# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_nk10(2)
_database_code_depnum_ccdc_archive 'CCDC 1060115'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_audit_creation_date             2015-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================

_chemical_formula_moiety         'C54 H46 Cl2 O4 P2 Pd'
_chemical_formula_sum            'C54 H46 Cl2 O4 P2 Pd'
_chemical_formula_weight         998.15
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5159(19)
_cell_length_b                   9.961(2)
_cell_length_c                   14.355(3)
_cell_angle_alpha                72.77(3)
_cell_angle_beta                 70.85(3)
_cell_angle_gamma                66.35(3)
_cell_volume                     1155.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.8218
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.071
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8439
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.530
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, m12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3654
_reflns_number_total             4449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2013)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0420P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H15,H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H1), C3(H2), C4(H3), C5(H4), C6(H5), C8(H6), C9(H7), C10(H8), C11(H9),
 C12(H10), C14(H11), C15(H12), C17(H13), C18(H14), C22(H17), C23(H18), C25(H19),
  C26(H20)
2.c Idealised Me refined as rotating group:
 C27(H21,H22,H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.0000 0.5000 0.02338(9) Uani 1 2 d S T P . .
Cl1 Cl 0.74530(7) -0.07144(7) 0.39445(5) 0.03255(15) Uani 1 1 d . . . . .
P1 P 0.40136(7) 0.19635(6) 0.37525(5) 0.02361(14) Uani 1 1 d . . . . .
O1 O 0.9588(2) 0.2146(2) -0.05845(14) 0.0401(5) Uani 1 1 d . . . . .
O2 O 0.8777(3) 0.4554(3) -0.05051(18) 0.0627(7) Uani 1 1 d . . . . .
C1 C 0.2586(3) 0.1696(3) 0.33018(18) 0.0273(5) Uani 1 1 d . . . . .
C2 C 0.2103(3) 0.2612(3) 0.2435(2) 0.0363(6) Uani 1 1 d . . . . .
H1 H 0.2584 0.3337 0.2043 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0929(4) 0.2467(3) 0.2146(2) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.0596 0.3099 0.1561 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0243(4) 0.1407(3) 0.2705(2) 0.0414(7) Uani 1 1 d . . . . .
H3 H -0.0585 0.1328 0.2516 0.050 Uiso 1 1 calc R . . . .
C5 C 0.0752(3) 0.0458(3) 0.3538(2) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.0303 -0.0298 0.3906 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1910(3) 0.0604(3) 0.38392(19) 0.0306(6) Uani 1 1 d . . . . .
H5 H 0.2248 -0.0046 0.4418 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3040(3) 0.3718(3) 0.42119(19) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.1776(3) 0.4858(3) 0.3885(2) 0.0410(7) Uani 1 1 d . . . . .
H6 H 0.1367 0.4734 0.3407 0.049 Uiso 1 1 calc R . . . .
C9 C 0.1105(4) 0.6170(3) 0.4244(3) 0.0522(8) Uani 1 1 d . . . . .
H7 H 0.0236 0.6945 0.4016 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1701(4) 0.6356(3) 0.4937(2) 0.0500(8) Uani 1 1 d . . . . .
H8 H 0.1242 0.7258 0.5189 0.060 Uiso 1 1 calc R . . . .
C11 C 0.2948(4) 0.5243(3) 0.5256(2) 0.0500(8) Uani 1 1 d . . . . .
H9 H 0.3361 0.5377 0.5729 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3623(4) 0.3922(3) 0.4905(2) 0.0380(6) Uani 1 1 d . . . . .
H10 H 0.4489 0.3152 0.5139 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5427(3) 0.2397(3) 0.25990(18) 0.0260(5) Uani 1 1 d . . . . .
C14 C 0.6168(3) 0.1376(3) 0.19535(19) 0.0305(6) Uani 1 1 d . . . . .
H11 H 0.5920 0.0488 0.2117 0.037 Uiso 1 1 calc R . . . .
C15 C 0.7261(3) 0.1649(3) 0.10793(19) 0.0328(6) Uani 1 1 d . . . . .
H12 H 0.7778 0.0938 0.0651 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7611(3) 0.2956(3) 0.08201(19) 0.0305(6) Uani 1 1 d . . . . .
C17 C 0.6885(3) 0.3968(3) 0.1464(2) 0.0357(6) Uani 1 1 d . . . . .
H13 H 0.7123 0.4863 0.1293 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5815(3) 0.3681(3) 0.2351(2) 0.0322(6) Uani 1 1 d . . . . .
H14 H 0.5341 0.4369 0.2796 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8704(3) 0.3338(3) -0.0146(2) 0.0373(6) Uani 1 1 d . . . . .
C20 C 1.0610(4) 0.2426(4) -0.1558(2) 0.0429(7) Uani 1 1 d . . . . .
H15 H 1.0088 0.3430 -0.1921 0.052 Uiso 1 1 calc R . . . .
H16 H 1.0767 0.1687 -0.1948 0.052 Uiso 1 1 calc R . . . .
C21 C 1.2187(3) 0.2346(3) -0.1510(2) 0.0342(6) Uani 1 1 d . . . . .
C22 C 1.3273(4) 0.2608(3) -0.2406(2) 0.0380(6) Uani 1 1 d . . . . .
H17 H 1.2972 0.2870 -0.3022 0.046 Uiso 1 1 calc R . . . .
C23 C 1.4761(4) 0.2500(3) -0.2426(2) 0.0397(7) Uani 1 1 d . . . . .
H18 H 1.5478 0.2675 -0.3052 0.048 Uiso 1 1 calc R . . . .
C24 C 1.5234(4) 0.2136(3) -0.1534(2) 0.0432(7) Uani 1 1 d . . . . .
C25 C 1.4156(4) 0.1881(4) -0.0647(2) 0.0469(8) Uani 1 1 d . . . . .
H19 H 1.4452 0.1638 -0.0031 0.056 Uiso 1 1 calc R . . . .
C26 C 1.2661(4) 0.1968(3) -0.0624(2) 0.0415(7) Uani 1 1 d . . . . .
H20 H 1.1955 0.1768 0.0002 0.050 Uiso 1 1 calc R . . . .
C27 C 1.6850(4) 0.2077(5) -0.1550(3) 0.0648(10) Uani 1 1 d . . . . .
H21 H 1.7460 0.2228 -0.2247 0.097 Uiso 1 1 calc GR . . . .
H22 H 1.7399 0.1102 -0.1187 0.097 Uiso 1 1 calc GR . . . .
H23 H 1.6742 0.2864 -0.1227 0.097 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2882(11) . ?
Pd1 Cl1 2.2883(11) 2_656 ?
Pd1 P1 2.3384(11) 2_656 ?
Pd1 P1 2.3384(11) . ?
P1 C1 1.818(3) . ?
P1 C7 1.825(2) . ?
P1 C13 1.821(3) . ?
O1 C19 1.344(3) . ?
O1 C20 1.440(3) . ?
O2 C19 1.188(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.379(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.383(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.359(5) . ?
C11 C12 1.379(4) . ?
C13 C14 1.394(3) . ?
C13 C18 1.386(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.386(4) . ?
C16 C19 1.486(4) . ?
C17 C18 1.381(4) . ?
C20 C21 1.494(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.378(4) . ?
C24 C27 1.508(5) . ?
C25 C26 1.379(5) . ?

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
Cl1 Pd1 Cl1 180.0 . 2_656 ?
Cl1 Pd1 P1 88.12(4) 2_656 . ?
Cl1 Pd1 P1 91.88(4) . . ?
Cl1 Pd1 P1 88.12(4) . 2_656 ?
Cl1 Pd1 P1 91.88(4) 2_656 2_656 ?
P1 Pd1 P1 180.0 2_656 . ?
C1 P1 Pd1 113.72(9) . . ?
C1 P1 C7 107.03(12) . . ?
C1 P1 C13 103.08(11) . . ?
C7 P1 Pd1 110.84(9) . . ?
C13 P1 Pd1 117.57(8) . . ?
C13 P1 C7 103.58(12) . . ?
C19 O1 C20 116.0(2) . . ?
C2 C1 P1 121.0(2) . . ?
C6 C1 P1 120.09(19) . . ?
C6 C1 C2 118.8(2) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 120.4(2) . . ?
C8 C7 P1 123.3(2) . . ?
C12 C7 P1 117.96(19) . . ?
C12 C7 C8 118.7(2) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 119.7(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 C12 121.0(3) . . ?
C11 C12 C7 120.0(3) . . ?
C14 C13 P1 118.36(19) . . ?
C18 C13 P1 122.63(19) . . ?
C18 C13 C14 119.0(2) . . ?
C15 C14 C13 120.3(2) . . ?
C14 C15 C16 120.5(2) . . ?
C15 C16 C19 122.1(2) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 C19 118.5(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C13 120.6(2) . . ?
O1 C19 C16 112.0(2) . . ?
O2 C19 O1 123.5(3) . . ?
O2 C19 C16 124.5(3) . . ?
O1 C20 C21 113.3(2) . . ?
C22 C21 C20 118.4(2) . . ?
C26 C21 C20 123.8(3) . . ?
C26 C21 C22 117.7(3) . . ?
C23 C22 C21 121.9(3) . . ?
C22 C23 C24 120.5(3) . . ?
C23 C24 C27 120.7(3) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C27 121.8(3) . . ?
C24 C25 C26 122.3(3) . . ?
C25 C26 C21 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk11(2)
_database_code_depnum_ccdc_archive 'CCDC 1060116'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_audit_creation_date             2015-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H50 Cl2 O4 P2 Pd'
_chemical_formula_sum            'C56 H50 Cl2 O4 P2 Pd'
_chemical_formula_weight         1026.20
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.118(2)
_cell_length_b                   14.622(3)
_cell_length_c                   17.316(4)
_cell_angle_alpha                89.46(3)
_cell_angle_beta                 87.53(3)
_cell_angle_gamma                73.09(3)
_cell_volume                     2448.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15145
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18856
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6557
_reflns_number_total             9493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2013)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0320P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C27A(0.5) H27A(0.5) H27B(0.5) C28B(0.5) H28D(0.5) H28E(0.5)
 H28F(0.5) C27B(0.5) H27C(0.5) H27D(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C48(H48A,H48B), C55(H55A,H55B), C27A(H27A,H27B), C27B(H27C,
 H27D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25),
  C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46),
  C50(H50), C51(H51), C53(H53), C54(H54)
3.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C28B(H28D,H28E,H28F), C28A(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.98698(3) 0.79870(2) 0.72159(2) 0.01772(6) Uani 1 1 d . . . . .
Cl1 Cl 1.21934(8) 0.75413(6) 0.69374(5) 0.03106(18) Uani 1 1 d . . . . .
Cl2 Cl 0.75340(8) 0.84827(6) 0.74832(5) 0.0377(2) Uani 1 1 d . . . . .
P1 P 0.96644(8) 0.68245(5) 0.63450(4) 0.01962(16) Uani 1 1 d . . . . .
P2 P 1.00850(8) 0.89394(5) 0.82448(4) 0.01848(16) Uani 1 1 d . . . . .
O1 O 1.4759(2) 0.51822(14) 0.36014(12) 0.0314(5) Uani 1 1 d . . . . .
O2 O 1.4371(2) 0.67614(15) 0.34043(12) 0.0312(5) Uani 1 1 d . . . . .
O3 O 0.6175(3) 0.8700(2) 1.14530(15) 0.0601(9) Uani 1 1 d . . . . .
O4 O 0.6912(4) 0.71434(19) 1.11937(18) 0.0687(10) Uani 1 1 d . . . . .
C1 C 0.8069(3) 0.69956(19) 0.58418(18) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.7990(4) 0.7144(2) 0.50455(19) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.8803 0.7122 0.4742 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6732(4) 0.7324(3) 0.4694(2) 0.0435(9) Uani 1 1 d . . . . .
H3 H 0.6688 0.7422 0.4151 0.052 Uiso 1 1 calc R . . . .
C4 C 0.5554(4) 0.7361(2) 0.5130(2) 0.0390(9) Uani 1 1 d . . . . .
H4 H 0.4693 0.7497 0.4889 0.047 Uiso 1 1 calc R . . . .
C5 C 0.5611(4) 0.7203(2) 0.5915(2) 0.0400(9) Uani 1 1 d . . . . .
H5 H 0.4793 0.7213 0.6210 0.048 Uiso 1 1 calc R . . . .
C6 C 0.6858(3) 0.7028(2) 0.6277(2) 0.0328(8) Uani 1 1 d . . . . .
H6 H 0.6889 0.6932 0.6820 0.039 Uiso 1 1 calc R . . . .
C7 C 0.9886(3) 0.5716(2) 0.68851(18) 0.0256(7) Uani 1 1 d . . . . .
C8 C 1.0695(3) 0.5559(2) 0.75331(18) 0.0279(7) Uani 1 1 d . . . . .
H8 H 1.1086 0.6036 0.7701 0.033 Uiso 1 1 calc R . . . .
C9 C 1.0928(4) 0.4700(2) 0.7932(2) 0.0353(8) Uani 1 1 d . . . . .
H9 H 1.1497 0.4587 0.8366 0.042 Uiso 1 1 calc R . . . .
C10 C 1.0340(4) 0.4011(2) 0.7704(2) 0.0445(10) Uani 1 1 d . . . . .
H10 H 1.0481 0.3434 0.7988 0.053 Uiso 1 1 calc R . . . .
C11 C 0.9545(4) 0.4164(3) 0.7058(2) 0.0475(10) Uani 1 1 d . . . . .
H11 H 0.9152 0.3686 0.6894 0.057 Uiso 1 1 calc R . . . .
C12 C 0.9320(4) 0.5008(2) 0.6650(2) 0.0369(8) Uani 1 1 d . . . . .
H12 H 0.8776 0.5106 0.6206 0.044 Uiso 1 1 calc R . . . .
C13 C 1.1009(3) 0.6548(2) 0.55772(16) 0.0200(6) Uani 1 1 d . . . . .
C14 C 1.1849(3) 0.5627(2) 0.54182(17) 0.0225(6) Uani 1 1 d . . . . .
H14 H 1.1723 0.5103 0.5711 0.027 Uiso 1 1 calc R . . . .
C15 C 1.2872(3) 0.5470(2) 0.48308(17) 0.0244(6) Uani 1 1 d . . . . .
H15 H 1.3457 0.4842 0.4730 0.029 Uiso 1 1 calc R . . . .
C16 C 1.3039(3) 0.6231(2) 0.43913(17) 0.0230(6) Uani 1 1 d . . . . .
C17 C 1.2195(3) 0.7156(2) 0.45442(17) 0.0230(6) Uani 1 1 d . . . . .
H17 H 1.2305 0.7676 0.4241 0.028 Uiso 1 1 calc R . . . .
C18 C 1.1200(3) 0.7313(2) 0.51373(17) 0.0228(6) Uani 1 1 d . . . . .
H18 H 1.0638 0.7945 0.5248 0.027 Uiso 1 1 calc R . . . .
C19 C 1.4122(3) 0.6100(2) 0.37474(17) 0.0250(7) Uani 1 1 d . . . . .
C20 C 1.5770(3) 0.4980(2) 0.29428(19) 0.0356(8) Uani 1 1 d . . . . .
H20A H 1.6468 0.4355 0.3019 0.043 Uiso 1 1 calc R . . . .
H20B H 1.6255 0.5478 0.2911 0.043 Uiso 1 1 calc R . . . .
C21 C 1.5052(3) 0.4960(2) 0.22051(19) 0.0300(7) Uani 1 1 d . . . . .
C22 C 1.4797(4) 0.5711(2) 0.1694(2) 0.0400(9) Uani 1 1 d . . . . .
H22 H 1.5112 0.6248 0.1799 0.048 Uiso 1 1 calc R . . . .
C23 C 1.4091(5) 0.5696(3) 0.1032(2) 0.0527(11) Uani 1 1 d . . . . .
H23 H 1.3945 0.6218 0.0683 0.063 Uiso 1 1 calc R . . . .
C24 C 1.3590(5) 0.4935(2) 0.0865(2) 0.0506(10) Uani 1 1 d . . . . .
C25 C 1.3885(5) 0.4170(3) 0.1367(3) 0.0559(11) Uani 1 1 d . . . . .
H25 H 1.3580 0.3630 0.1259 0.067 Uiso 1 1 calc R . . . .
C26 C 1.4615(4) 0.4172(2) 0.2021(2) 0.0437(9) Uani 1 1 d . . . . .
H26 H 1.4821 0.3630 0.2351 0.052 Uiso 1 1 calc R . . . .
C29 C 1.1802(3) 0.87520(19) 0.86101(17) 0.0212(6) Uani 1 1 d . . . . .
C30 C 1.2188(3) 0.8321(2) 0.93241(19) 0.0301(7) Uani 1 1 d . . . . .
H30 H 1.1528 0.8144 0.9653 0.036 Uiso 1 1 calc R . . . .
C31 C 1.3534(4) 0.8154(2) 0.9548(2) 0.0383(8) Uani 1 1 d . . . . .
H31 H 1.3794 0.7866 1.0034 0.046 Uiso 1 1 calc R . . . .
C32 C 1.4505(4) 0.8404(2) 0.9070(2) 0.0382(8) Uani 1 1 d . . . . .
H32 H 1.5432 0.8272 0.9223 0.046 Uiso 1 1 calc R . . . .
C33 C 1.4127(3) 0.8844(2) 0.8372(2) 0.0322(8) Uani 1 1 d . . . . .
H33 H 1.4789 0.9030 0.8050 0.039 Uiso 1 1 calc R . . . .
C34 C 1.2788(3) 0.9016(2) 0.81385(19) 0.0265(7) Uani 1 1 d . . . . .
H34 H 1.2534 0.9315 0.7655 0.032 Uiso 1 1 calc R . . . .
C35 C 0.9457(3) 1.02264(19) 0.81030(16) 0.0190(6) Uani 1 1 d . . . . .
C36 C 0.8512(3) 1.0593(2) 0.75278(18) 0.0280(7) Uani 1 1 d . . . . .
H36 H 0.8261 1.0171 0.7187 0.034 Uiso 1 1 calc R . . . .
C37 C 0.7945(3) 1.1574(2) 0.7459(2) 0.0363(8) Uani 1 1 d . . . . .
H37 H 0.7305 1.1823 0.7069 0.044 Uiso 1 1 calc R . . . .
C38 C 0.8300(4) 1.2187(2) 0.7949(2) 0.0370(9) Uani 1 1 d . . . . .
H38 H 0.7895 1.2857 0.7902 0.044 Uiso 1 1 calc R . . . .
C39 C 0.9249(4) 1.1832(2) 0.8512(2) 0.0343(8) Uani 1 1 d . . . . .
H39 H 0.9501 1.2259 0.8847 0.041 Uiso 1 1 calc R . . . .
C40 C 0.9831(3) 1.0851(2) 0.85858(18) 0.0272(7) Uani 1 1 d . . . . .
H40 H 1.0488 1.0608 0.8968 0.033 Uiso 1 1 calc R . . . .
C41 C 0.9042(3) 0.8693(2) 0.90713(17) 0.0207(6) Uani 1 1 d . . . . .
C42 C 0.8144(3) 0.9407(2) 0.95075(17) 0.0233(6) Uani 1 1 d . . . . .
H42 H 0.8028 1.0058 0.9377 0.028 Uiso 1 1 calc R . . . .
C43 C 0.7404(3) 0.9178(2) 1.01401(17) 0.0258(7) Uani 1 1 d . . . . .
H43 H 0.6787 0.9673 1.0442 0.031 Uiso 1 1 calc R . . . .
C44 C 0.7565(3) 0.8231(2) 1.03292(17) 0.0241(6) Uani 1 1 d . . . . .
C45 C 0.8445(3) 0.7510(2) 0.98812(19) 0.0291(7) Uani 1 1 d . . . . .
H45 H 0.8548 0.6860 1.0007 0.035 Uiso 1 1 calc R . . . .
C46 C 0.9178(3) 0.7737(2) 0.92477(19) 0.0306(7) Uani 1 1 d . . . . .
H46 H 0.9770 0.7243 0.8935 0.037 Uiso 1 1 calc R . . . .
C47 C 0.6855(3) 0.7947(2) 1.10340(19) 0.0310(7) Uani 1 1 d . . . . .
C48 C 0.5576(6) 0.8524(4) 1.2210(2) 0.0745(17) Uani 1 1 d . . . . .
H48A H 0.5736 0.7829 1.2288 0.089 Uiso 1 1 calc R . . . .
H48B H 0.4566 0.8838 1.2234 0.089 Uiso 1 1 calc R . . . .
C49 C 0.6250(4) 0.8922(2) 1.2827(2) 0.0391(9) Uani 1 1 d . . . . .
C50 C 0.7640(5) 0.8575(3) 1.2940(2) 0.0504(11) Uani 1 1 d . . . . .
H50 H 0.8185 0.8058 1.2631 0.060 Uiso 1 1 calc R . . . .
C51 C 0.8264(4) 0.8963(3) 1.3494(2) 0.0503(11) Uani 1 1 d . . . . .
H51 H 0.9229 0.8707 1.3561 0.060 Uiso 1 1 calc R . . . .
C52 C 0.7500(4) 0.9717(3) 1.3951(2) 0.0465(10) Uani 1 1 d . . . . .
C53 C 0.6099(4) 1.0053(3) 1.3842(2) 0.0453(9) Uani 1 1 d . . . . .
H53 H 0.5545 1.0562 1.4156 0.054 Uiso 1 1 calc R . . . .
C54 C 0.5487(4) 0.9667(3) 1.3288(2) 0.0414(9) Uani 1 1 d . . . . .
H54 H 0.4522 0.9918 1.3221 0.050 Uiso 1 1 calc R . . . .
C55 C 0.8180(6) 1.0160(4) 1.4541(3) 0.0828(18) Uani 1 1 d . . . . .
H55A H 0.7967 1.0853 1.4435 0.099 Uiso 1 1 calc R . . . .
H55B H 0.9194 0.9878 1.4478 0.099 Uiso 1 1 calc R . . . .
C56 C 0.7737(6) 1.0027(4) 1.5371(2) 0.0686(13) Uani 1 1 d . . . . .
H56A H 0.6748 1.0352 1.5452 0.103 Uiso 1 1 calc GR . . . .
H56B H 0.8263 1.0299 1.5719 0.103 Uiso 1 1 calc GR . . . .
H56C H 0.7915 0.9343 1.5478 0.103 Uiso 1 1 calc GR . . . .
C27A C 1.2539(18) 0.4888(17) 0.0235(14) 0.056(4) Uani 0.5 1 d . . P A 1
H27A H 1.2954 0.4331 -0.0108 0.067 Uiso 0.5 1 calc R . P A 1
H27B H 1.1691 0.4799 0.0491 0.067 Uiso 0.5 1 calc R . P A 1
C28B C 1.2180(15) 0.5744(7) -0.0220(7) 0.093(5) Uani 0.5 1 d . . P A 1
H28D H 1.1679 0.6287 0.0109 0.139 Uiso 0.5 1 calc GR . P A 1
H28E H 1.1591 0.5671 -0.0637 0.139 Uiso 0.5 1 calc GR . P A 1
H28F H 1.3024 0.5859 -0.0444 0.139 Uiso 0.5 1 calc GR . P A 1
C27B C 1.2979(18) 0.4971(16) 0.0086(13) 0.044(3) Uani 0.5 1 d . . P A 2
H27C H 1.3212 0.4322 -0.0142 0.053 Uiso 0.5 1 calc R . P A 2
H27D H 1.3336 0.5386 -0.0269 0.053 Uiso 0.5 1 calc R . P A 2
C28A C 1.1373(11) 0.5388(9) 0.0228(6) 0.071(3) Uani 0.5 1 d . . P A 2
H28A H 1.1046 0.4995 0.0608 0.106 Uiso 0.5 1 calc GR . P A 2
H28B H 1.0915 0.5386 -0.0259 0.106 Uiso 0.5 1 calc GR . P A 2
H28C H 1.1155 0.6045 0.0422 0.106 Uiso 0.5 1 calc GR . P A 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
Pd1 Cl1 2.2807(10) . ?
Pd1 Cl2 2.2892(11) . ?
Pd1 P1 2.3426(10) . ?
Pd1 P2 2.3276(10) . ?
P1 C1 1.820(3) . ?
P1 C7 1.825(3) . ?
P1 C13 1.821(3) . ?
P2 C29 1.819(3) . ?
P2 C35 1.821(3) . ?
P2 C41 1.836(3) . ?
O1 C19 1.330(4) . ?
O1 C20 1.472(4) . ?
O2 C19 1.212(4) . ?
O3 C47 1.320(4) . ?
O3 C48 1.472(4) . ?
O4 C47 1.190(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.388(5) . ?
C3 C4 1.371(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.389(5) . ?
C7 C8 1.396(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.384(6) . ?
C11 C12 1.381(5) . ?
C13 C14 1.391(4) . ?
C13 C18 1.401(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.395(4) . ?
C16 C19 1.502(4) . ?
C17 C18 1.379(4) . ?
C20 C21 1.501(5) . ?
C21 C22 1.375(5) . ?
C21 C26 1.393(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.387(6) . ?
C24 C25 1.381(6) . ?
C24 C27A 1.57(2) . ?
C24 C27B 1.50(2) . ?
C25 C26 1.379(6) . ?
C29 C30 1.400(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.384(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.380(5) . ?
C33 C34 1.382(5) . ?
C35 C36 1.402(4) . ?
C35 C40 1.385(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.371(5) . ?
C38 C39 1.387(5) . ?
C39 C40 1.390(4) . ?
C41 C42 1.375(4) . ?
C41 C46 1.397(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.384(4) . ?
C44 C45 1.384(4) . ?
C44 C47 1.505(4) . ?
C45 C46 1.389(4) . ?
C48 C49 1.500(6) . ?
C49 C50 1.370(6) . ?
C49 C54 1.376(5) . ?
C50 C51 1.383(6) . ?
C51 C52 1.382(6) . ?
C52 C53 1.380(6) . ?
C52 C55 1.505(6) . ?
C53 C54 1.374(6) . ?
C55 C56 1.515(6) . ?
C27A C28B 1.44(2) . ?
C27B C28A 1.569(17) . ?

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
Cl1 Pd1 Cl2 178.18(4) . . ?
Cl1 Pd1 P1 89.01(4) . . ?
Cl1 Pd1 P2 92.00(4) . . ?
Cl2 Pd1 P1 91.96(4) . . ?
Cl2 Pd1 P2 87.31(4) . . ?
P2 Pd1 P1 169.99(3) . . ?
C1 P1 Pd1 119.99(10) . . ?
C1 P1 C7 105.05(14) . . ?
C1 P1 C13 104.14(14) . . ?
C7 P1 Pd1 107.29(11) . . ?
C13 P1 Pd1 113.64(10) . . ?
C13 P1 C7 105.59(13) . . ?
C29 P2 Pd1 117.48(10) . . ?
C29 P2 C35 103.93(13) . . ?
C29 P2 C41 104.82(14) . . ?
C35 P2 Pd1 116.39(10) . . ?
C35 P2 C41 105.10(13) . . ?
C41 P2 Pd1 107.90(10) . . ?
C19 O1 C20 116.1(2) . . ?
C47 O3 C48 117.5(3) . . ?
C2 C1 P1 122.7(2) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 P1 118.6(2) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 120.0(3) . . ?
C8 C7 P1 118.9(2) . . ?
C12 C7 P1 121.8(3) . . ?
C12 C7 C8 119.2(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 119.7(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C7 120.4(3) . . ?
C14 C13 P1 123.2(2) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 P1 117.5(2) . . ?
C15 C14 C13 120.1(3) . . ?
C16 C15 C14 120.1(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 C19 122.2(3) . . ?
C17 C16 C19 117.6(3) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C13 120.6(3) . . ?
O1 C19 C16 112.1(2) . . ?
O2 C19 O1 124.6(3) . . ?
O2 C19 C16 123.2(3) . . ?
O1 C20 C21 110.1(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 C26 118.0(3) . . ?
C26 C21 C20 120.3(3) . . ?
C21 C22 C23 120.9(3) . . ?
C22 C23 C24 121.5(4) . . ?
C23 C24 C27A 127.7(9) . . ?
C23 C24 C27B 115.3(8) . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 C27A 114.2(9) . . ?
C25 C24 C27B 126.5(8) . . ?
C26 C25 C24 121.4(4) . . ?
C25 C26 C21 120.7(3) . . ?
C30 C29 P2 122.8(2) . . ?
C34 C29 P2 118.0(2) . . ?
C34 C29 C30 119.1(3) . . ?
C31 C30 C29 119.7(3) . . ?
C30 C31 C32 120.6(3) . . ?
C33 C32 C31 120.1(3) . . ?
C32 C33 C34 120.1(3) . . ?
C33 C34 C29 120.4(3) . . ?
C36 C35 P2 119.5(2) . . ?
C40 C35 P2 120.9(2) . . ?
C40 C35 C36 119.5(3) . . ?
C37 C36 C35 119.6(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C39 120.3(3) . . ?
C38 C39 C40 119.9(3) . . ?
C35 C40 C39 120.2(3) . . ?
C42 C41 P2 122.6(2) . . ?
C42 C41 C46 119.9(3) . . ?
C46 C41 P2 117.5(2) . . ?
C41 C42 C43 120.1(3) . . ?
C44 C43 C42 120.1(3) . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 C47 122.1(3) . . ?
C45 C44 C47 117.9(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 119.9(3) . . ?
O3 C47 C44 111.5(3) . . ?
O4 C47 O3 124.5(3) . . ?
O4 C47 C44 124.0(3) . . ?
O3 C48 C49 108.5(3) . . ?
C50 C49 C48 121.6(4) . . ?
C50 C49 C54 117.9(4) . . ?
C54 C49 C48 120.5(4) . . ?
C49 C50 C51 121.4(4) . . ?
C52 C51 C50 120.7(4) . . ?
C51 C52 C55 121.0(4) . . ?
C53 C52 C51 117.5(4) . . ?
C53 C52 C55 121.5(4) . . ?
C54 C53 C52 121.4(4) . . ?
C53 C54 C49 121.1(4) . . ?
C52 C55 C56 114.4(4) . . ?
C28B C27A C24 111.3(14) . . ?
C24 C27B C28A 106.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
