# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1solv
_database_code_depnum_ccdc_archive 'CCDC 1554852'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 I2 N3 O8 Pd, 0.75 (C H2 Cl2)'
_chemical_formula_sum            'C30.75 H32.50 Cl1.50 I2 N3 O8 Pd'
_chemical_formula_weight         985.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0140 0.9845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4630 1.7726 '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'
Cl Cl 0.1456 0.1550 '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                   10.929(2)
_cell_length_b                   15.041(3)
_cell_length_c                   21.431(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90
_cell_volume                     3514.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1140
_cell_measurement_theta_min      1.630
_cell_measurement_theta_max      27.419

_exptl_crystal_description       'Thin rod'
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             1918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.322
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.955

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker, 2012)'
_exptl_absorpt_special_details   
;
SADABS was used to perform the Absorption correction.
Parameters refinement is based on 70889 reflections.
Ratio of minimum to maximum apparent transmission: 1.303
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52503
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8252
_reflns_number_gt                7003
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  enCIFer/publCIF


_refine_special_details          
;        
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq (for methyl groups). Anisotropic 
thermal motion modeling has then been applied to atoms with occupancy 
not less than 50%. Geometric restrains (DFIX, DANG) have been used 
to model disordered fragments.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+34.0717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8252
_refine_ls_number_parameters     443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_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
Pd_1 Pd 0.12339(5) 0.63957(3) 0.19973(3) 0.02984(14) Uani 1 1 d . . . . .
I1_1 I 0.27878(5) 0.63700(3) 0.11156(3) 0.04063(15) Uani 1 1 d . . . . .
I2_1 I -0.06568(4) 0.67117(3) 0.26436(2) 0.03448(14) Uani 1 1 d . . . . .
CAG_2 C 0.4430(8) 0.3996(6) 0.3982(4) 0.048(2) Uani 1 1 d . . . . .
HAG1_2 H 0.419773 0.366404 0.359848 0.072 Uiso 1 1 calc R U . . .
HAG2_2 H 0.369535 0.412469 0.420331 0.072 Uiso 1 1 calc R U . . .
HAG3_2 H 0.500151 0.363920 0.425169 0.072 Uiso 1 1 calc R U . . .
CAA_2 C 0.5034(6) 0.4848(5) 0.3819(4) 0.0381(16) Uani 1 1 d . . . . .
CAB_2 C 0.5905(7) 0.5220(6) 0.4251(4) 0.0444(18) Uani 1 1 d . . . . .
HAB_2 H 0.603341 0.496055 0.465417 0.053 Uiso 1 1 calc R U . . .
CAC_2 C 0.6593(7) 0.5967(6) 0.4102(5) 0.047(2) Uani 1 1 d . . . . .
CAH_2 C 0.7588(9) 0.6329(8) 0.4565(6) 0.068(3) Uani 1 1 d . . . . .
HAH1_2 H 0.724267 0.679580 0.481881 0.102 Uiso 1 1 calc R U . . .
HAH2_2 H 0.825525 0.657650 0.433661 0.102 Uiso 1 1 calc R U . . .
HAH3_2 H 0.790677 0.584696 0.483804 0.102 Uiso 1 1 calc R U . . .
CAD_2 C 0.6385(7) 0.6333(5) 0.3512(5) 0.0448(19) Uani 1 1 d . . . . .
HAD_2 H 0.686137 0.683124 0.340523 0.054 Uiso 1 1 calc R U . . .
CAE_2 C 0.5512(7) 0.6007(4) 0.3070(4) 0.0400(17) Uani 1 1 d . . . . .
CAI_2 C 0.5398(7) 0.6396(5) 0.2430(5) 0.049(2) Uani 1 1 d . . . . .
HAI1_2 H 0.601386 0.612869 0.217606 0.073 Uiso 1 1 calc R U . . .
HAI2_2 H 0.552945 0.703977 0.245552 0.073 Uiso 1 1 calc R U . . .
HAI3_2 H 0.457635 0.627517 0.223566 0.073 Uiso 1 1 calc R U . . .
CAF_2 C 0.4829(6) 0.5267(4) 0.3249(4) 0.0349(15) Uani 1 1 d . . . . .
NBE_2 N 0.3894(5) 0.4910(3) 0.2794(3) 0.0308(12) Uani 1 1 d . . . . .
CBF_2 C 0.4104(7) 0.4392(4) 0.2280(4) 0.0360(15) Uani 1 1 d . . . . .
HBF_2 H 0.488168 0.423202 0.214185 0.043 Uiso 1 1 calc R U . . .
CBG_2 C 0.2995(7) 0.4155(4) 0.2008(4) 0.0365(15) Uani 1 1 d . . . . .
HBG_2 H 0.285154 0.380358 0.164227 0.044 Uiso 1 1 calc R U . . .
NBH_2 N 0.2118(5) 0.4516(3) 0.2359(3) 0.0304(12) Uani 1 1 d . . . . .
CBO_2 C 0.0771(6) 0.4373(4) 0.2266(3) 0.0309(14) Uani 1 1 d . . . . .
HBO1_2 H 0.036593 0.473592 0.257799 0.037 Uiso 1 1 calc R U . . .
HBO2_2 H 0.059662 0.374136 0.235473 0.037 Uiso 1 1 calc R U . . .
CBJ_2 C 0.0198(6) 0.4596(4) 0.1627(4) 0.0332(15) Uani 1 1 d . . . . .
NBK_2 N 0.0196(5) 0.5451(4) 0.1440(3) 0.0318(12) Uani 1 1 d . . . . .
CBL_2 C -0.0378(7) 0.5664(4) 0.0899(4) 0.0379(16) Uani 1 1 d . . . . .
HBL_2 H -0.034767 0.626383 0.076239 0.046 Uiso 1 1 calc R U . . .
CBM_2 C -0.1024(8) 0.5051(5) 0.0518(4) 0.0457(19) Uani 1 1 d . . . . .
HBM_2 H -0.147234 0.523272 0.014428 0.055 Uiso 1 1 calc R U . . .
CBN_2 C -0.0994(8) 0.4168(5) 0.0700(4) 0.0444(18) Uani 1 1 d . . . . .
HBN_2 H -0.139080 0.372609 0.044140 0.053 Uiso 1 1 calc R U . . .
CBI_2 C -0.0375(8) 0.3936(5) 0.1265(4) 0.0407(17) Uani 1 1 d . . . . .
HBI_2 H -0.034660 0.333400 0.139969 0.049 Uiso 1 1 calc R U . . .
CBD_2 C 0.2655(6) 0.4982(4) 0.2839(4) 0.0290(13) Uani 1 1 d . . . . .
CAJ_2 C 0.2051(6) 0.5362(4) 0.3362(4) 0.0297(13) Uani 1 1 d . . . . .
CAZ_2 C 0.1262(6) 0.4734(4) 0.3705(4) 0.0315(14) Uani 1 1 d . . . . .
OBC_2 O 0.0436(5) 0.4954(3) 0.4012(3) 0.0382(11) Uani 1 1 d . . . . .
OBA_2 O 0.1552(5) 0.3886(3) 0.3580(3) 0.0337(10) Uani 1 1 d . . . . .
CBB_2 C 0.0779(7) 0.3218(4) 0.3845(4) 0.0369(16) Uani 1 1 d . . . . .
HBB1_2 H 0.079561 0.329632 0.429986 0.055 Uiso 1 1 calc R U . . .
HBB2_2 H 0.108483 0.262375 0.375055 0.055 Uiso 1 1 calc R U . . .
HBB3_2 H -0.006520 0.328181 0.366444 0.055 Uiso 1 1 calc R U . . .
CAK_2 C 0.2161(6) 0.6216(4) 0.3556(3) 0.0304(13) Uani 1 1 d . . . . .
CAV_2 C 0.1710(6) 0.6474(4) 0.4173(4) 0.0338(15) Uani 1 1 d . . . . .
OAW_2 O 0.0988(5) 0.7077(3) 0.4226(3) 0.0414(12) Uani 1 1 d . . . . .
OAX_2 O 0.2183(5) 0.5986(3) 0.4645(3) 0.0360(11) Uani 1 1 d . . . . .
CAY_2 C 0.1663(8) 0.6159(6) 0.5235(4) 0.0463(18) Uani 1 1 d . . . . .
HAY1_2 H 0.163602 0.680154 0.530748 0.069 Uiso 1 1 calc R U . . .
HAY2_2 H 0.216962 0.587529 0.557414 0.069 Uiso 1 1 calc R U . . .
HAY3_2 H 0.082891 0.591630 0.522374 0.069 Uiso 1 1 calc R U . . .
CAL_2 C 0.2278(6) 0.7152(4) 0.2583(4) 0.0324(14) Uani 1 1 d . . . . .
CAR_2 C 0.2698(6) 0.8003(4) 0.2301(3) 0.0303(13) Uani 1 1 d . . . . .
OAS_2 O 0.3695(5) 0.8128(3) 0.2119(3) 0.0427(13) Uani 1 1 d . . . . .
OAT_2 O 0.1787(4) 0.8601(3) 0.2247(3) 0.0352(11) Uani 1 1 d . . . . .
CAU_2 C 0.2141(7) 0.9468(4) 0.2026(4) 0.0396(17) Uani 1 1 d . . . . .
HAU1_2 H 0.252808 0.981097 0.237494 0.059 Uiso 1 1 calc R U . . .
HAU2_2 H 0.141232 0.978461 0.185035 0.059 Uiso 1 1 calc R U . . .
HAU3_2 H 0.272359 0.939588 0.170157 0.059 Uiso 1 1 calc R U . . .
CAM_2 C 0.2631(6) 0.6976(4) 0.3185(4) 0.0303(14) Uani 1 1 d . . . . .
CAN_2 C 0.3396(6) 0.7623(4) 0.3567(4) 0.0344(15) Uani 1 1 d . . . . .
OAQ_2 O 0.3581(6) 0.8394(3) 0.3434(3) 0.0478(15) Uani 1 1 d . . . . .
OAO_2 O 0.3861(5) 0.7249(3) 0.4096(3) 0.0380(11) Uani 1 1 d . . . . .
CAP_2 C 0.4571(8) 0.7817(6) 0.4529(4) 0.048(2) Uani 1 1 d . . . . .
HAP1_2 H 0.524876 0.808208 0.431748 0.072 Uiso 1 1 calc R U . . .
HAP2_2 H 0.490014 0.746414 0.488651 0.072 Uiso 1 1 calc R U . . .
HAP3_2 H 0.404410 0.828938 0.467570 0.072 Uiso 1 1 calc R U . . .
CA_3 C -0.3984(16) 0.5533(6) 0.0880(3) 0.048(4) Uani 0.5 1 d D . P A 1
H1A_3 H -0.339722 0.513767 0.111864 0.058 Uiso 0.5 1 calc R U P A 1
H2A_3 H -0.476319 0.553391 0.108948 0.058 Uiso 0.5 1 calc R U P A 1
Cl1A_3 Cl -0.4249(5) 0.5131(3) 0.0091(3) 0.0654(13) Uani 0.5 1 d D . P A 1
Cl2A_3 Cl -0.3373(4) 0.6644(3) 0.0864(2) 0.0522(10) Uani 0.5 1 d D . P A 1
Cl1B_3 Cl -0.3009(10) 0.6706(7) 0.0407(5) 0.063(2) Uiso 0.25 1 d D . P B 2
CB_3 C -0.346(6) 0.6428(7) 0.1178(11) 0.083(17) Uiso 0.25 1 d D . P B 2
H1B_3 H -0.284767 0.666878 0.149810 0.099 Uiso 0.25 1 calc R U P B 2
H2B_3 H -0.426340 0.669692 0.124444 0.099 Uiso 0.25 1 calc R U P B 2
Cl2B_3 Cl -0.3545(10) 0.5237(6) 0.1254(4) 0.060(2) Uiso 0.25 1 d D . P B 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
Pd_1 CAL_2 1.993(7) . ?
Pd_1 NBK_2 2.131(5) . ?
Pd_1 I2_1 2.6103(10) . ?
Pd_1 I1_1 2.6275(11) . ?
CAG_2 CAA_2 1.494(11) . ?
CAG_2 HAG1_2 0.9800 . ?
CAG_2 HAG2_2 0.9800 . ?
CAG_2 HAG3_2 0.9800 . ?
CAA_2 CAF_2 1.380(12) . ?
CAA_2 CAB_2 1.397(11) . ?
CAB_2 CAC_2 1.401(12) . ?
CAB_2 HAB_2 0.9500 . ?
CAC_2 CAD_2 1.383(14) . ?
CAC_2 CAH_2 1.520(12) . ?
CAH_2 HAH1_2 0.9800 . ?
CAH_2 HAH2_2 0.9800 . ?
CAH_2 HAH3_2 0.9800 . ?
CAD_2 CAE_2 1.386(11) . ?
CAD_2 HAD_2 0.9500 . ?
CAE_2 CAF_2 1.408(10) . ?
CAE_2 CAI_2 1.490(13) . ?
CAI_2 HAI1_2 0.9800 . ?
CAI_2 HAI2_2 0.9800 . ?
CAI_2 HAI3_2 0.9800 . ?
CAF_2 NBE_2 1.465(9) . ?
NBE_2 CBD_2 1.369(8) . ?
NBE_2 CBF_2 1.381(9) . ?
CBF_2 CBG_2 1.355(11) . ?
CBF_2 HBF_2 0.9500 . ?
CBG_2 NBH_2 1.371(9) . ?
CBG_2 HBG_2 0.9500 . ?
NBH_2 CBD_2 1.344(9) . ?
NBH_2 CBO_2 1.488(8) . ?
CBO_2 CBJ_2 1.504(10) . ?
CBO_2 HBO1_2 0.9900 . ?
CBO_2 HBO2_2 0.9900 . ?
CBJ_2 NBK_2 1.347(8) . ?
CBJ_2 CBI_2 1.383(10) . ?
NBK_2 CBL_2 1.319(10) . ?
CBL_2 CBM_2 1.391(11) . ?
CBL_2 HBL_2 0.9500 . ?
CBM_2 CBN_2 1.383(10) . ?
CBM_2 HBM_2 0.9500 . ?
CBN_2 CBI_2 1.389(12) . ?
CBN_2 HBN_2 0.9500 . ?
CBI_2 HBI_2 0.9500 . ?
CBD_2 CAJ_2 1.458(10) . ?
CAJ_2 CAK_2 1.354(9) . ?
CAJ_2 CAZ_2 1.504(9) . ?
CAZ_2 OBC_2 1.201(9) . ?
CAZ_2 OBA_2 1.344(8) . ?
OBA_2 CBB_2 1.454(8) . ?
CBB_2 HBB1_2 0.9800 . ?
CBB_2 HBB2_2 0.9800 . ?
CBB_2 HBB3_2 0.9800 . ?
CAK_2 CAM_2 1.503(9) . ?
CAK_2 CAV_2 1.496(11) . ?
CAV_2 OAW_2 1.214(9) . ?
CAV_2 OAX_2 1.324(9) . ?
OAX_2 CAY_2 1.446(10) . ?
CAY_2 HAY1_2 0.9800 . ?
CAY_2 HAY2_2 0.9800 . ?
CAY_2 HAY3_2 0.9800 . ?
CAL_2 CAM_2 1.347(11) . ?
CAL_2 CAR_2 1.500(9) . ?
CAR_2 OAS_2 1.199(9) . ?
CAR_2 OAT_2 1.340(8) . ?
OAT_2 CAU_2 1.451(8) . ?
CAU_2 HAU1_2 0.9800 . ?
CAU_2 HAU2_2 0.9800 . ?
CAU_2 HAU3_2 0.9800 . ?
CAM_2 CAN_2 1.490(10) . ?
CAN_2 OAQ_2 1.215(8) . ?
CAN_2 OAO_2 1.333(9) . ?
OAO_2 CAP_2 1.446(9) . ?
CAP_2 HAP1_2 0.9800 . ?
CAP_2 HAP2_2 0.9800 . ?
CAP_2 HAP3_2 0.9800 . ?
CA_3 Cl1A_3 1.800(4) . ?
CA_3 Cl2A_3 1.801(4) . ?
CA_3 H1A_3 0.9900 . ?
CA_3 H2A_3 0.9900 . ?
Cl1A_3 Cl1A_3 1.707(10) 3_465 ?
Cl1B_3 CB_3 1.803(4) . ?
CB_3 Cl2B_3 1.803(4) . ?
CB_3 H1B_3 0.9900 . ?
CB_3 H2B_3 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
CAL_2 Pd_1 NBK_2 172.9(2) . . ?
CAL_2 Pd_1 I2_1 90.1(2) . . ?
NBK_2 Pd_1 I2_1 90.49(16) . . ?
CAL_2 Pd_1 I1_1 95.2(2) . . ?
NBK_2 Pd_1 I1_1 86.15(17) . . ?
I2_1 Pd_1 I1_1 163.65(3) . . ?
CAA_2 CAG_2 HAG1_2 109.5 . . ?
CAA_2 CAG_2 HAG2_2 109.5 . . ?
HAG1_2 CAG_2 HAG2_2 109.5 . . ?
CAA_2 CAG_2 HAG3_2 109.5 . . ?
HAG1_2 CAG_2 HAG3_2 109.5 . . ?
HAG2_2 CAG_2 HAG3_2 109.5 . . ?
CAF_2 CAA_2 CAB_2 117.6(7) . . ?
CAF_2 CAA_2 CAG_2 123.5(7) . . ?
CAB_2 CAA_2 CAG_2 118.7(8) . . ?
CAA_2 CAB_2 CAC_2 121.5(9) . . ?
CAA_2 CAB_2 HAB_2 119.2 . . ?
CAC_2 CAB_2 HAB_2 119.2 . . ?
CAD_2 CAC_2 CAB_2 118.1(8) . . ?
CAD_2 CAC_2 CAH_2 121.2(9) . . ?
CAB_2 CAC_2 CAH_2 120.6(9) . . ?
CAC_2 CAH_2 HAH1_2 109.5 . . ?
CAC_2 CAH_2 HAH2_2 109.5 . . ?
HAH1_2 CAH_2 HAH2_2 109.5 . . ?
CAC_2 CAH_2 HAH3_2 109.5 . . ?
HAH1_2 CAH_2 HAH3_2 109.5 . . ?
HAH2_2 CAH_2 HAH3_2 109.5 . . ?
CAC_2 CAD_2 CAE_2 123.0(8) . . ?
CAC_2 CAD_2 HAD_2 118.5 . . ?
CAE_2 CAD_2 HAD_2 118.5 . . ?
CAD_2 CAE_2 CAF_2 116.5(8) . . ?
CAD_2 CAE_2 CAI_2 120.0(7) . . ?
CAF_2 CAE_2 CAI_2 123.3(7) . . ?
CAE_2 CAI_2 HAI1_2 109.5 . . ?
CAE_2 CAI_2 HAI2_2 109.5 . . ?
HAI1_2 CAI_2 HAI2_2 109.5 . . ?
CAE_2 CAI_2 HAI3_2 109.5 . . ?
HAI1_2 CAI_2 HAI3_2 109.5 . . ?
HAI2_2 CAI_2 HAI3_2 109.5 . . ?
CAA_2 CAF_2 CAE_2 123.1(7) . . ?
CAA_2 CAF_2 NBE_2 119.0(6) . . ?
CAE_2 CAF_2 NBE_2 117.9(7) . . ?
CBD_2 NBE_2 CBF_2 108.7(6) . . ?
CBD_2 NBE_2 CAF_2 124.9(6) . . ?
CBF_2 NBE_2 CAF_2 126.3(6) . . ?
CBG_2 CBF_2 NBE_2 107.3(6) . . ?
CBG_2 CBF_2 HBF_2 126.4 . . ?
NBE_2 CBF_2 HBF_2 126.4 . . ?
CBF_2 CBG_2 NBH_2 107.4(7) . . ?
CBF_2 CBG_2 HBG_2 126.3 . . ?
NBH_2 CBG_2 HBG_2 126.3 . . ?
CBD_2 NBH_2 CBG_2 109.9(6) . . ?
CBD_2 NBH_2 CBO_2 123.6(6) . . ?
CBG_2 NBH_2 CBO_2 126.3(6) . . ?
NBH_2 CBO_2 CBJ_2 115.8(6) . . ?
NBH_2 CBO_2 HBO1_2 108.3 . . ?
CBJ_2 CBO_2 HBO1_2 108.3 . . ?
NBH_2 CBO_2 HBO2_2 108.3 . . ?
CBJ_2 CBO_2 HBO2_2 108.3 . . ?
HBO1_2 CBO_2 HBO2_2 107.4 . . ?
NBK_2 CBJ_2 CBI_2 121.8(7) . . ?
NBK_2 CBJ_2 CBO_2 118.4(6) . . ?
CBI_2 CBJ_2 CBO_2 119.7(6) . . ?
CBL_2 NBK_2 CBJ_2 118.9(6) . . ?
CBL_2 NBK_2 Pd_1 122.2(4) . . ?
CBJ_2 NBK_2 Pd_1 118.7(5) . . ?
NBK_2 CBL_2 CBM_2 123.1(7) . . ?
NBK_2 CBL_2 HBL_2 118.5 . . ?
CBM_2 CBL_2 HBL_2 118.5 . . ?
CBN_2 CBM_2 CBL_2 118.1(8) . . ?
CBN_2 CBM_2 HBM_2 121.0 . . ?
CBL_2 CBM_2 HBM_2 121.0 . . ?
CBM_2 CBN_2 CBI_2 119.1(7) . . ?
CBM_2 CBN_2 HBN_2 120.4 . . ?
CBI_2 CBN_2 HBN_2 120.4 . . ?
CBJ_2 CBI_2 CBN_2 118.8(7) . . ?
CBJ_2 CBI_2 HBI_2 120.6 . . ?
CBN_2 CBI_2 HBI_2 120.6 . . ?
NBH_2 CBD_2 NBE_2 106.6(6) . . ?
NBH_2 CBD_2 CAJ_2 126.5(6) . . ?
NBE_2 CBD_2 CAJ_2 126.1(6) . . ?
CAK_2 CAJ_2 CBD_2 124.9(6) . . ?
CAK_2 CAJ_2 CAZ_2 119.3(7) . . ?
CBD_2 CAJ_2 CAZ_2 115.8(5) . . ?
OBC_2 CAZ_2 OBA_2 124.6(6) . . ?
OBC_2 CAZ_2 CAJ_2 124.9(6) . . ?
OBA_2 CAZ_2 CAJ_2 110.3(6) . . ?
CAZ_2 OBA_2 CBB_2 115.3(6) . . ?
OBA_2 CBB_2 HBB1_2 109.5 . . ?
OBA_2 CBB_2 HBB2_2 109.5 . . ?
HBB1_2 CBB_2 HBB2_2 109.5 . . ?
OBA_2 CBB_2 HBB3_2 109.5 . . ?
HBB1_2 CBB_2 HBB3_2 109.5 . . ?
HBB2_2 CBB_2 HBB3_2 109.5 . . ?
CAJ_2 CAK_2 CAM_2 126.0(7) . . ?
CAJ_2 CAK_2 CAV_2 119.3(6) . . ?
CAM_2 CAK_2 CAV_2 114.7(6) . . ?
OAW_2 CAV_2 OAX_2 124.4(7) . . ?
OAW_2 CAV_2 CAK_2 122.1(7) . . ?
OAX_2 CAV_2 CAK_2 113.4(6) . . ?
CAV_2 OAX_2 CAY_2 114.3(6) . . ?
OAX_2 CAY_2 HAY1_2 109.5 . . ?
OAX_2 CAY_2 HAY2_2 109.5 . . ?
HAY1_2 CAY_2 HAY2_2 109.5 . . ?
OAX_2 CAY_2 HAY3_2 109.5 . . ?
HAY1_2 CAY_2 HAY3_2 109.5 . . ?
HAY2_2 CAY_2 HAY3_2 109.5 . . ?
CAM_2 CAL_2 CAR_2 118.6(6) . . ?
CAM_2 CAL_2 Pd_1 127.2(5) . . ?
CAR_2 CAL_2 Pd_1 114.3(5) . . ?
OAS_2 CAR_2 OAT_2 123.6(6) . . ?
OAS_2 CAR_2 CAL_2 125.2(6) . . ?
OAT_2 CAR_2 CAL_2 111.2(6) . . ?
CAR_2 OAT_2 CAU_2 114.7(5) . . ?
OAT_2 CAU_2 HAU1_2 109.5 . . ?
OAT_2 CAU_2 HAU2_2 109.5 . . ?
HAU1_2 CAU_2 HAU2_2 109.5 . . ?
OAT_2 CAU_2 HAU3_2 109.5 . . ?
HAU1_2 CAU_2 HAU3_2 109.5 . . ?
HAU2_2 CAU_2 HAU3_2 109.5 . . ?
CAL_2 CAM_2 CAK_2 124.7(6) . . ?
CAL_2 CAM_2 CAN_2 120.7(6) . . ?
CAK_2 CAM_2 CAN_2 113.9(6) . . ?
OAQ_2 CAN_2 OAO_2 122.8(7) . . ?
OAQ_2 CAN_2 CAM_2 126.2(7) . . ?
OAO_2 CAN_2 CAM_2 111.0(6) . . ?
CAN_2 OAO_2 CAP_2 116.9(6) . . ?
OAO_2 CAP_2 HAP1_2 109.5 . . ?
OAO_2 CAP_2 HAP2_2 109.5 . . ?
HAP1_2 CAP_2 HAP2_2 109.5 . . ?
OAO_2 CAP_2 HAP3_2 109.5 . . ?
HAP1_2 CAP_2 HAP3_2 109.5 . . ?
HAP2_2 CAP_2 HAP3_2 109.5 . . ?
Cl1A_3 CA_3 Cl2A_3 109.2(3) . . ?
Cl1A_3 CA_3 H1A_3 109.8 . . ?
Cl2A_3 CA_3 H1A_3 109.8 . . ?
Cl1A_3 CA_3 H2A_3 109.8 . . ?
Cl2A_3 CA_3 H2A_3 109.8 . . ?
H1A_3 CA_3 H2A_3 108.3 . . ?
Cl1A_3 Cl1A_3 CA_3 112.4(7) 3_465 . ?
Cl2B_3 CB_3 Cl1B_3 109.4(3) . . ?
Cl2B_3 CB_3 H1B_3 109.8 . . ?
Cl1B_3 CB_3 H1B_3 109.8 . . ?
Cl2B_3 CB_3 H2B_3 109.8 . . ?
Cl1B_3 CB_3 H2B_3 109.8 . . ?
H1B_3 CB_3 H2B_3 108.2 . . ?

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
CAF_2 CAA_2 CAB_2 CAC_2 -3.1(11) . . . . ?
CAG_2 CAA_2 CAB_2 CAC_2 173.4(7) . . . . ?
CAA_2 CAB_2 CAC_2 CAD_2 0.2(11) . . . . ?
CAA_2 CAB_2 CAC_2 CAH_2 -176.4(8) . . . . ?
CAB_2 CAC_2 CAD_2 CAE_2 1.4(12) . . . . ?
CAH_2 CAC_2 CAD_2 CAE_2 178.0(8) . . . . ?
CAC_2 CAD_2 CAE_2 CAF_2 -0.1(11) . . . . ?
CAC_2 CAD_2 CAE_2 CAI_2 -175.8(7) . . . . ?
CAB_2 CAA_2 CAF_2 CAE_2 4.6(11) . . . . ?
CAG_2 CAA_2 CAF_2 CAE_2 -171.8(7) . . . . ?
CAB_2 CAA_2 CAF_2 NBE_2 -178.1(6) . . . . ?
CAG_2 CAA_2 CAF_2 NBE_2 5.5(11) . . . . ?
CAD_2 CAE_2 CAF_2 CAA_2 -3.0(11) . . . . ?
CAI_2 CAE_2 CAF_2 CAA_2 172.5(7) . . . . ?
CAD_2 CAE_2 CAF_2 NBE_2 179.6(6) . . . . ?
CAI_2 CAE_2 CAF_2 NBE_2 -4.9(10) . . . . ?
CAA_2 CAF_2 NBE_2 CBD_2 73.6(9) . . . . ?
CAE_2 CAF_2 NBE_2 CBD_2 -108.9(8) . . . . ?
CAA_2 CAF_2 NBE_2 CBF_2 -101.1(8) . . . . ?
CAE_2 CAF_2 NBE_2 CBF_2 76.3(9) . . . . ?
CBD_2 NBE_2 CBF_2 CBG_2 0.5(8) . . . . ?
CAF_2 NBE_2 CBF_2 CBG_2 175.9(6) . . . . ?
NBE_2 CBF_2 CBG_2 NBH_2 -0.8(8) . . . . ?
CBF_2 CBG_2 NBH_2 CBD_2 0.8(8) . . . . ?
CBF_2 CBG_2 NBH_2 CBO_2 -175.0(6) . . . . ?
CBD_2 NBH_2 CBO_2 CBJ_2 128.9(6) . . . . ?
CBG_2 NBH_2 CBO_2 CBJ_2 -55.9(8) . . . . ?
NBH_2 CBO_2 CBJ_2 NBK_2 -65.9(8) . . . . ?
NBH_2 CBO_2 CBJ_2 CBI_2 118.1(7) . . . . ?
CBI_2 CBJ_2 NBK_2 CBL_2 0.6(11) . . . . ?
CBO_2 CBJ_2 NBK_2 CBL_2 -175.4(6) . . . . ?
CBI_2 CBJ_2 NBK_2 Pd_1 -174.8(6) . . . . ?
CBO_2 CBJ_2 NBK_2 Pd_1 9.2(9) . . . . ?
CBJ_2 NBK_2 CBL_2 CBM_2 2.4(12) . . . . ?
Pd_1 NBK_2 CBL_2 CBM_2 177.7(6) . . . . ?
NBK_2 CBL_2 CBM_2 CBN_2 -4.3(13) . . . . ?
CBL_2 CBM_2 CBN_2 CBI_2 3.1(14) . . . . ?
NBK_2 CBJ_2 CBI_2 CBN_2 -1.6(12) . . . . ?
CBO_2 CBJ_2 CBI_2 CBN_2 174.3(7) . . . . ?
CBM_2 CBN_2 CBI_2 CBJ_2 -0.3(13) . . . . ?
CBG_2 NBH_2 CBD_2 NBE_2 -0.5(7) . . . . ?
CBO_2 NBH_2 CBD_2 NBE_2 175.4(5) . . . . ?
CBG_2 NBH_2 CBD_2 CAJ_2 -171.0(6) . . . . ?
CBO_2 NBH_2 CBD_2 CAJ_2 4.9(10) . . . . ?
CBF_2 NBE_2 CBD_2 NBH_2 0.0(7) . . . . ?
CAF_2 NBE_2 CBD_2 NBH_2 -175.5(6) . . . . ?
CBF_2 NBE_2 CBD_2 CAJ_2 170.5(6) . . . . ?
CAF_2 NBE_2 CBD_2 CAJ_2 -5.0(10) . . . . ?
NBH_2 CBD_2 CAJ_2 CAK_2 -128.9(7) . . . . ?
NBE_2 CBD_2 CAJ_2 CAK_2 62.4(10) . . . . ?
NBH_2 CBD_2 CAJ_2 CAZ_2 51.6(9) . . . . ?
NBE_2 CBD_2 CAJ_2 CAZ_2 -117.1(7) . . . . ?
CAK_2 CAJ_2 CAZ_2 OBC_2 23.4(11) . . . . ?
CBD_2 CAJ_2 CAZ_2 OBC_2 -157.0(7) . . . . ?
CAK_2 CAJ_2 CAZ_2 OBA_2 -161.2(6) . . . . ?
CBD_2 CAJ_2 CAZ_2 OBA_2 18.4(8) . . . . ?
OBC_2 CAZ_2 OBA_2 CBB_2 0.3(10) . . . . ?
CAJ_2 CAZ_2 OBA_2 CBB_2 -175.2(6) . . . . ?
CBD_2 CAJ_2 CAK_2 CAM_2 16.9(11) . . . . ?
CAZ_2 CAJ_2 CAK_2 CAM_2 -163.5(6) . . . . ?
CBD_2 CAJ_2 CAK_2 CAV_2 -167.4(6) . . . . ?
CAZ_2 CAJ_2 CAK_2 CAV_2 12.2(10) . . . . ?
CAJ_2 CAK_2 CAV_2 OAW_2 -126.0(8) . . . . ?
CAM_2 CAK_2 CAV_2 OAW_2 50.1(9) . . . . ?
CAJ_2 CAK_2 CAV_2 OAX_2 54.5(9) . . . . ?
CAM_2 CAK_2 CAV_2 OAX_2 -129.4(6) . . . . ?
OAW_2 CAV_2 OAX_2 CAY_2 6.8(10) . . . . ?
CAK_2 CAV_2 OAX_2 CAY_2 -173.7(6) . . . . ?
CAM_2 CAL_2 CAR_2 OAS_2 78.9(10) . . . . ?
Pd_1 CAL_2 CAR_2 OAS_2 -100.9(8) . . . . ?
CAM_2 CAL_2 CAR_2 OAT_2 -104.4(7) . . . . ?
Pd_1 CAL_2 CAR_2 OAT_2 75.8(7) . . . . ?
OAS_2 CAR_2 OAT_2 CAU_2 -8.0(11) . . . . ?
CAL_2 CAR_2 OAT_2 CAU_2 175.2(6) . . . . ?
CAR_2 CAL_2 CAM_2 CAK_2 171.8(6) . . . . ?
Pd_1 CAL_2 CAM_2 CAK_2 -8.3(10) . . . . ?
CAR_2 CAL_2 CAM_2 CAN_2 1.5(9) . . . . ?
Pd_1 CAL_2 CAM_2 CAN_2 -178.7(5) . . . . ?
CAJ_2 CAK_2 CAM_2 CAL_2 46.9(10) . . . . ?
CAV_2 CAK_2 CAM_2 CAL_2 -129.0(7) . . . . ?
CAJ_2 CAK_2 CAM_2 CAN_2 -142.2(7) . . . . ?
CAV_2 CAK_2 CAM_2 CAN_2 41.9(8) . . . . ?
CAL_2 CAM_2 CAN_2 OAQ_2 14.2(12) . . . . ?
CAK_2 CAM_2 CAN_2 OAQ_2 -157.1(8) . . . . ?
CAL_2 CAM_2 CAN_2 OAO_2 -166.6(6) . . . . ?
CAK_2 CAM_2 CAN_2 OAO_2 22.1(8) . . . . ?
OAQ_2 CAN_2 OAO_2 CAP_2 2.4(11) . . . . ?
CAM_2 CAN_2 OAO_2 CAP_2 -176.8(6) . . . . ?
Cl2A_3 CA_3 Cl1A_3 Cl1A_3 -120.0(8) . . . 3_465 ?

_refine_diff_density_max         2.352
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.217

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1554851'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 I2 N3 O8 Pd'
_chemical_formula_sum            'C30 H31 I2 N3 O8 Pd'
_chemical_formula_weight         921.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0140 0.9845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4630 1.7726 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.777(4)
_cell_length_b                   15.975(3)
_cell_length_c                   20.563(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6497(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1020
_cell_measurement_theta_min      1.886
_cell_measurement_theta_max      27.036

_exptl_crystal_description       'Thin rod'
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.392
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.954

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker, 2012)'
_exptl_absorpt_special_details   
;
SADABS was used to perform the Absorption correction.
Parameters refinement is based on 116579 reflections.
Ratio of minimum to maximum apparent transmission: 1.135
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82101
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         27.036
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7229
_reflns_number_gt                6011
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  enCIFer/publCIF


_refine_special_details          
;        
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq (for methyl groups). Anisotropic thermal 
motion modeling as then been applied to all atoms. Geometric restrains 
(DFIX, DANG) have been used to model disordered fragments.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+23.9994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7229
_refine_ls_number_parameters     456
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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
I1_1 I 0.41683(2) 0.86314(2) 0.40987(2) 0.03502(10) Uani 1 1 d . . . . .
I2_1 I 0.23819(2) 0.63140(2) 0.37233(2) 0.02770(9) Uani 1 1 d . . . . .
Pd_1 Pd 0.32944(2) 0.74861(2) 0.37551(2) 0.02060(9) Uani 1 1 d . . . . .
CAG_2 C 0.3391(2) 0.8455(4) 0.0746(2) 0.0342(11) Uani 1 1 d . . . . .
HAG1_2 H 0.342757 0.863379 0.029200 0.051 Uiso 1 1 calc R U . . .
HAG2_2 H 0.321574 0.891810 0.100991 0.051 Uiso 1 1 calc R U . . .
HAG3_2 H 0.308126 0.797715 0.077627 0.051 Uiso 1 1 calc R U . . .
CAA_2 C 0.4081(2) 0.8201(3) 0.0996(2) 0.0258(9) Uani 1 1 d . . . . .
CAB_2 C 0.4554(2) 0.7888(3) 0.0561(2) 0.0289(10) Uani 1 1 d . . . . .
HAB_2 H 0.443009 0.781353 0.011832 0.035 Uiso 1 1 calc R U . . .
CAC_2 C 0.5212(2) 0.7677(3) 0.0760(2) 0.0310(10) Uani 1 1 d . . . . .
CAH_2 C 0.5709(3) 0.7323(4) 0.0282(3) 0.0398(12) Uani 1 1 d . . . . .
HAH1_2 H 0.604517 0.698558 0.051404 0.060 Uiso 1 1 calc R U . . .
HAH2_2 H 0.593619 0.778158 0.005329 0.060 Uiso 1 1 calc R U . . .
HAH3_2 H 0.546959 0.697068 -0.003286 0.060 Uiso 1 1 calc R U . . .
CAD_2 C 0.5379(2) 0.7806(4) 0.1405(2) 0.0343(11) Uani 1 1 d . . . . .
HAD_2 H 0.582585 0.768231 0.154316 0.041 Uiso 1 1 calc R U . . .
CAE_2 C 0.4924(2) 0.8108(3) 0.1858(2) 0.0298(10) Uani 1 1 d . . . . .
CAI_2 C 0.5155(2) 0.8263(5) 0.2545(3) 0.0440(14) Uani 1 1 d . . . . .
HAI1_2 H 0.543269 0.779123 0.269126 0.066 Uiso 1 1 calc R U . . .
HAI2_2 H 0.475954 0.831812 0.282902 0.066 Uiso 1 1 calc R U . . .
HAI3_2 H 0.542176 0.877871 0.256068 0.066 Uiso 1 1 calc R U . . .
CAF_2 C 0.4264(2) 0.8268(3) 0.1648(2) 0.0238(9) Uani 1 1 d . . . . .
NBE_2 N 0.37657(18) 0.8564(2) 0.21103(18) 0.0230(7) Uani 1 1 d . . . . .
CBF_2 C 0.3716(2) 0.9389(3) 0.2315(2) 0.0277(9) Uani 1 1 d . . . . .
HBF_2 H 0.403222 0.982286 0.222814 0.033 Uiso 1 1 calc R U . . .
CBG_2 C 0.3137(2) 0.9465(3) 0.2661(2) 0.0262(9) Uani 1 1 d . . . . .
HBG_2 H 0.296783 0.996060 0.285835 0.031 Uiso 1 1 calc R U . . .
NBH_2 N 0.28388(17) 0.8686(2) 0.26722(17) 0.0202(7) Uani 1 1 d . . . . .
CBO_2 C 0.21777(19) 0.8504(3) 0.2975(2) 0.0210(8) Uani 1 1 d . . . . .
HBO1_2 H 0.207837 0.789987 0.292354 0.025 Uiso 1 1 calc R U . . .
HBO2_2 H 0.182261 0.881940 0.274047 0.025 Uiso 1 1 calc R U . . .
CBJ_2 C 0.2143(2) 0.8726(3) 0.3692(2) 0.0205(8) Uani 1 1 d . . . . .
NBK_2 N 0.25473(18) 0.8315(2) 0.41089(17) 0.0222(7) Uani 1 1 d . . . . .
CBL_2 C 0.2495(2) 0.8459(3) 0.4745(2) 0.0277(9) Uani 1 1 d . . . . .
HBL_2 H 0.278272 0.816621 0.503681 0.033 Uiso 1 1 calc R U . . .
CBM_2 C 0.2029(2) 0.9028(3) 0.4992(2) 0.0322(10) Uani 1 1 d . . . . .
HBM_2 H 0.198920 0.910992 0.544841 0.039 Uiso 1 1 calc R U . . .
CBN_2 C 0.1630(2) 0.9467(3) 0.4571(3) 0.0339(11) Uani 1 1 d . . . . .
HBN_2 H 0.131991 0.987292 0.472906 0.041 Uiso 1 1 calc R U . . .
CBI_2 C 0.1683(2) 0.9312(3) 0.3908(2) 0.0271(9) Uani 1 1 d . . . . .
HBI_2 H 0.140592 0.960560 0.360787 0.033 Uiso 1 1 calc R U . . .
CBD_2 C 0.32245(19) 0.8142(3) 0.2338(2) 0.0194(8) Uani 1 1 d . . . . .
CAJ_2 C 0.3047(2) 0.7272(3) 0.2146(2) 0.0210(8) Uani 1 1 d . . . . .
CAZ_2 C 0.2394(2) 0.7160(3) 0.1791(2) 0.0247(9) Uani 1 1 d . . . . .
OBC_2 O 0.21503(18) 0.6483(2) 0.1679(2) 0.0379(9) Uani 1 1 d . . . . .
OBA_2 O 0.21154(15) 0.7891(2) 0.16303(16) 0.0271(7) Uani 1 1 d . . . . .
CBB_2 C 0.1501(3) 0.7856(5) 0.1255(3) 0.0450(14) Uani 1 1 d . . . . .
HBB1_2 H 0.161001 0.773901 0.079935 0.068 Uiso 1 1 calc R U . . .
HBB2_2 H 0.126466 0.839346 0.128604 0.068 Uiso 1 1 calc R U . . .
HBB3_2 H 0.120937 0.741027 0.142544 0.068 Uiso 1 1 calc R U . . .
CAK_2 C 0.3459(2) 0.6612(3) 0.2233(2) 0.0238(9) Uani 1 1 d . . . . .
CAV_2 C 0.3352(2) 0.5811(3) 0.1853(2) 0.0278(9) Uani 1 1 d . . . . .
OAW_2 O 0.33088(19) 0.5136(2) 0.21091(18) 0.0381(8) Uani 1 1 d . . . . .
OAX_2 O 0.33873(18) 0.5940(2) 0.12170(16) 0.0304(7) Uani 1 1 d . . . . .
CAY_2 C 0.3422(3) 0.5187(4) 0.0827(3) 0.0436(13) Uani 1 1 d . . . . .
HAY1_2 H 0.381705 0.485708 0.095740 0.065 Uiso 1 1 calc R U . . .
HAY2_2 H 0.346255 0.533941 0.036662 0.065 Uiso 1 1 calc R U . . .
HAY3_2 H 0.301074 0.485602 0.089181 0.065 Uiso 1 1 calc R U . . .
CAL_2 C 0.39929(18) 0.6766(3) 0.3342(2) 0.0279(9) Uani 1 1 d D . . . .
CARA_2 C 0.4586(3) 0.6549(4) 0.3768(2) 0.027(3) Uani 0.5 1 d D . P A 1
OATA_2 O 0.4491(3) 0.5799(5) 0.4040(4) 0.040(3) Uani 0.5 1 d D . P A 1
CAUA_2 C 0.5065(4) 0.5450(6) 0.4375(6) 0.045(3) Uani 0.5 1 d D . P A 1
HAU1_2 H 0.494348 0.490252 0.455635 0.067 Uiso 0.5 1 calc R U P A 1
HAU2_2 H 0.544138 0.538310 0.406955 0.067 Uiso 0.5 1 calc R U P A 1
HAU3_2 H 0.520126 0.582594 0.472833 0.067 Uiso 0.5 1 calc R U P A 1
OASA_2 O 0.5080(3) 0.6979(4) 0.3857(4) 0.0289(17) Uani 0.5 1 d D . P A 1
OASB_2 O 0.4280(4) 0.5872(5) 0.4239(4) 0.038(2) Uani 0.5 1 d D . P A 2
OATB_2 O 0.5103(2) 0.6558(5) 0.3718(4) 0.038(2) Uani 0.5 1 d D . P A 2
CAUB_2 C 0.5575(4) 0.6020(7) 0.4066(6) 0.047(3) Uani 0.5 1 d D . P A 2
HAU4_2 H 0.603881 0.620364 0.397749 0.071 Uiso 0.5 1 calc R U P A 2
HAU5_2 H 0.548583 0.605427 0.453370 0.071 Uiso 0.5 1 calc R U P A 2
HAU6_2 H 0.551815 0.544043 0.391945 0.071 Uiso 0.5 1 calc R U P A 2
CARB_2 C 0.4454(3) 0.6349(3) 0.3813(2) 0.040(4) Uani 0.5 1 d D . P A 2
CAM_2 C 0.40133(19) 0.6519(3) 0.2714(2) 0.0291(10) Uani 1 1 d D . . . .
CANA_2 C 0.4653(2) 0.6114(3) 0.2479(2) 0.039(3) Uani 0.5 1 d D . P B 1
OAQA_2 O 0.5099(3) 0.5830(6) 0.2812(3) 0.063(4) Uani 0.5 1 d D . P B 1
OAOA_2 O 0.46723(16) 0.6100(2) 0.18326(14) 0.0340(8) Uani 0.5 1 d D . P B 1
CAPA_2 C 0.5216(3) 0.5636(4) 0.1536(3) 0.0497(15) Uani 0.5 1 d D . P B 1
HAP1_2 H 0.517715 0.567205 0.106154 0.075 Uiso 0.5 1 calc R U P B 1
HAP2_2 H 0.565006 0.587240 0.167358 0.075 Uiso 0.5 1 calc R U P B 1
HAP3_2 H 0.518941 0.504880 0.167072 0.075 Uiso 0.5 1 calc R U P B 1
CANB_2 C 0.4549(2) 0.5938(3) 0.2458(2) 0.045(4) Uani 0.5 1 d D . P B 2
OAQB_2 O 0.4828(4) 0.5401(5) 0.2775(3) 0.064(4) Uani 0.5 1 d D . P B 2
OAOB_2 O 0.46723(16) 0.6100(2) 0.18326(14) 0.0340(8) Uani 0.5 1 d D . P B 2
CAPB_2 C 0.5216(3) 0.5636(4) 0.1536(3) 0.0497(15) Uani 0.5 1 d D . P B 2
HAP4_2 H 0.526121 0.580386 0.107950 0.075 Uiso 0.5 1 calc R U P B 2
HAP5_2 H 0.563874 0.575340 0.176675 0.075 Uiso 0.5 1 calc R U P B 2
HAP6_2 H 0.511667 0.503598 0.155959 0.075 Uiso 0.5 1 calc R U P B 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
I1_1 Pd_1 2.6142(6) . ?
I2_1 Pd_1 2.6014(6) . ?
Pd_1 CAL_2 1.988(4) . ?
Pd_1 NBK_2 2.113(4) . ?
CAG_2 CAA_2 1.514(6) . ?
CAG_2 HAG1_2 0.9800 . ?
CAG_2 HAG2_2 0.9800 . ?
CAG_2 HAG3_2 0.9800 . ?
CAA_2 CAB_2 1.387(6) . ?
CAA_2 CAF_2 1.393(6) . ?
CAB_2 CAC_2 1.405(7) . ?
CAB_2 HAB_2 0.9500 . ?
CAC_2 CAD_2 1.382(7) . ?
CAC_2 CAH_2 1.500(7) . ?
CAH_2 HAH1_2 0.9800 . ?
CAH_2 HAH2_2 0.9800 . ?
CAH_2 HAH3_2 0.9800 . ?
CAD_2 CAE_2 1.381(7) . ?
CAD_2 HAD_2 0.9500 . ?
CAE_2 CAF_2 1.399(6) . ?
CAE_2 CAI_2 1.504(7) . ?
CAI_2 HAI1_2 0.9800 . ?
CAI_2 HAI2_2 0.9800 . ?
CAI_2 HAI3_2 0.9800 . ?
CAF_2 NBE_2 1.449(5) . ?
NBE_2 CBD_2 1.349(5) . ?
NBE_2 CBF_2 1.387(6) . ?
CBF_2 CBG_2 1.355(6) . ?
CBF_2 HBF_2 0.9500 . ?
CBG_2 NBH_2 1.378(5) . ?
CBG_2 HBG_2 0.9500 . ?
NBH_2 CBD_2 1.345(5) . ?
NBH_2 CBO_2 1.477(5) . ?
CBO_2 CBJ_2 1.518(6) . ?
CBO_2 HBO1_2 0.9900 . ?
CBO_2 HBO2_2 0.9900 . ?
CBJ_2 NBK_2 1.343(6) . ?
CBJ_2 CBI_2 1.380(6) . ?
NBK_2 CBL_2 1.333(6) . ?
CBL_2 CBM_2 1.390(7) . ?
CBL_2 HBL_2 0.9500 . ?
CBM_2 CBN_2 1.367(7) . ?
CBM_2 HBM_2 0.9500 . ?
CBN_2 CBI_2 1.389(7) . ?
CBN_2 HBN_2 0.9500 . ?
CBI_2 HBI_2 0.9500 . ?
CBD_2 CAJ_2 1.486(6) . ?
CAJ_2 CAK_2 1.344(6) . ?
CAJ_2 CAZ_2 1.495(6) . ?
CAZ_2 OBC_2 1.206(6) . ?
CAZ_2 OBA_2 1.332(6) . ?
OBA_2 CBB_2 1.441(5) . ?
CBB_2 HBB1_2 0.9800 . ?
CBB_2 HBB2_2 0.9800 . ?
CBB_2 HBB3_2 0.9800 . ?
CAK_2 CAM_2 1.485(6) . ?
CAK_2 CAV_2 1.514(7) . ?
CAV_2 OAW_2 1.203(6) . ?
CAV_2 OAX_2 1.326(6) . ?
OAX_2 CAY_2 1.447(6) . ?
CAY_2 HAY1_2 0.9800 . ?
CAY_2 HAY2_2 0.9800 . ?
CAY_2 HAY3_2 0.9800 . ?
CAL_2 CAM_2 1.351(6) . ?
CAL_2 CARB_2 1.487(5) . ?
CAL_2 CARA_2 1.503(5) . ?
CARA_2 OASA_2 1.208(5) . ?
CARA_2 OATA_2 1.337(5) . ?
OATA_2 CAUA_2 1.440(5) . ?
CAUA_2 HAU1_2 0.9800 . ?
CAUA_2 HAU2_2 0.9800 . ?
CAUA_2 HAU3_2 0.9800 . ?
OASB_2 CARB_2 1.210(5) . ?
OATB_2 CARB_2 1.340(5) . ?
OATB_2 CAUB_2 1.456(5) . ?
CAUB_2 HAU4_2 0.9800 . ?
CAUB_2 HAU5_2 0.9800 . ?
CAUB_2 HAU6_2 0.9800 . ?
CAM_2 CANA_2 1.501(4) . ?
CAM_2 CANB_2 1.504(4) . ?
CANA_2 OAQA_2 1.205(5) . ?
CANA_2 OAOA_2 1.331(5) . ?
OAOA_2 CAPA_2 1.441(3) . ?
CAPA_2 HAP1_2 0.9800 . ?
CAPA_2 HAP2_2 0.9800 . ?
CAPA_2 HAP3_2 0.9800 . ?
CANB_2 OAQB_2 1.210(5) . ?
CANB_2 OAOB_2 1.335(5) . ?
OAOB_2 CAPB_2 1.441(3) . ?
CAPB_2 HAP4_2 0.9800 . ?
CAPB_2 HAP5_2 0.9800 . ?
CAPB_2 HAP6_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CAL_2 Pd_1 NBK_2 174.52(15) . . ?
CAL_2 Pd_1 I2_1 93.14(13) . . ?
NBK_2 Pd_1 I2_1 88.54(10) . . ?
CAL_2 Pd_1 I1_1 93.51(12) . . ?
NBK_2 Pd_1 I1_1 86.03(10) . . ?
I2_1 Pd_1 I1_1 165.746(17) . . ?
CAA_2 CAG_2 HAG1_2 109.5 . . ?
CAA_2 CAG_2 HAG2_2 109.5 . . ?
HAG1_2 CAG_2 HAG2_2 109.5 . . ?
CAA_2 CAG_2 HAG3_2 109.5 . . ?
HAG1_2 CAG_2 HAG3_2 109.5 . . ?
HAG2_2 CAG_2 HAG3_2 109.5 . . ?
CAB_2 CAA_2 CAF_2 118.2(4) . . ?
CAB_2 CAA_2 CAG_2 119.1(4) . . ?
CAF_2 CAA_2 CAG_2 122.6(4) . . ?
CAA_2 CAB_2 CAC_2 121.5(4) . . ?
CAA_2 CAB_2 HAB_2 119.2 . . ?
CAC_2 CAB_2 HAB_2 119.2 . . ?
CAD_2 CAC_2 CAB_2 117.7(4) . . ?
CAD_2 CAC_2 CAH_2 121.9(5) . . ?
CAB_2 CAC_2 CAH_2 120.4(5) . . ?
CAC_2 CAH_2 HAH1_2 109.5 . . ?
CAC_2 CAH_2 HAH2_2 109.5 . . ?
HAH1_2 CAH_2 HAH2_2 109.5 . . ?
CAC_2 CAH_2 HAH3_2 109.5 . . ?
HAH1_2 CAH_2 HAH3_2 109.5 . . ?
HAH2_2 CAH_2 HAH3_2 109.5 . . ?
CAE_2 CAD_2 CAC_2 122.9(4) . . ?
CAE_2 CAD_2 HAD_2 118.5 . . ?
CAC_2 CAD_2 HAD_2 118.5 . . ?
CAD_2 CAE_2 CAF_2 117.6(4) . . ?
CAD_2 CAE_2 CAI_2 119.5(4) . . ?
CAF_2 CAE_2 CAI_2 122.9(4) . . ?
CAE_2 CAI_2 HAI1_2 109.5 . . ?
CAE_2 CAI_2 HAI2_2 109.5 . . ?
HAI1_2 CAI_2 HAI2_2 109.5 . . ?
CAE_2 CAI_2 HAI3_2 109.5 . . ?
HAI1_2 CAI_2 HAI3_2 109.5 . . ?
HAI2_2 CAI_2 HAI3_2 109.5 . . ?
CAA_2 CAF_2 CAE_2 121.7(4) . . ?
CAA_2 CAF_2 NBE_2 118.7(4) . . ?
CAE_2 CAF_2 NBE_2 119.4(4) . . ?
CBD_2 NBE_2 CBF_2 108.3(4) . . ?
CBD_2 NBE_2 CAF_2 127.2(4) . . ?
CBF_2 NBE_2 CAF_2 123.8(4) . . ?
CBG_2 CBF_2 NBE_2 107.7(4) . . ?
CBG_2 CBF_2 HBF_2 126.2 . . ?
NBE_2 CBF_2 HBF_2 126.2 . . ?
CBF_2 CBG_2 NBH_2 106.8(4) . . ?
CBF_2 CBG_2 HBG_2 126.6 . . ?
NBH_2 CBG_2 HBG_2 126.6 . . ?
CBD_2 NBH_2 CBG_2 109.4(4) . . ?
CBD_2 NBH_2 CBO_2 126.2(3) . . ?
CBG_2 NBH_2 CBO_2 124.3(4) . . ?
NBH_2 CBO_2 CBJ_2 113.8(3) . . ?
NBH_2 CBO_2 HBO1_2 108.8 . . ?
CBJ_2 CBO_2 HBO1_2 108.8 . . ?
NBH_2 CBO_2 HBO2_2 108.8 . . ?
CBJ_2 CBO_2 HBO2_2 108.8 . . ?
HBO1_2 CBO_2 HBO2_2 107.7 . . ?
NBK_2 CBJ_2 CBI_2 121.2(4) . . ?
NBK_2 CBJ_2 CBO_2 118.6(4) . . ?
CBI_2 CBJ_2 CBO_2 120.1(4) . . ?
CBL_2 NBK_2 CBJ_2 119.7(4) . . ?
CBL_2 NBK_2 Pd_1 120.1(3) . . ?
CBJ_2 NBK_2 Pd_1 120.2(3) . . ?
NBK_2 CBL_2 CBM_2 121.6(4) . . ?
NBK_2 CBL_2 HBL_2 119.2 . . ?
CBM_2 CBL_2 HBL_2 119.2 . . ?
CBN_2 CBM_2 CBL_2 119.1(5) . . ?
CBN_2 CBM_2 HBM_2 120.4 . . ?
CBL_2 CBM_2 HBM_2 120.4 . . ?
CBM_2 CBN_2 CBI_2 119.1(4) . . ?
CBM_2 CBN_2 HBN_2 120.4 . . ?
CBI_2 CBN_2 HBN_2 120.4 . . ?
CBJ_2 CBI_2 CBN_2 119.2(4) . . ?
CBJ_2 CBI_2 HBI_2 120.4 . . ?
CBN_2 CBI_2 HBI_2 120.4 . . ?
NBH_2 CBD_2 NBE_2 107.7(4) . . ?
NBH_2 CBD_2 CAJ_2 127.3(4) . . ?
NBE_2 CBD_2 CAJ_2 124.2(4) . . ?
CAK_2 CAJ_2 CBD_2 123.7(4) . . ?
CAK_2 CAJ_2 CAZ_2 119.7(4) . . ?
CBD_2 CAJ_2 CAZ_2 116.5(4) . . ?
OBC_2 CAZ_2 OBA_2 125.0(4) . . ?
OBC_2 CAZ_2 CAJ_2 123.1(4) . . ?
OBA_2 CAZ_2 CAJ_2 111.9(4) . . ?
CAZ_2 OBA_2 CBB_2 116.6(4) . . ?
OBA_2 CBB_2 HBB1_2 109.5 . . ?
OBA_2 CBB_2 HBB2_2 109.5 . . ?
HBB1_2 CBB_2 HBB2_2 109.5 . . ?
OBA_2 CBB_2 HBB3_2 109.5 . . ?
HBB1_2 CBB_2 HBB3_2 109.5 . . ?
HBB2_2 CBB_2 HBB3_2 109.5 . . ?
CAJ_2 CAK_2 CAM_2 127.9(4) . . ?
CAJ_2 CAK_2 CAV_2 120.6(4) . . ?
CAM_2 CAK_2 CAV_2 111.3(4) . . ?
OAW_2 CAV_2 OAX_2 125.1(5) . . ?
OAW_2 CAV_2 CAK_2 122.8(5) . . ?
OAX_2 CAV_2 CAK_2 111.7(4) . . ?
CAV_2 OAX_2 CAY_2 114.9(4) . . ?
OAX_2 CAY_2 HAY1_2 109.5 . . ?
OAX_2 CAY_2 HAY2_2 109.5 . . ?
HAY1_2 CAY_2 HAY2_2 109.5 . . ?
OAX_2 CAY_2 HAY3_2 109.5 . . ?
HAY1_2 CAY_2 HAY3_2 109.5 . . ?
HAY2_2 CAY_2 HAY3_2 109.5 . . ?
CAM_2 CAL_2 CARB_2 118.3(3) . . ?
CAM_2 CAL_2 CARA_2 117.8(3) . . ?
CAM_2 CAL_2 Pd_1 126.7(2) . . ?
CARB_2 CAL_2 Pd_1 114.0(3) . . ?
CARA_2 CAL_2 Pd_1 115.3(3) . . ?
OASA_2 CARA_2 OATA_2 124.0(5) . . ?
OASA_2 CARA_2 CAL_2 126.0(5) . . ?
OATA_2 CARA_2 CAL_2 110.0(4) . . ?
CARA_2 OATA_2 CAUA_2 116.0(5) . . ?
OATA_2 CAUA_2 HAU1_2 109.5 . . ?
OATA_2 CAUA_2 HAU2_2 109.5 . . ?
HAU1_2 CAUA_2 HAU2_2 109.5 . . ?
OATA_2 CAUA_2 HAU3_2 109.5 . . ?
HAU1_2 CAUA_2 HAU3_2 109.5 . . ?
HAU2_2 CAUA_2 HAU3_2 109.5 . . ?
CARB_2 OATB_2 CAUB_2 113.3(5) . . ?
OATB_2 CAUB_2 HAU4_2 109.5 . . ?
OATB_2 CAUB_2 HAU5_2 109.5 . . ?
HAU4_2 CAUB_2 HAU5_2 109.5 . . ?
OATB_2 CAUB_2 HAU6_2 109.5 . . ?
HAU4_2 CAUB_2 HAU6_2 109.5 . . ?
HAU5_2 CAUB_2 HAU6_2 109.5 . . ?
OASB_2 CARB_2 OATB_2 122.3(5) . . ?
OASB_2 CARB_2 CAL_2 125.3(5) . . ?
OATB_2 CARB_2 CAL_2 112.4(4) . . ?
CAL_2 CAM_2 CAK_2 125.9(3) . . ?
CAL_2 CAM_2 CANA_2 117.3(3) . . ?
CAK_2 CAM_2 CANA_2 116.8(3) . . ?
CAL_2 CAM_2 CANB_2 122.4(3) . . ?
CAK_2 CAM_2 CANB_2 110.4(3) . . ?
OAQA_2 CANA_2 OAOA_2 122.7(5) . . ?
OAQA_2 CANA_2 CAM_2 126.6(5) . . ?
OAOA_2 CANA_2 CAM_2 110.7(4) . . ?
CANA_2 OAOA_2 CAPA_2 116.9(3) . . ?
OAOA_2 CAPA_2 HAP1_2 109.5 . . ?
OAOA_2 CAPA_2 HAP2_2 109.5 . . ?
HAP1_2 CAPA_2 HAP2_2 109.5 . . ?
OAOA_2 CAPA_2 HAP3_2 109.5 . . ?
HAP1_2 CAPA_2 HAP3_2 109.5 . . ?
HAP2_2 CAPA_2 HAP3_2 109.5 . . ?
OAQB_2 CANB_2 OAOB_2 124.9(5) . . ?
OAQB_2 CANB_2 CAM_2 124.8(5) . . ?
OAOB_2 CANB_2 CAM_2 110.3(4) . . ?
CANB_2 OAOB_2 CAPB_2 116.4(3) . . ?
OAOB_2 CAPB_2 HAP4_2 109.5 . . ?
OAOB_2 CAPB_2 HAP5_2 109.5 . . ?
HAP4_2 CAPB_2 HAP5_2 109.5 . . ?
OAOB_2 CAPB_2 HAP6_2 109.5 . . ?
HAP4_2 CAPB_2 HAP6_2 109.5 . . ?
HAP5_2 CAPB_2 HAP6_2 109.5 . . ?

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
CAF_2 CAA_2 CAB_2 CAC_2 -2.9(8) . . . . ?
CAG_2 CAA_2 CAB_2 CAC_2 177.2(5) . . . . ?
CAA_2 CAB_2 CAC_2 CAD_2 -1.1(8) . . . . ?
CAA_2 CAB_2 CAC_2 CAH_2 178.8(5) . . . . ?
CAB_2 CAC_2 CAD_2 CAE_2 1.8(8) . . . . ?
CAH_2 CAC_2 CAD_2 CAE_2 -178.0(5) . . . . ?
CAC_2 CAD_2 CAE_2 CAF_2 1.5(8) . . . . ?
CAC_2 CAD_2 CAE_2 CAI_2 -177.6(5) . . . . ?
CAB_2 CAA_2 CAF_2 CAE_2 6.5(7) . . . . ?
CAG_2 CAA_2 CAF_2 CAE_2 -173.6(5) . . . . ?
CAB_2 CAA_2 CAF_2 NBE_2 -177.6(4) . . . . ?
CAG_2 CAA_2 CAF_2 NBE_2 2.3(7) . . . . ?
CAD_2 CAE_2 CAF_2 CAA_2 -5.8(7) . . . . ?
CAI_2 CAE_2 CAF_2 CAA_2 173.3(5) . . . . ?
CAD_2 CAE_2 CAF_2 NBE_2 178.4(5) . . . . ?
CAI_2 CAE_2 CAF_2 NBE_2 -2.6(8) . . . . ?
CAA_2 CAF_2 NBE_2 CBD_2 73.3(6) . . . . ?
CAE_2 CAF_2 NBE_2 CBD_2 -110.7(5) . . . . ?
CAA_2 CAF_2 NBE_2 CBF_2 -96.2(5) . . . . ?
CAE_2 CAF_2 NBE_2 CBF_2 79.8(6) . . . . ?
CBD_2 NBE_2 CBF_2 CBG_2 -0.8(5) . . . . ?
CAF_2 NBE_2 CBF_2 CBG_2 170.4(4) . . . . ?
NBE_2 CBF_2 CBG_2 NBH_2 0.6(5) . . . . ?
CBF_2 CBG_2 NBH_2 CBD_2 -0.3(5) . . . . ?
CBF_2 CBG_2 NBH_2 CBO_2 -177.0(4) . . . . ?
CBD_2 NBH_2 CBO_2 CBJ_2 126.0(4) . . . . ?
CBG_2 NBH_2 CBO_2 CBJ_2 -57.8(5) . . . . ?
NBH_2 CBO_2 CBJ_2 NBK_2 -63.8(5) . . . . ?
NBH_2 CBO_2 CBJ_2 CBI_2 119.0(4) . . . . ?
CBI_2 CBJ_2 NBK_2 CBL_2 1.6(6) . . . . ?
CBO_2 CBJ_2 NBK_2 CBL_2 -175.6(4) . . . . ?
CBI_2 CBJ_2 NBK_2 Pd_1 -175.6(3) . . . . ?
CBO_2 CBJ_2 NBK_2 Pd_1 7.3(5) . . . . ?
CBJ_2 NBK_2 CBL_2 CBM_2 0.0(7) . . . . ?
Pd_1 NBK_2 CBL_2 CBM_2 177.1(4) . . . . ?
NBK_2 CBL_2 CBM_2 CBN_2 -2.0(8) . . . . ?
CBL_2 CBM_2 CBN_2 CBI_2 2.3(8) . . . . ?
NBK_2 CBJ_2 CBI_2 CBN_2 -1.2(7) . . . . ?
CBO_2 CBJ_2 CBI_2 CBN_2 175.9(4) . . . . ?
CBM_2 CBN_2 CBI_2 CBJ_2 -0.8(7) . . . . ?
CBG_2 NBH_2 CBD_2 NBE_2 -0.2(5) . . . . ?
CBO_2 NBH_2 CBD_2 NBE_2 176.4(4) . . . . ?
CBG_2 NBH_2 CBD_2 CAJ_2 -170.4(4) . . . . ?
CBO_2 NBH_2 CBD_2 CAJ_2 6.3(7) . . . . ?
CBF_2 NBE_2 CBD_2 NBH_2 0.6(5) . . . . ?
CAF_2 NBE_2 CBD_2 NBH_2 -170.2(4) . . . . ?
CBF_2 NBE_2 CBD_2 CAJ_2 171.1(4) . . . . ?
CAF_2 NBE_2 CBD_2 CAJ_2 0.3(7) . . . . ?
NBH_2 CBD_2 CAJ_2 CAK_2 -132.4(5) . . . . ?
NBE_2 CBD_2 CAJ_2 CAK_2 59.0(6) . . . . ?
NBH_2 CBD_2 CAJ_2 CAZ_2 52.5(6) . . . . ?
NBE_2 CBD_2 CAJ_2 CAZ_2 -116.1(5) . . . . ?
CAK_2 CAJ_2 CAZ_2 OBC_2 14.1(7) . . . . ?
CBD_2 CAJ_2 CAZ_2 OBC_2 -170.5(4) . . . . ?
CAK_2 CAJ_2 CAZ_2 OBA_2 -167.1(4) . . . . ?
CBD_2 CAJ_2 CAZ_2 OBA_2 8.2(5) . . . . ?
OBC_2 CAZ_2 OBA_2 CBB_2 -4.5(7) . . . . ?
CAJ_2 CAZ_2 OBA_2 CBB_2 176.8(4) . . . . ?
CBD_2 CAJ_2 CAK_2 CAM_2 24.1(7) . . . . ?
CAZ_2 CAJ_2 CAK_2 CAM_2 -160.9(4) . . . . ?
CBD_2 CAJ_2 CAK_2 CAV_2 -161.1(4) . . . . ?
CAZ_2 CAJ_2 CAK_2 CAV_2 13.9(6) . . . . ?
CAJ_2 CAK_2 CAV_2 OAW_2 -127.7(5) . . . . ?
CAM_2 CAK_2 CAV_2 OAW_2 47.9(6) . . . . ?
CAJ_2 CAK_2 CAV_2 OAX_2 59.1(5) . . . . ?
CAM_2 CAK_2 CAV_2 OAX_2 -125.3(4) . . . . ?
OAW_2 CAV_2 OAX_2 CAY_2 -4.4(7) . . . . ?
CAK_2 CAV_2 OAX_2 CAY_2 168.5(4) . . . . ?
CAM_2 CAL_2 CARA_2 OASA_2 91.0(5) . . . . ?
Pd_1 CAL_2 CARA_2 OASA_2 -83.4(4) . . . . ?
CAM_2 CAL_2 CARA_2 OATA_2 -89.0(5) . . . . ?
Pd_1 CAL_2 CARA_2 OATA_2 96.6(4) . . . . ?
OASA_2 CARA_2 OATA_2 CAUA_2 -9.8(9) . . . . ?
CAL_2 CARA_2 OATA_2 CAUA_2 170.2(9) . . . . ?
CAUB_2 OATB_2 CARB_2 OASB_2 13.4(9) . . . . ?
CAUB_2 OATB_2 CARB_2 CAL_2 -166.6(9) . . . . ?
CAM_2 CAL_2 CARB_2 OASB_2 -109.7(6) . . . . ?
Pd_1 CAL_2 CARB_2 OASB_2 59.6(4) . . . . ?
CAM_2 CAL_2 CARB_2 OATB_2 70.3(6) . . . . ?
Pd_1 CAL_2 CARB_2 OATB_2 -120.4(4) . . . . ?
CARB_2 CAL_2 CAM_2 CAK_2 156.4(5) . . . . ?
CARA_2 CAL_2 CAM_2 CAK_2 174.8(5) . . . . ?
Pd_1 CAL_2 CAM_2 CAK_2 -11.4(7) . . . . ?
CARA_2 CAL_2 CAM_2 CANA_2 -5.1(6) . . . . ?
Pd_1 CAL_2 CAM_2 CANA_2 168.7(3) . . . . ?
CARB_2 CAL_2 CAM_2 CANB_2 -9.2(7) . . . . ?
Pd_1 CAL_2 CAM_2 CANB_2 -177.0(3) . . . . ?
CAJ_2 CAK_2 CAM_2 CAL_2 41.4(8) . . . . ?
CAV_2 CAK_2 CAM_2 CAL_2 -133.8(5) . . . . ?
CAJ_2 CAK_2 CAM_2 CANA_2 -138.7(4) . . . . ?
CAV_2 CAK_2 CAM_2 CANA_2 46.1(5) . . . . ?
CAJ_2 CAK_2 CAM_2 CANB_2 -151.6(4) . . . . ?
CAV_2 CAK_2 CAM_2 CANB_2 33.3(5) . . . . ?
CAL_2 CAM_2 CANA_2 OAQA_2 16.0(4) . . . . ?
CAK_2 CAM_2 CANA_2 OAQA_2 -163.9(5) . . . . ?
CAL_2 CAM_2 CANA_2 OAOA_2 -164.0(4) . . . . ?
CAK_2 CAM_2 CANA_2 OAOA_2 16.1(5) . . . . ?
OAQA_2 CANA_2 OAOA_2 CAPA_2 7.6(4) . . . . ?
CAM_2 CANA_2 OAOA_2 CAPA_2 -172.4(4) . . . . ?
CAL_2 CAM_2 CANB_2 OAQB_2 30.1(5) . . . . ?
CAK_2 CAM_2 CANB_2 OAQB_2 -137.5(5) . . . . ?
CAL_2 CAM_2 CANB_2 OAOB_2 -149.9(5) . . . . ?
CAK_2 CAM_2 CANB_2 OAOB_2 42.5(5) . . . . ?
OAQB_2 CANB_2 OAOB_2 CAPB_2 -4.9(4) . . . . ?
CAM_2 CANB_2 OAOB_2 CAPB_2 175.1(4) . . . . ?

_refine_diff_density_max         2.487
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.157

