#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103376.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_7103376
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 Modular construction of a series of heteronuclear metallamacrocycles.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4558
_journal_page_last               4560
_journal_paper_doi               10.1039/b809643k
_journal_year                    2008
_chemical_formula_moiety         'C78 H64 Br2 Cu2 N4 P4 Pd2 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H68 Br2 Cl4 Cu2 N4 P4 Pd2 S4'
_chemical_formula_weight         1979.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2955(4)
_cell_length_b                   9.4183(2)
_cell_length_c                   26.7138(7)
_cell_measurement_reflns_used    6902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.52
_cell_volume                     3985.00(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57135
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0496
_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)+(0.0867P)²+5.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                6462
_reflns_number_total             9202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809643k.txt
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7103376
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
C1 C 0.4329(3) 0.0017(5) 0.38194(18) 0.0273(10) Uani 1 1 d . . .
C2 C 0.4999(3) 0.0432(5) 0.5806(2) 0.0293(10) Uani 1 1 d . . .
C3 C 0.4156(3) -0.0210(6) 0.56688(19) 0.0302(11) Uani 1 1 d . . .
C4 C 0.3739(3) -0.1281(6) 0.5872(2) 0.0378(12) Uani 1 1 d . . .
H4 H 0.3991 -0.1725 0.6181 0.045 Uiso 1 1 calc R . .
C5 C 0.2946(4) -0.1657(7) 0.5601(2) 0.0429(14) Uani 1 1 d . . .
H5 H 0.2657 -0.2371 0.5729 0.052 Uiso 1 1 calc R . .
C6 C 0.2559(4) -0.0996(7) 0.5136(2) 0.0433(14) Uani 1 1 d . . .
H6 H 0.2027 -0.1301 0.4960 0.052 Uiso 1 1 calc R . .
C7 C 0.3706(3) 0.0411(6) 0.52088(19) 0.0317(11) Uani 1 1 d . . .
C8 C 0.4220(3) 0.1487(5) 0.50536(19) 0.0299(11) Uani 1 1 d . . .
C9 C 0.5004(3) 0.1526(5) 0.54085(19) 0.0294(11) Uani 1 1 d . . .
C10 C 0.5588(3) 0.2518(5) 0.5308(2) 0.0328(11) Uani 1 1 d . . .
H10 H 0.6122 0.2615 0.5524 0.039 Uiso 1 1 calc R . .
C11 C 0.5326(4) 0.3349(6) 0.4870(2) 0.0380(12) Uani 1 1 d . . .
H11 H 0.5694 0.4030 0.4795 0.046 Uiso 1 1 calc R . .
C12 C 0.4538(4) 0.3196(6) 0.4540(2) 0.0387(13) Uani 1 1 d . . .
H12 H 0.4397 0.3768 0.4249 0.046 Uiso 1 1 calc R . .
C13 C 0.1622(4) 0.3353(6) 0.2282(3) 0.0446(14) Uani 1 1 d . . .
H13A H 0.1538 0.3830 0.2588 0.054 Uiso 1 1 calc R . .
H13B H 0.1582 0.4065 0.2015 0.054 Uiso 1 1 calc R . .
C14 C 0.0911(3) 0.2285(7) 0.2107(2) 0.0432(14) Uani 1 1 d . . .
H14A H 0.1045 0.1686 0.1841 0.052 Uiso 1 1 calc R . .
H14B H 0.0395 0.2795 0.1956 0.052 Uiso 1 1 calc R . .
C15 C 0.0756(3) 0.1338(6) 0.2543(2) 0.0405(13) Uani 1 1 d . . .
H15A H 0.0214 0.0871 0.2428 0.049 Uiso 1 1 calc R . .
H15B H 0.0728 0.1932 0.2835 0.049 Uiso 1 1 calc R . .
C16 C 0.3337(3) 0.4145(6) 0.2640(2) 0.0359(12) Uani 1 1 d . . .
C17 C 0.3869(4) 0.4766(7) 0.2363(2) 0.0445(14) Uani 1 1 d . . .
H17 H 0.3923 0.4372 0.2053 0.053 Uiso 1 1 calc R . .
C18 C 0.4317(4) 0.5976(8) 0.2554(3) 0.0572(18) Uani 1 1 d . . .
H18 H 0.4672 0.6391 0.2370 0.069 Uiso 1 1 calc R . .
C19 C 0.4249(4) 0.6576(7) 0.3011(3) 0.0517(16) Uani 1 1 d . . .
H19 H 0.4544 0.7403 0.3129 0.062 Uiso 1 1 calc R . .
C20 C 0.3749(4) 0.5954(7) 0.3288(2) 0.0471(15) Uani 1 1 d . . .
H20 H 0.3708 0.6346 0.3601 0.057 Uiso 1 1 calc R . .
C21 C 0.3296(4) 0.4732(6) 0.3107(2) 0.0429(13) Uani 1 1 d . . .
H21 H 0.2962 0.4306 0.3303 0.051 Uiso 1 1 calc R . .
C22 C 0.2899(4) 0.2080(6) 0.1813(2) 0.0408(13) Uani 1 1 d . . .
C23 C 0.2568(4) 0.2829(7) 0.1359(2) 0.0498(16) Uani 1 1 d . . .
H23 H 0.2199 0.3582 0.1358 0.060 Uiso 1 1 calc R . .
C24 C 0.2794(5) 0.2442(8) 0.0914(3) 0.062(2) Uani 1 1 d . . .
H24 H 0.2583 0.2946 0.0611 0.074 Uiso 1 1 calc R . .
C25 C 0.3320(6) 0.1338(9) 0.0911(3) 0.073(2) Uani 1 1 d . . .
H25 H 0.3462 0.1086 0.0606 0.087 Uiso 1 1 calc R . .
C26 C 0.3650(5) 0.0579(8) 0.1351(3) 0.063(2) Uani 1 1 d . . .
H26 H 0.4014 -0.0177 0.1344 0.076 Uiso 1 1 calc R . .
C27 C 0.3437(4) 0.0945(7) 0.1806(3) 0.0504(15) Uani 1 1 d . . .
H27 H 0.3654 0.0431 0.2105 0.060 Uiso 1 1 calc R . .
C28 C 0.1224(3) -0.1058(6) 0.3237(2) 0.0337(12) Uani 1 1 d . . .
C29 C 0.0805(4) -0.0413(6) 0.3574(2) 0.0419(13) Uani 1 1 d . . .
H29 H 0.0664 0.0544 0.3535 0.050 Uiso 1 1 calc R . .
C30 C 0.0596(4) -0.1191(7) 0.3969(2) 0.0488(16) Uani 1 1 d . . .
H30 H 0.0313 -0.0757 0.4192 0.059 Uiso 1 1 calc R . .
C31 C 0.0810(4) -0.2599(7) 0.4028(2) 0.0473(15) Uani 1 1 d . . .
H31 H 0.0667 -0.3128 0.4289 0.057 Uiso 1 1 calc R . .
C32 C 0.1236(4) -0.3222(7) 0.3701(3) 0.0533(17) Uani 1 1 d . . .
H32 H 0.1388 -0.4173 0.3747 0.064 Uiso 1 1 calc R . .
C33 C 0.1443(4) -0.2476(6) 0.3305(3) 0.0433(14) Uani 1 1 d . . .
H33 H 0.1729 -0.2922 0.3085 0.052 Uiso 1 1 calc R . .
C34 C 0.1469(3) -0.1197(6) 0.2206(2) 0.0351(12) Uani 1 1 d . . .
C35 C 0.2185(4) -0.1928(6) 0.2145(2) 0.0388(13) Uani 1 1 d . . .
H35 H 0.2702 -0.1793 0.2377 0.047 Uiso 1 1 calc R . .
C36 C 0.2116(4) -0.2858(7) 0.1734(2) 0.0484(15) Uani 1 1 d . . .
H36 H 0.2589 -0.3368 0.1701 0.058 Uiso 1 1 calc R . .
C37 C 0.1370(4) -0.3042(7) 0.1378(2) 0.0481(15) Uani 1 1 d . . .
H37 H 0.1340 -0.3653 0.1101 0.058 Uiso 1 1 calc R . .
C38 C 0.0657(4) -0.2309(7) 0.1434(2) 0.0488(16) Uani 1 1 d . . .
H38 H 0.0144 -0.2434 0.1196 0.059 Uiso 1 1 calc R . .
C39 C 0.0714(4) -0.1404(7) 0.1840(2) 0.0408(13) Uani 1 1 d . . .
H39 H 0.0236 -0.0912 0.1874 0.049 Uiso 1 1 calc R . .
N1 N 0.2932(3) 0.0065(5) 0.49377(17) 0.0368(10) Uani 1 1 d . . .
N2 N 0.3969(3) 0.2254(4) 0.46254(17) 0.0339(10) Uani 1 1 d . . .
P1 P 0.26875(9) 0.25987(16) 0.24247(5) 0.0339(3) Uani 1 1 d . . .
P2 P 0.15657(8) -0.00040(15) 0.27515(5) 0.0316(3) Uani 1 1 d . . .
S1 S 0.43276(8) 0.13377(16) 0.33700(5) 0.0355(3) Uani 1 1 d . . .
S2 S 0.32847(8) -0.06195(13) 0.37412(5) 0.0288(3) Uani 1 1 d . . .
Cu1 Cu 0.28391(4) 0.12629(8) 0.41859(3) 0.04135(19) Uani 1 1 d . . .
Br1 Br 0.17809(4) 0.29457(6) 0.38509(2) 0.04241(17) Uani 1 1 d . . .
Pd1 Pd 0.28958(2) 0.08767(4) 0.303407(15) 0.02866(12) Uani 1 1 d . . .
C40 C 0.1029(6) 0.1313(10) -0.0045(3) 0.085(3) Uani 1 1 d . . .
H40A H 0.1596 0.1420 -0.0094 0.102 Uiso 1 1 calc R . .
H40B H 0.0685 0.0883 -0.0354 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.10554(18) 0.0180(3) 0.04787(11) 0.1103(9) Uani 1 1 d . . .
Cl2 Cl 0.0622(2) 0.2989(3) 0.00391(11) 0.1076(9) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C2 C1 S1 127.0(4) 3_656 . ?
C2 C1 S2 124.4(4) 3_656 . ?
S1 C1 S2 108.5(3) . . ?
C1 C2 C3 126.8(5) 3_656 . ?
C1 C2 C9 127.0(5) 3_656 . ?
C3 C2 C9 105.7(4) . . ?
C4 C3 C7 116.2(5) . . ?
C4 C3 C2 135.5(5) . . ?
C7 C3 C2 108.2(5) . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N1 C6 C5 122.1(5) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 C3 127.1(5) . . ?
N1 C7 C8 123.7(5) . . ?
C3 C7 C8 109.1(4) . . ?
N2 C8 C9 127.9(5) . . ?
N2 C8 C7 123.2(5) . . ?
C9 C8 C7 108.9(4) . . ?
C8 C9 C10 116.0(5) . . ?
C8 C9 C2 108.0(4) . . ?
C10 C9 C2 136.0(5) . . ?
C11 C10 C9 116.7(5) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N2 C12 C11 122.4(5) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 P1 115.1(4) . . ?
C14 C13 H13A 108.5 . . ?
P1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.6(5) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 P2 113.6(4) . . ?
C14 C15 H15A 108.9 . . ?
P2 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
P2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C21 C16 C17 118.7(5) . . ?
C21 C16 P1 117.4(4) . . ?
C17 C16 P1 123.9(4) . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.7(6) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 119.5(6) . . ?
C27 C22 P1 118.4(5) . . ?
C23 C22 P1 122.0(5) . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.3(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 119.7(7) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C33 C28 C29 119.1(5) . . ?
C33 C28 P2 120.5(5) . . ?
C29 C28 P2 120.1(4) . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.7(6) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C39 C34 C35 118.3(5) . . ?
C39 C34 P2 123.0(4) . . ?
C35 C34 P2 118.8(4) . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.5(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.5(6) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C34 121.9(6) . . ?
C38 C39 H39 119.0 . . ?
C34 C39 H39 119.0 . . ?
C7 N1 C6 115.1(5) . . ?
C7 N1 Cu1 102.4(3) . . ?
C6 N1 Cu1 140.8(4) . . ?
C8 N2 C12 114.8(5) . . ?
C8 N2 Cu1 106.5(3) . . ?
C12 N2 Cu1 137.0(4) . . ?
C16 P1 C22 106.4(3) . . ?
C16 P1 C13 102.0(3) . . ?
C22 P1 C13 106.7(3) . . ?
C16 P1 Pd1 111.69(18) . . ?
C22 P1 Pd1 115.2(2) . . ?
C13 P1 Pd1 113.7(2) . . ?
C15 P2 C34 105.3(3) . . ?
C15 P2 C28 106.0(3) . . ?
C34 P2 C28 104.5(3) . . ?
C15 P2 Pd1 114.45(19) . . ?
C34 P2 Pd1 112.76(18) . . ?
C28 P2 Pd1 112.87(17) . . ?
C1 S1 Pd1 88.36(17) . . ?
C1 S2 Pd1 87.79(16) . . ?
C1 S2 Cu1 95.05(16) . . ?
Pd1 S2 Cu1 83.99(5) . . ?
N2 Cu1 N1 82.11(17) . . ?
N2 Cu1 S2 106.14(12) . . ?
N1 Cu1 S2 96.20(12) . . ?
N2 Cu1 Br1 111.79(11) . . ?
N1 Cu1 Br1 123.95(12) . . ?
S2 Cu1 Br1 127.05(5) . . ?
N2 Cu1 Pd1 111.66(12) . . ?
N1 Cu1 Pd1 143.17(12) . . ?
S2 Cu1 Pd1 47.73(3) . . ?
Br1 Cu1 Pd1 83.84(3) . . ?
P1 Pd1 P2 93.00(5) . . ?
P1 Pd1 S2 169.97(5) . . ?
P2 Pd1 S2 96.03(5) . . ?
P1 Pd1 S1 96.34(5) . . ?
P2 Pd1 S1 169.17(5) . . ?
S2 Pd1 S1 75.13(5) . . ?
P1 Pd1 Cu1 126.20(4) . . ?
P2 Pd1 Cu1 97.05(4) . . ?
S2 Pd1 Cu1 48.28(3) . . ?
S1 Pd1 Cu1 81.84(4) . . ?
Cl2 C40 Cl1 112.7(5) . . ?
Cl2 C40 H40A 109.0 . . ?
Cl1 C40 H40A 109.0 . . ?
Cl2 C40 H40B 109.0 . . ?
Cl1 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
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
C1 C2 1.365(7) 3_656 ?
C1 S1 1.728(5) . ?
C1 S2 1.770(5) . ?
C2 C1 1.365(7) 3_656 ?
C2 C3 1.467(7) . ?
C2 C9 1.482(7) . ?
C3 C4 1.395(8) . ?
C3 C7 1.402(7) . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9300 . ?
C6 N1 1.342(8) . ?
C6 H6 0.9300 . ?
C7 N1 1.340(7) . ?
C7 C8 1.436(8) . ?
C8 N2 1.333(7) . ?
C8 C9 1.401(7) . ?
C9 C10 1.403(7) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 N2 1.341(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.522(8) . ?
C13 P1 1.832(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.534(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 P2 1.818(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.380(8) . ?
C16 C17 1.395(8) . ?
C16 P1 1.813(6) . ?
C17 C18 1.385(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.386(9) . ?
C22 C23 1.398(8) . ?
C22 P1 1.814(6) . ?
C23 C24 1.374(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.384(8) . ?
C28 C29 1.391(8) . ?
C28 P2 1.821(6) . ?
C29 C30 1.390(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.393(7) . ?
C34 C35 1.395(8) . ?
C34 P2 1.818(6) . ?
C35 C36 1.387(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.366(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N1 Cu1 2.278(5) . ?
N2 Cu1 2.150(5) . ?
P1 Pd1 2.2661(14) . ?
P2 Pd1 2.2774(14) . ?
S1 Pd1 2.3352(14) . ?
S2 Pd1 2.3223(13) . ?
S2 Cu1 2.3425(14) . ?
Cu1 Br1 2.3581(9) . ?
Cu1 Pd1 3.1211(8) . ?
C40 Cl2 1.747(10) . ?
C40 Cl1 1.752(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
