#------------------------------------------------------------------------------
#$Date: 2022-03-06 01:54:17 +0200 (Sun, 06 Mar 2022) $
#$Revision: 273465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709672
loop_
_publ_author_name
'Radhakrishna, Latchupatula'
'Kote, Basvaraj S.'
'Kunchur, Harish S.'
'Pandey, Madhusudan Kumar'
'Mondal, Dipanjan'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 1,2,3-Triazole based ligands with phosphine and pyridine functionalities:
 Synthesis, PdII, PtII chemistry and catalytic studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00112H
_journal_year                    2022
_chemical_formula_moiety         'C38 H30 Cl4 N4 P2 Pt'
_chemical_formula_sum            'C38 H30 Cl4 N4 P2 Pt'
_chemical_formula_weight         941.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.659(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9893(2)
_cell_length_b                   19.7815(4)
_cell_length_c                   17.1355(4)
_cell_measurement_reflns_used    13850
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2480
_cell_measurement_theta_min      2.3730
_cell_volume                     3660.72(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  360
  2  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00  36.00  176
  3  ω    -40.00 -19.00   0.50    8.00    --  -20.00 -72.00 108.00   42
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.157
_diffrn_reflns_theta_min         2.149
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.123
_refine_diff_density_max         2.454
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0330
_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)+(0.0355P)²+6.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8400
_reflns_number_total             10604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00112h2.cif
_cod_data_source_block           compound-14
_cod_original_cell_volume        3660.71(14)
_cod_database_code               7709672
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C12-C11 \\sim C12-C11A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C12-C10 \\sim C12-C10A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C38-Cl4 \\sim C38-Cl4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C10A) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C9A)
4. Rigid body (RIGU) restrains
 C9A, C10A, C11A, C11, C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H38C)=Sof(H38D)=Sof(Cl4A)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(Cl4)=FVAR(1)
 Fixed Sof: H12(0.6) H12A(0.4) C11(0.6) H11(0.6) C9(0.6) H9(0.6) C10(0.6)
 H10(0.6) C9A(0.4) H9A(0.4) C10A(0.4) H10A(0.4) C11A(0.4) H11A(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C38(H38C,H38D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C19(H19), C15(H15), C16(H16), C23(H23), C22(H22), C29(H29), C27(H27),
 C21(H21), C25(H25), C31(H31), C28(H28), C3(H3), C4(H4), C17(H17), C30(H30),
 C33(H33), C18(H18), C24(H24), C37(H37), C36(H36), C35(H35), C34(H34), C13(H13),
  C12(H12), C12(H12A), C11(H11), C9(H9), C10(H10), C9A(H9A), C11A(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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'
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 0.09785(2) 0.49923(2) 0.15550(2) 0.01526(4) Uani 1 1 d . . . . .
Cl1 Cl -0.10192(8) 0.53152(5) 0.09474(6) 0.02887(18) Uani 1 1 d . . . . .
P1 P 0.28893(7) 0.45878(4) 0.19858(5) 0.01530(15) Uani 1 1 d . . . . .
P2 P 0.15726(7) 0.60669(4) 0.17319(5) 0.01621(15) Uani 1 1 d . . . . .
Cl2 Cl 0.02236(8) 0.38896(4) 0.16012(6) 0.02940(19) Uani 1 1 d . . . . .
N2 N 0.4569(3) 0.60824(16) 0.34397(17) 0.0255(6) Uani 1 1 d . . . . .
N3 N 0.3790(3) 0.62899(16) 0.38755(17) 0.0288(7) Uani 1 1 d . . . . .
N1 N 0.3920(2) 0.59880(13) 0.26955(16) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.5475(3) 0.60956(15) 0.19614(18) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.6097(3) 0.5864(2) 0.1413(2) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.676939 0.612393 0.129889 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4503(3) 0.44213(19) 0.3448(2) 0.0267(7) Uani 1 1 d . . . . .
H19 H 0.515801 0.448463 0.316328 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2329(3) 0.43769(17) 0.3474(2) 0.0225(7) Uani 1 1 d . . . . .
H15 H 0.149174 0.440464 0.320719 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4540(3) 0.57147(16) 0.21006(18) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.2599(4) 0.4254(2) 0.4285(2) 0.0304(8) Uani 1 1 d . . . . .
H16 H 0.194532 0.419804 0.457206 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3527(4) 0.2578(2) 0.0782(3) 0.0406(11) Uani 1 1 d . . . . .
H23 H 0.366746 0.216686 0.052543 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4017(4) 0.26656(19) 0.1579(3) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.448022 0.231297 0.187182 0.043 Uiso 1 1 calc R . . . .
C2 C 0.4172(3) 0.50986(15) 0.17463(19) 0.0160(6) Uani 1 1 d . . . . .
C29 C 0.3556(4) 0.6953(3) -0.0154(3) 0.0448(12) Uani 1 1 d . . . . .
H29 H 0.397139 0.712801 -0.054965 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3112(3) 0.7003(2) 0.1160(2) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.321405 0.721246 0.166668 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3829(3) 0.32714(18) 0.1952(2) 0.0266(7) Uani 1 1 d . . . . .
H21 H 0.417970 0.333707 0.249605 0.032 Uiso 1 1 calc R . . . .
C7 C 0.2630(3) 0.63332(17) 0.3426(2) 0.0234(7) Uani 1 1 d . . . . .
C25 C 0.2629(4) 0.36855(19) 0.0727(2) 0.0265(7) Uani 1 1 d . . . . .
H25 H 0.214743 0.403288 0.043672 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2211(3) 0.61290(19) 0.0257(2) 0.0255(7) Uani 1 1 d . . . . .
H31 H 0.169321 0.574301 0.014548 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2370(3) 0.64347(16) 0.10031(19) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.3280(3) 0.44592(16) 0.30529(18) 0.0177(6) Uani 1 1 d . . . . .
C28 C 0.3706(4) 0.7267(2) 0.0582(3) 0.0438(11) Uani 1 1 d . . . . .
H28 H 0.421053 0.765814 0.068774 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4840(3) 0.48787(17) 0.1178(2) 0.0225(7) Uani 1 1 d . . . . .
H3 H 0.463233 0.446299 0.090803 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5805(3) 0.5266(2) 0.1006(2) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.625964 0.512285 0.061467 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3806(4) 0.42121(19) 0.4674(2) 0.0320(9) Uani 1 1 d . . . . .
H17 H 0.398383 0.412869 0.522907 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2697(3) 0.61455(15) 0.26527(18) 0.0179(6) Uani 1 1 d . . . . .
C30 C 0.2809(4) 0.6390(2) -0.0318(2) 0.0382(10) Uani 1 1 d . . . . .
H30 H 0.270668 0.618238 -0.082557 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0348(3) 0.66490(17) 0.1861(2) 0.0219(7) Uani 1 1 d . . . . .
C33 C 0.0284(4) 0.72890(19) 0.1528(2) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.088884 0.742930 0.123117 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4770(4) 0.4291(2) 0.4258(2) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.560542 0.425686 0.452629 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3125(3) 0.37825(16) 0.1525(2) 0.0192(6) Uani 1 1 d . . . . .
C24 C 0.2828(4) 0.3091(2) 0.0353(2) 0.0364(9) Uani 1 1 d . . . . .
H24 H 0.249172 0.302925 -0.019413 0.044 Uiso 1 1 calc R . . . .
C37 C -0.0554(4) 0.6448(2) 0.2278(2) 0.0327(9) Uani 1 1 d . . . . .
H37 H -0.053154 0.600546 0.249717 0.039 Uiso 1 1 calc R . . . .
C36 C -0.1492(4) 0.6892(2) 0.2377(3) 0.0419(11) Uani 1 1 d . . . . .
H36 H -0.210460 0.675496 0.266936 0.050 Uiso 1 1 calc R . . . .
C35 C -0.1535(4) 0.7527(3) 0.2054(3) 0.0490(12) Uani 1 1 d . . . . .
H35 H -0.217373 0.783081 0.212614 0.059 Uiso 1 1 calc R . . . .
C34 C -0.0662(5) 0.7724(2) 0.1628(3) 0.0511(12) Uani 1 1 d . . . . .
H34 H -0.070434 0.816233 0.139821 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1565(4) 0.64970(19) 0.3806(2) 0.0315(9) Uani 1 1 d D . . . .
C13 C 0.1119(4) 0.71408(18) 0.3861(2) 0.0267(7) Uani 1 1 d . . . . .
H13 H 0.149250 0.750682 0.363447 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0137(4) 0.7264(2) 0.4240(2) 0.0345(9) Uani 1 1 d D . . . .
H12 H -0.006501 0.771528 0.435789 0.041 Uiso 0.6 1 calc R . P A 1
H12A H -0.032554 0.767166 0.415018 0.041 Uiso 0.4 1 calc R . P B 2
C11 C -0.0566(8) 0.6721(3) 0.4453(5) 0.0395(10) Uani 0.6 1 d D U P C 1
H11 H -0.127098 0.680683 0.468586 0.047 Uiso 0.6 1 calc R . P C 1
C9 C 0.0812(7) 0.5945(4) 0.3982(5) 0.0395(10) Uani 0.6 1 d D U P C 1
H9 H 0.102435 0.549557 0.386570 0.047 Uiso 0.6 1 calc R . P C 1
C10 C -0.0227(7) 0.6062(3) 0.4320(4) 0.0395(10) Uani 0.6 1 d D U P C 1
H10 H -0.069866 0.569349 0.445886 0.047 Uiso 0.6 1 calc R . P C 1
C9A C 0.1362(11) 0.6027(5) 0.4393(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H9A H 0.185609 0.563148 0.449813 0.047 Uiso 0.4 1 calc R . P C 2
C10A C 0.0419(11) 0.6162(5) 0.4808(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H10A H -0.012(10) 0.570(7) 0.503(6) 0.047 Uiso 0.4 1 d R . P D 2
C11A C -0.0146(12) 0.6788(5) 0.4743(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H11A H -0.074889 0.688689 0.505893 0.047 Uiso 0.4 1 calc R . P C 2
Cl3 Cl 0.70330(14) 0.36391(9) 0.25024(9) 0.0686(4) Uani 1 1 d . . . . .
C38 C 0.8144(6) 0.4279(5) 0.2849(4) 0.132(4) Uani 1 1 d D U . . .
H38A H 0.873403 0.409126 0.330455 0.159 Uiso 0.626(4) 1 calc R . P E 1
H38B H 0.861776 0.437037 0.242186 0.159 Uiso 0.626(4) 1 calc R . P E 1
H38C H 0.776169 0.473348 0.281402 0.159 Uiso 0.374(4) 1 calc R . P E 2
H38D H 0.883543 0.427577 0.255148 0.159 Uiso 0.374(4) 1 calc R . P E 2
Cl4 Cl 0.7634(3) 0.50167(13) 0.3131(3) 0.1157(18) Uani 0.626(4) 1 d D . P E 1
Cl4A Cl 0.8672(5) 0.4007(2) 0.3914(2) 0.086(2) Uani 0.374(4) 1 d D . P E 2
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'
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 87.72(3) . . ?
P1 Pt1 Cl1 171.81(3) . . ?
P1 Pt1 Cl2 88.42(3) . . ?
P2 Pt1 Cl1 91.57(3) . . ?
P2 Pt1 P1 93.60(3) . . ?
P2 Pt1 Cl2 168.97(3) . . ?
C2 P1 Pt1 116.10(10) . . ?
C14 P1 Pt1 114.46(11) . . ?
C14 P1 C2 104.66(15) . . ?
C14 P1 C20 106.76(15) . . ?
C20 P1 Pt1 111.72(11) . . ?
C20 P1 C2 101.97(14) . . ?
C26 P2 Pt1 117.24(11) . . ?
C26 P2 C6 103.11(15) . . ?
C26 P2 C32 107.10(15) . . ?
C6 P2 Pt1 109.51(10) . . ?
C32 P2 Pt1 114.61(11) . . ?
C32 P2 C6 103.86(15) . . ?
N3 N2 N1 107.2(3) . . ?
N2 N3 C7 109.9(3) . . ?
N2 N1 C1 119.0(3) . . ?
N2 N1 C6 111.1(3) . . ?
C6 N1 C1 129.8(3) . . ?
C1 N4 C5 116.3(3) . . ?
N4 C5 H5 118.4 . . ?
N4 C5 C4 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
N4 C1 N1 113.5(3) . . ?
N4 C1 C2 126.2(3) . . ?
C2 C1 N1 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C1 C2 P1 123.9(2) . . ?
C1 C2 C3 115.6(3) . . ?
C3 C2 P1 120.6(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
N3 C7 C6 108.2(3) . . ?
N3 C7 C8 119.9(3) . . ?
C6 C7 C8 131.6(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C26 119.7(4) . . ?
C27 C26 P2 122.4(3) . . ?
C27 C26 C31 119.9(3) . . ?
C31 C26 P2 117.7(3) . . ?
C19 C14 P1 121.7(2) . . ?
C15 C14 P1 118.7(2) . . ?
C15 C14 C19 119.6(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
N1 C6 P2 121.9(2) . . ?
N1 C6 C7 103.5(3) . . ?
C7 C6 P2 134.5(3) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C33 C32 P2 120.8(3) . . ?
C37 C32 P2 119.9(3) . . ?
C37 C32 C33 119.3(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C21 C20 P1 121.1(3) . . ?
C25 C20 P1 119.2(3) . . ?
C25 C20 C21 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C13 C8 C7 123.7(3) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C9A 117.1(5) . . ?
C9 C8 C7 117.4(4) . . ?
C9A C8 C7 114.2(5) . . ?
C8 C13 H13 119.5 . . ?
C8 C13 C12 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 H12A 121.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C11A C12 C13 118.0(6) . . ?
C11A C12 H12A 121.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C8 C9A H9A 121.0 . . ?
C10A C9A C8 117.9(8) . . ?
C10A C9A H9A 121.0 . . ?
C9A C10A H10A 119(6) . . ?
C9A C10A Cl4A 103.4(8) . 3_666 ?
C11A C10A C9A 119.9(9) . . ?
C11A C10A H10A 118(6) . . ?
C11A C10A Cl4A 108.8(8) . 3_666 ?
Cl4A C10A H10A 74(5) 3_666 . ?
C12 C11A C10A 121.6(9) . . ?
C12 C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
Cl3 C38 H38A 107.8 . . ?
Cl3 C38 H38B 107.8 . . ?
Cl3 C38 H38C 111.6 . . ?
Cl3 C38 H38D 111.6 . . ?
Cl3 C38 Cl4A 100.9(5) . . ?
H38A C38 H38B 107.1 . . ?
H38C C38 H38D 109.4 . . ?
Cl4 C38 Cl3 118.2(4) . . ?
Cl4 C38 H38A 107.8 . . ?
Cl4 C38 H38B 107.8 . . ?
Cl4A C38 H38C 111.6 . . ?
Cl4A C38 H38D 111.6 . . ?
C38 Cl4A C10A 169.0(5) . 3_666 ?
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 2.3379(8) . ?
Pt1 P1 2.2408(8) . ?
Pt1 P2 2.2279(8) . ?
Pt1 Cl2 2.3404(8) . ?
P1 C2 1.841(3) . ?
P1 C14 1.817(3) . ?
P1 C20 1.818(3) . ?
P2 C26 1.806(3) . ?
P2 C6 1.822(3) . ?
P2 C32 1.816(3) . ?
N2 N3 1.302(4) . ?
N2 N1 1.354(4) . ?
N3 C7 1.365(5) . ?
N1 C1 1.433(4) . ?
N1 C6 1.369(4) . ?
N4 C5 1.341(5) . ?
N4 C1 1.331(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C14 1.391(5) . ?
C19 C18 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C14 1.384(4) . ?
C1 C2 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(6) . ?
C23 C24 1.397(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(5) . ?
C2 C3 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(7) . ?
C29 C30 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(5) . ?
C27 C28 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(5) . ?
C7 C6 1.391(4) . ?
C7 C8 1.477(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.388(5) . ?
C25 C24 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.395(5) . ?
C31 C30 1.382(5) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C30 H30 0.9500 . ?
C32 C33 1.385(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.365(7) . ?
C34 H34 0.9500 . ?
C8 C13 1.374(5) . ?
C8 C9 1.435(8) . ?
C8 C9A 1.417(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 H12A 0.9500 . ?
C12 C11 1.410(8) . ?
C12 C11A 1.351(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(8) . ?
C10 H10 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(11) . ?
C10A H10A 1.18(12) . ?
C10A C11A 1.382(12) . ?
C10A Cl4A 2.258(12) 3_666 ?
C11A H11A 0.9500 . ?
Cl3 C38 1.782(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 Cl4 1.667(9) . ?
C38 Cl4A 1.887(8) . ?
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 C2 C1 71.6(3) . . . . ?
Pt1 P1 C2 C3 -108.1(3) . . . . ?
Pt1 P1 C14 C19 -159.3(3) . . . . ?
Pt1 P1 C14 C15 22.7(3) . . . . ?
Pt1 P1 C20 C21 -143.0(2) . . . . ?
Pt1 P1 C20 C25 39.2(3) . . . . ?
Pt1 P2 C26 C27 -159.3(3) . . . . ?
Pt1 P2 C26 C31 21.1(3) . . . . ?
Pt1 P2 C6 N1 80.9(3) . . . . ?
Pt1 P2 C6 C7 -97.2(3) . . . . ?
Pt1 P2 C32 C33 -141.5(3) . . . . ?
Pt1 P2 C32 C37 36.7(3) . . . . ?
P1 C2 C3 C4 -179.7(3) . . . . ?
P2 C32 C33 C34 179.5(3) . . . . ?
P2 C32 C37 C36 -179.9(3) . . . . ?
N2 N3 C7 C6 -0.7(4) . . . . ?
N2 N3 C7 C8 174.3(3) . . . . ?
N2 N1 C1 N4 -60.7(4) . . . . ?
N2 N1 C1 C2 117.5(3) . . . . ?
N2 N1 C6 P2 -179.6(2) . . . . ?
N2 N1 C6 C7 -1.0(3) . . . . ?
N3 N2 N1 C1 -175.9(3) . . . . ?
N3 N2 N1 C6 0.6(4) . . . . ?
N3 C7 C6 P2 179.3(3) . . . . ?
N3 C7 C6 N1 1.0(4) . . . . ?
N3 C7 C8 C13 94.0(5) . . . . ?
N3 C7 C8 C9 -98.9(6) . . . . ?
N3 C7 C8 C9A -60.2(7) . . . . ?
N1 N2 N3 C7 0.1(4) . . . . ?
N1 C1 C2 P1 0.5(4) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N4 C5 C4 C3 -1.1(6) . . . . ?
N4 C1 C2 P1 178.5(3) . . . . ?
N4 C1 C2 C3 -1.8(5) . . . . ?
C5 N4 C1 N1 179.6(3) . . . . ?
C5 N4 C1 C2 1.6(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C1 N1 C6 P2 -3.6(5) . . . . ?
C1 N1 C6 C7 175.0(3) . . . . ?
C1 N4 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C16 C15 C14 P1 177.7(3) . . . . ?
C16 C15 C14 C19 -0.3(5) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C23 C22 C21 C20 1.4(5) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C22 C21 C20 P1 -178.6(3) . . . . ?
C22 C21 C20 C25 -0.8(5) . . . . ?
C2 P1 C14 C19 -31.1(3) . . . . ?
C2 P1 C14 C15 150.9(3) . . . . ?
C2 P1 C20 C21 92.3(3) . . . . ?
C2 P1 C20 C25 -85.5(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C7 C8 C13 C12 -178.5(4) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
C7 C8 C9A C10A 176.7(9) . . . . ?
C26 P2 C6 N1 -44.6(3) . . . . ?
C26 P2 C6 C7 137.3(3) . . . . ?
C26 P2 C32 C33 -9.7(3) . . . . ?
C26 P2 C32 C37 168.6(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C26 C31 C30 C29 -0.3(6) . . . . ?
C14 P1 C2 C1 -55.6(3) . . . . ?
C14 P1 C2 C3 124.7(3) . . . . ?
C14 P1 C20 C21 -17.2(3) . . . . ?
C14 P1 C20 C25 165.0(3) . . . . ?
C14 C19 C18 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C28 C27 C26 P2 180.0(3) . . . . ?
C28 C27 C26 C31 -0.5(6) . . . . ?
C6 P2 C26 C27 -39.0(3) . . . . ?
C6 P2 C26 C31 141.5(3) . . . . ?
C6 P2 C32 C33 99.0(3) . . . . ?
C6 P2 C32 C37 -82.7(3) . . . . ?
C6 N1 C1 N4 123.6(3) . . . . ?
C6 N1 C1 C2 -58.2(5) . . . . ?
C6 C7 C8 C13 -92.4(5) . . . . ?
C6 C7 C8 C9 74.7(6) . . . . ?
C6 C7 C8 C9A 113.4(7) . . . . ?
C30 C29 C28 C27 1.0(7) . . . . ?
C30 C31 C26 P2 -179.6(3) . . . . ?
C30 C31 C26 C27 0.9(5) . . . . ?
C32 P2 C26 C27 70.3(3) . . . . ?
C32 P2 C26 C31 -109.3(3) . . . . ?
C32 P2 C6 N1 -156.2(3) . . . . ?
C32 P2 C6 C7 25.6(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C32 C37 C36 C35 0.8(6) . . . . ?
C33 C32 C37 C36 -1.7(6) . . . . ?
C18 C19 C14 P1 -177.0(3) . . . . ?
C18 C19 C14 C15 1.0(5) . . . . ?
C20 P1 C2 C1 -166.7(3) . . . . ?
C20 P1 C2 C3 13.6(3) . . . . ?
C20 P1 C14 C19 76.6(3) . . . . ?
C20 P1 C14 C15 -101.5(3) . . . . ?
C20 C25 C24 C23 0.5(6) . . . . ?
C24 C23 C22 C21 -1.1(6) . . . . ?
C24 C25 C20 P1 177.7(3) . . . . ?
C24 C25 C20 C21 -0.2(5) . . . . ?
C37 C32 C33 C34 1.3(6) . . . . ?
C37 C36 C35 C34 0.5(7) . . . . ?
C36 C35 C34 C33 -1.0(8) . . . . ?
C8 C7 C6 P2 5.2(6) . . . . ?
C8 C7 C6 N1 -173.2(3) . . . . ?
C8 C13 C12 C11 -11.4(7) . . . . ?
C8 C13 C12 C11A 18.5(9) . . . . ?
C8 C9 C10 C11 3.1(12) . . . . ?
C8 C9A C10A C11A -10.9(19) . . . . ?
C8 C9A C10A Cl4A -132.2(9) . . . 3_666 ?
C13 C8 C9 C10 -10.4(10) . . . . ?
C13 C8 C9A C10A 20.7(14) . . . . ?
C13 C12 C11 C10 3.6(10) . . . . ?
C13 C12 C11A C10A -7.8(16) . . . . ?
C12 C11 C10 C9 0.3(12) . . . . ?
C9 C8 C13 C12 14.4(7) . . . . ?
C9A C8 C13 C12 -25.0(8) . . . . ?
C9A C10A C11A C12 5(2) . . . . ?
Cl3 C38 Cl4A C10A 171.7(19) . . . 3_666 ?
Cl4A C10A C11A C12 123.1(10) 3_666 . . . ?
