# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009 


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Biprajit Sarkar'
_publ_contact_author_email       SARKAR@IAC.UNI-STUTTGART.DE

_publ_section_title              
;
Stabilising a Quinonoid-Bridged Dicopper(I)
Complex by Use of a dppf (dppf = (diphenylphosphino)ferrocene)
Backbone
;
loop_
_publ_author_name
'Biprajit Sarkar'
'Pierre Braunstein'
'Ralph Huebner'
'Alexa Paretzki'
'Roberto Pattacini'

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 751134'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C82 H76 Cu2 Fe2 N2 O2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C84 H80 Cl4 Cu2 Fe2 N2 O2 P4'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            black

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1653.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5376(3)
_cell_length_b                   19.2134(5)
_cell_length_c                   23.0786(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9910(10)
_cell_angle_gamma                90.00
_cell_volume                     7747.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14609
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.485
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3407
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37998
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.20
_reflns_number_total             13787
_reflns_number_gt                8645
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The crystals were
of poor quality and displayed very weak reflections at high theta values,
regardless of the crystal dimensions and exposure time. On the other
hand, after a number of attempts, the data gave a satisfactory description
of the connectivity and relatively good refinement parameters.
One of the butyl groups was disordered in two positions with equal
occupancy factors. These atoms were refined with restrained
N-C, C-C distances and C...C angular distances. Atoms C79 and C80,
together with their disordered counterparts were refined with restrained
anisotropic parameters, while C81 and C82 were left isotropic with
constrained thermal parameters. Some of the phenyls carbon atoms
(namely: C54, C55, C66, C67, C70, C71, C72 and C73), close to the
disordered parts of the structure, were refined with restrained anisotropic
displacements. One of the two dichloromethane molecules was found
disordered in two positions having one chloride and the carbon in
common. The disordered chloride was refined with restrained
anisotropic parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+2.9340P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13787
_refine_ls_number_parameters     925
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42933(4) -0.05185(3) 0.21861(3) 0.0403(2) Uani 1 1 d . A .
Cu2 Cu 0.13525(4) 0.21309(3) 0.05702(3) 0.0360(2) Uani 1 1 d . . .
Fe1 Fe 0.58326(4) -0.20799(4) 0.27508(4) 0.0405(2) Uani 1 1 d . . .
Fe2 Fe -0.02260(4) 0.35262(4) -0.01847(3) 0.0360(2) Uani 1 1 d . . .
P1 P 0.39452(8) -0.15028(7) 0.26165(7) 0.0366(4) Uani 1 1 d . . .
P2 P 0.55254(8) -0.03229(7) 0.24877(7) 0.0379(4) Uani 1 1 d . . .
P3 P 0.16359(8) 0.32157(7) 0.02844(7) 0.0351(4) Uani 1 1 d . . .
P4 P 0.00722(8) 0.19864(7) 0.05569(6) 0.0362(4) Uani 1 1 d . . .
N1 N 0.3880(3) -0.0246(2) 0.1383(2) 0.0433(12) Uani 1 1 d D . .
N2 N 0.2118(3) 0.1395(2) 0.03773(19) 0.0382(11) Uani 1 1 d . . .
O1 O 0.3535(2) 0.02951(19) 0.23698(16) 0.0470(10) Uani 1 1 d . . .
O2 O 0.1838(2) 0.18899(18) 0.14101(15) 0.0369(9) Uani 1 1 d . A .
C1 C 0.3200(3) 0.0557(3) 0.1915(2) 0.0361(13) Uani 1 1 d . A .
C6 C 0.3389(3) 0.0271(3) 0.1336(2) 0.0339(13) Uani 1 1 d . A .
C5 C 0.3048(3) 0.0568(3) 0.0824(3) 0.0411(14) Uani 1 1 d . . .
H3 H 0.3185 0.0406 0.0468 0.049 Uiso 1 1 calc R A .
C4 C 0.2500(3) 0.1108(3) 0.0832(2) 0.0355(13) Uani 1 1 d . A .
C3 C 0.2315(3) 0.1381(3) 0.1411(2) 0.0326(13) Uani 1 1 d . . .
C2 C 0.2665(3) 0.1095(3) 0.1916(2) 0.0399(14) Uani 1 1 d . A .
H6 H 0.2538 0.1269 0.2272 0.048 Uiso 1 1 calc R . .
C7 C 0.4667(3) -0.2164(3) 0.2798(3) 0.0373(13) Uani 1 1 d . . .
C8 C 0.4942(3) -0.2651(3) 0.2401(3) 0.0465(16) Uani 1 1 d . . .
H8 H 0.4785 -0.2676 0.2006 0.056 Uiso 1 1 calc R . .
C9 C 0.5492(3) -0.3091(3) 0.2700(3) 0.0511(17) Uani 1 1 d . . .
H9 H 0.5749 -0.3458 0.2540 0.061 Uiso 1 1 calc R . .
C10 C 0.5577(3) -0.2875(3) 0.3279(3) 0.0524(17) Uani 1 1 d . . .
H10 H 0.5909 -0.3069 0.3572 0.063 Uiso 1 1 calc R . .
C11 C 0.5067(3) -0.2305(3) 0.3347(3) 0.0461(15) Uani 1 1 d . . .
H11 H 0.5008 -0.2068 0.3692 0.055 Uiso 1 1 calc R . .
C12 C 0.6138(3) -0.1083(3) 0.2559(3) 0.0407(14) Uani 1 1 d . . .
C13 C 0.6618(3) -0.1336(3) 0.3040(3) 0.0484(16) Uani 1 1 d . . .
H13 H 0.6675 -0.1135 0.3408 0.058 Uiso 1 1 calc R . .
C14 C 0.6998(3) -0.1943(3) 0.2871(4) 0.059(2) Uani 1 1 d . . .
H14 H 0.7340 -0.2212 0.3106 0.071 Uiso 1 1 calc R . .
C15 C 0.6766(3) -0.2066(3) 0.2285(4) 0.062(2) Uani 1 1 d . . .
H15 H 0.6929 -0.2431 0.2063 0.075 Uiso 1 1 calc R . .
C16 C 0.6243(3) -0.1542(3) 0.2088(3) 0.0473(15) Uani 1 1 d . . .
H16 H 0.6006 -0.1503 0.1713 0.057 Uiso 1 1 calc R . .
C17 C 0.3195(3) -0.2013(3) 0.2211(2) 0.0399(14) Uani 1 1 d . . .
C18 C 0.3100(3) -0.2730(3) 0.2286(3) 0.0433(14) Uani 1 1 d . . .
H18 H 0.3427 -0.2973 0.2552 0.052 Uiso 1 1 calc R . .
C19 C 0.2516(3) -0.3075(3) 0.1961(3) 0.0510(16) Uani 1 1 d . . .
H19 H 0.2456 -0.3553 0.2006 0.061 Uiso 1 1 calc R . .
C20 C 0.2029(4) -0.2720(4) 0.1576(3) 0.065(2) Uani 1 1 d . . .
H20 H 0.1640 -0.2958 0.1359 0.077 Uiso 1 1 calc R . .
C21 C 0.2103(4) -0.2009(4) 0.1501(3) 0.071(2) Uani 1 1 d . . .
H21 H 0.1763 -0.1770 0.1241 0.086 Uiso 1 1 calc R . .
C22 C 0.2694(4) -0.1655(3) 0.1821(3) 0.0555(17) Uani 1 1 d . . .
H22 H 0.2751 -0.1178 0.1772 0.067 Uiso 1 1 calc R . .
C23 C 0.3555(3) -0.1357(3) 0.3315(2) 0.0407(14) Uani 1 1 d . . .
C24 C 0.3620(4) -0.0688(3) 0.3555(3) 0.0543(17) Uani 1 1 d . . .
H24 H 0.3851 -0.0335 0.3359 0.065 Uiso 1 1 calc R . .
C25 C 0.3338(5) -0.0553(4) 0.4088(3) 0.072(2) Uani 1 1 d . . .
H25 H 0.3388 -0.0110 0.4249 0.086 Uiso 1 1 calc R . .
C26 C 0.2992(4) -0.1063(5) 0.4376(3) 0.075(2) Uani 1 1 d . . .
H26 H 0.2794 -0.0967 0.4728 0.090 Uiso 1 1 calc R . .
C27 C 0.2932(4) -0.1733(4) 0.4142(3) 0.075(2) Uani 1 1 d . . .
H27 H 0.2704 -0.2086 0.4343 0.090 Uiso 1 1 calc R . .
C28 C 0.3210(4) -0.1871(4) 0.3614(3) 0.0652(19) Uani 1 1 d . . .
H28 H 0.3164 -0.2317 0.3459 0.078 Uiso 1 1 calc R . .
C29 C 0.6053(3) 0.0240(3) 0.2022(2) 0.0405(14) Uani 1 1 d . . .
C30 C 0.5658(4) 0.0690(3) 0.1641(3) 0.0549(17) Uani 1 1 d . . .
H30 H 0.5126 0.0699 0.1624 0.066 Uiso 1 1 calc R . .
C31 C 0.6024(5) 0.1123(4) 0.1285(3) 0.068(2) Uani 1 1 d . . .
H31 H 0.5743 0.1427 0.1035 0.081 Uiso 1 1 calc R . .
C32 C 0.6795(5) 0.1109(4) 0.1298(3) 0.072(2) Uani 1 1 d . . .
H32 H 0.7046 0.1402 0.1056 0.086 Uiso 1 1 calc R . .
C33 C 0.7210(4) 0.0662(3) 0.1667(3) 0.066(2) Uani 1 1 d . . .
H33 H 0.7741 0.0649 0.1671 0.080 Uiso 1 1 calc R . .
C34 C 0.6842(4) 0.0234(3) 0.2032(3) 0.0562(18) Uani 1 1 d . . .
H34 H 0.7126 -0.0061 0.2286 0.067 Uiso 1 1 calc R . .
C35 C 0.5672(3) 0.0081(3) 0.3209(2) 0.0394(14) Uani 1 1 d . . .
C36 C 0.5870(4) 0.0776(3) 0.3271(3) 0.0513(16) Uani 1 1 d . . .
H36 H 0.5965 0.1039 0.2947 0.062 Uiso 1 1 calc R . .
C37 C 0.5925(4) 0.1078(4) 0.3815(3) 0.067(2) Uani 1 1 d . . .
H37 H 0.6060 0.1545 0.3855 0.081 Uiso 1 1 calc R . .
C38 C 0.5784(4) 0.0701(4) 0.4300(3) 0.068(2) Uani 1 1 d . . .
H38 H 0.5817 0.0911 0.4664 0.082 Uiso 1 1 calc R . .
C39 C 0.5594(4) 0.0008(5) 0.4239(3) 0.074(2) Uani 1 1 d . . .
H39 H 0.5513 -0.0255 0.4567 0.089 Uiso 1 1 calc R . .
C40 C 0.5521(4) -0.0303(4) 0.3691(3) 0.0574(18) Uani 1 1 d . . .
H40 H 0.5371 -0.0766 0.3650 0.069 Uiso 1 1 calc R . .
C41 C 0.0922(3) 0.3582(3) -0.0245(2) 0.0346(12) Uani 1 1 d . . .
C42 C 0.0559(3) 0.3195(3) -0.0722(2) 0.0423(14) Uani 1 1 d . . .
H42 H 0.0658 0.2734 -0.0812 0.051 Uiso 1 1 calc R . .
C43 C 0.0026(3) 0.3636(4) -0.1029(3) 0.0520(17) Uani 1 1 d . . .
H43 H -0.0288 0.3514 -0.1359 0.062 Uiso 1 1 calc R . .
C44 C 0.0046(4) 0.4281(3) -0.0762(3) 0.0538(17) Uani 1 1 d . . .
H44 H -0.0255 0.4662 -0.0881 0.065 Uiso 1 1 calc R . .
C45 C 0.0606(3) 0.4264(3) -0.0270(3) 0.0417(14) Uani 1 1 d . . .
H45 H 0.0737 0.4630 -0.0017 0.050 Uiso 1 1 calc R . .
C46 C -0.0516(3) 0.2745(3) 0.0358(2) 0.0355(13) Uani 1 1 d . . .
C47 C -0.0474(3) 0.3398(3) 0.0652(3) 0.0442(14) Uani 1 1 d . . .
H47 H -0.0147 0.3505 0.0979 0.053 Uiso 1 1 calc R . .
C48 C -0.1009(4) 0.3855(3) 0.0363(3) 0.0550(17) Uani 1 1 d . . .
H48 H -0.1102 0.4312 0.0471 0.066 Uiso 1 1 calc R . .
C49 C -0.1381(3) 0.3499(3) -0.0118(3) 0.0513(16) Uani 1 1 d . . .
H49 H -0.1755 0.3683 -0.0385 0.062 Uiso 1 1 calc R . .
C50 C -0.1082(3) 0.2809(3) -0.0121(3) 0.0433(14) Uani 1 1 d . . .
H50 H -0.1230 0.2463 -0.0388 0.052 Uiso 1 1 calc R . .
C51 C 0.2530(3) 0.3297(3) -0.0067(3) 0.0452(15) Uani 1 1 d . . .
C52 C 0.2567(4) 0.3578(3) -0.0621(3) 0.0620(19) Uani 1 1 d . . .
H52 H 0.2127 0.3758 -0.0820 0.074 Uiso 1 1 calc R . .
C53 C 0.3253(5) 0.3591(4) -0.0878(4) 0.087(3) Uani 1 1 d . . .
H53 H 0.3277 0.3773 -0.1250 0.104 Uiso 1 1 calc R . .
C54 C 0.3895(5) 0.3329(5) -0.0571(5) 0.096(3) Uani 1 1 d U . .
H54 H 0.4360 0.3338 -0.0736 0.115 Uiso 1 1 calc R . .
C55 C 0.3864(4) 0.3060(5) -0.0035(5) 0.095(3) Uani 1 1 d U . .
H55 H 0.4309 0.2894 0.0167 0.114 Uiso 1 1 calc R . .
C56 C 0.3184(4) 0.3026(4) 0.0217(4) 0.075(2) Uani 1 1 d . . .
H56 H 0.3166 0.2819 0.0580 0.090 Uiso 1 1 calc R . .
C57 C 0.1734(3) 0.3905(3) 0.0833(3) 0.0378(14) Uani 1 1 d . . .
C58 C 0.2121(4) 0.4521(3) 0.0752(3) 0.0517(17) Uani 1 1 d . . .
H58 H 0.2361 0.4588 0.0413 0.062 Uiso 1 1 calc R . .
C59 C 0.2156(4) 0.5040(3) 0.1172(4) 0.062(2) Uani 1 1 d . . .
H59 H 0.2427 0.5448 0.1120 0.074 Uiso 1 1 calc R . .
C60 C 0.1793(5) 0.4944(4) 0.1653(4) 0.073(2) Uani 1 1 d . . .
H60 H 0.1807 0.5298 0.1929 0.087 Uiso 1 1 calc R . .
C61 C 0.1402(4) 0.4344(4) 0.1753(3) 0.072(2) Uani 1 1 d . . .
H61 H 0.1156 0.4292 0.2092 0.086 Uiso 1 1 calc R . .
C62 C 0.1378(4) 0.3815(3) 0.1339(3) 0.0524(17) Uani 1 1 d . . .
H62 H 0.1123 0.3401 0.1403 0.063 Uiso 1 1 calc R . .
C63 C -0.0268(4) 0.1751(3) 0.1253(3) 0.0504(16) Uani 1 1 d . . .
C64 C -0.0892(4) 0.2059(4) 0.1483(3) 0.072(2) Uani 1 1 d . . .
H64 H -0.1138 0.2427 0.1282 0.086 Uiso 1 1 calc R . .
C65 C -0.1162(6) 0.1842(6) 0.1995(4) 0.098(3) Uani 1 1 d . . .
H65 H -0.1594 0.2049 0.2129 0.117 Uiso 1 1 calc R . .
C66 C -0.0799(6) 0.1333(6) 0.2298(4) 0.093(3) Uani 1 1 d U . .
H66 H -0.0965 0.1209 0.2655 0.112 Uiso 1 1 calc R . .
C67 C -0.0162(6) 0.0968(5) 0.2095(4) 0.098(3) Uani 1 1 d U . .
H67 H 0.0064 0.0594 0.2299 0.117 Uiso 1 1 calc R . .
C68 C 0.0113(4) 0.1208(4) 0.1560(3) 0.074(2) Uani 1 1 d . . .
H68 H 0.0541 0.1003 0.1419 0.089 Uiso 1 1 calc R . .
C69 C -0.0407(3) 0.1330(3) 0.0084(3) 0.0430(15) Uani 1 1 d . . .
C70 C -0.0026(5) 0.1009(4) -0.0318(4) 0.084(2) Uani 1 1 d U . .
H70 H 0.0485 0.1120 -0.0348 0.101 Uiso 1 1 calc R . .
C71 C -0.0384(6) 0.0502(5) -0.0701(4) 0.111(3) Uani 1 1 d U . .
H71 H -0.0109 0.0282 -0.0975 0.133 Uiso 1 1 calc R . .
C72 C -0.1130(5) 0.0345(4) -0.0660(4) 0.090(3) Uani 1 1 d U . .
H72 H -0.1377 0.0030 -0.0918 0.108 Uiso 1 1 calc R . .
C73 C -0.1518(5) 0.0649(4) -0.0242(4) 0.078(2) Uani 1 1 d U . .
H73 H -0.2024 0.0524 -0.0206 0.093 Uiso 1 1 calc R . .
C74 C -0.1171(4) 0.1141(3) 0.0130(3) 0.0631(19) Uani 1 1 d . . .
H74 H -0.1445 0.1346 0.0412 0.076 Uiso 1 1 calc R . .
C75 C 0.2291(4) 0.1148(3) -0.0201(3) 0.0582(18) Uani 1 1 d . . .
H75A H 0.2081 0.0684 -0.0259 0.070 Uiso 1 1 calc R . .
H75B H 0.2843 0.1112 -0.0205 0.070 Uiso 1 1 calc R . .
C76 C 0.1994(4) 0.1593(4) -0.0700(3) 0.0654(19) Uani 1 1 d . . .
H76A H 0.2285 0.2022 -0.0697 0.078 Uiso 1 1 calc R . .
H76B H 0.1463 0.1710 -0.0659 0.078 Uiso 1 1 calc R . .
C77 C 0.2053(5) 0.1219(4) -0.1273(3) 0.080(2) Uani 1 1 d . . .
H77A H 0.2030 0.1563 -0.1582 0.096 Uiso 1 1 calc R . .
H77B H 0.2549 0.0994 -0.1262 0.096 Uiso 1 1 calc R . .
C78 C 0.1453(6) 0.0690(6) -0.1417(4) 0.118(4) Uani 1 1 d . . .
H78A H 0.1458 0.0355 -0.1108 0.177 Uiso 1 1 calc R . .
H78B H 0.1551 0.0459 -0.1772 0.177 Uiso 1 1 calc R . .
H78C H 0.0962 0.0913 -0.1465 0.177 Uiso 1 1 calc R . .
C79B C 0.4182(13) -0.0491(10) 0.0835(7) 0.067(6) Uani 0.50 1 d PDU A 2
H79A H 0.4641 -0.0239 0.0759 0.081 Uiso 0.50 1 calc PR A 2
H79B H 0.3803 -0.0435 0.0507 0.081 Uiso 0.50 1 calc PR A 2
C79A C 0.4001(11) -0.0620(10) 0.0840(6) 0.057(5) Uani 0.50 1 d PDU A 1
H79C H 0.4049 -0.0286 0.0530 0.069 Uiso 0.50 1 calc PR A 1
H79D H 0.3559 -0.0911 0.0731 0.069 Uiso 0.50 1 calc PR A 1
C80A C 0.4730(8) -0.1081(7) 0.0911(6) 0.054(4) Uani 0.50 1 d PDU A 1
H80A H 0.5181 -0.0789 0.0975 0.065 Uiso 0.50 1 calc PR A 1
H80B H 0.4709 -0.1386 0.1244 0.065 Uiso 0.50 1 calc PR A 1
C80B C 0.4363(12) -0.1283(9) 0.0954(8) 0.091(6) Uani 0.50 1 d PDU A 2
H80C H 0.4701 -0.1313 0.1309 0.109 Uiso 0.50 1 calc PR A 2
H80D H 0.3888 -0.1511 0.1030 0.109 Uiso 0.50 1 calc PR A 2
C81A C 0.4779(12) -0.1514(10) 0.0362(8) 0.100 Uiso 0.50 1 d PD A 1
H81A H 0.5255 -0.1775 0.0393 0.120 Uiso 0.50 1 calc PR A 1
H81B H 0.4781 -0.1207 0.0029 0.120 Uiso 0.50 1 calc PR A 1
C81B C 0.4717(12) -0.1696(10) 0.0496(8) 0.100 Uiso 0.50 1 d PD A 2
H81C H 0.4330 -0.1835 0.0192 0.120 Uiso 0.50 1 calc PR A 2
H81D H 0.4960 -0.2112 0.0665 0.120 Uiso 0.50 1 calc PR A 2
C82A C 0.4080(11) -0.2037(10) 0.0267(9) 0.120 Uiso 0.50 1 d PD A 1
H82A H 0.4020 -0.2283 0.0623 0.180 Uiso 0.50 1 calc PR A 1
H82B H 0.4176 -0.2364 -0.0033 0.180 Uiso 0.50 1 calc PR A 1
H82C H 0.3621 -0.1782 0.0153 0.180 Uiso 0.50 1 calc PR A 1
C82B C 0.5323(11) -0.1214(10) 0.0244(9) 0.120 Uiso 0.50 1 d PD A 2
H82D H 0.5090 -0.0777 0.0130 0.180 Uiso 0.50 1 calc PR A 2
H82E H 0.5512 -0.1433 -0.0090 0.180 Uiso 0.50 1 calc PR A 2
H82F H 0.5740 -0.1136 0.0534 0.180 Uiso 0.50 1 calc PR A 2
C83 C 0.1077(7) 0.2527(6) 0.2495(4) 0.134(4) Uani 1 1 d . . .
H83A H 0.1472 0.2847 0.2395 0.160 Uiso 1 1 calc R . .
H83B H 0.0928 0.2248 0.2154 0.160 Uiso 1 1 calc R . .
C84 C 0.8263(6) 0.4667(7) 0.2167(5) 0.125(4) Uani 1 1 d U . .
H84A H 0.7767 0.4484 0.2022 0.151 Uiso 1 1 calc R B 1
H84B H 0.8204 0.4953 0.2506 0.151 Uiso 1 1 calc R B 1
Cl1 Cl 0.0308(2) 0.2990(2) 0.2676(2) 0.209(2) Uani 1 1 d . . .
Cl2 Cl 0.1451(2) 0.19856(19) 0.30499(15) 0.1598(14) Uani 1 1 d . . .
Cl3 Cl 0.8662(3) 0.5112(2) 0.16555(15) 0.1845(18) Uani 1 1 d U C .
Cl4A Cl 0.8898(9) 0.4020(6) 0.2322(6) 0.259(6) Uani 0.50 1 d PU C 1
Cl4B Cl 0.8834(5) 0.4460(5) 0.2767(4) 0.167(3) Uani 0.50 1 d PU C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0369(4) 0.0262(4) 0.0547(4) 0.0038(3) -0.0146(3) 0.0046(3)
Cu2 0.0330(4) 0.0246(3) 0.0485(4) 0.0039(3) -0.0080(3) 0.0037(3)
Fe1 0.0295(4) 0.0233(4) 0.0663(6) 0.0062(4) -0.0096(4) 0.0015(3)
Fe2 0.0313(4) 0.0298(4) 0.0456(5) 0.0044(4) -0.0037(4) 0.0036(3)
P1 0.0302(8) 0.0261(7) 0.0514(9) 0.0013(7) -0.0082(7) 0.0006(6)
P2 0.0353(8) 0.0235(7) 0.0522(9) 0.0045(7) -0.0113(7) -0.0009(6)
P3 0.0296(7) 0.0227(7) 0.0515(9) 0.0020(7) -0.0053(7) 0.0001(6)
P4 0.0325(8) 0.0279(7) 0.0465(9) 0.0062(7) -0.0054(7) -0.0035(6)
N1 0.044(3) 0.034(3) 0.050(3) -0.003(2) -0.011(2) 0.012(2)
N2 0.042(3) 0.027(2) 0.044(3) -0.002(2) -0.009(2) 0.008(2)
O1 0.055(2) 0.036(2) 0.047(2) 0.0033(19) -0.014(2) 0.0134(19)
O2 0.038(2) 0.0282(19) 0.043(2) -0.0006(17) -0.0088(17) 0.0071(17)
C1 0.031(3) 0.025(3) 0.049(3) 0.000(3) -0.013(3) -0.002(2)
C6 0.030(3) 0.020(3) 0.048(3) 0.000(3) -0.013(3) 0.000(2)
C5 0.044(3) 0.031(3) 0.046(3) -0.007(3) -0.007(3) 0.007(3)
C4 0.031(3) 0.019(3) 0.054(4) 0.001(3) -0.006(3) -0.002(2)
C3 0.026(3) 0.021(3) 0.048(3) 0.000(2) -0.010(2) -0.004(2)
C2 0.045(3) 0.032(3) 0.041(3) -0.002(3) -0.011(3) 0.007(3)
C7 0.030(3) 0.019(3) 0.061(4) 0.007(3) -0.004(3) -0.003(2)
C8 0.031(3) 0.031(3) 0.074(4) -0.002(3) -0.013(3) -0.003(3)
C9 0.038(3) 0.026(3) 0.088(5) 0.001(3) 0.002(3) 0.002(3)
C10 0.035(3) 0.033(3) 0.086(5) 0.019(3) -0.011(3) 0.005(3)
C11 0.039(3) 0.038(3) 0.059(4) 0.009(3) -0.010(3) 0.000(3)
C12 0.027(3) 0.030(3) 0.063(4) 0.009(3) -0.009(3) 0.001(2)
C13 0.034(3) 0.034(3) 0.074(4) 0.006(3) -0.019(3) -0.005(3)
C14 0.028(3) 0.034(3) 0.112(6) 0.019(4) -0.017(4) -0.002(3)
C15 0.037(4) 0.037(4) 0.113(6) 0.002(4) 0.008(4) 0.002(3)
C16 0.044(3) 0.036(3) 0.061(4) 0.012(3) 0.001(3) 0.001(3)
C17 0.035(3) 0.038(3) 0.045(3) -0.001(3) -0.004(3) 0.000(3)
C18 0.035(3) 0.033(3) 0.060(4) 0.000(3) -0.002(3) -0.004(3)
C19 0.039(3) 0.042(3) 0.071(4) -0.001(3) 0.002(3) -0.007(3)
C20 0.056(4) 0.076(5) 0.058(4) -0.007(4) -0.012(4) -0.028(4)
C21 0.062(5) 0.065(5) 0.080(5) 0.006(4) -0.035(4) -0.006(4)
C22 0.055(4) 0.043(4) 0.065(4) 0.010(3) -0.017(3) -0.010(3)
C23 0.035(3) 0.035(3) 0.049(3) -0.002(3) -0.010(3) 0.004(3)
C24 0.062(4) 0.048(4) 0.053(4) -0.008(3) 0.003(3) -0.003(3)
C25 0.088(6) 0.061(5) 0.064(5) -0.011(4) -0.001(4) -0.008(4)
C26 0.053(4) 0.104(7) 0.069(5) -0.025(5) 0.005(4) -0.001(5)
C27 0.073(5) 0.084(6) 0.069(5) 0.004(5) 0.016(4) -0.022(5)
C28 0.072(5) 0.054(4) 0.072(5) -0.010(4) 0.018(4) -0.011(4)
C29 0.046(4) 0.022(3) 0.053(4) -0.005(3) -0.004(3) 0.003(3)
C30 0.061(4) 0.037(3) 0.066(4) 0.010(3) 0.001(4) 0.006(3)
C31 0.092(6) 0.051(4) 0.062(5) 0.021(4) 0.018(4) 0.012(4)
C32 0.091(6) 0.046(4) 0.081(5) 0.009(4) 0.029(5) -0.007(4)
C33 0.059(4) 0.050(4) 0.093(6) -0.004(4) 0.020(4) -0.010(4)
C34 0.048(4) 0.038(3) 0.081(5) 0.010(3) -0.007(4) -0.001(3)
C35 0.034(3) 0.037(3) 0.044(3) 0.000(3) -0.012(3) 0.004(3)
C36 0.056(4) 0.036(3) 0.059(4) -0.005(3) -0.007(3) 0.002(3)
C37 0.065(5) 0.056(4) 0.080(5) -0.011(4) -0.002(4) -0.001(4)
C38 0.065(5) 0.083(6) 0.055(4) -0.019(4) -0.006(4) 0.015(4)
C39 0.072(5) 0.096(6) 0.054(5) 0.014(4) 0.006(4) 0.005(5)
C40 0.065(4) 0.051(4) 0.054(4) 0.004(3) -0.010(3) -0.007(3)
C41 0.034(3) 0.029(3) 0.041(3) 0.003(3) 0.000(2) -0.001(2)
C42 0.035(3) 0.046(3) 0.045(3) -0.006(3) 0.003(3) -0.002(3)
C43 0.046(4) 0.069(5) 0.039(3) 0.010(3) -0.006(3) 0.001(3)
C44 0.048(4) 0.045(4) 0.067(4) 0.020(3) -0.003(3) 0.002(3)
C45 0.040(3) 0.029(3) 0.054(4) 0.009(3) -0.004(3) 0.003(3)
C46 0.029(3) 0.032(3) 0.045(3) 0.003(3) 0.001(2) -0.001(2)
C47 0.046(3) 0.042(3) 0.045(3) -0.001(3) 0.009(3) -0.001(3)
C48 0.050(4) 0.040(4) 0.077(5) -0.002(3) 0.017(4) 0.010(3)
C49 0.030(3) 0.050(4) 0.074(4) 0.014(4) 0.003(3) 0.009(3)
C50 0.034(3) 0.046(3) 0.049(3) 0.005(3) -0.004(3) -0.002(3)
C51 0.035(3) 0.030(3) 0.070(4) -0.007(3) 0.002(3) -0.002(3)
C52 0.050(4) 0.048(4) 0.091(6) 0.001(4) 0.024(4) -0.009(3)
C53 0.092(7) 0.073(5) 0.101(6) -0.007(5) 0.035(6) -0.020(5)
C54 0.050(5) 0.102(7) 0.140(8) -0.019(6) 0.034(5) -0.008(5)
C55 0.042(4) 0.111(7) 0.132(7) -0.023(6) 0.003(5) 0.009(4)
C56 0.033(4) 0.082(5) 0.109(6) -0.005(5) 0.001(4) 0.010(4)
C57 0.032(3) 0.024(3) 0.054(4) -0.003(3) -0.015(3) 0.003(2)
C58 0.055(4) 0.033(3) 0.064(4) 0.003(3) -0.017(3) -0.002(3)
C59 0.067(5) 0.029(3) 0.083(5) -0.002(4) -0.028(4) 0.002(3)
C60 0.075(5) 0.046(4) 0.089(6) -0.023(4) -0.036(5) 0.015(4)
C61 0.068(5) 0.087(6) 0.057(4) -0.020(4) -0.008(4) 0.017(4)
C62 0.053(4) 0.051(4) 0.051(4) -0.004(3) -0.008(3) 0.002(3)
C63 0.043(4) 0.054(4) 0.052(4) 0.017(3) -0.011(3) -0.009(3)
C64 0.068(5) 0.088(6) 0.062(5) 0.016(4) 0.016(4) -0.007(4)
C65 0.097(7) 0.126(8) 0.072(6) 0.022(6) 0.017(5) -0.017(6)
C66 0.087(6) 0.126(8) 0.066(5) 0.010(5) 0.008(5) -0.045(6)
C67 0.108(7) 0.104(6) 0.075(5) 0.050(5) -0.026(5) -0.037(6)
C68 0.066(5) 0.084(5) 0.070(5) 0.028(4) -0.009(4) -0.012(4)
C69 0.045(4) 0.029(3) 0.054(4) 0.006(3) -0.003(3) -0.003(3)
C70 0.073(5) 0.092(6) 0.088(5) -0.034(5) 0.014(4) -0.035(5)
C71 0.110(7) 0.106(7) 0.121(7) -0.060(6) 0.032(6) -0.038(6)
C72 0.091(6) 0.069(5) 0.105(6) -0.021(5) -0.015(5) -0.022(5)
C73 0.064(5) 0.054(4) 0.111(6) 0.006(4) -0.022(5) -0.029(4)
C74 0.050(4) 0.055(4) 0.082(5) 0.003(4) -0.006(4) -0.016(3)
C75 0.066(4) 0.052(4) 0.055(4) -0.003(3) -0.005(3) 0.025(3)
C76 0.080(5) 0.053(4) 0.064(5) 0.000(4) 0.011(4) -0.002(4)
C77 0.116(7) 0.074(5) 0.052(5) 0.008(4) 0.019(5) 0.005(5)
C78 0.143(10) 0.135(10) 0.075(6) -0.012(6) 0.003(6) 0.025(8)
C79B 0.062(9) 0.067(9) 0.069(8) -0.001(7) -0.018(6) 0.028(7)
C79A 0.056(8) 0.057(8) 0.056(7) 0.010(6) -0.005(6) 0.028(6)
C80A 0.046(6) 0.055(6) 0.062(6) -0.006(6) 0.000(6) 0.021(6)
C80B 0.087(9) 0.102(9) 0.085(8) -0.007(7) 0.019(7) 0.010(7)
C83 0.156(11) 0.134(10) 0.105(8) -0.004(7) -0.016(7) 0.030(8)
C84 0.095(7) 0.159(11) 0.121(8) 0.040(8) 0.002(6) -0.024(7)
Cl1 0.115(3) 0.173(4) 0.339(6) -0.082(4) 0.018(3) -0.009(2)
Cl2 0.198(4) 0.155(3) 0.136(3) 0.026(2) 0.067(3) -0.006(3)
Cl3 0.234(4) 0.198(4) 0.119(2) 0.028(3) 0.006(3) -0.085(3)
Cl4A 0.333(17) 0.172(10) 0.276(15) 0.034(9) 0.043(13) 0.039(10)
Cl4B 0.146(6) 0.192(8) 0.156(7) 0.091(6) -0.026(5) -0.031(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 N1 2.001(4) . ?
Cu1 O1 2.119(4) . ?
Cu1 P2 2.2435(15) . ?
Cu1 P1 2.2452(16) . ?
Cu2 N2 2.026(4) . ?
Cu2 O2 2.100(3) . ?
Cu2 P3 2.2547(15) . ?
Cu2 P4 2.2600(16) . ?
Fe1 C8 2.019(5) . ?
Fe1 C16 2.029(6) . ?
Fe1 C10 2.030(6) . ?
Fe1 C9 2.034(6) . ?
Fe1 C15 2.034(7) . ?
Fe1 C12 2.047(5) . ?
Fe1 C11 2.051(6) . ?
Fe1 C14 2.055(6) . ?
Fe1 C13 2.056(5) . ?
Fe1 C7 2.063(5) . ?
Fe2 C47 2.031(6) . ?
Fe2 C42 2.033(6) . ?
Fe2 C41 2.033(5) . ?
Fe2 C49 2.046(6) . ?
Fe2 C43 2.047(6) . ?
Fe2 C48 2.047(6) . ?
Fe2 C46 2.048(5) . ?
Fe2 C50 2.052(6) . ?
Fe2 C44 2.052(6) . ?
Fe2 C45 2.056(6) . ?
P1 C7 1.816(5) . ?
P1 C23 1.827(6) . ?
P1 C17 1.831(5) . ?
P2 C12 1.812(5) . ?
P2 C29 1.831(6) . ?
P2 C35 1.834(6) . ?
P3 C41 1.814(5) . ?
P3 C57 1.829(5) . ?
P3 C51 1.833(6) . ?
P4 C63 1.818(7) . ?
P4 C46 1.820(5) . ?
P4 C69 1.824(6) . ?
N1 C6 1.312(6) . ?
N1 C79A 1.476(12) . ?
N1 C79B 1.489(13) . ?
N2 C4 1.315(7) . ?
N2 C75 1.473(7) . ?
O1 C1 1.262(6) . ?
O2 C3 1.287(6) . ?
C1 C2 1.397(7) . ?
C1 C6 1.509(8) . ?
C6 C5 1.400(7) . ?
C5 C4 1.416(7) . ?
C5 H3 0.9300 . ?
C4 C3 1.498(8) . ?
C3 C2 1.383(7) . ?
C2 H6 0.9300 . ?
C7 C11 1.420(8) . ?
C7 C8 1.423(8) . ?
C8 C9 1.418(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.431(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.420(8) . ?
C12 C16 1.424(8) . ?
C13 C14 1.415(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.386(8) . ?
C17 C18 1.399(8) . ?
C18 C19 1.385(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.376(9) . ?
C23 C24 1.400(8) . ?
C24 C25 1.389(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.377(8) . ?
C29 C34 1.382(8) . ?
C30 C31 1.368(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.351(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.380(8) . ?
C35 C36 1.384(8) . ?
C36 C37 1.379(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C45 1.422(7) . ?
C41 C42 1.431(7) . ?
C42 C43 1.407(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.435(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C50 1.426(7) . ?
C46 C47 1.426(8) . ?
C47 C48 1.411(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.414(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.426(8) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.374(9) . ?
C51 C52 1.393(9) . ?
C52 C53 1.388(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.346(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.381(8) . ?
C57 C58 1.387(8) . ?
C58 C59 1.388(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.341(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.371(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.395(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.390(10) . ?
C63 C68 1.398(9) . ?
C64 C65 1.376(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.332(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.431(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.440(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.341(9) . ?
C69 C74 1.402(9) . ?
C70 C71 1.424(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.353(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.361(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.382(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.491(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.516(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.480(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79B C80B 1.574(14) . ?
C79B H79A 0.9700 . ?
C79B H79B 0.9700 . ?
C79A C80A 1.553(13) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C80A C81A 1.523(13) . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C80B C81B 1.498(13) . ?
C80B H80C 0.9700 . ?
C80B H80D 0.9700 . ?
C81A C82A 1.586(13) . ?
C81A H81A 0.9700 . ?
C81A H81B 0.9700 . ?
C81B C82B 1.562(13) . ?
C81B H81C 0.9700 . ?
C81B H81D 0.9700 . ?
C82A H82A 0.9600 . ?
C82A H82B 0.9600 . ?
C82A H82C 0.9600 . ?
C82B H82D 0.9600 . ?
C82B H82E 0.9600 . ?
C82B H82F 0.9600 . ?
C83 Cl1 1.698(11) . ?
C83 Cl2 1.733(10) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 Cl3 1.661(10) . ?
C84 Cl4B 1.684(12) . ?
C84 Cl4A 1.686(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?

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 Cu1 O1 78.99(16) . . ?
N1 Cu1 P2 120.33(15) . . ?
O1 Cu1 P2 114.75(11) . . ?
N1 Cu1 P1 122.69(14) . . ?
O1 Cu1 P1 109.48(12) . . ?
P2 Cu1 P1 107.19(5) . . ?
N2 Cu2 O2 79.95(16) . . ?
N2 Cu2 P3 114.43(14) . . ?
O2 Cu2 P3 113.06(10) . . ?
N2 Cu2 P4 126.02(13) . . ?
O2 Cu2 P4 107.96(11) . . ?
P3 Cu2 P4 110.71(5) . . ?
C8 Fe1 C16 106.7(3) . . ?
C8 Fe1 C10 68.1(3) . . ?
C16 Fe1 C10 161.4(3) . . ?
C8 Fe1 C9 41.0(2) . . ?
C16 Fe1 C9 124.4(3) . . ?
C10 Fe1 C9 40.2(3) . . ?
C8 Fe1 C15 115.2(3) . . ?
C16 Fe1 C15 40.6(2) . . ?
C10 Fe1 C15 123.9(2) . . ?
C9 Fe1 C15 103.2(3) . . ?
C8 Fe1 C12 129.0(2) . . ?
C16 Fe1 C12 40.9(2) . . ?
C10 Fe1 C12 155.5(3) . . ?
C9 Fe1 C12 164.3(3) . . ?
C15 Fe1 C12 68.6(2) . . ?
C8 Fe1 C11 67.9(3) . . ?
C16 Fe1 C11 155.4(2) . . ?
C10 Fe1 C11 41.1(2) . . ?
C9 Fe1 C11 68.3(3) . . ?
C15 Fe1 C11 163.9(2) . . ?
C12 Fe1 C11 122.8(2) . . ?
C8 Fe1 C14 148.1(3) . . ?
C16 Fe1 C14 67.8(3) . . ?
C10 Fe1 C14 106.5(2) . . ?
C9 Fe1 C14 114.4(2) . . ?
C15 Fe1 C14 39.9(3) . . ?
C12 Fe1 C14 68.5(2) . . ?
C11 Fe1 C14 129.7(3) . . ?
C8 Fe1 C13 168.8(2) . . ?
C16 Fe1 C13 67.6(3) . . ?
C10 Fe1 C13 120.3(3) . . ?
C9 Fe1 C13 150.2(2) . . ?
C15 Fe1 C13 67.4(3) . . ?
C12 Fe1 C13 40.5(2) . . ?
C11 Fe1 C13 112.8(3) . . ?
C14 Fe1 C13 40.3(2) . . ?
C8 Fe1 C7 40.8(2) . . ?
C16 Fe1 C7 119.9(2) . . ?
C10 Fe1 C7 68.7(2) . . ?
C9 Fe1 C7 69.0(2) . . ?
C15 Fe1 C7 151.1(3) . . ?
C12 Fe1 C7 111.3(2) . . ?
C11 Fe1 C7 40.4(2) . . ?
C14 Fe1 C7 168.9(3) . . ?
C13 Fe1 C7 132.5(2) . . ?
C47 Fe2 C42 138.9(2) . . ?
C47 Fe2 C41 111.5(2) . . ?
C42 Fe2 C41 41.2(2) . . ?
C47 Fe2 C49 68.3(3) . . ?
C42 Fe2 C49 140.0(2) . . ?
C41 Fe2 C49 178.4(2) . . ?
C47 Fe2 C43 179.0(3) . . ?
C42 Fe2 C43 40.4(2) . . ?
C41 Fe2 C43 68.4(2) . . ?
C49 Fe2 C43 111.8(3) . . ?
C47 Fe2 C48 40.5(2) . . ?
C42 Fe2 C48 179.4(3) . . ?
C41 Fe2 C48 138.4(2) . . ?
C49 Fe2 C48 40.4(3) . . ?
C43 Fe2 C48 140.2(3) . . ?
C47 Fe2 C46 40.9(2) . . ?
C42 Fe2 C46 111.1(2) . . ?
C41 Fe2 C46 112.4(2) . . ?
C49 Fe2 C46 68.6(2) . . ?
C43 Fe2 C46 138.1(2) . . ?
C48 Fe2 C46 68.5(2) . . ?
C47 Fe2 C50 68.4(2) . . ?
C42 Fe2 C50 111.8(2) . . ?
C41 Fe2 C50 140.8(2) . . ?
C49 Fe2 C50 40.7(2) . . ?
C43 Fe2 C50 110.9(3) . . ?
C48 Fe2 C50 68.2(3) . . ?
C46 Fe2 C50 40.7(2) . . ?
C47 Fe2 C44 141.6(3) . . ?
C42 Fe2 C44 67.5(3) . . ?
C41 Fe2 C44 68.4(2) . . ?
C49 Fe2 C44 110.7(2) . . ?
C43 Fe2 C44 39.4(2) . . ?
C48 Fe2 C44 112.9(3) . . ?
C46 Fe2 C44 177.3(2) . . ?
C50 Fe2 C44 137.2(2) . . ?
C47 Fe2 C45 112.8(2) . . ?
C42 Fe2 C45 68.5(2) . . ?
C41 Fe2 C45 40.7(2) . . ?
C49 Fe2 C45 137.8(2) . . ?
C43 Fe2 C45 67.9(2) . . ?
C48 Fe2 C45 111.5(2) . . ?
C46 Fe2 C45 141.3(2) . . ?
C50 Fe2 C45 177.9(2) . . ?
C44 Fe2 C45 40.9(2) . . ?
C7 P1 C23 102.2(3) . . ?
C7 P1 C17 101.5(2) . . ?
C23 P1 C17 103.0(3) . . ?
C7 P1 Cu1 118.70(18) . . ?
C23 P1 Cu1 113.46(19) . . ?
C17 P1 Cu1 115.84(19) . . ?
C12 P2 C29 101.8(3) . . ?
C12 P2 C35 102.9(3) . . ?
C29 P2 C35 104.1(3) . . ?
C12 P2 Cu1 116.13(18) . . ?
C29 P2 Cu1 116.05(18) . . ?
C35 P2 Cu1 114.06(19) . . ?
C41 P3 C57 101.7(2) . . ?
C41 P3 C51 103.6(3) . . ?
C57 P3 C51 102.3(3) . . ?
C41 P3 Cu2 113.51(17) . . ?
C57 P3 Cu2 118.4(2) . . ?
C51 P3 Cu2 115.29(19) . . ?
C63 P4 C46 101.5(3) . . ?
C63 P4 C69 100.8(3) . . ?
C46 P4 C69 100.4(2) . . ?
C63 P4 Cu2 114.85(19) . . ?
C46 P4 Cu2 116.46(18) . . ?
C69 P4 Cu2 119.9(2) . . ?
C6 N1 C79A 116.2(7) . . ?
C6 N1 C79B 116.7(8) . . ?
C6 N1 Cu1 117.2(4) . . ?
C79A N1 Cu1 126.2(7) . . ?
C79B N1 Cu1 125.2(8) . . ?
C4 N2 C75 117.2(4) . . ?
C4 N2 Cu2 114.7(4) . . ?
C75 N2 Cu2 128.1(3) . . ?
C1 O1 Cu1 112.5(4) . . ?
C3 O2 Cu2 112.4(3) . . ?
O1 C1 C2 123.9(5) . . ?
O1 C1 C6 118.0(5) . . ?
C2 C1 C6 118.1(5) . . ?
N1 C6 C5 127.4(5) . . ?
N1 C6 C1 113.3(4) . . ?
C5 C6 C1 119.3(5) . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H3 119.0 . . ?
C4 C5 H3 119.0 . . ?
N2 C4 C5 126.6(5) . . ?
N2 C4 C3 115.5(4) . . ?
C5 C4 C3 117.9(5) . . ?
O2 C3 C2 122.9(5) . . ?
O2 C3 C4 117.1(4) . . ?
C2 C3 C4 120.0(5) . . ?
C3 C2 C1 122.7(5) . . ?
C3 C2 H6 118.6 . . ?
C1 C2 H6 118.6 . . ?
C11 C7 C8 106.3(5) . . ?
C11 C7 P1 128.4(5) . . ?
C8 C7 P1 125.4(4) . . ?
C11 C7 Fe1 69.4(3) . . ?
C8 C7 Fe1 67.9(3) . . ?
P1 C7 Fe1 127.4(3) . . ?
C9 C8 C7 109.5(5) . . ?
C9 C8 Fe1 70.1(3) . . ?
C7 C8 Fe1 71.3(3) . . ?
C9 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
Fe1 C8 H8 125.0 . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 69.0(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C11 108.5(5) . . ?
C9 C10 Fe1 70.1(4) . . ?
C11 C10 Fe1 70.3(3) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 125.5 . . ?
C7 C11 C10 108.3(6) . . ?
C7 C11 Fe1 70.3(3) . . ?
C10 C11 Fe1 68.7(4) . . ?
C7 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 126.8 . . ?
C13 C12 C16 106.2(5) . . ?
C13 C12 P2 130.8(5) . . ?
C16 C12 P2 123.0(4) . . ?
C13 C12 Fe1 70.1(3) . . ?
C16 C12 Fe1 68.9(3) . . ?
P2 C12 Fe1 127.6(3) . . ?
C14 C13 C12 109.0(6) . . ?
C14 C13 Fe1 69.8(3) . . ?
C12 C13 Fe1 69.4(3) . . ?
C14 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
Fe1 C13 H13 126.9 . . ?
C15 C14 C13 107.6(5) . . ?
C15 C14 Fe1 69.2(4) . . ?
C13 C14 Fe1 69.9(3) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe1 C14 H14 126.2 . . ?
C14 C15 C16 108.6(6) . . ?
C14 C15 Fe1 70.8(4) . . ?
C16 C15 Fe1 69.5(4) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 H15 125.7 . . ?
Fe1 C15 H15 125.5 . . ?
C15 C16 C12 108.6(6) . . ?
C15 C16 Fe1 69.9(4) . . ?
C12 C16 Fe1 70.2(3) . . ?
C15 C16 H16 125.7 . . ?
C12 C16 H16 125.7 . . ?
Fe1 C16 H16 125.8 . . ?
C22 C17 C18 119.6(5) . . ?
C22 C17 P1 116.9(4) . . ?
C18 C17 P1 123.5(4) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.1(6) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 118.9(6) . . ?
C28 C23 P1 123.2(5) . . ?
C24 C23 P1 117.9(5) . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C23 C28 C27 120.8(7) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C34 117.6(6) . . ?
C30 C29 P2 119.6(5) . . ?
C34 C29 P2 122.8(4) . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.5(6) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C40 C35 C36 119.7(6) . . ?
C40 C35 P2 118.9(4) . . ?
C36 C35 P2 121.1(5) . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C40 120.6(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 119.6(6) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C45 C41 C42 107.6(5) . . ?
C45 C41 P3 129.0(4) . . ?
C42 C41 P3 123.5(4) . . ?
C45 C41 Fe2 70.5(3) . . ?
C42 C41 Fe2 69.4(3) . . ?
P3 C41 Fe2 124.3(3) . . ?
C43 C42 C41 107.8(5) . . ?
C43 C42 Fe2 70.4(4) . . ?
C41 C42 Fe2 69.4(3) . . ?
C43 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
Fe2 C42 H42 125.7 . . ?
C44 C43 C42 108.9(5) . . ?
C44 C43 Fe2 70.5(4) . . ?
C42 C43 Fe2 69.3(3) . . ?
C44 C43 H43 125.5 . . ?
C42 C43 H43 125.5 . . ?
Fe2 C43 H43 126.3 . . ?
C43 C44 C45 108.8(5) . . ?
C43 C44 Fe2 70.1(4) . . ?
C45 C44 Fe2 69.7(3) . . ?
C43 C44 H44 125.6 . . ?
C45 C44 H44 125.6 . . ?
Fe2 C44 H44 126.2 . . ?
C41 C45 C44 106.9(5) . . ?
C41 C45 Fe2 68.8(3) . . ?
C44 C45 Fe2 69.4(3) . . ?
C41 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
Fe2 C45 H45 126.8 . . ?
C50 C46 C47 107.2(5) . . ?
C50 C46 P4 127.3(4) . . ?
C47 C46 P4 125.4(4) . . ?
C50 C46 Fe2 69.8(3) . . ?
C47 C46 Fe2 68.9(3) . . ?
P4 C46 Fe2 125.1(3) . . ?
C48 C47 C46 108.6(5) . . ?
C48 C47 Fe2 70.4(4) . . ?
C46 C47 Fe2 70.2(3) . . ?
C48 C47 H47 125.7 . . ?
C46 C47 H47 125.7 . . ?
Fe2 C47 H47 125.3 . . ?
C47 C48 C49 108.2(5) . . ?
C47 C48 Fe2 69.2(3) . . ?
C49 C48 Fe2 69.7(4) . . ?
C47 C48 H48 125.9 . . ?
C49 C48 H48 125.9 . . ?
Fe2 C48 H48 126.8 . . ?
C48 C49 C50 108.0(5) . . ?
C48 C49 Fe2 69.8(3) . . ?
C50 C49 Fe2 69.9(3) . . ?
C48 C49 H49 126.0 . . ?
C50 C49 H49 126.0 . . ?
Fe2 C49 H49 125.9 . . ?
C49 C50 C46 108.0(5) . . ?
C49 C50 Fe2 69.4(3) . . ?
C46 C50 Fe2 69.5(3) . . ?
C49 C50 H50 126.0 . . ?
C46 C50 H50 126.0 . . ?
Fe2 C50 H50 126.6 . . ?
C56 C51 C52 118.8(6) . . ?
C56 C51 P3 117.8(6) . . ?
C52 C51 P3 123.3(5) . . ?
C53 C52 C51 120.8(7) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 118.3(9) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C55 C54 C53 121.2(9) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.9(8) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.0(8) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C57 C58 118.9(6) . . ?
C62 C57 P3 118.2(4) . . ?
C58 C57 P3 122.9(5) . . ?
C57 C58 C59 120.9(7) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C60 C59 C58 118.9(7) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 122.4(7) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 H60 118.8 . . ?
C60 C61 C62 118.9(8) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C57 C62 C61 120.0(7) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C68 118.8(7) . . ?
C64 C63 P4 124.1(5) . . ?
C68 C63 P4 117.0(6) . . ?
C65 C64 C63 122.7(8) . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C66 C65 C64 119.2(10) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 122.6(9) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C68 117.0(8) . . ?
C66 C67 H67 121.5 . . ?
C68 C67 H67 121.5 . . ?
C63 C68 C67 119.5(8) . . ?
C63 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C74 118.0(6) . . ?
C70 C69 P4 120.1(5) . . ?
C74 C69 P4 121.8(5) . . ?
C69 C70 C71 121.7(8) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C72 C71 C70 119.0(9) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C71 C72 C73 120.0(8) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.9(8) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C69 120.2(7) . . ?
C73 C74 H74 119.9 . . ?
C69 C74 H74 119.9 . . ?
N2 C75 C76 115.5(5) . . ?
N2 C75 H75A 108.4 . . ?
C76 C75 H75A 108.4 . . ?
N2 C75 H75B 108.4 . . ?
C76 C75 H75B 108.4 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 C77 110.9(6) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.0 . . ?
C78 C77 C76 114.9(7) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N1 C79B C80B 103.9(12) . . ?
N1 C79B H79A 111.0 . . ?
C80B C79B H79A 111.0 . . ?
N1 C79B H79B 111.0 . . ?
C80B C79B H79B 111.0 . . ?
H79A C79B H79B 109.0 . . ?
N1 C79A C80A 111.5(12) . . ?
N1 C79A H79C 109.3 . . ?
C80A C79A H79C 109.3 . . ?
N1 C79A H79D 109.3 . . ?
C80A C79A H79D 109.3 . . ?
H79C C79A H79D 108.0 . . ?
C81A C80A C79A 109.2(13) . . ?
C81A C80A H80A 109.8 . . ?
C79A C80A H80A 109.8 . . ?
C81A C80A H80B 109.8 . . ?
C79A C80A H80B 109.8 . . ?
H80A C80A H80B 108.3 . . ?
C81B C80B C79B 118.6(15) . . ?
C81B C80B H80C 107.7 . . ?
C79B C80B H80C 107.7 . . ?
C81B C80B H80D 107.7 . . ?
C79B C80B H80D 107.7 . . ?
H80C C80B H80D 107.1 . . ?
C80A C81A C82A 111.2(13) . . ?
C80A C81A H81A 109.4 . . ?
C82A C81A H81A 109.4 . . ?
C80A C81A H81B 109.4 . . ?
C82A C81A H81B 109.4 . . ?
H81A C81A H81B 108.0 . . ?
C80B C81B C82B 106.6(14) . . ?
C80B C81B H81C 110.4 . . ?
C82B C81B H81C 110.4 . . ?
C80B C81B H81D 110.4 . . ?
C82B C81B H81D 110.4 . . ?
H81C C81B H81D 108.6 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
Cl1 C83 Cl2 113.0(7) . . ?
Cl1 C83 H83A 109.0 . . ?
Cl2 C83 H83A 109.0 . . ?
Cl1 C83 H83B 109.0 . . ?
Cl2 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
Cl3 C84 Cl4B 116.7(6) . . ?
Cl3 C84 Cl4A 102.7(8) . . ?
Cl4B C84 Cl4A 46.9(6) . . ?
Cl3 C84 H84A 111.2 . . ?
Cl4B C84 H84A 130.5 . . ?
Cl4A C84 H84A 111.2 . . ?
Cl3 C84 H84B 111.2 . . ?
Cl4B C84 H84B 64.4 . . ?
Cl4A C84 H84B 111.2 . . ?
H84A C84 H84B 109.1 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.112