#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033566.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_7033566
loop_
_publ_author_name
'Zhuang, Peng-Fei'
'Zhang, Yan-Juan'
'Zheng, Hui'
'Jiao, Cheng-Qi'
'Zhao, Liang'
'Wang, Jun-Li'
'He, Cheng'
'Duan, Chun-Ying'
'Liu, Tao'
_publ_section_title
;
 Single-molecule magnet behavior in three cyano-bridged heterometallic
 Fe(III)-Ni(II) clusters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3393
_journal_page_last               3398
_journal_paper_doi               10.1039/c4dt03365e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C72 H54 B2 Cl2 Fe2 N26 Ni2 O10'
_chemical_formula_weight         1765.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-07 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                118.140(4)
_cell_angle_beta                 114.968(4)
_cell_angle_gamma                91.022(4)
_cell_formula_units_Z            1
_cell_length_a                   13.4477(8)
_cell_length_b                   13.8536(8)
_cell_length_c                   13.9678(11)
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.77
_cell_volume                     2002.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                4811
_reflns_number_total             7033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03365e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033564--7033566.cif.
;
_cod_original_cell_volume        2002.1(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7033566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.08620(5) 0.76049(4) 0.79614(5) 0.04035(19) Uani 1 1 d . . .
Ni1 Ni 0.81785(4) 0.61915(4) 0.34189(5) 0.04135(19) Uani 1 1 d . . .
B1 B 1.2641(5) 0.9918(4) 0.9987(5) 0.0575(14) Uani 1 1 d . . .
C1 C 1.2087(4) 0.7607(4) 1.0375(4) 0.0555(12) Uani 1 1 d . . .
H1 H 1.1704 0.6871 1.0060 0.067 Uiso 1 1 calc R . .
C2 C 1.2903(4) 0.8341(5) 1.1590(5) 0.0696(15) Uani 1 1 d . . .
H2 H 1.3170 0.8217 1.2244 0.084 Uiso 1 1 calc R . .
C3 C 1.3236(4) 0.9303(5) 1.1618(5) 0.0693(14) Uani 1 1 d . . .
H3 H 1.3791 0.9963 1.2319 0.083 Uiso 1 1 calc R . .
C4 C 0.9588(4) 0.9431(4) 0.8315(4) 0.0522(11) Uani 1 1 d . . .
H4 H 0.8856 0.8947 0.7739 0.063 Uiso 1 1 calc R . .
C5 C 0.9854(5) 1.0607(4) 0.9048(5) 0.0659(15) Uani 1 1 d . . .
H5 H 0.9348 1.1056 0.9055 0.079 Uiso 1 1 calc R . .
C6 C 1.1017(5) 1.0969(4) 0.9759(5) 0.0630(14) Uani 1 1 d . . .
H6 H 1.1446 1.1721 1.0352 0.076 Uiso 1 1 calc R . .
C7 C 1.2608(4) 0.7829(4) 0.7160(5) 0.0580(12) Uani 1 1 d . . .
H7 H 1.2299 0.7119 0.6426 0.070 Uiso 1 1 calc R . .
C8 C 1.3569(4) 0.8619(5) 0.7595(6) 0.0717(15) Uani 1 1 d . . .
H8 H 1.4024 0.8550 0.7228 0.086 Uiso 1 1 calc R . .
C9 C 1.3710(4) 0.9524(5) 0.8678(5) 0.0669(14) Uani 1 1 d . . .
H9 H 1.4288 1.0200 0.9188 0.080 Uiso 1 1 calc R . .
C10 C 0.9572(5) 0.6946(4) 0.7940(4) 0.0564(12) Uani 1 1 d . . .
C11 C 1.1096(4) 0.6119(4) 0.7345(4) 0.0479(11) Uani 1 1 d . . .
C12 C 0.9867(4) 0.7173(3) 0.6282(4) 0.0430(10) Uani 1 1 d . . .
C13 C 0.6842(5) 0.5421(5) 0.4393(6) 0.0742(16) Uani 1 1 d . . .
H13 H 0.7402 0.5974 0.5193 0.089 Uiso 1 1 calc R . .
C14 C 0.5997(7) 0.4682(7) 0.4250(9) 0.104(2) Uani 1 1 d . . .
H14 H 0.6003 0.4735 0.4941 0.125 Uiso 1 1 calc R . .
C15 C 0.5167(6) 0.3887(7) 0.3082(10) 0.111(3) Uani 1 1 d . . .
H15 H 0.4594 0.3394 0.2972 0.133 Uiso 1 1 calc R . .
C16 C 0.5168(5) 0.3802(5) 0.2038(8) 0.088(2) Uani 1 1 d . . .
C17 C 0.6053(4) 0.4555(4) 0.2257(6) 0.0639(14) Uani 1 1 d . . .
C18 C 0.6115(4) 0.4495(4) 0.1237(5) 0.0558(13) Uani 1 1 d . . .
C19 C 0.5315(5) 0.3649(4) 0.0007(6) 0.0800(19) Uani 1 1 d . . .
C20 C 0.4442(7) 0.2894(6) -0.0194(9) 0.122(3) Uani 1 1 d . . .
H20 H 0.3915 0.2329 -0.1005 0.146 Uiso 1 1 calc R . .
C21 C 0.4344(6) 0.2963(6) 0.0752(10) 0.124(4) Uani 1 1 d . . .
H21 H 0.3735 0.2463 0.0581 0.149 Uiso 1 1 calc R . .
C22 C 0.5443(6) 0.3624(6) -0.0942(6) 0.102(3) Uani 1 1 d . . .
H22 H 0.4934 0.3073 -0.1767 0.123 Uiso 1 1 calc R . .
C23 C 0.6298(6) 0.4392(6) -0.0677(6) 0.095(2) Uani 1 1 d . . .
H23 H 0.6383 0.4382 -0.1308 0.114 Uiso 1 1 calc R . .
C24 C 0.7058(5) 0.5208(5) 0.0577(5) 0.0710(15) Uani 1 1 d . . .
H24 H 0.7651 0.5736 0.0762 0.085 Uiso 1 1 calc R . .
C25 C 0.6876(4) 0.8031(4) 0.4077(5) 0.0586(13) Uani 1 1 d . . .
H25 H 0.6478 0.7569 0.4185 0.070 Uiso 1 1 calc R . .
C26 C 0.6632(4) 0.9065(4) 0.4274(5) 0.0671(15) Uani 1 1 d . . .
H26 H 0.6094 0.9291 0.4527 0.081 Uiso 1 1 calc R . .
C27 C 0.7187(5) 0.9736(4) 0.4093(5) 0.0696(15) Uani 1 1 d . . .
H27 H 0.7009 1.0410 0.4188 0.084 Uiso 1 1 calc R . .
C28 C 0.8032(4) 0.9410(4) 0.3763(4) 0.0563(12) Uani 1 1 d . . .
C29 C 0.8225(3) 0.8366(3) 0.3590(4) 0.0449(10) Uani 1 1 d . . .
C30 C 0.9111(4) 0.8016(3) 0.3315(4) 0.0468(10) Uani 1 1 d . . .
C31 C 0.9770(4) 0.8715(4) 0.3201(5) 0.0602(13) Uani 1 1 d . . .
C32 C 0.9535(5) 0.9766(4) 0.3362(5) 0.0703(15) Uani 1 1 d . . .
H32 H 0.9968 1.0232 0.3289 0.084 Uiso 1 1 calc R . .
C33 C 0.8698(5) 1.0091(4) 0.3617(5) 0.0720(15) Uani 1 1 d . . .
H33 H 0.8549 1.0771 0.3700 0.086 Uiso 1 1 calc R . .
C34 C 1.0663(5) 0.8352(5) 0.2984(5) 0.0769(16) Uani 1 1 d . . .
H34 H 1.1118 0.8785 0.2899 0.092 Uiso 1 1 calc R . .
C35 C 1.0858(5) 0.7358(6) 0.2899(6) 0.0831(18) Uani 1 1 d . . .
H35 H 1.1455 0.7116 0.2769 0.100 Uiso 1 1 calc R . .
C36 C 1.0154(4) 0.6703(5) 0.3008(5) 0.0673(14) Uani 1 1 d . . .
H36 H 1.0288 0.6023 0.2938 0.081 Uiso 1 1 calc R . .
Cl1 Cl 0.43804(15) 0.75964(14) 0.47271(16) 0.0806(4) Uani 1 1 d . . .
N1 N 1.1912(3) 0.8080(3) 0.9703(3) 0.0475(9) Uani 1 1 d . . .
N2 N 1.2644(3) 0.9150(3) 1.0491(3) 0.0553(10) Uani 1 1 d . . .
N3 N 1.0557(3) 0.9100(3) 0.8570(3) 0.0428(8) Uani 1 1 d . . .
N4 N 1.1439(3) 1.0056(3) 0.9460(3) 0.0511(9) Uani 1 1 d . . .
N5 N 1.2179(3) 0.8222(3) 0.7938(3) 0.0472(9) Uani 1 1 d . . .
N6 N 1.2877(3) 0.9283(3) 0.8890(4) 0.0548(10) Uani 1 1 d . . .
N7 N 0.8798(4) 0.6543(4) 0.7890(5) 0.0902(16) Uani 1 1 d . . .
N8 N 1.1221(3) 0.5223(3) 0.6976(3) 0.0517(9) Uani 1 1 d . . .
N9 N 0.9264(3) 0.6919(3) 0.5277(3) 0.0498(9) Uani 1 1 d . . .
N10 N 0.6878(3) 0.5366(3) 0.3440(4) 0.0565(10) Uani 1 1 d . . .
N11 N 0.6971(3) 0.5262(3) 0.1505(3) 0.0512(9) Uani 1 1 d . . .
N12 N 0.7657(3) 0.7684(3) 0.3741(3) 0.0433(8) Uani 1 1 d . . .
N13 N 0.9298(3) 0.7025(3) 0.3208(3) 0.0478(9) Uani 1 1 d . . .
O1 O 0.3425(5) 0.7194(6) 0.4759(6) 0.157(2) Uani 1 1 d . A .
O2 O 0.413(2) 0.832(3) 0.431(3) 0.208(12) Uani 0.55(3) 1 d P A 1
O3 O 0.5348(17) 0.7939(15) 0.5795(12) 0.193(11) Uani 0.55(3) 1 d P A 1
O4 O 0.4494(18) 0.670(2) 0.381(2) 0.189(12) Uani 0.55(3) 1 d P A 1
O2' O 0.417(3) 0.718(2) 0.3559(18) 0.168(11) Uani 0.45(3) 1 d P A 2
O3' O 0.4621(13) 0.8759(10) 0.537(2) 0.139(10) Uani 0.45(3) 1 d P A 2
O4' O 0.524(2) 0.721(4) 0.518(5) 0.230(19) Uani 0.45(3) 1 d P A 2
O5 O 0.7753(12) 0.5075(10) 0.8205(12) 0.190(7) Uani 0.50 1 d PD . .
H5B H 0.7565 0.4378 0.7639 0.228 Uiso 0.50 1 d PRD . .
H5C H 0.8077 0.5145 0.8914 0.228 Uiso 0.50 1 d PRD . .
O6 O 0.936(2) 0.4981(18) -0.007(2) 0.38(2) Uani 0.50 1 d PD . .
H6A H 0.9099 0.5478 -0.0214 0.455 Uiso 0.50 1 d PRD . .
H6B H 0.9364 0.4725 0.0381 0.455 Uiso 0.50 1 d PRD . .
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'
B B 0.0013 0.0007 '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
C12 Fe1 C11 88.60(17) . .
C12 Fe1 C10 87.7(2) . .
C11 Fe1 C10 85.73(19) . .
C12 Fe1 N3 90.52(15) . .
C11 Fe1 N3 177.65(17) . .
C10 Fe1 N3 92.06(17) . .
C12 Fe1 N1 178.75(17) . .
C11 Fe1 N1 92.09(16) . .
C10 Fe1 N1 93.36(18) . .
N3 Fe1 N1 88.83(14) . .
C12 Fe1 N5 91.46(16) . .
C11 Fe1 N5 92.32(17) . .
C10 Fe1 N5 177.90(16) . .
N3 Fe1 N5 89.88(14) . .
N1 Fe1 N5 87.47(15) . .
N9 Ni1 N8 91.02(14) . 2_766
N9 Ni1 N13 92.72(15) . .
N8 Ni1 N13 94.96(15) 2_766 .
N9 Ni1 N10 93.80(16) . .
N8 Ni1 N10 88.94(15) 2_766 .
N13 Ni1 N10 172.34(15) . .
N9 Ni1 N12 90.91(13) . .
N8 Ni1 N12 173.81(15) 2_766 .
N13 Ni1 N12 79.07(14) . .
N10 Ni1 N12 96.80(14) . .
N9 Ni1 N11 172.49(15) . .
N8 Ni1 N11 84.99(14) 2_766 .
N13 Ni1 N11 93.96(15) . .
N10 Ni1 N11 79.79(16) . .
N12 Ni1 N11 93.71(13) . .
N2 B1 N4 107.7(4) . .
N2 B1 N6 107.4(4) . .
N4 B1 N6 107.2(4) . .
N1 C1 C2 111.4(4) . .
N1 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
C1 C2 C3 103.9(4) . .
C1 C2 H2 128.0 . .
C3 C2 H2 128.0 . .
N2 C3 C2 109.9(5) . .
N2 C3 H3 125.1 . .
C2 C3 H3 125.1 . .
N3 C4 C5 109.4(5) . .
N3 C4 H4 125.3 . .
C5 C4 H4 125.3 . .
C6 C5 C4 105.7(4) . .
C6 C5 H5 127.2 . .
C4 C5 H5 127.2 . .
N4 C6 C5 108.8(4) . .
N4 C6 H6 125.6 . .
C5 C6 H6 125.6 . .
N5 C7 C8 110.7(5) . .
N5 C7 H7 124.6 . .
C8 C7 H7 124.6 . .
C9 C8 C7 105.1(5) . .
C9 C8 H8 127.4 . .
C7 C8 H8 127.4 . .
N6 C9 C8 109.0(5) . .
N6 C9 H9 125.5 . .
C8 C9 H9 125.5 . .
N7 C10 Fe1 177.9(5) . .
N8 C11 Fe1 178.9(4) . .
N9 C12 Fe1 179.5(4) . .
N10 C13 C14 122.7(6) . .
N10 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 118.7(7) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C16 120.5(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 117.4(7) . .
C17 C16 C21 117.6(8) . .
C15 C16 C21 125.0(7) . .
N10 C17 C16 121.7(6) . .
N10 C17 C18 118.3(4) . .
C16 C17 C18 120.0(6) . .
N11 C18 C19 122.2(6) . .
N11 C18 C17 117.4(4) . .
C19 C18 C17 120.4(5) . .
C22 C19 C20 124.0(7) . .
C22 C19 C18 117.3(6) . .
C20 C19 C18 118.7(7) . .
C21 C20 C19 121.8(8) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C16 121.4(7) . .
C20 C21 H21 119.3 . .
C16 C21 H21 119.3 . .
C23 C22 C19 120.6(6) . .
C23 C22 H22 119.7 . .
C19 C22 H22 119.7 . .
C22 C23 C24 118.3(7) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
N11 C24 C23 123.2(6) . .
N11 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
N12 C25 C26 122.4(5) . .
N12 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C27 C26 C25 119.4(5) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 119.8(5) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 117.0(5) . .
C29 C28 C33 119.5(5) . .
C27 C28 C33 123.5(5) . .
N12 C29 C28 123.4(4) . .
N12 C29 C30 116.9(4) . .
C28 C29 C30 119.5(4) . .
N13 C30 C31 122.7(4) . .
N13 C30 C29 117.5(4) . .
C31 C30 C29 119.8(4) . .
C34 C31 C30 117.3(5) . .
C34 C31 C32 123.6(5) . .
C30 C31 C32 119.1(5) . .
C33 C32 C31 121.0(5) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C28 121.1(5) . .
C32 C33 H33 119.4 . .
C28 C33 H33 119.4 . .
C35 C34 C31 119.6(5) . .
C35 C34 H34 120.2 . .
C31 C34 H34 120.2 . .
C34 C35 C36 119.7(5) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
N13 C36 C35 122.0(5) . .
N13 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
O4 Cl1 O4' 67.5(17) . .
O4 Cl1 O3' 142.2(14) . .
O4' Cl1 O3' 113.7(19) . .
O4 Cl1 O3 105.9(12) . .
O4' Cl1 O3 40.5(19) . .
O3' Cl1 O3 75.8(10) . .
O4 Cl1 O2 103.7(14) . .
O4' Cl1 O2 140.2(13) . .
O3' Cl1 O2 49.4(9) . .
O3 Cl1 O2 119.0(14) . .
O4 Cl1 O1 107.8(12) . .
O4' Cl1 O1 110.9(11) . .
O3' Cl1 O1 106.4(9) . .
O3 Cl1 O1 110.9(10) . .
O2 Cl1 O1 108.8(8) . .
O4 Cl1 O2' 39.8(12) . .
O4' Cl1 O2' 102.9(17) . .
O3' Cl1 O2' 111.2(14) . .
O3 Cl1 O2' 132.1(16) . .
O2 Cl1 O2' 64.8(12) . .
O1 Cl1 O2' 111.9(13) . .
C1 N1 N2 106.5(4) . .
C1 N1 Fe1 135.0(3) . .
N2 N1 Fe1 118.4(3) . .
C3 N2 N1 108.2(4) . .
C3 N2 B1 132.7(4) . .
N1 N2 B1 119.0(4) . .
C4 N3 N4 107.3(3) . .
C4 N3 Fe1 133.0(3) . .
N4 N3 Fe1 119.7(3) . .
C6 N4 N3 108.9(4) . .
C6 N4 B1 132.8(4) . .
N3 N4 B1 118.2(3) . .
C7 N5 N6 106.2(4) . .
C7 N5 Fe1 134.4(3) . .
N6 N5 Fe1 119.4(3) . .
C9 N6 N5 109.0(4) . .
C9 N6 B1 133.0(4) . .
N5 N6 B1 117.9(4) . .
C11 N8 Ni1 167.2(4) . 2_766
C12 N9 Ni1 170.3(3) . .
C13 N10 C17 119.0(5) . .
C13 N10 Ni1 129.1(4) . .
C17 N10 Ni1 111.2(4) . .
C24 N11 C18 118.4(4) . .
C24 N11 Ni1 128.6(4) . .
C18 N11 Ni1 111.9(3) . .
C25 N12 C29 117.9(4) . .
C25 N12 Ni1 129.1(3) . .
C29 N12 Ni1 113.0(3) . .
C36 N13 C30 118.7(4) . .
C36 N13 Ni1 127.8(3) . .
C30 N13 Ni1 113.4(3) . .
H5B O5 H5C 109.5 . .
O6 O6 H6A 111.3 2_765 .
O6 O6 H6B 103.5 2_765 .
H6A O6 H6B 136.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C12 1.910(5) .
Fe1 C11 1.913(4) .
Fe1 C10 1.928(6) .
Fe1 N3 1.961(3) .
Fe1 N1 1.975(4) .
Fe1 N5 1.972(4) .
Ni1 N9 2.041(4) .
Ni1 N8 2.051(3) 2_766
Ni1 N13 2.079(4) .
Ni1 N10 2.091(4) .
Ni1 N12 2.100(3) .
Ni1 N11 2.110(4) .
B1 N2 1.527(7) .
B1 N4 1.527(7) .
B1 N6 1.539(7) .
C1 N1 1.328(6) .
C1 C2 1.371(7) .
C1 H1 0.9300 .
C2 C3 1.376(7) .
C2 H2 0.9300 .
C3 N2 1.334(6) .
C3 H3 0.9300 .
C4 N3 1.348(5) .
C4 C5 1.389(6) .
C4 H4 0.9300 .
C5 C6 1.369(7) .
C5 H5 0.9300 .
C6 N4 1.351(5) .
C6 H6 0.9300 .
C7 N5 1.339(6) .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.363(7) .
C8 H8 0.9300 .
C9 N6 1.347(6) .
C9 H9 0.9300 .
C10 N7 1.131(6) .
C11 N8 1.145(5) .
C12 N9 1.147(5) .
C13 N10 1.318(7) .
C13 C14 1.397(8) .
C13 H13 0.9300 .
C14 C15 1.358(10) .
C14 H14 0.9300 .
C15 C16 1.407(11) .
C15 H15 0.9300 .
C16 C17 1.395(8) .
C16 C21 1.452(11) .
C17 N10 1.371(6) .
C17 C18 1.426(7) .
C18 N11 1.346(6) .
C18 C19 1.407(7) .
C19 C22 1.392(10) .
C19 C20 1.397(10) .
C20 C21 1.342(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.347(10) .
C22 H22 0.9300 .
C23 C24 1.403(8) .
C23 H23 0.9300 .
C24 N11 1.317(6) .
C24 H24 0.9300 .
C25 N12 1.334(6) .
C25 C26 1.399(6) .
C25 H25 0.9300 .
C26 C27 1.358(7) .
C26 H26 0.9300 .
C27 C28 1.404(7) .
C27 H27 0.9300 .
C28 C29 1.397(6) .
C28 C33 1.428(7) .
C29 N12 1.349(5) .
C29 C30 1.427(6) .
C30 N13 1.350(5) .
C30 C31 1.408(6) .
C31 C34 1.403(7) .
C31 C32 1.428(7) .
C32 C33 1.343(8) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.365(8) .
C34 H34 0.9300 .
C35 C36 1.401(7) .
C35 H35 0.9300 .
C36 N13 1.332(6) .
C36 H36 0.9300 .
Cl1 O4 1.376(16) .
Cl1 O4' 1.323(17) .
Cl1 O3' 1.370(11) .
Cl1 O3 1.347(15) .
Cl1 O2 1.369(13) .
Cl1 O1 1.417(5) .
Cl1 O2' 1.340(15) .
N1 N2 1.368(5) .
N3 N4 1.361(5) .
N5 N6 1.365(5) .
N8 Ni1 2.051(3) 2_766
O5 H5B 0.8499 .
O5 H5C 0.8501 .
O6 O6 1.64(4) 2_765
O6 H6A 0.8501 .
O6 H6B 0.8500 .
