#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:36:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178877 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/06/4110647.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_4110647
loop_
_publ_author_name
'Cai-Feng Wang'
'Jing-Lin Zuo'
'Bart M. Bartlett'
'You Song'
'Jeffrey R. Long'
'Xiao-Zeng You'
_publ_section_title
;
 Symmetry-Based Magnetic Anisotropy in the Trigonal Bipyramidal Cluster
 [Tp2(Me3tacn)3Cu3Fe2(CN)6]4+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7162
_journal_page_last               7163
_journal_paper_doi               10.1021/ja061788+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C51 H87 B2 Cl4 Cu3 Fe2 N27 O18'
_chemical_formula_weight         1832.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.535(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.522(4)
_cell_length_b                   27.459(9)
_cell_length_c                   25.613(8)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.1
_cell_volume                     8658(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46105
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0531
_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)+(0.05P)²+1.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                11182
_reflns_number_total             16965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061788si20060315_104438.cif
_cod_data_source_block           50905am
_cod_database_code               4110647
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'
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
B1 B 0.3725(3) 0.14315(16) 0.05598(18) 0.0495(10) Uani 1 1 d .
H100 H 0.4144 0.1276 0.0317 0.059 Uiso 1 1 calc R
B2 B -0.1661(4) 0.35430(16) 0.35664(18) 0.0532(11) Uani 1 1 d .
H101 H -0.2081 0.3732 0.3783 0.064 Uiso 1 1 calc R
C1 C 0.2966(3) 0.08907(15) 0.17310(17) 0.0588(10) Uani 1 1 d .
H1 H 0.2623 0.0897 0.2023 0.071 Uiso 1 1 calc R
C2 C 0.3528(3) 0.05033(13) 0.15811(15) 0.0483(9) Uani 1 1 d .
H2 H 0.3632 0.0205 0.1756 0.058 Uiso 1 1 calc R
C3 C 0.3908(3) 0.06247(12) 0.11367(16) 0.0499(9) Uani 1 1 d .
H3 H 0.4317 0.0431 0.0949 0.060 Uiso 1 1 calc R
C4 C 0.4337(3) 0.25746(13) 0.12498(15) 0.0499(9) Uani 1 1 d .
H4 H 0.4174 0.2820 0.1473 0.060 Uiso 1 1 calc R
C5 C 0.5151(3) 0.25928(14) 0.09627(15) 0.0481(9) Uani 1 1 d .
H5 H 0.5654 0.2841 0.0959 0.058 Uiso 1 1 calc R
C6 C 0.5070(3) 0.21709(13) 0.06830(15) 0.0459(9) Uani 1 1 d .
H6 H 0.5514 0.2083 0.0444 0.055 Uiso 1 1 calc R
C7 C 0.0996(3) 0.19160(13) 0.02278(15) 0.0491(9) Uani 1 1 d .
H7 H 0.0407 0.2083 0.0316 0.059 Uiso 1 1 calc R
C8 C 0.1062(3) 0.17383(14) -0.02812(15) 0.0515(9) Uani 1 1 d .
H8 H 0.0544 0.1765 -0.0590 0.062 Uiso 1 1 calc R
C9 C 0.2046(3) 0.15199(14) -0.02218(14) 0.0487(9) Uani 1 1 d .
H9 H 0.2320 0.1358 -0.0488 0.058 Uiso 1 1 calc R
C10 C 0.1826(3) 0.25663(12) 0.12587(13) 0.0418(8) Uani 1 1 d .
C11 C 0.2844(3) 0.19985(12) 0.20853(14) 0.0413(8) Uani 1 1 d .
C12 C 0.1024(3) 0.17197(11) 0.14752(14) 0.0391(7) Uani 1 1 d .
C13 C -0.0882(3) 0.22837(15) 0.37585(15) 0.0555(10) Uani 1 1 d .
H13 H -0.0544 0.2004 0.3664 0.067 Uiso 1 1 calc R
C14 C -0.1438(3) 0.23122(15) 0.41734(15) 0.0551(10) Uani 1 1 d .
H14 H -0.1542 0.2064 0.4406 0.066 Uiso 1 1 calc R
C15 C -0.1801(3) 0.27775(14) 0.41728(14) 0.0490(9) Uani 1 1 d .
H15 H -0.2211 0.2907 0.4408 0.059 Uiso 1 1 calc R
C16 C 0.1025(3) 0.38061(12) 0.33500(16) 0.0494(9) Uani 1 1 d .
H16 H 0.1621 0.3733 0.3195 0.059 Uiso 1 1 calc R
C17 C 0.0976(3) 0.41917(12) 0.36742(15) 0.0479(9) Uani 1 1 d .
H17 H 0.1510 0.4423 0.3788 0.057 Uiso 1 1 calc R
C18 C -0.0053(3) 0.41615(13) 0.37964(15) 0.0516(9) Uani 1 1 d .
H18 H -0.0351 0.4379 0.4009 0.062 Uiso 1 1 calc R
C19 C -0.2429(3) 0.32424(14) 0.21696(16) 0.0528(9) Uani 1 1 d .
H19 H -0.2306 0.3083 0.1866 0.063 Uiso 1 1 calc R
C20 C -0.3333(3) 0.35353(15) 0.21978(17) 0.0579(10) Uani 1 1 d .
H20 H -0.3907 0.3610 0.1925 0.069 Uiso 1 1 calc R
C21 C -0.3188(3) 0.36855(14) 0.27098(16) 0.0526(9) Uani 1 1 d .
H21 H -0.3666 0.3883 0.2852 0.063 Uiso 1 1 calc R
C22 C 0.0132(3) 0.31895(12) 0.22668(14) 0.0405(8) Uani 1 1 d .
C23 C -0.0749(3) 0.23475(12) 0.25129(14) 0.0407(8) Uani 1 1 d .
C24 C 0.1079(3) 0.26507(12) 0.31157(13) 0.0407(8) Uani 1 1 d .
C25 C 0.4931(3) 0.29267(14) 0.37844(16) 0.0562(10) Uani 1 1 d .
H25A H 0.5033 0.3276 0.3764 0.067 Uiso 1 1 calc R
H25B H 0.5620 0.2781 0.3942 0.067 Uiso 1 1 calc R
C26 C 0.4077(3) 0.28151(15) 0.41222(17) 0.0598(11) Uani 1 1 d .
H26A H 0.4360 0.2912 0.4485 0.072 Uiso 1 1 calc R
H26B H 0.3440 0.3013 0.3996 0.072 Uiso 1 1 calc R
C27 C 0.2818(3) 0.22170(14) 0.43949(15) 0.0537(10) Uani 1 1 d .
H27A H 0.2530 0.1894 0.4328 0.081 Uiso 1 1 calc R
H27B H 0.2263 0.2452 0.4268 0.081 Uiso 1 1 calc R
H27C H 0.3060 0.2260 0.4770 0.081 Uiso 1 1 calc R
C28 C 0.4675(3) 0.19613(14) 0.43723(15) 0.0557(10) Uani 1 1 d .
H28A H 0.5337 0.2152 0.4443 0.067 Uiso 1 1 calc R
H28B H 0.4540 0.1834 0.4708 0.067 Uiso 1 1 calc R
C29 C 0.4808(3) 0.15512(14) 0.40108(15) 0.0567(10) Uani 1 1 d .
H29A H 0.5510 0.1400 0.4130 0.068 Uiso 1 1 calc R
H29B H 0.4254 0.1308 0.4030 0.068 Uiso 1 1 calc R
C30 C 0.4626(3) 0.12651(14) 0.31153(16) 0.0572(10) Uani 1 1 d .
H30A H 0.4653 0.1355 0.2756 0.086 Uiso 1 1 calc R
H30B H 0.3946 0.1107 0.3127 0.086 Uiso 1 1 calc R
H30C H 0.5212 0.1046 0.3245 0.086 Uiso 1 1 calc R
C31 C 0.5725(3) 0.19832(13) 0.33976(16) 0.0538(10) Uani 1 1 d .
H31A H 0.6126 0.2065 0.3747 0.065 Uiso 1 1 calc R
H31B H 0.6185 0.1780 0.3223 0.065 Uiso 1 1 calc R
C32 C 0.5454(3) 0.24356(13) 0.30867(15) 0.0493(9) Uani 1 1 d .
H32A H 0.5230 0.2351 0.2715 0.059 Uiso 1 1 calc R
H32B H 0.6102 0.2635 0.3118 0.059 Uiso 1 1 calc R
C33 C 0.4135(3) 0.31134(14) 0.28806(16) 0.0537(10) Uani 1 1 d .
H33A H 0.3687 0.3332 0.3039 0.081 Uiso 1 1 calc R
H33B H 0.3712 0.2968 0.2570 0.081 Uiso 1 1 calc R
H33C H 0.4729 0.3291 0.2783 0.081 Uiso 1 1 calc R
C34 C 0.2955(3) 0.38672(15) 0.18977(17) 0.0612(11) Uani 1 1 d .
H34A H 0.3318 0.3615 0.1739 0.092 Uiso 1 1 calc R
H34B H 0.2642 0.3733 0.2181 0.092 Uiso 1 1 calc R
H34C H 0.3468 0.4116 0.2036 0.092 Uiso 1 1 calc R
C35 C 0.2503(3) 0.42307(15) 0.10307(16) 0.0581(10) Uani 1 1 d .
H35A H 0.3290 0.4235 0.1108 0.070 Uiso 1 1 calc R
H35B H 0.2255 0.4560 0.0942 0.070 Uiso 1 1 calc R
C36 C 0.2143(3) 0.39167(15) 0.05740(16) 0.0554(10) Uani 1 1 d .
H36A H 0.2576 0.3622 0.0618 0.066 Uiso 1 1 calc R
H36B H 0.2285 0.4081 0.0258 0.066 Uiso 1 1 calc R
C37 C 0.0772(3) 0.33879(14) 0.00943(15) 0.0531(10) Uani 1 1 d .
H37A H 0.0035 0.3277 0.0058 0.080 Uiso 1 1 calc R
H37B H 0.1257 0.3122 0.0208 0.080 Uiso 1 1 calc R
H37C H 0.0898 0.3507 -0.0242 0.080 Uiso 1 1 calc R
C38 C 0.0271(3) 0.42083(14) 0.03019(16) 0.0561(10) Uani 1 1 d .
H38A H 0.0714 0.4500 0.0341 0.067 Uiso 1 1 calc R
H38B H -0.0046 0.4171 -0.0071 0.067 Uiso 1 1 calc R
C39 C -0.0591(3) 0.42552(15) 0.06136(15) 0.0555(10) Uani 1 1 d .
H39A H -0.1144 0.4012 0.0496 0.067 Uiso 1 1 calc R
H39B H -0.0926 0.4573 0.0550 0.067 Uiso 1 1 calc R
C40 C -0.1166(3) 0.41500(14) 0.14447(16) 0.0557(10) Uani 1 1 d .
H40A H -0.0934 0.4099 0.1819 0.084 Uiso 1 1 calc R
H40B H -0.1600 0.3879 0.1294 0.084 Uiso 1 1 calc R
H40C H -0.1589 0.4443 0.1387 0.084 Uiso 1 1 calc R
C41 C 0.0494(3) 0.46115(13) 0.14190(16) 0.0531(10) Uani 1 1 d .
H41A H 0.0612 0.4827 0.1134 0.064 Uiso 1 1 calc R
H41B H 0.0099 0.4794 0.1647 0.064 Uiso 1 1 calc R
C42 C 0.1565(3) 0.44702(13) 0.17324(14) 0.0499(9) Uani 1 1 d .
H42A H 0.2036 0.4753 0.1772 0.060 Uiso 1 1 calc R
H42B H 0.1466 0.4373 0.2085 0.060 Uiso 1 1 calc R
C43 C -0.1233(3) 0.11675(14) 0.06111(16) 0.0567(10) Uani 1 1 d .
H43A H -0.0459 0.1125 0.0681 0.085 Uiso 1 1 calc R
H43B H -0.1403 0.1503 0.0528 0.085 Uiso 1 1 calc R
H43C H -0.1549 0.0967 0.0316 0.085 Uiso 1 1 calc R
C44 C -0.2923(3) 0.11069(14) 0.09894(17) 0.0590(11) Uani 1 1 d .
H44A H -0.3078 0.1430 0.0841 0.071 Uiso 1 1 calc R
H44B H -0.3266 0.0873 0.0728 0.071 Uiso 1 1 calc R
C45 C -0.3404(3) 0.10611(15) 0.14672(15) 0.0564(10) Uani 1 1 d .
H45A H -0.3420 0.0721 0.1569 0.068 Uiso 1 1 calc R
H45B H -0.4144 0.1182 0.1397 0.068 Uiso 1 1 calc R
C46 C -0.3364(3) 0.17965(13) 0.19739(15) 0.0501(9) Uani 1 1 d .
H46A H -0.3377 0.2007 0.1674 0.075 Uiso 1 1 calc R
H46B H -0.3013 0.1960 0.2291 0.075 Uiso 1 1 calc R
H46C H -0.4094 0.1714 0.2006 0.075 Uiso 1 1 calc R
C47 C -0.2534(3) 0.10605(14) 0.23874(16) 0.0528(9) Uani 1 1 d .
H47A H -0.3216 0.0929 0.2453 0.063 Uiso 1 1 calc R
H47B H -0.2260 0.1280 0.2678 0.063 Uiso 1 1 calc R
C48 C -0.1760(3) 0.06566(14) 0.24009(17) 0.0561(10) Uani 1 1 d .
H48A H -0.2110 0.0386 0.2193 0.067 Uiso 1 1 calc R
H48B H -0.1533 0.0546 0.2764 0.067 Uiso 1 1 calc R
C49 C 0.0154(3) 0.08599(15) 0.26122(16) 0.0600(11) Uani 1 1 d .
H49A H -0.0046 0.1037 0.2903 0.090 Uiso 1 1 calc R
H49B H 0.0723 0.1030 0.2484 0.090 Uiso 1 1 calc R
H49C H 0.0404 0.0541 0.2731 0.090 Uiso 1 1 calc R
C50 C -0.0546(3) 0.05088(13) 0.17446(15) 0.0520(9) Uani 1 1 d .
H50A H -0.0476 0.0173 0.1864 0.062 Uiso 1 1 calc R
H50B H 0.0149 0.0609 0.1665 0.062 Uiso 1 1 calc R
C51 C -0.1386(3) 0.05338(12) 0.12433(15) 0.0492(9) Uani 1 1 d .
H51A H -0.1104 0.0375 0.0959 0.059 Uiso 1 1 calc R
H51B H -0.2030 0.0358 0.1296 0.059 Uiso 1 1 calc R
Cl1 Cl 0.79590(8) 0.26373(4) 0.06684(4) 0.0570(2) Uani 1 1 d .
Cl2 Cl 0.40218(8) 0.44241(4) 0.35024(4) 0.0558(2) Uani 1 1 d .
Cl3 Cl 0.88331(15) 0.51724(7) 0.48201(8) 0.0529(5) Uani 0.50 1 d P
Cl4 Cl 0.79938(8) 0.41733(4) 0.89879(4) 0.0609(3) Uani 1 1 d .
Cl5 Cl 0.22553(16) 0.07996(7) 0.38831(8) 0.0531(5) Uani 0.50 1 d P
Cu1 Cu 0.33616(3) 0.214721(17) 0.331615(17) 0.04425(11) Uani 1 1 d .
Cu2 Cu 0.07340(4) 0.357910(15) 0.122714(17) 0.04406(11) Uani 1 1 d .
Cu3 Cu -0.12382(3) 0.148218(15) 0.173452(17) 0.04131(10) Uani 1 1 d .
Fe1 Fe 0.24045(4) 0.191455(17) 0.132852(18) 0.03582(11) Uani 1 1 d .
Fe2 Fe -0.03362(4) 0.294026(16) 0.289617(19) 0.03605(11) Uani 1 1 d .
N1 N 0.2988(2) 0.12561(10) 0.13954(12) 0.0456(7) Uani 1 1 d .
N2 N 0.3564(2) 0.10906(11) 0.10210(12) 0.0469(7) Uani 1 1 d .
N3 N 0.3799(2) 0.21459(11) 0.11624(12) 0.0446(7) Uani 1 1 d .
N4 N 0.4256(2) 0.18986(11) 0.08014(12) 0.0461(7) Uani 1 1 d .
N5 N 0.1906(2) 0.18076(10) 0.05631(11) 0.0395(6) Uani 1 1 d .
N6 N 0.2561(2) 0.15737(11) 0.02774(12) 0.0472(7) Uani 1 1 d .
N7 N 0.1483(3) 0.29448(11) 0.12074(13) 0.0511(8) Uani 1 1 d .
N8 N 0.3060(2) 0.20267(11) 0.25346(12) 0.0504(8) Uani 1 1 d .
N9 N 0.0192(3) 0.16156(11) 0.15482(14) 0.0536(8) Uani 1 1 d .
N10 N -0.0892(2) 0.27037(10) 0.35151(11) 0.0405(6) Uani 1 1 d .
N11 N -0.1466(2) 0.30236(11) 0.37705(11) 0.0473(7) Uani 1 1 d .
N12 N 0.0116(2) 0.35456(10) 0.32811(12) 0.0432(7) Uani 1 1 d .
N13 N -0.0544(3) 0.37714(10) 0.35609(12) 0.0478(7) Uani 1 1 d .
N14 N -0.1777(2) 0.32259(11) 0.26377(11) 0.0446(7) Uani 1 1 d .
N15 N -0.2251(2) 0.35057(10) 0.29818(13) 0.0468(7) Uani 1 1 d .
N16 N 0.0356(3) 0.33557(11) 0.18992(13) 0.0504(8) Uani 1 1 d .
N17 N -0.0980(2) 0.20057(11) 0.22686(12) 0.0476(7) Uani 1 1 d .
N18 N 0.1923(2) 0.24767(11) 0.32321(12) 0.0495(7) Uani 1 1 d .
N19 N 0.4561(3) 0.27305(11) 0.32638(13) 0.0525(8) Uani 1 1 d .
N20 N 0.3729(3) 0.22846(11) 0.41215(12) 0.0503(8) Uani 1 1 d .
N21 N 0.4727(3) 0.17084(11) 0.34524(13) 0.0531(8) Uani 1 1 d .
N22 N 0.2104(2) 0.40760(11) 0.15015(13) 0.0506(8) Uani 1 1 d .
N23 N 0.0961(3) 0.37767(11) 0.04852(12) 0.0503(8) Uani 1 1 d .
N24 N -0.0190(3) 0.41956(11) 0.11843(13) 0.0509(8) Uani 1 1 d .
N25 N -0.1681(3) 0.10245(11) 0.10898(14) 0.0557(8) Uani 1 1 d .
N26 N -0.2752(3) 0.13425(11) 0.18980(13) 0.0500(7) Uani 1 1 d .
N27 N -0.0795(3) 0.08150(11) 0.21827(12) 0.0506(8) Uani 1 1 d .
O1 O 0.8986(2) 0.26074(10) 0.05543(11) 0.0581(7) Uani 1 1 d .
O2 O 0.7869(2) 0.23237(9) 0.10771(10) 0.0525(6) Uani 1 1 d .
O3 O 0.7764(2) 0.31045(9) 0.08179(10) 0.0540(7) Uani 1 1 d .
O4 O 0.7209(2) 0.25130(9) 0.02253(10) 0.0528(6) Uani 1 1 d .
O5 O 0.5061(2) 0.43271(9) 0.34189(11) 0.0582(7) Uani 1 1 d .
O6 O 0.3672(2) 0.40439(9) 0.37841(11) 0.0568(7) Uani 1 1 d .
O7 O 0.3324(2) 0.44718(10) 0.30169(11) 0.0603(7) Uani 1 1 d .
O8 O 0.4021(2) 0.48511(10) 0.37878(11) 0.0561(7) Uani 1 1 d .
O9 O 0.8896(4) 0.55312(19) 0.4447(2) 0.0572(13) Uani 0.50 1 d P
O10 O 0.9854(5) 0.5101(2) 0.5124(2) 0.0606(15) Uani 0.50 1 d P
O11 O 0.8472(4) 0.47504(19) 0.4558(2) 0.0607(15) Uani 0.50 1 d P
O12 O 0.8117(4) 0.53122(17) 0.5140(2) 0.0534(13) Uani 0.50 1 d P
O13 O 0.8371(2) 0.45598(10) 0.93217(11) 0.0592(7) Uani 1 1 d .
O14 O 0.7667(2) 0.37964(9) 0.92881(11) 0.0549(7) Uani 1 1 d .
O15 O 0.7112(2) 0.43297(10) 0.86094(11) 0.0616(7) Uani 1 1 d .
O16 O 0.8826(2) 0.40094(10) 0.87329(11) 0.0585(7) Uani 1 1 d .
O17 O 0.2971(4) 0.07948(18) 0.4341(2) 0.0541(13) Uani 0.50 1 d P
O18 O 0.1254(4) 0.07494(19) 0.39887(19) 0.0555(13) Uani 0.50 1 d P
O19 O 0.2466(4) 0.04338(19) 0.3574(2) 0.0623(15) Uani 0.50 1 d P
O20 O 0.2325(5) 0.12216(19) 0.3630(2) 0.0627(15) Uani 0.50 1 d P
O21 O 0.6397(7) 0.3813(3) 0.0304(4) 0.060(2) Uani 0.30 1 d P
H21D H 0.6109 0.3567 0.0424 0.073 Uiso 0.30 1 d PR
H21C H 0.6323 0.3791 -0.0032 0.073 Uiso 0.30 1 d PR
O22 O 0.4883(7) 0.4764(3) 0.0738(4) 0.058(2) Uani 0.30 1 d P
H22D H 0.5250 0.4535 0.0633 0.069 Uiso 0.30 1 d PR
H22C H 0.4966 0.4757 0.1075 0.069 Uiso 0.30 1 d PR
O23 O 0.4761(7) 0.5029(3) 0.2210(3) 0.054(2) Uani 0.30 1 d P
H23B H 0.4512 0.4781 0.2347 0.065 Uiso 0.30 1 d PR
H23C H 0.5396 0.5092 0.2378 0.065 Uiso 0.30 1 d PR
O24 O 0.6502(7) 0.4315(3) 0.4575(3) 0.057(2) Uani 0.30 1 d P
H24D H 0.6270 0.4411 0.4259 0.069 Uiso 0.30 1 d PR
H24C H 0.7191 0.4330 0.4641 0.069 Uiso 0.30 1 d PR
O25 O 0.2621(5) 0.9915(2) 0.2707(3) 0.0545(17) Uani 0.40 1 d P
H25C H 0.2688 1.0099 0.2979 0.065 Uiso 0.40 1 d PR
H25E H 0.1961 0.9911 0.2552 0.065 Uiso 0.40 1 d PR
O26 O 0.507(5) 0.997(2) 0.007(2) 0.067(7) Uani 0.40 1 d P
H26F H 0.4803 0.9967 0.0352 0.081 Uiso 0.40 1 d PR
H26C H 0.4936 1.0249 -0.0082 0.081 Uiso 0.40 1 d PR
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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 B1 N2 107.9(3) . .
N4 B1 N6 106.2(3) . .
N2 B1 N6 105.4(3) . .
N4 B1 H100 112.3 . .
N2 B1 H100 112.3 . .
N6 B1 H100 112.3 . .
N11 B2 N13 107.2(3) . .
N11 B2 N15 106.8(3) . .
N13 B2 N15 107.0(3) . .
N11 B2 H101 111.9 . .
N13 B2 H101 111.9 . .
N15 B2 H101 111.9 . .
N1 C1 C2 109.5(3) . .
N1 C1 H1 125.2 . .
C2 C1 H1 125.2 . .
C3 C2 C1 108.8(3) . .
C3 C2 H2 125.6 . .
C1 C2 H2 125.6 . .
C2 C3 N2 105.5(3) . .
C2 C3 H3 127.2 . .
N2 C3 H3 127.2 . .
N3 C4 C5 109.9(3) . .
N3 C4 H4 125.0 . .
C5 C4 H4 125.0 . .
C6 C5 C4 105.2(3) . .
C6 C5 H5 127.4 . .
C4 C5 H5 127.4 . .
N4 C6 C5 110.0(3) . .
N4 C6 H6 125.0 . .
C5 C6 H6 125.0 . .
N5 C7 C8 109.4(3) . .
N5 C7 H7 125.3 . .
C8 C7 H7 125.3 . .
C9 C8 C7 104.8(3) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N6 C9 C8 109.2(3) . .
N6 C9 H9 125.4 . .
C8 C9 H9 125.4 . .
N7 C10 Fe1 178.6(3) . .
N8 C11 Fe1 176.0(3) . .
N9 C12 Fe1 177.6(3) . .
N10 C13 C14 110.8(3) . .
N10 C13 H13 124.6 . .
C14 C13 H13 124.6 . .
C15 C14 C13 105.7(3) . .
C15 C14 H14 127.2 . .
C13 C14 H14 127.2 . .
C14 C15 N11 108.6(3) . .
C14 C15 H15 125.7 . .
N11 C15 H15 125.7 . .
N12 C16 C17 111.7(3) . .
N12 C16 H16 124.2 . .
C17 C16 H16 124.2 . .
C16 C17 C18 103.9(3) . .
C16 C17 H17 128.0 . .
C18 C17 H17 128.0 . .
N13 C18 C17 108.6(3) . .
N13 C18 H18 125.7 . .
C17 C18 H18 125.7 . .
N14 C19 C20 110.1(3) . .
N14 C19 H19 124.9 . .
C20 C19 H19 124.9 . .
C21 C20 C19 104.9(4) . .
C21 C20 H20 127.5 . .
C19 C20 H20 127.5 . .
N15 C21 C20 109.9(3) . .
N15 C21 H21 125.1 . .
C20 C21 H21 125.1 . .
N16 C22 Fe2 175.8(3) . .
N17 C23 Fe2 177.2(3) . .
N18 C24 Fe2 178.1(3) . .
N19 C25 C26 108.1(3) . .
N19 C25 H25A 110.1 . .
C26 C25 H25A 110.1 . .
N19 C25 H25B 110.1 . .
C26 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
N20 C26 C25 115.0(3) . .
N20 C26 H26A 108.5 . .
C25 C26 H26A 108.5 . .
N20 C26 H26B 108.5 . .
C25 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
N20 C27 H27A 109.5 . .
N20 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N20 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N20 110.2(3) . .
C29 C28 H28A 109.6 . .
N20 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
N20 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
N21 C29 C28 112.7(3) . .
N21 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
N21 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N21 C30 H30A 109.5 . .
N21 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N21 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N21 111.3(3) . .
C32 C31 H31A 109.4 . .
N21 C31 H31A 109.4 . .
C32 C31 H31B 109.4 . .
N21 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 N19 113.3(3) . .
C31 C32 H32A 108.9 . .
N19 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
N19 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
N19 C33 H33A 109.5 . .
N19 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N19 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N22 C34 H34A 109.5 . .
N22 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N22 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N22 C35 C36 113.0(3) . .
N22 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
N22 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 N23 115.1(3) . .
C35 C36 H36A 108.5 . .
N23 C36 H36A 108.5 . .
C35 C36 H36B 108.5 . .
N23 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
N23 C37 H37A 109.5 . .
N23 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N23 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 N23 110.0(3) . .
C39 C38 H38A 109.7 . .
N23 C38 H38A 109.7 . .
C39 C38 H38B 109.7 . .
N23 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C38 C39 N24 112.5(3) . .
C38 C39 H39A 109.1 . .
N24 C39 H39A 109.1 . .
C38 C39 H39B 109.1 . .
N24 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
N24 C40 H40A 109.5 . .
N24 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N24 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 N24 114.5(3) . .
C42 C41 H41A 108.6 . .
N24 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
N24 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
N22 C42 C41 114.5(3) . .
N22 C42 H42A 108.6 . .
C41 C42 H42A 108.6 . .
N22 C42 H42B 108.6 . .
C41 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
N25 C43 H43A 109.5 . .
N25 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N25 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 N25 113.8(3) . .
C45 C44 H44A 108.8 . .
N25 C44 H44A 108.8 . .
C45 C44 H44B 108.8 . .
N25 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
C44 C45 N26 109.1(3) . .
C44 C45 H45A 109.9 . .
N26 C45 H45A 109.9 . .
C44 C45 H45B 109.9 . .
N26 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
N26 C46 H46A 109.5 . .
N26 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N26 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N26 C47 C48 116.2(3) . .
N26 C47 H47A 108.2 . .
C48 C47 H47A 108.2 . .
N26 C47 H47B 108.2 . .
C48 C47 H47B 108.2 . .
H47A C47 H47B 107.4 . .
C47 C48 N27 110.4(3) . .
C47 C48 H48A 109.6 . .
N27 C48 H48A 109.6 . .
C47 C48 H48B 109.6 . .
N27 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
N27 C49 H49A 109.5 . .
N27 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N27 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N27 C50 C51 114.2(3) . .
N27 C50 H50A 108.7 . .
C51 C50 H50A 108.7 . .
N27 C50 H50B 108.7 . .
C51 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
N25 C51 C50 112.4(3) . .
N25 C51 H51A 109.1 . .
C50 C51 H51A 109.1 . .
N25 C51 H51B 109.1 . .
C50 C51 H51B 109.1 . .
H51A C51 H51B 107.9 . .
O1 Cl1 O3 109.67(16) . .
O1 Cl1 O2 109.59(16) . .
O3 Cl1 O2 109.20(14) . .
O1 Cl1 O4 109.53(16) . .
O3 Cl1 O4 109.38(15) . .
O2 Cl1 O4 109.45(15) . .
O8 Cl2 O5 109.70(15) . .
O8 Cl2 O6 109.46(16) . .
O5 Cl2 O6 109.37(16) . .
O8 Cl2 O7 109.40(16) . .
O5 Cl2 O7 109.61(16) . .
O6 Cl2 O7 109.29(17) . .
O11 Cl3 O12 109.5(3) . .
O11 Cl3 O10 110.1(3) . .
O12 Cl3 O10 109.9(3) . .
O11 Cl3 O9 108.6(3) . .
O12 Cl3 O9 109.7(3) . .
O10 Cl3 O9 109.0(4) . .
O11 Cl3 O10 84.3(3) . 3_766
O12 Cl3 O10 139.4(3) . 3_766
O9 Cl3 O10 100.7(3) . 3_766
O13 Cl4 O14 109.16(16) . .
O13 Cl4 O15 109.18(16) . .
O14 Cl4 O15 109.65(16) . .
O13 Cl4 O16 109.51(17) . .
O14 Cl4 O16 109.67(16) . .
O15 Cl4 O16 109.64(17) . .
O19 Cl5 O18 109.7(3) . .
O19 Cl5 O20 109.1(3) . .
O18 Cl5 O20 109.5(3) . .
O19 Cl5 O17 109.8(3) . .
O18 Cl5 O17 108.9(3) . .
O20 Cl5 O17 109.9(3) . .
N18 Cu1 N8 88.03(12) . .
N18 Cu1 N20 93.24(12) . .
N8 Cu1 N20 177.80(14) . .
N18 Cu1 N21 170.41(13) . .
N8 Cu1 N21 94.10(12) . .
N20 Cu1 N21 84.94(12) . .
N18 Cu1 N19 105.94(13) . .
N8 Cu1 N19 93.73(12) . .
N20 Cu1 N19 84.20(13) . .
N21 Cu1 N19 83.28(13) . .
N16 Cu2 N7 86.50(12) . .
N16 Cu2 N24 94.64(12) . .
N7 Cu2 N24 173.03(14) . .
N16 Cu2 N23 173.36(14) . .
N7 Cu2 N23 93.59(13) . .
N24 Cu2 N23 84.49(13) . .
N16 Cu2 N22 102.25(13) . .
N7 Cu2 N22 101.97(13) . .
N24 Cu2 N22 84.53(13) . .
N23 Cu2 N22 84.24(12) . .
N17 Cu3 N9 89.50(13) . .
N17 Cu3 N26 92.03(13) . .
N9 Cu3 N26 177.80(14) . .
N17 Cu3 N25 169.66(14) . .
N9 Cu3 N25 92.42(13) . .
N26 Cu3 N25 85.80(13) . .
N17 Cu3 N27 104.71(13) . .
N9 Cu3 N27 97.40(13) . .
N26 Cu3 N27 83.75(12) . .
N25 Cu3 N27 85.12(13) . .
C12 Fe1 C10 86.56(14) . .
C12 Fe1 C11 86.44(14) . .
C10 Fe1 C11 90.89(14) . .
C12 Fe1 N1 93.49(10) . .
C10 Fe1 N1 179.72(10) . .
C11 Fe1 N1 89.38(10) . .
C12 Fe1 N5 91.18(10) . .
C10 Fe1 N5 90.04(10) . .
C11 Fe1 N5 177.38(11) . .
N1 Fe1 N5 89.69(12) . .
C12 Fe1 N3 177.21(10) . .
C10 Fe1 N3 90.77(10) . .
C11 Fe1 N3 94.42(10) . .
N1 Fe1 N3 89.17(13) . .
N5 Fe1 N3 88.01(12) . .
C23 Fe2 C24 86.95(14) . .
C23 Fe2 C22 88.18(14) . .
C24 Fe2 C22 89.24(14) . .
C23 Fe2 N10 91.74(10) . .
C24 Fe2 N10 94.07(10) . .
C22 Fe2 N10 176.68(10) . .
C23 Fe2 N12 178.70(10) . .
C24 Fe2 N12 92.14(10) . .
C22 Fe2 N12 90.88(10) . .
N10 Fe2 N12 89.25(12) . .
C23 Fe2 N14 91.22(10) . .
C24 Fe2 N14 177.29(10) . .
C22 Fe2 N14 88.70(10) . .
N10 Fe2 N14 87.98(12) . .
N12 Fe2 N14 89.66(12) . .
C1 N1 N2 106.1(2) . .
C1 N1 Fe1 135.2(2) . .
N2 N1 Fe1 118.8(2) . .
C3 N2 N1 110.0(2) . .
C3 N2 B1 130.7(2) . .
N1 N2 B1 119.3(2) . .
C4 N3 N4 106.8(2) . .
C4 N3 Fe1 132.54(18) . .
N4 N3 Fe1 119.0(2) . .
C6 N4 N3 107.9(3) . .
C6 N4 B1 132.1(2) . .
N3 N4 B1 119.5(2) . .
C7 N5 N6 106.8(2) . .
C7 N5 Fe1 133.52(17) . .
N6 N5 Fe1 119.7(2) . .
C9 N6 N5 109.7(2) . .
C9 N6 B1 131.8(2) . .
N5 N6 B1 118.4(2) . .
C10 N7 Cu2 169.2(2) . .
C11 N8 Cu1 173.7(2) . .
C12 N9 Cu3 174.2(3) . .
C13 N10 N11 107.3(2) . .
C13 N10 Fe2 134.79(18) . .
N11 N10 Fe2 117.9(2) . .
C15 N11 N10 107.7(2) . .
C15 N11 B2 132.2(2) . .
N10 N11 B2 120.1(2) . .
C16 N12 N13 106.1(2) . .
C16 N12 Fe2 133.19(18) . .
N13 N12 Fe2 120.7(2) . .
C18 N13 N12 109.7(2) . .
C18 N13 B2 132.3(2) . .
N12 N13 B2 117.9(2) . .
C19 N14 N15 107.0(2) . .
C19 N14 Fe2 134.04(19) . .
N15 N14 Fe2 118.8(2) . .
C21 N15 N14 108.0(3) . .
C21 N15 B2 133.9(2) . .
N14 N15 B2 118.0(2) . .
C22 N16 Cu2 174.2(2) . .
C23 N17 Cu3 168.1(2) . .
C24 N18 Cu1 171.1(2) . .
C25 N19 C33 111.6(2) . .
C25 N19 C32 110.4(2) . .
C33 N19 C32 112.3(2) . .
C25 N19 Cu1 108.80(17) . .
C33 N19 Cu1 112.97(18) . .
C32 N19 Cu1 100.21(15) . .
C27 N20 C26 111.8(2) . .
C27 N20 C28 109.9(2) . .
C26 N20 C28 110.9(2) . .
C27 N20 Cu1 114.00(18) . .
C26 N20 Cu1 100.82(16) . .
C28 N20 Cu1 109.16(15) . .
C29 N21 C30 107.8(2) . .
C29 N21 C31 109.2(2) . .
C30 N21 C31 110.2(2) . .
C29 N21 Cu1 103.97(16) . .
C30 N21 Cu1 113.55(18) . .
C31 N21 Cu1 111.78(17) . .
C34 N22 C35 112.2(2) . .
C34 N22 C42 110.2(2) . .
C35 N22 C42 112.0(2) . .
C34 N22 Cu2 114.10(17) . .
C35 N22 Cu2 106.40(17) . .
C42 N22 Cu2 101.39(16) . .
C37 N23 C38 110.8(3) . .
C37 N23 C36 108.9(2) . .
C38 N23 C36 110.0(2) . .
C37 N23 Cu2 114.35(17) . .
C38 N23 Cu2 109.41(17) . .
C36 N23 Cu2 103.12(17) . .
C39 N24 C41 112.6(2) . .
C39 N24 C40 107.1(2) . .
C41 N24 C40 109.9(2) . .
C39 N24 Cu2 103.50(17) . .
C41 N24 Cu2 109.61(18) . .
C40 N24 Cu2 113.99(16) . .
C51 N25 C43 110.9(2) . .
C51 N25 C44 112.6(2) . .
C43 N25 C44 110.0(2) . .
C51 N25 Cu3 109.54(19) . .
C43 N25 Cu3 114.23(17) . .
C44 N25 Cu3 99.12(16) . .
C47 N26 C45 111.0(2) . .
C47 N26 C46 110.6(2) . .
C45 N26 C46 108.0(2) . .
C47 N26 Cu3 103.87(17) . .
C45 N26 Cu3 110.65(17) . .
C46 N26 Cu3 112.67(16) . .
C49 N27 C50 111.2(2) . .
C49 N27 C48 110.2(2) . .
C50 N27 C48 114.7(2) . .
C49 N27 Cu3 114.65(17) . .
C50 N27 Cu3 98.45(15) . .
C48 N27 Cu3 107.33(16) . .
O10 O10 Cl3 97.6(7) 3_766 .
Cl3 O10 Cl3 147.6(3) . 3_766
H21D O21 H21C 109.5 . .
H22D O22 H22C 109.5 . .
H23B O23 H23C 109.5 . .
H24D O24 H24C 109.5 . .
H25C O25 H25E 109.5 . .
H26F O26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N4 1.523(4) .
B1 N2 1.549(5) .
B1 N6 1.555(4) .
B1 H100 0.9800 .
B2 N11 1.523(5) .
B2 N13 1.536(5) .
B2 N15 1.547(5) .
B2 H101 0.9800 .
C1 N1 1.325(4) .
C1 C2 1.368(5) .
C1 H1 0.9300 .
C2 C3 1.353(5) .
C2 H2 0.9300 .
C3 N2 1.365(3) .
C3 H3 0.9300 .
C4 N3 1.354(4) .
C4 C5 1.363(5) .
C4 H4 0.9300 .
C5 C6 1.356(5) .
C5 H5 0.9300 .
C6 N4 1.343(3) .
C6 H6 0.9300 .
C7 N5 1.329(4) .
C7 C8 1.409(5) .
C7 H7 0.9300 .
C8 C9 1.354(5) .
C8 H8 0.9300 .
C9 N6 1.330(4) .
C9 H9 0.9300 .
C10 N7 1.123(3) .
C10 Fe1 1.927(3) .
C11 N8 1.136(3) .
C11 Fe1 1.929(3) .
C12 N9 1.129(3) .
C12 Fe1 1.911(3) .
C13 N10 1.310(4) .
C13 C14 1.375(5) .
C13 H13 0.9300 .
C14 C15 1.356(5) .
C14 H14 0.9300 .
C15 N11 1.362(3) .
C15 H15 0.9300 .
C16 N12 1.328(4) .
C16 C17 1.354(5) .
C16 H16 0.9300 .
C17 C18 1.383(5) .
C17 H17 0.9300 .
C18 N13 1.324(4) .
C18 H18 0.9300 .
C19 N14 1.322(4) .
C19 C20 1.401(5) .
C19 H19 0.9300 .
C20 C21 1.355(6) .
C20 H20 0.9300 .
C21 N15 1.345(4) .
C21 H21 0.9300 .
C22 N16 1.127(3) .
C22 Fe2 1.938(3) .
C23 N17 1.136(3) .
C23 Fe2 1.922(3) .
C24 N18 1.149(4) .
C24 Fe2 1.930(4) .
C25 N19 1.434(4) .
C25 C26 1.524(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N20 1.520(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N20 1.455(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.486(5) .
C28 N20 1.525(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N21 1.480(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N21 1.484(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.481(5) .
C31 N21 1.488(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N19 1.516(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N19 1.470(4) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N22 1.448(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N22 1.450(4) .
C35 C36 1.457(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N23 1.506(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N23 1.453(3) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.461(5) .
C38 N23 1.491(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N24 1.465(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N24 1.500(4) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.483(5) .
C41 N24 1.487(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N22 1.458(4) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N25 1.491(4) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.465(6) .
C44 N25 1.547(4) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N26 1.467(4) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N26 1.494(4) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N26 1.456(4) .
C47 C48 1.469(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N27 1.486(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 N27 1.470(4) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N27 1.480(4) .
C50 C51 1.505(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 N25 1.433(3) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
Cl1 O1 1.372(3) .
Cl1 O3 1.373(3) .
Cl1 O2 1.376(3) .
Cl1 O4 1.378(3) .
Cl2 O8 1.382(2) .
Cl2 O5 1.383(3) .
Cl2 O6 1.385(2) .
Cl2 O7 1.390(3) .
Cl3 O11 1.373(5) .
Cl3 O12 1.374(5) .
Cl3 O10 1.384(6) .
Cl3 O9 1.384(5) .
Cl3 O10 1.790(5) 3_766
Cl4 O13 1.390(3) .
Cl4 O14 1.394(2) .
Cl4 O15 1.397(3) .
Cl4 O16 1.402(2) .
Cl5 O19 1.335(6) .
Cl5 O18 1.338(5) .
Cl5 O20 1.338(6) .
Cl5 O17 1.339(5) .
Cu1 N18 1.992(3) .
Cu1 N8 1.996(3) .
Cu1 N20 2.064(3) .
Cu1 N21 2.068(3) .
Cu1 N19 2.216(3) .
Cu2 N16 1.965(3) .
Cu2 N7 1.983(3) .
Cu2 N24 2.042(3) .
Cu2 N23 2.046(3) .
Cu2 N22 2.204(3) .
Cu3 N17 1.970(3) .
Cu3 N9 1.970(3) .
Cu3 N26 2.051(3) .
Cu3 N25 2.068(3) .
Cu3 N27 2.179(3) .
Fe1 N1 1.946(3) .
Fe1 N5 1.968(3) .
Fe1 N3 1.976(3) .
Fe2 N10 1.955(3) .
Fe2 N12 1.962(3) .
Fe2 N14 1.968(3) .
N1 N2 1.379(4) .
N3 N4 1.355(4) .
N5 N6 1.356(4) .
N10 N11 1.374(4) .
N12 N13 1.341(4) .
N14 N15 1.382(4) .
O10 O10 0.967(9) 3_766
O10 Cl3 1.790(5) 3_766
O21 H21D 0.8500 .
O21 H21C 0.8500 .
O22 H22D 0.8498 .
O22 H22C 0.8500 .
O23 H23B 0.8501 .
O23 H23C 0.8500 .
O24 H24D 0.8499 .
O24 H24C 0.8500 .
O25 H25C 0.8502 .
O25 H25E 0.8499 .
O26 H26F 0.8499 .
O26 H26C 0.86 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O24 H24D O5 0.85 2.41 3.174(10) 150.7 .
O24 H24C O11 0.85 2.02 2.749(10) 143.4 .
O23 H23C O25 0.85 2.58 3.262(11) 138.1 2_645
O25 H25C O19 0.85 1.85 2.674(9) 164.6 1_565
O26 H26F O8 0.85 2.44 2.96(5) 120.5 2_655
O26 H26F O24 0.85 2.45 2.94(8) 116.7 2_655
O26 H26C O24 0.85 2.58 3.08(7) 118.0 4_575
