#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033543.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_7033543
loop_
_publ_author_name
'Ananthnag, Guddekoppa S.'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 A cyclodiphosphazane based pincer ligand,
 [2,6-{μ-((t)BuN)2P((t)BuHN)PO}2C6H3I]: Ni(II), Pd(II), Pt(II) and Cu(I)
 complexes and catalytic studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3785
_journal_page_last               3793
_journal_paper_doi               10.1039/c4dt02810d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C60 H120 Br4 Cu4 I2 N12 O5 P8 Pd2, C H2 Cl2'
_chemical_formula_sum            'C61 H122 Br4 Cl2 Cu4 I2 N12 O5 P8 Pd2'
_chemical_formula_weight         2462.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-08 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4735(8)
_cell_length_b                   19.4221(10)
_cell_length_c                   17.5182(9)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.26
_cell_volume                     4829.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.870
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   0.734
_exptl_transmission_factor_min   0.469
_refine_diff_density_max         3.226
_refine_diff_density_min         -3.546
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0626
_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)+(0.1032P)²+38.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9073
_reflns_number_total             11495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02810d2.cif
_cod_data_source_block           msb501_0m
_cod_depositor_comments
'Adding full bibliography for 7033540--7033544.cif.'
_cod_database_code               7033543
#BEGIN Tags that were not found in dictionaries:
_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   0.588
_shelx_estimated_absorpt_t_max   0.721
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.74177(3) -0.12665(2) 0.50132(3) 0.01473(12) Uani 1 1 d D . . . .
I1 I 0.87953(5) -0.08486(4) 0.46241(5) 0.0403(2) Uani 0.6996(13) 1 d D . P A 1
I1A I 0.87350(12) -0.04807(11) 0.48683(13) 0.0403(2) Uani 0.3004(13) 1 d D . P
A 2
Cu1 Cu 0.97242(5) 0.07764(4) 0.72567(5) 0.02148(18) Uani 1 1 d . . . . .
Cu2 Cu 1.13716(10) 0.16446(7) 0.74548(11) 0.0255(3) Uani 0.6239(18) 1 d D U P B
1
Br1 Br 0.97713(11) 0.20617(8) 0.71207(12) 0.0320(4) Uani 0.6239(18) 1 d . U P B
1
Br2 Br 1.1457(5) 0.0512(4) 0.8111(3) 0.0425(10) Uani 0.6239(18) 1 d . U P B 1
Cu2A Cu 1.13404(18) 0.15285(13) 0.70678(19) 0.0255(3) Uani 0.3761(18) 1 d D U P
B 2
Br1A Br 0.9729(2) 0.19362(14) 0.6789(2) 0.0320(4) Uani 0.3761(18) 1 d . U P B 2
Br2A Br 1.1365(8) 0.0475(7) 0.7897(6) 0.0425(10) Uani 0.3761(18) 1 d . U P B 2
P1 P 0.68894(11) -0.19637(8) 0.38869(9) 0.0199(3) Uani 1 1 d . . . . .
P2 P 0.75759(10) -0.07269(7) 0.62192(9) 0.0138(3) Uani 1 1 d . . . . .
P3 P 0.85316(10) 0.01856(7) 0.72577(9) 0.0134(3) Uani 1 1 d . . . . .
P4 P 1.25173(11) 0.21904(8) 0.72457(10) 0.0193(3) Uani 1 1 d D . . . .
O1 O 0.5989(3) -0.2373(2) 0.3945(3) 0.0241(9) Uani 1 1 d . . . . .
O2 O 0.6721(3) -0.1061(2) 0.6441(2) 0.0175(8) Uani 1 1 d . . . . .
O3 O 0.9612(8) 0.0582(6) 0.5977(7) 0.036(2) Uani 0.5 1 d . . P B .
H3OA H 1.0017 0.0690 0.5782 0.044 Uiso 0.5 1 d R U P . .
H3OB H 0.9980 0.0264 0.6255 0.044 Uiso 0.5 1 d R U P . .
N1 N 0.7545(3) 0.0119(2) 0.6339(3) 0.0152(9) Uani 1 1 d . . . . .
N2 N 0.8518(3) -0.0698(2) 0.7122(3) 0.0148(9) Uani 1 1 d . . . . .
N3 N 0.8170(4) 0.0311(2) 0.8012(3) 0.0190(10) Uani 1 1 d . . . . .
H3N H 0.7646 0.0043 0.8013 0.023 Uiso 1 1 d R U . . .
N4 N 1.2415(4) 0.2532(3) 0.6299(3) 0.0253(11) Uani 1 1 d . . . . .
N5 N 1.3402(4) 0.1736(3) 0.7107(3) 0.0226(11) Uani 1 1 d . . . . .
N6 N 1.3023(4) 0.2782(3) 0.7950(3) 0.0255(12) Uani 1 1 d . . . . .
H6N H 1.3402 0.3087 0.7784 0.031 Uiso 1 1 d R U . . .
C1 C 0.5785(4) -0.2189(3) 0.4634(4) 0.0190(11) Uani 1 1 d . . . . .
C2 C 0.5027(4) -0.2491(3) 0.4735(4) 0.0218(12) Uani 1 1 d . . . . .
H2 H 0.4632 -0.2809 0.4336 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4857(4) -0.2319(3) 0.5431(4) 0.0223(12) Uani 1 1 d . . . . .
H3 H 0.4347 -0.2531 0.5512 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5414(4) -0.1845(3) 0.6013(4) 0.0197(11) Uani 1 1 d . . . . .
H4 H 0.5292 -0.1729 0.6487 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6163(4) -0.1545(3) 0.5875(3) 0.0148(10) Uani 1 1 d . . . . .
C6 C 0.6353(4) -0.1713(3) 0.5186(4) 0.0152(10) Uani 1 1 d . . . . .
C7 C 0.6829(4) 0.0632(3) 0.5842(4) 0.0167(11) Uani 1 1 d . . . . .
C8 C 0.6388(5) 0.0386(4) 0.4938(4) 0.0285(14) Uani 1 1 d . . . . .
H8A H 0.6070 -0.0056 0.4910 0.043 Uiso 1 1 calc R U . . .
H8B H 0.6882 0.0328 0.4726 0.043 Uiso 1 1 calc R U . . .
H8C H 0.5929 0.0727 0.4599 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6080(4) 0.0699(4) 0.6210(5) 0.0281(14) Uani 1 1 d . . . . .
H9A H 0.5766 0.0254 0.6172 0.042 Uiso 1 1 calc R U . . .
H9B H 0.5613 0.1045 0.5897 0.042 Uiso 1 1 calc R U . . .
H9C H 0.6383 0.0838 0.6795 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7316(4) 0.1319(3) 0.5894(4) 0.0231(12) Uani 1 1 d . . . . .
H10A H 0.7598 0.1472 0.6475 0.035 Uiso 1 1 calc R U . . .
H10B H 0.6854 0.1661 0.5560 0.035 Uiso 1 1 calc R U . . .
H10C H 0.7810 0.1269 0.5681 0.035 Uiso 1 1 calc R U . . .
C11 C 0.9240(4) -0.1231(3) 0.7527(4) 0.0181(11) Uani 1 1 d . . . . .
C12 C 0.9910(5) -0.1297(4) 0.7086(5) 0.0346(17) Uani 1 1 d . . . . .
H12A H 0.9556 -0.1441 0.6509 0.052 Uiso 1 1 calc R U . . .
H12B H 1.0395 -0.1640 0.7373 0.052 Uiso 1 1 calc R U . . .
H12C H 1.0210 -0.0851 0.7093 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8730(5) -0.1908(3) 0.7494(4) 0.0282(14) Uani 1 1 d . . . . .
H13A H 0.8379 -0.2043 0.6913 0.042 Uiso 1 1 calc R U . . .
H13B H 0.8292 -0.1851 0.7768 0.042 Uiso 1 1 calc R U . . .
H13C H 0.9191 -0.2266 0.7781 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9789(4) -0.1004(3) 0.8423(4) 0.0206(12) Uani 1 1 d . . . . .
H14A H 1.0106 -0.0566 0.8429 0.031 Uiso 1 1 calc R U . . .
H14B H 1.0259 -0.1355 0.8717 0.031 Uiso 1 1 calc R U . . .
H14C H 0.9354 -0.0946 0.8700 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8505(5) 0.0816(3) 0.8715(4) 0.0218(12) Uani 1 1 d . . . . .
C16 C 0.8133(7) 0.0559(4) 0.9345(5) 0.0414(19) Uani 1 1 d . . . . .
H16A H 0.7443 0.0545 0.9088 0.062 Uiso 1 1 calc R U . . .
H16B H 0.8338 0.0870 0.9825 0.062 Uiso 1 1 calc R U . . .
H16C H 0.8378 0.0096 0.9529 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8106(5) 0.1536(3) 0.8396(5) 0.0310(15) Uani 1 1 d . . . . .
H17A H 0.8357 0.1697 0.7995 0.046 Uiso 1 1 calc R U . . .
H17B H 0.8289 0.1858 0.8866 0.046 Uiso 1 1 calc R U . . .
H17C H 0.7417 0.1512 0.8125 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9575(5) 0.0837(4) 0.9116(5) 0.0334(16) Uani 1 1 d . . . . .
H18A H 0.9817 0.1004 0.8711 0.050 Uiso 1 1 calc R U . . .
H18B H 0.9819 0.0373 0.9299 0.050 Uiso 1 1 calc R U . . .
H18C H 0.9780 0.1147 0.9597 0.050 Uiso 1 1 calc R U . . .
C19 C 1.1744(6) 0.3041(4) 0.5752(4) 0.042(2) Uani 1 1 d D . . . .
C20 C 1.0854(7) 0.3051(6) 0.5800(7) 0.045(3) Uani 0.787(9) 1 d D . P C 1
H20A H 1.0940 0.3088 0.6383 0.068 Uiso 0.787(9) 1 calc R U P C 1
H20B H 1.0515 0.2625 0.5561 0.068 Uiso 0.787(9) 1 calc R U P C 1
H20C H 1.0492 0.3447 0.5488 0.068 Uiso 0.787(9) 1 calc R U P C 1
C21 C 1.1719(7) 0.2991(5) 0.4879(5) 0.033(2) Uani 0.787(9) 1 d D . P C 1
H21A H 1.2364 0.2988 0.4906 0.050 Uiso 0.787(9) 1 calc R U P C 1
H21B H 1.1377 0.3387 0.4550 0.050 Uiso 0.787(9) 1 calc R U P C 1
H21C H 1.1398 0.2565 0.4616 0.050 Uiso 0.787(9) 1 calc R U P C 1
C22 C 1.2261(7) 0.3793(5) 0.6082(6) 0.037(2) Uani 0.787(9) 1 d D . P C 1
H22A H 1.2880 0.3797 0.6051 0.055 Uiso 0.787(9) 1 calc R U P C 1
H22B H 1.2339 0.3867 0.6659 0.055 Uiso 0.787(9) 1 calc R U P C 1
H22C H 1.1870 0.4161 0.5731 0.055 Uiso 0.787(9) 1 calc R U P C 1
C20A C 1.198(2) 0.3305(17) 0.5150(19) 0.045(3) Uani 0.213(9) 1 d D . P C 2
H20D H 1.2224 0.2937 0.4908 0.068 Uiso 0.213(9) 1 calc R U P C 2
H20E H 1.2465 0.3659 0.5389 0.068 Uiso 0.213(9) 1 calc R U P C 2
H20F H 1.1422 0.3510 0.4716 0.068 Uiso 0.213(9) 1 calc R U P C 2
C21A C 1.135(2) 0.3481(13) 0.6245(17) 0.033(2) Uani 0.213(9) 1 d D . P C 2
H21D H 1.1194 0.3190 0.6632 0.050 Uiso 0.213(9) 1 calc R U P C 2
H21E H 1.0772 0.3711 0.5863 0.050 Uiso 0.213(9) 1 calc R U P C 2
H21F H 1.1811 0.3828 0.6559 0.050 Uiso 0.213(9) 1 calc R U P C 2
C22A C 1.081(2) 0.2489(14) 0.5284(19) 0.037(2) Uani 0.213(9) 1 d D . P C 2
H22D H 1.0653 0.2265 0.5711 0.055 Uiso 0.213(9) 1 calc R U P C 2
H22E H 1.0992 0.2138 0.4970 0.055 Uiso 0.213(9) 1 calc R U P C 2
H22F H 1.0270 0.2748 0.4905 0.055 Uiso 0.213(9) 1 calc R U P C 2
C23 C 1.3990(5) 0.1139(4) 0.7572(4) 0.0269(14) Uani 1 1 d . . . . .
C24 C 1.3521(8) 0.0449(4) 0.7204(5) 0.057(3) Uani 1 1 d . . . . .
H24A H 1.2909 0.0417 0.7245 0.085 Uiso 1 1 calc R U . . .
H24B H 1.3926 0.0069 0.7514 0.085 Uiso 1 1 calc R U . . .
H24C H 1.3431 0.0422 0.6618 0.085 Uiso 1 1 calc R U . . .
C25 C 1.4093(6) 0.1190(5) 0.8472(5) 0.0391(18) Uani 1 1 d . . . . .
H25A H 1.3473 0.1140 0.8494 0.059 Uiso 1 1 calc R U . . .
H25B H 1.4361 0.1639 0.8700 0.059 Uiso 1 1 calc R U . . .
H25C H 1.4512 0.0824 0.8801 0.059 Uiso 1 1 calc R U . . .
C26 C 1.4952(6) 0.1205(6) 0.7538(7) 0.056(3) Uani 1 1 d . . . . .
H26A H 1.4885 0.1166 0.6960 0.083 Uiso 1 1 calc R U . . .
H26B H 1.5365 0.0838 0.7871 0.083 Uiso 1 1 calc R U . . .
H26C H 1.5225 0.1654 0.7762 0.083 Uiso 1 1 calc R U . . .
C27 C 1.2777(6) 0.3032(4) 0.8645(5) 0.0343(16) Uani 1 1 d . . . . .
C28 C 1.2776(8) 0.2456(5) 0.9212(6) 0.053(2) Uani 1 1 d . . . . .
H28A H 1.2306 0.2111 0.8897 0.080 Uiso 1 1 calc R U . . .
H28B H 1.2619 0.2637 0.9663 0.080 Uiso 1 1 calc R U . . .
H28C H 1.3401 0.2242 0.9446 0.080 Uiso 1 1 calc R U . . .
C29 C 1.3496(9) 0.3586(6) 0.9085(7) 0.076(4) Uani 1 1 d . U . . .
H29A H 1.3475 0.3946 0.8686 0.113 Uiso 1 1 calc R U . . .
H29B H 1.4127 0.3381 0.9321 0.113 Uiso 1 1 calc R U . . .
H29C H 1.3350 0.3787 0.9533 0.113 Uiso 1 1 calc R U . . .
C30 C 1.1770(8) 0.3355(6) 0.8280(7) 0.064(3) Uani 1 1 d . . . . .
H30A H 1.1753 0.3735 0.7906 0.096 Uiso 1 1 calc R U . . .
H30B H 1.1615 0.3530 0.8735 0.096 Uiso 1 1 calc R U . . .
H30C H 1.1310 0.3004 0.7969 0.096 Uiso 1 1 calc R U . . .
C31 C 0.3476(13) 0.1224(14) 0.0958(16) 0.073(7) Uani 0.427(3) 1 d D U P D 1
H31A H 0.3819 0.1663 0.1005 0.087 Uiso 0.427(3) 1 calc R U P D 1
H31B H 0.3505 0.0962 0.0484 0.087 Uiso 0.427(3) 1 calc R U P D 1
Cl1 Cl 0.2289(3) 0.1400(2) 0.0768(3) 0.0304(8) Uani 0.427(3) 1 d D . P D 1
Cl2 Cl 0.4025(3) 0.0743(2) 0.1886(3) 0.0381(10) Uani 0.427(3) 1 d D . P D 1
C31A C 0.439(4) 0.070(8) 0.170(4) 0.073(7) Uani 0.073(3) 1 d D U P D 2
H31C H 0.4633 0.0304 0.2089 0.087 Uiso 0.073(3) 1 calc R U P D 2
H31D H 0.4888 0.1055 0.1871 0.087 Uiso 0.073(3) 1 calc R U P D 2
Cl1A Cl 0.3399(16) 0.1027(12) 0.1802(15) 0.0304(8) Uani 0.073(3) 1 d D . P D 2
Cl2A Cl 0.4195(19) 0.0419(13) 0.0694(16) 0.0381(10) Uani 0.073(3) 1 d D . P D 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'
O O 0.0106 0.0060 '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'
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'
I I -0.4742 1.8119 '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'
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
C6 Pd1 P1 80.66(17) . .
C6 Pd1 P2 81.35(17) . .
P1 Pd1 P2 162.01(6) . .
C6 Pd1 I1 170.63(16) . .
P1 Pd1 I1 90.43(5) . .
P2 Pd1 I1 107.51(4) . .
C6 Pd1 I1A 170.23(17) . .
P1 Pd1 I1A 106.70(7) . .
P2 Pd1 I1A 91.21(6) . .
P3 Cu1 O3 100.8(3) . .
P3 Cu1 Br1A 127.90(8) . .
O3 Cu1 Br1A 79.9(3) . .
P3 Cu1 Br2A 127.6(3) . .
O3 Cu1 Br2A 94.2(4) . .
Br1A Cu1 Br2A 104.0(3) . .
P3 Cu1 Br1 125.56(6) . .
O3 Cu1 Br1 93.9(3) . .
P3 Cu1 Br2 126.00(17) . .
O3 Cu1 Br2 101.5(3) . .
Br1 Cu1 Br2 101.12(18) . .
P3 Cu1 Cu2 173.05(6) . .
O3 Cu1 Cu2 86.1(3) . .
Br1 Cu1 Cu2 52.31(5) . .
Br2 Cu1 Cu2 52.45(17) . .
P3 Cu1 Cu2A 173.62(8) . .
O3 Cu1 Cu2A 72.9(3) . .
Br1A Cu1 Cu2A 52.70(8) . .
Br2A Cu1 Cu2A 53.4(3) . .
P4 Cu2 Br1 127.03(8) . .
P4 Cu2 Br2 127.36(19) . .
Br1 Cu2 Br2 105.59(19) . .
P4 Cu2 Cu1 163.94(9) . .
Br1 Cu2 Cu1 54.38(5) . .
Br2 Cu2 Cu1 55.17(15) . .
Cu2 Br1 Cu1 73.31(6) . .
Cu2 Br2 Cu1 72.38(18) . .
P4 Cu2A Br1A 124.54(14) . .
P4 Cu2A Br2A 126.1(3) . .
Br1A Cu2A Br2A 99.1(3) . .
P4 Cu2A Cu1 164.34(14) . .
Br1A Cu2A Cu1 50.49(8) . .
Br2A Cu2A Cu1 50.5(3) . .
Cu1 Br1A Cu2A 76.81(11) . .
Cu1 Br2A Cu2A 76.1(4) . .
O1 P1 N4 108.8(3) . 3_756
O1 P1 N5 107.9(3) . 3_756
N4 P1 N5 84.2(3) 3_756 3_756
O1 P1 Pd1 104.88(16) . .
N4 P1 Pd1 122.1(2) 3_756 .
N5 P1 Pd1 127.1(2) 3_756 .
O1 P1 P4 123.04(17) . 3_756
N4 P1 P4 42.8(2) 3_756 3_756
N5 P1 P4 42.59(18) 3_756 3_756
Pd1 P1 P4 132.03(8) . 3_756
O2 P2 N1 107.1(2) . .
O2 P2 N2 105.7(2) . .
N1 P2 N2 84.6(2) . .
O2 P2 Pd1 103.66(15) . .
N1 P2 Pd1 124.99(18) . .
N2 P2 Pd1 128.50(18) . .
N3 P3 N1 107.7(3) . .
N3 P3 N2 105.5(2) . .
N1 P3 N2 80.8(2) . .
N3 P3 Cu1 118.86(19) . .
N1 P3 Cu1 118.32(18) . .
N2 P3 Cu1 119.12(18) . .
N6 P4 N5 107.2(3) . .
N6 P4 N4 106.6(3) . .
N5 P4 N4 80.6(3) . .
N6 P4 Cu2A 130.7(2) . .
N5 P4 Cu2A 110.4(2) . .
N4 P4 Cu2A 109.9(2) . .
N6 P4 Cu2 112.6(2) . .
N5 P4 Cu2 120.7(2) . .
N4 P4 Cu2 124.5(2) . .
N6 P4 P1 119.9(2) . 3_756
N5 P4 P1 41.07(18) . 3_756
N4 P4 P1 40.66(18) . 3_756
Cu2A P4 P1 109.44(11) . 3_756
Cu2 P4 P1 127.50(9) . 3_756
C1 O1 P1 114.5(4) . .
C5 O2 P2 115.3(3) . .
Cu1 O3 H3OA 126.3 . .
Cu1 O3 H3OB 77.2 . .
H3OA O3 H3OB 88.7 . .
C7 N1 P2 130.0(4) . .
C7 N1 P3 132.1(4) . .
P2 N1 P3 97.6(2) . .
C11 N2 P2 129.6(4) . .
C11 N2 P3 131.4(4) . .
P2 N2 P3 97.0(2) . .
C15 N3 P3 129.9(4) . .
C15 N3 H3N 111.6 . .
P3 N3 H3N 118.5 . .
C19 N4 P1 131.3(5) . 3_756
C19 N4 P4 130.5(5) . .
P1 N4 P4 96.5(3) 3_756 .
C23 N5 P1 128.6(4) . 3_756
C23 N5 P4 131.6(4) . .
P1 N5 P4 96.3(3) 3_756 .
C27 N6 P4 129.8(5) . .
C27 N6 H6N 115.7 . .
P4 N6 H6N 111.8 . .
C6 C1 C2 122.2(6) . .
C6 C1 O1 118.3(5) . .
C2 C1 O1 119.5(5) . .
C1 C2 C3 118.5(5) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 121.7(6) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 117.6(6) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
O2 C5 C6 119.5(5) . .
O2 C5 C4 118.7(5) . .
C6 C5 C4 121.7(5) . .
C1 C6 C5 118.2(5) . .
C1 C6 Pd1 121.6(4) . .
C5 C6 Pd1 120.2(4) . .
N1 C7 C10 108.6(5) . .
N1 C7 C8 108.5(5) . .
C10 C7 C8 110.1(5) . .
N1 C7 C9 108.7(5) . .
C10 C7 C9 109.9(5) . .
C8 C7 C9 111.0(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C14 107.3(5) . .
N2 C11 C12 110.6(5) . .
C14 C11 C12 109.5(5) . .
N2 C11 C13 107.7(5) . .
C14 C11 C13 110.8(5) . .
C12 C11 C13 110.8(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 C16 106.0(5) . .
N3 C15 C18 110.7(5) . .
C16 C15 C18 109.3(6) . .
N3 C15 C17 109.9(5) . .
C16 C15 C17 110.4(6) . .
C18 C15 C17 110.4(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20A C19 N4 115.1(16) . .
C20 C19 N4 114.9(7) . .
C20A C19 C21A 122.1(15) . .
N4 C19 C21A 110.5(13) . .
C20 C19 C21 115.2(7) . .
N4 C19 C21 109.9(6) . .
C20 C19 C22 108.3(7) . .
N4 C19 C22 104.4(6) . .
C21 C19 C22 102.9(7) . .
C20A C19 C22A 107.5(13) . .
N4 C19 C22A 97.5(13) . .
C21A C19 C22A 99.8(11) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C20A H20D 109.5 . .
C19 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C19 C21A H21D 109.5 . .
C19 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C19 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C19 C22A H22D 109.5 . .
C19 C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C19 C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
N5 C23 C26 107.8(6) . .
N5 C23 C25 107.6(5) . .
C26 C23 C25 109.5(7) . .
N5 C23 C24 111.3(6) . .
C26 C23 C24 111.3(8) . .
C25 C23 C24 109.2(7) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N6 C27 C28 111.5(6) . .
N6 C27 C29 105.7(6) . .
C28 C27 C29 112.7(9) . .
N6 C27 C30 109.5(7) . .
C28 C27 C30 107.9(8) . .
C29 C27 C30 109.4(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Cl1 C31 Cl2 111.0(15) . .
Cl1 C31 H31A 109.4 . .
Cl2 C31 H31A 109.4 . .
Cl1 C31 H31B 109.4 . .
Cl2 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
Cl1A C31A Cl2A 114(3) . .
Cl1A C31A H31C 108.7 . .
Cl2A C31A H31C 108.7 . .
Cl1A C31A H31D 108.7 . .
Cl2A C31A H31D 108.7 . .
H31C C31A H31D 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C6 1.989(6) .
Pd1 P1 2.2605(15) .
Pd1 P2 2.2826(14) .
Pd1 I1 2.6123(8) .
Pd1 I1A 2.6382(17) .
Cu1 P3 2.1738(16) .
Cu1 O3 2.212(10) .
Cu1 Br1A 2.398(3) .
Cu1 Br2A 2.404(12) .
Cu1 Br1 2.5114(17) .
Cu1 Br2 2.549(6) .
Cu1 Cu2 2.9592(16) .
Cu1 Cu2A 3.026(3) .
Cu2 P4 2.218(2) .
Cu2 Br1 2.445(2) .
Cu2 Br2 2.462(7) .
Cu2A P4 2.148(3) .
Cu2A Br1A 2.472(4) .
Cu2A Br2A 2.501(13) .
P1 O1 1.642(5) .
P1 N4 1.662(5) 3_756
P1 N5 1.676(5) 3_756
P1 P4 2.535(2) 3_756
P2 O2 1.652(4) .
P2 N1 1.659(5) .
P2 N2 1.671(5) .
P3 N3 1.645(5) .
P3 N1 1.727(5) .
P3 N2 1.732(5) .
P4 N6 1.640(5) .
P4 N5 1.726(5) .
P4 N4 1.734(6) .
O1 C1 1.410(7) .
O2 C5 1.388(7) .
O3 H3OA 0.8500 .
O3 H3OB 0.8500 .
N1 C7 1.487(7) .
N2 C11 1.480(7) .
N3 C15 1.497(7) .
N3 H3N 0.9633 .
N4 C19 1.476(9) .
N4 P1 1.662(5) 3_756
N5 C23 1.498(8) .
N5 P1 1.676(5) 3_756
N6 C27 1.493(8) .
N6 H6N 0.9570 .
C1 C6 1.373(8) .
C1 C2 1.383(8) .
C2 C3 1.386(9) .
C2 H2 0.9500 .
C3 C4 1.390(9) .
C3 H3 0.9500 .
C4 C5 1.401(8) .
C4 H4 0.9500 .
C5 C6 1.391(8) .
C7 C10 1.516(8) .
C7 C8 1.531(8) .
C7 C9 1.540(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.523(8) .
C11 C12 1.524(9) .
C11 C13 1.524(9) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.518(10) .
C15 C18 1.521(10) .
C15 C17 1.541(9) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20A 1.347(18) .
C19 C20 1.413(11) .
C19 C21A 1.511(17) .
C19 C21 1.518(11) .
C19 C22 1.655(12) .
C19 C22A 1.718(18) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23 C26 1.518(11) .
C23 C25 1.523(10) .
C23 C24 1.538(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.496(12) .
C27 C29 1.519(11) .
C27 C30 1.561(13) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 Cl1 1.765(19) .
C31 Cl2 1.770(19) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31A Cl1A 1.74(2) .
C31A Cl2A 1.75(2) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
