#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316739.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_4316739
loop_
_publ_author_name
'Ling-Chen Kang'
'Xin Chen'
'Hui-Sheng Wang'
'Yi-Zhi Li'
'You Song'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Two Kinds of Unique
 Heterometallic Chains with Mixed-Bridging Ligands of Tricyanometalate and
 Alkoxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9275
_journal_page_last               9282
_journal_paper_doi               10.1021/ic100861n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H42 B2 Cu2 Fe2 N20 O4, 2(H2 O)'
_chemical_formula_sum            'C33 H46 B2 Cu2 Fe2 N20 O6'
_chemical_formula_weight         1079.32
_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                 116.561(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1191(18)
_cell_length_b                   10.0528(9)
_cell_length_c                   27.0261(17)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.32
_cell_volume                     4889.2(7)
_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      291(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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25014
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0497
_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)+(0.0900P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                7851
_reflns_number_total             9572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100861n_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316739
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
Fe1 Fe 0.51406(3) 0.90000(5) 0.64265(2) 0.04554(15) Uani 1 1 d . . .
Fe2 Fe 1.03022(3) 0.28551(5) 0.62641(2) 0.04256(15) Uani 1 1 d . . .
Cu1 Cu 0.70454(3) 0.54075(5) 0.700338(19) 0.04633(14) Uani 1 1 d . A .
Cu2 Cu 0.87957(2) 0.43554(4) 0.720012(16) 0.03779(13) Uani 1 1 d . A .
B1 B 0.3619(2) 0.9253(4) 0.54101(16) 0.0395(9) Uani 1 1 d . . .
H1 H 0.3134 0.9325 0.5086 0.047 Uiso 1 1 d R . .
B2 B 1.1563(2) 0.4027(4) 0.60633(17) 0.0415(9) Uani 1 1 d . . .
H2 H 1.1968 0.4401 0.5999 0.050 Uiso 1 1 d R . .
C1 C 0.5803(2) 0.7511(4) 0.66492(16) 0.0474(9) Uani 1 1 d . . .
C2 C 0.5397(2) 0.9185(4) 0.71962(16) 0.0483(9) Uani 1 1 d . . .
C3 C 0.5950(2) 1.0199(4) 0.65506(16) 0.0435(8) Uani 1 1 d . . .
C4 C 0.9809(2) 0.3614(4) 0.66570(14) 0.0415(8) Uani 1 1 d . . .
C5 C 0.96402(19) 0.6273(4) 0.83158(15) 0.0395(8) Uani 1 1 d . . .
C6 C 0.93343(19) 0.2387(3) 0.56935(14) 0.0371(7) Uani 1 1 d . . .
C7 C 0.45079(19) 1.1759(4) 0.64176(14) 0.0382(7) Uani 1 1 d . . .
H7 H 0.4886 1.2039 0.6754 0.046 Uiso 1 1 calc R . .
C8 C 0.3921(2) 1.2517(4) 0.60786(14) 0.0392(8) Uani 1 1 d . . .
H8 H 0.3821 1.3393 0.6133 0.047 Uiso 1 1 calc R . .
C9 C 0.35217(19) 1.1731(3) 0.56527(14) 0.0376(7) Uani 1 1 d . . .
H9 H 0.3088 1.1980 0.5346 0.045 Uiso 1 1 calc R . .
C10 C 0.5352(2) 0.8336(4) 0.54077(16) 0.0442(8) Uani 1 1 d . . .
H10 H 0.5860 0.8173 0.5592 0.053 Uiso 1 1 calc R . .
C11 C 0.4916(2) 0.8204(4) 0.48439(16) 0.0451(9) Uani 1 1 d . . .
H11 H 0.5070 0.7952 0.4580 0.054 Uiso 1 1 calc R . .
C12 C 0.4228(2) 0.8514(3) 0.47581(15) 0.0413(8) Uani 1 1 d . . .
H12 H 0.3809 0.8506 0.4417 0.050 Uiso 1 1 calc R . .
C13 C 0.4126(2) 0.6852(4) 0.65203(15) 0.0397(8) Uani 1 1 d . . .
H13 H 0.4471 0.6462 0.6847 0.048 Uiso 1 1 calc R . .
C14 C 0.3393(2) 0.6449(4) 0.62269(16) 0.0474(9) Uani 1 1 d . . .
H14 H 0.3154 0.5761 0.6314 0.057 Uiso 1 1 calc R . .
C15 C 0.3097(2) 0.7293(4) 0.57783(14) 0.0412(8) Uani 1 1 d . . .
H15 H 0.2611 0.7270 0.5500 0.049 Uiso 1 1 calc R . .
C16 C 1.0712(2) 0.0798(4) 0.56115(15) 0.0414(8) Uani 1 1 d . . .
H16 H 1.0366 0.0152 0.5584 0.050 Uiso 1 1 calc R . .
C17 C 1.1219(2) 0.0697(4) 0.54037(16) 0.0466(9) Uani 1 1 d . . .
H17 H 1.1291 -0.0027 0.5219 0.056 Uiso 1 1 calc R . .
C18 C 1.15991(19) 0.1873(4) 0.55222(14) 0.0390(8) Uani 1 1 d . . .
H18 H 1.1973 0.2098 0.5424 0.047 Uiso 1 1 calc R . .
C19 C 0.9780(2) 0.5512(4) 0.56843(14) 0.0441(8) Uani 1 1 d . . .
H19 H 0.9311 0.5515 0.5674 0.053 Uiso 1 1 calc R . .
C20 C 1.0081(2) 0.6509(4) 0.54905(16) 0.0510(10) Uani 1 1 d . . .
H20 H 0.9849 0.7300 0.5324 0.061 Uiso 1 1 calc R . .
C21 C 1.0742(2) 0.6139(4) 0.55844(14) 0.0408(8) Uani 1 1 d . . .
H21 H 1.1066 0.6625 0.5495 0.049 Uiso 1 1 calc R . .
C22 C 1.16136(19) 0.3287(4) 0.73751(15) 0.0420(8) Uani 1 1 d . . .
H22 H 1.1384 0.2990 0.7586 0.050 Uiso 1 1 calc R . .
C23 C 1.2342(2) 0.3730(4) 0.75874(16) 0.0474(9) Uani 1 1 d . . .
H23 H 1.2691 0.3769 0.7957 0.057 Uiso 1 1 calc R . .
C24 C 1.2431(2) 0.4086(3) 0.71495(15) 0.0421(8) Uani 1 1 d . . .
H24 H 1.2864 0.4448 0.7163 0.051 Uiso 1 1 calc R . .
C25A C 0.607(3) 0.451(4) 0.761(2) 0.045(9) Uani 0.361(13) 1 d P A 1
H25A H 0.6057 0.3685 0.7786 0.068 Uiso 0.361(13) 1 calc PR A 1
H25B H 0.5716 0.4484 0.7229 0.068 Uiso 0.361(13) 1 calc PR A 1
H25C H 0.5948 0.5228 0.7792 0.068 Uiso 0.361(13) 1 calc PR A 1
C26A C 0.6757(10) 0.5735(12) 0.8005(5) 0.047(3) Uani 0.361(13) 1 d P A 1
H26B H 0.7129 0.5659 0.8382 0.070 Uiso 0.361(13) 1 calc PR A 1
H26C H 0.6275 0.5582 0.7987 0.070 Uiso 0.361(13) 1 calc PR A 1
H26A H 0.6773 0.6612 0.7870 0.070 Uiso 0.361(13) 1 calc PR A 1
C27A C 0.7595(8) 0.3933(12) 0.7997(5) 0.036(3) Uani 0.361(13) 1 d P A 1
H27A H 0.7990 0.4518 0.8240 0.043 Uiso 0.361(13) 1 calc PR A 1
H27B H 0.7496 0.3294 0.8225 0.043 Uiso 0.361(13) 1 calc PR A 1
C28A C 0.7827(13) 0.325(2) 0.7637(10) 0.037(4) Uani 0.361(13) 1 d P A 1
H28 H 0.7484 0.2553 0.7410 0.045 Uiso 0.361(13) 1 calc PR A 1
C29A C 0.8663(7) 0.2768(11) 0.7983(5) 0.039(3) Uani 0.361(13) 1 d P A 1
H29A H 0.8958 0.3454 0.8239 0.047 Uiso 0.361(13) 1 calc PR A 1
H29B H 0.8685 0.1967 0.8189 0.047 Uiso 0.361(13) 1 calc PR A 1
C30A C 0.8812(11) 0.127(4) 0.7175(13) 0.030(5) Uani 0.361(13) 1 d P A 1
H30A H 0.8892 0.0473 0.7389 0.046 Uiso 0.361(13) 1 calc PR A 1
H30B H 0.9151 0.1295 0.7014 0.046 Uiso 0.361(13) 1 calc PR A 1
H30C H 0.8311 0.1282 0.6886 0.046 Uiso 0.361(13) 1 calc PR A 1
C31A C 0.9755(19) 0.232(3) 0.7882(11) 0.047(5) Uani 0.361(13) 1 d P A 1
H31A H 0.9852 0.1519 0.8094 0.070 Uiso 0.361(13) 1 calc PR A 1
H31B H 0.9957 0.3067 0.8126 0.070 Uiso 0.361(13) 1 calc PR A 1
H31C H 0.9982 0.2269 0.7637 0.070 Uiso 0.361(13) 1 calc PR A 1
C25B C 0.6163(15) 0.457(2) 0.7564(9) 0.042(5) Uani 0.639(13) 1 d P A 2
H25D H 0.6148 0.4303 0.7900 0.063 Uiso 0.639(13) 1 calc PR A 2
H25E H 0.5937 0.3889 0.7289 0.063 Uiso 0.639(13) 1 calc PR A 2
H25F H 0.5896 0.5387 0.7434 0.063 Uiso 0.639(13) 1 calc PR A 2
C26B C 0.7186(6) 0.5735(7) 0.8098(3) 0.0501(19) Uani 0.639(13) 1 d P A 2
H26D H 0.6917 0.6551 0.7967 0.075 Uiso 0.639(13) 1 calc PR A 2
H26E H 0.7703 0.5884 0.8203 0.075 Uiso 0.639(13) 1 calc PR A 2
H26F H 0.7128 0.5425 0.8413 0.075 Uiso 0.639(13) 1 calc PR A 2
C27B C 0.7303(5) 0.3533(9) 0.7824(4) 0.0454(19) Uani 0.639(13) 1 d P A 2
H27C H 0.6991 0.2812 0.7603 0.054 Uiso 0.639(13) 1 calc PR A 2
H27D H 0.7428 0.3353 0.8208 0.054 Uiso 0.639(13) 1 calc PR A 2
C28B C 0.8014(8) 0.3573(13) 0.7754(6) 0.042(3) Uani 0.639(13) 1 d P A 2
H28B H 0.8397 0.3985 0.8089 0.050 Uiso 0.639(13) 1 calc PR A 2
C29B C 0.8309(5) 0.2316(7) 0.7683(5) 0.060(3) Uani 0.639(13) 1 d P A 2
H29C H 0.7920 0.1824 0.7385 0.072 Uiso 0.639(13) 1 calc PR A 2
H29D H 0.8469 0.1797 0.8019 0.072 Uiso 0.639(13) 1 calc PR A 2
C30B C 0.8833(10) 0.149(2) 0.7151(9) 0.052(5) Uani 0.639(13) 1 d P A 2
H30D H 0.8768 0.0645 0.7290 0.077 Uiso 0.639(13) 1 calc PR A 2
H30E H 0.9259 0.1453 0.7080 0.077 Uiso 0.639(13) 1 calc PR A 2
H30F H 0.8399 0.1694 0.6815 0.077 Uiso 0.639(13) 1 calc PR A 2
C31B C 0.9680(10) 0.2214(16) 0.8022(6) 0.045(3) Uani 0.639(13) 1 d P A 2
H31D H 1.0058 0.2302 0.7900 0.068 Uiso 0.639(13) 1 calc PR A 2
H31E H 0.9684 0.1323 0.8151 0.068 Uiso 0.639(13) 1 calc PR A 2
H31F H 0.9775 0.2831 0.8317 0.068 Uiso 0.639(13) 1 calc PR A 2
C32 C 0.7902(2) 0.6458(4) 0.64451(15) 0.0397(8) Uani 1 1 d . A .
C33 C 0.7912(2) 0.7531(4) 0.60404(14) 0.0398(8) Uani 1 1 d . . .
H33A H 0.8416 0.7704 0.6111 0.060 Uiso 1 1 calc R . .
H33B H 0.7692 0.8334 0.6091 0.060 Uiso 1 1 calc R . .
H33C H 0.7635 0.7223 0.5667 0.060 Uiso 1 1 calc R . .
N1 N 0.62150(16) 0.6665(3) 0.67800(12) 0.0372(6) Uani 1 1 d . . .
N2 N 0.55678(18) 0.9286(3) 0.76637(13) 0.0437(7) Uani 1 1 d . . .
N3 N 0.63916(17) 1.0980(3) 0.66009(13) 0.0417(7) Uani 1 1 d . . .
N4 N 0.94938(17) 0.3979(3) 0.68938(12) 0.0422(7) Uani 1 1 d . . .
N5 N 0.95323(18) 0.5422(3) 0.80123(13) 0.0467(7) Uani 1 1 d . . .
N6 N 0.87514(19) 0.2165(3) 0.53585(14) 0.0512(8) Uani 1 1 d . . .
N7 N 0.44634(17) 1.0558(3) 0.61992(12) 0.0421(7) Uani 1 1 d . . .
N8 N 0.38376(15) 1.0529(3) 0.57315(11) 0.0365(6) Uani 1 1 d . . .
N9 N 0.49342(17) 0.8730(3) 0.56450(13) 0.0444(7) Uani 1 1 d . . .
N10 N 0.42367(17) 0.8842(3) 0.52451(12) 0.0417(7) Uani 1 1 d . . .
N11 N 0.42672(18) 0.7885(3) 0.62666(13) 0.0466(7) Uani 1 1 d . . .
N12 N 0.36229(17) 0.8148(3) 0.58096(12) 0.0422(7) Uani 1 1 d . . .
N13 N 1.07977(16) 0.1984(3) 0.58603(12) 0.0404(7) Uani 1 1 d . . .
N14 N 1.13445(16) 0.2645(3) 0.58017(12) 0.0384(6) Uani 1 1 d . . .
N15 N 1.02962(16) 0.4535(3) 0.58917(13) 0.0431(7) Uani 1 1 d . . .
N16 N 1.08908(17) 0.4915(3) 0.58373(12) 0.0390(6) Uani 1 1 d . . .
N17 N 1.12982(16) 0.3345(3) 0.68371(12) 0.0416(7) Uani 1 1 d . . .
N18 N 1.18040(16) 0.3850(3) 0.66812(12) 0.0359(6) Uani 1 1 d . . .
N19 N 0.68984(16) 0.4743(3) 0.76626(12) 0.0385(6) Uani 1 1 d . . .
N20 N 0.89418(18) 0.2500(3) 0.75538(13) 0.0443(7) Uani 1 1 d . . .
O1 O 0.79285(14) 0.4383(3) 0.73098(10) 0.0444(6) Uani 1 1 d . . .
O2 O 0.72909(15) 0.6276(3) 0.64500(11) 0.0463(6) Uani 1 1 d . . .
O3 O 0.85119(13) 0.5961(2) 0.67422(10) 0.0380(5) Uani 1 1 d . . .
O4 O 0.63721(15) 0.3782(3) 0.63539(10) 0.0461(6) Uani 1 1 d . . .
H4A H 0.6090 0.3419 0.6473 0.055 Uiso 1 1 d R A .
H4C H 0.6685 0.3193 0.6373 0.055 Uiso 1 1 d R . .
O5 O 0.4953(4) 0.5090(6) 0.5583(3) 0.0539(18) Uani 0.40 1 d P . .
H5A H 0.5291 0.5100 0.5475 0.065 Uiso 0.40 1 d PR . .
H5B H 0.4534 0.5058 0.5299 0.065 Uiso 0.40 1 d PR . .
O6 O 0.6358(3) 0.5100(6) 0.5233(2) 0.0427(14) Uani 0.40 1 d P . .
H6A H 0.6649 0.5651 0.5470 0.051 Uiso 0.40 1 d PR . .
H6B H 0.6220 0.4546 0.5406 0.051 Uiso 0.40 1 d PR . .
O7 O 0.7616(4) 0.3492(7) 0.5807(3) 0.0518(17) Uani 0.40 1 d P . .
H7A H 0.7865 0.3228 0.5641 0.062 Uiso 0.40 1 d PR . .
H7B H 0.7262 0.3980 0.5588 0.062 Uiso 0.40 1 d PR . .
O8 O 0.7818(4) 0.5225(7) 0.5241(3) 0.0514(16) Uani 0.40 1 d P . .
H8A H 0.7373 0.5459 0.5155 0.062 Uiso 0.40 1 d PR . .
H8B H 0.7917 0.4561 0.5457 0.062 Uiso 0.40 1 d PR . .
O9 O 0.9204(4) 0.9205(7) 0.5934(3) 0.0533(17) Uani 0.40 1 d P . .
H9D H 0.9238 1.0026 0.5873 0.064 Uiso 0.40 1 d PR . .
H9B H 0.9551 0.8778 0.5906 0.064 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
C1 Fe1 C2 85.59(17) . . ?
C1 Fe1 C3 91.06(16) . . ?
C2 Fe1 C3 87.37(18) . . ?
C1 Fe1 N11 92.98(16) . . ?
C2 Fe1 N11 94.27(16) . . ?
C3 Fe1 N11 175.75(14) . . ?
C1 Fe1 N9 90.72(16) . . ?
C2 Fe1 N9 176.17(16) . . ?
C3 Fe1 N9 91.67(15) . . ?
N11 Fe1 N9 86.95(14) . . ?
C1 Fe1 N7 179.34(17) . . ?
C2 Fe1 N7 94.23(15) . . ?
C3 Fe1 N7 88.30(15) . . ?
N11 Fe1 N7 87.67(14) . . ?
N9 Fe1 N7 89.45(13) . . ?
C4 Fe2 C6 87.25(15) . . ?
C4 Fe2 C5 84.91(16) . 2_746 ?
C6 Fe2 C5 92.47(15) . 2_746 ?
C4 Fe2 N15 93.21(15) . . ?
C6 Fe2 N15 91.58(14) . . ?
C5 Fe2 N15 175.45(15) 2_746 . ?
C4 Fe2 N17 93.56(14) . . ?
C6 Fe2 N17 178.91(15) . . ?
C5 Fe2 N17 88.34(14) 2_746 . ?
N15 Fe2 N17 87.65(13) . . ?
C4 Fe2 N13 177.32(15) . . ?
C6 Fe2 N13 91.64(14) . . ?
C5 Fe2 N13 92.71(14) 2_746 . ?
N15 Fe2 N13 89.26(13) . . ?
N17 Fe2 N13 87.59(13) . . ?
O1 Cu1 N1 171.07(12) . . ?
O1 Cu1 O2 93.91(11) . . ?
N1 Cu1 O2 87.08(12) . . ?
O1 Cu1 N19 85.08(11) . . ?
N1 Cu1 N19 92.49(12) . . ?
O2 Cu1 N19 170.62(12) . . ?
O1 Cu1 O4 93.64(11) . . ?
N1 Cu1 O4 95.24(11) . . ?
O2 Cu1 O4 89.86(10) . . ?
N19 Cu1 O4 99.50(11) . . ?
O1 Cu2 O3 93.34(10) . . ?
O1 Cu2 N4 162.21(13) . . ?
O3 Cu2 N4 87.34(11) . . ?
O1 Cu2 N20 83.73(12) . . ?
O3 Cu2 N20 169.31(12) . . ?
N4 Cu2 N20 92.33(13) . . ?
O1 Cu2 N5 95.14(12) . . ?
O3 Cu2 N5 95.78(12) . . ?
N4 Cu2 N5 102.49(13) . . ?
N20 Cu2 N5 94.73(13) . . ?
N8 B1 N12 107.5(3) . . ?
N8 B1 N10 109.2(3) . . ?
N12 B1 N10 104.7(3) . . ?
N8 B1 H1 111.8 . . ?
N12 B1 H1 111.7 . . ?
N10 B1 H1 111.6 . . ?
N16 B2 N18 107.5(3) . . ?
N16 B2 N14 109.3(3) . . ?
N18 B2 N14 106.5(3) . . ?
N16 B2 H2 111.6 . . ?
N18 B2 H2 110.8 . . ?
N14 B2 H2 110.9 . . ?
N1 C1 Fe1 177.3(4) . . ?
N2 C2 Fe1 178.4(4) . . ?
N3 C3 Fe1 174.8(3) . . ?
N4 C4 Fe2 175.0(4) . . ?
N5 C5 Fe2 171.0(3) . 2_756 ?
N6 C6 Fe2 176.9(3) . . ?
N7 C7 C8 110.1(3) . . ?
N7 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 104.9(3) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
C8 C9 N8 109.8(3) . . ?
C8 C9 H9 125.1 . . ?
N8 C9 H9 125.1 . . ?
N9 C10 C11 109.5(3) . . ?
N9 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C12 C11 C10 105.5(4) . . ?
C12 C11 H11 127.3 . . ?
C10 C11 H11 127.3 . . ?
C11 C12 N10 109.1(3) . . ?
C11 C12 H12 125.4 . . ?
N10 C12 H12 125.4 . . ?
N11 C13 C14 110.3(3) . . ?
N11 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C15 C14 C13 104.7(3) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N12 C15 C14 108.8(3) . . ?
N12 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N13 C16 C17 108.6(3) . . ?
N13 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
C18 C17 C16 106.3(3) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
N14 C18 C17 108.7(3) . . ?
N14 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
N15 C19 C20 107.2(4) . . ?
N15 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
C21 C20 C19 107.6(4) . . ?
C21 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
C20 C21 N16 109.4(3) . . ?
C20 C21 H21 125.3 . . ?
N16 C21 H21 125.3 . . ?
N17 C22 C23 110.2(4) . . ?
N17 C22 H22 124.9 . . ?
C23 C22 H22 124.9 . . ?
C24 C23 C22 104.9(3) . . ?
C24 C23 H23 127.5 . . ?
C22 C23 H23 127.5 . . ?
C23 C24 N18 110.4(3) . . ?
C23 C24 H24 124.8 . . ?
N18 C24 H24 124.8 . . ?
N19 C25A H25A 109.5 . . ?
N19 C25A H25B 109.5 . . ?
N19 C25A H25C 109.5 . . ?
N19 C26A H26B 109.5 . . ?
N19 C26A H26C 109.5 . . ?
N19 C26A H26A 109.5 . . ?
C28A C27A N19 110.3(13) . . ?
C28A C27A H27A 109.6 . . ?
N19 C27A H27A 109.6 . . ?
C28A C27A H27B 109.6 . . ?
N19 C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
C27A C28A O1 101.8(16) . . ?
C27A C28A C29A 109.0(16) . . ?
O1 C28A C29A 100.9(15) . . ?
C27A C28A H28 114.5 . . ?
O1 C28A H28 114.5 . . ?
C29A C28A H28 114.5 . . ?
N20 C29A C28A 105.0(12) . . ?
N20 C29A H29A 110.7 . . ?
C28A C29A H29A 110.7 . . ?
N20 C29A H29B 110.7 . . ?
C28A C29A H29B 110.7 . . ?
H29A C29A H29B 108.8 . . ?
N20 C30A H30A 109.5 . . ?
N20 C30A H30B 109.5 . . ?
N20 C30A H30C 109.5 . . ?
N20 C31A H31A 109.5 . . ?
N20 C31A H31B 109.5 . . ?
N20 C31A H31C 109.5 . . ?
N19 C25B H25D 109.5 . . ?
N19 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
N19 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N19 C26B H26D 109.5 . . ?
N19 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N19 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N19 C27B C28B 112.3(8) . . ?
N19 C27B H27C 109.1 . . ?
C28B C27B H27C 109.1 . . ?
N19 C27B H27D 109.1 . . ?
C28B C27B H27D 109.1 . . ?
H27C C27B H27D 107.9 . . ?
O1 C28B C29B 107.1(11) . . ?
O1 C28B C27B 111.1(10) . . ?
C29B C28B C27B 117.2(10) . . ?
O1 C28B H28B 106.9 . . ?
C29B C28B H28B 106.9 . . ?
C27B C28B H28B 106.9 . . ?
C28B C29B N20 111.8(8) . . ?
C28B C29B H29C 109.2 . . ?
N20 C29B H29C 109.2 . . ?
C28B C29B H29D 109.2 . . ?
N20 C29B H29D 109.2 . . ?
H29C C29B H29D 107.9 . . ?
N20 C30B H30D 109.5 . . ?
N20 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N20 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N20 C31B H31D 109.5 . . ?
N20 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
N20 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O3 C32 O2 129.2(3) . . ?
O3 C32 C33 114.8(3) . . ?
O2 C32 C33 115.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 Cu1 170.7(3) . . ?
C4 N4 Cu2 168.3(3) . . ?
C5 N5 Cu2 151.2(3) . . ?
N8 N7 C7 106.9(3) . . ?
N8 N7 Fe1 120.3(2) . . ?
C7 N7 Fe1 132.7(2) . . ?
N7 N8 C9 108.2(3) . . ?
N7 N8 B1 118.6(3) . . ?
C9 N8 B1 133.2(3) . . ?
C10 N9 N10 107.3(3) . . ?
C10 N9 Fe1 132.9(3) . . ?
N10 N9 Fe1 119.6(3) . . ?
N9 N10 C12 108.6(3) . . ?
N9 N10 B1 118.4(3) . . ?
C12 N10 B1 133.0(3) . . ?
C13 N11 N12 106.3(3) . . ?
C13 N11 Fe1 134.6(3) . . ?
N12 N11 Fe1 119.0(2) . . ?
C15 N12 N11 109.8(3) . . ?
C15 N12 B1 131.4(3) . . ?
N11 N12 B1 118.7(3) . . ?
C16 N13 N14 107.8(3) . . ?
C16 N13 Fe2 133.3(3) . . ?
N14 N13 Fe2 118.9(2) . . ?
C18 N14 N13 108.6(3) . . ?
C18 N14 B2 133.2(3) . . ?
N13 N14 B2 118.2(3) . . ?
N16 N15 C19 107.9(3) . . ?
N16 N15 Fe2 120.4(2) . . ?
C19 N15 Fe2 131.6(3) . . ?
N15 N16 C21 107.8(3) . . ?
N15 N16 B2 118.4(3) . . ?
C21 N16 B2 133.7(3) . . ?
C22 N17 N18 107.7(3) . . ?
C22 N17 Fe2 133.1(3) . . ?
N18 N17 Fe2 119.2(2) . . ?
C24 N18 N17 106.8(3) . . ?
C24 N18 B2 135.4(3) . . ?
N17 N18 B2 117.8(3) . . ?
C25B N19 C27B 111.3(10) . . ?
C25B N19 C26B 104.3(11) . . ?
C27B N19 C26B 111.9(5) . . ?
C25B N19 C26A 73.7(12) . . ?
C27B N19 C26A 129.2(6) . . ?
C26B N19 C26A 31.1(5) . . ?
C25B N19 C27A 131.6(10) . . ?
C27B N19 C27A 27.0(4) . . ?
C26B N19 C27A 87.6(6) . . ?
C26A N19 C27A 112.0(7) . . ?
C25B N19 C25A 6(3) . . ?
C27B N19 C25A 109.1(15) . . ?
C26B N19 C25A 100.9(17) . . ?
C26A N19 C25A 70.8(17) . . ?
C27A N19 C25A 127.6(16) . . ?
C25B N19 Cu1 115.5(10) . . ?
C27B N19 Cu1 105.2(4) . . ?
C26B N19 Cu1 108.8(4) . . ?
C26A N19 Cu1 118.1(6) . . ?
C27A N19 Cu1 103.8(5) . . ?
C25A N19 Cu1 121.0(17) . . ?
C30B N20 C29B 103.6(10) . . ?
C30B N20 C31A 97.0(14) . . ?
C29B N20 C31A 133.1(8) . . ?
C30B N20 C31B 105.4(10) . . ?
C29B N20 C31B 114.5(6) . . ?
C31A N20 C31B 18.6(8) . . ?
C30B N20 C29A 136.2(11) . . ?
C29B N20 C29A 35.9(5) . . ?
C31A N20 C29A 104.5(9) . . ?
C31B N20 C29A 87.4(6) . . ?
C30B N20 C30A 8(2) . . ?
C29B N20 C30A 98.5(11) . . ?
C31A N20 C30A 96.6(15) . . ?
C31B N20 C30A 102.6(11) . . ?
C29A N20 C30A 129.3(13) . . ?
C30B N20 Cu2 110.4(10) . . ?
C29B N20 Cu2 105.3(3) . . ?
C31A N20 Cu2 106.1(11) . . ?
C31B N20 Cu2 116.9(6) . . ?
C29A N20 Cu2 99.7(4) . . ?
C30A N20 Cu2 118.0(14) . . ?
C28B O1 C28A 19.0(7) . . ?
C28B O1 Cu1 115.1(7) . . ?
C28A O1 Cu1 108.7(11) . . ?
C28B O1 Cu2 111.0(7) . . ?
C28A O1 Cu2 117.1(11) . . ?
Cu1 O1 Cu2 133.50(13) . . ?
C32 O2 Cu1 130.8(2) . . ?
C32 O3 Cu2 132.1(2) . . ?
Cu1 O4 H4A 106.1 . . ?
Cu1 O4 H4C 106.1 . . ?
H4A O4 H4C 106.4 . . ?
H5A O5 H5B 108.5 . . ?
H6A O6 H6B 107.5 . . ?
H7A O7 H7B 108.7 . . ?
H8A O8 H8B 107.6 . . ?
H9D O9 H9B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.914(4) . ?
Fe1 C2 1.915(4) . ?
Fe1 C3 1.931(4) . ?
Fe1 N11 1.963(3) . ?
Fe1 N9 1.981(3) . ?
Fe1 N7 1.985(3) . ?
Fe2 C4 1.907(4) . ?
Fe2 C6 1.925(3) . ?
Fe2 C5 1.927(4) 2_746 ?
Fe2 N15 1.963(3) . ?
Fe2 N17 1.970(3) . ?
Fe2 N13 1.981(3) . ?
Cu1 O1 1.894(2) . ?
Cu1 N1 1.962(3) . ?
Cu1 O2 1.976(3) . ?
Cu1 N19 2.044(3) . ?
Cu1 O4 2.336(3) . ?
Cu2 O1 1.896(3) . ?
Cu2 O3 1.957(2) . ?
Cu2 N4 1.960(3) . ?
Cu2 N20 2.056(3) . ?
Cu2 N5 2.293(3) . ?
B1 N8 1.500(5) . ?
B1 N12 1.547(5) . ?
B1 N10 1.552(5) . ?
B1 H1 0.9800 . ?
B2 N16 1.504(5) . ?
B2 N18 1.527(5) . ?
B2 N14 1.532(5) . ?
B2 H2 0.9801 . ?
C1 N1 1.128(5) . ?
C2 N2 1.156(5) . ?
C3 N3 1.147(5) . ?
C4 N4 1.144(5) . ?
C5 N5 1.137(5) . ?
C5 Fe2 1.927(4) 2_756 ?
C6 N6 1.138(5) . ?
C7 N7 1.329(5) . ?
C7 C8 1.359(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.329(5) . ?
C8 H8 0.9300 . ?
C9 N8 1.338(4) . ?
C9 H9 0.9300 . ?
C10 N9 1.325(5) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.334(5) . ?
C11 H11 0.9300 . ?
C12 N10 1.349(5) . ?
C12 H12 0.9300 . ?
C13 N11 1.343(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 N12 1.336(5) . ?
C15 H15 0.9300 . ?
C16 N13 1.342(5) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(6) . ?
C17 H17 0.9300 . ?
C18 N14 1.335(4) . ?
C18 H18 0.9300 . ?
C19 N15 1.356(5) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.292(6) . ?
C20 H20 0.9300 . ?
C21 N16 1.373(5) . ?
C21 H21 0.9300 . ?
C22 N17 1.302(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.323(6) . ?
C23 H23 0.9300 . ?
C24 N18 1.349(4) . ?
C24 H24 0.9300 . ?
C25A N19 1.63(6) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A N19 1.473(12) . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26A H26A 0.9600 . ?
C27A C28A 1.43(3) . ?
C27A N19 1.521(13) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A O1 1.51(3) . ?
C28A C29A 1.59(3) . ?
C28A H28 0.9800 . ?
C29A N20 1.521(11) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A N20 1.55(3) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A N20 1.48(3) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C25B N19 1.39(3) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B N19 1.450(7) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B N19 1.419(8) . ?
C27B C28B 1.526(18) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B O1 1.396(14) . ?
C28B C29B 1.445(18) . ?
C28B H28B 0.9800 . ?
C29B N20 1.474(8) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B N20 1.43(2) . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B N20 1.486(18) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32 O3 1.233(4) . ?
C32 O2 1.248(4) . ?
C32 C33 1.544(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N7 N8 1.327(4) . ?
N9 N10 1.339(4) . ?
N11 N12 1.358(4) . ?
N13 N14 1.354(4) . ?
N15 N16 1.325(4) . ?
N17 N18 1.362(4) . ?
O4 H4A 0.8500 . ?
O4 H4C 0.8500 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8500 . ?
O9 H9D 0.8500 . ?
O9 H9B 0.8500 . ?
