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

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

data_es6
_database_code_depnum_ccdc_archive 'CCDC 1998067'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 N8 O5 Pt'
_chemical_formula_sum            'C14 H16 N8 O5 Pt'
_chemical_formula_weight         571.44
_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                   8.4300(2)
_cell_length_b                   10.5284(2)
_cell_length_c                   11.9980(4)
_cell_angle_alpha                86.002(2)
_cell_angle_beta                 70.799(3)
_cell_angle_gamma                68.795(2)
_cell_volume                     936.07(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.5792
_cell_measurement_theta_min      3.5947
_shelx_estimated_absorpt_T_max   0.519
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    7.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17109
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.648
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -32.00 69.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 19.0000 60.0000 101 #__ type_ start__ end____ width___ exp.time_ 2 omega -34.00 53.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -90.0000 -9.0000 87 #__ type_ start__ end____ width___ exp.time_ 3 omega -1.00 90.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 38.0000 -90.0000 91 #__ type_ start__ end____ width___ exp.time_ 4 omega -25.00 56.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -99.0000 90.0000 81 #__ type_ start__ end____ width___ exp.time_ 5 omega -8.00 85.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 57.0000 150.0000 93 #__ type_ start__ end____ width___ exp.time_ 6 omega -50.00 40.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -38.0000 -150.0000 90 #__ type_ start__ end____ width___ exp.time_ 7 omega -25.00 21.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - -15.2996 -99.0000 0.0000 46 #__ type_ start__ end____ width___ exp.time_ 8 omega -93.00 -37.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - -15.2996 155.0000 106.0000 56'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0490137000
_diffrn_orient_matrix_UB_12      0.0019950000
_diffrn_orient_matrix_UB_13      -0.0385461000
_diffrn_orient_matrix_UB_21      -0.0530896000
_diffrn_orient_matrix_UB_22      -0.0315706000
_diffrn_orient_matrix_UB_23      0.0423088000
_diffrn_orient_matrix_UB_31      -0.0624210000
_diffrn_orient_matrix_UB_32      0.0650973000
_diffrn_orient_matrix_UB_33      0.0255988000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5013
_reflns_number_total             5253
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_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, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.070
_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)+(0.0159P)²+0.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          ?
_olex2_refinement_description    
;
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.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
2.c Idealised tetrahedral OH refined as rotating group:
 O01(H01), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.23102(2) 0.37015(2) 0.28765(2) 0.02468(3) Uani 1 1 d . . . . .
O01 O 0.2560(3) 0.52340(18) 0.35919(15) 0.0356(4) Uani 1 1 d . . . . .
H01 H 0.166860 0.557503 0.417119 0.053 Uiso 1 1 calc GR . . . .
O1 O 0.1886(2) 0.22863(17) 0.20768(16) 0.0330(4) Uani 1 1 d . . . . .
C2 C 0.2947(3) 0.1013(2) 0.1841(2) 0.0337(5) Uani 1 1 d . . . . .
O2 O 0.4289(3) 0.04850(19) 0.2115(2) 0.0571(6) Uani 1 1 d . . . . .
C3 C 0.2343(4) 0.0243(2) 0.1133(3) 0.0434(6) Uani 1 1 d . . . . .
H3A H 0.106978 0.041479 0.150868 0.052 Uiso 1 1 calc R . . . .
H3B H 0.251235 0.057995 0.034499 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3384(4) -0.1280(3) 0.1040(2) 0.0448(7) Uani 1 1 d . . . . .
H4A H 0.315586 -0.169828 0.044244 0.054 Uiso 1 1 calc R . . . .
H4B H 0.466035 -0.143629 0.077846 0.054 Uiso 1 1 calc R . . . .
C5 C 0.2916(4) -0.1975(3) 0.2182(2) 0.0388(6) Uani 1 1 d . . . . .
O5 O 0.1767(3) -0.1431(2) 0.3075(2) 0.0670(6) Uani 1 1 d . . . . .
O6 O 0.3936(3) -0.32766(18) 0.2066(2) 0.0559(6) Uani 1 1 d . . . . .
H6 H 0.352244 -0.366495 0.264303 0.084 Uiso 1 1 calc GR . . . .
N10 N 0.1657(3) 0.4941(2) 0.15862(17) 0.0283(4) Uani 1 1 d . . . . .
C11 C 0.2549(3) 0.4550(3) 0.0442(2) 0.0348(5) Uani 1 1 d . . . . .
H11 H 0.347080 0.370131 0.024099 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2135(4) 0.5370(3) -0.0443(2) 0.0407(6) Uani 1 1 d . . . . .
H12 H 0.278065 0.508009 -0.123113 0.049 Uiso 1 1 calc R . . . .
C13 C 0.0757(4) 0.6627(3) -0.0156(3) 0.0438(6) Uani 1 1 d . . . . .
H13 H 0.043253 0.718457 -0.074143 0.053 Uiso 1 1 calc R . . . .
C14 C -0.0128(4) 0.7032(3) 0.1030(3) 0.0474(7) Uani 1 1 d . . . . .
H14 H -0.104299 0.788157 0.125040 0.057 Uiso 1 1 calc R . . . .
C15 C 0.0343(4) 0.6184(2) 0.1877(2) 0.0380(5) Uani 1 1 d . . . . .
H15 H -0.025428 0.646895 0.267056 0.046 Uiso 1 1 calc R . . . .
N20 N 0.2912(3) 0.2563(2) 0.42220(17) 0.0305(4) Uani 1 1 d . . . . .
C21 C 0.4107(4) 0.2724(3) 0.4657(2) 0.0397(6) Uani 1 1 d . . . . .
H21 H 0.470873 0.330807 0.429840 0.048 Uiso 1 1 calc R . . . .
C22 C 0.4466(4) 0.2047(3) 0.5622(3) 0.0525(7) Uani 1 1 d . . . . .
H22 H 0.530618 0.216662 0.590719 0.063 Uiso 1 1 calc R . . . .
C23 C 0.3570(5) 0.1193(3) 0.6156(3) 0.0563(9) Uani 1 1 d . . . . .
H23 H 0.379649 0.072696 0.680748 0.068 Uiso 1 1 calc R . . . .
C24 C 0.2332(4) 0.1035(3) 0.5718(3) 0.0496(7) Uani 1 1 d . . . . .
H24 H 0.170821 0.046475 0.607391 0.060 Uiso 1 1 calc R . . . .
C25 C 0.2026(4) 0.1727(3) 0.4751(2) 0.0398(6) Uani 1 1 d . . . . .
H25 H 0.119049 0.161726 0.445432 0.048 Uiso 1 1 calc R . . . .
N30 N 0.4939(3) 0.3227(2) 0.18394(19) 0.0359(5) Uani 1 1 d . . . . .
N31 N 0.6122(3) 0.2226(2) 0.1974(2) 0.0403(5) Uani 1 1 d . . . . .
N32 N 0.7355(4) 0.1325(3) 0.2008(3) 0.0720(9) Uani 1 1 d . . . . .
N40 N -0.0337(3) 0.4337(2) 0.39249(18) 0.0347(4) Uani 1 1 d . . . . .
N41 N -0.1389(3) 0.4115(3) 0.35646(19) 0.0490(6) Uani 1 1 d . . . . .
N42 N -0.2484(5) 0.3984(5) 0.3297(3) 0.1047(14) Uani 1 1 d . . . . .


_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 O01 1.9852(15) . ?
Pt1 O1 2.0196(16) . ?
Pt1 N10 2.040(2) . ?
Pt1 N20 2.032(2) . ?
Pt1 N30 2.045(2) . ?
Pt1 N40 2.049(2) . ?
O01 H01 0.8200 . ?
O1 C2 1.302(3) . ?
C2 O2 1.209(3) . ?
C2 C3 1.522(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.510(4) . ?
C5 O5 1.190(3) . ?
C5 O6 1.317(3) . ?
O6 H6 0.8200 . ?
N10 C11 1.340(3) . ?
N10 C15 1.350(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(4) . ?
C15 H15 0.9300 . ?
N20 C21 1.341(3) . ?
N20 C25 1.349(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(4) . ?
C25 H25 0.9300 . ?
N30 N31 1.206(3) . ?
N31 N32 1.137(3) . ?
N40 N41 1.202(3) . ?
N41 N42 1.126(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O01 Pt1 O1 174.21(7) . . ?
O01 Pt1 N10 88.86(7) . . ?
O01 Pt1 N20 88.19(8) . . ?
O01 Pt1 N30 86.95(8) . . ?
O01 Pt1 N40 88.92(8) . . ?
O1 Pt1 N10 85.90(7) . . ?
O1 Pt1 N20 96.99(8) . . ?
O1 Pt1 N30 95.18(8) . . ?
O1 Pt1 N40 88.74(8) . . ?
N10 Pt1 N30 86.73(8) . . ?
N10 Pt1 N40 91.13(8) . . ?
N20 Pt1 N10 176.76(7) . . ?
N20 Pt1 N30 94.45(8) . . ?
N20 Pt1 N40 87.48(8) . . ?
N30 Pt1 N40 175.38(7) . . ?
Pt1 O01 H01 109.5 . . ?
C2 O1 Pt1 125.06(16) . . ?
O1 C2 C3 112.2(2) . . ?
O2 C2 O1 125.2(2) . . ?
O2 C2 C3 122.6(2) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.9(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.1(2) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
O5 C5 C4 125.0(3) . . ?
O5 C5 O6 123.6(3) . . ?
O6 C5 C4 111.3(2) . . ?
C5 O6 H6 109.5 . . ?
C11 N10 Pt1 120.72(17) . . ?
C11 N10 C15 119.1(2) . . ?
C15 N10 Pt1 120.18(16) . . ?
N10 C11 H11 119.1 . . ?
N10 C11 C12 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(3) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
N10 C15 C14 121.4(2) . . ?
N10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 N20 Pt1 119.48(17) . . ?
C21 N20 C25 119.1(2) . . ?
C25 N20 Pt1 121.19(17) . . ?
N20 C21 H21 119.2 . . ?
N20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
N20 C25 C24 121.3(3) . . ?
N20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
N31 N30 Pt1 122.00(17) . . ?
N32 N31 N30 172.9(3) . . ?
N41 N40 Pt1 118.17(17) . . ?
N42 N41 N40 174.3(3) . . ?

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
O01 H01 N40 0.82 2.18 2.915(3) 149.1 2_566 yes
O6 H6 O01 0.82 1.79 2.583(2) 164.0 1_545 yes

_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_es11
_database_code_depnum_ccdc_archive 'CCDC 1998068'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N9 O3 Pt'
_chemical_formula_sum            'C18 H19 N9 O3 Pt'
_chemical_formula_weight         604.51
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.54127(18)
_cell_length_b                   35.8789(6)
_cell_length_c                   8.17745(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.184(3)
_cell_angle_gamma                90
_cell_volume                     2089.72(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2270
_cell_measurement_theta_min      3.1260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 40.00 96.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - 18.3155 178.0000 90.0000 56 #__ type_ start__ end____ width___ exp.time_ 2 omega -22.00 15.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - 18.3155 -38.0000 120.0000 37 #__ type_ start__ end____ width___ exp.time_ 3 omega -56.00 45.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - 18.3155 -38.0000 -120.0000 101 #__ type_ start__ end____ width___ exp.time_ 4 omega -73.00 -46.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - -19.2530 -57.0000 30.0000 27 #__ type_ start__ end____ width___ exp.time_ 5 omega -24.00 18.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - -19.2530 -99.0000 90.0000 42 #__ type_ start__ end____ width___ exp.time_ 6 omega -108.00 -53.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - -19.2530 178.0000 60.0000 55 #__ type_ start__ end____ width___ exp.time_ 7 omega -95.00 7.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - -19.2530 -38.0000 -60.0000 102 #__ type_ start__ end____ width___ exp.time_ 8 omega -93.00 10.00 1.0000 40.0000 omega____ theta____ kappa____ phi______ frames - -19.2530 -57.0000 -150.0000 103'
_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      -0.0601265000
_diffrn_orient_matrix_UB_12      0.0103742000
_diffrn_orient_matrix_UB_13      -0.0702906000
_diffrn_orient_matrix_UB_21      0.0687396000
_diffrn_orient_matrix_UB_22      0.0142487000
_diffrn_orient_matrix_UB_23      0.0153076000
_diffrn_orient_matrix_UB_31      0.0397833000
_diffrn_orient_matrix_UB_32      -0.0089393000
_diffrn_orient_matrix_UB_33      -0.0571002000
_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                5686
_reflns_number_total             6362
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_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    ?
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+1.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          ?
_olex2_refinement_description    
;

The amide NH and the OH were located in a difference map but refined
at calculated positions

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), N10(H10), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.58648(2) 0.58387(2) 0.31374(2) 0.01782(3) Uani 1 1 d . . . . .
O1 O 0.4330(2) 0.53786(4) 0.2723(2) 0.0265(4) Uani 1 1 d . . . . .
H1 H 0.475924 0.522454 0.217645 0.040 Uiso 1 1 calc GR . . . .
O2 O 0.7578(2) 0.62908(4) 0.3645(2) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.5356(2) 0.67190(4) 0.3444(2) 0.0286(4) Uani 1 1 d . . . . .
C3 C 0.7014(3) 0.66356(6) 0.3749(3) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.8574(3) 0.69096(6) 0.4265(3) 0.0223(4) Uani 1 1 d . . . . .
C5 C 1.0409(3) 0.67992(7) 0.4426(3) 0.0278(5) Uani 1 1 d . . . . .
H5 H 1.063046 0.654918 0.416217 0.033 Uiso 1 1 calc R . . . .
C6 C 1.1902(4) 0.70440(8) 0.4958(4) 0.0354(6) Uani 1 1 d . . . . .
H6 H 1.313004 0.696533 0.503546 0.042 Uiso 1 1 calc R . . . .
C7 C 1.1580(4) 0.74062(8) 0.5375(4) 0.0399(7) Uani 1 1 d . . . . .
H7 H 1.260724 0.757342 0.578976 0.048 Uiso 1 1 calc R . . . .
C8 C 0.9798(4) 0.75274(7) 0.5200(4) 0.0383(6) Uani 1 1 d . . . . .
H8 H 0.961260 0.777853 0.547522 0.046 Uiso 1 1 calc R . . . .
C9 C 0.8237(3) 0.72859(6) 0.4619(3) 0.0282(5) Uani 1 1 d . . . . .
N10 N 0.6478(3) 0.74132(6) 0.4408(3) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.556002 0.724941 0.418529 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6026(5) 0.77999(7) 0.4529(4) 0.0475(8) Uani 1 1 d . . . . .
H11A H 0.647198 0.794713 0.373291 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.663576 0.788772 0.571685 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.466252 0.782799 0.422032 0.071 Uiso 1 1 calc GR . . . .
N12 N 0.4573(3) 0.59515(5) 0.4914(2) 0.0236(4) Uani 1 1 d . . . . .
N13 N 0.5434(3) 0.61495(6) 0.6120(2) 0.0242(4) Uani 1 1 d . . . . .
N14 N 0.6145(3) 0.63320(7) 0.7304(3) 0.0375(5) Uani 1 1 d . . . . .
N15 N 0.7179(3) 0.57056(6) 0.1375(3) 0.0252(4) Uani 1 1 d . . . . .
N16 N 0.6264(3) 0.55308(5) 0.0108(2) 0.0219(4) Uani 1 1 d . . . . .
N17 N 0.5509(3) 0.53665(6) -0.1121(3) 0.0336(5) Uani 1 1 d . . . . .
N18 N 0.3700(3) 0.60835(5) 0.1280(2) 0.0211(4) Uani 1 1 d . . . . .
C19 C 0.1925(3) 0.60265(7) 0.1266(3) 0.0258(5) Uani 1 1 d . . . . .
H19 H 0.171259 0.586825 0.211461 0.031 Uiso 1 1 calc R . . . .
C20 C 0.0423(3) 0.61918(8) 0.0055(3) 0.0341(6) Uani 1 1 d . . . . .
H20 H -0.081573 0.615143 0.007157 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0737(4) 0.64195(8) -0.1199(3) 0.0351(6) Uani 1 1 d . . . . .
H21 H -0.028322 0.653676 -0.205202 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2559(3) 0.64722(7) -0.1184(3) 0.0311(5) Uani 1 1 d . . . . .
H22 H 0.280544 0.662355 -0.203772 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4012(3) 0.63033(6) 0.0081(3) 0.0247(5) Uani 1 1 d . . . . .
H23 H 0.526437 0.634357 0.010338 0.030 Uiso 1 1 calc R . . . .
N24 N 0.8004(3) 0.55794(5) 0.4980(2) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.7635(3) 0.53239(6) 0.6031(3) 0.0247(5) Uani 1 1 d . . . . .
H25 H 0.636838 0.526413 0.589874 0.030 Uiso 1 1 calc R . . . .
C26 C 0.9064(3) 0.51478(7) 0.7294(3) 0.0301(5) Uani 1 1 d . . . . .
H26 H 0.878468 0.496870 0.802998 0.036 Uiso 1 1 calc R . . . .
C27 C 1.0910(3) 0.52337(7) 0.7484(4) 0.0331(6) Uani 1 1 d . . . . .
H27 H 1.191190 0.511697 0.835781 0.040 Uiso 1 1 calc R . . . .
C28 C 1.1273(3) 0.54933(7) 0.6376(3) 0.0303(5) Uani 1 1 d . . . . .
H28 H 1.252856 0.555516 0.647431 0.036 Uiso 1 1 calc R . . . .
C29 C 0.9795(3) 0.56595(6) 0.5138(3) 0.0248(5) Uani 1 1 d . . . . .
H29 H 1.004273 0.583549 0.437239 0.030 Uiso 1 1 calc R . . . .


_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 O1 1.9805(15) . ?
Pt1 O2 2.0300(14) . ?
Pt1 N12 2.0386(18) . ?
Pt1 N15 2.0557(18) . ?
Pt1 N18 2.0285(19) . ?
Pt1 N24 2.0349(19) . ?
O1 H1 0.8400 . ?
O2 C3 1.320(3) . ?
O3 C3 1.229(3) . ?
C3 C4 1.484(3) . ?
C4 C5 1.403(3) . ?
C4 C9 1.421(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(3) . ?
C9 N10 1.360(3) . ?
N10 H10 0.8800 . ?
N10 C11 1.440(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N12 N13 1.216(3) . ?
N13 N14 1.146(3) . ?
N15 N16 1.213(3) . ?
N16 N17 1.143(3) . ?
N18 C19 1.350(3) . ?
N18 C23 1.338(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
N24 C25 1.347(3) . ?
N24 C29 1.345(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(3) . ?
C29 H29 0.9500 . ?

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
O1 Pt1 O2 176.43(7) . . ?
O1 Pt1 N12 84.13(7) . . ?
O1 Pt1 N15 94.36(7) . . ?
O1 Pt1 N18 87.22(7) . . ?
O1 Pt1 N24 91.27(7) . . ?
O2 Pt1 N12 96.71(7) . . ?
O2 Pt1 N15 84.72(7) . . ?
O2 Pt1 N24 85.26(7) . . ?
N12 Pt1 N15 177.97(8) . . ?
N18 Pt1 O2 96.25(7) . . ?
N18 Pt1 N12 89.56(8) . . ?
N18 Pt1 N15 91.73(8) . . ?
N18 Pt1 N24 178.45(7) . . ?
N24 Pt1 N12 90.64(7) . . ?
N24 Pt1 N15 88.03(8) . . ?
Pt1 O1 H1 109.5 . . ?
C3 O2 Pt1 124.41(14) . . ?
O2 C3 C4 113.39(19) . . ?
O3 C3 O2 122.9(2) . . ?
O3 C3 C4 123.7(2) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 C9 119.1(2) . . ?
C9 C4 C3 120.6(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.8(2) . . ?
N10 C9 C4 121.7(2) . . ?
N10 C9 C8 120.5(2) . . ?
C9 N10 H10 118.0 . . ?
C9 N10 C11 123.9(2) . . ?
C11 N10 H10 118.0 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N13 N12 Pt1 116.18(15) . . ?
N14 N13 N12 175.2(2) . . ?
N16 N15 Pt1 116.67(15) . . ?
N17 N16 N15 175.3(2) . . ?
C19 N18 Pt1 119.49(15) . . ?
C23 N18 Pt1 120.80(15) . . ?
C23 N18 C19 119.7(2) . . ?
N18 C19 H19 119.3 . . ?
N18 C19 C20 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
N18 C23 C22 121.5(2) . . ?
N18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 N24 Pt1 120.27(15) . . ?
C29 N24 Pt1 120.01(15) . . ?
C29 N24 C25 119.7(2) . . ?
N24 C25 H25 119.5 . . ?
N24 C25 C26 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
N24 C29 C28 121.7(2) . . ?
N24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?

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 N17 0.84 2.27 2.997(3) 144.5 3_665 yes
N10 H10 O3 0.88 1.99 2.665(3) 132.8 . 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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_es12
_database_code_depnum_ccdc_archive 'CCDC 1998069'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 N8 O5 Pt'
_chemical_formula_sum            'C17 H22 N8 O5 Pt'
_chemical_formula_weight         613.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Cl Rh'
_chemical_oxdiff_usercomment     'yellow block 0.20 0.10 0.04'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4103(18)
_cell_length_b                   12.5601(7)
_cell_length_c                   13.6542(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.228(9)
_cell_angle_gamma                90
_cell_volume                     4252.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4339
_cell_measurement_theta_min      2.8155
_shelx_estimated_absorpt_T_max   0.556
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    6.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        29.500
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 19.00 58.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 16.1593 -99.0000 30.0000 39 #__ type_ start__ end____ width___ exp.time_ 2 omega -18.00 10.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -99.0000 150.0000 28 #__ type_ start__ end____ width___ exp.time_ 3 omega -103.00 -57.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -178.0000 -120.0000 46 #__ type_ start__ end____ width___ exp.time_ 4 omega -1.00 41.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 19.0000 -120.0000 42 #__ type_ start__ end____ width___ exp.time_ 5 omega -96.00 -2.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -77.0000 -90.0000 94'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0093319000
_diffrn_orient_matrix_UB_12      0.0449627000
_diffrn_orient_matrix_UB_13      -0.0380736000
_diffrn_orient_matrix_UB_21      0.0625452000
_diffrn_orient_matrix_UB_22      0.0193250000
_diffrn_orient_matrix_UB_23      -0.0304360000
_diffrn_orient_matrix_UB_31      0.0029564000
_diffrn_orient_matrix_UB_32      -0.0300411000
_diffrn_orient_matrix_UB_33      -0.0299525000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             6342
_reflns_odcompleteness_completeness 79.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      0.997
_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)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.35210(2) -0.00249(2) 0.50680(2) 0.01188(4) Uani 1 1 d . . . . .
O1 O 0.36403(10) -0.1346(2) 0.44219(18) 0.0159(6) Uani 1 1 d . . . . .
H1 H 0.360151 -0.122274 0.378821 0.024 Uiso 1 1 calc GR . . . .
N1 N 0.41945(11) 0.0689(2) 0.5096(2) 0.0134(6) Uani 1 1 d . . . . .
C2 C 0.45246(14) 0.1207(3) 0.5994(3) 0.0173(8) Uani 1 1 d . . . . .
H2 H 0.445034 0.119468 0.661342 0.021 Uiso 1 1 calc R . . . .
C3 C 0.49684(14) 0.1755(3) 0.6039(3) 0.0198(9) Uani 1 1 d . . . . .
H3 H 0.519212 0.213332 0.667590 0.024 Uiso 1 1 calc R . . . .
C4 C 0.50857(15) 0.1751(3) 0.5149(3) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.539220 0.211841 0.516523 0.026 Uiso 1 1 calc R . . . .
C5 C 0.47477(14) 0.1203(3) 0.4237(3) 0.0185(8) Uani 1 1 d . . . . .
H5 H 0.482270 0.118449 0.361884 0.022 Uiso 1 1 calc R . . . .
C6 C 0.43042(15) 0.0684(3) 0.4218(3) 0.0164(8) Uani 1 1 d . . . . .
H6 H 0.407107 0.031566 0.358188 0.020 Uiso 1 1 calc R . . . .
N7 N 0.28403(11) -0.0698(2) 0.5036(2) 0.0130(6) Uani 1 1 d . . . . .
C8 C 0.27437(14) -0.0651(3) 0.5925(3) 0.0158(8) Uani 1 1 d . . . . .
H8 H 0.300288 -0.033359 0.656842 0.019 Uiso 1 1 calc R . . . .
C9 C 0.22736(14) -0.1057(3) 0.5912(3) 0.0176(8) Uani 1 1 d . . . . .
H9 H 0.220617 -0.100480 0.653773 0.021 Uiso 1 1 calc R . . . .
C10 C 0.19023(15) -0.1538(3) 0.4989(3) 0.0188(8) Uani 1 1 d . . . . .
H10 H 0.157937 -0.183063 0.497272 0.023 Uiso 1 1 calc R . . . .
C11 C 0.20089(15) -0.1586(3) 0.4086(3) 0.0184(8) Uani 1 1 d . . . . .
H11 H 0.175815 -0.191036 0.343883 0.022 Uiso 1 1 calc R . . . .
C12 C 0.24816(15) -0.1158(3) 0.4134(3) 0.0177(8) Uani 1 1 d . . . . .
H12 H 0.255405 -0.119212 0.351331 0.021 Uiso 1 1 calc R . . . .
N13 N 0.43191(14) -0.2450(3) 0.6583(3) 0.0300(9) Uani 1 1 d . . . . .
N14 N 0.41414(12) -0.1608(3) 0.6510(2) 0.0182(7) Uani 1 1 d . . . . .
N15 N 0.39768(13) -0.0715(3) 0.6540(2) 0.0192(7) Uani 1 1 d . . . . .
N16 N 0.30591(12) 0.0600(3) 0.3562(2) 0.0160(7) Uani 1 1 d . . . . .
N17 N 0.31031(12) 0.1549(3) 0.3470(2) 0.0181(7) Uani 1 1 d . . . . .
N18 N 0.31197(15) 0.2443(3) 0.3307(3) 0.0293(9) Uani 1 1 d . . . . .
O19 O 0.33484(10) 0.1380(2) 0.56260(18) 0.0155(5) Uani 1 1 d . . . . .
O20 O 0.36407(11) 0.1056(2) 0.74025(19) 0.0248(6) Uani 1 1 d . . . . .
C20 C 0.34261(14) 0.1630(3) 0.6607(3) 0.0150(8) Uani 1 1 d . . . . .
C21 C 0.32010(16) 0.2703(3) 0.6696(3) 0.0218(9) Uani 1 1 d . . . . .
H21A H 0.339702 0.296406 0.744835 0.026 Uiso 1 1 calc R . . . .
H21B H 0.281770 0.261436 0.655389 0.026 Uiso 1 1 calc R . . . .
C22 C 0.32380(15) 0.3540(3) 0.5930(3) 0.0237(9) Uani 1 1 d . . . . .
H22A H 0.304042 0.328837 0.517487 0.028 Uiso 1 1 calc R . . . .
H22B H 0.306324 0.420336 0.600974 0.028 Uiso 1 1 calc R . . . .
C23 C 0.38104(16) 0.3773(3) 0.6145(3) 0.0229(9) Uani 1 1 d . . . . .
O23 O 0.41979(11) 0.3372(2) 0.6838(2) 0.0337(7) Uani 1 1 d . . . . .
O24 O 0.38273(11) 0.4507(2) 0.5451(2) 0.0343(8) Uani 1 1 d . . . . .
C25 C 0.43539(17) 0.4862(4) 0.5574(4) 0.0388(12) Uani 1 1 d . . . . .
H25A H 0.460814 0.425527 0.576648 0.047 Uiso 1 1 calc R . . . .
H25B H 0.449994 0.540433 0.615389 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4280(2) 0.5330(4) 0.4508(4) 0.0496(15) Uani 1 1 d . . . . .
H26A H 0.462015 0.567710 0.459311 0.060 Uiso 1 1 calc R . . . .
H26B H 0.399660 0.588495 0.429317 0.060 Uiso 1 1 calc R . . . .
C27 C 0.4121(3) 0.4493(5) 0.3608(4) 0.071(2) Uani 1 1 d . . . . .
H27A H 0.437905 0.390173 0.384891 0.106 Uiso 1 1 calc GR . . . .
H27B H 0.412549 0.481596 0.295785 0.106 Uiso 1 1 calc GR . . . .
H27C H 0.375865 0.422634 0.344129 0.106 Uiso 1 1 calc GR . . . .


_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 O1 1.971(2) . ?
Pt1 N1 2.038(3) . ?
Pt1 N7 2.032(3) . ?
Pt1 N15 2.052(3) . ?
Pt1 N16 2.057(3) . ?
Pt1 O19 2.056(2) . ?
O1 H1 0.8400 . ?
N1 C2 1.341(4) . ?
N1 C6 1.356(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9500 . ?
N7 C8 1.349(4) . ?
N7 C12 1.337(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.151(4) . ?
N14 N15 1.216(4) . ?
N16 N17 1.210(4) . ?
N17 N18 1.150(5) . ?
O19 C20 1.302(4) . ?
O20 C20 1.226(4) . ?
C20 C21 1.508(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.497(5) . ?
C23 O23 1.192(4) . ?
C23 O24 1.337(5) . ?
O24 C25 1.450(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.533(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O1 Pt1 N1 93.29(11) . . ?
O1 Pt1 N7 88.07(11) . . ?
O1 Pt1 N15 86.26(11) . . ?
O1 Pt1 N16 91.31(11) . . ?
O1 Pt1 O19 175.52(9) . . ?
N1 Pt1 N15 89.94(12) . . ?
N1 Pt1 N16 91.00(12) . . ?
N1 Pt1 O19 87.98(11) . . ?
N7 Pt1 N1 178.45(12) . . ?
N7 Pt1 N15 90.88(12) . . ?
N7 Pt1 N16 88.24(12) . . ?
N7 Pt1 O19 90.60(11) . . ?
N15 Pt1 N16 177.44(13) . . ?
N15 Pt1 O19 98.04(11) . . ?
O19 Pt1 N16 84.37(11) . . ?
Pt1 O1 H1 109.5 . . ?
C2 N1 Pt1 118.9(2) . . ?
C2 N1 C6 119.6(3) . . ?
C6 N1 Pt1 121.4(2) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 120.7(3) . . ?
N1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 N7 Pt1 119.5(2) . . ?
C12 N7 Pt1 120.5(2) . . ?
C12 N7 C8 119.9(3) . . ?
N7 C8 H8 119.6 . . ?
N7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
N7 C12 C11 121.3(3) . . ?
N7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N13 N14 N15 173.8(4) . . ?
N14 N15 Pt1 115.9(2) . . ?
N17 N16 Pt1 115.7(2) . . ?
N18 N17 N16 175.2(4) . . ?
C20 O19 Pt1 128.8(2) . . ?
O19 C20 C21 113.9(3) . . ?
O20 C20 O19 125.2(4) . . ?
O20 C20 C21 120.8(3) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.4(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.9(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
O23 C23 C22 125.3(4) . . ?
O23 C23 O24 124.4(4) . . ?
O24 C23 C22 110.2(3) . . ?
C23 O24 C25 117.6(3) . . ?
O24 C25 H25A 110.3 . . ?
O24 C25 H25B 110.3 . . ?
O24 C25 C26 107.0(4) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.6(4) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O20 0.84 1.95 2.782(3) 169.5 6 yes

_olex2_submission_special_instructions 'No special instructions were received'
