# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ptcnbrco3_0m
_database_code_depnum_ccdc_archive 'CCDC 1503126'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-23 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            'C12 Br6 Co3 N12 O14 Pt3'
_chemical_formula_weight         1777.67

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 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.
;

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

_cell_length_a                   10.4037(8)
_cell_length_b                   10.4037(8)
_cell_length_c                   10.4037(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1126.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    343(2)
_cell_measurement_reflns_used    148
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_F_000             793
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    15.741
_shelx_estimated_absorpt_T_min   0.145
_shelx_estimated_absorpt_T_max   0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      343(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            5375
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         28.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             340
_reflns_number_gt                331
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0303P)²+1.2653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         340
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_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
Pt1 Pt 0.5000 0.0000 0.5000 0.02365(17) Uani 1 16 d S T P . .
Co1 Co 0.0000 0.0000 0.5000 0.0286(4) Uani 1 16 d S T P . .
C3 C 0.3079(7) 0.0000 0.5000 0.0422(16) Uani 1 4 d S T P . .
N1 N 0.2014(7) 0.0000 0.5000 0.058(2) Uani 1 4 d S T P . .
Br1 Br 0.5000 0.23668(13) 0.5000 0.0847(5) Uani 1 8 d S T P . .
O1 O 0.0000 0.0000 0.2952(10) 0.119(5) Uani 1 8 d S T P . .
O2 O 0.2087(14) -0.2087(14) 0.2087(14) 0.184(6) Uani 1 6 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.02044(18) 0.0301(3) 0.02044(18) 0.000 0.000 0.000
Co1 0.0210(5) 0.0210(5) 0.0438(10) 0.000 0.000 0.000
C3 0.033(4) 0.049(4) 0.044(4) 0.000 0.000 0.000
N1 0.027(3) 0.056(4) 0.091(5) 0.000 0.000 0.000
Br1 0.1096(8) 0.0349(6) 0.1096(8) 0.000 0.000 0.000
O1 0.156(7) 0.156(7) 0.045(6) 0.000 0.000 0.000
O2 0.184(6) 0.184(6) 0.184(6) -0.086(9) 0.086(9) -0.086(9)

_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
Pt1 C3 1.998(7) . ?
Pt1 C3 1.998(7) 30_556 ?
Pt1 C3 1.998(7) 6_655 ?
Pt1 C3 1.998(7) 25_656 ?
Pt1 Br1 2.4623(13) 25_656 ?
Pt1 Br1 2.4624(13) . ?
Co1 N1 2.095(7) . ?
Co1 N1 2.095(7) 28 ?
Co1 N1 2.095(7) 4_556 ?
Co1 N1 2.095(7) 25_556 ?
Co1 O1 2.131(11) 25_556 ?
Co1 O1 2.131(11) . ?
C3 N1 1.109(11) . ?

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
C3 Pt1 C3 90.000(1) . 30_556 ?
C3 Pt1 C3 90.000(1) . 6_655 ?
C3 Pt1 C3 180.0 30_556 6_655 ?
C3 Pt1 C3 180.0 . 25_656 ?
C3 Pt1 C3 90.000(1) 30_556 25_656 ?
C3 Pt1 C3 90.0 6_655 25_656 ?
C3 Pt1 Br1 90.000(1) . 25_656 ?
C3 Pt1 Br1 90.0 30_556 25_656 ?
C3 Pt1 Br1 90.0 6_655 25_656 ?
C3 Pt1 Br1 90.0 25_656 25_656 ?
C3 Pt1 Br1 90.0 . . ?
C3 Pt1 Br1 90.0 30_556 . ?
C3 Pt1 Br1 90.0 6_655 . ?
C3 Pt1 Br1 90.0 25_656 . ?
Br1 Pt1 Br1 180.0 25_656 . ?
N1 Co1 N1 90.0 . 28 ?
N1 Co1 N1 90.000(1) . 4_556 ?
N1 Co1 N1 180.0 28 4_556 ?
N1 Co1 N1 180.0 . 25_556 ?
N1 Co1 N1 90.000(1) 28 25_556 ?
N1 Co1 N1 90.0 4_556 25_556 ?
N1 Co1 O1 90.000(1) . 25_556 ?
N1 Co1 O1 90.000(1) 28 25_556 ?
N1 Co1 O1 90.000(1) 4_556 25_556 ?
N1 Co1 O1 90.000(1) 25_556 25_556 ?
N1 Co1 O1 90.000(1) . . ?
N1 Co1 O1 90.000(1) 28 . ?
N1 Co1 O1 90.000(1) 4_556 . ?
N1 Co1 O1 90.000(1) 25_556 . ?
O1 Co1 O1 180.0 25_556 . ?
N1 C3 Pt1 180.0 . . ?
C3 N1 Co1 180.0 . . ?


_refine_diff_density_max         0.689
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.111

_shelx_res_file                  
;

    ptcnbrco3_0m.res created by SHELXL-2014/7

TITL PtCNBrCo3_0m
REM  Yadorkari-X generated
CELL 0.71073 10.4037 10.4037 10.4037 90.0000 90.0000 90.0000
ZERR 3.0 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000
LATT 1
SYMM +X, +Z, +Y
SYMM +Y, -Z, +X
SYMM +Y, +X, -Z
SYMM +X, -Z, +Y
SYMM -Z, +Y, +X
SYMM +Z, +X, -Y
SYMM +Y, +Z, -X
SYMM +Z, +Y, -X
SYMM -Z, +X, -Y
SYMM +X, +Z, -Y
SYMM +Y, -Z, -X
SYMM +X, -Z, -Y
SYMM -Z, +Y, -X
SYMM +X, -Y, +Z
SYMM +Y, -X, +Z
SYMM +X, -Y, -Z
SYMM +Y, -X, -Z
SYMM -Y, -Z, -X
SYMM -X, -Y, +Z
SYMM -Y, -X, -Z
SYMM -Z, -X, -Y
SYMM -Z, -Y, -X
SYMM +Z, -X, -Y
REM  SPGR Pm-3m cubic
SFAC C N Co Br Pt O
UNIT 12 12 3 6 3 13.998
SIZE 0.20 0.20 0.20
TEMP 23.0
L.S. 10
FMAP 2
PLAN -25
ACTA
CONF
HTAB
LIST 4
BOND $H

WGHT    0.030300    1.265300
FVAR       0.06675
PT1   5    0.500000    0.000000    0.500000    10.06250    0.02044    0.03006 =
         0.02044    0.00000    0.00000    0.00000
CO1   3    0.000000    0.000000    0.500000    10.06250    0.02100    0.02100 =
         0.04378    0.00000    0.00000    0.00000
C3    1    0.307939    0.000000    0.500000    10.25000    0.03290    0.04919 =
         0.04446    0.00000    0.00000    0.00000
N1    2    0.201383    0.000000    0.500000    10.25000    0.02732    0.05623 =
         0.09078    0.00000    0.00000    0.00000
BR1   4    0.500000    0.236681    0.500000    10.12500    0.10959    0.03490 =
         0.10959    0.00000    0.00000    0.00000
O1    6    0.000000    0.000000    0.295172    10.12500    0.15603    0.15603 =
         0.04525    0.00000    0.00000    0.00000
O2    6    0.208716   -0.208716    0.208716    10.16667    0.18388    0.18388 =
         0.18388   -0.08572    0.08572   -0.08572
HKLF 4 1 1 0 0 0 1 0 0 0 1

REM  PtCNBrCo3_0m
REM R1 =  0.0199 for     331 Fo > 4sig(Fo)  and  0.0209 for all     340 data
REM     22 parameters refined using      0 restraints

END

WGHT      0.0303      1.2653

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.689,  deepest hole -0.888,  1-sigma level  0.111
Q1    1   0.1300  0.1300  0.1300  10.16667  0.05    0.69
Q2    1   0.0000  0.0000  0.0628  10.12500  0.05    0.59
Q3    1   0.0000  0.0565  0.3224  10.50000  0.05    0.57
Q4    1   0.4528  0.0513  0.5472  10.50000  0.05    0.52
Q5    1   0.4259  0.1884  0.5000  10.50000  0.05    0.46
Q6    1   0.5000  0.0607  0.4413  10.50000  0.05    0.43
Q7    1   0.0000  0.0000  0.2099  10.12500  0.05    0.38
Q8    1   0.2489  0.2489  0.1791  10.50000  0.05    0.36
Q9    1   0.5000  0.1265  0.5000  10.12500  0.05    0.33
Q10   1   0.5000  0.5000  0.5000  10.02083  0.05    0.30
Q11   1   0.0561 -0.0561  0.5000  10.25000  0.05    0.29
Q12   1   0.5000  0.2741  0.5000  10.12500  0.05    0.28
Q13   1   0.0000  0.0000  0.3595  10.12500  0.05    0.28
Q14   1   0.2465  0.2766  0.3067  11.00000  0.05    0.26
Q15   1   0.4371  0.4371  0.4371  10.16667  0.05    0.26
Q16   1   0.0000 -0.1556  0.5000  10.25000  0.05    0.25
Q17   1   0.0000  0.0615  0.4519  10.50000  0.05    0.24
Q18   1   0.0000  0.0654  0.2087  10.50000  0.05    0.23
Q19   1   0.3053  0.0448  0.5000  10.50000  0.05    0.21
Q20   1   0.3136  0.2748  0.2141  11.00000  0.05    0.21
Q21   1   0.5000  0.0000  0.3695  10.25000  0.05    0.20
Q22   1   0.1435  0.0000  0.1435  10.25000  0.05    0.19
Q23   1   0.5000  0.2103  0.3247  10.50000  0.05    0.18
Q24   1   0.0000  0.0000  0.4606  10.12500  0.05    0.18
Q25   1   0.4394  0.0000  0.3289  10.50000  0.05    0.18
;
_shelx_res_checksum              11132

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_PtCNBrCo_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1503125'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-23 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            'C4 Br2 Co N4 O5.33 Pt'
_chemical_formula_weight         603.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.997(3)
_cell_length_b                   14.997(3)
_cell_length_c                   17.444(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3397.6(17)
_cell_formula_units_Z            9
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_F_000             2379
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    15.652
_shelx_estimated_absorpt_T_min   0.146
_shelx_estimated_absorpt_T_max   0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(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            7767
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         32.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1389
_reflns_number_gt                1336
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0143P)²+116.1985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1389
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_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
Pt01 Pt 0.5000 0.5000 0.5000 0.01428(11) Uani 1 4 d S T P . .
Co02 Co 0.6667 0.8333 0.3333 0.0188(3) Uani 1 4 d S T P . .
Br0 Br 0.57459(5) 0.42541(5) 0.41313(7) 0.0721(5) Uani 1 2 d S T P . .
O0 O 0.7839(7) 0.8920(4) 0.4153(5) 0.075(3) Uani 1 2 d S T P . .
C005 C 0.5598(5) 0.6276(5) 0.4357(3) 0.0285(12) Uani 1 1 d . . . . .
N8 N 0.5930(5) 0.6981(5) 0.3986(3) 0.0393(14) Uani 1 1 d . . . . .
O2 O 0.7186(14) 0.8593(7) 0.5694(6) 0.108(5) Uani 1 2 d S T P . .
O3 O 0.6667 0.3333 0.5653(14) 0.103(8) Uani 1 6 d S T P . .
O4 O 1.0000 1.0000 0.3814(14) 0.126(10) Uani 1 6 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt01 0.01351(13) 0.01351(13) 0.01150(16) 0.00158(6) -0.00158(6) 0.00352(13)
Co02 0.0274(7) 0.0165(4) 0.0161(6) 0.0035(3) 0.0071(5) 0.0137(4)
Br0 0.1076(11) 0.1076(11) 0.0425(7) -0.0101(3) 0.0101(3) 0.0848(11)
O0 0.041(5) 0.121(8) 0.036(4) -0.0053(19) -0.011(4) 0.021(2)
C005 0.035(3) 0.025(3) 0.023(3) 0.004(2) -0.002(2) 0.013(3)
N8 0.050(4) 0.030(3) 0.034(3) 0.013(2) 0.007(3) 0.017(3)
O2 0.181(16) 0.109(7) 0.058(6) 0.001(4) 0.003(8) 0.091(8)
O3 0.107(12) 0.107(12) 0.097(17) 0.000 0.000 0.053(6)
O4 0.147(16) 0.147(16) 0.084(17) 0.000 0.000 0.074(8)

_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
Pt01 C005 2.002(6) . ?
Pt01 C005 2.002(6) 24_665 ?
Pt01 C005 2.002(6) 6_556 ?
Pt01 C005 2.002(6) 19_666 ?
Pt01 Br0 2.4598(13) . ?
Pt01 Br0 2.4598(13) 19_666 ?
Co02 O0 2.089(8) 31_665 ?
Co02 O0 2.089(8) . ?
Co02 N8 2.096(6) 31_665 ?
Co02 N8 2.096(6) . ?
Co02 N8 2.096(6) 23_565 ?
Co02 N8 2.096(6) 17_655 ?
C005 N8 1.121(8) . ?

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
C005 Pt01 C005 89.2(4) . 24_665 ?
C005 Pt01 C005 90.8(4) . 6_556 ?
C005 Pt01 C005 180.0 24_665 6_556 ?
C005 Pt01 C005 180.0 . 19_666 ?
C005 Pt01 C005 90.8(4) 24_665 19_666 ?
C005 Pt01 C005 89.2(4) 6_556 19_666 ?
C005 Pt01 Br0 90.05(19) . . ?
C005 Pt01 Br0 90.06(19) 24_665 . ?
C005 Pt01 Br0 89.94(19) 6_556 . ?
C005 Pt01 Br0 89.94(19) 19_666 . ?
C005 Pt01 Br0 89.95(19) . 19_666 ?
C005 Pt01 Br0 89.95(19) 24_665 19_666 ?
C005 Pt01 Br0 90.05(19) 6_556 19_666 ?
C005 Pt01 Br0 90.05(19) 19_666 19_666 ?
Br0 Pt01 Br0 180.0 . 19_666 ?
O0 Co02 O0 180.0 31_665 . ?
O0 Co02 N8 87.8(3) 31_665 31_665 ?
O0 Co02 N8 92.2(3) . 31_665 ?
O0 Co02 N8 92.2(3) 31_665 . ?
O0 Co02 N8 87.8(3) . . ?
N8 Co02 N8 180.0 31_665 . ?
O0 Co02 N8 92.2(3) 31_665 23_565 ?
O0 Co02 N8 87.8(3) . 23_565 ?
N8 Co02 N8 90.5(4) 31_665 23_565 ?
N8 Co02 N8 89.5(4) . 23_565 ?
O0 Co02 N8 87.8(3) 31_665 17_655 ?
O0 Co02 N8 92.2(3) . 17_655 ?
N8 Co02 N8 89.5(4) 31_665 17_655 ?
N8 Co02 N8 90.5(4) . 17_655 ?
N8 Co02 N8 180.0(3) 23_565 17_655 ?
N8 C005 Pt01 178.9(6) . . ?
C005 N8 Co02 175.3(6) . . ?


_refine_diff_density_max         1.630
_refine_diff_density_min         -11.328
_refine_diff_density_rms         0.250

_shelx_res_file                  
;

    PtCNBrCo_0m_b.res created by SHELXL-2014/7

TITL PtCNBrCo_0m_b_a.res in R-3m
REM  Yadorkari-X generated
CELL 0.71073 14.9969 14.9969 17.4435 90.0000 90.0000 120.0000
ZERR 9.0 0.0034 0.0034 0.0039 0.0000 0.0000 0.0000
LATT 3
SYMM -Y, +X-Y, +Z
SYMM -X+Y, -X, +Z
SYMM +X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM +Y, +X, -Z
REM  SPGR R-3m trigonal
SFAC C N Co Br Pt O
UNIT 36 36 9 18 9 42.03
SIZE 0.20 0.20 0.20
TEMP 293.0
L.S. 10
FMAP 2
PLAN -20
ACTA
CONF
LIST 4
BOND $H

WGHT    0.014300  116.198502
FVAR       0.07082
PT01  5    0.500000    0.500000    0.500000    10.25000    0.01351    0.01351 =
         0.01150    0.00158   -0.00158    0.00352
CO02  3    0.666667    0.833333    0.333333    10.25000    0.02741    0.01653 =
         0.01613    0.00354    0.00707    0.01370
BR0   4    0.574591    0.425409    0.413126    10.50000    0.10764    0.10764 =
         0.04247   -0.01010    0.01010    0.08483
O0    6    0.783940    0.891970    0.415271    10.50000    0.04130    0.12150 =
         0.03598   -0.00533   -0.01067    0.02065
C005  1    0.559810    0.627566    0.435675    11.00000    0.03468    0.02510 =
         0.02346    0.00405   -0.00221    0.01317
N8    2    0.592959    0.698073    0.398628    11.00000    0.04980    0.02992 =
         0.03443    0.01291    0.00710    0.01716
O2    6    0.718647    0.859323    0.569358    10.50000    0.18129    0.10874 =
         0.05799    0.00133    0.00266    0.09064
O3    6    0.666667    0.333333    0.565338    10.16667    0.10657    0.10657 =
         0.09708    0.00000    0.00000    0.05329
O4    6    1.000000    1.000000    0.381437    10.16667    0.14707    0.14707 =
         0.08400    0.00000    0.00000    0.07354
HKLF 4

REM  PtCNBrCo_0m_b_a.res in R-3m
REM R1 =  0.0376 for    1336 Fo > 4sig(Fo)  and  0.0395 for all    1389 data
REM     51 parameters refined using      0 restraints

END

WGHT      0.0143    116.2468

REM Highest difference peak  1.630,  deepest hole-11.328,  1-sigma level  0.250
Q1    1   0.8538  0.9269  0.6650  10.50000  0.05    1.63
Q2    1   1.0247  0.9753  0.4905  10.50000  0.05    1.42
Q3    1   0.5986  0.4687  0.4063  11.00000  0.05    1.30
Q4    1   0.6260  0.6667  0.1667  10.50000  0.05    1.23
Q5    1   0.8806  0.9403  0.6154  10.50000  0.05    0.96
Q6    1   0.7702  0.8851  0.4713  10.50000  0.05    0.87
Q7    1   0.6034  0.8017  0.3415  10.50000  0.05    0.70
Q8    1   0.9747  0.9494  0.7273  10.50000  0.05    0.69
Q9    1   0.4565  0.3333  0.3333  10.50000  0.05    0.69
Q10   1   0.9316  0.9658  0.5701  10.50000  0.05    0.66
Q11   1   1.0000  1.0000  0.6834  10.16667  0.05    0.65
Q12   1   0.4712  0.4511  0.4448  11.00000  0.05    0.64
Q13   1   0.7017  0.8508  0.6075  10.50000  0.05    0.63
Q14   1   0.8128  0.9064  0.5735  10.50000  0.05    0.63
Q15   1   0.7617  0.8808  0.6602  10.50000  0.05    0.62
Q16   1   0.5301  0.4699  0.3560  10.50000  0.05    0.62
Q17   1   0.4682  0.5318  0.4304  10.50000  0.05    0.61
Q18   1   0.5478  0.3027  0.4848  11.00000  0.05    0.61
Q19   1   0.6242  0.3758  0.3408  10.50000  0.05    0.61
Q20   1   0.5462  0.4538  0.4434  10.50000  0.05    0.59
;
_shelx_res_checksum              77375

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_niptcnbr_0m
_database_code_depnum_ccdc_archive 'CCDC 1503124'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-23 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            'C12 Br6 N12 Ni3 O14 Pt3'
_chemical_formula_weight         1776.95

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'
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'
Ni Ni 0.3393 1.1124 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 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.
;

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

_cell_length_a                   10.338(9)
_cell_length_b                   10.338(9)
_cell_length_c                   10.338(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1105(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      25.07
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\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            6252
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.942
_diffrn_reflns_theta_max         28.766
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             326
_reflns_number_gt                297
_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-2013 (Sheldrick 2013)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0309P)²+2.0099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         326
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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
Pt01 Pt 0.5000 0.5000 0.0000 0.0249(2) Uani 1 16 d S T P . .
Ni02 Ni 1.0000 0.5000 0.0000 0.0294(5) Uani 1 16 d S T P . .
Br0 Br 0.5000 0.5000 0.23839(19) 0.1198(12) Uani 1 8 d S T P . .
N0 N 0.8027(9) 0.5000 0.0000 0.065(3) Uani 1 4 d S T P . .
C0 C 0.6927(10) 0.5000 0.0000 0.049(3) Uani 1 4 d S T P . .
O0 O 1.2005(18) 0.2005(18) 0.2005(18) 0.168(8) Uani 1 6 d S T P . .
O1 O 1.0000 0.2981(15) 0.0000 0.099(5) Uani 1 8 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt01 0.0222(3) 0.0222(3) 0.0303(4) 0.000 0.000 0.000
Ni02 0.0242(6) 0.0398(13) 0.0242(6) 0.000 0.000 0.000
Br0 0.1636(19) 0.1636(19) 0.0321(10) 0.000 0.000 0.000
N0 0.026(4) 0.081(7) 0.087(8) 0.000 0.000 0.000
C0 0.030(5) 0.059(7) 0.058(7) 0.000 0.000 0.000
O0 0.168(8) 0.168(8) 0.168(8) 0.080(11) 0.080(11) 0.080(11)
O1 0.120(8) 0.058(8) 0.120(8) 0.000 0.000 0.000

_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
Pt01 C0 1.993(11) . ?
Pt01 C0 1.993(11) 28_665 ?
Pt01 C0 1.993(11) 4 ?
Pt01 C0 1.993(11) 25_665 ?
Pt01 Br0 2.465(3) . ?
Pt01 Br0 2.465(3) 25_665 ?
Ni02 N0 2.040(10) . ?
Ni02 N0 2.040(10) 30_666 ?
Ni02 N0 2.040(10) 6_654 ?
Ni02 N0 2.040(10) 25_765 ?
Ni02 O1 2.088(16) . ?
Ni02 O1 2.088(16) 25_765 ?
N0 C0 1.137(15) . ?

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
C0 Pt01 C0 90.0 . 28_665 ?
C0 Pt01 C0 90.0 . 4 ?
C0 Pt01 C0 180.0 28_665 4 ?
C0 Pt01 C0 180.0 . 25_665 ?
C0 Pt01 C0 90.000(1) 28_665 25_665 ?
C0 Pt01 C0 90.0 4 25_665 ?
C0 Pt01 Br0 90.0 . . ?
C0 Pt01 Br0 90.0 28_665 . ?
C0 Pt01 Br0 90.0 4 . ?
C0 Pt01 Br0 90.0 25_665 . ?
C0 Pt01 Br0 90.0 . 25_665 ?
C0 Pt01 Br0 90.0 28_665 25_665 ?
C0 Pt01 Br0 90.0 4 25_665 ?
C0 Pt01 Br0 90.0 25_665 25_665 ?
Br0 Pt01 Br0 180.0 . 25_665 ?
N0 Ni02 N0 90.0 . 30_666 ?
N0 Ni02 N0 90.0 . 6_654 ?
N0 Ni02 N0 180.0 30_666 6_654 ?
N0 Ni02 N0 180.0 . 25_765 ?
N0 Ni02 N0 90.000(1) 30_666 25_765 ?
N0 Ni02 N0 90.0 6_654 25_765 ?
N0 Ni02 O1 90.000(1) . . ?
N0 Ni02 O1 90.0 30_666 . ?
N0 Ni02 O1 90.0 6_654 . ?
N0 Ni02 O1 90.000(1) 25_765 . ?
N0 Ni02 O1 90.000(1) . 25_765 ?
N0 Ni02 O1 90.0 30_666 25_765 ?
N0 Ni02 O1 90.0 6_654 25_765 ?
N0 Ni02 O1 90.000(1) 25_765 25_765 ?
O1 Ni02 O1 180.0 . 25_765 ?
C0 N0 Ni02 180.0 . . ?
N0 C0 Pt01 180.0 . . ?


_refine_diff_density_max         0.868
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.143

_shelx_res_file                  
;

    niptcnbr_0m.res created by SHELXL-2014/7

TITL niptcnbr_0m_a.res in Pm-3m
REM  Yadorkari-X generated
CELL 0.71073 10.3383 10.3383 10.3383 90.0000 90.0000 90.0000
ZERR 3.0 0.0093 0.0093 0.0093 0.0000 0.0000 0.0000
LATT 1
SYMM +X, +Z, +Y
SYMM +Y, -Z, +X
SYMM +Y, +X, -Z
SYMM +X, -Z, +Y
SYMM -Z, +Y, +X
SYMM +Z, +X, -Y
SYMM +Y, +Z, -X
SYMM +Z, +Y, -X
SYMM -Z, +X, -Y
SYMM +X, +Z, -Y
SYMM +Y, -Z, -X
SYMM +X, -Z, -Y
SYMM -Z, +Y, -X
SYMM +X, -Y, +Z
SYMM +Y, -X, +Z
SYMM +X, -Y, -Z
SYMM +Y, -X, -Z
SYMM -Y, -Z, -X
SYMM -X, -Y, +Z
SYMM -Y, -X, -Z
SYMM -Z, -X, -Y
SYMM -Z, -Y, -X
SYMM +Z, -X, -Y
REM  SPGR Pm-3m cubic
SFAC C N O Ni Br Pt
UNIT 12 12 15 3 6 3
TEMP 23.0
L.S. 99
FMAP 2
PLAN -20
ACTA
CONF
LIST 4
BOND $H
OMIT    0    0    1
OMIT    0    1    1
OMIT    1    1    1
OMIT    1    2    6
OMIT    2    2    5
OMIT    2    5    6
OMIT    0    1    6
OMIT    2    3    6

WGHT    0.030900    2.009900
FVAR       0.21185
PT01  6    0.500000    0.500000    0.000000    10.06250    0.02221    0.02221 =
         0.03033    0.00000    0.00000    0.00000
NI02  4    1.000000    0.500000    0.000000    10.06250    0.02416    0.03977 =
         0.02416    0.00000    0.00000    0.00000
BR0   5    0.500000    0.500000    0.238391    10.12500    0.16359    0.16359 =
         0.03210    0.00000    0.00000    0.00000
N0    2    0.802708    0.500000    0.000000    10.25000    0.02587    0.08133 =
         0.08657    0.00000    0.00000    0.00000
C0    1    0.692746    0.500000    0.000000    10.25000    0.03022    0.05927 =
         0.05775    0.00000    0.00000    0.00000
O0    3    1.200526    0.200526    0.200526    10.16667    0.16830    0.16830 =
         0.16830    0.08040    0.08040    0.08040
O1    3    1.000000    0.298069    0.000000    10.12500    0.12007    0.05808 =
         0.12007    0.00000    0.00000    0.00000
HKLF 4 1 1 0 0 0 1 0 0 0 1

REM  niptcnbr_0m_a.res in Pm-3m
REM R1 =  0.0292 for     297 Fo > 4sig(Fo)  and  0.0347 for all     326 data
REM     22 parameters refined using      0 restraints

END

WGHT      0.0327      1.9268

REM Highest difference peak  0.868,  deepest hole -1.342,  1-sigma level  0.143
Q1    1   1.0000  0.0704  0.0000  10.12500  0.05    0.87
Q2    1   0.5000  0.4525  0.2272  10.50000  0.05    0.81
Q3    1   0.5000  0.4282  0.1994  10.50000  0.05    0.77
Q4    1   0.5000  0.5000  0.1137  10.12500  0.05    0.72
Q5    1   0.5000  0.2018  0.2018  10.25000  0.05    0.65
Q6    1   0.5000  0.5000  0.2703  10.12500  0.05    0.61
Q7    1   1.0000  0.2248  0.0000  10.12500  0.05    0.60
Q8    1   1.0000  0.2849  0.0404  10.50000  0.05    0.50
Q9    1   1.2370  0.4557  0.0000  10.50000  0.05    0.48
Q10   1   1.0000  0.5000 -0.2307  10.25000  0.05    0.42
Q11   1   1.0000  0.2283  0.2283  10.25000  0.05    0.41
Q12   1   0.4318  0.5000  0.0407  10.50000  0.05    0.38
Q13   1   1.1565  0.5000  0.0000  10.25000  0.05    0.38
Q14   1   0.5000  0.4652  0.0000  10.25000  0.05    0.38
Q15   1   0.4284  0.5422  0.0610  11.00000  0.05    0.37
Q16   1   0.5000  0.2892  0.2892  10.25000  0.05    0.36
Q17   1   0.5000  0.2522  0.0429  10.50000  0.05    0.36
Q18   1   1.1009  0.5000 -0.0451  10.50000  0.05    0.35
Q19   1   0.9571  0.2292  0.2292  10.50000  0.05    0.33
Q20   1   0.8365  0.2494  0.2494  10.50000  0.05    0.32
;
_shelx_res_checksum              92959

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3m
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
