#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:56:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332983
loop_
_publ_author_name
'Rodríguez-Diéguez, Antonio'
'Kivekäs, Raikko'
'Sillanpää, Reijo'
'Cano, Joan'
'Lloret, Francesc'
'McKee, Vickie'
'Stoeckli-Evans, Helen'
'Colacio, Enrique'
_publ_section_title
;
 Structural and Magnetic Diversity in Cyano-Bridged Bi- and Trimetallic
 Complexes Assembled from Cyanometalates and [M(rac-CTH)]n+Building Blocks
 (CTH =d,l-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10537
_journal_page_last               10551
_journal_paper_doi               10.1021/ic061187j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C76 H104 Fe2 N20 Ni2, 4(Cl O4), H2 O'
_chemical_formula_sum            'C76 H106 Cl4 Fe2 N20 Ni2 O17'
_chemical_formula_weight         1942.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.9634(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2075(3)
_cell_length_b                   12.4775(2)
_cell_length_c                   21.4744(4)
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.91
_cell_volume                     4576.69(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowsky & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowsky & Minor, 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15358
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0572P)²+8.3822P] where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                6234
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061187jsup1.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.68058(3) 0.02720(4) 0.91648(2) 0.02605(14) Uani 1 d . . .
Fe Fe 0.39065(3) -0.04925(4) 0.86035(2) 0.02775(15) Uani 1 d . . .
Cl1A Cl 0.9111(3) 0.0038(4) 0.7962(2) 0.0389(13) Uani 0.66(2) d PD A 1
O1A O 0.9483(4) -0.0493(5) 0.7491(3) 0.0444(19) Uiso 0.66(2) d PD A 1
O2A O 0.9687(4) 0.0536(6) 0.8395(3) 0.057(2) Uiso 0.66(2) d PD A 1
O3A O 0.8649(5) -0.0719(5) 0.8248(4) 0.057(2) Uiso 0.66(2) d PD A 1
O4A O 0.8584(4) 0.0849(7) 0.7694(3) 0.063(2) Uiso 0.66(2) d PD A 1
Cl1B Cl 0.9134(5) -0.0044(7) 0.8033(5) 0.048(3) Uani 0.34(2) d PD A 2
O1B O 0.9639(8) -0.0439(11) 0.7608(7) 0.067(5) Uiso 0.34(2) d PD A 2
O2B O 0.9528(11) 0.0760(11) 0.8415(6) 0.091(7) Uiso 0.34(2) d PD A 2
O3B O 0.8931(8) -0.0899(7) 0.8416(5) 0.040(4) Uiso 0.34(2) d PD A 2
O4B O 0.8455(7) 0.0408(17) 0.7689(6) 0.080(5) Uiso 0.34(2) d PD A 2
Cl2A Cl 0.2769(5) 0.5393(4) 0.9300(2) 0.0649(13) Uani 0.60(2) d PD B 1
O5A O 0.3469(5) 0.4854(7) 0.9561(4) 0.081(3) Uiso 0.60(2) d PD B 1
O6A O 0.2129(5) 0.4746(7) 0.9428(4) 0.078(3) Uiso 0.60(2) d PD B 1
O7A O 0.2770(5) 0.6430(5) 0.9565(3) 0.062(2) Uiso 0.60(2) d PD B 1
O8A O 0.2804(7) 0.5474(5) 0.8644(2) 0.066(2) Uiso 0.60(2) d PD B 1
Cl2B Cl 0.2520(9) 0.5522(7) 0.9330(3) 0.070(2) Uani 0.40(2) d PD B 2
O5B O 0.3229(9) 0.5055(12) 0.9616(6) 0.100(5) Uiso 0.40(2) d PD B 2
O6B O 0.1884(9) 0.4993(11) 0.9553(6) 0.098(5) Uiso 0.40(2) d PD B 2
O7B O 0.2496(12) 0.6603(9) 0.9540(6) 0.120(6) Uiso 0.40(2) d PD B 2
O8B O 0.2450(9) 0.5522(6) 0.8665(3) 0.046(3) Uiso 0.40(2) d PD B 2
N1 N 0.68747(19) 0.0336(2) 0.81777(14) 0.0292(7) Uani 1 d . . .
H1 H 0.7401 0.0354 0.8118 0.035 Uiso 1 calc R . .
N2 N 0.6698(2) -0.1456(2) 0.89875(15) 0.0304(7) Uani 1 d . . .
H2 H 0.6167 -0.1600 0.8978 0.037 Uiso 1 calc R . .
N3 N 0.8020(2) -0.0010(3) 0.94918(16) 0.0373(8) Uani 1 d . . .
H3 H 0.8275 -0.0145 0.9142 0.045 Uiso 1 calc R . .
N4 N 0.7172(2) 0.1954(3) 0.92189(16) 0.0372(8) Uani 1 d . . .
H4 H 0.7027 0.2204 0.9596 0.045 Uiso 1 calc R . .
N5 N 0.5586(2) 0.0304(3) 0.89432(15) 0.0300(7) Uani 1 d . . .
N6 N 0.3418(2) -0.0358(2) 0.99201(16) 0.0324(7) Uani 1 d . . .
N7 N 0.2803(2) -0.0952(3) 0.83705(15) 0.0338(8) Uani 1 d . . .
N8 N 0.3429(2) 0.0925(3) 0.84227(15) 0.0331(8) Uani 1 d . . .
N9 N 0.4324(2) -0.1950(3) 0.87160(17) 0.0359(8) Uani 1 d . . .
N10 N 0.4178(2) -0.0740(3) 0.77367(16) 0.0370(8) Uani 1 d . . .
C1 C 0.6545(3) -0.0684(3) 0.79263(19) 0.0331(9) Uani 1 d . . .
H1A H 0.6678 -0.0789 0.7495 0.040 Uiso 1 calc R . .
H1B H 0.5967 -0.0665 0.7908 0.040 Uiso 1 calc R . .
C2 C 0.6862(3) -0.1603(3) 0.83327(18) 0.0340(9) Uani 1 d . . .
H2A H 0.6621 -0.2280 0.8165 0.041 Uiso 1 calc R . .
H2B H 0.7435 -0.1657 0.8323 0.041 Uiso 1 calc R . .
C3 C 0.7098(3) -0.2267(3) 0.9434(2) 0.0369(10) Uani 1 d . . .
C4 C 0.7958(3) -0.1983(4) 0.9601(2) 0.0454(11) Uani 1 d . . .
H4A H 0.8203 -0.1997 0.9207 0.055 Uiso 1 calc R . .
H4B H 0.8202 -0.2567 0.9869 0.055 Uiso 1 calc R . .
C5 C 0.8186(3) -0.0926(4) 0.9931(2) 0.0417(11) Uani 1 d . . .
H5 H 0.7859 -0.0836 1.0281 0.050 Uiso 1 calc R . .
C6 C 0.8312(3) 0.1022(4) 0.9759(2) 0.0490(12) Uani 1 d . . .
H6A H 0.8891 0.1013 0.9829 0.059 Uiso 1 calc R . .
H6B H 0.8117 0.1138 1.0169 0.059 Uiso 1 calc R . .
C7 C 0.8035(3) 0.1922(4) 0.9314(2) 0.0485(12) Uani 1 d . . .
H7A H 0.8240 0.2614 0.9489 0.058 Uiso 1 calc R . .
H7B H 0.8237 0.1810 0.8907 0.058 Uiso 1 calc R . .
C8 C 0.6835(3) 0.2750(3) 0.8734(2) 0.0422(11) Uani 1 d . . .
C9 C 0.6897(3) 0.2316(3) 0.8071(2) 0.0411(11) Uani 1 d . . .
H9A H 0.6706 0.2886 0.7769 0.049 Uiso 1 calc R . .
H9B H 0.7460 0.2214 0.8034 0.049 Uiso 1 calc R . .
C10 C 0.6481(3) 0.1292(3) 0.78526(18) 0.0340(9) Uani 1 d . . .
H10 H 0.5935 0.1330 0.7965 0.041 Uiso 1 calc R . .
C11 C 0.6667(3) -0.2286(3) 1.0016(2) 0.0468(12) Uani 1 d . . .
H11A H 0.6655 -0.1562 1.0190 0.070 Uiso 1 calc R . .
H11B H 0.6940 -0.2768 1.0330 0.070 Uiso 1 calc R . .
H11C H 0.6131 -0.2542 0.9900 0.070 Uiso 1 calc R . .
C12 C 0.7049(3) -0.3401(3) 0.9152(2) 0.0492(12) Uani 1 d . . .
H12A H 0.6500 -0.3580 0.9015 0.074 Uiso 1 calc R . .
H12B H 0.7268 -0.3918 0.9469 0.074 Uiso 1 calc R . .
H12C H 0.7346 -0.3426 0.8791 0.074 Uiso 1 calc R . .
C13 C 0.9050(3) -0.0973(5) 1.0217(3) 0.0706(17) Uani 1 d . . .
H13A H 0.9385 -0.1022 0.9880 0.106 Uiso 1 calc R . .
H13B H 0.9133 -0.1604 1.0489 0.106 Uiso 1 calc R . .
H13C H 0.9182 -0.0324 1.0464 0.106 Uiso 1 calc R . .
C14 C 0.7264(4) 0.3823(4) 0.8795(2) 0.0627(15) Uani 1 d . . .
H14A H 0.7306 0.4068 0.9231 0.094 Uiso 1 calc R . .
H14B H 0.6972 0.4353 0.8522 0.094 Uiso 1 calc R . .
H14C H 0.7790 0.3737 0.8669 0.094 Uiso 1 calc R . .
C15 C 0.5993(3) 0.2930(4) 0.8844(2) 0.0532(13) Uani 1 d . . .
H15A H 0.5726 0.2238 0.8853 0.080 Uiso 1 calc R . .
H15B H 0.5729 0.3371 0.8504 0.080 Uiso 1 calc R . .
H15C H 0.5979 0.3298 0.9245 0.080 Uiso 1 calc R . .
C16 C 0.6434(3) 0.1205(4) 0.7136(2) 0.0479(12) Uani 1 d . . .
H16A H 0.6191 0.1854 0.6943 0.072 Uiso 1 calc R . .
H16B H 0.6119 0.0578 0.6992 0.072 Uiso 1 calc R . .
H16C H 0.6963 0.1127 0.7015 0.072 Uiso 1 calc R . .
C17 C 0.4943(2) 0.0043(3) 0.88358(17) 0.0283(8) Uani 1 d . . .
C18 C 0.3645(2) -0.0396(3) 0.94397(19) 0.0288(8) Uani 1 d . . .
C19 C 0.2524(3) -0.1948(4) 0.8395(2) 0.0409(10) Uani 1 d . . .
H19 H 0.2885 -0.2523 0.8473 0.049 Uiso 1 calc R . .
C20 C 0.1735(3) -0.2178(4) 0.8311(2) 0.0538(13) Uani 1 d . . .
H20 H 0.1559 -0.2897 0.8338 0.065 Uiso 1 calc R . .
C21 C 0.1209(3) -0.1366(5) 0.8190(3) 0.0660(15) Uani 1 d . . .
H21 H 0.0663 -0.1508 0.8130 0.079 Uiso 1 calc R . .
C22 C 0.1486(3) -0.0337(5) 0.8157(3) 0.0581(14) Uani 1 d . . .
H22 H 0.1129 0.0239 0.8064 0.070 Uiso 1 calc R . .
C23 C 0.2280(3) -0.0137(4) 0.8258(2) 0.0397(10) Uani 1 d . . .
C24 C 0.2642(3) 0.0927(4) 0.82806(19) 0.0392(10) Uani 1 d . . .
C25 C 0.2227(3) 0.1885(4) 0.8188(2) 0.0543(14) Uani 1 d . . .
H25 H 0.1674 0.1868 0.8087 0.065 Uiso 1 calc R . .
C26 C 0.2606(3) 0.2847(4) 0.8240(2) 0.0547(14) Uani 1 d . . .
H26 H 0.2325 0.3502 0.8186 0.066 Uiso 1 calc R . .
C27 C 0.3409(3) 0.2840(4) 0.8374(2) 0.0483(12) Uani 1 d . . .
H27 H 0.3693 0.3495 0.8406 0.058 Uiso 1 calc R . .
C28 C 0.3799(3) 0.1871(3) 0.84631(19) 0.0396(10) Uani 1 d . . .
H28 H 0.4353 0.1878 0.8557 0.048 Uiso 1 calc R . .
C29 C 0.4399(3) -0.2521(4) 0.9245(3) 0.0500(12) Uani 1 d . . .
H29 H 0.4247 -0.2204 0.9614 0.060 Uiso 1 calc R . .
C30 C 0.4690(3) -0.3562(4) 0.9279(3) 0.0670(16) Uani 1 d . . .
H30 H 0.4741 -0.3947 0.9663 0.080 Uiso 1 calc R . .
C31 C 0.4902(4) -0.4017(4) 0.8742(4) 0.077(2) Uani 1 d . . .
H31 H 0.5086 -0.4735 0.8748 0.093 Uiso 1 calc R . .
C32 C 0.4847(3) -0.3431(4) 0.8197(3) 0.0632(16) Uani 1 d . . .
H32 H 0.5002 -0.3736 0.7826 0.076 Uiso 1 calc R . .
C33 C 0.4565(3) -0.2399(3) 0.8193(2) 0.0439(11) Uani 1 d . . .
C34 C 0.4497(2) -0.1706(4) 0.7645(2) 0.0407(11) Uani 1 d . . .
C35 C 0.4758(3) -0.1965(5) 0.7070(3) 0.0571(14) Uani 1 d . . .
H35 H 0.4993 -0.2642 0.7013 0.069 Uiso 1 calc R . .
C36 C 0.4671(3) -0.1230(6) 0.6590(3) 0.0674(17) Uani 1 d . . .
H36 H 0.4847 -0.1393 0.6198 0.081 Uiso 1 calc R . .
C37 C 0.4330(3) -0.0263(6) 0.6681(2) 0.0657(16) Uani 1 d . . .
H37 H 0.4253 0.0247 0.6351 0.079 Uiso 1 calc R . .
C38 C 0.4099(3) -0.0041(4) 0.7259(2) 0.0513(12) Uani 1 d . . .
H38 H 0.3872 0.0639 0.7322 0.062 Uiso 1 calc R . .
O9 O 0.058(3) 0.560(4) 1.002(2) 0.49(3) Uiso 0.50 d P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N6 Ni N5 85.25(13) 3_657 .
N6 Ni N1 170.82(13) 3_657 .
N5 Ni N1 87.05(12) . .
N6 Ni N3 89.06(14) 3_657 .
N5 Ni N3 169.67(13) . .
N1 Ni N3 99.28(13) . .
N6 Ni N4 89.18(13) 3_657 .
N5 Ni N4 105.52(13) . .
N1 Ni N4 88.07(12) . .
N3 Ni N4 82.97(14) . .
N6 Ni N2 101.30(12) 3_657 .
N5 Ni N2 85.32(13) . .
N1 Ni N2 83.02(12) . .
N3 Ni N2 87.35(13) . .
N4 Ni N2 165.63(13) . .
C18 Fe C17 92.97(16) . .
C18 Fe N9 93.86(15) . .
C17 Fe N9 88.61(15) . .
C18 Fe N8 89.34(14) . .
C17 Fe N8 95.24(15) . .
N9 Fe N8 174.87(14) . .
C18 Fe N7 85.85(15) . .
C17 Fe N7 176.21(15) . .
N9 Fe N7 95.07(14) . .
N8 Fe N7 81.15(14) . .
C18 Fe N10 174.72(16) . .
C17 Fe N10 88.92(15) . .
N9 Fe N10 81.25(15) . .
N8 Fe N10 95.40(14) . .
N7 Fe N10 92.58(14) . .
O2A Cl1A O3A 113.1(4) . .
O2A Cl1A O1A 109.3(4) . .
O3A Cl1A O1A 108.7(4) . .
O2A Cl1A O4A 108.2(4) . .
O3A Cl1A O4A 106.5(4) . .
O1A Cl1A O4A 111.1(4) . .
O2B Cl1B O3B 109.4(6) . .
O2B Cl1B O1B 109.3(7) . .
O3B Cl1B O1B 108.9(6) . .
O2B Cl1B O4B 109.0(7) . .
O3B Cl1B O4B 110.8(6) . .
O1B Cl1B O4B 109.3(6) . .
O7A Cl2A O6A 114.0(5) . .
O7A Cl2A O8A 109.5(4) . .
O6A Cl2A O8A 111.1(5) . .
O7A Cl2A O5A 108.2(5) . .
O6A Cl2A O5A 107.0(4) . .
O8A Cl2A O5A 106.7(5) . .
O6B Cl2B O8B 111.6(6) . .
O6B Cl2B O5B 108.8(6) . .
O8B Cl2B O5B 113.4(6) . .
O6B Cl2B O7B 106.4(6) . .
O8B Cl2B O7B 108.4(6) . .
O5B Cl2B O7B 107.9(6) . .
C1 N1 C10 112.7(3) . .
C1 N1 Ni 105.4(2) . .
C10 N1 Ni 114.5(2) . .
C1 N1 H1 108.0 . .
C10 N1 H1 108.0 . .
Ni N1 H1 108.0 . .
C2 N2 C3 113.5(3) . .
C2 N2 Ni 105.4(2) . .
C3 N2 Ni 121.9(2) . .
C2 N2 H2 104.8 . .
C3 N2 H2 104.8 . .
Ni N2 H2 104.8 . .
C6 N3 C5 113.2(3) . .
C6 N3 Ni 104.8(3) . .
C5 N3 Ni 115.9(3) . .
C6 N3 H3 107.5 . .
C5 N3 H3 107.5 . .
Ni N3 H3 107.5 . .
C7 N4 C8 114.3(3) . .
C7 N4 Ni 105.1(2) . .
C8 N4 Ni 120.8(3) . .
C7 N4 H4 105.1 . .
C8 N4 H4 105.1 . .
Ni N4 H4 105.1 . .
C17 N5 Ni 162.4(3) . .
C18 N6 Ni 171.0(3) . 3_657
C19 N7 C23 118.0(4) . .
C19 N7 Fe 126.5(3) . .
C23 N7 Fe 114.9(3) . .
C28 N8 C24 118.0(4) . .
C28 N8 Fe 126.5(3) . .
C24 N8 Fe 115.4(3) . .
C29 N9 C33 118.3(4) . .
C29 N9 Fe 126.7(3) . .
C33 N9 Fe 115.0(3) . .
C38 N10 C34 118.4(4) . .
C38 N10 Fe 126.8(3) . .
C34 N10 Fe 114.8(3) . .
N1 C1 C2 110.5(3) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 111.1(3) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 110.5(3) . .
N2 C3 C11 107.6(3) . .
C4 C3 C11 111.5(4) . .
N2 C3 C12 111.6(4) . .
C4 C3 C12 108.2(4) . .
C11 C3 C12 107.4(4) . .
C3 C4 C5 119.9(4) . .
C3 C4 H4A 107.4 . .
C5 C4 H4A 107.4 . .
C3 C4 H4B 107.4 . .
C5 C4 H4B 107.4 . .
H4A C4 H4B 106.9 . .
N3 C5 C4 110.6(3) . .
N3 C5 C13 112.7(4) . .
C4 C5 C13 109.5(4) . .
N3 C5 H5 108.0 . .
C4 C5 H5 108.0 . .
C13 C5 H5 108.0 . .
N3 C6 C7 109.6(4) . .
N3 C6 H6A 109.7 . .
C7 C6 H6A 109.7 . .
N3 C6 H6B 109.7 . .
C7 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N4 C7 C6 110.1(4) . .
N4 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N4 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N4 C8 C15 106.7(4) . .
N4 C8 C14 112.2(4) . .
C15 C8 C14 108.6(4) . .
N4 C8 C9 110.1(3) . .
C15 C8 C9 111.8(4) . .
C14 C8 C9 107.5(4) . .
C10 C9 C8 120.1(4) . .
C10 C9 H9A 107.3 . .
C8 C9 H9A 107.3 . .
C10 C9 H9B 107.3 . .
C8 C9 H9B 107.3 . .
H9A C9 H9B 106.9 . .
N1 C10 C9 111.0(3) . .
N1 C10 C16 112.1(3) . .
C9 C10 C16 109.7(3) . .
N1 C10 H10 108.0 . .
C9 C10 H10 108.0 . .
C16 C10 H10 108.0 . .
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3 C12 H12A 109.5 . .
C3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 H13A 109.5 . .
C5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C15 H15A 109.5 . .
C8 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C8 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N5 C17 Fe 174.5(3) . .
N6 C18 Fe 173.8(4) . .
N7 C19 C20 122.8(4) . .
N7 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C21 C20 C19 119.4(5) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 118.6(5) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C21 C22 C23 120.2(5) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N7 C23 C22 121.0(4) . .
N7 C23 C24 113.7(4) . .
C22 C23 C24 125.3(4) . .
N8 C24 C25 121.0(5) . .
N8 C24 C23 114.6(4) . .
C25 C24 C23 124.3(4) . .
C26 C25 C24 120.7(5) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 118.0(4) . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
C26 C27 C28 119.4(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N8 C28 C27 122.8(4) . .
N8 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
N9 C29 C30 122.7(5) . .
N9 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C31 C30 C29 118.2(6) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C30 C31 C32 119.8(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C33 119.4(5) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
N9 C33 C32 121.5(5) . .
N9 C33 C34 114.8(4) . .
C32 C33 C34 123.8(5) . .
N10 C34 C35 120.9(5) . .
N10 C34 C33 114.1(4) . .
C35 C34 C33 124.9(4) . .
C36 C35 C34 119.3(5) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C37 C36 C35 119.4(5) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 118.9(5) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
N10 C38 C37 123.0(5) . .
N10 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N6 2.051(3) 3_657
Ni N5 2.096(3) .
Ni N1 2.139(3) .
Ni N3 2.151(3) .
Ni N4 2.191(3) .
Ni N2 2.193(3) .
Fe C18 1.907(4) .
Fe C17 1.913(4) .
Fe N9 1.960(3) .
Fe N8 1.970(3) .
Fe N7 1.988(3) .
Fe N10 1.997(3) .
Cl1A O2A 1.418(4) .
Cl1A O3A 1.420(4) .
Cl1A O1A 1.425(4) .
Cl1A O4A 1.431(4) .
Cl1B O2B 1.415(5) .
Cl1B O3B 1.416(5) .
Cl1B O1B 1.422(5) .
Cl1B O4B 1.422(5) .
Cl2A O7A 1.413(4) .
Cl2A O6A 1.418(4) .
Cl2A O8A 1.423(4) .
Cl2A O5A 1.432(4) .
Cl2B O6B 1.410(5) .
Cl2B O8B 1.419(5) .
Cl2B O5B 1.423(5) .
Cl2B O7B 1.425(5) .
N1 C1 1.470(5) .
N1 C10 1.501(5) .
N1 H1 0.9300 .
N2 C2 1.479(5) .
N2 C3 1.502(5) .
N2 H2 0.9300 .
N3 C6 1.474(6) .
N3 C5 1.486(5) .
N3 H3 0.9300 .
N4 C7 1.474(6) .
N4 C8 1.503(5) .
N4 H4 0.9300 .
N5 C17 1.150(5) .
N6 C18 1.147(5) .
N6 Ni 2.051(3) 3_657
N7 C19 1.336(5) .
N7 C23 1.360(5) .
N8 C28 1.339(6) .
N8 C24 1.352(5) .
N9 C29 1.334(6) .
N9 C33 1.364(5) .
N10 C38 1.342(6) .
N10 C34 1.349(5) .
C1 C2 1.503(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.522(6) .
C3 C11 1.527(6) .
C3 C12 1.538(6) .
C4 C5 1.526(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C13 1.539(7) .
C5 H5 1.0000 .
C6 C7 1.514(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C15 1.513(7) .
C8 C14 1.527(6) .
C8 C9 1.540(6) .
C9 C10 1.510(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C16 1.535(6) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C19 C20 1.379(7) .
C19 H19 0.9500 .
C20 C21 1.362(7) .
C20 H20 0.9500 .
C21 C22 1.375(8) .
C21 H21 0.9500 .
C22 C23 1.379(6) .
C22 H22 0.9500 .
C23 C24 1.465(6) .
C24 C25 1.394(6) .
C25 C26 1.365(8) .
C25 H25 0.9500 .
C26 C27 1.376(7) .
C26 H26 0.9500 .
C27 C28 1.385(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.390(6) .
C29 H29 0.9500 .
C30 C31 1.372(8) .
C30 H30 0.9500 .
C31 C32 1.374(9) .
C31 H31 0.9500 .
C32 C33 1.375(6) .
C32 H32 0.9500 .
C33 C34 1.453(7) .
C34 C35 1.402(6) .
C35 C36 1.376(8) .
C35 H35 0.9500 .
C36 C37 1.366(8) .
C36 H36 0.9500 .
C37 C38 1.376(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
