# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2054007'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Hf4 O8 S6 Y4)'
_chemical_formula_sum            'Hf2 O4 S3 Y2'
_chemical_formula_weight         694.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.5013(8)
_cell_length_b                   14.1770(15)
_cell_length_c                   3.6710(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    48.426
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.822
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2093
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.940
_diffrn_reflns_theta_max         24.940
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                336
_reflns_number_total             342
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.002
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.0066(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         342
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+4.5823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(Y1) \\sim Ueq: with sigma of
0.0005 and sigma for terminal atoms of 0.0001
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.29396(7) 0.57241(3) 0.5000 0.0034(3) Uani 1 2 d S T P . .
Y1 Y 0.71480(16) 0.66167(8) 0.0000 0.0020(4) Uani 1 2 d S TU P . .
S1 S 0.0000 0.5000 0.0000 0.0081(9) Uani 1 4 d S T P . .
S2 S 0.0276(4) 0.71116(19) 0.5000 0.0050(6) Uani 1 2 d S T P . .
O1 O 0.3668(14) 0.4319(5) 0.5000 0.0036(18) Uani 1 2 d S TU P . .
O2 O 0.3774(13) 0.6227(5) 0.0000 0.0060(17) Uani 1 2 d S TU 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
Hf1 Hf1 3.3753(9) 5_666 ?
Hf1 Y1 3.7927(12) 5_665 ?
Hf1 Y1 3.7927(12) 5_666 ?
Hf1 S1 2.8417(4) . ?
Hf1 S1 2.8417(4) 1_556 ?
Hf1 S2 2.621(3) . ?
Hf1 O1 2.207(9) 5_666 ?
Hf1 O1 2.047(7) . ?
Hf1 O2 2.042(3) . ?
Hf1 O2 2.042(3) 1_556 ?
Y1 Hf1 3.5294(11) 1_554 ?
Y1 Y1 3.6710(4) 6_556 ?
Y1 Y1 3.6710(4) 1_556 ?
Y1 Y1 3.6710(4) 1_554 ?
Y1 S1 2.9481(11) 1_655 ?
Y1 S2 2.828(2) 1_655 ?
Y1 S2 2.846(2) 7_674 ?
Y1 S2 2.846(2) 7_675 ?
Y1 S2 2.828(2) 1_654 ?
Y1 O1 2.326(4) 5_665 ?
Y1 O1 2.326(4) 5_666 ?
Y1 O2 2.262(8) . ?
S1 Hf1 2.8417(4) 5_566 ?
S1 Hf1 2.8417(4) 1_554 ?
S1 Hf1 2.8417(4) 5_565 ?
S1 Y1 2.9480(11) 5_665 ?
S1 Y1 2.9480(11) 1_455 ?
S2 Y1 2.846(2) 7_575 ?
S2 Y1 2.828(2) 1_455 ?
S2 Y1 2.828(2) 1_456 ?
S2 Y1 2.846(2) 7_576 ?
O1 Hf1 2.207(9) 5_666 ?
O1 Y1 2.326(4) 5_665 ?
O1 Y1 2.326(4) 5_666 ?
O2 Hf1 2.042(3) 1_554 ?

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
Hf1 Hf1 Y1 58.649(18) 5_666 5_666 ?
Hf1 Hf1 Y1 58.649(18) 5_666 5_665 ?
Y1 Hf1 Y1 57.89(2) 5_665 5_666 ?
S1 Hf1 Hf1 108.306(16) . 5_666 ?
S1 Hf1 Hf1 108.306(16) 1_556 5_666 ?
S1 Hf1 Y1 89.223(18) . 5_666 ?
S1 Hf1 Y1 50.300(15) . 5_665 ?
S1 Hf1 Y1 50.300(15) 1_556 5_666 ?
S1 Hf1 Y1 89.223(18) 1_556 5_665 ?
S1 Hf1 S1 80.470(14) . 1_556 ?
S2 Hf1 Hf1 168.82(6) . 5_666 ?
S2 Hf1 Y1 130.31(5) . 5_665 ?
S2 Hf1 Y1 130.31(5) . 5_666 ?
S2 Hf1 S1 80.03(5) . . ?
S2 Hf1 S1 80.03(5) . 1_556 ?
O1 Hf1 Hf1 39.2(2) . 5_666 ?
O1 Hf1 Hf1 35.87(17) 5_666 5_666 ?
O1 Hf1 Y1 32.03(10) . 5_665 ?
O1 Hf1 Y1 89.47(15) 5_666 5_665 ?
O1 Hf1 Y1 89.47(15) 5_666 5_666 ?
O1 Hf1 Y1 32.03(10) . 5_666 ?
O1 Hf1 S1 78.70(18) . 1_556 ?
O1 Hf1 S1 78.70(18) . . ?
O1 Hf1 S1 131.47(9) 5_666 1_556 ?
O1 Hf1 S1 131.47(9) 5_666 . ?
O1 Hf1 S2 132.95(18) 5_666 . ?
O1 Hf1 S2 152.0(2) . . ?
O1 Hf1 O1 75.0(3) . 5_666 ?
O2 Hf1 Hf1 90.1(2) . 5_666 ?
O2 Hf1 Hf1 90.1(2) 1_556 5_666 ?
O2 Hf1 Y1 138.1(2) . 5_666 ?
O2 Hf1 Y1 82.79(19) . 5_665 ?
O2 Hf1 Y1 138.1(2) 1_556 5_665 ?
O2 Hf1 Y1 82.79(19) 1_556 5_666 ?
O2 Hf1 S1 74.0(2) 1_556 1_556 ?
O2 Hf1 S1 74.0(2) . . ?
O2 Hf1 S1 152.3(2) 1_556 . ?
O2 Hf1 S1 152.3(2) . 1_556 ?
O2 Hf1 S2 85.0(2) . . ?
O2 Hf1 S2 85.0(2) 1_556 . ?
O2 Hf1 O1 106.1(2) 1_556 . ?
O2 Hf1 O1 75.2(2) . 5_666 ?
O2 Hf1 O1 106.1(2) . . ?
O2 Hf1 O1 75.2(2) 1_556 5_666 ?
O2 Hf1 O2 128.0(4) 1_556 . ?
Hf1 Y1 Y1 121.337(11) 1_554 6_556 ?
Hf1 Y1 Y1 58.663(11) 1_554 1_554 ?
Hf1 Y1 Y1 121.337(11) 1_554 1_556 ?
Y1 Y1 Y1 180.0 1_556 1_554 ?
Y1 Y1 Y1 180.0 1_554 6_556 ?
Y1 Y1 Y1 0.00(5) 1_556 6_556 ?
S1 Y1 Hf1 102.05(3) 1_655 1_554 ?
S1 Y1 Y1 90.0 1_655 1_556 ?
S1 Y1 Y1 90.0 1_655 6_556 ?
S1 Y1 Y1 90.0 1_655 1_554 ?
S2 Y1 Hf1 63.91(6) 7_674 1_554 ?
S2 Y1 Hf1 108.00(4) 1_654 1_554 ?
S2 Y1 Hf1 169.74(5) 1_655 1_554 ?
S2 Y1 Hf1 103.36(6) 7_675 1_554 ?
S2 Y1 Y1 49.53(4) 1_655 1_556 ?
S2 Y1 Y1 130.47(4) 1_655 1_554 ?
S2 Y1 Y1 49.53(4) 1_655 6_556 ?
S2 Y1 Y1 130.47(4) 1_654 6_556 ?
S2 Y1 Y1 49.84(4) 7_674 1_554 ?
S2 Y1 Y1 130.16(4) 7_675 1_554 ?
S2 Y1 Y1 49.84(4) 7_675 6_556 ?
S2 Y1 Y1 130.47(4) 1_654 1_556 ?
S2 Y1 Y1 49.53(4) 1_654 1_554 ?
S2 Y1 Y1 130.16(4) 7_674 6_556 ?
S2 Y1 Y1 49.84(4) 7_675 1_556 ?
S2 Y1 Y1 130.16(4) 7_674 1_556 ?
S2 Y1 S1 139.59(4) 7_675 1_655 ?
S2 Y1 S1 74.96(6) 1_654 1_655 ?
S2 Y1 S1 139.59(4) 7_674 1_655 ?
S2 Y1 S1 74.96(6) 1_655 1_655 ?
S2 Y1 S2 124.67(5) 1_654 7_675 ?
S2 Y1 S2 80.32(8) 7_675 7_674 ?
S2 Y1 S2 124.67(5) 1_655 7_674 ?
S2 Y1 S2 80.94(8) 1_655 1_654 ?
S2 Y1 S2 74.44(3) 1_655 7_675 ?
S2 Y1 S2 74.44(3) 1_654 7_674 ?
O1 Y1 Hf1 91.67(18) 5_666 1_554 ?
O1 Y1 Hf1 37.7(2) 5_665 1_554 ?
O1 Y1 Y1 37.90(13) 5_665 1_554 ?
O1 Y1 Y1 142.10(13) 5_665 1_556 ?
O1 Y1 Y1 37.90(13) 5_666 6_556 ?
O1 Y1 Y1 142.10(13) 5_665 6_556 ?
O1 Y1 Y1 37.90(13) 5_666 1_556 ?
O1 Y1 Y1 142.10(13) 5_666 1_554 ?
O1 Y1 S1 72.54(19) 5_665 1_655 ?
O1 Y1 S1 72.54(19) 5_666 1_655 ?
O1 Y1 S2 144.8(2) 5_666 1_654 ?
O1 Y1 S2 78.07(18) 5_666 1_655 ?
O1 Y1 S2 75.82(16) 5_665 7_674 ?
O1 Y1 S2 140.6(2) 5_666 7_674 ?
O1 Y1 S2 78.07(18) 5_665 1_654 ?
O1 Y1 S2 75.82(16) 5_666 7_675 ?
O1 Y1 S2 144.8(2) 5_665 1_655 ?
O1 Y1 S2 140.6(2) 5_665 7_675 ?
O1 Y1 O1 104.2(3) 5_665 5_666 ?
O2 Y1 Hf1 32.93(6) . 1_554 ?
O2 Y1 Y1 90.0 . 6_556 ?
O2 Y1 Y1 90.000(1) . 1_554 ?
O2 Y1 Y1 90.0 . 1_556 ?
O2 Y1 S1 114.8(2) . 1_655 ?
O2 Y1 S2 139.29(5) . 1_655 ?
O2 Y1 S2 139.29(5) . 1_654 ?
O2 Y1 S2 74.94(16) . 7_675 ?
O2 Y1 S2 74.94(16) . 7_674 ?
O2 Y1 O1 68.9(2) . 5_665 ?
O2 Y1 O1 68.9(2) . 5_666 ?
Hf1 S1 Hf1 80.470(14) . 1_554 ?
Hf1 S1 Hf1 80.470(14) 5_565 5_566 ?
Hf1 S1 Hf1 99.530(14) . 5_566 ?
Hf1 S1 Hf1 180.0 . 5_565 ?
Hf1 S1 Hf1 99.530(14) 5_565 1_554 ?
Hf1 S1 Hf1 180.000(16) 5_566 1_554 ?
Hf1 S1 Y1 81.83(2) 1_554 5_665 ?
Hf1 S1 Y1 98.17(2) 5_566 5_665 ?
Hf1 S1 Y1 81.83(2) 5_565 1_455 ?
Hf1 S1 Y1 98.17(2) . 1_455 ?
Hf1 S1 Y1 98.17(2) 1_554 1_455 ?
Hf1 S1 Y1 98.17(2) 5_565 5_665 ?
Hf1 S1 Y1 81.83(2) . 5_665 ?
Hf1 S1 Y1 81.83(2) 5_566 1_455 ?
Y1 S1 Y1 180.0 5_665 1_455 ?
Hf1 S2 Y1 106.79(8) . 1_456 ?
Hf1 S2 Y1 101.13(8) . 7_576 ?
Hf1 S2 Y1 106.79(8) . 1_455 ?
Hf1 S2 Y1 101.13(8) . 7_575 ?
Y1 S2 Y1 80.32(8) 7_576 7_575 ?
Y1 S2 Y1 152.03(11) 1_455 7_576 ?
Y1 S2 Y1 80.94(8) 1_455 1_456 ?
Y1 S2 Y1 92.64(3) 1_455 7_575 ?
Y1 S2 Y1 152.03(11) 1_456 7_575 ?
Y1 S2 Y1 92.64(3) 1_456 7_576 ?
Hf1 O1 Hf1 105.0(3) . 5_666 ?
Hf1 O1 Y1 120.1(2) . 5_665 ?
Hf1 O1 Y1 102.2(2) 5_666 5_666 ?
Hf1 O1 Y1 120.1(2) . 5_666 ?
Hf1 O1 Y1 102.2(2) 5_666 5_665 ?
Y1 O1 Y1 104.2(3) 5_665 5_666 ?
Hf1 O2 Hf1 128.0(4) 1_554 . ?
Hf1 O2 Y1 110.1(2) 1_554 . ?
Hf1 O2 Y1 110.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2054008'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(O8 S6 Tm4 Zr4)'
_chemical_formula_sum            'O4 S3 Tm2 Zr2'
_chemical_formula_weight         680.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.4784(7)
_cell_length_b                   14.1361(16)
_cell_length_c                   3.6618(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     335.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    910
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.153
_exptl_absorpt_coefficient_mu    30.098
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.739
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1307
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                357
_reflns_number_total             402
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         402
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+5.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Zr1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0001
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zr1 Zr 0.29151(19) 0.57282(9) 0.5000 0.0008(3) Uani 1 2 d S TU P . .
Tm1 Tm 0.71329(9) 0.66195(5) 0.0000 0.0067(2) Uani 1 2 d S T P . .
S1 S 0.0000 0.5000 0.0000 0.0073(10) Uani 1 4 d S T P . .
S2 S 0.0209(5) 0.7121(3) 0.5000 0.0061(7) Uani 1 2 d S T P . .
O1 O 0.3639(16) 0.4301(6) 0.5000 0.0062(19) Uani 1 2 d S T P . .
O2 O 0.3741(17) 0.6215(7) 0.0000 0.011(2) Uani 1 2 d S T 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
Zr1 Zr1 0.000(3) 6_556 ?
Zr1 Zr1 3.396(3) 5_666 ?
Zr1 Zr1 3.6618(5) 1_554 ?
Zr1 Zr1 3.6618(5) 1_556 ?
Zr1 Tm1 3.5222(13) 1_556 ?
Zr1 S1 2.8246(10) 1_556 ?
Zr1 S1 2.8246(10) . ?
Zr1 S2 2.636(4) . ?
Zr1 O1 2.233(10) 5_666 ?
Zr1 O1 2.071(9) . ?
Zr1 O2 2.028(4) . ?
Zr1 O2 2.028(4) 1_556 ?
Tm1 Zr1 3.7904(13) 5_666 ?
Tm1 Zr1 3.7904(13) 5_665 ?
Tm1 Tm1 3.6618(5) 1_554 ?
Tm1 Tm1 3.6618(5) 1_556 ?
Tm1 S1 2.9480(7) 1_655 ?
Tm1 S2 2.798(3) 1_655 ?
Tm1 S2 2.842(3) 7_674 ?
Tm1 S2 2.798(3) 1_654 ?
Tm1 S2 2.842(3) 7_675 ?
Tm1 O1 2.301(6) 5_666 ?
Tm1 O1 2.301(6) 5_665 ?
Tm1 O2 2.271(11) . ?
S1 Zr1 2.8246(10) 6 ?
S1 Zr1 2.8246(10) 1_554 ?
S1 Zr1 2.8246(10) 6_556 ?
S1 Zr1 2.8246(10) 5_566 ?
S1 Zr1 2.8246(10) 5_565 ?
S1 Tm1 2.9480(7) 1_455 ?
S1 Tm1 2.9480(7) 5_665 ?
S2 Zr1 2.636(4) 6_556 ?
S2 Tm1 2.842(3) 7_575 ?
S2 Tm1 2.798(3) 1_456 ?
S2 Tm1 2.798(3) 1_455 ?
S2 Tm1 2.842(3) 7_576 ?
O1 Zr1 2.233(10) 5_666 ?
O1 Zr1 2.071(9) 6_556 ?
O1 Tm1 2.301(6) 5_665 ?
O1 Tm1 2.301(6) 5_666 ?
O2 Zr1 2.028(4) 6_556 ?
O2 Zr1 2.028(4) 6 ?
O2 Zr1 2.028(4) 1_554 ?

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
Zr1 Zr1 Zr1 0(10) 6_556 5_666 ?
Zr1 Zr1 Zr1 0(10) 6_556 1_556 ?
Zr1 Zr1 Zr1 90.0 5_666 1_554 ?
Zr1 Zr1 Zr1 180.0 1_554 1_556 ?
Zr1 Zr1 Zr1 90.000(1) 5_666 1_556 ?
Zr1 Zr1 Zr1 0(10) 6_556 1_554 ?
Zr1 Zr1 Tm1 66.41(4) 5_666 1_556 ?
Zr1 Zr1 Tm1 0(10) 6_556 1_556 ?
Zr1 Zr1 S1 0.00(7) 6_556 1_556 ?
Zr1 Zr1 S1 0.00(7) 6_556 . ?
Zr1 Zr1 S2 0(10) 6_556 . ?
Zr1 Zr1 O1 0(10) 6_556 5_666 ?
Zr1 Zr1 O1 0(10) 6_556 . ?
Zr1 Zr1 O2 0(10) 6_556 . ?
Zr1 Zr1 O2 0(10) 6_556 1_556 ?
Tm1 Zr1 Zr1 121.320(13) 1_556 1_554 ?
Tm1 Zr1 Zr1 58.680(13) 1_556 1_556 ?
S1 Zr1 Zr1 108.11(5) 1_556 5_666 ?
S1 Zr1 Zr1 130.406(17) 1_556 1_554 ?
S1 Zr1 Zr1 49.595(17) 1_556 1_556 ?
S1 Zr1 Zr1 108.11(5) . 5_666 ?
S1 Zr1 Zr1 49.594(17) . 1_554 ?
S1 Zr1 Zr1 130.406(17) . 1_556 ?
S1 Zr1 Tm1 108.186(11) 1_556 1_556 ?
S1 Zr1 Tm1 170.40(3) . 1_556 ?
S1 Zr1 S1 80.81(3) . 1_556 ?
S2 Zr1 Zr1 168.99(10) . 5_666 ?
S2 Zr1 Zr1 90.0 . 1_554 ?
S2 Zr1 Zr1 90.0 . 1_556 ?
S2 Zr1 Tm1 104.40(7) . 1_556 ?
S2 Zr1 S1 80.07(6) . . ?
S2 Zr1 S1 80.07(6) . 1_556 ?
O1 Zr1 Zr1 36.2(2) 5_666 5_666 ?
O1 Zr1 Zr1 90.0 . 1_554 ?
O1 Zr1 Zr1 90.0 . 1_556 ?
O1 Zr1 Zr1 90.0 5_666 1_556 ?
O1 Zr1 Zr1 39.6(3) . 5_666 ?
O1 Zr1 Zr1 90.0 5_666 1_554 ?
O1 Zr1 Tm1 39.74(14) 5_666 1_556 ?
O1 Zr1 Tm1 100.0(3) . 1_556 ?
O1 Zr1 S1 78.3(2) . . ?
O1 Zr1 S1 131.43(12) 5_666 . ?
O1 Zr1 S1 131.43(12) 5_666 1_556 ?
O1 Zr1 S1 78.3(2) . 1_556 ?
O1 Zr1 S2 132.7(3) 5_666 . ?
O1 Zr1 S2 151.4(3) . . ?
O1 Zr1 O1 75.8(4) . 5_666 ?
O2 Zr1 Zr1 89.8(3) 1_556 5_666 ?
O2 Zr1 Zr1 154.5(3) 1_556 1_554 ?
O2 Zr1 Zr1 89.8(3) . 5_666 ?
O2 Zr1 Zr1 25.5(3) 1_556 1_556 ?
O2 Zr1 Zr1 154.5(3) . 1_556 ?
O2 Zr1 Zr1 25.5(3) . 1_554 ?
O2 Zr1 Tm1 37.3(3) 1_556 1_556 ?
O2 Zr1 Tm1 98.2(3) . 1_556 ?
O2 Zr1 S1 152.3(3) . 1_556 ?
O2 Zr1 S1 152.3(3) 1_556 . ?
O2 Zr1 S1 73.4(3) 1_556 1_556 ?
O2 Zr1 S1 73.4(3) . . ?
O2 Zr1 S2 85.5(3) 1_556 . ?
O2 Zr1 S2 85.5(3) . . ?
O2 Zr1 O1 105.7(3) . . ?
O2 Zr1 O1 75.1(3) 1_556 5_666 ?
O2 Zr1 O1 75.1(3) . 5_666 ?
O2 Zr1 O1 105.7(3) 1_556 . ?
O2 Zr1 O2 129.1(5) 1_556 . ?
Zr1 Tm1 Zr1 57.77(2) 5_665 5_666 ?
Tm1 Tm1 Zr1 61.116(11) 1_556 5_666 ?
Tm1 Tm1 Zr1 118.884(11) 1_556 5_665 ?
Tm1 Tm1 Zr1 118.884(11) 1_554 5_666 ?
Tm1 Tm1 Zr1 61.116(11) 1_554 5_665 ?
Tm1 Tm1 Tm1 180.0 1_554 1_556 ?
S1 Tm1 Zr1 47.57(2) 1_655 5_666 ?
S1 Tm1 Zr1 47.57(2) 1_655 5_665 ?
S1 Tm1 Tm1 90.0 1_655 1_554 ?
S1 Tm1 Tm1 90.0 1_655 1_556 ?
S2 Tm1 Zr1 103.52(6) 7_674 5_665 ?
S2 Tm1 Zr1 148.89(7) 7_675 5_665 ?
S2 Tm1 Zr1 103.52(6) 7_675 5_666 ?
S2 Tm1 Zr1 148.89(7) 7_674 5_666 ?
S2 Tm1 Zr1 84.93(7) 1_654 5_665 ?
S2 Tm1 Zr1 84.93(7) 1_655 5_666 ?
S2 Tm1 Zr1 122.94(8) 1_654 5_666 ?
S2 Tm1 Zr1 122.94(8) 1_655 5_665 ?
S2 Tm1 Tm1 49.12(4) 1_654 1_554 ?
S2 Tm1 Tm1 130.11(5) 7_675 1_554 ?
S2 Tm1 Tm1 130.88(5) 1_655 1_554 ?
S2 Tm1 Tm1 130.11(5) 7_674 1_556 ?
S2 Tm1 Tm1 49.89(5) 7_675 1_556 ?
S2 Tm1 Tm1 49.89(5) 7_674 1_554 ?
S2 Tm1 Tm1 49.12(5) 1_655 1_556 ?
S2 Tm1 Tm1 130.88(4) 1_654 1_556 ?
S2 Tm1 S1 75.40(7) 1_655 1_655 ?
S2 Tm1 S1 75.40(7) 1_654 1_655 ?
S2 Tm1 S1 139.72(5) 7_674 1_655 ?
S2 Tm1 S1 139.72(5) 7_675 1_655 ?
S2 Tm1 S2 80.23(9) 7_675 7_674 ?
S2 Tm1 S2 125.12(5) 1_654 7_675 ?
S2 Tm1 S2 74.45(4) 1_655 7_675 ?
S2 Tm1 S2 74.45(4) 1_654 7_674 ?
S2 Tm1 S2 81.75(9) 1_655 1_654 ?
S2 Tm1 S2 125.12(4) 1_655 7_674 ?
O1 Tm1 Zr1 83.53(19) 5_665 5_666 ?
O1 Tm1 Zr1 28.2(2) 5_666 5_666 ?
O1 Tm1 Zr1 28.2(2) 5_665 5_665 ?
O1 Tm1 Zr1 83.53(19) 5_666 5_665 ?
O1 Tm1 Tm1 37.29(19) 5_666 1_556 ?
O1 Tm1 Tm1 142.71(19) 5_666 1_554 ?
O1 Tm1 Tm1 142.71(19) 5_665 1_556 ?
O1 Tm1 Tm1 37.29(19) 5_665 1_554 ?
O1 Tm1 S1 72.4(2) 5_666 1_655 ?
O1 Tm1 S1 72.4(2) 5_665 1_655 ?
O1 Tm1 S2 145.0(3) 5_666 1_654 ?
O1 Tm1 S2 140.5(3) 5_666 7_674 ?
O1 Tm1 S2 75.3(2) 5_665 7_674 ?
O1 Tm1 S2 145.0(3) 5_665 1_655 ?
O1 Tm1 S2 77.1(2) 5_665 1_654 ?
O1 Tm1 S2 75.3(2) 5_666 7_675 ?
O1 Tm1 S2 77.1(2) 5_666 1_655 ?
O1 Tm1 S2 140.5(3) 5_665 7_675 ?
O1 Tm1 O1 105.4(4) 5_665 5_666 ?
O2 Tm1 Zr1 76.8(2) . 5_666 ?
O2 Tm1 Zr1 76.8(2) . 5_665 ?
O2 Tm1 Tm1 90.0 . 1_554 ?
O2 Tm1 Tm1 90.0 . 1_556 ?
O2 Tm1 S1 114.5(3) . 1_655 ?
O2 Tm1 S2 138.87(5) . 1_655 ?
O2 Tm1 S2 74.5(2) . 7_675 ?
O2 Tm1 S2 138.87(5) . 1_654 ?
O2 Tm1 S2 74.5(2) . 7_674 ?
O2 Tm1 O1 69.4(3) . 5_665 ?
O2 Tm1 O1 69.4(3) . 5_666 ?
Zr1 S1 Zr1 99.19(3) 1_554 5_565 ?
Zr1 S1 Zr1 180.0 1_554 5_566 ?
Zr1 S1 Zr1 99.19(3) 6_556 5_566 ?
Zr1 S1 Zr1 99.19(3) 6 5_565 ?
Zr1 S1 Zr1 180.0 6_556 5_565 ?
Zr1 S1 Zr1 180.0 . 5_565 ?
Zr1 S1 Zr1 180.0 6 5_566 ?
Zr1 S1 Zr1 0.00(6) 6_556 . ?
Zr1 S1 Zr1 80.81(3) . 6 ?
Zr1 S1 Zr1 80.81(3) 5_565 5_566 ?
Zr1 S1 Zr1 80.81(3) 6_556 6 ?
Zr1 S1 Zr1 80.81(3) 6_556 1_554 ?
Zr1 S1 Zr1 99.19(3) . 5_566 ?
Zr1 S1 Zr1 80.81(3) . 1_554 ?
Zr1 S1 Zr1 0.00(6) 1_554 6 ?
Zr1 S1 Tm1 82.05(3) 6_556 5_665 ?
Zr1 S1 Tm1 97.95(3) 5_565 5_665 ?
Zr1 S1 Tm1 82.05(3) 6 5_665 ?
Zr1 S1 Tm1 97.95(3) 6_556 1_455 ?
Zr1 S1 Tm1 82.05(3) 5_565 1_455 ?
Zr1 S1 Tm1 82.05(3) . 5_665 ?
Zr1 S1 Tm1 97.95(3) 6 1_455 ?
Zr1 S1 Tm1 82.05(3) 5_566 1_455 ?
Zr1 S1 Tm1 97.95(3) 5_566 5_665 ?
Zr1 S1 Tm1 82.05(3) 1_554 5_665 ?
Zr1 S1 Tm1 97.95(3) . 1_455 ?
Zr1 S1 Tm1 97.95(3) 1_554 1_455 ?
Tm1 S1 Tm1 180.0 5_665 1_455 ?
Zr1 S2 Zr1 0.00(4) 6_556 . ?
Zr1 S2 Tm1 100.16(9) 6_556 7_575 ?
Zr1 S2 Tm1 100.16(9) . 7_576 ?
Zr1 S2 Tm1 106.53(10) 6_556 1_455 ?
Zr1 S2 Tm1 100.16(9) . 7_575 ?
Zr1 S2 Tm1 106.53(10) . 1_455 ?
Zr1 S2 Tm1 100.16(9) 6_556 7_576 ?
Zr1 S2 Tm1 106.53(10) . 1_456 ?
Zr1 S2 Tm1 106.53(10) 6_556 1_456 ?
Tm1 S2 Tm1 92.84(4) 1_456 7_576 ?
Tm1 S2 Tm1 153.23(14) 1_456 7_575 ?
Tm1 S2 Tm1 92.84(4) 1_455 7_575 ?
Tm1 S2 Tm1 80.23(9) 7_576 7_575 ?
Tm1 S2 Tm1 153.23(14) 1_455 7_576 ?
Tm1 S2 Tm1 81.75(9) 1_455 1_456 ?
Zr1 O1 Zr1 104.2(4) . 5_666 ?
Zr1 O1 Zr1 104.2(4) 6_556 5_666 ?
Zr1 O1 Zr1 0.00(7) 6_556 . ?
Zr1 O1 Tm1 120.1(3) . 5_665 ?
Zr1 O1 Tm1 101.9(3) 5_666 5_666 ?
Zr1 O1 Tm1 101.9(3) 5_666 5_665 ?
Zr1 O1 Tm1 120.1(3) 6_556 5_665 ?
Zr1 O1 Tm1 120.1(3) . 5_666 ?
Zr1 O1 Tm1 120.1(3) 6_556 5_666 ?
Tm1 O1 Tm1 105.4(4) 5_665 5_666 ?
Zr1 O2 Zr1 129.1(5) 6 6_556 ?
Zr1 O2 Zr1 0.00(10) 6_556 . ?
Zr1 O2 Zr1 129.1(5) 6 . ?
Zr1 O2 Zr1 129.1(5) 1_554 . ?
Zr1 O2 Zr1 0.00(10) 6 1_554 ?
Zr1 O2 Zr1 129.1(5) 1_554 6_556 ?
Zr1 O2 Tm1 109.9(3) 6 . ?
Zr1 O2 Tm1 109.9(3) . . ?
Zr1 O2 Tm1 109.9(3) 1_554 . ?
Zr1 O2 Tm1 109.9(3) 6_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hs33
_database_code_depnum_ccdc_archive 'CCDC 2054009'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N9 O5 Pt'
_chemical_formula_sum            'C24 H19 N9 O5 Pt'
_chemical_formula_weight         708.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.40510(12)
_cell_length_b                   8.24493(17)
_cell_length_c                   21.2074(4)
_cell_angle_alpha                92.7868(16)
_cell_angle_beta                 90.0429(14)
_cell_angle_gamma                106.8637(16)
_cell_volume                     1237.51(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6740
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  52.00   1.00    3.00    --   11.41 -99.00  30.00   77
  2  ω    -13.00  86.00   1.00    3.00    --   11.41  38.00 -60.00   99
  3  ω    -17.00  85.00   1.00    3.00    --   11.41  57.00-180.00  102
  4  ω    -21.00  88.00   1.00    3.00    --   11.41  77.00  30.00  109
  5  ω    -25.00  52.00   1.00    3.00    --   11.41 -99.00 120.00   77
  6  ω    -45.00  64.00   1.00    3.00    --  -12.35  77.00 150.00  109
  7  ω    -41.00  61.00   1.00    3.00    --  -12.35  57.00 -90.00  102
  8  ω    -88.00 -37.00   1.00    3.00    --  -12.35 154.00 -85.13   51
  9  ω    -63.00  36.00   1.00    3.00    --   11.41 -38.00  30.00   99
 10  ω    -71.00 -22.00   1.00    3.00    --  -12.35 129.00  68.19   49
 11  ω    -83.00 -32.00   1.00    3.00    --  -12.35 147.00   0.35   51
 12  ω    -81.00 -31.00   1.00    3.00    --  -12.35 145.00-127.49   50
 13  ω    -84.00 -33.00   1.00    3.00    --  -12.35 149.00  92.45   51
 14  ω    -67.00 -16.00   1.00    3.00    --  -12.35 122.00 162.00   51
 15  ω    -77.00  -8.00   1.00    3.00    --   11.41   0.00-120.00   69
 16  ω    -77.00 100.00   1.00    3.00    --   11.41   0.00-180.00  177
 17  ω    -77.00 100.00   1.00    3.00    --   11.41   0.00-150.00  177
 18  ω    -25.00  29.00   1.00    3.00    --  -12.35 -99.00-120.00   54
 19  ω    -67.00 -16.00   1.00    3.00    --  -12.35 122.00-152.38   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223181000
_diffrn_orient_matrix_UB_12      -0.0789945000
_diffrn_orient_matrix_UB_13      -0.0174938000
_diffrn_orient_matrix_UB_21      -0.0231218000
_diffrn_orient_matrix_UB_22      -0.0431235000
_diffrn_orient_matrix_UB_23      0.0283611000
_diffrn_orient_matrix_UB_31      -0.0948026000
_diffrn_orient_matrix_UB_32      0.0015067000
_diffrn_orient_matrix_UB_33      -0.0033485000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6317
_reflns_number_total             6820
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
The naphthalimide ring was modeled as disordered over two positions related by a small twist about 
the N22-C21 bond. The occupancy was linked to a free variable which refined to 48:52. 
Some SIMU restraints were used to give some of the disordered atoms similar thermal parameters 
to neighbouring atoms. The hydrogen on the OH was located in a difference map but placed at a 
calculated position for the refinement. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim N22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C20 \\sim C21A \\sim N22A \\sim C34A \\sim C32A \\sim C31A: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Sof(C23A)=Sof(O23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(C34A)=Sof(O34A)=Sof(N22A)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(N22)=Sof(C23)=Sof(O23)=Sof(C24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C34)=Sof(O34)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21A(H21C,H21D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C25(H25), C25A(H25A), C26(H26), C26A(H26A), C27(H27),
 C27A(H27A), C29(H29), C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7383(3) 0.1528(3) 0.11582(10) 0.0211(4) Uani 1 1 d . . . . .
Pt1 Pt 0.60873(2) 0.33581(2) 0.14100(2) 0.01451(3) Uani 1 1 d . . . . .
N2 N 0.6412(3) 0.0251(3) 0.08837(10) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.5607(3) -0.0995(3) 0.06206(12) 0.0316(5) Uani 1 1 d . . . . .
O1 O 0.4452(2) 0.2913(2) 0.06433(8) 0.0233(4) Uani 1 1 d . . . . .
H1 H 0.487196 0.234717 0.037127 0.035 Uiso 1 1 calc GR . . . .
N4 N 0.4799(3) 0.5193(3) 0.16209(10) 0.0208(4) Uani 1 1 d . . . . .
N5 N 0.5731(3) 0.6445(3) 0.19276(11) 0.0251(5) Uani 1 1 d . . . . .
N6 N 0.6492(4) 0.7673(3) 0.22104(15) 0.0457(7) Uani 1 1 d . . . . .
N7 N 0.3985(3) 0.1653(3) 0.18529(10) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.2186(3) 0.1668(3) 0.17643(13) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.191740 0.241204 0.147398 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0732(4) 0.0619(4) 0.20888(15) 0.0322(7) Uani 1 1 d . . . . .
H9 H -0.052783 0.065290 0.202798 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1122(4) -0.0488(4) 0.25054(15) 0.0363(7) Uani 1 1 d . . . . .
H10 H 0.013847 -0.121710 0.273409 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2964(4) -0.0508(4) 0.25809(15) 0.0339(7) Uani 1 1 d . . . . .
H11 H 0.326048 -0.126702 0.285865 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4375(4) 0.0579(3) 0.22516(13) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.564426 0.056852 0.230774 0.029 Uiso 1 1 calc R . . . .
N13 N 0.8167(3) 0.5088(3) 0.09662(9) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.7714(4) 0.6041(3) 0.05313(12) 0.0216(5) Uani 1 1 d . . . . .
H14 H 0.642601 0.586873 0.042107 0.026 Uiso 1 1 calc R . . . .
C15 C 0.9099(4) 0.7272(4) 0.02414(13) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.876702 0.794066 -0.006596 0.032 Uiso 1 1 calc R . . . .
C16 C 1.0975(4) 0.7518(4) 0.04049(13) 0.0282(6) Uani 1 1 d . . . . .
H16 H 1.194189 0.837290 0.021773 0.034 Uiso 1 1 calc R . . . .
C17 C 1.1422(4) 0.6502(4) 0.08438(13) 0.0279(6) Uani 1 1 d . . . . .
H17 H 1.270182 0.663551 0.095466 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9991(3) 0.5294(3) 0.11186(12) 0.0226(5) Uani 1 1 d . . . . .
H18 H 1.029473 0.459590 0.142038 0.027 Uiso 1 1 calc R . . . .
O19 O 0.7877(2) 0.3829(2) 0.21688(8) 0.0185(3) Uani 1 1 d . . . . .
C20 C 0.7355(3) 0.4080(3) 0.27463(11) 0.0193(5) Uani 1 1 d . U . . .
O20 O 0.5804(2) 0.4113(2) 0.29110(8) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.8898(15) 0.4061(11) 0.3205(6) 0.0208(17) Uani 0.484(7) 1 d . U P A 1
H21A H 0.914315 0.294202 0.316799 0.025 Uiso 0.484(7) 1 calc R . P A 1
H21B H 1.007338 0.493681 0.309947 0.025 Uiso 0.484(7) 1 calc R . P A 1
N22 N 0.8374(19) 0.4392(13) 0.3861(8) 0.0192(16) Uani 0.484(7) 1 d . U P A 1
C23 C 0.7370(11) 0.2966(13) 0.4174(5) 0.0193(14) Uani 0.484(7) 1 d . U P A 1
C23A C 0.7999(10) 0.3267(11) 0.4187(4) 0.0202(16) Uani 0.516(7) 1 d . . P A 2
O23 O 0.6939(9) 0.1590(7) 0.3910(3) 0.0313(13) Uani 0.484(7) 1 d . . P A 1
O23A O 0.7930(10) 0.1885(7) 0.3933(3) 0.0369(13) Uani 0.516(7) 1 d . . P A 2
C24 C 0.6899(11) 0.3311(14) 0.4840(5) 0.0195(14) Uani 0.484(7) 1 d . U P A 1
C24A C 0.7523(9) 0.3492(12) 0.4854(4) 0.0188(15) Uani 0.516(7) 1 d . . P A 2
C25 C 0.5930(10) 0.1964(7) 0.5184(3) 0.0219(12) Uani 0.484(7) 1 d . U P A 1
H25 H 0.560351 0.084610 0.499494 0.026 Uiso 0.484(7) 1 calc R . P A 1
C25A C 0.7120(10) 0.2145(7) 0.5233(3) 0.0262(14) Uani 0.516(7) 1 d . . P A 2
H25A H 0.723600 0.108344 0.507406 0.031 Uiso 0.516(7) 1 calc R . P A 2
C26 C 0.5413(10) 0.2223(7) 0.5815(3) 0.0230(12) Uani 0.484(7) 1 d . U P A 1
H26 H 0.472418 0.128570 0.604427 0.028 Uiso 0.484(7) 1 calc R . P A 1
C26A C 0.6533(10) 0.2313(7) 0.5859(3) 0.0281(14) Uani 0.516(7) 1 d . . P A 2
H26A H 0.618634 0.135294 0.611170 0.034 Uiso 0.516(7) 1 calc R . P A 2
C27 C 0.5900(12) 0.3801(16) 0.6090(6) 0.0194(14) Uani 0.484(7) 1 d . U P A 1
H27 H 0.556904 0.396054 0.651682 0.023 Uiso 0.484(7) 1 calc R . P A 1
C27A C 0.6462(10) 0.3874(15) 0.6105(5) 0.0248(18) Uani 0.516(7) 1 d . . P A 2
H27A H 0.608487 0.398410 0.652962 0.030 Uiso 0.516(7) 1 calc R . P A 2
C28 C 0.6930(3) 0.5272(3) 0.57440(11) 0.0182(5) Uani 1 1 d . U . . .
C29 C 0.7451(14) 0.6964(18) 0.6029(7) 0.0212(15) Uani 0.484(7) 1 d . U P A 1
H29 H 0.713901 0.717076 0.645367 0.025 Uiso 0.484(7) 1 calc R . P A 1
C29A C 0.6931(11) 0.6890(16) 0.5968(5) 0.0251(19) Uani 0.516(7) 1 d . . P A 2
H29A H 0.664412 0.705072 0.639904 0.030 Uiso 0.516(7) 1 calc R . P A 2
C30 C 0.8400(10) 0.8259(7) 0.5675(3) 0.0216(12) Uani 0.484(7) 1 d . U P A 1
H30 H 0.877741 0.938134 0.585989 0.026 Uiso 0.484(7) 1 calc R . P A 1
C30A C 0.7328(10) 0.8268(7) 0.5594(3) 0.0272(14) Uani 0.516(7) 1 d . . P A 2
H30A H 0.729698 0.934445 0.576608 0.033 Uiso 0.516(7) 1 calc R . P A 2
C31 C 0.8840(10) 0.7981(6) 0.5041(3) 0.0209(13) Uani 0.484(7) 1 d . . P A 1
H31 H 0.946490 0.891441 0.479841 0.025 Uiso 0.484(7) 1 calc R . P A 1
C31A C 0.7782(9) 0.8072(7) 0.4950(3) 0.0240(12) Uani 0.516(7) 1 d . U P A 2
H31A H 0.800725 0.900643 0.468655 0.029 Uiso 0.516(7) 1 calc R . P A 2
C32 C 0.8362(12) 0.6345(13) 0.4770(5) 0.0169(17) Uani 0.484(7) 1 d . . P A 1
C32A C 0.7896(13) 0.6526(13) 0.4709(5) 0.0175(14) Uani 0.516(7) 1 d . U P A 2
C33 C 0.7433(3) 0.5034(3) 0.51066(11) 0.0164(5) Uani 1 1 d . . . . .
C34 C 0.8887(14) 0.6079(15) 0.4102(6) 0.021(2) Uani 0.484(7) 1 d . . P A 1
C34A C 0.8481(14) 0.6344(13) 0.4055(5) 0.0181(15) Uani 0.516(7) 1 d . U P A 2
O34 O 0.9696(9) 0.7246(7) 0.3778(3) 0.0313(13) Uani 0.484(7) 1 d . . P A 1
O34A O 0.8906(8) 0.7509(7) 0.3699(2) 0.0293(12) Uani 0.516(7) 1 d . . P A 2
N22A N 0.8603(17) 0.4740(12) 0.3849(7) 0.0179(15) Uani 0.516(7) 1 d . U P A 2
C21A C 0.9127(14) 0.4551(10) 0.3199(5) 0.0179(14) Uani 0.516(7) 1 d . U P A 2
H21C H 0.976698 0.365184 0.315843 0.021 Uiso 0.516(7) 1 calc R . P A 2
H21D H 1.002624 0.562629 0.307456 0.021 Uiso 0.516(7) 1 calc R . 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
N1 Pt1 2.060(2) . ?
N1 N2 1.210(3) . ?
Pt1 O1 1.9814(16) . ?
Pt1 N4 2.042(2) . ?
Pt1 N7 2.035(2) . ?
Pt1 N13 2.0372(19) . ?
Pt1 O19 2.0333(16) . ?
N2 N3 1.145(3) . ?
O1 H1 0.8400 . ?
N4 N5 1.219(3) . ?
N5 N6 1.145(3) . ?
N7 C8 1.349(3) . ?
N7 C12 1.342(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
N13 C14 1.343(3) . ?
N13 C18 1.349(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
O19 C20 1.309(3) . ?
C20 O20 1.209(3) . ?
C20 C21 1.504(12) . ?
C20 C21A 1.569(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N22 1.479(15) . ?
N22 C23 1.394(13) . ?
N22 C34 1.402(14) . ?
C23 O23 1.196(12) . ?
C23 C24 1.489(14) . ?
C23A O23A 1.224(11) . ?
C23A C24A 1.472(12) . ?
C23A N22A 1.399(11) . ?
C24 C25 1.378(12) . ?
C24 C33 1.446(11) . ?
C24A C25A 1.366(10) . ?
C24A C33 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.410(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(14) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.380(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.465(12) . ?
C27A H27A 0.9500 . ?
C27A C28 1.375(12) . ?
C28 C29 1.437(14) . ?
C28 C29A 1.394(14) . ?
C28 C33 1.422(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.356(15) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.379(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.418(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(11) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.376(11) . ?
C32 C33 1.340(11) . ?
C32 C34 1.491(14) . ?
C32A C33 1.482(10) . ?
C32A C34A 1.467(14) . ?
C34 O34 1.220(13) . ?
C34A O34A 1.220(12) . ?
C34A N22A 1.401(14) . ?
N22A C21A 1.446(14) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 Pt1 116.65(16) . . ?
O1 Pt1 N1 94.15(8) . . ?
O1 Pt1 N4 83.91(8) . . ?
O1 Pt1 N7 88.32(8) . . ?
O1 Pt1 N13 91.35(8) . . ?
O1 Pt1 O19 177.17(7) . . ?
N4 Pt1 N1 177.61(8) . . ?
N7 Pt1 N1 91.81(8) . . ?
N7 Pt1 N4 89.52(8) . . ?
N7 Pt1 N13 179.16(7) . . ?
N13 Pt1 N1 88.99(8) . . ?
N13 Pt1 N4 89.67(8) . . ?
O19 Pt1 N1 84.16(8) . . ?
O19 Pt1 N4 97.72(8) . . ?
O19 Pt1 N7 93.99(7) . . ?
O19 Pt1 N13 86.36(7) . . ?
N3 N2 N1 175.1(2) . . ?
Pt1 O1 H1 109.5 . . ?
N5 N4 Pt1 116.40(16) . . ?
N6 N5 N4 174.7(3) . . ?
C8 N7 Pt1 118.96(17) . . ?
C12 N7 Pt1 120.98(16) . . ?
C12 N7 C8 120.0(2) . . ?
N7 C8 H8 119.5 . . ?
N7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
N7 C12 C11 121.1(2) . . ?
N7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 N13 Pt1 119.84(16) . . ?
C14 N13 C18 120.3(2) . . ?
C18 N13 Pt1 119.89(16) . . ?
N13 C14 H14 119.5 . . ?
N13 C14 C15 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
N13 C18 C17 121.1(2) . . ?
N13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 O19 Pt1 123.32(14) . . ?
O19 C20 C21 109.8(5) . . ?
O19 C20 C21A 109.4(5) . . ?
O20 C20 O19 126.7(2) . . ?
O20 C20 C21 122.9(5) . . ?
O20 C20 C21A 123.6(5) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N22 C21 C20 111.1(8) . . ?
N22 C21 H21A 109.4 . . ?
N22 C21 H21B 109.4 . . ?
C23 N22 C21 115.5(8) . . ?
C23 N22 C34 126.6(13) . . ?
C34 N22 C21 117.9(9) . . ?
N22 C23 C24 115.0(9) . . ?
O23 C23 N22 120.7(9) . . ?
O23 C23 C24 124.3(8) . . ?
O23A C23A C24A 123.1(8) . . ?
O23A C23A N22A 120.2(9) . . ?
N22A C23A C24A 116.6(8) . . ?
C25 C24 C23 118.5(8) . . ?
C25 C24 C33 121.6(8) . . ?
C33 C24 C23 119.8(8) . . ?
C25A C24A C23A 120.2(8) . . ?
C25A C24A C33 118.3(7) . . ?
C33 C24A C23A 121.5(7) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C24A C25A C26A 120.7(6) . . ?
C26A C25A H25A 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0(6) . . ?
C27A C26A H26A 120.0 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(9) . . ?
C28 C27 H27 119.4 . . ?
C26A C27A H27A 119.6 . . ?
C28 C27A C26A 120.8(9) . . ?
C28 C27A H27A 119.6 . . ?
C27A C28 C29A 123.6(7) . . ?
C27A C28 C33 117.5(5) . . ?
C29 C28 C27 121.9(8) . . ?
C29A C28 C33 118.8(5) . . ?
C33 C28 C27 119.5(6) . . ?
C33 C28 C29 118.6(6) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.3(10) . . ?
C30 C29 H29 120.9 . . ?
C28 C29A H29A 118.5 . . ?
C30A C29A C28 123.1(9) . . ?
C30A C29A H29A 118.5 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C29A C30A H30A 120.1 . . ?
C29A C30A C31A 119.8(7) . . ?
C31A C30A H30A 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 119.9(6) . . ?
C32A C31A H31A 120.0 . . ?
C31 C32 C34 119.0(8) . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 C34 121.0(8) . . ?
C31A C32A C33 120.4(8) . . ?
C31A C32A C34A 120.1(7) . . ?
C34A C32A C33 119.5(7) . . ?
C24A C33 C28 122.5(4) . . ?
C24A C33 C32A 119.5(6) . . ?
C28 C33 C24 116.9(5) . . ?
C28 C33 C32A 117.9(5) . . ?
C32 C33 C24 121.6(6) . . ?
C32 C33 C28 121.5(5) . . ?
N22 C34 C32 115.9(10) . . ?
O34 C34 N22 121.3(12) . . ?
O34 C34 C32 122.8(9) . . ?
O34A C34A C32A 123.8(8) . . ?
O34A C34A N22A 119.6(10) . . ?
N22A C34A C32A 116.6(9) . . ?
C23A N22A C34A 125.3(11) . . ?
C23A N22A C21A 117.5(8) . . ?
C34A N22A C21A 116.5(9) . . ?
C20 C21A H21C 109.4 . . ?
C20 C21A H21D 109.4 . . ?
N22A C21A C20 111.4(7) . . ?
N22A C21A H21C 109.4 . . ?
N22A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?

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
_geom_hbond_publ_flag
O1 H1 N3 0.84 2.31 3.039(3) 145.4 2_655 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.709
