#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:30:44 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128574.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_4128574
loop_
_publ_author_name
'Lavendomme, Roy'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Metal and Organic Templates Together Control the Size of Covalent
 Macrocycles and Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12147
_journal_page_last               12158
_journal_paper_doi               10.1021/jacs.9b06182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C84 H64 N16 Pd4, 8(As F6), 4(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C92 H80 As8 F48 N20 O2 Pd4'
_chemical_formula_weight         3434.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 132.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.893(11)
_cell_length_b                   8.1609(16)
_cell_length_c                   38.856(8)
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.2707220821
_cell_measurement_theta_min      1.0084965013
_cell_volume                     12388(7)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31246
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.799
_diffrn_reflns_theta_max         20.799
_diffrn_reflns_theta_min         1.010
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.987469601804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     959
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0772
_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)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4456
_reflns_number_total             7104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06182_si_002.cif
_cod_data_source_block           rl2118
_cod_original_cell_volume        12388(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128574
_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   0.882
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.38903(2) 0.15987(12) 0.84635(3) 0.0916(4) Uani 1 1 d . . . . .
Pd2 Pd 0.31130(2) 0.08366(11) 0.46980(3) 0.0842(4) Uani 1 1 d . . . . .
N1 N 0.4294(3) 0.1721(11) 0.9169(3) 0.094(3) Uani 1 1 d . U . . .
N2 N 0.3659(3) 0.2356(12) 0.8656(3) 0.093(2) Uani 1 1 d . U . . .
N3 N 0.3402(2) 0.1914(11) 0.7819(3) 0.094(2) Uani 1 1 d . U . . .
N4 N 0.2773(2) 0.0678(11) 0.4794(3) 0.083(2) Uani 1 1 d . U . . .
N5 N 0.2702(2) 0.0229(11) 0.4082(3) 0.087(2) Uani 1 1 d . U . . .
N6 N 0.3297(3) 0.0687(11) 0.4374(3) 0.092(2) Uani 1 1 d . U . . .
C1 C 0.4205(3) 0.2266(15) 0.9390(4) 0.103(3) Uani 1 1 d . U . . .
H1 H 0.4370 0.2439 0.9717 0.124 Uiso 1 1 calc R U . . .
C2 C 0.3845(3) 0.2596(15) 0.9114(4) 0.100(3) Uani 1 1 d . U . . .
C3 C 0.3693(3) 0.3222(15) 0.9270(4) 0.103(3) Uani 1 1 d . U . . .
H3 H 0.3821 0.3417 0.9591 0.124 Uiso 1 1 calc R U . . .
C4 C 0.3350(4) 0.3543(17) 0.8938(5) 0.111(4) Uani 1 1 d . U . . .
H4 H 0.3240 0.3988 0.9034 0.133 Uiso 1 1 calc R U . . .
C5 C 0.3154(3) 0.3249(16) 0.8466(4) 0.105(3) Uani 1 1 d . U . . .
H5 H 0.2915 0.3448 0.8243 0.127 Uiso 1 1 calc R U . . .
C6 C 0.3327(4) 0.2646(15) 0.8336(4) 0.097(3) Uani 1 1 d . U . . .
C7 C 0.3187(3) 0.2414(15) 0.7860(4) 0.100(3) Uani 1 1 d . U . . .
H7 H 0.2953 0.2615 0.7595 0.120 Uiso 1 1 calc R U . . .
C8 C 0.3301(3) 0.1749(13) 0.7388(4) 0.088(3) Uani 1 1 d . U . . .
C9 C 0.2990(3) 0.1015(15) 0.7016(4) 0.097(3) Uani 1 1 d . U . . .
H9 H 0.2842 0.0623 0.7055 0.117 Uiso 1 1 calc R U . . .
C10 C 0.2899(3) 0.0860(14) 0.6587(4) 0.098(3) Uani 1 1 d . U . . .
H10 H 0.2686 0.0373 0.6333 0.118 Uiso 1 1 calc R U . . .
C11 C 0.3117(3) 0.1414(14) 0.6527(4) 0.091(3) Uani 1 1 d . U . . .
C12 C 0.3420(3) 0.2154(14) 0.6905(4) 0.090(3) Uani 1 1 d . U . . .
H12 H 0.3568 0.2547 0.6865 0.108 Uiso 1 1 calc R U . . .
C13 C 0.3519(3) 0.2353(14) 0.7325(4) 0.091(3) Uani 1 1 d . U . . .
H13 H 0.3728 0.2884 0.7572 0.109 Uiso 1 1 calc R U . . .
C14 C 0.3026(3) 0.1241(14) 0.6072(4) 0.087(3) Uani 1 1 d . U . . .
C15 C 0.3140(3) 0.2346(14) 0.5932(4) 0.087(3) Uani 1 1 d . U . . .
H15 H 0.3280 0.3244 0.6127 0.104 Uiso 1 1 calc R U . . .
C16 C 0.3052(3) 0.2145(13) 0.5511(4) 0.086(3) Uani 1 1 d . U . . .
H16 H 0.3132 0.2916 0.5419 0.103 Uiso 1 1 calc R U . . .
C17 C 0.2854(3) 0.0868(14) 0.5222(4) 0.086(3) Uani 1 1 d . U . . .
C18 C 0.2740(3) -0.0220(13) 0.5355(4) 0.089(3) Uani 1 1 d . U . . .
H18 H 0.2603 -0.1118 0.5156 0.107 Uiso 1 1 calc R U . . .
C19 C 0.2820(3) -0.0051(15) 0.5773(4) 0.099(3) Uani 1 1 d . U . . .
H19 H 0.2734 -0.0819 0.5856 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2483(3) 0.0161(14) 0.4436(4) 0.090(3) Uani 1 1 d . U . . .
H20 H 0.2310 -0.0074 0.4443 0.108 Uiso 1 1 calc R U . . .
C21 C 0.2418(3) -0.0071(13) 0.4002(4) 0.086(3) Uani 1 1 d . U . . .
C22 C 0.2118(3) -0.0569(16) 0.3563(4) 0.105(3) Uani 1 1 d . U . . .
H22 H 0.1914 -0.0778 0.3502 0.126 Uiso 1 1 calc R U . . .
C23 C 0.2129(3) -0.0753(16) 0.3211(4) 0.107(3) Uani 1 1 d . U . . .
H23 H 0.1933 -0.1127 0.2910 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2426(3) -0.0386(15) 0.3307(4) 0.105(3) Uani 1 1 d . U . . .
H24 H 0.2428 -0.0434 0.3066 0.126 Uiso 1 1 calc R U . . .
C25 C 0.2721(3) 0.0055(14) 0.3756(4) 0.093(3) Uani 1 1 d . U . . .
C26 C 0.3062(3) 0.0329(14) 0.3940(4) 0.093(3) Uani 1 1 d . U . . .
H26 H 0.3112 0.0246 0.3747 0.111 Uiso 1 1 calc R U . . .
C27 C 0.3641(3) 0.0898(14) 0.4578(4) 0.088(3) Uani 1 1 d . U . . .
C28 C 0.3713(3) 0.1791(14) 0.4345(4) 0.099(3) Uani 1 1 d . U . . .
H28 H 0.3534 0.2322 0.4058 0.119 Uiso 1 1 calc R U . . .
C29 C 0.4048(3) 0.1891(15) 0.4538(4) 0.100(3) Uani 1 1 d . U . . .
H29 H 0.4099 0.2494 0.4382 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4308(3) 0.1125(14) 0.4953(4) 0.095(3) Uani 1 1 d . U . . .
C31 C 0.4230(3) 0.0280(15) 0.5188(4) 0.098(3) Uani 1 1 d . U . . .
H31 H 0.4410 -0.0204 0.5483 0.117 Uiso 1 1 calc R U . . .
C32 C 0.3896(3) 0.0150(14) 0.4993(4) 0.092(3) Uani 1 1 d . U . . .
H32 H 0.3844 -0.0459 0.5147 0.111 Uiso 1 1 calc R U . . .
C33 C 0.4673(3) 0.1254(15) 0.5172(4) 0.096(3) Uani 1 1 d . U . . .
C34 C 0.4779(3) 0.2594(15) 0.5080(4) 0.099(3) Uani 1 1 d . U . . .
H34 H 0.4616 0.3406 0.4868 0.119 Uiso 1 1 calc R U . . .
C35 C 0.5120(3) 0.2777(15) 0.5293(4) 0.099(3) Uani 1 1 d . U . . .
H35 H 0.5192 0.3721 0.5237 0.119 Uiso 1 1 calc R U . . .
C36 C 0.5351(3) 0.1550(15) 0.5590(4) 0.093(3) Uani 1 1 d . U . . .
C37 C 0.5246(3) 0.0179(15) 0.5677(4) 0.099(3) Uani 1 1 d . U . . .
H37 H 0.5406 -0.0652 0.5882 0.118 Uiso 1 1 calc R U . . .
C38 C 0.4907(3) 0.0024(15) 0.5465(4) 0.097(3) Uani 1 1 d . U . . .
H38 H 0.4834 -0.0925 0.5520 0.116 Uiso 1 1 calc R U . . .
As1 As 0.41077(6) 0.6103(2) 0.84987(8) 0.1286(8) Uani 0.811(3) 1 d . . P . .
F1 F 0.4019(3) 0.7863(12) 0.8621(4) 0.134(3) Uani 0.811(3) 1 d . . P . .
F2 F 0.4222(3) 0.4281(13) 0.8406(5) 0.166(4) Uani 0.811(3) 1 d . . P . .
F3 F 0.4229(3) 0.5334(12) 0.8984(4) 0.159(4) Uani 0.811(3) 1 d . . P . .
F4 F 0.3727(4) 0.5328(17) 0.8204(6) 0.206(6) Uani 0.811(3) 1 d . . P . .
F5 F 0.4487(4) 0.6850(16) 0.8742(7) 0.227(8) Uani 0.811(3) 1 d . . P . .
F6 F 0.3960(6) 0.6856(16) 0.7986(6) 0.264(10) Uani 0.811(3) 1 d . . P . .
As2 As 0.31530(4) 0.58998(17) 0.47786(5) 0.1031(5) Uani 1 1 d . . . . .
F7 F 0.28927(19) 0.4288(8) 0.4637(3) 0.117(2) Uani 1 1 d . . . . .
F8 F 0.3422(2) 0.5307(9) 0.5346(3) 0.128(2) Uani 1 1 d . . . . .
F9 F 0.2933(2) 0.7111(8) 0.4859(3) 0.118(2) Uani 1 1 d . . . . .
F10 F 0.3362(2) 0.4648(10) 0.4683(3) 0.136(3) Uani 1 1 d . . . . .
F11 F 0.2865(2) 0.6474(10) 0.4201(3) 0.131(3) Uani 1 1 d . . . . .
F12 F 0.3405(2) 0.7458(10) 0.4894(4) 0.160(4) Uani 1 1 d . . . . .
As3 As 0.53640(6) 0.8577(5) 0.84810(7) 0.1522(12) Uani 0.793(3) 1 d . . P . .
F13 F 0.4958(3) 0.8481(17) 0.7943(4) 0.159(4) Uani 0.793(3) 1 d . . P . .
F14 F 0.5215(3) 0.8170(17) 0.8736(4) 0.164(4) Uani 0.793(3) 1 d . . P . .
F15 F 0.5483(3) 0.910(3) 0.8183(4) 0.237(8) Uani 0.793(3) 1 d . . P . .
F16 F 0.5759(3) 0.885(2) 0.8990(4) 0.190(6) Uani 0.793(3) 1 d . . P . .
F17 F 0.5259(4) 1.059(3) 0.8452(6) 0.227(7) Uani 0.793(3) 1 d . . P . .
F18 F 0.5431(4) 0.673(3) 0.8448(5) 0.238(8) Uani 0.793(3) 1 d . . P . .
As4 As 0.29243(6) -0.2310(2) 0.78679(6) 0.1230(7) Uani 0.863(2) 1 d D . P . .
F19 F 0.3070(4) -0.4042(17) 0.7848(6) 0.136(6) Uani 0.423(3) 1 d D U P A 1
F20 F 0.2939(4) -0.3023(16) 0.8288(4) 0.105(5) Uani 0.423(3) 1 d D U P A 1
F21 F 0.2762(5) -0.0493(16) 0.7888(6) 0.172(7) Uani 0.423(3) 1 d D U P A 1
F22 F 0.2881(5) -0.1537(19) 0.7433(5) 0.142(6) Uani 0.423(3) 1 d D U P A 1
F23 F 0.2510(3) -0.301(2) 0.7468(5) 0.156(5) Uani 0.423(3) 1 d D U P A 1
F24 F 0.3307(3) -0.149(2) 0.8258(5) 0.186(9) Uani 0.423(3) 1 d D U P A 1
F19' F 0.2896(6) -0.4250(17) 0.7672(6) 0.134(6) Uani 0.441(3) 1 d D U P A 2
F20' F 0.3278(5) -0.316(3) 0.8388(5) 0.204(9) Uani 0.441(3) 1 d D U P A 2
F21' F 0.3094(6) -0.0521(17) 0.8151(6) 0.137(6) Uani 0.441(3) 1 d D U P A 2
F22' F 0.2642(4) -0.161(2) 0.7327(4) 0.137(6) Uani 0.441(3) 1 d D U P A 2
F23' F 0.2691(6) -0.263(3) 0.7995(8) 0.162(6) Uani 0.441(3) 1 d D U P A 2
F24' F 0.3213(5) -0.200(2) 0.7803(7) 0.175(7) Uani 0.441(3) 1 d D U P A 2
As5 As 0.43845(10) 0.3691(5) 0.73309(13) 0.1421(14) Uani 0.532(3) 1 d . . P . .
F25 F 0.4246(5) 0.341(2) 0.7608(6) 0.163(6) Uani 0.532(3) 1 d . . P . .
F26 F 0.4321(6) 0.173(3) 0.7183(7) 0.180(8) Uani 0.532(3) 1 d . . P . .
F27 F 0.4566(5) 0.376(3) 0.7087(7) 0.181(8) Uani 0.532(3) 1 d . . P . .
F28 F 0.4013(5) 0.389(3) 0.6832(6) 0.187(8) Uani 0.532(3) 1 d . . P . .
F29 F 0.4434(8) 0.546(3) 0.7458(11) 0.243(12) Uani 0.532(3) 1 d . . P . .
F30 F 0.4773(5) 0.322(3) 0.7815(7) 0.212(11) Uani 0.532(3) 1 d . . P . .
O1W O 0.5000 1.0884(15) 0.7500 0.106(3) Uani 1 2 d S T P . .
O2W O 0.5000 0.6385(12) 0.7500 0.081(3) Uani 1 2 d S T P . .
N1S N 0.4128(3) 0.0755(13) 0.8257(3) 0.100(3) Uani 1 1 d . U . . .
C1S C 0.4248(4) 0.0206(19) 0.8133(5) 0.119(4) Uani 1 1 d . U . . .
C2S C 0.4415(5) -0.050(3) 0.7986(7) 0.190(8) Uani 1 1 d . U . . .
H2S1 H 0.4622 0.0127 0.8122 0.284 Uiso 1 1 calc R U . . .
H2S2 H 0.4258 -0.0460 0.7645 0.284 Uiso 1 1 calc R U . . .
H2S3 H 0.4476 -0.1641 0.8090 0.284 Uiso 1 1 calc R U . . .
N2S N 0.3551(3) 0.1598(12) 0.5335(3) 0.093(3) Uani 1 1 d . U . . .
C3S C 0.3781(4) 0.2166(18) 0.5647(5) 0.111(4) Uani 1 1 d . U . . .
C4S C 0.4073(4) 0.308(2) 0.6039(6) 0.188(8) Uani 1 1 d . U . . .
H4S1 H 0.4057 0.4214 0.5945 0.282 Uiso 1 1 calc R U . . .
H4S2 H 0.4283 0.2580 0.6144 0.282 Uiso 1 1 calc R U . . .
H4S3 H 0.4076 0.3058 0.6293 0.282 Uiso 1 1 calc R U . . .
N3S N 0.5480(4) 0.5924(16) 0.9652(4) 0.143(4) Uani 1 1 d . U . . .
C5S C 0.5287(5) 0.524(2) 0.9296(6) 0.145(5) Uani 1 1 d . U . . .
C6S C 0.5041(5) 0.432(2) 0.8866(6) 0.170(7) Uani 1 1 d . U . . .
H6S1 H 0.5090 0.3146 0.8930 0.256 Uiso 1 1 calc R U . . .
H6S2 H 0.5060 0.4655 0.8641 0.256 Uiso 1 1 calc R U . . .
H6S3 H 0.4809 0.4542 0.8736 0.256 Uiso 1 1 calc R U . . .
C8S C 0.3691(5) 0.821(2) 0.6138(7) 0.177(7) Uani 1 1 d . U . . .
H8S1 H 0.3668 0.7944 0.5873 0.266 Uiso 1 1 calc R U . . .
H8S2 H 0.3930 0.8092 0.6428 0.266 Uiso 1 1 calc R U . . .
H8S3 H 0.3616 0.9344 0.6109 0.266 Uiso 1 1 calc R U . . .
C7S C 0.3493(5) 0.718(2) 0.6144(7) 0.157(6) Uani 1 1 d . U . . .
N4S N 0.3270(4) 0.6357(16) 0.6050(6) 0.161(5) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0617 0.9685 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.1095 1.9130 '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
N2 Pd1 N1S 178.7(4) . .
N2 Pd1 N1 79.9(4) . .
N1S Pd1 N1 100.5(4) . .
N2 Pd1 N3 80.1(4) . .
N1S Pd1 N3 99.5(4) . .
N1 Pd1 N3 159.6(4) . .
N5 Pd2 N2S 176.6(4) . .
N5 Pd2 N6 79.9(4) . .
N2S Pd2 N6 98.2(4) . .
N5 Pd2 N4 79.5(3) . .
N2S Pd2 N4 102.3(3) . .
N6 Pd2 N4 159.4(4) . .
C1 N1 C36 119.8(10) . 2_656
C1 N1 Pd1 112.7(9) . .
C36 N1 Pd1 126.5(6) 2_656 .
C6 N2 C2 123.0(9) . .
C6 N2 Pd1 118.9(7) . .
C2 N2 Pd1 118.1(8) . .
C7 N3 C8 121.4(10) . .
C7 N3 Pd1 111.5(7) . .
C8 N3 Pd1 126.9(8) . .
C20 N4 C17 120.5(9) . .
C20 N4 Pd2 112.5(7) . .
C17 N4 Pd2 126.4(7) . .
C21 N5 C25 123.3(10) . .
C21 N5 Pd2 119.1(7) . .
C25 N5 Pd2 117.6(8) . .
C26 N6 C27 120.0(9) . .
C26 N6 Pd2 112.5(8) . .
C27 N6 Pd2 127.5(7) . .
N1 C1 C2 117.0(11) . .
N1 C1 H1 121.5 . .
C2 C1 H1 121.5 . .
N2 C2 C3 120.4(12) . .
N2 C2 C1 112.2(10) . .
C3 C2 C1 127.2(11) . .
C4 C3 C2 116.7(11) . .
C4 C3 H3 121.6 . .
C2 C3 H3 121.7 . .
C3 C4 C5 123.0(11) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C4 C5 C6 116.9(12) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
N2 C6 C5 119.9(11) . .
N2 C6 C7 112.8(10) . .
C5 C6 C7 127.0(13) . .
N3 C7 C6 116.7(12) . .
N3 C7 H7 121.7 . .
C6 C7 H7 121.7 . .
N3 C8 C9 121.3(10) . .
N3 C8 C13 118.8(11) . .
C9 C8 C13 119.9(10) . .
C10 C9 C8 119.6(10) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.7(11) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 117.4(9) . .
C12 C11 C14 121.0(9) . .
C10 C11 C14 121.6(10) . .
C13 C12 C11 124.3(10) . .
C13 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
C12 C13 C8 118.0(11) . .
C12 C13 H13 121.0 . .
C8 C13 H13 121.0 . .
C15 C14 C19 117.7(9) . .
C15 C14 C11 121.8(10) . .
C19 C14 C11 120.5(9) . .
C16 C15 C14 120.3(10) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 121.6(10) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C18 C17 C16 118.9(9) . .
C18 C17 N4 120.9(10) . .
C16 C17 N4 120.1(9) . .
C17 C18 C19 121.2(11) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 120.3(10) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
N4 C20 C21 118.1(10) . .
N4 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
N5 C21 C22 120.6(9) . .
N5 C21 C20 110.5(10) . .
C22 C21 C20 128.9(11) . .
C21 C22 C23 117.4(11) . .
C21 C22 H22 121.3 . .
C23 C22 H22 121.3 . .
C24 C23 C22 119.7(12) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 120.4(11) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
N5 C25 C24 118.4(11) . .
N5 C25 C26 112.3(10) . .
C24 C25 C26 129.3(10) . .
N6 C26 C25 117.6(9) . .
N6 C26 H26 121.2 . .
C25 C26 H26 121.2 . .
C32 C27 C28 120.9(11) . .
C32 C27 N6 118.7(9) . .
C28 C27 N6 120.3(10) . .
C29 C28 C27 119.1(11) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C30 C29 C28 120.7(10) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 119.1(11) . .
C29 C30 C33 121.4(10) . .
C31 C30 C33 119.4(11) . .
C32 C31 C30 120.4(11) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C27 C32 C31 119.7(10) . .
C27 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C34 C33 C38 119.3(12) . .
C34 C33 C30 120.0(11) . .
C38 C33 C30 120.7(11) . .
C33 C34 C35 121.2(12) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 118.5(11) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C35 C36 C37 120.7(12) . .
C35 C36 N1 120.3(11) . 2_656
C37 C36 N1 118.9(11) . 2_656
C38 C37 C36 120.0(12) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.2(12) . .
C37 C38 H38 119.9 . .
C33 C38 H38 119.9 . .
F4 As1 F5 173.1(9) . .
F4 As1 F3 90.0(7) . .
F5 As1 F3 95.8(9) . .
F4 As1 F1 94.8(6) . .
F5 As1 F1 89.2(5) . .
F3 As1 F1 88.2(5) . .
F4 As1 F6 86.7(10) . .
F5 As1 F6 87.6(10) . .
F3 As1 F6 176.6(10) . .
F1 As1 F6 91.6(6) . .
F4 As1 F2 87.6(7) . .
F5 As1 F2 88.7(6) . .
F3 As1 F2 89.4(5) . .
F1 As1 F2 176.6(7) . .
F6 As1 F2 90.9(7) . .
F12 As2 F8 92.8(4) . .
F12 As2 F7 177.2(4) . .
F8 As2 F7 89.2(4) . .
F12 As2 F9 91.6(4) . .
F8 As2 F9 90.2(4) . .
F7 As2 F9 90.2(3) . .
F12 As2 F10 89.9(4) . .
F8 As2 F10 90.8(4) . .
F7 As2 F10 88.2(4) . .
F9 As2 F10 178.1(4) . .
F12 As2 F11 89.3(5) . .
F8 As2 F11 177.3(4) . .
F7 As2 F11 88.7(4) . .
F9 As2 F11 88.2(4) . .
F10 As2 F11 90.8(4) . .
F18 As3 F16 93.0(8) . .
F18 As3 F14 94.7(9) . .
F16 As3 F14 92.1(5) . .
F18 As3 F15 88.6(10) . .
F16 As3 F15 91.9(6) . .
F14 As3 F15 174.7(7) . .
F18 As3 F17 173.8(8) . .
F16 As3 F17 92.4(8) . .
F14 As3 F17 88.1(7) . .
F15 As3 F17 88.3(9) . .
F18 As3 F13 91.3(7) . .
F16 As3 F13 174.7(8) . .
F14 As3 F13 90.6(5) . .
F15 As3 F13 85.2(6) . .
F17 As3 F13 83.1(7) . .
F19 As4 F24 93.9(7) . .
F23' As4 F22' 102.6(10) . .
F19 As4 F22 91.4(6) . .
F24 As4 F22 91.2(6) . .
F23' As4 F21' 96.9(10) . .
F22' As4 F21' 99.1(9) . .
F19 As4 F20 91.9(6) . .
F24 As4 F20 91.3(6) . .
F22 As4 F20 175.7(8) . .
F23' As4 F19' 97.5(11) . .
F22' As4 F19' 91.3(9) . .
F21' As4 F19' 160.0(11) . .
F19 As4 F23 91.5(6) . .
F24 As4 F23 174.6(8) . .
F22 As4 F23 89.4(6) . .
F20 As4 F23 87.7(6) . .
F23' As4 F20' 91.6(11) . .
F22' As4 F20' 164.8(11) . .
F21' As4 F20' 84.4(9) . .
F19' As4 F20' 81.4(9) . .
F23' As4 F24' 173.2(11) . .
F22' As4 F24' 84.0(9) . .
F21' As4 F24' 80.2(9) . .
F19' As4 F24' 83.9(10) . .
F20' As4 F24' 82.1(11) . .
F19 As4 F21 178.8(8) . .
F24 As4 F21 87.1(6) . .
F22 As4 F21 89.3(6) . .
F20 As4 F21 87.4(5) . .
F23 As4 F21 87.5(6) . .
F29 As5 F28 96.0(15) . .
F29 As5 F30 92.5(15) . .
F28 As5 F30 170.8(13) . .
F29 As5 F26 178.9(14) . .
F28 As5 F26 83.1(12) . .
F30 As5 F26 88.5(13) . .
F29 As5 F25 88.6(11) . .
F28 As5 F25 94.6(9) . .
F30 As5 F25 89.1(9) . .
F26 As5 F25 90.8(9) . .
F29 As5 F27 96.3(11) . .
F28 As5 F27 90.9(9) . .
F30 As5 F27 84.7(10) . .
F26 As5 F27 84.4(9) . .
F25 As5 F27 172.2(10) . .
C1S N1S Pd1 175.9(12) . .
N1S C1S C2S 178.2(18) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C3S N2S Pd2 171.3(12) . .
N2S C3S C4S 174.3(19) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 176.6(18) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N4S C7S C8S 166(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 1.917(8) .
Pd1 N1S 2.013(10) .
Pd1 N1 2.046(10) .
Pd1 N3 2.072(10) .
Pd2 N5 1.920(9) .
Pd2 N2S 2.038(11) .
Pd2 N6 2.047(8) .
Pd2 N4 2.071(8) .
N1 C1 1.302(13) .
N1 C36 1.435(15) 2_656
N2 C6 1.318(14) .
N2 C2 1.346(14) .
N3 C7 1.315(13) .
N3 C8 1.380(13) .
N4 C20 1.262(13) .
N4 C17 1.422(12) .
N5 C21 1.338(13) .
N5 C25 1.342(12) .
N6 C26 1.285(13) .
N6 C27 1.424(14) .
C1 C2 1.448(17) .
C1 H1 0.9500 .
C2 C3 1.392(15) .
C3 C4 1.367(16) .
C3 H3 0.9500 .
C4 C5 1.391(16) .
C4 H4 0.9500 .
C5 C6 1.399(15) .
C5 H5 0.9500 .
C6 C7 1.467(15) .
C7 H7 0.9500 .
C8 C9 1.394(15) .
C8 C13 1.414(14) .
C9 C10 1.394(14) .
C9 H9 0.9500 .
C10 C11 1.395(14) .
C10 H10 0.9500 .
C11 C12 1.385(15) .
C11 C14 1.492(14) .
C12 C13 1.348(14) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.387(14) .
C14 C19 1.394(15) .
C15 C16 1.375(13) .
C15 H15 0.9500 .
C16 C17 1.363(15) .
C16 H16 0.9500 .
C17 C18 1.353(14) .
C18 C19 1.383(14) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.488(14) .
C20 H20 0.9500 .
C21 C22 1.395(15) .
C22 C23 1.416(15) .
C22 H22 0.9500 .
C23 C24 1.376(16) .
C23 H23 0.9500 .
C24 C25 1.391(15) .
C24 H24 0.9500 .
C25 C26 1.443(15) .
C26 H26 0.9500 .
C27 C32 1.362(15) .
C27 C28 1.401(14) .
C28 C29 1.385(16) .
C28 H28 0.9500 .
C29 C30 1.375(15) .
C29 H29 0.9500 .
C30 C31 1.408(14) .
C30 C33 1.499(16) .
C31 C32 1.381(15) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.381(16) .
C33 C38 1.392(16) .
C34 C35 1.397(16) .
C34 H34 0.9500 .
C35 C36 1.387(16) .
C35 H35 0.9500 .
C36 C37 1.390(16) .
C36 N1 1.435(15) 2_656
C37 C38 1.383(15) .
C37 H37 0.9500 .
C38 H38 0.9500 .
As1 F4 1.628(14) .
As1 F5 1.654(12) .
As1 F3 1.654(9) .
As1 F1 1.677(10) .
As1 F6 1.693(15) .
As1 F2 1.731(10) .
As2 F12 1.670(8) .
As2 F8 1.701(7) .
As2 F7 1.705(7) .
As2 F9 1.710(6) .
As2 F10 1.718(7) .
As2 F11 1.724(7) .
As3 F18 1.57(2) .
As3 F16 1.658(12) .
As3 F14 1.663(10) .
As3 F15 1.702(10) .
As3 F17 1.71(2) .
As3 F13 1.714(11) .
As4 F23' 1.630(12) .
As4 F19 1.637(11) .
As4 F24 1.645(12) .
As4 F22' 1.656(12) .
As4 F22 1.670(10) .
As4 F21' 1.678(12) .
As4 F20 1.685(10) .
As4 F19' 1.719(11) .
As4 F23 1.719(11) .
As4 F20' 1.721(13) .
As4 F24' 1.725(13) .
As4 F21 1.739(11) .
As5 F29 1.49(3) .
As5 F28 1.585(18) .
As5 F30 1.64(2) .
As5 F26 1.66(2) .
As5 F25 1.680(14) .
As5 F27 1.746(15) .
N1S C1S 1.118(13) .
C1S C2S 1.456(19) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.082(14) .
C3S C4S 1.44(2) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.167(18) .
C5S C6S 1.45(2) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C8S C7S 1.35(2) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
C7S N4S 1.179(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C36 N1 C1 C2 172.8(10) 2_656 .
Pd1 N1 C1 C2 3.4(14) . .
C6 N2 C2 C3 -2.0(18) . .
Pd1 N2 C2 C3 176.8(9) . .
C6 N2 C2 C1 -177.1(11) . .
Pd1 N2 C2 C1 1.7(13) . .
N1 C1 C2 N2 -3.4(16) . .
N1 C1 C2 C3 -178.1(12) . .
N2 C2 C3 C4 1.1(18) . .
C1 C2 C3 C4 175.3(12) . .
C2 C3 C4 C5 1(2) . .
C3 C4 C5 C6 -2(2) . .
C2 N2 C6 C5 0.8(18) . .
Pd1 N2 C6 C5 -178.0(9) . .
C2 N2 C6 C7 175.5(10) . .
Pd1 N2 C6 C7 -3.2(14) . .
C4 C5 C6 N2 1.2(18) . .
C4 C5 C6 C7 -172.7(12) . .
C8 N3 C7 C6 -176.2(10) . .
Pd1 N3 C7 C6 0.0(13) . .
N2 C6 C7 N3 2.0(15) . .
C5 C6 C7 N3 176.3(12) . .
C7 N3 C8 C9 -44.3(16) . .
Pd1 N3 C8 C9 140.3(10) . .
C7 N3 C8 C13 135.2(12) . .
Pd1 N3 C8 C13 -40.3(14) . .
N3 C8 C9 C10 -179.6(10) . .
C13 C8 C9 C10 1.0(17) . .
C8 C9 C10 C11 0.8(18) . .
C9 C10 C11 C12 -1.6(17) . .
C9 C10 C11 C14 179.2(11) . .
C10 C11 C12 C13 0.8(18) . .
C14 C11 C12 C13 180.0(11) . .
C11 C12 C13 C8 0.9(18) . .
N3 C8 C13 C12 178.7(10) . .
C9 C8 C13 C12 -1.8(17) . .
C12 C11 C14 C15 -28.8(17) . .
C10 C11 C14 C15 150.3(12) . .
C12 C11 C14 C19 151.4(12) . .
C10 C11 C14 C19 -29.5(17) . .
C19 C14 C15 C16 -0.3(17) . .
C11 C14 C15 C16 179.8(10) . .
C14 C15 C16 C17 -0.3(17) . .
C15 C16 C17 C18 0.3(17) . .
C15 C16 C17 N4 -178.7(10) . .
C20 N4 C17 C18 37.7(16) . .
Pd2 N4 C17 C18 -132.4(9) . .
C20 N4 C17 C16 -143.4(11) . .
Pd2 N4 C17 C16 46.5(14) . .
C16 C17 C18 C19 0.4(17) . .
N4 C17 C18 C19 179.4(10) . .
C17 C18 C19 C14 -1.1(18) . .
C15 C14 C19 C18 1.0(17) . .
C11 C14 C19 C18 -179.1(11) . .
C17 N4 C20 C21 -177.8(9) . .
Pd2 N4 C20 C21 -6.4(13) . .
C25 N5 C21 C22 -0.9(16) . .
Pd2 N5 C21 C22 -177.8(9) . .
C25 N5 C21 C20 177.5(10) . .
Pd2 N5 C21 C20 0.6(12) . .
N4 C20 C21 N5 4.1(14) . .
N4 C20 C21 C22 -177.6(12) . .
N5 C21 C22 C23 0.5(17) . .
C20 C21 C22 C23 -177.6(11) . .
C21 C22 C23 C24 -2.2(18) . .
C22 C23 C24 C25 4.4(19) . .
C21 N5 C25 C24 3.0(16) . .
Pd2 N5 C25 C24 180.0(9) . .
C21 N5 C25 C26 -175.4(10) . .
Pd2 N5 C25 C26 1.5(12) . .
C23 C24 C25 N5 -4.8(18) . .
C23 C24 C25 C26 173.3(12) . .
C27 N6 C26 C25 177.2(10) . .
Pd2 N6 C26 C25 -1.5(13) . .
N5 C25 C26 N6 0.1(15) . .
C24 C25 C26 N6 -178.1(12) . .
C26 N6 C27 C32 -133.2(11) . .
Pd2 N6 C27 C32 45.3(14) . .
C26 N6 C27 C28 43.6(15) . .
Pd2 N6 C27 C28 -137.9(9) . .
C32 C27 C28 C29 0.8(17) . .
N6 C27 C28 C29 -176.0(10) . .
C27 C28 C29 C30 0.0(18) . .
C28 C29 C30 C31 -2.1(18) . .
C28 C29 C30 C33 -178.5(11) . .
C29 C30 C31 C32 3.3(17) . .
C33 C30 C31 C32 179.8(10) . .
C28 C27 C32 C31 0.5(17) . .
N6 C27 C32 C31 177.3(10) . .
C30 C31 C32 C27 -2.5(17) . .
C29 C30 C33 C34 25.9(16) . .
C31 C30 C33 C34 -150.5(11) . .
C29 C30 C33 C38 -153.3(11) . .
C31 C30 C33 C38 30.3(16) . .
C38 C33 C34 C35 -3.2(17) . .
C30 C33 C34 C35 177.6(10) . .
C33 C34 C35 C36 2.2(17) . .
C34 C35 C36 C37 -0.7(16) . .
C34 C35 C36 N1 -177.4(10) . 2_656
C35 C36 C37 C38 0.3(16) . .
N1 C36 C37 C38 177.0(9) 2_656 .
C36 C37 C38 C33 -1.3(16) . .
C34 C33 C38 C37 2.7(16) . .
C30 C33 C38 C37 -178.1(10) . .
