#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015397.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_7015397
loop_
_publ_author_name
'Wu, Biao'
'Yang, Jin'
'Huang, Xiaojuan'
'Li, Shaoguang'
'Jia, Chuandong'
'Yang, Xiao-Juan'
'Tang, Ning'
'Janiak, Christoph'
_publ_section_title
;
 Anion binding by metallo-receptors of 5,5'-dicarbamate-2,2'-bipyridine
 ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5687
_journal_page_last               5696
_journal_paper_doi               10.1039/c0dt01561j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C64 H94 B2 F8 Fe N12 O16'
_chemical_formula_weight         1516.98
_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                 108.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4694(16)
_cell_length_b                   19.7057(17)
_cell_length_c                   23.748(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8208.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37981
_diffrn_reflns_theta_full        21.08
_diffrn_reflns_theta_max         21.08
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0740
_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)+(0.1351P)²+12.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                5911
_reflns_number_total             8777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01561j.txt
_cod_data_source_block           L2Fe(Et2O)BF4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
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
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        8209.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015397
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 0.24700(5) 0.49285(4) -0.00138(3) 0.0412(3) Uani 1 1 d . . .
B1 B 0.6282(8) 0.3114(7) 0.1422(7) 0.187(8) Uani 1 1 d DU . .
F1 F 0.6132(5) 0.3636(5) 0.1061(5) 0.267(6) Uani 1 1 d D . .
F2 F 0.5636(5) 0.2817(7) 0.1400(6) 0.339(8) Uani 1 1 d D . .
F3 F 0.6637(7) 0.3302(7) 0.1985(5) 0.291(6) Uani 1 1 d D . .
F4 F 0.6761(6) 0.2705(6) 0.1276(5) 0.274(6) Uani 1 1 d D . .
B2 B 0.0127(8) 0.3712(8) 0.2011(6) 0.176(7) Uani 1 1 d DU . .
F5 F -0.0058(5) 0.4025(5) 0.1509(3) 0.227(5) Uani 1 1 d D . .
F6 F 0.0846(5) 0.3801(6) 0.2311(4) 0.251(5) Uani 1 1 d D . .
F7 F -0.0295(7) 0.3884(9) 0.2326(5) 0.325(9) Uani 1 1 d D . .
F8 F -0.0020(8) 0.3054(6) 0.1947(6) 0.336(8) Uani 1 1 d D . .
N1 N 0.3555(3) 0.5173(2) 0.0246(2) 0.0448(12) Uani 1 1 d . . .
N2 N 0.2908(3) 0.4006(2) 0.01193(19) 0.0445(12) Uani 1 1 d . . .
N3 N 0.4825(3) 0.6629(3) 0.0524(3) 0.0741(17) Uani 1 1 d . . .
H3A H 0.4478 0.6906 0.0327 0.089 Uiso 1 1 calc R . .
N4 N 0.2397(3) 0.2221(3) -0.0070(2) 0.0715(17) Uani 1 1 d . . .
H4A H 0.1949 0.2301 -0.0310 0.086 Uiso 1 1 calc R . .
N5 N 0.2420(3) 0.4909(2) 0.0808(2) 0.0428(12) Uani 1 1 d . . .
N6 N 0.1411(3) 0.4611(2) -0.01875(19) 0.0414(12) Uani 1 1 d . . .
N7 N 0.3523(4) 0.5236(3) 0.2343(2) 0.0803(19) Uani 1 1 d . . .
H7A H 0.3871 0.5455 0.2248 0.096 Uiso 1 1 calc R . .
N8 N -0.0272(3) 0.4145(3) -0.1396(2) 0.0598(15) Uani 1 1 d . . .
H8A H -0.0104 0.4312 -0.1666 0.072 Uiso 1 1 calc R . .
N9 N 0.2107(3) 0.5870(2) -0.0188(2) 0.0429(12) Uani 1 1 d . . .
N10 N 0.2424(3) 0.4962(2) -0.0852(2) 0.0425(12) Uani 1 1 d . . .
N11 N 0.1631(3) 0.7387(3) 0.0490(2) 0.0670(16) Uani 1 1 d . . .
H11A H 0.1565 0.7187 0.0792 0.080 Uiso 1 1 calc R . .
N12 N 0.2708(3) 0.3931(3) -0.2031(2) 0.0663(16) Uani 1 1 d . . .
H12A H 0.3006 0.3643 -0.1798 0.080 Uiso 1 1 calc R . .
O1 O 0.6086(3) 0.6587(2) 0.1060(2) 0.0844(16) Uani 1 1 d . . .
O2 O 0.5466(3) 0.7568(3) 0.0757(3) 0.120(2) Uani 1 1 d . . .
O3 O 0.3119(4) 0.1370(3) 0.0460(4) 0.142(3) Uani 1 1 d . . .
O4 O 0.1984(4) 0.1182(3) -0.0218(3) 0.120(2) Uani 1 1 d . . .
O5 O 0.3211(4) 0.4882(4) 0.3138(2) 0.115(2) Uani 1 1 d . . .
O6 O 0.4287(4) 0.5430(4) 0.3228(2) 0.119(2) Uani 1 1 d . . .
O7 O -0.1310(3) 0.3605(2) -0.1280(2) 0.0669(13) Uani 1 1 d . . .
O8 O -0.1151(3) 0.3766(3) -0.21807(19) 0.0780(15) Uani 1 1 d . . .
O9 O 0.1659(6) 0.8426(3) 0.0102(3) 0.151(3) Uani 1 1 d . . .
O10 O 0.1574(5) 0.8283(3) 0.1008(3) 0.123(2) Uani 1 1 d . . .
O11 O 0.2146(5) 0.4154(3) -0.3007(3) 0.130(3) Uani 1 1 d . . .
O12 O 0.2721(4) 0.3162(3) -0.2684(2) 0.104(2) Uani 1 1 d . . .
O13 O 0.4614(8) 0.6133(7) 0.2039(5) 0.230(4) Uani 1 1 d DU . .
O14 O 0.0918(4) 0.2457(3) 0.4134(3) 0.112(2) Uani 1 1 d . . .
O15 O 0.3558(5) 0.7459(4) -0.0062(4) 0.157(3) Uani 1 1 d . . .
H15 H 0.3698 0.7488 -0.0357 0.235 Uiso 1 1 calc R . .
O16 O 0.0413(5) 0.0414(7) 0.2764(4) 0.185(4) Uani 1 1 d D . .
H16A H 0.0867 0.0324 0.2844 0.278 Uiso 1 1 calc R . .
C1 C 0.3846(4) 0.5798(3) 0.0276(3) 0.0515(16) Uani 1 1 d . . .
H1 H 0.3513 0.6156 0.0128 0.062 Uiso 1 1 calc R . .
C2 C 0.4615(4) 0.5941(3) 0.0514(3) 0.0566(17) Uani 1 1 d . . .
C3 C 0.5111(4) 0.5405(4) 0.0725(3) 0.0648(19) Uani 1 1 d . . .
H3 H 0.5632 0.5479 0.0891 0.078 Uiso 1 1 calc R . .
C4 C 0.4815(4) 0.4760(3) 0.0682(3) 0.0608(18) Uani 1 1 d . . .
H4 H 0.5142 0.4395 0.0817 0.073 Uiso 1 1 calc R . .
C5 C 0.4047(4) 0.4646(3) 0.0445(3) 0.0476(15) Uani 1 1 d . . .
C6 C 0.3674(4) 0.3986(3) 0.0370(2) 0.0499(16) Uani 1 1 d . . .
C7 C 0.4043(4) 0.3373(3) 0.0511(3) 0.0649(19) Uani 1 1 d . . .
H7 H 0.4568 0.3363 0.0690 0.078 Uiso 1 1 calc R . .
C8 C 0.3640(4) 0.2770(3) 0.0388(3) 0.072(2) Uani 1 1 d . . .
H8 H 0.3888 0.2356 0.0492 0.086 Uiso 1 1 calc R . .
C9 C 0.2867(4) 0.2791(3) 0.0110(3) 0.0557(17) Uani 1 1 d . . .
C10 C 0.2520(4) 0.3419(3) -0.0005(2) 0.0488(16) Uani 1 1 d . . .
H10 H 0.1993 0.3436 -0.0176 0.059 Uiso 1 1 calc R . .
C11 C 0.5513(5) 0.6898(4) 0.0810(4) 0.080(2) Uani 1 1 d . . .
C12 C 0.6166(6) 0.7976(5) 0.1035(5) 0.120(3) Uani 1 1 d . . .
H12 H 0.6626 0.7736 0.1025 0.144 Uiso 1 1 calc R . .
C13 C 0.6062(8) 0.8621(6) 0.0694(6) 0.165(5) Uani 1 1 d . . .
H13A H 0.5589 0.8829 0.0689 0.248 Uiso 1 1 calc R . .
H13B H 0.6053 0.8528 0.0296 0.248 Uiso 1 1 calc R . .
H13C H 0.6476 0.8923 0.0879 0.248 Uiso 1 1 calc R . .
C14 C 0.6142(9) 0.8047(7) 0.1622(5) 0.179(6) Uani 1 1 d . . .
H14A H 0.5735 0.8348 0.1625 0.268 Uiso 1 1 calc R . .
H14B H 0.6618 0.8229 0.1869 0.268 Uiso 1 1 calc R . .
H14C H 0.6058 0.7611 0.1771 0.268 Uiso 1 1 calc R . .
C15 C 0.2550(6) 0.1570(4) 0.0082(4) 0.100(3) Uani 1 1 d . . .
C16 C 0.1987(8) 0.0448(5) -0.0071(8) 0.171(6) Uani 1 1 d U . .
H16 H 0.2232 0.0369 0.0354 0.206 Uiso 1 1 calc R . .
C17 C 0.2407(11) 0.0131(8) -0.0419(9) 0.231(8) Uani 1 1 d U . .
H17A H 0.2416 -0.0351 -0.0360 0.346 Uiso 1 1 calc R . .
H17B H 0.2919 0.0302 -0.0299 0.346 Uiso 1 1 calc R . .
H17C H 0.2165 0.0231 -0.0831 0.346 Uiso 1 1 calc R . .
C18 C 0.1192(9) 0.0219(7) -0.0262(9) 0.238(10) Uani 1 1 d . . .
H18A H 0.0938 0.0386 -0.0654 0.357 Uiso 1 1 calc R . .
H18B H 0.0941 0.0389 0.0007 0.357 Uiso 1 1 calc R . .
H18C H 0.1178 -0.0268 -0.0264 0.357 Uiso 1 1 calc R . .
C19 C 0.2969(4) 0.5089(3) 0.1307(3) 0.0521(17) Uani 1 1 d . . .
H19 H 0.3415 0.5277 0.1272 0.062 Uiso 1 1 calc R . .
C20 C 0.2909(4) 0.5009(3) 0.1874(3) 0.0547(17) Uani 1 1 d . . .
C21 C 0.2245(4) 0.4727(3) 0.1923(3) 0.0642(19) Uani 1 1 d . . .
H21 H 0.2186 0.4661 0.2294 0.077 Uiso 1 1 calc R . .
C22 C 0.1675(4) 0.4544(3) 0.1418(3) 0.0567(17) Uani 1 1 d . . .
H22 H 0.1224 0.4358 0.1444 0.068 Uiso 1 1 calc R . .
C23 C 0.1774(4) 0.4639(3) 0.0863(2) 0.0451(15) Uani 1 1 d . . .
C24 C 0.1188(3) 0.4475(3) 0.0296(2) 0.0436(15) Uani 1 1 d . . .
C25 C 0.0482(4) 0.4216(3) 0.0237(3) 0.0547(17) Uani 1 1 d . . .
H25 H 0.0347 0.4122 0.0574 0.066 Uiso 1 1 calc R . .
C26 C -0.0036(4) 0.4090(3) -0.0315(3) 0.0548(17) Uani 1 1 d . . .
H26 H -0.0515 0.3910 -0.0353 0.066 Uiso 1 1 calc R . .
C27 C 0.0182(4) 0.4240(3) -0.0809(3) 0.0497(16) Uani 1 1 d . . .
C28 C 0.0903(4) 0.4498(3) -0.0722(3) 0.0470(15) Uani 1 1 d . . .
H28 H 0.1045 0.4600 -0.1055 0.056 Uiso 1 1 calc R . .
C29 C 0.3637(5) 0.5156(4) 0.2922(3) 0.075(2) Uani 1 1 d . . .
C30 C 0.4508(8) 0.5410(8) 0.3878(4) 0.156(5) Uani 1 1 d U . .
H30 H 0.4169 0.5124 0.4021 0.187 Uiso 1 1 calc R . .
C31 C 0.5300(9) 0.5187(8) 0.4097(6) 0.207(7) Uani 1 1 d U . .
H31A H 0.5366 0.4794 0.3879 0.311 Uiso 1 1 calc R . .
H31B H 0.5428 0.5074 0.4510 0.311 Uiso 1 1 calc R . .
H31C H 0.5627 0.5545 0.4047 0.311 Uiso 1 1 calc R . .
C32 C 0.4479(12) 0.6124(10) 0.4041(6) 0.260(8) Uani 1 1 d U . .
H32A H 0.4979 0.6319 0.4132 0.389 Uiso 1 1 calc R . .
H32B H 0.4306 0.6155 0.4381 0.389 Uiso 1 1 calc R . .
H32C H 0.4134 0.6365 0.3715 0.389 Uiso 1 1 calc R . .
C33 C -0.0951(4) 0.3815(3) -0.1585(3) 0.0619(19) Uani 1 1 d . . .
C34 C -0.1835(5) 0.3361(4) -0.2484(3) 0.086(2) Uani 1 1 d . . .
H34 H -0.2241 0.3465 -0.2313 0.103 Uiso 1 1 calc R . .
C35 C -0.2066(7) 0.3604(6) -0.3118(4) 0.142(4) Uani 1 1 d . . .
H35A H -0.2127 0.4088 -0.3127 0.213 Uiso 1 1 calc R . .
H35B H -0.2539 0.3395 -0.3339 0.213 Uiso 1 1 calc R . .
H35C H -0.1678 0.3484 -0.3291 0.213 Uiso 1 1 calc R . .
C36 C -0.1648(6) 0.2626(5) -0.2407(4) 0.115(3) Uani 1 1 d . . .
H36A H -0.1254 0.2522 -0.2578 0.173 Uiso 1 1 calc R . .
H36B H -0.2095 0.2364 -0.2601 0.173 Uiso 1 1 calc R . .
H36C H -0.1474 0.2517 -0.1992 0.173 Uiso 1 1 calc R . .
C37 C 0.1982(3) 0.6316(3) 0.0203(3) 0.0458(15) Uani 1 1 d . . .
H37 H 0.2069 0.6178 0.0593 0.055 Uiso 1 1 calc R . .
C38 C 0.1731(4) 0.6967(3) 0.0045(3) 0.0536(16) Uani 1 1 d . . .
C39 C 0.1584(5) 0.7164(4) -0.0541(3) 0.078(2) Uani 1 1 d . . .
H39 H 0.1397 0.7596 -0.0664 0.093 Uiso 1 1 calc R . .
C40 C 0.1720(5) 0.6714(3) -0.0931(3) 0.078(2) Uani 1 1 d . . .
H40 H 0.1627 0.6842 -0.1325 0.094 Uiso 1 1 calc R . .
C41 C 0.1990(4) 0.6074(3) -0.0754(3) 0.0539(17) Uani 1 1 d . . .
C42 C 0.2165(4) 0.5550(3) -0.1131(3) 0.0552(17) Uani 1 1 d . . .
C43 C 0.2084(5) 0.5625(4) -0.1729(3) 0.082(2) Uani 1 1 d . . .
H43 H 0.1907 0.6033 -0.1920 0.098 Uiso 1 1 calc R . .
C44 C 0.2264(5) 0.5105(4) -0.2037(3) 0.079(2) Uani 1 1 d . . .
H44 H 0.2214 0.5159 -0.2436 0.095 Uiso 1 1 calc R . .
C45 C 0.2515(4) 0.4507(3) -0.1760(3) 0.0537(17) Uani 1 1 d . . .
C46 C 0.2598(3) 0.4458(3) -0.1163(3) 0.0479(16) Uani 1 1 d . . .
H46 H 0.2784 0.4055 -0.0969 0.058 Uiso 1 1 calc R . .
C47 C 0.1627(6) 0.8059(4) 0.0497(4) 0.095(3) Uani 1 1 d . . .
C48 C 0.1661(11) 0.9021(5) 0.1131(5) 0.152(6) Uani 1 1 d . . .
H48 H 0.1525 0.9277 0.0759 0.183 Uiso 1 1 calc R . .
C49 C 0.1157(9) 0.9191(7) 0.1458(7) 0.208(8) Uani 1 1 d . . .
H49A H 0.0657 0.9019 0.1256 0.311 Uiso 1 1 calc R . .
H49B H 0.1134 0.9675 0.1493 0.311 Uiso 1 1 calc R . .
H49C H 0.1341 0.8993 0.1847 0.311 Uiso 1 1 calc R . .
C50 C 0.2506(10) 0.9150(7) 0.1494(8) 0.209(8) Uani 1 1 d . . .
H50A H 0.2595 0.9630 0.1542 0.313 Uiso 1 1 calc R . .
H50B H 0.2830 0.8960 0.1288 0.313 Uiso 1 1 calc R . .
H50C H 0.2616 0.8941 0.1877 0.313 Uiso 1 1 calc R . .
C51 C 0.2485(6) 0.3776(4) -0.2610(4) 0.085(2) Uani 1 1 d . . .
C52 C 0.2559(11) 0.2892(7) -0.3290(5) 0.172(5) Uani 1 1 d U . .
H52 H 0.2589 0.3229 -0.3586 0.206 Uiso 1 1 calc R . .
C53 C 0.1803(13) 0.2560(9) -0.3416(7) 0.255(9) Uani 1 1 d U . .
H53A H 0.1566 0.2706 -0.3131 0.382 Uiso 1 1 calc R . .
H53B H 0.1868 0.2076 -0.3393 0.382 Uiso 1 1 calc R . .
H53C H 0.1487 0.2683 -0.3807 0.382 Uiso 1 1 calc R . .
C54 C 0.3034(11) 0.2283(8) -0.3264(6) 0.211(6) Uani 1 1 d U . .
H54A H 0.2955 0.1970 -0.2979 0.317 Uiso 1 1 calc R . .
H54B H 0.3562 0.2412 -0.3147 0.317 Uiso 1 1 calc R . .
H54C H 0.2895 0.2072 -0.3647 0.317 Uiso 1 1 calc R . .
C55 C 0.3542(12) 0.7002(10) 0.1672(9) 0.269(8) Uani 1 1 d DU . .
H55A H 0.3398 0.6702 0.1337 0.404 Uiso 1 1 calc R . .
H55B H 0.3517 0.7463 0.1537 0.404 Uiso 1 1 calc R . .
H55C H 0.3201 0.6943 0.1901 0.404 Uiso 1 1 calc R . .
C56 C 0.4365(12) 0.6839(11) 0.2061(9) 0.250(6) Uani 1 1 d DU . .
H56A H 0.4710 0.7134 0.1941 0.300 Uiso 1 1 calc R . .
H56B H 0.4411 0.6948 0.2469 0.300 Uiso 1 1 calc R . .
C57 C 0.5410(11) 0.6017(10) 0.2371(8) 0.234(6) Uani 1 1 d DU . .
H57A H 0.5527 0.6169 0.2778 0.281 Uiso 1 1 calc R . .
H57B H 0.5745 0.6245 0.2188 0.281 Uiso 1 1 calc R . .
C58 C 0.5478(11) 0.5235(10) 0.2336(8) 0.239(7) Uani 1 1 d DU . .
H58A H 0.4977 0.5037 0.2213 0.359 Uiso 1 1 calc R . .
H58B H 0.5761 0.5061 0.2720 0.359 Uiso 1 1 calc R . .
H58C H 0.5736 0.5121 0.2056 0.359 Uiso 1 1 calc R . .
C59 C 0.1464(10) 0.2246(9) 0.3366(6) 0.205(8) Uani 1 1 d . . .
H59A H 0.1881 0.2562 0.3469 0.307 Uiso 1 1 calc R . .
H59B H 0.1319 0.2149 0.2950 0.307 Uiso 1 1 calc R . .
H59C H 0.1618 0.1834 0.3587 0.307 Uiso 1 1 calc R . .
C60 C 0.0839(10) 0.2530(7) 0.3504(5) 0.160(6) Uani 1 1 d . . .
H60A H 0.0373 0.2309 0.3269 0.192 Uiso 1 1 calc R . .
H60B H 0.0798 0.3008 0.3401 0.192 Uiso 1 1 calc R . .
C61 C 0.0296(7) 0.2758(7) 0.4290(7) 0.151(5) Uani 1 1 d . . .
H61A H -0.0167 0.2503 0.4106 0.181 Uiso 1 1 calc R . .
H61B H 0.0217 0.3219 0.4140 0.181 Uiso 1 1 calc R . .
C62 C 0.0454(9) 0.2764(8) 0.4935(7) 0.182(6) Uani 1 1 d . . .
H62A H 0.0649 0.2329 0.5095 0.273 Uiso 1 1 calc R . .
H62B H -0.0008 0.2858 0.5025 0.273 Uiso 1 1 calc R . .
H62C H 0.0825 0.3108 0.5108 0.273 Uiso 1 1 calc R . .
C63 C 0.3563(12) 0.8179(9) 0.0216(12) 0.326(15) Uani 1 1 d . . .
H63A H 0.3789 0.8152 0.0638 0.489 Uiso 1 1 calc R . .
H63B H 0.3050 0.8343 0.0123 0.489 Uiso 1 1 calc R . .
H63C H 0.3855 0.8485 0.0057 0.489 Uiso 1 1 calc R . .
C64 C 0.0103(15) 0.0701(17) 0.2114(9) 0.46(3) Uani 1 1 d D . .
H64A H -0.0435 0.0621 0.1958 0.686 Uiso 1 1 calc R . .
H64B H 0.0356 0.0477 0.1869 0.686 Uiso 1 1 calc R . .
H64C H 0.0201 0.1180 0.2118 0.686 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
N1 Fe1 N10 91.52(19) . . ?
N1 Fe1 N6 172.95(19) . . ?
N10 Fe1 N6 94.20(19) . . ?
N1 Fe1 N9 94.66(19) . . ?
N10 Fe1 N9 81.49(19) . . ?
N6 Fe1 N9 90.27(18) . . ?
N1 Fe1 N2 81.3(2) . . ?
N10 Fe1 N2 94.50(19) . . ?
N6 Fe1 N2 94.11(19) . . ?
N9 Fe1 N2 174.3(2) . . ?
N1 Fe1 N5 93.0(2) . . ?
N10 Fe1 N5 175.0(2) . . ?
N6 Fe1 N5 81.4(2) . . ?
N9 Fe1 N5 96.16(18) . . ?
N2 Fe1 N5 88.14(18) . . ?
F1 B1 F2 108.7(11) . . ?
F1 B1 F4 109.2(11) . . ?
F2 B1 F4 113.1(12) . . ?
F1 B1 F3 111.8(12) . . ?
F2 B1 F3 108.4(12) . . ?
F4 B1 F3 105.7(11) . . ?
F7 B2 F5 112.3(12) . . ?
F7 B2 F6 110.2(12) . . ?
F5 B2 F6 111.7(11) . . ?
F7 B2 F8 100.7(11) . . ?
F5 B2 F8 112.1(12) . . ?
F6 B2 F8 109.2(12) . . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Fe1 126.6(4) . . ?
C5 N1 Fe1 115.2(4) . . ?
C10 N2 C6 118.9(5) . . ?
C10 N2 Fe1 126.5(4) . . ?
C6 N2 Fe1 114.7(4) . . ?
C11 N3 C2 126.7(6) . . ?
C15 N4 C9 128.9(6) . . ?
C19 N5 C23 117.7(5) . . ?
C19 N5 Fe1 127.5(4) . . ?
C23 N5 Fe1 114.7(4) . . ?
C28 N6 C24 117.3(5) . . ?
C28 N6 Fe1 127.3(4) . . ?
C24 N6 Fe1 115.4(4) . . ?
C29 N7 C20 127.8(7) . . ?
C33 N8 C27 126.7(6) . . ?
C37 N9 C41 118.7(5) . . ?
C37 N9 Fe1 126.1(4) . . ?
C41 N9 Fe1 115.3(4) . . ?
C46 N10 C42 118.5(5) . . ?
C46 N10 Fe1 126.4(4) . . ?
C42 N10 Fe1 115.0(4) . . ?
C47 N11 C38 127.1(6) . . ?
C51 N12 C45 127.8(6) . . ?
C11 O2 C12 118.3(7) . . ?
C15 O4 C16 119.7(8) . . ?
C29 O6 C30 118.5(8) . . ?
C33 O8 C34 117.4(6) . . ?
C47 O10 C48 118.4(8) . . ?
C51 O12 C52 119.2(8) . . ?
C57 O13 C56 113.8(15) . . ?
C61 O14 C60 112.9(10) . . ?
N1 C1 C2 123.6(6) . . ?
C1 C2 C3 118.1(6) . . ?
C1 C2 N3 116.4(6) . . ?
C3 C2 N3 125.5(6) . . ?
C4 C3 C2 118.4(6) . . ?
C5 C4 C3 121.2(6) . . ?
N1 C5 C4 120.6(5) . . ?
N1 C5 C6 113.5(5) . . ?
C4 C5 C6 125.9(6) . . ?
N2 C6 C7 120.2(6) . . ?
N2 C6 C5 114.6(5) . . ?
C7 C6 C5 125.1(6) . . ?
C6 C7 C8 120.6(7) . . ?
C9 C8 C7 119.0(6) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 N4 125.0(6) . . ?
C10 C9 N4 116.9(6) . . ?
N2 C10 C9 123.1(6) . . ?
O1 C11 O2 125.0(7) . . ?
O1 C11 N3 126.3(7) . . ?
O2 C11 N3 108.7(7) . . ?
C14 C12 C13 114.5(10) . . ?
C14 C12 O2 101.6(10) . . ?
C13 C12 O2 105.9(8) . . ?
O3 C15 O4 124.9(8) . . ?
O3 C15 N4 124.7(8) . . ?
O4 C15 N4 110.4(8) . . ?
C17 C16 C18 110.8(16) . . ?
C17 C16 O4 104.4(14) . . ?
C18 C16 O4 107.3(10) . . ?
N5 C19 C20 123.8(6) . . ?
C21 C20 N7 125.7(6) . . ?
C21 C20 C19 117.8(6) . . ?
N7 C20 C19 116.5(6) . . ?
C22 C21 C20 119.3(6) . . ?
C21 C22 C23 119.7(6) . . ?
N5 C23 C22 121.6(5) . . ?
N5 C23 C24 114.7(5) . . ?
C22 C23 C24 123.6(6) . . ?
N6 C24 C25 121.1(5) . . ?
N6 C24 C23 113.3(5) . . ?
C25 C24 C23 125.6(6) . . ?
C24 C25 C26 121.4(6) . . ?
C25 C26 C27 117.8(6) . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 N8 116.7(6) . . ?
C26 C27 N8 125.0(6) . . ?
N6 C28 C27 124.0(6) . . ?
O5 C29 O6 124.1(7) . . ?
O5 C29 N7 125.7(7) . . ?
O6 C29 N7 110.2(8) . . ?
C31 C30 C32 108.1(12) . . ?
C31 C30 O6 107.5(12) . . ?
C32 C30 O6 103.3(11) . . ?
O7 C33 O8 126.0(7) . . ?
O7 C33 N8 126.4(6) . . ?
O8 C33 N8 107.5(7) . . ?
O8 C34 C36 109.7(7) . . ?
O8 C34 C35 104.2(7) . . ?
C36 C34 C35 114.5(8) . . ?
N9 C37 C38 122.4(5) . . ?
C37 C38 C39 118.5(6) . . ?
C37 C38 N11 117.3(6) . . ?
C39 C38 N11 124.2(6) . . ?
C40 C39 C38 118.7(6) . . ?
C39 C40 C41 121.1(6) . . ?
N9 C41 C40 120.5(6) . . ?
N9 C41 C42 113.5(5) . . ?
C40 C41 C42 125.9(6) . . ?
N10 C42 C43 120.2(6) . . ?
N10 C42 C41 114.6(5) . . ?
C43 C42 C41 125.2(6) . . ?
C44 C43 C42 120.3(6) . . ?
C43 C44 C45 119.8(6) . . ?
C44 C45 C46 118.0(6) . . ?
C44 C45 N12 125.1(6) . . ?
C46 C45 N12 116.9(5) . . ?
N10 C46 C45 123.2(5) . . ?
O9 C47 O10 123.4(8) . . ?
O9 C47 N11 126.3(8) . . ?
O10 C47 N11 110.4(8) . . ?
C49 C48 O10 106.9(12) . . ?
C49 C48 C50 112.0(11) . . ?
O10 C48 C50 107.4(11) . . ?
O11 C51 O12 124.9(8) . . ?
O11 C51 N12 125.3(8) . . ?
O12 C51 N12 109.7(7) . . ?
O12 C52 C54 108.4(11) . . ?
O12 C52 C53 104.3(13) . . ?
C54 C52 C53 99.2(14) . . ?
O13 C56 C55 115.8(18) . . ?
O13 C57 C58 102.2(15) . . ?
C59 C60 O14 111.7(12) . . ?
O14 C61 C62 110.9(11) . . ?
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 N1 1.964(5) . ?
Fe1 N10 1.967(5) . ?
Fe1 N6 1.970(5) . ?
Fe1 N9 1.971(4) . ?
Fe1 N2 1.974(5) . ?
Fe1 N5 1.982(5) . ?
B1 F1 1.313(13) . ?
B1 F2 1.315(13) . ?
B1 F4 1.321(13) . ?
B1 F3 1.346(13) . ?
B2 F7 1.283(13) . ?
B2 F5 1.290(12) . ?
B2 F6 1.308(12) . ?
B2 F8 1.325(13) . ?
N1 C1 1.336(7) . ?
N1 C5 1.363(7) . ?
N2 C10 1.345(7) . ?
N2 C6 1.353(7) . ?
N3 C11 1.347(9) . ?
N3 C2 1.408(8) . ?
N4 C15 1.340(9) . ?
N4 C9 1.401(8) . ?
N5 C19 1.345(7) . ?
N5 C23 1.348(7) . ?
N6 C28 1.341(7) . ?
N6 C24 1.363(7) . ?
N7 C29 1.332(9) . ?
N7 C20 1.391(8) . ?
N8 C33 1.359(9) . ?
N8 C27 1.395(7) . ?
N9 C37 1.350(7) . ?
N9 C41 1.354(7) . ?
N10 C46 1.336(7) . ?
N10 C42 1.348(7) . ?
N11 C47 1.324(9) . ?
N11 C38 1.399(8) . ?
N12 C51 1.340(9) . ?
N12 C45 1.406(8) . ?
O1 C11 1.207(9) . ?
O2 C11 1.326(9) . ?
O2 C12 1.490(11) . ?
O3 C15 1.214(9) . ?
O4 C15 1.310(10) . ?
O4 C16 1.487(12) . ?
O5 C29 1.195(9) . ?
O6 C29 1.310(9) . ?
O6 C30 1.469(11) . ?
O7 C33 1.198(8) . ?
O8 C33 1.349(8) . ?
O8 C34 1.478(8) . ?
O9 C47 1.201(9) . ?
O10 C47 1.323(9) . ?
O10 C48 1.482(10) . ?
O11 C51 1.210(9) . ?
O12 C51 1.316(9) . ?
O12 C52 1.475(11) . ?
O13 C57 1.454(15) . ?
O13 C56 1.47(2) . ?
O14 C61 1.440(13) . ?
O14 C60 1.464(12) . ?
O15 C63 1.57(2) . ?
O16 C64 1.575(18) . ?
C1 C2 1.384(9) . ?
C2 C3 1.384(9) . ?
C3 C4 1.373(9) . ?
C4 C5 1.371(9) . ?
C5 C6 1.457(8) . ?
C6 C7 1.376(8) . ?
C7 C8 1.384(9) . ?
C8 C9 1.373(9) . ?
C9 C10 1.381(8) . ?
C12 C14 1.415(14) . ?
C12 C13 1.487(14) . ?
C16 C17 1.44(2) . ?
C16 C18 1.466(18) . ?
C19 C20 1.394(9) . ?
C20 C21 1.384(9) . ?
C21 C22 1.374(8) . ?
C22 C23 1.400(8) . ?
C23 C24 1.475(8) . ?
C24 C25 1.366(8) . ?
C25 C26 1.380(8) . ?
C26 C27 1.388(8) . ?
C27 C28 1.380(8) . ?
C30 C31 1.458(19) . ?
C30 C32 1.463(19) . ?
C34 C36 1.486(11) . ?
C34 C35 1.510(11) . ?
C37 C38 1.376(8) . ?
C38 C39 1.387(9) . ?
C39 C40 1.363(9) . ?
C40 C41 1.373(9) . ?
C41 C42 1.468(8) . ?
C42 C43 1.388(9) . ?
C43 C44 1.358(9) . ?
C44 C45 1.360(9) . ?
C45 C46 1.379(8) . ?
C48 C49 1.426(19) . ?
C48 C50 1.550(19) . ?
C52 C54 1.476(18) . ?
C52 C53 1.48(2) . ?
C55 C56 1.544(16) . ?
C57 C58 1.551(16) . ?
C59 C60 1.412(18) . ?
C61 C62 1.469(15) . ?
