# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC_MZ_dypt_tmpobr_100K
_database_code_depnum_ccdc_archive 'CCDC 2084703'
loop_
_audit_author_name
_audit_author_address
'Mateusz Reczynski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H70 Br6 Dy2 N12 O14 P6 Pt3'
_chemical_formula_weight         2398.53

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8520(5)
_cell_length_b                   9.9587(6)
_cell_length_c                   17.7451(10)
_cell_angle_alpha                75.9180(10)
_cell_angle_beta                 86.7510(10)
_cell_angle_gamma                85.3870(10)
_cell_volume                     1682.00(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19791
_cell_measurement_theta_min      2.659
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    12.172
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19791
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7406
_reflns_number_gt                6446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+4.4068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7406
_refine_ls_number_parameters     337
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C11 C 0.4827(4) 0.1497(5) 0.1849(3) 0.0133(9) Uani 1 1 d . . . . .
C12 C 0.8039(5) -0.1291(5) 0.1892(3) 0.0202(10) Uani 1 1 d . . . . .
C13 C 0.7631(5) 0.1549(5) 0.1935(3) 0.0170(10) Uani 1 1 d . . . . .
C14 C 0.5117(5) -0.1344(5) 0.1742(3) 0.0170(10) Uani 1 1 d . . . . .
C21 C 0.0741(4) 0.4780(5) 0.3958(3) 0.0125(9) Uani 1 1 d . . . . .
C22 C 0.1209(4) 0.6539(5) 0.4961(2) 0.0124(9) Uani 1 1 d . . . . .
C311 C 0.2440(5) 0.0786(5) 0.4121(3) 0.0212(10) Uani 1 1 d . . . . .
H31A H 0.2372 -0.0074 0.4527 0.032 Uiso 1 1 calc R U . . .
H31B H 0.3375 0.0839 0.3902 0.032 Uiso 1 1 calc R U . . .
H31C H 0.2197 0.1584 0.4346 0.032 Uiso 1 1 calc R U . . .
C312 C 0.1758(6) -0.0711(5) 0.3016(3) 0.0218(11) Uani 1 1 d . . . . .
H31D H 0.1705 -0.1539 0.3446 0.033 Uiso 1 1 calc R U . . .
H31E H 0.1127 -0.0755 0.2617 0.033 Uiso 1 1 calc R U . . .
H31F H 0.2690 -0.0667 0.2791 0.033 Uiso 1 1 calc R U . . .
C313 C -0.0363(5) 0.0599(5) 0.3815(3) 0.0207(10) Uani 1 1 d . . . . .
H31G H -0.0357 -0.0261 0.4226 0.031 Uiso 1 1 calc R U . . .
H31H H -0.0642 0.1390 0.4039 0.031 Uiso 1 1 calc R U . . .
H31I H -0.1005 0.0554 0.3421 0.031 Uiso 1 1 calc R U . . .
C321 C 0.6548(5) 0.4931(6) 0.2865(3) 0.0248(11) Uani 1 1 d . . . . .
H32A H 0.7209 0.5003 0.3243 0.037 Uiso 1 1 calc R U . . .
H32B H 0.6872 0.4193 0.2608 0.037 Uiso 1 1 calc R U . . .
H32C H 0.6444 0.5815 0.2475 0.037 Uiso 1 1 calc R U . . .
C322 C 0.5223(6) 0.2965(6) 0.4075(3) 0.0325(13) Uani 1 1 d . . . . .
H32D H 0.5907 0.3083 0.4430 0.049 Uiso 1 1 calc R U . . .
H32E H 0.4368 0.2728 0.4369 0.049 Uiso 1 1 calc R U . . .
H32F H 0.5549 0.2217 0.3825 0.049 Uiso 1 1 calc R U . . .
C323 C 0.4433(5) 0.5864(6) 0.3848(3) 0.0248(12) Uani 1 1 d . . . . .
H32G H 0.5134 0.5912 0.4209 0.037 Uiso 1 1 calc R U . . .
H32H H 0.4314 0.6758 0.3469 0.037 Uiso 1 1 calc R U . . .
H32I H 0.3569 0.5650 0.4139 0.037 Uiso 1 1 calc R U . . .
C351 C 0.1404(6) 0.0968(6) 0.0983(3) 0.0266(12) Uani 1 1 d . . . . .
H35A H 0.1317 0.0375 0.0624 0.040 Uiso 1 1 calc R U . . .
H35B H 0.2247 0.0683 0.1265 0.040 Uiso 1 1 calc R U . . .
H35C H 0.0623 0.0876 0.1355 0.040 Uiso 1 1 calc R U . . .
C352 C 0.2831(5) 0.2833(6) -0.0249(3) 0.0292(12) Uani 1 1 d . . . . .
H35D H 0.2722 0.2195 -0.0580 0.044 Uiso 1 1 calc R U . . .
H35E H 0.2839 0.3784 -0.0571 0.044 Uiso 1 1 calc R U . . .
H35F H 0.3692 0.2582 0.0018 0.044 Uiso 1 1 calc R U . . .
C353 C -0.0087(5) 0.3130(5) -0.0062(3) 0.0212(11) Uani 1 1 d . . . . .
H35G H -0.0146 0.2484 -0.0395 0.032 Uiso 1 1 calc R U . . .
H35H H -0.0868 0.3047 0.0310 0.032 Uiso 1 1 calc R U . . .
H35I H -0.0093 0.4081 -0.0384 0.032 Uiso 1 1 calc R U . . .
Br11 Br 0.60942(5) -0.06218(5) 0.32878(3) 0.01948(10) Uani 1 1 d . . . . .
Br12 Br 0.66445(5) 0.08510(6) 0.04161(3) 0.02498(11) Uani 1 1 d . . . . .
Br21 Br 0.17844(5) 0.32733(5) 0.56473(3) 0.01690(10) Uani 1 1 d . . . . .
Dy3 Dy 0.21547(2) 0.41620(2) 0.20938(2) 0.00681(5) Uani 1 1 d . . . . .
N11 N 0.3973(4) 0.2330(4) 0.1871(2) 0.0132(8) Uani 1 1 d . . . . .
N12 N 0.9000(4) -0.2031(5) 0.1922(3) 0.0256(10) Uani 1 1 d . . . . .
N13 N 0.8287(4) 0.2435(4) 0.1952(3) 0.0220(9) Uani 1 1 d . . . . .
N14 N 0.4365(4) -0.2110(4) 0.1672(2) 0.0201(9) Uani 1 1 d . . . . .
N21 N 0.1151(4) 0.4625(4) 0.3365(2) 0.0146(8) Uani 1 1 d . . . . .
N22 N 0.1906(4) 0.7426(4) 0.4948(2) 0.0205(9) Uani 1 1 d . . . . .
O30 O -0.0264(3) 0.4755(3) 0.19451(18) 0.0134(6) Uani 1 1 d D . . . .
H30A H -0.0747 0.5168 0.2229 0.016 Uiso 1 1 d DR U . . .
H30B H -0.0662 0.4057 0.1921 0.016 Uiso 1 1 d DR U . . .
O31 O 0.1372(3) 0.2113(3) 0.27327(18) 0.0158(7) Uani 1 1 d . . . . .
O32 O 0.3901(3) 0.4419(4) 0.2790(2) 0.0218(8) Uani 1 1 d . . . . .
O33 O 0.1710(3) 0.6646(3) 0.18288(19) 0.0148(7) Uani 1 1 d D . . . .
H33A H 0.0992 0.7068 0.1948 0.018 Uiso 1 1 d DR U . . .
H33B H 0.2295 0.7223 0.1799 0.018 Uiso 1 1 d DR U . . .
O34 O 0.3846(3) 0.5362(3) 0.11151(19) 0.0193(7) Uani 1 1 d D . . . .
H34A H 0.4045 0.6118 0.1182 0.023 Uiso 1 1 d DR U . . .
H34B H 0.3941 0.5359 0.0645 0.023 Uiso 1 1 d DR U . . .
O35 O 0.1582(3) 0.3696(3) 0.09737(18) 0.0151(7) Uani 1 1 d . . . . .
P31 P 0.13057(12) 0.08048(12) 0.33737(7) 0.0120(2) Uani 1 1 d . . . . .
P32 P 0.49445(12) 0.45374(13) 0.33528(7) 0.0149(2) Uani 1 1 d . . . . .
P35 P 0.14485(12) 0.27233(13) 0.04514(7) 0.0137(2) Uani 1 1 d . . . . .
Pt1 Pt 0.64020(2) 0.00798(2) 0.18546(2) 0.01178(4) Uani 1 1 d . . . . .
Pt2 Pt 0.0000 0.5000 0.5000 0.00788(5) Uani 1 2 d S . P . .
O01 O 0.6225(6) 0.4159(6) 0.0507(4) 0.0663(16) Uani 1 1 d D . . . .
H01A H 0.617(8) 0.325(2) 0.066(5) 0.080 Uiso 1 1 d D U . . .
H01B H 0.544(5) 0.447(7) 0.069(5) 0.080 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N11 1.139(6) . ?
C11 Pt1 2.011(5) . ?
C12 N12 1.147(6) . ?
C12 Pt1 2.021(5) . ?
C13 N13 1.142(6) . ?
C13 Pt1 2.008(5) . ?
C14 N14 1.138(6) . ?
C14 Pt1 2.027(5) . ?
C21 N21 1.146(6) . ?
C21 Pt2 2.005(4) . ?
C22 N22 1.156(6) . ?
C22 Pt2 2.002(5) . ?
C311 P31 1.777(5) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 P31 1.790(5) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 P31 1.785(5) . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C321 P32 1.783(5) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 P32 1.779(5) . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 P32 1.783(5) . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C351 P35 1.776(5) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C352 P35 1.783(5) . ?
C352 H35D 0.9800 . ?
C352 H35E 0.9800 . ?
C352 H35F 0.9800 . ?
C353 P35 1.777(5) . ?
C353 H35G 0.9800 . ?
C353 H35H 0.9800 . ?
C353 H35I 0.9800 . ?
Br11 Pt1 2.4760(5) . ?
Br12 Pt1 2.4837(6) . ?
Br21 Pt2 2.4796(4) . ?
Dy3 O32 2.240(3) . ?
Dy3 O31 2.252(3) . ?
Dy3 O35 2.259(3) . ?
Dy3 O33 2.412(3) . ?
Dy3 O30 2.422(3) . ?
Dy3 O34 2.491(3) . ?
Dy3 N11 2.538(4) . ?
Dy3 N21 2.541(4) . ?
O30 H30A 0.8308 . ?
O30 H30B 0.8363 . ?
O31 P31 1.510(3) . ?
O32 P32 1.504(3) . ?
O33 H33A 0.8360 . ?
O33 H33B 0.8366 . ?
O34 H34A 0.8294 . ?
O34 H34B 0.8346 . ?
O35 P35 1.512(3) . ?
Pt2 C22 2.002(5) 2_566 ?
Pt2 C21 2.005(4) 2_566 ?
Pt2 Br21 2.4796(4) 2_566 ?
O01 H01A 0.88(2) . ?
O01 H01B 0.88(2) . ?

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
N11 C11 Pt1 176.4(4) . . ?
N12 C12 Pt1 177.2(4) . . ?
N13 C13 Pt1 176.3(5) . . ?
N14 C14 Pt1 177.9(4) . . ?
N21 C21 Pt2 178.4(4) . . ?
N22 C22 Pt2 179.2(4) . . ?
P31 C311 H31A 109.5 . . ?
P31 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
P31 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
P31 C312 H31D 109.5 . . ?
P31 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
P31 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
P31 C313 H31G 109.5 . . ?
P31 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
P31 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
P32 C321 H32A 109.5 . . ?
P32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
P32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
P32 C322 H32D 109.5 . . ?
P32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
P32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
P32 C323 H32G 109.5 . . ?
P32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
P32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
P35 C351 H35A 109.5 . . ?
P35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
P35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
P35 C352 H35D 109.5 . . ?
P35 C352 H35E 109.5 . . ?
H35D C352 H35E 109.5 . . ?
P35 C352 H35F 109.5 . . ?
H35D C352 H35F 109.5 . . ?
H35E C352 H35F 109.5 . . ?
P35 C353 H35G 109.5 . . ?
P35 C353 H35H 109.5 . . ?
H35G C353 H35H 109.5 . . ?
P35 C353 H35I 109.5 . . ?
H35G C353 H35I 109.5 . . ?
H35H C353 H35I 109.5 . . ?
O32 Dy3 O31 104.15(13) . . ?
O32 Dy3 O35 144.46(12) . . ?
O31 Dy3 O35 88.20(12) . . ?
O32 Dy3 O33 87.15(12) . . ?
O31 Dy3 O33 144.40(11) . . ?
O35 Dy3 O33 102.08(11) . . ?
O32 Dy3 O30 141.98(11) . . ?
O31 Dy3 O30 81.15(11) . . ?
O35 Dy3 O30 72.13(11) . . ?
O33 Dy3 O30 70.19(10) . . ?
O32 Dy3 O34 75.19(12) . . ?
O31 Dy3 O34 146.28(11) . . ?
O35 Dy3 O34 76.36(11) . . ?
O33 Dy3 O34 69.03(11) . . ?
O30 Dy3 O34 120.62(11) . . ?
O32 Dy3 N11 75.48(12) . . ?
O31 Dy3 N11 74.38(12) . . ?
O35 Dy3 N11 76.12(11) . . ?
O33 Dy3 N11 141.06(11) . . ?
O30 Dy3 N11 140.18(11) . . ?
O34 Dy3 N11 72.89(11) . . ?
O32 Dy3 N21 72.88(12) . . ?
O31 Dy3 N21 76.28(12) . . ?
O35 Dy3 N21 142.62(12) . . ?
O33 Dy3 N21 75.11(11) . . ?
O30 Dy3 N21 72.00(11) . . ?
O34 Dy3 N21 132.50(11) . . ?
N11 Dy3 N21 129.32(12) . . ?
C11 N11 Dy3 172.7(4) . . ?
C21 N21 Dy3 176.6(4) . . ?
Dy3 O30 H30A 124.1 . . ?
Dy3 O30 H30B 110.2 . . ?
H30A O30 H30B 107.3 . . ?
P31 O31 Dy3 156.2(2) . . ?
P32 O32 Dy3 172.2(2) . . ?
Dy3 O33 H33A 126.0 . . ?
Dy3 O33 H33B 125.6 . . ?
H33A O33 H33B 103.1 . . ?
Dy3 O34 H34A 114.3 . . ?
Dy3 O34 H34B 128.0 . . ?
H34A O34 H34B 110.1 . . ?
P35 O35 Dy3 152.6(2) . . ?
O31 P31 C311 111.5(2) . . ?
O31 P31 C313 112.3(2) . . ?
C311 P31 C313 107.5(2) . . ?
O31 P31 C312 111.5(2) . . ?
C311 P31 C312 107.2(2) . . ?
C313 P31 C312 106.4(2) . . ?
O32 P32 C322 111.9(2) . . ?
O32 P32 C323 111.6(2) . . ?
C322 P32 C323 107.1(3) . . ?
O32 P32 C321 111.0(2) . . ?
C322 P32 C321 107.0(3) . . ?
C323 P32 C321 107.9(2) . . ?
O35 P35 C351 112.2(2) . . ?
O35 P35 C353 111.3(2) . . ?
C351 P35 C353 106.3(3) . . ?
O35 P35 C352 111.0(2) . . ?
C351 P35 C352 108.2(3) . . ?
C353 P35 C352 107.7(3) . . ?
C13 Pt1 C11 87.53(18) . . ?
C13 Pt1 C12 89.79(19) . . ?
C11 Pt1 C12 176.99(19) . . ?
C13 Pt1 C14 177.65(19) . . ?
C11 Pt1 C14 90.70(17) . . ?
C12 Pt1 C14 92.02(18) . . ?
C13 Pt1 Br11 90.91(14) . . ?
C11 Pt1 Br11 88.10(13) . . ?
C12 Pt1 Br11 90.56(15) . . ?
C14 Pt1 Br11 90.58(14) . . ?
C13 Pt1 Br12 88.87(14) . . ?
C11 Pt1 Br12 89.84(13) . . ?
C12 Pt1 Br12 91.49(15) . . ?
C14 Pt1 Br12 89.57(14) . . ?
Br11 Pt1 Br12 177.935(18) . . ?
C22 Pt2 C22 180.0 . 2_566 ?
C22 Pt2 C21 88.82(17) . 2_566 ?
C22 Pt2 C21 91.18(17) 2_566 2_566 ?
C22 Pt2 C21 91.18(17) . . ?
C22 Pt2 C21 88.82(17) 2_566 . ?
C21 Pt2 C21 180.00(9) 2_566 . ?
C22 Pt2 Br21 90.47(12) . . ?
C22 Pt2 Br21 89.53(12) 2_566 . ?
C21 Pt2 Br21 89.77(12) 2_566 . ?
C21 Pt2 Br21 90.23(12) . . ?
C22 Pt2 Br21 89.53(12) . 2_566 ?
C22 Pt2 Br21 90.47(12) 2_566 2_566 ?
C21 Pt2 Br21 90.23(12) 2_566 2_566 ?
C21 Pt2 Br21 89.77(12) . 2_566 ?
Br21 Pt2 Br21 180.0 . 2_566 ?
H01A O01 H01B 102(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O30 H30A N12 0.83 2.70 3.215(5) 121.4 1_465
O30 H30B N13 0.84 1.98 2.809(5) 174.4 1_455
O33 H33A N12 0.84 2.09 2.894(5) 161.5 1_465
O33 H33B N14 0.84 2.18 2.954(5) 154.3 1_565
O34 H34A N14 0.83 2.20 3.008(5) 164.8 1_565
O34 H34B O01 0.83 2.00 2.805(7) 162.9 2_665
O01 H01A Br12 0.88(2) 2.54(4) 3.329(6) 150(7) .
O01 H01B O34 0.88(2) 1.95(2) 2.826(6) 172(7) .

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.162


# start Validation Reply Form
_vrf_PLAT417_SC_MZ_dypt_tmpobr_100K 
;
PROBLEM: Short Inter D-H..H-D       H01B     ..H34B     .       1.66 Ang.  
RESPONSE: Since the H01B atom belongs to a slightly disordered crystalization
water molecule, the location of the H atom may not be fully accurate. 
Nevertheless, both H01B and H34B atoms form credible hydrogen bonds 
with the O34 and O01(1-x,1-y,-z) atoms, respectively. For detailed 
information please refer to the H-bond table embedded in the CIF.
;
_vrf_PLAT420_SC_MZ_dypt_tmpobr_100K 
;
PROBLEM: D-H Bond Without Acceptor  O30      --H30A     .     Please Check 
RESPONSE: In fact, the O30-H30A bond forms an H-bond with the N12(-1+x,1+y,z)
atom. This H-bond may be classified as weak (see J. W. Steed and J. L. Atwood,
 Supramolecular Chemistry, John Wiley & Sons, Ltd, 2nd edn., 2009).
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC_AP211_100K
_database_code_depnum_ccdc_archive 'CCDC 2084704'
loop_
_audit_author_name
_audit_author_address
'Mateusz Reczynski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H82 Br6 Dy2 N14 O10 P8 Pt3'
_chemical_formula_weight         2556.68

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0701(5)
_cell_length_b                   22.5477(11)
_cell_length_c                   18.1808(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.908(2)
_cell_angle_gamma                90
_cell_volume                     4023.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46593
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    10.219
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46593
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8850
_reflns_number_gt                7201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+9.3741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8850
_refine_ls_number_parameters     377
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C01 C 0.2084(10) 0.4339(4) 0.9605(5) 0.062(2) Uani 1 1 d . . . . .
C02 C 0.0730(9) 0.4341(6) 0.9718(7) 0.134(6) Uani 1 1 d . . . . .
H02A H 0.0745 0.4451 1.0241 0.200 Uiso 1 1 calc R U . . .
H02B H 0.0332 0.3945 0.9614 0.200 Uiso 1 1 calc R U . . .
H02C H 0.0181 0.4629 0.9376 0.200 Uiso 1 1 calc R U . . .
C11 C 0.6000(5) 0.2634(2) 0.6861(3) 0.0126(10) Uani 1 1 d . . . . .
C12 C 0.7040(5) 0.0925(3) 0.6821(3) 0.0196(12) Uani 1 1 d . . . . .
C13 C 0.4724(5) 0.1610(2) 0.6146(3) 0.0168(11) Uani 1 1 d . . . . .
C14 C 0.8346(5) 0.1958(2) 0.7560(3) 0.0173(12) Uani 1 1 d . . . . .
C21 C 0.1800(5) 0.4834(2) 0.5707(3) 0.0156(11) Uani 1 1 d . . . . .
C22 C -0.0966(5) 0.4793(2) 0.5817(3) 0.0159(11) Uani 1 1 d . . . . .
C311 C 0.3631(5) 0.3183(3) 0.4913(3) 0.0258(13) Uani 1 1 d . . . . .
H31A H 0.3544 0.3011 0.4410 0.039 Uiso 1 1 calc R U . . .
H31B H 0.3961 0.2880 0.5296 0.039 Uiso 1 1 calc R U . . .
H31C H 0.2740 0.3328 0.4968 0.039 Uiso 1 1 calc R U . . .
C312 C 0.6367(5) 0.3502(3) 0.4883(3) 0.0252(13) Uani 1 1 d . . . . .
H31D H 0.6212 0.3321 0.4381 0.038 Uiso 1 1 calc R U . . .
H31E H 0.7029 0.3825 0.4918 0.038 Uiso 1 1 calc R U . . .
H31F H 0.6720 0.3202 0.5268 0.038 Uiso 1 1 calc R U . . .
C313 C 0.4181(6) 0.4303(3) 0.4291(3) 0.0266(14) Uani 1 1 d . . . . .
H31G H 0.4077 0.4104 0.3802 0.040 Uiso 1 1 calc R U . . .
H31H H 0.3295 0.4456 0.4343 0.040 Uiso 1 1 calc R U . . .
H31I H 0.4824 0.4633 0.4321 0.040 Uiso 1 1 calc R U . . .
C321 C 0.2430(6) 0.2815(3) 0.8005(4) 0.0438(19) Uani 1 1 d . . . . .
H32A H 0.1787 0.2527 0.8132 0.066 Uiso 1 1 calc R U . . .
H32B H 0.3290 0.2615 0.7996 0.066 Uiso 1 1 calc R U . . .
H32C H 0.2596 0.3131 0.8384 0.066 Uiso 1 1 calc R U . . .
C322 C 0.1387(7) 0.2532(3) 0.6444(4) 0.0455(19) Uani 1 1 d . . . . .
H32D H 0.0772 0.2248 0.6604 0.068 Uiso 1 1 calc R U . . .
H32E H 0.0956 0.2689 0.5945 0.068 Uiso 1 1 calc R U . . .
H32F H 0.2240 0.2333 0.6418 0.068 Uiso 1 1 calc R U . . .
C323 C 0.0148(6) 0.3443(3) 0.7140(4) 0.0442(19) Uani 1 1 d . . . . .
H32G H -0.0439 0.3141 0.7290 0.066 Uiso 1 1 calc R U . . .
H32H H 0.0290 0.3767 0.7508 0.066 Uiso 1 1 calc R U . . .
H32I H -0.0287 0.3599 0.6641 0.066 Uiso 1 1 calc R U . . .
C331 C 0.4145(6) 0.5716(3) 0.8721(3) 0.0251(13) Uani 1 1 d . . . . .
H33A H 0.3567 0.6036 0.8839 0.038 Uiso 1 1 calc R U . . .
H33B H 0.4219 0.5402 0.9100 0.038 Uiso 1 1 calc R U . . .
H33C H 0.5053 0.5873 0.8723 0.038 Uiso 1 1 calc R U . . .
C332 C 0.1737(6) 0.5170(3) 0.7819(3) 0.0297(14) Uani 1 1 d . . . . .
H33D H 0.1198 0.5499 0.7950 0.045 Uiso 1 1 calc R U . . .
H33E H 0.1304 0.5019 0.7317 0.045 Uiso 1 1 calc R U . . .
H33F H 0.1787 0.4852 0.8192 0.045 Uiso 1 1 calc R U . . .
C333 C 0.3214(6) 0.6023(2) 0.7162(3) 0.0258(13) Uani 1 1 d . . . . .
H33G H 0.2645 0.6331 0.7316 0.039 Uiso 1 1 calc R U . . .
H33H H 0.4111 0.6189 0.7154 0.039 Uiso 1 1 calc R U . . .
H33I H 0.2778 0.5879 0.6657 0.039 Uiso 1 1 calc R U . . .
C341 C 0.5585(6) 0.3147(3) 0.9501(3) 0.0285(15) Uani 1 1 d . . . . .
H34A H 0.6308 0.3097 0.9958 0.043 Uiso 1 1 calc R U . . .
H34B H 0.4771 0.3310 0.9638 0.043 Uiso 1 1 calc R U . . .
H34C H 0.5367 0.2762 0.9254 0.043 Uiso 1 1 calc R U . . .
C342 C 0.6603(6) 0.4326(2) 0.9363(3) 0.0245(13) Uani 1 1 d . . . . .
H34D H 0.7305 0.4251 0.9822 0.037 Uiso 1 1 calc R U . . .
H34E H 0.6955 0.4604 0.9039 0.037 Uiso 1 1 calc R U . . .
H34F H 0.5796 0.4496 0.9500 0.037 Uiso 1 1 calc R U . . .
C343 C 0.7669(6) 0.3331(3) 0.8696(3) 0.0320(15) Uani 1 1 d . . . . .
H34G H 0.8335 0.3281 0.9175 0.048 Uiso 1 1 calc R U . . .
H34H H 0.7464 0.2944 0.8452 0.048 Uiso 1 1 calc R U . . .
H34I H 0.8046 0.3594 0.8366 0.048 Uiso 1 1 calc R U . . .
Br11 Br 0.75966(6) 0.19757(3) 0.57537(3) 0.02520(13) Uani 1 1 d . . . . .
Br12 Br 0.55739(5) 0.15876(2) 0.79546(3) 0.02027(12) Uani 1 1 d . . . . .
Br21 Br -0.01067(5) 0.39393(2) 0.46264(3) 0.02085(12) Uani 1 1 d . . . . .
Dy3 Dy 0.45771(2) 0.41069(2) 0.69658(2) 0.00943(5) Uani 1 1 d . . . . .
N01 N 0.3144(8) 0.4348(3) 0.9519(5) 0.077(2) Uani 1 1 d . . . . .
N11 N 0.5647(4) 0.31168(19) 0.6876(2) 0.0184(10) Uani 1 1 d . . . . .
N12 N 0.7302(5) 0.0430(2) 0.6797(3) 0.0279(12) Uani 1 1 d . . . . .
N13 N 0.3705(5) 0.1516(2) 0.5760(3) 0.0275(12) Uani 1 1 d . . . . .
N14 N 0.9344(5) 0.2059(2) 0.7976(3) 0.0262(11) Uani 1 1 d . . . . .
N21 N 0.2788(4) 0.47099(19) 0.6111(2) 0.0176(10) Uani 1 1 d . . . . .
N22 N -0.1515(4) 0.4656(2) 0.6278(2) 0.0196(10) Uani 1 1 d . . . . .
O31 O 0.4993(3) 0.40706(15) 0.58002(19) 0.0169(8) Uani 1 1 d . . . . .
O32 O 0.2679(3) 0.35708(16) 0.6877(2) 0.0221(9) Uani 1 1 d . . . . .
O33 O 0.4276(3) 0.49306(16) 0.76184(19) 0.0198(8) Uani 1 1 d . . . . .
O34 O 0.5073(3) 0.37365(15) 0.81581(19) 0.0178(8) Uani 1 1 d . . . . .
O35 O 0.6802(3) 0.44693(15) 0.72618(19) 0.0167(8) Uani 1 1 d D . . . .
H35A H 0.7294 0.4471 0.6949 0.020 Uiso 1 1 d DR U . . .
H35B H 0.7068 0.4742 0.7566 0.020 Uiso 1 1 d DR U . . .
P31 P 0.48130(13) 0.37864(6) 0.50337(7) 0.0135(3) Uani 1 1 d . . . . .
P32 P 0.17356(13) 0.31244(6) 0.71047(8) 0.0176(3) Uani 1 1 d . . . . .
P33 P 0.34113(13) 0.54228(6) 0.78167(8) 0.0153(3) Uani 1 1 d . . . . .
P34 P 0.61524(14) 0.36451(6) 0.88699(7) 0.0160(3) Uani 1 1 d . . . . .
Pt1 Pt 0.65498(2) 0.17834(2) 0.68454(2) 0.01187(5) Uani 1 1 d . . . . .
Pt2 Pt 0.0000 0.5000 0.5000 0.01291(6) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 N01 1.114(10) . ?
C01 C02 1.423(12) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C11 N11 1.149(6) . ?
C11 Pt1 1.997(5) . ?
C12 N12 1.150(7) . ?
C12 Pt1 1.999(6) . ?
C13 N13 1.126(6) . ?
C13 Pt1 2.026(5) . ?
C14 N14 1.138(6) . ?
C14 Pt1 2.016(6) . ?
C21 N21 1.132(6) . ?
C21 Pt2 2.009(5) . ?
C22 N22 1.144(6) . ?
C22 Pt2 2.004(5) . ?
C311 P31 1.788(5) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 P31 1.768(5) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 P31 1.790(5) . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C321 P32 1.773(6) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 P32 1.778(6) . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 P32 1.767(6) . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C331 P33 1.773(5) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C332 P33 1.781(6) . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C333 P33 1.784(6) . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 H33I 0.9800 . ?
C341 P34 1.788(5) . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C342 P34 1.784(6) . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C342 H34F 0.9800 . ?
C343 P34 1.775(6) . ?
C343 H34G 0.9800 . ?
C343 H34H 0.9800 . ?
C343 H34I 0.9800 . ?
Br11 Pt1 2.4847(6) . ?
Br12 Pt1 2.4724(6) . ?
Br21 Pt2 2.4820(6) . ?
Dy3 O32 2.237(3) . ?
Dy3 O31 2.251(3) . ?
Dy3 O33 2.261(3) . ?
Dy3 O34 2.272(3) . ?
Dy3 O35 2.332(3) . ?
Dy3 N11 2.500(4) . ?
Dy3 N21 2.502(4) . ?
O31 P31 1.508(4) . ?
O32 P32 1.504(4) . ?
O33 P33 1.503(4) . ?
O34 P34 1.506(3) . ?
O35 H35A 0.8334 . ?
O35 H35B 0.8311 . ?
Pt2 C22 2.004(5) 3_566 ?
Pt2 C21 2.009(5) 3_566 ?
Pt2 Br21 2.4820(6) 3_566 ?

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
N01 C01 C02 178.7(12) . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
N11 C11 Pt1 177.8(5) . . ?
N12 C12 Pt1 178.8(5) . . ?
N13 C13 Pt1 179.5(5) . . ?
N14 C14 Pt1 178.4(5) . . ?
N21 C21 Pt2 176.2(5) . . ?
N22 C22 Pt2 177.8(5) . . ?
P31 C311 H31A 109.5 . . ?
P31 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
P31 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
P31 C312 H31D 109.5 . . ?
P31 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
P31 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
P31 C313 H31G 109.5 . . ?
P31 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
P31 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
P32 C321 H32A 109.5 . . ?
P32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
P32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
P32 C322 H32D 109.5 . . ?
P32 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
P32 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
P32 C323 H32G 109.5 . . ?
P32 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
P32 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
P33 C331 H33A 109.5 . . ?
P33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
P33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
P33 C332 H33D 109.5 . . ?
P33 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
P33 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
P33 C333 H33G 109.5 . . ?
P33 C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
P33 C333 H33I 109.5 . . ?
H33G C333 H33I 109.5 . . ?
H33H C333 H33I 109.5 . . ?
P34 C341 H34A 109.5 . . ?
P34 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
P34 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
P34 C342 H34D 109.5 . . ?
P34 C342 H34E 109.5 . . ?
H34D C342 H34E 109.5 . . ?
P34 C342 H34F 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
P34 C343 H34G 109.5 . . ?
P34 C343 H34H 109.5 . . ?
H34G C343 H34H 109.5 . . ?
P34 C343 H34I 109.5 . . ?
H34G C343 H34I 109.5 . . ?
H34H C343 H34I 109.5 . . ?
O32 Dy3 O31 104.35(13) . . ?
O32 Dy3 O33 105.61(14) . . ?
O31 Dy3 O33 126.79(13) . . ?
O32 Dy3 O34 82.68(13) . . ?
O31 Dy3 O34 146.84(12) . . ?
O33 Dy3 O34 80.09(12) . . ?
O32 Dy3 O35 165.36(13) . . ?
O31 Dy3 O35 81.89(12) . . ?
O33 Dy3 O35 79.96(12) . . ?
O34 Dy3 O35 85.04(12) . . ?
O32 Dy3 N11 83.48(14) . . ?
O31 Dy3 N11 74.50(13) . . ?
O33 Dy3 N11 151.44(13) . . ?
O34 Dy3 N11 74.21(13) . . ?
O35 Dy3 N11 85.54(13) . . ?
O32 Dy3 N21 76.32(14) . . ?
O31 Dy3 N21 72.22(13) . . ?
O33 Dy3 N21 73.56(13) . . ?
O34 Dy3 N21 140.06(13) . . ?
O35 Dy3 N21 118.31(13) . . ?
N11 Dy3 N21 134.90(14) . . ?
C11 N11 Dy3 171.6(4) . . ?
C21 N21 Dy3 160.7(4) . . ?
P31 O31 Dy3 151.2(2) . . ?
P32 O32 Dy3 157.5(2) . . ?
P33 O33 Dy3 152.3(2) . . ?
P34 O34 Dy3 146.3(2) . . ?
Dy3 O35 H35A 122.1 . . ?
Dy3 O35 H35B 124.2 . . ?
H35A O35 H35B 107.4 . . ?
O31 P31 C312 111.7(2) . . ?
O31 P31 C311 112.1(2) . . ?
C312 P31 C311 107.1(3) . . ?
O31 P31 C313 111.7(2) . . ?
C312 P31 C313 107.3(3) . . ?
C311 P31 C313 106.7(3) . . ?
O32 P32 C323 111.7(3) . . ?
O32 P32 C321 112.0(3) . . ?
C323 P32 C321 107.5(3) . . ?
O32 P32 C322 111.0(3) . . ?
C323 P32 C322 106.6(3) . . ?
C321 P32 C322 107.8(4) . . ?
O33 P33 C331 110.7(2) . . ?
O33 P33 C332 111.3(3) . . ?
C331 P33 C332 108.4(3) . . ?
O33 P33 C333 112.6(2) . . ?
C331 P33 C333 107.3(3) . . ?
C332 P33 C333 106.3(3) . . ?
O34 P34 C343 112.7(2) . . ?
O34 P34 C342 111.6(2) . . ?
C343 P34 C342 107.5(3) . . ?
O34 P34 C341 111.4(2) . . ?
C343 P34 C341 105.9(3) . . ?
C342 P34 C341 107.4(3) . . ?
C11 Pt1 C12 178.3(2) . . ?
C11 Pt1 C14 90.9(2) . . ?
C12 Pt1 C14 90.7(2) . . ?
C11 Pt1 C13 88.82(19) . . ?
C12 Pt1 C13 89.6(2) . . ?
C14 Pt1 C13 178.8(2) . . ?
C11 Pt1 Br12 89.86(14) . . ?
C12 Pt1 Br12 89.43(15) . . ?
C14 Pt1 Br12 88.42(14) . . ?
C13 Pt1 Br12 90.42(15) . . ?
C11 Pt1 Br11 90.72(14) . . ?
C12 Pt1 Br11 90.03(15) . . ?
C14 Pt1 Br11 90.04(14) . . ?
C13 Pt1 Br11 91.12(15) . . ?
Br12 Pt1 Br11 178.36(2) . . ?
C22 Pt2 C22 180.0 . 3_566 ?
C22 Pt2 C21 90.00(19) . 3_566 ?
C22 Pt2 C21 89.99(19) 3_566 3_566 ?
C22 Pt2 C21 89.99(19) . . ?
C22 Pt2 C21 90.01(19) 3_566 . ?
C21 Pt2 C21 180.0 3_566 . ?
C22 Pt2 Br21 88.85(16) . . ?
C22 Pt2 Br21 91.15(16) 3_566 . ?
C21 Pt2 Br21 91.54(15) 3_566 . ?
C21 Pt2 Br21 88.46(15) . . ?
C22 Pt2 Br21 91.15(16) . 3_566 ?
C22 Pt2 Br21 88.85(16) 3_566 3_566 ?
C21 Pt2 Br21 88.46(15) 3_566 3_566 ?
C21 Pt2 Br21 91.54(15) . 3_566 ?
Br21 Pt2 Br21 180.0 . 3_566 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35A N22 0.83 1.94 2.758(5) 167.5 1_655
O35 H35B N12 0.83 1.95 2.783(6) 174.7 2_656

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.175



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2084705'
loop_
_audit_author_name
_audit_author_address
'Mateusz Reczynski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H72 Br2 N6 Pt'
_chemical_formula_weight         943.90

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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   48.000(3)
_cell_length_b                   14.7404(9)
_cell_length_c                   20.1060(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.148(2)
_cell_angle_gamma                90
_cell_volume                     12981.0(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    80328
_cell_measurement_theta_min      2.705
_cell_measurement_theta_max      26.460

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             5736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.119
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80328
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13245
_reflns_number_gt                10498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+57.9412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13245
_refine_ls_number_parameters     668
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Pt2 Pt 0.5000 0.11416(2) 0.2500 0.01415(6) Uani 1 2 d S T P . .
Pt1 Pt 0.66915(2) 0.35733(2) 0.75064(2) 0.01500(5) Uani 1 1 d D . . . .
Br3 Br 0.55296(2) 0.11655(3) 0.34363(3) 0.02633(11) Uani 1 1 d . . . . .
N1C N 0.75497(8) 0.0739(2) 0.8414(2) 0.0205(8) Uani 1 1 d . . . . .
N7 N 0.47681(8) 0.1113(2) 0.3759(2) 0.0223(8) Uani 1 1 d . . . . .
N3C N 0.60139(8) 0.5893(2) 0.8542(2) 0.0197(8) Uani 1 1 d . . . . .
N2C N 0.54596(8) 0.1687(2) 0.58789(19) 0.0195(8) Uani 1 1 d . . . . .
C6 C 0.5000 -0.0260(5) 0.2500 0.0182(14) Uani 1 2 d S T P . .
N6 N 0.5000 -0.0981(4) 0.2500 0.0296(13) Uani 1 2 d S T P . .
N5 N 0.5000 0.3247(5) 0.2500 0.0332(14) Uani 1 2 d S T P . .
C1 C 0.71558(10) 0.3530(3) 0.7894(2) 0.0157(9) Uani 1 1 d . . . . .
C5 C 0.5000 0.2556(5) 0.2500 0.0176(14) Uani 1 2 d S T P . .
C2 C 0.62335(11) 0.3657(3) 0.7126(2) 0.0179(9) Uani 1 1 d . . . . .
N2 N 0.59784(9) 0.3724(2) 0.6924(2) 0.0264(9) Uani 1 1 d . . . . .
C7 C 0.48487(9) 0.1131(3) 0.3297(3) 0.0206(10) Uani 1 1 d . . . . .
C26 C 0.51682(9) 0.1115(3) 0.5624(2) 0.0196(9) Uani 1 1 d . . . . .
H26A H 0.5098 0.1002 0.5094 0.024 Uiso 1 1 calc R U . . .
H26B H 0.5219 0.0520 0.5873 0.024 Uiso 1 1 calc R U . . .
N1 N 0.74091(9) 0.3507(2) 0.8099(2) 0.0252(9) Uani 1 1 d . . . . .
C30 C 0.56251(10) 0.1640(3) 0.6706(2) 0.0227(10) Uani 1 1 d . . . . .
H30A H 0.5768 0.2159 0.6870 0.027 Uiso 1 1 calc R U . . .
H30B H 0.5472 0.1724 0.6913 0.027 Uiso 1 1 calc R U . . .
C27 C 0.49072(10) 0.1531(3) 0.5758(2) 0.0227(10) Uani 1 1 d . . . . .
H27A H 0.4843 0.2105 0.5482 0.027 Uiso 1 1 calc R U . . .
H27B H 0.4976 0.1671 0.6283 0.027 Uiso 1 1 calc R U . . .
C31 C 0.58044(11) 0.0779(3) 0.7033(3) 0.0251(11) Uani 1 1 d . . . . .
H31A H 0.5666 0.0248 0.6896 0.030 Uiso 1 1 calc R U . . .
H31B H 0.5963 0.0684 0.6846 0.030 Uiso 1 1 calc R U . . .
C50 C 0.63535(9) 0.5735(3) 0.8788(3) 0.0216(10) Uani 1 1 d . . . . .
H50A H 0.6411 0.5204 0.9118 0.026 Uiso 1 1 calc R U . . .
H50B H 0.6391 0.5574 0.8355 0.026 Uiso 1 1 calc R U . . .
C18 C 0.74214(10) 0.1251(3) 0.7691(2) 0.0208(10) Uani 1 1 d . . . . .
H18A H 0.7197 0.1169 0.7468 0.025 Uiso 1 1 calc R U . . .
H18B H 0.7462 0.1905 0.7795 0.025 Uiso 1 1 calc R U . . .
C14 C 0.74029(10) 0.1170(3) 0.8874(2) 0.0235(10) Uani 1 1 d . . . . .
H14A H 0.7178 0.1124 0.8606 0.028 Uiso 1 1 calc R U . . .
H14B H 0.7456 0.1823 0.8929 0.028 Uiso 1 1 calc R U . . .
C34 C 0.56504(10) 0.1311(3) 0.5504(2) 0.0218(10) Uani 1 1 d . . . . .
H34A H 0.5531 0.1350 0.4970 0.026 Uiso 1 1 calc R U . . .
H34B H 0.5690 0.0661 0.5631 0.026 Uiso 1 1 calc R U . . .
C38 C 0.53826(10) 0.2676(3) 0.5687(2) 0.0217(10) Uani 1 1 d . . . . .
H38A H 0.5262 0.2898 0.5953 0.026 Uiso 1 1 calc R U . . .
H38B H 0.5575 0.3026 0.5862 0.026 Uiso 1 1 calc R U . . .
C22 C 0.78950(10) 0.0816(3) 0.8777(3) 0.0258(11) Uani 1 1 d . . . . .
H22A H 0.7970 0.0422 0.9214 0.031 Uiso 1 1 calc R U . . .
H22B H 0.7978 0.0572 0.8437 0.031 Uiso 1 1 calc R U . . .
C46 C 0.58580(10) 0.5067(3) 0.8088(3) 0.0238(10) Uani 1 1 d . . . . .
H46A H 0.5948 0.4515 0.8375 0.029 Uiso 1 1 calc R U . . .
H46B H 0.5902 0.5054 0.7649 0.029 Uiso 1 1 calc R U . . .
C54 C 0.59147(10) 0.6759(3) 0.8096(3) 0.0240(11) Uani 1 1 d . . . . .
H54A H 0.5693 0.6844 0.7957 0.029 Uiso 1 1 calc R U . . .
H54B H 0.6022 0.7276 0.8411 0.029 Uiso 1 1 calc R U . . .
C39 C 0.52052(10) 0.2871(3) 0.4884(2) 0.0228(10) Uani 1 1 d . . . . .
H39A H 0.5056 0.2380 0.4658 0.027 Uiso 1 1 calc R U . . .
H39B H 0.5347 0.2893 0.4639 0.027 Uiso 1 1 calc R U . . .
C42 C 0.59343(10) 0.6006(3) 0.9188(2) 0.0226(10) Uani 1 1 d . . . . .
H42A H 0.5715 0.6158 0.9005 0.027 Uiso 1 1 calc R U . . .
H42B H 0.6050 0.6530 0.9477 0.027 Uiso 1 1 calc R U . . .
C28 C 0.46359(10) 0.0878(3) 0.5521(2) 0.0221(10) Uani 1 1 d . . . . .
H28A H 0.4568 0.0738 0.4996 0.026 Uiso 1 1 calc R U . . .
H28B H 0.4700 0.0304 0.5797 0.026 Uiso 1 1 calc R U . . .
C56 C 0.59260(12) 0.7770(3) 0.7127(3) 0.0335(12) Uani 1 1 d . . . . .
H56A H 0.5731 0.8002 0.7116 0.040 Uiso 1 1 calc R U . . .
H56B H 0.6092 0.8153 0.7469 0.040 Uiso 1 1 calc R U . . .
C19 C 0.75434(11) 0.0978(3) 0.7142(3) 0.0315(12) Uani 1 1 d . . . . .
H19A H 0.7540 0.0309 0.7098 0.038 Uiso 1 1 calc R U . . .
H19B H 0.7758 0.1181 0.7310 0.038 Uiso 1 1 calc R U . . .
C47 C 0.55135(10) 0.5033(3) 0.7848(3) 0.0249(11) Uani 1 1 d . . . . .
H47A H 0.5417 0.5546 0.7516 0.030 Uiso 1 1 calc R U . . .
H47B H 0.5465 0.5091 0.8279 0.030 Uiso 1 1 calc R U . . .
C10 C 0.74759(11) -0.0265(3) 0.8294(3) 0.0247(11) Uani 1 1 d . . . . .
H10A H 0.7576 -0.0510 0.7988 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7568 -0.0574 0.8772 0.030 Uiso 1 1 calc R U . . .
C51 C 0.65616(10) 0.6508(3) 0.9172(3) 0.0252(10) Uani 1 1 d . . . . .
H51A H 0.6516 0.6718 0.9584 0.030 Uiso 1 1 calc R U . . .
H51B H 0.6528 0.7022 0.8830 0.030 Uiso 1 1 calc R U . . .
C11 C 0.71434(11) -0.0506(3) 0.7944(3) 0.0344(13) Uani 1 1 d . . . . .
H11A H 0.7052 -0.0255 0.7443 0.041 Uiso 1 1 calc R U . . .
H11B H 0.7037 -0.0230 0.8224 0.041 Uiso 1 1 calc R U . . .
C35 C 0.59550(10) 0.1787(3) 0.5694(3) 0.0244(10) Uani 1 1 d . . . . .
H35A H 0.6066 0.1825 0.6230 0.029 Uiso 1 1 calc R U . . .
H35B H 0.5918 0.2412 0.5497 0.029 Uiso 1 1 calc R U . . .
C32 C 0.59505(12) 0.0881(3) 0.7851(3) 0.0327(12) Uani 1 1 d . . . . .
H32A H 0.5788 0.0894 0.8036 0.039 Uiso 1 1 calc R U . . .
H32B H 0.6060 0.1468 0.7976 0.039 Uiso 1 1 calc R U . . .
C36 C 0.61509(11) 0.1273(3) 0.5376(3) 0.0302(12) Uani 1 1 d . . . . .
H36A H 0.6029 0.1182 0.4848 0.036 Uiso 1 1 calc R U . . .
H36B H 0.6329 0.1653 0.5433 0.036 Uiso 1 1 calc R U . . .
C43 C 0.59952(11) 0.5202(3) 0.9691(3) 0.0256(11) Uani 1 1 d . . . . .
H43A H 0.6218 0.5135 0.9977 0.031 Uiso 1 1 calc R U . . .
H43B H 0.5919 0.4643 0.9400 0.031 Uiso 1 1 calc R U . . .
C55 C 0.59720(10) 0.6799(3) 0.7410(2) 0.0237(10) Uani 1 1 d . . . . .
H55A H 0.5829 0.6389 0.7036 0.028 Uiso 1 1 calc R U . . .
H55B H 0.6183 0.6599 0.7518 0.028 Uiso 1 1 calc R U . . .
C33 C 0.61739(11) 0.0118(3) 0.8231(3) 0.0372(13) Uani 1 1 d . . . . .
H33A H 0.6261 0.0218 0.8759 0.056 Uiso 1 1 calc R U . . .
H33B H 0.6066 -0.0464 0.8120 0.056 Uiso 1 1 calc R U . . .
H33C H 0.6338 0.0110 0.8060 0.056 Uiso 1 1 calc R U . . .
C23 C 0.80259(10) 0.1750(3) 0.9008(3) 0.0286(11) Uani 1 1 d . . . . .
H23A H 0.7959 0.1992 0.9378 0.034 Uiso 1 1 calc R U . . .
H23B H 0.7951 0.2163 0.8583 0.034 Uiso 1 1 calc R U . . .
C52 C 0.68965(10) 0.6191(3) 0.9456(3) 0.0299(11) Uani 1 1 d . . . . .
H52A H 0.6927 0.5674 0.9793 0.036 Uiso 1 1 calc R U . . .
H52B H 0.6938 0.5974 0.9040 0.036 Uiso 1 1 calc R U . . .
C48 C 0.53855(11) 0.4135(3) 0.7457(3) 0.0345(12) Uani 1 1 d . . . . .
H48A H 0.5161 0.4193 0.7190 0.041 Uiso 1 1 calc R U . . .
H48B H 0.5472 0.4023 0.7093 0.041 Uiso 1 1 calc R U . . .
C41 C 0.48850(12) 0.4054(3) 0.3989(3) 0.0354(12) Uani 1 1 d . . . . .
H41A H 0.4781 0.4637 0.3949 0.053 Uiso 1 1 calc R U . . .
H41B H 0.5039 0.4114 0.3789 0.053 Uiso 1 1 calc R U . . .
H41C H 0.4736 0.3591 0.3714 0.053 Uiso 1 1 calc R U . . .
C40 C 0.50385(10) 0.3776(3) 0.4784(3) 0.0256(11) Uani 1 1 d . . . . .
H40A H 0.4882 0.3729 0.4986 0.031 Uiso 1 1 calc R U . . .
H40B H 0.5186 0.4251 0.5061 0.031 Uiso 1 1 calc R U . . .
C29 C 0.43742(11) 0.1279(3) 0.5650(3) 0.0326(12) Uani 1 1 d . . . . .
H29A H 0.4204 0.0847 0.5493 0.049 Uiso 1 1 calc R U . . .
H29B H 0.4440 0.1409 0.6171 0.049 Uiso 1 1 calc R U . . .
H29C H 0.4308 0.1842 0.5371 0.049 Uiso 1 1 calc R U . . .
C15 C 0.74913(11) 0.0767(4) 0.9625(3) 0.0348(12) Uani 1 1 d . . . . .
H15A H 0.7708 0.0904 0.9931 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7467 0.0100 0.9586 0.042 Uiso 1 1 calc R U . . .
C12 C 0.70989(12) -0.1529(3) 0.7913(3) 0.0354(13) Uani 1 1 d . . . . .
H12A H 0.7198 -0.1797 0.7612 0.043 Uiso 1 1 calc R U . . .
H12B H 0.7202 -0.1780 0.8412 0.043 Uiso 1 1 calc R U . . .
C44 C 0.58401(11) 0.5321(3) 1.0204(3) 0.0287(11) Uani 1 1 d . . . . .
H44A H 0.5921 0.5874 1.0499 0.034 Uiso 1 1 calc R U . . .
H44B H 0.5619 0.5412 0.9913 0.034 Uiso 1 1 calc R U . . .
C20 C 0.73535(11) 0.1396(3) 0.6399(3) 0.0326(12) Uani 1 1 d . . . . .
H20A H 0.7339 0.2058 0.6459 0.039 Uiso 1 1 calc R U . . .
H20B H 0.7461 0.1301 0.6076 0.039 Uiso 1 1 calc R U . . .
C49 C 0.54542(13) 0.3324(4) 0.7962(3) 0.0465(15) Uani 1 1 d . . . . .
H49A H 0.5366 0.2776 0.7677 0.070 Uiso 1 1 calc R U . . .
H49B H 0.5676 0.3250 0.8220 0.070 Uiso 1 1 calc R U . . .
H49C H 0.5365 0.3420 0.8317 0.070 Uiso 1 1 calc R U . . .
C37 C 0.62637(12) 0.0360(3) 0.5727(3) 0.0404(14) Uani 1 1 d . . . . .
H37A H 0.6386 0.0073 0.5498 0.061 Uiso 1 1 calc R U . . .
H37B H 0.6389 0.0443 0.6248 0.061 Uiso 1 1 calc R U . . .
H37C H 0.6089 -0.0028 0.5662 0.061 Uiso 1 1 calc R U . . .
C57 C 0.59217(13) 0.7856(4) 0.6373(3) 0.0426(14) Uani 1 1 d . . . . .
H57A H 0.5891 0.8493 0.6221 0.064 Uiso 1 1 calc R U . . .
H57B H 0.6116 0.7641 0.6381 0.064 Uiso 1 1 calc R U . . .
H57C H 0.5754 0.7490 0.6028 0.064 Uiso 1 1 calc R U . . .
C16 C 0.72923(13) 0.1155(4) 0.9982(3) 0.0433(14) Uani 1 1 d . . . . .
H16A H 0.7379 0.0972 1.0501 0.052 Uiso 1 1 calc R U . . .
H16B H 0.7299 0.1826 0.9965 0.052 Uiso 1 1 calc R U . . .
C24 C 0.83729(11) 0.1710(4) 0.9325(3) 0.0380(13) Uani 1 1 d . . . . .
H24A H 0.8443 0.1228 0.9701 0.046 Uiso 1 1 calc R U . . .
H24B H 0.8437 0.1535 0.8933 0.046 Uiso 1 1 calc R U . . .
C53 C 0.71195(12) 0.6923(4) 0.9845(3) 0.0420(14) Uani 1 1 d . . . . .
H53A H 0.7328 0.6685 1.0013 0.063 Uiso 1 1 calc R U . . .
H53B H 0.7094 0.7432 0.9511 0.063 Uiso 1 1 calc R U . . .
H53C H 0.7083 0.7132 1.0264 0.063 Uiso 1 1 calc R U . . .
C21 C 0.70358(13) 0.1010(4) 0.6035(3) 0.0469(15) Uani 1 1 d . . . . .
H21A H 0.6927 0.1307 0.5562 0.070 Uiso 1 1 calc R U . . .
H21B H 0.7048 0.0356 0.5960 0.070 Uiso 1 1 calc R U . . .
H21C H 0.6926 0.1115 0.6344 0.070 Uiso 1 1 calc R U . . .
C17 C 0.69657(13) 0.0856(4) 0.9632(3) 0.0501(16) Uani 1 1 d . . . . .
H17A H 0.6852 0.1131 0.9889 0.075 Uiso 1 1 calc R U . . .
H17B H 0.6876 0.1049 0.9121 0.075 Uiso 1 1 calc R U . . .
H17C H 0.6956 0.0194 0.9658 0.075 Uiso 1 1 calc R U . . .
C25 C 0.85297(13) 0.2579(4) 0.9661(3) 0.0504(16) Uani 1 1 d . . . . .
H25A H 0.8751 0.2495 0.9851 0.076 Uiso 1 1 calc R U . . .
H25B H 0.8467 0.3059 0.9291 0.076 Uiso 1 1 calc R U . . .
H25C H 0.8473 0.2751 1.0060 0.076 Uiso 1 1 calc R U . . .
C45 C 0.58835(13) 0.4529(3) 1.0707(3) 0.0397(14) Uani 1 1 d . . . . .
H45A H 0.5778 0.4649 1.1024 0.060 Uiso 1 1 calc R U . . .
H45B H 0.5799 0.3981 1.0420 0.060 Uiso 1 1 calc R U . . .
H45C H 0.6102 0.4443 1.1006 0.060 Uiso 1 1 calc R U . . .
C13 C 0.67664(14) -0.1805(4) 0.7600(4) 0.0564(18) Uani 1 1 d . . . . .
H13A H 0.6751 -0.2469 0.7594 0.085 Uiso 1 1 calc R U . . .
H13B H 0.6668 -0.1555 0.7902 0.085 Uiso 1 1 calc R U . . .
H13C H 0.6664 -0.1572 0.7102 0.085 Uiso 1 1 calc R U . . .
Br1 Br 0.67291(2) 0.35124(4) 0.87713(4) 0.0237(2) Uani 0.829(2) 1 d D . P A 1
Br2 Br 0.66650(2) 0.35672(5) 0.62487(5) 0.02301(19) Uani 0.829(2) 1 d D . P A 1
C3 C 0.6662(7) 0.2205(11) 0.7464(14) 0.021(4) Uani 0.829(2) 1 d D . P A 1
N3 N 0.66559(12) 0.1401(4) 0.7477(3) 0.0272(13) Uani 0.829(2) 1 d . . P A 1
C4 C 0.6704(3) 0.4929(6) 0.7534(7) 0.019(2) Uani 0.829(2) 1 d D . P A 1
N4 N 0.6691(3) 0.5716(5) 0.7496(6) 0.033(2) Uani 0.829(2) 1 d . . P A 1
Br1A Br 0.6638(4) 0.1957(7) 0.7514(8) 0.031(2) Uani 0.171(2) 1 d D . P A 2
Br2A Br 0.66893(14) 0.5313(3) 0.7460(3) 0.0264(16) Uani 0.171(2) 1 d D . P A 2
C3A C 0.6702(9) 0.371(2) 0.8491(14) 0.032(11) Uani 0.171(2) 1 d D U P A 2
N3A N 0.6718(6) 0.3714(18) 0.9138(17) 0.035(7) Uani 0.171(2) 1 d . U P A 2
C4A C 0.6650(16) 0.368(5) 0.6483(18) 0.09(3) Uani 0.171(2) 1 d D U P A 2
N4A N 0.6623(8) 0.365(2) 0.588(2) 0.050(10) Uani 0.171(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 C7 2.012(5) 2_655 ?
Pt2 C7 2.012(5) . ?
Pt2 C6 2.066(7) . ?
Pt2 C5 2.085(7) . ?
Pt2 Br3 2.4682(5) . ?
Pt2 Br3 2.4683(5) 2_655 ?
Pt1 C3A 1.97(2) . ?
Pt1 C4A 1.99(2) . ?
Pt1 C4 2.000(9) . ?
Pt1 C2 2.014(5) . ?
Pt1 C3 2.022(17) . ?
Pt1 C1 2.039(5) . ?
Pt1 Br1A 2.397(10) . ?
Pt1 Br1 2.4764(9) . ?
Pt1 Br2 2.4794(10) . ?
Pt1 Br2A 2.566(5) . ?
N1C C14 1.513(5) . ?
N1C C10 1.518(5) . ?
N1C C22 1.518(5) . ?
N1C C18 1.525(5) . ?
N7 C7 1.143(5) . ?
N3C C42 1.505(5) . ?
N3C C50 1.515(5) . ?
N3C C54 1.521(5) . ?
N3C C46 1.522(5) . ?
N2C C34 1.510(5) . ?
N2C C38 1.514(5) . ?
N2C C30 1.524(5) . ?
N2C C26 1.531(5) . ?
C6 N6 1.062(8) . ?
N5 C5 1.018(8) . ?
C1 N1 1.114(5) . ?
C2 N2 1.126(5) . ?
C26 C27 1.515(6) . ?
C30 C31 1.523(6) . ?
C27 C28 1.530(6) . ?
C31 C32 1.508(6) . ?
C50 C51 1.503(6) . ?
C18 C19 1.502(6) . ?
C14 C15 1.513(6) . ?
C34 C35 1.523(6) . ?
C38 C39 1.513(6) . ?
C22 C23 1.506(6) . ?
C46 C47 1.522(6) . ?
C54 C55 1.513(6) . ?
C39 C40 1.525(6) . ?
C42 C43 1.507(6) . ?
C28 C29 1.504(6) . ?
C56 C57 1.513(7) . ?
C56 C55 1.522(6) . ?
C19 C20 1.526(6) . ?
C47 C48 1.534(6) . ?
C10 C11 1.500(6) . ?
C51 C52 1.542(6) . ?
C11 C12 1.521(6) . ?
C35 C36 1.535(6) . ?
C32 C33 1.526(7) . ?
C36 C37 1.513(7) . ?
C43 C44 1.508(6) . ?
C23 C24 1.521(6) . ?
C52 C53 1.495(6) . ?
C48 C49 1.516(7) . ?
C41 C40 1.518(6) . ?
C15 C16 1.521(7) . ?
C12 C13 1.513(7) . ?
C44 C45 1.502(6) . ?
C20 C21 1.508(7) . ?
C16 C17 1.498(8) . ?
C24 C25 1.499(7) . ?
C3 N3 1.185(17) . ?
C4 N4 1.163(11) . ?
C3A N3A 1.27(4) . ?
C4A N4A 1.16(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
C7 Pt2 C7 179.1(2) 2_655 . ?
C7 Pt2 C6 89.55(12) 2_655 . ?
C7 Pt2 C6 89.55(12) . . ?
C7 Pt2 C5 90.45(12) 2_655 . ?
C7 Pt2 C5 90.45(12) . . ?
C6 Pt2 C5 180.0 . . ?
C7 Pt2 Br3 90.74(12) 2_655 . ?
C7 Pt2 Br3 89.27(12) . . ?
C6 Pt2 Br3 90.817(12) . . ?
C5 Pt2 Br3 89.183(12) . . ?
C7 Pt2 Br3 89.28(12) 2_655 2_655 ?
C7 Pt2 Br3 90.74(12) . 2_655 ?
C6 Pt2 Br3 90.817(12) . 2_655 ?
C5 Pt2 Br3 89.183(12) . 2_655 ?
Br3 Pt2 Br3 178.37(2) . 2_655 ?
C3A Pt1 C4A 169(2) . . ?
C3A Pt1 C2 87.1(12) . . ?
C4A Pt1 C2 88(2) . . ?
C4 Pt1 C2 88.1(4) . . ?
C4 Pt1 C3 178.0(9) . . ?
C2 Pt1 C3 89.9(9) . . ?
C3A Pt1 C1 92.6(12) . . ?
C4A Pt1 C1 92(2) . . ?
C4 Pt1 C1 90.2(4) . . ?
C2 Pt1 C1 178.28(16) . . ?
C3 Pt1 C1 91.8(9) . . ?
C3A Pt1 Br1A 93.2(12) . . ?
C4A Pt1 Br1A 97(2) . . ?
C2 Pt1 Br1A 87.7(4) . . ?
C1 Pt1 Br1A 94.0(4) . . ?
C4 Pt1 Br1 91.1(3) . . ?
C2 Pt1 Br1 90.11(12) . . ?
C3 Pt1 Br1 89.0(7) . . ?
C1 Pt1 Br1 89.84(11) . . ?
C4 Pt1 Br2 91.2(3) . . ?
C2 Pt1 Br2 91.16(12) . . ?
C3 Pt1 Br2 88.8(7) . . ?
C1 Pt1 Br2 88.96(11) . . ?
Br1 Pt1 Br2 177.45(2) . . ?
C3A Pt1 Br2A 86.0(11) . . ?
C4A Pt1 Br2A 83.7(19) . . ?
C2 Pt1 Br2A 86.43(17) . . ?
C1 Pt1 Br2A 91.86(17) . . ?
Br1A Pt1 Br2A 174.1(4) . . ?
C14 N1C C10 111.6(3) . . ?
C14 N1C C22 111.4(3) . . ?
C10 N1C C22 106.7(3) . . ?
C14 N1C C18 105.5(3) . . ?
C10 N1C C18 110.7(3) . . ?
C22 N1C C18 111.0(3) . . ?
C42 N3C C50 110.7(3) . . ?
C42 N3C C54 106.8(3) . . ?
C50 N3C C54 110.9(3) . . ?
C42 N3C C46 111.7(3) . . ?
C50 N3C C46 105.8(3) . . ?
C54 N3C C46 111.1(3) . . ?
C34 N2C C38 111.1(3) . . ?
C34 N2C C30 112.1(3) . . ?
C38 N2C C30 106.6(3) . . ?
C34 N2C C26 106.8(3) . . ?
C38 N2C C26 110.5(3) . . ?
C30 N2C C26 109.7(3) . . ?
N6 C6 Pt2 180.0 . . ?
N1 C1 Pt1 179.3(4) . . ?
N5 C5 Pt2 180.0 . . ?
N2 C2 Pt1 178.1(4) . . ?
N7 C7 Pt2 178.5(4) . . ?
C27 C26 N2C 115.3(3) . . ?
C31 C30 N2C 117.4(4) . . ?
C26 C27 C28 110.5(3) . . ?
C32 C31 C30 108.5(4) . . ?
C51 C50 N3C 116.8(3) . . ?
C19 C18 N1C 116.2(3) . . ?
N1C C14 C15 115.8(4) . . ?
N2C C34 C35 115.0(3) . . ?
C39 C38 N2C 115.3(3) . . ?
C23 C22 N1C 116.9(4) . . ?
N3C C46 C47 114.9(3) . . ?
C55 C54 N3C 116.2(3) . . ?
C38 C39 C40 110.0(4) . . ?
N3C C42 C43 116.4(4) . . ?
C29 C28 C27 111.3(4) . . ?
C57 C56 C55 113.2(4) . . ?
C18 C19 C20 110.8(4) . . ?
C46 C47 C48 110.3(4) . . ?
C11 C10 N1C 116.1(4) . . ?
C50 C51 C52 109.5(4) . . ?
C10 C11 C12 111.0(4) . . ?
C34 C35 C36 110.9(4) . . ?
C31 C32 C33 113.0(4) . . ?
C37 C36 C35 114.1(4) . . ?
C42 C43 C44 110.7(4) . . ?
C54 C55 C56 108.9(4) . . ?
C22 C23 C24 109.9(4) . . ?
C53 C52 C51 113.0(4) . . ?
C49 C48 C47 113.9(4) . . ?
C41 C40 C39 112.2(4) . . ?
C14 C15 C16 110.5(4) . . ?
C13 C12 C11 113.0(4) . . ?
C45 C44 C43 113.5(4) . . ?
C21 C20 C19 113.8(4) . . ?
C17 C16 C15 114.0(4) . . ?
C25 C24 C23 114.6(4) . . ?
N3 C3 Pt1 176(2) . . ?
N4 C4 Pt1 174.4(15) . . ?
N3A C3A Pt1 174(3) . . ?
N4A C4A Pt1 174(6) . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.123


# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference Pt1      --C4A      .       0.28 Ang.  
RESPONSE: The large Hirshfeld difference between Pt1 and C4A originates from the 
positional disorder of the anion which strongly affects the ADPs of the C4A atom. 
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Since the unit cell parameters are large, some of the low-angle 
reflections were cut out by the beam stop.  
;
# end Validation Reply Form


