#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034161.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_7034161
loop_
_publ_author_name
'Heindl, Claudia'
'Kuntz, Andrea'
'Peresypkina, Eugenia V.'
'Virovets, Alexander V.'
'Zabel, Manfred'
'Lüdeker, David'
'Brunklaus, Gunther'
'Scheer, Manfred'
_publ_section_title
;
 Unexpected fragmentations of triphosphaferrocene - formation of
 supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6502
_journal_page_last               6509
_journal_paper_doi               10.1039/c5dt00303b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_structural
'Cu6 Br4 (P3 C20 H22)2 (MeCN)8.5 (CuBr)3.3333 * MeCN'
_chemical_formula_sum            'C59 H72.5 Br7.33 Cu9.33 N9.5 P6'
_chemical_formula_weight         2279.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.3248(7)
_cell_length_b                   16.9395(4)
_cell_length_c                   16.0657(3)
_cell_measurement_reflns_used    7562
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.5590
_cell_measurement_theta_min      2.9710
_cell_volume                     8065.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Supernova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23524
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_min         2.98
_diffrn_source_type              'Supernova micro-focus X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.324
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4441
_exptl_crystal_size_max          0.1449
_exptl_crystal_size_mid          0.1195
_exptl_crystal_size_min          0.0548
_refine_diff_density_max         2.152
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8030
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0623
_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)+(0.1356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                6220
_reflns_number_total             8030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           bal
_cod_depositor_comments
'Adding full bibliography for 7034160--7034167.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59 H72.50 Br7.33 Cu9.33 N9.50 P6'
_cod_database_code               7034161
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.53795(4) 0.40460(6) 0.19713(8) 0.0408(3) Uani 0.70 1 d P . 3
N1A N 0.5645(2) 0.4993(3) 0.1521(4) 0.0390(13) Uani 0.70 1 d P A 3
C15N C 0.5830(2) 0.5471(4) 0.1245(4) 0.0301(12) Uani 0.70 1 d P A 3
C16N C 0.6064(2) 0.6088(4) 0.0870(4) 0.0340(13) Uani 0.70 1 d P A 3
H16A H 0.6154 0.5881 0.0362 0.051 Uiso 0.70 1 calc PR A 3
H16B H 0.6332 0.6257 0.1286 0.051 Uiso 0.70 1 calc PR A 3
H16C H 0.5861 0.6539 0.0712 0.051 Uiso 0.70 1 calc PR A 3
Cu1B Cu 0.5304(2) 0.3917(4) 0.1205(4) 0.0255(11) Uiso 0.10 1 d P . 2
N1B N 0.5250(9) 0.3778(16) -0.0093(16) 0.068(3) Uiso 0.30 1 d P . 2
C13N C 0.5323(7) 0.3820(14) -0.0836(14) 0.047(4) Uiso 0.30 1 d P . 2
C14N C 0.5435(9) 0.3918(16) -0.1643(16) 0.065(6) Uiso 0.30 1 d P . 2
H14A H 0.5276 0.4379 -0.1929 0.098 Uiso 0.30 1 calc PR . 2
H14B H 0.5345 0.3446 -0.1990 0.098 Uiso 0.30 1 calc PR . 2
H14C H 0.5761 0.3996 -0.1567 0.098 Uiso 0.30 1 calc PR . 2
Cu1C Cu 0.51053(13) 0.3274(3) 0.0823(3) 0.0462(9) Uani 0.20 1 d P . 1
N1C N 0.5267(5) 0.3862(10) -0.0373(10) 0.068(3) Uiso 0.50 1 d P . 1
C11N C 0.5161(5) 0.3442(9) -0.1137(11) 0.062(3) Uani 0.50 1 d P . 1
C12N C 0.5091(6) 0.3064(9) -0.1723(11) 0.070(4) Uani 0.50 1 d P . 1
H12A H 0.5288 0.3226 -0.2105 0.105 Uiso 0.50 1 calc PR . 1
H12B H 0.4775 0.3125 -0.2015 0.105 Uiso 0.50 1 calc PR . 1
H12C H 0.5150 0.2509 -0.1562 0.105 Uiso 0.50 1 calc PR . 1
Br1 Br 0.45437(2) 0.41205(4) 0.13927(4) 0.04629(17) Uani 1 1 d . . .
Cu2 Cu 0.57534(3) 0.27210(5) 0.34864(5) 0.0452(2) Uani 1 1 d . . 1
Br2 Br 0.46002(2) 0.20990(3) 0.03618(3) 0.04413(17) Uani 1 1 d . . 1
Cu4A Cu 0.71872(15) 0.1424(3) 0.2055(3) 0.0489(11) Uani 0.25 1 d P . 1
Cu5B Cu 0.6932(3) 0.2063(5) 0.3376(4) 0.0370(13) Uani 0.25 1 d P . 1
Br4A Br 0.76613(8) 0.15598(18) 0.3535(2) 0.0574(7) Uani 0.25 1 d P . 1
Cu1I Cu 0.7500 0.2500 0.0000 0.077(3) Uani 0.17 2 d SP . 1
Br1I Br 0.77052(14) 0.2233(3) 0.1385(3) 0.0653(11) Uani 0.17 1 d P . 1
Cu5A Cu 0.6997(3) 0.2099(5) 0.3137(4) 0.0500(13) Uani 0.33 1 d P . 2
Cu4B Cu 0.71179(5) 0.12771(9) 0.16459(13) 0.0482(3) Uani 0.75 1 d P . 2
N1X N 0.7819(12) 0.180(3) 0.219(3) 0.013(8) Uiso 0.08 1 d P . 2
Br4B Br 0.77158(12) 0.1766(3) 0.2871(3) 0.0719(11) Uani 0.33 1 d P . 2
Br4C Br 0.78185(10) 0.1619(2) 0.2574(3) 0.0588(7) Uani 0.33 1 d P . 2
Br3 Br 0.65771(7) 0.27043(8) 0.42008(8) 0.0560(4) Uani 0.58 1 d P . .
N2 N 0.6411(5) 0.2679(7) 0.4064(8) 0.031(3) Uiso 0.42 1 d P . 3
C21N C 0.6757(5) 0.2512(7) 0.4198(7) 0.023(3) Uiso 0.42 1 d P . 3
C22N C 0.7238(8) 0.2147(14) 0.4450(14) 0.077(5) Uiso 0.42 1 d P . 3
N4A N 0.7120(2) 0.0129(5) 0.1618(5) 0.078(2) Uani 1 1 d . . .
C41N C 0.7076(4) -0.0518(7) 0.1424(8) 0.096(3) Uani 1 1 d . . .
C42N C 0.7013(7) -0.1346(9) 0.1155(14) 0.154(7) Uani 1 1 d . . .
H42A H 0.7231 -0.1484 0.0809 0.232 Uiso 1 1 calc R . .
H42B H 0.6706 -0.1419 0.0818 0.232 Uiso 1 1 calc R . .
H42C H 0.7058 -0.1687 0.1659 0.232 Uiso 1 1 calc R . .
N4B N 0.7238(3) 0.1516(6) 0.0443(6) 0.073(2) Uani 0.75 1 d P . 2
C43N C 0.7272(3) 0.1614(6) -0.0241(7) 0.063(2) Uani 0.75 1 d P . 2
C44N C 0.7314(4) 0.1738(8) -0.1116(7) 0.072(3) Uani 0.75 1 d P . 2
H44A H 0.7257 0.1241 -0.1432 0.107 Uiso 0.75 1 calc PR . 2
H44B H 0.7620 0.1923 -0.1122 0.107 Uiso 0.75 1 calc PR . 2
H44C H 0.7095 0.2135 -0.1384 0.107 Uiso 0.75 1 calc PR . 2
Cu3 Cu 0.48462(2) 0.14037(4) 0.17032(4) 0.03361(18) Uani 1 1 d . . .
N3 N 0.48055(15) 0.0252(3) 0.1465(3) 0.0411(9) Uani 1 1 d . . .
C31N C 0.48005(19) -0.0422(3) 0.1376(3) 0.0406(11) Uani 1 1 d . . .
C32N C 0.4795(2) -0.1267(4) 0.1253(4) 0.0526(14) Uani 1 1 d . . .
H32A H 0.4829 -0.1386 0.0673 0.079 Uiso 1 1 calc R . .
H32B H 0.4508 -0.1482 0.1340 0.079 Uiso 1 1 calc R . .
H32C H 0.5045 -0.1506 0.1663 0.079 Uiso 1 1 calc R . .
P1 P 0.55900(4) 0.17734(7) 0.23361(7) 0.0311(2) Uani 1 1 d . . .
P2 P 0.57279(4) 0.29121(7) 0.19210(8) 0.0338(3) Uani 1 1 d . . .
P3 P 0.64829(4) 0.18029(8) 0.18703(8) 0.0377(3) Uani 1 1 d . . .
C1 C 0.60784(15) 0.1267(3) 0.2229(3) 0.0329(9) Uani 1 1 d . . .
C11 C 0.60985(15) 0.0391(3) 0.2306(3) 0.0342(9) Uani 1 1 d . . .
C12 C 0.62536(16) 0.0018(3) 0.3085(3) 0.0364(10) Uani 1 1 d . . .
C13 C 0.62510(19) -0.0811(3) 0.3111(4) 0.0428(11) Uani 1 1 d . . .
H13 H 0.6350 -0.1068 0.3643 0.051 Uiso 1 1 calc R . .
C14 C 0.6109(2) -0.1268(3) 0.2387(4) 0.0476(12) Uani 1 1 d . . .
C15 C 0.5965(2) -0.0881(4) 0.1621(4) 0.0480(12) Uani 1 1 d . . .
H15 H 0.5866 -0.1185 0.1119 0.058 Uiso 1 1 calc R . .
C16 C 0.59603(18) -0.0060(3) 0.1557(3) 0.0410(11) Uani 1 1 d . . .
C17 C 0.64183(19) 0.0474(3) 0.3886(4) 0.0449(11) Uiso 1 1 d . . .
H17A H 0.6666 0.0822 0.3813 0.067 Uiso 1 1 calc R . .
H17B H 0.6527 0.0107 0.4356 0.067 Uiso 1 1 calc R . .
H17C H 0.6171 0.0792 0.4013 0.067 Uiso 1 1 calc R . .
C18 C 0.6103(3) -0.2155(4) 0.2413(5) 0.0644(17) Uani 1 1 d . . .
H18A H 0.6075 -0.2363 0.1835 0.097 Uiso 1 1 calc R . .
H18B H 0.5845 -0.2332 0.2643 0.097 Uiso 1 1 calc R . .
H18C H 0.6383 -0.2346 0.2777 0.097 Uiso 1 1 calc R . .
C19 C 0.5799(2) 0.0320(4) 0.0699(3) 0.0539(14) Uani 1 1 d . . .
H19A H 0.5664 -0.0082 0.0284 0.081 Uiso 1 1 calc R . .
H19B H 0.6054 0.0566 0.0514 0.081 Uiso 1 1 calc R . .
H19C H 0.5572 0.0723 0.0739 0.081 Uiso 1 1 calc R . .
C2 C 0.62519(17) 0.2738(3) 0.1675(3) 0.0368(10) Uani 1 1 d . . .
C21 C 0.64624(18) 0.3353(3) 0.1227(3) 0.0403(11) Uani 1 1 d . . .
C22 C 0.6440(3) 0.3279(4) 0.0357(5) 0.0611(16) Uani 1 1 d . . .
C23 C 0.6616(3) 0.3855(5) -0.0080(5) 0.077(2) Uani 1 1 d . . .
H23 H 0.6585 0.3805 -0.0678 0.092 Uiso 1 1 calc R . .
C24 C 0.6841(3) 0.4522(4) 0.0341(6) 0.070(2) Uani 1 1 d . . .
C25 C 0.6865(3) 0.4583(5) 0.1210(6) 0.071(2) Uani 1 1 d . . .
H25 H 0.7012 0.5028 0.1507 0.085 Uiso 1 1 calc R . .
C26 C 0.6682(2) 0.4019(4) 0.1657(5) 0.0575(15) Uani 1 1 d . . .
C27 C 0.6212(4) 0.2569(5) -0.0120(5) 0.076(2) Uani 1 1 d . . .
H27A H 0.5911 0.2505 0.0002 0.113 Uiso 1 1 calc R . .
H27B H 0.6392 0.2095 0.0061 0.113 Uiso 1 1 calc R . .
H27C H 0.6185 0.2648 -0.0733 0.113 Uiso 1 1 calc R . .
C28 C 0.7034(4) 0.5151(6) -0.0137(8) 0.097(3) Uani 1 1 d U . .
H28A H 0.7088 0.5631 0.0211 0.146 Uiso 1 1 calc R . .
H28B H 0.6821 0.5266 -0.0672 0.146 Uiso 1 1 calc R . .
H28C H 0.7320 0.4966 -0.0260 0.146 Uiso 1 1 calc R . .
C29 C 0.6711(4) 0.4155(6) 0.2570(5) 0.087(3) Uani 1 1 d . . .
H29A H 0.6879 0.4642 0.2743 0.130 Uiso 1 1 calc R . .
H29B H 0.6867 0.3710 0.2895 0.130 Uiso 1 1 calc R . .
H29C H 0.6406 0.4202 0.2680 0.130 Uiso 1 1 calc R . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N1A Cu1A Br1 106.18(19) . .
N1A Cu1A Br1 111.8(2) . 2_655
N1A Cu1A P2 116.96(18) . .
Br1 Cu1A Br1 103.89(4) . 2_655
P2 Cu1A Br1 119.00(6) . .
P2 Cu1A Br1 97.98(5) . 2_655
C15N N1A Cu1A 172.3(6) . .
N1A C15N C16N 178.8(8) . .
N1B Cu1B Br1 105.5(8) . .
N1B Cu1B P2 109.7(8) . .
P2 Cu1B Br1 119.5(3) . .
C13N N1B Cu1B 163(2) . .
N1B C13N C14N 175(3) . .
C13N C14N H14A 109.5 . .
C13N C14N H14B 109.5 . .
C13N C14N H14C 109.5 . .
H14A C14N H14B 109.5 . .
H14A C14N H14C 109.5 . .
H14B C14N H14C 109.5 . .
N1C Cu1C Br1 109.5(4) . .
N1C Cu1C Br2 108.6(4) . .
N1C Cu1C P2 117.1(4) . .
Br2 Cu1C Br1 98.00(13) . .
P2 Cu1C Br1 111.48(17) . .
P2 Cu1C Br2 110.57(16) . .
C11N N1C Cu1C 117.6(11) . .
C12N C11N N1C 175.5(16) . .
Cu1A Br1 Cu1A 75.82(4) . 2_655
Cu1A Br1 Cu1C 53.41(10) . .
Cu1A Br1 Cu2 105.63(4) . 2_655
Cu1B Br1 Cu1A 28.67(14) . .
Cu1B Br1 Cu1A 103.68(14) . 2_655
Cu1B Br1 Cu1C 31.02(18) . .
Cu1B Br1 Cu2 103.80(15) . 2_655
Cu1C Br1 Cu1A 114.50(9) . 2_655
Cu1C Br1 Cu2 77.19(10) . 2_655
Cu2 Br1 Cu1A 80.52(3) 2_655 2_655
Br1 Cu2 Cu3 120.41(4) 2_655 2_655
Br2 Cu2 Br1 96.81(3) 2_655 2_655
Br2 Cu2 Cu3 53.07(2) 2_655 2_655
Br3 Cu2 Br1 107.88(5) . 2_655
Br3 Cu2 Br2 101.14(4) . 2_655
Br3 Cu2 Cu3 126.01(5) . 2_655
Br3 Cu2 P2 105.91(5) . .
P1 Cu2 Br1 130.89(5) . 2_655
P1 Cu2 Br2 103.32(4) . 2_655
P1 Cu2 Br3 111.33(6) . .
P1 Cu2 Cu3 51.44(3) . 2_655
P1 Cu2 P2 50.56(4) . .
P2 Cu2 Br1 91.13(4) . 2_655
P2 Cu2 Br2 147.88(5) . 2_655
P2 Cu2 Cu3 96.29(4) . 2_655
Cu1C Br2 Cu2 77.52(10) . 2_655
Cu3 Br2 Cu1C 93.95(8) . .
Cu3 Br2 Cu2 69.79(3) . 2_655
Br4A Cu4A Cu5B 53.8(2) . .
Br1I Cu4A Cu5B 116.1(3) . .
Br1I Cu4A Br4A 94.1(2) . .
N4A Cu4A Cu5B 127.9(3) . .
N4A Cu4A Br4A 111.8(3) . .
N4A Cu4A Br1I 114.6(3) . .
P3 Cu4A Cu5B 62.9(2) . .
P3 Cu4A Br4A 116.6(2) . .
P3 Cu4A Br1I 117.8(2) . .
P3 Cu4A N4A 102.6(3) . .
Br4A Cu5B Cu4A 60.4(2) . .
Br4A Cu5B P3 110.1(3) . .
Br3 Cu5B Cu4A 164.8(4) . .
Br3 Cu5B Br4A 134.3(4) . .
Br3 Cu5B P3 115.6(4) . .
P3 Cu5B Cu4A 49.83(16) . .
Cu5B Br4A Cu4A 65.9(2) . .
Br1I Cu1I Br1I 180.0 . 7_655
Cu1I Br1I Cu4A 118.3(2) . .
Br4B Cu5A Cu4B 56.55(19) . .
Br4B Cu5A Br3 145.3(4) . .
Br3 Cu5A Cu4B 158.0(3) . .
P3 Cu5A Cu4B 49.27(14) . .
P3 Cu5A Br4B 105.1(3) . .
P3 Cu5A Br3 109.5(3) . .
N1X Cu4B Cu5A 76.6(10) . .
N1X Cu4B Br4B 28.6(11) . .
N1X Cu4B Br4C 17.0(12) . .
Br4B Cu4B Cu5A 51.98(18) . .
Br4C Cu4B Cu5A 67.3(2) . .
Br4C Cu4B Br4B 15.41(8) . .
N4A Cu4B Cu5A 120.5(3) . .
N4A Cu4B N1X 112.9(11) . .
N4A Cu4B Br4B 110.0(3) . .
N4A Cu4B Br4C 104.4(3) . .
N4A Cu4B N4B 99.8(4) . .
N4A Cu4B P3 114.3(2) . .
N4B Cu4B Cu5A 139.6(3) . .
N4B Cu4B N1X 86.9(12) . .
N4B Cu4B Br4B 115.0(3) . .
N4B Cu4B Br4C 103.0(3) . .
N4B Cu4B P3 113.7(3) . .
P3 Cu4B Cu5A 53.07(16) . .
P3 Cu4B N1X 123.2(9) . .
P3 Cu4B Br4B 104.31(13) . .
P3 Cu4B Br4C 119.18(14) . .
Br4B N1X Cu4B 86(2) . .
Br4C N1X Cu4B 89(3) . .
Br4C N1X Br4B 27.4(18) . .
Cu5A Br4B Cu4B 71.5(2) . .
N1X Br4B Cu5A 125.2(19) . .
N1X Br4B Cu4B 65.7(17) . .
Br4C Br4B Cu5A 143.0(7) . .
Br4C Br4B Cu4B 71.8(6) . .
Br4C Br4B N1X 29(2) . .
N1X Br4C Cu4B 74(3) . .
Br4B Br4C Cu4B 92.8(5) . .
Br4B Br4C N1X 124(4) . .
Cu2 Br3 Cu5A 106.64(18) . .
Cu5B Br3 Cu2 107.4(2) . .
Cu5B Br3 Cu5A 6.6(3) . .
Cu5B Br3 C22N 48.5(6) . .
N2 Br3 Cu2 5.6(15) . .
N2 Br3 Cu5B 105.5(14) . .
N2 Br3 Cu5A 105.4(14) . .
N2 Br3 C21N 136.7(19) . .
N2 Br3 C22N 146.6(16) . .
C21N Br3 Cu2 140.4(11) . .
C21N Br3 Cu5B 37.0(11) . .
C21N Br3 Cu5A 40.5(11) . .
C21N Br3 C22N 11.7(12) . .
C22N Br3 Cu2 151.1(6) . .
C22N Br3 Cu5A 51.5(6) . .
Br3 N2 C21N 24.2(11) . .
Br3 C21N N2 19.1(9) . .
Br3 C21N C22N 163.5(17) . .
N2 C21N C22N 171.1(16) . .
C21N C22N Br3 4.8(5) . .
Cu4B N4A Cu4A 16.18(13) . .
C41N N4A Cu4A 177.2(7) . .
C41N N4A Cu4B 165.3(9) . .
N4A C41N C42N 178.7(17) . .
C41N C42N H42A 109.5 . .
C41N C42N H42B 109.5 . .
C41N C42N H42C 109.5 . .
H42A C42N H42B 109.5 . .
H42A C42N H42C 109.5 . .
H42B C42N H42C 109.5 . .
C43N N4B Cu4B 174.3(10) . .
N4B C43N C44N 179.9(16) . .
C43N C44N H44A 109.5 . .
C43N C44N H44B 109.5 . .
C43N C44N H44C 109.5 . .
H44A C44N H44B 109.5 . .
H44A C44N H44C 109.5 . .
H44B C44N H44C 109.5 . .
Br2 Cu3 Cu2 57.14(3) . 2_655
Br2 Cu3 Cu3 151.00(2) . 2_655
Cu3 Cu3 Cu2 101.42(3) 2_655 2_655
N3 Cu3 Cu2 137.31(13) . 2_655
N3 Cu3 Br2 108.07(13) . .
N3 Cu3 Cu3 100.91(12) . 2_655
N3 Cu3 P1 111.84(13) . 2_655
N3 Cu3 P1 111.04(13) . .
P1 Cu3 Cu2 54.56(4) 2_655 2_655
P1 Cu3 Cu2 111.63(4) . 2_655
P1 Cu3 Br2 110.35(4) 2_655 .
P1 Cu3 Br2 109.88(4) . .
P1 Cu3 Cu3 57.84(4) 2_655 2_655
P1 Cu3 Cu3 56.57(4) . 2_655
P1 Cu3 P1 105.65(5) 2_655 .
C31N N3 Cu3 175.7(4) . .
N3 C31N C32N 179.3(6) . .
C31N C32N H32A 109.5 . .
C31N C32N H32B 109.5 . .
C31N C32N H32C 109.5 . .
H32A C32N H32B 109.5 . .
H32A C32N H32C 109.5 . .
H32B C32N H32C 109.5 . .
Cu3 P1 Cu2 74.00(4) 2_655 .
Cu3 P1 Cu2 121.95(5) . .
Cu3 P1 Cu3 65.59(4) 2_655 .
P2 P1 Cu2 67.22(5) . .
P2 P1 Cu3 129.44(7) . 2_655
P2 P1 Cu3 110.02(6) . .
C1 P1 Cu2 111.07(16) . .
C1 P1 Cu3 123.08(16) . 2_655
C1 P1 Cu3 125.45(17) . .
C1 P1 P2 100.87(17) . .
Cu1A P2 Cu1B 31.52(15) . .
Cu1A P2 Cu1C 59.32(13) . .
Cu1A P2 Cu2 89.37(5) . .
Cu1B P2 Cu1C 33.06(19) . .
Cu1B P2 Cu2 119.47(15) . .
Cu1C P2 Cu2 128.75(11) . .
P1 P2 Cu1A 131.04(7) . .
P1 P2 Cu1B 135.24(16) . .
P1 P2 Cu1C 106.93(12) . .
P1 P2 Cu2 62.21(5) . .
C2 P2 Cu1A 128.61(18) . .
C2 P2 Cu1B 117.0(2) . .
C2 P2 Cu1C 119.7(2) . .
C2 P2 Cu2 111.56(17) . .
C2 P2 P1 99.68(17) . .
Cu4A P3 Cu5B 67.2(2) . .
Cu4A P3 Cu5A 59.6(2) . .
Cu4A P3 Cu4B 18.05(10) . .
Cu5A P3 Cu5B 9.9(2) . .
Cu4B P3 Cu5B 85.21(18) . .
Cu4B P3 Cu5A 77.66(18) . .
C1 P3 Cu4A 123.0(2) . .
C1 P3 Cu5B 92.8(2) . .
C1 P3 Cu5A 102.3(2) . .
C1 P3 Cu4B 123.17(18) . .
C1 P3 C2 104.7(2) . .
C2 P3 Cu4A 129.6(2) . .
C2 P3 Cu5B 97.3(3) . .
C2 P3 Cu5A 97.5(3) . .
C2 P3 Cu4B 131.96(17) . .
P3 C1 P1 116.9(3) . .
C11 C1 P1 120.0(3) . .
C11 C1 P3 122.3(3) . .
C12 C11 C1 121.9(4) . .
C12 C11 C16 120.2(5) . .
C16 C11 C1 117.9(4) . .
C11 C12 C13 118.6(5) . .
C11 C12 C17 121.8(5) . .
C13 C12 C17 119.6(5) . .
C12 C13 H13 118.8 . .
C14 C13 C12 122.3(5) . .
C14 C13 H13 118.8 . .
C13 C14 C18 122.5(6) . .
C15 C14 C13 117.8(5) . .
C15 C14 C18 119.7(6) . .
C14 C15 H15 118.8 . .
C14 C15 C16 122.3(5) . .
C16 C15 H15 118.8 . .
C11 C16 C19 122.0(5) . .
C15 C16 C11 118.7(5) . .
C15 C16 C19 119.3(5) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
P3 C2 P2 117.8(3) . .
C21 C2 P2 119.8(4) . .
C21 C2 P3 122.0(4) . .
C22 C21 C2 119.3(6) . .
C22 C21 C26 118.7(6) . .
C26 C21 C2 122.0(5) . .
C21 C22 C27 120.0(6) . .
C23 C22 C21 120.6(8) . .
C23 C22 C27 119.4(7) . .
C22 C23 H23 119.2 . .
C22 C23 C24 121.5(7) . .
C24 C23 H23 119.2 . .
C23 C24 C28 121.5(8) . .
C25 C24 C23 117.2(6) . .
C25 C24 C28 121.2(9) . .
C24 C25 H25 118.9 . .
C26 C25 C24 122.1(8) . .
C26 C25 H25 118.9 . .
C21 C26 C29 122.3(6) . .
C25 C26 C21 119.9(7) . .
C25 C26 C29 117.8(7) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N1A 1.998(6) .
Cu1A Br1 2.5111(13) .
Cu1A Br1 2.5922(13) 2_655
Cu1A P2 2.2018(15) .
N1A C15N 1.128(9) .
C15N C16N 1.462(8) .
C16N H16A 0.9800 .
C16N H16B 0.9800 .
C16N H16C 0.9800 .
Cu1B N1B 2.07(3) .
Cu1B Br1 2.413(6) .
Cu1B P2 2.290(6) .
N1B C13N 1.26(3) .
C13N C14N 1.42(3) .
C14N H14A 0.9800 .
C14N H14B 0.9800 .
C14N H14C 0.9800 .
Cu1C N1C 2.306(16) .
Cu1C Br1 2.540(5) .
Cu1C Br2 2.526(5) .
Cu1C P2 2.376(4) .
N1C C11N 1.40(2) .
C11N C12N 1.12(2) .
C12N H12A 0.9800 .
C12N H12B 0.9800 .
C12N H12C 0.9800 .
Br1 Cu1A 2.5921(13) 2_655
Br1 Cu2 2.5582(11) 2_655
Cu2 Br1 2.5582(11) 2_655
Cu2 Br2 2.5542(10) 2_655
Cu2 Br3 2.519(2) .
Cu2 Cu3 2.8535(11) 2_655
Cu2 P1 2.4186(14) .
Cu2 P2 2.5207(14) .
Br2 Cu2 2.5542(10) 2_655
Br2 Cu3 2.4305(8) .
Cu4A Cu5B 2.642(8) .
Cu4A Br4A 2.516(6) .
Cu4A Br1I 2.493(6) .
Cu4A N4A 2.298(10) .
Cu4A P3 2.189(4) .
Cu5B Br4A 2.334(8) .
Cu5B Br3 2.166(7) .
Cu5B P3 2.551(8) .
Cu1I Br1I 2.226(4) .
Cu1I Br1I 2.226(4) 7_655
Cu5A Cu4B 2.861(7) .
Cu5A Br4B 2.377(8) .
Cu5A Br3 2.552(7) .
Cu5A P3 2.341(8) .
Cu4B N1X 2.30(4) .
Cu4B Br4B 2.517(5) .
Cu4B Br4C 2.395(3) .
Cu4B N4A 1.945(8) .
Cu4B N4B 2.080(9) .
Cu4B P3 2.2192(18) .
N1X Br4B 1.21(4) .
N1X Br4C 0.70(5) .
Br4B Br4C 0.670(4) .
Br3 N2 0.507(13) .
Br3 C21N 0.636(12) .
Br3 C22N 2.17(2) .
N2 C21N 1.063(18) .
C21N C22N 1.56(3) .
N4A C41N 1.140(14) .
C41N C42N 1.468(19) .
C42N H42A 0.9800 .
C42N H42B 0.9800 .
C42N H42C 0.9800 .
N4B C43N 1.137(13) .
C43N C44N 1.454(14) .
C44N H44A 0.9800 .
C44N H44B 0.9800 .
C44N H44C 0.9800 .
Cu3 Cu2 2.8535(11) 2_655
Cu3 Cu3 2.5325(13) 2_655
Cu3 N3 1.987(5) .
Cu3 P1 2.3211(12) 2_655
Cu3 P1 2.3543(13) .
N3 C31N 1.150(7) .
C31N C32N 1.444(8) .
C32N H32A 0.9800 .
C32N H32B 0.9800 .
C32N H32C 0.9800 .
P1 Cu3 2.3211(12) 2_655
P1 P2 2.1115(17) .
P1 C1 1.752(5) .
P2 C2 1.742(5) .
P3 C1 1.721(5) .
P3 C2 1.734(5) .
C1 C11 1.489(7) .
C11 C12 1.391(7) .
C11 C16 1.412(7) .
C12 C13 1.405(8) .
C12 C17 1.494(7) .
C13 H13 0.9500 .
C13 C14 1.387(8) .
C14 C15 1.381(9) .
C14 C18 1.503(9) .
C15 H15 0.9500 .
C15 C16 1.395(8) .
C16 C19 1.507(8) .
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 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C2 C21 1.485(7) .
C21 C22 1.391(9) .
C21 C26 1.413(9) .
C22 C23 1.374(11) .
C22 C27 1.513(12) .
C23 H23 0.9500 .
C23 C24 1.416(14) .
C24 C25 1.386(12) .
C24 C28 1.502(10) .
C25 H25 0.9500 .
C25 C26 1.381(9) .
C26 C29 1.468(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
