#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:26:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180262 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114834.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_7114834
loop_
_publ_author_name
'Chen-jie, Fang'
'Chun-ying, Duan'
'Dong, Guo'
'Cheng, He'
'Qing-jin, Meng'
'Zhe-ming, Wang'
'Chun-hua, Yan'
_publ_section_title
;
 Self-assembly of a chloro-bridged helical coordination polymer achieved
 from a ferrocenyl-containing double-helicate
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2540
_journal_paper_doi               10.1039/b108206j
_journal_year                    2001
_chemical_formula_sum            'C48 H50 B3 Cl Cu2 F12 Fe2 N12 O'
_chemical_formula_weight         1345.66
_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                 115.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.443(5)
_cell_length_b                   24.577(5)
_cell_length_c                   21.329(4)
_cell_measurement_temperature    293(2)
_cell_volume                     11064(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26609
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0704
_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)+(0.0663P)²+40.7943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                7597
_reflns_number_total             14212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108206j.txt
_cod_data_source_block           global
_cod_original_cell_volume        11064(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114834
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.52590(6) 0.89672(5) 0.25267(6) 0.0418(3) Uani 1 1 d . . .
Cu4 Cu 0.51326(6) 0.56205(5) 0.20702(6) 0.0455(3) Uani 1 1 d . . .
Fe3 Fe 0.40381(7) 0.72033(5) 0.27485(7) 0.0407(4) Uani 1 1 d . . .
Fe4 Fe 0.63804(6) 0.73366(5) 0.19205(7) 0.0372(4) Uani 1 1 d . . .
Cl2 Cl 0.47309(13) 0.47002(10) 0.17091(13) 0.0525(7) Uani 1 1 d . . .
N13 N 0.5150(4) 0.5672(3) 0.1173(4) 0.043(2) Uani 1 1 d . . .
N14 N 0.4133(4) 0.5985(3) 0.0803(4) 0.053(2) Uani 1 1 d . . .
H14B H 0.3752 0.6017 0.0483 0.064 Uiso 1 1 calc R . .
N15 N 0.4282(4) 0.6084(3) 0.1504(4) 0.044(2) Uani 1 1 d . . .
N16 N 0.5371(4) 0.8376(3) 0.3342(4) 0.044(2) Uani 1 1 d . . .
N17 N 0.5993(4) 0.8463(3) 0.3864(4) 0.046(2) Uani 1 1 d . . .
H17A H 0.6109 0.8352 0.4284 0.055 Uiso 1 1 calc R . .
N18 N 0.6168(4) 0.8977(3) 0.3050(4) 0.040(2) Uani 1 1 d . . .
N19 N 0.5133(4) 0.5472(3) 0.2956(4) 0.041(2) Uani 1 1 d . . .
N20 N 0.6173(4) 0.5731(3) 0.3404(4) 0.048(2) Uani 1 1 d . . .
H20A H 0.6560 0.5711 0.3713 0.057 Uiso 1 1 calc R . .
N21 N 0.5995(4) 0.5961(3) 0.2746(4) 0.040(2) Uani 1 1 d . . .
N22 N 0.5218(4) 0.8634(3) 0.1606(4) 0.039(2) Uani 1 1 d . . .
N23 N 0.4655(4) 0.8825(3) 0.1077(4) 0.049(2) Uani 1 1 d . . .
H23B H 0.4600 0.8833 0.0651 0.059 Uiso 1 1 calc R . .
N24 N 0.4369(4) 0.9076(3) 0.1934(4) 0.041(2) Uani 1 1 d . . .
C49 C 0.5635(6) 0.5528(4) 0.1033(6) 0.053(3) Uani 1 1 d . . .
H49A H 0.6011 0.5416 0.1399 0.064 Uiso 1 1 calc R . .
C50 C 0.5602(7) 0.5537(4) 0.0371(7) 0.065(3) Uani 1 1 d . . .
H50A H 0.5946 0.5438 0.0288 0.078 Uiso 1 1 calc R . .
C51 C 0.5037(7) 0.5700(5) -0.0162(7) 0.070(4) Uani 1 1 d . . .
H51A H 0.5005 0.5713 -0.0612 0.084 Uiso 1 1 calc R . .
C52 C 0.4521(7) 0.5845(4) -0.0059(6) 0.066(3) Uani 1 1 d . . .
H52A H 0.4136 0.5941 -0.0424 0.079 Uiso 1 1 calc R . .
C53 C 0.4616(6) 0.5836(4) 0.0652(6) 0.047(3) Uani 1 1 d . . .
C54 C 0.3844(5) 0.6294(4) 0.1655(5) 0.043(3) Uani 1 1 d . . .
C55 C 0.3175(5) 0.6373(5) 0.1123(6) 0.070(4) Uani 1 1 d . . .
H55A H 0.3132 0.6252 0.0677 0.106 Uiso 1 1 calc R . .
H55B H 0.3067 0.6752 0.1097 0.106 Uiso 1 1 calc R . .
H55C H 0.2895 0.6167 0.1254 0.106 Uiso 1 1 calc R . .
C56 C 0.4053(5) 0.6442(4) 0.2379(5) 0.042(3) Uani 1 1 d . . .
C57 C 0.4670(5) 0.6604(4) 0.2860(5) 0.040(3) Uani 1 1 d . . .
H57A H 0.5041 0.6636 0.2764 0.048 Uiso 1 1 calc R . .
C58 C 0.4658(6) 0.6700(4) 0.3505(5) 0.053(3) Uani 1 1 d . . .
H58A H 0.5020 0.6820 0.3930 0.063 Uiso 1 1 calc R . .
C59 C 0.4045(6) 0.6611(4) 0.3437(6) 0.057(3) Uani 1 1 d . . .
H59A H 0.3905 0.6657 0.3805 0.069 Uiso 1 1 calc R . .
C60 C 0.3663(5) 0.6456(4) 0.2747(6) 0.051(3) Uani 1 1 d . . .
H60A H 0.3210 0.6368 0.2550 0.061 Uiso 1 1 calc R . .
C61 C 0.3794(5) 0.7916(4) 0.3040(6) 0.048(3) Uani 1 1 d . . .
H61A H 0.3743 0.7972 0.3468 0.058 Uiso 1 1 calc R . .
C62 C 0.3307(5) 0.7757(4) 0.2394(6) 0.058(3) Uani 1 1 d . . .
H62A H 0.2864 0.7686 0.2291 0.070 Uiso 1 1 calc R . .
C63 C 0.3584(5) 0.7715(4) 0.1923(6) 0.054(3) Uani 1 1 d . . .
H63A H 0.3363 0.7604 0.1434 0.065 Uiso 1 1 calc R . .
C64 C 0.4225(5) 0.7844(4) 0.2272(5) 0.043(3) Uani 1 1 d . . .
H64A H 0.4528 0.7847 0.2068 0.052 Uiso 1 1 calc R . .
C65 C 0.4364(5) 0.7987(4) 0.2980(5) 0.038(2) Uani 1 1 d . . .
C66 C 0.4983(5) 0.8122(4) 0.3519(5) 0.043(3) Uani 1 1 d . . .
C67 C 0.5151(5) 0.7974(4) 0.4274(5) 0.050(3) Uani 1 1 d . . .
H67A H 0.5575 0.8091 0.4567 0.075 Uiso 1 1 calc R . .
H67B H 0.5121 0.7587 0.4313 0.075 Uiso 1 1 calc R . .
H67C H 0.4861 0.8151 0.4416 0.075 Uiso 1 1 calc R . .
C68 C 0.6405(5) 0.8731(4) 0.3672(6) 0.047(3) Uani 1 1 d . . .
C69 C 0.7059(6) 0.8735(5) 0.4146(6) 0.067(3) Uani 1 1 d . . .
H69A H 0.7208 0.8557 0.4573 0.080 Uiso 1 1 calc R . .
C70 C 0.7461(6) 0.9014(6) 0.3946(7) 0.081(4) Uani 1 1 d . . .
H70A H 0.7891 0.9032 0.4243 0.097 Uiso 1 1 calc R . .
C71 C 0.7225(5) 0.9271(5) 0.3298(6) 0.063(3) Uani 1 1 d . . .
H71A H 0.7493 0.9460 0.3156 0.075 Uiso 1 1 calc R . .
C72 C 0.6590(5) 0.9236(4) 0.2877(5) 0.049(3) Uani 1 1 d . . .
H72A H 0.6436 0.9402 0.2442 0.059 Uiso 1 1 calc R . .
C73 C 0.4637(5) 0.5275(4) 0.3062(6) 0.054(3) Uani 1 1 d . . .
H73A H 0.4252 0.5221 0.2676 0.064 Uiso 1 1 calc R . .
C74 C 0.4677(6) 0.5152(5) 0.3710(7) 0.067(3) Uani 1 1 d . . .
H74A H 0.4326 0.5027 0.3764 0.080 Uiso 1 1 calc R . .
C75 C 0.5255(7) 0.5221(5) 0.4275(7) 0.084(4) Uani 1 1 d . . .
H75A H 0.5298 0.5137 0.4718 0.100 Uiso 1 1 calc R . .
C76 C 0.5773(6) 0.5413(5) 0.4195(6) 0.070(4) Uani 1 1 d . . .
H76A H 0.6166 0.5456 0.4574 0.083 Uiso 1 1 calc R . .
C77 C 0.5676(5) 0.5542(4) 0.3505(5) 0.044(3) Uani 1 1 d . . .
C78 C 0.6436(5) 0.6206(4) 0.2652(5) 0.038(3) Uani 1 1 d . . .
C79 C 0.7117(5) 0.6220(4) 0.3186(5) 0.054(3) Uani 1 1 d . . .
H79A H 0.7166 0.6002 0.3580 0.081 Uiso 1 1 calc R . .
H79B H 0.7238 0.6588 0.3333 0.081 Uiso 1 1 calc R . .
H79C H 0.7382 0.6077 0.2986 0.081 Uiso 1 1 calc R . .
C80 C 0.6260(4) 0.6521(4) 0.1994(5) 0.035(2) Uani 1 1 d . . .
C81 C 0.5672(4) 0.6785(4) 0.1613(5) 0.040(3) Uani 1 1 d . . .
H81A H 0.5314 0.6789 0.1734 0.048 Uiso 1 1 calc R . .
C82 C 0.5680(5) 0.7021(4) 0.1021(5) 0.043(3) Uani 1 1 d . . .
H82A H 0.5334 0.7225 0.0659 0.052 Uiso 1 1 calc R . .
C83 C 0.6288(5) 0.6921(4) 0.1048(5) 0.049(3) Uani 1 1 d . . .
H83A H 0.6434 0.7048 0.0707 0.059 Uiso 1 1 calc R . .
C84 C 0.6648(5) 0.6624(4) 0.1651(5) 0.041(3) Uani 1 1 d . . .
H84A H 0.7084 0.6497 0.1799 0.050 Uiso 1 1 calc R . .
C85 C 0.6219(5) 0.7872(4) 0.2544(5) 0.043(3) Uani 1 1 d . . .
H85A H 0.5877 0.7845 0.2690 0.051 Uiso 1 1 calc R . .
C86 C 0.6830(5) 0.7658(4) 0.2908(5) 0.047(3) Uani 1 1 d . . .
H86A H 0.6989 0.7454 0.3346 0.056 Uiso 1 1 calc R . .
C87 C 0.7167(5) 0.7785(4) 0.2530(6) 0.056(3) Uani 1 1 d . . .
H87A H 0.7608 0.7682 0.2656 0.067 Uiso 1 1 calc R . .
C88 C 0.6767(5) 0.8080(4) 0.1927(6) 0.050(3) Uani 1 1 d . . .
H88A H 0.6885 0.8221 0.1569 0.060 Uiso 1 1 calc R . .
C89 C 0.6174(4) 0.8141(4) 0.1938(5) 0.034(2) Uani 1 1 d . . .
C90 C 0.5626(5) 0.8416(4) 0.1417(5) 0.043(3) Uani 1 1 d . . .
C91 C 0.5529(5) 0.8433(4) 0.0672(5) 0.054(3) Uani 1 1 d . . .
H91A H 0.5145 0.8626 0.0395 0.082 Uiso 1 1 calc R . .
H91B H 0.5499 0.8069 0.0498 0.082 Uiso 1 1 calc R . .
H91C H 0.5881 0.8615 0.0647 0.082 Uiso 1 1 calc R . .
C92 C 0.4194(5) 0.8998(4) 0.1259(6) 0.050(3) Uani 1 1 d . . .
C93 C 0.3576(5) 0.9100(5) 0.0743(6) 0.064(3) Uani 1 1 d . . .
H93A H 0.3471 0.9049 0.0274 0.077 Uiso 1 1 calc R . .
C94 C 0.3142(6) 0.9273(5) 0.0954(8) 0.078(4) Uani 1 1 d . . .
H94A H 0.2729 0.9346 0.0629 0.094 Uiso 1 1 calc R . .
C95 C 0.3314(6) 0.9340(5) 0.1654(7) 0.069(4) Uani 1 1 d . . .
H95A H 0.3016 0.9452 0.1806 0.083 Uiso 1 1 calc R . .
C96 C 0.3919(5) 0.9243(4) 0.2120(6) 0.053(3) Uani 1 1 d . . .
H96A H 0.4028 0.9293 0.2590 0.063 Uiso 1 1 calc R . .
B1 B -0.0202(5) 0.7134(4) 0.4144(5) 0.070(4) Uani 1 1 d DU . .
F1 F -0.0026(4) 0.6982(3) 0.3642(3) 0.098(2) Uani 1 1 d DU . .
F2 F -0.0211(5) 0.6697(3) 0.4538(4) 0.125(3) Uani 1 1 d DU . .
F3 F 0.0185(3) 0.7521(3) 0.4577(3) 0.093(2) Uani 1 1 d DU . .
F4 F -0.0805(4) 0.7339(4) 0.3843(4) 0.119(3) Uani 1 1 d DU . .
B2 B 0.6679(5) 0.7872(5) -0.0428(6) 0.105(5) Uani 1 1 d DU . .
F5 F 0.6191(4) 0.7899(4) -0.1090(5) 0.147(4) Uani 1 1 d DU A .
F6 F 0.6735(4) 0.7347(3) -0.0173(4) 0.086(3) Uani 0.864(11) 1 d PDU A 1
F7 F 0.7242(4) 0.7996(5) -0.0446(5) 0.112(4) Uani 0.864(11) 1 d PDU A 1
F8 F 0.6593(7) 0.8179(5) 0.0056(7) 0.176(5) Uani 0.864(11) 1 d PDU A 1
F6' F 0.6445(17) 0.770(2) 0.0021(14) 0.131(11) Uani 0.136(11) 1 d PDU A 2
F7' F 0.693(2) 0.8390(10) -0.026(2) 0.130(10) Uani 0.136(11) 1 d PDU A 2
F8' F 0.7127(16) 0.7520(19) -0.0448(18) 0.106(14) Uani 0.136(11) 1 d PDU A 2
B3 B 0.2699(6) 0.9831(5) 0.3045(7) 0.105(5) Uani 1 1 d DU . .
F9 F 0.3189(4) 0.9492(4) 0.3137(5) 0.150(4) Uani 1 1 d DU B .
F10 F 0.2292(8) 0.9871(6) 0.2349(7) 0.152(6) Uani 0.707(13) 1 d PDU B 1
F11 F 0.2870(6) 1.0345(5) 0.3294(11) 0.135(6) Uani 0.707(13) 1 d PDU B 1
F12 F 0.2395(8) 0.9539(6) 0.3347(9) 0.142(6) Uani 0.707(13) 1 d PDU B 1
F10' F 0.2840(16) 0.9976(16) 0.3724(10) 0.123(10) Uani 0.293(13) 1 d PDU B 2
F11' F 0.2056(8) 0.9754(14) 0.275(2) 0.125(10) Uani 0.293(13) 1 d PDU B 2
F12' F 0.2911(18) 1.0198(15) 0.271(2) 0.151(12) Uani 0.293(13) 1 d PDU B 2
O1W O 0.7314(5) 0.9197(4) -0.0195(5) 0.080(5) Uiso 0.756(16) 1 d P C 2
O1W' O 0.8860(18) 0.9564(15) 0.425(2) 0.105(17) Uiso 0.244(16) 1 d P C 2
Cu1 Cu 0.02198(6) 0.50686(5) 0.30970(6) 0.0455(3) Uani 1 1 d . . .
Cu2 Cu 0.02204(6) 0.83637(5) 0.21365(6) 0.0459(3) Uani 1 1 d . . .
Fe1 Fe 0.16943(6) 0.67539(5) 0.34775(7) 0.0401(4) Uani 1 1 d . . .
Fe2 Fe -0.12913(7) 0.66535(6) 0.15859(7) 0.0423(4) Uani 1 1 d . . .
Cl1 Cl 0.00222(14) 0.92060(10) 0.15029(14) 0.0557(8) Uani 1 1 d . . .
N1 N -0.0283(4) 0.4851(3) 0.2148(4) 0.042(2) Uani 1 1 d . . .
N2 N 0.0594(4) 0.5077(3) 0.2000(4) 0.054(2) Uani 1 1 d . . .
H2B H 0.0835 0.5044 0.1792 0.065 Uiso 1 1 calc R . .
N3 N 0.0799(4) 0.5332(3) 0.2645(4) 0.041(2) Uani 1 1 d . . .
N4 N 0.0612(4) 0.8098(3) 0.3175(4) 0.042(2) Uani 1 1 d . . .
N5 N 0.0275(4) 0.8339(3) 0.3489(4) 0.053(2) Uani 1 1 d . . .
H5A H 0.0434 0.8393 0.3931 0.064 Uiso 1 1 calc R . .
N6 N -0.0465(4) 0.8525(3) 0.2382(5) 0.050(2) Uani 1 1 d . . .
N7 N 0.0706(4) 0.5202(3) 0.4091(4) 0.049(2) Uani 1 1 d . . .
N8 N -0.0203(4) 0.5636(3) 0.3977(4) 0.048(2) Uani 1 1 d . . .
H8A H -0.0463 0.5734 0.4142 0.057 Uiso 1 1 calc R . .
N9 N -0.0373(4) 0.5650(3) 0.3265(4) 0.038(2) Uani 1 1 d . . .
N10 N -0.0141(4) 0.7749(3) 0.1307(4) 0.047(2) Uani 1 1 d . . .
N11 N 0.0251(4) 0.7785(3) 0.0986(4) 0.054(2) Uani 1 1 d . . .
H11B H 0.0137 0.7648 0.0577 0.065 Uiso 1 1 calc R . .
N12 N 0.0933(4) 0.8292(3) 0.1909(5) 0.044(2) Uani 1 1 d . . .
C1 C -0.0875(6) 0.4676(4) 0.1893(5) 0.052(3) Uani 1 1 d . . .
H1A H -0.1065 0.4649 0.2194 0.063 Uiso 1 1 calc R . .
C2 C -0.1226(6) 0.4532(4) 0.1208(6) 0.061(3) Uani 1 1 d . . .
H2A H -0.1646 0.4423 0.1043 0.073 Uiso 1 1 calc R . .
C3 C -0.0928(6) 0.4559(5) 0.0779(6) 0.071(4) Uani 1 1 d . . .
H3A H -0.1144 0.4448 0.0318 0.085 Uiso 1 1 calc R . .
C4 C -0.0318(5) 0.4744(4) 0.1018(6) 0.055(3) Uani 1 1 d . . .
H4A H -0.0121 0.4773 0.0724 0.066 Uiso 1 1 calc R . .
C5 C -0.0003(6) 0.4887(4) 0.1724(6) 0.050(3) Uani 1 1 d . . .
C6 C 0.1336(5) 0.5580(4) 0.2868(5) 0.042(3) Uani 1 1 d . . .
C7 C 0.1778(5) 0.5542(4) 0.2516(6) 0.059(3) Uani 1 1 d . . .
H7A H 0.1598 0.5300 0.2125 0.088 Uiso 1 1 calc R . .
H7B H 0.2182 0.5404 0.2843 0.088 Uiso 1 1 calc R . .
H7C H 0.1831 0.5896 0.2361 0.088 Uiso 1 1 calc R . .
C8 C 0.1526(5) 0.5936(4) 0.3477(5) 0.038(2) Uani 1 1 d . . .
C9 C 0.1098(5) 0.6241(4) 0.3659(5) 0.043(3) Uani 1 1 d . . .
H9A H 0.0635 0.6238 0.3408 0.052 Uiso 1 1 calc R . .
C10 C 0.1464(5) 0.6544(4) 0.4270(5) 0.046(3) Uani 1 1 d . . .
H10A H 0.1301 0.6789 0.4517 0.056 Uiso 1 1 calc R . .
C11 C 0.2100(5) 0.6436(4) 0.4448(5) 0.052(3) Uani 1 1 d . . .
H11A H 0.2458 0.6598 0.4845 0.062 Uiso 1 1 calc R . .
C12 C 0.2155(5) 0.6068(4) 0.3971(5) 0.051(3) Uani 1 1 d . . .
H12A H 0.2549 0.5924 0.3982 0.062 Uiso 1 1 calc R . .
C13 C 0.1174(5) 0.7232(4) 0.2646(5) 0.047(3) Uani 1 1 d . . .
H13A H 0.0716 0.7204 0.2357 0.056 Uiso 1 1 calc R . .
C14 C 0.1644(6) 0.6965(4) 0.2524(6) 0.057(3) Uani 1 1 d . . .
H14A H 0.1573 0.6716 0.2139 0.068 Uiso 1 1 calc R . .
C15 C 0.2238(6) 0.7109(5) 0.3063(7) 0.065(3) Uani 1 1 d . . .
H15A H 0.2651 0.6979 0.3115 0.078 Uiso 1 1 calc R . .
C16 C 0.2134(5) 0.7471(4) 0.3513(6) 0.051(3) Uani 1 1 d . . .
H16A H 0.2464 0.7636 0.3932 0.061 Uiso 1 1 calc R . .
C17 C 0.1476(4) 0.7557(4) 0.3262(5) 0.037(2) Uani 1 1 d . . .
C18 C 0.1162(5) 0.7896(4) 0.3585(5) 0.045(3) Uani 1 1 d . . .
C19 C 0.1477(5) 0.7984(4) 0.4355(5) 0.062(3) Uani 1 1 d . . .
H19A H 0.1217 0.8215 0.4486 0.094 Uiso 1 1 calc R . .
H19B H 0.1882 0.8154 0.4484 0.094 Uiso 1 1 calc R . .
H19C H 0.1536 0.7640 0.4588 0.094 Uiso 1 1 calc R . .
C20 C -0.0330(6) 0.8487(4) 0.3049(7) 0.050(3) Uani 1 1 d . . .
C21 C -0.0779(7) 0.8609(5) 0.3301(7) 0.073(4) Uani 1 1 d . . .
H21A H -0.0676 0.8581 0.3773 0.087 Uiso 1 1 calc R . .
C22 C -0.1363(7) 0.8766(5) 0.2841(9) 0.087(4) Uani 1 1 d . . .
H22A H -0.1663 0.8855 0.2999 0.104 Uiso 1 1 calc R . .
C23 C -0.1521(6) 0.8798(5) 0.2145(9) 0.078(4) Uani 1 1 d . . .
H23A H -0.1929 0.8895 0.1827 0.094 Uiso 1 1 calc R . .
C24 C -0.1063(6) 0.8682(4) 0.1928(7) 0.067(3) Uani 1 1 d . . .
H24A H -0.1163 0.8711 0.1457 0.080 Uiso 1 1 calc R . .
C25 C 0.1287(6) 0.4996(4) 0.4505(6) 0.057(3) Uani 1 1 d . . .
H25A H 0.1514 0.4827 0.4294 0.069 Uiso 1 1 calc R . .
C26 C 0.1560(6) 0.5023(5) 0.5228(6) 0.065(3) Uani 1 1 d . . .
H26A H 0.1951 0.4866 0.5501 0.077 Uiso 1 1 calc R . .
C27 C 0.1218(7) 0.5297(5) 0.5519(7) 0.072(4) Uani 1 1 d . . .
H27A H 0.1391 0.5335 0.6001 0.087 Uiso 1 1 calc R . .
C28 C 0.0637(6) 0.5513(4) 0.5122(6) 0.060(3) Uani 1 1 d . . .
H28A H 0.0408 0.5690 0.5324 0.072 Uiso 1 1 calc R . .
C29 C 0.0396(5) 0.5459(4) 0.4402(5) 0.044(3) Uani 1 1 d . . .
C30 C -0.0925(5) 0.5862(4) 0.2865(5) 0.042(3) Uani 1 1 d . . .
C31 C -0.1403(5) 0.6008(4) 0.3117(5) 0.058(3) Uani 1 1 d . . .
H31A H -0.1237 0.5933 0.3606 0.088 Uiso 1 1 calc R . .
H31B H -0.1781 0.5798 0.2870 0.088 Uiso 1 1 calc R . .
H31C H -0.1502 0.6389 0.3037 0.088 Uiso 1 1 calc R . .
C32 C -0.1059(5) 0.5938(4) 0.2134(5) 0.040(3) Uani 1 1 d . . .
C33 C -0.1679(5) 0.5908(4) 0.1557(5) 0.048(3) Uani 1 1 d . . .
H33A H -0.2079 0.5832 0.1582 0.058 Uiso 1 1 calc R . .
C34 C -0.1598(6) 0.5989(4) 0.0948(6) 0.062(3) Uani 1 1 d . . .
H34A H -0.1938 0.5990 0.0472 0.075 Uiso 1 1 calc R . .
C35 C -0.0951(6) 0.6082(4) 0.1132(6) 0.063(3) Uani 1 1 d . . .
H35A H -0.0766 0.6156 0.0809 0.075 Uiso 1 1 calc R . .
C36 C -0.0613(5) 0.6061(4) 0.1876(5) 0.048(3) Uani 1 1 d . . .
H36A H -0.0156 0.6112 0.2152 0.058 Uiso 1 1 calc R . .
C37 C -0.1734(5) 0.7331(4) 0.1032(6) 0.051(3) Uani 1 1 d . . .
H37A H -0.2017 0.7348 0.0533 0.062 Uiso 1 1 calc R . .
C38 C -0.1912(5) 0.7241(4) 0.1574(6) 0.054(3) Uani 1 1 d . . .
H38A H -0.2346 0.7176 0.1514 0.065 Uiso 1 1 calc R . .
C39 C -0.1375(5) 0.7254(4) 0.2209(5) 0.043(3) Uani 1 1 d . . .
H39A H -0.1369 0.7198 0.2667 0.051 Uiso 1 1 calc R . .
C40 C -0.0837(5) 0.7336(4) 0.2086(5) 0.046(3) Uani 1 1 d . . .
H40A H -0.0396 0.7365 0.2436 0.055 Uiso 1 1 calc R . .
C41 C -0.1068(5) 0.7394(4) 0.1348(5) 0.042(3) Uani 1 1 d . . .
C42 C -0.0671(5) 0.7496(4) 0.0973(5) 0.048(3) Uani 1 1 d . . .
C43 C -0.0894(5) 0.7295(5) 0.0231(5) 0.069(4) Uani 1 1 d . . .
H43A H -0.0588 0.7391 0.0064 0.104 Uiso 1 1 calc R . .
H43B H -0.1294 0.7460 -0.0060 0.104 Uiso 1 1 calc R . .
H43C H -0.0941 0.6907 0.0221 0.104 Uiso 1 1 calc R . .
C44 C 0.0825(5) 0.8038(4) 0.1316(6) 0.047(3) Uani 1 1 d . . .
C45 C 0.1275(6) 0.8029(5) 0.1043(6) 0.067(3) Uani 1 1 d . . .
H45A H 0.1192 0.7838 0.0635 0.080 Uiso 1 1 calc R . .
C46 C 0.1823(6) 0.8297(5) 0.1377(7) 0.067(4) Uani 1 1 d . . .
H46A H 0.2112 0.8310 0.1187 0.080 Uiso 1 1 calc R . .
C47 C 0.1960(5) 0.8552(5) 0.1998(7) 0.063(3) Uani 1 1 d . . .
H47A H 0.2348 0.8723 0.2248 0.076 Uiso 1 1 calc R . .
C48 C 0.1498(5) 0.8546(4) 0.2238(6) 0.057(3) Uani 1 1 d . . .
H48A H 0.1581 0.8728 0.2651 0.068 Uiso 1 1 calc R . .
B4 B 0.3818(5) 0.7566(4) 0.0151(5) 0.075(4) Uani 1 1 d DU . .
F13 F 0.4309(3) 0.7469(4) 0.0791(4) 0.117(3) Uani 1 1 d DU . .
F14 F 0.3901(4) 0.8061(3) -0.0091(4) 0.128(3) Uani 1 1 d DU . .
F15 F 0.3265(3) 0.7566(4) 0.0212(4) 0.110(3) Uani 1 1 d DU . .
F16 F 0.3791(4) 0.7178(3) -0.0317(4) 0.130(3) Uani 1 1 d DU . .
B5 B 0.0576(7) 0.8872(5) 0.5620(7) 0.126(6) Uani 1 1 d DU . .
F17 F 0.0481(4) 0.8645(5) 0.6148(5) 0.161(4) Uani 1 1 d DU D .
F18 F 0.0660(9) 0.9421(5) 0.5754(12) 0.095(6) Uani 0.595(18) 1 d PDU D 1
F19 F 0.1158(9) 0.8650(9) 0.5740(12) 0.171(8) Uani 0.595(18) 1 d PDU D 1
F20 F 0.0106(15) 0.8767(11) 0.4972(10) 0.193(11) Uani 0.595(18) 1 d PDU D 1
F18' F 0.0974(18) 0.9311(12) 0.581(2) 0.169(13) Uani 0.405(18) 1 d PDU D 2
F19' F 0.0696(18) 0.8604(11) 0.5132(16) 0.133(9) Uani 0.405(18) 1 d PDU D 2
F20' F -0.0050(9) 0.9017(15) 0.5193(11) 0.141(10) Uani 0.405(18) 1 d PDU D 2
B6 B 0.6869(5) 0.9782(5) 0.1185(6) 0.084(4) Uani 1 1 d DU . .
F21 F 0.7363(5) 0.9772(4) 0.1009(5) 0.148(4) Uani 1 1 d DU E .
F22 F 0.6925(12) 0.9954(13) 0.1820(10) 0.114(8) Uani 0.46(2) 1 d PDU E 1
F23 F 0.6560(15) 0.9308(9) 0.0900(18) 0.138(11) Uani 0.46(2) 1 d PDU E 1
F24 F 0.6549(11) 1.0201(8) 0.0742(12) 0.110(8) Uani 0.46(2) 1 d PDU E 1
F22' F 0.7184(10) 0.9559(10) 0.1836(8) 0.120(8) Uani 0.54(2) 1 d PDU E 2
F23' F 0.6724(10) 1.0313(6) 0.1243(18) 0.132(8) Uani 0.54(2) 1 d PDU E 2
F24' F 0.6299(7) 0.9532(9) 0.0829(14) 0.107(8) Uani 0.54(2) 1 d PDU E 2
O2W O 0.2954(6) 0.6213(5) -0.0546(7) 0.123(6) Uiso 0.796(19) 1 d P F 1
O2W' O 0.288(2) 0.5577(19) -0.025(2) 0.11(2) Uiso 0.204(19) 1 d P F 2
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N24 Cu3 N18 169.9(4) . .
N24 Cu3 N22 81.1(3) . .
N18 Cu3 N22 97.8(3) . .
N24 Cu3 N16 109.5(3) . .
N18 Cu3 N16 80.1(4) . .
N22 Cu3 N16 115.2(3) . .
N24 Cu3 Cl2 91.6(3) . 2_655
N18 Cu3 Cl2 85.2(2) . 2_655
N22 Cu3 Cl2 154.9(2) . 2_655
N16 Cu3 Cl2 89.8(2) . 2_655
N19 Cu4 N13 172.8(4) . .
N19 Cu4 N21 79.1(4) . .
N13 Cu4 N21 103.1(4) . .
N19 Cu4 N15 104.8(4) . .
N13 Cu4 N15 79.8(4) . .
N21 Cu4 N15 124.0(3) . .
N19 Cu4 Cl2 88.2(3) . .
N13 Cu4 Cl2 85.4(3) . .
N21 Cu4 Cl2 135.7(2) . .
N15 Cu4 Cl2 100.2(2) . .
C61 Fe3 C64 68.4(4) . .
C61 Fe3 C57 151.9(5) . .
C64 Fe3 C57 108.5(4) . .
C61 Fe3 C56 165.8(5) . .
C64 Fe3 C56 118.5(4) . .
C57 Fe3 C56 40.9(4) . .
C61 Fe3 C60 127.0(4) . .
C64 Fe3 C60 152.8(4) . .
C57 Fe3 C60 68.8(4) . .
C56 Fe3 C60 41.5(4) . .
C61 Fe3 C63 67.8(5) . .
C64 Fe3 C63 40.0(4) . .
C57 Fe3 C63 128.9(5) . .
C56 Fe3 C63 108.8(5) . .
C60 Fe3 C63 119.4(5) . .
C61 Fe3 C58 118.6(5) . .
C64 Fe3 C58 129.1(5) . .
C57 Fe3 C58 40.4(4) . .
C56 Fe3 C58 67.9(4) . .
C60 Fe3 C58 67.3(5) . .
C63 Fe3 C58 166.7(5) . .
C61 Fe3 C65 40.4(4) . .
C64 Fe3 C65 41.5(4) . .
C57 Fe3 C65 118.5(4) . .
C56 Fe3 C65 152.7(4) . .
C60 Fe3 C65 164.3(4) . .
C63 Fe3 C65 68.3(4) . .
C58 Fe3 C65 108.3(4) . .
C61 Fe3 C62 40.4(4) . .
C64 Fe3 C62 68.2(4) . .
C57 Fe3 C62 166.5(5) . .
C56 Fe3 C62 128.1(5) . .
C60 Fe3 C62 107.8(5) . .
C63 Fe3 C62 40.4(4) . .
C58 Fe3 C62 151.7(5) . .
C65 Fe3 C62 68.4(4) . .
C61 Fe3 C59 107.9(5) . .
C64 Fe3 C59 166.0(5) . .
C57 Fe3 C59 68.0(4) . .
C56 Fe3 C59 68.4(4) . .
C60 Fe3 C59 40.1(4) . .
C63 Fe3 C59 152.5(5) . .
C58 Fe3 C59 39.7(4) . .
C65 Fe3 C59 127.1(4) . .
C62 Fe3 C59 118.4(5) . .
C85 Fe4 C81 106.7(4) . .
C85 Fe4 C84 156.9(4) . .
C81 Fe4 C84 68.9(4) . .
C85 Fe4 C88 67.8(4) . .
C81 Fe4 C88 154.8(4) . .
C84 Fe4 C88 125.8(4) . .
C85 Fe4 C89 40.7(4) . .
C81 Fe4 C89 119.3(4) . .
C84 Fe4 C89 161.5(4) . .
C88 Fe4 C89 40.4(4) . .
C85 Fe4 C80 121.2(4) . .
C81 Fe4 C80 40.8(4) . .
C84 Fe4 C80 40.8(4) . .
C88 Fe4 C80 163.1(4) . .
C89 Fe4 C80 155.4(4) . .
C85 Fe4 C83 161.1(5) . .
C81 Fe4 C83 67.9(4) . .
C84 Fe4 C83 40.1(4) . .
C88 Fe4 C83 108.9(4) . .
C89 Fe4 C83 124.6(4) . .
C80 Fe4 C83 67.5(4) . .
C85 Fe4 C87 66.9(4) . .
C81 Fe4 C87 161.9(5) . .
C84 Fe4 C87 109.9(4) . .
C88 Fe4 C87 40.6(4) . .
C89 Fe4 C87 67.8(4) . .
C80 Fe4 C87 126.5(4) . .
C83 Fe4 C87 123.6(5) . .
C85 Fe4 C86 40.2(4) . .
C81 Fe4 C86 124.9(5) . .
C84 Fe4 C86 122.6(4) . .
C88 Fe4 C86 67.7(4) . .
C89 Fe4 C86 68.2(4) . .
C80 Fe4 C86 108.9(4) . .
C83 Fe4 C86 157.6(5) . .
C87 Fe4 C86 39.4(4) . .
C85 Fe4 C82 123.8(4) . .
C81 Fe4 C82 40.1(4) . .
C84 Fe4 C82 68.2(4) . .
C88 Fe4 C82 121.1(4) . .
C89 Fe4 C82 106.5(4) . .
C80 Fe4 C82 67.7(4) . .
C83 Fe4 C82 40.5(4) . .
C87 Fe4 C82 157.6(5) . .
C86 Fe4 C82 160.7(5) . .
Cu3 Cl2 Cu4 125.94(12) 2_645 .
C53 N13 C49 118.3(10) . .
C53 N13 Cu4 115.6(8) . .
C49 N13 Cu4 126.0(9) . .
C53 N14 N15 117.0(9) . .
C54 N15 N14 118.2(9) . .
C54 N15 Cu4 134.8(7) . .
N14 N15 Cu4 104.3(6) . .
C66 N16 N17 117.4(9) . .
C66 N16 Cu3 134.2(7) . .
N17 N16 Cu3 104.5(6) . .
C68 N17 N16 117.1(9) . .
C68 N18 C72 116.5(9) . .
C68 N18 Cu3 116.4(8) . .
C72 N18 Cu3 127.0(8) . .
C77 N19 C73 117.5(10) . .
C77 N19 Cu4 116.0(7) . .
C73 N19 Cu4 126.4(8) . .
C77 N20 N21 113.3(8) . .
C78 N21 N20 115.9(9) . .
C78 N21 Cu4 133.2(7) . .
N20 N21 Cu4 108.0(6) . .
C90 N22 N23 116.9(9) . .
C90 N22 Cu3 135.4(7) . .
N23 N22 Cu3 105.6(6) . .
C92 N23 N22 117.6(9) . .
C92 N24 C96 116.8(10) . .
C92 N24 Cu3 115.2(8) . .
C96 N24 Cu3 127.9(8) . .
N13 C49 C50 123.2(12) . .
C51 C50 C49 117.1(13) . .
C52 C51 C50 122.9(13) . .
C51 C52 C53 115.1(13) . .
N13 C53 N14 117.6(10) . .
N13 C53 C52 123.3(12) . .
N14 C53 C52 119.0(12) . .
N15 C54 C56 115.0(10) . .
N15 C54 C55 122.8(10) . .
C56 C54 C55 122.2(10) . .
C57 C56 C60 106.7(9) . .
C57 C56 C54 127.4(10) . .
C60 C56 C54 125.9(10) . .
C57 C56 Fe3 69.2(6) . .
C60 C56 Fe3 69.2(6) . .
C54 C56 Fe3 126.1(7) . .
C58 C57 C56 107.9(10) . .
C58 C57 Fe3 70.7(6) . .
C56 C57 Fe3 69.9(6) . .
C59 C58 C57 109.3(10) . .
C59 C58 Fe3 70.6(7) . .
C57 C58 Fe3 68.9(6) . .
C58 C59 C60 108.0(10) . .
C58 C59 Fe3 69.7(6) . .
C60 C59 Fe3 68.9(6) . .
C59 C60 C56 108.1(10) . .
C59 C60 Fe3 71.0(6) . .
C56 C60 Fe3 69.3(6) . .
C65 C61 C62 110.0(10) . .
C65 C61 Fe3 70.8(6) . .
C62 C61 Fe3 71.1(7) . .
C61 C62 C63 106.7(10) . .
C61 C62 Fe3 68.5(6) . .
C63 C62 Fe3 69.4(6) . .
C64 C63 C62 109.0(10) . .
C64 C63 Fe3 69.1(6) . .
C62 C63 Fe3 70.2(6) . .
C63 C64 C65 108.3(10) . .
C63 C64 Fe3 70.8(6) . .
C65 C64 Fe3 70.3(6) . .
C61 C65 C66 128.4(10) . .
C61 C65 C64 105.9(10) . .
C66 C65 C64 125.5(10) . .
C61 C65 Fe3 68.7(6) . .
C66 C65 Fe3 123.3(7) . .
C64 C65 Fe3 68.3(6) . .
N16 C66 C65 118.2(10) . .
N16 C66 C67 122.3(10) . .
C65 C66 C67 119.5(10) . .
N18 C68 N17 118.2(10) . .
N18 C68 C69 123.7(11) . .
N17 C68 C69 118.1(11) . .
C70 C69 C68 117.0(12) . .
C69 C70 C71 120.3(13) . .
C72 C71 C70 118.0(12) . .
N18 C72 C71 124.5(11) . .
N19 C73 C74 123.6(11) . .
C73 C74 C75 117.5(12) . .
C74 C75 C76 121.2(12) . .
C75 C76 C77 116.8(12) . .
N19 C77 N20 118.0(9) . .
N19 C77 C76 123.4(11) . .
N20 C77 C76 118.6(11) . .
N21 C78 C80 118.5(9) . .
N21 C78 C79 123.5(9) . .
C80 C78 C79 117.9(9) . .
C84 C80 C81 107.7(9) . .
C84 C80 C78 126.9(9) . .
C81 C80 C78 125.4(9) . .
C84 C80 Fe4 69.1(6) . .
C81 C80 Fe4 68.8(6) . .
C78 C80 Fe4 126.1(7) . .
C82 C81 C80 108.5(9) . .
C82 C81 Fe4 71.5(6) . .
C80 C81 Fe4 70.4(6) . .
C81 C82 C83 107.4(10) . .
C81 C82 Fe4 68.5(6) . .
C83 C82 Fe4 69.4(6) . .
C84 C83 C82 108.7(10) . .
C84 C83 Fe4 69.0(6) . .
C82 C83 Fe4 70.1(6) . .
C83 C84 C80 107.7(10) . .
C83 C84 Fe4 70.9(6) . .
C80 C84 Fe4 70.2(6) . .
C86 C85 C89 109.4(10) . .
C86 C85 Fe4 71.3(6) . .
C89 C85 Fe4 70.4(6) . .
C87 C86 C85 107.3(10) . .
C87 C86 Fe4 70.2(6) . .
C85 C86 Fe4 68.5(6) . .
C86 C87 C88 108.8(10) . .
C86 C87 Fe4 70.4(7) . .
C88 C87 Fe4 69.0(6) . .
C89 C88 C87 107.9(10) . .
C89 C88 Fe4 69.9(6) . .
C87 C88 Fe4 70.4(6) . .
C88 C89 C85 106.6(9) . .
C88 C89 C90 126.1(10) . .
C85 C89 C90 127.3(10) . .
C88 C89 Fe4 69.7(6) . .
C85 C89 Fe4 68.9(6) . .
C90 C89 Fe4 125.1(7) . .
N22 C90 C89 118.6(9) . .
N22 C90 C91 121.4(10) . .
C89 C90 C91 120.0(10) . .
N24 C92 N23 116.3(10) . .
N24 C92 C93 123.2(11) . .
N23 C92 C93 120.5(11) . .
C94 C93 C92 117.7(12) . .
C93 C94 C95 119.5(12) . .
C96 C95 C94 119.6(13) . .
N24 C96 C95 123.1(12) . .
F1 B1 F3 112.7(9) . .
F1 B1 F2 111.0(9) . .
F3 B1 F2 108.4(9) . .
F1 B1 F4 109.7(9) . .
F3 B1 F4 108.0(9) . .
F2 B1 F4 106.8(10) . .
F8 B2 F8' 138(2) . .
F8 B2 F7 111.0(14) . .
F8' B2 F7 52(3) . .
F8 B2 F6 103.8(11) . .
F8' B2 F6 59(3) . .
F7 B2 F6 106.9(10) . .
F8 B2 F5 114.8(13) . .
F8' B2 F5 107.7(13) . .
F7 B2 F5 109.9(10) . .
F6 B2 F5 110.1(10) . .
F8 B2 F6' 54(2) . .
F8' B2 F6' 111.5(18) . .
F7 B2 F6' 140.8(19) . .
F6 B2 F6' 55(2) . .
F5 B2 F6' 109.1(17) . .
F8 B2 F7' 59(2) . .
F8' B2 F7' 110(2) . .
F7 B2 F7' 60(2) . .
F6 B2 F7' 143.3(17) . .
F5 B2 F7' 106.5(14) . .
F6' B2 F7' 111.6(15) . .
B2 F6' F7' 34.4(9) . .
B2 F7' F6' 33.9(8) . .
F12 B3 F9 101.1(13) . .
F12 B3 F11 115.6(15) . .
F9 B3 F11 115.3(12) . .
F12 B3 F12' 169(2) . .
F9 B3 F12' 90(2) . .
F11 B3 F12' 59(2) . .
F12 B3 F11' 56.5(18) . .
F9 B3 F11' 132.0(19) . .
F11 B3 F11' 112.7(19) . .
F12' B3 F11' 115(3) . .
F12 B3 F10 106.8(14) . .
F9 B3 F10 110.2(13) . .
F11 B3 F10 107.6(15) . .
F12' B3 F10 68.4(19) . .
F11' B3 F10 53.2(18) . .
F12 B3 F10' 64.8(19) . .
F9 B3 F10' 101.9(18) . .
F11 B3 F10' 57.1(16) . .
F12' B3 F10' 113(3) . .
F11' B3 F10' 104(3) . .
F10 B3 F10' 148.0(19) . .
N1 Cu1 N7 173.0(3) . .
N1 Cu1 N3 79.8(4) . .
N7 Cu1 N3 105.1(4) . .
N1 Cu1 N9 102.6(3) . .
N7 Cu1 N9 79.6(4) . .
N3 Cu1 N9 118.3(3) . .
N1 Cu1 Cl1 89.9(3) . 2_545
N7 Cu1 Cl1 83.2(2) . 2_545
N3 Cu1 Cl1 136.8(2) . 2_545
N9 Cu1 Cl1 104.8(2) . 2_545
N6 Cu2 N12 173.3(4) . .
N6 Cu2 N4 79.1(4) . .
N12 Cu2 N4 101.9(3) . .
N6 Cu2 N10 106.5(4) . .
N12 Cu2 N10 78.9(4) . .
N4 Cu2 N10 118.3(3) . .
N6 Cu2 Cl1 89.7(3) . .
N12 Cu2 Cl1 85.1(2) . .
N4 Cu2 Cl1 138.6(2) . .
N10 Cu2 Cl1 103.1(2) . .
C11 Fe1 C16 107.0(4) . .
C11 Fe1 C12 40.7(4) . .
C16 Fe1 C12 123.7(4) . .
C11 Fe1 C13 162.3(5) . .
C16 Fe1 C13 68.4(4) . .
C12 Fe1 C13 156.0(4) . .
C11 Fe1 C15 120.4(5) . .
C16 Fe1 C15 40.5(4) . .
C12 Fe1 C15 106.8(5) . .
C13 Fe1 C15 68.0(4) . .
C11 Fe1 C17 124.3(4) . .
C16 Fe1 C17 40.6(4) . .
C12 Fe1 C17 160.7(4) . .
C13 Fe1 C17 41.2(4) . .
C15 Fe1 C17 68.3(4) . .
C11 Fe1 C9 67.8(4) . .
C16 Fe1 C9 155.5(4) . .
C12 Fe1 C9 69.0(4) . .
C13 Fe1 C9 108.8(4) . .
C15 Fe1 C9 163.1(5) . .
C17 Fe1 C9 121.0(4) . .
C11 Fe1 C8 68.1(4) . .
C16 Fe1 C8 161.5(4) . .
C12 Fe1 C8 41.0(4) . .
C13 Fe1 C8 121.6(4) . .
C15 Fe1 C8 125.3(4) . .
C17 Fe1 C8 156.9(4) . .
C9 Fe1 C8 41.0(4) . .
C11 Fe1 C10 40.0(4) . .
C16 Fe1 C10 120.0(4) . .
C12 Fe1 C10 68.6(4) . .
C13 Fe1 C10 126.2(4) . .
C15 Fe1 C10 154.7(5) . .
C17 Fe1 C10 107.4(4) . .
C9 Fe1 C10 40.6(4) . .
C8 Fe1 C10 68.5(4) . .
C11 Fe1 C14 155.7(5) . .
C16 Fe1 C14 68.0(5) . .
C12 Fe1 C14 120.8(5) . .
C13 Fe1 C14 40.1(4) . .
C15 Fe1 C14 40.4(4) . .
C17 Fe1 C14 68.4(4) . .
C9 Fe1 C14 126.6(5) . .
C8 Fe1 C14 108.7(4) . .
C10 Fe1 C14 163.4(5) . .
C41 Fe2 C40 41.5(4) . .
C41 Fe2 C33 164.9(4) . .
C40 Fe2 C33 152.7(4) . .
C41 Fe2 C38 67.8(4) . .
C40 Fe2 C38 68.2(4) . .
C33 Fe2 C38 109.2(4) . .
C41 Fe2 C36 117.7(4) . .
C40 Fe2 C36 105.6(4) . .
C33 Fe2 C36 69.3(4) . .
C38 Fe2 C36 164.6(4) . .
C41 Fe2 C34 127.3(5) . .
C40 Fe2 C34 164.6(5) . .
C33 Fe2 C34 40.4(4) . .
C38 Fe2 C34 120.9(5) . .
C36 Fe2 C34 68.6(5) . .
C41 Fe2 C37 40.8(4) . .
C40 Fe2 C37 69.4(4) . .
C33 Fe2 C37 127.4(4) . .
C38 Fe2 C37 40.3(4) . .
C36 Fe2 C37 152.6(4) . .
C34 Fe2 C37 108.8(5) . .
C41 Fe2 C32 152.0(4) . .
C40 Fe2 C32 117.6(4) . .
C33 Fe2 C32 41.3(4) . .
C38 Fe2 C32 128.7(4) . .
C36 Fe2 C32 40.3(4) . .
C34 Fe2 C32 67.9(4) . .
C37 Fe2 C32 166.0(4) . .
C41 Fe2 C39 67.9(4) . .
C40 Fe2 C39 40.5(4) . .
C33 Fe2 C39 120.0(4) . .
C38 Fe2 C39 39.8(4) . .
C36 Fe2 C39 126.7(4) . .
C34 Fe2 C39 154.2(5) . .
C37 Fe2 C39 67.7(4) . .
C32 Fe2 C39 108.9(4) . .
C41 Fe2 C35 107.5(5) . .
C40 Fe2 C35 126.3(5) . .
C33 Fe2 C35 68.3(5) . .
C38 Fe2 C35 154.0(5) . .
C36 Fe2 C35 40.9(4) . .
C34 Fe2 C35 40.2(4) . .
C37 Fe2 C35 119.3(4) . .
C32 Fe2 C35 67.7(4) . .
C39 Fe2 C35 164.4(5) . .
Cu2 Cl1 Cu1 124.64(12) . 2
C1 N1 C5 118.7(9) . .
C1 N1 Cu1 125.2(8) . .
C5 N1 Cu1 116.1(7) . .
C5 N2 N3 115.6(9) . .
C6 N3 N2 115.8(9) . .
C6 N3 Cu1 135.0(7) . .
N2 N3 Cu1 107.8(6) . .
C18 N4 N5 116.7(9) . .
C18 N4 Cu2 132.7(7) . .
N5 N4 Cu2 107.5(6) . .
C20 N5 N4 115.2(9) . .
C20 N6 C24 118.3(10) . .
C20 N6 Cu2 116.1(8) . .
C24 N6 Cu2 125.6(9) . .
C29 N7 C25 117.5(10) . .
C29 N7 Cu1 115.6(7) . .
C25 N7 Cu1 126.2(8) . .
C29 N8 N9 117.0(8) . .
C30 N9 N8 116.9(8) . .
C30 N9 Cu1 133.7(7) . .
N8 N9 Cu1 105.6(6) . .
C42 N10 N11 116.7(9) . .
C42 N10 Cu2 135.8(7) . .
N11 N10 Cu2 104.6(6) . .
N10 N11 C44 119.8(9) . .
C44 N12 C48 116.7(10) . .
C44 N12 Cu2 116.8(7) . .
C48 N12 Cu2 125.7(8) . .
N1 C1 C2 123.9(11) . .
C1 C2 C3 116.9(12) . .
C4 C3 C2 121.3(11) . .
C3 C4 C5 117.3(11) . .
N1 C5 N2 116.9(10) . .
N1 C5 C4 121.9(11) . .
N2 C5 C4 121.2(11) . .
N3 C6 C8 118.6(9) . .
N3 C6 C7 123.6(9) . .
C8 C6 C7 117.7(10) . .
C12 C8 C9 107.5(9) . .
C12 C8 C6 127.4(10) . .
C9 C8 C6 125.1(9) . .
C12 C8 Fe1 68.8(6) . .
C9 C8 Fe1 69.2(5) . .
C6 C8 Fe1 124.7(7) . .
C10 C9 C8 108.0(9) . .
C10 C9 Fe1 70.1(6) . .
C8 C9 Fe1 69.8(5) . .
C11 C10 C9 107.3(9) . .
C11 C10 Fe1 68.9(6) . .
C9 C10 Fe1 69.3(6) . .
C10 C11 C12 110.4(10) . .
C10 C11 Fe1 71.2(6) . .
C12 C11 Fe1 70.0(6) . .
C11 C12 C8 106.8(10) . .
C11 C12 Fe1 69.3(6) . .
C8 C12 Fe1 70.2(6) . .
C14 C13 C17 108.4(10) . .
C14 C13 Fe1 70.7(6) . .
C17 C13 Fe1 69.7(5) . .
C13 C14 C15 108.0(11) . .
C13 C14 Fe1 69.2(6) . .
C15 C14 Fe1 69.2(7) . .
C16 C15 C14 108.2(11) . .
C16 C15 Fe1 69.4(6) . .
C14 C15 Fe1 70.4(7) . .
C15 C16 C17 108.7(10) . .
C15 C16 Fe1 70.1(6) . .
C17 C16 Fe1 70.2(6) . .
C16 C17 C13 106.7(9) . .
C16 C17 C18 126.6(10) . .
C13 C17 C18 126.7(9) . .
C16 C17 Fe1 69.2(5) . .
C13 C17 Fe1 69.1(6) . .
C18 C17 Fe1 124.9(7) . .
N4 C18 C17 117.1(9) . .
N4 C18 C19 123.7(10) . .
C17 C18 C19 119.2(10) . .
N6 C20 N5 116.7(10) . .
N6 C20 C21 121.9(12) . .
N5 C20 C21 121.4(12) . .
C22 C21 C20 118.3(13) . .
C21 C22 C23 121.1(14) . .
C22 C23 C24 118.2(14) . .
N6 C24 C23 122.1(13) . .
N7 C25 C26 123.4(11) . .
C27 C26 C25 116.4(12) . .
C28 C27 C26 121.9(12) . .
C27 C28 C29 117.7(12) . .
N7 C29 N8 116.4(9) . .
N7 C29 C28 123.0(11) . .
N8 C29 C28 120.4(11) . .
N9 C30 C32 116.0(9) . .
N9 C30 C31 123.4(10) . .
C32 C30 C31 120.6(9) . .
C36 C32 C33 108.7(9) . .
C36 C32 C30 126.3(9) . .
C33 C32 C30 125.0(10) . .
C36 C32 Fe2 69.6(6) . .
C33 C32 Fe2 68.7(6) . .
C30 C32 Fe2 126.7(7) . .
C34 C33 C32 106.9(10) . .
C34 C33 Fe2 70.3(6) . .
C32 C33 Fe2 70.0(6) . .
C33 C34 C35 109.0(11) . .
C33 C34 Fe2 69.4(6) . .
C35 C34 Fe2 70.2(7) . .
C34 C35 C36 108.3(11) . .
C34 C35 Fe2 69.5(7) . .
C36 C35 Fe2 69.1(6) . .
C32 C36 C35 107.0(10) . .
C32 C36 Fe2 70.1(6) . .
C35 C36 Fe2 70.0(6) . .
C38 C37 C41 106.7(10) . .
C38 C37 Fe2 69.8(6) . .
C41 C37 Fe2 68.7(6) . .
C39 C38 C37 109.2(10) . .
C39 C38 Fe2 70.4(6) . .
C37 C38 Fe2 69.9(6) . .
C38 C39 C40 109.0(10) . .
C38 C39 Fe2 69.8(6) . .
C40 C39 Fe2 68.7(6) . .
C39 C40 C41 106.2(9) . .
C39 C40 Fe2 70.8(6) . .
C41 C40 Fe2 69.1(6) . .
C37 C41 C40 108.8(9) . .
C37 C41 C42 125.5(10) . .
C40 C41 C42 125.6(9) . .
C37 C41 Fe2 70.6(6) . .
C40 C41 Fe2 69.4(6) . .
C42 C41 Fe2 125.4(7) . .
N10 C42 C41 117.4(10) . .
N10 C42 C43 123.0(10) . .
C41 C42 C43 119.5(10) . .
N12 C44 N11 116.2(10) . .
N12 C44 C45 122.2(11) . .
N11 C44 C45 121.7(11) . .
C46 C45 C44 119.2(12) . .
C45 C46 C47 120.5(12) . .
C46 C47 C48 117.3(12) . .
N12 C48 C47 124.0(11) . .
F15 B4 F16 109.2(9) . .
F15 B4 F14 109.6(9) . .
F16 B4 F14 108.3(9) . .
F15 B4 F13 109.1(9) . .
F16 B4 F13 111.2(9) . .
F14 B4 F13 109.5(9) . .
F17 B5 F19' 126.7(17) . .
F17 B5 F20 114.2(18) . .
F19' B5 F20 58.6(16) . .
F17 B5 F18' 115(2) . .
F19' B5 F18' 105(3) . .
F20 B5 F18' 127(3) . .
F17 B5 F18 106.9(14) . .
F19' B5 F18 125.1(18) . .
F20 B5 F18 112.1(17) . .
F18' B5 F18 32(2) . .
F17 B5 F19 100.8(14) . .
F19' B5 F19 55.6(17) . .
F20 B5 F19 114(2) . .
F18' B5 F19 76(2) . .
F18 B5 F19 107.9(15) . .
F17 B5 F20' 98.1(17) . .
F19' B5 F20' 98(2) . .
F20 B5 F20' 39.8(15) . .
F18' B5 F20' 112(3) . .
F18 B5 F20' 84.4(18) . .
F19 B5 F20' 153.1(17) . .
F24' B6 F21 125.6(15) . .
F24' B6 F23' 105.0(15) . .
F21 B6 F23' 108.4(14) . .
F24' B6 F23 33.6(14) . .
F21 B6 F23 102.1(19) . .
F23' B6 F23 139(2) . .
F24' B6 F22 109.8(16) . .
F21 B6 F22 123.4(14) . .
F23' B6 F22 62.5(14) . .
F23 B6 F22 121(2) . .
F24' B6 F22' 110.5(18) . .
F21 B6 F22' 97.1(14) . .
F23' B6 F22' 109.7(16) . .
F23 B6 F22' 93.3(18) . .
F22 B6 F22' 49.0(12) . .
F24' B6 F24 81.2(16) . .
F21 B6 F24 95.5(14) . .
F23' B6 F24 42.8(11) . .
F23 B6 F24 107.9(18) . .
F22 B6 F24 103.8(16) . .
F22' B6 F24 152.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 N24 1.930(9) .
Cu3 N18 1.929(9) .
Cu3 N22 2.090(9) .
Cu3 N16 2.192(9) .
Cu3 Cl2 2.423(3) 2_655
Cu4 N19 1.923(8) .
Cu4 N13 1.935(8) .
Cu4 N21 2.080(9) .
Cu4 N15 2.153(9) .
Cu4 Cl2 2.442(3) .
Fe3 C61 2.023(11) .
Fe3 C64 2.024(10) .
Fe3 C57 2.027(10) .
Fe3 C56 2.037(10) .
Fe3 C60 2.036(10) .
Fe3 C63 2.046(10) .
Fe3 C58 2.051(11) .
Fe3 C65 2.051(10) .
Fe3 C62 2.057(11) .
Fe3 C59 2.063(11) .
Fe4 C85 2.021(10) .
Fe4 C81 2.020(10) .
Fe4 C84 2.026(10) .
Fe4 C88 2.036(11) .
Fe4 C89 2.040(10) .
Fe4 C80 2.041(9) .
Fe4 C83 2.050(10) .
Fe4 C87 2.055(11) .
Fe4 C86 2.058(10) .
Fe4 C82 2.059(10) .
Cl2 Cu3 2.423(3) 2_645
N13 C53 1.324(13) .
N13 C49 1.344(13) .
N14 C53 1.357(13) .
N14 N15 1.401(11) .
N15 C54 1.309(12) .
N16 C66 1.287(12) .
N16 N17 1.414(10) .
N17 C68 1.371(12) .
N18 C68 1.338(13) .
N18 C72 1.354(12) .
N19 C77 1.313(12) .
N19 C73 1.367(12) .
N20 C77 1.357(12) .
N20 N21 1.396(10) .
N21 C78 1.286(12) .
N22 C90 1.305(12) .
N22 N23 1.392(10) .
N23 C92 1.366(13) .
N24 C92 1.329(13) .
N24 C96 1.343(12) .
C49 C50 1.380(15) .
C50 C51 1.377(16) .
C51 C52 1.368(16) .
C52 C53 1.433(15) .
C54 C56 1.448(14) .
C54 C55 1.496(14) .
C56 C57 1.419(13) .
C56 C60 1.442(14) .
C57 C58 1.406(13) .
C58 C59 1.396(15) .
C59 C60 1.404(14) .
C61 C65 1.407(14) .
C61 C62 1.410(14) .
C62 C63 1.418(15) .
C63 C64 1.393(14) .
C64 C65 1.443(13) .
C65 C66 1.444(14) .
C66 C67 1.526(13) .
C68 C69 1.423(15) .
C69 C70 1.376(16) .
C70 C71 1.396(16) .
C71 C72 1.367(14) .
C73 C74 1.377(14) .
C74 C75 1.377(17) .
C75 C76 1.380(16) .
C76 C77 1.424(14) .
C78 C80 1.493(13) .
C78 C79 1.506(13) .
C80 C84 1.417(13) .
C80 C81 1.417(13) .
C81 C82 1.397(13) .
C82 C83 1.423(14) .
C83 C84 1.398(13) .
C85 C86 1.402(13) .
C85 C89 1.414(13) .
C86 C87 1.388(14) .
C87 C88 1.418(14) .
C88 C89 1.409(13) .
C89 C90 1.448(13) .
C90 C91 1.505(13) .
C92 C93 1.409(14) .
C93 C94 1.347(16) .
C94 C95 1.378(17) .
C95 C96 1.352(15) .
B1 F1 1.359(9) .
B1 F3 1.360(9) .
B1 F2 1.369(9) .
B1 F4 1.369(9) .
B2 F8 1.364(10) .
B2 F8' 1.374(12) .
B2 F7 1.372(10) .
B2 F6 1.384(10) .
B2 F5 1.378(9) .
B2 F6' 1.37(2) .
B2 F7' 1.383(16) .
F6' F7' 2.27(4) .
B3 F12 1.357(10) .
B3 F9 1.361(10) .
B3 F11 1.362(10) .
B3 F12' 1.367(11) .
B3 F11' 1.370(11) .
B3 F10 1.376(10) .
B3 F10' 1.385(11) .
Cu1 N1 1.921(8) .
Cu1 N7 1.949(9) .
Cu1 N3 2.079(8) .
Cu1 N9 2.130(8) .
Cu1 Cl1 2.443(3) 2_545
Cu2 N6 1.936(9) .
Cu2 N12 1.940(8) .
Cu2 N4 2.099(8) .
Cu2 N10 2.196(9) .
Cu2 Cl1 2.404(3) .
Fe1 C11 2.022(10) .
Fe1 C16 2.026(10) .
Fe1 C12 2.031(10) .
Fe1 C13 2.033(10) .
Fe1 C15 2.036(12) .
Fe1 C17 2.040(9) .
Fe1 C9 2.041(10) .
Fe1 C8 2.050(9) .
Fe1 C10 2.052(10) .
Fe1 C14 2.052(11) .
Fe2 C41 2.019(10) .
Fe2 C40 2.024(10) .
Fe2 C33 2.033(10) .
Fe2 C38 2.043(10) .
Fe2 C36 2.043(10) .
Fe2 C34 2.045(11) .
Fe2 C37 2.043(10) .
Fe2 C32 2.050(10) .
Fe2 C39 2.052(10) .
Fe2 C35 2.054(11) .
Cl1 Cu1 2.443(3) 2
N1 C1 1.323(12) .
N1 C5 1.331(12) .
N2 C5 1.345(13) .
N2 N3 1.394(10) .
N3 C6 1.291(12) .
N4 C18 1.300(12) .
N4 N5 1.372(10) .
N5 C20 1.366(13) .
N6 C20 1.319(13) .
N6 C24 1.368(13) .
N7 C29 1.336(12) .
N7 C25 1.359(13) .
N8 C29 1.369(12) .
N8 N9 1.393(10) .
N9 C30 1.308(11) .
N10 C42 1.291(12) .
N10 N11 1.367(10) .
N11 C44 1.367(12) .
N12 C44 1.331(12) .
N12 C48 1.352(12) .
C1 C2 1.373(14) .
C2 C3 1.373(15) .
C3 C4 1.370(15) .
C4 C5 1.403(14) .
C6 C8 1.464(13) .
C6 C7 1.522(13) .
C8 C12 1.428(13) .
C8 C9 1.434(13) .
C9 C10 1.421(13) .
C10 C11 1.393(13) .
C11 C12 1.410(14) .
C13 C14 1.401(13) .
C13 C17 1.433(13) .
C14 C15 1.411(15) .
C15 C16 1.405(14) .
C16 C17 1.412(13) .
C17 C18 1.468(13) .
C18 C19 1.494(13) .
C20 C21 1.406(15) .
C21 C22 1.348(17) .
C22 C23 1.367(17) .
C23 C24 1.371(15) .
C25 C26 1.389(14) .
C26 C27 1.383(15) .
C27 C28 1.361(15) .
C28 C29 1.393(14) .
C30 C32 1.462(13) .
C30 C31 1.483(13) .
C32 C36 1.410(13) .
C32 C33 1.441(13) .
C33 C34 1.407(14) .
C34 C35 1.409(15) .
C35 C36 1.432(14) .
C37 C38 1.407(14) .
C37 C41 1.415(13) .
C38 C39 1.393(13) .
C39 C40 1.409(13) .
C40 C41 1.432(13) .
C41 C42 1.488(13) .
C42 C43 1.516(13) .
C44 C45 1.410(14) .
C45 C46 1.341(15) .
C46 C47 1.370(15) .
C47 C48 1.386(14) .
B4 F15 1.358(9) .
B4 F16 1.360(9) .
B4 F14 1.369(9) .
B4 F13 1.370(9) .
B5 F17 1.358(9) .
B5 F19' 1.362(10) .
B5 F20 1.366(10) .
B5 F18' 1.369(11) .
B5 F18 1.374(10) .
B5 F19 1.387(10) .
B5 F20' 1.395(11) .
B6 F24' 1.363(10) .
B6 F21 1.366(9) .
B6 F23' 1.367(10) .
B6 F23 1.367(10) .
B6 F22 1.368(10) .
B6 F22' 1.371(10) .
B6 F24 1.378(10) .
