# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Palladacycle
_database_code_depnum_ccdc_archive 'CCDC 2087488'
loop_
_audit_author_name
_audit_author_address
'Dastagiri Reddy Nareddula'
;Pondicherry University
India
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_Palladacycle        
;
PROBLEM: Atom N2              has ADP max/min Ratio .....        7.0 prolat
RESPONSE: Quality of the crystal was bad and could not diffract well
;
_vrf_PLAT201_Palladacycle        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Quality of the crystal was bad and could not diffract well
;
# Added during the CSD deposition process: Wednesday 02 June 2021 07:31 AM
# end Validation Reply Form


_audit_creation_date             2021-05-31T12:03:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C37 H29 Cl N5 O P Pd, 2(C3 H6 O)'
_chemical_formula_sum            'C43 H41 Cl N5 O3 P Pd'
_chemical_formula_weight         848.63

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

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_cell_length_a                   9.5617(4)
_cell_length_b                   39.7290(15)
_cell_length_c                   10.2744(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.477(3)
_cell_angle_gamma                90
_cell_volume                     3899.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9303
_cell_measurement_theta_min      3.9173
_cell_measurement_theta_max      29.0274

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

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744

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

_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_T_min  0.92838
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 15.9821
_diffrn_orient_matrix_ub_11      -0.0060303
_diffrn_orient_matrix_ub_12      -0.0147065
_diffrn_orient_matrix_ub_13      0.0384031
_diffrn_orient_matrix_ub_21      -0.0189738
_diffrn_orient_matrix_ub_22      -0.0093839
_diffrn_orient_matrix_ub_23      -0.0567314
_diffrn_orient_matrix_ub_31      0.0715106
_diffrn_orient_matrix_ub_32      -0.0037366
_diffrn_orient_matrix_ub_33      -0.0087908
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_number            29580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.929
_diffrn_reflns_theta_max         29.104
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_reflns_Friedel_coverage         0
_reflns_number_total             9220
_reflns_number_gt                7615
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+110.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9220
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1159
_refine_ls_wR_factor_ref         0.2373
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.243
_refine_diff_density_min         -3.942
_refine_diff_density_rms         0.152

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'

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 0.72398(7) 0.36337(2) 0.76281(6) 0.01372(15) Uani 1 1 d . . . . .
P1 P 0.7235(2) 0.41272(5) 0.6395(2) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.5927(7) 0.32975(16) 0.9741(7) 0.0144(14) Uani 1 1 d . . . . .
C1 C 0.6926(8) 0.32271(18) 0.8886(7) 0.0099(14) Uiso 1 1 d . . . . .
N3 N 0.4655(8) 0.37112(17) 1.0804(7) 0.0222(16) Uani 1 1 d . . . . .
N4 N 0.5626(7) 0.41705(17) 0.8922(7) 0.0180(14) Uani 1 1 d . . . . .
N1 N 0.7284(7) 0.29127(17) 0.9080(7) 0.0166(14) Uani 1 1 d . . . . .
C32 C 0.8370(8) 0.4448(2) 0.7113(8) 0.0170(16) Uani 1 1 d . . . . .
C31 C 0.5133(10) 0.4636(2) 0.6297(9) 0.0243(19) Uani 1 1 d . . . . .
H31 H 0.582261 0.4792 0.653413 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5468(8) 0.3632(2) 0.9859(8) 0.0193(16) Uani 1 1 d . . . . .
C26 C 0.5488(8) 0.4303(2) 0.6138(8) 0.0179(17) Uani 1 1 d . . . . .
C5 C 0.4719(8) 0.4271(2) 0.9867(8) 0.0160(16) Uani 1 1 d . . . . .
C23 C 0.9006(11) 0.4133(2) 0.2266(9) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.937832 0.4134 0.144428 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9041(10) 0.4391(3) 0.8359(9) 0.027(2) Uani 1 1 d . . . . .
H37 H 0.881674 0.420124 0.883554 0.032 Uiso 1 1 calc R U . . .
C35 C 1.0340(11) 0.4901(3) 0.8174(11) 0.035(2) Uani 1 1 d . . . . .
H35 H 1.100525 0.50506 0.852047 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9687(10) 0.4969(2) 0.6969(10) 0.027(2) Uani 1 1 d . . . . .
H34 H 0.98978 0.516383 0.651772 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2721(10) 0.4513(3) 0.5731(11) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.180194 0.458542 0.55863 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7621(12) 0.4218(3) 0.2415(11) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.706357 0.428423 0.169709 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5981(8) 0.3857(2) 0.8889(8) 0.0159(16) Uani 1 1 d . . . . .
C11 C 0.6499(9) 0.2769(2) 1.0060(8) 0.0193(17) Uani 1 1 d . . . . .
H11 H 0.654826 0.25486 1.035921 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3059(10) 0.4179(3) 0.5573(10) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.23663 0.402446 0.532662 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9838(10) 0.4047(2) 0.3363(10) 0.028(2) Uani 1 1 d . . . . .
H22 H 1.077754 0.399499 0.327517 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8712(9) 0.4741(2) 0.6448(9) 0.0212(18) Uani 1 1 d . . . . .
H33 H 0.827903 0.478422 0.563796 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3409(10) 0.4711(2) 1.0862(10) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.309114 0.493272 1.086273 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4430(9) 0.4073(2) 0.5781(9) 0.0236(19) Uani 1 1 d . . . . .
H27 H 0.465061 0.38469 0.568188 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7053(10) 0.4202(3) 0.3654(9) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.610966 0.425061 0.374243 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4254(10) 0.4606(2) 0.9900(9) 0.0242(19) Uani 1 1 d . . . . .
H6 H 0.452106 0.475697 0.92651 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7874(8) 0.4117(2) 0.4737(7) 0.0146(15) Uani 1 1 d . . . . .
C9 C 0.3431(11) 0.4167(3) 1.1812(11) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.314743 0.402149 1.245878 0.044 Uiso 1 1 calc R U . . .
C0AA C 0.5661(10) 0.3014(2) 1.0481(8) 0.0218(18) Uani 1 1 d . . . . .
H0AA H 0.502741 0.299714 1.113964 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4275(9) 0.4046(2) 1.0834(9) 0.0208(18) Uani 1 1 d . . . . .
C8 C 0.3022(12) 0.4495(3) 1.1829(11) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.247907 0.457247 1.249571 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3753(11) 0.4740(3) 0.6105(10) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.352317 0.496518 0.623033 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0019(11) 0.4616(3) 0.8864(11) 0.037(3) Uani 1 1 d . . . . .
H36 H 1.046402 0.457496 0.967136 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9284(9) 0.4038(2) 0.4571(9) 0.0208(18) Uani 1 1 d . . . . .
H21 H 0.985303 0.3979 0.529151 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8667(3) 0.33342(6) 0.6183(2) 0.0277(5) Uani 1 1 d . . . . .
O1 O 0.6520(6) 0.24341(16) 0.7294(7) 0.0265(15) Uani 1 1 d . . . . .
N13 N 0.8782(7) 0.22868(19) 0.6943(8) 0.0226(16) Uani 1 1 d . . . . .
H13 H 0.961505 0.23078 0.728254 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8636(10) 0.2063(2) 0.5876(9) 0.0244(19) Uani 1 1 d . . . . .
C12 C 0.8386(8) 0.2731(2) 0.8446(9) 0.0177(16) Uani 1 1 d . . . . .
H12A H 0.898308 0.261984 0.910114 0.021 Uiso 1 1 calc R U . . .
H12B H 0.895658 0.288929 0.798343 0.021 Uiso 1 1 calc R U . . .
O2 O 0.9601(11) 0.2707(3) 0.1635(10) 0.066(3) Uani 1 1 d . . . . .
C15 C 0.9852(11) 0.1958(2) 0.5319(11) 0.033(2) Uani 1 1 d . . . . .
H15 H 1.071972 0.202127 0.568394 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7346(12) 0.1951(3) 0.5382(12) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.652885 0.201009 0.578438 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9766(15) 0.1756(3) 0.4200(12) 0.050(3) Uani 1 1 d . . . . .
H16 H 1.058051 0.168509 0.382097 0.06 Uiso 1 1 calc R U . . .
C43 C 0.1760(15) 0.3209(3) 0.9667(15) 0.056(4) Uani 1 1 d . . . . .
H43A H 0.269934 0.315954 0.943619 0.084 Uiso 1 1 calc R U . . .
H43B H 0.111763 0.306688 0.918024 0.084 Uiso 1 1 calc R U . . .
H43C H 0.166973 0.317065 1.058214 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7294(16) 0.1748(3) 0.4262(13) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.643682 0.16695 0.392355 0.066 Uiso 1 1 calc R U . . .
O3 O 0.079(2) 0.3735(5) 1.0176(17) 0.149(7) Uani 1 1 d . . . . .
C13 C 0.7787(9) 0.2472(2) 0.7499(9) 0.0189(17) Uani 1 1 d . . . . .
C17 C 0.8503(17) 0.1664(3) 0.3668(12) 0.055(4) Uani 1 1 d . . . . .
H17 H 0.845565 0.154354 0.289198 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8624(16) 0.3230(3) 0.2422(12) 0.053(4) Uani 1 1 d . . . . .
H38A H 0.923437 0.334091 0.184035 0.079 Uiso 1 1 calc R U . . .
H38B H 0.879537 0.331432 0.328929 0.079 Uiso 1 1 calc R U . . .
H38C H 0.766806 0.327224 0.214715 0.079 Uiso 1 1 calc R U . . .
C39 C 0.8905(13) 0.2848(3) 0.2402(12) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.817(2) 0.2665(4) 0.3399(15) 0.083(6) Uani 1 1 d . . . . .
H40A H 0.844161 0.243245 0.339327 0.125 Uiso 1 1 calc R U . . .
H40B H 0.717477 0.268122 0.321811 0.125 Uiso 1 1 calc R U . . .
H40C H 0.839618 0.276035 0.423924 0.125 Uiso 1 1 calc R U . . .
C41 C 0.1821(17) 0.3770(4) 0.8266(15) 0.081(6) Uani 1 1 d . . . . .
H41A H 0.269077 0.368914 0.795293 0.122 Uiso 1 1 calc R U . . .
H41B H 0.192524 0.400083 0.852949 0.122 Uiso 1 1 calc R U . . .
H41C H 0.110499 0.375337 0.758497 0.122 Uiso 1 1 calc R U . . .
C42 C 0.144(2) 0.3571(6) 0.936(2) 0.092(6) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 2.013(8) . ?
Pd1 C1 2.099(7) . ?
Pd1 P1 2.334(2) . ?
Pd1 Cl1 2.378(2) . ?
P1 C32 1.809(9) . ?
P1 C26 1.819(8) . ?
P1 C20 1.835(8) . ?
N2 C1 1.354(9) . ?
N2 C0AA 1.388(10) . ?
N2 C3 1.408(10) . ?
C1 N1 1.308(9) . ?
N3 C3 1.307(10) . ?
N3 C4 1.379(10) . ?
N4 C2 1.291(10) . ?
N4 C5 1.388(10) . ?
N1 C11 1.403(10) . ?
N1 C12 1.454(10) . ?
C32 C33 1.396(12) . ?
C32 C37 1.424(12) . ?
C31 C26 1.378(12) . ?
C31 C30 1.389(13) . ?
C31 H31 0.93 . ?
C3 C2 1.441(11) . ?
C26 C27 1.399(12) . ?
C5 C6 1.406(11) . ?
C5 C4 1.414(12) . ?
C23 C24 1.381(15) . ?
C23 C22 1.395(15) . ?
C23 H23 0.93 . ?
C37 C36 1.378(13) . ?
C37 H37 0.93 . ?
C35 C36 1.378(15) . ?
C35 C34 1.388(15) . ?
C35 H35 0.93 . ?
C34 C33 1.390(12) . ?
C34 H34 0.93 . ?
C29 C28 1.378(16) . ?
C29 C30 1.379(16) . ?
C29 H29 0.93 . ?
C24 C25 1.406(14) . ?
C24 H24 0.93 . ?
C11 C0AA 1.343(12) . ?
C11 H11 0.93 . ?
C28 C27 1.385(12) . ?
C28 H28 0.93 . ?
C22 C21 1.370(12) . ?
C22 H22 0.93 . ?
C33 H33 0.93 . ?
C7 C6 1.369(13) . ?
C7 C8 1.378(15) . ?
C7 H7 0.93 . ?
C27 H27 0.93 . ?
C25 C20 1.376(12) . ?
C25 H25 0.93 . ?
C6 H6 0.93 . ?
C20 C21 1.402(11) . ?
C9 C8 1.359(14) . ?
C9 C4 1.401(12) . ?
C9 H9 0.93 . ?
C0AA H0AA 0.93 . ?
C8 H8 0.93 . ?
C30 H30 0.93 . ?
C36 H36 0.93 . ?
C21 H21 0.93 . ?
O1 C13 1.230(10) . ?
N13 C13 1.348(10) . ?
N13 C14 1.415(11) . ?
N13 H13 0.86 . ?
C14 C15 1.381(13) . ?
C14 C19 1.386(14) . ?
C12 C13 1.512(12) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
O2 C39 1.193(14) . ?
C15 C16 1.401(15) . ?
C15 H15 0.93 . ?
C19 C18 1.404(16) . ?
C19 H19 0.93 . ?
C16 C17 1.354(19) . ?
C16 H16 0.93 . ?
C43 C42 1.50(2) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C18 C17 1.372(19) . ?
C18 H18 0.93 . ?
O3 C42 1.25(2) . ?
C17 H17 0.93 . ?
C38 C39 1.540(17) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.464(19) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 C42 1.44(2) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?

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
C2 Pd1 C1 80.7(3) . . ?
C2 Pd1 P1 89.5(2) . . ?
C1 Pd1 P1 169.7(2) . . ?
C2 Pd1 Cl1 176.2(2) . . ?
C1 Pd1 Cl1 95.8(2) . . ?
P1 Pd1 Cl1 93.97(8) . . ?
C32 P1 C26 108.7(4) . . ?
C32 P1 C20 100.1(4) . . ?
C26 P1 C20 102.4(4) . . ?
C32 P1 Pd1 112.5(3) . . ?
C26 P1 Pd1 112.4(3) . . ?
C20 P1 Pd1 119.6(3) . . ?
C1 N2 C0AA 109.8(6) . . ?
C1 N2 C3 118.9(6) . . ?
C0AA N2 C3 130.8(7) . . ?
N1 C1 N2 106.6(7) . . ?
N1 C1 Pd1 141.8(6) . . ?
N2 C1 Pd1 111.3(5) . . ?
C3 N3 C4 114.4(7) . . ?
C2 N4 C5 117.8(7) . . ?
C1 N1 C11 110.6(7) . . ?
C1 N1 C12 126.6(7) . . ?
C11 N1 C12 122.7(7) . . ?
C33 C32 C37 117.7(8) . . ?
C33 C32 P1 122.4(7) . . ?
C37 C32 P1 119.7(7) . . ?
C26 C31 C30 120.5(10) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
N3 C3 N2 119.3(7) . . ?
N3 C3 C2 126.6(8) . . ?
N2 C3 C2 114.2(7) . . ?
C31 C26 C27 118.6(8) . . ?
C31 C26 P1 125.5(7) . . ?
C27 C26 P1 115.9(7) . . ?
N4 C5 C6 119.7(8) . . ?
N4 C5 C4 121.8(7) . . ?
C6 C5 C4 118.5(7) . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C36 C37 C32 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C36 C35 C34 121.1(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C34 C33 119.0(9) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C28 C29 C30 119.6(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
N4 C2 C3 118.9(7) . . ?
N4 C2 Pd1 127.4(6) . . ?
C3 C2 Pd1 113.7(6) . . ?
C0AA C11 N1 106.4(7) . . ?
C0AA C11 H11 126.8 . . ?
N1 C11 H11 126.8 . . ?
C29 C28 C27 120.0(10) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C21 C22 C23 120.6(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C34 C33 C32 121.5(9) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C6 C7 C8 121.0(9) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C28 C27 C26 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C20 C25 C24 120.9(9) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C7 C6 C5 120.3(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C25 C20 C21 118.3(8) . . ?
C25 C20 P1 123.0(7) . . ?
C21 C20 P1 118.6(6) . . ?
C8 C9 C4 120.9(9) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C0AA N2 106.5(7) . . ?
C11 C0AA H0AA 126.7 . . ?
N2 C0AA H0AA 126.7 . . ?
N3 C4 C9 120.5(8) . . ?
N3 C4 C5 120.4(7) . . ?
C9 C4 C5 119.1(8) . . ?
C9 C8 C7 120.2(9) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C29 C30 C31 120.5(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C37 C36 C35 120.1(10) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C13 N13 C14 128.6(8) . . ?
C13 N13 H13 115.7 . . ?
C14 N13 H13 115.7 . . ?
C15 C14 C19 120.3(9) . . ?
C15 C14 N13 117.0(8) . . ?
C19 C14 N13 122.7(8) . . ?
N1 C12 C13 111.4(7) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
C14 C15 C16 119.4(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C14 C19 C18 118.9(11) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C17 C16 C15 120.4(11) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 C19 120.2(12) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O1 C13 N13 124.6(8) . . ?
O1 C13 C12 122.4(8) . . ?
N13 C13 C12 112.9(7) . . ?
C16 C17 C18 120.6(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 121.9(14) . . ?
O2 C39 C38 125.0(13) . . ?
C40 C39 C38 113.0(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C41 113(2) . . ?
O3 C42 C43 117.7(19) . . ?
C41 C42 C43 129.4(19) . . ?

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
C0AA N2 C1 N1 -0.3(9) . . . . ?
C3 N2 C1 N1 172.3(7) . . . . ?
C0AA N2 C1 Pd1 174.9(6) . . . . ?
C3 N2 C1 Pd1 -12.5(9) . . . . ?
N2 C1 N1 C11 1.0(9) . . . . ?
Pd1 C1 N1 C11 -171.7(7) . . . . ?
N2 C1 N1 C12 -175.8(7) . . . . ?
Pd1 C1 N1 C12 11.5(14) . . . . ?
C26 P1 C32 C33 -65.7(8) . . . . ?
C20 P1 C32 C33 41.2(8) . . . . ?
Pd1 P1 C32 C33 169.2(6) . . . . ?
C26 P1 C32 C37 119.7(7) . . . . ?
C20 P1 C32 C37 -133.5(7) . . . . ?
Pd1 P1 C32 C37 -5.4(8) . . . . ?
C4 N3 C3 N2 179.6(8) . . . . ?
C4 N3 C3 C2 0.2(13) . . . . ?
C1 N2 C3 N3 -170.4(8) . . . . ?
C0AA N2 C3 N3 0.3(14) . . . . ?
C1 N2 C3 C2 9.1(11) . . . . ?
C0AA N2 C3 C2 179.9(8) . . . . ?
C30 C31 C26 C27 0.0(13) . . . . ?
C30 C31 C26 P1 -178.3(7) . . . . ?
C32 P1 C26 C31 8.1(9) . . . . ?
C20 P1 C26 C31 -97.2(8) . . . . ?
Pd1 P1 C26 C31 133.3(7) . . . . ?
C32 P1 C26 C27 -170.2(6) . . . . ?
C20 P1 C26 C27 84.5(7) . . . . ?
Pd1 P1 C26 C27 -45.1(7) . . . . ?
C2 N4 C5 C6 -177.1(8) . . . . ?
C2 N4 C5 C4 4.9(12) . . . . ?
C33 C32 C37 C36 -1.6(14) . . . . ?
P1 C32 C37 C36 173.2(8) . . . . ?
C36 C35 C34 C33 -1.2(15) . . . . ?
C22 C23 C24 C25 -2.6(15) . . . . ?
C5 N4 C2 C3 -2.5(12) . . . . ?
C5 N4 C2 Pd1 178.8(6) . . . . ?
N3 C3 C2 N4 0.0(14) . . . . ?
N2 C3 C2 N4 -179.5(8) . . . . ?
N3 C3 C2 Pd1 178.9(7) . . . . ?
N2 C3 C2 Pd1 -0.6(9) . . . . ?
C1 N1 C11 C0AA -1.4(10) . . . . ?
C12 N1 C11 C0AA 175.6(8) . . . . ?
C30 C29 C28 C27 -0.4(16) . . . . ?
C24 C23 C22 C21 1.5(15) . . . . ?
C35 C34 C33 C32 0.6(13) . . . . ?
C37 C32 C33 C34 0.8(13) . . . . ?
P1 C32 C33 C34 -173.9(7) . . . . ?
C29 C28 C27 C26 -0.7(15) . . . . ?
C31 C26 C27 C28 0.9(13) . . . . ?
P1 C26 C27 C28 179.4(7) . . . . ?
C23 C24 C25 C20 2.6(16) . . . . ?
C8 C7 C6 C5 1.4(16) . . . . ?
N4 C5 C6 C7 -177.1(9) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C24 C25 C20 C21 -1.5(14) . . . . ?
C24 C25 C20 P1 174.8(8) . . . . ?
C32 P1 C20 C25 -116.9(8) . . . . ?
C26 P1 C20 C25 -5.0(9) . . . . ?
Pd1 P1 C20 C25 119.9(7) . . . . ?
C32 P1 C20 C21 59.4(7) . . . . ?
C26 P1 C20 C21 171.3(7) . . . . ?
Pd1 P1 C20 C21 -63.8(7) . . . . ?
N1 C11 C0AA N2 1.2(10) . . . . ?
C1 N2 C0AA C11 -0.6(10) . . . . ?
C3 N2 C0AA C11 -172.0(8) . . . . ?
C3 N3 C4 C9 -178.6(9) . . . . ?
C3 N3 C4 C5 2.2(13) . . . . ?
C8 C9 C4 N3 -178.3(11) . . . . ?
C8 C9 C4 C5 1.0(17) . . . . ?
N4 C5 C4 N3 -4.9(13) . . . . ?
C6 C5 C4 N3 177.1(8) . . . . ?
N4 C5 C4 C9 175.9(9) . . . . ?
C6 C5 C4 C9 -2.2(14) . . . . ?
C4 C9 C8 C7 1.4(19) . . . . ?
C6 C7 C8 C9 -2.6(18) . . . . ?
C28 C29 C30 C31 1.4(16) . . . . ?
C26 C31 C30 C29 -1.1(15) . . . . ?
C32 C37 C36 C35 1.1(16) . . . . ?
C34 C35 C36 C37 0.3(17) . . . . ?
C23 C22 C21 C20 -0.4(14) . . . . ?
C25 C20 C21 C22 0.4(13) . . . . ?
P1 C20 C21 C22 -176.1(7) . . . . ?
C13 N13 C14 C15 166.7(9) . . . . ?
C13 N13 C14 C19 -12.7(16) . . . . ?
C1 N1 C12 C13 -109.2(9) . . . . ?
C11 N1 C12 C13 74.4(10) . . . . ?
C19 C14 C15 C16 4.1(16) . . . . ?
N13 C14 C15 C16 -175.3(9) . . . . ?
C15 C14 C19 C18 -3.8(17) . . . . ?
N13 C14 C19 C18 175.5(11) . . . . ?
C14 C15 C16 C17 0.0(18) . . . . ?
C14 C19 C18 C17 -1(2) . . . . ?
C14 N13 C13 O1 12.6(16) . . . . ?
C14 N13 C13 C12 -168.8(8) . . . . ?
N1 C12 C13 O1 1.8(12) . . . . ?
N1 C12 C13 N13 -176.8(7) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C19 C18 C17 C16 5(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        Palladacycle
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN and acetone'
####################################################################### 
# 
# 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_ndr-mjr-20
_database_code_depnum_ccdc_archive 'CCDC 2087489'
loop_
_audit_author_name
_audit_author_address
'Dastagiri Reddy Nareddula'
;Pondicherry University
India
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;

_audit_creation_date             2021-06-01T20:04:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21  H30  B1  N2  O2'
_chemical_formula_sum            'C20 H30 B N O5'
_chemical_formula_weight         375.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3411(14)
_cell_length_b                   10.4942(16)
_cell_length_c                   21.238(4)
_cell_angle_alpha                90
_cell_angle_beta                 88.740(14)
_cell_angle_gamma                90
_cell_volume                     2081.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6333
_cell_measurement_theta_min      3.4610
_cell_measurement_theta_max      29.5123
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.48
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

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

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_description       block
_exptl_crystal_colour            colorless

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_number            22829
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_reflns_Friedel_coverage         0
_reflns_number_total             5058
_reflns_number_gt                3461
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5058
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.78010(14) 0.67107(13) 0.66893(6) 0.0501(3) Uani 1 1 d . . . . .
O2 O 0.69877(14) 0.80246(13) 0.95720(6) 0.0479(3) Uani 1 1 d . . . . .
O1 O 0.53244(14) 0.85564(13) 0.86299(6) 0.0513(4) Uani 1 1 d . . . . .
O5 O 0.85803(14) 0.36670(15) 0.96536(6) 0.0564(4) Uani 1 1 d . . . . .
O4 O 0.79629(16) 0.31460(15) 0.86497(7) 0.0626(4) Uani 1 1 d . . . . .
C2 C 0.73700(17) 0.74900(15) 0.90090(8) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.93832(16) 0.52854(14) 0.70891(7) 0.0436(4) Uani 1 1 d . . . . .
C4 C 0.68185(17) 0.73565(16) 0.78992(8) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.626272 0.758115 0.755858 0.043 Uiso 1 1 calc R U . . .
C3 C 0.64764(17) 0.78036(15) 0.84896(8) 0.0357(4) Uani 1 1 d . . . . .
C8 C 0.83713(18) 0.61878(16) 0.71497(8) 0.0359(4) Uani 1 1 d . . . . .
C5 C 0.80072(17) 0.65608(15) 0.78110(7) 0.0324(3) Uani 1 1 d . . . . .
C7 C 0.85301(17) 0.66949(15) 0.89235(8) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.909807 0.648614 0.926256 0.04 Uiso 1 1 calc R U . . .
C6 C 0.88527(16) 0.62015(14) 0.83245(7) 0.0309(3) Uani 1 1 d . . . . .
C11 C 1.01245(17) 0.53121(16) 0.82250(8) 0.0362(4) Uani 1 1 d . . . . .
C13 C 1.03329(18) 0.44002(17) 0.87936(8) 0.0414(4) Uani 1 1 d . . . . .
H13A H 1.072375 0.488496 0.913866 0.05 Uiso 1 1 calc R U . . .
H13B H 1.103173 0.375604 0.867344 0.05 Uiso 1 1 calc R U . . .
C10 C 0.9835(2) 0.45144(17) 0.76335(8) 0.0454(4) Uani 1 1 d . . . . .
H10A H 1.06979 0.404987 0.751601 0.055 Uiso 1 1 calc R U . . .
H10B H 0.909397 0.389456 0.773356 0.055 Uiso 1 1 calc R U . . .
C12 C 1.14868(19) 0.6111(2) 0.81272(10) 0.0519(5) Uani 1 1 d . . . . .
H12A H 1.141331 0.660341 0.774843 0.078 Uiso 1 1 calc R U . . .
H12B H 1.230191 0.555598 0.80924 0.078 Uiso 1 1 calc R U . . .
H12C H 1.15977 0.667243 0.847951 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6688(2) 0.2865(2) 0.90183(10) 0.0520(5) Uani 1 1 d . . . . .
C15 C 0.7279(2) 0.2891(2) 0.97102(10) 0.0528(5) Uani 1 1 d . . . . .
C9 C 0.9797(3) 0.4860(2) 0.64622(10) 0.0657(6) Uani 1 1 d . . . . .
H9A H 0.924994 0.412009 0.635547 0.099 Uiso 1 1 calc R U . . .
H9B H 1.079831 0.465205 0.645096 0.099 Uiso 1 1 calc R U . . .
H9C H 0.961837 0.552748 0.616482 0.099 Uiso 1 1 calc R U . . .
B1 B 0.8938(2) 0.37205(19) 0.90327(10) 0.0404(4) Uani 1 1 d . . . . .
C20 C 0.7851(2) 0.7751(3) 1.01099(10) 0.0664(7) Uani 1 1 d . . . . .
H20A H 0.881064 0.804619 1.003071 0.1 Uiso 1 1 calc R U . . .
H20B H 0.786183 0.684854 1.018333 0.1 Uiso 1 1 calc R U . . .
H20C H 0.745441 0.817646 1.047401 0.1 Uiso 1 1 calc R U . . .
C1 C 0.4400(2) 0.8896(2) 0.81235(12) 0.0678(7) Uani 1 1 d . . . . .
H1A H 0.493398 0.937046 0.781138 0.102 Uiso 1 1 calc R U . . .
H1B H 0.362327 0.940827 0.828484 0.102 Uiso 1 1 calc R U . . .
H1C H 0.402575 0.813644 0.793658 0.102 Uiso 1 1 calc R U . . .
C16 C 0.5632(3) 0.3918(3) 0.88707(13) 0.0800(8) Uani 1 1 d . . . . .
H16A H 0.59938 0.471721 0.901891 0.12 Uiso 1 1 calc R U . . .
H16B H 0.472859 0.373964 0.907597 0.12 Uiso 1 1 calc R U . . .
H16C H 0.550704 0.396207 0.842378 0.12 Uiso 1 1 calc R U . . .
C19 C 0.6325(3) 0.3559(3) 1.01797(12) 0.0812(8) Uani 1 1 d . . . . .
H19A H 0.677849 0.35786 1.058086 0.122 Uiso 1 1 calc R U . . .
H19B H 0.543053 0.311306 1.021892 0.122 Uiso 1 1 calc R U . . .
H19C H 0.615478 0.44152 1.004032 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7752(3) 0.1610(3) 0.99640(16) 0.0986(10) Uani 1 1 d . . . . .
H18A H 0.839078 0.121002 0.966415 0.148 Uiso 1 1 calc R U . . .
H18B H 0.692865 0.107721 1.003491 0.148 Uiso 1 1 calc R U . . .
H18C H 0.823506 0.173311 1.035365 0.148 Uiso 1 1 calc R U . . .
C17 C 0.6091(3) 0.1603(3) 0.87986(16) 0.0915(9) Uani 1 1 d . . . . .
H17A H 0.583445 0.167021 0.836467 0.137 Uiso 1 1 calc R U . . .
H17B H 0.525813 0.13891 0.904945 0.137 Uiso 1 1 calc R U . . .
H17C H 0.680235 0.095082 0.884249 0.137 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C8 1.250(2) . ?
O2 C2 1.361(2) . ?
O2 C20 1.442(2) . ?
O1 C3 1.363(2) . ?
O1 C1 1.439(2) . ?
O5 B1 1.354(2) . ?
O5 C15 1.466(2) . ?
O4 B1 1.374(2) . ?
O4 C14 1.441(2) . ?
C2 C7 1.377(2) . ?
C2 C3 1.436(2) . ?
N1 C8 1.342(2) . ?
N1 C9 1.449(2) . ?
N1 C10 1.480(2) . ?
C4 C3 1.370(2) . ?
C4 C5 1.399(2) . ?
C8 C5 1.490(2) . ?
C5 C6 1.412(2) . ?
C7 C6 1.400(2) . ?
C6 C11 1.522(2) . ?
C11 C12 1.534(2) . ?
C11 C10 1.539(2) . ?
C11 C13 1.556(2) . ?
C13 B1 1.561(3) . ?
C14 C17 1.514(3) . ?
C14 C16 1.518(3) . ?
C14 C15 1.581(3) . ?
C15 C19 1.497(3) . ?
C15 C18 1.517(3) . ?

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
C2 O2 C20 118.27(14) . . ?
C3 O1 C1 117.67(15) . . ?
B1 O5 C15 106.81(15) . . ?
B1 O4 C14 108.59(15) . . ?
O2 C2 C7 123.79(15) . . ?
O2 C2 C3 115.76(14) . . ?
C7 C2 C3 120.45(15) . . ?
C8 N1 C9 118.60(16) . . ?
C8 N1 C10 121.54(14) . . ?
C9 N1 C10 118.34(16) . . ?
C3 C4 C5 119.70(15) . . ?
O1 C3 C4 124.45(15) . . ?
O1 C3 C2 115.76(15) . . ?
C4 C3 C2 119.79(15) . . ?
O3 C8 N1 123.09(16) . . ?
O3 C8 C5 121.96(15) . . ?
N1 C8 C5 114.92(14) . . ?
C4 C5 C6 120.79(15) . . ?
C4 C5 C8 116.56(14) . . ?
C6 C5 C8 122.54(14) . . ?
C2 C7 C6 119.81(15) . . ?
C7 C6 C5 119.36(14) . . ?
C7 C6 C11 120.31(14) . . ?
C5 C6 C11 120.32(14) . . ?
C6 C11 C12 109.06(14) . . ?
C6 C11 C10 107.24(13) . . ?
C12 C11 C10 110.30(15) . . ?
C6 C11 C13 112.33(13) . . ?
C12 C11 C13 108.87(14) . . ?
C10 C11 C13 109.04(14) . . ?
C11 C13 B1 114.56(14) . . ?
N1 C10 C11 113.49(14) . . ?
O4 C14 C17 108.48(19) . . ?
O4 C14 C16 105.76(18) . . ?
C17 C14 C16 109.1(2) . . ?
O4 C14 C15 101.56(15) . . ?
C17 C14 C15 116.1(2) . . ?
C16 C14 C15 114.90(19) . . ?
O5 C15 C19 105.93(19) . . ?
O5 C15 C18 105.89(18) . . ?
C19 C15 C18 110.6(2) . . ?
O5 C15 C14 103.82(15) . . ?
C19 C15 C14 114.35(18) . . ?
C18 C15 C14 115.2(2) . . ?
O5 B1 O4 113.93(17) . . ?
O5 B1 C13 121.47(17) . . ?
O4 B1 C13 124.59(17) . . ?
