#------------------------------------------------------------------------------
#$Date: 2020-09-01 02:15:14 +0300 (Tue, 01 Sep 2020) $
#$Revision: 255766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038726.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038726
loop_
_publ_author_name
'Yang, Xu-Wen'
'Li, Dong-Hui'
'Song, A-Xiang'
'Liu, Feng-Shou'
_publ_section_title
;
 "Bulky-Yet-Flexible" α-Diimine Palladium-Catalyzed Reductive
 Heck Cross-Coupling: Highly Anti-Markovnikov-Selective Hydroarylation of
 Alkene in Air.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01509
_journal_year                    2020
_chemical_formula_moiety         'C78 H60 Cl2 N2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H64 Cl6 N2 Pd'
_chemical_formula_weight         1372.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.356(2)
_cell_angle_beta                 92.889(5)
_cell_angle_gamma                91.174(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0249(9)
_cell_length_b                   14.3002(4)
_cell_length_c                   21.4777(5)
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      73.4620
_cell_measurement_theta_min      3.5030
_cell_volume                     3664.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  28.00   1.00    1.00    --  -40.98  57.00  60.00   95
  2  ω    -90.00  -8.00   1.00    1.00    --  -40.98 -77.00 -90.00   82
  3  ω    -94.00 -54.00   1.00    1.00    --  -40.98 125.00   0.00   40
  4  ω     32.00  59.00   1.00    2.00    --  106.95 -77.00-120.00   27
  5  ω     38.00 127.00   1.00    2.00    --  106.95 -36.00-140.00   89
  6  ω     98.00 178.00   1.00    2.00    --  106.95  61.00   0.00   80
  7  ω     95.00 168.00   1.00    2.00    --  106.95 125.00 -60.00   73
  8  ω     35.00 141.00   1.00    2.00    --  106.95 -15.00   0.00  106
  9  ω     26.00 107.00   1.00    2.00    --  106.95 -94.00 150.00   81
 10  ω    -65.00   3.00   1.00    1.00    --  -41.23  38.00 150.00   68
 11  ω   -113.00 -13.00   1.00    1.00    --  -41.23 -57.00 150.00  100
 12  ω     42.00  99.00   1.00    2.00    --  106.95 -94.00-120.00   57
 13  ω    152.00 178.00   1.00    2.00    --  106.95  45.00  30.00   26
 14  ω    126.00 176.00   1.00    2.00    --  106.95 125.00-150.00   50
 15  ω     47.00  73.00   1.00    2.00    --  106.95-125.00  90.00   26
 16  ω     81.00 145.00   1.00    2.00    --  106.95  45.00  30.00   64
 17  ω     94.00 121.00   1.00    2.00    --  106.95-125.00  90.00   27
 18  ω     37.00  76.00   1.00    2.00    --  106.95 -45.00  90.00   39
 19  ω     84.00 110.00   1.00    2.00    --  106.95 -45.00  90.00   26
 20  ω     69.00 104.00   1.00    2.00    --  106.95 -94.00 -90.00   35
 21  ω     61.00 136.00   1.00    2.00    --  106.95 -77.00 -60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280468000
_diffrn_orient_matrix_UB_12      -0.0688864000
_diffrn_orient_matrix_UB_13      0.0475975000
_diffrn_orient_matrix_UB_21      0.0521036000
_diffrn_orient_matrix_UB_22      -0.0804991000
_diffrn_orient_matrix_UB_23      -0.0415738000
_diffrn_orient_matrix_UB_31      0.1138636000
_diffrn_orient_matrix_UB_32      0.0230765000
_diffrn_orient_matrix_UB_33      0.0350654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27478
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.790
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.836
_refine_diff_density_min         -3.066
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14263
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.919
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0833
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12059
_reflns_number_total             14263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01509_si_001.cif
_cod_data_source_block           pdcl3
_cod_database_code               4038726
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.669
_shelx_estimated_absorpt_t_min   0.622
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C023, C01U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C023 \\sim C01U: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C02G) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Ternary CH refined with riding coordinates:
 C00I(H00I), C012(H012), C01H(H01H), C01I(H01I)
4.b Secondary CH2 refined with riding coordinates:
 C028(H02A,H02G), C02G(H02J,H02O)
4.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00H(H00H), C00T(H00T), C00U(H00U), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01J(H01J),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024), C025(H025),
 C026(H026), C027(H027), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D),
 C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N)
4.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00S(H00E,H00G,H00J)
;
_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 2.815
_oxdiff_exptl_absorpt_empirical_full_min 0.623
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.25690(5) 0.74515(4) 0.74223(3) 0.0199(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1263(2) 0.75144(19) 0.66244(12) 0.0310(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1274(2) 0.7328(2) 0.81510(12) 0.0323(6) Uani 1 1 d . . . . .
Cl04 Cl -0.0061(3) 0.4465(3) 1.0755(3) 0.0723(13) Uani 1 1 d . . . . .
Cl05 Cl -0.0272(3) 0.2695(3) 0.9951(2) 0.0628(11) Uani 1 1 d . . . . .
Cl06 Cl 0.0201(3) 0.7730(3) 0.4876(3) 0.0741(14) Uani 1 1 d . . . . .
Cl07 Cl 0.0069(4) 0.9460(3) 0.5728(3) 0.0762(14) Uani 1 1 d . . . . .
N2 N 0.3855(6) 0.7400(5) 0.8077(4) 0.0170(15) Uani 1 1 d . . . . .
N1 N 0.3867(7) 0.7555(5) 0.6844(3) 0.0196(15) Uani 1 1 d . . . . .
C00D C 0.4012(9) 0.6830(7) 0.5153(4) 0.0235(19) Uani 1 1 d . . . . .
H00D H 0.404471 0.628366 0.487643 0.028 Uiso 1 1 calc R . . . .
C00E C 0.3826(7) 0.6769(6) 0.5786(4) 0.0161(16) Uani 1 1 d . . . . .
C00F C 0.4078(8) 0.8132(7) 0.9763(4) 0.0231(19) Uani 1 1 d . . . . .
H00F H 0.412187 0.868368 1.003734 0.028 Uiso 1 1 calc R . . . .
C00H C 0.4023(8) 0.6454(6) 0.9598(4) 0.0204(18) Uani 1 1 d . . . . .
H00H H 0.401759 0.588072 0.976432 0.025 Uiso 1 1 calc R . . . .
C00I C 0.3644(8) 0.9106(7) 0.8867(5) 0.0226(18) Uani 1 1 d . . . . .
H00I H 0.315524 0.891984 0.849312 0.027 Uiso 1 1 calc R . . . .
C00J C 0.3847(8) 0.7351(6) 0.8728(4) 0.0204(18) Uani 1 1 d . . . . .
C00K C 0.5987(8) 0.7599(6) 0.6989(5) 0.0226(19) Uani 1 1 d . . . . .
C00L C 0.3895(8) 0.8187(7) 0.9132(5) 0.0221(18) Uani 1 1 d . . . . .
C00M C 0.4200(8) 0.7276(7) 1.0003(5) 0.0229(19) Uani 1 1 d . . . . .
C00N C 0.3725(10) 0.5588(7) 0.8496(5) 0.030(2) Uani 1 1 d . . . . .
H00A H 0.437827 0.551555 0.825842 0.045 Uiso 1 1 calc GR . . . .
H00B H 0.308489 0.563717 0.821715 0.045 Uiso 1 1 calc GR . . . .
H00C H 0.362854 0.505120 0.872204 0.045 Uiso 1 1 calc GR . . . .
C00O C 0.3857(8) 0.7609(6) 0.6187(4) 0.0185(17) Uani 1 1 d . . . . .
C00P C 0.5711(9) 0.6934(7) 1.0832(5) 0.027(2) Uani 1 1 d . . . . .
C00Q C 0.6640(9) 0.7522(6) 0.7556(5) 0.025(2) Uani 1 1 d . . . . .
C00R C 0.3852(8) 0.6454(7) 0.8948(4) 0.0210(18) Uani 1 1 d . . . . .
C00S C 0.3822(8) 0.9354(6) 0.6425(4) 0.0227(19) Uani 1 1 d . . . . .
H00E H 0.315459 0.931249 0.664795 0.034 Uiso 1 1 calc GR . . . .
H00G H 0.380761 0.990585 0.620733 0.034 Uiso 1 1 calc GR . . . .
H00J H 0.445815 0.939332 0.671606 0.034 Uiso 1 1 calc GR . . . .
C00T C 0.2042(8) 0.9319(6) 0.9591(5) 0.0223(18) Uani 1 1 d . . . . .
H00T H 0.190011 0.867387 0.950838 0.027 Uiso 1 1 calc R . . . .
C00U C 0.4031(8) 0.8517(7) 0.5337(5) 0.0238(19) Uani 1 1 d . . . . .
H00U H 0.404377 0.909395 0.517610 0.029 Uiso 1 1 calc R . . . .
C00V C 0.2844(9) 0.5201(6) 0.5560(5) 0.025(2) Uani 1 1 d . . . . .
C00W C 0.1374(9) 0.9865(8) 0.9998(6) 0.033(2) Uani 1 1 d . . . . .
H00W H 0.079826 0.958290 1.019004 0.039 Uiso 1 1 calc R . . . .
C00X C 0.5951(9) 0.7423(7) 0.8069(5) 0.025(2) Uani 1 1 d . . . . .
C00Y C 0.3019(9) 0.4228(6) 0.5428(5) 0.028(2) Uani 1 1 d . . . . .
H00Y H 0.360503 0.396072 0.563849 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.1481(10) 0.4048(8) 0.4657(6) 0.033(2) Uani 1 1 d . . . . .
H00Z H 0.104740 0.367031 0.435333 0.040 Uiso 1 1 calc R . . . .
C010 C 0.3895(8) 0.8507(7) 0.5966(5) 0.0246(19) Uani 1 1 d . . . . .
C011 C 0.7773(9) 0.7543(7) 0.7598(5) 0.031(2) Uani 1 1 d . . . . .
C012 C 0.3527(9) 0.5834(6) 0.6040(4) 0.0242(19) Uani 1 1 d . . . . .
H012 H 0.303822 0.599794 0.638480 0.029 Uiso 1 1 calc R . . . .
C013 C 0.1945(10) 0.5574(7) 0.5228(5) 0.032(2) Uani 1 1 d . . . . .
H013 H 0.179078 0.620947 0.530982 0.039 Uiso 1 1 calc R . . . .
C014 C 0.4811(7) 0.7435(6) 0.7830(4) 0.0196(17) Uani 1 1 d . . . . .
C015 C 0.6497(9) 0.7325(7) 0.8646(5) 0.029(2) Uani 1 1 d . . . . .
H015 H 0.609431 0.728414 0.900122 0.035 Uiso 1 1 calc R . . . .
C016 C 0.3123(8) 1.0708(6) 0.9439(5) 0.0235(19) Uani 1 1 d . . . . .
H016 H 0.371884 1.099187 0.926567 0.028 Uiso 1 1 calc R . . . .
C017 C 0.5676(9) 0.9611(7) 0.8932(5) 0.029(2) Uani 1 1 d . . . . .
H017 H 0.579538 0.931966 0.929467 0.035 Uiso 1 1 calc R . . . .
C018 C 0.8318(9) 0.7668(8) 0.7035(6) 0.037(3) Uani 1 1 d . . . . .
H018 H 0.909133 0.768513 0.703503 0.045 Uiso 1 1 calc R . . . .
C019 C 0.2914(8) 0.9730(6) 0.9308(5) 0.0223(19) Uani 1 1 d . . . . .
C01A C 0.4150(8) 0.7714(7) 0.4933(4) 0.0218(19) Uani 1 1 d . . . . .
C01B C 0.4602(9) 0.9600(6) 0.8630(5) 0.026(2) Uani 1 1 d . . . . .
C01C C 0.6336(10) 0.6423(8) 1.0382(6) 0.035(2) Uani 1 1 d . . . . .
H01C H 0.601077 0.623935 0.998410 0.042 Uiso 1 1 calc R . . . .
C01D C 0.5583(9) 0.5406(7) 0.6079(5) 0.029(2) Uani 1 1 d . . . . .
H01D H 0.567899 0.568843 0.571497 0.035 Uiso 1 1 calc R . . . .
C01E C 0.2356(10) 0.3672(7) 0.5004(6) 0.033(2) Uani 1 1 d . . . . .
H01E H 0.248066 0.302991 0.494154 0.039 Uiso 1 1 calc R . . . .
C01F C 0.6402(9) 1.0475(7) 0.8123(5) 0.029(2) Uani 1 1 d . . . . .
H01F H 0.700038 1.073914 0.794080 0.035 Uiso 1 1 calc R . . . .
C01G C 0.4813(7) 0.7552(6) 0.7152(4) 0.0192(17) Uani 1 1 d . . . . .
C01H C 0.4369(9) 0.7727(7) 0.4247(4) 0.025(2) Uani 1 1 d . . . . .
H01H H 0.429108 0.707255 0.405650 0.030 Uiso 1 1 calc R . . . .
C01I C 0.4504(9) 0.7250(6) 1.0693(5) 0.026(2) Uani 1 1 d . . . . .
H01I H 0.446845 0.790013 1.088994 0.031 Uiso 1 1 calc R . . . .
C01J C 0.1290(9) 0.5010(8) 0.4785(5) 0.032(2) Uani 1 1 d . . . . .
H01J H 0.070989 0.527488 0.456721 0.038 Uiso 1 1 calc R . . . .
C01K C 0.4549(9) 0.5397(6) 0.6332(5) 0.027(2) Uani 1 1 d . . . . .
C01L C 0.8284(9) 0.7414(8) 0.8192(6) 0.038(3) Uani 1 1 d . . . . .
H01L H 0.905692 0.741473 0.824307 0.045 Uiso 1 1 calc R . . . .
C01M C 0.6511(9) 0.7731(7) 0.6440(5) 0.029(2) Uani 1 1 d . . . . .
H01M H 0.611128 0.779437 0.606543 0.035 Uiso 1 1 calc R . . . .
C01N C 0.6356(9) 0.4563(8) 0.6904(6) 0.034(2) Uani 1 1 d . . . . .
H01N H 0.695968 0.428944 0.709397 0.040 Uiso 1 1 calc R . . . .
C01O C 0.3474(10) 0.8266(8) 0.3917(5) 0.032(2) Uani 1 1 d . . . . .
C01P C 0.7415(10) 0.6191(8) 1.0517(7) 0.040(3) Uani 1 1 d . . . . .
H01P H 0.780307 0.583673 1.021448 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.2426(10) 1.1248(8) 0.9832(6) 0.036(2) Uani 1 1 d . . . . .
H01Q H 0.253603 1.189728 0.990492 0.043 Uiso 1 1 calc R . . . .
C01R C 0.3606(11) 0.9213(9) 0.3840(6) 0.042(3) Uani 1 1 d . . . . .
H01R H 0.426433 0.954118 0.397676 0.050 Uiso 1 1 calc R . . . .
C01S C 0.4406(10) 0.4943(7) 0.6876(5) 0.031(2) Uani 1 1 d . . . . .
H01S H 0.370812 0.491379 0.704197 0.037 Uiso 1 1 calc R . . . .
C01T C 0.6203(13) 0.7212(8) 1.1425(7) 0.048(4) Uani 1 1 d . . . . .
H01T H 0.580160 0.752884 1.173812 0.057 Uiso 1 1 calc R . . . .
C01U C 0.6264(11) 0.8485(8) 0.4590(7) 0.040(2) Uani 1 1 d . U . . .
H01U H 0.602004 0.863246 0.499253 0.048 Uiso 1 1 calc R . . . .
C01V C 0.3642(10) 0.6686(8) 1.1001(5) 0.030(2) Uani 1 1 d . . . . .
C01W C 0.5931(12) 0.7869(8) 0.3540(7) 0.047(3) Uani 1 1 d . . . . .
H01W H 0.544452 0.758232 0.322202 0.056 Uiso 1 1 calc R . . . .
C01X C 0.7685(9) 0.7762(9) 0.6488(6) 0.036(2) Uani 1 1 d . . . . .
H01X H 0.805931 0.785212 0.613056 0.043 Uiso 1 1 calc R . . . .
C01Y C 0.6480(9) 0.4996(8) 0.6367(5) 0.032(2) Uani 1 1 d . . . . .
H01Y H 0.717468 0.501215 0.619593 0.039 Uiso 1 1 calc R . . . .
C01Z C 0.6557(10) 1.0065(7) 0.8676(6) 0.033(2) Uani 1 1 d . . . . .
H01Z H 0.725973 1.009242 0.887954 0.039 Uiso 1 1 calc R . . . .
C020 C 0.5308(9) 0.4543(7) 0.7159(5) 0.029(2) Uani 1 1 d . . . . .
H020 H 0.521872 0.425744 0.752234 0.034 Uiso 1 1 calc R . . . .
C021 C 0.4471(9) 1.0048(7) 0.8076(5) 0.028(2) Uani 1 1 d . . . . .
H021 H 0.377546 1.004209 0.786541 0.033 Uiso 1 1 calc R . . . .
C022 C 0.1574(9) 1.0815(7) 1.0112(6) 0.032(2) Uani 1 1 d . . . . .
H022 H 0.112922 1.117577 1.038164 0.038 Uiso 1 1 calc R . . . .
C023 C 0.5564(11) 0.8051(8) 0.4137(6) 0.039(2) Uani 1 1 d . U . . .
C024 C 0.5349(11) 1.0482(7) 0.7853(5) 0.034(2) Uani 1 1 d . . . . .
H024 H 0.523259 1.079865 0.750032 0.041 Uiso 1 1 calc R . . . .
C025 C 0.2494(12) 0.7783(12) 0.3717(7) 0.050(3) Uani 1 1 d . . . . .
H025 H 0.240567 0.714737 0.376443 0.060 Uiso 1 1 calc R . . . .
C026 C 0.7377(11) 0.8720(11) 0.4458(8) 0.058(5) Uani 1 1 d . . . . .
H026 H 0.786285 0.900327 0.477797 0.069 Uiso 1 1 calc R . . . .
C027 C 0.3779(11) 0.5739(8) 1.1090(6) 0.040(3) Uani 1 1 d . . . . .
H027 H 0.441912 0.543260 1.096619 0.048 Uiso 1 1 calc R . . . .
C028 C -0.0998(11) 0.3656(10) 1.0292(8) 0.052(4) Uani 1 1 d . . . . .
H02A H -0.156012 0.343505 1.055309 0.063 Uiso 1 1 calc R . . . .
H02G H -0.137021 0.396956 0.996499 0.063 Uiso 1 1 calc R . . . .
C029 C 0.7664(9) 0.7289(8) 0.8683(6) 0.035(2) Uani 1 1 d . . . . .
H029 H 0.802186 0.717532 0.906040 0.042 Uiso 1 1 calc R . . . .
C02B C 0.2684(10) 0.7116(9) 1.1186(6) 0.039(3) Uani 1 1 d . . . . .
H02B H 0.256395 0.773797 1.111929 0.047 Uiso 1 1 calc R . . . .
C02C C 0.7946(14) 0.6484(11) 1.1114(9) 0.062(5) Uani 1 1 d . . . . .
H02C H 0.867836 0.633203 1.121043 0.075 Uiso 1 1 calc R . . . .
C02D C 0.7734(13) 0.8534(10) 0.3869(10) 0.068(5) Uani 1 1 d . . . . .
H02D H 0.845886 0.869686 0.378448 0.081 Uiso 1 1 calc R . . . .
C02E C 0.7025(16) 0.8106(10) 0.3399(10) 0.071(6) Uani 1 1 d . . . . .
H02E H 0.726156 0.797445 0.299364 0.086 Uiso 1 1 calc R . . . .
C02F C 0.7337(12) 0.6996(10) 1.1537(9) 0.054(4) Uani 1 1 d . . . . .
H02F H 0.768308 0.721942 1.192292 0.065 Uiso 1 1 calc R . . . .
C02G C 0.0970(13) 0.8700(10) 0.5262(7) 0.051(3) Uani 1 1 d . U . . .
H02J H 0.131041 0.904863 0.495562 0.062 Uiso 1 1 calc R . . . .
H02O H 0.155941 0.848226 0.553120 0.062 Uiso 1 1 calc R . . . .
C02H C 0.2003(14) 0.5701(13) 1.1564(7) 0.060(4) Uani 1 1 d . . . . .
H02H H 0.145691 0.537885 1.175384 0.072 Uiso 1 1 calc R . . . .
C02I C 0.2950(15) 0.5258(12) 1.1366(8) 0.061(4) Uani 1 1 d . . . . .
H02I H 0.303731 0.462646 1.141804 0.073 Uiso 1 1 calc R . . . .
C02K C 0.2718(16) 0.9669(13) 0.3547(9) 0.066(5) Uani 1 1 d . . . . .
H02K H 0.280397 1.030404 0.349829 0.080 Uiso 1 1 calc R . . . .
C02L C 0.1772(15) 0.9225(14) 0.3341(7) 0.064(5) Uani 1 1 d . . . . .
H02L H 0.121924 0.954053 0.313607 0.077 Uiso 1 1 calc R . . . .
C02M C 0.1609(13) 0.8282(15) 0.3431(9) 0.067(5) Uani 1 1 d . . . . .
H02M H 0.093131 0.797566 0.330785 0.081 Uiso 1 1 calc R . . . .
C02N C 0.1887(14) 0.6608(12) 1.1478(9) 0.063(4) Uani 1 1 d . . . . .
H02N H 0.125448 0.691356 1.161571 0.076 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 93.48(9) . . ?
N2 Pd1 Cl1 174.5(2) . . ?
N2 Pd1 Cl2 92.0(2) . . ?
N2 Pd1 N1 81.7(3) . . ?
N1 Pd1 Cl1 92.8(2) . . ?
N1 Pd1 Cl2 173.7(2) . . ?
C00J N2 Pd1 130.6(6) . . ?
C014 N2 Pd1 111.6(6) . . ?
C014 N2 C00J 117.8(8) . . ?
C00O N1 Pd1 130.3(6) . . ?
C01G N1 Pd1 111.1(6) . . ?
C01G N1 C00O 118.6(8) . . ?
C00E C00D H00D 119.8 . . ?
C00E C00D C01A 120.3(9) . . ?
C01A C00D H00D 119.8 . . ?
C00D C00E C012 122.8(8) . . ?
C00O C00E C00D 117.3(8) . . ?
C00O C00E C012 119.8(7) . . ?
C00L C00F H00F 119.1 . . ?
C00L C00F C00M 121.9(9) . . ?
C00M C00F H00F 119.1 . . ?
C00M C00H H00H 118.7 . . ?
C00M C00H C00R 122.5(9) . . ?
C00R C00H H00H 118.7 . . ?
C00L C00I H00I 104.4 . . ?
C00L C00I C019 110.9(8) . . ?
C019 C00I H00I 104.4 . . ?
C01B C00I H00I 104.4 . . ?
C01B C00I C00L 116.1(8) . . ?
C01B C00I C019 115.1(8) . . ?
N2 C00J C00R 118.5(8) . . ?
C00L C00J N2 118.8(8) . . ?
C00L C00J C00R 122.6(9) . . ?
C00Q C00K C01G 106.2(8) . . ?
C01M C00K C00Q 120.0(9) . . ?
C01M C00K C01G 133.8(10) . . ?
C00F C00L C00I 122.6(9) . . ?
C00F C00L C00J 118.1(9) . . ?
C00J C00L C00I 119.0(8) . . ?
C00F C00M C00H 118.5(9) . . ?
C00F C00M C01I 120.2(8) . . ?
C00H C00M C01I 121.3(9) . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00R C00N H00A 109.5 . . ?
C00R C00N H00B 109.5 . . ?
C00R C00N H00C 109.5 . . ?
C00E C00O N1 118.2(8) . . ?
C00E C00O C010 122.8(8) . . ?
C010 C00O N1 119.0(8) . . ?
C01C C00P C01I 123.2(10) . . ?
C01T C00P C01C 119.1(12) . . ?
C01T C00P C01I 117.6(11) . . ?
C00X C00Q C00K 111.5(9) . . ?
C011 C00Q C00K 124.0(10) . . ?
C011 C00Q C00X 124.5(10) . . ?
C00H C00R C00J 115.7(9) . . ?
C00H C00R C00N 124.1(9) . . ?
C00J C00R C00N 120.2(8) . . ?
H00E C00S H00G 109.5 . . ?
H00E C00S H00J 109.5 . . ?
H00G C00S H00J 109.5 . . ?
C010 C00S H00E 109.5 . . ?
C010 C00S H00G 109.5 . . ?
C010 C00S H00J 109.5 . . ?
C00W C00T H00T 119.6 . . ?
C019 C00T H00T 119.6 . . ?
C019 C00T C00W 120.7(9) . . ?
C010 C00U H00U 118.4 . . ?
C010 C00U C01A 123.2(10) . . ?
C01A C00U H00U 118.4 . . ?
C00Y C00V C012 123.7(9) . . ?
C013 C00V C00Y 117.0(10) . . ?
C013 C00V C012 119.3(9) . . ?
C00T C00W H00W 120.2 . . ?
C022 C00W C00T 119.5(10) . . ?
C022 C00W H00W 120.2 . . ?
C00Q C00X C014 107.1(9) . . ?
C015 C00X C00Q 116.6(10) . . ?
C015 C00X C014 136.3(9) . . ?
C00V C00Y H00Y 119.1 . . ?
C01E C00Y C00V 121.9(10) . . ?
C01E C00Y H00Y 119.1 . . ?
C01E C00Z H00Z 121.2 . . ?
C01J C00Z H00Z 121.2 . . ?
C01J C00Z C01E 117.6(11) . . ?
C00O C010 C00S 118.5(8) . . ?
C00U C010 C00O 116.3(10) . . ?
C00U C010 C00S 125.1(9) . . ?
C00Q C011 C018 116.3(11) . . ?
C00Q C011 C01L 116.4(10) . . ?
C01L C011 C018 127.2(11) . . ?
C00E C012 H012 105.9 . . ?
C00V C012 C00E 110.9(8) . . ?
C00V C012 H012 105.9 . . ?
C00V C012 C01K 115.9(8) . . ?
C01K C012 C00E 111.7(8) . . ?
C01K C012 H012 105.9 . . ?
C00V C013 H013 119.5 . . ?
C01J C013 C00V 121.0(10) . . ?
C01J C013 H013 119.5 . . ?
N2 C014 C00X 134.4(9) . . ?
N2 C014 C01G 117.4(8) . . ?
C00X C014 C01G 108.2(8) . . ?
C00X C015 H015 120.5 . . ?
C00X C015 C029 119.0(10) . . ?
C029 C015 H015 120.5 . . ?
C019 C016 H016 120.3 . . ?
C01Q C016 H016 120.3 . . ?
C01Q C016 C019 119.5(10) . . ?
C01B C017 H017 120.5 . . ?
C01Z C017 H017 120.5 . . ?
C01Z C017 C01B 119.0(10) . . ?
C011 C018 H018 120.2 . . ?
C01X C018 C011 119.6(10) . . ?
C01X C018 H018 120.2 . . ?
C00T C019 C00I 119.4(8) . . ?
C00T C019 C016 119.1(9) . . ?
C016 C019 C00I 121.5(9) . . ?
C00D C01A C01H 117.5(8) . . ?
C00U C01A C00D 119.2(9) . . ?
C00U C01A C01H 123.2(9) . . ?
C017 C01B C00I 121.6(9) . . ?
C021 C01B C00I 120.3(9) . . ?
C021 C01B C017 118.1(10) . . ?
C00P C01C H01C 119.3 . . ?
C01P C01C C00P 121.3(12) . . ?
C01P C01C H01C 119.3 . . ?
C01K C01D H01D 119.9 . . ?
C01K C01D C01Y 120.3(10) . . ?
C01Y C01D H01D 119.9 . . ?
C00Y C01E C00Z 121.3(10) . . ?
C00Y C01E H01E 119.3 . . ?
C00Z C01E H01E 119.3 . . ?
C01Z C01F H01F 120.7 . . ?
C024 C01F H01F 120.7 . . ?
C024 C01F C01Z 118.5(10) . . ?
N1 C01G C00K 134.9(9) . . ?
N1 C01G C014 118.0(8) . . ?
C00K C01G C014 107.0(8) . . ?
C01A C01H H01H 106.1 . . ?
C01A C01H C01O 111.0(8) . . ?
C01A C01H C023 113.2(9) . . ?
C01O C01H H01H 106.1 . . ?
C01O C01H C023 113.7(8) . . ?
C023 C01H H01H 106.1 . . ?
C00M C01I C00P 114.0(9) . . ?
C00M C01I H01I 106.2 . . ?
C00M C01I C01V 111.3(8) . . ?
C00P C01I H01I 106.2 . . ?
C01V C01I C00P 112.4(8) . . ?
C01V C01I H01I 106.2 . . ?
C00Z C01J H01J 119.4 . . ?
C013 C01J C00Z 121.3(11) . . ?
C013 C01J H01J 119.4 . . ?
C01D C01K C012 123.1(9) . . ?
C01D C01K C01S 119.4(10) . . ?
C01S C01K C012 117.5(9) . . ?
C011 C01L H01L 119.6 . . ?
C029 C01L C011 120.8(11) . . ?
C029 C01L H01L 119.6 . . ?
C00K C01M H01M 122.1 . . ?
C00K C01M C01X 115.7(10) . . ?
C01X C01M H01M 122.1 . . ?
C01Y C01N H01N 120.4 . . ?
C01Y C01N C020 119.2(10) . . ?
C020 C01N H01N 120.4 . . ?
C01R C01O C01H 122.3(10) . . ?
C025 C01O C01H 117.2(11) . . ?
C025 C01O C01R 120.5(12) . . ?
C01C C01P H01P 119.6 . . ?
C01C C01P C02C 120.8(14) . . ?
C02C C01P H01P 119.6 . . ?
C016 C01Q H01Q 120.0 . . ?
C022 C01Q C016 120.0(10) . . ?
C022 C01Q H01Q 120.0 . . ?
C01O C01R H01R 120.6 . . ?
C01O C01R C02K 118.8(14) . . ?
C02K C01R H01R 120.6 . . ?
C01K C01S H01S 120.2 . . ?
C020 C01S C01K 119.6(10) . . ?
C020 C01S H01S 120.2 . . ?
C00P C01T H01T 121.1 . . ?
C00P C01T C02F 117.8(15) . . ?
C02F C01T H01T 121.1 . . ?
C023 C01U H01U 119.8 . . ?
C023 C01U C026 120.4(14) . . ?
C026 C01U H01U 119.8 . . ?
C027 C01V C01I 122.5(11) . . ?
C02B C01V C01I 118.7(10) . . ?
C02B C01V C027 118.8(12) . . ?
C023 C01W H01W 119.2 . . ?
C023 C01W C02E 121.7(16) . . ?
C02E C01W H01W 119.2 . . ?
C018 C01X C01M 124.3(10) . . ?
C018 C01X H01X 117.8 . . ?
C01M C01X H01X 117.8 . . ?
C01D C01Y H01Y 119.5 . . ?
C01N C01Y C01D 120.9(10) . . ?
C01N C01Y H01Y 119.5 . . ?
C017 C01Z H01Z 119.4 . . ?
C01F C01Z C017 121.2(11) . . ?
C01F C01Z H01Z 119.4 . . ?
C01N C020 H020 119.7 . . ?
C01S C020 C01N 120.6(10) . . ?
C01S C020 H020 119.7 . . ?
C01B C021 H021 119.8 . . ?
C024 C021 C01B 120.4(10) . . ?
C024 C021 H021 119.8 . . ?
C00W C022 C01Q 121.2(11) . . ?
C00W C022 H022 119.4 . . ?
C01Q C022 H022 119.4 . . ?
C01U C023 C01H 123.7(11) . . ?
C01U C023 C01W 118.8(13) . . ?
C01W C023 C01H 117.5(12) . . ?
C01F C024 H024 118.7 . . ?
C021 C024 C01F 122.6(10) . . ?
C021 C024 H024 118.7 . . ?
C01O C025 H025 120.7 . . ?
C01O C025 C02M 118.7(15) . . ?
C02M C025 H025 120.7 . . ?
C01U C026 H026 119.8 . . ?
C02D C026 C01U 120.4(17) . . ?
C02D C026 H026 119.8 . . ?
C01V C027 H027 120.2 . . ?
C02I C027 C01V 119.6(14) . . ?
C02I C027 H027 120.2 . . ?
Cl04 C028 H02A 109.6 . . ?
Cl04 C028 H02G 109.6 . . ?
Cl05 C028 Cl04 110.2(7) . . ?
Cl05 C028 H02A 109.6 . . ?
Cl05 C028 H02G 109.6 . . ?
H02A C028 H02G 108.1 . . ?
C015 C029 H029 118.8 . . ?
C01L C029 C015 122.4(11) . . ?
C01L C029 H029 118.8 . . ?
C01V C02B H02B 120.3 . . ?
C01V C02B C02N 119.4(13) . . ?
C02N C02B H02B 120.3 . . ?
C01P C02C H02C 121.5 . . ?
C02F C02C C01P 116.9(15) . . ?
C02F C02C H02C 121.5 . . ?
C026 C02D H02D 120.0 . . ?
C02E C02D C026 120.0(15) . . ?
C02E C02D H02D 120.0 . . ?
C01W C02E H02E 120.6 . . ?
C02D C02E C01W 118.8(17) . . ?
C02D C02E H02E 120.6 . . ?
C01T C02F H02F 118.0 . . ?
C02C C02F C01T 123.9(15) . . ?
C02C C02F H02F 118.0 . . ?
Cl06 C02G Cl07 110.1(8) . . ?
Cl06 C02G H02J 109.6 . . ?
Cl06 C02G H02O 109.6 . . ?
Cl07 C02G H02J 109.6 . . ?
Cl07 C02G H02O 109.6 . . ?
H02J C02G H02O 108.2 . . ?
C02I C02H H02H 120.8 . . ?
C02N C02H H02H 120.8 . . ?
C02N C02H C02I 118.4(14) . . ?
C027 C02I H02I 119.4 . . ?
C02H C02I C027 121.2(14) . . ?
C02H C02I H02I 119.4 . . ?
C01R C02K H02K 118.7 . . ?
C02L C02K C01R 122.5(16) . . ?
C02L C02K H02K 118.7 . . ?
C02K C02L H02L 120.2 . . ?
C02K C02L C02M 119.6(15) . . ?
C02M C02L H02L 120.2 . . ?
C025 C02M H02M 120.0 . . ?
C02L C02M C025 119.9(15) . . ?
C02L C02M H02M 120.0 . . ?
C02B C02N H02N 118.7 . . ?
C02H C02N C02B 122.5(16) . . ?
C02H C02N H02N 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.276(2) . ?
Pd1 Cl2 2.281(2) . ?
Pd1 N2 2.045(7) . ?
Pd1 N1 2.056(8) . ?
Cl04 C028 1.782(16) . ?
Cl05 C028 1.754(15) . ?
Cl06 C02G 1.756(15) . ?
Cl07 C02G 1.809(16) . ?
N2 C00J 1.408(12) . ?
N2 C014 1.293(12) . ?
N1 C00O 1.421(11) . ?
N1 C01G 1.288(13) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.401(11) . ?
C00D C01A 1.407(12) . ?
C00E C00O 1.397(13) . ?
C00E C012 1.542(12) . ?
C00F H00F 0.9300 . ?
C00F C00L 1.373(13) . ?
C00F C00M 1.386(13) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.390(13) . ?
C00H C00R 1.401(12) . ?
C00I H00I 0.9800 . ?
C00I C00L 1.519(13) . ?
C00I C019 1.547(13) . ?
C00I C01B 1.480(14) . ?
C00J C00L 1.396(13) . ?
C00J C00R 1.414(13) . ?
C00K C00Q 1.431(15) . ?
C00K C01G 1.474(13) . ?
C00K C01M 1.393(14) . ?
C00M C01I 1.514(13) . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00N C00R 1.487(13) . ?
C00O C010 1.418(12) . ?
C00P C01C 1.404(16) . ?
C00P C01I 1.553(15) . ?
C00P C01T 1.389(15) . ?
C00Q C00X 1.430(13) . ?
C00Q C011 1.361(15) . ?
C00S H00E 0.9600 . ?
C00S H00G 0.9600 . ?
C00S H00J 0.9600 . ?
C00S C010 1.482(14) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.403(14) . ?
C00T C019 1.390(14) . ?
C00U H00U 0.9300 . ?
C00U C010 1.369(14) . ?
C00U C01A 1.375(13) . ?
C00V C00Y 1.411(13) . ?
C00V C012 1.494(15) . ?
C00V C013 1.411(16) . ?
C00W H00W 0.9300 . ?
C00W C022 1.367(15) . ?
C00X C014 1.441(15) . ?
C00X C015 1.395(15) . ?
C00Y H00Y 0.9300 . ?
C00Y C01E 1.355(16) . ?
C00Z H00Z 0.9300 . ?
C00Z C01E 1.408(17) . ?
C00Z C01J 1.399(15) . ?
C011 C018 1.431(16) . ?
C011 C01L 1.420(18) . ?
C012 H012 0.9800 . ?
C012 C01K 1.528(14) . ?
C013 H013 0.9300 . ?
C013 C01J 1.381(16) . ?
C014 C01G 1.483(13) . ?
C015 H015 0.9300 . ?
C015 C029 1.403(16) . ?
C016 H016 0.9300 . ?
C016 C019 1.409(13) . ?
C016 C01Q 1.403(15) . ?
C017 H017 0.9300 . ?
C017 C01B 1.415(16) . ?
C017 C01Z 1.398(15) . ?
C018 H018 0.9300 . ?
C018 C01X 1.387(19) . ?
C01A C01H 1.512(12) . ?
C01B C021 1.415(14) . ?
C01C H01C 0.9300 . ?
C01C C01P 1.371(17) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.382(15) . ?
C01D C01Y 1.390(16) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01Z 1.387(15) . ?
C01F C024 1.367(17) . ?
C01H H01H 0.9800 . ?
C01H C01O 1.527(15) . ?
C01H C023 1.538(16) . ?
C01I H01I 0.9800 . ?
C01I C01V 1.521(15) . ?
C01J H01J 0.9300 . ?
C01K C01S 1.415(14) . ?
C01L H01L 0.9300 . ?
C01L C029 1.347(18) . ?
C01M H01M 0.9300 . ?
C01M C01X 1.410(16) . ?
C01N H01N 0.9300 . ?
C01N C01Y 1.380(16) . ?
C01N C020 1.399(16) . ?
C01O C01R 1.389(16) . ?
C01O C025 1.379(18) . ?
C01P H01P 0.9300 . ?
C01P C02C 1.42(2) . ?
C01Q H01Q 0.9300 . ?
C01Q C022 1.383(16) . ?
C01R H01R 0.9300 . ?
C01R C02K 1.42(2) . ?
C01S H01S 0.9300 . ?
C01S C020 1.383(16) . ?
C01T H01T 0.9300 . ?
C01T C02F 1.42(2) . ?
C01U H01U 0.9300 . ?
C01U C023 1.34(2) . ?
C01U C026 1.423(17) . ?
C01V C027 1.401(15) . ?
C01V C02B 1.373(17) . ?
C01W H01W 0.9300 . ?
C01W C023 1.376(19) . ?
C01W C02E 1.41(2) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C024 1.350(16) . ?
C022 H022 0.9300 . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02M 1.44(2) . ?
C026 H026 0.9300 . ?
C026 C02D 1.36(3) . ?
C027 H027 0.9300 . ?
C027 C02I 1.392(19) . ?
C028 H02A 0.9700 . ?
C028 H02G 0.9700 . ?
C029 H029 0.9300 . ?
C02B H02B 0.9300 . ?
C02B C02N 1.403(19) . ?
C02C H02C 0.9300 . ?
C02C C02F 1.36(3) . ?
C02D H02D 0.9300 . ?
C02D C02E 1.37(3) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02G H02J 0.9700 . ?
C02G H02O 0.9700 . ?
C02H H02H 0.9300 . ?
C02H C02I 1.38(3) . ?
C02H C02N 1.34(2) . ?
C02I H02I 0.9300 . ?
C02K H02K 0.9300 . ?
C02K C02L 1.32(3) . ?
C02L H02L 0.9300 . ?
C02L C02M 1.40(3) . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
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 -0.037 -0.243 0.248 303.1 92.3 ?
2 0.037 0.243 0.752 303.1 90.5 ?
3 0.382 0.750 0.247 16.0 1.1 ?
4 0.618 0.250 0.753 16.0 2.3 ?
