#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308716.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_4308716
loop_
_publ_author_name
'Raffaello Romeo'
'Salvatore Carnabuci'
'Maria Rosaria Plutino'
'Andrea Romeo'
'Silvia Rizzato'
'Alberto Albinati'
_publ_contact_author_address
;
Dipartimento di Chimica Inorganica,
Universita di Messina,
Salita Sperone 31, Vill. S. Agata,
I-98166 Messina
;
_publ_contact_author_email       raf.romeo@chem.unime.it
_publ_contact_author_name        ' Raffaello Romeo'
_publ_section_title
;
Structural Properties and Dissociative Fluxional Motion of
2,9-Dimethyl-1,10-Phenanthroline in Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1248
_journal_page_last               1262
_journal_paper_doi               10.1021/ic0485920
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C56 H48 B F24 N2 P Pt'
_chemical_formula_weight         1441.83
_chemical_name_common            '[Pt(Me)(dmphen)(P(i-Pr)3](TFPB)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.594(8)
_cell_angle_beta                 109.181(8)
_cell_angle_gamma                108.253(8)
_cell_formula_units_Z            2
_cell_length_a                   13.941(5)
_cell_length_b                   14.030(5)
_cell_length_c                   17.490(6)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      2.81
_cell_volume                     2865.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT and SADABS'
_computing_molecular_graphics    'ORTEP for Windows 1.074(Farrugia 1997)'
_computing_publication_material  'WinGX 1.64.05 (L.J. Farruggia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick,1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28013
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.246
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.1220P)²+2.8551P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                8743
_reflns_number_total             12412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485920si20041221_104825_3.cif
_cod_data_source_block           rom19b
_cod_original_cell_volume        2865.4(17)
_cod_database_code               4308716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.55897(3) 0.26866(2) 0.79187(2) 0.04291(13) Uani 1 1 d . . .
C1L C 0.519(3) 0.1148(17) 0.7865(18) 0.229(13) Uani 1 1 d . . .
H1L1 H 0.4658 0.0657 0.7274 0.344 Uiso 1 1 calc R . .
H1L2 H 0.4857 0.1024 0.8266 0.344 Uiso 1 1 calc R . .
H1L3 H 0.5870 0.1018 0.8028 0.344 Uiso 1 1 calc R . .
N1 N 0.6633(6) 0.3162(7) 0.9214(4) 0.0521(17) Uani 1 1 d . . .
N2 N 0.6093(6) 0.4422(5) 0.8363(5) 0.0470(16) Uani 1 1 d . . .
C2 C 0.7098(11) 0.2602(13) 0.9633(8) 0.093(4) Uani 1 1 d . . .
C3 C 0.7541(9) 0.2868(13) 1.0494(8) 0.093(4) Uani 1 1 d . . .
H3 H 0.7851 0.2443 1.0755 0.112 Uiso 1 1 calc R . .
C4 C 0.7537(10) 0.3739(10) 1.0976(7) 0.079(3) Uani 1 1 d . . .
H4 H 0.7849 0.3932 1.1588 0.095 Uiso 1 1 calc R . .
C4' C 0.7096(14) 0.4372(11) 1.0618(8) 0.108(5) Uani 1 1 d . . .
C5 C 0.706(3) 0.5299(15) 1.1036(14) 0.183(12) Uani 1 1 d . . .
H5 H 0.7357 0.5539 1.1651 0.219 Uiso 1 1 calc R . .
C6 C 0.662(3) 0.5909(15) 1.0641(13) 0.226(16) Uani 1 1 d . . .
H6 H 0.6482 0.6453 1.0958 0.271 Uiso 1 1 calc R . .
C6' C 0.634(2) 0.5690(12) 0.9648(14) 0.176(11) Uani 1 1 d . . .
C7 C 0.606(2) 0.6325(13) 0.9153(18) 0.191(12) Uani 1 1 d . . .
H7 H 0.5925 0.6920 0.9388 0.229 Uiso 1 1 calc R . .
C8 C 0.5990(15) 0.6062(10) 0.8362(12) 0.114(5) Uani 1 1 d . . .
H8 H 0.5899 0.6528 0.8050 0.137 Uiso 1 1 calc R . .
C9 C 0.6045(8) 0.5120(7) 0.7971(7) 0.060(2) Uani 1 1 d . . .
C10 C 0.6664(8) 0.4011(9) 0.9674(6) 0.074(3) Uani 1 1 d . . .
C10' C 0.6326(11) 0.4744(9) 0.9231(8) 0.083(4) Uani 1 1 d . . .
CMEA C 0.7172(19) 0.1629(17) 0.9096(11) 0.150(8) Uani 1 1 d . . .
H1M4 H 0.6818 0.1518 0.8479 0.226 Uiso 1 1 calc R . .
H1M5 H 0.6787 0.0988 0.9199 0.226 Uiso 1 1 calc R . .
H1M6 H 0.7959 0.1760 0.9267 0.226 Uiso 1 1 calc R . .
CMEB C 0.6117(9) 0.4906(8) 0.7122(7) 0.070(3) Uani 1 1 d . . .
H2M1 H 0.6144 0.4206 0.6943 0.105 Uiso 1 1 calc R . .
H2M2 H 0.6796 0.5469 0.7182 0.105 Uiso 1 1 calc R . .
H2M3 H 0.5461 0.4902 0.6684 0.105 Uiso 1 1 calc R . .
P1 P 0.4298(2) 0.19597(18) 0.65473(14) 0.0545(6) Uani 1 1 d . . .
C111 C 0.3467(9) 0.2741(7) 0.6226(6) 0.059(2) Uani 1 1 d . . .
H111 H 0.3969 0.3351 0.6138 0.071 Uiso 1 1 calc R . .
C112 C 0.2415(13) 0.2158(13) 0.5373(7) 0.120(6) Uani 1 1 d . . .
H11A H 0.2597 0.1834 0.4915 0.180 Uiso 1 1 calc R . .
H11B H 0.2119 0.2672 0.5219 0.180 Uiso 1 1 calc R . .
H11C H 0.1852 0.1594 0.5436 0.180 Uiso 1 1 calc R . .
C113 C 0.3197(9) 0.3252(9) 0.6925(7) 0.082(4) Uani 1 1 d . . .
H11D H 0.3879 0.3640 0.7469 0.123 Uiso 1 1 calc R . .
H11E H 0.2645 0.2695 0.7003 0.123 Uiso 1 1 calc R . .
H11F H 0.2892 0.3757 0.6761 0.123 Uiso 1 1 calc R . .
C121 C 0.5036(11) 0.2001(11) 0.5775(7) 0.088(4) Uani 1 1 d . . .
H2I H 0.5322 0.2761 0.5802 0.106 Uiso 1 1 calc R . .
C122 C 0.4356(14) 0.1361(14) 0.4882(9) 0.121(6) Uani 1 1 d . . .
H21A H 0.3713 0.1536 0.4670 0.181 Uiso 1 1 calc R . .
H21B H 0.4092 0.0598 0.4812 0.181 Uiso 1 1 calc R . .
H21C H 0.4795 0.1507 0.4550 0.181 Uiso 1 1 calc R . .
C123 C 0.6065(15) 0.1781(17) 0.6132(9) 0.137(7) Uani 1 1 d . . .
H21D H 0.6522 0.2245 0.6742 0.206 Uiso 1 1 calc R . .
H21E H 0.6504 0.1931 0.5800 0.206 Uiso 1 1 calc R . .
H21F H 0.5833 0.1026 0.6082 0.206 Uiso 1 1 calc R . .
C131 C 0.3328(12) 0.0571(9) 0.6171(9) 0.089(4) Uani 1 1 d . . .
H3I H 0.2810 0.0410 0.5560 0.107 Uiso 1 1 calc R . .
C132 C 0.3798(16) -0.0270(13) 0.6112(12) 0.138(7) Uani 1 1 d . . .
H31A H 0.4259 -0.0156 0.5793 0.180 Uiso 1 1 calc R . .
H31B H 0.3181 -0.0988 0.5807 0.180 Uiso 1 1 calc R . .
H31C H 0.4256 -0.0209 0.6697 0.180 Uiso 1 1 calc R . .
C133 C 0.2582(15) 0.0420(16) 0.6652(13) 0.133(7) Uani 1 1 d . . .
H32A H 0.2279 0.0964 0.6665 0.200 Uiso 1 1 calc R . .
H32B H 0.3024 0.0499 0.7247 0.200 Uiso 1 1 calc R . .
H32C H 0.1965 -0.0298 0.6353 0.200 Uiso 1 1 calc R . .
B B 0.9863(7) 0.7651(6) 0.7315(5) 0.0316(15) Uani 1 1 d . . .
C1B C 1.1232(6) 0.8231(5) 0.7733(4) 0.0333(14) Uani 1 1 d . . .
C2B C 1.1869(5) 0.7709(5) 0.7523(4) 0.0315(14) Uani 1 1 d . . .
H2B H 1.1494 0.7007 0.7095 0.038 Uiso 1 1 calc R . .
C3B C 1.3021(6) 0.8179(6) 0.7917(4) 0.0360(15) Uani 1 1 d . . .
C4B C 1.3613(6) 0.9180(6) 0.8555(5) 0.0434(18) Uani 1 1 d . . .
H4B H 1.4407 0.9498 0.8827 0.052 Uiso 1 1 calc R . .
C5B C 1.3004(7) 0.9705(6) 0.8786(5) 0.0474(19) Uani 1 1 d . . .
C6B C 1.1846(6) 0.9244(6) 0.8382(4) 0.0412(17) Uani 1 1 d . . .
H6B H 1.1458 0.9633 0.8554 0.049 Uiso 1 1 calc R . .
C7B C 0.9305(5) 0.8513(5) 0.7249(4) 0.0302(13) Uani 1 1 d . . .
C8B C 0.9716(6) 0.9403(6) 0.7030(5) 0.0379(16) Uani 1 1 d . . .
H8B H 1.0367 0.9534 0.6931 0.045 Uiso 1 1 calc R . .
C9B C 0.9205(7) 1.0108(6) 0.6951(5) 0.0460(18) Uani 1 1 d . . .
C10B C 0.8256(7) 0.9947(6) 0.7088(5) 0.0472(19) Uani 1 1 d . . .
H10B H 0.7917 1.0436 0.7046 0.057 Uiso 1 1 calc R . .
C11B C 0.7815(6) 0.9067(6) 0.7284(5) 0.0424(17) Uani 1 1 d . . .
C12B C 0.8323(6) 0.8356(5) 0.7354(4) 0.0339(14) Uani 1 1 d . . .
H12B H 0.7988 0.7742 0.7478 0.041 Uiso 1 1 calc R . .
C13B C 0.9618(6) 0.7076(6) 0.8000(5) 0.0378(16) Uani 1 1 d . . .
C14B C 0.9464(6) 0.6004(7) 0.7887(6) 0.0483(19) Uani 1 1 d . . .
H14B H 0.9454 0.5574 0.7381 0.058 Uiso 1 1 calc R . .
C15B C 0.9325(7) 0.5565(9) 0.8505(8) 0.067(3) Uani 1 1 d . . .
C16B C 0.9339(9) 0.6167(14) 0.9248(10) 0.102(5) Uani 1 1 d . . .
H16B H 0.9255 0.5866 0.9671 0.122 Uiso 1 1 calc R . .
C17B C 0.9470(11) 0.7164(14) 0.9362(7) 0.090(4) Uani 1 1 d . . .
C18B C 0.9655(8) 0.7659(9) 0.8759(5) 0.061(2) Uani 1 1 d . . .
H18B H 0.9806 0.8399 0.8885 0.073 Uiso 1 1 calc R . .
C19B C 0.9305(5) 0.6796(5) 0.6324(4) 0.0315(14) Uani 1 1 d . . .
C20B C 0.8220(6) 0.5985(5) 0.5973(5) 0.0363(15) Uani 1 1 d . . .
H20B H 0.7840 0.5917 0.6334 0.044 Uiso 1 1 calc R . .
C21B C 0.7678(6) 0.5279(6) 0.5118(5) 0.0430(17) Uani 1 1 d . . .
C22B C 0.8191(6) 0.5343(6) 0.4571(5) 0.0411(17) Uani 1 1 d . . .
H22B H 0.7824 0.4852 0.3990 0.049 Uiso 1 1 calc R . .
C23B C 0.9259(6) 0.6142(6) 0.4887(4) 0.0381(16) Uani 1 1 d . . .
C24B C 0.9799(6) 0.6867(5) 0.5751(4) 0.0346(15) Uani 1 1 d . . .
H24B H 1.0522 0.7420 0.5948 0.042 Uiso 1 1 calc R . .
C1F C 1.3653(6) 0.7595(7) 0.7627(5) 0.050(2) Uani 1 1 d . . .
C2F C 1.3625(9) 1.0815(8) 0.9486(7) 0.078(4) Uani 1 1 d . . .
C3F C 0.9700(10) 1.1063(9) 0.6730(9) 0.075(3) Uani 1 1 d . . .
C4F C 0.6789(8) 0.8837(8) 0.7455(7) 0.059(2) Uani 1 1 d . . .
C5F C 0.9207(10) 0.4430(12) 0.8353(12) 0.126(7) Uani 1 1 d . . .
C6F C 0.9524(13) 0.7889(16) 1.0173(9) 0.178(12) Uani 1 1 d D . .
C7F C 0.6519(7) 0.4411(9) 0.4803(6) 0.071(3) Uani 1 1 d . . .
C8F C 0.9821(7) 0.6229(7) 0.4302(5) 0.0438(18) Uani 1 1 d . . .
F1 F 1.3213(5) 0.6560(5) 0.7492(4) 0.0747(16) Uani 1 1 d . . .
F2 F 1.3596(8) 0.7599(7) 0.6851(5) 0.110(3) Uani 1 1 d . . .
F3 F 1.4691(5) 0.7977(7) 0.8134(5) 0.132(4) Uani 1 1 d . . .
F4 F 1.3324(10) 1.1518(7) 0.9155(7) 0.191(7) Uani 1 1 d . . .
F5 F 1.4679(6) 1.1215(5) 0.9755(4) 0.096(2) Uani 1 1 d . . .
F6 F 1.3391(8) 1.0883(8) 1.0094(6) 0.176(6) Uani 1 1 d . . .
F7 F 0.9072(10) 1.1569(10) 0.6571(11) 0.212(7) Uani 1 1 d . . .
F8 F 1.0644(9) 1.1751(6) 0.7308(7) 0.143(4) Uani 1 1 d . . .
F9 F 0.9901(9) 1.0812(7) 0.6065(6) 0.128(3) Uani 1 1 d . . .
F10 F 0.6052(5) 0.7834(5) 0.7009(5) 0.0831(19) Uani 1 1 d . . .
F11 F 0.6304(6) 0.9469(6) 0.7274(6) 0.101(2) Uani 1 1 d . . .
F12 F 0.7019(6) 0.8975(7) 0.8270(5) 0.107(3) Uani 1 1 d . . .
F13 F 0.8450(14) 0.3802(7) 0.7614(8) 0.201(7) Uani 1 1 d . . .
F14 F 0.8788(9) 0.4037(9) 0.8876(9) 0.179(5) Uani 1 1 d . . .
F15 F 1.0067(9) 0.4339(8) 0.8524(13) 0.237(9) Uani 1 1 d . . .
F16 F 0.8832(12) 0.8319(11) 1.0031(7) 0.183(5) Uani 1 1 d D . .
F17 F 1.0461(11) 0.8633(17) 1.0661(7) 0.339(17) Uani 1 1 d D . .
F18 F 0.925(2) 0.7347(17) 1.0632(11) 0.358(16) Uani 1 1 d D . .
F19 F 0.5975(5) 0.4657(7) 0.5226(6) 0.155(5) Uani 1 1 d . . .
F20 F 0.6507(6) 0.3477(5) 0.4813(5) 0.097(2) Uani 1 1 d . . .
F21 F 0.5905(5) 0.4228(5) 0.3958(4) 0.0847(19) Uani 1 1 d . . .
F22 F 1.0874(7) 0.6819(10) 0.4669(5) 0.169(6) Uani 1 1 d . . .
F23 F 0.9431(9) 0.6605(10) 0.3735(7) 0.152(5) Uani 1 1 d . . .
F24 F 0.9748(9) 0.5320(6) 0.3855(6) 0.132(4) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1L Pt1 N1 87.6(8) . . ?
C1L Pt1 N2 163.5(8) . . ?
N1 Pt1 N2 78.0(3) . . ?
C1L Pt1 P1 85.1(8) . . ?
N1 Pt1 P1 171.3(2) . . ?
N2 Pt1 P1 108.61(19) . . ?
C10 N1 C2 117.3(9) . . ?
C10 N1 Pt1 112.7(6) . . ?
C2 N1 Pt1 128.8(8) . . ?
C9 N2 C10' 118.2(9) . . ?
C9 N2 Pt1 134.4(6) . . ?
C10' N2 Pt1 106.4(6) . . ?
C3 C2 N1 124.2(14) . . ?
C3 C2 CMEA 117.4(13) . . ?
N1 C2 CMEA 118.4(10) . . ?
C4 C3 C2 118.5(14) . . ?
C3 C4 C4' 122.1(11) . . ?
C5 C4' C4 128.2(16) . . ?
C5 C4' C10 117.7(17) . . ?
C4 C4' C10 114.0(13) . . ?
C4' C5 C6 125.6(18) . . ?
C5 C6 C6' 119.0(17) . . ?
C10' C6' C7 118.1(17) . . ?
C10' C6' C6 113.7(18) . . ?
C7 C6' C6 128.1(17) . . ?
C8 C7 C6' 118.1(14) . . ?
C7 C8 C9 121.5(14) . . ?
N2 C9 C8 120.7(11) . . ?
N2 C9 CMEB 118.6(8) . . ?
C8 C9 CMEB 120.7(10) . . ?
N1 C10 C4' 123.8(13) . . ?
N1 C10 C10' 118.1(8) . . ?
C4' C10 C10' 117.9(12) . . ?
C6' C10' N2 121.5(15) . . ?
C6' C10' C10 124.3(14) . . ?
N2 C10' C10 114.0(9) . . ?
C131 P1 C111 107.7(5) . . ?
C131 P1 C121 104.9(6) . . ?
C111 P1 C121 101.0(5) . . ?
C131 P1 Pt1 117.3(5) . . ?
C111 P1 Pt1 115.1(3) . . ?
C121 P1 Pt1 109.2(4) . . ?
C113 C111 C112 109.7(9) . . ?
C113 C111 P1 113.5(7) . . ?
C112 C111 P1 116.4(7) . . ?
C122 C121 C123 111.6(12) . . ?
C122 C121 P1 116.8(11) . . ?
C123 C121 P1 110.1(10) . . ?
C132 C131 C133 111.8(14) . . ?
C132 C131 P1 117.4(11) . . ?
C133 C131 P1 111.5(10) . . ?
C7B B C1B 112.4(6) . . ?
C7B B C19B 104.9(5) . . ?
C1B B C19B 112.8(5) . . ?
C7B B C13B 110.8(6) . . ?
C1B B C13B 103.2(5) . . ?
C19B B C13B 112.9(6) . . ?
C6B C1B C2B 115.1(6) . . ?
C6B C1B B 122.0(6) . . ?
C2B C1B B 122.6(6) . . ?
C3B C2B C1B 122.2(6) . . ?
C4B C3B C2B 121.8(6) . . ?
C4B C3B C1F 118.8(6) . . ?
C2B C3B C1F 119.4(6) . . ?
C3B C4B C5B 117.2(7) . . ?
C6B C5B C4B 121.3(7) . . ?
C6B C5B C2F 119.8(7) . . ?
C4B C5B C2F 118.9(8) . . ?
C5B C6B C1B 122.4(7) . . ?
C8B C7B C12B 115.2(6) . . ?
C8B C7B B 123.4(6) . . ?
C12B C7B B 121.2(6) . . ?
C7B C8B C9B 122.4(7) . . ?
C10B C9B C8B 120.8(7) . . ?
C10B C9B C3F 119.4(8) . . ?
C8B C9B C3F 119.8(8) . . ?
C11B C10B C9B 118.5(7) . . ?
C10B C11B C12B 120.6(7) . . ?
C10B C11B C4F 122.0(7) . . ?
C12B C11B C4F 117.4(7) . . ?
C7B C12B C11B 122.5(7) . . ?
C18B C13B C14B 116.2(8) . . ?
C18B C13B B 120.9(7) . . ?
C14B C13B B 122.7(7) . . ?
C15B C14B C13B 121.2(9) . . ?
C16B C15B C14B 120.9(10) . . ?
C16B C15B C5F 121.1(12) . . ?
C14B C15B C5F 117.9(13) . . ?
C17B C16B C15B 118.9(10) . . ?
C16B C17B C18B 121.9(12) . . ?
C16B C17B C6F 122.1(12) . . ?
C18B C17B C6F 115.8(13) . . ?
C13B C18B C17B 120.7(11) . . ?
C24B C19B C20B 115.5(6) . . ?
C24B C19B B 124.1(6) . . ?
C20B C19B B 120.1(6) . . ?
C21B C20B C19B 122.5(7) . . ?
C22B C21B C20B 121.0(7) . . ?
C22B C21B C7F 120.2(7) . . ?
C20B C21B C7F 118.8(7) . . ?
C21B C22B C23B 118.4(6) . . ?
C22B C23B C24B 120.4(7) . . ?
C22B C23B C8F 119.1(6) . . ?
C24B C23B C8F 120.5(7) . . ?
C19B C24B C23B 122.0(7) . . ?
F3 C1F F1 107.8(9) . . ?
F3 C1F F2 106.3(9) . . ?
F1 C1F F2 102.6(7) . . ?
F3 C1F C3B 114.9(6) . . ?
F1 C1F C3B 113.0(7) . . ?
F2 C1F C3B 111.3(7) . . ?
F6 C2F F5 109.7(10) . . ?
F6 C2F F4 104.3(12) . . ?
F5 C2F F4 103.5(12) . . ?
F6 C2F C5B 114.0(11) . . ?
F5 C2F C5B 115.1(9) . . ?
F4 C2F C5B 109.0(8) . . ?
F8 C3F F9 102.6(11) . . ?
F8 C3F F7 106.5(12) . . ?
F9 C3F F7 106.8(12) . . ?
F8 C3F C9B 114.2(10) . . ?
F9 C3F C9B 112.6(9) . . ?
F7 C3F C9B 113.2(10) . . ?
F11 C4F F12 105.5(8) . . ?
F11 C4F F10 108.6(8) . . ?
F12 C4F F10 106.1(9) . . ?
F11 C4F C11B 112.5(8) . . ?
F12 C4F C11B 112.3(8) . . ?
F10 C4F C11B 111.5(7) . . ?
F15 C5F F13 114(2) . . ?
F15 C5F F14 104.8(12) . . ?
F13 C5F F14 101.3(11) . . ?
F15 C5F C15B 114.2(10) . . ?
F13 C5F C15B 111.3(10) . . ?
F14 C5F C15B 109.9(18) . . ?
F17 C6F F16 106.6(15) . . ?
F17 C6F F18 106.3(13) . . ?
F16 C6F F18 103.1(12) . . ?
F17 C6F C17B 114.6(12) . . ?
F16 C6F C17B 114.5(11) . . ?
F18 C6F C17B 110.7(15) . . ?
F19 C7F F20 107.9(12) . . ?
F19 C7F F21 106.9(9) . . ?
F20 C7F F21 104.7(7) . . ?
F19 C7F C21B 113.5(7) . . ?
F20 C7F C21B 113.7(8) . . ?
F21 C7F C21B 109.6(10) . . ?
F23 C8F F22 104.3(10) . . ?
F23 C8F F24 104.2(9) . . ?
F22 C8F F24 103.1(9) . . ?
F23 C8F C23B 113.9(7) . . ?
F22 C8F C23B 115.9(7) . . ?
F24 C8F C23B 114.1(7) . . ?
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 C1L 2.03(2) . ?
Pt1 N1 2.064(7) . ?
Pt1 N2 2.184(7) . ?
Pt1 P1 2.232(2) . ?
N1 C10 1.263(14) . ?
N1 C2 1.353(14) . ?
N2 C9 1.319(11) . ?
N2 C10' 1.378(13) . ?
C2 C3 1.338(17) . ?
C2 CMEA 1.53(2) . ?
C3 C4 1.327(19) . ?
C4 C4' 1.38(2) . ?
C4' C5 1.37(2) . ?
C4' C10 1.461(16) . ?
C5 C6 1.37(3) . ?
C6 C6' 1.59(3) . ?
C6' C10' 1.355(19) . ?
C6' C7 1.43(3) . ?
C7 C8 1.31(3) . ?
C8 C9 1.387(16) . ?
C9 CMEB 1.493(15) . ?
C10 C10' 1.514(18) . ?
P1 C131 1.806(13) . ?
P1 C111 1.869(9) . ?
P1 C121 1.948(13) . ?
C111 C113 1.497(14) . ?
C111 C112 1.525(15) . ?
C121 C122 1.424(18) . ?
C121 C123 1.521(19) . ?
C131 C132 1.519(17) . ?
C131 C133 1.533(18) . ?
B C7B 1.635(10) . ?
B C1B 1.640(10) . ?
B C19B 1.635(10) . ?
B C13B 1.648(10) . ?
C1B C6B 1.391(10) . ?
C1B C2B 1.402(9) . ?
C2B C3B 1.378(10) . ?
C3B C4B 1.373(10) . ?
C3B C1F 1.506(10) . ?
C4B C5B 1.383(11) . ?
C5B C6B 1.386(11) . ?
C5B C2F 1.517(11) . ?
C7B C8B 1.393(10) . ?
C7B C12B 1.396(10) . ?
C8B C9B 1.393(10) . ?
C9B C10B 1.379(12) . ?
C9B C3F 1.498(12) . ?
C10B C11B 1.367(11) . ?
C11B C12B 1.397(10) . ?
C11B C4F 1.508(12) . ?
C13B C18B 1.375(12) . ?
C13B C14B 1.410(11) . ?
C14B C15B 1.393(13) . ?
C15B C16B 1.377(19) . ?
C15B C5F 1.502(18) . ?
C16B C17B 1.31(2) . ?
C17B C18B 1.431(14) . ?
C17B C6F 1.52(2) . ?
C19B C24B 1.394(10) . ?
C19B C20B 1.403(10) . ?
C20B C21B 1.390(10) . ?
C21B C22B 1.371(11) . ?
C21B C7F 1.513(12) . ?
C22B C23B 1.387(11) . ?
C23B C24B 1.409(10) . ?
C23B C8F 1.482(11) . ?
C1F F3 1.278(9) . ?
C1F F1 1.319(10) . ?
C1F F2 1.334(11) . ?
C2F F6 1.203(15) . ?
C2F F5 1.269(12) . ?
C2F F4 1.354(14) . ?
C3F F8 1.260(15) . ?
C3F F9 1.286(14) . ?
C3F F7 1.290(13) . ?
C4F F11 1.305(10) . ?
C4F F12 1.308(12) . ?
C4F F10 1.316(11) . ?
C5F F15 1.192(16) . ?
C5F F13 1.259(18) . ?
C5F F14 1.36(2) . ?
C6F F17 1.244(15) . ?
C6F F16 1.276(13) . ?
C6F F18 1.286(13) . ?
C7F F19 1.290(12) . ?
C7F F20 1.310(13) . ?
C7F F21 1.359(12) . ?
C8F F23 1.270(10) . ?
C8F F22 1.281(11) . ?
C8F F24 1.296(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
C1L Pt1 N1 C10 -144.8(11) . . . . ?
N2 Pt1 N1 C10 27.2(7) . . . . ?
P1 Pt1 N1 C10 -112.2(15) . . . . ?
C1L Pt1 N1 C2 22.1(13) . . . . ?
N2 Pt1 N1 C2 -165.9(10) . . . . ?
P1 Pt1 N1 C2 54.8(19) . . . . ?
C1L Pt1 N2 C9 -166(3) . . . . ?
N1 Pt1 N2 C9 164.6(9) . . . . ?
P1 Pt1 N2 C9 -21.4(9) . . . . ?
C1L Pt1 N2 C10' 1(3) . . . . ?
N1 Pt1 N2 C10' -27.8(7) . . . . ?
P1 Pt1 N2 C10' 146.2(7) . . . . ?
C10 N1 C2 C3 3.0(18) . . . . ?
Pt1 N1 C2 C3 -163.4(10) . . . . ?
C10 N1 C2 CMEA -174.2(14) . . . . ?
Pt1 N1 C2 CMEA 19.3(18) . . . . ?
N1 C2 C3 C4 -1(2) . . . . ?
CMEA C2 C3 C4 176.7(14) . . . . ?
C2 C3 C4 C4' 0(2) . . . . ?
C3 C4 C4' C5 -178.6(19) . . . . ?
C3 C4 C4' C10 -1.4(19) . . . . ?
C4 C4' C5 C6 179(2) . . . . ?
C10 C4' C5 C6 2(4) . . . . ?
C4' C5 C6 C6' -13(5) . . . . ?
C5 C6 C6' C10' 15(4) . . . . ?
C5 C6 C6' C7 -169(3) . . . . ?
C10' C6' C7 C8 -12(4) . . . . ?
C6 C6' C7 C8 172(2) . . . . ?
C6' C7 C8 C9 8(4) . . . . ?
C10' N2 C9 C8 -13.6(15) . . . . ?
Pt1 N2 C9 C8 152.9(10) . . . . ?
C10' N2 C9 CMEB 163.0(9) . . . . ?
Pt1 N2 C9 CMEB -30.6(13) . . . . ?
C7 C8 C9 N2 5(3) . . . . ?
C7 C8 C9 CMEB -171.8(19) . . . . ?
C2 N1 C10 C4' -4.7(16) . . . . ?
Pt1 N1 C10 C4' 163.9(9) . . . . ?
C2 N1 C10 C10' 170.0(10) . . . . ?
Pt1 N1 C10 C10' -21.4(11) . . . . ?
C5 C4' C10 N1 -178.5(16) . . . . ?
C4 C4' C10 N1 4.0(18) . . . . ?
C5 C4' C10 C10' 7(2) . . . . ?
C4 C4' C10 C10' -170.8(11) . . . . ?
C7 C6' C10' N2 3(3) . . . . ?
C6 C6' C10' N2 179.5(17) . . . . ?
C7 C6' C10' C10 176.7(18) . . . . ?
C6 C6' C10' C10 -7(3) . . . . ?
C9 N2 C10' C6' 9.5(19) . . . . ?
Pt1 N2 C10' C6' -160.4(15) . . . . ?
C9 N2 C10' C10 -164.6(8) . . . . ?
Pt1 N2 C10' C10 25.4(10) . . . . ?
N1 C10 C10' C6' -178.4(15) . . . . ?
C4' C10 C10' C6' -3(2) . . . . ?
N1 C10 C10' N2 -4.5(14) . . . . ?
C4' C10 C10' N2 170.5(10) . . . . ?
C1L Pt1 P1 C131 16.3(10) . . . . ?
N1 Pt1 P1 C131 -16.4(15) . . . . ?
N2 Pt1 P1 C131 -154.2(5) . . . . ?
C1L Pt1 P1 C111 144.5(9) . . . . ?
N1 Pt1 P1 C111 111.8(15) . . . . ?
N2 Pt1 P1 C111 -26.0(4) . . . . ?
C1L Pt1 P1 C121 -102.8(10) . . . . ?
N1 Pt1 P1 C121 -135.5(15) . . . . ?
N2 Pt1 P1 C121 86.7(5) . . . . ?
C131 P1 C111 C113 95.1(9) . . . . ?
C121 P1 C111 C113 -155.2(8) . . . . ?
Pt1 P1 C111 C113 -37.8(9) . . . . ?
C131 P1 C111 C112 -33.7(12) . . . . ?
C121 P1 C111 C112 76.0(11) . . . . ?
Pt1 P1 C111 C112 -166.6(9) . . . . ?
C131 P1 C121 C122 39.7(14) . . . . ?
C111 P1 C121 C122 -72.1(13) . . . . ?
Pt1 P1 C121 C122 166.2(12) . . . . ?
C131 P1 C121 C123 -88.9(12) . . . . ?
C111 P1 C121 C123 159.3(11) . . . . ?
Pt1 P1 C121 C123 37.6(12) . . . . ?
C111 P1 C131 C132 162.3(12) . . . . ?
C121 P1 C131 C132 55.3(13) . . . . ?
Pt1 P1 C131 C132 -66.1(13) . . . . ?
C111 P1 C131 C133 -66.8(12) . . . . ?
C121 P1 C131 C133 -173.8(11) . . . . ?
Pt1 P1 C131 C133 64.9(11) . . . . ?
C7B B C1B C6B 35.1(9) . . . . ?
C19B B C1B C6B 153.5(6) . . . . ?
C13B B C1B C6B -84.3(8) . . . . ?
C7B B C1B C2B -151.0(6) . . . . ?
C19B B C1B C2B -32.7(9) . . . . ?
C13B B C1B C2B 89.5(7) . . . . ?
C6B C1B C2B C3B -1.7(10) . . . . ?
B C1B C2B C3B -175.9(7) . . . . ?
C1B C2B C3B C4B 1.7(11) . . . . ?
C1B C2B C3B C1F -176.8(7) . . . . ?
C2B C3B C4B C5B -0.4(12) . . . . ?
C1F C3B C4B C5B 178.1(8) . . . . ?
C3B C4B C5B C6B -0.8(13) . . . . ?
C3B C4B C5B C2F -179.7(9) . . . . ?
C4B C5B C6B C1B 0.7(13) . . . . ?
C2F C5B C6B C1B 179.6(9) . . . . ?
C2B C1B C6B C5B 0.5(11) . . . . ?
B C1B C6B C5B 174.8(7) . . . . ?
C1B B C7B C8B 38.1(9) . . . . ?
C19B B C7B C8B -84.9(8) . . . . ?
C13B B C7B C8B 153.0(6) . . . . ?
C1B B C7B C12B -146.4(6) . . . . ?
C19B B C7B C12B 90.6(7) . . . . ?
C13B B C7B C12B -31.5(8) . . . . ?
C12B C7B C8B C9B 2.2(10) . . . . ?
B C7B C8B C9B 178.0(7) . . . . ?
C7B C8B C9B C10B -0.2(12) . . . . ?
C7B C8B C9B C3F 178.8(9) . . . . ?
C8B C9B C10B C11B -1.3(13) . . . . ?
C3F C9B C10B C11B 179.6(9) . . . . ?
C9B C10B C11B C12B 0.7(12) . . . . ?
C9B C10B C11B C4F 179.2(8) . . . . ?
C8B C7B C12B C11B -2.8(10) . . . . ?
B C7B C12B C11B -178.7(6) . . . . ?
C10B C11B C12B C7B 1.5(11) . . . . ?
C4F C11B C12B C7B -177.1(7) . . . . ?
C7B B C13B C18B -39.3(9) . . . . ?
C1B B C13B C18B 81.2(8) . . . . ?
C19B B C13B C18B -156.6(7) . . . . ?
C7B B C13B C14B 146.7(6) . . . . ?
C1B B C13B C14B -92.7(7) . . . . ?
C19B B C13B C14B 29.4(9) . . . . ?
C18B C13B C14B C15B 1.9(11) . . . . ?
B C13B C14B C15B 176.1(7) . . . . ?
C13B C14B C15B C16B -0.3(13) . . . . ?
C13B C14B C15B C5F -177.8(8) . . . . ?
C14B C15B C16B C17B 0.9(16) . . . . ?
C5F C15B C16B C17B 178.4(11) . . . . ?
C15B C16B C17B C18B -3.2(18) . . . . ?
C15B C16B C17B C6F -178.4(11) . . . . ?
C14B C13B C18B C17B -4.0(13) . . . . ?
B C13B C18B C17B -178.4(8) . . . . ?
C16B C17B C18B C13B 5.0(17) . . . . ?
C6F C17B C18B C13B -179.5(10) . . . . ?
C7B B C19B C24B 95.4(7) . . . . ?
C1B B C19B C24B -27.2(9) . . . . ?
C13B B C19B C24B -143.8(6) . . . . ?
C7B B C19B C20B -78.5(7) . . . . ?
C1B B C19B C20B 158.9(6) . . . . ?
C13B B C19B C20B 42.3(8) . . . . ?
C24B C19B C20B C21B 1.6(10) . . . . ?
B C19B C20B C21B 176.0(7) . . . . ?
C19B C20B C21B C22B 0.2(12) . . . . ?
C19B C20B C21B C7F 178.4(8) . . . . ?
C20B C21B C22B C23B -1.0(11) . . . . ?
C7F C21B C22B C23B -179.2(8) . . . . ?
C21B C22B C23B C24B 0.1(11) . . . . ?
C21B C22B C23B C8F -179.4(7) . . . . ?
C20B C19B C24B C23B -2.5(9) . . . . ?
B C19B C24B C23B -176.7(6) . . . . ?
C22B C23B C24B C19B 1.8(10) . . . . ?
C8F C23B C24B C19B -178.7(6) . . . . ?
C4B C3B C1F F3 15.1(13) . . . . ?
C2B C3B C1F F3 -166.4(9) . . . . ?
C4B C3B C1F F1 139.4(8) . . . . ?
C2B C3B C1F F1 -42.1(10) . . . . ?
C4B C3B C1F F2 -105.8(9) . . . . ?
C2B C3B C1F F2 72.7(10) . . . . ?
C6B C5B C2F F6 58.8(14) . . . . ?
C4B C5B C2F F6 -122.3(12) . . . . ?
C6B C5B C2F F5 -173.1(10) . . . . ?
C4B C5B C2F F5 5.8(16) . . . . ?
C6B C5B C2F F4 -57.3(16) . . . . ?
C4B C5B C2F F4 121.6(12) . . . . ?
C10B C9B C3F F8 113.0(12) . . . . ?
C8B C9B C3F F8 -66.1(14) . . . . ?
C10B C9B C3F F9 -130.5(11) . . . . ?
C8B C9B C3F F9 50.5(14) . . . . ?
C10B C9B C3F F7 -9.2(17) . . . . ?
C8B C9B C3F F7 171.8(12) . . . . ?
C10B C11B C4F F11 9.1(13) . . . . ?
C12B C11B C4F F11 -172.4(8) . . . . ?
C10B C11B C4F F12 -109.8(10) . . . . ?
C12B C11B C4F F12 68.7(10) . . . . ?
C10B C11B C4F F10 131.3(9) . . . . ?
C12B C11B C4F F10 -50.2(11) . . . . ?
C16B C15B C5F F15 -99(2) . . . . ?
C14B C15B C5F F15 78.7(19) . . . . ?
C16B C15B C5F F13 129.9(17) . . . . ?
C14B C15B C5F F13 -52.5(19) . . . . ?
C16B C15B C5F F14 18.6(15) . . . . ?
C14B C15B C5F F14 -163.8(9) . . . . ?
C16B C17B C6F F17 110.1(17) . . . . ?
C18B C17B C6F F17 -65.4(16) . . . . ?
C16B C17B C6F F16 -126.2(15) . . . . ?
C18B C17B C6F F16 58.3(17) . . . . ?
C16B C17B C6F F18 -10.1(19) . . . . ?
C18B C17B C6F F18 174.4(13) . . . . ?
C22B C21B C7F F19 -155.4(10) . . . . ?
C20B C21B C7F F19 26.3(15) . . . . ?
C22B C21B C7F F20 80.8(12) . . . . ?
C20B C21B C7F F20 -97.5(10) . . . . ?
C22B C21B C7F F21 -36.0(12) . . . . ?
C20B C21B C7F F21 145.7(8) . . . . ?
C22B C23B C8F F23 73.3(11) . . . . ?
C24B C23B C8F F23 -106.2(10) . . . . ?
C22B C23B C8F F22 -165.7(10) . . . . ?
C24B C23B C8F F22 14.9(13) . . . . ?
C22B C23B C8F F24 -46.1(11) . . . . ?
C24B C23B C8F F24 134.4(9) . . . . ?
