# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2Pdcomplex
_database_code_depnum_ccdc_archive 'CCDC 2006761'
loop_
_audit_author_name
_audit_author_address
'Naoya Morohashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.33 H67 N5.67 O2 Pd'
_chemical_formula_weight         901.81

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   20.518(3)
_cell_length_b                   20.518(3)
_cell_length_c                   60.941(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22218(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9880

_cell_measurement_theta_min      2.22

_cell_measurement_theta_max      27.82


_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             8580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2

_exptl_crystal_size_mid          0.2

_exptl_crystal_size_min          0.2

_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.6483

_exptl_absorpt_correction_T_max  0.7456

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'

_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            40824
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5690
_reflns_number_gt                4837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+75.3030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5690
_refine_ls_number_parameters     348
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42711(12) 0.22216(12) 0.06170(4) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.37065(13) 0.21510(13) 0.07607(4) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.29480(14) 0.17248(14) 0.06990(4) 0.0277(5) Uani 1 1 d . . . . .
H3 H 0.257984 0.167870 0.079701 0.033 Uiso 1 1 calc R U . . .
C4 C 0.27272(14) 0.13683(15) 0.04959(5) 0.0304(6) Uani 1 1 d . . . . .
C5 C 0.32960(14) 0.14495(14) 0.03550(4) 0.0272(5) Uani 1 1 d . . . . .
H5 H 0.316385 0.121909 0.021813 0.033 Uiso 1 1 calc R U . . .
C6 C 0.40556(13) 0.18614(13) 0.04104(4) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.18936(16) 0.08821(18) 0.04287(5) 0.0402(7) Uani 1 1 d . . . . .
C8 C 0.13604(17) 0.0872(2) 0.06038(7) 0.0571(10) Uani 1 1 d . . . . .
H8 H 0.144371 0.068189 0.073858 0.086 Uiso 1 1 calc R U . . .
H8A H 0.145103 0.137321 0.062648 0.086 Uiso 1 1 calc R U . . .
H8B H 0.084976 0.055297 0.055697 0.086 Uiso 1 1 calc R U . . .
C9 C 0.17542(19) 0.1186(2) 0.02150(6) 0.0579(10) Uani 1 1 d . . . . .
H9 H 0.208853 0.119437 0.010332 0.087 Uiso 1 1 calc R U . . .
H9A H 0.124263 0.086627 0.016903 0.087 Uiso 1 1 calc R U . . .
H9B H 0.184389 0.168651 0.023855 0.087 Uiso 1 1 calc R U . . .
C10 C 0.17226(19) 0.00693(19) 0.03880(7) 0.0556(9) Uani 1 1 d . . . . .
H10 H 0.205697 0.007072 0.027758 0.083 Uiso 1 1 calc R U . . .
H10A H 0.179284 -0.013520 0.052176 0.083 Uiso 1 1 calc R U . . .
H10B H 0.121161 -0.023336 0.033940 0.083 Uiso 1 1 calc R U . . .
O1 O 0.50116(8) 0.26617(8) 0.06657(3) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.46388(14) 0.18684(14) 0.02577(4) 0.0246(5) Uani 1 1 d . . . . .
H11 H 0.511638 0.232818 0.027787 0.029 Uiso 1 1 calc R U . . .
H11A H 0.448208 0.184726 0.010647 0.029 Uiso 1 1 calc R U . . .
Pd1 Pd 0.55014(2) 0.21681(2) 0.083333 0.01357(8) Uani 1 2 d S T P . .
C12 C 0.52722(13) 0.12154(13) 0.04514(3) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.47243(14) 0.11901(14) 0.03089(4) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.41908(16) 0.04945(16) 0.02232(4) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.383239 0.047730 0.012625 0.039 Uiso 1 1 calc R U . . .
C15 C 0.41714(17) -0.01721(16) 0.02760(5) 0.0374(7) Uani 1 1 d . . . . .
C16 C 0.47175(15) -0.01254(14) 0.04216(4) 0.0302(6) Uani 1 1 d . . . . .
H16 H 0.471459 -0.056527 0.046043 0.036 Uiso 1 1 calc R U . . .
C17 C 0.52668(14) 0.05531(13) 0.05112(4) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.3568(2) -0.09236(19) 0.01782(7) 0.0555(9) Uani 1 1 d . U . . .
N1 N 0.58337(10) 0.19247(10) 0.05426(3) 0.0165(4) Uani 1 1 d D . . . .
H1 H 0.5917(15) 0.2284(11) 0.0453(3) 0.015(6) Uiso 1 1 d D . . . .
H1A H 0.6252(9) 0.1943(15) 0.0574(4) 0.019(7) Uiso 1 1 d D . . . .
C19 C 0.58201(14) 0.05532(13) 0.06766(4) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.627346 0.104319 0.067713 0.028 Uiso 1 1 calc R U . . .
H19A H 0.595791 0.018271 0.063364 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3578(2) 0.0245(2) 0.083333 0.0378(9) Uani 1 2 d DS T P . .
H20 H 0.395(3) 0.009(4) 0.084(2) 0.057 Uiso 0.5 1 d D U P . .
H20A H 0.361(5) 0.053(4) 0.0961(11) 0.057 Uiso 0.5 1 d D U P . .
H20B H 0.358(5) 0.049(4) 0.0698(10) 0.057 Uiso 0.5 1 d D U P . .
C21 C 0.2875(2) -0.0458(2) 0.083333 0.0430(10) Uani 1 2 d S T P . .
N2 N 0.2322(2) -0.1012(2) 0.083333 0.0835(19) Uani 1 2 d S T P . .
C22 C 0.333333 -0.333333 0.02435(10) 0.0638(18) Uani 1 3 d S T P . .
H22 H 0.379480 -0.291585 0.029600 0.096 Uiso 0.3333 1 calc R U P . .
H22A H 0.328935 -0.379480 0.029600 0.096 Uiso 0.3333 1 calc R U P . .
H22B H 0.291585 -0.328935 0.029600 0.096 Uiso 0.3333 1 calc R U P . .
C23 C 0.333333 -0.333333 0.00042(8) 0.0299(9) Uani 1 3 d S T P . .
N3 N 0.333333 -0.333333 -0.01826(7) 0.0303(8) Uani 1 3 d S T P . .
C27A C 0.0927(7) -0.2389(7) 0.05152(19) 0.109(3) Uani 0.7 1 d D U P A 1
H27A H 0.074622 -0.246706 0.066354 0.164 Uiso 0.7 1 calc R U P A 1
H27B H 0.051542 -0.252467 0.041602 0.164 Uiso 0.7 1 calc R U P A 1
H27 H 0.129791 -0.186888 0.049466 0.164 Uiso 0.7 1 calc R U P A 1
C28A C 0.1256(3) -0.2843(3) 0.04727(12) 0.0726(17) Uani 0.7 1 d D U P A 1
N4A N 0.1519(3) -0.3167(3) 0.04589(11) 0.0824(17) Uani 0.7 1 d D U P A 1
C27B C 0.6317(7) -0.0722(6) 0.1045(2) 0.052(3) Uani 0.3 1 d D U P B 2
H27D H 0.578894 -0.104439 0.101760 0.078 Uiso 0.3 1 calc R U P B 2
H27E H 0.659814 -0.072237 0.091896 0.078 Uiso 0.3 1 calc R U P B 2
H27C H 0.641809 -0.021966 0.107255 0.078 Uiso 0.3 1 calc R U P B 2
C28B C 0.6543(13) -0.1004(15) 0.1240(3) 0.080(5) Uani 0.3 1 d D U P B 2
N4B N 0.6513(9) -0.1344(9) 0.1405(2) 0.086(4) Uani 0.3 1 d D U P B 2
C24A C 0.2997(7) -0.1279(7) 0.0309(2) 0.121(4) Uani 0.55 1 d . U P C 1
H24 H 0.283369 -0.094040 0.035970 0.182 Uiso 0.55 1 calc R U P C 1
H24A H 0.259259 -0.169112 0.023235 0.182 Uiso 0.55 1 calc R U P C 1
H24B H 0.314235 -0.146812 0.043279 0.182 Uiso 0.55 1 calc R U P C 1
C25A C 0.3948(4) -0.1310(3) 0.00727(12) 0.0570(18) Uani 0.55 1 d . U P C 1
H25 H 0.435493 -0.095684 -0.001785 0.086 Uiso 0.55 1 calc R U P C 1
H25A H 0.414028 -0.149747 0.018457 0.086 Uiso 0.55 1 calc R U P C 1
H25B H 0.359051 -0.172047 -0.001587 0.086 Uiso 0.55 1 calc R U P C 1
C24B C 0.3356(7) -0.1595(5) 0.0369(2) 0.094(3) Uani 0.45 1 d . U P C 2
H24C H 0.330681 -0.141342 0.050990 0.141 Uiso 0.45 1 calc R U P C 2
H24D H 0.289076 -0.203685 0.033130 0.141 Uiso 0.45 1 calc R U P C 2
H24E H 0.375063 -0.171711 0.037532 0.141 Uiso 0.45 1 calc R U P C 2
C26A C 0.3294(7) -0.0718(6) -0.0059(2) 0.107(3) Uani 0.55 1 d . U P C 1
H26 H 0.372111 -0.045611 -0.015371 0.160 Uiso 0.55 1 calc R U P C 1
H26A H 0.292553 -0.117529 -0.012815 0.160 Uiso 0.55 1 calc R U P C 1
H26B H 0.307857 -0.040557 -0.002961 0.160 Uiso 0.55 1 calc R U P C 1
C25B C 0.3697(7) -0.0935(7) -0.0059(2) 0.092(4) Uani 0.45 1 d . U P C 2
H25C H 0.331948 -0.140527 -0.011933 0.138 Uiso 0.45 1 calc R U P C 2
H25D H 0.367162 -0.052919 -0.012846 0.138 Uiso 0.45 1 calc R U P C 2
H25E H 0.418579 -0.087776 -0.008247 0.138 Uiso 0.45 1 calc R U P C 2
C26B C 0.2769(4) -0.1011(4) 0.01889(16) 0.0468(18) Uani 0.45 1 d . U P C 2
H26C H 0.263099 -0.101037 0.033938 0.070 Uiso 0.45 1 calc R U P C 2
H26D H 0.277196 -0.060038 0.011262 0.070 Uiso 0.45 1 calc R U P C 2
H26E H 0.241092 -0.147757 0.012121 0.070 Uiso 0.45 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.356(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.403(3) . ?
C2 C19 1.520(3) 18_544 ?
C3 C4 1.393(4) . ?
C4 C5 1.390(4) . ?
C4 C7 1.543(3) . ?
C5 C6 1.393(3) . ?
C6 C11 1.510(3) . ?
C7 C8 1.521(5) . ?
C7 C9 1.531(5) . ?
C7 C10 1.543(5) . ?
O1 Pd1 2.0242(15) . ?
C11 C13 1.520(3) . ?
Pd1 N1 2.0480(18) 18_544 ?
Pd1 N1 2.0481(18) . ?
C12 C13 1.401(3) . ?
C12 C17 1.402(3) . ?
C12 N1 1.441(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.386(4) . ?
C15 C16 1.395(4) . ?
C15 C18 1.535(4) . ?
C16 C17 1.392(3) . ?
C17 C19 1.518(4) . ?
C18 C24A 1.300(10) . ?
C18 C25B 1.469(12) . ?
C18 C25A 1.505(7) . ?
C18 C26B 1.559(8) . ?
C18 C26A 1.677(12) . ?
C18 C24B 1.686(12) . ?
C20 C21 1.442(6) . ?
C21 N2 1.136(6) . ?
C22 C23 1.458(7) . ?
C23 N3 1.139(6) . ?
C27A C28A 1.422(8) . ?
C28A N4A 1.047(6) . ?
C27B C28B 1.495(9) . ?
C28B N4B 1.207(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 121.7(2) . . ?
O1 C1 C6 119.7(2) . . ?
C2 C1 C6 118.4(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 C19 121.8(2) . 18_544 ?
C3 C2 C19 118.1(2) . 18_544 ?
C4 C3 C2 122.3(2) . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C7 120.4(2) . . ?
C3 C4 C7 122.7(3) . . ?
C4 C5 C6 122.7(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C11 119.8(2) . . ?
C1 C6 C11 120.3(2) . . ?
C8 C7 C9 108.9(3) . . ?
C8 C7 C10 108.9(3) . . ?
C9 C7 C10 108.4(3) . . ?
C8 C7 C4 112.3(3) . . ?
C9 C7 C4 109.6(3) . . ?
C10 C7 C4 108.7(2) . . ?
C1 O1 Pd1 116.64(13) . . ?
C6 C11 C13 108.6(2) . . ?
O1 Pd1 O1 179.77(9) . 18_544 ?
O1 Pd1 N1 90.32(7) . 18_544 ?
O1 Pd1 N1 89.67(7) 18_544 18_544 ?
O1 Pd1 N1 89.67(7) . . ?
O1 Pd1 N1 90.31(7) 18_544 . ?
N1 Pd1 N1 174.89(11) 18_544 . ?
C13 C12 C17 120.6(2) . . ?
C13 C12 N1 119.9(2) . . ?
C17 C12 N1 119.6(2) . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 C11 118.0(2) . . ?
C12 C13 C11 123.5(2) . . ?
C15 C14 C13 122.9(3) . . ?
C14 C15 C16 117.0(2) . . ?
C14 C15 C18 120.8(3) . . ?
C16 C15 C18 122.2(3) . . ?
C17 C16 C15 122.6(3) . . ?
C16 C17 C12 118.5(2) . . ?
C16 C17 C19 119.5(2) . . ?
C12 C17 C19 122.0(2) . . ?
C24A C18 C25A 121.8(8) . . ?
C24A C18 C15 111.9(5) . . ?
C25B C18 C15 109.6(5) . . ?
C25A C18 C15 108.9(4) . . ?
C25B C18 C26B 103.1(8) . . ?
C15 C18 C26B 111.9(3) . . ?
C24A C18 C26A 110.4(10) . . ?
C25A C18 C26A 95.2(6) . . ?
C15 C18 C26A 106.6(4) . . ?
C25B C18 C24B 129.8(9) . . ?
C15 C18 C24B 107.5(4) . . ?
C26B C18 C24B 92.9(6) . . ?
C12 N1 Pd1 112.60(13) . . ?
C17 C19 C2 111.24(19) . 18_544 ?
N2 C21 C20 180.0(8) . . ?
N3 C23 C22 180.0 . . ?
N4A C28A C27A 173.8(10) . . ?
N4B C28B C27B 162(2) . . ?

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
O1 C1 C2 C3 176.4(2) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
O1 C1 C2 C19 -7.4(3) . . . 18_544 ?
C6 C1 C2 C19 176.9(2) . . . 18_544 ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C19 C2 C3 C4 -177.2(2) 18_544 . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 C7 178.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C7 C4 C5 C6 -177.9(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C11 174.5(2) . . . . ?
O1 C1 C6 C5 -175.9(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
O1 C1 C6 C11 9.2(3) . . . . ?
C2 C1 C6 C11 -175.0(2) . . . . ?
C5 C4 C7 C8 -179.4(3) . . . . ?
C3 C4 C7 C8 2.5(4) . . . . ?
C5 C4 C7 C9 -58.3(4) . . . . ?
C3 C4 C7 C9 123.6(3) . . . . ?
C5 C4 C7 C10 60.0(4) . . . . ?
C3 C4 C7 C10 -118.1(3) . . . . ?
C2 C1 O1 Pd1 89.2(2) . . . . ?
C6 C1 O1 Pd1 -95.1(2) . . . . ?
C5 C6 C11 C13 -86.0(3) . . . . ?
C1 C6 C11 C13 89.0(3) . . . . ?
C17 C12 C13 C14 -2.0(3) . . . . ?
N1 C12 C13 C14 179.8(2) . . . . ?
C17 C12 C13 C11 172.6(2) . . . . ?
N1 C12 C13 C11 -5.5(3) . . . . ?
C6 C11 C13 C14 80.3(3) . . . . ?
C6 C11 C13 C12 -94.4(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C11 C13 C14 C15 -173.7(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C18 179.5(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C18 C15 C16 C17 -180.0(3) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C15 C16 C17 C19 177.3(2) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
N1 C12 C17 C16 179.8(2) . . . . ?
C13 C12 C17 C19 -175.9(2) . . . . ?
N1 C12 C17 C19 2.2(3) . . . . ?
C14 C15 C18 C24A -95.7(10) . . . . ?
C16 C15 C18 C24A 83.9(10) . . . . ?
C14 C15 C18 C25B 68.2(9) . . . . ?
C16 C15 C18 C25B -112.2(8) . . . . ?
C14 C15 C18 C25A 126.8(5) . . . . ?
C16 C15 C18 C25A -53.6(5) . . . . ?
C14 C15 C18 C26B -45.6(6) . . . . ?
C16 C15 C18 C26B 134.0(5) . . . . ?
C14 C15 C18 C26A 25.1(7) . . . . ?
C16 C15 C18 C26A -155.3(6) . . . . ?
C14 C15 C18 C24B -146.2(6) . . . . ?
C16 C15 C18 C24B 33.3(7) . . . . ?
C13 C12 N1 Pd1 89.7(2) . . . . ?
C17 C12 N1 Pd1 -88.5(2) . . . . ?
C16 C17 C19 C2 -82.7(3) . . . 18_544 ?
C12 C17 C19 C2 94.8(3) . . . 18_544 ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.080


_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
####################################################################### 
# 
# 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_2Ptcomplex
_database_code_depnum_ccdc_archive 'CCDC 2006762'
loop_
_audit_author_name
_audit_author_address
'Naoya Morohashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H152 Cl8 N4 O9 Pt2'
_chemical_formula_weight         2228.03

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.698(7)
_cell_length_b                   12.374(4)
_cell_length_c                   22.309(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.164(5)
_cell_angle_gamma                90
_cell_volume                     5295(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    1778

_cell_measurement_theta_min      2.27

_cell_measurement_theta_max      19.36


_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02

_exptl_crystal_size_mid          0.01

_exptl_crystal_size_min          0.01

_exptl_absorpt_coefficient_mu    2.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.5936

_exptl_absorpt_correction_T_max  0.7456

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'

_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            29971
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.062
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12035
_reflns_number_gt                6025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+36.6945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12035
_refine_ls_number_parameters     715
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2454
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2761(6) 0.1427(9) -0.0373(5) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.2300(5) 0.0654(9) -0.0227(5) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.1596(6) 0.0943(10) -0.0335(5) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.128131 0.044569 -0.024097 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1345(6) 0.1938(10) -0.0576(5) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.1820(6) 0.2651(10) -0.0732(5) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.166082 0.331090 -0.090952 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2525(6) 0.2412(9) -0.0632(5) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.0566(6) 0.2262(11) -0.0672(6) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.0280(7) 0.2556(14) -0.1354(7) 0.058(4) Uani 1 1 d . . . . .
H8 H 0.030866 0.193693 -0.160673 0.087 Uiso 1 1 calc R U . . .
H8A H -0.019749 0.277936 -0.141509 0.087 Uiso 1 1 calc R U . . .
H8B H 0.055096 0.313556 -0.146633 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0118(7) 0.1344(12) -0.0500(7) 0.051(4) Uani 1 1 d . . . . .
H9 H 0.014657 0.072204 -0.075012 0.076 Uiso 1 1 calc R U . . .
H9A H 0.028708 0.115964 -0.007356 0.076 Uiso 1 1 calc R U . . .
H9B H -0.035784 0.157733 -0.056750 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0521(7) 0.3230(12) -0.0280(7) 0.050(4) Uani 1 1 d . . . . .
H10 H 0.079966 0.380364 -0.038642 0.075 Uiso 1 1 calc R U . . .
H10A H 0.004433 0.346214 -0.034806 0.075 Uiso 1 1 calc R U . . .
H10B H 0.068925 0.304446 0.014588 0.075 Uiso 1 1 calc R U . . .
N1 N 0.3503(5) 0.1183(8) -0.0216(5) 0.027(2) Uani 1 1 d D . . . .
H1A H 0.379(4) 0.147(7) -0.041(4) 0.01(3) Uiso 1 1 d D . . . .
C11 C 0.2507(6) -0.0480(8) 0.0007(5) 0.025(2) Uani 1 1 d . . . . .
H11 H 0.299682 -0.049180 0.021245 0.030 Uiso 1 1 calc R U . . .
H11A H 0.223928 -0.068718 0.030448 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2874(6) -0.1512(9) -0.0847(5) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.2728(5) -0.2146(8) -0.1375(5) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.2079(6) -0.2626(9) -0.1542(5) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.198745 -0.307114 -0.188713 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1548(6) -0.2479(10) -0.1219(5) 0.030(3) Uani 1 1 d . . . . .
C16 C 0.1730(6) -0.1769(9) -0.0706(5) 0.026(3) Uani 1 1 d . . . . .
H16 H 0.139569 -0.162697 -0.048157 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2373(6) -0.1280(8) -0.0522(5) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.0872(7) -0.3054(13) -0.1387(6) 0.046(4) Uani 1 1 d . . . . .
C19 C 0.0556(7) -0.2943(17) -0.2078(7) 0.075(6) Uani 1 1 d . . . . .
H19 H 0.089555 -0.314698 -0.230492 0.112 Uiso 1 1 calc R U . . .
H19A H 0.015557 -0.340479 -0.219180 0.112 Uiso 1 1 calc R U . . .
H19B H 0.041770 -0.220620 -0.217138 0.112 Uiso 1 1 calc R U . . .
C20 C 0.1028(9) -0.4283(13) -0.1288(8) 0.073(5) Uani 1 1 d . . . . .
H20 H 0.135741 -0.450167 -0.152218 0.110 Uiso 1 1 calc R U . . .
H20A H 0.121748 -0.442074 -0.085943 0.110 Uiso 1 1 calc R U . . .
H20B H 0.060331 -0.468550 -0.142272 0.110 Uiso 1 1 calc R U . . .
C21 C 0.0371(7) -0.2750(15) -0.1027(7) 0.064(5) Uani 1 1 d . . . . .
H21 H -0.004990 -0.315825 -0.116438 0.096 Uiso 1 1 calc R U . . .
H21A H 0.056420 -0.290007 -0.059984 0.096 Uiso 1 1 calc R U . . .
H21B H 0.026990 -0.199294 -0.107929 0.096 Uiso 1 1 calc R U . . .
O1 O 0.3536(4) -0.1054(6) -0.0649(3) 0.0251(17) Uani 1 1 d . . . A 2
H1 H 0.383500 -0.154099 -0.045609 0.05(4) Uiso 1 1 d . . . . .
C22 C 0.3259(6) -0.2314(9) -0.1771(5) 0.024(3) Uani 1 1 d . . . . .
H22 H 0.372550 -0.228819 -0.151112 0.029 Uiso 1 1 calc R U . . .
H22A H 0.319090 -0.302393 -0.195999 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3556(6) -0.0512(9) -0.2204(5) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.3488(6) 0.0271(9) -0.2653(5) 0.024(3) Uani 1 1 d . . . . .
C25 C 0.3040(6) 0.0034(9) -0.3211(5) 0.024(2) Uani 1 1 d . . . . .
H25 H 0.299515 0.053567 -0.352803 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2651(6) -0.0916(9) -0.3325(5) 0.029(3) Uani 1 1 d . . . . .
C27 C 0.2735(6) -0.1663(9) -0.2850(5) 0.031(3) Uani 1 1 d . . . . .
H27 H 0.248615 -0.230754 -0.291363 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3192(5) -0.1469(10) -0.2268(5) 0.025(2) Uani 1 1 d . . . . .
C29 C 0.2178(8) -0.1096(11) -0.3962(6) 0.057(5) Uani 1 1 d D . . . .
N2 N 0.4042(5) -0.0294(8) -0.1614(5) 0.027(2) Uani 1 1 d D . . . .
H2A H 0.417(6) 0.037(3) -0.161(6) 0.041 Uiso 1 1 d D U . . .
H2B H 0.398(7) -0.053(10) -0.127(3) 0.041 Uiso 1 1 d D U . . .
H2C H 0.444(3) -0.062(9) -0.160(6) 0.041 Uiso 1 1 d D U . . .
C30 C 0.3864(6) 0.1367(9) -0.2566(6) 0.032(3) Uani 1 1 d . . . . .
H30 H 0.430503 0.129567 -0.226788 0.038 Uiso 1 1 calc R U . . .
H30A H 0.396009 0.160158 -0.295325 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3456(5) 0.2400(9) -0.1734(5) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.2984(6) 0.3094(9) -0.1534(5) 0.027(3) Uani 1 1 d . . . . .
C33 C 0.2491(7) 0.3586(10) -0.1971(5) 0.034(3) Uani 1 1 d . . . . .
H33 H 0.218001 0.404821 -0.184175 0.040 Uiso 1 1 calc R U . B 2
C34 C 0.2419(7) 0.3443(10) -0.2602(6) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.2907(7) 0.2738(10) -0.2767(5) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.288819 0.263051 -0.318348 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3411(6) 0.2199(9) -0.2342(5) 0.028(3) Uani 1 1 d . . . . .
C37 C 0.1851(9) 0.4038(11) -0.3066(6) 0.062(5) Uani 1 1 d D . . . .
O2 O 0.3982(4) 0.1887(7) -0.1286(4) 0.0304(19) Uani 1 1 d D . . . .
H2 H 0.437(3) 0.214(10) -0.124(6) 0.046 Uiso 1 1 d D U . . .
C38 C 0.3004(6) 0.3231(9) -0.0847(5) 0.025(3) Uani 1 1 d . . . . .
H38 H 0.347804 0.313291 -0.061023 0.030 Uiso 1 1 calc R U . . .
H38A H 0.285788 0.395772 -0.077260 0.030 Uiso 1 1 calc R U . . .
Pt1 Pt 0.40598(2) 0.14709(4) 0.06801(2) 0.03421(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3587(2) 0.3154(3) 0.06944(16) 0.0571(11) Uani 1 1 d . . . . .
Cl2 Cl 0.46942(19) 0.1733(3) 0.16749(17) 0.0574(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4550(2) -0.0210(4) 0.0656(2) 0.097(2) Uani 1 1 d . . . . .
C39B C 0.1633(15) -0.198(2) -0.3982(18) 0.043(9) Uani 0.5 1 d D U P C 2
H39B H 0.135640 -0.204385 -0.439425 0.065 Uiso 0.5 1 calc R U P C 2
H39C H 0.186117 -0.264998 -0.385407 0.065 Uiso 0.5 1 calc R U P C 2
H39D H 0.133752 -0.178728 -0.371009 0.065 Uiso 0.5 1 calc R U P C 2
C39A C 0.1821(13) -0.2204(16) -0.4019(15) 0.026(6) Uani 0.5 1 d D U P C 1
H39A H 0.163011 -0.232820 -0.366556 0.040 Uiso 0.5 1 calc R U P C 1
H39E H 0.145389 -0.222227 -0.438466 0.040 Uiso 0.5 1 calc R U P C 1
H39F H 0.215680 -0.275674 -0.404157 0.040 Uiso 0.5 1 calc R U P C 1
C40B C 0.271(2) -0.142(4) -0.4347(19) 0.098(13) Uani 0.5 1 d D U P C 2
H40B H 0.304340 -0.085614 -0.432837 0.146 Uiso 0.5 1 calc R U P C 2
H40C H 0.293706 -0.207700 -0.418577 0.146 Uiso 0.5 1 calc R U P C 2
H40D H 0.246329 -0.153296 -0.476769 0.146 Uiso 0.5 1 calc R U P C 2
C40A C 0.2475(18) -0.090(3) -0.4505(12) 0.058(9) Uani 0.5 1 d D U P C 1
H40A H 0.212799 -0.103665 -0.487421 0.088 Uiso 0.5 1 calc R U P C 1
H40E H 0.262313 -0.015549 -0.450315 0.088 Uiso 0.5 1 calc R U P C 1
H40F H 0.286823 -0.136249 -0.448851 0.088 Uiso 0.5 1 calc R U P C 1
C41B C 0.181(2) -0.011(3) -0.431(2) 0.106(14) Uani 0.5 1 d D U P C 2
H41B H 0.214600 0.045416 -0.430927 0.159 Uiso 0.5 1 calc R U P C 2
H41C H 0.161122 -0.031568 -0.473315 0.159 Uiso 0.5 1 calc R U P C 2
H41D H 0.145177 0.013508 -0.412295 0.159 Uiso 0.5 1 calc R U P C 2
C41A C 0.1577(14) -0.021(2) -0.4026(15) 0.054(8) Uani 0.5 1 d D U P C 1
H41A H 0.135206 -0.028379 -0.368853 0.080 Uiso 0.5 1 calc R U P C 1
H41E H 0.177596 0.049651 -0.402002 0.080 Uiso 0.5 1 calc R U P C 1
H41F H 0.124102 -0.031844 -0.440679 0.080 Uiso 0.5 1 calc R U P C 1
C42B C 0.1600(17) 0.340(2) -0.3673(11) 0.047(8) Uani 0.5 1 d D U P D 2
H56 H 0.199276 0.321794 -0.383988 0.070 Uiso 0.5 1 calc R U P D 2
H57 H 0.136922 0.275147 -0.359183 0.070 Uiso 0.5 1 calc R U P D 2
H58 H 0.128029 0.383773 -0.396318 0.070 Uiso 0.5 1 calc R U P D 2
C42A C 0.1820(17) 0.373(2) -0.3733(9) 0.042(8) Uani 0.5 1 d D U P D 1
H59 H 0.180513 0.296000 -0.377313 0.064 Uiso 0.5 1 calc R U P D 1
H60 H 0.140934 0.403934 -0.399273 0.064 Uiso 0.5 1 calc R U P D 1
H61 H 0.222591 0.400519 -0.385236 0.064 Uiso 0.5 1 calc R U P D 1
C43B C 0.218(3) 0.514(3) -0.316(3) 0.124(16) Uani 0.5 1 d D U P D 2
H62 H 0.261702 0.502037 -0.327544 0.187 Uiso 0.5 1 calc R U P D 2
H63 H 0.187312 0.553771 -0.347403 0.187 Uiso 0.5 1 calc R U P D 2
H64 H 0.226755 0.553869 -0.277925 0.187 Uiso 0.5 1 calc R U P D 2
C43A C 0.188(2) 0.5244(17) -0.2941(19) 0.080(11) Uani 0.5 1 d D U P D 1
H65 H 0.189611 0.536829 -0.251224 0.120 Uiso 0.5 1 calc R U P D 1
H66 H 0.228416 0.554674 -0.304470 0.120 Uiso 0.5 1 calc R U P D 1
H67 H 0.146759 0.558088 -0.318507 0.120 Uiso 0.5 1 calc R U P D 1
C44B C 0.1166(18) 0.425(4) -0.288(3) 0.104(15) Uani 0.5 1 d D U P D 2
H68 H 0.085187 0.462324 -0.320489 0.156 Uiso 0.5 1 calc R U P D 2
H69 H 0.096180 0.357074 -0.280321 0.156 Uiso 0.5 1 calc R U P D 2
H70 H 0.125122 0.467876 -0.251223 0.156 Uiso 0.5 1 calc R U P D 2
C44A C 0.1118(13) 0.384(3) -0.2920(18) 0.048(8) Uani 0.5 1 d D U P D 1
H71 H 0.099956 0.308675 -0.297529 0.072 Uiso 0.5 1 calc R U P D 1
H72 H 0.113252 0.404365 -0.250241 0.072 Uiso 0.5 1 calc R U P D 1
H73 H 0.077260 0.426325 -0.319383 0.072 Uiso 0.5 1 calc R U P D 1
C45B C 0.400(3) -0.428(5) -0.035(2) 0.062(8) Uani 0.5 1 d D U P E 2
H74 H 0.400445 -0.499194 -0.052334 0.093 Uiso 0.5 1 calc R U P E 2
H75 H 0.406929 -0.434373 0.009089 0.093 Uiso 0.5 1 calc R U P E 2
H76 H 0.355733 -0.394672 -0.051363 0.093 Uiso 0.5 1 calc R U P E 2
C46B C 0.4586(18) -0.360(2) -0.0505(16) 0.060(6) Uani 0.5 1 d D U P E 2
H46B H 0.503427 -0.393439 -0.034186 0.072 Uiso 0.5 1 calc R U P E 2
H46C H 0.452063 -0.353608 -0.094836 0.072 Uiso 0.5 1 calc R U P E 2
O3B O 0.4571(12) -0.2536(17) -0.0239(11) 0.060(5) Uani 0.5 1 d D U P E 2
C46A C 0.4555(16) -0.339(2) -0.0252(15) 0.053(6) Uani 0.5 1 d D U P F 1
H46A H 0.493275 -0.370288 0.005625 0.064 Uiso 0.5 1 calc R U P F 1
H46D H 0.474753 -0.313837 -0.058967 0.064 Uiso 0.5 1 calc R U P F 1
O3A O 0.4270(11) -0.2511(15) 0.0007(9) 0.047(5) Uani 0.5 1 d D U P F 1
C47B C 0.1813(18) 0.078(3) -0.2140(17) 0.077(9) Uani 0.5 1 d D U P G 2
H47B H 0.197231 0.101863 -0.172147 0.115 Uiso 0.5 1 calc R U P G 2
H47C H 0.219940 0.050339 -0.228737 0.115 Uiso 0.5 1 calc R U P G 2
H47D H 0.161301 0.138558 -0.239118 0.115 Uiso 0.5 1 calc R U P G 2
C48B C 0.128(2) -0.008(3) -0.2172(19) 0.102(10) Uani 0.5 1 d D U P G 2
H48B H 0.150186 -0.062698 -0.188538 0.123 Uiso 0.5 1 calc R U P G 2
H48C H 0.092310 0.024371 -0.198783 0.123 Uiso 0.5 1 calc R U P G 2
O4B O 0.090(2) -0.065(3) -0.2682(17) 0.156(11) Uani 0.5 1 d D U P G 2
Cl4A Cl 0.0645(5) -0.0045(7) -0.1911(4) 0.069(2) Uani 0.5 1 d D U P H 1
C47A C 0.1488(14) 0.040(6) -0.197(2) 0.20(3) Uani 0.5 1 d D U P H 1
H47A H 0.177312 0.062002 -0.157761 0.238 Uiso 0.5 1 calc R U P H 1
H47E H 0.173094 -0.014585 -0.215434 0.238 Uiso 0.5 1 calc R U P H 1
C48A C 0.128(4) 0.138(3) -0.2410(15) 0.21(3) Uani 0.5 1 d D U P H 1
H48A H 0.162840 0.194314 -0.233499 0.250 Uiso 0.5 1 calc R U P H 1
H48D H 0.083107 0.168236 -0.237764 0.250 Uiso 0.5 1 calc R U P H 1
Cl5A Cl 0.1223(7) 0.0736(12) -0.3127(6) 0.120(4) Uani 0.5 1 d D U P H 1
C49A C 0.579(3) 0.170(3) -0.178(2) 0.132(12) Uani 0.5 1 d D U P I 1
H49A H 0.599596 0.182164 -0.212727 0.198 Uiso 0.5 1 calc R U P I 1
H49B H 0.614207 0.143680 -0.144027 0.198 Uiso 0.5 1 calc R U P I 1
H49C H 0.542674 0.116992 -0.189013 0.198 Uiso 0.5 1 calc R U P I 1
C50A C 0.548(3) 0.278(4) -0.160(2) 0.112(8) Uani 0.5 1 d D U P I 1
H50A H 0.587127 0.327991 -0.153457 0.134 Uiso 0.5 1 calc R U P I 1
H50B H 0.516768 0.301741 -0.197705 0.134 Uiso 0.5 1 calc R U P I 1
O6A O 0.5103(18) 0.311(3) -0.1109(14) 0.093(8) Uani 0.5 1 d D U P I 1
C49B C 0.501(3) 0.495(3) -0.150(2) 0.117(11) Uani 0.5 1 d D U P J 2
H49D H 0.510486 0.535245 -0.184314 0.175 Uiso 0.5 1 calc R U P J 2
H49E H 0.452503 0.500115 -0.150441 0.175 Uiso 0.5 1 calc R U P J 2
H49F H 0.528286 0.523936 -0.112437 0.175 Uiso 0.5 1 calc R U P J 2
C50B C 0.521(3) 0.375(2) -0.156(2) 0.108(8) Uani 0.5 1 d D U P J 2
H50C H 0.494458 0.359273 -0.197519 0.130 Uiso 0.5 1 calc R U P J 2
H50D H 0.568574 0.382570 -0.160350 0.130 Uiso 0.5 1 calc R U P J 2
O6B O 0.5232(16) 0.270(2) -0.1276(14) 0.082(7) Uani 0.5 1 d D U P J 2
H1B H 0.370(6) 0.057(5) -0.022(6) 0.05(4) Uiso 1 1 d D . . . .
C45A C 0.401(3) -0.428(4) -0.049(2) 0.055(8) Uani 0.5 1 d D U P F 1
H77 H 0.422728 -0.486520 -0.066427 0.082 Uiso 0.5 1 calc R U P F 1
H78 H 0.382381 -0.455172 -0.015954 0.082 Uiso 0.5 1 calc R U P F 1
H79 H 0.363861 -0.398726 -0.080541 0.082 Uiso 0.5 1 calc R U P F 1


_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
C1 C6 1.384(16) . ?
C1 C2 1.406(15) . ?
C1 N1 1.455(14) . ?
C2 C3 1.400(15) . ?
C2 C11 1.520(15) . ?
C3 C4 1.388(17) . ?
C4 C5 1.388(16) . ?
C4 C7 1.552(16) . ?
C5 C6 1.387(16) . ?
C6 C38 1.533(15) . ?
C7 C10 1.498(18) . ?
C7 C9 1.540(18) . ?
C7 C8 1.542(19) . ?
N1 Pt1 2.079(10) . ?
C11 C17 1.517(15) . ?
C12 C17 1.380(15) . ?
C12 C13 1.391(15) . ?
C12 O1 1.398(13) . ?
C13 C14 1.381(15) . ?
C13 C22 1.529(14) . ?
C14 C15 1.411(17) . ?
C15 C16 1.422(16) . ?
C15 C18 1.481(16) . ?
C16 C17 1.380(15) . ?
C18 C21 1.457(19) . ?
C18 C19 1.532(19) . ?
C18 C20 1.56(2) . ?
C22 C28 1.507(16) . ?
C23 C28 1.374(16) . ?
C23 C24 1.378(15) . ?
C23 N2 1.466(15) . ?
C24 C25 1.384(15) . ?
C24 C30 1.536(15) . ?
C25 C26 1.395(15) . ?
C26 C27 1.387(17) . ?
C26 C29 1.528(17) . ?
C27 C28 1.421(15) . ?
C29 C40A 1.481(18) . ?
C29 C39B 1.522(18) . ?
C29 C39A 1.532(17) . ?
C29 C41B 1.536(19) . ?
C29 C40B 1.545(19) . ?
C29 C41A 1.594(18) . ?
C30 C36 1.519(16) . ?
C31 C36 1.363(15) . ?
C31 C32 1.410(16) . ?
C31 O2 1.415(14) . ?
C32 C33 1.355(17) . ?
C32 C38 1.533(15) . ?
C33 C34 1.395(17) . ?
C34 C35 1.408(18) . ?
C34 C37 1.529(19) . ?
C35 C36 1.379(17) . ?
C37 C43A 1.517(18) . ?
C37 C42A 1.522(17) . ?
C37 C44B 1.524(19) . ?
C37 C43B 1.543(19) . ?
C37 C42B 1.547(18) . ?
C37 C44A 1.572(18) . ?
Pt1 Cl1 2.284(4) . ?
Pt1 Cl3 2.298(4) . ?
Pt1 Cl2 2.309(4) . ?
C45B C46B 1.540(19) . ?
C46B O3B 1.443(18) . ?
C46A O3A 1.412(18) . ?
C46A C45A 1.546(19) . ?
C47B C48B 1.492(19) . ?
C48B O4B 1.402(19) . ?
Cl4A C47A 1.79(2) . ?
C47A C48A 1.55(2) . ?
C48A Cl5A 1.77(2) . ?
C49A C50A 1.572(19) . ?
C50A O6A 1.505(19) . ?
C49B C50B 1.542(19) . ?
C50B O6B 1.447(19) . ?

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
C6 C1 C2 121.5(10) . . ?
C6 C1 N1 120.4(10) . . ?
C2 C1 N1 118.0(10) . . ?
C3 C2 C1 116.9(10) . . ?
C3 C2 C11 118.1(10) . . ?
C1 C2 C11 124.9(10) . . ?
C4 C3 C2 123.0(11) . . ?
C5 C4 C3 117.4(11) . . ?
C5 C4 C7 120.2(11) . . ?
C3 C4 C7 122.4(11) . . ?
C4 C5 C6 122.1(12) . . ?
C1 C6 C5 118.9(11) . . ?
C1 C6 C38 122.7(11) . . ?
C5 C6 C38 118.2(11) . . ?
C10 C7 C9 109.3(11) . . ?
C10 C7 C8 109.3(12) . . ?
C9 C7 C8 108.6(12) . . ?
C10 C7 C4 108.3(11) . . ?
C9 C7 C4 112.3(11) . . ?
C8 C7 C4 109.0(10) . . ?
C1 N1 Pt1 118.5(7) . . ?
C17 C11 C2 110.4(9) . . ?
C17 C12 C13 121.9(10) . . ?
C17 C12 O1 118.5(10) . . ?
C13 C12 O1 119.5(10) . . ?
C14 C13 C12 118.1(10) . . ?
C14 C13 C22 119.9(10) . . ?
C12 C13 C22 122.1(10) . . ?
C13 C14 C15 123.7(11) . . ?
C14 C15 C16 114.3(10) . . ?
C14 C15 C18 122.5(11) . . ?
C16 C15 C18 123.2(11) . . ?
C17 C16 C15 123.8(10) . . ?
C16 C17 C12 118.1(10) . . ?
C16 C17 C11 120.1(10) . . ?
C12 C17 C11 121.7(10) . . ?
C21 C18 C15 114.8(12) . . ?
C21 C18 C19 111.1(13) . . ?
C15 C18 C19 110.4(11) . . ?
C21 C18 C20 108.0(13) . . ?
C15 C18 C20 107.3(12) . . ?
C19 C18 C20 104.6(13) . . ?
C28 C22 C13 112.0(8) . . ?
C28 C23 C24 124.6(10) . . ?
C28 C23 N2 118.1(10) . . ?
C24 C23 N2 117.3(10) . . ?
C23 C24 C25 116.2(10) . . ?
C23 C24 C30 124.4(10) . . ?
C25 C24 C30 119.5(10) . . ?
C24 C25 C26 123.6(10) . . ?
C27 C26 C25 117.2(11) . . ?
C27 C26 C29 123.7(10) . . ?
C25 C26 C29 119.0(10) . . ?
C26 C27 C28 121.7(11) . . ?
C23 C28 C27 116.6(11) . . ?
C23 C28 C22 124.4(10) . . ?
C27 C28 C22 119.0(10) . . ?
C40A C29 C26 117.7(17) . . ?
C39B C29 C26 114.0(17) . . ?
C40A C29 C39A 110.0(19) . . ?
C26 C29 C39A 112.2(15) . . ?
C39B C29 C41B 108(2) . . ?
C26 C29 C41B 118(2) . . ?
C39B C29 C40B 111(2) . . ?
C26 C29 C40B 102(2) . . ?
C41B C29 C40B 103(3) . . ?
C40A C29 C41A 104(2) . . ?
C26 C29 C41A 105.4(15) . . ?
C39A C29 C41A 106.8(18) . . ?
C36 C30 C24 109.7(9) . . ?
C36 C31 C32 121.9(11) . . ?
C36 C31 O2 119.5(10) . . ?
C32 C31 O2 118.7(10) . . ?
C33 C32 C31 117.5(11) . . ?
C33 C32 C38 121.4(11) . . ?
C31 C32 C38 121.0(10) . . ?
C32 C33 C34 124.1(12) . . ?
C33 C34 C35 115.1(11) . . ?
C33 C34 C37 120.9(12) . . ?
C35 C34 C37 124.0(11) . . ?
C36 C35 C34 123.2(11) . . ?
C31 C36 C35 118.0(12) . . ?
C31 C36 C30 122.7(11) . . ?
C35 C36 C30 119.1(11) . . ?
C43A C37 C42A 115(2) . . ?
C43A C37 C34 111.1(19) . . ?
C42A C37 C34 113.7(16) . . ?
C44B C37 C34 117(2) . . ?
C44B C37 C43B 108(3) . . ?
C34 C37 C43B 104(2) . . ?
C44B C37 C42B 101(3) . . ?
C34 C37 C42B 112.7(16) . . ?
C43B C37 C42B 113(3) . . ?
C43A C37 C44A 96(2) . . ?
C42A C37 C44A 109(2) . . ?
C34 C37 C44A 110.4(16) . . ?
C6 C38 C32 111.2(9) . . ?
N1 Pt1 Cl1 92.4(3) . . ?
N1 Pt1 Cl3 87.4(3) . . ?
Cl1 Pt1 Cl3 178.9(2) . . ?
N1 Pt1 Cl2 178.1(3) . . ?
Cl1 Pt1 Cl2 89.51(13) . . ?
Cl3 Pt1 Cl2 90.63(14) . . ?
O3B C46B C45B 109(3) . . ?
O3A C46A C45A 113(3) . . ?
O4B C48B C47B 130(4) . . ?
C48A C47A Cl4A 100(2) . . ?
C47A C48A Cl5A 100(2) . . ?
O6A C50A C49A 135(4) . . ?
O6B C50B C49B 144(4) . . ?

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 -2.4(15) . . . . ?
N1 C1 C2 C3 174.8(9) . . . . ?
C6 C1 C2 C11 174.6(10) . . . . ?
N1 C1 C2 C11 -8.3(16) . . . . ?
C1 C2 C3 C4 0.2(16) . . . . ?
C11 C2 C3 C4 -177.0(10) . . . . ?
C2 C3 C4 C5 2.2(16) . . . . ?
C2 C3 C4 C7 -177.9(11) . . . . ?
C3 C4 C5 C6 -2.6(17) . . . . ?
C7 C4 C5 C6 177.5(11) . . . . ?
C2 C1 C6 C5 2.1(16) . . . . ?
N1 C1 C6 C5 -175.0(10) . . . . ?
C2 C1 C6 C38 -174.6(10) . . . . ?
N1 C1 C6 C38 8.3(15) . . . . ?
C4 C5 C6 C1 0.5(17) . . . . ?
C4 C5 C6 C38 177.3(10) . . . . ?
C5 C4 C7 C10 -61.9(15) . . . . ?
C3 C4 C7 C10 118.2(13) . . . . ?
C5 C4 C7 C9 177.3(11) . . . . ?
C3 C4 C7 C9 -2.6(16) . . . . ?
C5 C4 C7 C8 56.9(15) . . . . ?
C3 C4 C7 C8 -123.0(13) . . . . ?
C6 C1 N1 Pt1 94.8(11) . . . . ?
C2 C1 N1 Pt1 -82.4(11) . . . . ?
C3 C2 C11 C17 81.6(13) . . . . ?
C1 C2 C11 C17 -95.3(13) . . . . ?
C17 C12 C13 C14 -5.6(16) . . . . ?
O1 C12 C13 C14 177.2(9) . . . . ?
C17 C12 C13 C22 173.8(10) . . . . ?
O1 C12 C13 C22 -3.3(15) . . . . ?
C12 C13 C14 C15 2.3(17) . . . . ?
C22 C13 C14 C15 -177.2(10) . . . . ?
C13 C14 C15 C16 1.2(17) . . . . ?
C13 C14 C15 C18 -176.3(12) . . . . ?
C14 C15 C16 C17 -1.6(17) . . . . ?
C18 C15 C16 C17 175.9(12) . . . . ?
C15 C16 C17 C12 -1.5(17) . . . . ?
C15 C16 C17 C11 176.2(10) . . . . ?
C13 C12 C17 C16 5.3(16) . . . . ?
O1 C12 C17 C16 -177.5(9) . . . . ?
C13 C12 C17 C11 -172.4(10) . . . . ?
O1 C12 C17 C11 4.8(15) . . . . ?
C2 C11 C17 C16 -88.0(12) . . . . ?
C2 C11 C17 C12 89.6(12) . . . . ?
C14 C15 C18 C21 -176.3(13) . . . . ?
C16 C15 C18 C21 6(2) . . . . ?
C14 C15 C18 C19 -49.8(18) . . . . ?
C16 C15 C18 C19 132.9(14) . . . . ?
C14 C15 C18 C20 63.6(15) . . . . ?
C16 C15 C18 C20 -113.7(14) . . . . ?
C14 C13 C22 C28 89.5(12) . . . . ?
C12 C13 C22 C28 -90.0(12) . . . . ?
C28 C23 C24 C25 -2.7(16) . . . . ?
N2 C23 C24 C25 178.4(9) . . . . ?
C28 C23 C24 C30 176.3(10) . . . . ?
N2 C23 C24 C30 -2.6(15) . . . . ?
C23 C24 C25 C26 2.2(16) . . . . ?
C30 C24 C25 C26 -176.9(10) . . . . ?
C24 C25 C26 C27 -1.2(17) . . . . ?
C24 C25 C26 C29 -179.3(11) . . . . ?
C25 C26 C27 C28 0.7(17) . . . . ?
C29 C26 C27 C28 178.6(11) . . . . ?
C24 C23 C28 C27 2.2(16) . . . . ?
N2 C23 C28 C27 -178.9(9) . . . . ?
C24 C23 C28 C22 -178.8(10) . . . . ?
N2 C23 C28 C22 0.1(15) . . . . ?
C26 C27 C28 C23 -1.1(16) . . . . ?
C26 C27 C28 C22 179.8(10) . . . . ?
C13 C22 C28 C23 91.4(12) . . . . ?
C13 C22 C28 C27 -89.6(12) . . . . ?
C27 C26 C29 C40A -130(2) . . . . ?
C25 C26 C29 C40A 48(2) . . . . ?
C27 C26 C29 C39B 19(2) . . . . ?
C25 C26 C29 C39B -163.3(17) . . . . ?
C27 C26 C29 C39A -1(2) . . . . ?
C25 C26 C29 C39A 176.8(15) . . . . ?
C27 C26 C29 C41B 147(2) . . . . ?
C25 C26 C29 C41B -35(3) . . . . ?
C27 C26 C29 C40B -101(2) . . . . ?
C25 C26 C29 C40B 77(2) . . . . ?
C27 C26 C29 C41A 114.7(18) . . . . ?
C25 C26 C29 C41A -67.3(18) . . . . ?
C23 C24 C30 C36 -91.0(13) . . . . ?
C25 C24 C30 C36 87.9(12) . . . . ?
C36 C31 C32 C33 -1.9(17) . . . . ?
O2 C31 C32 C33 179.1(10) . . . . ?
C36 C31 C32 C38 174.6(10) . . . . ?
O2 C31 C32 C38 -4.4(15) . . . . ?
C31 C32 C33 C34 0.4(18) . . . . ?
C38 C32 C33 C34 -176.0(11) . . . . ?
C32 C33 C34 C35 -0.3(19) . . . . ?
C32 C33 C34 C37 -179.4(12) . . . . ?
C33 C34 C35 C36 1.6(19) . . . . ?
C37 C34 C35 C36 -179.3(12) . . . . ?
C32 C31 C36 C35 3.1(16) . . . . ?
O2 C31 C36 C35 -177.9(10) . . . . ?
C32 C31 C36 C30 -173.4(10) . . . . ?
O2 C31 C36 C30 5.6(16) . . . . ?
C34 C35 C36 C31 -3.0(18) . . . . ?
C34 C35 C36 C30 173.7(11) . . . . ?
C24 C30 C36 C31 91.8(13) . . . . ?
C24 C30 C36 C35 -84.7(13) . . . . ?
C33 C34 C37 C43A 53(2) . . . . ?
C35 C34 C37 C43A -127(2) . . . . ?
C33 C34 C37 C42A -176.3(17) . . . . ?
C35 C34 C37 C42A 5(2) . . . . ?
C33 C34 C37 C44B -33(3) . . . . ?
C35 C34 C37 C44B 148(3) . . . . ?
C33 C34 C37 C43B 86(3) . . . . ?
C35 C34 C37 C43B -93(3) . . . . ?
C33 C34 C37 C42B -150.4(18) . . . . ?
C35 C34 C37 C42B 31(2) . . . . ?
C33 C34 C37 C44A -53(2) . . . . ?
C35 C34 C37 C44A 127.8(19) . . . . ?
C1 C6 C38 C32 94.0(12) . . . . ?
C5 C6 C38 C32 -82.7(12) . . . . ?
C33 C32 C38 C6 85.8(13) . . . . ?
C31 C32 C38 C6 -90.5(13) . . . . ?
Cl4A C47A C48A Cl5A -92(5) . . . . ?

_refine_diff_density_max         3.901
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.210


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
