#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109846.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_4109846
loop_
_publ_author_name
'Stosh A. Kozimor'
'Bart M. Bartlett'
'Jeffrey D. Rinehart'
'Jeffrey R. Long'
_publ_section_title
;
 Magnetic Exchange Coupling in Chloride-Bridged 5f-3d Heterometallic
 Complexes Generated via Insertion into a Uranium(IV) Dimethylpyrazolate
 Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10672
_journal_page_last               10674
_journal_paper_doi               10.1021/ja0725044
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C54 H88 Cl10 Cu N20 U2'
_chemical_formula_sum            'C54 H88 Cl10 Cu N20 U2'
_chemical_formula_weight         1911.54
_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                72.148(2)
_cell_angle_beta                 76.875(2)
_cell_angle_gamma                73.823(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4245(15)
_cell_length_b                   12.2422(16)
_cell_length_c                   14.9852(19)
_cell_measurement_reflns_used    7516
_cell_measurement_temperature    165
_cell_measurement_theta_max      18.883
_cell_measurement_theta_min      2.265
_cell_volume                     1892.8(4)
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07b'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω/2θ-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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12535
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.947
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.607469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0472
_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)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5862
_reflns_number_total             7516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0725044si20070410_071928.cif
_cod_data_source_block           jdr21s
_cod_database_code               4109846
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
U1 U -0.11227(2) 0.21581(2) 0.266698(19) 0.02223(9) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 0.0000 0.0266(3) Uani 1 2 d S
Cl1 Cl 0.01046(16) 0.15216(14) 0.10074(12) 0.0292(4) Uani 1 1 d .
Cl2 Cl 0.3812(4) 0.3077(3) 0.7376(3) 0.1108(13) Uani 1 1 d .
Cl3 Cl 0.6058(2) -0.1631(2) 0.98024(18) 0.0570(6) Uani 1 1 d .
Cl4 Cl 0.6432(2) 0.0413(2) 0.82459(17) 0.0604(6) Uani 1 1 d .
Cl5 Cl 0.5715(3) 0.4121(4) 0.7521(3) 0.1167(14) Uani 1 1 d .
N9 N -0.0710(5) -0.0966(5) 0.1254(4) 0.0279(13) Uani 1 1 d .
H1C H -0.0735 -0.0594 0.1701 0.033 Uiso 1 1 calc R
N10 N 0.1770(5) -0.0718(5) 0.0209(4) 0.0258(13) Uani 1 1 d .
H2C H 0.1917 -0.0336 0.0591 0.031 Uiso 1 1 calc R
N2 N -0.2680(5) 0.2705(5) 0.3916(4) 0.0336(14) Uani 1 1 d .
N1 N -0.1794(6) 0.3310(5) 0.3801(4) 0.0354(15) Uani 1 1 d .
N3 N -0.2585(5) 0.3338(5) 0.1637(4) 0.0279(13) Uani 1 1 d .
N4 N -0.1702(5) 0.3971(5) 0.1517(4) 0.0268(13) Uani 1 1 d .
N8 N 0.0742(5) 0.2711(5) 0.2664(4) 0.0289(13) Uani 1 1 d .
N7 N 0.0845(5) 0.1568(5) 0.3183(4) 0.0283(13) Uani 1 1 d .
N6 N -0.1123(5) 0.0077(5) 0.3256(4) 0.0317(14) Uani 1 1 d .
N5 N -0.2250(5) 0.0641(5) 0.2999(4) 0.0292(13) Uani 1 1 d .
C23 C 0.2084(7) -0.1971(6) 0.0693(6) 0.0382(19) Uani 1 1 d .
H1A H 0.2943 -0.2190 0.0779 0.046 Uiso 1 1 calc R
H1B H 0.1988 -0.2425 0.0297 0.046 Uiso 1 1 calc R
C22 C 0.1292(7) -0.2278(6) 0.1649(5) 0.0391(19) Uani 1 1 d .
H2A H 0.1650 -0.3070 0.1991 0.047 Uiso 1 1 calc R
H2B H 0.1301 -0.1746 0.2011 0.047 Uiso 1 1 calc R
C21 C -0.0030(7) -0.2209(6) 0.1592(5) 0.0366(18) Uani 1 1 d .
H3A H -0.0046 -0.2654 0.1160 0.044 Uiso 1 1 calc R
H3B H -0.0439 -0.2563 0.2213 0.044 Uiso 1 1 calc R
C25 C -0.2002(7) -0.0879(6) 0.1179(5) 0.0352(18) Uani 1 1 d .
H4A H -0.2465 -0.1118 0.1806 0.042 Uiso 1 1 calc R
H4B H -0.2028 -0.1394 0.0809 0.042 Uiso 1 1 calc R
C24 C -0.2563(7) 0.0384(6) 0.0703(5) 0.0347(18) Uani 1 1 d .
H5A H -0.3392 0.0454 0.0602 0.042 Uiso 1 1 calc R
H5B H -0.2603 0.0895 0.1098 0.042 Uiso 1 1 calc R
C5 C -0.4724(9) 0.2543(9) 0.4869(7) 0.069(3) Uani 1 1 d .
H6A H -0.4648 0.1993 0.4509 0.103 Uiso 1 1 calc R
H6B H -0.5433 0.3174 0.4739 0.103 Uiso 1 1 calc R
H6C H -0.4818 0.2149 0.5534 0.103 Uiso 1 1 calc R
C3 C -0.3601(7) 0.3024(7) 0.4600(6) 0.042(2) Uani 1 1 d .
C2 C -0.3285(9) 0.3823(7) 0.4910(6) 0.051(2) Uani 1 1 d .
H8A H -0.3750 0.4184 0.5380 0.062 Uiso 1 1 calc R
C1 C -0.2148(8) 0.4005(7) 0.4403(6) 0.042(2) Uani 1 1 d .
C4 C -0.1381(9) 0.4803(8) 0.4408(7) 0.061(3) Uani 1 1 d .
H10A H -0.0641 0.4700 0.3956 0.092 Uiso 1 1 calc R
H10B H -0.1168 0.4620 0.5030 0.092 Uiso 1 1 calc R
H10C H -0.1836 0.5605 0.4241 0.092 Uiso 1 1 calc R
C9 C -0.4448(7) 0.3506(7) 0.0995(6) 0.047(2) Uani 1 1 d .
H11A H -0.4437 0.2758 0.1452 0.071 Uiso 1 1 calc R
H11B H -0.4416 0.3418 0.0374 0.071 Uiso 1 1 calc R
H11C H -0.5193 0.4060 0.1149 0.071 Uiso 1 1 calc R
C6 C -0.3355(6) 0.3947(6) 0.1007(5) 0.0326(17) Uani 1 1 d .
C7 C -0.2991(7) 0.4961(6) 0.0483(6) 0.0380(19) Uani 1 1 d .
H13A H -0.3365 0.5541 0.0002 0.046 Uiso 1 1 calc R
C8 C -0.1947(7) 0.4946(6) 0.0819(5) 0.0305(17) Uani 1 1 d .
C10 C -0.1204(7) 0.5876(7) 0.0544(6) 0.047(2) Uani 1 1 d .
H15A H -0.0535 0.5609 0.0904 0.070 Uiso 1 1 calc R
H15B H -0.1723 0.6592 0.0675 0.070 Uiso 1 1 calc R
H15C H -0.0881 0.6018 -0.0121 0.070 Uiso 1 1 calc R
C20 C 0.1762(8) 0.4361(7) 0.2354(6) 0.050(2) Uani 1 1 d .
H16A H 0.1144 0.4759 0.1951 0.075 Uiso 1 1 calc R
H16B H 0.2565 0.4369 0.1983 0.075 Uiso 1 1 calc R
H16C H 0.1649 0.4755 0.2841 0.075 Uiso 1 1 calc R
C18 C 0.1647(6) 0.3107(6) 0.2802(5) 0.0287(16) Uani 1 1 d .
C17 C 0.2342(7) 0.2218(7) 0.3424(5) 0.0372(18) Uani 1 1 d .
H18A H 0.3020 0.2259 0.3648 0.045 Uiso 1 1 calc R
C16 C 0.1816(7) 0.1250(6) 0.3646(5) 0.0350(18) Uani 1 1 d .
C19 C 0.2169(8) 0.0038(7) 0.4266(6) 0.046(2) Uani 1 1 d .
H20A H 0.1608 -0.0418 0.4264 0.069 Uiso 1 1 calc R
H20B H 0.2132 0.0079 0.4901 0.069 Uiso 1 1 calc R
H20C H 0.2992 -0.0328 0.4031 0.069 Uiso 1 1 calc R
C14 C -0.0028(8) -0.1907(7) 0.4118(6) 0.046(2) Uani 1 1 d .
H21A H 0.0648 -0.1524 0.3954 0.069 Uiso 1 1 calc R
H21B H 0.0203 -0.2581 0.3864 0.069 Uiso 1 1 calc R
H21C H -0.0232 -0.2154 0.4796 0.069 Uiso 1 1 calc R
C11 C -0.1135(7) -0.1058(6) 0.3708(5) 0.0324(17) Uani 1 1 d .
C12 C -0.2306(7) -0.1220(7) 0.3755(5) 0.040(2) Uani 1 1 d .
H23A H -0.2575 -0.1917 0.4026 0.049 Uiso 1 1 calc R
C13 C -0.2994(7) -0.0136(7) 0.3320(5) 0.0400(19) Uani 1 1 d .
C15 C -0.4305(7) 0.0242(7) 0.3147(6) 0.050(2) Uani 1 1 d .
H25A H -0.4482 0.1064 0.2823 0.076 Uiso 1 1 calc R
H25B H -0.4845 0.0112 0.3743 0.076 Uiso 1 1 calc R
H25C H -0.4427 -0.0207 0.2765 0.076 Uiso 1 1 calc R
C26 C 0.6773(8) -0.1137(8) 0.8630(6) 0.055(3) Uani 1 1 d .
H26A H 0.6493 -0.1449 0.8214 0.066 Uiso 1 1 calc R
H26B H 0.7659 -0.1431 0.8592 0.066 Uiso 1 1 calc R
C27 C 0.4220(8) 0.4353(7) 0.7305(7) 0.049(2) Uani 1 1 d .
H27A H 0.3649 0.4740 0.7761 0.059 Uiso 1 1 calc R
H27B H 0.4145 0.4877 0.6677 0.059 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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 U1 N2 94.6(2) . .
N4 U1 N7 121.61(19) . .
N2 U1 N7 109.1(2) . .
N4 U1 N3 33.70(18) . .
N2 U1 N3 85.5(2) . .
N7 U1 N3 154.2(2) . .
N4 U1 N1 85.7(2) . .
N2 U1 N1 33.2(2) . .
N7 U1 N1 87.0(2) . .
N3 U1 N1 95.6(2) . .
N4 U1 N8 89.01(19) . .
N2 U1 N8 110.2(2) . .
N7 U1 N8 33.02(18) . .
N3 U1 N8 122.56(19) . .
N1 U1 N8 78.2(2) . .
N4 U1 N5 119.46(18) . .
N2 U1 N5 80.5(2) . .
N7 U1 N5 116.71(18) . .
N3 U1 N5 85.95(18) . .
N1 U1 N5 112.7(2) . .
N8 U1 N5 149.35(19) . .
N4 U1 N6 147.7(2) . .
N2 U1 N6 94.2(2) . .
N7 U1 N6 84.28(19) . .
N3 U1 N6 116.56(19) . .
N1 U1 N6 117.1(2) . .
N8 U1 N6 116.73(19) . .
N5 U1 N6 32.62(18) . .
N4 U1 Cl1 79.72(14) . .
N2 U1 Cl1 163.52(15) . .
N7 U1 Cl1 86.85(14) . .
N3 U1 Cl1 81.20(14) . .
N1 U1 Cl1 158.10(15) . .
N8 U1 Cl1 85.28(14) . .
N5 U1 Cl1 88.80(14) . .
N6 U1 Cl1 83.16(14) . .
N4 U1 C8 1.80(18) . .
N2 U1 C8 96.36(18) . .
N7 U1 C8 120.84(18) . .
N3 U1 C8 34.17(18) . .
N1 U1 C8 87.24(18) . .
N8 U1 C8 88.43(18) . .
N5 U1 C8 119.66(17) . .
N6 U1 C8 147.13(18) . .
Cl1 U1 C8 77.98(11) . .
N4 U1 C16 123.43(18) . .
N2 U1 C16 105.01(18) . .
N7 U1 C16 4.18(18) . .
N3 U1 C16 156.74(18) . .
N1 U1 C16 83.54(18) . .
N8 U1 C16 34.44(18) . .
N5 U1 C16 115.91(18) . .
N6 U1 C16 83.83(18) . .
Cl1 U1 C16 90.93(12) . .
C8 U1 C16 122.80(17) . .
N4 U1 C18 89.13(17) . .
N2 U1 C18 106.23(18) . .
N7 U1 C18 33.72(17) . .
N3 U1 C18 122.83(17) . .
N1 U1 C18 74.20(18) . .
N8 U1 C18 4.00(17) . .
N5 U1 C18 150.43(17) . .
N6 U1 C18 117.95(17) . .
Cl1 U1 C18 89.24(11) . .
C8 U1 C18 88.67(16) . .
C16 U1 C18 34.64(16) . .
N9 Cu1 N9 180.0(4) 2 .
N9 Cu1 N10 94.1(2) 2 2
N9 Cu1 N10 85.9(2) . 2
N9 Cu1 N10 85.9(2) 2 .
N9 Cu1 N10 94.1(2) . .
N10 Cu1 N10 180.0(5) 2 .
N9 Cu1 Cl1 86.14(16) 2 2
N9 Cu1 Cl1 93.86(16) . 2
N10 Cu1 Cl1 84.16(15) 2 2
N10 Cu1 Cl1 95.84(15) . 2
N9 Cu1 Cl1 93.86(16) 2 .
N9 Cu1 Cl1 86.14(16) . .
N10 Cu1 Cl1 95.84(15) 2 .
N10 Cu1 Cl1 84.16(15) . .
Cl1 Cu1 Cl1 180.00(5) 2 .
N9 Cu1 C25 149.6(2) 2 .
N9 Cu1 C25 30.4(2) . .
N10 Cu1 C25 56.9(2) 2 .
N10 Cu1 C25 123.1(2) . .
Cl1 Cu1 C25 82.20(16) 2 .
Cl1 Cu1 C25 97.80(16) . .
N9 Cu1 C25 30.4(2) 2 2
N9 Cu1 C25 149.6(2) . 2
N10 Cu1 C25 123.1(2) 2 2
N10 Cu1 C25 56.9(2) . 2
Cl1 Cu1 C25 97.80(16) 2 2
Cl1 Cu1 C25 82.20(16) . 2
C25 Cu1 C25 180.0(5) . 2
N9 Cu1 C24 57.2(2) 2 2
N9 Cu1 C24 122.8(2) . 2
N10 Cu1 C24 150.4(2) 2 2
N10 Cu1 C24 29.6(2) . 2
Cl1 Cu1 C24 86.66(15) 2 2
Cl1 Cu1 C24 93.34(15) . 2
C25 Cu1 C24 148.9(2) . 2
C25 Cu1 C24 31.1(2) 2 2
N9 Cu1 C24 122.8(2) 2 .
N9 Cu1 C24 57.2(2) . .
N10 Cu1 C24 29.6(2) 2 .
N10 Cu1 C24 150.4(2) . .
Cl1 Cu1 C24 93.34(15) 2 .
Cl1 Cu1 C24 86.66(15) . .
C25 Cu1 C24 31.1(2) . .
C25 Cu1 C24 148.9(2) 2 .
C24 Cu1 C24 180.0(5) 2 .
N9 Cu1 C23 106.3(2) 2 .
N9 Cu1 C23 73.7(2) . .
N10 Cu1 C23 154.3(2) 2 .
N10 Cu1 C23 25.7(2) . .
Cl1 Cu1 C23 81.94(15) 2 .
Cl1 Cu1 C23 98.06(15) . .
C25 Cu1 C23 99.8(2) . .
C25 Cu1 C23 80.2(2) 2 .
C24 Cu1 C23 49.7(2) 2 .
C24 Cu1 C23 130.3(2) . .
N9 Cu1 C23 73.7(2) 2 2
N9 Cu1 C23 106.3(2) . 2
N10 Cu1 C23 25.7(2) 2 2
N10 Cu1 C23 154.3(2) . 2
Cl1 Cu1 C23 98.06(15) 2 2
Cl1 Cu1 C23 81.94(15) . 2
C25 Cu1 C23 80.2(2) . 2
C25 Cu1 C23 99.8(2) 2 2
C24 Cu1 C23 130.3(2) 2 2
C24 Cu1 C23 49.7(2) . 2
C23 Cu1 C23 180.0(5) . 2
Cu1 Cl1 U1 137.61(7) . .
C25 N9 C21 112.3(5) . .
C25 N9 Cu1 105.8(4) . .
C21 N9 Cu1 117.5(5) . .
C23 N10 C24 113.8(5) . 2
C23 N10 Cu1 117.6(4) . .
C24 N10 Cu1 107.6(4) 2 .
C3 N2 N1 107.9(6) . .
C3 N2 U1 177.5(5) . .
N1 N2 U1 73.7(4) . .
C1 N1 N2 109.2(6) . .
C1 N1 U1 176.9(6) . .
N2 N1 U1 73.2(4) . .
C6 N3 N4 107.8(5) . .
C6 N3 U1 175.2(5) . .
N4 N3 U1 72.9(3) . .
C8 N4 N3 107.7(6) . .
C8 N4 U1 175.0(5) . .
N3 N4 U1 73.4(3) . .
C18 N8 N7 108.2(5) . .
C18 N8 U1 168.8(5) . .
N7 N8 U1 72.8(3) . .
C16 N7 N8 108.9(6) . .
C16 N7 U1 168.4(5) . .
N8 N7 U1 74.2(3) . .
C11 N6 N5 108.9(6) . .
C11 N6 U1 171.8(5) . .
N5 N6 U1 73.2(3) . .
C13 N5 N6 108.2(6) . .
C13 N5 U1 169.8(5) . .
N6 N5 U1 74.2(4) . .
N10 C23 C22 112.6(6) . .
N10 C23 Cu1 36.8(3) . .
C22 C23 Cu1 89.7(4) . .
C21 C22 C23 113.9(6) . .
C21 C22 Cu1 64.1(4) . .
C23 C22 Cu1 63.4(4) . .
N9 C21 C22 111.4(6) . .
N9 C21 Cu1 36.5(3) . .
C22 C21 Cu1 89.1(4) . .
N9 C25 C24 108.7(6) . .
N9 C25 Cu1 43.7(3) . .
C24 C25 Cu1 75.5(4) . .
N10 C24 C25 107.2(6) 2 .
N10 C24 Cu1 42.8(3) 2 .
C25 C24 Cu1 73.4(4) . .
N2 C3 C2 107.9(7) . .
N2 C3 C5 121.0(8) . .
C2 C3 C5 131.1(8) . .
N2 C3 U1 1.6(3) . .
C2 C3 U1 108.9(6) . .
C5 C3 U1 119.9(6) . .
C3 C2 C1 108.2(7) . .
N1 C1 C2 106.8(7) . .
N1 C1 C4 121.0(8) . .
C2 C1 C4 132.2(8) . .
N1 C1 U1 2.0(4) . .
C2 C1 U1 108.3(6) . .
C4 C1 U1 119.4(6) . .
N3 C6 C7 109.4(6) . .
N3 C6 C9 120.2(7) . .
C7 C6 C9 130.3(7) . .
N3 C6 U1 3.1(3) . .
C7 C6 U1 109.8(5) . .
C9 C6 U1 119.9(5) . .
C6 C7 C8 105.9(6) . .
N4 C8 C7 109.2(6) . .
N4 C8 C10 121.5(7) . .
C7 C8 C10 129.1(7) . .
N4 C8 U1 3.2(3) . .
C7 C8 U1 109.9(5) . .
C10 C8 U1 121.0(5) . .
N8 C18 C17 109.1(6) . .
N8 C18 C20 121.4(6) . .
C17 C18 C20 129.4(7) . .
N8 C18 U1 7.2(3) . .
C17 C18 U1 109.3(5) . .
C20 C18 U1 120.4(5) . .
C18 C17 C16 105.8(6) . .
N7 C16 C17 108.0(6) . .
N7 C16 C19 121.2(7) . .
C17 C16 C19 130.8(7) . .
N7 C16 U1 7.4(3) . .
C17 C16 U1 109.5(5) . .
C19 C16 U1 119.3(5) . .
N6 C11 C12 108.1(7) . .
N6 C11 C14 121.7(7) . .
C12 C11 C14 130.0(7) . .
N6 C11 U1 5.3(3) . .
C12 C11 U1 109.2(5) . .
C14 C11 U1 120.1(5) . .
C13 C12 C11 106.4(6) . .
N5 C13 C12 108.2(7) . .
N5 C13 C15 120.3(7) . .
C12 C13 C15 131.5(7) . .
N5 C13 U1 6.6(3) . .
C12 C13 U1 109.7(5) . .
C15 C13 U1 118.6(5) . .
Cl3 C26 Cl4 111.3(4) . .
Cl2 C27 Cl5 113.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N4 2.385(5) .
U1 N2 2.390(6) .
U1 N7 2.390(6) .
U1 N3 2.392(5) .
U1 N1 2.396(6) .
U1 N8 2.407(6) .
U1 N5 2.415(6) .
U1 N6 2.427(6) .
U1 Cl1 2.7845(17) .
U1 C8 3.716(7) .
U1 C16 3.717(7) .
U1 C18 3.726(7) .
Cu1 N9 2.017(6) 2
Cu1 N9 2.017(6) .
Cu1 N10 2.022(5) 2
Cu1 N10 2.022(5) .
Cu1 Cl1 2.7737(16) 2
Cu1 Cl1 2.7737(16) .
Cu1 C25 2.807(7) .
Cu1 C25 2.807(7) 2
Cu1 C24 2.836(7) 2
Cu1 C24 2.836(7) .
Cu1 C23 2.993(7) .
Cu1 C23 2.993(7) 2
Cl2 C27 1.717(9) .
Cl3 C26 1.759(9) .
Cl4 C26 1.762(9) .
Cl5 C27 1.739(9) .
N9 C25 1.477(9) .
N9 C21 1.491(8) .
N10 C23 1.461(8) .
N10 C24 1.470(9) 2
N2 C3 1.355(10) .
N2 N1 1.366(8) .
N1 C1 1.348(9) .
N3 C6 1.342(8) .
N3 N4 1.385(7) .
N4 C8 1.334(8) .
N8 C18 1.336(8) .
N8 N7 1.363(7) .
N7 C16 1.345(9) .
N6 C11 1.349(9) .
N6 N5 1.360(8) .
N5 C13 1.358(9) .
C23 C22 1.511(11) .
C22 C21 1.510(11) .
C25 C24 1.513(10) .
C24 N10 1.470(9) 2
C5 C3 1.482(12) .
C3 C2 1.362(12) .
C2 C1 1.386(12) .
C1 C4 1.486(12) .
C9 C6 1.498(10) .
C6 C7 1.368(10) .
C7 C8 1.388(10) .
C8 C10 1.509(10) .
C20 C18 1.504(10) .
C18 C17 1.385(10) .
C17 C16 1.393(10) .
C16 C19 1.489(10) .
C14 C11 1.512(10) .
C11 C12 1.389(10) .
C12 C13 1.387(11) .
C13 C15 1.496(11) .
