# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_PtBQD_ambient
_database_code_depnum_ccdc_archive 'CCDC 2093361'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_cell_length_a                   20.7074(11)
_cell_length_b                   4.9052(2)
_cell_length_c                   28.1381(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2858.1(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H40 N4 O4 Pt1 
# Dc =      1.61 Fooo =   1384.00 Mu =     49.48 M =    691.74
# Found Formula = C28 H42 N4 O4 Pt1 
# Dc =      1.61 FOOO =   1392.00 Mu =     49.48 M =    693.76

_chemical_formula_sum            'C28 H42 N4 O4 Pt1'
_chemical_formula_moiety         'C28 H42 N4 O4 Pt1'
_chemical_compound_source        .
_chemical_formula_weight         693.76


_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    4.948

# Sheldrick geometric approximatio 0.37 0.61 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.61
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_reflns_number            30739
_diffrn_reflns_av_unetI/netI     0.059
_reflns_number_total             6887
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 6887 
# Number of reflections with Friedels Law is 3595 
# Theoretical number of reflections is about 3629 


_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         28.519
_diffrn_measured_fraction_theta_max 0.968

_diffrn_reflns_theta_full        26.237
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              -37
_reflns_limit_l_max              37

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.23
_refine_diff_density_max         3.85


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     4
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6873
_oxford_refine_ls_R_factor_ref   0.0603
_refine_ls_wR_factor_ref         0.1074
_refine_ls_goodness_of_fit_ref   1.1689
_refine_ls_shift/su_max          0.0005701
_refine_ls_shift/su_mean         0.0000198


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6873
_refine_ls_R_factor_all          0.0603
_refine_ls_wR_factor_all         0.1074

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5315
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_gt          0.0998

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.587(9) # for 2752 Friedel pairs 
_oxford_Bijvoet_difference       0.586(6) # for 2752 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.580(12) # for 3292 Friedel pairs 
_refine_ls_abs_structure_Flack   0.586(6)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 2752 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 2.62P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C101 C 0.4120(4) 0.9306(14) 0.5936(3) 0.0343 1.0000 Uani . . . . . .
C102 C 0.4689(4) 0.8744(14) 0.6225(3) 0.0357 1.0000 Uani . . . . . .
C103 C 0.5266(4) 1.0283(14) 0.6123(3) 0.0389 1.0000 Uani . . . . . .
C104 C 0.5290(4) 1.2128(14) 0.5775(3) 0.0378 1.0000 Uani . . . . . .
C105 C 0.4719(4) 1.2640(13) 0.5483(3) 0.0324 1.0000 Uani . . . . . .
C106 C 0.4162(4) 1.1316(15) 0.5568(3) 0.0369 1.0000 Uani . . . . . .
C107 C 0.4773(4) 1.4711(15) 0.5085(3) 0.0444 1.0000 Uani . . . . . .
C108 C 0.4163(4) 1.5257(13) 0.4796(3) 0.0418 1.0000 Uani . . . . . .
C109 C 0.4265(4) 1.7334(18) 0.4400(3) 0.0497 1.0000 Uani . . . . . .
C110 C 0.3656(5) 1.786(3) 0.4115(4) 0.0754 1.0000 Uani . . . . . .
C111 C 0.5918(4) 1.3503(17) 0.5673(3) 0.0461 1.0000 Uani . . . . . .
C112 C 0.6328(4) 1.1986(18) 0.5312(3) 0.0504 1.0000 Uani . . . . . .
C113 C 0.6933(4) 1.3492(18) 0.5172(3) 0.0579 1.0000 Uani . . . . . .
C114 C 0.7371(5) 1.189(2) 0.4843(5) 0.0865 1.0000 Uani . . . . . .
C1 C 0.2799(4) 0.1543(15) 0.6896(3) 0.0368 1.0000 Uani . . . . . .
C2 C 0.3361(3) 0.0992(14) 0.7187(3) 0.0317 1.0000 Uani . . . . . .
C3 C 0.3325(4) -0.0976(15) 0.7561(3) 0.0379 1.0000 Uani . . . . . .
C4 C 0.2767(4) -0.2395(13) 0.7645(3) 0.0320 1.0000 Uani . . . . . .
C5 C 0.2203(3) -0.1956(15) 0.7340(3) 0.0368 1.0000 Uani . . . . . .
C6 C 0.2215(4) -0.0032(13) 0.6978(3) 0.0396 1.0000 Uani . . . . . .
C7 C 0.1587(4) -0.3404(17) 0.7427(3) 0.0455 1.0000 Uani . . . . . .
C8 C 0.1144(4) -0.2056(18) 0.7791(3) 0.0454 1.0000 Uani . . . . . .
C9 C 0.0567(4) -0.372(2) 0.7910(3) 0.0579 1.0000 Uani . . . . . .
C10 C 0.0122(5) -0.239(3) 0.8257(5) 0.0878 1.0000 Uani . . . . . .
C11 C 0.2720(4) -0.4400(16) 0.8044(3) 0.0416 1.0000 Uani . . . . . .
C12 C 0.3326(4) -0.4866(14) 0.8331(3) 0.0442 1.0000 Uani . . . . . .
C13 C 0.3233(5) -0.6804(19) 0.8743(3) 0.0587 1.0000 Uani . . . . . .
C14 C 0.3857(5) -0.722(3) 0.9026(4) 0.0793 1.0000 Uani . . . . . .
O1 O 0.2393(3) 0.4145(13) 0.6284(2) 0.0487 1.0000 Uani D . . . . .
O2 O 0.3069(3) 0.7973(11) 0.5797(2) 0.0462 1.0000 Uani D . . . . .
O3 O 0.5087(3) 0.6117(12) 0.6833(2) 0.0479 1.0000 Uani . . . . . .
O4 O 0.4415(3) 0.2327(11) 0.7325(2) 0.0442 1.0000 Uani D . . . . .
N1 N 0.2880(2) 0.3426(10) 0.6570(4) 0.0375 1.0000 Uani . . . . . .
N2 N 0.3615(3) 0.7773(12) 0.6038(2) 0.0359 1.0000 Uani D . . . . .
N3 N 0.4605(2) 0.6862(11) 0.6538(4) 0.0354 1.0000 Uani . . . . . .
N4 N 0.3874(3) 0.2502(11) 0.7082(2) 0.0344 1.0000 Uani D . . . . .
Pt1 Pt 0.373944(11) 0.51441(4) 0.65584(9) 0.0343 1.0000 Uani . . . . . .
H1031 H 0.5634 0.9977 0.6304 0.0468 1.0000 Uiso R . . . . .
H1061 H 0.3801 1.1701 0.5383 0.0441 1.0000 Uiso R . . . . .
H31 H 0.3685 -0.1295 0.7750 0.0449 1.0000 Uiso R . . . . .
H61 H 0.1853 0.0243 0.6789 0.0456 1.0000 Uiso R . . . . .
H1071 H 0.4911 1.6426 0.5223 0.0516 1.0000 Uiso R . . . . .
H1072 H 0.5101 1.4063 0.4866 0.0516 1.0000 Uiso R . . . . .
H1081 H 0.3834 1.5953 0.5010 0.0489 1.0000 Uiso R . . . . .
H1082 H 0.4017 1.3556 0.4657 0.0489 1.0000 Uiso R . . . . .
H1091 H 0.4405 1.9044 0.4538 0.0594 1.0000 Uiso R . . . . .
H1092 H 0.4597 1.6650 0.4188 0.0594 1.0000 Uiso R . . . . .
H1111 H 0.6159 1.3649 0.5967 0.0547 1.0000 Uiso R . . . . .
H1112 H 0.5828 1.5313 0.5551 0.0547 1.0000 Uiso R . . . . .
H1121 H 0.6452 1.0248 0.5448 0.0587 1.0000 Uiso R . . . . .
H1122 H 0.6070 1.1677 0.5029 0.0587 1.0000 Uiso R . . . . .
H1131 H 0.7177 1.3918 0.5456 0.0697 1.0000 Uiso R . . . . .
H1132 H 0.6809 1.5170 0.5014 0.0697 1.0000 Uiso R . . . . .
H71 H 0.1688 -0.5225 0.7539 0.0530 1.0000 Uiso R . . . . .
H72 H 0.1355 -0.3521 0.7129 0.0530 1.0000 Uiso R . . . . .
H81 H 0.1390 -0.1745 0.8079 0.0530 1.0000 Uiso R . . . . .
H82 H 0.1000 -0.0323 0.7663 0.0530 1.0000 Uiso R . . . . .
H91 H 0.0712 -0.5435 0.8046 0.0683 1.0000 Uiso R . . . . .
H92 H 0.0329 -0.4077 0.7620 0.0683 1.0000 Uiso R . . . . .
H111 H 0.2388 -0.3755 0.8260 0.0483 1.0000 Uiso R . . . . .
H112 H 0.2590 -0.6138 0.7910 0.0483 1.0000 Uiso R . . . . .
H121 H 0.3471 -0.3127 0.8456 0.0518 1.0000 Uiso R . . . . .
H122 H 0.3655 -0.5612 0.8123 0.0518 1.0000 Uiso R . . . . .
H131 H 0.2906 -0.6069 0.8954 0.0688 1.0000 Uiso R . . . . .
H132 H 0.3091 -0.8552 0.8621 0.0688 1.0000 Uiso R . . . . .
H1101 H 0.3744 1.9171 0.3869 0.0888 1.0000 Uiso R . . . . .
H1102 H 0.3324 1.8554 0.4320 0.0888 1.0000 Uiso R . . . . .
H1103 H 0.3514 1.6185 0.3973 0.0888 1.0000 Uiso R . . . . .
H1141 H 0.7746 1.2946 0.4765 0.1059 1.0000 Uiso R . . . . .
H1142 H 0.7502 1.0224 0.4995 0.1059 1.0000 Uiso R . . . . .
H1143 H 0.7138 1.1464 0.4557 0.1059 1.0000 Uiso R . . . . .
H101 H -0.0240 -0.3561 0.8320 0.1046 1.0000 Uiso R . . . . .
H102 H 0.0350 -0.2042 0.8548 0.1046 1.0000 Uiso R . . . . .
H103 H -0.0030 -0.0698 0.8127 0.1046 1.0000 Uiso R . . . . .
H141 H 0.3778 -0.8464 0.9284 0.0938 1.0000 Uiso R . . . . .
H142 H 0.4000 -0.5505 0.9151 0.0938 1.0000 Uiso R . . . . .
H143 H 0.4184 -0.7963 0.8822 0.0938 1.0000 Uiso R . . . . .
H4 H 0.4609 0.3836 0.7298 0.0500 1.0000 Uiso DR . . . . .
H2 H 0.2835 0.6652 0.5882 0.0500 1.0000 Uiso DR . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.074388(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C101 . C102 . 1.459(10) yes
C101 . C106 . 1.432(10) yes
C101 . N2 . 1.320(9) yes
C102 . C103 . 1.442(11) yes
C102 . N3 . 1.287(12) yes
C103 . C104 . 1.333(11) yes
C103 . H1031 . 0.930 no
C104 . C105 . 1.461(10) yes
C104 . C111 . 1.494(10) yes
C105 . C106 . 1.345(10) yes
C105 . C107 . 1.518(11) yes
C106 . H1061 . 0.930 no
C107 . C108 . 1.525(12) yes
C107 . H1071 . 0.970 no
C107 . H1072 . 0.970 no
C108 . C109 . 1.526(11) yes
C108 . H1081 . 0.970 no
C108 . H1082 . 0.970 no
C109 . C110 . 1.517(12) yes
C109 . H1091 . 0.970 no
C109 . H1092 . 0.970 no
C110 . H1101 . 0.960 no
C110 . H1102 . 0.960 no
C110 . H1103 . 0.960 no
C111 . C112 . 1.518(12) yes
C111 . H1111 . 0.970 no
C111 . H1112 . 0.970 no
C112 . C113 . 1.506(11) yes
C112 . H1121 . 0.970 no
C112 . H1122 . 0.970 no
C113 . C114 . 1.517(14) yes
C113 . H1131 . 0.970 no
C113 . H1132 . 0.970 no
C114 . H1141 . 0.960 no
C114 . H1142 . 0.960 no
C114 . H1143 . 0.960 no
C1 . C2 . 1.449(10) yes
C1 . C6 . 1.452(10) yes
C1 . N1 . 1.314(11) yes
C2 . C3 . 1.430(10) yes
C2 . N4 . 1.328(9) yes
C3 . C4 . 1.369(10) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.465(10) yes
C4 . C11 . 1.497(10) yes
C5 . C6 . 1.389(11) yes
C5 . C7 . 1.479(10) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.524(11) yes
C7 . H71 . 0.970 no
C7 . H72 . 0.970 no
C8 . C9 . 1.486(11) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.970 no
C9 . C10 . 1.494(14) yes
C9 . H91 . 0.970 no
C9 . H92 . 0.970 no
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C11 . C12 . 1.510(12) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.970 no
C12 . C13 . 1.512(12) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.970 no
C13 . C14 . 1.531(13) yes
C13 . H131 . 0.970 no
C13 . H132 . 0.970 no
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.960 no
O1 . N1 . 1.336(9) yes
O2 . N2 . 1.321(7) yes
O2 . H2 . 0.843 no
O3 . N3 . 1.348(9) yes
O4 . N4 . 1.314(7) yes
O4 . H4 . 0.846 no
N1 . Pt1 . 1.969(5) yes
N2 . Pt1 . 1.969(6) yes
N3 . Pt1 . 1.982(5) yes
N4 . Pt1 . 1.982(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C102 . C101 . C106 . 119.0(7) yes
C102 . C101 . N2 . 114.3(6) yes
C106 . C101 . N2 . 126.6(7) yes
C101 . C102 . C103 . 117.3(7) yes
C101 . C102 . N3 . 114.1(6) yes
C103 . C102 . N3 . 128.6(7) yes
C102 . C103 . C104 . 122.2(7) yes
C102 . C103 . H1031 . 119.0 no
C104 . C103 . H1031 . 118.9 no
C103 . C104 . C105 . 119.9(7) yes
C103 . C104 . C111 . 118.7(7) yes
C105 . C104 . C111 . 121.2(7) yes
C104 . C105 . C106 . 120.7(7) yes
C104 . C105 . C107 . 118.1(7) yes
C106 . C105 . C107 . 121.2(7) yes
C101 . C106 . C105 . 120.8(7) yes
C101 . C106 . H1061 . 119.8 no
C105 . C106 . H1061 . 119.4 no
C105 . C107 . C108 . 116.7(7) yes
C105 . C107 . H1071 . 107.8 no
C108 . C107 . H1071 . 107.8 no
C105 . C107 . H1072 . 107.6 no
C108 . C107 . H1072 . 107.4 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 113.1(7) yes
C107 . C108 . H1081 . 108.4 no
C109 . C108 . H1081 . 108.3 no
C107 . C108 . H1082 . 108.8 no
C109 . C108 . H1082 . 108.8 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . C110 . 112.7(8) yes
C108 . C109 . H1091 . 108.9 no
C110 . C109 . H1091 . 108.3 no
C108 . C109 . H1092 . 108.5 no
C110 . C109 . H1092 . 108.9 no
H1091 . C109 . H1092 . 109.5 no
C109 . C110 . H1101 . 109.7 no
C109 . C110 . H1102 . 109.7 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 109.1 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C104 . C111 . C112 . 113.3(7) yes
C104 . C111 . H1111 . 108.4 no
C112 . C111 . H1111 . 108.7 no
C104 . C111 . H1112 . 108.3 no
C112 . C111 . H1112 . 108.6 no
H1111 . C111 . H1112 . 109.5 no
C111 . C112 . C113 . 113.6(8) yes
C111 . C112 . H1121 . 108.3 no
C113 . C112 . H1121 . 108.3 no
C111 . C112 . H1122 . 108.5 no
C113 . C112 . H1122 . 108.7 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . C114 . 113.7(8) yes
C112 . C113 . H1131 . 108.8 no
C114 . C113 . H1131 . 107.7 no
C112 . C113 . H1132 . 108.4 no
C114 . C113 . H1132 . 108.7 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . H1141 . 110.0 no
C113 . C114 . H1142 . 109.7 no
H1141 . C114 . H1142 . 109.5 no
C113 . C114 . H1143 . 108.7 no
H1141 . C114 . H1143 . 109.5 no
H1142 . C114 . H1143 . 109.5 no
C2 . C1 . C6 . 118.7(7) yes
C2 . C1 . N1 . 115.0(7) yes
C6 . C1 . N1 . 126.3(7) yes
C1 . C2 . C3 . 119.9(7) yes
C1 . C2 . N4 . 114.4(6) yes
C3 . C2 . N4 . 125.6(6) yes
C2 . C3 . C4 . 121.0(7) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.8(7) yes
C3 . C4 . C11 . 121.3(7) yes
C5 . C4 . C11 . 118.9(6) yes
C4 . C5 . C6 . 120.9(7) yes
C4 . C5 . C7 . 121.3(7) yes
C6 . C5 . C7 . 117.6(7) yes
C1 . C6 . C5 . 119.6(7) yes
C1 . C6 . H61 . 120.2 no
C5 . C6 . H61 . 120.2 no
C5 . C7 . C8 . 114.9(7) yes
C5 . C7 . H71 . 108.1 no
C8 . C7 . H71 . 108.1 no
C5 . C7 . H72 . 108.2 no
C8 . C7 . H72 . 108.0 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 113.4(7) yes
C7 . C8 . H81 . 108.3 no
C9 . C8 . H81 . 108.6 no
C7 . C8 . H82 . 108.5 no
C9 . C8 . H82 . 108.5 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 113.8(9) yes
C8 . C9 . H91 . 108.5 no
C10 . C9 . H91 . 108.3 no
C8 . C9 . H92 . 108.5 no
C10 . C9 . H92 . 108.2 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . H101 . 109.9 no
C9 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.3 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C4 . C11 . C12 . 116.5(7) yes
C4 . C11 . H111 . 107.6 no
C12 . C11 . H111 . 107.7 no
C4 . C11 . H112 . 107.7 no
C12 . C11 . H112 . 107.7 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 113.6(7) yes
C11 . C12 . H121 . 108.6 no
C13 . C12 . H121 . 108.3 no
C11 . C12 . H122 . 108.5 no
C13 . C12 . H122 . 108.4 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 112.1(8) yes
C12 . C13 . H131 . 108.8 no
C14 . C13 . H131 . 108.8 no
C12 . C13 . H132 . 108.8 no
C14 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . H141 . 109.6 no
C13 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
N2 . O2 . H2 . 106.8 no
N4 . O4 . H4 . 107.5 no
O1 . N1 . C1 . 120.6(6) yes
O1 . N1 . Pt1 . 124.0(6) yes
C1 . N1 . Pt1 . 115.4(6) yes
O2 . N2 . C101 . 121.7(6) yes
O2 . N2 . Pt1 . 122.8(4) yes
C101 . N2 . Pt1 . 115.5(5) yes
O3 . N3 . C102 . 121.0(6) yes
O3 . N3 . Pt1 . 122.4(6) yes
C102 . N3 . Pt1 . 116.6(6) yes
C2 . N4 . O4 . 121.9(6) yes
C2 . N4 . Pt1 . 114.7(5) yes
O4 . N4 . Pt1 . 123.3(4) yes
N4 . Pt1 . N3 . 99.9(3) yes
N4 . Pt1 . N2 . 179.5(3) yes
N3 . Pt1 . N2 . 79.5(3) yes
N4 . Pt1 . N1 . 80.5(3) yes
N3 . Pt1 . N1 . 179.2(6) yes
N2 . Pt1 . N1 . 100.0(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C113 . H1131 . O2 3_575 144 0.97 2.58 3.411(12) yes
O4 . H4 . O3 . 142 0.85 1.98 2.703(12) yes
O2 . H2 . O1 . 160 0.84 1.91 2.713(12) yes
O2 . H2 . N1 . 133 0.84 2.50 3.139(12) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_PtBQD_076GPa
_database_code_depnum_ccdc_archive 'CCDC 2093363'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_cell_length_a                   20.32170(4)
_cell_length_b                   4.700700(10)
_cell_length_c                   27.45730(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2622.892(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H40 N4 O4 Pt1 
# Dc =      1.75 Fooo =   1384.00 Mu =     53.92 M =    691.74
# Found Formula = C28 H43 N4 O4 Pt1 
# Dc =      1.76 FOOO =   1396.00 Mu =     53.92 M =    694.76

_chemical_formula_sum            'C28 H43 N4 O4 Pt1'
_chemical_formula_moiety         'C28 H43 N4 O4 Pt1'
_chemical_compound_source        .
_chemical_formula_weight         694.76


_cell_measurement_reflns_used    3537
_cell_measurement_theta_min      4
_cell_measurement_theta_max      26
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    5.392

# Sheldrick geometric approximatio 0.34 0.58 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.58
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         760000
_diffrn_reflns_number            9015
_diffrn_reflns_av_unetI/netI     0.123
_reflns_number_total             2237
_diffrn_reflns_av_R_equivalents  0.083
# Number of reflections without Friedels Law is 2237 
# Number of reflections with Friedels Law is 1220 
# Theoretical number of reflections is about 2680 


_diffrn_reflns_theta_min         3.582
_diffrn_reflns_theta_max         26.364
_diffrn_measured_fraction_theta_max 0.447

_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_full 0.454


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              -33
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   0.13
_oxford_diffrn_Wilson_scale      8920.87

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.97
_refine_diff_density_max         2.81


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_restraints     161
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1400
_oxford_refine_ls_R_factor_ref   0.0565
_refine_ls_wR_factor_ref         0.0680
_refine_ls_goodness_of_fit_ref   1.0829
_refine_ls_shift/su_max          0.0015335
_refine_ls_shift/su_mean         0.0003610


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1452
_refine_ls_R_factor_all          0.0800
_refine_ls_wR_factor_all         0.1652

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1452
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_gt          0.1652

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.46(2) # for 617 Friedel pairs 
_oxford_Bijvoet_difference       0.457(15) # for 617 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.43(4) # for 1017 Friedel pairs 
_refine_ls_abs_structure_Flack   0.457(15)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 617 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.24P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.3732 0.5248 0.6562 0.0497 1.0000 Uani . . . . . .
C1 C 0.2738(9) 0.152(4) 0.6900(6) 0.0390(19) 1.0000 Uiso D U . . . .
C2 C 0.3301(9) 0.099(4) 0.7217(6) 0.0391(19) 1.0000 Uiso D U . . . .
C3 C 0.3258(10) -0.111(4) 0.7593(6) 0.040(2) 1.0000 Uiso D U . . . .
C4 C 0.2683(10) -0.256(4) 0.7670(6) 0.0395(19) 1.0000 Uiso D U . . . .
C5 C 0.2106(9) -0.198(4) 0.7367(6) 0.0400(19) 1.0000 Uiso D U . . . .
C6 C 0.2134(9) -0.003(4) 0.6988(6) 0.039(2) 1.0000 Uiso D U . . . .
C7 C 0.1475(10) -0.347(3) 0.7455(6) 0.041(2) 1.0000 Uiso D U . . . .
C8 C 0.1041(12) -0.199(4) 0.7825(8) 0.042(2) 1.0000 Uiso D U . . . .
C9 C 0.0445(13) -0.365(4) 0.7959(8) 0.043(3) 1.0000 Uiso D U . . . .
C10 C 0.0005(15) -0.210(5) 0.8306(9) 0.044(3) 1.0000 Uiso D U . . . .
C11 C 0.2622(12) -0.457(4) 0.8090(6) 0.040(2) 1.0000 Uiso D U . . . .
C12 C 0.3243(13) -0.509(4) 0.8380(6) 0.041(2) 1.0000 Uiso D U . . . .
C13 C 0.3150(15) -0.702(5) 0.8816(6) 0.042(3) 1.0000 Uiso D U . . . .
C14 C 0.3801(17) -0.763(5) 0.9069(7) 0.043(3) 1.0000 Uiso D U . . . .
C101 C 0.4137(9) 0.954(4) 0.5924(6) 0.0401(19) 1.0000 Uiso D U . . . .
C102 C 0.4710(9) 0.901(4) 0.6236(6) 0.0399(19) 1.0000 Uiso D U . . . .
C103 C 0.5310(9) 1.048(4) 0.6120(6) 0.040(2) 1.0000 Uiso D U . . . .
C104 C 0.5342(9) 1.241(4) 0.5767(5) 0.0406(19) 1.0000 Uiso D U . . . .
C105 C 0.4766(10) 1.297(4) 0.5464(6) 0.0405(19) 1.0000 Uiso D U . . . .
C106 C 0.4194(10) 1.160(4) 0.5542(7) 0.040(2) 1.0000 Uiso D U . . . .
C107 C 0.4831(12) 1.509(4) 0.5053(6) 0.041(2) 1.0000 Uiso D U . . . .
C108 C 0.4204(13) 1.569(4) 0.4762(7) 0.041(2) 1.0000 Uiso D U . . . .
C109 C 0.4306(15) 1.787(4) 0.4354(7) 0.042(3) 1.0000 Uiso D U . . . .
C110 C 0.3679(17) 1.836(5) 0.4069(7) 0.043(3) 1.0000 Uiso D U . . . .
C111 C 0.5987(10) 1.379(3) 0.5661(6) 0.042(2) 1.0000 Uiso D U . . . .
C112 C 0.6402(12) 1.211(4) 0.5302(8) 0.043(2) 1.0000 Uiso D U . . . .
C113 C 0.7032(12) 1.356(4) 0.5156(8) 0.045(3) 1.0000 Uiso D U . . . .
C114 C 0.7475(15) 1.176(5) 0.4832(9) 0.045(3) 1.0000 Uiso D U . . . .
N1 N 0.2830(10) 0.353(3) 0.6563(6) 0.039(2) 1.0000 Uiso D U . . . .
N2 N 0.3617(10) 0.799(3) 0.6030(5) 0.041(2) 1.0000 Uiso D U . . . .
N3 N 0.4612(10) 0.703(3) 0.6549(6) 0.041(2) 1.0000 Uiso D U . . . .
N4 N 0.3831(10) 0.253(3) 0.7107(6) 0.040(2) 1.0000 Uiso D U . . . .
O1 O 0.2340(13) 0.430(3) 0.6267(5) 0.039(2) 1.0000 Uiso D U . . . .
O2 O 0.3059(10) 0.815(3) 0.5779(6) 0.041(2) 1.0000 Uiso D U . . . .
O3 O 0.5100(12) 0.613(3) 0.6855(5) 0.041(2) 1.0000 Uiso D U . . . .
O4 O 0.4382(10) 0.236(3) 0.7362(6) 0.041(2) 1.0000 Uiso D U . . . .
H2 H 0.2821 0.6778 0.5865 0.0661 1.0000 Uiso R . . . . .
H4 H 0.4629 0.3684 0.7270 0.0631 1.0000 Uiso R . . . . .
H31 H 0.3622 -0.1484 0.7788 0.0465 1.0000 Uiso R . . . . .
H61 H 0.1768 0.0279 0.6791 0.0466 1.0000 Uiso R . . . . .
H71 H 0.1571 -0.5378 0.7571 0.0487 1.0000 Uiso R . . . . .
H72 H 0.1237 -0.3590 0.7149 0.0487 1.0000 Uiso R . . . . .
H81 H 0.1298 -0.1667 0.8118 0.0502 1.0000 Uiso R . . . . .
H82 H 0.0901 -0.0180 0.7691 0.0502 1.0000 Uiso R . . . . .
H91 H 0.0583 -0.5428 0.8108 0.0513 1.0000 Uiso R . . . . .
H92 H 0.0197 -0.4057 0.7665 0.0513 1.0000 Uiso R . . . . .
H101 H -0.0371 -0.3253 0.8381 0.0531 1.0000 Uiso R . . . . .
H102 H 0.0244 -0.1699 0.8600 0.0531 1.0000 Uiso R . . . . .
H103 H -0.0138 -0.0342 0.8162 0.0531 1.0000 Uiso R . . . . .
H111 H 0.2293 -0.3797 0.8310 0.0472 1.0000 Uiso R . . . . .
H112 H 0.2473 -0.6385 0.7965 0.0472 1.0000 Uiso R . . . . .
H121 H 0.3402 -0.3269 0.8497 0.0485 1.0000 Uiso R . . . . .
H122 H 0.3568 -0.5932 0.8165 0.0485 1.0000 Uiso R . . . . .
H131 H 0.2851 -0.6124 0.9045 0.0498 1.0000 Uiso R . . . . .
H132 H 0.2964 -0.8803 0.8705 0.0498 1.0000 Uiso R . . . . .
H141 H 0.3727 -0.8867 0.9342 0.0512 1.0000 Uiso R . . . . .
H142 H 0.3988 -0.5871 0.9182 0.0512 1.0000 Uiso R . . . . .
H143 H 0.4100 -0.8522 0.8846 0.0512 1.0000 Uiso R . . . . .
H1031 H 0.5686 1.0089 0.6301 0.0472 1.0000 Uiso R . . . . .
H1061 H 0.3830 1.2024 0.5349 0.0470 1.0000 Uiso R . . . . .
H1071 H 0.4980 1.6873 0.5194 0.0476 1.0000 Uiso R . . . . .
H1072 H 0.5159 1.4390 0.4827 0.0476 1.0000 Uiso R . . . . .
H1081 H 0.3874 1.6429 0.4985 0.0481 1.0000 Uiso R . . . . .
H1082 H 0.4049 1.3926 0.4621 0.0481 1.0000 Uiso R . . . . .
H1091 H 0.4448 1.9659 0.4494 0.0490 1.0000 Uiso R . . . . .
H1092 H 0.4641 1.7163 0.4134 0.0490 1.0000 Uiso R . . . . .
H1101 H 0.3758 1.9719 0.3815 0.0503 1.0000 Uiso R . . . . .
H1102 H 0.3345 1.9064 0.4284 0.0503 1.0000 Uiso R . . . . .
H1103 H 0.3536 1.6593 0.3928 0.0503 1.0000 Uiso R . . . . .
H1111 H 0.6230 1.3976 0.5963 0.0493 1.0000 Uiso R . . . . .
H1112 H 0.5907 1.5664 0.5525 0.0493 1.0000 Uiso R . . . . .
H1121 H 0.6510 1.0293 0.5450 0.0511 1.0000 Uiso R . . . . .
H1122 H 0.6141 1.1785 0.5011 0.0511 1.0000 Uiso R . . . . .
H1131 H 0.7282 1.3980 0.5448 0.0528 1.0000 Uiso R . . . . .
H1132 H 0.6924 1.5316 0.4989 0.0528 1.0000 Uiso R . . . . .
H1141 H 0.7867 1.2801 0.4753 0.0539 1.0000 Uiso R . . . . .
H1142 H 0.7591 1.0021 0.4993 0.0539 1.0000 Uiso R . . . . .
H1143 H 0.7237 1.1344 0.4539 0.0539 1.0000 Uiso R . . . . .
H1144 H 0.7237 1.1344 0.4539 0.0539 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.01637(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 . 2.003(19) yes
Pt1 . N2 . 1.961(12) yes
Pt1 . N3 . 1.975(18) yes
Pt1 . N4 . 1.979(12) yes
C1 . C2 . 1.458(9) yes
C1 . C6 . 1.445(9) yes
C1 . N1 . 1.337(9) yes
C2 . C3 . 1.432(9) yes
C2 . N4 . 1.333(9) yes
C3 . C4 . 1.369(9) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.464(9) yes
C4 . C11 . 1.494(9) yes
C5 . C6 . 1.390(9) yes
C5 . C7 . 1.482(9) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.517(9) yes
C7 . H71 . 0.970 no
C7 . H72 . 0.970 no
C8 . C9 . 1.488(9) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.970 no
C9 . C10 . 1.499(9) yes
C9 . H91 . 0.970 no
C9 . H92 . 0.970 no
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C11 . C12 . 1.511(9) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.970 no
C12 . C13 . 1.513(9) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.970 no
C13 . C14 . 1.522(9) yes
C13 . H131 . 0.970 no
C13 . H132 . 0.970 no
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.960 no
C101 . C102 . 1.467(9) yes
C101 . C106 . 1.434(9) yes
C101 . N2 . 1.316(9) yes
C102 . C103 . 1.436(9) yes
C102 . N3 . 1.285(9) yes
C103 . C104 . 1.329(9) yes
C103 . H1031 . 0.930 no
C104 . C105 . 1.459(9) yes
C104 . C111 . 1.492(9) yes
C105 . C106 . 1.347(9) yes
C105 . C107 . 1.511(9) yes
C106 . H1061 . 0.930 no
C107 . C108 . 1.530(9) yes
C107 . H1071 . 0.970 no
C107 . H1072 . 0.970 no
C108 . C109 . 1.530(9) yes
C108 . H1081 . 0.970 no
C108 . H1082 . 0.970 no
C109 . C110 . 1.513(9) yes
C109 . H1091 . 0.970 no
C109 . H1092 . 0.970 no
C110 . H1101 . 0.960 no
C110 . H1102 . 0.960 no
C110 . H1103 . 0.960 no
C111 . C112 . 1.520(9) yes
C111 . H1111 . 0.970 no
C111 . H1112 . 0.970 no
C112 . C113 . 1.506(9) yes
C112 . H1121 . 0.970 no
C112 . H1122 . 0.970 no
C113 . C114 . 1.519(9) yes
C113 . H1131 . 0.970 no
C113 . H1132 . 0.970 no
C114 . H1141 . 0.960 no
C114 . H1142 . 0.960 no
C114 . H1143 . 0.960 no
C114 . H1144 . 0.960 no
N1 . O1 . 1.334(9) yes
N2 . O2 . 1.330(9) yes
N3 . O3 . 1.367(9) yes
N4 . O4 . 1.322(9) yes
O2 . H2 . 0.840 no
O4 . H4 . 0.840 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Pt1 . N2 . 99.1(7) yes
N1 . Pt1 . N3 . 178.4(5) yes
N2 . Pt1 . N3 . 79.4(6) yes
N1 . Pt1 . N4 . 80.3(6) yes
N2 . Pt1 . N4 . 178.7(9) yes
N3 . Pt1 . N4 . 101.2(7) yes
C2 . C1 . C6 . 118.8(6) yes
C2 . C1 . N1 . 115.0(6) yes
C6 . C1 . N1 . 126.1(6) yes
C1 . C2 . C3 . 120.0(6) yes
C1 . C2 . N4 . 114.1(6) yes
C3 . C2 . N4 . 125.9(6) yes
C2 . C3 . C4 . 120.5(6) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 120.1(6) yes
C3 . C4 . C11 . 120.3(6) yes
C5 . C4 . C11 . 119.3(6) yes
C4 . C5 . C6 . 121.2(6) yes
C4 . C5 . C7 . 120.8(7) yes
C6 . C5 . C7 . 118.0(7) yes
C1 . C6 . C5 . 119.3(6) yes
C1 . C6 . H61 . 120.3 no
C5 . C6 . H61 . 120.3 no
C5 . C7 . C8 . 113.3(8) yes
C5 . C7 . H71 . 108.6 no
C8 . C7 . H71 . 108.6 no
C5 . C7 . H72 . 108.6 no
C8 . C7 . H72 . 108.3 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 113.5(8) yes
C7 . C8 . H81 . 108.3 no
C9 . C8 . H81 . 108.5 no
C7 . C8 . H82 . 108.6 no
C9 . C8 . H82 . 108.5 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 112.7(9) yes
C8 . C9 . H91 . 108.7 no
C10 . C9 . H91 . 108.9 no
C8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 108.4 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C4 . C11 . C12 . 116.0(7) yes
C4 . C11 . H111 . 107.6 no
C12 . C11 . H111 . 108.1 no
C4 . C11 . H112 . 108.0 no
C12 . C11 . H112 . 107.6 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 114.2(8) yes
C11 . C12 . H121 . 108.1 no
C13 . C12 . H121 . 107.8 no
C11 . C12 . H122 . 108.5 no
C13 . C12 . H122 . 108.6 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 111.6(8) yes
C12 . C13 . H131 . 109.4 no
C14 . C13 . H131 . 109.3 no
C12 . C13 . H132 . 108.5 no
C14 . C13 . H132 . 108.6 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . H141 . 109.5 no
C13 . C14 . H142 . 109.1 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C102 . C101 . C106 . 118.5(6) yes
C102 . C101 . N2 . 114.6(6) yes
C106 . C101 . N2 . 127.0(6) yes
C101 . C102 . C103 . 117.7(6) yes
C101 . C102 . N3 . 112.8(7) yes
C103 . C102 . N3 . 129.1(7) yes
C102 . C103 . C104 . 122.1(6) yes
C102 . C103 . H1031 . 118.9 no
C104 . C103 . H1031 . 119.0 no
C103 . C104 . C105 . 120.0(6) yes
C103 . C104 . C111 . 118.8(7) yes
C105 . C104 . C111 . 121.0(7) yes
C104 . C105 . C106 . 121.0(6) yes
C104 . C105 . C107 . 118.4(6) yes
C106 . C105 . C107 . 120.6(6) yes
C101 . C106 . C105 . 120.6(6) yes
C101 . C106 . H1061 . 119.8 no
C105 . C106 . H1061 . 119.6 no
C105 . C107 . C108 . 116.1(7) yes
C105 . C107 . H1071 . 107.5 no
C108 . C107 . H1071 . 108.0 no
C105 . C107 . H1072 . 108.2 no
C108 . C107 . H1072 . 107.5 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 113.2(8) yes
C107 . C108 . H1081 . 108.2 no
C109 . C108 . H1081 . 108.4 no
C107 . C108 . H1082 . 108.7 no
C109 . C108 . H1082 . 108.9 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . C110 . 111.5(8) yes
C108 . C109 . H1091 . 109.3 no
C110 . C109 . H1091 . 109.0 no
C108 . C109 . H1092 . 108.9 no
C110 . C109 . H1092 . 108.7 no
H1091 . C109 . H1092 . 109.5 no
C109 . C110 . H1101 . 109.7 no
C109 . C110 . H1102 . 109.2 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 109.5 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C104 . C111 . C112 . 112.8(8) yes
C104 . C111 . H1111 . 108.6 no
C112 . C111 . H1111 . 108.7 no
C104 . C111 . H1112 . 108.7 no
C112 . C111 . H1112 . 108.5 no
H1111 . C111 . H1112 . 109.5 no
C111 . C112 . C113 . 114.1(8) yes
C111 . C112 . H1121 . 108.1 no
C113 . C112 . H1121 . 108.5 no
C111 . C112 . H1122 . 108.2 no
C113 . C112 . H1122 . 108.4 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . C114 . 114.1(8) yes
C112 . C113 . H1131 . 108.6 no
C114 . C113 . H1131 . 106.7 no
C112 . C113 . H1132 . 108.6 no
C114 . C113 . H1132 . 109.3 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . H1141 . 110.1 no
C113 . C114 . H1142 . 110.5 no
H1141 . C114 . H1142 . 109.5 no
C113 . C114 . H1143 . 107.8 no
H1141 . C114 . H1143 . 109.5 no
H1142 . C114 . H1143 . 109.5 no
C113 . C114 . H1144 . 107.8 no
H1141 . C114 . H1144 . 109.5 no
H1142 . C114 . H1144 . 109.5 no
C1 . N1 . Pt1 . 114.5(8) yes
C1 . N1 . O1 . 120.7(8) yes
Pt1 . N1 . O1 . 124.8(10) yes
C101 . N2 . Pt1 . 115.7(8) yes
C101 . N2 . O2 . 122.5(8) yes
Pt1 . N2 . O2 . 121.7(10) yes
C102 . N3 . Pt1 . 117.5(8) yes
C102 . N3 . O3 . 121.5(8) yes
Pt1 . N3 . O3 . 121.0(10) yes
C2 . N4 . Pt1 . 116.0(8) yes
C2 . N4 . O4 . 122.2(8) yes
Pt1 . N4 . O4 . 121.7(10) yes
N2 . O2 . H2 . 107.5 no
N4 . O4 . H4 . 107.6 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 0 x .
8 2 -14 x .
5 4 -7 x .
9 4 -18 x .
8 5 -13 x .
10 2 29 x .
9 5 -12 x .
8 5 -14 x .
9 4 -17 x .
8 5 -12 x .
10 2 28 x .
9 5 -10 x .
9 5 -11 x .
8 3 23 x .
9 4 -16 x .
9 5 -9 x .
9 5 -8 x .
8 3 27 x .
9 4 -15 x .
8 5 2 x .
8 5 -4 x .
8 0 -16 x .
8 0 -20 x .
8 0 -18 x .
5 1 -8 x .
7 1 -14 x .
6 0 -11 x .
7 1 -12 x .
4 1 -4 x .
7 3 -8 x .
7 1 -13 x .
6 4 -1 x .
9 1 -20 x .
4 1 -1 x .
5 1 -9 x .
6 2 -9 x .
4 1 -2 x .
9 5 -4 x .
9 4 -14 x .
9 5 -2 x .
7 3 13 x .
4 0 -6 x .
4 1 6 x .
7 4 3 x .
6 5 3 x .
4 5 12 x .
9 4 -13 x .
9 5 -3 x .
10 1 29 x .
4 1 -5 x .
5 2 1 x .
7 3 10 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_PtBQD_143GPa
_database_code_depnum_ccdc_archive 'CCDC 2093364'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_cell_length_a                   20.088(3)
_cell_length_b                   4.6778(3)
_cell_length_c                   27.3616(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2571.1(5)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H40 N4 O4 Pt1 
# Dc =      1.79 Fooo =   1384.00 Mu =     55.00 M =    691.74
# Found Formula = C28 H42 N4 O4 Pt1 
# Dc =      1.79 FOOO =   1392.00 Mu =     55.01 M =    693.76

_chemical_formula_sum            'C28 H42 N4 O4 Pt1'
_chemical_formula_moiety         'C28 H42 N4 O4 Pt1'
_chemical_compound_source        .
_chemical_formula_weight         693.76


_cell_measurement_reflns_used    3403
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    5.501

# Sheldrick geometric approximatio 0.33 0.58 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.58
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1430000
_diffrn_reflns_number            6444
_diffrn_reflns_av_unetI/netI     0.154
_reflns_number_total             1484
_diffrn_reflns_av_R_equivalents  0.108
# Number of reflections without Friedels Law is 1484 
# Number of reflections with Friedels Law is 807 
# Theoretical number of reflections is about 1585 


_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         22.042
_diffrn_measured_fraction_theta_max 0.500

_diffrn_reflns_theta_full        16.531
_diffrn_measured_fraction_theta_full 0.543


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              -28
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.86
_refine_diff_density_max         1.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_restraints     161
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1027
_oxford_refine_ls_R_factor_ref   0.0811
_refine_ls_wR_factor_ref         0.1165
_refine_ls_goodness_of_fit_ref   1.0521
_refine_ls_shift/su_max          0.0007199
_refine_ls_shift/su_mean         0.0001901


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1029
_refine_ls_R_factor_all          0.0827
_refine_ls_wR_factor_all         0.1235

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1029
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_gt          0.1235

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.46(3) # for 453 Friedel pairs 
_oxford_Bijvoet_difference       0.46(2) # for 453 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.47(7) # for 677 Friedel pairs 
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 453 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.06P)² + 0.61P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.3740 0.5325 0.6560 0.0553 1.0000 Uani . . . . . .
C1 C 0.2797(15) 0.155(7) 0.6900(11) 0.044(3) 1.0000 Uiso D U . . . .
C2 C 0.3372(15) 0.098(7) 0.7208(10) 0.044(3) 1.0000 Uiso D U . . . .
C3 C 0.3313(15) -0.097(8) 0.7607(10) 0.044(3) 1.0000 Uiso D U . . . .
C4 C 0.2744(15) -0.253(7) 0.7675(10) 0.044(3) 1.0000 Uiso D U . . . .
C5 C 0.2156(14) -0.196(6) 0.7372(9) 0.044(3) 1.0000 Uiso D U . . . .
C6 C 0.2179(14) 0.007(7) 0.7002(10) 0.044(3) 1.0000 Uiso D U . . . .
C7 C 0.1509(15) -0.339(6) 0.7470(9) 0.044(3) 1.0000 Uiso D U . . . .
C8 C 0.107(2) -0.180(7) 0.7833(14) 0.045(4) 1.0000 Uiso D U . . . .
C9 C 0.047(2) -0.343(7) 0.7978(14) 0.045(4) 1.0000 Uiso D U . . . .
C10 C 0.005(2) -0.191(9) 0.8353(15) 0.046(4) 1.0000 Uiso D U . . . .
C11 C 0.2687(17) -0.449(8) 0.8102(11) 0.044(3) 1.0000 Uiso D U . . . .
C12 C 0.3324(18) -0.507(8) 0.8378(11) 0.045(4) 1.0000 Uiso D U . . . .
C13 C 0.325(2) -0.717(8) 0.8796(12) 0.045(4) 1.0000 Uiso D U . . . .
C14 C 0.389(3) -0.741(8) 0.9095(13) 0.045(4) 1.0000 Uiso D U . . . .
C101 C 0.4169(13) 0.975(6) 0.5930(10) 0.043(3) 1.0000 Uiso D U . . . .
C102 C 0.4762(13) 0.901(6) 0.6215(9) 0.042(3) 1.0000 Uiso D U . . . .
C103 C 0.5361(13) 1.061(7) 0.6122(11) 0.043(3) 1.0000 Uiso D U . . . .
C104 C 0.5395(13) 1.257(6) 0.5770(9) 0.043(3) 1.0000 Uiso D U . . . .
C105 C 0.4814(14) 1.313(7) 0.5462(11) 0.043(3) 1.0000 Uiso D U . . . .
C106 C 0.4233(14) 1.179(7) 0.5543(11) 0.043(3) 1.0000 Uiso D U . . . .
C107 C 0.4882(17) 1.522(8) 0.5045(11) 0.043(3) 1.0000 Uiso D U . . . .
C108 C 0.4242(18) 1.590(8) 0.4765(12) 0.043(3) 1.0000 Uiso D U . . . .
C109 C 0.435(2) 1.797(8) 0.4339(12) 0.044(4) 1.0000 Uiso D U . . . .
C110 C 0.371(3) 1.859(9) 0.4066(12) 0.044(4) 1.0000 Uiso D U . . . .
C111 C 0.6056(14) 1.387(5) 0.5651(9) 0.043(3) 1.0000 Uiso D U . . . .
C112 C 0.6473(18) 1.203(6) 0.5309(15) 0.044(3) 1.0000 Uiso D U . . . .
C113 C 0.7099(18) 1.344(7) 0.5127(14) 0.044(4) 1.0000 Uiso D U . . . .
C114 C 0.752(2) 1.156(9) 0.4793(14) 0.045(4) 1.0000 Uiso D U . . . .
N1 N 0.2892(16) 0.356(6) 0.6563(10) 0.044(3) 1.0000 Uiso D U . . . .
N2 N 0.3644(14) 0.816(6) 0.6022(10) 0.043(3) 1.0000 Uiso D U . . . .
N3 N 0.4630(15) 0.727(5) 0.6564(9) 0.042(3) 1.0000 Uiso D U . . . .
N4 N 0.3901(15) 0.259(6) 0.7105(10) 0.044(3) 1.0000 Uiso D U . . . .
O1 O 0.2398(19) 0.436(5) 0.6269(9) 0.045(4) 1.0000 Uiso D U . . . .
O2 O 0.3096(14) 0.830(6) 0.5750(9) 0.043(4) 1.0000 Uiso D U . . . .
O3 O 0.5116(18) 0.612(5) 0.6855(8) 0.041(4) 1.0000 Uiso D U . . . .
O4 O 0.4459(15) 0.243(5) 0.7359(10) 0.044(4) 1.0000 Uiso D U . . . .
H2 H 0.2837 0.7004 0.5846 0.0660 1.0000 Uiso R . . . . .
H4 H 0.4713 0.3736 0.7259 0.0630 1.0000 Uiso R . . . . .
H31 H 0.3663 -0.1151 0.7828 0.0517 1.0000 Uiso R . . . . .
H61 H 0.1799 0.0476 0.6822 0.0521 1.0000 Uiso R . . . . .
H71 H 0.1598 -0.5280 0.7601 0.0522 1.0000 Uiso R . . . . .
H72 H 0.1269 -0.3567 0.7165 0.0522 1.0000 Uiso R . . . . .
H81 H 0.1331 -0.1400 0.8123 0.0528 1.0000 Uiso R . . . . .
H82 H 0.0932 -0.0012 0.7684 0.0528 1.0000 Uiso R . . . . .
H91 H 0.0604 -0.5260 0.8110 0.0534 1.0000 Uiso R . . . . .
H92 H 0.0193 -0.3733 0.7690 0.0534 1.0000 Uiso R . . . . .
H101 H -0.0333 -0.3060 0.8432 0.0535 1.0000 Uiso R . . . . .
H102 H 0.0310 -0.1612 0.8642 0.0535 1.0000 Uiso R . . . . .
H103 H -0.0097 -0.0100 0.8227 0.0535 1.0000 Uiso R . . . . .
H111 H 0.2372 -0.3648 0.8328 0.0522 1.0000 Uiso R . . . . .
H112 H 0.2515 -0.6306 0.7986 0.0522 1.0000 Uiso R . . . . .
H121 H 0.3487 -0.3279 0.8510 0.0523 1.0000 Uiso R . . . . .
H122 H 0.3649 -0.5841 0.8150 0.0523 1.0000 Uiso R . . . . .
H131 H 0.2894 -0.6513 0.9009 0.0525 1.0000 Uiso R . . . . .
H132 H 0.3135 -0.9029 0.8664 0.0525 1.0000 Uiso R . . . . .
H141 H 0.3821 -0.8752 0.9356 0.0528 1.0000 Uiso R . . . . .
H142 H 0.4003 -0.5578 0.9228 0.0528 1.0000 Uiso R . . . . .
H143 H 0.4241 -0.8068 0.8887 0.0528 1.0000 Uiso R . . . . .
H1031 H 0.5732 1.0298 0.6317 0.0500 1.0000 Uiso R . . . . .
H1061 H 0.3866 1.2211 0.5349 0.0501 1.0000 Uiso R . . . . .
H1071 H 0.5050 1.6990 0.5181 0.0505 1.0000 Uiso R . . . . .
H1072 H 0.5200 1.4457 0.4813 0.0505 1.0000 Uiso R . . . . .
H1081 H 0.3927 1.6757 0.4991 0.0508 1.0000 Uiso R . . . . .
H1082 H 0.4060 1.4135 0.4638 0.0508 1.0000 Uiso R . . . . .
H1091 H 0.4530 1.9757 0.4465 0.0512 1.0000 Uiso R . . . . .
H1092 H 0.4671 1.7137 0.4114 0.0512 1.0000 Uiso R . . . . .
H1101 H 0.3801 1.9892 0.3802 0.0516 1.0000 Uiso R . . . . .
H1102 H 0.3397 1.9433 0.4286 0.0516 1.0000 Uiso R . . . . .
H1103 H 0.3537 1.6839 0.3938 0.0516 1.0000 Uiso R . . . . .
H1111 H 0.6301 1.4149 0.5953 0.0508 1.0000 Uiso R . . . . .
H1112 H 0.5982 1.5711 0.5496 0.0508 1.0000 Uiso R . . . . .
H1121 H 0.6596 1.0301 0.5483 0.0515 1.0000 Uiso R . . . . .
H1122 H 0.6202 1.1540 0.5028 0.0515 1.0000 Uiso R . . . . .
H1131 H 0.7365 1.3982 0.5408 0.0522 1.0000 Uiso R . . . . .
H1132 H 0.6976 1.5146 0.4946 0.0522 1.0000 Uiso R . . . . .
H1141 H 0.7910 1.2598 0.4693 0.0526 1.0000 Uiso R . . . . .
H1142 H 0.7651 0.9876 0.4968 0.0526 1.0000 Uiso R . . . . .
H1144 H 0.7267 1.1027 0.4510 0.0526 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.02638(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 . 1.89(3) yes
Pt1 . N2 . 1.991(18) yes
Pt1 . N3 . 2.01(3) yes
Pt1 . N4 . 1.991(18) yes
C1 . C2 . 1.453(9) yes
C1 . C6 . 1.449(9) yes
C1 . N1 . 1.331(9) yes
C2 . C3 . 1.428(9) yes
C2 . N4 . 1.334(9) yes
C3 . C4 . 1.371(9) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.467(9) yes
C4 . C11 . 1.488(9) yes
C5 . C6 . 1.388(9) yes
C5 . C7 . 1.486(9) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.521(9) yes
C7 . H71 . 0.970 no
C7 . H72 . 0.970 no
C8 . C9 . 1.490(9) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.970 no
C9 . C10 . 1.503(9) yes
C9 . H91 . 0.970 no
C9 . H92 . 0.970 no
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C11 . C12 . 1.512(9) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.970 no
C12 . C13 . 1.514(9) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.970 no
C13 . C14 . 1.525(9) yes
C13 . H131 . 0.970 no
C13 . H132 . 0.970 no
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.960 no
C101 . C102 . 1.466(9) yes
C101 . C106 . 1.430(9) yes
C101 . N2 . 1.314(9) yes
C102 . C103 . 1.440(9) yes
C102 . N3 . 1.282(9) yes
C103 . C104 . 1.331(9) yes
C103 . H1031 . 0.930 no
C104 . C105 . 1.463(9) yes
C104 . C111 . 1.497(9) yes
C105 . C106 . 1.343(9) yes
C105 . C107 . 1.507(9) yes
C106 . H1061 . 0.930 no
C107 . C108 . 1.531(9) yes
C107 . H1071 . 0.970 no
C107 . H1072 . 0.970 no
C108 . C109 . 1.531(9) yes
C108 . H1081 . 0.970 no
C108 . H1082 . 0.970 no
C109 . C110 . 1.514(9) yes
C109 . H1091 . 0.970 no
C109 . H1092 . 0.970 no
C110 . H1101 . 0.960 no
C110 . H1102 . 0.960 no
C110 . H1103 . 0.960 no
C111 . C112 . 1.522(9) yes
C111 . H1111 . 0.970 no
C111 . H1112 . 0.970 no
C112 . C113 . 1.507(9) yes
C112 . H1121 . 0.970 no
C112 . H1122 . 0.970 no
C113 . C114 . 1.524(9) yes
C113 . H1131 . 0.970 no
C113 . H1132 . 0.970 no
C114 . H1141 . 0.960 no
C114 . H1142 . 0.960 no
C114 . H1144 . 0.960 no
N1 . O1 . 1.331(9) yes
N2 . O2 . 1.329(9) yes
N3 . O3 . 1.370(9) yes
N4 . O4 . 1.321(9) yes
O2 . H2 . 0.840 no
O4 . H4 . 0.840 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Pt1 . N2 . 101.9(10) yes
N1 . Pt1 . N3 . 178.7(14) yes
N2 . Pt1 . N3 . 77.8(8) yes
N1 . Pt1 . N4 . 82.1(9) yes
N2 . Pt1 . N4 . 176.0(11) yes
N3 . Pt1 . N4 . 98.2(9) yes
C2 . C1 . C6 . 118.7(6) yes
C2 . C1 . N1 . 114.7(7) yes
C6 . C1 . N1 . 126.5(7) yes
C1 . C2 . C3 . 119.8(6) yes
C1 . C2 . N4 . 114.0(7) yes
C3 . C2 . N4 . 126.0(7) yes
C2 . C3 . C4 . 120.8(6) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 119.8(6) yes
C3 . C4 . C11 . 119.9(7) yes
C5 . C4 . C11 . 119.6(7) yes
C4 . C5 . C6 . 120.7(6) yes
C4 . C5 . C7 . 121.2(7) yes
C6 . C5 . C7 . 117.9(7) yes
C1 . C6 . C5 . 119.7(6) yes
C1 . C6 . H61 . 120.2 no
C5 . C6 . H61 . 120.0 no
C5 . C7 . C8 . 113.8(9) yes
C5 . C7 . H71 . 108.4 no
C8 . C7 . H71 . 108.2 no
C5 . C7 . H72 . 108.5 no
C8 . C7 . H72 . 108.3 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 113.4(9) yes
C7 . C8 . H81 . 108.4 no
C9 . C8 . H81 . 108.6 no
C7 . C8 . H82 . 108.4 no
C9 . C8 . H82 . 108.6 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 113.4(9) yes
C8 . C9 . H91 . 108.5 no
C10 . C9 . H91 . 108.9 no
C8 . C9 . H92 . 108.5 no
C10 . C9 . H92 . 108.0 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.9 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C4 . C11 . C12 . 116.0(8) yes
C4 . C11 . H111 . 107.5 no
C12 . C11 . H111 . 107.9 no
C4 . C11 . H112 . 108.0 no
C12 . C11 . H112 . 107.9 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 114.2(9) yes
C11 . C12 . H121 . 108.4 no
C13 . C12 . H121 . 108.2 no
C11 . C12 . H122 . 108.4 no
C13 . C12 . H122 . 108.2 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 111.7(9) yes
C12 . C13 . H131 . 108.8 no
C14 . C13 . H131 . 108.7 no
C12 . C13 . H132 . 108.9 no
C14 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . H141 . 109.3 no
C13 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.2 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C102 . C101 . C106 . 118.5(6) yes
C102 . C101 . N2 . 114.6(7) yes
C106 . C101 . N2 . 126.2(7) yes
C101 . C102 . C103 . 117.5(6) yes
C101 . C102 . N3 . 112.2(7) yes
C103 . C102 . N3 . 129.4(8) yes
C102 . C103 . C104 . 122.0(6) yes
C102 . C103 . H1031 . 119.1 no
C104 . C103 . H1031 . 118.9 no
C103 . C104 . C105 . 119.8(6) yes
C103 . C104 . C111 . 118.9(7) yes
C105 . C104 . C111 . 120.7(7) yes
C104 . C105 . C106 . 121.0(6) yes
C104 . C105 . C107 . 118.6(6) yes
C106 . C105 . C107 . 120.3(6) yes
C101 . C106 . C105 . 120.8(6) yes
C101 . C106 . H1061 . 119.5 no
C105 . C106 . H1061 . 119.7 no
C105 . C107 . C108 . 116.1(8) yes
C105 . C107 . H1071 . 107.3 no
C108 . C107 . H1071 . 107.8 no
C105 . C107 . H1072 . 108.6 no
C108 . C107 . H1072 . 107.5 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 113.1(9) yes
C107 . C108 . H1081 . 108.3 no
C109 . C108 . H1081 . 108.7 no
C107 . C108 . H1082 . 108.5 no
C109 . C108 . H1082 . 108.7 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . C110 . 111.9(9) yes
C108 . C109 . H1091 . 109.0 no
C110 . C109 . H1091 . 108.7 no
C108 . C109 . H1092 . 109.0 no
C110 . C109 . H1092 . 108.8 no
H1091 . C109 . H1092 . 109.5 no
C109 . C110 . H1101 . 109.7 no
C109 . C110 . H1102 . 109.4 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 109.3 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C104 . C111 . C112 . 113.0(9) yes
C104 . C111 . H1111 . 108.6 no
C112 . C111 . H1111 . 108.7 no
C104 . C111 . H1112 . 108.6 no
C112 . C111 . H1112 . 108.6 no
H1111 . C111 . H1112 . 109.5 no
C111 . C112 . C113 . 114.5(9) yes
C111 . C112 . H1121 . 108.2 no
C113 . C112 . H1121 . 108.4 no
C111 . C112 . H1122 . 108.3 no
C113 . C112 . H1122 . 108.0 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . C114 . 114.1(9) yes
C112 . C113 . H1131 . 108.1 no
C114 . C113 . H1131 . 108.7 no
C112 . C113 . H1132 . 108.5 no
C114 . C113 . H1132 . 108.0 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . H1141 . 109.4 no
C113 . C114 . H1142 . 109.2 no
H1141 . C114 . H1142 . 109.5 no
C113 . C114 . H1144 . 109.9 no
H1141 . C114 . H1144 . 109.5 no
H1142 . C114 . H1144 . 109.5 no
C1 . N1 . Pt1 . 116.1(11) yes
C1 . N1 . O1 . 120.7(8) yes
Pt1 . N1 . O1 . 123.1(13) yes
C101 . N2 . Pt1 . 116.1(11) yes
C101 . N2 . O2 . 122.0(9) yes
Pt1 . N2 . O2 . 121.7(13) yes
C102 . N3 . Pt1 . 117.9(11) yes
C102 . N3 . O3 . 122.3(8) yes
Pt1 . N3 . O3 . 117.5(13) yes
C2 . N4 . Pt1 . 113.1(11) yes
C2 . N4 . O4 . 122.2(9) yes
Pt1 . N4 . O4 . 124.6(13) yes
N2 . O2 . H2 . 107.8 no
N4 . O4 . H4 . 107.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O2 . H2 . N1 . 132 0.84 2.54 3.17(5) yes
O2 . H2 . O1 . 160 0.84 1.91 2.72(5) yes
O4 . H4 . N3 . 133 0.84 2.53 3.16(5) yes
O4 . H4 . O3 . 160 0.84 1.77 2.57(5) yes
C9 . H92 . O3 3_455 133 0.97 2.60 3.33(5) yes
C9 . H92 . O4 3_445 138 0.97 2.45 3.24(5) yes
C113 . H1131 . O2 3_575 151 0.97 2.16 3.04(5) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
4 1 -4 x .
1 4 -5 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_PtBQD_014GPa
_database_code_depnum_ccdc_archive 'CCDC 2093362'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_cell_length_a                   20.6020(17)
_cell_length_b                   4.84310(10)
_cell_length_c                   27.9031(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2784.1(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H28 N4 O4 Pt1 
# Dc =      1.62 Fooo =   1336.00 Mu =     50.79 M =    679.64
# Found Formula = C28 H42 N4 O4 Pt1 
# Dc =      1.66 FOOO =   1392.00 Mu =     50.80 M =    693.76

_chemical_formula_sum            'C28 H42 N4 O4 Pt1'
_chemical_formula_moiety         'C28 H42 N4 O4 Pt1'
_chemical_compound_source        .
_chemical_formula_weight         693.76


_cell_measurement_reflns_used    2750
_cell_measurement_theta_min      4
_cell_measurement_theta_max      23
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    5.080

# Sheldrick geometric approximatio 0.36 0.60 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.60
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         140000
_diffrn_reflns_number            8690
_diffrn_reflns_av_unetI/netI     0.099
_reflns_number_total             1963
_diffrn_reflns_av_R_equivalents  0.068
# Number of reflections without Friedels Law is 1963 
# Number of reflections with Friedels Law is 1045 
# Theoretical number of reflections is about 2009 


_diffrn_reflns_theta_min         3.527
_diffrn_reflns_theta_max         23.293
_diffrn_measured_fraction_theta_max 0.506

_diffrn_reflns_theta_full        17.470
_diffrn_measured_fraction_theta_full 0.523


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              -30
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      188.06

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.20
_refine_diff_density_max         1.62


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_restraints     161
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1309
_oxford_refine_ls_R_factor_ref   0.0603
_refine_ls_wR_factor_ref         0.0932
_refine_ls_goodness_of_fit_ref   1.1217
_refine_ls_shift/su_max          0.0020828
_refine_ls_shift/su_mean         0.0005022


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1309
_refine_ls_R_factor_all          0.0603
_refine_ls_wR_factor_all         0.0932

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1309
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_gt          0.0932

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.46(2) # for 577 Friedel pairs 
_oxford_Bijvoet_difference       0.455(15) # for 577 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.48(6) # for 918 Friedel pairs 
_refine_ls_abs_structure_Flack   0.455(15)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 577 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.53P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.3738 0.5187 0.6567 0.0592 1.0000 Uani . . . . . .
C1 C 0.2793(11) 0.153(5) 0.6898(8) 0.042(2) 1.0000 Uiso D U . . . .
C2 C 0.3349(11) 0.097(5) 0.7201(8) 0.042(2) 1.0000 Uiso D U . . . .
C3 C 0.3301(11) -0.100(5) 0.7581(7) 0.042(2) 1.0000 Uiso D U . . . .
C4 C 0.2734(12) -0.240(5) 0.7662(8) 0.042(2) 1.0000 Uiso D U . . . .
C5 C 0.2170(11) -0.189(4) 0.7355(7) 0.042(2) 1.0000 Uiso D U . . . .
C6 C 0.2195(11) 0.006(4) 0.6991(7) 0.042(2) 1.0000 Uiso D U . . . .
C7 C 0.1550(11) -0.337(4) 0.7430(7) 0.043(3) 1.0000 Uiso D U . . . .
C8 C 0.1108(15) -0.200(5) 0.7794(10) 0.044(3) 1.0000 Uiso D U . . . .
C9 C 0.0543(16) -0.375(5) 0.7926(10) 0.045(3) 1.0000 Uiso D U . . . .
C10 C 0.0064(16) -0.228(6) 0.8238(11) 0.046(3) 1.0000 Uiso D U . . . .
C11 C 0.2682(13) -0.439(6) 0.8071(8) 0.043(3) 1.0000 Uiso D U . . . .
C12 C 0.3291(14) -0.485(5) 0.8364(8) 0.044(3) 1.0000 Uiso D U . . . .
C13 C 0.3205(16) -0.677(6) 0.8788(8) 0.045(3) 1.0000 Uiso D U . . . .
C14 C 0.3846(19) -0.736(6) 0.9041(9) 0.045(3) 1.0000 Uiso D U . . . .
C101 C 0.4151(11) 0.936(5) 0.5931(8) 0.043(2) 1.0000 Uiso D U . . . .
C102 C 0.4717(11) 0.884(5) 0.6235(8) 0.043(2) 1.0000 Uiso D U . . . .
C103 C 0.5306(11) 1.031(5) 0.6125(8) 0.044(2) 1.0000 Uiso D U . . . .
C104 C 0.5336(10) 1.217(4) 0.5775(7) 0.044(2) 1.0000 Uiso D U . . . .
C105 C 0.4762(11) 1.275(5) 0.5484(8) 0.044(2) 1.0000 Uiso D U . . . .
C106 C 0.4207(11) 1.132(5) 0.5549(8) 0.044(2) 1.0000 Uiso D U . . . .
C107 C 0.4820(13) 1.478(5) 0.5075(8) 0.044(3) 1.0000 Uiso D U . . . .
C108 C 0.4194(14) 1.537(5) 0.4797(9) 0.045(3) 1.0000 Uiso D U . . . .
C109 C 0.4278(17) 1.754(5) 0.4403(9) 0.045(3) 1.0000 Uiso D U . . . .
C110 C 0.366(2) 1.798(6) 0.4121(10) 0.045(3) 1.0000 Uiso D U . . . .
C111 C 0.5967(11) 1.358(4) 0.5677(7) 0.045(3) 1.0000 Uiso D U . . . .
C112 C 0.6381(15) 1.201(5) 0.5319(10) 0.046(3) 1.0000 Uiso D U . . . .
C113 C 0.6988(15) 1.349(5) 0.5164(10) 0.047(3) 1.0000 Uiso D U . . . .
C114 C 0.7395(18) 1.190(6) 0.4799(10) 0.048(3) 1.0000 Uiso D U . . . .
N1 N 0.2880(13) 0.355(3) 0.6577(7) 0.041(2) 1.0000 Uiso D U . . . .
N2 N 0.3640(11) 0.787(4) 0.6037(7) 0.044(3) 1.0000 Uiso D U . . . .
N3 N 0.4621(12) 0.689(4) 0.6537(8) 0.043(3) 1.0000 Uiso D U . . . .
N4 N 0.3861(12) 0.255(4) 0.7105(7) 0.042(2) 1.0000 Uiso D U . . . .
O1 O 0.2413(15) 0.421(4) 0.6269(6) 0.041(3) 1.0000 Uiso D U . . . .
O2 O 0.3086(12) 0.813(4) 0.5799(7) 0.045(3) 1.0000 Uiso D U . . . .
O3 O 0.5094(14) 0.611(4) 0.6849(6) 0.043(3) 1.0000 Uiso D U . . . .
O4 O 0.4410(12) 0.232(4) 0.7346(7) 0.042(3) 1.0000 Uiso D U . . . .
H2 H 0.2804 0.7208 0.5947 0.0661 1.0000 Uiso R . . . . .
H4 H 0.4654 0.3618 0.7259 0.0631 1.0000 Uiso R . . . . .
H31 H 0.3659 -0.1328 0.7776 0.0507 1.0000 Uiso R . . . . .
H61 H 0.1828 0.0414 0.6807 0.0505 1.0000 Uiso R . . . . .
H71 H 0.1646 -0.5221 0.7540 0.0522 1.0000 Uiso R . . . . .
H72 H 0.1322 -0.3456 0.7126 0.0522 1.0000 Uiso R . . . . .
H81 H 0.1357 -0.1622 0.8082 0.0531 1.0000 Uiso R . . . . .
H82 H 0.0950 -0.0280 0.7661 0.0531 1.0000 Uiso R . . . . .
H91 H 0.0700 -0.5371 0.8095 0.0541 1.0000 Uiso R . . . . .
H92 H 0.0325 -0.4322 0.7634 0.0541 1.0000 Uiso R . . . . .
H101 H -0.0291 -0.3492 0.8311 0.0549 1.0000 Uiso R . . . . .
H102 H 0.0273 -0.1716 0.8529 0.0549 1.0000 Uiso R . . . . .
H103 H -0.0098 -0.0678 0.8073 0.0549 1.0000 Uiso R . . . . .
H111 H 0.2348 -0.3713 0.8286 0.0522 1.0000 Uiso R . . . . .
H112 H 0.2550 -0.6164 0.7941 0.0522 1.0000 Uiso R . . . . .
H121 H 0.3436 -0.3074 0.8483 0.0531 1.0000 Uiso R . . . . .
H122 H 0.3620 -0.5625 0.8155 0.0531 1.0000 Uiso R . . . . .
H131 H 0.2907 -0.5926 0.9014 0.0541 1.0000 Uiso R . . . . .
H132 H 0.3024 -0.8502 0.8675 0.0541 1.0000 Uiso R . . . . .
H141 H 0.3771 -0.8578 0.9306 0.0544 1.0000 Uiso R . . . . .
H142 H 0.4027 -0.5656 0.9156 0.0544 1.0000 Uiso R . . . . .
H143 H 0.4143 -0.8205 0.8821 0.0544 1.0000 Uiso R . . . . .
H1031 H 0.5677 0.9937 0.6304 0.0524 1.0000 Uiso R . . . . .
H1061 H 0.3858 1.1616 0.5344 0.0524 1.0000 Uiso R . . . . .
H1071 H 0.4975 1.6517 0.5206 0.0532 1.0000 Uiso R . . . . .
H1072 H 0.5137 1.4063 0.4850 0.0532 1.0000 Uiso R . . . . .
H1081 H 0.3869 1.6025 0.5022 0.0537 1.0000 Uiso R . . . . .
H1082 H 0.4047 1.3664 0.4651 0.0537 1.0000 Uiso R . . . . .
H1091 H 0.4405 1.9279 0.4549 0.0541 1.0000 Uiso R . . . . .
H1092 H 0.4615 1.6934 0.4185 0.0541 1.0000 Uiso R . . . . .
H1101 H 0.3729 1.9349 0.3878 0.0544 1.0000 Uiso R . . . . .
H1102 H 0.3320 1.8597 0.4333 0.0544 1.0000 Uiso R . . . . .
H1103 H 0.3529 1.6275 0.3973 0.0544 1.0000 Uiso R . . . . .
H1111 H 0.6205 1.3742 0.5975 0.0540 1.0000 Uiso R . . . . .
H1112 H 0.5879 1.5403 0.5550 0.0540 1.0000 Uiso R . . . . .
H1121 H 0.6508 1.0268 0.5465 0.0553 1.0000 Uiso R . . . . .
H1122 H 0.6120 1.1645 0.5037 0.0553 1.0000 Uiso R . . . . .
H1131 H 0.7253 1.3837 0.5445 0.0564 1.0000 Uiso R . . . . .
H1132 H 0.6863 1.5236 0.5021 0.0564 1.0000 Uiso R . . . . .
H1141 H 0.7771 1.2966 0.4716 0.0573 1.0000 Uiso R . . . . .
H1142 H 0.7528 1.0175 0.4937 0.0573 1.0000 Uiso R . . . . .
H1143 H 0.7141 1.1560 0.4517 0.0573 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0794(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 . 1.94(2) yes
Pt1 . N2 . 1.981(15) yes
Pt1 . N3 . 2.00(2) yes
Pt1 . N4 . 1.987(14) yes
C1 . C2 . 1.451(9) yes
C1 . C6 . 1.447(9) yes
C1 . N1 . 1.337(9) yes
C2 . C3 . 1.429(9) yes
C2 . N4 . 1.328(9) yes
C3 . C4 . 1.371(9) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.465(9) yes
C4 . C11 . 1.498(9) yes
C5 . C6 . 1.387(9) yes
C5 . C7 . 1.480(9) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.515(9) yes
C7 . H71 . 0.970 no
C7 . H72 . 0.970 no
C8 . C9 . 1.486(9) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.970 no
C9 . C10 . 1.498(9) yes
C9 . H91 . 0.970 no
C9 . H92 . 0.970 no
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C11 . C12 . 1.513(9) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.970 no
C12 . C13 . 1.515(9) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.970 no
C13 . C14 . 1.525(9) yes
C13 . H131 . 0.970 no
C13 . H132 . 0.970 no
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.960 no
C101 . C102 . 1.463(9) yes
C101 . C106 . 1.432(9) yes
C101 . N2 . 1.310(9) yes
C102 . C103 . 1.440(9) yes
C102 . N3 . 1.280(9) yes
C103 . C104 . 1.330(9) yes
C103 . H1031 . 0.930 no
C104 . C105 . 1.462(9) yes
C104 . C111 . 1.493(9) yes
C105 . C106 . 1.347(9) yes
C105 . C107 . 1.513(9) yes
C106 . H1061 . 0.930 no
C107 . C108 . 1.530(9) yes
C107 . H1071 . 0.970 no
C107 . H1072 . 0.970 no
C108 . C109 . 1.532(9) yes
C108 . H1081 . 0.970 no
C108 . H1082 . 0.970 no
C109 . C110 . 1.517(9) yes
C109 . H1091 . 0.970 no
C109 . H1092 . 0.970 no
C110 . H1101 . 0.960 no
C110 . H1102 . 0.960 no
C110 . H1103 . 0.960 no
C111 . C112 . 1.518(9) yes
C111 . H1111 . 0.970 no
C111 . H1112 . 0.970 no
C112 . C113 . 1.507(9) yes
C112 . H1121 . 0.970 no
C112 . H1122 . 0.970 no
C113 . C114 . 1.526(9) yes
C113 . H1131 . 0.970 no
C113 . H1132 . 0.970 no
C114 . H1141 . 0.960 no
C114 . H1142 . 0.960 no
C114 . H1143 . 0.960 no
N1 . O1 . 1.329(9) yes
N2 . O2 . 1.326(9) yes
N3 . O3 . 1.361(9) yes
N4 . O4 . 1.321(9) yes
O2 . H2 . 0.840 no
O4 . H4 . 0.840 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Pt1 . N2 . 100.7(8) yes
N1 . Pt1 . N3 . 178.3(9) yes
N2 . Pt1 . N3 . 77.9(7) yes
N1 . Pt1 . N4 . 80.9(7) yes
N2 . Pt1 . N4 . 178.3(10) yes
N3 . Pt1 . N4 . 100.5(8) yes
C2 . C1 . C6 . 118.5(6) yes
C2 . C1 . N1 . 114.9(7) yes
C6 . C1 . N1 . 126.5(7) yes
C1 . C2 . C3 . 120.1(6) yes
C1 . C2 . N4 . 113.7(6) yes
C3 . C2 . N4 . 126.0(6) yes
C2 . C3 . C4 . 120.9(6) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.6(6) yes
C3 . C4 . C11 . 120.5(6) yes
C5 . C4 . C11 . 119.8(6) yes
C4 . C5 . C6 . 121.0(6) yes
C4 . C5 . C7 . 121.3(7) yes
C6 . C5 . C7 . 117.6(7) yes
C1 . C6 . C5 . 119.9(6) yes
C1 . C6 . H61 . 120.1 no
C5 . C6 . H61 . 120.1 no
C5 . C7 . C8 . 113.8(9) yes
C5 . C7 . H71 . 108.4 no
C8 . C7 . H71 . 108.4 no
C5 . C7 . H72 . 108.4 no
C8 . C7 . H72 . 108.4 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 112.8(8) yes
C7 . C8 . H81 . 108.6 no
C9 . C8 . H81 . 108.5 no
C7 . C8 . H82 . 108.6 no
C9 . C8 . H82 . 108.7 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 112.8(9) yes
C8 . C9 . H91 . 108.7 no
C10 . C9 . H91 . 108.8 no
C8 . C9 . H92 . 108.5 no
C10 . C9 . H92 . 108.5 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C4 . C11 . C12 . 116.5(7) yes
C4 . C11 . H111 . 107.7 no
C12 . C11 . H111 . 107.7 no
C4 . C11 . H112 . 107.7 no
C12 . C11 . H112 . 107.7 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 114.5(8) yes
C11 . C12 . H121 . 108.2 no
C13 . C12 . H121 . 108.2 no
C11 . C12 . H122 . 108.2 no
C13 . C12 . H122 . 108.2 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 112.0(9) yes
C12 . C13 . H131 . 108.9 no
C14 . C13 . H131 . 108.9 no
C12 . C13 . H132 . 108.8 no
C14 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . H141 . 109.5 no
C13 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C102 . C101 . C106 . 118.7(6) yes
C102 . C101 . N2 . 114.5(6) yes
C106 . C101 . N2 . 126.7(6) yes
C101 . C102 . C103 . 117.6(6) yes
C101 . C102 . N3 . 112.7(7) yes
C103 . C102 . N3 . 129.3(7) yes
C102 . C103 . C104 . 121.9(6) yes
C102 . C103 . H1031 . 119.0 no
C104 . C103 . H1031 . 119.0 no
C103 . C104 . C105 . 120.0(6) yes
C103 . C104 . C111 . 119.0(7) yes
C105 . C104 . C111 . 121.0(7) yes
C104 . C105 . C106 . 120.9(6) yes
C104 . C105 . C107 . 118.7(7) yes
C106 . C105 . C107 . 120.1(7) yes
C101 . C106 . C105 . 120.6(6) yes
C101 . C106 . H1061 . 119.7 no
C105 . C106 . H1061 . 119.7 no
C105 . C107 . C108 . 115.9(7) yes
C105 . C107 . H1071 . 107.8 no
C108 . C107 . H1071 . 107.9 no
C105 . C107 . H1072 . 107.9 no
C108 . C107 . H1072 . 107.8 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 113.4(8) yes
C107 . C108 . H1081 . 108.4 no
C109 . C108 . H1081 . 108.4 no
C107 . C108 . H1082 . 108.5 no
C109 . C108 . H1082 . 108.6 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . C110 . 112.0(9) yes
C108 . C109 . H1091 . 108.9 no
C110 . C109 . H1091 . 108.9 no
C108 . C109 . H1092 . 108.7 no
C110 . C109 . H1092 . 108.7 no
H1091 . C109 . H1092 . 109.5 no
C109 . C110 . H1101 . 109.5 no
C109 . C110 . H1102 . 109.4 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 109.6 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C104 . C111 . C112 . 112.4(9) yes
C104 . C111 . H1111 . 108.7 no
C112 . C111 . H1111 . 108.7 no
C104 . C111 . H1112 . 108.8 no
C112 . C111 . H1112 . 108.8 no
H1111 . C111 . H1112 . 109.5 no
C111 . C112 . C113 . 114.6(8) yes
C111 . C112 . H1121 . 108.2 no
C113 . C112 . H1121 . 108.1 no
C111 . C112 . H1122 . 108.1 no
C113 . C112 . H1122 . 108.3 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . C114 . 114.0(9) yes
C112 . C113 . H1131 . 108.5 no
C114 . C113 . H1131 . 108.5 no
C112 . C113 . H1132 . 108.2 no
C114 . C113 . H1132 . 108.1 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . H1141 . 109.5 no
C113 . C114 . H1142 . 109.2 no
H1141 . C114 . H1142 . 109.5 no
C113 . C114 . H1143 . 109.7 no
H1141 . C114 . H1143 . 109.5 no
H1142 . C114 . H1143 . 109.5 no
C1 . N1 . Pt1 . 115.5(9) yes
C1 . N1 . O1 . 120.8(8) yes
Pt1 . N1 . O1 . 123.5(12) yes
C101 . N2 . Pt1 . 116.6(10) yes
C101 . N2 . O2 . 121.9(8) yes
Pt1 . N2 . O2 . 121.5(11) yes
C102 . N3 . Pt1 . 118.2(9) yes
C102 . N3 . O3 . 121.0(8) yes
Pt1 . N3 . O3 . 120.6(11) yes
C2 . N4 . Pt1 . 114.9(10) yes
C2 . N4 . O4 . 121.9(8) yes
Pt1 . N4 . O4 . 123.2(11) yes
N2 . O2 . H2 . 107.4 no
N4 . O4 . H4 . 107.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O2 . H2 . N1 . 133 0.84 2.50 3.13(4) yes
O2 . H2 . O1 . 159 0.84 1.89 2.69(4) yes
O4 . H4 . N3 . 132 0.84 2.57 3.19(4) yes
O4 . H4 . O3 . 160 0.84 1.90 2.70(4) yes
C9 . H92 . O4 3_445 141 0.97 2.51 3.33(4) yes
C113 . H1131 . O2 3_575 145 0.97 2.47 3.31(4) yes


# looking for ARCHIVE-HKL.CIF 

