#------------------------------------------------------------------------------
#$Date: 2021-07-03 04:08:55 +0300 (Sat, 03 Jul 2021) $
#$Revision: 266920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563905.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_1563905
loop_
_publ_author_name
'Zhao, Qun'
'Meng, Guangrong'
'Li, Guangchen'
'Flach, Carol R.'
'Mendelsohn, Richard'
'Lalancette, Roger A.'
'Szostak, Roman'
'Szostak, Michal'
_publ_section_title
;
 IPr# - Highly Hindered, Broadly Applicable N-Heterocyclic Carbenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02619D
_journal_year                    2021
_chemical_formula_moiety         'C102 H81 Cl N2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C104 H85 Cl5 N2 Pd'
_chemical_formula_weight         1646.40
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.161(4)
_cell_angle_beta                 95.616(5)
_cell_angle_gamma                102.560(4)
_cell_formula_units_Z            2
_cell_length_a                   14.037(1)
_cell_length_b                   15.0707(11)
_cell_length_c                   21.0521(15)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      3.06
_cell_volume                     4250.7(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35885
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.730
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.138
_platon_squeeze_details
;
SQUEEZE calculated 70 electrons per cell, which is attributed to 
one disordered DCM molecule and one methanol and one water of 
crystallization.
;
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0855P)²+13.7136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11572
_reflns_number_total             13860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02619d2.cif
_cod_data_source_block           MENG_ROGER_a_sq
_cod_original_cell_volume        4250.6(5)
_cod_database_code               1563905
_shelx_shelxl_version_number     2014/7
_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_min   0.273
_shelx_estimated_absorpt_t_max   0.638
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 0.60638(2) 0.48526(2) 0.67877(2) 0.01523(11) Uani 1 1 d . . . . .
Cl1 Cl 0.77322(9) 0.57023(10) 0.69586(6) 0.0331(3) Uani 1 1 d . . . . .
Cl4 Cl 0.09379(12) -0.06507(13) 0.89125(9) 0.0567(4) Uani 1 1 d . . . . .
Cl2 Cl 1.00922(13) 0.48596(14) 0.62915(12) 0.0697(6) Uani 1 1 d . . . . .
Cl3 Cl 1.03324(13) 0.67189(15) 0.60200(11) 0.0699(6) Uani 1 1 d . . . . .
Cl5 Cl 0.02494(19) 0.09781(16) 0.9416(2) 0.1283(13) Uani 1 1 d . . . . .
N2 N 0.6484(3) 0.5138(2) 0.82855(16) 0.0123(7) Uani 1 1 d . . . . .
N1 N 0.5875(3) 0.3707(2) 0.78707(17) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.6075(3) 0.3756(3) 0.8538(2) 0.0144(9) Uani 1 1 d . . . . .
H2 H 0.596671 0.325471 0.876479 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6451(3) 0.4652(3) 0.8796(2) 0.0157(9) Uani 1 1 d . . . . .
H3 H 0.665736 0.490695 0.924320 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4415(3) 0.2422(3) 0.7478(2) 0.0165(9) Uani 1 1 d . . . . .
C65 C 0.8496(3) 0.5906(3) 0.9565(2) 0.0172(10) Uani 1 1 d . . . . .
C1 C 0.6117(3) 0.4557(3) 0.7704(2) 0.0135(9) Uani 1 1 d . . . . .
C58 C 0.6842(3) 0.6123(3) 0.83645(19) 0.0132(9) Uani 1 1 d . . . . .
C6 C 0.3973(3) 0.1581(3) 0.7068(2) 0.0189(10) Uani 1 1 d . . . . .
H6 H 0.330847 0.128990 0.709213 0.023 Uiso 1 1 calc R U . . .
C66 C 0.8277(4) 0.6592(3) 1.0009(2) 0.0225(11) Uani 1 1 d . . . . .
H66 H 0.813520 0.712124 0.986389 0.027 Uiso 1 1 calc R U . . .
C64 C 0.8548(3) 0.5975(3) 0.8855(2) 0.0140(9) Uani 1 1 d . . . . .
H64 H 0.833036 0.533402 0.859309 0.017 Uiso 1 1 calc R U . . .
C7 C 0.4483(3) 0.1161(3) 0.6625(2) 0.0176(10) Uani 1 1 d . . . . .
C17 C 0.3808(3) 0.2369(3) 0.8579(2) 0.0199(10) Uani 1 1 d . . . . .
C91 C 0.4545(3) 0.6559(3) 0.7458(2) 0.0159(9) Uani 1 1 d . . . . .
C77 C 0.7998(3) 0.9034(3) 0.8411(2) 0.0165(9) Uani 1 1 d . . . . .
H77 H 0.862661 0.922853 0.871920 0.020 Uiso 1 1 calc R U . . .
C10 C 0.3859(3) 0.2851(3) 0.7990(2) 0.0177(10) Uani 1 1 d . . . . .
H10 H 0.425434 0.349861 0.815573 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3897(4) 0.2929(4) 0.9194(2) 0.0243(11) Uani 1 1 d . . . . .
H18 H 0.402130 0.358203 0.923188 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4744(3) -0.0371(3) 0.6007(2) 0.0176(10) Uani 1 1 d . . . . .
C79 C 0.8323(4) 0.8372(4) 0.7273(2) 0.0244(11) Uani 1 1 d . . . . .
H79 H 0.812653 0.776758 0.736702 0.029 Uiso 1 1 calc R U . . .
C70 C 0.8708(3) 0.5146(3) 0.9795(2) 0.0216(10) Uani 1 1 d . . . . .
H70 H 0.887676 0.467272 0.950460 0.026 Uiso 1 1 calc R U . . .
C48 C 0.8532(4) 0.3614(4) 0.7729(2) 0.0241(11) Uani 1 1 d . . . . .
H48 H 0.867542 0.408709 0.747973 0.029 Uiso 1 1 calc R U . . .
C63 C 0.6181(3) 0.6660(3) 0.8198(2) 0.0143(9) Uani 1 1 d . . . . .
C23 C 0.4002(3) 0.0189(3) 0.6220(2) 0.0205(10) Uani 1 1 d . . . . .
H23 H 0.363248 0.028189 0.581461 0.025 Uiso 1 1 calc R U . . .
C62 C 0.6562(3) 0.7606(3) 0.8240(2) 0.0161(9) Uani 1 1 d . . . . .
H62 H 0.612891 0.797715 0.812733 0.019 Uiso 1 1 calc R U . . .
C93 C 0.4516(4) 0.7195(3) 0.6476(2) 0.0240(11) Uani 1 1 d . . . . .
H93 H 0.485849 0.745121 0.615499 0.029 Uiso 1 1 calc R U . . .
C71 C 0.9614(3) 0.6371(3) 0.8748(2) 0.0184(10) Uani 1 1 d . . . . .
C78 C 0.8284(3) 0.9128(3) 0.7729(2) 0.0181(10) Uani 1 1 d . . . . .
C90 C 0.5068(3) 0.6251(3) 0.8031(2) 0.0139(9) Uani 1 1 d . . . . .
H90 H 0.497305 0.556554 0.791094 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5430(3) 0.1621(3) 0.6559(2) 0.0178(10) Uani 1 1 d . . . . .
H8 H 0.575873 0.135767 0.623058 0.021 Uiso 1 1 calc R U . . .
C60 C 0.8178(3) 0.7488(3) 0.8639(2) 0.0165(9) Uani 1 1 d . . . . .
H60 H 0.884997 0.777560 0.879614 0.020 Uiso 1 1 calc R U . . .
C84 C 0.7343(3) 0.9661(3) 0.8654(2) 0.0183(10) Uani 1 1 d . . . . .
C80 C 0.8644(4) 0.8480(4) 0.6680(3) 0.0293(12) Uani 1 1 d . . . . .
H80 H 0.866434 0.795189 0.637244 0.035 Uiso 1 1 calc R U . . .
C46 C 0.8983(4) 0.2941(4) 0.8642(2) 0.0263(11) Uani 1 1 d . . . . .
H46 H 0.943055 0.295212 0.901395 0.032 Uiso 1 1 calc R U . . .
C97 C 0.4584(3) 0.6433(3) 0.8643(2) 0.0204(10) Uani 1 1 d . . . . .
C61 C 0.7555(3) 0.8025(3) 0.8442(2) 0.0152(9) Uani 1 1 d . . . . .
C45 C 0.8127(4) 0.2246(4) 0.8470(2) 0.0271(11) Uani 1 1 d . . . . .
H45 H 0.798897 0.177402 0.872085 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5392(3) 0.2854(3) 0.7424(2) 0.0155(9) Uani 1 1 d . . . . .
C76 C 0.9894(4) 0.6142(4) 0.8141(2) 0.0245(11) Uani 1 1 d . . . . .
H76 H 0.942366 0.575962 0.779602 0.029 Uiso 1 1 calc R U . . .
C94 C 0.3506(4) 0.7077(3) 0.6425(2) 0.0261(11) Uani 1 1 d . . . . .
H94 H 0.315843 0.726744 0.608159 0.031 Uiso 1 1 calc R U . . .
C92 C 0.5043(4) 0.6945(3) 0.6990(2) 0.0207(10) Uani 1 1 d . . . . .
H92 H 0.573898 0.703820 0.701928 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3647(4) 0.1423(4) 0.8540(2) 0.0249(11) Uani 1 1 d . . . . .
H22 H 0.359642 0.103352 0.812991 0.030 Uiso 1 1 calc R U . . .
C44 C 0.7466(4) 0.2239(3) 0.7923(2) 0.0246(11) Uani 1 1 d . . . . .
H44 H 0.687618 0.176417 0.781061 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2837(3) 0.2931(3) 0.7701(2) 0.0194(10) Uani 1 1 d . . . . .
C9 C 0.5909(3) 0.2456(3) 0.6959(2) 0.0162(9) Uani 1 1 d . . . . .
C31 C 0.4590(4) -0.0905(3) 0.5389(2) 0.0239(11) Uani 1 1 d . . . . .
H31 H 0.401532 -0.092851 0.510151 0.029 Uiso 1 1 calc R U . . .
C85 C 0.6555(4) 0.9798(3) 0.8253(2) 0.0220(10) Uani 1 1 d . . . . .
H85 H 0.644902 0.953134 0.780363 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5598(4) -0.0353(3) 0.6421(2) 0.0222(10) Uani 1 1 d . . . . .
H35 H 0.571458 0.000157 0.684835 0.027 Uiso 1 1 calc R U . . .
C37 C 0.7400(3) 0.2571(3) 0.6330(2) 0.0194(10) Uani 1 1 d . . . . .
C59 C 0.7846(3) 0.6542(3) 0.8613(2) 0.0139(9) Uani 1 1 d . . . . .
C43 C 0.7659(3) 0.2914(3) 0.7545(2) 0.0172(10) Uani 1 1 d . . . . .
C98 C 0.4444(4) 0.7311(4) 0.8874(2) 0.0280(12) Uani 1 1 d . . . . .
H98 H 0.466305 0.780755 0.865588 0.034 Uiso 1 1 calc R U . . .
C96 C 0.3525(4) 0.6420(3) 0.7390(2) 0.0206(10) Uani 1 1 d . . . . .
H96 H 0.317381 0.614269 0.769992 0.025 Uiso 1 1 calc R U . . .
C83 C 0.8587(4) 1.0013(4) 0.7583(3) 0.0260(11) Uani 1 1 d . . . . .
H83 H 0.857993 1.054105 0.789460 0.031 Uiso 1 1 calc R U . . .
C73 C 1.1287(4) 0.7276(4) 0.9132(3) 0.0271(11) Uani 1 1 d . . . . .
H73 H 1.175547 0.767274 0.947216 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6988(3) 0.2935(3) 0.6941(2) 0.0157(9) Uani 1 1 d . . . . .
H36 H 0.700566 0.360119 0.693554 0.019 Uiso 1 1 calc R U . . .
C87 C 0.6073(4) 1.0709(3) 0.9157(3) 0.0282(12) Uani 1 1 d . . . . .
H87 H 0.564515 1.106768 0.932780 0.034 Uiso 1 1 calc R U . . .
C72 C 1.0318(3) 0.6938(3) 0.9240(2) 0.0222(10) Uani 1 1 d . . . . .
H72 H 1.013837 0.710036 0.965898 0.027 Uiso 1 1 calc R U . . .
C89 C 0.7480(4) 1.0052(3) 0.9312(2) 0.0236(11) Uani 1 1 d . . . . .
H89 H 0.800954 0.996225 0.959198 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2772(4) 0.3721(4) 0.7450(2) 0.0256(11) Uani 1 1 d . . . . .
H16 H 0.335429 0.418293 0.745313 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1973(4) 0.2272(4) 0.7694(3) 0.0316(12) Uani 1 1 d . . . . .
H12 H 0.199876 0.172323 0.785703 0.038 Uiso 1 1 calc R U . . .
C88 C 0.6852(4) 1.0570(4) 0.9563(3) 0.0298(12) Uani 1 1 d . . . . .
H88 H 0.695407 1.083086 1.001291 0.036 Uiso 1 1 calc R U . . .
C74 C 1.1560(4) 0.7030(4) 0.8528(3) 0.0310(12) Uani 1 1 d . . . . .
H74 H 1.222000 0.724351 0.845253 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5269(4) -0.1410(4) 0.5182(3) 0.0321(13) Uani 1 1 d . . . . .
H32 H 0.514688 -0.178501 0.476111 0.039 Uiso 1 1 calc R U . . .
C86 C 0.5927(4) 1.0317(4) 0.8498(3) 0.0278(12) Uani 1 1 d . . . . .
H86 H 0.539652 1.040575 0.821790 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7642(4) 0.1714(3) 0.6230(2) 0.0244(11) Uani 1 1 d . . . . .
H42 H 0.753214 0.132736 0.654325 0.029 Uiso 1 1 calc R U . . .
C47 C 0.9182(4) 0.3624(4) 0.8268(2) 0.0291(12) Uani 1 1 d . . . . .
H47 H 0.976990 0.409971 0.838295 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4598(4) 0.4201(4) 0.6361(2) 0.0290(12) Uani 1 1 d . . . . .
H49A H 0.434961 0.355341 0.641415 0.035 Uiso 1 1 calc R U . . .
H49B H 0.410592 0.457915 0.640902 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3558(4) 0.1033(4) 0.9096(3) 0.0305(12) Uani 1 1 d . . . . .
H21 H 0.344547 0.038068 0.906050 0.037 Uiso 1 1 calc R U . . .
C95 C 0.3009(4) 0.6677(4) 0.6882(2) 0.0262(11) Uani 1 1 d . . . . .
H95 H 0.231279 0.657718 0.684827 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3806(4) 0.2538(4) 0.9748(2) 0.0299(12) Uani 1 1 d . . . . .
H19 H 0.386232 0.292323 1.015993 0.036 Uiso 1 1 calc R U . . .
C102 C 0.4275(4) 0.5727(4) 0.8978(2) 0.0284(12) Uani 1 1 d . . . . .
H102 H 0.438586 0.513202 0.883398 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7537(4) 0.5128(4) 0.4570(3) 0.0354(13) Uani 1 1 d . . . . .
H54 H 0.775574 0.471361 0.425972 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7594(4) 0.3147(4) 0.5874(2) 0.0258(11) Uani 1 1 d . . . . .
H38 H 0.744561 0.373833 0.594015 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6111(4) -0.1359(4) 0.5592(3) 0.0338(13) Uani 1 1 d . . . . .
H33 H 0.658568 -0.167942 0.544797 0.041 Uiso 1 1 calc R U . . .
C81 C 0.8935(4) 0.9361(4) 0.6536(3) 0.0329(13) Uani 1 1 d . . . . .
H81 H 0.915687 0.943840 0.613171 0.039 Uiso 1 1 calc R U . . .
C67 C 0.8260(4) 0.6528(4) 1.0664(2) 0.0286(12) Uani 1 1 d . . . . .
H67 H 0.811463 0.700993 1.095911 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1865(4) 0.3842(4) 0.7192(3) 0.0319(12) Uani 1 1 d . . . . .
H15 H 0.183450 0.437957 0.701643 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3240(4) -0.0359(4) 0.6579(3) 0.0307(13) Uani 1 1 d . . . . .
C69 C 0.8679(4) 0.5064(4) 1.0440(3) 0.0310(13) Uani 1 1 d . . . . .
H69 H 0.881151 0.453069 1.058249 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6271(4) -0.0843(4) 0.6214(3) 0.0308(12) Uani 1 1 d . . . . .
H34 H 0.684487 -0.082488 0.650033 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1064(4) 0.2411(5) 0.7449(3) 0.0424(15) Uani 1 1 d . . . . .
H13 H 0.047580 0.196419 0.745950 0.051 Uiso 1 1 calc R U . . .
C55 C 0.7929(5) 0.6058(4) 0.4661(3) 0.0393(15) Uani 1 1 d . . . . .
H55 H 0.841764 0.629362 0.440949 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8004(4) 0.2856(4) 0.5324(3) 0.0366(14) Uani 1 1 d . . . . .
H39 H 0.812596 0.324426 0.501234 0.044 Uiso 1 1 calc R U . . .
C82 C 0.8898(4) 1.0125(4) 0.6991(3) 0.0323(13) Uani 1 1 d . . . . .
H82 H 0.908737 1.072837 0.689431 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8237(4) 0.1994(4) 0.5232(3) 0.0378(14) Uani 1 1 d . . . . .
H40 H 0.852915 0.180059 0.486158 0.045 Uiso 1 1 calc R U . . .
C75 C 1.0862(4) 0.6470(4) 0.8033(3) 0.0337(13) Uani 1 1 d . . . . .
H75 H 1.104453 0.630786 0.761539 0.040 Uiso 1 1 calc R U . . .
C68 C 0.8458(3) 0.5753(4) 1.0877(2) 0.0285(12) Uani 1 1 d . . . . .
H68 H 0.844137 0.569694 1.131958 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3633(4) 0.1585(4) 0.9698(3) 0.0297(12) Uani 1 1 d . . . . .
H20 H 0.356666 0.131564 1.007478 0.036 Uiso 1 1 calc R U . . .
C101 C 0.3804(4) 0.5879(5) 0.9523(3) 0.0453(17) Uani 1 1 d . . . . .
H101 H 0.358175 0.538590 0.974258 0.054 Uiso 1 1 calc R U . . .
C52 C 0.6494(4) 0.5387(5) 0.5392(2) 0.0349(14) Uani 1 1 d . . . . .
C41 C 0.8041(4) 0.1420(4) 0.5681(3) 0.0334(13) Uani 1 1 d . . . . .
H41 H 0.817998 0.082563 0.561131 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3536(5) -0.0681(4) 0.7134(3) 0.0382(14) Uani 1 1 d . . . . .
H29 H 0.421797 -0.060566 0.727400 0.046 Uiso 1 1 calc R U . . .
C100 C 0.3660(4) 0.6747(6) 0.9744(3) 0.0484(19) Uani 1 1 d . . . . .
H100 H 0.333906 0.685368 1.011616 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6813(4) 0.4792(4) 0.4936(3) 0.0356(14) Uani 1 1 d . . . . .
H53 H 0.653466 0.414577 0.487279 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5190(5) 0.4335(6) 0.5861(3) 0.059(2) Uani 1 1 d . . . . .
H50 H 0.531483 0.377163 0.559312 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2842(6) -0.1113(4) 0.7485(3) 0.0510(19) Uani 1 1 d . . . . .
H28 H 0.305155 -0.132375 0.786452 0.061 Uiso 1 1 calc R U . . .
C99 C 0.3984(4) 0.7454(5) 0.9420(3) 0.0445(17) Uani 1 1 d . . . . .
H99 H 0.389156 0.805232 0.957508 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1012(4) 0.3184(5) 0.7193(3) 0.0419(15) Uani 1 1 d . . . . .
H14 H 0.039334 0.326528 0.701802 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1858(6) -0.1233(5) 0.7283(4) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.138810 -0.152825 0.752463 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5708(5) 0.5129(6) 0.5800(3) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.528549 0.558541 0.581836 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2250(5) -0.0488(5) 0.6381(3) 0.0471(16) Uani 1 1 d . . . . .
H25 H 0.203682 -0.027797 0.600164 0.057 Uiso 1 1 calc R U . . .
C57 C 0.6913(5) 0.6317(4) 0.5479(3) 0.0407(15) Uani 1 1 d . . . . .
H57 H 0.670873 0.673087 0.579687 0.049 Uiso 1 1 calc R U . . .
C56 C 0.7617(6) 0.6661(4) 0.5119(3) 0.0498(18) Uani 1 1 d . . . . .
H56 H 0.788997 0.730851 0.518177 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1544(5) -0.0933(5) 0.6737(4) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.085968 -0.102231 0.659810 0.078 Uiso 1 1 calc R U . . .
C103 C 0.9531(5) 0.5618(5) 0.5927(4) 0.0562(19) Uani 1 1 d . . . . .
H10A H 0.893204 0.567747 0.612605 0.067 Uiso 1 1 calc R U . . .
H10B H 0.932755 0.535851 0.545904 0.067 Uiso 1 1 calc R U . . .
C104 C 0.0839(5) 0.0502(9) 0.8805(5) 0.146(7) Uani 1 1 d . . . . .
H10C H 0.150444 0.090144 0.882037 0.175 Uiso 1 1 calc R U . . .
H10D H 0.046016 0.046634 0.837602 0.175 Uiso 1 1 calc R U . . .
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'
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'
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 Pd1 C49 103.34(18) . . ?
C1 Pd1 C50 138.5(2) . . ?
C49 Pd1 C50 38.9(2) . . ?
C1 Pd1 C51 169.4(2) . . ?
C49 Pd1 C51 66.9(2) . . ?
C50 Pd1 C51 34.5(3) . . ?
C1 Pd1 Cl1 93.63(12) . . ?
C49 Pd1 Cl1 163.03(14) . . ?
C50 Pd1 Cl1 124.95(18) . . ?
C51 Pd1 Cl1 96.16(17) . . ?
C1 N2 C3 111.1(4) . . ?
C1 N2 C58 124.7(4) . . ?
C3 N2 C58 124.2(3) . . ?
C1 N1 C2 111.8(4) . . ?
C1 N1 C4 125.0(4) . . ?
C2 N1 C4 123.0(3) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C10 120.6(4) . . ?
C4 C5 C10 120.8(4) . . ?
C66 C65 C70 117.5(4) . . ?
C66 C65 C64 122.7(4) . . ?
C70 C65 C64 119.8(4) . . ?
N1 C1 N2 103.5(4) . . ?
N1 C1 Pd1 127.4(3) . . ?
N2 C1 Pd1 128.9(3) . . ?
C63 C58 C59 121.1(4) . . ?
C63 C58 N2 118.9(4) . . ?
C59 C58 N2 120.0(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C65 C66 C67 121.8(5) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C65 C64 C71 110.7(4) . . ?
C65 C64 C59 111.5(4) . . ?
C71 C64 C59 111.6(3) . . ?
C65 C64 H64 107.6 . . ?
C71 C64 H64 107.6 . . ?
C59 C64 H64 107.6 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 C23 119.9(4) . . ?
C8 C7 C23 121.0(4) . . ?
C22 C17 C18 118.3(4) . . ?
C22 C17 C10 124.2(4) . . ?
C18 C17 C10 117.5(4) . . ?
C96 C91 C92 118.3(4) . . ?
C96 C91 C90 118.8(4) . . ?
C92 C91 C90 122.9(4) . . ?
C84 C77 C61 111.6(4) . . ?
C84 C77 C78 114.3(4) . . ?
C61 C77 C78 111.0(4) . . ?
C84 C77 H77 106.5 . . ?
C61 C77 H77 106.5 . . ?
C78 C77 H77 106.5 . . ?
C5 C10 C17 112.8(4) . . ?
C5 C10 C11 112.7(4) . . ?
C17 C10 C11 112.0(4) . . ?
C5 C10 H10 106.2 . . ?
C17 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C31 C30 C35 118.0(5) . . ?
C31 C30 C23 120.2(4) . . ?
C35 C30 C23 121.8(4) . . ?
C78 C79 C80 121.1(5) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C69 C70 C65 121.4(5) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C47 C48 C43 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C62 C63 C58 117.7(4) . . ?
C62 C63 C90 120.0(4) . . ?
C58 C63 C90 122.1(4) . . ?
C30 C23 C24 111.1(4) . . ?
C30 C23 C7 113.9(4) . . ?
C24 C23 C7 110.9(4) . . ?
C30 C23 H23 106.9 . . ?
C24 C23 H23 106.9 . . ?
C7 C23 H23 106.9 . . ?
C61 C62 C63 122.3(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C94 C93 C92 121.3(5) . . ?
C94 C93 H93 119.3 . . ?
C92 C93 H93 119.3 . . ?
C76 C71 C72 118.3(4) . . ?
C76 C71 C64 119.0(4) . . ?
C72 C71 C64 122.7(4) . . ?
C79 C78 C83 118.5(5) . . ?
C79 C78 C77 122.2(4) . . ?
C83 C78 C77 119.1(4) . . ?
C97 C90 C63 108.8(3) . . ?
C97 C90 C91 111.1(4) . . ?
C63 C90 C91 116.3(4) . . ?
C97 C90 H90 106.7 . . ?
C63 C90 H90 106.7 . . ?
C91 C90 H90 106.7 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C59 C60 C61 121.9(4) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C89 C84 C85 118.4(4) . . ?
C89 C84 C77 118.9(4) . . ?
C85 C84 C77 122.4(4) . . ?
C79 C80 C81 120.1(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C45 C46 C47 119.5(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C102 C97 C98 118.9(5) . . ?
C102 C97 C90 120.4(5) . . ?
C98 C97 C90 120.7(4) . . ?
C60 C61 C62 118.6(4) . . ?
C60 C61 C77 118.8(4) . . ?
C62 C61 C77 122.4(4) . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C9 C4 C5 121.0(4) . . ?
C9 C4 N1 120.1(4) . . ?
C5 C4 N1 118.9(4) . . ?
C71 C76 C75 120.4(5) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C93 C94 C95 119.0(5) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C91 C92 C93 119.7(4) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C17 C22 C21 120.7(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C43 C44 C45 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C12 C11 C16 118.2(5) . . ?
C12 C11 C10 123.5(5) . . ?
C16 C11 C10 118.2(4) . . ?
C8 C9 C4 118.1(4) . . ?
C8 C9 C36 123.0(4) . . ?
C4 C9 C36 118.8(4) . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C86 C85 C84 121.1(5) . . ?
C86 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
C34 C35 C30 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C42 C37 C38 119.0(5) . . ?
C42 C37 C36 122.5(4) . . ?
C38 C37 C36 118.4(4) . . ?
C60 C59 C58 118.1(4) . . ?
C60 C59 C64 120.5(4) . . ?
C58 C59 C64 121.4(4) . . ?
C44 C43 C48 118.1(4) . . ?
C44 C43 C36 123.7(4) . . ?
C48 C43 C36 118.2(4) . . ?
C99 C98 C97 119.7(6) . . ?
C99 C98 H98 120.1 . . ?
C97 C98 H98 120.1 . . ?
C95 C96 C91 121.6(4) . . ?
C95 C96 H96 119.2 . . ?
C91 C96 H96 119.2 . . ?
C82 C83 C78 120.7(5) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
C74 C73 C72 119.7(5) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C43 C36 C37 110.3(4) . . ?
C43 C36 C9 112.4(4) . . ?
C37 C36 C9 114.0(4) . . ?
C43 C36 H36 106.6 . . ?
C37 C36 H36 106.6 . . ?
C9 C36 H36 106.6 . . ?
C88 C87 C86 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C71 C72 C73 121.4(5) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C88 C89 C84 120.9(5) . . ?
C88 C89 H89 119.6 . . ?
C84 C89 H89 119.6 . . ?
C11 C16 C15 120.9(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C89 C88 C87 120.2(5) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C73 C74 C75 119.4(5) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C85 C86 C87 120.0(5) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C41 C42 C37 120.9(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C50 C49 Pd1 71.1(3) . . ?
C50 C49 H49A 116.5 . . ?
Pd1 C49 H49A 116.5 . . ?
C50 C49 H49B 116.5 . . ?
Pd1 C49 H49B 116.5 . . ?
H49A C49 H49B 113.5 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C94 C95 C96 120.1(5) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C97 C102 C101 120.6(6) . . ?
C97 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C55 C54 C53 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C82 C81 C80 119.2(5) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C68 C67 C66 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C25 C24 C29 118.7(6) . . ?
C25 C24 C23 120.2(6) . . ?
C29 C24 C23 120.9(5) . . ?
C68 C69 C70 120.5(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C83 C82 C81 120.4(5) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C74 C75 C76 120.8(5) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C69 C68 C67 119.3(5) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C100 C101 C102 120.1(6) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C57 C52 C53 118.5(5) . . ?
C57 C52 C51 114.9(6) . . ?
C53 C52 C51 126.6(6) . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C28 C29 C24 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C99 C100 C101 119.3(6) . . ?
C99 C100 H100 120.4 . . ?
C101 C100 H100 120.4 . . ?
C52 C53 C54 120.9(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C51 C50 C49 124.0(8) . . ?
C51 C50 Pd1 76.3(4) . . ?
C49 C50 Pd1 69.9(3) . . ?
C51 C50 H50 117.5 . . ?
C49 C50 H50 117.5 . . ?
Pd1 C50 H50 117.5 . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C100 C99 C98 121.3(6) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C50 C51 C52 131.6(9) . . ?
C50 C51 Pd1 69.3(4) . . ?
C52 C51 Pd1 121.2(4) . . ?
C50 C51 H51 109.5 . . ?
C52 C51 H51 109.5 . . ?
Pd1 C51 H51 109.5 . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C56 C57 C52 121.6(6) . . ?
C56 C57 H57 119.2 . . ?
C52 C57 H57 119.2 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
Cl2 C103 Cl3 111.6(4) . . ?
Cl2 C103 H10A 109.3 . . ?
Cl3 C103 H10A 109.3 . . ?
Cl2 C103 H10B 109.3 . . ?
Cl3 C103 H10B 109.3 . . ?
H10A C103 H10B 108.0 . . ?
Cl5 C104 Cl4 109.9(4) . . ?
Cl5 C104 H10C 109.7 . . ?
Cl4 C104 H10C 109.7 . . ?
Cl5 C104 H10D 109.7 . . ?
Cl4 C104 H10D 109.7 . . ?
H10C C104 H10D 108.2 . . ?
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 C1 2.045(4) . ?
Pd1 C49 2.117(5) . ?
Pd1 C50 2.133(6) . ?
Pd1 C51 2.215(6) . ?
Pd1 Cl1 2.3743(12) . ?
Cl4 C104 1.820(13) . ?
Cl2 C103 1.751(7) . ?
Cl3 C103 1.761(8) . ?
Cl5 C104 1.739(15) . ?
N2 C1 1.368(5) . ?
N2 C3 1.392(6) . ?
N2 C58 1.437(5) . ?
N1 C1 1.363(5) . ?
N1 C2 1.391(5) . ?
N1 C4 1.452(5) . ?
C2 C3 1.340(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C5 C6 1.393(6) . ?
C5 C4 1.409(6) . ?
C5 C10 1.533(6) . ?
C65 C66 1.387(7) . ?
C65 C70 1.389(7) . ?
C65 C64 1.524(6) . ?
C58 C63 1.412(6) . ?
C58 C59 1.421(6) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C66 C67 1.400(7) . ?
C66 H66 0.9500 . ?
C64 C71 1.537(6) . ?
C64 C59 1.539(6) . ?
C64 H64 1.0000 . ?
C7 C8 1.391(6) . ?
C7 C23 1.545(6) . ?
C17 C22 1.383(7) . ?
C17 C18 1.406(7) . ?
C17 C10 1.534(6) . ?
C91 C96 1.391(7) . ?
C91 C92 1.393(6) . ?
C91 C90 1.537(6) . ?
C77 C84 1.522(6) . ?
C77 C61 1.527(6) . ?
C77 C78 1.547(6) . ?
C77 H77 1.0000 . ?
C10 C11 1.540(6) . ?
C10 H10 1.0000 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9500 . ?
C30 C31 1.387(6) . ?
C30 C35 1.403(7) . ?
C30 C23 1.532(7) . ?
C79 C78 1.383(7) . ?
C79 C80 1.390(7) . ?
C79 H79 0.9500 . ?
C70 C69 1.386(7) . ?
C70 H70 0.9500 . ?
C48 C47 1.380(7) . ?
C48 C43 1.406(7) . ?
C48 H48 0.9500 . ?
C63 C62 1.394(6) . ?
C63 C90 1.532(6) . ?
C23 C24 1.540(7) . ?
C23 H23 1.0000 . ?
C62 C61 1.392(6) . ?
C62 H62 0.9500 . ?
C93 C94 1.380(7) . ?
C93 C92 1.398(7) . ?
C93 H93 0.9500 . ?
C71 C76 1.389(7) . ?
C71 C72 1.390(7) . ?
C78 C83 1.400(7) . ?
C90 C97 1.529(6) . ?
C90 H90 1.0000 . ?
C8 C9 1.389(6) . ?
C8 H8 0.9500 . ?
C60 C59 1.390(6) . ?
C60 C61 1.391(6) . ?
C60 H60 0.9500 . ?
C84 C89 1.393(7) . ?
C84 C85 1.397(7) . ?
C80 C81 1.392(8) . ?
C80 H80 0.9500 . ?
C46 C45 1.385(7) . ?
C46 C47 1.391(7) . ?
C46 H46 0.9500 . ?
C97 C102 1.383(7) . ?
C97 C98 1.398(7) . ?
C45 C44 1.403(7) . ?
C45 H45 0.9500 . ?
C4 C9 1.408(6) . ?
C76 C75 1.395(7) . ?
C76 H76 0.9500 . ?
C94 C95 1.382(7) . ?
C94 H94 0.9500 . ?
C92 H92 0.9500 . ?
C22 C21 1.396(7) . ?
C22 H22 0.9500 . ?
C44 C43 1.387(7) . ?
C44 H44 0.9500 . ?
C11 C12 1.387(7) . ?
C11 C16 1.394(7) . ?
C9 C36 1.536(6) . ?
C31 C32 1.404(7) . ?
C31 H31 0.9500 . ?
C85 C86 1.384(7) . ?
C85 H85 0.9500 . ?
C35 C34 1.382(7) . ?
C35 H35 0.9500 . ?
C37 C42 1.395(7) . ?
C37 C38 1.400(7) . ?
C37 C36 1.533(6) . ?
C43 C36 1.517(6) . ?
C98 C99 1.383(8) . ?
C98 H98 0.9500 . ?
C96 C95 1.385(7) . ?
C96 H96 0.9500 . ?
C83 C82 1.385(7) . ?
C83 H83 0.9500 . ?
C73 C74 1.381(8) . ?
C73 C72 1.399(7) . ?
C73 H73 0.9500 . ?
C36 H36 1.0000 . ?
C87 C88 1.395(7) . ?
C87 C86 1.395(7) . ?
C87 H87 0.9500 . ?
C72 H72 0.9500 . ?
C89 C88 1.387(7) . ?
C89 H89 0.9500 . ?
C16 C15 1.395(7) . ?
C16 H16 0.9500 . ?
C12 C13 1.401(8) . ?
C12 H12 0.9500 . ?
C88 H88 0.9500 . ?
C74 C75 1.385(8) . ?
C74 H74 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9500 . ?
C86 H86 0.9500 . ?
C42 C41 1.385(7) . ?
C42 H42 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.416(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C21 C20 1.383(8) . ?
C21 H21 0.9500 . ?
C95 H95 0.9500 . ?
C19 C20 1.388(8) . ?
C19 H19 0.9500 . ?
C102 C101 1.391(8) . ?
C102 H102 0.9500 . ?
C54 C55 1.365(8) . ?
C54 C53 1.392(8) . ?
C54 H54 0.9500 . ?
C38 C39 1.395(7) . ?
C38 H38 0.9500 . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C81 C82 1.389(8) . ?
C81 H81 0.9500 . ?
C67 C68 1.387(8) . ?
C67 H67 0.9500 . ?
C15 C14 1.379(8) . ?
C15 H15 0.9500 . ?
C24 C25 1.372(8) . ?
C24 C29 1.396(8) . ?
C69 C68 1.384(8) . ?
C69 H69 0.9500 . ?
C34 H34 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C55 C56 1.387(9) . ?
C55 H55 0.9500 . ?
C39 C40 1.396(9) . ?
C39 H39 0.9500 . ?
C82 H82 0.9500 . ?
C40 C41 1.387(8) . ?
C40 H40 0.9500 . ?
C75 H75 0.9500 . ?
C68 H68 0.9500 . ?
C20 H20 0.9500 . ?
C101 C100 1.381(10) . ?
C101 H101 0.9500 . ?
C52 C57 1.371(9) . ?
C52 C53 1.381(8) . ?
C52 C51 1.488(8) . ?
C41 H41 0.9500 . ?
C29 C28 1.390(8) . ?
C29 H29 0.9500 . ?
C100 C99 1.374(10) . ?
C100 H100 0.9500 . ?
C53 H53 0.9500 . ?
C50 C51 1.291(10) . ?
C50 H50 1.0000 . ?
C28 C27 1.369(11) . ?
C28 H28 0.9500 . ?
C99 H99 0.9500 . ?
C14 H14 0.9500 . ?
C27 C26 1.368(12) . ?
C27 H27 0.9500 . ?
C51 H51 1.0000 . ?
C25 C26 1.418(10) . ?
C25 H25 0.9500 . ?
C57 C56 1.367(9) . ?
C57 H57 0.9500 . ?
C56 H56 0.9500 . ?
C26 H26 0.9500 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
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
_platon_squeeze_void_content
1 0.000 0.000 0.500 217 70 ' '
