#------------------------------------------------------------------------------
#$Date: 2021-02-22 10:02:54 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560507.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_1560507
loop_
_publ_author_name
'Paul, Aparup'
'Bertolasi, Valerio'
'Figuerola, Albert'
'Manna, Subal Chandra'
_publ_section_title
;
 Structural and magnetic characterization of three tetranuclear Cu(II)
 complexes with face-sharing-dicubane/double-open-cubane like core
 framework
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               38
_journal_paper_doi               10.1016/j.jssc.2017.02.009
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C48 H66 Cl2 Cu4 N4 O22, 2(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C48 H78 Cl2 Cu4 N4 O28'
_chemical_formula_weight         1484.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.1084(7)
_cell_angle_beta                 93.0039(8)
_cell_angle_gamma                110.4426(9)
_cell_formula_units_Z            2
_cell_length_a                   12.2348(2)
_cell_length_b                   12.9403(2)
_cell_length_c                   22.5308(6)
_cell_measurement_reflns_used    27243
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.22
_cell_volume                     3308.10(12)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11512
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0726
_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)+(0.1334P)²+3.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                7076
_reflns_number_total             11512
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            JSSC-2017-249-29.cif
_cod_data_source_block           icvu-205a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560507
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89851(7) 0.66400(6) 0.34941(4) 0.0815(3) Uani 1 1 d . B .
O1 O 0.7870(5) 0.6744(4) 0.4026(2) 0.0956(13) Uani 1 1 d . . .
C1 C 0.7512(6) 0.6128(6) 0.4458(3) 0.0866(18) Uani 1 1 d . . .
C2 C 0.6783(7) 0.6426(6) 0.4848(3) 0.098(2) Uani 1 1 d . . .
C3 C 0.6423(9) 0.5831(8) 0.5325(4) 0.124(3) Uani 1 1 d . . .
H3 H 0.5976 0.6054 0.5597 0.149 Uiso 1 1 calc R . .
C4 C 0.6715(9) 0.4917(9) 0.5402(4) 0.130(3) Uani 1 1 d . . .
H4 H 0.6452 0.4522 0.5720 0.156 Uiso 1 1 calc R . .
C5 C 0.7372(9) 0.4593(8) 0.5026(4) 0.124(3) Uani 1 1 d . . .
H5 H 0.7542 0.3959 0.5077 0.149 Uiso 1 1 calc R . .
C6 C 0.7816(7) 0.5197(6) 0.4547(3) 0.0944(19) Uani 1 1 d . . .
O2 O 0.6522(5) 0.7320(5) 0.4732(3) 0.1136(16) Uani 1 1 d . . .
C7 C 0.5860(9) 0.7758(9) 0.5134(5) 0.139(4) Uani 1 1 d . . .
H7A H 0.5111 0.7194 0.5157 0.208 Uiso 1 1 calc R . .
H7B H 0.5750 0.8388 0.4987 0.208 Uiso 1 1 calc R . .
H7C H 0.6280 0.7984 0.5526 0.208 Uiso 1 1 calc R . .
C8 C 0.8528(8) 0.4793(6) 0.4175(4) 0.103(2) Uani 1 1 d . B .
H8 H 0.8630 0.4140 0.4254 0.124 Uiso 1 1 calc R . .
N1 N 0.9048(5) 0.5270(4) 0.3731(3) 0.0933(16) Uani 1 1 d . . .
C10 C 1.0558(7) 0.5704(6) 0.3077(4) 0.117(3) Uani 1 1 d D . .
H10A H 1.1324 0.6168 0.3273 0.140 Uiso 1 1 calc R A 1
H10B H 1.0684 0.5277 0.2723 0.140 Uiso 1 1 calc R A 1
O3 O 0.9984(4) 0.6423(4) 0.2881(2) 0.0874(12) Uani 1 1 d . B .
C9 C 0.9945(16) 0.4895(14) 0.3498(8) 0.114(6) Uiso 0.50 1 d PD B 1
H9 H 0.9433 0.4308 0.3190 0.136 Uiso 0.50 1 calc PR B 1
C11 C 1.049(2) 0.4167(18) 0.3813(9) 0.134(7) Uiso 0.50 1 d PD B 1
H11A H 0.9873 0.3510 0.3907 0.161 Uiso 0.50 1 calc PR B 1
H11B H 1.0937 0.4579 0.4185 0.161 Uiso 0.50 1 calc PR B 1
C12 C 1.1293(19) 0.382(2) 0.3389(10) 0.130(7) Uiso 0.50 1 d PD B 1
H12A H 1.1903 0.4479 0.3303 0.195 Uiso 0.50 1 calc PR B 1
H12B H 1.0841 0.3417 0.3023 0.195 Uiso 0.50 1 calc PR B 1
H12C H 1.1635 0.3365 0.3580 0.195 Uiso 0.50 1 calc PR B 1
C9' C 0.9587(10) 0.4712(8) 0.3285(6) 0.068(3) Uiso 0.50 1 d PD B 2
H9' H 0.9012 0.4280 0.2949 0.082 Uiso 0.50 1 calc PR B 2
C11' C 1.0185(12) 0.3984(11) 0.3568(6) 0.078(3) Uiso 0.50 1 d PD B 2
H11C H 1.0669 0.4404 0.3930 0.094 Uiso 0.50 1 calc PR B 2
H11D H 0.9588 0.3334 0.3680 0.094 Uiso 0.50 1 calc PR B 2
C12' C 1.0951(19) 0.361(2) 0.3137(9) 0.125(7) Uiso 0.50 1 d PD B 2
H12D H 1.1689 0.4201 0.3138 0.188 Uiso 0.50 1 calc PR B 2
H12E H 1.0558 0.3409 0.2738 0.188 Uiso 0.50 1 calc PR B 2
H12F H 1.1083 0.2972 0.3265 0.188 Uiso 0.50 1 calc PR B 2
Cu2 Cu 0.83957(8) 0.57907(6) 0.20504(4) 0.0886(3) Uani 1 1 d . B .
O4 O 0.9258(5) 0.5140(4) 0.1558(3) 0.1105(16) Uani 1 1 d . . .
C13 C 0.8814(8) 0.4145(7) 0.1240(3) 0.103(2) Uani 1 1 d . . .
C14 C 0.9518(10) 0.3894(9) 0.0798(4) 0.128(3) Uani 1 1 d . . .
C15 C 0.9096(12) 0.2856(10) 0.0449(4) 0.145(4) Uani 1 1 d . . .
H15 H 0.9543 0.2685 0.0159 0.173 Uiso 1 1 calc R . .
C16 C 0.8022(12) 0.2075(9) 0.0525(5) 0.143(4) Uani 1 1 d . . .
H16 H 0.7750 0.1386 0.0288 0.172 Uiso 1 1 calc R . .
C17 C 0.7393(9) 0.2306(7) 0.0930(4) 0.123(3) Uani 1 1 d . . .
H17 H 0.6676 0.1765 0.0974 0.148 Uiso 1 1 calc R . .
C18 C 0.7737(7) 0.3332(6) 0.1305(4) 0.101(2) Uani 1 1 d . . .
O5 O 1.0573(8) 0.4735(7) 0.0774(3) 0.166(3) Uani 1 1 d . . .
C19 C 1.1301(12) 0.4561(13) 0.0338(6) 0.199(6) Uani 1 1 d . . .
H19A H 1.1944 0.5243 0.0325 0.298 Uiso 1 1 calc R . .
H19B H 1.0857 0.4321 -0.0047 0.298 Uiso 1 1 calc R . .
H19C H 1.1597 0.4000 0.0441 0.298 Uiso 1 1 calc R . .
C20 C 0.7003(7) 0.3488(6) 0.1742(4) 0.115(3) Uani 1 1 d . C .
H20 H 0.6336 0.2880 0.1779 0.138 Uiso 1 1 calc R . .
N2 N 0.7168(6) 0.4396(5) 0.2097(3) 0.113(2) Uani 1 1 d . . .
O6 O 0.7559(4) 0.6413(4) 0.2615(2) 0.0887(12) Uani 1 1 d . . .
C21 C 0.6580(12) 0.4462(10) 0.2687(8) 0.093(4) Uiso 0.50 1 d PD C 1
H21 H 0.7073 0.4418 0.3033 0.112 Uiso 0.50 1 calc PR C 1
C22 C 0.6500(14) 0.5616(10) 0.2709(7) 0.086(4) Uiso 0.50 1 d PD C 1
H22A H 0.5899 0.5596 0.2404 0.103 Uiso 0.50 1 calc PR C 1
H22B H 0.6271 0.5823 0.3096 0.103 Uiso 0.50 1 calc PR C 1
C23 C 0.5339(13) 0.3595(14) 0.2656(9) 0.127(6) Uiso 0.50 1 d PD C 1
H23A H 0.5382 0.2862 0.2660 0.153 Uiso 0.50 1 calc PR C 1
H23B H 0.4903 0.3592 0.2283 0.153 Uiso 0.50 1 calc PR C 1
C24 C 0.469(2) 0.385(2) 0.3186(11) 0.165(9) Uiso 0.50 1 d PD C 1
H24A H 0.5228 0.4449 0.3465 0.248 Uiso 0.50 1 calc PR C 1
H24B H 0.4388 0.3201 0.3383 0.248 Uiso 0.50 1 calc PR C 1
H24C H 0.4060 0.4062 0.3042 0.248 Uiso 0.50 1 calc PR C 1
C21' C 0.6194(16) 0.4500(11) 0.2402(8) 0.102(4) Uiso 0.50 1 d PD C 2
H21' H 0.5468 0.4063 0.2149 0.122 Uiso 0.50 1 calc PR C 2
C22' C 0.6288(15) 0.5724(11) 0.2485(8) 0.093(4) Uiso 0.50 1 d PD C 2
H22C H 0.5966 0.5904 0.2124 0.112 Uiso 0.50 1 calc PR C 2
H22D H 0.5858 0.5863 0.2816 0.112 Uiso 0.50 1 calc PR C 2
C23' C 0.624(2) 0.392(2) 0.2958(9) 0.159(8) Uiso 0.50 1 d PD C 2
H23C H 0.6990 0.4333 0.3188 0.190 Uiso 0.50 1 calc PR C 2
H23D H 0.6254 0.3188 0.2818 0.190 Uiso 0.50 1 calc PR C 2
C24' C 0.529(2) 0.376(2) 0.3400(10) 0.147(8) Uiso 0.50 1 d PD C 2
H24D H 0.4630 0.3089 0.3258 0.220 Uiso 0.50 1 calc PR C 2
H24E H 0.5033 0.4382 0.3427 0.220 Uiso 0.50 1 calc PR C 2
H24F H 0.5600 0.3697 0.3789 0.220 Uiso 0.50 1 calc PR C 2
Cu3 Cu 1.08603(7) 0.76676(7) 0.25030(4) 0.0876(3) Uani 1 1 d . . .
O7 O 0.9451(4) 0.7354(4) 0.1963(2) 0.0870(12) Uani 1 1 d . B .
C25 C 0.9393(7) 0.7802(6) 0.1460(3) 0.0902(18) Uani 1 1 d . . .
C26 C 0.8378(8) 0.7302(7) 0.1040(3) 0.103(2) Uani 1 1 d . B .
C27 C 0.8253(9) 0.7749(8) 0.0529(4) 0.122(3) Uani 1 1 d . . .
H27 H 0.7566 0.7448 0.0272 0.147 Uiso 1 1 calc R B .
C28 C 0.9183(12) 0.8671(9) 0.0400(5) 0.150(4) Uani 1 1 d . B .
H28 H 0.9134 0.8954 0.0041 0.180 Uiso 1 1 calc R . .
C29 C 1.0163(10) 0.9158(8) 0.0795(4) 0.136(3) Uani 1 1 d . . .
H29 H 1.0761 0.9783 0.0707 0.164 Uiso 1 1 calc R B .
C30 C 1.0278(8) 0.8738(7) 0.1323(4) 0.103(2) Uani 1 1 d . B .
O8 O 0.7553(5) 0.6368(5) 0.1209(2) 0.1108(16) Uani 1 1 d . . .
C31 C 0.6611(8) 0.5704(9) 0.0787(4) 0.141(4) Uani 1 1 d . B .
H31A H 0.6142 0.6130 0.0683 0.211 Uiso 1 1 calc R . .
H31B H 0.6139 0.5065 0.0957 0.211 Uiso 1 1 calc R . .
H31C H 0.6911 0.5465 0.0433 0.211 Uiso 1 1 calc R . .
C32 C 1.1363(7) 0.9313(7) 0.1705(4) 0.107(2) Uani 1 1 d . . .
H32 H 1.1879 0.9952 0.1581 0.128 Uiso 1 1 calc R B .
N3 N 1.1686(5) 0.9038(5) 0.2193(3) 0.0938(16) Uani 1 1 d . B .
C33 C 1.2821(7) 0.9714(7) 0.2524(4) 0.111(2) Uani 1 1 d . . .
H33 H 1.3350 1.0147 0.2254 0.133 Uiso 1 1 calc R B .
C34 C 1.3303(9) 0.8843(9) 0.2755(6) 0.146(4) Uani 1 1 d . B .
H34A H 1.3522 0.8434 0.2425 0.175 Uiso 1 1 calc R . .
H34B H 1.3984 0.9208 0.3043 0.175 Uiso 1 1 calc R . .
O9 O 1.2351(5) 0.8103(5) 0.3036(3) 0.131(2) Uani 1 1 d . B .
H9A H 1.2422 0.7867 0.3407 0.157 Uiso 1 1 calc R . .
C35 C 1.2683(9) 1.0456(9) 0.3030(5) 0.138(3) Uani 1 1 d . B .
H35A H 1.3432 1.0822 0.3268 0.166 Uiso 1 1 calc R . .
H35B H 1.2134 1.0019 0.3284 0.166 Uiso 1 1 calc R . .
C36 C 1.2244(12) 1.1325(10) 0.2820(7) 0.178(5) Uani 1 1 d . . .
H36A H 1.1439 1.0978 0.2660 0.268 Uiso 1 1 calc R B .
H36B H 1.2706 1.1668 0.2514 0.268 Uiso 1 1 calc R . .
H36C H 1.2309 1.1880 0.3152 0.268 Uiso 1 1 calc R . .
O1W O 1.1539(5) 0.6581(5) 0.1786(3) 0.1214(18) Uani 1 1 d . B .
Cu4 Cu 0.78903(7) 0.79889(7) 0.26998(4) 0.0865(3) Uani 1 1 d . B .
O10 O 0.9219(4) 0.8165(3) 0.32605(19) 0.0787(11) Uani 1 1 d . . .
C37 C 0.9772(6) 0.9069(5) 0.3656(3) 0.0770(15) Uani 1 1 d . B .
C38 C 1.0511(6) 0.8990(6) 0.4135(3) 0.0884(18) Uani 1 1 d . . .
C39 C 1.1125(7) 0.9916(7) 0.4554(3) 0.104(2) Uani 1 1 d . B .
H39 H 1.1622 0.9858 0.4865 0.124 Uiso 1 1 calc R . .
C40 C 1.0988(8) 1.0913(7) 0.4501(4) 0.113(3) Uani 1 1 d . . .
H40 H 1.1386 1.1528 0.4784 0.136 Uiso 1 1 calc R B .
C41 C 1.0299(8) 1.1016(6) 0.4054(4) 0.103(2) Uani 1 1 d . B .
H41 H 1.0230 1.1703 0.4028 0.123 Uiso 1 1 calc R . .
C42 C 0.9671(6) 1.0109(5) 0.3619(3) 0.0845(17) Uani 1 1 d . . .
O11 O 1.0593(5) 0.7957(4) 0.4140(2) 0.1020(15) Uani 1 1 d . B .
C43 C 1.1079(13) 0.7693(10) 0.4664(5) 0.179(6) Uani 1 1 d . . .
H43A H 1.0923 0.6907 0.4624 0.269 Uiso 1 1 calc R B .
H43B H 1.0733 0.7904 0.5007 0.269 Uiso 1 1 calc R . .
H43C H 1.1911 0.8089 0.4715 0.269 Uiso 1 1 calc R . .
C44 C 0.8949(7) 1.0303(6) 0.3143(4) 0.098(2) Uani 1 1 d . B .
H44 H 0.8962 1.1027 0.3147 0.118 Uiso 1 1 calc R . .
N4 N 0.8297(6) 0.9578(5) 0.2719(3) 0.0961(16) Uani 1 1 d . . .
C45 C 0.7614(10) 0.9917(9) 0.2272(5) 0.129(3) Uani 1 1 d . B .
H45 H 0.7520 1.0605 0.2447 0.155 Uiso 1 1 calc R . .
C46 C 0.6411(10) 0.9000(10) 0.2169(5) 0.145(4) Uani 1 1 d . . .
H46A H 0.5970 0.9025 0.2513 0.174 Uiso 1 1 calc R B .
H46B H 0.5971 0.9076 0.1816 0.174 Uiso 1 1 calc R . .
O12 O 0.6633(5) 0.7968(5) 0.2086(3) 0.1229(19) Uani 1 1 d . B .
H12 H 0.6245 0.7376 0.1789 0.148 Uiso 1 1 calc R . .
C47 C 0.8240(14) 1.0144(13) 0.1737(6) 0.175(5) Uani 1 1 d . . .
H47A H 0.7695 1.0182 0.1418 0.211 Uiso 1 1 calc R B .
H47B H 0.8469 0.9514 0.1611 0.211 Uiso 1 1 calc R . .
C48 C 0.9352(12) 1.1219(13) 0.1792(6) 0.182(5) Uani 1 1 d . B .
H48A H 0.9129 1.1860 0.1861 0.273 Uiso 1 1 calc R . .
H48B H 0.9729 1.1237 0.1428 0.273 Uiso 1 1 calc R . .
H48C H 0.9883 1.1222 0.2122 0.273 Uiso 1 1 calc R . .
O2W O 0.6629(5) 0.7942(5) 0.3501(3) 0.1144(16) Uani 1 1 d . . .
Cl1 Cl 0.6556(3) 0.1076(3) 0.38913(19) 0.1663(13) Uani 1 1 d D . .
O1A O 0.6860(12) 0.0197(8) 0.4027(7) 0.314(9) Uani 1 1 d D . .
O2A O 0.7572(9) 0.1912(7) 0.3878(6) 0.247(6) Uani 1 1 d D . .
O3A O 0.5954(14) 0.1333(13) 0.4290(7) 0.392(12) Uani 1 1 d D . .
O4A O 0.5980(11) 0.0780(14) 0.3353(6) 0.353(12) Uani 1 1 d D . .
Cl2 Cl 0.6451(5) 0.7910(9) -0.0992(3) 0.401(7) Uani 1 1 d D . .
O1B O 0.7632(13) 0.8195(18) -0.0906(10) 0.197(5) Uiso 0.50 1 d PD . .
O1B' O 0.610(2) 0.6811(13) -0.0807(10) 0.197(5) Uiso 0.50 1 d PD . .
O2B O 0.5811(18) 0.8576(17) -0.1234(11) 0.197(5) Uiso 0.50 1 d PD . .
O2B' O 0.6023(19) 0.8130(18) -0.1530(8) 0.197(5) Uiso 0.50 1 d PD . .
O3B O 0.697(4) 0.879(2) -0.0515(14) 0.332(12) Uiso 0.50 1 d PD . .
O3B' O 0.708(4) 0.757(4) -0.1450(16) 0.332(12) Uiso 0.50 1 d PD . .
O4B O 0.549(2) 0.739(2) -0.0665(13) 0.256(8) Uiso 0.50 1 d PD . .
O4B' O 0.548(2) 0.6901(18) -0.1158(14) 0.256(8) Uiso 0.50 1 d PD . .
O3W O 0.4590(10) 0.6652(12) 0.1576(8) 0.302(8) Uani 1 1 d . . .
O4W O 0.3032(11) 0.5370(17) 0.2116(7) 0.311(8) Uani 1 1 d . . .
O5W O 0.312(2) 0.7750(19) 0.1018(8) 0.369(11) Uani 1 1 d . . .
O6W O 0.4093(13) 0.6800(10) 0.3293(6) 0.258(6) Uani 1 1 d . . .
O7W O 0.413(3) 0.913(2) 0.4568(14) 0.273(8) Uiso 0.50 1 d P . .
O7W' O 0.318(3) 0.763(2) 0.3979(13) 0.273(8) Uiso 0.50 1 d P . .
O8W O 0.565(3) 0.289(3) -0.0290(14) 0.280(9) Uiso 0.50 1 d P . .
O8W' O 0.546(3) 0.142(3) -0.0567(14) 0.280(9) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 N1 94.7(2) . .
O1 Cu1 O3 173.4(2) . .
N1 Cu1 O3 84.8(2) . .
O1 Cu1 O10 91.91(18) . .
N1 Cu1 O10 170.3(2) . .
O3 Cu1 O10 89.45(17) . .
O1 Cu1 O11 93.2(2) . .
N1 Cu1 O11 100.0(2) . .
O3 Cu1 O11 93.4(2) . .
O10 Cu1 O11 72.49(17) . .
C1 O1 Cu1 126.4(4) . .
O1 C1 C2 117.3(7) . .
O1 C1 C6 124.0(6) . .
C2 C1 C6 118.7(7) . .
O2 C2 C3 125.2(7) . .
O2 C2 C1 115.4(7) . .
C3 C2 C1 119.4(8) . .
C4 C3 C2 121.2(8) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 120.5(9) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 121.1(9) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 119.0(7) . .
C1 C6 C8 124.2(7) . .
C5 C6 C8 116.8(7) . .
C2 O2 C7 120.1(7) . .
O2 C7 H7A 109.5 . .
O2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 125.0(6) . .
N1 C8 H8 117.5 . .
C6 C8 H8 117.5 . .
C8 N1 C9 116.8(7) . .
C8 N1 C9' 122.8(6) . .
C9 N1 C9' 23.5(8) . .
C8 N1 Cu1 124.8(5) . .
C9 N1 Cu1 116.7(6) . .
C9' N1 Cu1 111.6(5) . .
O3 C10 C9 117.5(8) . .
O3 C10 C9' 106.0(6) . .
C9 C10 C9' 22.5(8) . .
O3 C10 H10A 107.9 . .
C9 C10 H10A 107.9 . .
C9' C10 H10A 130.3 . .
O3 C10 H10B 107.9 . .
C9 C10 H10B 107.9 . .
C9' C10 H10B 95.4 . .
H10A C10 H10B 107.2 . .
C10 O3 Cu3 118.8(4) . .
C10 O3 Cu1 108.2(4) . .
Cu3 O3 Cu1 118.8(2) . .
N1 C9 C10 106.6(10) . .
N1 C9 C11 124.0(11) . .
C10 C9 C11 124.8(15) . .
N1 C9 H9 97.1 . .
C10 C9 H9 97.1 . .
C11 C9 H9 97.1 . .
C9 C11 C12 108.5(16) . .
C9 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
C9 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
N1 C9' C11' 112.7(9) . .
N1 C9' C10 102.9(7) . .
C11' C9' C10 107.8(9) . .
N1 C9' H9' 111.1 . .
C11' C9' H9' 111.1 . .
C10 C9' H9' 111.1 . .
C12' C11' C9' 112.3(13) . .
C12' C11' H11C 109.1 . .
C9' C11' H11C 109.1 . .
C12' C11' H11D 109.1 . .
C9' C11' H11D 109.1 . .
H11C C11' H11D 107.9 . .
C11' C12' H12D 109.5 . .
C11' C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C11' C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
O4 Cu2 N2 94.0(2) . .
O4 Cu2 O6 175.1(2) . .
N2 Cu2 O6 84.9(2) . .
O4 Cu2 O7 92.7(2) . .
N2 Cu2 O7 169.7(3) . .
O6 Cu2 O7 89.10(18) . .
O4 Cu2 O8 92.8(2) . .
N2 Cu2 O8 99.6(3) . .
O6 Cu2 O8 92.1(2) . .
O7 Cu2 O8 72.28(18) . .
C13 O4 Cu2 124.4(5) . .
O4 C13 C18 125.4(7) . .
O4 C13 C14 116.1(8) . .
C18 C13 C14 118.4(8) . .
O5 C14 C15 126.9(9) . .
O5 C14 C13 114.4(8) . .
C15 C14 C13 118.7(10) . .
C16 C15 C14 121.0(10) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 119.9(10) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 123.6(10) . .
C16 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C13 C18 C17 118.3(8) . .
C13 C18 C20 122.5(7) . .
C17 C18 C20 119.2(8) . .
C14 O5 C19 117.7(8) . .
O5 C19 H19A 109.5 . .
O5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 C18 126.4(8) . .
N2 C20 H20 116.8 . .
C18 C20 H20 116.8 . .
C20 N2 C21' 118.4(9) . .
C20 N2 C21 124.8(8) . .
C21' N2 C21 30.5(7) . .
C20 N2 Cu2 124.1(6) . .
C21' N2 Cu2 114.0(7) . .
C21 N2 Cu2 110.0(6) . .
C22 O6 C22' 23.9(8) . .
C22 O6 Cu4 125.1(6) . .
C22' O6 Cu4 114.0(6) . .
C22 O6 Cu2 111.2(6) . .
C22' O6 Cu2 107.1(6) . .
Cu4 O6 Cu2 118.3(2) . .
C22 C21 C23 108.8(13) . .
C22 C21 N2 100.6(11) . .
C23 C21 N2 113.0(12) . .
C22 C21 H21 111.3 . .
C23 C21 H21 111.3 . .
N2 C21 H21 111.3 . .
O6 C22 C21 111.7(11) . .
O6 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
O6 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
C21 C23 C24 111.1(16) . .
C21 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C21 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N2 C21' C22' 109.7(12) . .
N2 C21' C23' 102.6(13) . .
C22' C21' C23' 119.2(16) . .
N2 C21' H21' 108.3 . .
C22' C21' H21' 108.3 . .
C23' C21' H21' 108.3 . .
O6 C22' C21' 106.8(12) . .
O6 C22' H22C 110.4 . .
C21' C22' H22C 110.4 . .
O6 C22' H22D 110.4 . .
C21' C22' H22D 110.4 . .
H22C C22' H22D 108.6 . .
C21' C23' C24' 120.7(17) . .
C21' C23' H23C 107.2 . .
C24' C23' H23C 107.2 . .
C21' C23' H23D 107.2 . .
C24' C23' H23D 107.2 . .
H23C C23' H23D 106.8 . .
C23' C24' H24D 109.5 . .
C23' C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C23' C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
O3 Cu3 N3 172.9(2) . .
O3 Cu3 O7 87.24(19) . .
N3 Cu3 O7 93.0(2) . .
O3 Cu3 O9 97.0(2) . .
N3 Cu3 O9 82.7(3) . .
O7 Cu3 O9 175.6(2) . .
O3 Cu3 O1W 94.2(2) . .
N3 Cu3 O1W 92.8(2) . .
O7 Cu3 O1W 89.6(2) . .
O9 Cu3 O1W 91.3(3) . .
C25 O7 Cu3 125.8(4) . .
C25 O7 Cu2 121.9(4) . .
Cu3 O7 Cu2 106.0(2) . .
O7 C25 C30 123.2(7) . .
O7 C25 C26 119.0(7) . .
C30 C25 C26 117.9(7) . .
C27 C26 O8 124.6(8) . .
C27 C26 C25 121.4(8) . .
O8 C26 C25 114.0(7) . .
C26 C27 C28 118.5(9) . .
C26 C27 H27 120.7 . .
C28 C27 H27 120.7 . .
C29 C28 C27 120.7(9) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 121.1(9) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C25 120.2(8) . .
C29 C30 C32 116.4(8) . .
C25 C30 C32 123.4(7) . .
C26 O8 C31 118.7(7) . .
C26 O8 Cu2 109.4(5) . .
C31 O8 Cu2 127.5(6) . .
O8 C31 H31A 109.5 . .
O8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C30 127.2(7) . .
N3 C32 H32 116.4 . .
C30 C32 H32 116.4 . .
C32 N3 C33 120.1(7) . .
C32 N3 Cu3 124.5(5) . .
C33 N3 Cu3 115.0(5) . .
N3 C33 C35 111.3(7) . .
N3 C33 C34 104.4(7) . .
C35 C33 C34 110.3(9) . .
N3 C33 H33 110.2 . .
C35 C33 H33 110.2 . .
C34 C33 H33 110.2 . .
O9 C34 C33 105.4(8) . .
O9 C34 H34A 110.7 . .
C33 C34 H34A 110.7 . .
O9 C34 H34B 110.7 . .
C33 C34 H34B 110.7 . .
H34A C34 H34B 108.8 . .
C34 O9 Cu3 109.6(5) . .
C34 O9 H9A 125.2 . .
Cu3 O9 H9A 125.2 . .
C33 C35 C36 111.5(10) . .
C33 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C33 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O6 Cu4 N4 174.7(2) . .
O6 Cu4 O10 87.76(18) . .
N4 Cu4 O10 92.9(2) . .
O6 Cu4 O12 97.5(2) . .
N4 Cu4 O12 81.6(3) . .
O10 Cu4 O12 173.4(2) . .
O6 Cu4 O2W 93.60(19) . .
N4 Cu4 O2W 91.6(2) . .
O10 Cu4 O2W 92.10(19) . .
O12 Cu4 O2W 91.6(2) . .
C37 O10 Cu4 124.8(4) . .
C37 O10 Cu1 119.6(4) . .
Cu4 O10 Cu1 106.58(19) . .
O10 C37 C42 123.7(6) . .
O10 C37 C38 118.8(5) . .
C42 C37 C38 117.5(6) . .
O11 C38 C39 124.2(7) . .
O11 C38 C37 114.8(6) . .
C39 C38 C37 121.0(6) . .
C40 C39 C38 119.3(8) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C41 C40 C39 121.2(8) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 121.5(7) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C37 C42 C41 119.5(7) . .
C37 C42 C44 122.9(6) . .
C41 C42 C44 117.5(6) . .
C38 O11 C43 120.1(6) . .
C38 O11 Cu1 107.9(4) . .
C43 O11 Cu1 123.2(6) . .
O11 C43 H43A 109.5 . .
O11 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O11 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N4 C44 C42 126.4(6) . .
N4 C44 H44 116.8 . .
C42 C44 H44 116.8 . .
C44 N4 C45 119.4(7) . .
C44 N4 Cu4 124.3(5) . .
C45 N4 Cu4 115.2(6) . .
C47 C45 N4 110.3(9) . .
C47 C45 C46 115.5(11) . .
N4 C45 C46 106.0(8) . .
C47 C45 H45 108.3 . .
N4 C45 H45 108.3 . .
C46 C45 H45 108.3 . .
O12 C46 C45 105.5(7) . .
O12 C46 H46A 110.6 . .
C45 C46 H46A 110.6 . .
O12 C46 H46B 110.6 . .
C45 C46 H46B 110.6 . .
H46A C46 H46B 108.8 . .
C46 O12 Cu4 110.8(5) . .
C46 O12 H12 124.6 . .
Cu4 O12 H12 124.6 . .
C45 C47 C48 117.2(12) . .
C45 C47 H47A 108.0 . .
C48 C47 H47A 108.0 . .
C45 C47 H47B 108.0 . .
C48 C47 H47B 108.0 . .
H47A C47 H47B 107.2 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O3A Cl1 O4A 112.6(8) . .
O3A Cl1 O2A 110.9(8) . .
O4A Cl1 O2A 110.1(9) . .
O3A Cl1 O1A 110.8(9) . .
O4A Cl1 O1A 106.9(7) . .
O2A Cl1 O1A 105.3(7) . .
O1B Cl2 O2B' 115.8(14) . .
O1B Cl2 O4B 135.1(16) . .
O2B' Cl2 O4B 109.0(17) . .
O1B Cl2 O4B' 135.4(19) . .
O2B' Cl2 O4B' 80.2(15) . .
O4B Cl2 O4B' 50.6(14) . .
O1B Cl2 O3B 67.6(16) . .
O2B' Cl2 O3B 120(2) . .
O4B Cl2 O3B 92(2) . .
O4B' Cl2 O3B 143(2) . .
O1B Cl2 O3B' 59.4(18) . .
O2B' Cl2 O3B' 73.9(18) . .
O4B Cl2 O3B' 137(3) . .
O4B' Cl2 O3B' 90(2) . .
O3B Cl2 O3B' 125(2) . .
O1B Cl2 O1B' 98.9(15) . .
O2B' Cl2 O1B' 123.6(14) . .
O4B Cl2 O1B' 51.8(12) . .
O4B' Cl2 O1B' 45.4(13) . .
O3B Cl2 O1B' 114.0(19) . .
O3B' Cl2 O1B' 90(2) . .
O1B Cl2 O2B 126.8(13) . .
O2B' Cl2 O2B 38.2(11) . .
O4B Cl2 O2B 90.3(17) . .
O4B' Cl2 O2B 92.3(16) . .
O3B Cl2 O2B 89(2) . .
O3B' Cl2 O2B 110(2) . .
O1B' Cl2 O2B 134.2(14) . .
Cl2 O1B O3B' 63.3(12) . .
Cl2 O1B O3B 58.2(10) . .
O3B' O1B O3B 119.4(18) . .
O4B' O1B' O4B 61.5(19) . .
O4B' O1B' Cl2 66.0(11) . .
O4B O1B' Cl2 62.9(10) . .
O2B' O2B Cl2 66.0(11) . .
O2B O2B' Cl2 75.8(13) . .
O2B O2B' O3B' 127.0(19) . .
Cl2 O2B' O3B' 54.4(11) . .
O2B O2B' O4B' 93(2) . .
Cl2 O2B' O4B' 50.6(9) . .
O3B' O2B' O4B' 70.1(18) . .
Cl2 O3B O1B 54.2(10) . .
O1B O3B' Cl2 57.2(10) . .
O1B O3B' O2B' 97.1(16) . .
Cl2 O3B' O2B' 51.7(10) . .
O4B' O4B O1B' 53.4(19) . .
O4B' O4B Cl2 64.8(11) . .
O1B' O4B Cl2 65.3(10) . .
O1B' O4B' O4B 65(2) . .
O1B' O4B' Cl2 68.6(11) . .
O4B O4B' Cl2 64.6(11) . .
O1B' O4B' O2B' 116.0(15) . .
O4B O4B' O2B' 96.3(19) . .
Cl2 O4B' O2B' 49.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.891(5) .
Cu1 N1 1.931(5) .
Cu1 O3 1.953(4) .
Cu1 O10 2.024(4) .
Cu1 O11 2.392(5) .
O1 C1 1.320(8) .
C1 C2 1.403(10) .
C1 C6 1.409(10) .
C2 O2 1.349(9) .
C2 C3 1.390(12) .
C3 C4 1.375(13) .
C3 H3 0.9300 .
C4 C5 1.332(12) .
C4 H4 0.9300 .
C5 C6 1.418(11) .
C5 H5 0.9300 .
C6 C8 1.428(10) .
O2 C7 1.445(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N1 1.306(9) .
C8 H8 0.9300 .
N1 C9 1.448(18) .
N1 C9' 1.488(13) .
C10 O3 1.437(8) .
C10 C9 1.515(9) .
C10 C9' 1.549(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
O3 Cu3 1.910(4) .
C9 C11 1.536(10) .
C9 H9 0.9800 .
C11 C12 1.547(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C9' C11' 1.546(9) .
C9' H9' 0.9800 .
C11' C12' 1.542(9) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
Cu2 O4 1.896(5) .
Cu2 N2 1.920(6) .
Cu2 O6 1.951(4) .
Cu2 O7 2.022(4) .
Cu2 O8 2.419(6) .
O4 C13 1.319(9) .
C13 C18 1.397(11) .
C13 C14 1.434(12) .
C14 O5 1.375(12) .
C14 C15 1.393(13) .
C15 C16 1.382(15) .
C15 H15 0.9300 .
C16 C17 1.299(14) .
C16 H16 0.9300 .
C17 C18 1.410(10) .
C17 H17 0.9300 .
C18 C20 1.412(11) .
O5 C19 1.411(12) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N2 1.295(9) .
C20 H20 0.9300 .
N2 C21' 1.445(17) .
N2 C21 1.554(18) .
O6 C22 1.389(15) .
O6 C22' 1.493(17) .
O6 Cu4 1.921(4) .
C21 C22 1.527(9) .
C21 C23 1.533(10) .
C21 H21 0.9800 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.536(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C21' C22' 1.537(9) .
C21' C23' 1.538(10) .
C21' H21' 0.9800 .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
C23' C24' 1.549(10) .
C23' H23C 0.9700 .
C23' H23D 0.9700 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
Cu3 N3 1.934(6) .
Cu3 O7 1.951(5) .
Cu3 O9 1.998(6) .
Cu3 O1W 2.398(6) .
O7 C25 1.335(8) .
C25 C30 1.391(10) .
C25 C26 1.429(11) .
C26 C27 1.367(11) .
C26 O8 1.382(9) .
C27 C28 1.401(14) .
C27 H27 0.9300 .
C28 C29 1.366(14) .
C28 H28 0.9300 .
C29 C30 1.379(11) .
C29 H29 0.9300 .
C30 C32 1.453(11) .
O8 C31 1.410(9) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N3 1.275(9) .
C32 H32 0.9300 .
N3 C33 1.467(10) .
C33 C35 1.468(12) .
C33 C34 1.565(12) .
C33 H33 0.9800 .
C34 O9 1.449(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
O9 H9A 0.9300 .
C35 C36 1.513(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
Cu4 N4 1.934(6) .
Cu4 O10 1.938(4) .
Cu4 O12 2.005(5) .
Cu4 O2W 2.427(6) .
O10 C37 1.335(7) .
C37 C42 1.404(9) .
C37 C38 1.406(9) .
C38 O11 1.377(8) .
C38 C39 1.395(10) .
C39 C40 1.375(11) .
C39 H39 0.9300 .
C40 C41 1.327(11) .
C40 H40 0.9300 .
C41 C42 1.405(10) .
C41 H41 0.9300 .
C42 C44 1.451(10) .
O11 C43 1.421(9) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N4 1.279(9) .
C44 H44 0.9300 .
N4 C45 1.474(10) .
C45 C47 1.464(16) .
C45 C46 1.522(14) .
C45 H45 0.9800 .
C46 O12 1.448(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O12 H12 0.9300 .
C47 C48 1.557(18) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
Cl1 O3A 1.279(9) .
Cl1 O4A 1.318(10) .
Cl1 O2A 1.337(8) .
Cl1 O1A 1.372(10) .
Cl2 O1B 1.359(14) .
Cl2 O2B' 1.392(13) .
Cl2 O4B 1.419(15) .
Cl2 O4B' 1.421(15) .
Cl2 O3B 1.423(16) .
Cl2 O3B' 1.444(16) .
Cl2 O1B' 1.449(14) .
Cl2 O2B 1.476(14) .
O1B O3B' 1.39(4) .
O1B O3B 1.55(3) .
O1B' O4B' 1.11(3) .
O1B' O4B 1.25(3) .
O2B O2B' 0.94(3) .
O2B' O3B' 1.71(4) .
O2B' O4B' 1.81(3) .
O4B O4B' 1.21(3) .
