#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126037.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_7126037
loop_
_publ_author_name
'Das, Mainak'
'Chitranshi, Sangya'
'Murugavel, M.'
'Adinarayana, B.'
'Suresh, Cherumuttathu H.'
'Srinivasan, A.'
_publ_section_title
;
 Isosmaragdyrin with an N₃C₂ core: stabilization of
 Rh(i) and organo-Pt(ii) complexes.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3551
_journal_page_last               3554
_journal_paper_doi               10.1039/d0cc00214c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C52 H37 Cl F5 N3 Pt'
_chemical_formula_sum            'C52 H37 Cl F5 N3 Pt'
_chemical_formula_weight         1029.41
_chemical_name_systematic        Py-ism-Pt
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.548(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6392(15)
_cell_length_b                   8.7956(4)
_cell_length_c                   37.084(2)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    299.2(4)
_cell_measurement_theta_max      72.9830
_cell_measurement_theta_min      3.7860
_cell_volume                     10300.2(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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_environment      air
_diffrn_ambient_temperature      299.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -10.00   0.50   20.00    --    0.00 139.00  21.00   96
  2  ω    -53.00  -6.00   0.50   20.00    --    0.00 130.00-152.00   94
  3  ω     40.00 121.00   0.50   20.00    --  102.08-130.00 135.00  162
  4  ω     80.00 105.00   0.50   20.00    --  102.08  77.00 -60.00   50
  5  ω     92.00 164.00   0.50   20.00    --  102.08 130.00-152.00  144
  6  ω     86.00 163.00   0.50   20.00    --  102.08 139.00  21.00  154
  7  ω     -1.00  65.00   0.50   20.00    --    0.00  37.00  30.00  132
  8  ω     -1.00  67.00   0.50   20.00    --    0.00  19.00-150.00  136
  9  ω     -1.00  65.00   0.50   20.00    --    0.00  37.00 -30.00  132
 10  ω     36.00 103.00   0.50   20.00    --  102.08 -30.00   0.00  134
 11  ω     36.00 103.00   0.50   20.00    --  102.08 -30.00  60.00  134
 12  ω     34.00 104.00   0.50   20.00    --  102.08 -15.00 -60.00  140
 13  ω     80.00 162.00   0.50   20.00    --  102.08  77.00 -60.00  164
 14  ω    136.00 162.00   0.50   20.00    --  102.08  77.00 -60.00   52
 15  ω     41.00 114.00   0.50   20.00    --  102.08 -61.00 120.00  146
 16  ω     43.00 108.00   0.50   20.00    --  102.08 -61.00 -90.00  130
 17  ω    104.00 130.00   0.50   20.00    --  102.08  15.00 -30.00   52
 18  ω    142.00 168.00   0.50   20.00    --  102.08  15.00 -30.00   52
 19  ω     47.00 105.00   0.50   20.00    --  102.08 -45.00 -90.00  116
 20  ω     91.00 146.00   0.50   20.00    --  102.08  61.00 120.00  110
 21  ω     40.00 105.00   0.50   20.00    --  102.08 -45.00   0.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0060739000
_diffrn_orient_matrix_UB_12      -0.0221794000
_diffrn_orient_matrix_UB_13      -0.0411962000
_diffrn_orient_matrix_UB_21      -0.0314692000
_diffrn_orient_matrix_UB_22      -0.1302459000
_diffrn_orient_matrix_UB_23      0.0057058000
_diffrn_orient_matrix_UB_31      -0.0368376000
_diffrn_orient_matrix_UB_32      0.1148133000
_diffrn_orient_matrix_UB_33      -0.0015023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39416
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.565
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             4593
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.212
_refine_diff_density_max         4.556
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0907
_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)+(0.1740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5832
_reflns_number_total             9420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00214c2.cif
_cod_data_source_block           as-py-ism-pt
_cod_depositor_comments
;
Adding full bibliography for 7126036--7126038.cif.

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C400 H344 Cl F72 N80 Pt8'
_cod_original_formula_weight         9235.70
_cod_original_formula_moiety         '8(C52 H37 Cl F5 N3 Pt)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        10300.1(9)
_cod_database_code               7126037
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C400 H344 F72 N80 Pt8 Cl1 '
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
013085c9cd18619bfad3b8ad8e28dbbdba0002520a8
;
_diffrn_oxdiff_ac3_digest_hkl
;
01a1dff715459eb1e63657cee42954f106c416
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C13(H13), C14(H14), C20(H20), C4(H4), C42(H42), C31(H31),
 C9(H9), C28(H28), C23(H23), C40(H40), C18(H18), C33(H33), C3(H3), C2(H2),
 C19(H19), C25(H25), C24(H24)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.935
_oxdiff_exptl_absorpt_empirical_full_min 0.291
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.34903(2) -0.07115(5) 0.39832(2) 0.0642(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40599(10) -0.1505(4) 0.36217(9) 0.0799(8) Uani 1 1 d . . . . .
F1 F 0.4236(3) 0.4416(9) 0.4607(2) 0.093(2) Uani 1 1 d . . . . .
F5 F 0.5154(2) 0.2959(10) 0.3716(2) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.5685(2) 0.5216(11) 0.3937(3) 0.107(3) Uani 1 1 d . . . . .
N2 N 0.3928(3) 0.0411(9) 0.4313(2) 0.058(2) Uani 1 1 d . . . . .
F2 F 0.4770(3) 0.6689(11) 0.4815(2) 0.122(3) Uani 1 1 d . . . . .
N3 N 0.2981(3) -0.1707(10) 0.3686(3) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.3956(3) 0.1941(11) 0.3441(2) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.389927 0.099699 0.347413 0.082 Uiso 1 1 calc R . . . .
F3 F 0.5487(3) 0.7079(12) 0.4484(3) 0.130(3) Uani 1 1 d . . . . .
C7 C 0.3923(3) 0.0026(13) 0.4690(3) 0.062(3) Uani 1 1 d . . . . .
C47 C 0.4672(4) 0.3595(14) 0.4149(3) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.3644(4) -0.0344(13) 0.5278(3) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.3583(4) -0.0231(14) 0.4877(3) 0.063(3) Uani 1 1 d . . . . .
C48 C 0.4585(4) 0.4591(15) 0.4431(3) 0.069(3) Uani 1 1 d . . . . .
C27 C 0.3066(4) -0.0687(13) 0.4348(5) 0.082(4) Uani 1 1 d . . . . .
C8 C 0.4344(4) 0.0421(14) 0.4841(3) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.445301 0.018641 0.507307 0.080 Uiso 1 1 calc R . . . .
C26 C 0.2639(4) -0.1968(15) 0.3880(4) 0.084(4) Uani 1 1 d . . . . .
C13 C 0.4180(4) 0.4332(13) 0.3526(3) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.430207 0.518924 0.363627 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3153(4) -0.0445(12) 0.4723(3) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.3982(4) 0.4291(13) 0.3193(3) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.394930 0.511542 0.303628 0.081 Uiso 1 1 calc R . . . .
C10 C 0.4266(3) 0.1229(13) 0.4268(2) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.4360(3) 0.2431(13) 0.4016(3) 0.060(3) Uani 1 1 d . . . . .
C22 C 0.2968(4) -0.2284(13) 0.3341(4) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.3239(4) -0.1671(14) 0.3067(4) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.3748(4) -0.1773(16) 0.5441(3) 0.076(3) Uani 1 1 d . . . . .
C43 C 0.3147(4) 0.3614(16) 0.2383(3) 0.079(3) Uani 1 1 d . . . . .
C15 C 0.3831(4) 0.2778(13) 0.3117(3) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.3361(5) -0.2553(16) 0.2777(5) 0.097(5) Uani 1 1 d . . . . .
H20 H 0.329759 -0.358552 0.277003 0.117 Uiso 1 1 calc R . . . .
C1 C 0.2675(4) -0.1292(17) 0.4241(4) 0.081(4) Uani 1 1 d . . . . .
C38 C 0.3586(5) 0.3138(15) 0.2488(3) 0.081(4) Uani 1 1 d . . . . .
C49 C 0.4856(5) 0.5771(16) 0.4536(4) 0.087(4) Uani 1 1 d . . . . .
C39 C 0.3906(4) 0.3600(16) 0.2274(3) 0.077(3) Uani 1 1 d . . . . .
C4 C 0.2812(4) -0.0474(15) 0.4943(4) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.286299 -0.025442 0.518670 0.095 Uiso 1 1 calc R . . . .
C12 C 0.4172(4) 0.2820(13) 0.3686(3) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.3089(5) 0.4484(14) 0.2074(4) 0.082(4) Uani 1 1 d . . . . .
H42 H 0.281624 0.480837 0.200368 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3803(4) -0.1854(16) 0.5808(4) 0.085(4) Uani 1 1 d . . . . .
H31 H 0.386243 -0.280000 0.591117 0.102 Uiso 1 1 calc R . . . .
C34 C 0.3606(4) 0.0941(14) 0.5497(4) 0.071(3) Uani 1 1 d . . . . .
C52 C 0.5049(4) 0.3843(15) 0.3998(3) 0.071(3) Uani 1 1 d . . . . .
C9 C 0.4539(4) 0.1137(16) 0.4605(3) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.481098 0.153874 0.463854 0.085 Uiso 1 1 calc R . . . .
C46 C 0.2799(5) 0.3163(16) 0.2612(4) 0.087(4) Uani 1 1 d . . . . .
H46A H 0.278490 0.207455 0.262515 0.131 Uiso 1 1 calc GR . . . .
H46B H 0.253523 0.355292 0.250924 0.131 Uiso 1 1 calc GR . . . .
H46C H 0.285285 0.357127 0.285086 0.131 Uiso 1 1 calc GR . . . .
C51 C 0.5323(4) 0.5031(16) 0.4097(4) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.3655(4) 0.2203(14) 0.2813(3) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.3336(4) -0.0155(14) 0.3071(3) 0.072(3) Uani 1 1 d . . . . .
H28 H 0.326178 0.043432 0.326515 0.087 Uiso 1 1 calc R . . . .
C50 C 0.5226(5) 0.5974(15) 0.4375(4) 0.085(4) Uani 1 1 d . . . . .
C23 C 0.2651(5) -0.3336(19) 0.3231(4) 0.098(4) Uani 1 1 d . . . . .
H23 H 0.266320 -0.382500 0.300914 0.117 Uiso 1 1 calc R . . . .
C40 C 0.3795(7) 0.4472(16) 0.1961(4) 0.099(5) Uani 1 1 d . . . . .
H40 H 0.400909 0.476401 0.181442 0.118 Uiso 1 1 calc R . . . .
C18 C 0.3653(5) -0.0334(17) 0.2499(4) 0.091(4) Uani 1 1 d . . . . .
H18 H 0.377847 0.012081 0.230628 0.109 Uiso 1 1 calc R . . . .
C35 C 0.3801(4) -0.3178(14) 0.5219(4) 0.082(4) Uani 1 1 d . . . . .
H35A H 0.363446 -0.308816 0.499446 0.123 Uiso 1 1 calc GR . . . .
H35B H 0.370989 -0.404940 0.534859 0.123 Uiso 1 1 calc GR . . . .
H35C H 0.409434 -0.329425 0.517026 0.123 Uiso 1 1 calc GR . . . .
C33 C 0.3663(5) 0.0777(18) 0.5865(4) 0.092(5) Uani 1 1 d . . . . .
H33 H 0.362508 0.162466 0.600986 0.111 Uiso 1 1 calc R . . . .
C3 C 0.2406(4) -0.0809(17) 0.4819(5) 0.096(5) Uani 1 1 d . . . . .
H3 H 0.218267 -0.072691 0.497032 0.115 Uiso 1 1 calc R . . . .
C41 C 0.3408(7) 0.4886(18) 0.1868(4) 0.093(4) Uani 1 1 d . . . . .
C32 C 0.3776(5) -0.063(2) 0.6037(4) 0.087(4) Uani 1 1 d . . . . .
C17 C 0.3543(4) 0.0539(14) 0.2790(3) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.2337(4) -0.1272(18) 0.4466(5) 0.091(4) Uani 1 1 d . . . . .
H2 H 0.206777 -0.156773 0.437810 0.109 Uiso 1 1 calc R . . . .
C19 C 0.3577(7) -0.189(2) 0.2496(5) 0.122(6) Uani 1 1 d . . . . .
H19 H 0.366856 -0.249465 0.231008 0.147 Uiso 1 1 calc R . . . .
C25 C 0.2312(4) -0.297(2) 0.3763(5) 0.105(5) Uani 1 1 d . . . . .
H25 H 0.208667 -0.314446 0.390705 0.125 Uiso 1 1 calc R . . . .
C24 C 0.2325(6) -0.365(2) 0.3445(6) 0.118(6) Uani 1 1 d . . . . .
H24 H 0.211512 -0.433784 0.336828 0.142 Uiso 1 1 calc R . . . .
C37 C 0.3507(5) 0.2477(15) 0.5334(4) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.376501 0.296668 0.527537 0.145 Uiso 1 1 calc GR . . . .
H37B H 0.336568 0.308966 0.550373 0.145 Uiso 1 1 calc GR . . . .
H37C H 0.332622 0.235440 0.511803 0.145 Uiso 1 1 calc GR . . . .
C44 C 0.4360(5) 0.314(3) 0.2373(5) 0.122(6) Uani 1 1 d . . . . .
H44A H 0.447515 0.377622 0.256443 0.184 Uiso 1 1 calc GR . . . .
H44B H 0.452506 0.324901 0.216549 0.184 Uiso 1 1 calc GR . . . .
H44C H 0.436736 0.209731 0.245052 0.184 Uiso 1 1 calc GR . . . .
C36 C 0.3834(7) -0.072(2) 0.6442(4) 0.129(7) Uani 1 1 d . . . . .
H36A H 0.370630 -0.163526 0.652402 0.193 Uiso 1 1 calc GR . . . .
H36B H 0.370071 0.014426 0.654699 0.193 Uiso 1 1 calc GR . . . .
H36C H 0.413027 -0.071804 0.651423 0.193 Uiso 1 1 calc GR . . . .
C45 C 0.3313(9) 0.588(2) 0.1533(4) 0.152(9) Uani 1 1 d . . . . .
H45A H 0.326781 0.523890 0.132436 0.228 Uiso 1 1 calc GR . . . .
H45B H 0.354891 0.654042 0.150081 0.228 Uiso 1 1 calc GR . . . .
H45C H 0.306410 0.647220 0.156470 0.228 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N2 Pt1 Cl1 88.3(2) . . ?
N2 Pt1 N3 172.1(4) . . ?
N3 Pt1 Cl1 99.4(3) . . ?
C27 Pt1 Cl1 162.0(4) . . ?
C27 Pt1 N2 92.8(5) . . ?
C27 Pt1 N3 80.3(5) . . ?
C7 N2 Pt1 114.9(6) . . ?
C10 N2 Pt1 135.9(7) . . ?
C10 N2 C7 108.1(9) . . ?
C26 N3 Pt1 113.9(9) . . ?
C26 N3 C22 116.9(10) . . ?
C22 N3 Pt1 128.6(8) . . ?
C15 N1 H1 124.2 . . ?
C12 N1 H1 124.2 . . ?
C12 N1 C15 111.7(10) . . ?
N2 C7 C8 104.7(9) . . ?
C6 C7 N2 127.0(10) . . ?
C6 C7 C8 126.0(11) . . ?
C48 C47 C11 121.3(10) . . ?
C52 C47 C48 115.0(10) . . ?
C52 C47 C11 123.5(10) . . ?
C30 C29 C6 119.6(10) . . ?
C34 C29 C6 120.9(11) . . ?
C34 C29 C30 119.5(12) . . ?
C7 C6 C29 118.2(11) . . ?
C7 C6 C5 125.5(10) . . ?
C5 C6 C29 116.3(9) . . ?
F1 C48 C47 120.2(10) . . ?
F1 C48 C49 117.8(11) . . ?
C49 C48 C47 122.0(11) . . ?
C5 C27 Pt1 125.3(9) . . ?
C1 C27 Pt1 115.8(12) . . ?
C1 C27 C5 117.2(13) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 C7 109.0(11) . . ?
C9 C8 H8 125.5 . . ?
N3 C26 C1 113.4(10) . . ?
N3 C26 C25 122.5(15) . . ?
C25 C26 C1 123.5(14) . . ?
C14 C13 H13 125.4 . . ?
C14 C13 C12 109.2(10) . . ?
C12 C13 H13 125.4 . . ?
C27 C5 C6 121.8(10) . . ?
C4 C5 C6 120.8(11) . . ?
C4 C5 C27 117.4(11) . . ?
C13 C14 H14 125.3 . . ?
C13 C14 C15 109.4(10) . . ?
C15 C14 H14 125.3 . . ?
N2 C10 C11 133.1(9) . . ?
N2 C10 C9 107.7(9) . . ?
C11 C10 C9 116.8(9) . . ?
C10 C11 C47 116.5(9) . . ?
C12 C11 C47 111.5(9) . . ?
C12 C11 C10 131.3(10) . . ?
N3 C22 C21 121.5(10) . . ?
N3 C22 C23 119.5(13) . . ?
C23 C22 C21 118.4(13) . . ?
C20 C21 C22 121.8(13) . . ?
C28 C21 C22 119.3(12) . . ?
C28 C21 C20 118.5(13) . . ?
C29 C30 C35 121.7(11) . . ?
C31 C30 C29 118.8(13) . . ?
C31 C30 C35 119.6(13) . . ?
C38 C43 C46 119.2(12) . . ?
C42 C43 C38 116.9(13) . . ?
C42 C43 C46 123.9(14) . . ?
C14 C15 N1 103.9(9) . . ?
C16 C15 N1 126.3(11) . . ?
C16 C15 C14 129.5(11) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(13) . . ?
C19 C20 H20 119.7 . . ?
C27 C1 C26 115.9(12) . . ?
C27 C1 C2 121.9(15) . . ?
C2 C1 C26 122.1(13) . . ?
C39 C38 C43 118.2(12) . . ?
C39 C38 C16 124.0(13) . . ?
C16 C38 C43 117.9(12) . . ?
F2 C49 C48 120.8(12) . . ?
F2 C49 C50 118.5(13) . . ?
C50 C49 C48 120.6(12) . . ?
C38 C39 C40 118.3(15) . . ?
C38 C39 C44 119.9(13) . . ?
C40 C39 C44 121.8(14) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 C5 123.7(14) . . ?
C3 C4 H4 118.2 . . ?
N1 C12 C13 105.8(10) . . ?
N1 C12 C11 129.2(11) . . ?
C11 C12 C13 124.9(10) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 C43 123.2(15) . . ?
C41 C42 H42 118.4 . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124.3(13) . . ?
C32 C31 H31 117.8 . . ?
C29 C34 C37 120.9(12) . . ?
C33 C34 C29 118.7(12) . . ?
C33 C34 C37 120.3(12) . . ?
F5 C52 C47 119.0(11) . . ?
F5 C52 C51 117.1(10) . . ?
C47 C52 C51 123.8(11) . . ?
C8 C9 C10 109.0(11) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F4 C51 C52 120.8(12) . . ?
F4 C51 C50 119.9(12) . . ?
C50 C51 C52 119.2(11) . . ?
C15 C16 C38 121.2(11) . . ?
C15 C16 C17 120.3(10) . . ?
C38 C16 C17 118.4(10) . . ?
C21 C28 H28 119.0 . . ?
C21 C28 C17 122.0(12) . . ?
C17 C28 H28 119.0 . . ?
F3 C50 C49 120.1(14) . . ?
F3 C50 C51 120.7(13) . . ?
C49 C50 C51 119.3(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(16) . . ?
C24 C23 H23 119.6 . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(16) . . ?
C41 C40 H40 118.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(15) . . ?
C19 C18 H18 120.0 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C33 H33 118.4 . . ?
C34 C33 C32 123.2(13) . . ?
C32 C33 H33 118.4 . . ?
C4 C3 H3 120.9 . . ?
C4 C3 C2 118.1(13) . . ?
C2 C3 H3 120.9 . . ?
C42 C41 C45 119.4(19) . . ?
C40 C41 C42 120.0(14) . . ?
C40 C41 C45 120.5(18) . . ?
C31 C32 C33 115.3(13) . . ?
C31 C32 C36 124.3(15) . . ?
C33 C32 C36 120.2(15) . . ?
C28 C17 C16 119.8(10) . . ?
C18 C17 C16 121.0(13) . . ?
C18 C17 C28 119.2(12) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(12) . . ?
C3 C2 H2 120.3 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(14) . . ?
C18 C19 H19 120.3 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.7(16) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(16) . . ?
C25 C24 H24 120.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 2.415(3) . ?
Pt1 N2 2.045(9) . ?
Pt1 N3 2.086(9) . ?
Pt1 C27 1.965(15) . ?
F1 C48 1.326(13) . ?
F5 C52 1.359(13) . ?
F4 C51 1.334(13) . ?
N2 C7 1.437(14) . ?
N2 C10 1.307(13) . ?
F2 C49 1.354(15) . ?
N3 C26 1.356(16) . ?
N3 C22 1.376(16) . ?
N1 H1 0.8600 . ?
N1 C15 1.443(14) . ?
N1 C12 1.345(14) . ?
F3 C50 1.321(14) . ?
C7 C6 1.336(15) . ?
C7 C8 1.455(15) . ?
C47 C48 1.403(16) . ?
C47 C11 1.486(15) . ?
C47 C52 1.365(15) . ?
C29 C6 1.492(16) . ?
C29 C30 1.424(17) . ?
C29 C34 1.400(16) . ?
C6 C5 1.455(16) . ?
C48 C49 1.388(18) . ?
C27 C5 1.414(19) . ?
C27 C1 1.382(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.269(16) . ?
C26 C1 1.46(2) . ?
C26 C25 1.407(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(16) . ?
C13 C12 1.456(16) . ?
C5 C4 1.393(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.436(15) . ?
C10 C11 1.455(14) . ?
C10 C9 1.477(15) . ?
C11 C12 1.372(15) . ?
C22 C21 1.472(19) . ?
C22 C23 1.407(19) . ?
C21 C20 1.398(19) . ?
C21 C28 1.368(17) . ?
C30 C31 1.364(18) . ?
C30 C35 1.501(18) . ?
C43 C38 1.48(2) . ?
C43 C42 1.381(18) . ?
C43 C46 1.487(18) . ?
C15 C16 1.328(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.41(2) . ?
C1 C2 1.398(19) . ?
C38 C39 1.389(18) . ?
C38 C16 1.464(17) . ?
C49 C50 1.36(2) . ?
C39 C40 1.42(2) . ?
C39 C44 1.51(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.37(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.38(2) . ?
C34 C33 1.37(2) . ?
C34 C37 1.506(18) . ?
C52 C51 1.393(18) . ?
C9 H9 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 C50 1.372(19) . ?
C16 C17 1.506(16) . ?
C28 H28 0.9300 . ?
C28 C17 1.406(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.30(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(17) . ?
C18 C19 1.39(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.42(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.38(2) . ?
C41 C45 1.53(2) . ?
C32 C36 1.51(2) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.33(2) . ?
C24 H24 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.270 0.250 365.9 100.2 ?
2 0.000 -0.074 0.750 365.9 100.3 ?
3 0.250 -0.250 0.000 307.0 93.2 ?
4 0.250 0.250 0.500 307.0 93.2 ?
5 0.500 -0.252 0.750 365.9 100.3 ?
6 0.500 0.564 0.250 365.9 100.2 ?
7 0.750 0.750 0.500 307.0 93.2 ?
8 0.750 0.250 0.000 307.0 93.2 ?
