#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:58:59 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705648.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_7705648
loop_
_publ_author_name
'Dutschke, Patrick D.'
'Bente, Stefanie'
'Daniliuc, Constantin G.'
'Kinas, Jenny'
'Hepp, Alexander'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Chemoselective synthesis of heterobimetallic bis-NHC complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14388
_journal_page_last               14392
_journal_paper_doi               10.1039/d0dt03369c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H41 Cl N4 P Pt, C Cl2, F6 P'
_chemical_formula_sum            'C46 H41 Cl3 F6 N4 P2 Pt'
_chemical_formula_weight         1127.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3321(3)
_cell_length_b                   25.8698(6)
_cell_length_c                   16.9685(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    99.91
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.34
_cell_volume                     4910.8(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.91
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.048
_diffrn_reflns_theta_min         1.983
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8173.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         11862
_refine_ls_number_restraints     579
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0430
_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)+(0.0231P)²+17.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9873
_reflns_number_total             11862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03369c2.cif
_cod_data_source_block           structure
_cod_depositor_comments
'Adding full bibliography for 7705647--7705651.cif.'
_cod_database_code               7705648
_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.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C100-Cl50 \\sim C100-Cl5A \\sim C100-Cl5B
 with sigma of 0.01
3. Rigid bond restraints
 C1, C3, C23, C24, C24', C25, C25', C26, C28'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C23 \\sim C24 \\sim C24' \\sim C25 \\sim C25' \\sim C26 \\sim
C28': within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Cl5B)=1-FVAR(1)
 Sof(Cl5A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
7.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C25(H25), C25'(H25'), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C28'(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.76058(2) 0.37512(2) 0.35493(2) 0.02257(5) Uani 1 1 d . . . . .
Cl1 Cl 0.93916(10) 0.36470(4) 0.44594(6) 0.0298(2) Uani 1 1 d . . . . .
P1 P 0.87414(10) 0.41331(4) 0.27053(6) 0.0238(2) Uani 1 1 d . . . . .
N1 N 0.5306(3) 0.42515(14) 0.2850(2) 0.0245(7) Uani 1 1 d . . . . .
N3 N 0.5763(4) 0.36245(16) 0.2108(2) 0.0353(9) Uani 1 1 d . . . . .
H3 H 0.612696 0.335364 0.194501 0.042 Uiso 1 1 calc R U . . .
N18 N 0.6426(4) 0.35731(14) 0.4997(2) 0.0266(7) Uani 1 1 d . . . . .
N20 N 0.6558(4) 0.28531(15) 0.4385(2) 0.0353(9) Uani 1 1 d . . . . .
C1 C 0.4612(5) 0.2643(3) 0.3094(4) 0.0574(15) Uani 1 1 d . U . . .
H1A H 0.403434 0.243156 0.332476 0.086 Uiso 1 1 calc R U . . .
H1B H 0.431780 0.270030 0.252628 0.086 Uiso 1 1 calc R U . . .
H1C H 0.471326 0.297581 0.337156 0.086 Uiso 1 1 calc R U . . .
C2 C 0.6113(4) 0.38762(17) 0.2801(2) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.7160(9) 0.1246(4) 0.2178(8) 0.154(5) Uani 1 1 d . U . . .
H3A H 0.699949 0.137164 0.162620 0.231 Uiso 1 1 calc R U . . .
H3B H 0.658583 0.097317 0.225001 0.231 Uiso 1 1 calc R U . . .
H3C H 0.797331 0.110602 0.228962 0.231 Uiso 1 1 calc R U . . .
C4 C 0.4747(5) 0.3853(2) 0.1690(3) 0.0377(10) Uani 1 1 d . . . . .
C5 C 0.4114(6) 0.3750(3) 0.0937(3) 0.0602(17) Uani 1 1 d . . . . .
H5 H 0.432544 0.347305 0.061877 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3160(6) 0.4072(3) 0.0675(3) 0.0635(18) Uani 1 1 d . . . . .
H6 H 0.269954 0.401238 0.016486 0.076 Uiso 1 1 calc R U . . .
C7 C 0.2853(6) 0.4480(3) 0.1136(3) 0.0513(14) Uani 1 1 d . . . . .
H7 H 0.218355 0.468955 0.093752 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3508(5) 0.4585(2) 0.1880(3) 0.0369(10) Uani 1 1 d . . . . .
H8 H 0.332008 0.487086 0.218837 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4440(4) 0.42578(18) 0.2154(2) 0.0297(8) Uani 1 1 d . . . . .
C10 C 0.5386(4) 0.46350(16) 0.3492(2) 0.0239(8) Uani 1 1 d . . . . .
H10A H 0.515228 0.497680 0.325463 0.029 Uiso 1 1 calc R U . . .
H10B H 0.622862 0.465964 0.375658 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4606(4) 0.45125(16) 0.4118(2) 0.0226(7) Uani 1 1 d . . . . .
C12 C 0.5044(4) 0.43027(16) 0.4870(2) 0.0241(7) Uani 1 1 d . . . . .
C13 C 0.4264(4) 0.42364(18) 0.5419(3) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.456409 0.410567 0.593484 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3059(5) 0.43566(19) 0.5229(3) 0.0330(9) Uani 1 1 d . . . . .
H14 H 0.253598 0.430021 0.560559 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2631(5) 0.45592(19) 0.4486(3) 0.0338(10) Uani 1 1 d . . . . .
H15 H 0.180647 0.464169 0.434875 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3392(4) 0.46419(17) 0.3946(3) 0.0278(8) Uani 1 1 d . . . . .
H16 H 0.308769 0.479047 0.344251 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6308(4) 0.41317(16) 0.5137(2) 0.0248(7) Uani 1 1 d . . . . .
H17A H 0.684842 0.432566 0.483993 0.030 Uiso 1 1 calc R U . . .
H17B H 0.654399 0.420707 0.571281 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6739(4) 0.33664(17) 0.4333(2) 0.0263(8) Uani 1 1 d . . . . .
C21 C 0.6140(6) 0.2743(2) 0.5083(3) 0.0479(14) Uani 1 1 d . . . . .
H21 H 0.595044 0.240915 0.526167 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6049(6) 0.31909(19) 0.5468(3) 0.0434(13) Uani 1 1 d . . . . .
H22 H 0.577876 0.323613 0.596554 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6735(5) 0.24708(19) 0.3794(3) 0.0383(9) Uani 1 1 d . U . . .
C24 C 0.5798(5) 0.2365(2) 0.3188(4) 0.0469(11) Uani 1 1 d . U . . .
C24' C 0.7821(6) 0.2201(2) 0.3885(4) 0.0544(12) Uani 1 1 d . U . . .
C25 C 0.5972(6) 0.1968(3) 0.2663(5) 0.0722(17) Uani 1 1 d . U . . .
H25 H 0.534967 0.188427 0.223801 0.087 Uiso 1 1 calc R U . . .
C25' C 0.7919(6) 0.1813(3) 0.3339(6) 0.0781(17) Uani 1 1 d . U . . .
H25' H 0.864694 0.162544 0.338509 0.094 Uiso 1 1 calc R U . . .
C26 C 0.7037(7) 0.1691(3) 0.2749(6) 0.0896(19) Uani 1 1 d . U . . .
C28' C 0.8817(7) 0.2317(2) 0.4533(5) 0.077(2) Uani 1 1 d . U . . .
H28A H 0.915601 0.265573 0.443781 0.116 Uiso 1 1 calc R U . . .
H28B H 0.943525 0.205120 0.454596 0.116 Uiso 1 1 calc R U . . .
H28C H 0.852056 0.232197 0.504471 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7936(4) 0.43486(19) 0.1757(2) 0.0307(9) Uani 1 1 d . . . . .
C30 C 0.7947(5) 0.4086(3) 0.1050(3) 0.0480(14) Uani 1 1 d . . . . .
H30 H 0.844266 0.379119 0.104012 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7231(6) 0.4253(3) 0.0349(3) 0.0613(17) Uani 1 1 d . . . . .
H31 H 0.725036 0.407122 -0.013515 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6513(5) 0.4669(3) 0.0352(3) 0.0564(15) Uani 1 1 d . . . . .
H32 H 0.602187 0.477453 -0.012743 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6487(5) 0.4944(3) 0.1053(3) 0.0474(13) Uani 1 1 d . . . . .
H33 H 0.599279 0.524026 0.105191 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7192(4) 0.4780(2) 0.1754(3) 0.0355(10) Uani 1 1 d . . . . .
H34 H 0.716908 0.496341 0.223663 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9521(4) 0.47185(17) 0.3079(3) 0.0271(8) Uani 1 1 d . . . . .
C36 C 0.9347(4) 0.49231(17) 0.3813(3) 0.0265(8) Uani 1 1 d . . . . .
H36 H 0.885336 0.474638 0.412767 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9893(4) 0.53848(18) 0.4084(3) 0.0306(9) Uani 1 1 d . . . . .
H37 H 0.976636 0.552461 0.458125 0.037 Uiso 1 1 calc R U . . .
C38 C 1.0623(4) 0.56415(19) 0.3631(3) 0.0350(9) Uani 1 1 d . . . . .
H38 H 1.100699 0.595421 0.382087 0.042 Uiso 1 1 calc R U . . .
C39 C 1.0791(5) 0.54407(19) 0.2901(3) 0.0362(10) Uani 1 1 d . . . . .
H39 H 1.129534 0.561574 0.259213 0.043 Uiso 1 1 calc R U . . .
C40 C 1.0229(4) 0.49859(19) 0.2618(3) 0.0320(9) Uani 1 1 d . . . . .
H40 H 1.032789 0.485692 0.210800 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9814(4) 0.36528(17) 0.2486(2) 0.0274(8) Uani 1 1 d . . . . .
C42 C 0.9396(5) 0.3154(2) 0.2351(3) 0.0401(11) Uani 1 1 d . . . . .
H42 H 0.857985 0.307862 0.236697 0.048 Uiso 1 1 calc R U . . .
C43 C 1.0157(5) 0.2762(2) 0.2194(3) 0.0442(12) Uani 1 1 d . . . . .
H43 H 0.985723 0.242114 0.209745 0.053 Uiso 1 1 calc R U . . .
C44 C 1.1328(5) 0.2862(2) 0.2177(3) 0.0442(12) Uani 1 1 d . . . . .
H44 H 1.184793 0.259241 0.206928 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1759(5) 0.3358(2) 0.2316(4) 0.0548(15) Uani 1 1 d . . . . .
H45 H 1.257833 0.342930 0.230371 0.066 Uiso 1 1 calc R U . . .
C46 C 1.1013(5) 0.3750(2) 0.2472(3) 0.0418(11) Uani 1 1 d . . . . .
H46 H 1.132060 0.408927 0.257133 0.050 Uiso 1 1 calc R U . . .
Cl5A Cl 0.9479(5) 0.34027(17) 0.9695(3) 0.0586(18) Uani 0.442(13) 1 d D . P A 1
Cl5B Cl 1.0183(11) 0.3574(4) 1.0061(7) 0.161(6) Uani 0.558(13) 1 d D . P A 2
Cl50 Cl 1.0272(2) 0.45004(10) 0.93843(14) 0.1003(8) Uani 1 1 d D . . . .
C100 C 1.0012(8) 0.3855(2) 0.9073(6) 0.090(3) Uani 1 1 d D . . . .
P2 P 0.62394(12) 0.38426(5) 0.78133(7) 0.0324(3) Uani 1 1 d . . . . .
F1 F 0.5255(3) 0.35252(12) 0.72229(17) 0.0430(7) Uani 1 1 d . . . . .
F2 F 0.6105(4) 0.34552(17) 0.8510(2) 0.0825(12) Uani 1 1 d . . . . .
F3 F 0.7255(3) 0.34970(14) 0.7542(3) 0.0675(9) Uani 1 1 d . . . . .
F4 F 0.7225(3) 0.41689(13) 0.83826(16) 0.0475(7) Uani 1 1 d . . . . .
F5 F 0.6362(3) 0.42366(12) 0.71063(16) 0.0454(7) Uani 1 1 d . . . . .
F6 F 0.5223(3) 0.41954(16) 0.8063(2) 0.0685(10) 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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Pt1 Cl1 87.12(4) . . ?
C2 Pt1 Cl1 177.09(13) . . ?
C2 Pt1 P1 92.08(13) . . ?
C2 Pt1 C19 92.69(18) . . ?
C19 Pt1 Cl1 88.26(13) . . ?
C19 Pt1 P1 174.38(13) . . ?
C29 P1 Pt1 115.77(16) . . ?
C29 P1 C35 101.7(2) . . ?
C29 P1 C41 106.7(2) . . ?
C35 P1 Pt1 115.53(14) . . ?
C35 P1 C41 109.7(2) . . ?
C41 P1 Pt1 107.06(15) . . ?
C2 N1 C9 110.2(3) . . ?
C2 N1 C10 124.9(4) . . ?
C9 N1 C10 124.5(4) . . ?
C2 N3 H3 124.9 . . ?
C2 N3 C4 110.2(4) . . ?
C4 N3 H3 124.9 . . ?
C19 N18 C17 124.6(3) . . ?
C19 N18 C22 110.3(4) . . ?
C22 N18 C17 124.3(4) . . ?
C19 N20 C21 109.7(4) . . ?
C19 N20 C23 126.1(4) . . ?
C21 N20 C23 124.1(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 H1C 109.5 . . ?
N1 C2 Pt1 126.9(3) . . ?
N1 C2 N3 107.1(4) . . ?
N3 C2 Pt1 125.8(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C3 H3A 109.5 . . ?
C26 C3 H3B 109.5 . . ?
C26 C3 H3C 109.5 . . ?
N3 C4 C5 130.9(5) . . ?
N3 C4 C9 107.1(4) . . ?
C9 C4 C5 122.0(5) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 H5 121.9 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 H8 121.4 . . ?
C4 C9 N1 105.3(4) . . ?
C8 C9 N1 133.2(4) . . ?
C8 C9 C4 121.3(4) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 C11 113.9(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 123.7(4) . . ?
C16 C11 C10 117.7(4) . . ?
C16 C11 C12 118.5(4) . . ?
C11 C12 C17 124.9(4) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C17 116.1(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
N18 C17 C12 110.3(4) . . ?
N18 C17 H17A 109.6 . . ?
N18 C17 H17B 109.6 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N18 C19 Pt1 124.9(3) . . ?
N18 C19 N20 105.9(4) . . ?
N20 C19 Pt1 128.2(3) . . ?
N20 C21 H21 126.2 . . ?
C22 C21 N20 107.7(4) . . ?
C22 C21 H21 126.2 . . ?
N18 C22 H22 126.8 . . ?
C21 C22 N18 106.4(4) . . ?
C21 C22 H22 126.8 . . ?
C24 C23 N20 118.4(5) . . ?
C24 C23 C24' 122.8(5) . . ?
C24' C23 N20 118.7(5) . . ?
C23 C24 C1 123.4(5) . . ?
C23 C24 C25 116.7(6) . . ?
C25 C24 C1 119.8(6) . . ?
C23 C24' C28' 122.3(6) . . ?
C25' C24' C23 116.7(6) . . ?
C25' C24' C28' 120.9(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C24' C25' H25' 118.5 . . ?
C26 C25' C24' 123.0(7) . . ?
C26 C25' H25' 118.5 . . ?
C25 C26 C3 119.2(8) . . ?
C25' C26 C3 121.4(8) . . ?
C25' C26 C25 119.3(6) . . ?
C24' C28' H28A 109.5 . . ?
C24' C28' H28B 109.5 . . ?
C24' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C30 C29 P1 123.3(4) . . ?
C30 C29 C34 118.6(4) . . ?
C34 C29 P1 117.9(3) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P1 119.8(3) . . ?
C40 C35 P1 120.7(3) . . ?
C40 C35 C36 119.3(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(5) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P1 116.7(4) . . ?
C42 C41 C46 118.5(4) . . ?
C46 C41 P1 124.7(4) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
Cl5A C100 Cl50 120.7(6) . . ?
Cl50 C100 Cl5B 96.6(6) . . ?
F2 P2 F1 90.14(19) . . ?
F2 P2 F3 91.2(3) . . ?
F2 P2 F4 91.38(19) . . ?
F2 P2 F5 179.4(3) . . ?
F2 P2 F6 90.3(3) . . ?
F3 P2 F1 89.7(2) . . ?
F3 P2 F4 90.2(2) . . ?
F3 P2 F5 89.3(2) . . ?
F4 P2 F1 178.49(17) . . ?
F4 P2 F5 88.91(16) . . ?
F5 P2 F1 89.57(16) . . ?
F6 P2 F1 89.95(19) . . ?
F6 P2 F3 178.5(2) . . ?
F6 P2 F4 90.07(19) . . ?
F6 P2 F5 89.3(2) . . ?
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 2.3571(11) . ?
Pt1 P1 2.2958(11) . ?
Pt1 C2 1.973(5) . ?
Pt1 C19 2.035(4) . ?
P1 C29 1.807(4) . ?
P1 C35 1.816(5) . ?
P1 C41 1.818(5) . ?
N1 C2 1.345(6) . ?
N1 C9 1.410(6) . ?
N1 C10 1.465(5) . ?
N3 H3 0.8800 . ?
N3 C2 1.347(5) . ?
N3 C4 1.386(6) . ?
N18 C17 1.474(6) . ?
N18 C19 1.345(5) . ?
N18 C22 1.381(6) . ?
N20 C19 1.349(6) . ?
N20 C21 1.375(6) . ?
N20 C23 1.445(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C24 1.509(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C26 1.527(10) . ?
C4 C5 1.388(7) . ?
C4 C9 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(6) . ?
C11 C12 1.402(6) . ?
C11 C16 1.401(6) . ?
C12 C13 1.393(6) . ?
C12 C17 1.498(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.343(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 C24' 1.401(8) . ?
C24 C25 1.395(8) . ?
C24' C25' 1.382(9) . ?
C24' C28' 1.475(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(10) . ?
C25' H25' 0.9500 . ?
C25' C26 1.335(11) . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C29 C30 1.379(7) . ?
C29 C34 1.399(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.350(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 C40 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(7) . ?
C41 C46 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(7) . ?
C46 H46 0.9500 . ?
Cl5A C100 1.746(7) . ?
Cl5B C100 1.810(9) . ?
Cl50 C100 1.763(7) . ?
P2 F1 1.602(3) . ?
P2 F2 1.575(3) . ?
P2 F3 1.583(4) . ?
P2 F4 1.596(3) . ?
P2 F5 1.597(3) . ?
P2 F6 1.579(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 C29 C30 -103.5(5) . . . . ?
Pt1 P1 C29 C34 71.3(4) . . . . ?
Pt1 P1 C35 C36 -3.9(4) . . . . ?
Pt1 P1 C35 C40 -179.5(3) . . . . ?
Pt1 P1 C41 C42 41.2(4) . . . . ?
Pt1 P1 C41 C46 -136.5(4) . . . . ?
P1 C29 C30 C31 175.1(5) . . . . ?
P1 C29 C34 C33 -175.6(4) . . . . ?
P1 C35 C36 C37 -176.8(3) . . . . ?
P1 C35 C40 C39 178.1(4) . . . . ?
P1 C41 C42 C43 -178.9(4) . . . . ?
P1 C41 C46 C45 178.6(5) . . . . ?
N1 C10 C11 C12 102.2(5) . . . . ?
N1 C10 C11 C16 -81.2(5) . . . . ?
N3 C4 C5 C6 -176.8(6) . . . . ?
N3 C4 C9 N1 -0.2(5) . . . . ?
N3 C4 C9 C8 175.8(5) . . . . ?
N20 C21 C22 N18 -0.5(7) . . . . ?
N20 C23 C24 C1 2.3(8) . . . . ?
N20 C23 C24 C25 -175.4(5) . . . . ?
N20 C23 C24' C25' 175.5(6) . . . . ?
N20 C23 C24' C28' -4.1(9) . . . . ?
C1 C24 C25 C26 -177.6(7) . . . . ?
C2 N1 C9 C4 1.8(5) . . . . ?
C2 N1 C9 C8 -173.5(5) . . . . ?
C2 N1 C10 C11 -100.6(5) . . . . ?
C2 N3 C4 C5 175.7(6) . . . . ?
C2 N3 C4 C9 -1.4(6) . . . . ?
C4 N3 C2 Pt1 -172.7(4) . . . . ?
C4 N3 C2 N1 2.5(5) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C5 C4 C9 N1 -177.6(6) . . . . ?
C5 C4 C9 C8 -1.7(9) . . . . ?
C5 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C9 -2.4(9) . . . . ?
C7 C8 C9 N1 177.5(5) . . . . ?
C7 C8 C9 C4 2.9(8) . . . . ?
C9 N1 C2 Pt1 172.4(3) . . . . ?
C9 N1 C2 N3 -2.7(5) . . . . ?
C9 N1 C10 C11 86.5(5) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
C10 N1 C2 Pt1 -1.3(6) . . . . ?
C10 N1 C2 N3 -176.5(4) . . . . ?
C10 N1 C9 C4 175.6(4) . . . . ?
C10 N1 C9 C8 0.3(8) . . . . ?
C10 C11 C12 C13 175.9(4) . . . . ?
C10 C11 C12 C17 -5.1(6) . . . . ?
C10 C11 C16 C15 -178.1(4) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C11 C12 C17 N18 -94.6(5) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C12 C17 N18 84.4(4) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 1.7(7) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C16 C11 C12 C17 178.3(4) . . . . ?
C17 N18 C19 Pt1 20.3(6) . . . . ?
C17 N18 C19 N20 -170.4(4) . . . . ?
C17 N18 C22 C21 170.8(5) . . . . ?
C17 C12 C13 C14 -176.9(4) . . . . ?
C19 N18 C17 C12 92.5(5) . . . . ?
C19 N18 C22 C21 0.3(7) . . . . ?
C19 N20 C21 C22 0.5(7) . . . . ?
C19 N20 C23 C24 -87.7(7) . . . . ?
C19 N20 C23 C24' 96.1(7) . . . . ?
C21 N20 C19 Pt1 168.5(4) . . . . ?
C21 N20 C19 N18 -0.3(6) . . . . ?
C21 N20 C23 C24 90.3(7) . . . . ?
C21 N20 C23 C24' -85.9(7) . . . . ?
C22 N18 C17 C12 -76.7(5) . . . . ?
C22 N18 C19 Pt1 -169.3(4) . . . . ?
C22 N18 C19 N20 0.0(6) . . . . ?
C23 N20 C19 Pt1 -13.2(8) . . . . ?
C23 N20 C19 N18 177.9(5) . . . . ?
C23 N20 C21 C22 -177.8(5) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C23 C24' C25' C26 -0.3(12) . . . . ?
C24 C23 C24' C25' -0.5(9) . . . . ?
C24 C23 C24' C28' 179.9(6) . . . . ?
C24 C25 C26 C3 177.6(9) . . . . ?
C24 C25 C26 C25' -1.0(14) . . . . ?
C24' C23 C24 C1 178.3(6) . . . . ?
C24' C23 C24 C25 0.6(9) . . . . ?
C24' C25' C26 C3 -177.4(9) . . . . ?
C24' C25' C26 C25 1.1(14) . . . . ?
C28' C24' C25' C26 179.2(8) . . . . ?
C29 P1 C35 C36 122.3(4) . . . . ?
C29 P1 C35 C40 -53.3(4) . . . . ?
C29 P1 C41 C42 -83.3(4) . . . . ?
C29 P1 C41 C46 99.0(5) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C30 C29 C34 C33 -0.6(8) . . . . ?
C30 C31 C32 C33 1.0(11) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C32 C33 C34 C29 1.0(9) . . . . ?
C34 C29 C30 C31 0.3(9) . . . . ?
C35 P1 C29 C30 130.5(5) . . . . ?
C35 P1 C29 C34 -54.7(4) . . . . ?
C35 P1 C41 C42 167.3(4) . . . . ?
C35 P1 C41 C46 -10.4(5) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C35 C40 C39 2.5(7) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C38 C39 C40 C35 -2.1(7) . . . . ?
C40 C35 C36 C37 -1.1(7) . . . . ?
C41 P1 C29 C30 15.6(5) . . . . ?
C41 P1 C29 C34 -169.7(4) . . . . ?
C41 P1 C35 C36 -125.0(4) . . . . ?
C41 P1 C35 C40 59.4(4) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C41 C46 C45 1.0(8) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C43 C44 C45 C46 0.1(10) . . . . ?
C44 C45 C46 C41 -0.5(10) . . . . ?
C46 C41 C42 C43 -1.0(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.169 0.274 0.531 160.5 40.3 '1 C4H10O'
2 -0.169 0.726 0.469 160.5 35.5 '1 C4H10O'
3 0.331 0.774 0.969 160.5 36.6 '1 C4H10O'
4 0.669 0.226 0.031 160.5 39.1 '1 C4H10O'
