# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_JB4092
_database_code_depnum_ccdc_archive 'CCDC 1507269'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
'(ditertbutyl-NNC)platinum(II)rhodamine actilyde complex'
_chemical_formula_moiety         'C50 H45 N3 O3 Pt'
_chemical_formula_sum            'C50 H45 N3 O3 Pt'
_chemical_formula_weight         930.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


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

_cell_length_a                   9.0585(14)
_cell_length_b                   15.851(3)
_cell_length_c                   16.470(3)
_cell_angle_alpha                100.971(5)
_cell_angle_beta                 101.370(5)
_cell_angle_gamma                104.503(5)
_cell_volume                     2171.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             936
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_T_max  0.503

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.500 0.000 200 22 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0534
_diffrn_reflns_av_uneti/neti     0.0510
_diffrn_reflns_number            50344
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             9875
_reflns_number_gt                8137
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+10.9687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9875
_refine_ls_number_parameters     499
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.848
_refine_diff_density_min         -3.066
_refine_diff_density_rms         0.174

#...............................................................................
# .RES SHELXL file: JB4092.res
# .HKL SHELXL file: JB4092.hkl
# .FAB SHELXL file: JB4092.hkl
#...............................................................................



# ............... End of .RES file .............................................



# ............... End of .HKL file .............................................



# ............... End of .FAB file ..........................................#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.24738(3) 0.54191(2) 0.44235(2) 0.02429(9) Uani 1 1 d . . . . .
N1 N 0.2492(5) 0.4582(3) 0.5181(3) 0.0219(10) Uani 1 1 d . . . . .
N2 N 0.1616(6) 0.6025(3) 0.5416(3) 0.0243(10) Uani 1 1 d . . . . .
C1 C 0.3416(7) 0.4593(4) 0.3777(4) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.3949(7) 0.4611(4) 0.3036(4) 0.0305(13) Uani 1 1 d . . . . .
H2 H 0.3845 0.5068 0.2749 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4623(8) 0.3973(4) 0.2718(4) 0.0341(14) Uani 1 1 d . . . . .
H3 H 0.4980 0.4002 0.2216 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4794(8) 0.3294(4) 0.3110(4) 0.0338(14) Uani 1 1 d . . . . .
H4 H 0.5270 0.2866 0.2882 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4264(8) 0.3243(4) 0.3836(4) 0.0318(14) Uani 1 1 d . . . . .
H5 H 0.4381 0.2778 0.4109 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3565(7) 0.3866(4) 0.4168(4) 0.0249(12) Uani 1 1 d . . . . .
C7 C 0.3008(7) 0.3863(4) 0.4938(4) 0.0258(12) Uani 1 1 d . . . . .
C8 C 0.2963(8) 0.3242(4) 0.5435(4) 0.0335(14) Uani 1 1 d . . . . .
H8 H 0.3354 0.2746 0.5291 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2337(8) 0.3353(5) 0.6154(5) 0.0372(15) Uani 1 1 d . . . . .
C10 C 0.1842(7) 0.4101(4) 0.6372(4) 0.0292(13) Uani 1 1 d . . . . .
H10 H 0.1440 0.4193 0.6862 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1933(7) 0.4720(4) 0.5872(4) 0.0244(12) Uani 1 1 d . . . . .
C12 C 0.1529(7) 0.5574(4) 0.6044(4) 0.0266(12) Uani 1 1 d . . . . .
C13 C 0.1205(7) 0.5922(5) 0.6790(4) 0.0309(13) Uani 1 1 d . . . . .
H13 H 0.1128 0.5580 0.7203 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0987(8) 0.6773(5) 0.6954(4) 0.0344(14) Uani 1 1 d . . . . .
C15 C 0.1023(9) 0.7213(5) 0.6297(5) 0.0380(15) Uani 1 1 d . . . . .
H15 H 0.0831 0.7782 0.6365 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1336(8) 0.6829(4) 0.5550(4) 0.0317(14) Uani 1 1 d . . . . .
H16 H 0.1355 0.7144 0.5114 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2218(10) 0.2636(6) 0.6682(6) 0.0479(19) Uani 1 1 d . . . . .
C18 C 0.077(3) 0.1834(15) 0.6128(14) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H18A H 0.0983 0.1596 0.5582 0.111 Uiso 0.557(11) 1 calc R U P A 1
H18B H -0.0163 0.2041 0.6019 0.111 Uiso 0.557(11) 1 calc R U P A 1
H18C H 0.0589 0.1359 0.6432 0.111 Uiso 0.557(11) 1 calc R U P A 1
C19 C 0.372(3) 0.2472(15) 0.6950(14) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H19A H 0.4044 0.2224 0.6444 0.111 Uiso 0.557(11) 1 calc R U P A 1
H19B H 0.3624 0.2042 0.7306 0.111 Uiso 0.557(11) 1 calc R U P A 1
H19C H 0.4523 0.3039 0.7279 0.111 Uiso 0.557(11) 1 calc R U P A 1
C20 C 0.174(3) 0.2972(13) 0.7537(12) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H20A H 0.1709 0.2520 0.7870 0.111 Uiso 0.557(11) 1 calc R U P A 1
H20B H 0.0700 0.3063 0.7393 0.111 Uiso 0.557(11) 1 calc R U P A 1
H20C H 0.2523 0.3542 0.7876 0.111 Uiso 0.557(11) 1 calc R U P A 1
C18B C 0.332(3) 0.3194(17) 0.7597(16) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H18D H 0.2977 0.3720 0.7796 0.111 Uiso 0.443(11) 1 calc R U P A 2
H18E H 0.4412 0.3396 0.7561 0.111 Uiso 0.443(11) 1 calc R U P A 2
H18F H 0.3246 0.2814 0.8001 0.111 Uiso 0.443(11) 1 calc R U P A 2
C19B C 0.061(3) 0.2088(19) 0.6510(18) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H19D H 0.0060 0.2398 0.6862 0.111 Uiso 0.443(11) 1 calc R U P A 2
H19E H 0.0597 0.1511 0.6647 0.111 Uiso 0.443(11) 1 calc R U P A 2
H19F H 0.0091 0.1980 0.5904 0.111 Uiso 0.443(11) 1 calc R U P A 2
C20B C 0.314(3) 0.1915(18) 0.6387(18) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H20D H 0.3136 0.1510 0.6769 0.111 Uiso 0.443(11) 1 calc R U P A 2
H20E H 0.4229 0.2239 0.6416 0.111 Uiso 0.443(11) 1 calc R U P A 2
H20F H 0.2601 0.1562 0.5798 0.111 Uiso 0.443(11) 1 calc R U P A 2
C21 C 0.0848(9) 0.7231(6) 0.7830(5) 0.0460(19) Uani 1 1 d . . . . .
C22 C 0.0285(14) 0.6548(8) 0.8323(6) 0.071(3) Uani 1 1 d . . . . .
H22A H -0.0716 0.6109 0.7977 0.107 Uiso 1 1 calc R U . . .
H22B H 0.0132 0.6858 0.8860 0.107 Uiso 1 1 calc R U . . .
H22C H 0.1077 0.6235 0.8449 0.107 Uiso 1 1 calc R U . . .
C23 C 0.2506(10) 0.7849(8) 0.8329(6) 0.077(4) Uani 1 1 d . . . . .
H23A H 0.2487 0.8127 0.8910 0.116 Uiso 1 1 calc R U . . .
H23B H 0.2840 0.8321 0.8038 0.116 Uiso 1 1 calc R U . . .
H23C H 0.3250 0.7494 0.8358 0.116 Uiso 1 1 calc R U . . .
C24 C -0.0297(11) 0.7784(7) 0.7746(6) 0.063(3) Uani 1 1 d . . . . .
H24A H -0.1340 0.7392 0.7403 0.094 Uiso 1 1 calc R U . . .
H24B H 0.0082 0.8257 0.7465 0.094 Uiso 1 1 calc R U . . .
H24C H -0.0372 0.8059 0.8316 0.094 Uiso 1 1 calc R U . . .
C31 C 0.2408(7) 0.6256(4) 0.3617(4) 0.0283(10) Uani 1 1 d D . . . .
C32 C 0.2382(7) 0.6651(4) 0.3172(4) 0.0283(10) Uani 1 1 d D . . . .
C33 C 0.2389(9) 0.7222(5) 0.2538(4) 0.0370(16) Uani 1 1 d . . . . .
C34 C 0.2128(13) 0.6806(5) 0.1662(5) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.1937 0.6174 0.1480 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2148(18) 0.7315(6) 0.1073(5) 0.086(4) Uani 1 1 d . . . . .
H35 H 0.1945 0.7029 0.0483 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2465(14) 0.8246(6) 0.1330(5) 0.063(3) Uani 1 1 d . . . . .
O37 O 0.2499(13) 0.8694(4) 0.0698(4) 0.099(3) Uani 1 1 d . . . . .
C38 C 0.2736(14) 0.9609(5) 0.0913(5) 0.064(3) Uani 1 1 d . . . . .
C39 C 0.268(2) 1.0002(7) 0.0245(6) 0.121(7) Uani 1 1 d . . . . .
H39 H 0.2477 0.9641 -0.0320 0.145 Uiso 1 1 calc R U . . .
C40 C 0.292(2) 1.0926(7) 0.0378(6) 0.098(5) Uani 1 1 d . . . . .
C41 C 0.3189(10) 1.1421(5) 0.1214(5) 0.0429(17) Uani 1 1 d . . . . .
H41 H 0.3318 1.2049 0.1329 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3273(9) 1.1010(5) 0.1868(4) 0.0376(15) Uani 1 1 d . . . . .
H42 H 0.3490 1.1367 0.2435 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3058(9) 1.0099(4) 0.1746(4) 0.0363(15) Uani 1 1 d . . . . .
C44 C 0.3059(13) 0.9676(5) 0.2475(5) 0.057(2) Uani 1 1 d . . . . .
C45 C 0.2763(10) 0.8666(5) 0.2181(4) 0.0418(18) Uani 1 1 d . . . . .
C46 C 0.2728(9) 0.8135(4) 0.2769(4) 0.0368(16) Uani 1 1 d . . . . .
H46 H 0.2953 0.8426 0.3358 0.044 Uiso 1 1 calc R U . . .
N47 N 0.3345(16) 1.1387(7) -0.0263(7) 0.054(3) Uani 0.639(9) 1 d D . P B 1
C48 C 0.317(2) 1.0867(11) -0.1125(9) 0.064(4) Uani 0.639(9) 1 d . . P B 1
H48A H 0.3668 1.0380 -0.1087 0.077 Uiso 0.639(9) 1 calc R U P B 1
H48B H 0.3745 1.1264 -0.1431 0.077 Uiso 0.639(9) 1 calc R U P B 1
C49 C 0.149(3) 1.046(2) -0.163(2) 0.080(8) Uani 0.639(9) 1 d . . P B 1
H49A H 0.0893 1.0122 -0.1298 0.120 Uiso 0.639(9) 1 calc R U P B 1
H49B H 0.1441 1.0052 -0.2168 0.120 Uiso 0.639(9) 1 calc R U P B 1
H49C H 0.1045 1.0939 -0.1749 0.120 Uiso 0.639(9) 1 calc R U P B 1
C50 C 0.344(3) 1.2314(13) -0.0172(16) 0.108(6) Uani 0.639(9) 1 d D . P B 1
C51 C 0.188(3) 1.2472(15) -0.0171(13) 0.108(6) Uani 0.639(9) 1 d D . P B 1
H51A H 0.1177 1.2224 -0.0748 0.161 Uiso 0.639(9) 1 calc R U P B 1
H51B H 0.2035 1.3120 0.0007 0.161 Uiso 0.639(9) 1 calc R U P B 1
H51C H 0.1420 1.2175 0.0229 0.161 Uiso 0.639(9) 1 calc R U P B 1
N47B N 0.195(3) 1.1263(12) -0.0274(12) 0.054(3) Uani 0.361(9) 1 d D . P B 2
C48B C 0.119(4) 1.077(2) -0.1122(17) 0.064(4) Uani 0.361(9) 1 d . . P B 2
H48C H 0.0648 1.1143 -0.1412 0.077 Uiso 0.361(9) 1 calc R U P B 2
H48D H 0.0372 1.0229 -0.1113 0.077 Uiso 0.361(9) 1 calc R U P B 2
C49B C 0.225(6) 1.048(5) -0.165(4) 0.080(8) Uani 0.361(9) 1 d . . P B 2
H49D H 0.2925 1.1003 -0.1759 0.120 Uiso 0.361(9) 1 calc R U P B 2
H49E H 0.1596 1.0056 -0.2189 0.120 Uiso 0.361(9) 1 calc R U P B 2
H49F H 0.2900 1.0177 -0.1329 0.120 Uiso 0.361(9) 1 calc R U P B 2
C50B C 0.255(6) 1.2235(16) -0.015(3) 0.108(6) Uani 0.361(9) 1 d D . P B 2
C51B C 0.418(5) 1.285(2) 0.004(2) 0.108(6) Uani 0.361(9) 1 d D . P B 2
H51D H 0.4873 1.2697 0.0488 0.161 Uiso 0.361(9) 1 calc R U P B 2
H51E H 0.4178 1.3471 0.0233 0.161 Uiso 0.361(9) 1 calc R U P B 2
H51F H 0.4555 1.2777 -0.0480 0.161 Uiso 0.361(9) 1 calc R U P B 2
C52 C 0.4319(13) 1.0118(6) 0.3243(6) 0.0710(12) Uani 1 1 d D . . . .
C53 C 0.5980(12) 1.0183(6) 0.3309(6) 0.0710(12) Uani 1 1 d D . . . .
H53 H 0.6264 0.9908 0.2822 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7131(13) 1.0620(6) 0.4040(6) 0.0710(12) Uani 1 1 d D . . . .
H54 H 0.8204 1.0636 0.4102 0.085 Uiso 1 1 calc R U . . .
C55 C 0.6568(13) 1.1058(6) 0.4715(6) 0.0710(12) Uani 1 1 d D . . . .
H55 H 0.7342 1.1386 0.5234 0.085 Uiso 1 1 calc R U . . .
C56 C 0.5051(13) 1.1056(6) 0.4696(6) 0.0710(12) Uani 1 1 d D . . . .
H56 H 0.4755 1.1357 0.5165 0.085 Uiso 1 1 calc R U . . .
C57 C 0.3991(14) 1.0569(6) 0.3919(6) 0.0710(12) Uani 1 1 d D . . . .
C58 C 0.2287(13) 1.0351(7) 0.3646(5) 0.061(2) Uani 1 1 d . . . . .
O59 O 0.1659(8) 0.9845(5) 0.2858(4) 0.0664(17) Uani 1 1 d . . . . .
O60 O 0.1440(14) 1.0669(7) 0.4080(6) 0.118(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 N1 1.987(5) . ?
Pt1 C1 1.990(6) . ?
Pt1 C31 2.051(7) . ?
Pt1 N2 2.116(5) . ?
N1 C11 1.337(8) . ?
N1 C7 1.358(8) . ?
N2 C16 1.346(8) . ?
N2 C12 1.368(8) . ?
C1 C2 1.402(9) . ?
C1 C6 1.444(8) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(9) . ?
C7 C8 1.394(8) . ?
C8 C9 1.411(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(10) . ?
C9 C17 1.553(9) . ?
C10 C11 1.394(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.479(9) . ?
C12 C13 1.367(9) . ?
C13 C14 1.397(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(10) . ?
C14 C21 1.532(9) . ?
C15 C16 1.380(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19B 1.43(3) . ?
C17 C19 1.45(2) . ?
C17 C18 1.55(3) . ?
C17 C18B 1.58(3) . ?
C17 C20 1.59(2) . ?
C17 C20B 1.63(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C24 1.519(12) . ?
C21 C22 1.520(13) . ?
C21 C23 1.537(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.051(9) . ?
C32 C33 1.507(9) . ?
C33 C46 1.362(9) . ?
C33 C34 1.414(9) . ?
C34 C35 1.375(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(11) . ?
C35 H35 0.9500 . ?
C36 O37 1.368(9) . ?
C36 C45 1.373(10) . ?
O37 C38 1.376(10) . ?
C38 C39 1.363(12) . ?
C38 C43 1.377(10) . ?
C39 C40 1.393(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(12) . ?
C40 N47 1.453(14) . ?
C40 N47B 1.51(2) . ?
C41 C42 1.361(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.482(10) . ?
C44 C52 1.444(13) . ?
C44 C45 1.519(10) . ?
C44 O59 1.580(12) . ?
C45 C46 1.399(9) . ?
C46 H46 0.9500 . ?
N47 C50 1.427(16) . ?
N47 C48 1.457(18) . ?
C48 C49 1.49(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.489(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N47B C48B 1.40(3) . ?
N47B C50B 1.458(19) . ?
C48B C49B 1.51(6) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B C51B 1.48(2) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 C57 1.332(12) . ?
C52 C53 1.463(13) . ?
C53 C54 1.358(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.444(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.450(15) . ?
C58 O60 1.276(13) . ?
C58 O59 1.317(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C1 82.0(2) . . ?
N1 Pt1 C31 178.5(2) . . ?
C1 Pt1 C31 97.4(2) . . ?
N1 Pt1 N2 78.2(2) . . ?
C1 Pt1 N2 160.0(2) . . ?
C31 Pt1 N2 102.4(2) . . ?
C11 N1 C7 123.2(5) . . ?
C11 N1 Pt1 119.5(4) . . ?
C7 N1 Pt1 117.2(4) . . ?
C16 N2 C12 117.5(5) . . ?
C16 N2 Pt1 128.4(4) . . ?
C12 N2 Pt1 113.6(4) . . ?
C2 C1 C6 116.8(6) . . ?
C2 C1 Pt1 131.1(5) . . ?
C6 C1 Pt1 112.0(4) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 C7 123.3(5) . . ?
C1 C6 C7 115.8(5) . . ?
N1 C7 C8 118.5(6) . . ?
N1 C7 C6 112.7(5) . . ?
C8 C7 C6 128.8(6) . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 C17 121.4(7) . . ?
C8 C9 C17 119.7(7) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 119.7(6) . . ?
N1 C11 C12 113.8(5) . . ?
C10 C11 C12 126.4(6) . . ?
C13 C12 N2 122.1(6) . . ?
C13 C12 C11 123.3(6) . . ?
N2 C12 C11 114.4(5) . . ?
C12 C13 C14 120.9(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.3(6) . . ?
C13 C14 C21 121.8(7) . . ?
C15 C14 C21 121.7(7) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N2 C16 C15 122.5(6) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C19B C17 C9 110.7(11) . . ?
C19 C17 C9 111.5(8) . . ?
C19 C17 C18 118.8(14) . . ?
C9 C17 C18 104.5(8) . . ?
C19B C17 C18B 125.6(15) . . ?
C9 C17 C18B 102.8(9) . . ?
C19 C17 C20 106.0(12) . . ?
C9 C17 C20 110.8(8) . . ?
C18 C17 C20 105.1(12) . . ?
C19B C17 C20B 103.6(16) . . ?
C9 C17 C20B 111.4(9) . . ?
C18B C17 C20B 102.4(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C24 C21 C22 108.0(7) . . ?
C24 C21 C14 111.5(7) . . ?
C22 C21 C14 111.6(7) . . ?
C24 C21 C23 109.8(8) . . ?
C22 C21 C23 109.2(8) . . ?
C14 C21 C23 106.7(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 Pt1 176.2(6) . . ?
C31 C32 C33 178.5(7) . . ?
C46 C33 C34 117.5(6) . . ?
C46 C33 C32 123.4(6) . . ?
C34 C33 C32 119.0(6) . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
O37 C36 C45 123.7(7) . . ?
O37 C36 C35 116.3(7) . . ?
C45 C36 C35 120.0(7) . . ?
C36 O37 C38 118.5(6) . . ?
O37 C38 C39 115.3(8) . . ?
O37 C38 C43 122.5(7) . . ?
C39 C38 C43 122.2(7) . . ?
C38 C39 C40 120.9(9) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 117.2(8) . . ?
C41 C40 N47 119.5(9) . . ?
C39 C40 N47 120.6(10) . . ?
C41 C40 N47B 113.2(11) . . ?
C39 C40 N47B 118.7(13) . . ?
C42 C41 C40 120.3(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C38 C43 C42 116.3(6) . . ?
C38 C43 C44 122.7(7) . . ?
C42 C43 C44 120.8(6) . . ?
C52 C44 C43 117.0(8) . . ?
C52 C44 C45 114.5(8) . . ?
C43 C44 C45 111.2(6) . . ?
C52 C44 O59 97.3(7) . . ?
C43 C44 O59 107.0(7) . . ?
C45 C44 O59 108.3(7) . . ?
C36 C45 C46 118.2(6) . . ?
C36 C45 C44 121.1(6) . . ?
C46 C45 C44 120.6(6) . . ?
C33 C46 C45 123.3(6) . . ?
C33 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C50 N47 C40 121.0(13) . . ?
C50 N47 C48 116.1(13) . . ?
C40 N47 C48 119.8(10) . . ?
N47 C48 C49 113.0(17) . . ?
N47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N47 C50 C51 112(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48B N47B C50B 115(2) . . ?
C48B N47B C40 124.5(18) . . ?
C50B N47B C40 112(2) . . ?
N47B C48B C49B 116(3) . . ?
N47B C48B H48C 108.4 . . ?
C49B C48B H48C 108.4 . . ?
N47B C48B H48D 108.4 . . ?
C49B C48B H48D 108.4 . . ?
H48C C48B H48D 107.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N47B C50B C51B 132(4) . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C57 C52 C44 118.6(10) . . ?
C57 C52 C53 116.7(10) . . ?
C44 C52 C53 124.5(9) . . ?
C54 C53 C52 122.5(10) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 113.5(11) . . ?
C53 C54 H54 123.2 . . ?
C55 C54 H54 123.2 . . ?
C56 C55 C54 127.6(10) . . ?
C56 C55 H55 116.2 . . ?
C54 C55 H55 116.2 . . ?
C55 C56 C57 112.9(10) . . ?
C55 C56 H56 123.5 . . ?
C57 C56 H56 123.5 . . ?
C52 C57 C56 126.7(11) . . ?
C52 C57 C58 102.2(8) . . ?
C56 C57 C58 131.0(10) . . ?
O60 C58 O59 120.8(11) . . ?
O60 C58 C57 124.8(10) . . ?
O59 C58 C57 114.1(8) . . ?
C58 O59 C44 107.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(9) . . . . ?
Pt1 C1 C2 C3 177.5(5) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 -1.8(9) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C2 C1 C6 C5 2.6(8) . . . . ?
Pt1 C1 C6 C5 -176.9(5) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
Pt1 C1 C6 C7 0.3(6) . . . . ?
C11 N1 C7 C8 -0.5(9) . . . . ?
Pt1 N1 C7 C8 -177.0(4) . . . . ?
C11 N1 C7 C6 -179.8(5) . . . . ?
Pt1 N1 C7 C6 3.7(6) . . . . ?
C5 C6 C7 N1 174.6(5) . . . . ?
C1 C6 C7 N1 -2.6(7) . . . . ?
C5 C6 C7 C8 -4.6(10) . . . . ?
C1 C6 C7 C8 178.2(6) . . . . ?
N1 C7 C8 C9 2.3(9) . . . . ?
C6 C7 C8 C9 -178.5(6) . . . . ?
C7 C8 C9 C10 -2.8(10) . . . . ?
C7 C8 C9 C17 177.2(6) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C17 C9 C10 C11 -178.5(6) . . . . ?
C7 N1 C11 C10 -0.9(9) . . . . ?
Pt1 N1 C11 C10 175.6(4) . . . . ?
C7 N1 C11 C12 176.5(5) . . . . ?
Pt1 N1 C11 C12 -7.1(7) . . . . ?
C9 C10 C11 N1 0.3(9) . . . . ?
C9 C10 C11 C12 -176.6(6) . . . . ?
C16 N2 C12 C13 -1.3(9) . . . . ?
Pt1 N2 C12 C13 171.2(5) . . . . ?
C16 N2 C12 C11 -176.9(5) . . . . ?
Pt1 N2 C12 C11 -4.5(6) . . . . ?
N1 C11 C12 C13 -168.2(6) . . . . ?
C10 C11 C12 C13 9.0(10) . . . . ?
N1 C11 C12 N2 7.4(7) . . . . ?
C10 C11 C12 N2 -175.5(6) . . . . ?
N2 C12 C13 C14 -1.7(10) . . . . ?
C11 C12 C13 C14 173.5(6) . . . . ?
C12 C13 C14 C15 3.7(9) . . . . ?
C12 C13 C14 C21 -171.5(6) . . . . ?
C13 C14 C15 C16 -3.0(10) . . . . ?
C21 C14 C15 C16 172.3(7) . . . . ?
C12 N2 C16 C15 2.1(10) . . . . ?
Pt1 N2 C16 C15 -169.1(5) . . . . ?
C14 C15 C16 N2 0.1(11) . . . . ?
C10 C9 C17 C19B 74.6(16) . . . . ?
C8 C9 C17 C19B -105.4(15) . . . . ?
C10 C9 C17 C19 -126.8(13) . . . . ?
C8 C9 C17 C19 53.2(14) . . . . ?
C10 C9 C17 C18 103.7(12) . . . . ?
C8 C9 C17 C18 -76.3(12) . . . . ?
C10 C9 C17 C18B -61.7(13) . . . . ?
C8 C9 C17 C18B 118.3(12) . . . . ?
C10 C9 C17 C20 -9.0(13) . . . . ?
C8 C9 C17 C20 171.0(10) . . . . ?
C10 C9 C17 C20B -170.7(13) . . . . ?
C8 C9 C17 C20B 9.3(15) . . . . ?
C13 C14 C21 C24 -145.1(8) . . . . ?
C15 C14 C21 C24 39.9(10) . . . . ?
C13 C14 C21 C22 -24.2(10) . . . . ?
C15 C14 C21 C22 160.9(8) . . . . ?
C13 C14 C21 C23 95.0(9) . . . . ?
C15 C14 C21 C23 -79.9(10) . . . . ?
C46 C33 C34 C35 -3.0(15) . . . . ?
C32 C33 C34 C35 -179.2(10) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 O37 178.3(12) . . . . ?
C34 C35 C36 C45 0(2) . . . . ?
C45 C36 O37 C38 -4.7(18) . . . . ?
C35 C36 O37 C38 177.1(12) . . . . ?
C36 O37 C38 C39 -176.9(14) . . . . ?
C36 O37 C38 C43 5.1(18) . . . . ?
O37 C38 C39 C40 -179.4(15) . . . . ?
C43 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C38 C39 C40 N47 160.6(16) . . . . ?
C38 C39 C40 N47B -142.7(18) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
N47 C40 C41 C42 -159.4(11) . . . . ?
N47B C40 C41 C42 146.2(13) . . . . ?
C40 C41 C42 C43 -1.7(15) . . . . ?
O37 C38 C43 C42 179.8(10) . . . . ?
C39 C38 C43 C42 2.0(18) . . . . ?
O37 C38 C43 C44 -4.7(17) . . . . ?
C39 C38 C43 C44 177.4(14) . . . . ?
C41 C42 C43 C38 -0.4(12) . . . . ?
C41 C42 C43 C44 -176.0(8) . . . . ?
C38 C43 C44 C52 137.6(10) . . . . ?
C42 C43 C44 C52 -47.2(12) . . . . ?
C38 C43 C44 C45 3.4(13) . . . . ?
C42 C43 C44 C45 178.7(8) . . . . ?
C38 C43 C44 O59 -114.7(9) . . . . ?
C42 C43 C44 O59 60.6(10) . . . . ?
O37 C36 C45 C46 -178.5(10) . . . . ?
C35 C36 C45 C46 -0.4(16) . . . . ?
O37 C36 C45 C44 3.9(17) . . . . ?
C35 C36 C45 C44 -178.0(11) . . . . ?
C52 C44 C45 C36 -138.3(10) . . . . ?
C43 C44 C45 C36 -3.0(13) . . . . ?
O59 C44 C45 C36 114.3(10) . . . . ?
C52 C44 C45 C46 44.1(13) . . . . ?
C43 C44 C45 C46 179.5(8) . . . . ?
O59 C44 C45 C46 -63.3(10) . . . . ?
C34 C33 C46 C45 2.7(13) . . . . ?
C32 C33 C46 C45 178.8(7) . . . . ?
C36 C45 C46 C33 -1.1(13) . . . . ?
C44 C45 C46 C33 176.5(8) . . . . ?
C41 C40 N47 C50 -25(2) . . . . ?
C39 C40 N47 C50 173.7(19) . . . . ?
C41 C40 N47 C48 175.4(14) . . . . ?
C39 C40 N47 C48 14(2) . . . . ?
C50 N47 C48 C49 -88(2) . . . . ?
C40 N47 C48 C49 72(2) . . . . ?
C40 N47 C50 C51 -63(2) . . . . ?
C48 N47 C50 C51 98(2) . . . . ?
C41 C40 N47B C48B -164(2) . . . . ?
C39 C40 N47B C48B -20(3) . . . . ?
C41 C40 N47B C50B 49(3) . . . . ?
C39 C40 N47B C50B -168(2) . . . . ?
C50B N47B C48B C49B 89(4) . . . . ?
C40 N47B C48B C49B -58(4) . . . . ?
C48B N47B C50B C51B -107(5) . . . . ?
C40 N47B C50B C51B 44(5) . . . . ?
C43 C44 C52 C57 106.1(11) . . . . ?
C45 C44 C52 C57 -121.3(10) . . . . ?
O59 C44 C52 C57 -7.3(10) . . . . ?
C43 C44 C52 C53 -67.6(12) . . . . ?
C45 C44 C52 C53 65.1(12) . . . . ?
O59 C44 C52 C53 179.1(8) . . . . ?
C57 C52 C53 C54 4.9(14) . . . . ?
C44 C52 C53 C54 178.7(9) . . . . ?
C52 C53 C54 C55 -3.9(13) . . . . ?
C53 C54 C55 C56 1.6(14) . . . . ?
C54 C55 C56 C57 -0.3(14) . . . . ?
C44 C52 C57 C56 -177.7(9) . . . . ?
C53 C52 C57 C56 -3.5(15) . . . . ?
C44 C52 C57 C58 6.6(11) . . . . ?
C53 C52 C57 C58 -179.2(8) . . . . ?
C55 C56 C57 C52 1.4(14) . . . . ?
C55 C56 C57 C58 175.7(10) . . . . ?
C52 C57 C58 O60 -176.7(10) . . . . ?
C56 C57 C58 O60 7.9(17) . . . . ?
C52 C57 C58 O59 -2.7(11) . . . . ?
C56 C57 C58 O59 -178.1(9) . . . . ?
O60 C58 O59 C44 172.7(9) . . . . ?
C57 C58 O59 C44 -1.6(10) . . . . ?
C52 C44 O59 C58 4.8(8) . . . . ?
C43 C44 O59 C58 -116.4(7) . . . . ?
C45 C44 O59 C58 123.6(7) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR JB4092                                               #
#----------------------------------------------------------------------------#
_chemical_properties_physical    ', Photo-sensitive,acido sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_JB4094
_database_code_depnum_ccdc_archive 'CCDC 1503542'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;        
'Rhodamine-based 
(4,4?-di(n-hexyl)-6-phenyl-2,2?-bipyridine)platinum(II) acetylide'
;
_chemical_formula_moiety         'C50 H47 N3 O3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C51 H49 Cl2 N3 O3 Pt'
_chemical_formula_weight         1017.92
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   11.4845(19)
_cell_length_b                   24.408(5)
_cell_length_c                   17.785(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.637(7)
_cell_angle_gamma                90
_cell_volume                     4983.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8232
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.05
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2048
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.766

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0716
_diffrn_reflns_av_uneti/neti     0.1151
_diffrn_reflns_number            31653
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             11243
_reflns_number_gt                7244
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+113.3986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11243
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2352
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.123
_refine_diff_density_min         -3.525
_refine_diff_density_rms         0.208

#...............................................................................
# .RES SHELXL file: sqz.res
# .HKL SHELXL file: sqz.hkl
# .FAB SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .RES file .............................................



# ............... End of .HKL file .............................................



# ............... End of .FAB file ..........................................#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.60892(4) 0.37896(2) 0.59400(3) 0.03077(16) Uani 1 1 d . . . . .
C1 C 0.6538(11) 0.3572(5) 0.6993(7) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.6075(11) 0.3738(5) 0.7670(9) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.5455 0.3995 0.7671 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6529(14) 0.3523(6) 0.8361(9) 0.049(4) Uani 1 1 d . . . . .
H3 H 0.6199 0.3634 0.8820 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7434(14) 0.3160(7) 0.8371(9) 0.061(5) Uani 1 1 d . . . . .
H4 H 0.7742 0.3022 0.8834 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7905(12) 0.2994(6) 0.7687(8) 0.045(4) Uani 1 1 d . . . . .
H5 H 0.8531 0.2740 0.7694 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7479(11) 0.3191(5) 0.7003(7) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.7935(9) 0.3030(5) 0.6277(7) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.8834(10) 0.2654(5) 0.6109(8) 0.031(3) Uani 1 1 d . . . . .
H8 H 0.9212 0.2457 0.6507 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9163(11) 0.2571(4) 0.5392(8) 0.033(3) Uani 1 1 d . . . . .
C10 C 0.8551(10) 0.2852(5) 0.4799(7) 0.031(3) Uani 1 1 d . . . . .
H10 H 0.8780 0.2810 0.4293 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7620(9) 0.3187(4) 0.4967(7) 0.029(3) Uani 1 1 d . . . . .
N12 N 0.7363(8) 0.3268(4) 0.5708(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 1.0125(12) 0.2160(5) 0.5207(8) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.9651(15) 0.1566(6) 0.5359(12) 0.070(5) Uani 1 1 d . . . . .
H14A H 0.9488 0.1527 0.5894 0.105 Uiso 1 1 calc R U . . .
H14B H 1.0236 0.1296 0.5219 0.105 Uiso 1 1 calc R U . . .
H14C H 0.8933 0.1507 0.5059 0.105 Uiso 1 1 calc R U . . .
C15 C 1.1181(11) 0.2250(6) 0.5716(9) 0.045(4) Uani 1 1 d . . . . .
H15A H 1.1505 0.2614 0.5623 0.068 Uiso 1 1 calc R U . . .
H15B H 1.1768 0.1970 0.5613 0.068 Uiso 1 1 calc R U . . .
H15C H 1.0956 0.2223 0.6242 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0514(12) 0.2199(6) 0.4396(9) 0.050(4) Uani 1 1 d . . . . .
H16A H 0.9849 0.2127 0.4053 0.075 Uiso 1 1 calc R U . . .
H16B H 1.1126 0.1928 0.4311 0.075 Uiso 1 1 calc R U . . .
H16C H 1.0818 0.2567 0.4302 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6806(9) 0.3472(5) 0.4427(8) 0.032(3) Uani 1 1 d . . . . .
C18 C 0.6897(10) 0.3426(5) 0.3666(7) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.7504 0.3213 0.3460 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6080(11) 0.3697(7) 0.3186(8) 0.048(4) Uani 1 1 d . . . . .
C20 C 0.5231(11) 0.4001(6) 0.3535(8) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.4650 0.4182 0.3236 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5215(10) 0.4044(6) 0.4293(8) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.4621 0.4258 0.4509 0.048 Uiso 1 1 calc R U . . .
N22 N 0.5993(8) 0.3799(4) 0.4753(5) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.6121(17) 0.3674(11) 0.2282(10) 0.092(4) Uani 1 1 d . . . . .
C24 C 0.7315(16) 0.3534(11) 0.2044(10) 0.092(4) Uani 1 1 d . . . . .
H24A H 0.7320 0.3504 0.1494 0.137 Uiso 1 1 calc R U . . .
H24B H 0.7553 0.3183 0.2269 0.137 Uiso 1 1 calc R U . . .
H24C H 0.7859 0.3821 0.2210 0.137 Uiso 1 1 calc R U . . .
C25 C 0.5582(17) 0.4075(11) 0.1920(10) 0.092(4) Uani 1 1 d . . . . .
H25A H 0.5790 0.4425 0.2156 0.137 Uiso 1 1 calc R U . . .
H25B H 0.4738 0.4020 0.1939 0.137 Uiso 1 1 calc R U . . .
H25C H 0.5817 0.4077 0.1395 0.137 Uiso 1 1 calc R U . . .
C26 C 0.5377(17) 0.3104(10) 0.2179(10) 0.092(4) Uani 1 1 d . . . . .
H26A H 0.4665 0.3126 0.2467 0.137 Uiso 1 1 calc R U . . .
H26B H 0.5851 0.2795 0.2361 0.137 Uiso 1 1 calc R U . . .
H26C H 0.5172 0.3050 0.1645 0.137 Uiso 1 1 calc R U . . .
C31 C 0.4825(9) 0.4310(5) 0.6135(7) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.3988(11) 0.4589(5) 0.6189(8) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.2931(10) 0.4918(5) 0.6203(8) 0.035(3) Uani 1 1 d . . . . .
C34 C 0.2292(10) 0.4993(5) 0.6842(8) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.2571 0.4838 0.7303 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1283(10) 0.5279(5) 0.6835(7) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.0878 0.5328 0.7289 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0825(9) 0.5508(4) 0.6153(7) 0.027(3) Uani 1 1 d . . . . .
C37 C 0.1441(12) 0.5431(5) 0.5516(7) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.2477(11) 0.5134(5) 0.5525(8) 0.038(3) Uani 1 1 d . . . . .
H38 H 0.2877 0.5077 0.5072 0.045 Uiso 1 1 calc R U . . .
C39 C -0.0266(9) 0.5864(5) 0.6141(8) 0.030(3) Uani 1 1 d . . . . .
C40 C -0.1157(7) 0.5685(3) 0.6692(4) 0.0403(13) Uani 1 1 d G . . . .
C41 C -0.1794(7) 0.5200(3) 0.6700(4) 0.0403(13) Uani 1 1 d G . . . .
H41 H -0.1749 0.4949 0.6293 0.048 Uiso 1 1 calc R U . . .
C42 C -0.2496(7) 0.5083(3) 0.7303(5) 0.0403(13) Uani 1 1 d G . . . .
H42 H -0.2931 0.4752 0.7308 0.048 Uiso 1 1 calc R U . . .
C43 C -0.2562(7) 0.5450(3) 0.7898(4) 0.0403(13) Uani 1 1 d G . . . .
H43 H -0.3042 0.5369 0.8310 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1926(7) 0.5934(3) 0.7890(4) 0.0403(13) Uani 1 1 d G . . . .
H44 H -0.1971 0.6185 0.8297 0.048 Uiso 1 1 calc R U . . .
C45 C -0.1223(7) 0.6051(3) 0.7287(5) 0.0403(13) Uani 1 1 d G . . . .
C46 C -0.0445(10) 0.6516(5) 0.7121(8) 0.035(3) Uani 1 1 d . . . . .
O47 O -0.0280(9) 0.6950(4) 0.7473(6) 0.055(3) Uani 1 1 d . . . . .
O48 O 0.0107(7) 0.6417(3) 0.6483(5) 0.033(2) Uani 1 1 d . . . . .
C49 C -0.0676(10) 0.5973(5) 0.5353(7) 0.030(3) Uani 1 1 d . . . . .
C50 C -0.1786(12) 0.6188(5) 0.5190(9) 0.045(3) Uani 1 1 d . . . . .
H50 H -0.2320 0.6244 0.5581 0.053 Uiso 1 1 calc R U . . .
C51 C -0.2112(12) 0.6325(6) 0.4420(11) 0.060(5) Uani 1 1 d . . . . .
H51 H -0.2863 0.6471 0.4304 0.072 Uiso 1 1 calc R U . . .
C52 C -0.1412(9) 0.6251(4) 0.3911(8) 0.029(3) Uani 1 1 d . . . . .
C53 C -0.0289(11) 0.6010(4) 0.4034(9) 0.038(3) Uani 1 1 d . . . . .
H53 H 0.0215 0.5944 0.3630 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0024(10) 0.5881(5) 0.4747(8) 0.032(3) Uani 1 1 d . . . . .
O55 O 0.1105(7) 0.5644(3) 0.4825(5) 0.034(2) Uani 1 1 d . . . . .
N56 N -0.1660(11) 0.6430(6) 0.3112(8) 0.061(4) Uani 1 1 d . . . . .
C57 C -0.0762(18) 0.6510(8) 0.2555(13) 0.085(6) Uani 1 1 d . . . . .
H57A H -0.0045 0.6641 0.2820 0.102 Uiso 1 1 calc R U . . .
H57B H -0.1025 0.6804 0.2206 0.102 Uiso 1 1 calc R U . . .
C58 C -0.042(2) 0.5951(9) 0.2038(12) 0.103(8) Uani 1 1 d . . . . .
H58A H -0.0140 0.5658 0.2374 0.155 Uiso 1 1 calc R U . . .
H58B H 0.0194 0.6047 0.1688 0.155 Uiso 1 1 calc R U . . .
H58C H -0.1111 0.5826 0.1753 0.155 Uiso 1 1 calc R U . . .
C59 C -0.2830(18) 0.6549(12) 0.2863(14) 0.121(11) Uani 1 1 d . . . . .
H59A H -0.3385 0.6339 0.3166 0.145 Uiso 1 1 calc R U . . .
H59B H -0.2943 0.6440 0.2330 0.145 Uiso 1 1 calc R U . . .
C60 C -0.306(2) 0.7166(13) 0.295(3) 0.24(3) Uani 1 1 d . . . . .
H60A H -0.3864 0.7248 0.2776 0.361 Uiso 1 1 calc R U . . .
H60B H -0.2959 0.7271 0.3476 0.361 Uiso 1 1 calc R U . . .
H60C H -0.2518 0.7373 0.2642 0.361 Uiso 1 1 calc R U . . .
Cl11 Cl 0.5755(10) 0.2108(5) 0.5128(6) 0.181(4) Uani 1 1 d . . . . .
Cl12 Cl 0.3960(10) 0.2634(5) 0.4260(8) 0.210(5) Uani 1 1 d . . . . .
C101 C 0.456(3) 0.2488(13) 0.5176(18) 0.130(10) Uiso 1 1 d . . . . .
H10A H 0.4758 0.2836 0.5437 0.155 Uiso 1 1 calc R U . . .
H10B H 0.3979 0.2293 0.5474 0.155 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 C31 1.967(11) . ?
Pt1 N12 1.993(9) . ?
Pt1 C1 2.000(13) . ?
Pt1 N22 2.111(10) . ?
C1 C2 1.390(18) . ?
C1 C6 1.425(17) . ?
C2 C3 1.42(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(17) . ?
C7 N12 1.324(16) . ?
C7 C8 1.420(15) . ?
C8 C9 1.355(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(18) . ?
C9 C13 1.534(16) . ?
C10 C11 1.385(15) . ?
C10 H10 0.9500 . ?
C11 N12 1.372(16) . ?
C11 C17 1.493(17) . ?
C13 C15 1.51(2) . ?
C13 C16 1.53(2) . ?
C13 C14 1.57(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.365(18) . ?
C17 N22 1.370(14) . ?
C18 C19 1.414(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(18) . ?
C19 C23 1.61(2) . ?
C20 C21 1.353(19) . ?
C20 H20 0.9500 . ?
C21 N22 1.335(16) . ?
C21 H21 0.9500 . ?
C23 C25 1.32(3) . ?
C23 C24 1.49(2) . ?
C23 C26 1.64(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.185(16) . ?
C32 C33 1.456(16) . ?
C33 C34 1.383(17) . ?
C33 C38 1.401(19) . ?
C34 C35 1.352(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.424(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(17) . ?
C36 C39 1.524(14) . ?
C37 O55 1.380(15) . ?
C37 C38 1.393(17) . ?
C38 H38 0.9500 . ?
C39 C49 1.491(18) . ?
C39 C40 1.502(13) . ?
C39 O48 1.537(14) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.478(14) . ?
C46 O47 1.243(15) . ?
C46 O48 1.337(15) . ?
C49 C54 1.380(17) . ?
C49 C50 1.400(18) . ?
C50 C51 1.45(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.24(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.428(15) . ?
C52 N56 1.506(18) . ?
C53 C54 1.346(19) . ?
C53 H53 0.9500 . ?
C54 O55 1.374(13) . ?
N56 C59 1.43(2) . ?
N56 C57 1.46(2) . ?
C57 C58 1.70(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.54(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Cl11 C101 1.66(3) . ?
Cl12 C101 1.79(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Pt1 N12 178.2(5) . . ?
C31 Pt1 C1 100.2(5) . . ?
N12 Pt1 C1 81.6(5) . . ?
C31 Pt1 N22 98.7(5) . . ?
N12 Pt1 N22 79.5(4) . . ?
C1 Pt1 N22 160.8(4) . . ?
C2 C1 C6 119.1(12) . . ?
C2 C1 Pt1 129.8(10) . . ?
C6 C1 Pt1 111.1(9) . . ?
C1 C2 C3 120.2(12) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.7(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.2(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.7(13) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.1(12) . . ?
C5 C6 C7 123.8(11) . . ?
C1 C6 C7 117.1(11) . . ?
N12 C7 C8 118.1(11) . . ?
N12 C7 C6 112.0(10) . . ?
C8 C7 C6 129.9(12) . . ?
C9 C8 C7 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.6(11) . . ?
C8 C9 C13 121.4(12) . . ?
C10 C9 C13 119.9(12) . . ?
C11 C10 C9 119.4(12) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N12 C11 C10 118.7(11) . . ?
N12 C11 C17 113.8(10) . . ?
C10 C11 C17 127.5(12) . . ?
C7 N12 C11 123.7(10) . . ?
C7 N12 Pt1 118.2(8) . . ?
C11 N12 Pt1 118.0(8) . . ?
C15 C13 C16 107.8(11) . . ?
C15 C13 C9 110.4(11) . . ?
C16 C13 C9 113.2(11) . . ?
C15 C13 C14 107.9(13) . . ?
C16 C13 C14 109.4(13) . . ?
C9 C13 C14 108.1(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N22 122.7(11) . . ?
C18 C17 C11 122.4(10) . . ?
N22 C17 C11 114.8(11) . . ?
C17 C18 C19 119.4(11) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 116.4(12) . . ?
C20 C19 C23 120.3(14) . . ?
C18 C19 C23 123.3(13) . . ?
C21 C20 C19 121.1(12) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N22 C21 C20 123.2(12) . . ?
N22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C21 N22 C17 117.0(11) . . ?
C21 N22 Pt1 129.2(8) . . ?
C17 N22 Pt1 113.6(8) . . ?
C25 C23 C24 117(2) . . ?
C25 C23 C19 116.0(17) . . ?
C24 C23 C19 110.2(14) . . ?
C25 C23 C26 109.8(18) . . ?
C24 C23 C26 104.7(19) . . ?
C19 C23 C26 96.4(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 Pt1 172.1(12) . . ?
C31 C32 C33 175.9(16) . . ?
C34 C33 C38 117.7(11) . . ?
C34 C33 C32 123.3(12) . . ?
C38 C33 C32 118.8(12) . . ?
C35 C34 C33 122.3(13) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 120.5(11) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 117.7(10) . . ?
C37 C36 C39 120.9(12) . . ?
C35 C36 C39 121.3(11) . . ?
C36 C37 O55 123.2(11) . . ?
C36 C37 C38 121.7(12) . . ?
O55 C37 C38 115.0(11) . . ?
C37 C38 C33 120.1(11) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C49 C39 C40 117.6(9) . . ?
C49 C39 C36 110.6(10) . . ?
C40 C39 C36 113.6(10) . . ?
C49 C39 O48 107.0(9) . . ?
C40 C39 O48 100.7(8) . . ?
C36 C39 O48 106.0(8) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 128.5(6) . . ?
C45 C40 C39 111.2(7) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 C46 132.8(7) . . ?
C40 C45 C46 107.2(7) . . ?
O47 C46 O48 120.8(12) . . ?
O47 C46 C45 129.6(12) . . ?
O48 C46 C45 109.6(10) . . ?
C46 O48 C39 111.1(9) . . ?
C54 C49 C50 116.6(12) . . ?
C54 C49 C39 121.9(11) . . ?
C50 C49 C39 121.5(11) . . ?
C49 C50 C51 119.4(13) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 120.1(13) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 123.3(14) . . ?
C51 C52 N56 122.5(11) . . ?
C53 C52 N56 114.2(12) . . ?
C54 C53 C52 117.2(13) . . ?
C54 C53 H53 121.4 . . ?
C52 C53 H53 121.4 . . ?
C53 C54 O55 114.2(11) . . ?
C53 C54 C49 123.4(11) . . ?
O55 C54 C49 122.4(12) . . ?
C54 O55 C37 118.5(10) . . ?
C59 N56 C57 115.8(16) . . ?
C59 N56 C52 120.1(14) . . ?
C57 N56 C52 124.0(13) . . ?
N56 C57 C58 116.0(15) . . ?
N56 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
N56 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N56 C59 C60 109(2) . . ?
N56 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
N56 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl11 C101 Cl12 111.3(18) . . ?
Cl11 C101 H10A 109.4 . . ?
Cl12 C101 H10A 109.4 . . ?
Cl11 C101 H10B 109.4 . . ?
Cl12 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(19) . . . . ?
Pt1 C1 C2 C3 179.4(10) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 C7 -179.7(14) . . . . ?
C2 C1 C6 C5 0.3(19) . . . . ?
Pt1 C1 C6 C5 -179.9(10) . . . . ?
C2 C1 C6 C7 180.0(11) . . . . ?
Pt1 C1 C6 C7 -0.2(14) . . . . ?
C5 C6 C7 N12 178.7(12) . . . . ?
C1 C6 C7 N12 -0.9(16) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C1 C6 C7 C8 -178.3(12) . . . . ?
N12 C7 C8 C9 5.0(17) . . . . ?
C6 C7 C8 C9 -177.7(12) . . . . ?
C7 C8 C9 C10 -2.7(18) . . . . ?
C7 C8 C9 C13 -179.3(11) . . . . ?
C8 C9 C10 C11 -2.0(17) . . . . ?
C13 C9 C10 C11 174.6(11) . . . . ?
C9 C10 C11 N12 4.4(16) . . . . ?
C9 C10 C11 C17 -173.8(11) . . . . ?
C8 C7 N12 C11 -2.5(17) . . . . ?
C6 C7 N12 C11 179.8(10) . . . . ?
C8 C7 N12 Pt1 179.4(8) . . . . ?
C6 C7 N12 Pt1 1.6(13) . . . . ?
C10 C11 N12 C7 -2.2(16) . . . . ?
C17 C11 N12 C7 176.3(10) . . . . ?
C10 C11 N12 Pt1 176.0(8) . . . . ?
C17 C11 N12 Pt1 -5.6(12) . . . . ?
C8 C9 C13 C15 -48.9(16) . . . . ?
C10 C9 C13 C15 134.6(12) . . . . ?
C8 C9 C13 C16 -169.9(12) . . . . ?
C10 C9 C13 C16 13.7(17) . . . . ?
C8 C9 C13 C14 68.9(17) . . . . ?
C10 C9 C13 C14 -107.6(14) . . . . ?
N12 C11 C17 C18 -177.8(11) . . . . ?
C10 C11 C17 C18 0.5(19) . . . . ?
N12 C11 C17 N22 4.7(14) . . . . ?
C10 C11 C17 N22 -177.0(11) . . . . ?
N22 C17 C18 C19 -4.1(19) . . . . ?
C11 C17 C18 C19 178.6(12) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C17 C18 C19 C23 179.2(16) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C23 C19 C20 C21 -177.0(16) . . . . ?
C19 C20 C21 N22 0(2) . . . . ?
C20 C21 N22 C17 -3.0(19) . . . . ?
C20 C21 N22 Pt1 -177.6(10) . . . . ?
C18 C17 N22 C21 5.3(17) . . . . ?
C11 C17 N22 C21 -177.2(10) . . . . ?
C18 C17 N22 Pt1 -179.3(9) . . . . ?
C11 C17 N22 Pt1 -1.7(12) . . . . ?
C20 C19 C23 C25 20(3) . . . . ?
C18 C19 C23 C25 -158.2(19) . . . . ?
C20 C19 C23 C24 156.6(19) . . . . ?
C18 C19 C23 C24 -22(3) . . . . ?
C20 C19 C23 C26 -95.2(18) . . . . ?
C18 C19 C23 C26 86.1(17) . . . . ?
C38 C33 C34 C35 -2(2) . . . . ?
C32 C33 C34 C35 -176.9(13) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -0.4(18) . . . . ?
C34 C35 C36 C39 -175.8(11) . . . . ?
C35 C36 C37 O55 -178.2(11) . . . . ?
C39 C36 C37 O55 -2.8(18) . . . . ?
C35 C36 C37 C38 0.7(19) . . . . ?
C39 C36 C37 C38 176.2(11) . . . . ?
C36 C37 C38 C33 -2(2) . . . . ?
O55 C37 C38 C33 177.2(11) . . . . ?
C34 C33 C38 C37 2.6(19) . . . . ?
C32 C33 C38 C37 177.3(12) . . . . ?
C37 C36 C39 C49 14.2(15) . . . . ?
C35 C36 C39 C49 -170.5(11) . . . . ?
C37 C36 C39 C40 149.0(11) . . . . ?
C35 C36 C39 C40 -35.7(15) . . . . ?
C37 C36 C39 O48 -101.4(13) . . . . ?
C35 C36 C39 O48 73.9(13) . . . . ?
C49 C39 C40 C41 66.3(12) . . . . ?
C36 C39 C40 C41 -65.1(13) . . . . ?
O48 C39 C40 C41 -177.9(7) . . . . ?
C49 C39 C40 C45 -119.8(9) . . . . ?
C36 C39 C40 C45 108.8(9) . . . . ?
O48 C39 C40 C45 -4.0(9) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C42 173.4(10) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C43 C44 C45 C46 -178.9(11) . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C39 C40 C45 C44 -174.5(8) . . . . ?
C41 C40 C45 C46 179.2(9) . . . . ?
C39 C40 C45 C46 4.7(9) . . . . ?
C44 C45 C46 O47 -5(2) . . . . ?
C40 C45 C46 O47 175.6(13) . . . . ?
C44 C45 C46 O48 175.6(7) . . . . ?
C40 C45 C46 O48 -3.4(11) . . . . ?
O47 C46 O48 C39 -178.3(12) . . . . ?
C45 C46 O48 C39 0.8(13) . . . . ?
C49 C39 O48 C46 125.3(10) . . . . ?
C40 C39 O48 C46 1.9(12) . . . . ?
C36 C39 O48 C46 -116.6(11) . . . . ?
C40 C39 C49 C54 -148.1(11) . . . . ?
C36 C39 C49 C54 -15.4(15) . . . . ?
O48 C39 C49 C54 99.6(12) . . . . ?
C40 C39 C49 C50 33.4(16) . . . . ?
C36 C39 C49 C50 166.2(11) . . . . ?
O48 C39 C49 C50 -78.8(13) . . . . ?
C54 C49 C50 C51 -3.0(18) . . . . ?
C39 C49 C50 C51 175.5(11) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
C50 C51 C52 N56 -174.6(12) . . . . ?
C51 C52 C53 C54 -2.8(18) . . . . ?
N56 C52 C53 C54 174.9(11) . . . . ?
C52 C53 C54 O55 179.1(9) . . . . ?
C52 C53 C54 C49 -0.5(18) . . . . ?
C50 C49 C54 C53 3.2(18) . . . . ?
C39 C49 C54 C53 -175.3(11) . . . . ?
C50 C49 C54 O55 -176.3(11) . . . . ?
C39 C49 C54 O55 5.2(18) . . . . ?
C53 C54 O55 C37 -171.5(10) . . . . ?
C49 C54 O55 C37 8.0(16) . . . . ?
C36 C37 O55 C54 -9.2(17) . . . . ?
C38 C37 O55 C54 171.8(11) . . . . ?
C51 C52 N56 C59 -18(2) . . . . ?
C53 C52 N56 C59 164.4(18) . . . . ?
C51 C52 N56 C57 160.2(16) . . . . ?
C53 C52 N56 C57 -17.5(19) . . . . ?
C59 N56 C57 C58 -92(2) . . . . ?
C52 N56 C57 C58 89(2) . . . . ?
C57 N56 C59 C60 -84(3) . . . . ?
C52 N56 C59 C60 94(3) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR JB4094                                               #
#----------------------------------------------------------------------------#
_chemical_properties_physical    ', Photo-sensitive,Acido-sensitive'
_exptl_crystal_preparation       ', Luminescent,photochromic'
