#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:08:17 +0100 (vie 25 de mar de 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001739.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_7001739
loop_
_publ_author_name
'Zueva, Ekaterina M.'
'Petrova, Maria M.'
'Herchel, Radovan'
'Trávníček, Zdeněk'
'Raptis, Raphael G.'
'Mathivathanan, Logesh'
'McGrady, John E.'
_publ_section_title
;
 Electronic structure and magnetic properties of a trigonal prismatic
 CuII6 cluster
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              5924
_journal_page_last               5932
_journal_paper_doi               10.1039/b907805c
_journal_year                    2009
_chemical_formula_sum            'C103 H80 Br9 Cl6 Cu6 N19 O2 P2'
_chemical_formula_weight         2990.92
_chemical_name_common            Br,Br-cage
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.005(3)
_cell_length_b                   21.971(3)
_cell_length_c                   26.499(4)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      51.589
_cell_measurement_theta_min      5.389
_cell_volume                     11054(3)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker AXS SMART 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41800
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.619
_exptl_absorpt_correction_T_max  0.16245
_exptl_absorpt_correction_T_min  0.09938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+19.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7534
_reflns_number_total             13421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907805c.txt
_cod_data_source_block           rgr2682t
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001739
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
Br1 Br 0.69879(4) -0.00325(4) 0.05031(3) 0.0868(3) Uani 1 1 d . . .
Br2 Br 0.21762(3) -0.01723(3) 0.29746(3) 0.06262(19) Uani 1 1 d . . .
Br3 Br 0.46267(5) 0.43557(3) 0.17539(5) 0.1167(4) Uani 1 1 d . . .
Br4 Br 0.5000 -0.21415(3) 0.2500 0.0695(3) Uani 1 2 d S . .
Br5 Br 0.17505(3) 0.32091(4) 0.31730(3) 0.0827(2) Uani 1 1 d . . .
C1 C 0.3471(3) 0.0025(2) 0.2452(2) 0.0451(12) Uani 1 1 d . . .
H1A H 0.3582 -0.0387 0.2431 0.054 Uiso 1 1 calc R . .
C2 C 0.2894(2) 0.0258(2) 0.2671(2) 0.0405(11) Uani 1 1 d . . .
C3 C 0.2949(3) 0.0882(2) 0.2628(2) 0.0463(13) Uani 1 1 d . . .
H3A H 0.2635 0.1165 0.2751 0.056 Uiso 1 1 calc R . .
C4 C 0.4134(3) 0.3132(2) 0.1972(3) 0.0618(17) Uani 1 1 d . . .
H4A H 0.3687 0.3259 0.2058 0.074 Uiso 1 1 calc R . .
C5 C 0.4668(3) 0.3512(2) 0.1837(3) 0.0638(18) Uani 1 1 d . . .
C6 C 0.5228(3) 0.3139(2) 0.1751(3) 0.0610(17) Uani 1 1 d . . .
H6A H 0.5671 0.3267 0.1659 0.073 Uiso 1 1 calc R . .
C7 C 0.6380(3) 0.0964(3) 0.1077(2) 0.0539(14) Uani 1 1 d . . .
H7A H 0.6681 0.1261 0.0959 0.065 Uiso 1 1 calc R . .
C8 C 0.6388(3) 0.0354(3) 0.0952(2) 0.0542(14) Uani 1 1 d . . .
C9 C 0.5875(3) 0.0093(2) 0.1216(2) 0.0556(15) Uani 1 1 d . . .
H9A H 0.5763 -0.0320 0.1212 0.067 Uiso 1 1 calc R . .
C10 C 0.6936(3) 0.2524(2) 0.1577(2) 0.0453(13) Uani 1 1 d . . .
C11 C 0.6841(3) 0.2650(3) 0.1036(2) 0.0579(15) Uani 1 1 d . . .
C12 C 0.6190(4) 0.2556(3) 0.0782(3) 0.0699(18) Uani 1 1 d . . .
H12A H 0.5829 0.2377 0.0955 0.084 Uiso 1 1 calc R . .
C13 C 0.6068(5) 0.2718(4) 0.0292(3) 0.094(2) Uani 1 1 d . . .
H13A H 0.5633 0.2636 0.0132 0.112 Uiso 1 1 calc R . .
C14 C 0.6591(6) 0.3006(5) 0.0028(3) 0.106(3) Uani 1 1 d . . .
H14A H 0.6503 0.3142 -0.0301 0.127 Uiso 1 1 calc R . .
C15 C 0.7244(6) 0.3085(5) 0.0269(3) 0.109(3) Uani 1 1 d . . .
H15A H 0.7606 0.3260 0.0094 0.131 Uiso 1 1 calc R . .
C16 C 0.7371(4) 0.2907(4) 0.0766(3) 0.083(2) Uani 1 1 d . . .
H16A H 0.7817 0.2961 0.0919 0.100 Uiso 1 1 calc R . .
C17 C 0.4882(2) -0.0909(2) 0.2082(2) 0.0411(12) Uani 1 1 d . . .
C18 C 0.4705(3) -0.1045(2) 0.1552(2) 0.0458(13) Uani 1 1 d . . .
C19 C 0.4213(3) -0.0686(3) 0.1284(2) 0.0550(15) Uani 1 1 d . . .
H19A H 0.3988 -0.0370 0.1446 0.066 Uiso 1 1 calc R . .
C20 C 0.4055(4) -0.0797(3) 0.0773(3) 0.0704(18) Uani 1 1 d . . .
H20A H 0.3730 -0.0552 0.0596 0.085 Uiso 1 1 calc R . .
C21 C 0.4378(5) -0.1267(4) 0.0531(3) 0.087(2) Uani 1 1 d . . .
H21A H 0.4268 -0.1342 0.0192 0.104 Uiso 1 1 calc R . .
C22 C 0.4863(4) -0.1626(3) 0.0790(3) 0.082(2) Uani 1 1 d . . .
H22A H 0.5082 -0.1943 0.0625 0.099 Uiso 1 1 calc R . .
C23 C 0.5027(3) -0.1516(3) 0.1299(3) 0.0588(15) Uani 1 1 d . . .
H23A H 0.5357 -0.1760 0.1472 0.071 Uiso 1 1 calc R . .
C24 C 0.2736(2) 0.2521(2) 0.2602(2) 0.0448(13) Uani 1 1 d . . .
C25 C 0.2552(3) 0.2736(2) 0.3069(2) 0.0523(15) Uani 1 1 d . . .
C26 C 0.2392(3) 0.2603(3) 0.2089(2) 0.0510(14) Uani 1 1 d . . .
C27 C 0.2316(3) 0.2112(3) 0.1761(3) 0.0690(18) Uani 1 1 d . . .
H27A H 0.2470 0.1729 0.1865 0.083 Uiso 1 1 calc R . .
C28 C 0.2015(4) 0.2184(4) 0.1282(3) 0.086(2) Uani 1 1 d . . .
H28A H 0.1963 0.1850 0.1068 0.103 Uiso 1 1 calc R . .
C29 C 0.1794(4) 0.2743(5) 0.1122(3) 0.094(3) Uani 1 1 d . . .
H29A H 0.1588 0.2792 0.0799 0.113 Uiso 1 1 calc R . .
C30 C 0.1878(4) 0.3234(4) 0.1439(4) 0.089(3) Uani 1 1 d . . .
H30A H 0.1740 0.3618 0.1326 0.106 Uiso 1 1 calc R . .
C31 C 0.2164(3) 0.3167(3) 0.1921(3) 0.0718(19) Uani 1 1 d . . .
H31A H 0.2203 0.3502 0.2135 0.086 Uiso 1 1 calc R . .
C32 C 0.0969(3) 0.0133(3) 0.0809(3) 0.0599(16) Uani 1 1 d . . .
C33 C 0.1132(4) 0.0412(4) 0.1258(3) 0.091(3) Uani 1 1 d . . .
H33A H 0.0911 0.0776 0.1334 0.110 Uiso 1 1 calc R . .
C34 C 0.1619(5) 0.0164(5) 0.1603(3) 0.112(3) Uani 1 1 d . . .
H34A H 0.1718 0.0355 0.1911 0.134 Uiso 1 1 calc R . .
C35 C 0.1946(5) -0.0355(5) 0.1488(4) 0.109(3) Uani 1 1 d . . .
H35A H 0.2280 -0.0522 0.1714 0.131 Uiso 1 1 calc R . .
C36 C 0.1795(6) -0.0630(5) 0.1052(5) 0.143(5) Uani 1 1 d . . .
H36A H 0.2031 -0.0987 0.0976 0.172 Uiso 1 1 calc R . .
C37 C 0.1292(5) -0.0399(4) 0.0701(4) 0.112(3) Uani 1 1 d . . .
H37A H 0.1181 -0.0606 0.0402 0.134 Uiso 1 1 calc R . .
C38 C 0.0851(3) 0.1020(3) 0.0012(2) 0.0599(16) Uani 1 1 d . . .
C39 C 0.1565(4) 0.1089(4) 0.0085(3) 0.087(2) Uani 1 1 d . . .
H39A H 0.1811 0.0850 0.0323 0.105 Uiso 1 1 calc R . .
C40 C 0.1921(5) 0.1511(5) -0.0193(4) 0.122(4) Uani 1 1 d . . .
H40A H 0.2407 0.1548 -0.0146 0.146 Uiso 1 1 calc R . .
C41 C 0.1568(5) 0.1878(5) -0.0537(4) 0.117(3) Uani 1 1 d . . .
H41A H 0.1809 0.2169 -0.0717 0.140 Uiso 1 1 calc R . .
C42 C 0.0858(5) 0.1810(4) -0.0612(4) 0.107(3) Uani 1 1 d . . .
H42A H 0.0611 0.2056 -0.0844 0.128 Uiso 1 1 calc R . .
C43 C 0.0510(4) 0.1380(4) -0.0347(3) 0.090(2) Uani 1 1 d . . .
H43A H 0.0029 0.1329 -0.0410 0.108 Uiso 1 1 calc R . .
C44 C -0.0269(3) 0.0895(3) 0.0703(2) 0.0557(15) Uani 1 1 d . . .
C45 C -0.0122(3) 0.1470(3) 0.0900(2) 0.0623(16) Uani 1 1 d . . .
H45A H 0.0299 0.1662 0.0829 0.075 Uiso 1 1 calc R . .
C46 C -0.0596(5) 0.1756(3) 0.1198(3) 0.080(2) Uani 1 1 d . . .
H46A H -0.0491 0.2138 0.1331 0.096 Uiso 1 1 calc R . .
C47 C -0.1220(5) 0.1481(4) 0.1299(3) 0.087(2) Uani 1 1 d . . .
H47A H -0.1538 0.1678 0.1500 0.105 Uiso 1 1 calc R . .
C48 C -0.1378(4) 0.0921(4) 0.1106(3) 0.082(2) Uani 1 1 d . . .
H48A H -0.1808 0.0741 0.1170 0.098 Uiso 1 1 calc R . .
C49 C -0.0902(4) 0.0619(3) 0.0817(3) 0.0712(19) Uani 1 1 d . . .
H49A H -0.1004 0.0229 0.0698 0.085 Uiso 1 1 calc R . .
C50 C 0.4041(7) 0.1034(6) 0.0709(5) 0.173(6) Uani 1 1 d . . .
H50A H 0.4332 0.1151 0.1002 0.207 Uiso 1 1 calc R . .
H50B H 0.4269 0.0690 0.0554 0.207 Uiso 1 1 calc R . .
C51 C 0.0359(5) 0.0900(5) 0.2519(5) 0.127(4) Uani 1 1 d . . .
H51A H 0.0510 0.0535 0.2349 0.152 Uiso 1 1 calc R . .
H51C H 0.0487 0.0846 0.2875 0.152 Uiso 1 1 calc R . .
C52 C 0.5000 -0.1284(3) 0.2500 0.0475(19) Uani 1 2 d S . .
Cl1 Cl 0.32230(15) 0.07807(14) 0.09219(11) 0.1267(9) Uani 1 1 d . . .
Cl2 Cl 0.4036(3) 0.1578(3) 0.03227(19) 0.237(2) Uani 1 1 d . . .
Cl3 Cl 0.0785(3) 0.1380(2) 0.23463(15) 0.208(2) Uani 1 1 d . . .
Cu1 Cu 0.47677(3) 0.05061(2) 0.19481(2) 0.03787(15) Uani 1 1 d . . .
Cu2 Cu 0.39742(3) 0.17830(2) 0.21956(2) 0.03877(15) Uani 1 1 d . . .
Cu3 Cu 0.55103(3) 0.17848(3) 0.17180(2) 0.03957(16) Uani 1 1 d . . .
N1 N 0.3855(2) 0.04834(18) 0.22710(17) 0.0423(10) Uani 1 1 d . . .
N2 N 0.3534(2) 0.10130(17) 0.23793(17) 0.0408(10) Uani 1 1 d . . .
N3 N 0.4352(2) 0.25529(18) 0.19602(18) 0.0473(11) Uani 1 1 d . . .
N4 N 0.5035(2) 0.25608(18) 0.18215(19) 0.0474(11) Uani 1 1 d . . .
N5 N 0.5868(2) 0.10540(18) 0.13950(18) 0.0448(10) Uani 1 1 d . . .
N6 N 0.5555(2) 0.05135(19) 0.14841(17) 0.0452(10) Uani 1 1 d . . .
N7 N 0.4935(2) -0.03257(17) 0.22470(16) 0.0392(9) Uani 1 1 d . . .
N8 N 0.3340(2) 0.22030(18) 0.26678(18) 0.0428(10) Uani 1 1 d . . .
N9 N 0.6465(2) 0.21960(18) 0.18356(17) 0.0418(10) Uani 1 1 d . . .
N10 N 0.0000 0.0000 0.0000 0.095(3) Uani 1 2 d S . .
O1 O 0.46844(15) 0.13567(14) 0.18659(13) 0.0385(8) Uani 1 1 d . . .
P1 P 0.03625(9) 0.04759(7) 0.03534(7) 0.0578(4) 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'
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'
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
_geom_angle_publ_flag
N1 C1 C2 109.2(4) . . ?
N1 C1 H1A 125.4 . . ?
C2 C1 H1A 125.4 . . ?
C1 C2 C3 105.9(4) . . ?
C1 C2 Br2 127.5(4) . . ?
C3 C2 Br2 126.6(4) . . ?
N2 C3 C2 108.6(4) . . ?
N2 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
N3 C4 C5 109.7(5) . . ?
N3 C4 H4A 125.1 . . ?
C5 C4 H4A 125.1 . . ?
C6 C5 C4 105.6(5) . . ?
C6 C5 Br3 127.1(4) . . ?
C4 C5 Br3 127.3(4) . . ?
N4 C6 C5 109.0(5) . . ?
N4 C6 H6A 125.5 . . ?
C5 C6 H6A 125.5 . . ?
N5 C7 C8 108.1(5) . . ?
N5 C7 H7A 125.9 . . ?
C8 C7 H7A 125.9 . . ?
C9 C8 C7 105.8(5) . . ?
C9 C8 Br1 127.2(4) . . ?
C7 C8 Br1 127.0(4) . . ?
N6 C9 C8 109.7(5) . . ?
N6 C9 H9A 125.1 . . ?
C8 C9 H9A 125.1 . . ?
N9 C10 C25 107.1(5) . 2_655 ?
N9 C10 C11 122.6(5) . . ?
C25 C10 C11 130.1(5) 2_655 . ?
C16 C11 C12 117.4(7) . . ?
C16 C11 C10 121.6(6) . . ?
C12 C11 C10 120.9(6) . . ?
C13 C12 C11 122.3(7) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 118.1(8) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 121.3(8) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C11 C16 C15 120.5(8) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
N7 C17 C52 107.3(5) . . ?
N7 C17 C18 120.8(4) . . ?
C52 C17 C18 131.8(5) . . ?
C23 C18 C19 118.4(6) . . ?
C23 C18 C17 121.8(5) . . ?
C19 C18 C17 119.8(5) . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C18 C23 C22 120.8(6) . . ?
C18 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
N8 C24 C25 108.0(5) . . ?
N8 C24 C26 121.1(5) . . ?
C25 C24 C26 130.9(5) . . ?
C24 C25 C10 106.8(4) . 2_655 ?
C24 C25 Br5 124.0(4) . . ?
C10 C25 Br5 129.2(5) 2_655 . ?
C31 C26 C27 118.1(6) . . ?
C31 C26 C24 121.4(6) . . ?
C27 C26 C24 120.5(5) . . ?
C28 C27 C26 121.1(7) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 120.1(8) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 119.4(8) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C26 120.1(7) . . ?
C30 C31 H31A 119.9 . . ?
C26 C31 H31A 119.9 . . ?
C37 C32 C33 118.9(7) . . ?
C37 C32 P1 120.1(6) . . ?
C33 C32 P1 120.9(5) . . ?
C32 C33 C34 121.4(8) . . ?
C32 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C35 C34 C33 119.2(9) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C36 C35 C34 120.1(8) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 122.0(9) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C32 C37 C36 118.3(8) . . ?
C32 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
C39 C38 C43 117.8(7) . . ?
C39 C38 P1 122.5(5) . . ?
C43 C38 P1 119.7(5) . . ?
C38 C39 C40 120.3(8) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C41 C40 C39 120.9(9) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C42 119.0(9) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C43 C42 C41 119.9(8) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C38 122.0(8) . . ?
C42 C43 H43A 119.0 . . ?
C38 C43 H43A 119.0 . . ?
C45 C44 C49 118.5(6) . . ?
C45 C44 P1 122.0(5) . . ?
C49 C44 P1 119.3(5) . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C47 C46 C45 120.4(7) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.8 . . ?
C48 C49 C44 120.2(7) . . ?
C48 C49 H49A 119.9 . . ?
C44 C49 H49A 119.9 . . ?
Cl2 C50 Cl1 117.8(8) . . ?
Cl2 C50 H50A 107.8 . . ?
Cl1 C50 H50A 107.8 . . ?
Cl2 C50 H50B 107.9 . . ?
Cl1 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
C51 C51 Cl3 124.0(8) 2 . ?
C51 C51 H51A 106.3 2 . ?
Cl3 C51 H51A 106.3 . . ?
C51 C51 H51C 106.3 2 . ?
Cl3 C51 H51C 106.3 . . ?
H51A C51 H51C 106.4 . . ?
C17 C52 C17 107.3(6) 2_655 . ?
C17 C52 Br4 126.4(3) 2_655 . ?
C17 C52 Br4 126.4(3) . . ?
O1 Cu1 N1 90.23(15) . . ?
O1 Cu1 N6 88.97(15) . . ?
N1 Cu1 N6 167.30(19) . . ?
O1 Cu1 N7 162.96(16) . . ?
N1 Cu1 N7 86.17(16) . . ?
N6 Cu1 N7 98.13(17) . . ?
O1 Cu1 Cu1 97.55(11) . 2_655 ?
N1 Cu1 Cu1 78.75(13) . 2_655 ?
N6 Cu1 Cu1 113.92(13) . 2_655 ?
N7 Cu1 Cu1 65.41(12) . 2_655 ?
O1 Cu2 N3 90.09(16) . . ?
O1 Cu2 N2 90.49(15) . . ?
N3 Cu2 N2 174.80(19) . . ?
O1 Cu2 N8 168.70(16) . . ?
N3 Cu2 N8 92.32(17) . . ?
N2 Cu2 N8 88.11(17) . . ?
O1 Cu2 Cu3 103.56(10) . 2_655 ?
N3 Cu2 Cu3 101.32(14) . 2_655 ?
N2 Cu2 Cu3 83.56(13) . 2_655 ?
N8 Cu2 Cu3 65.14(13) . 2_655 ?
O1 Cu3 N4 90.70(15) . . ?
O1 Cu3 N5 89.41(15) . . ?
N4 Cu3 N5 161.7(2) . . ?
O1 Cu3 N9 158.84(17) . . ?
N4 Cu3 N9 90.31(17) . . ?
N5 Cu3 N9 96.14(17) . . ?
O1 Cu3 Cu2 92.28(11) . 2_655 ?
N4 Cu3 Cu2 90.00(15) . 2_655 ?
N5 Cu3 Cu2 108.29(14) . 2_655 ?
N9 Cu3 Cu2 66.59(13) . 2_655 ?
C1 N1 N2 108.3(4) . . ?
C1 N1 Cu1 132.5(3) . . ?
N2 N1 Cu1 119.1(3) . . ?
C3 N2 N1 108.1(4) . . ?
C3 N2 Cu2 132.6(3) . . ?
N1 N2 Cu2 119.3(3) . . ?
C4 N3 N4 107.1(4) . . ?
C4 N3 Cu2 134.2(4) . . ?
N4 N3 Cu2 117.7(3) . . ?
C6 N4 N3 108.6(4) . . ?
C6 N4 Cu3 132.7(4) . . ?
N3 N4 Cu3 118.5(3) . . ?
C7 N5 N6 108.7(4) . . ?
C7 N5 Cu3 132.6(4) . . ?
N6 N5 Cu3 118.7(3) . . ?
C9 N6 N5 107.6(4) . . ?
C9 N6 Cu1 134.6(4) . . ?
N5 N6 Cu1 117.8(3) . . ?
C17 N7 N7 109.0(3) . 2_655 ?
C17 N7 Cu1 136.4(4) . . ?
N7 N7 Cu1 114.15(12) 2_655 . ?
N9 N8 C24 109.1(4) 2_655 . ?
N9 N8 Cu2 117.1(3) 2_655 . ?
C24 N8 Cu2 133.7(4) . . ?
N8 N9 C10 109.0(4) 2_655 . ?
N8 N9 Cu3 111.0(3) 2_655 . ?
C10 N9 Cu3 139.5(4) . . ?
P1 N10 P1 180.00(16) . 5 ?
Cu2 O1 Cu3 117.84(16) . . ?
Cu2 O1 Cu1 119.73(16) . . ?
Cu3 O1 Cu1 116.84(15) . . ?
N10 P1 C38 112.0(2) . . ?
N10 P1 C32 112.3(2) . . ?
C38 P1 C32 106.8(3) . . ?
N10 P1 C44 111.6(2) . . ?
C38 P1 C44 106.9(3) . . ?
C32 P1 C44 106.9(3) . . ?
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
Br1 C8 1.885(5) . ?
Br2 C2 1.871(5) . ?
Br3 C5 1.869(5) . ?
Br4 C52 1.884(7) . ?
Br5 C25 1.874(5) . ?
C1 N1 1.344(6) . ?
C1 C2 1.363(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(7) . ?
C3 N2 1.347(6) . ?
C3 H3A 0.9300 . ?
C4 N3 1.340(6) . ?
C4 C5 1.373(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(8) . ?
C6 N4 1.337(6) . ?
C6 H6A 0.9300 . ?
C7 N5 1.331(7) . ?
C7 C8 1.381(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.354(8) . ?
C9 N6 1.329(7) . ?
C9 H9A 0.9300 . ?
C10 N9 1.357(6) . ?
C10 C25 1.401(8) 2_655 ?
C10 C11 1.464(8) . ?
C11 C16 1.383(9) . ?
C11 C12 1.397(9) . ?
C12 C13 1.356(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.382(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(11) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 N7 1.357(6) . ?
C17 C52 1.390(6) . ?
C17 C18 1.462(8) . ?
C18 C23 1.389(8) . ?
C18 C19 1.395(8) . ?
C19 C20 1.394(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.374(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.394(10) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 N8 1.348(6) . ?
C24 C25 1.383(8) . ?
C24 C26 1.493(8) . ?
C25 C10 1.401(8) 2_655 ?
C26 C31 1.380(8) . ?
C26 C27 1.389(9) . ?
C27 C28 1.377(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.360(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.373(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.374(11) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.357(9) . ?
C32 C33 1.362(9) . ?
C32 P1 1.797(6) . ?
C33 C34 1.384(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.340(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.324(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.399(12) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.372(9) . ?
C38 C43 1.378(9) . ?
C38 P1 1.783(7) . ?
C39 C40 1.379(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.370(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.364(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.365(11) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.389(8) . ?
C44 C49 1.392(9) . ?
C44 P1 1.802(6) . ?
C45 C46 1.375(9) . ?
C45 H45A 0.9300 . ?
C46 C47 1.368(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.361(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.380(10) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 Cl2 1.574(12) . ?
C50 Cl1 1.767(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C51 1.364(19) 2 ?
C51 Cl3 1.419(10) . ?
C51 H51A 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C17 1.390(6) 2_655 ?
Cu1 O1 1.888(3) . ?
Cu1 N1 1.968(4) . ?
Cu1 N6 1.977(4) . ?
Cu1 N7 2.012(4) . ?
Cu1 Cu1 3.0182(13) 2_655 ?
Cu2 O1 1.888(3) . ?
Cu2 N3 1.951(4) . ?
Cu2 N2 1.958(4) . ?
Cu2 N8 2.001(4) . ?
Cu2 Cu3 3.0003(10) 2_655 ?
Cu3 O1 1.886(3) . ?
Cu3 N4 1.954(4) . ?
Cu3 N5 1.956(4) . ?
Cu3 N9 2.038(4) . ?
Cu3 Cu2 3.0003(10) 2_655 ?
N1 N2 1.351(5) . ?
N3 N4 1.365(6) . ?
N5 N6 1.354(6) . ?
N7 N7 1.353(8) 2_655 ?
N8 N9 1.352(6) 2_655 ?
N9 N8 1.352(6) 2_655 ?
N10 P1 1.5455(15) . ?
N10 P1 1.5455(15) 5 ?
