# 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_lr302
_database_code_depnum_ccdc_archive 'CCDC 1433207'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H44 Cl2 N2 P2 Pt'
_chemical_formula_sum            'C22 H44 Cl2 N2 P2 Pt'
_chemical_formula_weight         664.52
_chemical_melting_point          ?
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                   9.9057(7)
_cell_length_b                   7.2983(5)
_cell_length_c                   17.7434(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.139(2)
_cell_angle_gamma                90
_cell_volume                     1281.86(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.128
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.5524.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.216
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4215
_reflns_number_total             4710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.078
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+6.1237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.018) H2B(0.018) H3A(0.021) H3B(0.021) H4A(0.02) H4B(0.02)
 H5(0.016) H6A(0.021) H6B(0.021) H7A(0.02) H7B(0.02) H8A(0.018) H8B(0.018)
 H9(0.02) H10A(0.041) H10B(0.041) H10C(0.041) H11A(0.048) H11B(0.048)
 H11C(0.048)
 Fixed X: Pt1(0.5) H2A(0.2493) H2B(0.281) H3A(0.2386) H3B(0.3282) H4A(0.4229)
 H4B(0.45) H5(0.6491) H6A(0.6509) H6B(0.7322) H7A(0.6102) H7B(0.4752)
 H8A(0.5912) H8B(0.4447) H9(0.8149) H10A(0.9599) H10B(1.0289) H10C(0.9689)
 H11A(0.7169) H11B(0.877) H11C(0.8107)
 Fixed Y: Pt1(0.5) H2A(0.8545) H2B(0.7043) H3A(0.5408) H3B(0.6737) H4A(0.3908)
 H4B(0.409) H5(0.4619) H6A(0.6211) H6B(0.7319) H7A(0.9461) H7B(0.8265)
 H8A(1.0384) H8B(1.0641) H9(0.5827) H10A(0.9153) H10B(0.7348) H10C(0.7331)
 H11A(0.7264) H11B(0.7107) H11C(0.9024)
 Fixed Z: Pt1(0) H2A(0.1623) H2B(0.1002) H3A(0.2059) H3B(0.2589) H4A(0.1636)
 H4B(0.2524) H5(0.1855) H6A(0.3009) H6B(0.2397) H7A(0.3029) H7B(0.2959)
 H8A(0.1799) H8B(0.2127) H9(0.0478) H10A(0.0781) H10B(0.0458) H10C(0.1283)
 H11A(-0.0598) H11B(-0.0673) H11C(-0.0453)
;
_atom_sites_solution_hydrogens   mixed
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.0000 0.00978(5) Uani 1 2 d S . .
Cl1 Cl 0.36177(8) 0.73152(10) -0.04837(4) 0.01627(13) Uani 1 1 d . . .
P1 P 0.56750(7) 0.68508(10) 0.10066(4) 0.00980(12) Uani 1 1 d . . .
N1 N 0.7122(3) 0.7993(4) 0.08757(16) 0.0156(5) Uani 1 1 d D . .
C1 C 0.4498(3) 0.8603(4) 0.13137(17) 0.0128(5) Uani 1 1 d . . .
C2 C 0.3160(3) 0.7613(4) 0.14762(18) 0.0153(5) Uani 1 1 d . . .
H2A H 0.2493 0.8545 0.1623 0.018 Uiso 1 1 calc R . .
H2B H 0.2810 0.7043 0.1002 0.018 Uiso 1 1 calc R . .
C3 C 0.3234(3) 0.6127(5) 0.20904(18) 0.0176(6) Uani 1 1 d . . .
H3A H 0.2386 0.5408 0.2059 0.021 Uiso 1 1 calc R . .
H3B H 0.3282 0.6737 0.2589 0.021 Uiso 1 1 calc R . .
C4 C 0.4435(3) 0.4793(4) 0.20471(19) 0.0169(5) Uani 1 1 d . . .
H4A H 0.4229 0.3908 0.1636 0.020 Uiso 1 1 calc R . .
H4B H 0.4500 0.4090 0.2524 0.020 Uiso 1 1 calc R . .
C5 C 0.5835(3) 0.5646(4) 0.19126(17) 0.0134(5) Uani 1 1 d . . .
H5 H 0.6491 0.4619 0.1855 0.016 Uiso 1 1 calc R . .
C6 C 0.6408(3) 0.6923(5) 0.25357(18) 0.0171(5) Uani 1 1 d . . .
H6A H 0.6509 0.6211 0.3009 0.021 Uiso 1 1 calc R . .
H6B H 0.7322 0.7319 0.2397 0.021 Uiso 1 1 calc R . .
C7 C 0.5565(3) 0.8638(4) 0.26904(18) 0.0171(5) Uani 1 1 d . . .
H7A H 0.6102 0.9461 0.3029 0.020 Uiso 1 1 calc R . .
H7B H 0.4752 0.8265 0.2959 0.020 Uiso 1 1 calc R . .
C8 C 0.5117(3) 0.9714(4) 0.19802(18) 0.0152(5) Uani 1 1 d . . .
H8A H 0.5912 1.0384 0.1799 0.018 Uiso 1 1 calc R . .
H8B H 0.4447 1.0641 0.2127 0.018 Uiso 1 1 calc R . .
C9 C 0.8202(3) 0.7191(4) 0.04336(19) 0.0170(5) Uani 1 1 d . . .
H9 H 0.8149 0.5827 0.0478 0.020 Uiso 1 1 calc R . .
C10 C 0.9567(3) 0.7811(6) 0.0769(2) 0.0274(7) Uani 1 1 d . . .
H10A H 0.9599 0.9153 0.0781 0.041 Uiso 1 1 calc R . .
H10B H 1.0289 0.7348 0.0458 0.041 Uiso 1 1 calc R . .
H10C H 0.9689 0.7331 0.1283 0.041 Uiso 1 1 calc R . .
C11 C 0.8048(4) 0.7691(7) -0.0396(2) 0.0317(9) Uani 1 1 d . . .
H11A H 0.7169 0.7264 -0.0598 0.048 Uiso 1 1 calc R . .
H11B H 0.8770 0.7107 -0.0673 0.048 Uiso 1 1 calc R . .
H11C H 0.8107 0.9024 -0.0453 0.048 Uiso 1 1 calc R . .
H1 H 0.435(4) 0.941(6) 0.092(2) 0.013(9) Uiso 1 1 d . . .
H1N H 0.699(5) 0.918(3) 0.082(3) 0.026(12) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3193(7) . ?
Pt1 Cl1 2.3193(7) 3_665 ?
Pt1 P1 2.3178(7) . ?
Pt1 P1 2.3178(7) 3_665 ?
P1 N1 1.681(3) . ?
P1 C1 1.828(3) . ?
P1 C5 1.834(3) . ?
N1 C9 1.472(4) . ?
N1 H1N 0.879(19) . ?
C1 C2 1.546(4) . ?
C1 C8 1.542(4) . ?
C1 H1 0.93(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.537(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.542(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.547(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.538(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.525(5) . ?
C9 C11 1.519(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl1 180.0 3_665 . ?
P1 Pt1 Cl1 89.43(3) 3_665 . ?
P1 Pt1 Cl1 90.57(3) . . ?
P1 Pt1 Cl1 89.43(3) . 3_665 ?
P1 Pt1 Cl1 90.57(3) 3_665 3_665 ?
P1 Pt1 P1 180.0 3_665 . ?
N1 P1 Pt1 113.91(10) . . ?
N1 P1 C1 104.54(13) . . ?
N1 P1 C5 108.21(14) . . ?
C1 P1 Pt1 117.94(10) . . ?
C1 P1 C5 96.27(14) . . ?
C5 P1 Pt1 114.15(10) . . ?
P1 N1 H1N 112(3) . . ?
C9 N1 P1 121.1(2) . . ?
C9 N1 H1N 116(3) . . ?
P1 C1 H1 107(3) . . ?
C2 C1 P1 106.8(2) . . ?
C2 C1 H1 109(3) . . ?
C8 C1 P1 110.9(2) . . ?
C8 C1 C2 115.0(2) . . ?
C8 C1 H1 107(3) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 116.3(2) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.3(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C3 C4 C5 116.8(2) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
P1 C5 H5 107.7 . . ?
C4 C5 P1 106.2(2) . . ?
C4 C5 H5 107.7 . . ?
C6 C5 P1 110.9(2) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 H5 107.7 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.7(2) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.4(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C8 H8A 108.0 . . ?
C1 C8 H8B 108.0 . . ?
C7 C8 C1 117.1(2) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
N1 C9 H9 108.2 . . ?
N1 C9 C10 109.0(3) . . ?
N1 C9 C11 111.9(3) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C10 111.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 N1 C9 -32.9(3) . . . . ?
Pt1 P1 C1 C2 54.7(2) . . . . ?
Pt1 P1 C1 C8 -179.36(16) . . . . ?
Pt1 P1 C5 C4 -58.0(2) . . . . ?
Pt1 P1 C5 C6 174.87(16) . . . . ?
Cl1 Pt1 P1 N1 -94.91(11) . . . . ?
Cl1 Pt1 P1 N1 85.09(11) 3_665 . . . ?
Cl1 Pt1 P1 C1 28.19(11) . . . . ?
Cl1 Pt1 P1 C1 -151.81(11) 3_665 . . . ?
Cl1 Pt1 P1 C5 140.11(10) . . . . ?
Cl1 Pt1 P1 C5 -39.89(10) 3_665 . . . ?
P1 N1 C9 C10 -146.2(3) . . . . ?
P1 N1 C9 C11 90.4(3) . . . . ?
P1 C1 C2 C3 60.3(3) . . . . ?
P1 C1 C8 C7 -57.8(3) . . . . ?
P1 C5 C6 C7 60.1(3) . . . . ?
N1 P1 C1 C2 -177.6(2) . . . . ?
N1 P1 C1 C8 -51.7(2) . . . . ?
N1 P1 C5 C4 174.1(2) . . . . ?
N1 P1 C5 C6 46.9(2) . . . . ?
C1 P1 N1 C9 -163.0(2) . . . . ?
C1 P1 C5 C4 66.5(2) . . . . ?
C1 P1 C5 C6 -60.7(2) . . . . ?
C1 C2 C3 C4 -45.2(4) . . . . ?
C2 C1 C8 C7 63.5(3) . . . . ?
C2 C3 C4 C5 45.4(4) . . . . ?
C3 C4 C5 P1 -60.1(3) . . . . ?
C3 C4 C5 C6 63.8(4) . . . . ?
C4 C5 C6 C7 -61.3(4) . . . . ?
C5 P1 N1 C9 95.2(3) . . . . ?
C5 P1 C1 C2 -67.0(2) . . . . ?
C5 P1 C1 C8 59.0(2) . . . . ?
C5 C6 C7 C8 -48.2(4) . . . . ?
C6 C7 C8 C1 47.3(4) . . . . ?
C8 C1 C2 C3 -63.1(3) . . . . ?
####################################################################### 
# 
# 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_jj142
_database_code_depnum_ccdc_archive 'CCDC 1433208'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H44 Cr N2 O4 P2'
_chemical_formula_sum            'C26 H44 Cr N2 O4 P2'
_chemical_formula_weight         562.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5739(2)
_cell_length_b                   12.2783(2)
_cell_length_c                   13.2759(2)
_cell_angle_alpha                69.2670(10)
_cell_angle_beta                 89.1370(10)
_cell_angle_gamma                71.6010(10)
_cell_volume                     1376.68(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.561
_cell_measurement_theta_min      2.6455
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.6707.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7506
_reflns_number_total             8447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.055
_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)+(0.0384P)²+0.5326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.018) H2A(0.022) H2B(0.022) H3A(0.023) H3B(0.023) H4A(0.02)
 H4B(0.02) H5(0.018) H6A(0.022) H6B(0.022) H7A(0.023) H7B(0.023) H8A(0.021)
 H8B(0.021) H9(0.021) H10A(0.033) H10B(0.033) H10C(0.033) H11A(0.042)
 H11B(0.042) H11C(0.042) H12(0.018) H13A(0.024) H13B(0.024) H14A(0.029)
 H14B(0.029) H15A(0.024) H15B(0.024) H16(0.019) H17A(0.023) H17B(0.023)
 H18A(0.027) H18B(0.027) H19A(0.022) H19B(0.022) H20(0.021) H21A(0.036)
 H21B(0.036) H21C(0.036) H22A(0.042) H22B(0.042) H22C(0.042)
 Fixed X: H1A(0.9396) H2A(0.7808) H2B(0.6966) H3A(0.5444) H3B(0.6731)
 H4A(0.5481) H4B(0.5745) H5(0.7259) H6A(0.823) H6B(0.9497) H7A(1.0253)
 H7B(0.8712) H8A(1.0889) H8B(1.0299) H9(1.0387) H10A(1.145) H10B(1.2643)
 H10C(1.2617) H11A(1.2386) H11B(1.2496) H11C(1.1151) H12(0.6254) H13A(0.5228)
 H13B(0.4005) H14A(0.4698) H14B(0.3149) H15A(0.2702) H15B(0.3289) H16(0.4328)
 H17A(0.6749) H17B(0.5854) H18A(0.6747) H18B(0.8124) H19A(0.8073) H19B(0.7791)
 H20(0.3265) H21A(0.1398) H21B(0.1216) H21C(0.2642) H22A(0.2024) H22B(0.091)
 H22C(0.0921)
 Fixed Y: H1A(0.3465) H2A(0.233) H2B(0.3744) H3A(0.2946) H3B(0.184)
 H4A(0.4198) H4B(0.2931) H5(0.3973) H6A(0.1828) H6B(0.2403) H7A(0.0683)
 H7B(0.1013) H8A(0.2121) H8B(0.137) H9(0.5773) H10A(0.4191) H10B(0.4748)
 H10C(0.348) H11A(0.4337) H11B(0.5558) H11C(0.5602) H12(0.9712) H13A(1.153)
 H13B(1.1081) H14A(1.1074) H14B(1.1701) H15A(0.9879) H15B(0.9916) H16(0.7951)
 H17A(0.7503) H17B(0.855) H18A(0.9941) H18B(0.8737) H19A(0.8569) H19B(0.9972)
 H20(0.7289) H21A(0.9444) H21B(0.8146) H21C(0.8377) H22A(0.8006) H22B(0.7808)
 H22C(0.9143)
 Fixed Z: H1A(0.4337) H2A(0.5126) H2B(0.4557) H3A(0.4056) H3B(0.396)
 H4A(0.2366) H4B(0.2243) H5(0.1206) H6A(0.1758) H6B(0.1619) H7A(0.3154)
 H7B(0.3596) H8A(0.3587) H8B(0.4615) H9(0.2001) H10A(0.3669) H10B(0.3088)
 H10C(0.3082) H11A(0.1003) H11B(0.1069) H11C(0.0379) H12(0.0965) H13A(0.1323)
 H13B(0.1002) H14A(0.3055) H14B(0.2368) H15A(0.285) H15B(0.3927) H16(0.3881)
 H17A(0.4413) H17B(0.4813) H18A(0.3678) H18B(0.4041) H19A(0.2409) H19B(0.2143)
 H20(0.1646) H21A(0.0016) H21B(0.0308) H21C(-0.0185) H22A(0.2936) H22B(0.222)
 H22C(0.2015)
;
_atom_sites_solution_hydrogens   constr
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.684080(17) 0.638747(15) 0.230681(13) 0.01169(5) Uani 1 1 d . . .
P1 P 0.83687(3) 0.43836(2) 0.25192(2) 0.01181(6) Uani 1 1 d . . .
P2 P 0.52679(3) 0.83350(2) 0.21961(2) 0.01208(6) Uani 1 1 d . . .
O1 O 0.52395(10) 0.63096(8) 0.03966(7) 0.02148(17) Uani 1 1 d . . .
O2 O 0.45772(9) 0.56427(8) 0.37779(7) 0.02161(17) Uani 1 1 d . . .
O3 O 0.91592(10) 0.61072(8) 0.39978(7) 0.02459(18) Uani 1 1 d . . .
O4 O 0.83272(10) 0.77694(9) 0.05074(7) 0.02514(18) Uani 1 1 d . . .
N1 N 0.99333(10) 0.43275(9) 0.19010(8) 0.01538(17) Uani 1 1 d D . .
H1N H 1.0375(17) 0.3660(13) 0.1832(13) 0.026(4) Uiso 1 1 d D . .
N2 N 0.36767(10) 0.88655(9) 0.13691(8) 0.01627(17) Uani 1 1 d D . .
H2N H 0.3191(18) 0.9640(13) 0.1197(14) 0.033(4) Uiso 1 1 d D . .
C1 C 0.88990(12) 0.31705(10) 0.38998(8) 0.01479(18) Uani 1 1 d . . .
H1A H 0.9396 0.3465 0.4337 0.018 Uiso 1 1 calc R . .
C2 C 0.74967(13) 0.29996(10) 0.44260(9) 0.0180(2) Uani 1 1 d . . .
H2A H 0.7808 0.2330 0.5126 0.022 Uiso 1 1 calc R . .
H2B H 0.6966 0.3744 0.4557 0.022 Uiso 1 1 calc R . .
C3 C 0.64021(13) 0.27237(10) 0.37905(9) 0.0188(2) Uani 1 1 d . . .
H3A H 0.5444 0.2946 0.4056 0.023 Uiso 1 1 calc R . .
H3B H 0.6731 0.1840 0.3960 0.023 Uiso 1 1 calc R . .
C4 C 0.61870(12) 0.33733(10) 0.25458(9) 0.01664(19) Uani 1 1 d . . .
H4A H 0.5481 0.4198 0.2366 0.020 Uiso 1 1 calc R . .
H4B H 0.5745 0.2931 0.2243 0.020 Uiso 1 1 calc R . .
C5 C 0.75829(12) 0.34873(10) 0.19774(8) 0.01462(18) Uani 1 1 d . . .
H5 H 0.7259 0.3973 0.1206 0.018 Uiso 1 1 calc R . .
C6 C 0.87168(13) 0.22423(10) 0.20630(9) 0.0182(2) Uani 1 1 d . . .
H6A H 0.8230 0.1828 0.1758 0.022 Uiso 1 1 calc R . .
H6B H 0.9497 0.2403 0.1619 0.022 Uiso 1 1 calc R . .
C7 C 0.94336(13) 0.13587(10) 0.32094(10) 0.0189(2) Uani 1 1 d . . .
H7A H 1.0253 0.0683 0.3154 0.023 Uiso 1 1 calc R . .
H7B H 0.8712 0.1013 0.3596 0.023 Uiso 1 1 calc R . .
C8 C 1.00083(12) 0.19575(10) 0.38764(9) 0.0176(2) Uani 1 1 d . . .
H8A H 1.0889 0.2121 0.3587 0.021 Uiso 1 1 calc R . .
H8B H 1.0299 0.1370 0.4615 0.021 Uiso 1 1 calc R . .
C9 C 1.09707(12) 0.49537(10) 0.20118(9) 0.0172(2) Uani 1 1 d . . .
H9 H 1.0387 0.5773 0.2001 0.021 Uiso 1 1 calc R . .
C10 C 1.20172(13) 0.42808(11) 0.30600(10) 0.0220(2) Uani 1 1 d . . .
H10A H 1.1450 0.4191 0.3669 0.033 Uiso 1 1 calc R . .
H10B H 1.2643 0.4748 0.3088 0.033 Uiso 1 1 calc R . .
H10C H 1.2617 0.3480 0.3082 0.033 Uiso 1 1 calc R . .
C11 C 1.18303(15) 0.51289(14) 0.10244(11) 0.0282(3) Uani 1 1 d . . .
H11A H 1.2386 0.4337 0.1003 0.042 Uiso 1 1 calc R . .
H11B H 1.2496 0.5558 0.1069 0.042 Uiso 1 1 calc R . .
H11C H 1.1151 0.5602 0.0379 0.042 Uiso 1 1 calc R . .
C12 C 0.59556(12) 0.96508(9) 0.16867(9) 0.01525(19) Uani 1 1 d . . .
H12 H 0.6254 0.9712 0.0965 0.018 Uiso 1 1 calc R . .
C13 C 0.47716(13) 1.08920(10) 0.15675(10) 0.0202(2) Uani 1 1 d . . .
H13A H 0.5228 1.1530 0.1323 0.024 Uiso 1 1 calc R . .
H13B H 0.4005 1.1081 0.1002 0.024 Uiso 1 1 calc R . .
C14 C 0.40252(14) 1.09700(11) 0.25854(11) 0.0242(2) Uani 1 1 d . . .
H14A H 0.4698 1.1074 0.3055 0.029 Uiso 1 1 calc R . .
H14B H 0.3149 1.1701 0.2368 0.029 Uiso 1 1 calc R . .
C15 C 0.35708(13) 0.98474(11) 0.32410(10) 0.0202(2) Uani 1 1 d . . .
H15A H 0.2702 0.9879 0.2850 0.024 Uiso 1 1 calc R . .
H15B H 0.3289 0.9916 0.3927 0.024 Uiso 1 1 calc R . .
C16 C 0.47615(12) 0.85802(10) 0.34751(9) 0.01581(19) Uani 1 1 d . . .
H16 H 0.4328 0.7951 0.3881 0.019 Uiso 1 1 calc R . .
C17 C 0.61586(13) 0.83709(11) 0.41728(9) 0.0190(2) Uani 1 1 d . . .
H17A H 0.6749 0.7503 0.4413 0.023 Uiso 1 1 calc R . .
H17B H 0.5854 0.8550 0.4813 0.023 Uiso 1 1 calc R . .
C18 C 0.71549(14) 0.91340(12) 0.36278(10) 0.0222(2) Uani 1 1 d . . .
H18A H 0.6747 0.9941 0.3678 0.027 Uiso 1 1 calc R . .
H18B H 0.8124 0.8737 0.4041 0.027 Uiso 1 1 calc R . .
C19 C 0.73621(12) 0.93208(10) 0.24344(9) 0.0181(2) Uani 1 1 d . . .
H19A H 0.8073 0.8569 0.2409 0.022 Uiso 1 1 calc R . .
H19B H 0.7791 0.9972 0.2143 0.022 Uiso 1 1 calc R . .
C20 C 0.26665(12) 0.81638(11) 0.14196(9) 0.0174(2) Uani 1 1 d . . .
H20 H 0.3265 0.7289 0.1646 0.021 Uiso 1 1 calc R . .
C21 C 0.19110(14) 0.85702(13) 0.02852(10) 0.0240(2) Uani 1 1 d . . .
H21A H 0.1398 0.9444 0.0016 0.036 Uiso 1 1 calc R . .
H21B H 0.1216 0.8146 0.0308 0.036 Uiso 1 1 calc R . .
H21C H 0.2642 0.8377 -0.0185 0.036 Uiso 1 1 calc R . .
C22 C 0.15245(14) 0.82920(14) 0.22220(11) 0.0278(3) Uani 1 1 d . . .
H22A H 0.2024 0.8006 0.2936 0.042 Uiso 1 1 calc R . .
H22B H 0.0910 0.7808 0.2220 0.042 Uiso 1 1 calc R . .
H22C H 0.0921 0.9143 0.2015 0.042 Uiso 1 1 calc R . .
C23 C 0.58025(12) 0.63526(10) 0.11361(9) 0.01580(19) Uani 1 1 d . . .
C24 C 0.54960(12) 0.58625(10) 0.32556(9) 0.01575(19) Uani 1 1 d . . .
C25 C 0.82334(12) 0.62323(10) 0.33840(9) 0.0168(2) Uani 1 1 d . . .
C26 C 0.78111(12) 0.72160(10) 0.12154(9) 0.01681(19) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 P1 2.3499(3) . ?
Cr1 P2 2.3434(3) . ?
Cr1 C23 1.8778(11) . ?
Cr1 C24 1.8868(11) . ?
Cr1 C25 1.8876(12) . ?
Cr1 C26 1.8734(11) . ?
P1 N1 1.6912(9) . ?
P1 C1 1.8583(11) . ?
P1 C5 1.8423(10) . ?
P2 N2 1.6935(10) . ?
P2 C12 1.8400(10) . ?
P2 C16 1.8586(11) . ?
O1 C23 1.1522(14) . ?
O2 C24 1.1517(13) . ?
O3 C25 1.1491(14) . ?
O4 C26 1.1555(14) . ?
N1 H1N 0.833(13) . ?
N1 C9 1.4717(13) . ?
N2 H2N 0.862(14) . ?
N2 C20 1.4715(14) . ?
C1 H1A 0.9800 . ?
C1 C2 1.5428(15) . ?
C1 C8 1.5429(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5420(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5435(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5453(14) . ?
C5 H5 0.9800 . ?
C5 C6 1.5366(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5352(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5357(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.5259(17) . ?
C9 C11 1.5236(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.5416(15) . ?
C12 C19 1.5407(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5380(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5376(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5380(16) . ?
C16 H16 0.9800 . ?
C16 C17 1.5378(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5410(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5376(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.5209(16) . ?
C20 C22 1.5265(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 Cr1 P1 176.553(11) . . ?
C23 Cr1 P1 86.41(3) . . ?
C23 Cr1 P2 94.99(3) . . ?
C23 Cr1 C24 91.35(5) . . ?
C23 Cr1 C25 168.03(5) . . ?
C24 Cr1 P1 94.90(3) . . ?
C24 Cr1 P2 81.93(3) . . ?
C24 Cr1 C25 96.45(5) . . ?
C25 Cr1 P1 83.90(3) . . ?
C25 Cr1 P2 95.08(3) . . ?
C26 Cr1 P1 96.11(3) . . ?
C26 Cr1 P2 87.18(3) . . ?
C26 Cr1 C23 83.22(5) . . ?
C26 Cr1 C24 167.38(5) . . ?
C26 Cr1 C25 90.83(5) . . ?
N1 P1 Cr1 114.22(3) . . ?
N1 P1 C1 107.28(5) . . ?
N1 P1 C5 101.75(5) . . ?
C1 P1 Cr1 119.34(4) . . ?
C5 P1 Cr1 117.19(4) . . ?
C5 P1 C1 94.10(5) . . ?
N2 P2 Cr1 114.07(4) . . ?
N2 P2 C12 101.64(5) . . ?
N2 P2 C16 107.19(5) . . ?
C12 P2 Cr1 118.50(4) . . ?
C12 P2 C16 94.10(5) . . ?
C16 P2 Cr1 118.46(4) . . ?
P1 N1 H1N 115.3(11) . . ?
C9 N1 P1 124.79(7) . . ?
C9 N1 H1N 111.4(11) . . ?
P2 N2 H2N 115.0(12) . . ?
C20 N2 P2 124.70(8) . . ?
C20 N2 H2N 110.9(12) . . ?
P1 C1 H1A 107.5 . . ?
C2 C1 P1 109.83(7) . . ?
C2 C1 H1A 107.5 . . ?
C2 C1 C8 112.96(9) . . ?
C8 C1 P1 111.30(7) . . ?
C8 C1 H1A 107.5 . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.17(9) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
C2 C3 C4 117.17(9) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C3 C4 C5 117.05(9) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
P1 C5 H5 107.4 . . ?
C4 C5 P1 107.62(7) . . ?
C4 C5 H5 107.4 . . ?
C6 C5 P1 112.90(7) . . ?
C6 C5 C4 113.80(9) . . ?
C6 C5 H5 107.4 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.95(9) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.46(9) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C1 C8 H8A 108.5 . . ?
C1 C8 H8B 108.5 . . ?
C7 C8 C1 115.27(9) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 H9 107.9 . . ?
N1 C9 C10 113.83(9) . . ?
N1 C9 C11 108.02(10) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 111.10(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12 107.4 . . ?
C13 C12 P2 113.17(7) . . ?
C13 C12 H12 107.4 . . ?
C19 C12 P2 106.90(7) . . ?
C19 C12 H12 107.4 . . ?
C19 C12 C13 114.11(9) . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 C12 116.73(9) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.14(10) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.52(9) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
P2 C16 H16 107.3 . . ?
C15 C16 P2 110.95(8) . . ?
C15 C16 H16 107.3 . . ?
C17 C16 P2 110.16(7) . . ?
C17 C16 C15 113.61(9) . . ?
C17 C16 H16 107.3 . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
C16 C17 C18 116.43(9) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 C17 116.82(9) . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C12 C19 H19A 108.2 . . ?
C12 C19 H19B 108.2 . . ?
C18 C19 C12 116.24(9) . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
N2 C20 H20 107.9 . . ?
N2 C20 C21 108.37(9) . . ?
N2 C20 C22 113.75(10) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.83(10) . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Cr1 176.21(9) . . ?
O2 C24 Cr1 173.69(10) . . ?
O3 C25 Cr1 175.10(10) . . ?
O4 C26 Cr1 175.89(10) . . ?

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
Cr1 P1 N1 C9 49.93(10) . . . . ?
Cr1 P1 C1 C2 59.09(8) . . . . ?
Cr1 P1 C1 C8 -175.06(6) . . . . ?
Cr1 P1 C5 C4 -58.97(8) . . . . ?
Cr1 P1 C5 C6 174.61(6) . . . . ?
Cr1 P2 N2 C20 50.89(9) . . . . ?
Cr1 P2 C12 C13 175.30(6) . . . . ?
Cr1 P2 C12 C19 -58.22(8) . . . . ?
Cr1 P2 C16 C15 -172.54(6) . . . . ?
Cr1 P2 C16 C17 60.78(8) . . . . ?
P1 N1 C9 C10 79.09(12) . . . . ?
P1 N1 C9 C11 -157.01(9) . . . . ?
P1 C1 C2 C3 54.58(11) . . . . ?
P1 C1 C8 C7 -61.67(11) . . . . ?
P1 C5 C6 C7 58.59(11) . . . . ?
P2 N2 C20 C21 -149.68(9) . . . . ?
P2 N2 C20 C22 86.57(12) . . . . ?
P2 C12 C13 C14 55.85(12) . . . . ?
P2 C12 C19 C18 -62.90(11) . . . . ?
P2 C16 C17 C18 54.88(12) . . . . ?
N1 P1 C1 C2 -169.02(7) . . . . ?
N1 P1 C1 C8 -43.17(8) . . . . ?
N1 P1 C5 C4 175.73(7) . . . . ?
N1 P1 C5 C6 49.30(8) . . . . ?
N2 P2 C12 C13 49.44(9) . . . . ?
N2 P2 C12 C19 175.92(7) . . . . ?
N2 P2 C16 C15 -41.74(9) . . . . ?
N2 P2 C16 C17 -168.42(7) . . . . ?
C1 P1 N1 C9 -84.70(10) . . . . ?
C1 P1 C5 C4 67.12(8) . . . . ?
C1 P1 C5 C6 -59.30(8) . . . . ?
C1 C2 C3 C4 -36.52(14) . . . . ?
C2 C1 C8 C7 62.43(12) . . . . ?
C2 C3 C4 C5 39.75(14) . . . . ?
C3 C4 C5 P1 -60.16(11) . . . . ?
C3 C4 C5 C6 65.74(12) . . . . ?
C4 C5 C6 C7 -64.46(12) . . . . ?
C5 P1 N1 C9 177.18(9) . . . . ?
C5 P1 C1 C2 -65.37(8) . . . . ?
C5 P1 C1 C8 60.48(8) . . . . ?
C5 C6 C7 C8 -47.64(13) . . . . ?
C6 C7 C8 C1 49.61(13) . . . . ?
C8 C1 C2 C3 -70.32(12) . . . . ?
C12 P2 N2 C20 179.62(9) . . . . ?
C12 P2 C16 C15 61.79(8) . . . . ?
C12 P2 C16 C17 -64.89(8) . . . . ?
C12 C13 C14 C15 -43.89(15) . . . . ?
C13 C12 C19 C18 63.01(12) . . . . ?
C13 C14 C15 C16 47.53(15) . . . . ?
C14 C15 C16 P2 -62.02(12) . . . . ?
C14 C15 C16 C17 62.74(13) . . . . ?
C15 C16 C17 C18 -70.30(13) . . . . ?
C16 P2 N2 C20 -82.32(9) . . . . ?
C16 P2 C12 C13 -59.06(9) . . . . ?
C16 P2 C12 C19 67.42(8) . . . . ?
C16 C17 C18 C19 -39.17(15) . . . . ?
C17 C18 C19 C12 43.91(14) . . . . ?
C19 C12 C13 C14 -66.69(13) . . . . ?
C23 Cr1 P1 N1 95.22(5) . . . . ?
C23 Cr1 P1 C1 -135.99(5) . . . . ?
C23 Cr1 P1 C5 -23.60(5) . . . . ?
C23 Cr1 P2 N2 11.73(5) . . . . ?
C23 Cr1 P2 C12 -107.89(5) . . . . ?
C23 Cr1 P2 C16 139.35(5) . . . . ?
C24 Cr1 P1 N1 -173.73(5) . . . . ?
C24 Cr1 P1 C1 -44.94(5) . . . . ?
C24 Cr1 P1 C5 67.45(5) . . . . ?
C24 Cr1 P2 N2 -78.94(5) . . . . ?
C24 Cr1 P2 C12 161.45(5) . . . . ?
C24 Cr1 P2 C16 48.68(5) . . . . ?
C25 Cr1 P1 N1 -77.74(5) . . . . ?
C25 Cr1 P1 C1 51.04(5) . . . . ?
C25 Cr1 P1 C5 163.44(5) . . . . ?
C25 Cr1 P2 N2 -174.75(5) . . . . ?
C25 Cr1 P2 C12 65.64(5) . . . . ?
C25 Cr1 P2 C16 -47.13(5) . . . . ?
C26 Cr1 P1 N1 12.44(5) . . . . ?
C26 Cr1 P1 C1 141.23(5) . . . . ?
C26 Cr1 P1 C5 -106.38(5) . . . . ?
C26 Cr1 P2 N2 94.66(5) . . . . ?
C26 Cr1 P2 C12 -24.95(5) . . . . ?
C26 Cr1 P2 C16 -137.72(5) . . . . ?
####################################################################### 
# 
# 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_lr305
_database_code_depnum_ccdc_archive 'CCDC 1433209'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H60 Cl2 N2 P2 Pt'
_chemical_formula_sum            'C30 H60 Cl2 N2 P2 Pt'
_chemical_formula_weight         776.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3900 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.448(4)
_cell_length_b                   9.493(5)
_cell_length_c                   10.788(5)
_cell_angle_alpha                109.190(10)
_cell_angle_beta                 107.174(9)
_cell_angle_gamma                93.167(15)
_cell_volume                     860.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0285 after correction.
The Ratio of minimum to maximum transmission is 0.6777.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.166
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6208
_reflns_number_total             6208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.075
_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)+(0.0239P)²+0.6220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0426
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.03) H2A(0.059) H2B(0.059) H3A(0.086) H3B(0.086) H4A(0.082)
 H4B(0.082) H5A(0.066) H5B(0.066) H6A(0.053) H6B(0.053) H7(0.028) H8A(0.043)
 H8B(0.043) H9A(0.061) H9B(0.061) H10A(0.076) H10B(0.076) H11A(0.06) H11B(0.06)
 H12A(0.05) H12B(0.05) H13(0.028) H14A(0.124) H14B(0.124) H14C(0.124)
 H15A(0.08) H15B(0.08) H15C(0.08)
 Fixed X: H1(0.6289) H2A(0.7861) H2B(0.7248) H3A(0.8967) H3B(0.9893)
 H4A(1.0713) H4B(1.0096) H5A(0.9101) H5B(0.8468) H6A(0.7411) H6B(0.6479)
 H7(0.4872) H8A(0.2765) H8B(0.1823) H9A(0.2915) H9B(0.1181) H10A(0.1261)
 H10B(0.1855) H11A(0.4348) H11B(0.3423) H12A(0.4968) H12B(0.3229) H13(0.3855)
 H14A(0.4685) H14B(0.3302) H14C(0.3061) H15A(0.0961) H15B(0.1426) H15C(0.1319)
 Pt1(0.5)
 Fixed Y: H1(0.6225) H2A(0.928) H2B(0.8284) H3A(0.6614) H3B(0.83) H4A(0.6923)
 H4B(0.839) H5A(0.6339) H5B(0.537) H6A(0.8035) H6B(0.6353) H7(0.9212)
 H8A(0.9914) H8B(0.8251) H9A(1.0362) H9B(0.9824) H10A(0.7355) H10B(0.853)
 H11A(0.8339) H11B(0.6677) H12A(0.6713) H12B(0.6205) H13(0.4781) H14A(0.4207)
 H14B(0.2915) H14C(0.4226) H15A(0.4551) H15B(0.3394) H15C(0.5092) Pt1(1)
 Fixed Z: H1(0.2272) H2A(0.3482) H2B(0.1851) H3A(0.2163) H3B(0.2834)
 H4A(0.4323) H4B(0.5077) H5A(0.5469) H5B(0.3833) H6A(0.5193) H6B(0.4544)
 H7(0.1491) H8A(0.2114) H8B(0.1177) H9A(0.0127) H9B(-0.0132) H10A(-0.1557)
 H10B(-0.2144) H11A(-0.1099) H11B(-0.2062) H12A(0.0151) H12B(-0.01) H13(0.1347)
 H14A(0.3347) H14B(0.2257) H14C(0.3522) H15A(0.1654) H15B(0.044) H15C(0.0505)
 Pt1(0.5)
;
_atom_sites_solution_hydrogens   mixed
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65254(18) 0.72455(19) 0.30254(18) 0.0250(3) Uani 1 1 d . . .
H1 H 0.6289 0.6225 0.2272 0.030 Uiso 1 1 calc R . .
C2 C 0.7663(3) 0.8239(3) 0.2791(4) 0.0491(6) Uani 1 1 d . . .
H2A H 0.7861 0.9280 0.3482 0.059 Uiso 1 1 calc R . .
H2B H 0.7248 0.8284 0.1851 0.059 Uiso 1 1 calc R . .
C3 C 0.9149(3) 0.7601(4) 0.2930(5) 0.0718(11) Uani 1 1 d . . .
H3A H 0.8967 0.6614 0.2163 0.086 Uiso 1 1 calc R . .
H3B H 0.9893 0.8300 0.2834 0.086 Uiso 1 1 calc R . .
C4 C 0.9801(3) 0.7391(4) 0.4311(4) 0.0684(10) Uani 1 1 d . . .
H4A H 1.0713 0.6923 0.4323 0.082 Uiso 1 1 calc R . .
H4B H 1.0096 0.8390 0.5077 0.082 Uiso 1 1 calc R . .
C5 C 0.8677(3) 0.6404(4) 0.4538(3) 0.0546(7) Uani 1 1 d . . .
H5A H 0.9101 0.6339 0.5469 0.066 Uiso 1 1 calc R . .
H5B H 0.8468 0.5370 0.3833 0.066 Uiso 1 1 calc R . .
C6 C 0.7213(2) 0.7044(3) 0.4429(2) 0.0441(5) Uani 1 1 d . . .
H6A H 0.7411 0.8035 0.5193 0.053 Uiso 1 1 calc R . .
H6B H 0.6479 0.6353 0.4544 0.053 Uiso 1 1 calc R . .
C7 C 0.4095(2) 0.83835(19) 0.13870(16) 0.0232(3) Uani 1 1 d . . .
H7 H 0.4872 0.9212 0.1491 0.028 Uiso 1 1 calc R . .
C8 C 0.2630(2) 0.9025(3) 0.1264(2) 0.0360(4) Uani 1 1 d . . .
H8A H 0.2765 0.9914 0.2114 0.043 Uiso 1 1 calc R . .
H8B H 0.1823 0.8251 0.1177 0.043 Uiso 1 1 calc R . .
C9 C 0.2172(3) 0.9495(4) -0.0019(3) 0.0506(7) Uani 1 1 d . . .
H9A H 0.2915 1.0362 0.0127 0.061 Uiso 1 1 calc R . .
H9B H 0.1181 0.9824 -0.0132 0.061 Uiso 1 1 calc R . .
C10 C 0.2087(4) 0.8174(4) -0.1351(3) 0.0635(10) Uani 1 1 d . . .
H10A H 0.1261 0.7355 -0.1557 0.076 Uiso 1 1 calc R . .
H10B H 0.1855 0.8530 -0.2144 0.076 Uiso 1 1 calc R . .
C11 C 0.3541(4) 0.7554(3) -0.1207(2) 0.0497(7) Uani 1 1 d . . .
H11A H 0.4348 0.8339 -0.1099 0.060 Uiso 1 1 calc R . .
H11B H 0.3423 0.6677 -0.2062 0.060 Uiso 1 1 calc R . .
C12 C 0.3986(3) 0.7061(2) 0.00486(19) 0.0415(5) Uani 1 1 d . . .
H12A H 0.4968 0.6713 0.0151 0.050 Uiso 1 1 calc R . .
H12B H 0.3229 0.6205 -0.0100 0.050 Uiso 1 1 calc R . .
C13 C 0.3217(2) 0.49402(18) 0.19574(18) 0.0236(3) Uani 1 1 d . . .
H13 H 0.3855 0.4781 0.1347 0.028 Uiso 1 1 calc R . .
C14 C 0.3600(5) 0.3989(3) 0.2849(4) 0.0827(14) Uani 1 1 d . . .
H14A H 0.4685 0.4207 0.3347 0.124 Uiso 1 1 calc R . .
H14B H 0.3302 0.2915 0.2257 0.124 Uiso 1 1 calc R . .
H14C H 0.3061 0.4226 0.3522 0.124 Uiso 1 1 calc R . .
C15 C 0.1588(3) 0.4451(3) 0.1061(3) 0.0536(7) Uani 1 1 d . . .
H15A H 0.0961 0.4551 0.1654 0.080 Uiso 1 1 calc R . .
H15B H 0.1426 0.3394 0.0440 0.080 Uiso 1 1 calc R . .
H15C H 0.1319 0.5092 0.0505 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.60090(5) 1.15257(4) 0.40815(4) 0.02455(7) Uani 1 1 d . . .
N1 N 0.34947(16) 0.65479(15) 0.28302(15) 0.0212(2) Uani 1 1 d D . .
P1 P 0.47340(4) 0.79573(4) 0.29848(4) 0.01666(6) Uani 1 1 d . . .
Pt1 Pt 0.5000 1.0000 0.5000 0.01475(2) Uani 1 2 d S . .
H1N H 0.329(3) 0.668(3) 0.360(2) 0.036(7) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.521(3) . ?
C1 C6 1.541(3) . ?
C1 P1 1.8507(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.546(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.503(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.530(3) . ?
C7 C12 1.542(3) . ?
C7 P1 1.8359(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.543(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.510(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.508(3) . ?
C13 C15 1.505(3) . ?
C13 N1 1.466(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Cl1 Pt1 2.3102(8) . ?
N1 P1 1.6594(16) . ?
N1 H1N 0.871(17) . ?
P1 Pt1 2.3241(10) . ?
Pt1 Cl1 2.3102(8) 2_676 ?
Pt1 P1 2.3241(10) 2_676 ?

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
C2 C1 H1 107.8 . . ?
C2 C1 C6 110.10(19) . . ?
C2 C1 P1 114.45(15) . . ?
C6 C1 H1 107.8 . . ?
C6 C1 P1 108.63(13) . . ?
P1 C1 H1 107.8 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.5(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.7(3) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 110.9(2) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.7(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.4(2) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 H7 106.3 . . ?
C8 C7 C12 111.94(18) . . ?
C8 C7 P1 110.77(12) . . ?
C12 C7 H7 106.3 . . ?
C12 C7 P1 114.52(14) . . ?
P1 C7 H7 106.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.26(18) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.2(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 111.90(19) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.1(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 C7 110.60(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 H13 109.1 . . ?
C15 C13 H13 109.1 . . ?
C15 C13 C14 108.9(2) . . ?
N1 C13 H13 109.1 . . ?
N1 C13 C14 110.48(18) . . ?
N1 C13 C15 110.01(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 N1 P1 129.64(12) . . ?
C13 N1 H1N 111.8(19) . . ?
P1 N1 H1N 112.4(19) . . ?
C1 P1 Pt1 111.79(6) . . ?
C7 P1 C1 106.24(8) . . ?
C7 P1 Pt1 113.93(7) . . ?
N1 P1 C1 107.49(8) . . ?
N1 P1 C7 107.71(8) . . ?
N1 P1 Pt1 109.40(6) . . ?
Cl1 Pt1 Cl1 180.0 2_676 . ?
Cl1 Pt1 P1 88.19(4) . . ?
Cl1 Pt1 P1 91.81(4) 2_676 . ?
Cl1 Pt1 P1 88.19(4) 2_676 2_676 ?
Cl1 Pt1 P1 91.81(4) . 2_676 ?
P1 Pt1 P1 180.0 2_676 . ?

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
C1 C2 C3 C4 -55.1(4) . . . . ?
C1 P1 Pt1 Cl1 80.08(7) . . . . ?
C1 P1 Pt1 Cl1 -99.92(7) . . . 2_676 ?
C2 C1 C6 C5 -55.9(3) . . . . ?
C2 C1 P1 C7 49.98(18) . . . . ?
C2 C1 P1 N1 165.07(17) . . . . ?
C2 C1 P1 Pt1 -74.87(18) . . . . ?
C2 C3 C4 C5 55.6(3) . . . . ?
C3 C4 C5 C6 -55.4(3) . . . . ?
C4 C5 C6 C1 56.5(3) . . . . ?
C6 C1 C2 C3 54.0(3) . . . . ?
C6 C1 P1 C7 173.46(15) . . . . ?
C6 C1 P1 N1 -71.45(16) . . . . ?
C6 C1 P1 Pt1 48.61(16) . . . . ?
C7 C8 C9 C10 54.2(3) . . . . ?
C7 P1 Pt1 Cl1 -40.37(7) . . . . ?
C7 P1 Pt1 Cl1 139.63(7) . . . 2_676 ?
C8 C7 C12 C11 56.3(2) . . . . ?
C8 C7 P1 C1 -178.53(13) . . . . ?
C8 C7 P1 N1 66.53(15) . . . . ?
C8 C7 P1 Pt1 -55.01(14) . . . . ?
C8 C9 C10 C11 -55.4(3) . . . . ?
C9 C10 C11 C12 56.1(3) . . . . ?
C10 C11 C12 C7 -56.1(3) . . . . ?
C12 C7 C8 C9 -55.3(2) . . . . ?
C12 C7 P1 C1 53.72(16) . . . . ?
C12 C7 P1 N1 -61.22(17) . . . . ?
C12 C7 P1 Pt1 177.23(13) . . . . ?
C13 N1 P1 C1 -41.81(17) . . . . ?
C13 N1 P1 C7 72.29(17) . . . . ?
C13 N1 P1 Pt1 -163.38(13) . . . . ?
C14 C13 N1 P1 114.8(3) . . . . ?
C15 C13 N1 P1 -124.9(2) . . . . ?
N1 P1 Pt1 Cl1 -160.98(6) . . . . ?
N1 P1 Pt1 Cl1 19.02(6) . . . 2_676 ?
P1 C1 C2 C3 176.7(2) . . . . ?
P1 C1 C6 C5 178.02(19) . . . . ?
P1 C7 C8 C9 175.52(17) . . . . ?
P1 C7 C12 C11 -176.51(17) . . . . ?
####################################################################### 
# 
# 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_jj228
_database_code_depnum_ccdc_archive 'CCDC 1433210'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2015-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H47 Cl2 N P2 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C27 H49 Cl8 N P2 Pt'
_chemical_formula_weight         928.30
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.9631(6)
_cell_length_b                   27.7581(8)
_cell_length_c                   17.7763(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10837.4(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7619.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            300699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18071
_reflns_number_total             24915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         4.133
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         24915
_refine_ls_number_restraints     955
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.083
_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)+(0.0478P)²+141.1898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          
;
Refined as racemic twin. RIGU applied to thermal parameters.
Large residuals near Pt metal centres.
;

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.715(17) 0.285(17)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C51) = Uanis(C1)
Uanis(N3) = Uanis(N2) = Uanis(N1)
Uanis(C81) = Uanis(C77)
Uanis(C80) = Uanis(C76)
Uanis(Cl24) = Uanis(Cl23)
Uanis(C5) = Uanis(C6)
Uanis(P3) = Uanis(P4)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H80(0.68399) H80A(0.31601) Cl19(0.68399) Cl20(0.68399)
 Cl21(0.68399) Cl22(0.31601) Cl23(0.31601) Cl24(0.31601) H81(0.73555)
 H81A(0.26445) Cl25(0.73555) Cl26(0.73555) Cl27(0.73555) Cl28(0.26445)
 Cl29(0.26445) Cl30(0.26445)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C20(H20), C27(H27), C33(H33), C39(H39), C45(H45),
 C52(H52), C58(H58), C64(H64), C70(H70), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80), C80(H80A), C81(H81), C81(H81A)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
 C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
  C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24770(4) 0.88455(4) 0.26196(4) 0.0260(2) Uani 1 1 d . U . . .
P1 P 0.2427(3) 0.9543(2) 0.1976(4) 0.0328(13) Uani 1 1 d . U . . .
P2 P 0.2563(3) 0.9451(2) 0.3419(4) 0.0295(13) Uani 1 1 d . U . . .
Cl1 Cl 0.2377(3) 0.8280(2) 0.1637(3) 0.0331(12) Uani 1 1 d . U . . .
Cl2 Cl 0.2556(3) 0.82130(19) 0.3514(4) 0.0372(16) Uani 1 1 d . U . . .
N1 N 0.2552(7) 0.9889(5) 0.2780(9) 0.0302(13) Uani 1 1 d . U . . .
C1 C 0.2537(9) 1.0401(6) 0.2861(10) 0.034(2) Uani 1 1 d . U . . .
H1A H 0.2837 1.0547 0.2523 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.2634 1.0487 0.3382 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.2130 1.0520 0.2734 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.1690(10) 0.9716(8) 0.1572(15) 0.047(5) Uani 1 1 d . U . . .
H2 H 0.1439 0.9803 0.2021 0.057 Uiso 1 1 calc R . . . .
C3 C 0.1365(13) 0.9313(10) 0.124(2) 0.083(9) Uani 1 1 d . U . . .
H3A H 0.1370 0.9041 0.1603 0.099 Uiso 1 1 calc R . . . .
H3B H 0.1583 0.9207 0.0784 0.099 Uiso 1 1 calc R . . . .
C4 C 0.0689(12) 0.9428(9) 0.1032(16) 0.056(6) Uani 1 1 d . U . . .
H4A H 0.0499 0.9149 0.0777 0.067 Uiso 1 1 calc R . . . .
H4B H 0.0451 0.9503 0.1490 0.067 Uiso 1 1 calc R . . . .
C5 C 0.0705(15) 0.9857(11) 0.0515(18) 0.073(6) Uani 1 1 d . U . . .
H5A H 0.0284 0.9934 0.0356 0.088 Uiso 1 1 calc R . . . .
H5B H 0.0941 0.9772 0.0060 0.088 Uiso 1 1 calc R . . . .
C6 C 0.0990(13) 1.0307(10) 0.0880(19) 0.073(6) Uani 1 1 d . U . . .
H6A H 0.0761 1.0400 0.1338 0.088 Uiso 1 1 calc R . . . .
H6B H 0.0986 1.0581 0.0524 0.088 Uiso 1 1 calc R . . . .
C7 C 0.1666(12) 1.0165(9) 0.1087(17) 0.062(7) Uani 1 1 d . U . . .
H7A H 0.1899 1.0108 0.0619 0.074 Uiso 1 1 calc R . . . .
H7B H 0.1860 1.0435 0.1360 0.074 Uiso 1 1 calc R . . . .
C8 C 0.2998(9) 0.9697(8) 0.1266(12) 0.039(4) Uani 1 1 d . U . . .
H8 H 0.2909 1.0028 0.1074 0.047 Uiso 1 1 calc R . . . .
C9 C 0.2962(11) 0.9344(10) 0.0604(14) 0.052(5) Uani 1 1 d . U . . .
H9A H 0.3035 0.9012 0.0786 0.062 Uiso 1 1 calc R . . . .
H9B H 0.2550 0.9356 0.0380 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3425(10) 0.9469(8) 0.0018(13) 0.041(4) Uani 1 1 d . U . . .
H10A H 0.3344 0.9797 -0.0173 0.049 Uiso 1 1 calc R . . . .
H10B H 0.3389 0.9241 -0.0409 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4062(11) 0.9445(8) 0.0335(13) 0.042(5) Uani 1 1 d . U . . .
H11A H 0.4362 0.9534 -0.0058 0.051 Uiso 1 1 calc R . . . .
H11B H 0.4153 0.9114 0.0508 0.051 Uiso 1 1 calc R . . . .
C12 C 0.4102(10) 0.9802(8) 0.1002(13) 0.041(4) Uani 1 1 d . U . . .
H12A H 0.4518 0.9790 0.1217 0.049 Uiso 1 1 calc R . . . .
H12B H 0.4031 1.0133 0.0814 0.049 Uiso 1 1 calc R . . . .
C13 C 0.3659(9) 0.9694(8) 0.1595(12) 0.039(4) Uani 1 1 d . U . . .
H13A H 0.3692 0.9937 0.2001 0.047 Uiso 1 1 calc R . . . .
H13B H 0.3748 0.9373 0.1815 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1946(9) 0.9555(6) 0.4082(12) 0.031(4) Uani 1 1 d . U . . .
H14 H 0.1993 0.9889 0.4285 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1347(10) 0.9526(8) 0.3712(14) 0.040(5) Uani 1 1 d . U . . .
H15A H 0.1310 0.9207 0.3469 0.048 Uiso 1 1 calc R . . . .
H15B H 0.1330 0.9773 0.3311 0.048 Uiso 1 1 calc R . . . .
C16 C 0.0789(9) 0.9599(7) 0.4248(14) 0.039(4) Uani 1 1 d . U . . .
H16A H 0.0789 0.9933 0.4445 0.046 Uiso 1 1 calc R . . . .
H16B H 0.0406 0.9549 0.3965 0.046 Uiso 1 1 calc R . . . .
C17 C 0.0824(9) 0.9243(6) 0.4903(12) 0.032(4) Uani 1 1 d . U . . .
H17A H 0.0496 0.9318 0.5267 0.038 Uiso 1 1 calc R . . . .
H17B H 0.0753 0.8913 0.4709 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1429(9) 0.9256(6) 0.5304(12) 0.032(4) Uani 1 1 d . U . . .
H18A H 0.1447 0.8991 0.5676 0.039 Uiso 1 1 calc R . . . .
H18B H 0.1469 0.9564 0.5581 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1956(9) 0.9206(7) 0.4751(12) 0.031(4) Uani 1 1 d . U . . .
H19A H 0.1957 0.8873 0.4553 0.037 Uiso 1 1 calc R . . . .
H19B H 0.2342 0.9254 0.5029 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3259(11) 0.9466(8) 0.4009(14) 0.044(5) Uani 1 1 d . U . . .
H20 H 0.3240 0.9172 0.4332 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3280(12) 0.9885(9) 0.4538(14) 0.055(5) Uani 1 1 d . U . . .
H21A H 0.2897 0.9905 0.4831 0.065 Uiso 1 1 calc R . . . .
H21B H 0.3334 1.0189 0.4256 0.065 Uiso 1 1 calc R . . . .
C22 C 0.3853(12) 0.9795(9) 0.5095(15) 0.060(6) Uani 1 1 d . U . . .
H22A H 0.3871 1.0052 0.5480 0.073 Uiso 1 1 calc R . . . .
H22B H 0.3809 0.9482 0.5354 0.073 Uiso 1 1 calc R . . . .
C23 C 0.4407(12) 0.9798(8) 0.4644(14) 0.050(5) Uani 1 1 d . U . . .
H23A H 0.4767 0.9753 0.4971 0.060 Uiso 1 1 calc R . . . .
H23B H 0.4448 1.0110 0.4379 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4366(12) 0.9393(9) 0.4081(17) 0.051(5) Uani 1 1 d . U . . .
H24A H 0.4355 0.9083 0.4356 0.062 Uiso 1 1 calc R . . . .
H24B H 0.4737 0.9395 0.3765 0.062 Uiso 1 1 calc R . . . .
C25 C 0.3814(11) 0.9424(9) 0.3578(16) 0.052(6) Uani 1 1 d . U . . .
H25A H 0.3855 0.9707 0.3242 0.063 Uiso 1 1 calc R . . . .
H25B H 0.3793 0.9132 0.3259 0.063 Uiso 1 1 calc R . . . .
Pt2 Pt 0.25038(3) 0.55109(3) 0.25220(3) 0.0196(2) Uani 1 1 d . U . . .
P3 P 0.2420(3) 0.6120(2) 0.1711(3) 0.0216(8) Uani 1 1 d . U . . .
P4 P 0.2560(2) 0.61939(19) 0.3168(3) 0.0216(8) Uani 1 1 d . U . . .
Cl3 Cl 0.2408(3) 0.4876(2) 0.1647(4) 0.0355(14) Uani 1 1 d . U . . .
Cl4 Cl 0.2611(3) 0.4933(2) 0.3483(3) 0.0333(12) Uani 1 1 d . U . . .
N2 N 0.2443(7) 0.6546(5) 0.2392(10) 0.0302(13) Uani 1 1 d . U . . .
C26 C 0.2431(9) 0.7069(6) 0.2299(10) 0.034(2) Uani 1 1 d . U . . .
H26A H 0.2800 0.7174 0.2035 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.2413 0.7224 0.2794 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.2072 0.7161 0.2004 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.1703(8) 0.6108(6) 0.1143(10) 0.030(3) Uani 1 1 d . U . . .
H27 H 0.1715 0.5805 0.0840 0.037 Uiso 1 1 calc R . . . .
C28 C 0.1646(9) 0.6525(7) 0.0577(10) 0.038(4) Uani 1 1 d . U . . .
H28A H 0.1606 0.6836 0.0846 0.046 Uiso 1 1 calc R . . . .
H28B H 0.2012 0.6540 0.0252 0.046 Uiso 1 1 calc R . . . .
C29 C 0.1078(10) 0.6428(8) 0.0103(12) 0.050(5) Uani 1 1 d . U . . .
H29A H 0.1030 0.6692 -0.0265 0.060 Uiso 1 1 calc R . . . .
H29B H 0.1142 0.6126 -0.0184 0.060 Uiso 1 1 calc R . . . .
C30 C 0.0510(10) 0.6383(7) 0.0536(12) 0.045(4) Uani 1 1 d . U . . .
H30A H 0.0171 0.6306 0.0190 0.054 Uiso 1 1 calc R . . . .
H30B H 0.0418 0.6694 0.0782 0.054 Uiso 1 1 calc R . . . .
C31 C 0.0557(9) 0.5984(7) 0.1144(12) 0.041(4) Uani 1 1 d . U . . .
H31A H 0.0591 0.5665 0.0899 0.050 Uiso 1 1 calc R . . . .
H31B H 0.0186 0.5985 0.1459 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1130(7) 0.6075(6) 0.1648(10) 0.029(3) Uani 1 1 d . U . . .
H32A H 0.1079 0.6378 0.1934 0.035 Uiso 1 1 calc R . . . .
H32B H 0.1177 0.5808 0.2013 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3023(9) 0.6232(7) 0.1011(9) 0.026(3) Uani 1 1 d . U . . .
H33 H 0.2947 0.6548 0.0759 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3669(10) 0.6248(7) 0.1435(12) 0.034(4) Uani 1 1 d . U . . .
H34A H 0.3670 0.6509 0.1814 0.041 Uiso 1 1 calc R . . . .
H34B H 0.3744 0.5939 0.1695 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4146(10) 0.6336(8) 0.0870(12) 0.036(4) Uani 1 1 d . U . . .
H35A H 0.4547 0.6329 0.1123 0.044 Uiso 1 1 calc R . . . .
H35B H 0.4089 0.6662 0.0657 0.044 Uiso 1 1 calc R . . . .
C36 C 0.4148(10) 0.5974(8) 0.0235(11) 0.038(5) Uani 1 1 d . U . . .
H36A H 0.4248 0.5650 0.0434 0.045 Uiso 1 1 calc R . . . .
H36B H 0.4463 0.6064 -0.0138 0.045 Uiso 1 1 calc R . . . .
C37 C 0.3527(10) 0.5960(9) -0.0145(11) 0.040(5) Uani 1 1 d . U . . .
H37A H 0.3535 0.5720 -0.0556 0.048 Uiso 1 1 calc R . . . .
H37B H 0.3440 0.6279 -0.0369 0.048 Uiso 1 1 calc R . . . .
C38 C 0.3014(9) 0.5828(7) 0.0418(10) 0.028(4) Uani 1 1 d . U . . .
H38A H 0.2614 0.5816 0.0160 0.034 Uiso 1 1 calc R . . . .
H38B H 0.3094 0.5511 0.0654 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1980(9) 0.6337(7) 0.3854(10) 0.029(3) Uani 1 1 d . U . . .
H39 H 0.2045 0.6677 0.4018 0.034 Uiso 1 1 calc R . . . .
C40 C 0.1363(10) 0.6301(10) 0.3536(11) 0.046(5) Uani 1 1 d . U . . .
H40A H 0.1315 0.5978 0.3308 0.055 Uiso 1 1 calc R . . . .
H40B H 0.1324 0.6541 0.3126 0.055 Uiso 1 1 calc R . . . .
C41 C 0.0831(11) 0.6382(10) 0.4105(12) 0.049(6) Uani 1 1 d . U . . .
H41A H 0.0828 0.6721 0.4275 0.059 Uiso 1 1 calc R . . . .
H41B H 0.0436 0.6313 0.3858 0.059 Uiso 1 1 calc R . . . .
C42 C 0.0918(11) 0.6046(9) 0.4782(12) 0.047(5) Uani 1 1 d . U . . .
H42A H 0.0844 0.5710 0.4619 0.056 Uiso 1 1 calc R . . . .
H42B H 0.0610 0.6127 0.5168 0.056 Uiso 1 1 calc R . . . .
C43 C 0.1555(10) 0.6076(9) 0.5140(12) 0.042(5) Uani 1 1 d . U . . .
H43A H 0.1606 0.6393 0.5386 0.050 Uiso 1 1 calc R . . . .
H43B H 0.1595 0.5823 0.5531 0.050 Uiso 1 1 calc R . . . .
C44 C 0.2045(10) 0.6009(6) 0.4558(10) 0.028(4) Uani 1 1 d . U . . .
H44A H 0.2043 0.5668 0.4393 0.033 Uiso 1 1 calc R . . . .
H44B H 0.2444 0.6073 0.4796 0.033 Uiso 1 1 calc R . . . .
C45 C 0.3317(8) 0.6362(7) 0.3540(11) 0.036(3) Uani 1 1 d . U . . .
H45 H 0.3569 0.6455 0.3095 0.043 Uiso 1 1 calc R . . . .
C46 C 0.3306(9) 0.6807(7) 0.4066(11) 0.038(4) Uani 1 1 d . U . . .
H46A H 0.3068 0.6736 0.4526 0.045 Uiso 1 1 calc R . . . .
H46B H 0.3116 0.7085 0.3807 0.045 Uiso 1 1 calc R . . . .
C47 C 0.3977(10) 0.6925(6) 0.4275(10) 0.039(4) Uani 1 1 d . U . . .
H47A H 0.4199 0.7011 0.3808 0.047 Uiso 1 1 calc R . . . .
H47B H 0.3980 0.7212 0.4605 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4301(11) 0.6544(7) 0.4646(12) 0.037(4) Uani 1 1 d . U . . .
H48A H 0.4103 0.6462 0.5129 0.045 Uiso 1 1 calc R . . . .
H48B H 0.4727 0.6642 0.4748 0.045 Uiso 1 1 calc R . . . .
C49 C 0.4287(10) 0.6104(9) 0.4103(15) 0.049(6) Uani 1 1 d . U . . .
H49A H 0.4501 0.5830 0.4344 0.059 Uiso 1 1 calc R . . . .
H49B H 0.4511 0.6187 0.3638 0.059 Uiso 1 1 calc R . . . .
C50 C 0.3626(8) 0.5943(7) 0.3889(11) 0.040(4) Uani 1 1 d . U . . .
H50A H 0.3640 0.5670 0.3531 0.048 Uiso 1 1 calc R . . . .
H50B H 0.3402 0.5838 0.4344 0.048 Uiso 1 1 calc R . . . .
Pt3 Pt 0.25155(4) 0.21772(3) 0.27269(3) 0.0196(2) Uani 1 1 d . U . . .
P5 P 0.2439(2) 0.2809(2) 0.1946(4) 0.0291(13) Uani 1 1 d . U . . .
P6 P 0.2594(2) 0.2846(2) 0.3422(4) 0.0265(12) Uani 1 1 d . U . . .
Cl5 Cl 0.2435(2) 0.15720(19) 0.1797(3) 0.0263(11) Uani 1 1 d . U . . .
Cl6 Cl 0.2623(3) 0.1571(2) 0.3656(3) 0.0266(11) Uani 1 1 d . U . . .
N3 N 0.2475(7) 0.3216(5) 0.2675(7) 0.0302(13) Uani 1 1 d . U . . .
C51 C 0.2464(8) 0.3739(6) 0.2603(8) 0.034(2) Uani 1 1 d . U . . .
H51A H 0.2860 0.3852 0.2423 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.2376 0.3883 0.3094 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.2147 0.3833 0.2244 0.052 Uiso 1 1 calc GR . . . .
C52 C 0.1762(8) 0.2840(6) 0.1348(11) 0.029(3) Uani 1 1 d . U . . .
H52 H 0.1768 0.2550 0.1015 0.035 Uiso 1 1 calc R . . . .
C53 C 0.1743(9) 0.3300(8) 0.0813(13) 0.051(5) Uani 1 1 d . U . . .
H53A H 0.1701 0.3596 0.1119 0.061 Uiso 1 1 calc R . . . .
H53B H 0.2126 0.3322 0.0522 0.061 Uiso 1 1 calc R . . . .
C54 C 0.1210(9) 0.3257(9) 0.0281(13) 0.059(6) Uani 1 1 d . U . . .
H54A H 0.1271 0.2976 -0.0053 0.071 Uiso 1 1 calc R . . . .
H54B H 0.1187 0.3549 -0.0037 0.071 Uiso 1 1 calc R . . . .
C55 C 0.0614(11) 0.3198(10) 0.0713(15) 0.059(7) Uani 1 1 d . U . . .
H55A H 0.0531 0.3497 0.0997 0.071 Uiso 1 1 calc R . . . .
H55B H 0.0278 0.3153 0.0348 0.071 Uiso 1 1 calc R . . . .
C56 C 0.0616(9) 0.2780(8) 0.1252(13) 0.039(5) Uani 1 1 d . U . . .
H56A H 0.0643 0.2474 0.0968 0.047 Uiso 1 1 calc R . . . .
H56B H 0.0232 0.2777 0.1544 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1168(7) 0.2822(6) 0.1799(10) 0.026(3) Uani 1 1 d . U . . .
H57A H 0.1128 0.3118 0.2106 0.031 Uiso 1 1 calc R . . . .
H57B H 0.1174 0.2542 0.2143 0.031 Uiso 1 1 calc R . . . .
C58 C 0.3064(8) 0.2923(8) 0.1300(11) 0.033(4) Uani 1 1 d . U . . .
H58 H 0.3019 0.3260 0.1106 0.040 Uiso 1 1 calc R . . . .
C59 C 0.3696(9) 0.2882(8) 0.1682(13) 0.037(4) Uani 1 1 d . U . . .
H59A H 0.3725 0.3119 0.2097 0.044 Uiso 1 1 calc R . . . .
H59B H 0.3745 0.2555 0.1897 0.044 Uiso 1 1 calc R . . . .
C60 C 0.4190(11) 0.2975(10) 0.1119(14) 0.050(6) Uani 1 1 d . U . . .
H60A H 0.4591 0.2937 0.1366 0.060 Uiso 1 1 calc R . . . .
H60B H 0.4158 0.3311 0.0936 0.060 Uiso 1 1 calc R . . . .
C61 C 0.4150(11) 0.2631(10) 0.0452(13) 0.048(5) Uani 1 1 d . U . . .
H61A H 0.4481 0.2701 0.0089 0.057 Uiso 1 1 calc R . . . .
H61B H 0.4194 0.2294 0.0625 0.057 Uiso 1 1 calc R . . . .
C62 C 0.3537(10) 0.2701(9) 0.0079(12) 0.047(5) Uani 1 1 d . U . . .
H62A H 0.3513 0.2496 -0.0376 0.056 Uiso 1 1 calc R . . . .
H62B H 0.3494 0.3041 -0.0081 0.056 Uiso 1 1 calc R . . . .
C63 C 0.3017(10) 0.2571(8) 0.0613(11) 0.040(4) Uani 1 1 d . U . . .
H63A H 0.3057 0.2233 0.0783 0.048 Uiso 1 1 calc R . . . .
H63B H 0.2620 0.2609 0.0358 0.048 Uiso 1 1 calc R . . . .
C64 C 0.2008(9) 0.2968(8) 0.4129(11) 0.034(4) Uani 1 1 d . U . . .
H64 H 0.2085 0.3298 0.4332 0.041 Uiso 1 1 calc R . . . .
C65 C 0.1392(9) 0.2968(9) 0.3797(11) 0.040(5) Uani 1 1 d . U . . .
H65A H 0.1326 0.2657 0.3537 0.048 Uiso 1 1 calc R . . . .
H65B H 0.1371 0.3226 0.3413 0.048 Uiso 1 1 calc R . . . .
C66 C 0.0864(10) 0.3046(11) 0.4381(13) 0.055(6) Uani 1 1 d . U . . .
H66A H 0.0891 0.3375 0.4595 0.066 Uiso 1 1 calc R . . . .
H66B H 0.0465 0.3014 0.4126 0.066 Uiso 1 1 calc R . . . .
C67 C 0.0910(10) 0.2686(10) 0.4995(12) 0.049(5) Uani 1 1 d . U . . .
H67A H 0.0819 0.2362 0.4789 0.059 Uiso 1 1 calc R . . . .
H67B H 0.0601 0.2759 0.5384 0.059 Uiso 1 1 calc R . . . .
C68 C 0.1531(10) 0.2677(11) 0.5355(13) 0.055(6) Uani 1 1 d . U . . .
H68A H 0.1550 0.2407 0.5718 0.066 Uiso 1 1 calc R . . . .
H68B H 0.1592 0.2981 0.5638 0.066 Uiso 1 1 calc R . . . .
C69 C 0.2041(11) 0.2621(9) 0.4783(12) 0.046(5) Uani 1 1 d . U . . .
H69A H 0.2435 0.2666 0.5043 0.055 Uiso 1 1 calc R . . . .
H69B H 0.2031 0.2287 0.4585 0.055 Uiso 1 1 calc R . . . .
C70 C 0.3336(9) 0.3007(7) 0.3806(14) 0.044(4) Uani 1 1 d . U . . .
H70 H 0.3608 0.3038 0.3357 0.053 Uiso 1 1 calc R . . . .
C71 C 0.3358(9) 0.3501(6) 0.4182(12) 0.041(4) Uani 1 1 d . U . . .
H71A H 0.3115 0.3499 0.4651 0.050 Uiso 1 1 calc R . . . .
H71B H 0.3189 0.3750 0.3841 0.050 Uiso 1 1 calc R . . . .
C72 C 0.4031(9) 0.3609(6) 0.4356(11) 0.039(4) Uani 1 1 d . U . . .
H72A H 0.4257 0.3641 0.3877 0.046 Uiso 1 1 calc R . . . .
H72B H 0.4059 0.3920 0.4625 0.046 Uiso 1 1 calc R . . . .
C73 C 0.4328(9) 0.3223(6) 0.4827(13) 0.043(5) Uani 1 1 d . U . . .
H73A H 0.4762 0.3305 0.4907 0.051 Uiso 1 1 calc R . . . .
H73B H 0.4127 0.3209 0.5325 0.051 Uiso 1 1 calc R . . . .
C74 C 0.4282(11) 0.2740(8) 0.4453(18) 0.073(8) Uani 1 1 d . U . . .
H74A H 0.4443 0.2488 0.4793 0.088 Uiso 1 1 calc R . . . .
H74B H 0.4531 0.2739 0.3988 0.088 Uiso 1 1 calc R . . . .
C75 C 0.3607(10) 0.2626(7) 0.4254(17) 0.066(7) Uani 1 1 d . U . . .
H75A H 0.3588 0.2319 0.3972 0.079 Uiso 1 1 calc R . . . .
H75B H 0.3371 0.2586 0.4724 0.079 Uiso 1 1 calc R . . . .
C76 C 0.3985(11) 0.7996(7) 0.2531(13) 0.033(3) Uani 1 1 d . U . . .
H76 H 0.3533 0.8026 0.2574 0.039 Uiso 1 1 calc R . . . .
Cl7 Cl 0.4150(3) 0.74147(19) 0.2236(4) 0.0447(15) Uani 1 1 d . U . . .
Cl8 Cl 0.4236(4) 0.8421(2) 0.1872(4) 0.068(2) Uani 1 1 d . U . . .
Cl9 Cl 0.4295(4) 0.8108(2) 0.3403(4) 0.070(2) Uani 1 1 d . U . . .
C77 C 0.4025(11) 0.4642(8) 0.2576(13) 0.040(3) Uani 1 1 d . U . . .
H77 H 0.3573 0.4682 0.2606 0.047 Uiso 1 1 calc R . . . .
Cl10 Cl 0.4178(3) 0.4067(2) 0.2275(4) 0.0542(17) Uani 1 1 d . U . . .
Cl11 Cl 0.4312(5) 0.5046(3) 0.1869(6) 0.092(3) Uani 1 1 d . U . . .
Cl12 Cl 0.4325(4) 0.4785(3) 0.3419(5) 0.084(3) Uani 1 1 d . U . . .
C78 C 0.1002(11) 0.1361(8) 0.2682(12) 0.036(4) Uani 1 1 d . U . . .
H78 H 0.1454 0.1406 0.2673 0.043 Uiso 1 1 calc R . . . .
Cl13 Cl 0.0840(3) 0.07528(18) 0.2964(3) 0.0393(13) Uani 1 1 d . U . . .
Cl14 Cl 0.0715(3) 0.1477(2) 0.1777(3) 0.0427(13) Uani 1 1 d . U . . .
Cl15 Cl 0.0699(4) 0.17461(19) 0.3344(4) 0.062(2) Uani 1 1 d . U . . .
C79 C 0.4058(11) 0.1319(8) 0.2679(13) 0.041(4) Uani 1 1 d . U . . .
H79 H 0.3617 0.1399 0.2742 0.049 Uiso 1 1 calc R . . . .
Cl16 Cl 0.4195(5) 0.1265(5) 0.1755(4) 0.119(4) Uani 1 1 d . U . . .
Cl17 Cl 0.4204(4) 0.0818(3) 0.3205(6) 0.086(3) Uani 1 1 d . U . . .
Cl18 Cl 0.4487(4) 0.1818(3) 0.3021(5) 0.087(3) Uani 1 1 d . U . . .
C80 C 0.0959(10) 0.7985(7) 0.2543(12) 0.033(3) Uani 1 1 d . U . . .
H80 H 0.1397 0.8082 0.2518 0.039 Uiso 0.684 1 calc R . P A 1
H80A H 0.1404 0.8039 0.2459 0.039 Uiso 0.316 1 calc R . P B 2
Cl19 Cl 0.0792(5) 0.7751(6) 0.3382(6) 0.110(5) Uani 0.684 1 d . U P C 1
Cl20 Cl 0.0791(4) 0.7518(4) 0.1853(7) 0.075(3) Uani 0.684 1 d . U P C 1
Cl21 Cl 0.0479(3) 0.8475(2) 0.2310(6) 0.0492(18) Uani 0.684 1 d . U P C 1
Cl22 Cl 0.0871(8) 0.7387(4) 0.2964(8) 0.037(3) Uani 0.316 1 d . U P C 2
Cl23 Cl 0.0640(7) 0.8096(4) 0.1820(8) 0.036(2) Uani 0.316 1 d . U P C 2
Cl24 Cl 0.0717(7) 0.8384(4) 0.3370(8) 0.036(2) Uani 0.316 1 d . U P C 2
C81 C 0.1005(12) 0.4654(8) 0.2646(13) 0.040(3) Uani 1 1 d . U . . .
H81 H 0.1448 0.4697 0.2535 0.047 Uiso 0.7355 1 calc R . P D 3
H81A H 0.1451 0.4711 0.2577 0.047 Uiso 0.2644 1 calc R . P E 4
Cl25 Cl 0.0885(4) 0.4070(2) 0.3091(5) 0.0479(17) Uani 0.7355 1 d . U P F 3
Cl26 Cl 0.0610(5) 0.4684(4) 0.1846(5) 0.080(3) Uani 0.7355 1 d . U P F 3
Cl27 Cl 0.0779(5) 0.5074(2) 0.3325(4) 0.057(2) Uani 0.7355 1 d . U P F 3
Cl28 Cl 0.0848(9) 0.4648(7) 0.3520(9) 0.043(4) Uani 0.2644 1 d . U P F 4
Cl29 Cl 0.0768(8) 0.4203(6) 0.2042(7) 0.032(3) Uani 0.2644 1 d . U P F 4
Cl30 Cl 0.0536(10) 0.5219(7) 0.2225(11) 0.046(4) Uani 0.2644 1 d . U P F 4


_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 P1 2.252(6) . ?
Pt1 P2 2.210(6) . ?
Pt1 Cl1 2.359(5) . ?
Pt1 Cl2 2.376(6) . ?
P1 P2 2.594(12) . ?
P1 N1 1.743(17) . ?
P1 C2 1.84(2) . ?
P1 C8 1.83(2) . ?
P2 N1 1.664(17) . ?
P2 C14 1.82(2) . ?
P2 C20 1.85(2) . ?
N1 C1 1.43(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.45(3) . ?
C2 C7 1.52(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.56(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.50(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.54(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.58(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.53(3) . ?
C8 C13 1.57(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.49(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.51(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.55(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.47(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.47(3) . ?
C14 C19 1.53(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.57(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.53(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.51(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.53(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.50(3) . ?
C20 C25 1.45(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.62(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.46(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.51(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.51(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Pt2 P3 2.230(6) . ?
Pt2 P4 2.220(5) . ?
Pt2 Cl3 2.360(6) . ?
Pt2 Cl4 2.356(6) . ?
P3 P4 2.617(8) . ?
P3 N2 1.695(17) . ?
P3 C27 1.870(19) . ?
P3 C33 1.843(18) . ?
P4 N2 1.710(18) . ?
P4 C39 1.806(18) . ?
P4 C45 1.849(19) . ?
N2 C26 1.46(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.54(2) . ?
C27 C32 1.55(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.53(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.47(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.55(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.57(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.61(3) . ?
C33 C38 1.54(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.47(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.52(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.55(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C40 1.47(3) . ?
C39 C44 1.55(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.56(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.53(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.54(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.50(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 1.0000 . ?
C45 C46 1.55(2) . ?
C45 C50 1.48(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.55(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.44(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.56(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.57(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Pt3 P5 2.242(6) . ?
Pt3 P6 2.236(6) . ?
Pt3 Cl5 2.363(5) . ?
Pt3 Cl6 2.369(5) . ?
P5 P6 2.647(11) . ?
P5 N3 1.720(15) . ?
P5 C52 1.831(18) . ?
P5 C58 1.82(2) . ?
P6 N3 1.700(15) . ?
P6 C64 1.830(19) . ?
P6 C70 1.823(18) . ?
N3 C51 1.46(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.59(2) . ?
C52 C57 1.53(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.51(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.53(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.50(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.56(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58 1.0000 . ?
C58 C59 1.55(2) . ?
C58 C63 1.57(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.50(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.52(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.51(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.53(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 1.0000 . ?
C64 C65 1.48(3) . ?
C64 C69 1.51(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.57(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.48(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.51(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.52(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70 1.0000 . ?
C70 C71 1.53(2) . ?
C70 C75 1.45(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.54(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.51(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.50(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.56(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76 1.0000 . ?
C76 Cl7 1.73(2) . ?
C76 Cl8 1.75(2) . ?
C76 Cl9 1.72(2) . ?
C77 H77 1.0000 . ?
C77 Cl10 1.71(2) . ?
C77 Cl11 1.80(3) . ?
C77 Cl12 1.69(2) . ?
C78 H78 1.0000 . ?
C78 Cl13 1.80(2) . ?
C78 Cl14 1.76(2) . ?
C78 Cl15 1.72(2) . ?
C79 H79 1.0000 . ?
C79 Cl16 1.68(2) . ?
C79 Cl17 1.71(3) . ?
C79 Cl18 1.78(2) . ?
C80 H80 1.0000 . ?
C80 H80A 1.0000 . ?
C80 Cl19 1.67(2) . ?
C80 Cl20 1.82(2) . ?
C80 Cl21 1.77(2) . ?
C80 Cl22 1.83(2) . ?
C80 Cl23 1.50(3) . ?
C80 Cl24 1.92(2) . ?
C81 H81 1.0000 . ?
C81 H81A 1.0000 . ?
C81 Cl25 1.82(3) . ?
C81 Cl26 1.67(3) . ?
C81 Cl27 1.75(2) . ?
C81 Cl28 1.59(3) . ?
C81 Cl29 1.73(3) . ?
C81 Cl30 2.02(3) . ?

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 Pt1 Cl1 101.1(2) . . ?
P1 Pt1 Cl2 168.3(2) . . ?
P2 Pt1 P1 71.1(3) . . ?
P2 Pt1 Cl1 172.2(3) . . ?
P2 Pt1 Cl2 97.2(3) . . ?
Cl1 Pt1 Cl2 90.6(2) . . ?
Pt1 P1 P2 53.7(2) . . ?
N1 P1 Pt1 92.9(6) . . ?
N1 P1 P2 39.3(5) . . ?
N1 P1 C2 108.4(10) . . ?
N1 P1 C8 109.2(9) . . ?
C2 P1 Pt1 117.8(7) . . ?
C2 P1 P2 120.9(9) . . ?
C8 P1 Pt1 121.1(8) . . ?
C8 P1 P2 128.8(7) . . ?
C8 P1 C2 105.9(11) . . ?
Pt1 P2 P1 55.2(2) . . ?
N1 P2 Pt1 96.7(6) . . ?
N1 P2 P1 41.6(6) . . ?
N1 P2 C14 108.5(9) . . ?
N1 P2 C20 112.4(10) . . ?
C14 P2 Pt1 118.3(7) . . ?
C14 P2 P1 122.7(8) . . ?
C14 P2 C20 104.1(11) . . ?
C20 P2 Pt1 116.8(7) . . ?
C20 P2 P1 130.7(9) . . ?
P2 N1 P1 99.2(8) . . ?
C1 N1 P1 128.9(13) . . ?
C1 N1 P2 131.1(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2 103.7 . . ?
C3 C2 P1 113.0(17) . . ?
C3 C2 H2 103.7 . . ?
C3 C2 C7 113(2) . . ?
C7 C2 P1 117.9(16) . . ?
C7 C2 H2 103.7 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 114(2) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C5 C4 C3 107(2) . . ?
C5 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
C5 C6 C7 106(2) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C2 C7 C6 112(2) . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
P1 C8 H8 108.3 . . ?
C9 C8 P1 110.3(15) . . ?
C9 C8 H8 108.3 . . ?
C9 C8 C13 109.3(19) . . ?
C13 C8 P1 112.1(15) . . ?
C13 C8 H8 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 111(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C10 C11 C12 108.1(18) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.5(18) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C8 C13 H13A 109.6 . . ?
C8 C13 H13B 109.6 . . ?
C12 C13 C8 110.2(17) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
P2 C14 H14 107.7 . . ?
C15 C14 P2 111.5(16) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C19 108.9(16) . . ?
C19 C14 P2 113.1(13) . . ?
C19 C14 H14 107.7 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115(2) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.9(16) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.8(16) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.1(18) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C14 C19 H19A 108.4 . . ?
C14 C19 H19B 108.4 . . ?
C18 C19 C14 115.6(16) . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
P2 C20 H20 105.9 . . ?
C21 C20 P2 113.5(16) . . ?
C21 C20 H20 105.9 . . ?
C25 C20 P2 113.2(18) . . ?
C25 C20 H20 105.9 . . ?
C25 C20 C21 112(2) . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C20 C21 C22 107(2) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108(2) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C22 C23 C24 108(2) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 114(2) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C20 C25 C24 112(2) . . ?
C20 C25 H25A 109.3 . . ?
C20 C25 H25B 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
P3 Pt2 Cl3 97.6(2) . . ?
P3 Pt2 Cl4 173.6(2) . . ?
P4 Pt2 P3 72.1(2) . . ?
P4 Pt2 Cl3 169.6(2) . . ?
P4 Pt2 Cl4 101.61(19) . . ?
Cl4 Pt2 Cl3 88.7(2) . . ?
Pt2 P3 P4 53.80(18) . . ?
N2 P3 Pt2 93.7(6) . . ?
N2 P3 P4 40.0(6) . . ?
N2 P3 C27 115.1(8) . . ?
N2 P3 C33 110.0(8) . . ?
C27 P3 Pt2 113.9(6) . . ?
C27 P3 P4 129.4(6) . . ?
C33 P3 Pt2 120.3(7) . . ?
C33 P3 P4 124.7(6) . . ?
C33 P3 C27 104.1(8) . . ?
Pt2 P4 P3 54.14(18) . . ?
N2 P4 Pt2 93.6(5) . . ?
N2 P4 P3 39.6(5) . . ?
N2 P4 C39 108.3(8) . . ?
N2 P4 C45 106.2(9) . . ?
C39 P4 Pt2 119.8(7) . . ?
C39 P4 P3 127.0(7) . . ?
C39 P4 C45 109.7(9) . . ?
C45 P4 Pt2 116.8(6) . . ?
C45 P4 P3 118.6(7) . . ?
P3 N2 P4 100.5(7) . . ?
C26 N2 P3 127.7(14) . . ?
C26 N2 P4 131.5(13) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C27 H27 106.5 . . ?
C28 C27 P3 114.1(13) . . ?
C28 C27 H27 106.5 . . ?
C28 C27 C32 111.0(14) . . ?
C32 C27 P3 111.8(12) . . ?
C32 C27 H27 106.5 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 C27 107.0(16) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.7(18) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.6(18) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32 109.7(16) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C27 C32 C31 109.3(15) . . ?
C27 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
P3 C33 H33 109.3 . . ?
C34 C33 P3 108.9(12) . . ?
C34 C33 H33 109.3 . . ?
C38 C33 P3 109.3(12) . . ?
C38 C33 H33 109.3 . . ?
C38 C33 C34 110.7(15) . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 C33 108.3(17) . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C34 C35 C36 113.8(17) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C37 110.2(18) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 C38 111.9(17) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C33 C38 C37 105.1(15) . . ?
C33 C38 H38A 110.7 . . ?
C33 C38 H38B 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
P4 C39 H39 107.8 . . ?
C40 C39 P4 112.0(13) . . ?
C40 C39 H39 107.8 . . ?
C40 C39 C44 110.7(17) . . ?
C44 C39 P4 110.6(12) . . ?
C44 C39 H39 107.8 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C39 C40 C41 115.5(18) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 C40 109.1(18) . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C41 C42 C43 114(2) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.0(18) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C39 C44 H44A 108.6 . . ?
C39 C44 H44B 108.6 . . ?
C43 C44 C39 114.7(16) . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
P4 C45 H45 106.3 . . ?
C46 C45 P4 113.7(13) . . ?
C46 C45 H45 106.3 . . ?
C50 C45 P4 111.3(13) . . ?
C50 C45 H45 106.3 . . ?
C50 C45 C46 112.4(16) . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
C45 C46 C47 107.3(15) . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C46 115.1(17) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
C47 C48 C49 106.5(17) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C48 C49 C50 113.2(18) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C45 C50 C49 107.5(17) . . ?
C45 C50 H50A 110.2 . . ?
C45 C50 H50B 110.2 . . ?
C49 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
P5 Pt3 Cl5 96.7(2) . . ?
P5 Pt3 Cl6 173.7(2) . . ?
P6 Pt3 P5 72.5(3) . . ?
P6 Pt3 Cl5 169.1(2) . . ?
P6 Pt3 Cl6 101.3(2) . . ?
Cl5 Pt3 Cl6 89.44(18) . . ?
Pt3 P5 P6 53.7(2) . . ?
N3 P5 Pt3 92.5(6) . . ?
N3 P5 P6 39.0(5) . . ?
N3 P5 C52 116.3(8) . . ?
N3 P5 C58 109.1(9) . . ?
C52 P5 Pt3 117.3(6) . . ?
C52 P5 P6 132.8(7) . . ?
C58 P5 Pt3 118.1(7) . . ?
C58 P5 P6 121.5(7) . . ?
C58 P5 C52 103.7(9) . . ?
Pt3 P6 P5 53.87(19) . . ?
N3 P6 Pt3 93.3(5) . . ?
N3 P6 P5 39.5(5) . . ?
N3 P6 C64 108.5(9) . . ?
N3 P6 C70 106.4(9) . . ?
C64 P6 Pt3 118.6(7) . . ?
C64 P6 P5 126.6(7) . . ?
C70 P6 Pt3 118.7(6) . . ?
C70 P6 P5 119.7(8) . . ?
C70 P6 C64 109.1(10) . . ?
P6 N3 P5 101.5(8) . . ?
C51 N3 P5 126.0(10) . . ?
C51 N3 P6 132.3(11) . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
N3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P5 C52 H52 107.1 . . ?
C53 C52 P5 114.0(12) . . ?
C53 C52 H52 107.1 . . ?
C57 C52 P5 112.7(12) . . ?
C57 C52 H52 107.1 . . ?
C57 C52 C53 108.4(14) . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 C52 109.3(16) . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.1(19) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.6(19) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
C55 C56 C57 110.0(17) . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C52 C57 C56 109.8(15) . . ?
C52 C57 H57A 109.7 . . ?
C52 C57 H57B 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
P5 C58 H58 107.9 . . ?
C59 C58 P5 112.7(14) . . ?
C59 C58 H58 107.9 . . ?
C59 C58 C63 110.7(17) . . ?
C63 C58 P5 109.5(13) . . ?
C63 C58 H58 107.9 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 C58 110.1(18) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C59 C60 C61 112(2) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61A 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 C60 108(2) . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.2(18) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C58 C63 H63A 110.4 . . ?
C58 C63 H63B 110.4 . . ?
C62 C63 C58 106.8(17) . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
P6 C64 H64 107.4 . . ?
C65 C64 P6 111.7(13) . . ?
C65 C64 H64 107.4 . . ?
C65 C64 C69 110.6(18) . . ?
C69 C64 P6 112.2(14) . . ?
C69 C64 H64 107.4 . . ?
C64 C65 H65A 108.7 . . ?
C64 C65 H65B 108.7 . . ?
C64 C65 C66 114.3(16) . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C65 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C67 C66 C65 110.0(19) . . ?
C67 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C66 C67 C68 113(2) . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C67 C68 C69 112.6(18) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C64 C69 C68 114.4(19) . . ?
C64 C69 H69A 108.7 . . ?
C64 C69 H69B 108.7 . . ?
C68 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
P6 C70 H70 104.8 . . ?
C71 C70 P6 114.3(13) . . ?
C71 C70 H70 104.8 . . ?
C75 C70 P6 113.1(14) . . ?
C75 C70 H70 104.8 . . ?
C75 C70 C71 113.7(18) . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C70 C71 C72 106.9(16) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 112.9(15) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C74 C73 C72 111.1(17) . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C73 C74 C75 110.2(19) . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 H74A 109.6 . . ?
C75 C74 H74B 109.6 . . ?
C70 C75 C74 111.5(19) . . ?
C70 C75 H75A 109.3 . . ?
C70 C75 H75B 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
Cl7 C76 H76 108.0 . . ?
Cl7 C76 Cl8 111.0(12) . . ?
Cl8 C76 H76 108.0 . . ?
Cl9 C76 H76 108.0 . . ?
Cl9 C76 Cl7 111.0(13) . . ?
Cl9 C76 Cl8 110.8(12) . . ?
Cl10 C77 H77 108.4 . . ?
Cl10 C77 Cl11 107.1(12) . . ?
Cl11 C77 H77 108.4 . . ?
Cl12 C77 H77 108.4 . . ?
Cl12 C77 Cl10 114.8(15) . . ?
Cl12 C77 Cl11 109.7(13) . . ?
Cl13 C78 H78 108.5 . . ?
Cl14 C78 H78 108.5 . . ?
Cl14 C78 Cl13 110.9(12) . . ?
Cl15 C78 H78 108.5 . . ?
Cl15 C78 Cl13 108.4(12) . . ?
Cl15 C78 Cl14 111.8(13) . . ?
Cl16 C79 H79 107.6 . . ?
Cl16 C79 Cl17 115.4(14) . . ?
Cl16 C79 Cl18 108.1(15) . . ?
Cl17 C79 H79 107.6 . . ?
Cl17 C79 Cl18 110.4(13) . . ?
Cl18 C79 H79 107.6 . . ?
Cl19 C80 H80 110.8 . . ?
Cl19 C80 Cl20 106.3(13) . . ?
Cl19 C80 Cl21 112.3(13) . . ?
Cl20 C80 H80 110.8 . . ?
Cl21 C80 H80 110.8 . . ?
Cl21 C80 Cl20 105.6(12) . . ?
Cl22 C80 H80A 107.4 . . ?
Cl22 C80 Cl24 100.5(12) . . ?
Cl23 C80 H80A 107.4 . . ?
Cl23 C80 Cl22 119.2(15) . . ?
Cl23 C80 Cl24 114.2(13) . . ?
Cl24 C80 H80A 107.4 . . ?
Cl25 C81 H81 109.4 . . ?
Cl26 C81 H81 109.4 . . ?
Cl26 C81 Cl25 109.8(14) . . ?
Cl26 C81 Cl27 114.0(15) . . ?
Cl27 C81 H81 109.4 . . ?
Cl27 C81 Cl25 104.6(13) . . ?
Cl28 C81 H81A 109.4 . . ?
Cl28 C81 Cl29 122.2(18) . . ?
Cl28 C81 Cl30 105.1(15) . . ?
Cl29 C81 H81A 109.4 . . ?
Cl29 C81 Cl30 100.3(14) . . ?
Cl30 C81 H81A 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 N1 P2 -3.9(7) . . . . ?
Pt1 P1 N1 C1 -174.2(16) . . . . ?
Pt1 P1 C2 C3 -41(3) . . . . ?
Pt1 P1 C2 C7 -175.3(18) . . . . ?
Pt1 P1 C8 C9 65.3(18) . . . . ?
Pt1 P1 C8 C13 -56.8(18) . . . . ?
Pt1 P2 N1 P1 4.0(7) . . . . ?
Pt1 P2 N1 C1 173.9(17) . . . . ?
Pt1 P2 C14 C15 -45.0(16) . . . . ?
Pt1 P2 C14 C19 78.1(16) . . . . ?
Pt1 P2 C20 C21 -179.5(16) . . . . ?
Pt1 P2 C20 C25 52(2) . . . . ?
P1 P2 N1 C1 170(2) . . . . ?
P1 P2 C14 C15 19.9(16) . . . . ?
P1 P2 C14 C19 143.0(12) . . . . ?
P1 P2 C20 C21 114.6(18) . . . . ?
P1 P2 C20 C25 -14(2) . . . . ?
P1 C2 C3 C4 169(2) . . . . ?
P1 C2 C7 C6 -172(2) . . . . ?
P1 C8 C9 C10 179.6(16) . . . . ?
P1 C8 C13 C12 178.0(15) . . . . ?
P2 P1 N1 C1 -170(2) . . . . ?
P2 P1 C2 C3 -103(2) . . . . ?
P2 P1 C2 C7 122(2) . . . . ?
P2 P1 C8 C9 131.6(14) . . . . ?
P2 P1 C8 C13 9(2) . . . . ?
P2 C14 C15 C16 178.7(14) . . . . ?
P2 C14 C19 C18 -176.6(14) . . . . ?
P2 C20 C21 C22 171.0(17) . . . . ?
P2 C20 C25 C24 -174.9(17) . . . . ?
N1 P1 C2 C3 -144(2) . . . . ?
N1 P1 C2 C7 81(2) . . . . ?
N1 P1 C8 C9 171.1(15) . . . . ?
N1 P1 C8 C13 49.0(18) . . . . ?
N1 P2 C14 C15 63.5(15) . . . . ?
N1 P2 C14 C19 -173.3(14) . . . . ?
N1 P2 C20 C21 70(2) . . . . ?
N1 P2 C20 C25 -58.7(19) . . . . ?
C2 P1 N1 P2 116.6(10) . . . . ?
C2 P1 N1 C1 -53.6(19) . . . . ?
C2 P1 C8 C9 -72.3(19) . . . . ?
C2 P1 C8 C13 165.6(16) . . . . ?
C2 C3 C4 C5 56(3) . . . . ?
C3 C2 C7 C6 54(3) . . . . ?
C3 C4 C5 C6 -61(3) . . . . ?
C4 C5 C6 C7 61(3) . . . . ?
C5 C6 C7 C2 -55(3) . . . . ?
C7 C2 C3 C4 -54(4) . . . . ?
C8 P1 N1 P2 -128.4(9) . . . . ?
C8 P1 N1 C1 61.4(19) . . . . ?
C8 P1 C2 C3 99(2) . . . . ?
C8 P1 C2 C7 -36(2) . . . . ?
C8 C9 C10 C11 60(3) . . . . ?
C9 C8 C13 C12 55(2) . . . . ?
C9 C10 C11 C12 -59(2) . . . . ?
C10 C11 C12 C13 59(2) . . . . ?
C11 C12 C13 C8 -57(2) . . . . ?
C13 C8 C9 C10 -57(3) . . . . ?
C14 P2 N1 P1 -118.8(9) . . . . ?
C14 P2 N1 C1 51(2) . . . . ?
C14 P2 C20 C21 -47(2) . . . . ?
C14 P2 C20 C25 -175.9(17) . . . . ?
C14 C15 C16 C17 -55(2) . . . . ?
C15 C14 C19 C18 -52(2) . . . . ?
C15 C16 C17 C18 52(2) . . . . ?
C16 C17 C18 C19 -52(2) . . . . ?
C17 C18 C19 C14 52(2) . . . . ?
C19 C14 C15 C16 53(2) . . . . ?
C20 P2 N1 P1 126.7(10) . . . . ?
C20 P2 N1 C1 -63(2) . . . . ?
C20 P2 C14 C15 -176.6(15) . . . . ?
C20 P2 C14 C19 -53.4(16) . . . . ?
C20 C21 C22 C23 63(3) . . . . ?
C21 C20 C25 C24 55(3) . . . . ?
C21 C22 C23 C24 -61(3) . . . . ?
C22 C23 C24 C25 58(3) . . . . ?
C23 C24 C25 C20 -53(3) . . . . ?
C25 C20 C21 C22 -59(3) . . . . ?
Pt2 P3 N2 P4 3.5(7) . . . . ?
Pt2 P3 N2 C26 177.8(15) . . . . ?
Pt2 P3 C27 C28 -179.4(11) . . . . ?
Pt2 P3 C27 C32 53.5(13) . . . . ?
Pt2 P3 C33 C34 -50.7(14) . . . . ?
Pt2 P3 C33 C38 70.3(14) . . . . ?
Pt2 P4 N2 P3 -3.6(7) . . . . ?
Pt2 P4 N2 C26 -177.5(16) . . . . ?
Pt2 P4 C39 C40 -52.2(17) . . . . ?
Pt2 P4 C39 C44 71.9(15) . . . . ?
Pt2 P4 C45 C46 -172.8(12) . . . . ?
Pt2 P4 C45 C50 -44.7(15) . . . . ?
P3 P4 N2 C26 -174(2) . . . . ?
P3 P4 C39 C40 13.4(19) . . . . ?
P3 P4 C39 C44 137.5(12) . . . . ?
P3 P4 C45 C46 125.4(13) . . . . ?
P3 P4 C45 C50 -106.5(13) . . . . ?
P3 C27 C28 C29 173.5(13) . . . . ?
P3 C27 C32 C31 -171.1(12) . . . . ?
P3 C33 C34 C35 179.7(13) . . . . ?
P3 C33 C38 C37 179.2(14) . . . . ?
P4 P3 N2 C26 174(2) . . . . ?
P4 P3 C27 C28 118.7(12) . . . . ?
P4 P3 C27 C32 -8.3(16) . . . . ?
P4 P3 C33 C34 14.0(15) . . . . ?
P4 P3 C33 C38 135.1(11) . . . . ?
P4 C39 C40 C41 175.7(17) . . . . ?
P4 C39 C44 C43 -175.9(16) . . . . ?
P4 C45 C46 C47 -175.4(13) . . . . ?
P4 C45 C50 C49 173.7(14) . . . . ?
N2 P3 C27 C28 74.0(15) . . . . ?
N2 P3 C27 C32 -53.1(15) . . . . ?
N2 P3 C33 C34 56.3(14) . . . . ?
N2 P3 C33 C38 177.4(13) . . . . ?
N2 P4 C39 C40 53.2(18) . . . . ?
N2 P4 C39 C44 177.3(13) . . . . ?
N2 P4 C45 C46 84.5(16) . . . . ?
N2 P4 C45 C50 -147.4(13) . . . . ?
C27 P3 N2 P4 122.2(9) . . . . ?
C27 P3 N2 C26 -63.5(18) . . . . ?
C27 P3 C33 C34 -179.9(12) . . . . ?
C27 P3 C33 C38 -58.8(15) . . . . ?
C27 C28 C29 C30 58(2) . . . . ?
C28 C27 C32 C31 60(2) . . . . ?
C28 C29 C30 C31 -57(2) . . . . ?
C29 C30 C31 C32 54(2) . . . . ?
C30 C31 C32 C27 -55(2) . . . . ?
C32 C27 C28 C29 -59(2) . . . . ?
C33 P3 N2 P4 -120.6(9) . . . . ?
C33 P3 N2 C26 53.7(18) . . . . ?
C33 P3 C27 C28 -46.5(15) . . . . ?
C33 P3 C27 C32 -173.5(12) . . . . ?
C33 C34 C35 C36 -55(2) . . . . ?
C34 C33 C38 C37 -61(2) . . . . ?
C34 C35 C36 C37 56(3) . . . . ?
C35 C36 C37 C38 -58(2) . . . . ?
C36 C37 C38 C33 61(2) . . . . ?
C38 C33 C34 C35 60(2) . . . . ?
C39 P4 N2 P3 -126.6(9) . . . . ?
C39 P4 N2 C26 59.4(19) . . . . ?
C39 P4 C45 C46 -32.2(17) . . . . ?
C39 P4 C45 C50 95.9(14) . . . . ?
C39 C40 C41 C42 -53(3) . . . . ?
C40 C39 C44 C43 -51(2) . . . . ?
C40 C41 C42 C43 52(3) . . . . ?
C41 C42 C43 C44 -52(3) . . . . ?
C42 C43 C44 C39 51(3) . . . . ?
C44 C39 C40 C41 52(3) . . . . ?
C45 P4 N2 P3 115.7(9) . . . . ?
C45 P4 N2 C26 -58.3(18) . . . . ?
C45 P4 C39 C40 168.7(16) . . . . ?
C45 P4 C39 C44 -67.3(16) . . . . ?
C45 C46 C47 C48 -59(2) . . . . ?
C46 C45 C50 C49 -57(2) . . . . ?
C46 C47 C48 C49 59(2) . . . . ?
C47 C48 C49 C50 -58(3) . . . . ?
C48 C49 C50 C45 58(2) . . . . ?
C50 C45 C46 C47 57(2) . . . . ?
Pt3 P5 N3 P6 4.1(7) . . . . ?
Pt3 P5 N3 C51 178.7(14) . . . . ?
Pt3 P5 C52 C53 179.9(13) . . . . ?
Pt3 P5 C52 C57 55.7(14) . . . . ?
Pt3 P5 C58 C59 -44.7(17) . . . . ?
Pt3 P5 C58 C63 79.0(14) . . . . ?
Pt3 P6 N3 P5 -4.1(7) . . . . ?
Pt3 P6 N3 C51 -178.2(16) . . . . ?
Pt3 P6 C64 C65 -55.0(18) . . . . ?
Pt3 P6 C64 C69 69.8(16) . . . . ?
Pt3 P6 C70 C71 172.3(13) . . . . ?
Pt3 P6 C70 C75 -55(2) . . . . ?
P5 P6 N3 C51 -174(2) . . . . ?
P5 P6 C64 C65 9(2) . . . . ?
P5 P6 C64 C69 134.3(13) . . . . ?
P5 P6 C70 C71 109.8(16) . . . . ?
P5 P6 C70 C75 -117.9(18) . . . . ?
P5 C52 C53 C54 173.1(16) . . . . ?
P5 C52 C57 C56 -172.3(13) . . . . ?
P5 C58 C59 C60 179.4(17) . . . . ?
P5 C58 C63 C62 177.6(15) . . . . ?
P6 P5 N3 C51 174.6(19) . . . . ?
P6 P5 C52 C53 115.4(14) . . . . ?
P6 P5 C52 C57 -8.7(16) . . . . ?
P6 P5 C58 C59 17.9(19) . . . . ?
P6 P5 C58 C63 141.6(12) . . . . ?
P6 C64 C65 C66 177.2(18) . . . . ?
P6 C64 C69 C68 -175.0(16) . . . . ?
P6 C70 C71 C72 -171.3(15) . . . . ?
P6 C70 C75 C74 169.9(19) . . . . ?
N3 P5 C52 C53 71.8(17) . . . . ?
N3 P5 C52 C57 -52.4(14) . . . . ?
N3 P5 C58 C59 59.1(17) . . . . ?
N3 P5 C58 C63 -177.2(13) . . . . ?
N3 P6 C64 C65 49.5(18) . . . . ?
N3 P6 C64 C69 174.4(14) . . . . ?
N3 P6 C70 C71 69.1(18) . . . . ?
N3 P6 C70 C75 -158.6(18) . . . . ?
C52 P5 N3 P6 126.4(9) . . . . ?
C52 P5 N3 C51 -59.1(17) . . . . ?
C52 P5 C58 C59 -176.4(15) . . . . ?
C52 P5 C58 C63 -52.7(16) . . . . ?
C52 C53 C54 C55 57(3) . . . . ?
C53 C52 C57 C56 60.5(19) . . . . ?
C53 C54 C55 C56 -55(3) . . . . ?
C54 C55 C56 C57 55(3) . . . . ?
C55 C56 C57 C52 -58(2) . . . . ?
C57 C52 C53 C54 -61(2) . . . . ?
C58 P5 N3 P6 -116.9(9) . . . . ?
C58 P5 N3 C51 57.7(17) . . . . ?
C58 P5 C52 C53 -47.9(17) . . . . ?
C58 P5 C52 C57 -172.1(13) . . . . ?
C58 C59 C60 C61 -57(3) . . . . ?
C59 C58 C63 C62 -58(2) . . . . ?
C59 C60 C61 C62 60(3) . . . . ?
C60 C61 C62 C63 -63(3) . . . . ?
C61 C62 C63 C58 62(2) . . . . ?
C63 C58 C59 C60 56(2) . . . . ?
C64 P6 N3 P5 -125.7(9) . . . . ?
C64 P6 N3 C51 60.2(18) . . . . ?
C64 P6 C70 C71 -48(2) . . . . ?
C64 P6 C70 C75 85(2) . . . . ?
C64 C65 C66 C67 -54(3) . . . . ?
C65 C64 C69 C68 -50(2) . . . . ?
C65 C66 C67 C68 53(3) . . . . ?
C66 C67 C68 C69 -53(3) . . . . ?
C67 C68 C69 C64 50(3) . . . . ?
C69 C64 C65 C66 52(3) . . . . ?
C70 P6 N3 P5 117.1(9) . . . . ?
C70 P6 N3 C51 -57.0(18) . . . . ?
C70 P6 C64 C65 164.9(16) . . . . ?
C70 P6 C64 C69 -70.2(17) . . . . ?
C70 C71 C72 C73 -56(2) . . . . ?
C71 C70 C75 C74 -57(3) . . . . ?
C71 C72 C73 C74 57(2) . . . . ?
C72 C73 C74 C75 -54(3) . . . . ?
C73 C74 C75 C70 54(3) . . . . ?
C75 C70 C71 C72 57(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.715(17)
2 0.285(17)
####################################################################### 
# 
# 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_jj200_0m
_database_code_depnum_ccdc_archive 'CCDC 1433211'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
;
C17 H32 Cl3 N P2 Pt, C2 H4 Cl2, 0.5(C H2 Cl2) 
;
_chemical_formula_sum            'C19.50 H37 Cl6 N P2 Pt'
_chemical_formula_weight         755.23
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/6'
6 'x-y, x, z+5/6'

_cell_length_a                   16.7268(3)
_cell_length_b                   16.7268(3)
_cell_length_c                   17.0407(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4128.99(14)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.77
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            137345
_diffrn_reflns_theta_full        34.15
_diffrn_reflns_theta_max         34.15
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'Bruker-AXS SMART APEX'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      'frames, 0.3° width'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 
;
glass fibre 
;
_diffrn_radiation_collimation    '0.5 mm double pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_size              '0.4 x 8 mm fine focus'
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker-AXS KFF Mo 2K 90\% Ceramic'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_number_gt                8562
_reflns_number_total             9590
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction        
;
 SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details 'Flack H D (1983), 3826 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         9590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+2.7056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
 The disordered dichloromethane solvent has been modelled with a free 
 variable and C20 split with 50:50 over two sites. The anisotropic ellipsoid 
 for C20B was constrained to mimic C20A. 
  
 There are several residual q-peaks around the zwitter cation -P=N-Me, of 
 about 1 electron. No disorder could be seen to explain these peaks, other 
 than the unusual nature of the cation. 
  
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1N(0.026) H1(0.029) H2A(0.033) H2B(0.033) H3A(0.032) H3B(0.032)
 H4A(0.027) H4B(0.027) H5(0.024) H6A(0.031) H6B(0.031) H7A(0.04) H7B(0.04)
 H8A(0.04) H8B(0.04) H9(0.031) H10A(0.036) H10B(0.036) H11A(0.039) H11B(0.039)
 H12A(0.028) H12B(0.028) H13(0.023) H14A(0.03) H14B(0.03) H15A(0.034)
 H15B(0.034) H16A(0.034) H16B(0.034) H17A(0.048) H17B(0.048) H17C(0.048)
 H20A(0.027) H20B(0.027) H20C(0.027) H20D(0.027)
 Fixed X: H1N(-0.0338) H1(0.103) H2A(0.0016) H2B(0.0061) H3A(-0.1437) H3B(-
 0.145) H4A(-0.1528) H4B(-0.2294) H5(-0.153) H6A(-0.113) H6B(-0.2009) H7A(-
 0.1205) H7B(-0.0853) H8A(0.0544) H8B(0.0345) H9(0.1151) H10A(0.1928)
 H10B(0.2669) H11A(0.313) H11B(0.3087) H12A(0.2456) H12B(0.1842) H13(0.083)
 H14A(0.0898) H14B(0.1788) H15A(0.2174) H15B(0.2712) H16A(0.2234) H16B(0.1212)
 H17A(-0.0768) H17B(-0.1554) H17C(-0.0884) H18A(0.0099) H18B(0.0631)
 H19A(0.2029) H19B(0.1593) H20A(1.0378) H20B(1.0186) H20C(0.9419) H20D(1.0335)
 Fixed Y: H1N(0.4929) H1(0.7127) H2A(0.7423) H2B(0.6549) H3A(0.6166)
 H3B(0.6547) H4A(0.4854) H4B(0.4978) H5(0.4483) H6A(0.5515) H6B(0.5451)
 H7A(0.6916) H7B(0.6981) H8A(0.7218) H8B(0.7858) H9(0.6704) H10A(0.7038)
 H10B(0.7467) H11A(0.6401) H11B(0.6757) H12A(0.5096) H12B(0.5408) H13(0.4163)
 H14A(0.4116) H14B(0.4149) H15A(0.5122) H15B(0.5683) H16A(0.6568) H16B(0.5718)
 H17A(0.3455) H17B(0.3567) H17C(0.3333) H18A(0.2073) H18B(0.3159) H19A(0.3114)
 H19B(0.2895) H20A(0.0424) H20B(0.0584) H20C(0.0403) H20D(0.0527)
 Fixed Z: H1N(0.3388) H1(0.0945) H2A(0.017) H2B(-0.0145) H3A(-0.0247)
 H3B(0.0609) H4A(0.0237) H4B(0.069) H5(0.1569) H6A(0.2592) H6B(0.2169)
 H7A(0.1713) H7B(0.2594) H8A(0.2212) H8B(0.1645) H9(0.3026) H10A(0.1799)
 H10B(0.2489) H11A(0.2323) H11B(0.1462) H12A(0.1597) H12B(0.1115) H13(0.1865)
 H14A(0.3262) H14B(0.2885) H15A(0.3995) H15B(0.3228) H16A(0.3869) H16B(0.3974)
 H17A(0.2386) H17B(0.2822) H17C(0.3318) H18A(0.0523) H18B(0.0698) H19A(0.0802)
 H19B(-0.0061) H20A(0.3687) H20B(0.4603) H20C(0.2609) H20D(0.3088)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.027574(11) 0.482069(11) 0.026208(15) 0.01336(4) Uani 1 1 d . . .
Cl1 Cl 0.15249(9) 0.61608(8) -0.02009(8) 0.0222(2) Uani 1 1 d . . .
Cl2 Cl 0.05038(9) 0.39972(8) -0.07612(8) 0.0202(2) Uani 1 1 d . . .
Cl3 Cl -0.09263(8) 0.34554(8) 0.07236(8) 0.0230(2) Uani 1 1 d . . .
P1 P 0.00064(8) 0.55558(8) 0.12187(8) 0.0149(2) Uani 1 1 d . . .
P2 P 0.05554(8) 0.53048(9) 0.23614(8) 0.0154(2) Uani 1 1 d . . .
N1 N -0.0274(3) 0.4662(3) 0.2967(3) 0.0213(9) Uani 1 1 d . . .
H1N H -0.0338 0.4929 0.3388 0.026 Uiso 1 1 calc R . .
C1 C 0.0352(4) 0.6774(3) 0.1051(4) 0.0244(11) Uani 1 1 d . . .
H1 H 0.1030 0.7127 0.0945 0.029 Uiso 1 1 calc R . .
C2 C -0.0164(4) 0.6775(4) 0.0291(4) 0.0274(11) Uani 1 1 d . . .
H2A H 0.0016 0.7423 0.0170 0.033 Uiso 1 1 calc R . .
H2B H 0.0061 0.6549 -0.0145 0.033 Uiso 1 1 calc R . .
C3 C -0.1212(4) 0.6210(4) 0.0298(4) 0.0266(11) Uani 1 1 d . . .
H3A H -0.1437 0.6166 -0.0247 0.032 Uiso 1 1 calc R . .
H3B H -0.1450 0.6547 0.0609 0.032 Uiso 1 1 calc R . .
C4 C -0.1620(3) 0.5239(4) 0.0628(3) 0.0226(10) Uani 1 1 d . . .
H4A H -0.1528 0.4854 0.0237 0.027 Uiso 1 1 calc R . .
H4B H -0.2294 0.4978 0.0690 0.027 Uiso 1 1 calc R . .
C5 C -0.1221(3) 0.5152(4) 0.1424(3) 0.0198(9) Uani 1 1 d . . .
H5 H -0.1530 0.4483 0.1569 0.024 Uiso 1 1 calc R . .
C6 C -0.1340(4) 0.5681(4) 0.2108(3) 0.0257(11) Uani 1 1 d . . .
H6A H -0.1130 0.5515 0.2592 0.031 Uiso 1 1 calc R . .
H6B H -0.2009 0.5451 0.2169 0.031 Uiso 1 1 calc R . .
C7 C -0.0848(4) 0.6740(4) 0.2065(4) 0.0335(14) Uani 1 1 d . . .
H7A H -0.1205 0.6916 0.1713 0.040 Uiso 1 1 calc R . .
H7B H -0.0853 0.6981 0.2594 0.040 Uiso 1 1 calc R . .
C8 C 0.0151(4) 0.7208(4) 0.1773(4) 0.0330(14) Uani 1 1 d . . .
H8A H 0.0544 0.7218 0.2212 0.040 Uiso 1 1 calc R . .
H8B H 0.0345 0.7858 0.1645 0.040 Uiso 1 1 calc R . .
C9 C 0.1428(4) 0.6322(4) 0.2859(4) 0.0259(11) Uani 1 1 d . . .
H9 H 0.1151 0.6704 0.3026 0.031 Uiso 1 1 calc R . .
C10 C 0.2205(4) 0.6880(4) 0.2243(4) 0.0304(12) Uani 1 1 d . . .
H10A H 0.1928 0.7038 0.1799 0.036 Uiso 1 1 calc R . .
H10B H 0.2669 0.7467 0.2489 0.036 Uiso 1 1 calc R . .
C11 C 0.2706(3) 0.6396(4) 0.1915(4) 0.0328(13) Uani 1 1 d . . .
H11A H 0.3130 0.6401 0.2323 0.039 Uiso 1 1 calc R . .
H11B H 0.3087 0.6757 0.1462 0.039 Uiso 1 1 calc R . .
C12 C 0.2071(4) 0.5389(4) 0.1647(3) 0.0234(10) Uani 1 1 d . . .
H12A H 0.2456 0.5096 0.1597 0.028 Uiso 1 1 calc R . .
H12B H 0.1842 0.5408 0.1115 0.028 Uiso 1 1 calc R . .
C13 C 0.1224(3) 0.4750(4) 0.2158(3) 0.0191(9) Uani 1 1 d . . .
H13 H 0.0830 0.4163 0.1865 0.023 Uiso 1 1 calc R . .
C14 C 0.1476(4) 0.4512(4) 0.2971(3) 0.0252(11) Uani 1 1 d . . .
H14A H 0.0898 0.4116 0.3262 0.030 Uiso 1 1 calc R . .
H14B H 0.1788 0.4149 0.2885 0.030 Uiso 1 1 calc R . .
C15 C 0.2096(4) 0.5344(5) 0.3477(3) 0.0282(12) Uani 1 1 d . . .
H15A H 0.2174 0.5122 0.3995 0.034 Uiso 1 1 calc R . .
H15B H 0.2712 0.5683 0.3228 0.034 Uiso 1 1 calc R . .
C16 C 0.1742(4) 0.6010(4) 0.3607(4) 0.0286(11) Uani 1 1 d . . .
H16A H 0.2234 0.6568 0.3869 0.034 Uiso 1 1 calc R . .
H16B H 0.1212 0.5718 0.3974 0.034 Uiso 1 1 calc R . .
C17 C -0.0924(4) 0.3672(4) 0.2865(4) 0.0323(14) Uani 1 1 d . . .
H17A H -0.0768 0.3455 0.2386 0.048 Uiso 1 1 calc R . .
H17B H -0.1554 0.3567 0.2822 0.048 Uiso 1 1 calc R . .
H17C H -0.0884 0.3333 0.3318 0.048 Uiso 1 1 calc R . .
Cl4 Cl 0.05214(16) 0.23470(13) 0.18295(12) 0.0486(5) Uani 1 1 d . . .
Cl5 Cl 0.14909(14) 0.16066(14) 0.04888(13) 0.0478(4) Uani 1 1 d . . .
C18 C 0.0634(5) 0.2577(5) 0.0799(4) 0.0395(15) Uani 1 1 d . . .
H18A H 0.0099 0.2073 0.0523 0.05(2) Uiso 1 1 calc R . .
H18B H 0.0631 0.3159 0.0698 0.05(3) Uiso 1 1 calc R . .
C19 C 0.1501(5) 0.2659(5) 0.0484(5) 0.0414(16) Uani 1 1 d . . .
H19A H 0.2029 0.3114 0.0802 0.029(18) Uiso 1 1 calc R . .
H19B H 0.1593 0.2895 -0.0061 0.05(2) Uiso 1 1 calc R . .
Cl6 Cl 0.9691(4) 0.1338(4) 0.3751(3) 0.0687(17) Uani 0.500(6) 1 d P . .
Cl7 Cl 0.9028(3) -0.0074(5) 0.3942(3) 0.0741(19) Uani 0.500(6) 1 d P . .
C20A C 0.9974(14) 0.0521(15) 0.4052(14) 0.023(3) Uani 0.250(3) 1 d P A 1
H20A H 1.0378 0.0424 0.3687 0.027 Uiso 0.250(3) 1 calc PR A 1
H20B H 1.0186 0.0584 0.4603 0.027 Uiso 0.250(3) 1 calc PR A 1
C20B C 0.9736(14) 0.0510(15) 0.3121(13) 0.023(3) Uani 0.250(3) 1 d P A 2
H20C H 0.9419 0.0403 0.2609 0.027 Uiso 0.250(3) 1 calc PR A 2
H20D H 1.0335 0.0527 0.3088 0.027 Uiso 0.250(3) 1 calc PR 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 2.3085(12) . ?
Pt1 Cl2 2.3683(12) . ?
Pt1 Cl3 2.2988(12) . ?
Pt1 P1 2.2194(13) . ?
P1 P2 2.2797(19) . ?
P1 C1 1.842(5) . ?
P1 C5 1.847(5) . ?
P2 N1 1.629(4) . ?
P2 C9 1.806(5) . ?
P2 C13 1.809(5) . ?
N1 H1N 0.8800 . ?
N1 C17 1.468(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.557(9) . ?
C1 C8 1.549(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.551(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.535(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.536(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.565(9) . ?
C9 C16 1.564(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.533(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.547(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.557(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.516(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl4 C18 1.787(7) . ?
Cl5 C19 1.752(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
Cl6 C20A 1.73(2) . ?
Cl6 C20B 1.78(2) . ?
Cl7 C20A 1.40(2) . ?
Cl7 C20B 1.78(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 88.99(5) . . ?
Cl3 Pt1 Cl1 177.36(5) . . ?
Cl3 Pt1 Cl2 89.39(5) . . ?
P1 Pt1 Cl1 92.80(5) . . ?
P1 Pt1 Cl2 177.89(5) . . ?
P1 Pt1 Cl3 88.86(5) . . ?
Pt1 P1 P2 108.26(6) . . ?
C1 P1 Pt1 117.5(2) . . ?
C1 P1 P2 113.8(2) . . ?
C1 P1 C5 96.3(3) . . ?
C5 P1 Pt1 115.68(17) . . ?
C5 P1 P2 104.32(18) . . ?
N1 P2 P1 111.95(19) . . ?
N1 P2 C9 110.2(3) . . ?
N1 P2 C13 108.9(2) . . ?
C9 P2 P1 116.0(2) . . ?
C9 P2 C13 99.1(3) . . ?
C13 P2 P1 109.89(18) . . ?
P2 N1 H1N 117.4 . . ?
C17 N1 P2 125.1(4) . . ?
C17 N1 H1N 117.4 . . ?
P1 C1 H1 108.4 . . ?
C2 C1 P1 105.2(4) . . ?
C2 C1 H1 108.4 . . ?
C8 C1 P1 112.0(4) . . ?
C8 C1 H1 108.4 . . ?
C8 C1 C2 114.2(5) . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C2 C3 C4 115.4(4) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 116.1(5) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
P1 C5 H5 108.3 . . ?
C4 C5 P1 104.6(3) . . ?
C4 C5 H5 108.3 . . ?
C6 C5 P1 111.9(4) . . ?
C6 C5 C4 115.1(4) . . ?
C6 C5 H5 108.3 . . ?
C5 C6 H6A 107.6 . . ?
C5 C6 H6B 107.6 . . ?
C5 C6 C7 118.7(5) . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 H6A 107.6 . . ?
C7 C6 H6B 107.6 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.1(5) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C1 C8 H8A 108.0 . . ?
C1 C8 H8B 108.0 . . ?
C7 C8 C1 117.1(5) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
P2 C9 H9 108.7 . . ?
C10 C9 P2 106.6(4) . . ?
C10 C9 H9 108.7 . . ?
C16 C9 P2 108.4(4) . . ?
C16 C9 H9 108.7 . . ?
C16 C9 C10 115.4(5) . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.1(5) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C10 C11 C12 115.1(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 107.6 . . ?
C11 C12 H12B 107.6 . . ?
C11 C12 C13 118.7(5) . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 H12A 107.6 . . ?
C13 C12 H12B 107.6 . . ?
P2 C13 H13 108.9 . . ?
C12 C13 P2 109.9(4) . . ?
C12 C13 H13 108.9 . . ?
C12 C13 C14 114.0(4) . . ?
C14 C13 P2 106.0(3) . . ?
C14 C13 H13 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.6(5) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C9 C16 H16A 108.2 . . ?
C9 C16 H16B 108.2 . . ?
C15 C16 C9 116.5(5) . . ?
C15 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl4 C18 H18A 109.3 . . ?
Cl4 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 Cl4 111.6(5) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
Cl5 C19 H19A 109.0 . . ?
Cl5 C19 H19B 109.0 . . ?
C18 C19 Cl5 112.7(5) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20A Cl6 C20B 55.4(11) . . ?
C20A Cl7 C20B 60.6(12) . . ?
Cl6 C20A H20A 114.9 . . ?
Cl6 C20A H20B 114.9 . . ?
Cl7 C20A Cl6 82.2(11) . . ?
Cl7 C20A H20A 114.9 . . ?
Cl7 C20A H20B 114.9 . . ?
H20A C20A H20B 112.0 . . ?
Cl6 C20B H20C 116.5 . . ?
Cl6 C20B H20D 116.5 . . ?
Cl7 C20B Cl6 71.2(8) . . ?
Cl7 C20B H20C 116.5 . . ?
Cl7 C20B H20D 116.5 . . ?
H20C C20B H20D 113.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 P2 N1 -111.6(2) . . . . ?
Pt1 P1 P2 C9 120.8(2) . . . . ?
Pt1 P1 P2 C13 9.56(19) . . . . ?
Pt1 P1 C1 C2 57.1(4) . . . . ?
Pt1 P1 C1 C8 -178.3(3) . . . . ?
Pt1 P1 C5 C4 -56.3(4) . . . . ?
Pt1 P1 C5 C6 178.4(3) . . . . ?
Cl1 Pt1 P1 P2 -102.36(6) . . . . ?
Cl1 Pt1 P1 C1 28.2(2) . . . . ?
Cl1 Pt1 P1 C5 141.1(2) . . . . ?
Cl3 Pt1 P1 P2 75.59(6) . . . . ?
Cl3 Pt1 P1 C1 -153.8(2) . . . . ?
Cl3 Pt1 P1 C5 -41.0(2) . . . . ?
P1 P2 N1 C17 70.9(5) . . . . ?
P1 P2 C9 C10 -53.1(4) . . . . ?
P1 P2 C9 C16 -177.9(3) . . . . ?
P1 P2 C13 C12 62.4(4) . . . . ?
P1 P2 C13 C14 -174.0(3) . . . . ?
P1 C1 C2 C3 59.4(6) . . . . ?
P1 C1 C8 C7 -57.4(7) . . . . ?
P1 C5 C6 C7 55.0(6) . . . . ?
P2 P1 C1 C2 -175.0(3) . . . . ?
P2 P1 C1 C8 -50.3(4) . . . . ?
P2 P1 C5 C4 -175.1(3) . . . . ?
P2 P1 C5 C6 59.7(4) . . . . ?
P2 C9 C10 C11 -62.5(6) . . . . ?
P2 C9 C16 C15 56.2(6) . . . . ?
P2 C13 C14 C15 -64.1(5) . . . . ?
N1 P2 C9 C10 178.4(4) . . . . ?
N1 P2 C9 C16 53.6(4) . . . . ?
N1 P2 C13 C12 -174.7(4) . . . . ?
N1 P2 C13 C14 -51.0(4) . . . . ?
C1 P1 P2 N1 115.8(3) . . . . ?
C1 P1 P2 C9 -11.7(3) . . . . ?
C1 P1 P2 C13 -123.0(3) . . . . ?
C1 P1 C5 C4 68.3(4) . . . . ?
C1 P1 C5 C6 -56.9(4) . . . . ?
C1 C2 C3 C4 -46.3(7) . . . . ?
C2 C1 C8 C7 62.1(7) . . . . ?
C2 C3 C4 C5 48.3(7) . . . . ?
C3 C4 C5 P1 -63.0(5) . . . . ?
C3 C4 C5 C6 60.2(6) . . . . ?
C4 C5 C6 C7 -64.2(6) . . . . ?
C5 P1 P2 N1 12.1(3) . . . . ?
C5 P1 P2 C9 -115.5(3) . . . . ?
C5 P1 P2 C13 133.3(3) . . . . ?
C5 P1 C1 C2 -66.2(4) . . . . ?
C5 P1 C1 C8 58.4(4) . . . . ?
C5 C6 C7 C8 -43.4(8) . . . . ?
C6 C7 C8 C1 44.2(8) . . . . ?
C8 C1 C2 C3 -63.9(6) . . . . ?
C9 P2 N1 C17 -158.4(5) . . . . ?
C9 P2 C13 C12 -59.6(4) . . . . ?
C9 P2 C13 C14 64.0(4) . . . . ?
C9 C10 C11 C12 47.2(8) . . . . ?
C10 C9 C16 C15 -63.3(7) . . . . ?
C10 C11 C12 C13 -41.2(8) . . . . ?
C11 C12 C13 P2 51.4(6) . . . . ?
C11 C12 C13 C14 -67.5(6) . . . . ?
C12 C13 C14 C15 56.9(6) . . . . ?
C13 P2 N1 C17 -50.8(6) . . . . ?
C13 P2 C9 C10 64.3(4) . . . . ?
C13 P2 C9 C16 -60.5(4) . . . . ?
C13 C14 C15 C16 53.8(7) . . . . ?
C14 C15 C16 C9 -49.2(7) . . . . ?
C16 C9 C10 C11 57.9(7) . . . . ?
Cl4 C18 C19 Cl5 68.8(7) . . . . ?
C20A Cl6 C20B Cl7 51.9(10) . . . . ?
C20A Cl7 C20B Cl6 -67.1(12) . . . . ?
C20B Cl6 C20A Cl7 -72.9(12) . . . . ?
C20B Cl7 C20A Cl6 65.0(11) . . . . ?
####################################################################### 
# 
# 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_jj380_0m
_database_code_depnum_ccdc_archive 'CCDC 1433212'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H31 Cl2 N P2 Pd'
_chemical_formula_sum            'C17 H31 Cl2 N P2 Pd'
_chemical_formula_weight         488.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
##end
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.9640(3)
_cell_length_b                   12.5989(4)
_cell_length_c                   13.8207(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2130(10)
_cell_angle_gamma                90.00
_cell_volume                     1928.63(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                4152
_reflns_number_total             4437
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+1.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0458
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A1(0.032) H1A2(0.032) H1A3(0.032) H1B1(0.03) H1B2(0.03)
 H1B3(0.03) H2(0.018) H3A(0.022) H3B(0.022) H4A(0.026) H4B(0.026) H5A(0.023)
 H5B(0.023) H6(0.018) H7A(0.023) H7B(0.023) H8A(0.025) H8B(0.025) H9A(0.023)
 H9B(0.023) H10(0.017) H11A(0.022) H11B(0.022) H12A(0.025) H12B(0.025)
 H13A(0.019) H13B(0.019) H14(0.016) H15A(0.022) H15B(0.022) H16A(0.027)
 H16B(0.027) H17A(0.023) H17B(0.023)
 Fixed X: H1A1(0.9859) H1A2(0.8797) H1A3(0.8479) H1B1(0.8418) H1B2(0.9359)
 H1B3(0.9832) H2(0.7735) H3A(0.5675) H3B(0.6476) H4A(0.4573) H4B(0.4699)
 H5A(0.5992) H5B(0.4944) H6(0.6856) H7A(0.5386) H7B(0.6741) H8A(0.5032)
 H8B(0.5752) H9A(0.7471) H9B(0.6394) H10(1.1142) H11A(1.1944) H11B(1.3035)
 H12A(1.3257) H12B(1.3442) H13A(1.2317) H13B(1.1442) H14(1.036) H15A(1.0844)
 H15B(1.1969) H16A(1.3153) H16B(1.2459) H17A(1.2663) H17B(1.1341)
 Fixed Y: H1A1(0.6243) H1A2(0.6957) H1A3(0.5938) H1B1(0.5994) H1B2(0.5609)
 H1B3(0.6203) H2(0.648) H3A(0.6788) H3B(0.7837) H4A(0.7355) H4B(0.8378)
 H5A(0.9196) H5B(0.872) H6(0.8432) H7A(0.7078) H7B(0.6667) H8A(0.6088)
 H8B(0.5315) H9A(0.541) H9B(0.5209) H10(0.6812) H11A(0.8461) H11B(0.7686)
 H12A(0.9469) H12B(0.8561) H13A(0.9837) H13B(0.9965) H14(0.915) H15A(0.7548)
 H15B(0.8322) H16A(0.7391) H16B(0.6499) H17A(0.6155) H17B(0.5988)
 Fixed Z: H1A1(-0.069) H1A2(-0.1476) H1A3(-0.0938) H1B1(-0.0982) H1B2(0.0131)
 H1B3(-0.0665) H2(0.1528) H3A(0.1295) H3B(0.1583) H4A(-0.0343) H4B(0.037) H5A(-
 0.0254) H5B(-0.1262) H6(-0.1358) H7A(-0.2156) H7B(-0.1812) H8A(-0.0933) H8B(-
 0.1407) H9A(0.0067) H9B(0.046) H10(0.2196) H11A(0.2867) H11B(0.296)
 H12A(0.2413) H12B(0.1682) H13A(0.0572) H13B(0.1195) H14(-0.0396) H15A(-0.0956)
 H15B(-0.0734) H16A(0.0675) H16B(-0.0152) H17A(0.1633) H17B(0.0769)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.892594(10) 0.894331(9) 0.140203(9) 0.01006(4) Uani 1 1 d . . .
P1 P 0.78677(4) 0.76878(3) 0.02962(3) 0.01121(8) Uani 1 1 d . A .
P2 P 1.01645(4) 0.80070(3) 0.08576(3) 0.01085(8) Uani 1 1 d . A .
Cl1 Cl 1.03470(4) 1.00727(3) 0.26388(3) 0.01857(9) Uani 1 1 d . . .
Cl2 Cl 0.73421(4) 0.98265(3) 0.17143(3) 0.01690(8) Uani 1 1 d . . .
N1 N 0.90596(12) 0.72008(11) 0.00581(11) 0.0149(3) Uani 1 1 d . . .
C1A C 0.9048(4) 0.6526(5) -0.0839(5) 0.0215(13) Uani 0.581(14) 1 d P A 1
H1A1 H 0.9859 0.6243 -0.0690 0.032 Uiso 0.581(14) 1 calc PR A 1
H1A2 H 0.8797 0.6957 -0.1476 0.032 Uiso 0.581(14) 1 calc PR A 1
H1A3 H 0.8479 0.5938 -0.0938 0.032 Uiso 0.581(14) 1 calc PR A 1
C1B C 0.9177(5) 0.6164(6) -0.0404(7) 0.0198(16) Uani 0.419(14) 1 d P A 2
H1B1 H 0.8418 0.5994 -0.0982 0.030 Uiso 0.419(14) 1 calc PR A 2
H1B2 H 0.9359 0.5609 0.0131 0.030 Uiso 0.419(14) 1 calc PR A 2
H1B3 H 0.9832 0.6203 -0.0665 0.030 Uiso 0.419(14) 1 calc PR A 2
C2 C 0.71360(15) 0.67152(13) 0.08346(12) 0.0151(3) Uani 1 1 d . . .
H2 H 0.7735 0.6480 0.1528 0.018 Uiso 1 1 calc R A .
C3 C 0.61038(15) 0.73086(14) 0.10233(13) 0.0186(3) Uani 1 1 d . A .
H3A H 0.5675 0.6788 0.1295 0.022 Uiso 1 1 calc R . .
H3B H 0.6476 0.7837 0.1583 0.022 Uiso 1 1 calc R . .
C4 C 0.51525(16) 0.78885(15) 0.00929(14) 0.0215(4) Uani 1 1 d . . .
H4A H 0.4573 0.7355 -0.0343 0.026 Uiso 1 1 calc R A .
H4B H 0.4699 0.8378 0.0370 0.026 Uiso 1 1 calc R . .
C5 C 0.56327(15) 0.85275(14) -0.06157(13) 0.0191(3) Uani 1 1 d . A .
H5A H 0.5992 0.9196 -0.0254 0.023 Uiso 1 1 calc R . .
H5B H 0.4944 0.8720 -0.1262 0.023 Uiso 1 1 calc R . .
C6 C 0.65846(15) 0.79432(13) -0.09198(12) 0.0153(3) Uani 1 1 d . . .
H6 H 0.6856 0.8432 -0.1358 0.018 Uiso 1 1 calc R A .
C7 C 0.61237(16) 0.69044(15) -0.15426(12) 0.0195(4) Uani 1 1 d . A .
H7A H 0.5386 0.7078 -0.2156 0.023 Uiso 1 1 calc R . .
H7B H 0.6741 0.6667 -0.1812 0.023 Uiso 1 1 calc R . .
C8 C 0.58280(17) 0.59588(14) -0.09763(14) 0.0212(4) Uani 1 1 d . . .
H8A H 0.5032 0.6088 -0.0933 0.025 Uiso 1 1 calc R A .
H8B H 0.5752 0.5315 -0.1407 0.025 Uiso 1 1 calc R . .
C9 C 0.67448(16) 0.57348(14) 0.01238(13) 0.0196(3) Uani 1 1 d . A .
H9A H 0.7471 0.5410 0.0067 0.023 Uiso 1 1 calc R . .
H9B H 0.6394 0.5209 0.0460 0.023 Uiso 1 1 calc R . .
C10 C 1.14365(15) 0.72654(13) 0.17473(12) 0.0145(3) Uani 1 1 d . . .
H10 H 1.1142 0.6812 0.2196 0.017 Uiso 1 1 calc R A .
C11 C 1.23419(15) 0.80799(14) 0.24577(13) 0.0187(3) Uani 1 1 d . A .
H11A H 1.1944 0.8461 0.2867 0.022 Uiso 1 1 calc R . .
H11B H 1.3035 0.7686 0.2960 0.022 Uiso 1 1 calc R . .
C12 C 1.28352(16) 0.89098(14) 0.19028(14) 0.0211(4) Uani 1 1 d . . .
H12A H 1.3257 0.9469 0.2413 0.025 Uiso 1 1 calc R A .
H12B H 1.3442 0.8561 0.1682 0.025 Uiso 1 1 calc R . .
C13 C 1.18885(14) 0.94400(13) 0.09460(13) 0.0162(3) Uani 1 1 d . A .
H13A H 1.2317 0.9837 0.0572 0.019 Uiso 1 1 calc R . .
H13B H 1.1442 0.9965 0.1195 0.019 Uiso 1 1 calc R . .
C14 C 1.09576(15) 0.86982(13) 0.01522(12) 0.0135(3) Uani 1 1 d . . .
H14 H 1.0360 0.9150 -0.0396 0.016 Uiso 1 1 calc R A .
C15 C 1.15108(16) 0.79117(13) -0.03956(13) 0.0185(3) Uani 1 1 d . A .
H15A H 1.0844 0.7548 -0.0956 0.022 Uiso 1 1 calc R . .
H15B H 1.1969 0.8322 -0.0734 0.022 Uiso 1 1 calc R . .
C16 C 1.23525(17) 0.70622(14) 0.03053(15) 0.0222(4) Uani 1 1 d . . .
H16A H 1.3153 0.7391 0.0675 0.027 Uiso 1 1 calc R A .
H16B H 1.2459 0.6499 -0.0152 0.027 Uiso 1 1 calc R . .
C17 C 1.19571(16) 0.65312(14) 0.11270(14) 0.0191(3) Uani 1 1 d . A .
H17A H 1.2663 0.6155 0.1633 0.023 Uiso 1 1 calc R . .
H17B H 1.1341 0.5988 0.0769 0.023 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 2.2311(4) . ?
Pd1 P2 2.2353(4) . ?
Pd1 Cl1 2.3748(4) . ?
Pd1 Cl2 2.3735(4) . ?
P1 N1 1.6949(14) . ?
P1 C2 1.8204(16) . ?
P1 C6 1.8259(16) . ?
P2 N1 1.7016(14) . ?
P2 C10 1.8127(16) . ?
P2 C14 1.8190(16) . ?
N1 C1A 1.499(4) . ?
N1 C1B 1.484(5) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.548(2) . ?
C2 C9 1.537(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.537(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.542(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.549(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.538(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.545(2) . ?
C10 C17 1.544(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.547(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.540(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.539(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 70.851(15) . . ?
P1 Pd1 Cl1 169.835(16) . . ?
P1 Pd1 Cl2 99.882(15) . . ?
P2 Pd1 Cl1 99.975(15) . . ?
P2 Pd1 Cl2 170.076(15) . . ?
Cl2 Pd1 Cl1 89.527(15) . . ?
N1 P1 Pd1 95.07(5) . . ?
N1 P1 C2 113.92(7) . . ?
N1 P1 C6 111.18(7) . . ?
C2 P1 Pd1 115.68(5) . . ?
C2 P1 C6 97.35(7) . . ?
C6 P1 Pd1 124.57(6) . . ?
N1 P2 Pd1 94.73(5) . . ?
N1 P2 C10 112.32(7) . . ?
N1 P2 C14 111.86(7) . . ?
C10 P2 Pd1 122.48(5) . . ?
C10 P2 C14 97.82(7) . . ?
C14 P2 Pd1 118.31(5) . . ?
P1 N1 P2 99.32(7) . . ?
C1A N1 P1 128.34(18) . . ?
C1A N1 P2 129.61(17) . . ?
C1B N1 P1 128.7(2) . . ?
C1B N1 P2 128.9(2) . . ?
N1 C1A H1A1 109.5 . . ?
N1 C1A H1A2 109.5 . . ?
N1 C1A H1A3 109.5 . . ?
N1 C1B H1B1 109.5 . . ?
N1 C1B H1B2 109.5 . . ?
N1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
P1 C2 H2 108.0 . . ?
C3 C2 P1 106.34(11) . . ?
C3 C2 H2 108.0 . . ?
C9 C2 P1 110.92(11) . . ?
C9 C2 H2 108.0 . . ?
C9 C2 C3 115.23(14) . . ?
C2 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 C2 118.22(13) . . ?
C4 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 116.35(14) . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 C6 114.58(14) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
P1 C6 H6 108.2 . . ?
C5 C6 P1 106.49(11) . . ?
C5 C6 H6 108.2 . . ?
C5 C6 C7 114.24(14) . . ?
C7 C6 P1 111.19(12) . . ?
C7 C6 H6 108.2 . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 C6 118.27(13) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 C7 115.64(14) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C2 C9 H9A 108.6 . . ?
C2 C9 H9B 108.6 . . ?
C8 C9 C2 114.73(14) . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
P2 C10 H10 108.2 . . ?
C11 C10 P2 107.21(11) . . ?
C11 C10 H10 108.2 . . ?
C17 C10 P2 110.10(11) . . ?
C17 C10 H10 108.2 . . ?
C17 C10 C11 114.70(14) . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C10 116.31(14) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.38(14) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C12 C13 C14 116.61(14) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
P2 C14 H14 108.1 . . ?
C13 C14 P2 106.90(11) . . ?
C13 C14 H14 108.1 . . ?
C15 C14 P2 111.32(11) . . ?
C15 C14 C13 114.16(14) . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.06(14) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
C15 C16 C17 117.20(14) . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C10 C17 H17A 108.1 . . ?
C10 C17 H17B 108.1 . . ?
C16 C17 C10 116.78(14) . . ?
C16 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?

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
Pd1 P1 N1 P2 1.36(6) . . . . ?
Pd1 P1 N1 C1A -161.1(4) . . . . ?
Pd1 P1 N1 C1B 162.8(5) . . . . ?
Pd1 P1 C2 C3 69.88(11) . . . . ?
Pd1 P1 C2 C9 -164.13(10) . . . . ?
Pd1 P1 C6 C5 -59.56(12) . . . . ?
Pd1 P1 C6 C7 175.42(8) . . . . ?
Pd1 P2 N1 P1 -1.36(6) . . . . ?
Pd1 P2 N1 C1A 160.8(4) . . . . ?
Pd1 P2 N1 C1B -162.7(5) . . . . ?
Pd1 P2 C10 C11 -65.93(12) . . . . ?
Pd1 P2 C10 C17 168.67(9) . . . . ?
Pd1 P2 C14 C13 68.83(11) . . . . ?
Pd1 P2 C14 C15 -165.88(9) . . . . ?
P1 Pd1 P2 N1 1.08(5) . . . . ?
P1 Pd1 P2 C10 -119.21(7) . . . . ?
P1 Pd1 P2 C14 119.04(6) . . . . ?
P1 C2 C3 C4 55.77(17) . . . . ?
P1 C2 C9 C8 -61.47(17) . . . . ?
P1 C6 C7 C8 52.41(19) . . . . ?
P2 Pd1 P1 N1 -1.08(5) . . . . ?
P2 Pd1 P1 C2 118.55(6) . . . . ?
P2 Pd1 P1 C6 -121.20(7) . . . . ?
P2 C10 C11 C12 -59.29(17) . . . . ?
P2 C10 C17 C16 56.22(18) . . . . ?
P2 C14 C15 C16 -54.93(18) . . . . ?
Cl1 Pd1 P1 N1 -27.23(10) . . . . ?
Cl1 Pd1 P1 C2 92.40(10) . . . . ?
Cl1 Pd1 P1 C6 -147.35(10) . . . . ?
Cl1 Pd1 P2 N1 176.55(5) . . . . ?
Cl1 Pd1 P2 C10 56.26(7) . . . . ?
Cl1 Pd1 P2 C14 -65.48(6) . . . . ?
Cl2 Pd1 P1 N1 175.24(5) . . . . ?
Cl2 Pd1 P1 C2 -65.13(6) . . . . ?
Cl2 Pd1 P1 C6 55.12(7) . . . . ?
N1 P1 C2 C3 178.58(10) . . . . ?
N1 P1 C2 C9 -55.43(14) . . . . ?
N1 P1 C6 C5 -172.04(10) . . . . ?
N1 P1 C6 C7 62.94(13) . . . . ?
N1 P2 C10 C11 -177.46(10) . . . . ?
N1 P2 C10 C17 57.14(13) . . . . ?
N1 P2 C14 C13 177.31(10) . . . . ?
N1 P2 C14 C15 -57.39(13) . . . . ?
C2 P1 N1 P2 -119.65(8) . . . . ?
C2 P1 N1 C1A 77.9(4) . . . . ?
C2 P1 N1 C1B 41.7(5) . . . . ?
C2 P1 C6 C5 68.72(12) . . . . ?
C2 P1 C6 C7 -56.30(12) . . . . ?
C2 C3 C4 C5 -42.9(2) . . . . ?
C3 C2 C9 C8 59.40(19) . . . . ?
C3 C4 C5 C6 45.4(2) . . . . ?
C4 C5 C6 P1 -61.94(16) . . . . ?
C4 C5 C6 C7 61.19(19) . . . . ?
C5 C6 C7 C8 -68.1(2) . . . . ?
C6 P1 N1 P2 131.56(8) . . . . ?
C6 P1 N1 C1A -30.9(4) . . . . ?
C6 P1 N1 C1B -67.1(5) . . . . ?
C6 P1 C2 C3 -64.30(12) . . . . ?
C6 P1 C2 C9 61.69(13) . . . . ?
C6 C7 C8 C9 -43.8(2) . . . . ?
C7 C8 C9 C2 47.7(2) . . . . ?
C9 C2 C3 C4 -67.55(19) . . . . ?
C10 P2 N1 P1 126.70(7) . . . . ?
C10 P2 N1 C1A -71.2(4) . . . . ?
C10 P2 N1 C1B -34.6(5) . . . . ?
C10 P2 C14 C13 -64.78(12) . . . . ?
C10 P2 C14 C15 60.52(13) . . . . ?
C10 C11 C12 C13 46.2(2) . . . . ?
C11 C10 C17 C16 -64.8(2) . . . . ?
C11 C12 C13 C14 -46.3(2) . . . . ?
C12 C13 C14 P2 59.32(16) . . . . ?
C12 C13 C14 C15 -64.24(19) . . . . ?
C13 C14 C15 C16 66.21(19) . . . . ?
C14 P2 N1 P1 -124.45(8) . . . . ?
C14 P2 N1 C1A 37.7(4) . . . . ?
C14 P2 N1 C1B 74.2(5) . . . . ?
C14 P2 C10 C11 64.98(12) . . . . ?
C14 P2 C10 C17 -60.42(12) . . . . ?
C14 C15 C16 C17 42.1(2) . . . . ?
C15 C16 C17 C10 -43.1(2) . . . . ?
C17 C10 C11 C12 63.30(19) . . . . ?
####################################################################### 
# 
# 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_jj353
_database_code_depnum_ccdc_archive 'CCDC 1433213'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H32 N P2, Cl'
_chemical_formula_sum            'C23 H32 Cl N P2'
_chemical_formula_weight         419.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
##end
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   16.8271(8)
_cell_length_b                   8.5130(4)
_cell_length_c                   15.6725(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.569(2)
_cell_angle_gamma                90.00
_cell_volume                     2206.98(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19574
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.23
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                4682
_reflns_number_total             5066
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+1.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1N(0.017) H1A(0.019) H2A(0.025) H2B(0.025) H3A(0.028) H3B(0.028)
 H4A(0.022) H4B(0.022) H5(0.017) H6A(0.022) H6B(0.022) H7A(0.027) H7B(0.027)
 H8A(0.024) H8B(0.024) H9(0.019) H10A(0.033) H10B(0.033) H10C(0.033)
 H11A(0.034) H11B(0.034) H11C(0.034) H13(0.021) H14(0.024) H15(0.024)
 H16(0.023) H17(0.02) H19(0.023) H20(0.029) H21(0.027) H22(0.023) H23(0.02)
 Fixed X: H1A(0.1503) H2A(0.2126) H2B(0.1203) H3A(0.1772) H3B(0.0912)
 H4A(0.1614) H4B(0.2422) H5(0.1946) H6A(0.0696) H6B(0.0535) H7A(0.0103) H7B(-
 0.0355) H8A(0.0129) H8B(0.0421) H9(0.1802) H10A(0.0939) H10B(0.0957)
 H10C(0.0529) H11A(0.2994) H11B(0.2433) H11C(0.2484) H13(0.2891) H14(0.3419)
 H15(0.453) H16(0.5116) H17(0.4556) H19(0.4205) H20(0.4599) H21(0.425)
 H22(0.3579) H23(0.3231)
 Fixed Y: H1A(1.2611) H2A(1.3076) H2B(1.3587) H3A(1.2201) H3B(1.1586)
 H4A(0.9369) H4B(1.0018) H5(0.8004) H6A(0.7973) H6B(0.8017) H7A(1.0579)
 H7B(0.9694) H8A(1.2249) H8B(1.0892) H9(1.0983) H10A(0.8173) H10B(0.9717)
 H10C(0.9761) H11A(0.9599) H11B(0.9622) H11C(0.8073) H13(1.3152) H14(1.3914)
 H15(1.2591) H16(1.0501) H17(0.9655) H19(0.9587) H20(0.7091) H21(0.4874)
 H22(0.5151) H23(0.7646)
 Fixed Z: H1A(0.297) H2A(0.4396) H2B(0.4309) H3A(0.5637) H3B(0.5151)
 H4A(0.558) H4B(0.5311) H5(0.4357) H6A(0.3416) H6B(0.4388) H7A(0.4259)
 H7B(0.3412) H8A(0.3113) H8B(0.254) H9(0.1683) H10A(0.1072) H10B(0.0494)
 H10C(0.1325) H11A(0.1604) H11B(0.0661) H11C(0.1247) H13(0.2686) H14(0.1469)
 H15(0.1108) H16(0.1968) H17(0.3147) H19(0.5536) H20(0.608) H21(0.5215)
 H22(0.3782) H23(0.3212)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.200647(17) 1.01486(3) 0.344615(18) 0.01154(7) Uani 1 1 d . . .
P2 P 0.327839(17) 1.08365(3) 0.401507(19) 0.01389(7) Uani 1 1 d . . .
N1 N 0.18193(6) 0.91802(11) 0.25385(6) 0.01379(19) Uani 1 1 d D . .
H1N H 0.1820(8) 0.8159(15) 0.2574(9) 0.017 Uiso 1 1 d D . .
C1 C 0.13691(7) 1.18674(14) 0.34176(7) 0.0162(2) Uani 1 1 d . . .
H1A H 0.1503 1.2611 0.2970 0.019 Uiso 1 1 calc R . .
C2 C 0.15662(8) 1.26698(15) 0.43158(8) 0.0208(2) Uani 1 1 d . . .
H2A H 0.2126 1.3076 0.4396 0.025 Uiso 1 1 calc R . .
H2B H 0.1203 1.3587 0.4309 0.025 Uiso 1 1 calc R . .
C3 C 0.14915(8) 1.16497(15) 0.51110(8) 0.0230(3) Uani 1 1 d . . .
H3A H 0.1772 1.2201 0.5637 0.028 Uiso 1 1 calc R . .
H3B H 0.0912 1.1586 0.5151 0.028 Uiso 1 1 calc R . .
C4 C 0.18270(7) 0.99639(15) 0.51284(7) 0.0181(2) Uani 1 1 d . . .
H4A H 0.1614 0.9369 0.5580 0.022 Uiso 1 1 calc R . .
H4B H 0.2422 1.0018 0.5311 0.022 Uiso 1 1 calc R . .
C5 C 0.16394(7) 0.90154(13) 0.42731(7) 0.0141(2) Uani 1 1 d . . .
H5 H 0.1946 0.8004 0.4357 0.017 Uiso 1 1 calc R . .
C6 C 0.07373(7) 0.86409(15) 0.39393(8) 0.0187(2) Uani 1 1 d . . .
H6A H 0.0696 0.7973 0.3416 0.022 Uiso 1 1 calc R . .
H6B H 0.0535 0.8017 0.4388 0.022 Uiso 1 1 calc R . .
C7 C 0.01803(7) 1.00708(16) 0.37118(9) 0.0225(3) Uani 1 1 d . . .
H7A H 0.0103 1.0579 0.4259 0.027 Uiso 1 1 calc R . .
H7B H -0.0355 0.9694 0.3412 0.027 Uiso 1 1 calc R . .
C8 C 0.04841(7) 1.13173(15) 0.31366(8) 0.0198(2) Uani 1 1 d . . .
H8A H 0.0129 1.2249 0.3113 0.024 Uiso 1 1 calc R . .
H8B H 0.0421 1.0892 0.2540 0.024 Uiso 1 1 calc R . .
C9 C 0.17791(7) 0.98105(14) 0.16521(7) 0.0160(2) Uani 1 1 d . . .
H9 H 0.1802 1.0983 0.1683 0.019 Uiso 1 1 calc R . .
C10 C 0.09793(8) 0.93218(16) 0.10849(8) 0.0220(3) Uani 1 1 d . . .
H10A H 0.0939 0.8173 0.1072 0.033 Uiso 1 1 calc R . .
H10B H 0.0957 0.9717 0.0494 0.033 Uiso 1 1 calc R . .
H10C H 0.0529 0.9761 0.1325 0.033 Uiso 1 1 calc R . .
C11 C 0.24857(8) 0.92239(16) 0.12557(8) 0.0230(3) Uani 1 1 d . . .
H11A H 0.2994 0.9599 0.1604 0.034 Uiso 1 1 calc R . .
H11B H 0.2433 0.9622 0.0661 0.034 Uiso 1 1 calc R . .
H11C H 0.2484 0.8073 0.1247 0.034 Uiso 1 1 calc R . .
C12 C 0.36603(7) 1.13036(13) 0.30272(7) 0.0144(2) Uani 1 1 d . . .
C13 C 0.33325(7) 1.25927(14) 0.25319(8) 0.0171(2) Uani 1 1 d . . .
H13 H 0.2891 1.3152 0.2686 0.021 Uiso 1 1 calc R . .
C14 C 0.36527(7) 1.30566(14) 0.18140(8) 0.0200(2) Uani 1 1 d . . .
H14 H 0.3419 1.3914 0.1469 0.024 Uiso 1 1 calc R . .
C15 C 0.43135(8) 1.22721(15) 0.15992(8) 0.0203(2) Uani 1 1 d . . .
H15 H 0.4530 1.2591 0.1108 0.024 Uiso 1 1 calc R . .
C16 C 0.46560(7) 1.10205(15) 0.21048(8) 0.0189(2) Uani 1 1 d . . .
H16 H 0.5116 1.0501 0.1968 0.023 Uiso 1 1 calc R . .
C17 C 0.43267(7) 1.05258(14) 0.28105(8) 0.0165(2) Uani 1 1 d . . .
H17 H 0.4556 0.9655 0.3147 0.020 Uiso 1 1 calc R . .
C18 C 0.36571(7) 0.88662(14) 0.43252(7) 0.0147(2) Uani 1 1 d . . .
C19 C 0.40769(7) 0.86881(15) 0.51779(8) 0.0193(2) Uani 1 1 d . . .
H19 H 0.4205 0.9587 0.5536 0.023 Uiso 1 1 calc R . .
C20 C 0.43070(8) 0.72039(16) 0.55043(8) 0.0243(3) Uani 1 1 d . . .
H20 H 0.4599 0.7091 0.6080 0.029 Uiso 1 1 calc R . .
C21 C 0.41092(8) 0.58910(15) 0.49865(9) 0.0224(3) Uani 1 1 d . . .
H21 H 0.4250 0.4874 0.5215 0.027 Uiso 1 1 calc R . .
C22 C 0.37071(7) 0.60547(15) 0.41360(8) 0.0189(2) Uani 1 1 d . . .
H22 H 0.3579 0.5151 0.3782 0.023 Uiso 1 1 calc R . .
C23 C 0.34915(7) 0.75364(14) 0.38004(8) 0.0168(2) Uani 1 1 d . . .
H23 H 0.3231 0.7646 0.3212 0.020 Uiso 1 1 calc R . .
Cl1 Cl 0.182813(18) 0.55375(3) 0.25524(2) 0.02183(8) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2403(4) . ?
P1 N1 1.6242(10) . ?
P1 C1 1.8099(12) . ?
P1 C5 1.8126(11) . ?
P2 C12 1.8257(12) . ?
P2 C18 1.8281(12) . ?
N1 H1N 0.871(13) . ?
N1 C9 1.4792(14) . ?
C1 H1A 1.0000 . ?
C1 C2 1.5450(16) . ?
C1 C8 1.5460(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5430(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5406(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5469(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.5454(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5378(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5392(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.5283(16) . ?
C9 C11 1.5232(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3979(16) . ?
C12 C17 1.3968(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3908(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3904(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3884(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3901(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4007(16) . ?
C18 C23 1.3970(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3912(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3854(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.3868(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3890(17) . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 P2 119.93(4) . . ?
N1 P1 C1 111.71(5) . . ?
N1 P1 C5 108.63(5) . . ?
C1 P1 P2 108.48(4) . . ?
C1 P1 C5 99.78(5) . . ?
C5 P1 P2 106.29(4) . . ?
C12 P2 P1 100.29(4) . . ?
C12 P2 C18 105.40(5) . . ?
C18 P2 P1 97.29(4) . . ?
P1 N1 H1N 117.0(9) . . ?
C9 N1 P1 127.34(8) . . ?
C9 N1 H1N 114.9(9) . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 P1 107.92(8) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 C8 115.35(10) . . ?
C8 C1 P1 107.31(8) . . ?
C8 C1 H1A 108.7 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.83(10) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C2 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 C2 117.04(10) . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C3 C4 C5 117.07(10) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
P1 C5 H5 108.5 . . ?
C4 C5 P1 107.43(8) . . ?
C4 C5 H5 108.5 . . ?
C6 C5 P1 108.06(7) . . ?
C6 C5 C4 115.63(9) . . ?
C6 C5 H5 108.5 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.74(10) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 C8 115.32(10) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C1 C8 H8A 108.1 . . ?
C1 C8 H8B 108.1 . . ?
C7 C8 C1 116.62(10) . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
N1 C9 H9 108.8 . . ?
N1 C9 C10 109.34(9) . . ?
N1 C9 C11 111.07(10) . . ?
C10 C9 H9 108.8 . . ?
C11 C9 H9 108.8 . . ?
C11 C9 C10 110.09(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 118.53(9) . . ?
C17 C12 P2 121.74(9) . . ?
C17 C12 C13 119.32(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.01(11) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.34(11) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.81(11) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.15(11) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.32(11) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 P2 116.31(9) . . ?
C23 C18 P2 124.39(9) . . ?
C23 C18 C19 119.03(11) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.45(12) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.77(11) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.29(12) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.18(12) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.19(11) . . ?
C22 C23 H23 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C12 C13 65.98(9) . . . . ?
P1 P2 C12 C17 -121.43(9) . . . . ?
P1 P2 C18 C19 -130.12(9) . . . . ?
P1 P2 C18 C23 43.80(10) . . . . ?
P1 N1 C9 C10 -127.37(10) . . . . ?
P1 N1 C9 C11 110.94(11) . . . . ?
P1 C1 C2 C3 -55.73(12) . . . . ?
P1 C1 C8 C7 58.49(12) . . . . ?
P1 C5 C6 C7 -58.41(12) . . . . ?
P2 P1 N1 C9 -77.61(10) . . . . ?
P2 P1 C1 C2 -47.85(8) . . . . ?
P2 P1 C1 C8 -172.75(7) . . . . ?
P2 P1 C5 C4 49.60(8) . . . . ?
P2 P1 C5 C6 175.00(7) . . . . ?
P2 C12 C13 C14 174.92(9) . . . . ?
P2 C12 C17 C16 -173.09(9) . . . . ?
P2 C18 C19 C20 172.62(10) . . . . ?
P2 C18 C23 C22 -170.71(9) . . . . ?
N1 P1 P2 C12 37.18(6) . . . . ?
N1 P1 P2 C18 -70.00(6) . . . . ?
N1 P1 C1 C2 177.78(8) . . . . ?
N1 P1 C1 C8 52.88(9) . . . . ?
N1 P1 C5 C4 179.91(7) . . . . ?
N1 P1 C5 C6 -54.68(9) . . . . ?
C1 P1 P2 C12 -92.79(5) . . . . ?
C1 P1 P2 C18 160.03(5) . . . . ?
C1 P1 N1 C9 50.92(11) . . . . ?
C1 P1 C5 C4 -63.08(8) . . . . ?
C1 P1 C5 C6 62.33(9) . . . . ?
C1 C2 C3 C4 42.68(16) . . . . ?
C2 C1 C8 C7 -61.80(14) . . . . ?
C2 C3 C4 C5 -43.11(16) . . . . ?
C3 C4 C5 P1 56.18(12) . . . . ?
C3 C4 C5 C6 -64.57(14) . . . . ?
C4 C5 C6 C7 61.99(13) . . . . ?
C5 P1 P2 C12 160.69(5) . . . . ?
C5 P1 P2 C18 53.52(5) . . . . ?
C5 P1 N1 C9 160.01(9) . . . . ?
C5 P1 C1 C2 63.11(9) . . . . ?
C5 P1 C1 C8 -61.79(8) . . . . ?
C5 C6 C7 C8 48.37(15) . . . . ?
C6 C7 C8 C1 -48.81(15) . . . . ?
C8 C1 C2 C3 64.23(14) . . . . ?
C12 P2 C18 C19 127.05(9) . . . . ?
C12 P2 C18 C23 -59.02(11) . . . . ?
C12 C13 C14 C15 -1.83(18) . . . . ?
C13 C12 C17 C16 -0.55(17) . . . . ?
C13 C14 C15 C16 -0.09(18) . . . . ?
C14 C15 C16 C17 1.69(18) . . . . ?
C15 C16 C17 C12 -1.36(18) . . . . ?
C17 C12 C13 C14 2.14(17) . . . . ?
C18 P2 C12 C13 166.57(9) . . . . ?
C18 P2 C12 C17 -20.84(11) . . . . ?
C18 C19 C20 C21 -0.94(19) . . . . ?
C19 C18 C23 C22 3.07(17) . . . . ?
C19 C20 C21 C22 2.15(19) . . . . ?
C20 C21 C22 C23 -0.74(19) . . . . ?
C21 C22 C23 C18 -1.90(18) . . . . ?
C23 C18 C19 C20 -1.65(18) . . . . ?
####################################################################### 
# 
# 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_jj68
_database_code_depnum_ccdc_archive 'CCDC 1433214'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H27 Cr N O4 P2'
_chemical_formula_sum            'C25 H27 Cr N O4 P2'
_chemical_formula_weight         519.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5207(3)
_cell_length_b                   13.1975(5)
_cell_length_c                   16.7912(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.502(2)
_cell_angle_gamma                90
_cell_volume                     2447.85(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.91
_cell_measurement_theta_min      27.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.855715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  
;
Bruker-Nonius APEX II CCD camera on κ-goniostat 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker-Nonius FR591 rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3732
_reflns_number_total             5589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+22.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.04) H3(0.056) H4(0.039) H5(0.037) H6(0.028) H8(0.03)
 H9(0.034) H10(0.035) H11(0.03) H12(0.029) H13A(0.042) H13B(0.042) H13C(0.042)
 H14A(0.041) H14B(0.041) H15A(0.035) H15B(0.035) H16(0.034) H17(0.025)
 H18A(0.052) H18B(0.052) H19A(0.04) H19B(0.04) H20A(0.051) H20B(0.051)
 H25A(0.047) H25B(0.047)
 Fixed X: H2(0.7526) H3(0.618) H4(0.4114) H5(0.3415) H6(0.4765) H8(0.7395)
 H9(0.637) H10(0.4927) H11(0.4586) H12(0.5625) H13A(0.8537) H13B(0.8921)
 H13C(0.7555) H14A(1.2694) H14B(1.1935) H15A(1.0595) H15B(1.1856) H16(1.0292)
 H17(1.0428) H18A(1.1386) H18B(1.2284) H19A(1.2443) H19B(1.1518) H20A(1.3034)
 H20B(1.3107) H25A(1.1787) H25B(1.0551)
 Fixed Y: H2(0.1066) H3(0.016) H4(0.0295) H5(0.143) H6(0.2414) H8(0.4659)
 H9(0.6092) H10(0.5984) H11(0.4461) H12(0.3036) H13A(0.2698) H13B(0.3785)
 H13C(0.3464) H14A(0.3093) H14B(0.3572) H15A(0.4267) H15B(0.4481) H16(0.1068)
 H17(0.4001) H18A(0.0906) H18B(0.0827) H19A(0.3569) H19B(0.2833) H20A(0.1821)
 H20B(0.2367) H25A(0.1758) H25B(0.2323)
 Fixed Z: H2(-0.0294) H3(-0.1301) H4(-0.1487) H5(-0.0688) H6(0.0304)
 H8(0.0454) H9(0.0649) H10(0.136) H11(0.1934) H12(0.1746) H13A(-0.0676) H13B(-
 0.0321) H13C(-0.0563) H14A(0.08) H14B(-0.0038) H15A(0.0542) H15B(0.1175)
 H16(0.0598) H17(0.1865) H18A(0.1983) H18B(0.1441) H19A(0.2585) H19B(0.2806)
 H20A(0.267) H20B(0.1859) H25A(0.0042) H25B(-0.0283)
;
_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
Cr1 Cr 0.86210(8) 0.17583(7) 0.21091(6) 0.0164(2) Uani 1 1 d . . . . .
P1 P 0.74012(12) 0.25346(12) 0.09298(9) 0.0154(3) Uani 1 1 d . . . . .
P2 P 0.97628(13) 0.24422(12) 0.12822(9) 0.0163(3) Uani 1 1 d . . . . .
O1 O 0.6577(4) 0.1081(4) 0.2761(3) 0.0353(12) Uani 1 1 d . . . . .
O2 O 1.0583(4) 0.0898(4) 0.3545(3) 0.0357(12) Uani 1 1 d . . . . .
O3 O 0.8573(4) -0.0243(4) 0.1218(3) 0.0367(12) Uani 1 1 d . . . . .
O4 O 0.8783(4) 0.3713(4) 0.3090(3) 0.0338(11) Uani 1 1 d . . . . .
N1 N 0.8533(4) 0.2853(4) 0.0510(3) 0.0191(11) Uani 1 1 d . . . . .
C1 C 0.6300(5) 0.1851(4) 0.0101(3) 0.0181(12) Uani 1 1 d . . . . .
C2 C 0.6699(6) 0.1157(5) -0.0377(4) 0.0333(16) Uani 1 1 d . . . . .
H2 H 0.7526 0.1066 -0.0294 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5893(6) 0.0603(6) -0.0970(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.6180 0.0160 -0.1301 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4654(6) 0.0688(5) -0.1091(4) 0.0328(16) Uani 1 1 d . . . . .
H4 H 0.4114 0.0295 -0.1487 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4243(6) 0.1364(5) -0.0613(4) 0.0309(15) Uani 1 1 d . . . . .
H5 H 0.3415 0.1430 -0.0688 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5053(5) 0.1955(5) -0.0015(4) 0.0236(13) Uani 1 1 d . . . . .
H6 H 0.4765 0.2414 0.0304 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6601(5) 0.3683(5) 0.1055(3) 0.0187(12) Uani 1 1 d . . . . .
C8 C 0.6821(5) 0.4613(5) 0.0746(4) 0.0254(14) Uani 1 1 d . . . . .
H8 H 0.7395 0.4659 0.0454 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6210(6) 0.5473(5) 0.0861(4) 0.0280(14) Uani 1 1 d . . . . .
H9 H 0.6370 0.6092 0.0649 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5359(6) 0.5410(5) 0.1294(4) 0.0289(15) Uani 1 1 d . . . . .
H10 H 0.4927 0.5984 0.1360 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5145(5) 0.4499(5) 0.1631(4) 0.0248(14) Uani 1 1 d . . . . .
H11 H 0.4586 0.4461 0.1934 0.030 Uiso 1 1 calc R . . . .
C12 C 0.5765(5) 0.3647(5) 0.1514(4) 0.0244(14) Uani 1 1 d . . . . .
H12 H 0.5625 0.3036 0.1746 0.029 Uiso 1 1 calc R . . . .
C13 C 0.8373(5) 0.3233(6) -0.0336(4) 0.0277(14) Uani 1 1 d . . . . .
H13A H 0.8537 0.2698 -0.0676 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.8921 0.3785 -0.0321 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.7555 0.3464 -0.0563 0.042 Uiso 1 1 calc GR . . . .
C14 C 1.1876(6) 0.3229(6) 0.0460(4) 0.0342(16) Uani 1 1 d . . . . .
H14A H 1.2694 0.3093 0.0800 0.041 Uiso 1 1 calc R . . . .
H14B H 1.1935 0.3572 -0.0038 0.041 Uiso 1 1 calc R . . . .
C15 C 1.1282(6) 0.3949(5) 0.0935(4) 0.0291(15) Uani 1 1 d . . . . .
H15A H 1.0595 0.4267 0.0542 0.035 Uiso 1 1 calc R . . . .
H15B H 1.1856 0.4481 0.1175 0.035 Uiso 1 1 calc R . . . .
C16 C 1.0755(6) 0.1661(5) 0.0863(4) 0.0282(14) Uani 1 1 d . . . . .
H16 H 1.0292 0.1068 0.0598 0.034 Uiso 1 1 calc R . . . .
C17 C 1.0837(5) 0.3470(5) 0.1638(4) 0.0212(13) Uani 1 1 d . . . . .
H17 H 1.0428 0.4001 0.1865 0.025 Uiso 1 1 calc R . . . .
C18 C 1.1762(6) 0.1288(6) 0.1629(5) 0.043(2) Uani 1 1 d . . . . .
H18A H 1.1386 0.0906 0.1983 0.052 Uiso 1 1 calc R . . . .
H18B H 1.2284 0.0827 0.1441 0.052 Uiso 1 1 calc R . . . .
C19 C 1.1864(6) 0.3033(5) 0.2367(4) 0.0336(16) Uani 1 1 d . . . . .
H19A H 1.2443 0.3569 0.2585 0.040 Uiso 1 1 calc R . . . .
H19B H 1.1518 0.2833 0.2806 0.040 Uiso 1 1 calc R . . . .
C20 C 1.2552(6) 0.2122(6) 0.2155(5) 0.043(2) Uani 1 1 d . . . . .
H20A H 1.3034 0.1821 0.2670 0.051 Uiso 1 1 calc R . . . .
H20B H 1.3107 0.2367 0.1859 0.051 Uiso 1 1 calc R . . . .
C21 C 0.8580(5) 0.0524(5) 0.1544(4) 0.0228(13) Uani 1 1 d . . . . .
C22 C 0.8721(5) 0.2990(5) 0.2704(4) 0.0226(13) Uani 1 1 d . . . . .
C23 C 0.9845(5) 0.1233(5) 0.2986(4) 0.0236(13) Uani 1 1 d . . . . .
C24 C 0.7364(5) 0.1346(5) 0.2513(3) 0.0209(13) Uani 1 1 d . . . . .
C25 C 1.1231(6) 0.2209(6) 0.0204(4) 0.0388(18) Uani 1 1 d . . . . .
H25A H 1.1787 0.1758 0.0042 0.047 Uiso 1 1 calc R . . . .
H25B H 1.0551 0.2323 -0.0283 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
Cr1 P1 2.3162(17) . ?
Cr1 P2 2.3474(17) . ?
Cr1 C21 1.878(6) . ?
Cr1 C22 1.894(7) . ?
Cr1 C23 1.859(6) . ?
Cr1 C24 1.847(6) . ?
P1 N1 1.701(5) . ?
P1 C1 1.832(6) . ?
P1 C7 1.817(6) . ?
P2 N1 1.714(5) . ?
P2 C16 1.823(6) . ?
P2 C17 1.819(6) . ?
O1 C24 1.153(7) . ?
O2 C23 1.160(7) . ?
O3 C21 1.151(7) . ?
O4 C22 1.144(7) . ?
N1 C13 1.468(7) . ?
C1 C2 1.381(9) . ?
C1 C6 1.400(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(9) . ?
C7 C12 1.394(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(9) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(9) . ?
C14 C25 1.539(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.549(8) . ?
C16 H16 0.9800 . ?
C16 C18 1.547(10) . ?
C16 C25 1.547(9) . ?
C17 H17 0.9800 . ?
C17 C19 1.552(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.537(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.537(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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 Cr1 P2 68.29(6) . . ?
C21 Cr1 P1 91.69(19) . . ?
C21 Cr1 P2 88.43(19) . . ?
C21 Cr1 C22 177.9(3) . . ?
C22 Cr1 P1 90.12(19) . . ?
C22 Cr1 P2 91.23(18) . . ?
C23 Cr1 P1 168.94(19) . . ?
C23 Cr1 P2 100.70(19) . . ?
C23 Cr1 C21 89.0(3) . . ?
C23 Cr1 C22 89.1(3) . . ?
C24 Cr1 P1 95.49(19) . . ?
C24 Cr1 P2 163.75(19) . . ?
C24 Cr1 C21 91.2(3) . . ?
C24 Cr1 C22 89.8(3) . . ?
C24 Cr1 C23 95.5(3) . . ?
N1 P1 Cr1 96.49(17) . . ?
N1 P1 C1 104.7(2) . . ?
N1 P1 C7 108.4(3) . . ?
C1 P1 Cr1 123.5(2) . . ?
C7 P1 Cr1 118.36(19) . . ?
C7 P1 C1 103.5(3) . . ?
N1 P2 Cr1 95.01(17) . . ?
N1 P2 C16 111.2(3) . . ?
N1 P2 C17 110.6(3) . . ?
C16 P2 Cr1 121.9(2) . . ?
C17 P2 Cr1 122.4(2) . . ?
C17 P2 C16 96.1(3) . . ?
P1 N1 P2 100.1(3) . . ?
C13 N1 P1 125.8(4) . . ?
C13 N1 P2 133.6(4) . . ?
C2 C1 P1 119.7(4) . . ?
C2 C1 C6 118.9(5) . . ?
C6 C1 P1 121.3(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 122.9(4) . . ?
C8 C7 C12 117.8(6) . . ?
C12 C7 P1 119.2(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.3(6) . . ?
C11 C12 H12 119.4 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C15 C14 C25 116.0(5) . . ?
C25 C14 H14A 108.3 . . ?
C25 C14 H14B 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C17 116.1(6) . . ?
H15A C15 H15B 107.4 . . ?
C17 C15 H15A 108.3 . . ?
C17 C15 H15B 108.3 . . ?
P2 C16 H16 107.9 . . ?
C18 C16 P2 105.3(5) . . ?
C18 C16 H16 107.9 . . ?
C18 C16 C25 114.2(6) . . ?
C25 C16 P2 113.5(5) . . ?
C25 C16 H16 107.9 . . ?
P2 C17 H17 107.7 . . ?
C15 C17 P2 113.3(4) . . ?
C15 C17 H17 107.7 . . ?
C15 C17 C19 114.2(5) . . ?
C19 C17 P2 106.1(4) . . ?
C19 C17 H17 107.7 . . ?
C16 C18 H18A 108.4 . . ?
C16 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C18 C16 115.6(6) . . ?
C20 C18 H18A 108.4 . . ?
C20 C18 H18B 108.4 . . ?
C17 C19 H19A 108.3 . . ?
C17 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C17 115.9(6) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C20 H20A 108.4 . . ?
C18 C20 H20B 108.4 . . ?
C19 C20 C18 115.7(5) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
O3 C21 Cr1 178.1(6) . . ?
O4 C22 Cr1 177.4(5) . . ?
O2 C23 Cr1 178.0(6) . . ?
O1 C24 Cr1 179.4(6) . . ?
C14 C25 C16 116.8(6) . . ?
C14 C25 H25A 108.1 . . ?
C14 C25 H25B 108.1 . . ?
C16 C25 H25A 108.1 . . ?
C16 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?

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
Cr1 P1 N1 P2 -3.3(2) . . . . ?
Cr1 P1 N1 C13 169.0(5) . . . . ?
Cr1 P1 C1 C2 -66.3(6) . . . . ?
Cr1 P1 C1 C6 108.4(5) . . . . ?
Cr1 P1 C7 C8 115.9(5) . . . . ?
Cr1 P1 C7 C12 -60.9(5) . . . . ?
Cr1 P2 N1 P1 3.3(2) . . . . ?
Cr1 P2 N1 C13 -168.1(6) . . . . ?
Cr1 P2 C16 C18 -65.5(5) . . . . ?
Cr1 P2 C16 C25 168.9(4) . . . . ?
Cr1 P2 C17 C15 -167.8(3) . . . . ?
Cr1 P2 C17 C19 66.2(5) . . . . ?
P1 C1 C2 C3 176.8(6) . . . . ?
P1 C1 C6 C5 -175.2(5) . . . . ?
P1 C7 C8 C9 -179.1(5) . . . . ?
P1 C7 C12 C11 179.5(5) . . . . ?
P2 C16 C18 C20 -62.2(7) . . . . ?
P2 C16 C25 C14 54.4(7) . . . . ?
P2 C17 C19 C20 59.9(6) . . . . ?
N1 P1 C1 C2 42.0(6) . . . . ?
N1 P1 C1 C6 -143.3(5) . . . . ?
N1 P1 C7 C8 7.6(6) . . . . ?
N1 P1 C7 C12 -169.3(5) . . . . ?
N1 P2 C16 C18 -176.1(4) . . . . ?
N1 P2 C16 C25 58.3(5) . . . . ?
N1 P2 C17 C15 -57.4(5) . . . . ?
N1 P2 C17 C19 176.6(4) . . . . ?
C1 P1 N1 P2 -130.6(3) . . . . ?
C1 P1 N1 C13 41.8(6) . . . . ?
C1 P1 C7 C8 -103.2(5) . . . . ?
C1 P1 C7 C12 79.9(5) . . . . ?
C1 C2 C3 C4 -2.6(13) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C6 C1 C2 C3 2.0(11) . . . . ?
C7 P1 N1 P2 119.5(3) . . . . ?
C7 P1 N1 C13 -68.2(6) . . . . ?
C7 P1 C1 C2 155.5(5) . . . . ?
C7 P1 C1 C6 -29.8(6) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C8 C7 C12 C11 2.5(9) . . . . ?
C8 C9 C10 C11 1.9(10) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C12 C7 C8 C9 -2.2(9) . . . . ?
C14 C15 C17 P2 -57.2(7) . . . . ?
C14 C15 C17 C19 64.4(7) . . . . ?
C15 C14 C25 C16 -43.3(9) . . . . ?
C15 C17 C19 C20 -65.6(7) . . . . ?
C16 P2 N1 P1 130.4(3) . . . . ?
C16 P2 N1 C13 -41.0(7) . . . . ?
C16 P2 C17 C15 58.0(5) . . . . ?
C16 P2 C17 C19 -68.1(5) . . . . ?
C16 C18 C20 C19 46.8(9) . . . . ?
C17 P2 N1 P1 -124.1(3) . . . . ?
C17 P2 N1 C13 64.5(6) . . . . ?
C17 P2 C16 C18 69.0(5) . . . . ?
C17 P2 C16 C25 -56.6(5) . . . . ?
C17 C19 C20 C18 -45.4(8) . . . . ?
C18 C16 C25 C14 -66.3(8) . . . . ?
C25 C14 C15 C17 44.5(8) . . . . ?
C25 C16 C18 C20 63.0(8) . . . . ?
####################################################################### 
# 
# 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_jj82
_database_code_depnum_ccdc_archive 'CCDC 1433215'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H31 Cr N O4 P2'
_chemical_formula_sum            'C27 H31 Cr N O4 P2'
_chemical_formula_weight         547.47
_chemical_absolute_configuration ukn
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.05490(10)
_cell_length_b                   10.8831(2)
_cell_length_c                   23.6863(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2591.96(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30546
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      3.188
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0918 before and 0.0806 after correction. The Ratio of minimum to maximum transmission is 0.6707. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 9.091
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5301
_reflns_number_total             5929
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 2125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.041
_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)+(0.0325P)²+0.5084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.027) H4(0.03) H5(0.029) H6(0.023) H8(0.026) H9(0.035)
 H10(0.033) H11(0.026) H13A(0.034) H13B(0.034) H13C(0.034) H14A(0.034)
 H14B(0.034) H15A(0.026) H15B(0.026) H16(0.021) H17(0.02) H18A(0.026)
 H18B(0.026) H19A(0.027) H19B(0.027) H20A(0.03) H20B(0.03) H25A(0.027)
 H25B(0.027) H26A(0.034) H26B(0.034) H26C(0.034) H27A(0.038) H27B(0.038)
 H27C(0.038)
 Fixed X: H3(0.7168) H4(0.6319) H5(0.4075) H6(0.2719) H8(0.365) H9(0.4019)
 H10(0.374) H11(0.3116) H13A(0.4616) H13B(0.5241) H13C(0.4943) H14A(0.3429)
 H14B(0.1849) H15A(0.2253) H15B(0.3339) H16(0.194) H17(0.1426) H18A(0.0135)
 H18B(-0.0323) H19A(-0.0643) H19B(-0.0252) H20A(-0.1328) H20B(-0.0008)
 H25A(0.3584) H25B(0.2504) H26A(0.5744) H26B(0.5879) H26C(0.7057) H27A(0.1809)
 H27B(0.256) H27C(0.3344)
 Fixed Y: H3(1.1654) H4(1.2671) H5(1.2467) H6(1.1186) H8(0.7889) H9(0.7951)
 H10(0.9796) H11(1.1555) H13A(0.6951) H13B(0.8273) H13C(0.734) H14A(0.4112)
 H14B(0.4044) H15A(0.4684) H15B(0.5663) H16(0.7043) H17(0.6691) H18A(0.5656)
 H18B(0.6897) H19A(0.6578) H19B(0.5222) H20A(0.536) H20B(0.4547) H25A(0.5759)
 H25B(0.4906) H26A(1.0686) H26B(0.9379) H26C(1.0364) H27A(1.1882) H27B(1.2653)
 H27C(1.2232)
 Fixed Z: H3(0.405) H4(0.4823) H5(0.5071) H6(0.4535) H8(0.2777) H9(0.1803)
 H10(0.1311) H11(0.1793) H13A(0.4163) H13B(0.4033) H13C(0.3526) H14A(0.3987)
 H14B(0.4041) H15A(0.3139) H15B(0.3338) H16(0.4894) H17(0.3041) H18A(0.4976)
 H18B(0.4674) H19A(0.3455) H19B(0.326) H20A(0.4176) H20B(0.4161) H25A(0.4566)
 H25B(0.4865) H26A(0.2947) H26B(0.3252) H26C(0.3299) H27A(0.3068) H27B(0.2589)
 H27C(0.3144)
;
_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
Cr1 Cr 0.06232(4) 0.94209(4) 0.38926(2) 0.01298(12) Uani 1 1 d . . . . .
P1 P 0.28874(7) 0.96071(7) 0.36330(3) 0.01217(16) Uani 1 1 d . . . . .
P2 P 0.17399(7) 0.75287(6) 0.39345(3) 0.01248(16) Uani 1 1 d . . . . .
O1 O -0.2136(2) 0.8458(2) 0.41181(9) 0.0264(5) Uani 1 1 d . . . . .
O2 O -0.0202(2) 1.2087(2) 0.38419(11) 0.0321(6) Uani 1 1 d . . . . .
O3 O 0.1116(2) 0.9565(2) 0.51551(9) 0.0260(5) Uani 1 1 d . . . . .
O4 O -0.0189(2) 0.9045(2) 0.26701(10) 0.0347(6) Uani 1 1 d . . . . .
N1 N 0.3289(2) 0.8152(2) 0.38364(10) 0.0132(5) Uani 1 1 d . . . . .
C1 C 0.4123(3) 1.0619(2) 0.39642(12) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.5462(3) 1.0778(3) 0.38023(13) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.6256(3) 1.1551(3) 0.41430(14) 0.0226(7) Uani 1 1 d . . . . .
H3 H 0.7168 1.1654 0.4050 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5752(3) 1.2160(3) 0.46047(14) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.6319 1.2671 0.4823 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4426(3) 1.2037(3) 0.47554(14) 0.0241(7) Uani 1 1 d . . . . .
H5 H 0.4075 1.2467 0.5071 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3630(3) 1.1274(3) 0.44351(13) 0.0194(7) Uani 1 1 d . . . . .
H6 H 0.2719 1.1186 0.4535 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3218(3) 0.9705(3) 0.28741(12) 0.0142(6) Uani 1 1 d . . . . .
C8 C 0.3559(3) 0.8644(3) 0.25798(14) 0.0220(7) Uani 1 1 d . . . . .
H8 H 0.3650 0.7889 0.2777 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3766(4) 0.8677(3) 0.19989(14) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.4019 0.7951 0.1803 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3603(3) 0.9768(3) 0.17073(14) 0.0274(8) Uani 1 1 d . . . . .
H10 H 0.3740 0.9796 0.1311 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3242(3) 1.0813(3) 0.19970(13) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.3116 1.1555 0.1793 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3053(3) 1.0818(3) 0.25809(13) 0.0167(6) Uani 1 1 d . . . . .
C13 C 0.4635(3) 0.7636(3) 0.38946(15) 0.0230(7) Uani 1 1 d . . . . .
H13A H 0.4616 0.6951 0.4163 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.5241 0.8273 0.4033 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.4943 0.7340 0.3526 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.2609(3) 0.4615(3) 0.40006(14) 0.0280(8) Uani 1 1 d . . . . .
H14A H 0.3429 0.4112 0.3987 0.034 Uiso 1 1 calc R . . . .
H14B H 0.1849 0.4044 0.4041 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2469(3) 0.5293(3) 0.34353(13) 0.0214(7) Uani 1 1 d . . . . .
H15A H 0.2253 0.4684 0.3139 0.026 Uiso 1 1 calc R . . . .
H15B H 0.3339 0.5663 0.3338 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1694(3) 0.6533(3) 0.45587(13) 0.0174(6) Uani 1 1 d . . . . .
H16 H 0.1940 0.7043 0.4894 0.021 Uiso 1 1 calc R . . . .
C17 C 0.1405(3) 0.6310(3) 0.34249(13) 0.0165(6) Uani 1 1 d . . . . .
H17 H 0.1426 0.6691 0.3041 0.020 Uiso 1 1 calc R . . . .
C18 C 0.0222(3) 0.6147(3) 0.46260(13) 0.0213(7) Uani 1 1 d . . . . .
H18A H 0.0135 0.5656 0.4976 0.026 Uiso 1 1 calc R . . . .
H18B H -0.0323 0.6897 0.4674 0.026 Uiso 1 1 calc R . . . .
C19 C -0.0039(3) 0.5880(3) 0.35342(14) 0.0222(7) Uani 1 1 d . . . . .
H19A H -0.0643 0.6578 0.3455 0.027 Uiso 1 1 calc R . . . .
H19B H -0.0252 0.5222 0.3260 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0350(3) 0.5398(3) 0.41321(13) 0.0249(7) Uani 1 1 d . . . . .
H20A H -0.1328 0.5360 0.4176 0.030 Uiso 1 1 calc R . . . .
H20B H -0.0008 0.4547 0.4161 0.030 Uiso 1 1 calc R . . . .
C21 C 0.0957(3) 0.9533(3) 0.46739(13) 0.0182(6) Uani 1 1 d . . . . .
C22 C 0.0163(3) 0.9197(3) 0.31254(14) 0.0198(7) Uani 1 1 d . . . . .
C23 C 0.0114(3) 1.1068(3) 0.38620(15) 0.0206(7) Uani 1 1 d . . . . .
C24 C -0.1067(3) 0.8837(3) 0.40466(13) 0.0187(7) Uani 1 1 d . . . . .
C25 C 0.2668(3) 0.5433(3) 0.45312(13) 0.0229(7) Uani 1 1 d . . . . .
H25A H 0.3584 0.5759 0.4566 0.027 Uiso 1 1 calc R . . . .
H25B H 0.2504 0.4906 0.4865 0.027 Uiso 1 1 calc R . . . .
C26 C 0.6090(3) 1.0257(3) 0.32797(13) 0.0229(7) Uani 1 1 d . . . . .
H26A H 0.5744 1.0686 0.2947 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.5879 0.9379 0.3252 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.7057 1.0364 0.3299 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.2656(3) 1.2000(3) 0.28710(14) 0.0253(8) Uani 1 1 d . . . . .
H27A H 0.1809 1.1882 0.3068 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.2560 1.2653 0.2589 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.3344 1.2232 0.3144 0.038 Uiso 1 1 calc GR . . . .


_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
Cr1 P1 2.3669(8) . ?
Cr1 P2 2.3477(8) . ?
Cr1 C21 1.885(3) . ?
Cr1 C22 1.891(3) . ?
Cr1 C23 1.866(3) . ?
Cr1 C24 1.851(3) . ?
P1 P2 2.6377(10) . ?
P1 N1 1.703(2) . ?
P1 C1 1.836(3) . ?
P1 C7 1.831(3) . ?
P2 N1 1.715(2) . ?
P2 C16 1.834(3) . ?
P2 C17 1.824(3) . ?
O1 C24 1.163(4) . ?
O2 C23 1.154(4) . ?
O3 C21 1.151(4) . ?
O4 C22 1.147(4) . ?
N1 C13 1.472(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.413(4) . ?
C2 C26 1.501(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C12 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(4) . ?
C12 C27 1.512(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(4) . ?
C14 C25 1.541(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C17 1.540(4) . ?
C16 H16 1.0000 . ?
C16 C18 1.546(4) . ?
C16 C25 1.548(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.548(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C20 1.537(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.542(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cr1 P1 68.04(3) . . ?
C21 Cr1 P1 94.49(9) . . ?
C21 Cr1 P2 85.99(10) . . ?
C21 Cr1 C22 174.57(13) . . ?
C22 Cr1 P1 89.80(9) . . ?
C22 Cr1 P2 92.55(10) . . ?
C23 Cr1 P1 99.88(10) . . ?
C23 Cr1 P2 167.35(10) . . ?
C23 Cr1 C21 91.42(14) . . ?
C23 Cr1 C22 91.11(15) . . ?
C24 Cr1 P1 164.56(10) . . ?
C24 Cr1 P2 97.46(10) . . ?
C24 Cr1 C21 89.55(13) . . ?
C24 Cr1 C22 85.45(13) . . ?
C24 Cr1 C23 94.90(13) . . ?
Cr1 P1 P2 55.64(2) . . ?
N1 P1 Cr1 94.29(8) . . ?
N1 P1 C1 106.04(12) . . ?
N1 P1 C7 106.77(13) . . ?
C1 P1 Cr1 126.23(10) . . ?
C1 P1 P2 133.99(9) . . ?
C7 P1 Cr1 115.77(9) . . ?
C7 P1 P2 113.27(10) . . ?
C7 P1 C1 105.17(13) . . ?
Cr1 P2 P1 56.33(2) . . ?
N1 P2 Cr1 94.67(8) . . ?
N1 P2 C16 111.48(13) . . ?
N1 P2 C17 111.44(13) . . ?
C16 P2 Cr1 122.72(10) . . ?
C16 P2 P1 137.41(10) . . ?
C17 P2 Cr1 121.42(10) . . ?
C17 P2 P1 121.66(10) . . ?
C17 P2 C16 95.69(14) . . ?
P1 N1 P2 101.02(12) . . ?
C13 N1 P1 126.81(19) . . ?
C13 N1 P2 132.16(19) . . ?
C2 C1 P1 127.1(2) . . ?
C2 C1 C6 119.2(3) . . ?
C6 C1 P1 113.7(2) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 C26 125.4(3) . . ?
C3 C2 C26 117.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 P1 119.2(2) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 P1 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C27 122.7(3) . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C27 119.3(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C15 C14 C25 115.9(2) . . ?
C25 C14 H14A 108.3 . . ?
C25 C14 H14B 108.3 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C17 115.0(3) . . ?
H15A C15 H15B 107.5 . . ?
C17 C15 H15A 108.5 . . ?
C17 C15 H15B 108.5 . . ?
P2 C16 H16 107.8 . . ?
C18 C16 P2 105.5(2) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C25 113.6(3) . . ?
C25 C16 P2 114.0(2) . . ?
C25 C16 H16 107.8 . . ?
P2 C17 H17 107.3 . . ?
C15 C17 P2 112.6(2) . . ?
C15 C17 H17 107.3 . . ?
C15 C17 C19 115.6(2) . . ?
C19 C17 P2 106.4(2) . . ?
C19 C17 H17 107.3 . . ?
C16 C18 H18A 108.5 . . ?
C16 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C18 C16 115.0(3) . . ?
C20 C18 H18A 108.5 . . ?
C20 C18 H18B 108.5 . . ?
C17 C19 H19A 108.2 . . ?
C17 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C17 116.5(3) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C18 C20 C19 116.3(3) . . ?
C18 C20 H20A 108.2 . . ?
C18 C20 H20B 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
O3 C21 Cr1 177.0(3) . . ?
O4 C22 Cr1 176.0(3) . . ?
O2 C23 Cr1 179.9(4) . . ?
O1 C24 Cr1 176.9(3) . . ?
C14 C25 C16 117.2(2) . . ?
C14 C25 H25A 108.0 . . ?
C14 C25 H25B 108.0 . . ?
C16 C25 H25A 108.0 . . ?
C16 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C2 C26 H26A 109.5 . . ?
C2 C26 H26B 109.5 . . ?
C2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 P1 N1 P2 12.12(11) . . . . ?
Cr1 P1 N1 C13 -168.6(2) . . . . ?
Cr1 P1 C1 C2 -177.4(2) . . . . ?
Cr1 P1 C1 C6 3.6(3) . . . . ?
Cr1 P1 C7 C8 -96.1(2) . . . . ?
Cr1 P1 C7 C12 79.9(2) . . . . ?
Cr1 P2 N1 P1 -12.23(11) . . . . ?
Cr1 P2 N1 C13 168.5(3) . . . . ?
Cr1 P2 C16 C18 63.6(2) . . . . ?
Cr1 P2 C16 C25 -171.01(17) . . . . ?
Cr1 P2 C17 C15 165.71(17) . . . . ?
Cr1 P2 C17 C19 -66.7(2) . . . . ?
P1 P2 N1 C13 -179.2(4) . . . . ?
P1 P2 C16 C18 137.68(17) . . . . ?
P1 P2 C16 C25 -97.0(2) . . . . ?
P1 P2 C17 C15 98.5(2) . . . . ?
P1 P2 C17 C19 -133.97(17) . . . . ?
P1 C1 C2 C3 -176.1(2) . . . . ?
P1 C1 C2 C26 7.9(4) . . . . ?
P1 C1 C6 C5 177.0(2) . . . . ?
P1 C7 C8 C9 177.5(3) . . . . ?
P1 C7 C12 C11 -176.1(2) . . . . ?
P1 C7 C12 C27 2.7(4) . . . . ?
P2 P1 N1 C13 179.3(3) . . . . ?
P2 P1 C1 C2 108.0(3) . . . . ?
P2 P1 C1 C6 -71.0(2) . . . . ?
P2 P1 C7 C8 -34.4(3) . . . . ?
P2 P1 C7 C12 141.6(2) . . . . ?
P2 C16 C18 C20 62.4(3) . . . . ?
P2 C16 C25 C14 -52.0(3) . . . . ?
P2 C17 C19 C20 -58.5(3) . . . . ?
N1 P1 C1 C2 74.7(3) . . . . ?
N1 P1 C1 C6 -104.3(2) . . . . ?
N1 P1 C7 C8 7.3(3) . . . . ?
N1 P1 C7 C12 -176.6(2) . . . . ?
N1 P2 C16 C18 174.54(19) . . . . ?
N1 P2 C16 C25 -60.1(2) . . . . ?
N1 P2 C17 C15 55.7(2) . . . . ?
N1 P2 C17 C19 -176.74(19) . . . . ?
C1 P1 N1 P2 141.79(13) . . . . ?
C1 P1 N1 C13 -38.9(3) . . . . ?
C1 P1 C7 C8 119.7(2) . . . . ?
C1 P1 C7 C12 -64.3(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
C6 C1 C2 C26 -173.1(3) . . . . ?
C7 P1 N1 P2 -106.44(14) . . . . ?
C7 P1 N1 C13 72.9(3) . . . . ?
C7 P1 C1 C2 -38.2(3) . . . . ?
C7 P1 C1 C6 142.8(2) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C7 C12 C27 178.7(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C10 C11 C12 C27 180.0(3) . . . . ?
C12 C7 C8 C9 1.4(5) . . . . ?
C14 C15 C17 P2 60.9(3) . . . . ?
C14 C15 C17 C19 -61.6(4) . . . . ?
C15 C14 C25 C16 42.2(4) . . . . ?
C15 C17 C19 C20 67.3(4) . . . . ?
C16 P2 N1 P1 -140.17(13) . . . . ?
C16 P2 N1 C13 40.6(3) . . . . ?
C16 P2 C17 C15 -60.1(2) . . . . ?
C16 P2 C17 C19 67.5(2) . . . . ?
C16 C18 C20 C19 -45.6(4) . . . . ?
C17 P2 N1 P1 114.22(14) . . . . ?
C17 P2 N1 C13 -65.0(3) . . . . ?
C17 P2 C16 C18 -69.7(2) . . . . ?
C17 P2 C16 C25 55.6(2) . . . . ?
C17 C19 C20 C18 43.6(4) . . . . ?
C18 C16 C25 C14 69.0(4) . . . . ?
C25 C14 C15 C17 -46.5(4) . . . . ?
C25 C16 C18 C20 -63.2(4) . . . . ?
C26 C2 C3 C4 174.5(3) . . . . ?

