#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:08:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557601.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_1557601
loop_
_publ_author_name
'Li, Shuaikang'
'Xu, Guoyong'
'Dai, Shengyu'
_publ_section_title
;
 A remote nonconjugated electron effect in insertion polymerization with
 α-diimine nickel and palladium species
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2692
_journal_page_last               2699
_journal_paper_doi               10.1039/D0PY00218F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C77 H67 Cl F8 N2 Pd'
_chemical_formula_weight         1314.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.377(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3320(14)
_cell_length_b                   36.690(3)
_cell_length_c                   14.7501(13)
_cell_measurement_reflns_used    5421
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.115
_cell_measurement_theta_min      2.561
_cell_volume                     7557.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38325
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.2977
_reflns_number_gt                7449
_reflns_number_total             13322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00218f2.cif
_cod_data_source_block           190923a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557600--1557601.cif.

 Adding full bibliography for 1557600--1557601.cif.
;
_cod_original_cell_volume        7557.7(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1557601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.02629(4) 0.151217(16) 0.28957(5) 0.0394(2) Uani 1 1 d . . .
Cl1 Cl -0.0869(10) 0.1883(4) 0.2971(7) 0.064(2) Uani 0.629(12) 1 d P A 1
Cl1' Cl 0.041(3) 0.1378(11) 0.438(3) 0.064(7) Uani 0.371(12) 1 d P A 2
F1 F -0.1358(6) -0.0547(2) 0.3819(7) 0.134(3) Uani 1 1 d . A .
F2 F 0.1620(5) 0.0065(2) -0.0533(5) 0.110(2) Uani 1 1 d . A .
F3 F 0.4633(7) 0.1963(3) 0.8588(6) 0.164(4) Uani 1 1 d . A .
F4 F 0.5735(6) 0.1785(2) 0.2883(7) 0.133(3) Uani 1 1 d . A .
F5 F -0.3685(8) 0.0879(3) 0.2405(8) 0.168(4) Uani 1 1 d . A .
F6 F -0.3624(7) 0.0696(3) -0.3819(6) 0.150(4) Uani 1 1 d . A .
F7 F 0.3165(6) 0.2312(2) -0.0344(7) 0.125(3) Uani 1 1 d . A .
F8 F -0.0001(5) 0.37495(14) 0.2827(5) 0.0819(18) Uani 1 1 d . A .
N1 N 0.1414(4) 0.12099(15) 0.2863(5) 0.0333(14) Uani 1 1 d . A .
N2 N 0.0146(4) 0.16044(15) 0.1434(4) 0.0343(15) Uani 1 1 d . A .
C1 C 0.2364(6) 0.1086(2) 0.1881(6) 0.047(2) Uani 1 1 d . A .
H1A H 0.2802 0.1278 0.1916 0.071 Uiso 1 1 calc R . .
H1B H 0.2129 0.0974 0.1236 0.071 Uiso 1 1 calc R . .
H1C H 0.2687 0.0906 0.2382 0.071 Uiso 1 1 calc R . .
C2 C 0.1533(5) 0.1242(2) 0.2055(6) 0.0369(18) Uani 1 1 d . . .
C3 C 0.0785(6) 0.14552(19) 0.1216(6) 0.0411(19) Uani 1 1 d . A .
C4 C 0.0858(6) 0.1464(2) 0.0221(6) 0.049(2) Uani 1 1 d . . .
H4A H 0.0685 0.1230 -0.0095 0.073 Uiso 1 1 calc R A .
H4B H 0.1503 0.1521 0.0324 0.073 Uiso 1 1 calc R . .
H4C H 0.0432 0.1646 -0.0197 0.073 Uiso 1 1 calc R . .
C5 C 0.1986(5) 0.0969(2) 0.3635(6) 0.0362(18) Uani 1 1 d . . .
C6 C 0.1657(6) 0.0603(2) 0.3577(6) 0.045(2) Uani 1 1 d . A .
C7 C 0.2162(7) 0.0370(3) 0.4367(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.1950 0.0132 0.4345 0.070 Uiso 1 1 calc R A .
C8 C 0.2973(7) 0.0482(3) 0.5190(7) 0.060(3) Uani 1 1 d . A .
C9 C 0.3232(6) 0.0831(3) 0.5226(7) 0.058(3) Uani 1 1 d . . .
H9 H 0.3757 0.0908 0.5789 0.070 Uiso 1 1 calc R A .
C10 C 0.2785(6) 0.1090(2) 0.4493(6) 0.049(2) Uani 1 1 d . A .
C11 C 0.3475(10) 0.0211(4) 0.6003(10) 0.105(5) Uani 1 1 d . . .
H11A H 0.3015 0.0044 0.6073 0.126 Uiso 0.61(11) 1 calc PR A 1
H11B H 0.3811 0.0335 0.6632 0.126 Uiso 0.61(11) 1 calc PR A 1
H11C H 0.3046 0.0006 0.5909 0.126 Uiso 0.39(11) 1 d PR A 2
H11D H 0.3573 0.0322 0.6635 0.126 Uiso 0.39(11) 1 d PR A 2
C12 C 0.418(7) 0.000(3) 0.571(7) 0.13(2) Uani 0.61(11) 1 d P A 1
H12A H 0.4670 0.0171 0.5717 0.157 Uiso 0.61(11) 1 calc PR A 1
H12B H 0.3842 -0.0084 0.5034 0.157 Uiso 0.61(11) 1 calc PR A 1
C13 C 0.467(3) -0.0320(18) 0.638(6) 0.14(2) Uani 0.61(11) 1 d P A 1
H13A H 0.4186 -0.0456 0.6504 0.169 Uiso 0.61(11) 1 calc PR A 1
H13B H 0.4919 -0.0479 0.6019 0.169 Uiso 0.61(11) 1 calc PR A 1
C14 C 0.547(4) -0.022(2) 0.736(6) 0.17(2) Uani 0.61(11) 1 d P A 1
H14A H 0.6009 -0.0137 0.7253 0.250 Uiso 0.61(11) 1 calc PR A 1
H14B H 0.5645 -0.0432 0.7786 0.250 Uiso 0.61(11) 1 calc PR A 1
H14C H 0.5256 -0.0031 0.7672 0.250 Uiso 0.61(11) 1 calc PR A 1
C12' C 0.443(11) 0.006(6) 0.609(11) 0.13(3) Uani 0.39(11) 1 d P A 2
H12C H 0.4846 0.0262 0.6102 0.157 Uiso 0.39(11) 1 calc PR A 2
H12D H 0.4332 -0.0089 0.5518 0.157 Uiso 0.39(11) 1 calc PR A 2
C13' C 0.491(6) -0.016(3) 0.704(11) 0.14(3) Uani 0.39(11) 1 d P A 2
H13C H 0.5150 -0.0005 0.7618 0.169 Uiso 0.39(11) 1 calc PR A 2
H13D H 0.4444 -0.0328 0.7114 0.169 Uiso 0.39(11) 1 calc PR A 2
C14' C 0.573(6) -0.038(3) 0.700(8) 0.17(4) Uani 0.39(11) 1 d P A 2
H14D H 0.5593 -0.0640 0.6995 0.250 Uiso 0.39(11) 1 calc PR A 2
H14E H 0.6310 -0.0329 0.7570 0.250 Uiso 0.39(11) 1 calc PR A 2
H14F H 0.5808 -0.0323 0.6404 0.250 Uiso 0.39(11) 1 calc PR A 2
C15 C 0.0772(6) 0.0480(2) 0.2712(6) 0.0419(19) Uani 1 1 d . . .
H15 H 0.0360 0.0696 0.2484 0.050 Uiso 1 1 calc R A .
C16 C 0.0192(7) 0.0197(2) 0.2981(7) 0.056(2) Uani 1 1 d . A .
C17 C -0.0344(8) 0.0306(3) 0.3482(8) 0.075(3) Uani 1 1 d . . .
H17 H -0.0357 0.0552 0.3630 0.090 Uiso 1 1 calc R A .
C18 C -0.0871(9) 0.0059(4) 0.3779(10) 0.090(4) Uani 1 1 d . A .
H18 H -0.1228 0.0137 0.4121 0.109 Uiso 1 1 calc R . .
C19 C -0.0846(9) -0.0297(4) 0.3554(9) 0.085(3) Uani 1 1 d . . .
C20 C -0.0311(10) -0.0423(3) 0.3116(10) 0.093(4) Uani 1 1 d . A .
H20 H -0.0272 -0.0672 0.3015 0.111 Uiso 1 1 calc R . .
C21 C 0.0205(8) -0.0166(3) 0.2804(8) 0.074(3) Uani 1 1 d . . .
H21 H 0.0563 -0.0249 0.2467 0.089 Uiso 1 1 calc R A .
C22 C 0.0996(7) 0.0360(2) 0.1835(7) 0.056(2) Uani 1 1 d . A .
C23 C 0.1784(7) 0.0141(3) 0.1964(8) 0.062(3) Uani 1 1 d . . .
H23 H 0.2187 0.0062 0.2598 0.075 Uiso 1 1 calc R A .
C24 C 0.1970(8) 0.0042(3) 0.1155(9) 0.073(3) Uani 1 1 d . A .
H24 H 0.2480 -0.0113 0.1249 0.088 Uiso 1 1 calc R . .
C25 C 0.1436(9) 0.0163(3) 0.0254(9) 0.078(3) Uani 1 1 d . . .
C26 C 0.0647(8) 0.0385(3) 0.0091(8) 0.074(3) Uani 1 1 d . A .
H26 H 0.0265 0.0464 -0.0551 0.089 Uiso 1 1 calc R . .
C27 C 0.0427(6) 0.0490(2) 0.0869(6) 0.048(2) Uani 1 1 d . . .
H27 H -0.0089 0.0644 0.0759 0.058 Uiso 1 1 calc R A .
C28 C 0.3121(6) 0.1484(2) 0.4585(6) 0.050(2) Uani 1 1 d . . .
H28 H 0.2550 0.1632 0.4225 0.060 Uiso 1 1 calc R A .
C29 C 0.3540(7) 0.1616(2) 0.5656(7) 0.059(3) Uani 1 1 d . A .
C30 C 0.2994(9) 0.1704(4) 0.6130(10) 0.101(4) Uani 1 1 d . . .
H30 H 0.2334 0.1680 0.5787 0.121 Uiso 1 1 calc R A .
C31 C 0.3344(11) 0.1829(4) 0.7091(10) 0.116(5) Uani 1 1 d . A .
H31 H 0.2938 0.1892 0.7390 0.139 Uiso 1 1 calc R . .
C32 C 0.4290(13) 0.1856(4) 0.7577(10) 0.101(4) Uani 1 1 d . . .
C33 C 0.4880(10) 0.1759(5) 0.7187(11) 0.120(5) Uani 1 1 d . A .
H33 H 0.5538 0.1769 0.7561 0.144 Uiso 1 1 calc R . .
C34 C 0.4514(9) 0.1644(4) 0.6219(9) 0.104(4) Uani 1 1 d . . .
H34 H 0.4933 0.1582 0.5933 0.125 Uiso 1 1 calc R A .
C35 C 0.3812(7) 0.1556(2) 0.4094(7) 0.058(2) Uani 1 1 d . A .
C36 C 0.4388(7) 0.1287(3) 0.3982(8) 0.071(3) Uani 1 1 d . . .
H36 H 0.4346 0.1049 0.4183 0.085 Uiso 1 1 calc R A .
C37 C 0.5031(8) 0.1369(4) 0.3569(10) 0.093(4) Uani 1 1 d . A .
H37 H 0.5412 0.1185 0.3495 0.112 Uiso 1 1 calc R . .
C38 C 0.5116(10) 0.1703(4) 0.3279(10) 0.091(4) Uani 1 1 d . . .
C39 C 0.4579(10) 0.1978(4) 0.3395(9) 0.092(4) Uani 1 1 d . A .
H39 H 0.4663 0.2214 0.3214 0.111 Uiso 1 1 calc R . .
C40 C 0.3915(8) 0.1912(3) 0.3776(8) 0.074(3) Uani 1 1 d . . .
H40 H 0.3533 0.2101 0.3826 0.088 Uiso 1 1 calc R A .
C41 C -0.0611(6) 0.1817(2) 0.0698(5) 0.0389(19) Uani 1 1 d . . .
C42 C -0.1457(6) 0.1658(2) 0.0025(6) 0.044(2) Uani 1 1 d . A .
C43 C -0.2142(6) 0.1872(2) -0.0653(6) 0.048(2) Uani 1 1 d . . .
H43 H -0.2709 0.1762 -0.1080 0.057 Uiso 1 1 calc R A .
C44 C -0.2045(6) 0.2248(2) -0.0748(6) 0.049(2) Uani 1 1 d . A .
C45 C -0.1187(6) 0.2396(2) -0.0050(6) 0.050(2) Uani 1 1 d . . .
H45 H -0.1093 0.2646 -0.0066 0.059 Uiso 1 1 calc R A .
C46 C -0.0480(6) 0.2194(2) 0.0651(6) 0.050(2) Uani 1 1 d . A .
C47 C -0.2782(6) 0.2472(2) -0.1548(6) 0.056(2) Uani 1 1 d . . .
H47A H -0.2629 0.2728 -0.1413 0.067 Uiso 1 1 calc R A .
H47B H -0.3404 0.2430 -0.1541 0.067 Uiso 1 1 calc R . .
C48 C -0.2832(7) 0.2378(3) -0.2586(7) 0.067(3) Uani 1 1 d . A .
H48A H -0.2219 0.2433 -0.2599 0.081 Uiso 1 1 calc R . .
H48B H -0.2944 0.2119 -0.2699 0.081 Uiso 1 1 calc R . .
C49 C -0.3603(10) 0.2581(3) -0.3420(8) 0.090(4) Uani 1 1 d . . .
H49A H -0.3498 0.2841 -0.3305 0.107 Uiso 1 1 calc R A .
H49B H -0.4220 0.2524 -0.3417 0.107 Uiso 1 1 calc R . .
C50 C -0.3630(13) 0.2490(5) -0.4430(10) 0.142(6) Uani 1 1 d . A .
H50A H -0.3259 0.2665 -0.4602 0.212 Uiso 1 1 calc R . .
H50B H -0.4281 0.2495 -0.4919 0.212 Uiso 1 1 calc R . .
H50C H -0.3368 0.2251 -0.4410 0.212 Uiso 1 1 calc R . .
C51 C -0.1668(6) 0.1246(2) 0.0090(6) 0.046(2) Uani 1 1 d . . .
H51 H -0.1046 0.1123 0.0378 0.056 Uiso 1 1 calc R A .
C52 C -0.2160(6) 0.1166(3) 0.0777(6) 0.053(2) Uani 1 1 d . A .
C53 C -0.2768(12) 0.1397(3) 0.0929(12) 0.114(5) Uani 1 1 d . . .
H53 H -0.2828 0.1629 0.0659 0.136 Uiso 1 1 calc R A .
C54 C -0.3310(13) 0.1317(5) 0.1453(14) 0.135(6) Uani 1 1 d . A .
H54 H -0.3759 0.1477 0.1500 0.162 Uiso 1 1 calc R . .
C55 C -0.3125(14) 0.0968(5) 0.1916(12) 0.120(6) Uani 1 1 d . . .
C56 C -0.2571(11) 0.0727(5) 0.1798(11) 0.114(5) Uani 1 1 d . A .
H56 H -0.2515 0.0496 0.2073 0.136 Uiso 1 1 calc R . .
C57 C -0.2040(8) 0.0827(3) 0.1228(9) 0.083(3) Uani 1 1 d . . .
H57 H -0.1610 0.0662 0.1161 0.100 Uiso 1 1 calc R A .
C58 C -0.2210(6) 0.1085(2) -0.0963(6) 0.048(2) Uani 1 1 d . A .
C59 C -0.3151(8) 0.0988(3) -0.1288(7) 0.076(3) Uani 1 1 d . . .
H59 H -0.3464 0.1012 -0.0868 0.091 Uiso 1 1 calc R A .
C60 C -0.3654(10) 0.0852(4) -0.2273(11) 0.107(5) Uani 1 1 d . A .
H60 H -0.4292 0.0781 -0.2505 0.128 Uiso 1 1 calc R . .
C61 C -0.3156(12) 0.0829(4) -0.2878(10) 0.100(4) Uani 1 1 d . . .
C62 C -0.2211(11) 0.0911(4) -0.2545(10) 0.100(4) Uani 1 1 d . A .
H62 H -0.1883 0.0887 -0.2950 0.120 Uiso 1 1 calc R . .
C63 C -0.1743(8) 0.1036(3) -0.1536(7) 0.071(3) Uani 1 1 d . . .
H63 H -0.1090 0.1086 -0.1276 0.085 Uiso 1 1 calc R A .
C64 C 0.0459(6) 0.2383(2) 0.1343(6) 0.044(2) Uani 1 1 d . . .
H64 H 0.0721 0.2232 0.1944 0.053 Uiso 1 1 calc R A .
C65 C 0.0313(6) 0.2758(2) 0.1695(6) 0.042(2) Uani 1 1 d . A .
C66 C -0.0255(7) 0.2787(3) 0.2221(7) 0.062(3) Uani 1 1 d . . .
H66 H -0.0558 0.2582 0.2325 0.075 Uiso 1 1 calc R A .
C67 C -0.0369(8) 0.3123(3) 0.2588(7) 0.064(3) Uani 1 1 d . A .
H67 H -0.0768 0.3147 0.2918 0.077 Uiso 1 1 calc R . .
C68 C 0.0104(7) 0.3414(2) 0.2462(7) 0.057(2) Uani 1 1 d . . .
C69 C 0.0664(8) 0.3394(2) 0.1934(8) 0.069(3) Uani 1 1 d . A .
H69 H 0.0974 0.3599 0.1843 0.082 Uiso 1 1 calc R . .
C70 C 0.0752(7) 0.3063(2) 0.1545(8) 0.066(3) Uani 1 1 d . . .
H70 H 0.1115 0.3046 0.1174 0.079 Uiso 1 1 calc R A .
C71 C 0.1195(6) 0.2367(2) 0.0902(7) 0.049(2) Uani 1 1 d . A .
C72 C 0.0994(7) 0.2488(3) -0.0060(7) 0.067(3) Uani 1 1 d . . .
H72 H 0.0390 0.2584 -0.0429 0.081 Uiso 1 1 calc R A .
C73 C 0.1622(9) 0.2473(3) -0.0491(8) 0.082(3) Uani 1 1 d . A .
H73 H 0.1463 0.2558 -0.1134 0.098 Uiso 1 1 calc R . .
C74 C 0.2507(10) 0.2327(3) 0.0074(10) 0.085(3) Uani 1 1 d . . .
C75 C 0.2780(8) 0.2214(3) 0.1028(10) 0.085(3) Uani 1 1 d . A .
H75 H 0.3397 0.2130 0.1401 0.102 Uiso 1 1 calc R . .
C76 C 0.2105(7) 0.2231(3) 0.1426(8) 0.069(3) Uani 1 1 d . . .
H76 H 0.2272 0.2147 0.2071 0.083 Uiso 1 1 calc R A .
C77 C 0.052(7) 0.136(2) 0.444(6) 0.06(3) Uani 0.629(12) 1 d P A 1
H77A H 0.1187 0.1298 0.4804 0.096 Uiso 0.629(12) 1 calc PR A 1
H77B H 0.0141 0.1145 0.4421 0.096 Uiso 0.629(12) 1 calc PR A 1
H77C H 0.0349 0.1554 0.4754 0.096 Uiso 0.629(12) 1 calc PR A 1
C77' C -0.101(6) 0.184(2) 0.260(4) 0.064(18) Uani 0.371(12) 1 d P A 2
H77D H -0.1348 0.1875 0.1898 0.096 Uiso 0.371(12) 1 calc PR A 2
H77E H -0.0831 0.2067 0.2933 0.096 Uiso 0.371(12) 1 calc PR A 2
H77F H -0.1421 0.1710 0.2845 0.096 Uiso 0.371(12) 1 calc PR A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N1 Pd1 N2 77.3(2) . . ?
N1 Pd1 Cl1' 99.4(13) . . ?
N2 Pd1 Cl1' 175.9(12) . . ?
N1 Pd1 C77' 168.2(15) . . ?
N2 Pd1 C77' 91.0(17) . . ?
Cl1' Pd1 C77' 92(2) . . ?
N1 Pd1 C77 95(2) . . ?
N2 Pd1 C77 172(2) . . ?
Cl1' Pd1 C77 4(4) . . ?
C77' Pd1 C77 96(3) . . ?
N1 Pd1 Cl1 174.3(4) . . ?
N2 Pd1 Cl1 102.2(3) . . ?
Cl1' Pd1 Cl1 81.3(13) . . ?
C77' Pd1 Cl1 13.5(14) . . ?
C77 Pd1 Cl1 85(2) . . ?
C2 N1 C5 121.5(6) . . ?
C2 N1 Pd1 114.5(5) . . ?
C5 N1 Pd1 123.9(5) . . ?
C3 N2 C41 120.3(7) . . ?
C3 N2 Pd1 116.0(5) . . ?
C41 N2 Pd1 123.7(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 125.1(7) . . ?
N1 C2 C3 117.2(7) . . ?
C1 C2 C3 117.7(7) . . ?
N2 C3 C2 114.7(7) . . ?
N2 C3 C4 127.3(7) . . ?
C2 C3 C4 118.0(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 N1 122.6(7) . . ?
C10 C5 C6 120.1(7) . . ?
N1 C5 C6 116.8(6) . . ?
C7 C6 C5 117.8(8) . . ?
C7 C6 C15 121.5(8) . . ?
C5 C6 C15 120.6(7) . . ?
C8 C7 C6 122.4(9) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 117.4(8) . . ?
C9 C8 C11 123.8(10) . . ?
C7 C8 C11 118.7(10) . . ?
C8 C9 C10 125.5(8) . . ?
C8 C9 H9 117.2 . . ?
C10 C9 H9 117.2 . . ?
C9 C10 C5 116.6(8) . . ?
C9 C10 C28 122.6(7) . . ?
C5 C10 C28 120.7(7) . . ?
C8 C11 C12' 118(7) . . ?
C8 C11 C12 107(5) . . ?
C12' C11 C12 22(6) . . ?
C8 C11 H11A 110.3 . . ?
C12' C11 H11A 118.8 . . ?
C12 C11 H11A 110.3 . . ?
C8 C11 H11B 110.3 . . ?
C12' C11 H11B 88.5 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C8 C11 H11C 107.8 . . ?
C12' C11 H11C 107.8 . . ?
C12 C11 H11C 95.1 . . ?
H11A C11 H11C 17.9 . . ?
H11B C11 H11C 124.3 . . ?
C8 C11 H11D 108.3 . . ?
C12' C11 H11D 107.9 . . ?
C12 C11 H11D 129.4 . . ?
H11A C11 H11D 89.6 . . ?
H11B C11 H11D 22.0 . . ?
H11C C11 H11D 106.9 . . ?
C11 C12 C13 115(9) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 115(6) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' C13' 111(10) . . ?
C11 C12' H12C 109.5 . . ?
C13' C12' H12C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C13' C12' H12D 109.5 . . ?
H12C C12' H12D 108.1 . . ?
C14' C13' C12' 110(10) . . ?
C14' C13' H13C 109.7 . . ?
C12' C13' H13C 109.7 . . ?
C14' C13' H13D 109.7 . . ?
C12' C13' H13D 109.7 . . ?
H13C C13' H13D 108.2 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C6 C15 C16 113.9(7) . . ?
C6 C15 C22 111.4(7) . . ?
C16 C15 C22 112.4(7) . . ?
C6 C15 H15 106.2 . . ?
C16 C15 H15 106.2 . . ?
C22 C15 H15 106.2 . . ?
C21 C16 C17 116.7(9) . . ?
C21 C16 C15 124.2(9) . . ?
C17 C16 C15 118.9(9) . . ?
C16 C17 C18 121.9(11) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 118.1(12) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 123.2(12) . . ?
C20 C19 F1 116.7(12) . . ?
C18 C19 F1 120.1(13) . . ?
C19 C20 C21 117.6(11) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C20 122.2(11) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C27 118.1(9) . . ?
C23 C22 C15 122.2(8) . . ?
C27 C22 C15 119.6(8) . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 121.1(10) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 F2 121.0(12) . . ?
C24 C25 C26 120.3(11) . . ?
F2 C25 C26 118.7(12) . . ?
C27 C26 C25 120.9(10) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 119.0(9) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
C29 C28 C10 112.1(8) . . ?
C29 C28 C35 111.1(7) . . ?
C10 C28 C35 113.4(7) . . ?
C29 C28 H28 106.6 . . ?
C10 C28 H28 106.6 . . ?
C35 C28 H28 106.6 . . ?
C30 C29 C34 115.0(11) . . ?
C30 C29 C28 122.4(9) . . ?
C34 C29 C28 122.5(10) . . ?
C29 C30 C31 124.1(12) . . ?
C29 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C32 C31 C30 117.3(14) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C33 C32 C31 122.7(13) . . ?
C33 C32 F3 121.0(15) . . ?
C31 C32 F3 115.9(15) . . ?
C32 C33 C34 119.0(13) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C29 121.8(13) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C36 C35 C40 117.1(10) . . ?
C36 C35 C28 122.4(9) . . ?
C40 C35 C28 120.5(9) . . ?
C35 C36 C37 120.1(11) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 121.8(13) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 F4 122.2(15) . . ?
C37 C38 C39 120.2(13) . . ?
F4 C38 C39 117.7(13) . . ?
C38 C39 C40 120.8(12) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.0(11) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C46 119.2(7) . . ?
C42 C41 N2 122.1(7) . . ?
C46 C41 N2 118.7(7) . . ?
C43 C42 C41 119.4(8) . . ?
C43 C42 C51 119.2(7) . . ?
C41 C42 C51 121.2(7) . . ?
C42 C43 C44 124.1(7) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C45 C44 C43 114.4(7) . . ?
C45 C44 C47 122.7(8) . . ?
C43 C44 C47 122.8(7) . . ?
C46 C45 C44 123.8(8) . . ?
C46 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
C45 C46 C41 119.1(8) . . ?
C45 C46 C64 119.2(8) . . ?
C41 C46 C64 121.6(7) . . ?
C44 C47 C48 111.9(8) . . ?
C44 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C44 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 113.7(9) . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 112.8(11) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C58 112.8(7) . . ?
C52 C51 C42 113.6(7) . . ?
C58 C51 C42 110.4(7) . . ?
C52 C51 H51 106.5 . . ?
C58 C51 H51 106.5 . . ?
C42 C51 H51 106.5 . . ?
C53 C52 C57 116.7(11) . . ?
C53 C52 C51 123.9(10) . . ?
C57 C52 C51 119.2(9) . . ?
C52 C53 C54 125.3(14) . . ?
C52 C53 H53 117.3 . . ?
C54 C53 H53 117.3 . . ?
C53 C54 C55 114.4(15) . . ?
C53 C54 H54 122.8 . . ?
C55 C54 H54 122.8 . . ?
C56 C55 F5 120.0(18) . . ?
C56 C55 C54 124.4(15) . . ?
F5 C55 C54 115.0(17) . . ?
C55 C56 C57 117.9(14) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C52 C57 C56 120.9(12) . . ?
C52 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C63 C58 C59 120.7(9) . . ?
C63 C58 C51 119.0(8) . . ?
C59 C58 C51 120.3(9) . . ?
C58 C59 C60 119.8(11) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 117.7(12) . . ?
C61 C60 H60 121.2 . . ?
C59 C60 H60 121.2 . . ?
C62 C61 F6 118.8(15) . . ?
C62 C61 C60 122.7(12) . . ?
F6 C61 C60 118.4(14) . . ?
C61 C62 C63 116.5(12) . . ?
C61 C62 H62 121.7 . . ?
C63 C62 H62 121.7 . . ?
C58 C63 C62 122.3(10) . . ?
C58 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C71 C64 C65 115.0(7) . . ?
C71 C64 C46 110.8(7) . . ?
C65 C64 C46 113.8(7) . . ?
C71 C64 H64 105.4 . . ?
C65 C64 H64 105.4 . . ?
C46 C64 H64 105.4 . . ?
C70 C65 C66 119.4(8) . . ?
C70 C65 C64 122.2(8) . . ?
C66 C65 C64 118.3(7) . . ?
C67 C66 C65 119.7(9) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 119.3(10) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 122.1(9) . . ?
C67 C68 F8 119.9(9) . . ?
C69 C68 F8 117.9(8) . . ?
C70 C69 C68 118.4(8) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C65 C70 C69 121.0(9) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C76 C71 C72 115.7(9) . . ?
C76 C71 C64 122.2(8) . . ?
C72 C71 C64 122.1(8) . . ?
C73 C72 C71 124.3(10) . . ?
C73 C72 H72 117.9 . . ?
C71 C72 H72 117.9 . . ?
C72 C73 C74 116.4(10) . . ?
C72 C73 H73 121.8 . . ?
C74 C73 H73 121.8 . . ?
C75 C74 C73 123.5(11) . . ?
C75 C74 F7 118.8(13) . . ?
C73 C74 F7 117.6(11) . . ?
C74 C75 C76 117.5(11) . . ?
C74 C75 H75 121.2 . . ?
C76 C75 H75 121.2 . . ?
C71 C76 C75 122.5(11) . . ?
C71 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
Pd1 C77 H77A 109.5 . . ?
Pd1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Pd1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Pd1 C77' H77D 109.5 . . ?
Pd1 C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
Pd1 C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
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 N1 2.101(6) . ?
Pd1 N2 2.115(6) . ?
Pd1 Cl1' 2.17(4) . ?
Pd1 C77' 2.17(8) . ?
Pd1 C77 2.22(7) . ?
Pd1 Cl1 2.243(13) . ?
F1 C19 1.366(13) . ?
F2 C25 1.350(12) . ?
F3 C32 1.416(14) . ?
F4 C38 1.338(14) . ?
F5 C55 1.370(16) . ?
F6 C61 1.364(14) . ?
F7 C74 1.384(13) . ?
F8 C68 1.380(10) . ?
N1 C2 1.284(10) . ?
N1 C5 1.423(9) . ?
N2 C3 1.274(10) . ?
N2 C41 1.448(9) . ?
C1 C2 1.512(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.512(10) . ?
C3 C4 1.519(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.421(10) . ?
C5 C6 1.424(11) . ?
C6 C7 1.394(11) . ?
C6 C15 1.498(11) . ?
C7 C8 1.393(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.337(13) . ?
C8 C11 1.503(14) . ?
C9 C10 1.387(12) . ?
C9 H9 0.9300 . ?
C10 C28 1.524(12) . ?
C11 C12' 1.5(2) . ?
C11 C12 1.52(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 C13 1.52(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.51(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' C13' 1.53(17) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.5(2) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 C16 1.523(12) . ?
C15 C22 1.535(12) . ?
C15 H15 0.9800 . ?
C16 C21 1.358(12) . ?
C16 C17 1.373(14) . ?
C17 C18 1.400(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.320(17) . ?
C20 C21 1.426(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.397(13) . ?
C22 C27 1.413(12) . ?
C23 C24 1.386(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.318(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(16) . ?
C26 C27 1.377(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.518(13) . ?
C28 C35 1.531(13) . ?
C28 H28 0.9800 . ?
C29 C30 1.333(15) . ?
C29 C34 1.381(14) . ?
C30 C31 1.370(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.329(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.305(19) . ?
C33 C34 1.368(18) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.380(13) . ?
C35 C40 1.419(13) . ?
C36 C37 1.390(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.320(17) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(18) . ?
C39 C40 1.372(16) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.394(11) . ?
C41 C46 1.404(11) . ?
C42 C43 1.361(11) . ?
C42 C51 1.559(11) . ?
C43 C44 1.402(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.402(11) . ?
C44 C47 1.497(11) . ?
C45 C46 1.368(11) . ?
C45 H45 0.9300 . ?
C46 C64 1.543(11) . ?
C47 C48 1.540(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.505(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.511(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.521(12) . ?
C51 C58 1.544(11) . ?
C51 H51 0.9800 . ?
C52 C53 1.345(16) . ?
C52 C57 1.385(13) . ?
C53 C54 1.380(18) . ?
C53 H53 0.9300 . ?
C54 C55 1.42(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.29(2) . ?
C56 C57 1.439(18) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.326(13) . ?
C58 C59 1.366(13) . ?
C59 C60 1.425(16) . ?
C59 H59 0.9300 . ?
C60 C61 1.395(19) . ?
C60 H60 0.9300 . ?
C61 C62 1.358(18) . ?
C62 C63 1.436(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C71 1.518(12) . ?
C64 C65 1.520(11) . ?
C64 H64 0.9800 . ?
C65 C70 1.370(11) . ?
C65 C66 1.388(12) . ?
C66 C67 1.385(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.346(13) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(13) . ?
C69 C70 1.371(13) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.379(12) . ?
C71 C72 1.393(13) . ?
C72 C73 1.357(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.376(16) . ?
C73 H73 0.9300 . ?
C74 C75 1.356(16) . ?
C75 C76 1.386(15) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 534.0 18.0
2 0.786 0.375 0.009 148.4 21.2
3 0.214 0.625 -0.010 148.4 22.0
4 0.500 0.500 0.500 534.1 18.4
5 0.214 0.875 0.490 148.4 21.3
6 0.786 0.125 0.510 148.4 21.1
