# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cmrv-rs-4-py-1_cu
_database_code_depnum_ccdc_archive 'CCDC 2095998'
loop_
_audit_author_name
_audit_author_address
'RAHUL SHUKLA'
;IITB chemistry
India
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N3 O Pd, H2 O'
_chemical_formula_sum            'C19 H19 N3 O2 Pd'
_chemical_formula_weight         427.77
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.9750(6)
_cell_length_b                   16.4265(10)
_cell_length_c                   13.4165(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.052(6)
_cell_angle_gamma                90
_cell_volume                     1712.16(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.8440
_cell_measurement_theta_min      4.2980
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    8.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.730
_diffrn_reflns_theta_min         4.323
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -173.00 -11.00   1.00    4.00    -- -101.00   0.00-108.00  162
  2  ω   -122.00  58.00   1.00    4.00    --  -32.00   0.00  36.00  180
  3  ω   -135.00 -11.00   1.00    4.00    -- -101.00  72.00  36.00  124
  4  ω   -135.00 -15.00   1.00    4.00    -- -101.00  72.00-108.00  120
  5  ω   -108.00 -14.00   1.00    4.00    -- -101.00  72.00 108.00   94
  6  ω   -183.00-111.00   1.00    4.00    -- -101.00 -72.00-108.00   72
  7  ω   -135.00 -13.00   1.00    4.00    -- -101.00  72.00 -36.00  122
  8  ω   -108.00 -14.00   1.00    4.00    -- -101.00  72.00-180.00   94
  9  ω    -50.00  49.00   1.00    4.00    --  -32.00  72.00-180.00   99
 10  ω    -52.00 -16.00   1.00    4.00    --  -32.00  72.00  36.00   36
 11  ω    -30.00   0.00   1.00    4.00    --  -32.00 -72.00-108.00   30
 12  ω   -191.00 -78.00   1.00    4.00    -- -101.00 -72.00 108.00  113
 13  ω   -189.00-127.00   1.00    4.00    -- -101.00 -72.00  36.00   62
 14  ω   -178.00-125.00   1.00    4.00    -- -101.00 -72.00-180.00   53
 15  ω   -191.00-183.00   1.00    4.00    -- -101.00   0.00-180.00    8
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1279776000
_diffrn_orient_matrix_UB_12      0.0591585000
_diffrn_orient_matrix_UB_13      -0.0664206000
_diffrn_orient_matrix_UB_21      -0.1513745000
_diffrn_orient_matrix_UB_22      -0.0497428000
_diffrn_orient_matrix_UB_23      0.0219420000
_diffrn_orient_matrix_UB_31      0.0009268000
_diffrn_orient_matrix_UB_32      0.0531596000
_diffrn_orient_matrix_UB_33      0.0948735000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2325
_reflns_number_total             3346
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.58
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.083
_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)+(0.1133P)²+3.8333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2328
_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 O(H,H) groups
2.a Free rotating group:
 O004(H00Q,H00R)
2.b Ternary CH refined with riding coordinates:
 C00A(H00A), C00C(H00C)
2.c Secondary CH2 refined with riding coordinates:
 C00I(H00B,H00I), C00J(H00J,H00K)
2.d Aromatic/amide H refined with riding coordinates:
 C007(H007), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00K(H00L), C00L(H00M), C00M(H00N), C00N(H00O), C00O(H00P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Pd00 Pd 0.66853(9) 0.40048(4) 0.60825(5) 0.0424(3) Uani 1 1 d . . . . .
O002 O 0.7808(10) 0.5207(4) 0.8812(5) 0.0544(17) Uani 1 1 d . . . . .
N003 N 0.4451(10) 0.3365(4) 0.6236(5) 0.0403(16) Uani 1 1 d . . . . .
O004 O 0.9092(12) 0.3936(4) 1.0319(7) 0.068(2) Uani 1 1 d . . . . .
H00Q H 1.0094 0.4110 1.0592 0.102 Uiso 1 1 d G . . . .
H00R H 0.8605 0.4334 0.9962 0.102 Uiso 1 1 d G . . . .
N005 N 0.6525(10) 0.4408(5) 0.7456(6) 0.0435(17) Uani 1 1 d . . . . .
N006 N 0.6907(11) 0.3617(5) 0.4655(6) 0.0457(18) Uani 1 1 d . . . . .
C007 C 0.1993(13) 0.2506(6) 0.5799(7) 0.049(2) Uani 1 1 d . . . . .
H007 H 0.1330 0.2129 0.5334 0.059 Uiso 1 1 calc R . . . .
C008 C 0.4021(12) 0.3560(6) 0.7142(7) 0.043(2) Uani 1 1 d . . . . .
C009 C 0.5124(12) 0.4106(6) 0.7816(7) 0.043(2) Uani 1 1 d . . . . .
C00A C 0.8840(13) 0.4711(6) 0.6293(7) 0.048(2) Uani 1 1 d . . . . .
H00A H 0.9908 0.4402 0.6265 0.058 Uiso 1 1 calc R . . . .
C00B C 0.2499(12) 0.3243(6) 0.7406(7) 0.045(2) Uani 1 1 d . . . . .
C00C C 0.8958(14) 0.5182(6) 0.7297(7) 0.050(2) Uani 1 1 d . . . . .
H00C H 1.0169 0.5213 0.7709 0.060 Uiso 1 1 calc R . . . .
C00D C 0.3438(13) 0.2851(6) 0.5597(7) 0.049(2) Uani 1 1 d . . . . .
H00D H 0.3739 0.2719 0.4971 0.059 Uiso 1 1 calc R . . . .
C00E C 0.1518(14) 0.2712(7) 0.6683(8) 0.056(3) Uani 1 1 d . . . . .
H00E H 0.0489 0.2488 0.6813 0.067 Uiso 1 1 calc R . . . .
C00F C 0.4655(14) 0.4316(6) 0.8729(7) 0.049(2) Uani 1 1 d . . . . .
H00F H 0.5363 0.4674 0.9200 0.059 Uiso 1 1 calc R . . . .
C00G C 0.6421(14) 0.4097(6) 0.3832(7) 0.049(2) Uani 1 1 d . . . . .
H00G H 0.6001 0.4627 0.3920 0.059 Uiso 1 1 calc R . . . .
C00H C 0.3123(14) 0.3996(6) 0.8953(8) 0.053(3) Uani 1 1 d . . . . .
H00H H 0.2820 0.4147 0.9573 0.064 Uiso 1 1 calc R . . . .
C00I C 0.8643(16) 0.5509(7) 0.5696(8) 0.059(3) Uani 1 1 d . . . . .
H00B H 0.7608 0.5529 0.5127 0.071 Uiso 1 1 calc R . . . .
H00I H 0.9685 0.5668 0.5458 0.071 Uiso 1 1 calc R . . . .
C00J C 0.843(2) 0.5965(6) 0.6663(9) 0.066(3) Uani 1 1 d . . . . .
H00J H 0.7238 0.6143 0.6639 0.079 Uiso 1 1 calc R . . . .
H00K H 0.9252 0.6422 0.6860 0.079 Uiso 1 1 calc R . . . .
C00K C 0.2107(14) 0.3490(6) 0.8314(7) 0.051(2) Uani 1 1 d . . . . .
H00L H 0.1088 0.3293 0.8485 0.061 Uiso 1 1 calc R . . . .
C00L C 0.7020(14) 0.3067(6) 0.2717(8) 0.056(3) Uani 1 1 d . . . . .
H00M H 0.7008 0.2874 0.2048 0.068 Uiso 1 1 calc R . . . .
C00M C 0.7455(13) 0.2861(6) 0.4515(7) 0.048(2) Uani 1 1 d . . . . .
H00N H 0.7789 0.2514 0.5092 0.058 Uiso 1 1 calc R . . . .
C00N C 0.6509(16) 0.3852(7) 0.2867(8) 0.060(3) Uani 1 1 d . . . . .
H00O H 0.6220 0.4219 0.2307 0.071 Uiso 1 1 calc R . . . .
C00O C 0.7553(13) 0.2566(6) 0.3561(7) 0.047(2) Uani 1 1 d . . . . .
H00P H 0.7976 0.2034 0.3488 0.056 Uiso 1 1 calc R . . . .
C00P C 0.7721(12) 0.4929(6) 0.7945(7) 0.044(2) Uani 1 1 d . . . . .


_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
Pd00 N003 2.119(7) . ?
Pd00 N005 1.989(7) . ?
Pd00 N006 2.064(7) . ?
Pd00 C00A 2.039(9) . ?
O002 C00P 1.237(10) . ?
N003 C008 1.374(11) . ?
N003 C00D 1.337(12) . ?
O004 H00Q 0.8500 . ?
O004 H00R 0.8498 . ?
N005 C009 1.403(12) . ?
N005 C00P 1.338(12) . ?
N006 C00G 1.340(12) . ?
N006 C00M 1.344(12) . ?
C007 H007 0.9500 . ?
C007 C00D 1.365(14) . ?
C007 C00E 1.367(14) . ?
C008 C009 1.427(13) . ?
C008 C00B 1.436(13) . ?
C009 C00F 1.403(13) . ?
C00A H00A 1.0000 . ?
C00A C00C 1.538(13) . ?
C00A C00I 1.525(14) . ?
C00B C00E 1.404(14) . ?
C00B C00K 1.386(13) . ?
C00C H00C 1.0000 . ?
C00C C00J 1.547(15) . ?
C00C C00P 1.514(14) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00H 1.423(14) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.373(14) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.330(14) . ?
C00I H00B 0.9900 . ?
C00I H00I 0.9900 . ?
C00I C00J 1.541(15) . ?
C00J H00J 0.9900 . ?
C00J H00K 0.9900 . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9500 . ?
C00L C00N 1.380(15) . ?
C00L C00O 1.387(14) . ?
C00M H00N 0.9500 . ?
C00M C00O 1.386(13) . ?
C00N H00O 0.9500 . ?
C00O H00P 0.9500 . ?

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
N005 Pd00 N003 81.0(3) . . ?
N005 Pd00 N006 178.2(3) . . ?
N005 Pd00 C00A 84.9(4) . . ?
N006 Pd00 N003 100.8(3) . . ?
C00A Pd00 N003 165.9(3) . . ?
C00A Pd00 N006 93.3(4) . . ?
C008 N003 Pd00 110.7(6) . . ?
C00D N003 Pd00 130.6(6) . . ?
C00D N003 C008 118.6(8) . . ?
H00Q O004 H00R 104.5 . . ?
C009 N005 Pd00 115.1(6) . . ?
C00P N005 Pd00 118.7(6) . . ?
C00P N005 C009 126.2(8) . . ?
C00G N006 Pd00 120.9(7) . . ?
C00G N006 C00M 118.1(8) . . ?
C00M N006 Pd00 120.9(6) . . ?
C00D C007 H007 120.6 . . ?
C00D C007 C00E 118.7(9) . . ?
C00E C007 H007 120.6 . . ?
N003 C008 C009 117.8(8) . . ?
N003 C008 C00B 121.8(8) . . ?
C009 C008 C00B 120.4(8) . . ?
N005 C009 C008 115.4(8) . . ?
C00F C009 N005 127.2(9) . . ?
C00F C009 C008 117.4(9) . . ?
Pd00 C00A H00A 113.8 . . ?
C00C C00A Pd00 106.9(6) . . ?
C00C C00A H00A 113.8 . . ?
C00I C00A Pd00 115.6(7) . . ?
C00I C00A H00A 113.8 . . ?
C00I C00A C00C 90.4(7) . . ?
C00E C00B C008 115.2(9) . . ?
C00K C00B C008 118.8(9) . . ?
C00K C00B C00E 126.0(9) . . ?
C00A C00C H00C 111.7 . . ?
C00A C00C C00J 89.0(7) . . ?
C00J C00C H00C 111.7 . . ?
C00P C00C C00A 116.5(8) . . ?
C00P C00C H00C 111.7 . . ?
C00P C00C C00J 114.4(9) . . ?
N003 C00D C007 123.4(9) . . ?
N003 C00D H00D 118.3 . . ?
C007 C00D H00D 118.3 . . ?
C007 C00E C00B 122.2(10) . . ?
C007 C00E H00E 118.9 . . ?
C00B C00E H00E 118.9 . . ?
C009 C00F H00F 119.8 . . ?
C009 C00F C00H 120.3(9) . . ?
C00H C00F H00F 119.8 . . ?
N006 C00G H00G 118.7 . . ?
N006 C00G C00N 122.5(9) . . ?
C00N C00G H00G 118.7 . . ?
C00F C00H H00H 119.3 . . ?
C00K C00H C00F 121.5(9) . . ?
C00K C00H H00H 119.3 . . ?
C00A C00I H00B 113.7 . . ?
C00A C00I H00I 113.7 . . ?
C00A C00I C00J 89.6(8) . . ?
H00B C00I H00I 111.0 . . ?
C00J C00I H00B 113.7 . . ?
C00J C00I H00I 113.7 . . ?
C00C C00J H00J 113.7 . . ?
C00C C00J H00K 113.7 . . ?
C00I C00J C00C 89.5(8) . . ?
C00I C00J H00J 113.7 . . ?
C00I C00J H00K 113.7 . . ?
H00J C00J H00K 111.0 . . ?
C00B C00K H00L 119.2 . . ?
C00H C00K C00B 121.6(9) . . ?
C00H C00K H00L 119.2 . . ?
C00N C00L H00M 120.6 . . ?
C00N C00L C00O 118.8(9) . . ?
C00O C00L H00M 120.6 . . ?
N006 C00M H00N 118.7 . . ?
N006 C00M C00O 122.6(9) . . ?
C00O C00M H00N 118.7 . . ?
C00G C00N C00L 119.4(10) . . ?
C00G C00N H00O 120.3 . . ?
C00L C00N H00O 120.3 . . ?
C00L C00O H00P 120.8 . . ?
C00M C00O C00L 118.4(9) . . ?
C00M C00O H00P 120.8 . . ?
O002 C00P N005 125.5(9) . . ?
O002 C00P C00C 122.2(8) . . ?
N005 C00P C00C 112.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# 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_cmrv-rs-884_mo
_database_code_depnum_ccdc_archive 'CCDC 2095999'
loop_
_audit_author_name
_audit_author_address
'RAHUL SHUKLA'
;IITB chemistry
India
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N2 O'
_chemical_formula_sum            'C27 H22 N2 O'
_chemical_formula_weight         390.46
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.933(4)
_cell_length_b                   5.7655(13)
_cell_length_c                   20.387(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.694(19)
_cell_angle_gamma                90
_cell_volume                     2103.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.5340
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.2169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -87.00 -12.00   0.50    8.00    --  -20.00 -72.00 -36.00  150
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057488000
_diffrn_orient_matrix_UB_12      -0.0758476000
_diffrn_orient_matrix_UB_13      0.0265881000
_diffrn_orient_matrix_UB_21      0.0392443000
_diffrn_orient_matrix_UB_22      -0.0125240000
_diffrn_orient_matrix_UB_23      0.0058308000
_diffrn_orient_matrix_UB_31      0.0005833000
_diffrn_orient_matrix_UB_32      0.0960194000
_diffrn_orient_matrix_UB_33      0.0217511000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1449
_reflns_number_total             3693
_reflns_odcompleteness_completeness 88.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2383
_refine_ls_R_factor_gt           0.1125
_refine_ls_restrained_S_all      1.016
_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)+(0.1345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.3469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C19(H19), C21(H21), C24(H24), C16(H16), C20(H20), C2(H2A), C27(H27),
 C26(H26), C3(H3), C25(H25), C17(H17), C4(H4), C8(H8), C9(H9), C7(H7)
2.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O1 O 0.1544(3) 0.4854(8) 0.4520(2) 0.0699(16) Uani 1 1 d . . . . .
N2 N 0.1766(3) 0.4839(8) 0.3444(3) 0.0509(16) Uani 1 1 d . . . . .
H2 H 0.2005 0.4079 0.3148 0.061 Uiso 1 1 calc R . . . .
N1 N 0.1759(3) 0.5745(9) 0.2158(3) 0.0587(17) Uani 1 1 d . . . . .
C23 C 0.4059(4) 0.9148(11) 0.3321(3) 0.0427(16) Uani 1 1 d . . . . .
C22 C 0.4487(3) 1.1150(10) 0.3178(3) 0.0414(17) Uani 1 1 d . . . . .
C15 C 0.3228(4) 0.3922(10) 0.5023(4) 0.0514(19) Uani 1 1 d . . . . .
C1 C 0.1355(4) 0.6789(11) 0.3219(3) 0.0468(18) Uani 1 1 d . . . . .
C19 C 0.4983(4) 0.8152(11) 0.4185(3) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.5153 0.7154 0.4534 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2977(4) 0.1885(10) 0.4616(3) 0.0484(18) Uani 1 1 d . . . . .
H13 H 0.3403 0.0927 0.4476 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5171(4) 1.1493(12) 0.3531(4) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.5468 1.2794 0.3430 0.063 Uiso 1 1 calc R . . . .
C24 C 0.3389(4) 0.8827(11) 0.2956(3) 0.0512(19) Uani 1 1 d . . . . .
H24 H 0.3087 0.7532 0.3053 0.061 Uiso 1 1 calc R . . . .
C5 C 0.1005(4) 0.9240(11) 0.2253(4) 0.0504(19) Uani 1 1 d . . . . .
C16 C 0.3694(4) 0.5636(10) 0.4727(3) 0.0486(18) Uani 1 1 d . . . . .
H16 H 0.3941 0.6715 0.5019 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5424(4) 1.0015(11) 0.4015(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.5901 1.0254 0.4236 0.072 Uiso 1 1 calc R . . . .
C6 C 0.1372(4) 0.7245(11) 0.2524(3) 0.055(2) Uani 1 1 d . . . . .
C18 C 0.4296(4) 0.7733(11) 0.3849(3) 0.0467(17) Uani 1 1 d . . . . .
C2 C 0.0937(4) 0.8233(11) 0.3582(3) 0.0545(19) Uani 1 1 d . . . . .
H2A H 0.0894 0.7927 0.4036 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2307(4) 0.1877(11) 0.4110(3) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.2367 0.1003 0.3693 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4228(5) 1.2652(12) 0.2669(3) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.4520 1.3959 0.2565 0.069 Uiso 1 1 calc R . . . .
C10 C 0.1836(4) 0.3997(11) 0.4064(4) 0.0506(18) Uani 1 1 d . . . . .
C26 C 0.3579(5) 1.2267(13) 0.2333(4) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.3408 1.3333 0.2002 0.077 Uiso 1 1 calc R . . . .
C3 C 0.0574(4) 1.0150(11) 0.3292(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.0285 1.1112 0.3556 0.070 Uiso 1 1 calc R . . . .
C14 C 0.3043(4) 0.4188(11) 0.5632(4) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.3214 0.5504 0.5878 0.080 Uiso 1 1 calc R . . . .
H14B H 0.2738 0.3065 0.5825 0.080 Uiso 1 1 calc R . . . .
C25 C 0.3142(4) 1.0304(11) 0.2461(4) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.2687 1.0012 0.2210 0.070 Uiso 1 1 calc R . . . .
C17 C 0.3817(3) 0.5873(10) 0.4088(4) 0.0491(18) Uani 1 1 d . . . . .
H17 H 0.3589 0.4811 0.3780 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2305(4) 0.0471(12) 0.4734(3) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.1980 0.1008 0.5078 0.075 Uiso 1 1 calc R . . . .
H12B H 0.2348 -0.1235 0.4697 0.075 Uiso 1 1 calc R . . . .
C4 C 0.0616(4) 1.0698(12) 0.2648(4) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.0382 1.2059 0.2472 0.069 Uiso 1 1 calc R . . . .
C8 C 0.1460(5) 0.8110(15) 0.1214(4) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.1505 0.8363 0.0758 0.093 Uiso 1 1 calc R . . . .
C9 C 0.1061(4) 0.9602(11) 0.1579(4) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.0818 1.0898 0.1372 0.073 Uiso 1 1 calc R . . . .
C7 C 0.1795(5) 0.6227(13) 0.1531(4) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.2072 0.5200 0.1275 0.088 Uiso 1 1 calc R . . . .


_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
O1 C10 1.203(7) . ?
N2 H2 0.8800 . ?
N2 C1 1.404(8) . ?
N2 C10 1.352(8) . ?
N1 C6 1.361(7) . ?
N1 C7 1.316(9) . ?
C23 C22 1.426(9) . ?
C23 C24 1.384(9) . ?
C23 C18 1.397(9) . ?
C22 C21 1.396(9) . ?
C22 C27 1.407(9) . ?
C15 C13 1.490(9) . ?
C15 C16 1.452(8) . ?
C15 C14 1.313(9) . ?
C1 C6 1.442(9) . ?
C1 C2 1.369(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(9) . ?
C19 C18 1.391(9) . ?
C13 H13 1.0000 . ?
C13 C11 1.532(10) . ?
C13 C12 1.488(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.359(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(9) . ?
C5 C6 1.420(9) . ?
C5 C4 1.384(9) . ?
C5 C9 1.400(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.341(8) . ?
C20 H20 0.9500 . ?
C18 C17 1.476(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.396(9) . ?
C11 H11 1.0000 . ?
C11 C10 1.485(9) . ?
C11 C12 1.509(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.330(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.411(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(9) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.368(9) . ?
C8 C7 1.380(10) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?

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
C1 N2 H2 116.3 . . ?
C10 N2 H2 116.3 . . ?
C10 N2 C1 127.5(6) . . ?
C7 N1 C6 117.2(6) . . ?
C24 C23 C22 117.3(6) . . ?
C24 C23 C18 123.1(6) . . ?
C18 C23 C22 119.3(7) . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 C27 122.0(6) . . ?
C27 C22 C23 119.4(7) . . ?
C16 C15 C13 117.8(6) . . ?
C14 C15 C13 122.2(6) . . ?
C14 C15 C16 120.1(6) . . ?
N2 C1 C6 115.0(6) . . ?
C2 C1 N2 127.1(6) . . ?
C2 C1 C6 117.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(7) . . ?
C15 C13 H13 112.7 . . ?
C15 C13 C11 124.9(6) . . ?
C11 C13 H13 112.7 . . ?
C12 C13 C15 124.1(6) . . ?
C12 C13 H13 112.7 . . ?
C12 C13 C11 59.9(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(7) . . ?
C25 C24 H24 118.7 . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 C9 123.5(7) . . ?
C9 C5 C6 116.3(6) . . ?
C15 C16 H16 116.2 . . ?
C17 C16 C15 127.5(7) . . ?
C17 C16 H16 116.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
N1 C6 C1 117.8(6) . . ?
N1 C6 C5 122.7(6) . . ?
C5 C6 C1 119.5(6) . . ?
C23 C18 C17 121.6(7) . . ?
C19 C18 C23 119.6(6) . . ?
C19 C18 C17 118.7(6) . . ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.6(7) . . ?
C3 C2 H2A 119.7 . . ?
C13 C11 H11 116.9 . . ?
C10 C11 C13 117.3(6) . . ?
C10 C11 H11 116.9 . . ?
C10 C11 C12 117.6(6) . . ?
C12 C11 C13 58.6(5) . . ?
C12 C11 H11 116.9 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 120.9(7) . . ?
C26 C27 H27 119.5 . . ?
O1 C10 N2 123.7(7) . . ?
O1 C10 C11 124.3(7) . . ?
N2 C10 C11 111.9(6) . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.1(7) . . ?
C25 C26 H26 119.4 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 H3 118.6 . . ?
C15 C14 H14A 120.0 . . ?
C15 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C24 C25 C26 118.5(8) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C16 C17 C18 122.0(7) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C13 C12 C11 61.5(4) . . ?
C13 C12 H12A 117.6 . . ?
C13 C12 H12B 117.6 . . ?
C11 C12 H12A 117.6 . . ?
C11 C12 H12B 117.6 . . ?
H12A C12 H12B 114.7 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C9 C8 H8 121.0 . . ?
C9 C8 C7 117.9(7) . . ?
C7 C8 H8 121.0 . . ?
C5 C9 H9 119.6 . . ?
C8 C9 C5 120.8(7) . . ?
C8 C9 H9 119.6 . . ?
N1 C7 C8 125.0(7) . . ?
N1 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.201 0.000 82.6 35.0 ?
2 0.000 -0.356 0.500 82.6 35.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_cmrv-rs-py_cu_autored
_database_code_depnum_ccdc_archive 'CCDC 2096002'
loop_
_audit_author_name
_audit_author_address
'RAHUL SHUKLA'
;IITB chemistry
India
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.16(C20 H19 N3 O Pd)'
_chemical_formula_sum            'C H N O Pd'
_chemical_formula_weight         149.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.5183(3)
_cell_length_b                   9.40820(10)
_cell_length_c                   20.3888(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.717(2)
_cell_angle_gamma                90
_cell_volume                     3465.08(8)
_cell_formula_units_Z            49
_cell_measurement_reflns_used    22705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7060
_cell_measurement_theta_min      4.4410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    50.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28806
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.833
_diffrn_reflns_theta_min         4.446
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -11.00   0.50    4.00    -- -101.00   0.00 -36.00  360
  2  ω   -122.00  58.00   0.50    4.00    --  -32.00   0.00  36.00  360
  3  ω   -107.00 -11.00   0.50    4.00    -- -101.00  72.00-108.00  192
  4  ω   -104.50 -11.00   0.50    4.00    -- -101.00  72.00 108.00  187
  5  ω   -107.00 -11.00   0.50    4.00    -- -101.00  72.00 -36.00  192
  6  ω    -96.50 -15.50   0.50    4.00    -- -101.00  72.00  36.00  162
  7  ω   -105.50 -22.00   0.50    4.00    -- -101.00  72.00-180.00  167
  8  ω    -65.00  39.00   0.50    4.00    --  -32.00  72.00  36.00  208
  9  ω    -53.00 -21.00   0.50    4.00    --  -32.00  72.00-180.00   64
 10  ω   -189.50 -78.00   0.50    4.00    -- -101.00 -72.00 108.00  223
 11  ω   -188.00 -71.00   0.50    4.00    -- -101.00 -72.00-180.00  234
 12  ω    -40.00 -10.00   0.50    4.00    --  -32.00 -72.00-108.00   60
 13  ω   -189.00 -77.00   0.50    4.00    -- -101.00 -72.00-108.00  224
 14  ω   -191.00-121.00   0.50    4.00    -- -101.00 -72.00 -36.00  140
 15  ω   -191.00-161.00   0.50    4.00    -- -101.00 -72.00  36.00   60
 16  ω   -191.00 -42.00   0.50    4.00    -- -101.00   0.00 108.00  298
 17  ω    -56.00  58.00   0.50    4.00    --  -32.00  72.00-108.00  228
 18  ω   -189.50 -46.00   0.50    4.00    -- -101.00   0.00-108.00  287
 19  ω    -56.00  58.00   0.50    4.00    --  -32.00  72.00 108.00  228
 20  ω    -76.50 -14.50   0.50    4.00    --  -32.00 -72.00 -36.00  124
 21  ω    -79.00   1.00   0.50    4.00    --  -32.00 -72.00  36.00  160
 22  ω    -73.50   2.00   0.50    4.00    --  -32.00 -72.00-180.00  151
 23  ω    -44.00 -14.00   0.50    4.00    --  -32.00 -72.00 108.00   60
 24  ω    -49.00  -2.00   0.50    4.00    --  -32.00  72.00 -36.00   94
 25  ω   -147.00-116.00   0.50    4.00    -- -101.00   0.00  36.00   62
 26  ω   -191.00 -11.00   0.50    4.00    -- -101.00   0.00-180.00  360
 27  ω    -91.00  58.00   0.50    4.00    --  -32.00   0.00 -36.00  298
 28  ω    -88.00 -52.00   0.50    4.00    --  -32.00   0.00 108.00   72
 29  ω    -91.00  58.00   0.50    4.00    --  -32.00   0.00-180.00  298
 30  ω    -16.00  57.00   0.50    4.00    --  -32.00   0.00-108.00  146
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380704000
_diffrn_orient_matrix_UB_12      0.1270272000
_diffrn_orient_matrix_UB_13      0.0413317000
_diffrn_orient_matrix_UB_21      0.0081627000
_diffrn_orient_matrix_UB_22      0.0743719000
_diffrn_orient_matrix_UB_23      -0.0652946000
_diffrn_orient_matrix_UB_31      -0.0758518000
_diffrn_orient_matrix_UB_32      0.0718290000
_diffrn_orient_matrix_UB_33      -0.0054660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                6175
_reflns_number_total             6293
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.68
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.351
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 
;
 Flack x determined using 2658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.480(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.229
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+68.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C015(H015), C01A(H01I), C01E(H01L)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C018(H01E,H01F), C019(H01G,H01H), C01B(H01A,H01B), C01C(H01C,
 H01D), C01D(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd01 Pd 0.71430(7) 0.25073(14) 0.51839(6) 0.0405(4) Uani 1 1 d . . . . .
Pd02 Pd 0.77211(6) 0.71345(17) 0.48910(5) 0.0487(4) Uani 1 1 d . . . . .
N003 N 0.7359(8) 0.1647(17) 0.4352(6) 0.034(3) Uani 1 1 d . . . . .
O004 O 0.6576(7) 0.9215(15) 0.6080(6) 0.048(3) Uani 1 1 d . . . . .
O005 O 0.8279(7) 0.0481(14) 0.3948(6) 0.043(3) Uani 1 1 d . . . . .
N006 N 0.6152(9) 0.3039(16) 0.4464(7) 0.038(3) Uani 1 1 d . . . . .
N007 N 0.8786(8) 0.6918(17) 0.5562(8) 0.039(3) Uani 1 1 d . . . . .
C008 C 0.5578(12) 0.276(2) 0.3284(11) 0.044(4) Uani 1 1 d . . . . .
N009 N 0.6937(10) 0.3363(19) 0.6047(8) 0.050(4) Uani 1 1 d . . . . .
N00A N 0.7481(9) 0.8028(18) 0.5694(7) 0.040(3) Uani 1 1 d . . . . .
N00B N 0.7938(8) 0.622(2) 0.4036(7) 0.047(4) Uani 1 1 d . . . . .
C00C C 0.6190(12) 0.2534(18) 0.3859(10) 0.034(4) Uani 1 1 d . . . . .
C00D C 0.8025(10) 0.8683(18) 0.6879(7) 0.036(4) Uani 1 1 d . . . . .
H00D H 0.7587 0.9089 0.6942 0.044 Uiso 1 1 calc R . . . .
C00E C 0.6840(13) 0.479(3) 0.6088(12) 0.060(6) Uani 1 1 d . . . . .
H00E H 0.6888 0.5364 0.5728 0.072 Uiso 1 1 calc R . . . .
C00F C 0.6822(9) 0.1779(18) 0.3772(8) 0.029(3) Uani 1 1 d . . . . .
C00G C 0.8666(10) 0.8659(19) 0.7413(8) 0.037(4) Uani 1 1 d . . . . .
H00G H 0.8645 0.9078 0.7822 0.044 Uiso 1 1 calc R . . . .
C00H C 0.8041(12) 0.1008(19) 0.4422(9) 0.045(4) Uani 1 1 d . . . . .
C00I C 0.9312(11) 0.804(2) 0.7342(9) 0.047(4) Uani 1 1 d . . . . .
H00I H 0.9724 0.8036 0.7699 0.056 Uiso 1 1 calc R . . . .
C00J C 0.9402(11) 0.634(2) 0.5493(10) 0.048(4) Uani 1 1 d . . . . .
H00J H 0.9426 0.6003 0.5069 0.058 Uiso 1 1 calc R . . . .
C00K C 0.8747(10) 0.7480(14) 0.6195(9) 0.027(3) Uani 1 1 d . . . . .
C00L C 0.8133(11) 0.173(3) 0.5679(9) 0.049(5) Uani 1 1 d . . . . .
H00L H 0.8041 0.1043 0.6012 0.058 Uiso 1 1 calc R . . . .
C00M C 0.6826(11) 0.1234(19) 0.3142(8) 0.040(4) Uani 1 1 d . . . . .
H00M H 0.7235 0.0717 0.3083 0.048 Uiso 1 1 calc R . . . .
C00N C 0.8063(10) 0.8097(17) 0.6267(8) 0.034(4) Uani 1 1 d . . . . .
C00O C 0.8446(13) 0.505(3) 0.2980(11) 0.062(6) Uani 1 1 d . . . . .
H00O H 0.8604 0.4646 0.2619 0.075 Uiso 1 1 calc R . . . .
C00P C 0.6247(10) 0.143(2) 0.2606(8) 0.040(4) Uani 1 1 d . . . . .
H00P H 0.6270 0.1044 0.2191 0.048 Uiso 1 1 calc R . . . .
C00Q C 0.8001(13) 0.484(2) 0.3990(10) 0.053(5) Uani 1 1 d . . . . .
H00Q H 0.7880 0.4260 0.4319 0.063 Uiso 1 1 calc R . . . .
C00R C 0.4959(12) 0.400(2) 0.4054(12) 0.058(5) Uani 1 1 d . . . . .
H00R H 0.4549 0.4465 0.4145 0.069 Uiso 1 1 calc R . . . .
C00S C 0.8250(15) 0.422(3) 0.3449(11) 0.063(6) Uani 1 1 d . . . . .
H00S H 0.8279 0.3234 0.3418 0.076 Uiso 1 1 calc R . . . .
C00T C 0.5568(10) 0.372(2) 0.4558(10) 0.044(4) Uani 1 1 d . . . . .
H00T H 0.5566 0.4034 0.4990 0.053 Uiso 1 1 calc R . . . .
C00U C 0.8701(19) 0.270(4) 0.602(2) 0.094(12) Uani 1 1 d . . . . .
H00A H 0.8706 0.2735 0.6496 0.112 Uiso 1 1 calc R . . . .
H00B H 0.8602 0.3655 0.5837 0.112 Uiso 1 1 calc R . . . .
C00V C 0.6784(12) 0.853(3) 0.5662(8) 0.064(7) Uani 1 1 d . . . . .
C00W C 0.5637(13) 0.219(2) 0.2664(11) 0.053(5) Uani 1 1 d . . . . .
H00W H 0.5255 0.2326 0.2288 0.064 Uiso 1 1 calc R . . . .
C00X C 0.6670(15) 0.542(3) 0.6651(13) 0.068(6) Uani 1 1 d . . . . .
H00X H 0.6600 0.6401 0.6660 0.081 Uiso 1 1 calc R . . . .
C00Y C 1.0029(12) 0.617(3) 0.6014(12) 0.065(7) Uani 1 1 d . . . . .
H00Y H 1.0454 0.5725 0.5946 0.078 Uiso 1 1 calc R . . . .
C00Z C 0.4972(12) 0.355(3) 0.3391(11) 0.057(5) Uani 1 1 d . . . . .
H00Z H 0.4582 0.3770 0.3033 0.068 Uiso 1 1 calc R . . . .
C010 C 0.9351(13) 0.740(2) 0.6726(10) 0.044(4) Uani 1 1 d . . . . .
C011 C 0.9988(11) 0.669(3) 0.6610(12) 0.062(6) Uani 1 1 d . . . . .
H011 H 1.0395 0.6592 0.6967 0.075 Uiso 1 1 calc R . . . .
C012 C 0.6858(15) 0.258(3) 0.6570(12) 0.059(6) Uani 1 1 d . . . . .
H012 H 0.6909 0.1597 0.6549 0.071 Uiso 1 1 calc R . . . .
C013 C 0.6703(15) 0.317(3) 0.7135(13) 0.073(7) Uani 1 1 d . . . . .
H013 H 0.6663 0.2591 0.7494 0.088 Uiso 1 1 calc R . . . .
C014 C 0.8171(15) 0.709(2) 0.3580(12) 0.060(6) Uani 1 1 d . . . . .
H014 H 0.8170 0.8067 0.3632 0.072 Uiso 1 1 calc R . . . .
C015 C 0.8462(10) 0.088(2) 0.5128(9) 0.050(5) Uani 1 1 d . . . . .
H015 H 0.8496 -0.0125 0.5251 0.061 Uiso 1 1 calc R . . . .
C016 C 0.6605(15) 0.463(3) 0.7185(11) 0.071(7) Uani 1 1 d . . . . .
H016 H 0.6500 0.5037 0.7569 0.085 Uiso 1 1 calc R . . . .
C017 C 0.8412(16) 0.647(3) 0.3034(13) 0.073(7) Uani 1 1 d . . . . .
H017 H 0.8547 0.7051 0.2711 0.088 Uiso 1 1 calc R . . . .
C018 C 0.5572(17) 0.848(5) 0.3964(14) 0.106(14) Uani 1 1 d . . . . .
H01E H 0.5525 0.9210 0.3620 0.127 Uiso 1 1 calc R . . . .
H01F H 0.5116 0.7939 0.3896 0.127 Uiso 1 1 calc R . . . .
C019 C 0.5771(16) 0.910(4) 0.4651(12) 0.092(11) Uani 1 1 d . . . . .
H01G H 0.6076 0.9943 0.4662 0.110 Uiso 1 1 calc R . . . .
H01H H 0.5333 0.9341 0.4816 0.110 Uiso 1 1 calc R . . . .
C01A C 0.6578(14) 0.722(3) 0.4536(12) 0.066(7) Uani 1 1 d . . . . .
H01I H 0.6440 0.6226 0.4580 0.079 Uiso 1 1 calc R . . . .
C01B C 0.9253(12) 0.148(5) 0.5216(14) 0.110(16) Uani 1 1 d . . . . .
H01A H 0.9277 0.2163 0.4867 0.132 Uiso 1 1 calc R . . . .
H01B H 0.9600 0.0714 0.5195 0.132 Uiso 1 1 calc R . . . .
C01C C 0.9435(14) 0.219(3) 0.5914(13) 0.072(9) Uani 1 1 d . . . . .
H01C H 0.9654 0.1512 0.6259 0.086 Uiso 1 1 calc R . . . .
H01D H 0.9775 0.2976 0.5921 0.086 Uiso 1 1 calc R . . . .
C01D C 0.6291(16) 0.745(6) 0.3975(17) 0.17(3) Uani 1 1 d . . . . .
H01J H 0.6133 0.6570 0.3741 0.209 Uiso 1 1 calc R . . . .
H01K H 0.6636 0.7921 0.3750 0.209 Uiso 1 1 calc R . . . .
C01E C 0.6176(18) 0.796(4) 0.5032(14) 0.093(10) Uani 1 1 d . . . . .
H01L H 0.5837 0.7296 0.5180 0.112 Uiso 1 1 calc R . . . .


_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
Pd01 N003 1.997(11) . ?
Pd01 N006 2.142(16) . ?
Pd01 N009 2.047(17) . ?
Pd01 C00L 2.02(2) . ?
Pd02 N007 2.148(15) . ?
Pd02 N00A 1.976(16) . ?
Pd02 N00B 2.063(12) . ?
Pd02 C01A 2.08(3) . ?
N003 C00F 1.37(2) . ?
N003 C00H 1.38(2) . ?
O004 C00V 1.20(2) . ?
O005 C00H 1.25(2) . ?
N006 C00C 1.34(2) . ?
N006 C00T 1.31(2) . ?
N007 C00J 1.30(2) . ?
N007 C00K 1.41(2) . ?
C008 C00C 1.46(3) . ?
C008 C00W 1.40(3) . ?
C008 C00Z 1.40(3) . ?
N009 C00E 1.36(3) . ?
N009 C012 1.33(3) . ?
N00A C00N 1.41(2) . ?
N00A C00V 1.36(2) . ?
N00B C00Q 1.30(3) . ?
N00B C014 1.38(3) . ?
C00C C00F 1.41(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.42(2) . ?
C00D C00N 1.38(2) . ?
C00E H00E 0.9300 . ?
C00E C00X 1.39(3) . ?
C00F C00M 1.38(2) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.37(3) . ?
C00H C015 1.48(2) . ?
C00I H00I 0.9300 . ?
C00I C010 1.41(3) . ?
C00J H00J 0.9300 . ?
C00J C00Y 1.40(3) . ?
C00K C00N 1.43(3) . ?
C00K C010 1.38(3) . ?
C00L H00L 0.9800 . ?
C00L C00U 1.45(4) . ?
C00L C015 1.60(3) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.37(2) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.35(3) . ?
C00O C017 1.34(4) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.36(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.41(3) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.37(3) . ?
C00R C00Z 1.42(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C01C 1.50(4) . ?
C00V C01E 1.60(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C016 1.35(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.33(3) . ?
C00Z H00Z 0.9300 . ?
C010 C011 1.42(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.37(3) . ?
C013 H013 0.9300 . ?
C013 C016 1.39(4) . ?
C014 H014 0.9300 . ?
C014 C017 1.41(3) . ?
C015 H015 0.9800 . ?
C015 C01B 1.54(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H01E 0.9700 . ?
C018 H01F 0.9700 . ?
C018 C019 1.49(3) . ?
C018 C01D 1.64(4) . ?
C019 H01G 0.9700 . ?
C019 H01H 0.9700 . ?
C019 C01E 1.44(5) . ?
C01A H01I 0.9800 . ?
C01A C01D 1.17(4) . ?
C01A C01E 1.55(4) . ?
C01B H01A 0.9700 . ?
C01B H01B 0.9700 . ?
C01B C01C 1.54(3) . ?
C01C H01C 0.9700 . ?
C01C H01D 0.9700 . ?
C01D H01J 0.9700 . ?
C01D H01K 0.9700 . ?
C01E H01L 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
N003 Pd01 N006 79.3(6) . . ?
N003 Pd01 N009 178.9(7) . . ?
N003 Pd01 C00L 87.1(7) . . ?
N009 Pd01 N006 101.8(7) . . ?
C00L Pd01 N006 166.3(7) . . ?
C00L Pd01 N009 91.9(7) . . ?
N00A Pd02 N007 81.7(6) . . ?
N00A Pd02 N00B 178.2(6) . . ?
N00A Pd02 C01A 82.8(9) . . ?
N00B Pd02 N007 100.1(6) . . ?
N00B Pd02 C01A 95.4(9) . . ?
C01A Pd02 N007 161.0(8) . . ?
C00F N003 Pd01 116.9(11) . . ?
C00F N003 C00H 127.0(13) . . ?
C00H N003 Pd01 116.1(11) . . ?
C00C N006 Pd01 109.7(13) . . ?
C00T N006 Pd01 128.7(13) . . ?
C00T N006 C00C 121.5(17) . . ?
C00J N007 Pd02 132.5(14) . . ?
C00J N007 C00K 118.7(16) . . ?
C00K N007 Pd02 108.8(11) . . ?
C00W C008 C00C 118.0(19) . . ?
C00W C008 C00Z 125(2) . . ?
C00Z C008 C00C 117.4(19) . . ?
C00E N009 Pd01 119.5(15) . . ?
C012 N009 Pd01 123.0(14) . . ?
C012 N009 C00E 117.4(19) . . ?
C00N N00A Pd02 115.8(12) . . ?
C00V N00A Pd02 119.5(12) . . ?
C00V N00A C00N 124.7(16) . . ?
C00Q N00B Pd02 120.9(14) . . ?
C00Q N00B C014 119.6(16) . . ?
C014 N00B Pd02 118.0(14) . . ?
N006 C00C C008 120.0(18) . . ?
N006 C00C C00F 120.5(18) . . ?
C00F C00C C008 119.4(17) . . ?
C00G C00D H00D 120.5 . . ?
C00N C00D H00D 120.5 . . ?
C00N C00D C00G 119.1(16) . . ?
N009 C00E H00E 119.1 . . ?
N009 C00E C00X 122(2) . . ?
C00X C00E H00E 119.1 . . ?
N003 C00F C00C 113.6(15) . . ?
N003 C00F C00M 127.9(15) . . ?
C00M C00F C00C 118.5(16) . . ?
C00D C00G H00G 119.1 . . ?
C00I C00G C00D 121.8(16) . . ?
C00I C00G H00G 119.1 . . ?
N003 C00H C015 114.1(15) . . ?
O005 C00H N003 124.4(15) . . ?
O005 C00H C015 121.3(17) . . ?
C00G C00I H00I 120.2 . . ?
C00G C00I C010 119.6(17) . . ?
C010 C00I H00I 120.2 . . ?
N007 C00J H00J 117.8 . . ?
N007 C00J C00Y 124.4(19) . . ?
C00Y C00J H00J 117.8 . . ?
N007 C00K C00N 118.1(15) . . ?
C010 C00K N007 120.1(17) . . ?
C010 C00K C00N 121.9(17) . . ?
Pd01 C00L H00L 107.8 . . ?
C00U C00L Pd01 120(2) . . ?
C00U C00L H00L 107.8 . . ?
C00U C00L C015 107.6(19) . . ?
C015 C00L Pd01 105.8(11) . . ?
C015 C00L H00L 107.8 . . ?
C00F C00M H00M 119.1 . . ?
C00P C00M C00F 121.9(17) . . ?
C00P C00M H00M 119.1 . . ?
N00A C00N C00K 115.6(15) . . ?
C00D C00N N00A 125.9(17) . . ?
C00D C00N C00K 118.5(15) . . ?
C00S C00O H00O 120.1 . . ?
C017 C00O H00O 120.1 . . ?
C017 C00O C00S 119.7(19) . . ?
C00M C00P H00P 119.3 . . ?
C00W C00P C00M 121.4(17) . . ?
C00W C00P H00P 119.3 . . ?
N00B C00Q H00Q 119.4 . . ?
N00B C00Q C00S 121(2) . . ?
C00S C00Q H00Q 119.4 . . ?
C00T C00R H00R 120.9 . . ?
C00T C00R C00Z 118.1(18) . . ?
C00Z C00R H00R 120.9 . . ?
C00O C00S C00Q 120(2) . . ?
C00O C00S H00S 120.1 . . ?
C00Q C00S H00S 120.1 . . ?
N006 C00T C00R 123.6(18) . . ?
N006 C00T H00T 118.2 . . ?
C00R C00T H00T 118.2 . . ?
C00L C00U H00A 110.1 . . ?
C00L C00U H00B 110.1 . . ?
C00L C00U C01C 108(2) . . ?
H00A C00U H00B 108.4 . . ?
C01C C00U H00A 110.1 . . ?
C01C C00U H00B 110.1 . . ?
O004 C00V N00A 127.1(18) . . ?
O004 C00V C01E 118.1(19) . . ?
N00A C00V C01E 114.3(17) . . ?
C008 C00W H00W 119.7 . . ?
C00P C00W C008 121(2) . . ?
C00P C00W H00W 119.7 . . ?
C00E C00X H00X 119.7 . . ?
C016 C00X C00E 121(2) . . ?
C016 C00X H00X 119.7 . . ?
C00J C00Y H00Y 121.6 . . ?
C011 C00Y C00J 117(2) . . ?
C011 C00Y H00Y 121.6 . . ?
C008 C00Z C00R 119.2(19) . . ?
C008 C00Z H00Z 120.4 . . ?
C00R C00Z H00Z 120.4 . . ?
C00I C010 C011 124(2) . . ?
C00K C010 C00I 119.0(19) . . ?
C00K C010 C011 117.2(19) . . ?
C00Y C011 C010 123(2) . . ?
C00Y C011 H011 118.6 . . ?
C010 C011 H011 118.6 . . ?
N009 C012 H012 119.1 . . ?
N009 C012 C013 122(2) . . ?
C013 C012 H012 119.1 . . ?
C012 C013 H013 119.3 . . ?
C012 C013 C016 121(3) . . ?
C016 C013 H013 119.3 . . ?
N00B C014 H014 120.3 . . ?
N00B C014 C017 119(2) . . ?
C017 C014 H014 120.3 . . ?
C00H C015 C00L 116.2(15) . . ?
C00H C015 H015 108.4 . . ?
C00H C015 C01B 112(2) . . ?
C00L C015 H015 108.4 . . ?
C01B C015 C00L 103.7(17) . . ?
C01B C015 H015 108.4 . . ?
C00X C016 C013 117(2) . . ?
C00X C016 H016 121.6 . . ?
C013 C016 H016 121.6 . . ?
C00O C017 C014 120(2) . . ?
C00O C017 H017 120.0 . . ?
C014 C017 H017 120.0 . . ?
H01E C018 H01F 109.4 . . ?
C019 C018 H01E 111.6 . . ?
C019 C018 H01F 111.6 . . ?
C019 C018 C01D 101(2) . . ?
C01D C018 H01E 111.6 . . ?
C01D C018 H01F 111.6 . . ?
C018 C019 H01G 111.4 . . ?
C018 C019 H01H 111.4 . . ?
H01G C019 H01H 109.2 . . ?
C01E C019 C018 102(3) . . ?
C01E C019 H01G 111.4 . . ?
C01E C019 H01H 111.4 . . ?
Pd02 C01A H01I 101.3 . . ?
C01D C01A Pd02 124(3) . . ?
C01D C01A H01I 101.3 . . ?
C01D C01A C01E 112(3) . . ?
C01E C01A Pd02 112.9(19) . . ?
C01E C01A H01I 101.3 . . ?
C015 C01B H01A 110.5 . . ?
C015 C01B H01B 110.5 . . ?
C015 C01B C01C 105.9(19) . . ?
H01A C01B H01B 108.7 . . ?
C01C C01B H01A 110.5 . . ?
C01C C01B H01B 110.5 . . ?
C00U C01C C01B 105(2) . . ?
C00U C01C H01C 110.8 . . ?
C00U C01C H01D 110.8 . . ?
C01B C01C H01C 110.8 . . ?
C01B C01C H01D 110.8 . . ?
H01C C01C H01D 108.9 . . ?
C018 C01D H01J 110.0 . . ?
C018 C01D H01K 110.0 . . ?
C01A C01D C018 108(2) . . ?
C01A C01D H01J 110.0 . . ?
C01A C01D H01K 110.0 . . ?
H01J C01D H01K 108.4 . . ?
C00V C01E H01L 110.4 . . ?
C019 C01E C00V 112(3) . . ?
C019 C01E C01A 105(2) . . ?
C019 C01E H01L 110.5 . . ?
C01A C01E C00V 109(2) . . ?
C01A C01E H01L 110.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.103
_oxdiff_exptl_absorpt_empirical_full_min 0.351
