#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:25:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026312.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_7026312
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Qi, Hui-Ling'
'Huo, Li-Hua'
'Ng, Seik Weng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses and structures of copper(I) complexes based on Cu(n)X(n) (X =
 Br and I; n = 1, 2 and 4) units and bis(pyridyl) ligands with longer
 flexible spacer.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10038
_journal_page_last               10050
_journal_paper_doi               10.1039/c0dt00336k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C54 H48 Br2 Cu2 N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H52 Br2 Cl4 Cu2 N4 P2'
_chemical_formula_weight         1271.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.43(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                99.63(3)
_cell_formula_units_Z            2
_cell_length_a                   12.700(3)
_cell_length_b                   14.989(3)
_cell_length_c                   17.037(3)
_cell_measurement_reflns_used    13951
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     2793.1(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21619
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.7227
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+9.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                5847
_reflns_number_total             9777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00336k.txt
_cod_data_source_block           complex4
_cod_database_code               7026312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.28071(7) 0.75348(6) 0.34804(6) 0.0499(3) Uani 1 1 d .
Cu2 Cu 0.23510(7) 0.75821(6) 0.15625(6) 0.0507(3) Uani 1 1 d .
Br1 Br 0.10426(8) 0.63740(8) 0.19087(6) 0.0765(3) Uani 1 1 d .
Br2 Br 0.41003(9) 0.87003(8) 0.31006(7) 0.0448(4) Uani 1 1 d .
P1 P 0.36703(15) 0.65411(13) 0.39889(11) 0.0427(4) Uani 1 1 d .
P2 P 0.14392(15) 0.85318(13) 0.10183(12) 0.0443(4) Uani 1 1 d .
N1 N 0.2928(5) 0.6580(4) 0.0768(4) 0.0519(15) Uani 1 1 d .
N2 N 0.4701(5) 0.7689(5) 0.1261(5) 0.0646(18) Uani 1 1 d .
H2N H 0.4439 0.8100 0.1570 0.077 Uiso 1 1 calc R
N3 N 1.0551(5) 0.7327(5) 0.3877(5) 0.0624(17) Uani 1 1 d .
H3N H 1.0867 0.6921 0.3625 0.075 Uiso 1 1 calc R
N4 N 1.2207(5) 0.8523(4) 0.4251(4) 0.0506(14) Uani 1 1 d .
C1 C 0.2161(7) 0.5697(6) 0.0209(6) 0.069(2) Uani 1 1 d .
H1 H 0.1442 0.5550 0.0246 0.083 Uiso 1 1 calc R
C2 C 0.2381(9) 0.5008(7) -0.0405(7) 0.083(3) Uani 1 1 d .
H2 H 0.1818 0.4408 -0.0778 0.100 Uiso 1 1 calc R
C3 C 0.3408(9) 0.5193(7) -0.0473(6) 0.079(3) Uani 1 1 d .
H3 H 0.3561 0.4726 -0.0898 0.094 Uiso 1 1 calc R
C4 C 0.4236(8) 0.6077(7) 0.0088(6) 0.067(2) Uani 1 1 d .
H4 H 0.4962 0.6212 0.0061 0.081 Uiso 1 1 calc R
C5 C 0.3961(6) 0.6776(5) 0.0707(5) 0.0511(17) Uani 1 1 d .
C6 C 0.5900(7) 0.8024(6) 0.1374(6) 0.068(2) Uani 1 1 d .
H6A H 0.6148 0.8738 0.1625 0.081 Uiso 1 1 calc R
H6B H 0.5936 0.7804 0.0785 0.081 Uiso 1 1 calc R
C7 C 0.6754(6) 0.7678(5) 0.1970(6) 0.0557(19) Uani 1 1 d .
C8 C 0.7749(7) 0.7566(6) 0.1830(6) 0.059(2) Uani 1 1 d .
H8 H 0.7851 0.7640 0.1335 0.071 Uiso 1 1 calc R
C9 C 0.8587(7) 0.7347(6) 0.2409(6) 0.065(2) Uani 1 1 d .
H9 H 0.9252 0.7286 0.2302 0.078 Uiso 1 1 calc R
C10 C 0.8470(6) 0.7215(5) 0.3147(6) 0.0565(19) Uani 1 1 d .
C11 C 0.7447(7) 0.7300(6) 0.3261(6) 0.067(2) Uani 1 1 d .
H11 H 0.7326 0.7196 0.3741 0.081 Uiso 1 1 calc R
C12 C 0.6617(7) 0.7529(6) 0.2695(6) 0.067(2) Uani 1 1 d .
H12 H 0.5950 0.7587 0.2799 0.080 Uiso 1 1 calc R
C13 C 0.9357(7) 0.6939(6) 0.3762(6) 0.069(2) Uani 1 1 d .
H13A H 0.9313 0.7166 0.4347 0.083 Uiso 1 1 calc R
H13B H 0.9160 0.6227 0.3534 0.083 Uiso 1 1 calc R
C14 C 1.1197(6) 0.8278(5) 0.4351(5) 0.0508(17) Uani 1 1 d .
C15 C 1.0879(7) 0.8987(7) 0.4931(5) 0.065(2) Uani 1 1 d .
H15 H 1.0172 0.8822 0.4983 0.078 Uiso 1 1 calc R
C16 C 1.1621(9) 0.9915(7) 0.5412(6) 0.073(2) Uani 1 1 d .
H16 H 1.1430 1.0384 0.5807 0.088 Uiso 1 1 calc R
C17 C 1.2622(9) 1.0153(7) 0.5319(6) 0.080(3) Uani 1 1 d .
H17 H 1.3129 1.0787 0.5645 0.096 Uiso 1 1 calc R
C18 C 1.2898(7) 0.9457(6) 0.4742(5) 0.064(2) Uani 1 1 d .
H18 H 1.3599 0.9636 0.4684 0.076 Uiso 1 1 calc R
C19 C 0.2870(6) 0.5869(5) 0.4436(5) 0.0513(17) Uani 1 1 d .
C20 C 0.1687(6) 0.5381(6) 0.3922(5) 0.0585(19) Uani 1 1 d .
H20 H 0.1340 0.5415 0.3368 0.070 Uiso 1 1 calc R
C21 C 0.1031(8) 0.4853(7) 0.4226(7) 0.078(3) Uani 1 1 d .
H21 H 0.0246 0.4538 0.3879 0.093 Uiso 1 1 calc R
C22 C 0.1523(10) 0.4789(7) 0.5027(8) 0.086(3) Uani 1 1 d .
H22 H 0.1072 0.4424 0.5221 0.104 Uiso 1 1 calc R
C23 C 0.2657(10) 0.5247(7) 0.5548(6) 0.078(3) Uani 1 1 d .
H23 H 0.2981 0.5205 0.6101 0.094 Uiso 1 1 calc R
C24 C 0.3343(7) 0.5786(6) 0.5251(5) 0.065(2) Uani 1 1 d .
H24 H 0.4127 0.6092 0.5607 0.078 Uiso 1 1 calc R
C25 C 0.5081(6) 0.7165(5) 0.4903(5) 0.0491(17) Uani 1 1 d .
C26 C 0.5239(8) 0.8090(6) 0.5543(6) 0.076(3) Uani 1 1 d .
H26 H 0.4643 0.8380 0.5468 0.091 Uiso 1 1 calc R
C27 C 0.6261(10) 0.8569(7) 0.6278(7) 0.099(4) Uani 1 1 d .
H27 H 0.6346 0.9176 0.6703 0.119 Uiso 1 1 calc R
C28 C 0.7158(8) 0.8166(7) 0.6393(6) 0.089(3) Uani 1 1 d .
H28 H 0.7846 0.8497 0.6897 0.107 Uiso 1 1 calc R
C29 C 0.7051(7) 0.7284(7) 0.5776(6) 0.076(3) Uani 1 1 d .
H29 H 0.7670 0.7019 0.5848 0.091 Uiso 1 1 calc R
C30 C 0.6012(6) 0.6780(6) 0.5038(5) 0.063(2) Uani 1 1 d .
H30 H 0.5938 0.6170 0.4624 0.076 Uiso 1 1 calc R
C31 C 0.3946(6) 0.5565(5) 0.3189(4) 0.0443(16) Uani 1 1 d .
C32 C 0.4040(6) 0.4688(5) 0.3281(5) 0.0524(18) Uani 1 1 d .
H32 H 0.3928 0.4573 0.3759 0.063 Uiso 1 1 calc R
C33 C 0.4295(7) 0.3986(5) 0.2680(5) 0.060(2) Uani 1 1 d .
H33 H 0.4354 0.3403 0.2749 0.072 Uiso 1 1 calc R
C34 C 0.4461(8) 0.4166(6) 0.1969(6) 0.074(3) Uani 1 1 d .
H34 H 0.4645 0.3706 0.1562 0.089 Uiso 1 1 calc R
C35 C 0.4354(9) 0.5017(7) 0.1871(6) 0.075(2) Uani 1 1 d .
H35 H 0.4465 0.5129 0.1392 0.090 Uiso 1 1 calc R
C36 C 0.4084(7) 0.5716(6) 0.2460(5) 0.0570(19) Uani 1 1 d .
H36 H 0.3996 0.6285 0.2371 0.068 Uiso 1 1 calc R
C37 C 0.0452(6) 0.7902(5) -0.0156(5) 0.0465(16) Uani 1 1 d .
C38 C 0.0390(7) 0.8297(6) -0.0793(5) 0.0566(19) Uani 1 1 d .
H38 H 0.0862 0.8928 -0.0620 0.068 Uiso 1 1 calc R
C39 C -0.0361(7) 0.7774(6) -0.1687(5) 0.066(2) Uani 1 1 d .
H39 H -0.0375 0.8051 -0.2106 0.079 Uiso 1 1 calc R
C40 C -0.1074(8) 0.6863(7) -0.1948(6) 0.079(3) Uani 1 1 d .
H40 H -0.1572 0.6508 -0.2547 0.095 Uiso 1 1 calc R
C41 C -0.1052(8) 0.6468(7) -0.1316(7) 0.090(3) Uani 1 1 d .
H41 H -0.1565 0.5855 -0.1488 0.108 Uiso 1 1 calc R
C42 C -0.0284(7) 0.6963(6) -0.0434(6) 0.071(2) Uani 1 1 d .
H42 H -0.0258 0.6671 -0.0024 0.085 Uiso 1 1 calc R
C43 C 0.2364(6) 0.9610(5) 0.1044(4) 0.0473(16) Uani 1 1 d .
C44 C 0.3386(8) 0.9552(7) 0.0912(7) 0.078(3) Uani 1 1 d .
H44 H 0.3592 0.8973 0.0840 0.094 Uiso 1 1 calc R
C45 C 0.4101(9) 1.0345(8) 0.0887(9) 0.098(3) Uani 1 1 d .
H45 H 0.4776 1.0292 0.0795 0.118 Uiso 1 1 calc R
C46 C 0.3812(9) 1.1203(7) 0.0999(7) 0.085(3) Uani 1 1 d .
H46 H 0.4298 1.1737 0.0993 0.102 Uiso 1 1 calc R
C47 C 0.2822(8) 1.1278(6) 0.1119(6) 0.074(3) Uani 1 1 d .
H47 H 0.2627 1.1862 0.1186 0.089 Uiso 1 1 calc R
C48 C 0.2098(6) 1.0498(5) 0.1142(5) 0.0539(18) Uani 1 1 d .
H48 H 0.1420 1.0564 0.1224 0.065 Uiso 1 1 calc R
C49 C 0.0529(6) 0.9044(5) 0.1560(5) 0.0486(16) Uani 1 1 d .
C50 C -0.0462(7) 0.9247(6) 0.1119(6) 0.061(2) Uani 1 1 d .
H50 H -0.0727 0.9066 0.0500 0.073 Uiso 1 1 calc R
C51 C -0.1066(8) 0.9717(7) 0.1589(7) 0.077(3) Uani 1 1 d .
H51 H -0.1727 0.9853 0.1287 0.092 Uiso 1 1 calc R
C52 C -0.0684(9) 0.9980(7) 0.2499(7) 0.081(3) Uani 1 1 d .
H52 H -0.1087 1.0290 0.2817 0.097 Uiso 1 1 calc R
C53 C 0.0287(9) 0.9785(7) 0.2933(6) 0.079(3) Uani 1 1 d .
H53 H 0.0542 0.9971 0.3552 0.095 Uiso 1 1 calc R
C54 C 0.0905(8) 0.9326(6) 0.2496(5) 0.062(2) Uani 1 1 d .
H54 H 0.1566 0.9201 0.2813 0.075 Uiso 1 1 calc R
C55 C -0.240(2) 0.2207(16) 0.3636(14) 0.171(8) Uani 1 1 d .
H55A H -0.2293 0.2318 0.4252 0.206 Uiso 1 1 calc R
H55B H -0.2748 0.2694 0.3492 0.206 Uiso 1 1 calc R
C56 C 0.2084(14) 0.6735(11) -0.1605(9) 0.129(5) Uani 1 1 d .
H56A H 0.2012 0.6545 -0.1126 0.155 Uiso 1 1 calc R
H56B H 0.1386 0.6897 -0.1872 0.155 Uiso 1 1 calc R
Cl1 Cl -0.3289(8) 0.1182(10) 0.3027(7) 0.332(6) Uani 1 1 d .
Cl2 Cl -0.1072(7) 0.2442(4) 0.3601(4) 0.202(2) Uani 1 1 d .
Cl3 Cl 0.3217(6) 0.7720(5) -0.1177(5) 0.236(3) Uani 1 1 d .
Cl4 Cl 0.2192(6) 0.5798(5) -0.2374(3) 0.222(3) 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'
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'
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
N4 Cu1 P1 121.44(17) 1_455 .
N4 Cu1 Br2 100.29(18) 1_455 .
P1 Cu1 Br2 113.55(7) . .
N4 Cu1 Br1 108.84(16) 1_455 .
P1 Cu1 Br1 106.40(6) . .
Br2 Cu1 Br1 105.22(5) . .
N1 Cu2 P2 119.87(18) . .
N1 Cu2 Br1 98.84(18) . .
P2 Cu2 Br1 112.74(7) . .
N1 Cu2 Br2 108.97(16) . .
P2 Cu2 Br2 109.10(7) . .
Br1 Cu2 Br2 106.24(5) . .
Cu2 Br1 Cu1 73.70(5) . .
Cu1 Br2 Cu2 74.82(5) . .
C19 P1 C25 103.7(3) . .
C19 P1 C31 102.4(3) . .
C25 P1 C31 103.4(3) . .
C19 P1 Cu1 114.0(2) . .
C25 P1 Cu1 114.3(2) . .
C31 P1 Cu1 117.4(2) . .
C43 P2 C49 102.6(3) . .
C43 P2 C37 103.6(3) . .
C49 P2 C37 103.0(3) . .
C43 P2 Cu2 115.7(2) . .
C49 P2 Cu2 116.6(2) . .
C37 P2 Cu2 113.6(2) . .
C5 N1 C1 117.4(6) . .
C5 N1 Cu2 125.3(5) . .
C1 N1 Cu2 117.0(5) . .
C5 N2 C6 125.1(7) . .
C5 N2 H2N 117.5 . .
C6 N2 H2N 117.4 . .
C14 N3 C13 124.7(7) . .
C14 N3 H3N 117.7 . .
C13 N3 H3N 117.7 . .
C18 N4 C14 117.2(6) . .
C18 N4 Cu1 118.5(5) . 1_655
C14 N4 Cu1 124.1(5) . 1_655
N1 C1 C2 123.4(8) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 119.9(9) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.6(8) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.5(8) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 N2 115.8(6) . .
N1 C5 C4 121.2(7) . .
N2 C5 C4 123.0(7) . .
N2 C6 C7 115.5(7) . .
N2 C6 H6A 108.4 . .
C7 C6 H6A 108.4 . .
N2 C6 H6B 108.4 . .
C7 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
C12 C7 C8 117.6(8) . .
C12 C7 C6 122.2(7) . .
C8 C7 C6 120.0(8) . .
C9 C8 C7 121.2(8) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 121.7(7) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C11 116.3(8) . .
C9 C10 C13 122.0(7) . .
C11 C10 C13 121.6(8) . .
C12 C11 C10 122.3(8) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C7 120.8(8) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
N3 C13 C10 115.6(7) . .
N3 C13 H13A 108.4 . .
C10 C13 H13A 108.4 . .
N3 C13 H13B 108.4 . .
C10 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
N3 C14 N4 115.5(6) . .
N3 C14 C15 123.9(7) . .
N4 C14 C15 120.6(7) . .
C16 C15 C14 119.1(8) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 120.1(8) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 119.5(9) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
N4 C18 C17 123.4(8) . .
N4 C18 H18 118.3 . .
C17 C18 H18 118.3 . .
C24 C19 C20 117.0(8) . .
C24 C19 P1 124.7(6) . .
C20 C19 P1 118.2(6) . .
C21 C20 C19 120.9(8) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C20 120.4(9) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 121.0(9) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 119.7(9) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C19 C24 C23 121.0(8) . .
C19 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C30 C25 C26 117.1(7) . .
C30 C25 P1 124.9(5) . .
C26 C25 P1 118.0(6) . .
C27 C26 C25 120.7(8) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 C26 120.6(9) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 120.4(8) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.5(8) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C25 121.6(7) . .
C29 C30 H30 119.2 . .
C25 C30 H30 119.2 . .
C36 C31 C32 118.7(6) . .
C36 C31 P1 117.9(5) . .
C32 C31 P1 123.4(6) . .
C33 C32 C31 121.5(7) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C34 118.7(7) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 119.9(8) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 121.8(8) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C35 C36 C31 119.4(7) . .
C35 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
C38 C37 C42 117.7(7) . .
C38 C37 P2 123.9(5) . .
C42 C37 P2 118.4(6) . .
C37 C38 C39 121.6(7) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C40 C39 C38 120.1(9) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 119.2(8) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C42 C41 C40 121.3(9) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C37 120.0(9) . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
C44 C43 C48 116.7(7) . .
C44 C43 P2 118.8(6) . .
C48 C43 P2 124.4(6) . .
C45 C44 C43 121.1(8) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C46 C45 C44 120.0(9) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.2(9) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C46 C47 C48 120.7(8) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C47 C48 C43 121.3(7) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
C50 C49 C54 118.1(7) . .
C50 C49 P2 123.8(6) . .
C54 C49 P2 117.8(6) . .
C49 C50 C51 120.9(8) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C52 C51 C50 119.8(8) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C53 C52 C51 119.5(8) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 C54 122.5(9) . .
C52 C53 H53 118.7 . .
C54 C53 H53 118.7 . .
C53 C54 C49 119.2(8) . .
C53 C54 H54 120.4 . .
C49 C54 H54 120.4 . .
Cl1 C55 Cl2 119.1(12) . .
Cl1 C55 H55A 107.5 . .
Cl2 C55 H55A 107.5 . .
Cl1 C55 H55B 107.5 . .
Cl2 C55 H55B 107.5 . .
H55A C55 H55B 107.0 . .
Cl4 C56 Cl3 112.3(10) . .
Cl4 C56 H56A 109.1 . .
Cl3 C56 H56A 109.1 . .
Cl4 C56 H56B 109.1 . .
Cl3 C56 H56B 109.1 . .
H56A C56 H56B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.067(6) 1_455
Cu1 P1 2.223(2) .
Cu1 Br2 2.5663(17) .
Cu1 Br1 2.688(2) .
Cu2 N1 2.081(6) .
Cu2 P2 2.223(2) .
Cu2 Br1 2.5822(16) .
Cu2 Br2 2.637(2) .
P1 C19 1.803(8) .
P1 C25 1.814(7) .
P1 C31 1.825(7) .
P2 C43 1.812(8) .
P2 C49 1.814(7) .
P2 C37 1.820(7) .
N1 C5 1.338(9) .
N1 C1 1.342(10) .
N2 C5 1.358(10) .
N2 C6 1.452(10) .
N2 H2N 0.8600 .
N3 C14 1.350(9) .
N3 C13 1.457(10) .
N3 H3N 0.8600 .
N4 C18 1.349(10) .
N4 C14 1.352(9) .
N4 Cu1 2.067(6) 1_655
C1 C2 1.354(12) .
C1 H1 0.9300 .
C2 C3 1.337(13) .
C2 H2 0.9300 .
C3 C4 1.371(13) .
C3 H3 0.9300 .
C4 C5 1.408(10) .
C4 H4 0.9300 .
C6 C7 1.520(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.379(11) .
C7 C8 1.383(10) .
C8 C9 1.371(11) .
C8 H8 0.9300 .
C9 C10 1.381(11) .
C9 H9 0.9300 .
C10 C11 1.392(10) .
C10 C13 1.493(11) .
C11 C12 1.363(12) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.414(10) .
C15 C16 1.362(12) .
C15 H15 0.9300 .
C16 C17 1.334(13) .
C16 H16 0.9300 .
C17 C18 1.366(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.386(10) .
C19 C20 1.402(10) .
C20 C21 1.377(12) .
C20 H20 0.9300 .
C21 C22 1.353(14) .
C21 H21 0.9300 .
C22 C23 1.349(14) .
C22 H22 0.9300 .
C23 C24 1.401(12) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.388(10) .
C25 C26 1.402(10) .
C26 C27 1.368(12) .
C26 H26 0.9300 .
C27 C28 1.367(14) .
C27 H27 0.9300 .
C28 C29 1.357(12) .
C28 H28 0.9300 .
C29 C30 1.386(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.388(10) .
C31 C32 1.391(9) .
C32 C33 1.378(10) .
C32 H32 0.9300 .
C33 C34 1.389(12) .
C33 H33 0.9300 .
C34 C35 1.361(12) .
C34 H34 0.9300 .
C35 C36 1.375(11) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.380(10) .
C37 C42 1.393(10) .
C38 C39 1.390(10) .
C38 H38 0.9300 .
C39 C40 1.354(13) .
C39 H39 0.9300 .
C40 C41 1.379(14) .
C40 H40 0.9300 .
C41 C42 1.378(13) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.397(11) .
C43 C48 1.400(9) .
C44 C45 1.390(13) .
C44 H44 0.9300 .
C45 C46 1.368(13) .
C45 H45 0.9300 .
C46 C47 1.352(13) .
C46 H46 0.9300 .
C47 C48 1.381(11) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.388(10) .
C49 C54 1.407(10) .
C50 C51 1.390(11) .
C50 H50 0.9300 .
C51 C52 1.369(13) .
C51 H51 0.9300 .
C52 C53 1.357(13) .
C52 H52 0.9300 .
C53 C54 1.366(12) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 Cl1 1.55(2) .
C55 Cl2 1.69(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 Cl4 1.649(14) .
C56 Cl3 1.654(16) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Br2 0.86 2.67 3.402(7) 143.5 .
N3 H3N Br1 0.86 2.87 3.500(7) 131.8 1_655
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
N1 Cu2 Br1 Cu1 113.77(16) .
P2 Cu2 Br1 Cu1 -118.51(7) .
Br2 Cu2 Br1 Cu1 0.94(4) .
N4 Cu1 Br1 Cu2 105.80(19) 1_455
P1 Cu1 Br1 Cu2 -121.74(7) .
Br2 Cu1 Br1 Cu2 -0.96(4) .
N4 Cu1 Br2 Cu2 -111.99(16) 1_455
P1 Cu1 Br2 Cu2 116.90(7) .
Br1 Cu1 Br2 Cu2 0.94(4) .
N1 Cu2 Br2 Cu1 -106.61(19) .
P2 Cu2 Br2 Cu1 120.82(7) .
Br1 Cu2 Br2 Cu1 -0.98(4) .
N4 Cu1 P1 C19 50.4(3) 1_455
Br2 Cu1 P1 C19 170.0(3) .
Br1 Cu1 P1 C19 -74.7(3) .
N4 Cu1 P1 C25 -68.6(3) 1_455
Br2 Cu1 P1 C25 51.0(3) .
Br1 Cu1 P1 C25 166.3(3) .
N4 Cu1 P1 C31 170.0(3) 1_455
Br2 Cu1 P1 C31 -70.3(3) .
Br1 Cu1 P1 C31 45.0(3) .
N1 Cu2 P2 C43 -80.6(3) .
Br1 Cu2 P2 C43 163.8(2) .
Br2 Cu2 P2 C43 46.0(3) .
N1 Cu2 P2 C49 158.6(3) .
Br1 Cu2 P2 C49 43.0(3) .
Br2 Cu2 P2 C49 -74.8(3) .
N1 Cu2 P2 C37 39.1(3) .
Br1 Cu2 P2 C37 -76.6(3) .
Br2 Cu2 P2 C37 165.6(3) .
P2 Cu2 N1 C5 88.0(6) .
Br1 Cu2 N1 C5 -149.2(6) .
Br2 Cu2 N1 C5 -38.6(6) .
P2 Cu2 N1 C1 -85.3(6) .
Br1 Cu2 N1 C1 37.4(6) .
Br2 Cu2 N1 C1 148.1(6) .
C5 N1 C1 C2 -0.3(13) .
Cu2 N1 C1 C2 173.6(8) .
N1 C1 C2 C3 0.3(16) .
C1 C2 C3 C4 0.7(16) .
C2 C3 C4 C5 -1.7(14) .
C1 N1 C5 N2 177.9(7) .
Cu2 N1 C5 N2 4.6(9) .
C1 N1 C5 C4 -0.8(11) .
Cu2 N1 C5 C4 -174.1(5) .
C6 N2 C5 N1 173.4(7) .
C6 N2 C5 C4 -7.9(12) .
C3 C4 C5 N1 1.7(12) .
C3 C4 C5 N2 -176.9(8) .
C5 N2 C6 C7 -78.3(10) .
N2 C6 C7 C12 -32.7(11) .
N2 C6 C7 C8 151.8(7) .
C12 C7 C8 C9 -2.1(11) .
C6 C7 C8 C9 173.6(8) .
C7 C8 C9 C10 0.9(12) .
C8 C9 C10 C11 1.0(12) .
C8 C9 C10 C13 177.6(8) .
C9 C10 C11 C12 -1.9(12) .
C13 C10 C11 C12 -178.5(8) .
C10 C11 C12 C7 0.8(13) .
C8 C7 C12 C11 1.2(12) .
C6 C7 C12 C11 -174.4(8) .
C14 N3 C13 C10 72.7(11) .
C9 C10 C13 N3 32.8(11) .
C11 C10 C13 N3 -150.8(8) .
C13 N3 C14 N4 -169.1(7) .
C13 N3 C14 C15 12.0(12) .
C18 N4 C14 N3 -177.4(7) .
Cu1 N4 C14 N3 -2.6(9) 1_655
C18 N4 C14 C15 1.6(10) .
Cu1 N4 C14 C15 176.4(5) 1_655
N3 C14 C15 C16 176.7(8) .
N4 C14 C15 C16 -2.2(12) .
C14 C15 C16 C17 1.5(14) .
C15 C16 C17 C18 -0.4(15) .
C14 N4 C18 C17 -0.5(12) .
Cu1 N4 C18 C17 -175.6(7) 1_655
C16 C17 C18 N4 -0.2(15) .
C25 P1 C19 C24 -7.5(7) .
C31 P1 C19 C24 99.8(7) .
Cu1 P1 C19 C24 -132.3(6) .
C25 P1 C19 C20 173.4(6) .
C31 P1 C19 C20 -79.4(6) .
Cu1 P1 C19 C20 48.5(6) .
C24 C19 C20 C21 0.5(11) .
P1 C19 C20 C21 179.8(7) .
C19 C20 C21 C22 -0.5(14) .
C20 C21 C22 C23 0.7(15) .
C21 C22 C23 C24 -0.9(15) .
C20 C19 C24 C23 -0.8(11) .
P1 C19 C24 C23 -180.0(6) .
C22 C23 C24 C19 1.0(14) .
C19 P1 C25 C30 90.0(7) .
C31 P1 C25 C30 -16.6(8) .
Cu1 P1 C25 C30 -145.4(6) .
C19 P1 C25 C26 -87.5(7) .
C31 P1 C25 C26 165.9(7) .
Cu1 P1 C25 C26 37.1(8) .
C30 C25 C26 C27 -1.7(14) .
P1 C25 C26 C27 176.0(9) .
C25 C26 C27 C28 1.4(18) .
C26 C27 C28 C29 0.4(19) .
C27 C28 C29 C30 -1.7(17) .
C28 C29 C30 C25 1.3(15) .
C26 C25 C30 C29 0.4(13) .
P1 C25 C30 C29 -177.1(7) .
C19 P1 C31 C36 152.7(6) .
C25 P1 C31 C36 -99.7(6) .
Cu1 P1 C31 C36 27.1(6) .
C19 P1 C31 C32 -28.3(7) .
C25 P1 C31 C32 79.3(6) .
Cu1 P1 C31 C32 -153.9(5) .
C36 C31 C32 C33 1.6(11) .
P1 C31 C32 C33 -177.4(6) .
C31 C32 C33 C34 0.1(12) .
C32 C33 C34 C35 -1.0(13) .
C33 C34 C35 C36 0.1(15) .
C34 C35 C36 C31 1.6(14) .
C32 C31 C36 C35 -2.5(11) .
P1 C31 C36 C35 176.6(7) .
C43 P2 C37 C38 -8.3(7) .
C49 P2 C37 C38 98.4(7) .
Cu2 P2 C37 C38 -134.6(6) .
C43 P2 C37 C42 171.5(6) .
C49 P2 C37 C42 -81.9(7) .
Cu2 P2 C37 C42 45.2(7) .
C42 C37 C38 C39 -1.3(11) .
P2 C37 C38 C39 178.4(6) .
C37 C38 C39 C40 1.4(12) .
C38 C39 C40 C41 0.7(14) .
C39 C40 C41 C42 -2.9(16) .
C40 C41 C42 C37 3.1(15) .
C38 C37 C42 C41 -0.9(13) .
P2 C37 C42 C41 179.3(7) .
C49 P2 C43 C44 162.5(6) .
C37 P2 C43 C44 -90.6(7) .
Cu2 P2 C43 C44 34.4(7) .
C49 P2 C43 C48 -21.0(7) .
C37 P2 C43 C48 86.0(6) .
Cu2 P2 C43 C48 -149.1(5) .
C48 C43 C44 C45 0.4(13) .
P2 C43 C44 C45 177.2(8) .
C43 C44 C45 C46 0.5(17) .
C44 C45 C46 C47 -1.1(18) .
C45 C46 C47 C48 0.9(16) .
C46 C47 C48 C43 0.1(13) .
C44 C43 C48 C47 -0.7(11) .
P2 C43 C48 C47 -177.3(6) .
C43 P2 C49 C50 83.3(7) .
C37 P2 C49 C50 -24.1(7) .
Cu2 P2 C49 C50 -149.2(6) .
C43 P2 C49 C54 -91.3(6) .
C37 P2 C49 C54 161.3(6) .
Cu2 P2 C49 C54 36.2(7) .
C54 C49 C50 C51 0.1(12) .
P2 C49 C50 C51 -174.5(6) .
C49 C50 C51 C52 -0.4(14) .
C50 C51 C52 C53 0.6(15) .
C51 C52 C53 C54 -0.5(16) .
C52 C53 C54 C49 0.2(15) .
C50 C49 C54 C53 -0.1(12) .
P2 C49 C54 C53 174.9(7) .
