#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339114.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_4339114
loop_
_publ_author_name
'Clemente-León, Miguel'
'Coronado, Eugenio'
'Giménez-López, M Carmen'
'Romero, Francisco M.'
_publ_section_title
;
 Structural, thermal, and magnetic study of solvation processes in
 spin-crossover [Fe(bpp)(2)][Cr(L)(ox)(2)](2).nH(2)O complexes.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11266
_journal_page_last               11276
_journal_paper_doi               10.1021/ic700910n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56.5 H34 Cr2 Fe N14 O24'
_chemical_formula_weight         1452.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 98.127(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5480(5)
_cell_length_b                   20.5200(8)
_cell_length_c                   21.4760(7)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.213
_cell_measurement_theta_min      0.998
_cell_volume                     6783.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;

HKL Denzo and Scalepack (Otwinowski & Minor 1997)

;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14726
_diffrn_reflns_theta_full        22.20
_diffrn_reflns_theta_max         22.20
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.360
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1892P)²+4.8172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                5540
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700910n-file004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C56.50 H34 Cr2 Fe N14 O24'
_cod_database_code               4339114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Fe1 Fe -0.20281(7) 0.13913(7) 0.31303(5) 0.029(4) Uani 1 1 d .
Cr1 Cr -0.22510(8) 0.36103(8) 0.50922(6) 0.034(4) Uani 1 1 d .
Cr2 Cr -0.20743(9) 0.42591(8) 0.08843(6) 0.037(4) Uani 1 1 d .
O1 O -0.3436(4) 0.3893(3) 0.4789(3) 0.040(4) Uani 1 1 d .
O2 O -0.2516(3) 0.2939(3) 0.4445(3) 0.038(4) Uani 1 1 d .
O3 O -0.4631(4) 0.3547(4) 0.4173(3) 0.049(4) Uani 1 1 d .
O4 O -0.3692(4) 0.2421(3) 0.3966(3) 0.039(4) Uani 1 1 d .
O5 O -0.2594(4) 0.2978(3) 0.5694(3) 0.040(4) Uani 1 1 d .
O6 O -0.2130(4) 0.4192(3) 0.5829(3) 0.035(4) Uani 1 1 d .
O7 O -0.2942(5) 0.2926(4) 0.6667(3) 0.059(4) Uani 1 1 d .
O8 O -0.2359(5) 0.4197(4) 0.6836(3) 0.052(4) Uani 1 1 d .
O9 O -0.2789(4) 0.3495(3) 0.0992(3) 0.040(4) Uani 1 1 d .
O10 O -0.1151(4) 0.3614(3) 0.0906(3) 0.041(4) Uani 1 1 d .
O11 O -0.2656(4) 0.2427(4) 0.1240(3) 0.041(4) Uani 1 1 d .
O12 O -0.0917(4) 0.2541(4) 0.1093(3) 0.047(4) Uani 1 1 d .
O13 O -0.1832(4) 0.4417(4) 0.1782(3) 0.045(4) Uani 1 1 d .
O14 O -0.3044(4) 0.4860(4) 0.0933(3) 0.047(4) Uani 1 1 d .
O15 O -0.2461(6) 0.4851(5) 0.2567(4) 0.075(5) Uani 1 1 d .
O16 O -0.3702(5) 0.5387(5) 0.1644(4) 0.071(4) Uani 1 1 d .
C1 C -0.1066(6) 0.0980(5) 0.1333(4) 0.043(4) Uani 1 1 d .
H1 H -0.0971 0.1054 0.0921 0.050 Uiso 1 1 calc .
C2 C -0.0732(6) 0.0488(6) 0.1702(5) 0.045(5) Uani 1 1 d .
H2 H -0.0364 0.0161 0.1599 0.050 Uiso 1 1 calc .
C3 C -0.1054(6) 0.0570(5) 0.2273(4) 0.035(4) Uani 1 1 d .
C4 C -0.0915(6) 0.0225(5) 0.2876(4) 0.036(4) Uani 1 1 d .
C5 C -0.0459(7) -0.0360(5) 0.2984(5) 0.048(5) Uani 1 1 d .
H5 H -0.0219 -0.0568 0.2665 0.050 Uiso 1 1 calc .
C6 C -0.0376(7) -0.0620(5) 0.3592(5) 0.053(5) Uani 1 1 d .
H6 H -0.0091 -0.1015 0.3676 0.050 Uiso 1 1 calc .
C7 C -0.0708(6) -0.0303(5) 0.4066(4) 0.041(4) Uani 1 1 d .
H7 H -0.0641 -0.0471 0.4473 0.050 Uiso 1 1 calc .
C8 C -0.1149(5) 0.0278(5) 0.3922(4) 0.031(4) Uani 1 1 d .
C9 C -0.1474(5) 0.0719(5) 0.4387(4) 0.032(4) Uani 1 1 d .
C10 C -0.1373(6) 0.0702(5) 0.5039(4) 0.040(5) Uani 1 1 d .
H10 H -0.1142 0.0366 0.5302 0.050 Uiso 1 1 calc .
C11 C -0.1689(6) 0.1289(6) 0.5211(4) 0.042(5) Uani 1 1 d .
H11 H -0.1708 0.1433 0.5619 0.050 Uiso 1 1 calc .
C12 C -0.4463(6) 0.0266(5) 0.2601(4) 0.038(4) Uani 1 1 d .
H12 H -0.4817 -0.0101 0.2551 0.050 Uiso 1 1 calc .
C13 C -0.4686(5) 0.0879(6) 0.2418(4) 0.039(5) Uani 1 1 d .
H13 H -0.5227 0.1017 0.2221 0.050 Uiso 1 1 calc .
C14 C -0.3944(5) 0.1270(5) 0.2585(4) 0.029(4) Uani 1 1 d .
C15 C -0.3770(5) 0.1962(5) 0.2538(4) 0.035(4) Uani 1 1 d .
C16 C -0.4373(5) 0.2453(6) 0.2310(4) 0.040(5) Uani 1 1 d .
H16 H -0.4943 0.2342 0.2153 0.050 Uiso 1 1 calc .
C17 C -0.4117(6) 0.3083(6) 0.2323(4) 0.044(5) Uani 1 1 d .
H17 H -0.4511 0.3405 0.2170 0.050 Uiso 1 1 calc .
C18 C -0.3271(6) 0.3251(5) 0.2562(4) 0.040(4) Uani 1 1 d .
H18 H -0.3097 0.3685 0.2581 0.050 Uiso 1 1 calc .
C19 C -0.2685(5) 0.2755(5) 0.2775(4) 0.031(4) Uani 1 1 d .
C20 C -0.1789(5) 0.2843(5) 0.3050(4) 0.030(4) Uani 1 1 d .
C21 C -0.1258(6) 0.3403(5) 0.3168(4) 0.037(4) Uani 1 1 d .
H21 H -0.1403 0.3833 0.3063 0.050 Uiso 1 1 calc .
C22 C -0.0479(6) 0.3170(5) 0.3472(4) 0.034(4) Uani 1 1 d .
H22 H 0.0011 0.3417 0.3613 0.050 Uiso 1 1 calc .
C23 C -0.3868(5) 0.3487(5) 0.4412(4) 0.037(4) Uani 1 1 d .
C24 C -0.3354(5) 0.2883(5) 0.4249(4) 0.032(4) Uani 1 1 d .
C25 C -0.2662(6) 0.3227(5) 0.6239(5) 0.042(5) Uani 1 1 d .
C26 C -0.2370(5) 0.3925(5) 0.6324(4) 0.039(4) Uani 1 1 d .
C27 C -0.2133(6) 0.4752(5) 0.4175(4) 0.042(4) Uani 1 1 d .
H27 H -0.2735 0.4777 0.4134 0.050 Uiso 1 1 calc .
C28 C -0.1692(7) 0.5199(5) 0.3858(5) 0.050(5) Uani 1 1 d .
H28 H -0.1996 0.5528 0.3625 0.050 Uiso 1 1 calc .
C29 C -0.0816(7) 0.5159(5) 0.3886(4) 0.045(5) Uani 1 1 d .
H29 H -0.0522 0.5454 0.3664 0.050 Uiso 1 1 calc .
C30 C -0.0354(6) 0.4669(5) 0.4253(4) 0.038(4) Uani 1 1 d .
C31 C -0.0846(6) 0.4248(5) 0.4577(4) 0.034(4) Uani 1 1 d .
C32 C -0.0424(6) 0.3731(5) 0.4962(4) 0.035(4) Uani 1 1 d .
C33 C 0.0476(5) 0.3646(5) 0.5017(4) 0.034(4) Uani 1 1 d .
C34 C 0.0826(6) 0.3138(5) 0.5407(5) 0.047(5) Uani 1 1 d .
H34 H 0.1422 0.3064 0.5462 0.050 Uiso 1 1 calc .
C35 C 0.0318(7) 0.2762(6) 0.5699(5) 0.054(5) Uani 1 1 d .
H35 H 0.0556 0.2416 0.5946 0.050 Uiso 1 1 calc .
C36 C -0.0588(6) 0.2884(5) 0.5635(5) 0.042(5) Uani 1 1 d .
H36 H -0.0931 0.2629 0.5860 0.050 Uiso 1 1 calc .
C37 C 0.0572(6) 0.4581(6) 0.4328(4) 0.046(5) Uani 1 1 d .
H37 H 0.0913 0.4867 0.4132 0.050 Uiso 1 1 calc .
C38 C 0.0955(6) 0.4083(6) 0.4682(4) 0.044(5) Uani 1 1 d .
H38 H 0.1552 0.4025 0.4706 0.050 Uiso 1 1 calc .
C39 C -0.2363(6) 0.2958(6) 0.1099(4) 0.037(4) Uani 1 1 d .
C40 C -0.1379(6) 0.3030(6) 0.1029(4) 0.038(5) Uani 1 1 d .
C41 C -0.2410(7) 0.4756(6) 0.2009(5) 0.051(5) Uani 1 1 d .
C42 C -0.3122(7) 0.5042(6) 0.1506(5) 0.049(5) Uani 1 1 d .
C43 C -0.2873(6) 0.3846(6) -0.0457(5) 0.050(5) Uani 1 1 d .
H43 H -0.3165 0.3518 -0.0274 0.050 Uiso 1 1 calc .
C44 C -0.3002(7) 0.3915(6) -0.1106(5) 0.056(5) Uani 1 1 d .
H44 H -0.3361 0.3624 -0.1352 0.050 Uiso 1 1 calc .
C45 C -0.2608(7) 0.4403(7) -0.1387(5) 0.060(5) Uani 1 1 d .
H45 H -0.2715 0.4453 -0.1821 0.050 Uiso 1 1 calc .
C46 C -0.2028(6) 0.4844(6) -0.1016(5) 0.050(5) Uani 1 1 d .
C47 C -0.1914(6) 0.4730(5) -0.0365(4) 0.036(4) Uani 1 1 d .
C48 C -0.1335(6) 0.5130(5) 0.0042(4) 0.035(4) Uani 1 1 d .
C49 C -0.0859(6) 0.5628(5) -0.0209(4) 0.042(5) Uani 1 1 d .
C50 C -0.0286(6) 0.5974(5) 0.0217(5) 0.046(5) Uani 1 1 d .
H50 H 0.0055 0.6299 0.0074 0.050 Uiso 1 1 calc .
C51 C -0.0214(6) 0.5847(5) 0.0837(5) 0.049(5) Uani 1 1 d .
H51 H 0.0168 0.6087 0.1121 0.050 Uiso 1 1 calc .
C52 C -0.0715(6) 0.5355(5) 0.1054(4) 0.043(5) Uani 1 1 d .
H52 H -0.0653 0.5271 0.1483 0.050 Uiso 1 1 calc .
C53 C -0.1569(6) 0.5352(6) -0.1259(4) 0.047(5) Uani 1 1 d .
H53 H -0.1651 0.5429 -0.1690 0.050 Uiso 1 1 calc .
C54 C -0.1006(7) 0.5735(6) -0.0876(5) 0.052(5) Uani 1 1 d .
H54 H -0.0713 0.6069 -0.1049 0.050 Uiso 1 1 calc .
N1 N -0.1561(5) 0.1347(4) 0.1659(3) 0.040(4) Uani 1 1 d .
H1N H -0.1839 0.1691 0.1515 0.050 Uiso 1 1 calc .
N2 N -0.1564(4) 0.1105(4) 0.2245(3) 0.033(4) Uani 1 1 d .
N3 N -0.1256(4) 0.0529(4) 0.3339(3) 0.031(4) Uani 1 1 d .
N4 N -0.1841(4) 0.1270(4) 0.4156(3) 0.032(4) Uani 1 1 d .
N5 N -0.1968(4) 0.1620(4) 0.4672(3) 0.036(4) Uani 1 1 d .
H5N H -0.2195 0.2003 0.4659 0.050 Uiso 1 1 calc .
N6 N -0.0556(4) 0.2517(4) 0.3527(3) 0.033(4) Uani 1 1 d .
H6N H -0.0151 0.2266 0.3704 0.050 Uiso 1 1 calc .
N7 N -0.1348(4) 0.2308(4) 0.3268(3) 0.032(4) Uani 1 1 d .
N8 N -0.2937(4) 0.2125(4) 0.2751(3) 0.029(4) Uani 1 1 d .
N9 N -0.3294(4) 0.0901(4) 0.2869(3) 0.032(4) Uani 1 1 d .
N10 N -0.3615(5) 0.0288(4) 0.2874(3) 0.037(4) Uani 1 1 d .
H10N H -0.3323 -0.0044 0.3030 0.050 Uiso 1 1 calc .
N11 N -0.1723(4) 0.4279(4) 0.4543(3) 0.034(4) Uani 1 1 d .
N12 N -0.0962(5) 0.3350(4) 0.5266(3) 0.035(4) Uani 1 1 d .
N13 N -0.2338(5) 0.4244(4) -0.0085(3) 0.041(4) Uani 1 1 d .
N14 N -0.1271(5) 0.5005(4) 0.0673(3) 0.038(4) Uani 1 1 d .
O1W O -0.3989(7) 0.3141(6) -0.2401(5) 0.029(5) Uiso 0.50 1 d P
O2W O -0.1244(10) 0.2925(9) -0.1078(7) 0.066(6) Uiso 0.50 1 d P
O3W O -0.3839(8) 0.2187(7) -0.1497(6) 0.049(5) Uiso 0.50 1 d P
O4W O -0.1735(10) 0.6600(9) 0.3094(7) 0.070(6) Uiso 0.50 1 d P
O5WA O -0.4428(9) 0.2608(10) 0.0576(7) 0.043(6) Uiso 0.50 1 d P
O5WB O -0.4370(11) 0.2315(11) 0.0596(8) 0.060(7) Uiso 0.50 1 d P
O6WA O -0.4890(14) 0.2694(11) -0.0630(9) 0.077(7) Uiso 0.50 1 d P
O6WB O -0.4485(18) 0.2647(14) -0.0667(12) 0.107(9) Uiso 0.50 1 d P
O7WA O -0.0642(18) 0.2107(15) 0.7050(13) 0.097(11) Uiso 0.50 1 d P
O7WB O -0.0610(14) 0.1982(13) 0.6873(11) 0.073(8) Uiso 0.50 1 d P
O8W O -0.5390(11) 0.5986(10) -0.0373(8) 0.076(6) Uiso 0.50 1 d P
C55 C -0.2262(13) 0.1671(12) -0.0285(9) 0.052(6) Uiso 0.50 1 d P
O17 O -0.2465(13) 0.2244(11) -0.0612(9) 0.094(7) Uiso 0.50 1 d P
O18 O -0.1263(8) 0.3164(8) -0.2342(6) 0.045(5) Uiso 0.50 1 d P
C56A C -0.082(4) 0.320(3) -0.296(2) 0.080(16) Uiso 0.25 1 d P
C56B C -0.145(3) 0.348(3) -0.216(2) 0.072(15) Uiso 0.25 1 d P
O19 O -0.0496(11) 0.6202(9) 0.2377(8) 0.067(6) Uiso 0.50 1 d P
C57 C -0.011(2) 0.6160(17) 0.2720(15) 0.085(9) Uiso 0.50 1 d P
C58 C -0.307(2) 0.6193(18) 0.2801(15) 0.083(10) Uiso 0.50 1 d P
O20 O -0.3280(12) 0.6015(10) 0.3040(9) 0.073(6) Uiso 0.50 1 d P
O21 O -0.4974(13) 0.6017(11) 0.0888(10) 0.089(7) Uiso 0.50 1 d P
C59 C -0.475(2) 0.5985(17) 0.0536(16) 0.088(10) Uiso 0.50 1 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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 '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
N8 Fe1 N3 167.3(3) . .
N8 Fe1 N7 74.0(3) . .
N3 Fe1 N7 116.2(3) . .
N8 Fe1 N4 116.5(3) . .
N3 Fe1 N4 72.9(3) . .
N7 Fe1 N4 88.2(3) . .
N8 Fe1 N2 97.9(3) . .
N3 Fe1 N2 73.7(3) . .
N7 Fe1 N2 97.9(3) . .
N4 Fe1 N2 145.3(3) . .
N8 Fe1 N9 73.0(3) . .
N3 Fe1 N9 97.4(3) . .
N7 Fe1 N9 146.4(3) . .
N4 Fe1 N9 101.0(3) . .
N2 Fe1 N9 92.7(3) . .
O1 Cr1 O5 94.8(3) . .
O1 Cr1 O2 83.0(3) . .
O5 Cr1 O2 87.3(3) . .
O1 Cr1 O6 93.8(2) . .
O5 Cr1 O6 82.8(3) . .
O2 Cr1 O6 169.3(3) . .
O1 Cr1 N11 92.6(3) . .
O5 Cr1 N11 171.8(3) . .
O2 Cr1 N11 97.0(3) . .
O6 Cr1 N11 93.2(3) . .
O1 Cr1 N12 170.7(3) . .
O5 Cr1 N12 93.3(3) . .
O2 Cr1 N12 92.8(3) . .
O6 Cr1 N12 91.8(3) . .
N11 Cr1 N12 79.6(3) . .
O13 Cr2 O10 92.9(3) . .
O13 Cr2 O9 92.9(3) . .
O10 Cr2 O9 83.2(3) . .
O13 Cr2 O14 83.4(3) . .
O10 Cr2 O14 174.2(3) . .
O9 Cr2 O14 92.5(3) . .
O13 Cr2 N13 171.2(3) . .
O10 Cr2 N13 93.1(3) . .
O9 Cr2 N13 94.2(3) . .
O14 Cr2 N13 91.1(3) . .
O13 Cr2 N14 93.2(3) . .
O10 Cr2 N14 92.4(3) . .
O9 Cr2 N14 172.7(3) . .
O14 Cr2 N14 92.2(3) . .
N13 Cr2 N14 80.2(3) . .
C23 O1 Cr1 113.8(6) . .
C24 O2 Cr1 112.8(5) . .
C24 O2 N5 103.2(6) . .
Cr1 O2 N5 121.1(3) . .
C25 O5 Cr1 113.6(6) . .
C26 O6 Cr1 113.3(6) . .
C26 O6 C7 71.8(5) . 2_456
Cr1 O6 C7 104.1(3) . 2_456
C39 O9 Cr2 114.8(6) . .
C40 O10 Cr2 114.4(6) . .
C39 O11 N1 122.5(6) . .
C41 O13 Cr2 114.8(6) . .
C42 O14 Cr2 113.8(6) . .
C2 C1 N1 108.4(8) . .
C2 C1 H1 125.8 . .
N1 C1 H1 125.8 . .
C1 C2 C3 105.8(9) . .
C1 C2 H2 127.1 . .
C3 C2 H2 127.1 . .
N2 C3 C2 109.7(8) . .
N2 C3 C4 116.4(8) . .
C2 C3 C4 133.7(9) . .
N3 C4 C5 121.2(8) . .
N3 C4 C3 114.0(8) . .
C5 C4 C3 124.8(9) . .
C4 C5 C6 117.4(9) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
C7 C6 C5 121.2(9) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 117.8(8) . .
C6 C7 H7 121.1 . .
C8 C7 H7 121.1 . .
N3 C8 C7 122.0(8) . .
N3 C8 C9 112.6(8) . .
C7 C8 C9 125.1(8) . .
N4 C9 C10 112.2(8) . .
N4 C9 C8 115.8(7) . .
C10 C9 C8 131.5(9) . .
C11 C10 C9 104.8(8) . .
C11 C10 H10 127.6 . .
C9 C10 H10 127.6 . .
N5 C11 C10 107.2(8) . .
N5 C11 H11 126.4 . .
C10 C11 H11 126.4 . .
C13 C12 N10 106.7(8) . .
C13 C12 H12 126.7 . .
N10 C12 H12 126.7 . .
C12 C13 C14 106.8(8) . .
C12 C13 H13 126.6 . .
C14 C13 H13 126.6 . .
N9 C14 C13 109.3(9) . .
N9 C14 C15 116.7(7) . .
C13 C14 C15 133.9(8) . .
N8 C15 C16 119.8(9) . .
N8 C15 C14 113.4(8) . .
C16 C15 C14 126.8(8) . .
C17 C16 C15 119.6(8) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.5(9) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 118.7(10) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.7 . .
N8 C19 C18 120.8(8) . .
N8 C19 C20 113.2(8) . .
C18 C19 C20 126.0(9) . .
N7 C20 C21 110.2(7) . .
N7 C20 C19 117.0(8) . .
C21 C20 C19 132.7(9) . .
C22 C21 C20 104.7(9) . .
C22 C21 H21 127.7 . .
C20 C21 H21 127.7 . .
N6 C22 C21 107.6(8) . .
N6 C22 H22 126.2 . .
C21 C22 H22 126.2 . .
O3 C23 O1 126.0(9) . .
O3 C23 C24 119.0(8) . .
O1 C23 C24 115.0(7) . .
O4 C24 O2 124.9(8) . .
O4 C24 C23 122.9(8) . .
O2 C24 C23 112.2(8) . .
O7 C25 O5 123.9(10) . .
O7 C25 C26 121.2(9) . .
O5 C25 C26 114.9(9) . .
O8 C26 O6 124.8(10) . .
O8 C26 C25 120.3(9) . .
O6 C26 C25 114.9(8) . .
O8 C26 C6 74.4(5) . 2_456
O6 C26 C6 108.7(6) . 2_456
C25 C26 C6 88.5(5) . 2_456
N11 C27 C28 122.6(9) . .
N11 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C29 C28 C27 120.3(9) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.7(9) . .
C28 C29 C34 91.1(7) . ?
C30 C29 C34 33.3(5) . ?
C28 C29 H29 120.2 . .
C30 C29 H29 120.1 . .
C34 C29 H29 144.4 ? .
C31 C30 C29 116.5(9) . .
C31 C30 C37 118.4(9) . .
C29 C30 C37 125.1(9) . .
N11 C31 C30 124.0(9) . .
N11 C31 C32 115.9(8) . .
C30 C31 C32 120.1(8) . .
N11 C31 C38 175.5(8) . .
C30 C31 C38 60.3(6) . .
C32 C31 C38 59.8(5) . .
N12 C32 C33 124.0(9) . .
N12 C32 C31 115.6(8) . .
C33 C32 C31 120.5(9) . .
N12 C32 C34 64.2(6) . ?
C33 C32 C34 106.0(8) . ?
C31 C32 C34 99.6(7) . ?
C32 C33 C34 116.3(9) . .
C32 C33 C38 117.9(9) . .
C34 C33 C38 125.8(9) . .
C35 C34 C33 120.7(9) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.6 . .
C34 C35 C36 120.1(10) . .
C34 C35 H35 120.0 . .
C36 C35 H35 119.9 . .
N12 C36 C35 122.2(9) . .
N12 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C38 C37 C30 120.6(9) . .
C38 C37 H37 119.7 . .
C30 C37 H37 119.7 . .
C37 C38 C33 122.5(9) . .
C37 C38 C31 60.7(6) . .
C33 C38 C31 61.8(5) . .
C37 C38 H38 118.8 . .
C33 C38 H38 118.8 . .
C31 C38 H38 178.6 . .
O11 C39 O9 126.8(8) . .
O11 C39 C40 120.4(9) . .
O9 C39 C40 112.8(9) . .
O12 C40 O10 127.5(8) . .
O12 C40 C39 118.4(9) . .
O10 C40 C39 114.1(9) . .
O15 C41 O13 126.8(10) . .
O15 C41 C42 118.9(11) . .
O13 C41 C42 114.2(9) . .
O16 C42 O14 124.5(10) . .
O16 C42 C41 122.1(10) . .
O14 C42 C41 113.3(10) . .
N13 C43 C44 121.6(10) . .
N13 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C45 C44 C43 120.7(10) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.4(9) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C47 C46 C53 119.6(10) . .
C47 C46 C45 115.4(10) . .
C53 C46 C45 125.0(10) . .
N13 C47 C46 123.6(9) . .
N13 C47 C48 116.7(8) . .
C46 C47 C48 119.7(9) . .
N13 C47 C50 134.5(6) . .
C46 C47 C50 101.9(7) . .
C48 C47 C50 17.9(5) . .
N14 C48 C49 123.0(9) . .
N14 C48 C47 116.8(8) . .
C49 C48 C47 120.2(8) . .
C50 C49 C48 116.3(9) . .
C50 C49 C54 125.5(9) . .
C48 C49 C54 118.2(9) . .
C51 C50 C49 120.8(9) . .
C51 C50 C47 99.1(7) . .
C49 C50 C47 21.8(5) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C47 C50 H50 141.3 . .
C50 C51 C52 119.8(9) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
N14 C52 C51 122.5(9) . .
N14 C52 H52 118.7 . .
C51 C52 H52 118.8 . .
C54 C53 C46 121.4(9) . .
C54 C53 H53 119.3 . .
C46 C53 H53 119.3 . .
C53 C54 C49 120.9(9) . .
C53 C54 N14 99.5(6) . .
C49 C54 N14 21.5(5) . .
C53 C54 H54 119.5 . .
C49 C54 H54 119.6 . .
N14 C54 H54 140.9 . .
C1 N1 N2 110.8(8) . .
C1 N1 O11 129.0(6) . .
N2 N1 O11 119.9(5) . .
C1 N1 H1N 124.6 . .
N2 N1 H1N 124.6 . .
O11 N1 H1N 6.7 . .
C3 N2 N1 105.2(7) . .
C3 N2 Fe1 116.0(5) . .
N1 N2 Fe1 138.3(6) . .
C8 N3 C4 120.2(8) . .
C8 N3 Fe1 120.2(6) . .
C4 N3 Fe1 119.6(6) . .
C9 N4 N5 104.6(7) . .
C9 N4 Fe1 117.2(6) . .
N5 N4 Fe1 138.2(6) . .
N4 N5 C11 111.3(8) . .
N4 N5 O2 115.8(5) . .
C11 N5 O2 132.2(6) . .
N4 N5 H5N 124.3 . .
C11 N5 H5N 124.4 . .
O2 N5 H5N 11.2 . .
N7 N6 C22 111.5(7) . .
N7 N6 O3 108.9(6) . 4_665
C22 N6 O3 138.9(6) . 4_665
N7 N6 H6N 124.2 . .
C22 N6 H6N 124.2 . .
O3 N6 H6N 16.7 4_665 .
C20 N7 N6 105.9(8) . .
C20 N7 Fe1 116.7(5) . .
N6 N7 Fe1 137.3(6) . .
C19 N8 C15 120.5(8) . .
C19 N8 Fe1 119.1(5) . .
C15 N8 Fe1 120.2(7) . .
C14 N9 N10 105.9(7) . .
C14 N9 Fe1 116.4(6) . .
N10 N9 Fe1 137.5(6) . .
N9 N10 C12 111.3(8) . .
N9 N10 O8 124.8(5) . 2_446
C12 N10 O8 122.8(7) . 2_446
N9 N10 H10N 124.4 . .
C12 N10 H10N 124.4 . .
O8 N10 H10N 9.6 2_446 .
C27 N11 C31 116.9(8) . .
C27 N11 Cr1 128.4(6) . .
C31 N11 Cr1 114.7(6) . .
C36 N12 C32 116.7(8) . .
C36 N12 C34 104.4(8) . ?
C32 N12 C34 62.9(6) . ?
C36 N12 Cr1 129.1(6) . .
C32 N12 Cr1 114.2(6) . .
C34 N12 Cr1 99.3(5) ? .
C43 N13 C47 118.4(8) . .
C43 N13 Cr2 128.7(7) . .
C47 N13 Cr2 112.9(6) . .
C52 N14 C48 117.5(8) . .
C52 N14 Cr2 129.2(6) . .
C48 N14 Cr2 113.2(6) . .
C52 N14 C54 100.9(6) . .
C48 N14 C54 16.7(5) . .
Cr2 N14 C54 129.9(3) . .
C56B O18 C56A 125(5) . .
O18 C56A C57 102(3) . 3_565
O19 C57 C56A 123(4) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N8 2.146(7) .
Fe1 N3 2.150(8) .
Fe1 N7 2.158(8) .
Fe1 N4 2.196(7) .
Fe1 N2 2.208(7) .
Fe1 N9 2.212(7) .
Cr1 O1 1.953(6) .
Cr1 O5 1.957(6) .
Cr1 O2 1.959(6) .
Cr1 O6 1.970(6) .
Cr1 N11 2.055(8) .
Cr1 N12 2.056(7) .
Cr2 O13 1.939(6) .
Cr2 O10 1.948(7) .
Cr2 O9 1.955(7) .
Cr2 O14 1.962(7) .
Cr2 N13 2.065(7) .
Cr2 N14 2.066(8) .
O1 C23 1.282(11) .
O2 C24 1.316(10) .
O2 N5 2.858(11) .
O3 C23 1.230(10) .
O4 C24 1.206(11) .
O5 C25 1.296(11) .
O6 C26 1.296(11) .
O6 C7 3.554(11) 2_456
O7 C25 1.237(12) .
O8 C26 1.231(11) .
O9 C39 1.288(12) .
O10 C40 1.287(12) .
O11 C39 1.235(12) .
O11 N1 2.860(10) .
O12 C40 1.231(13) .
O13 C41 1.286(13) .
O14 C42 1.308(13) .
O15 C41 1.228(13) .
O16 C42 1.215(13) .
C1 C2 1.342(15) .
C1 N1 1.344(12) .
C1 H1 0.9299 .
C2 C3 1.399(13) .
C2 H2 0.9300 .
C3 N2 1.350(12) .
C3 C4 1.464(13) .
C4 N3 1.345(12) .
C4 C5 1.397(14) .
C5 C6 1.400(15) .
C5 H5 0.9300 .
C6 C7 1.369(15) .
C6 H6 0.9300 .
C7 C8 1.389(14) .
C7 H7 0.9299 .
C8 N3 1.340(11) .
C8 C9 1.487(13) .
C9 N4 1.331(12) .
C9 C10 1.389(12) .
C10 C11 1.370(15) .
C10 H10 0.9298 .
C11 N5 1.360(12) .
C11 H11 0.9299 .
C12 C13 1.349(15) .
C12 N10 1.365(12) .
C12 H12 0.9298 .
C13 C14 1.410(13) .
C13 H13 0.9300 .
C14 N9 1.339(11) .
C14 C15 1.453(14) .
C15 N8 1.353(11) .
C15 C16 1.415(14) .
C16 C17 1.352(15) .
C16 H16 0.9302 .
C17 C18 1.386(14) .
C17 H17 0.9300 .
C18 C19 1.399(13) .
C18 H18 0.9298 .
C19 N8 1.349(12) .
C19 C20 1.446(12) .
C20 N7 1.343(12) .
C20 C21 1.417(14) .
C21 C22 1.378(13) .
C21 H21 0.9299 .
C22 N6 1.352(13) .
C22 H22 0.9299 .
C23 C24 1.543(14) .
C25 C26 1.505(15) .
C26 C6 3.656(14) 2_456
C27 N11 1.352(13) .
C27 C28 1.380(15) .
C27 H27 0.9300 .
C28 C29 1.357(15) .
C28 H28 0.9298 .
C29 C30 1.410(15) .
C29 C34 4.417(15) ?
C29 H29 0.9299 .
C30 C31 1.402(14) .
C30 C37 1.438(14) .
C31 N11 1.356(11) .
C31 C32 1.445(14) .
C31 C38 2.798(13) .
C32 N12 1.375(12) .
C32 C33 1.398(12) .
C32 C34 1.536(14) ?
C33 C34 1.399(15) .
C33 C38 1.424(14) .
C34 C35 1.324(15) .
C34 H34 0.9300 .
C35 C36 1.420(14) .
C35 H35 0.9299 .
C36 N12 1.323(12) .
C36 H36 0.9299 .
C37 C38 1.359(16) .
C37 H37 0.9297 .
C38 H38 0.9301 .
C39 C40 1.565(13) .
C41 C42 1.548(15) .
C43 N13 1.344(13) .
C43 C44 1.388(15) .
C43 H43 0.9301 .
C44 C45 1.359(17) .
C44 H44 0.9299 .
C45 C46 1.435(17) .
C45 H45 0.9299 .
C46 C47 1.405(13) .
C46 C53 1.406(16) .
C47 N13 1.378(12) .
C47 C48 1.423(14) .
C47 C50 3.688(14) .
C48 N14 1.368(11) .
C48 C49 1.415(14) .
C49 C50 1.380(15) .
C49 C54 1.435(14) .
C50 C51 1.346(14) .
C50 H50 0.9299 .
C51 C52 1.394(15) .
C51 H51 0.9299 .
C52 N14 1.317(12) .
C52 H52 0.9299 .
C53 C54 1.363(16) .
C53 H53 0.9300 .
C54 N14 3.723(12) .
C54 H54 0.9299 .
N1 N2 1.353(10) .
N1 H1N 0.8600 .
N4 N5 1.357(10) .
N5 H5N 0.8599 .
N6 N7 1.347(10) .
N6 O3 2.864(10) 4_665
N6 H6N 0.8600 .
N9 N10 1.353(11) .
N10 O8 2.726(11) 2_446
N10 H10N 0.8599 .
N12 C34 1.553(13) ?
O5WA O5WB 0.61(2) .
O6WA O6WB 0.65(3) .
C55 O17 1.38(3) .
O18 C56B 0.84(6) .
O18 C56A 1.59(5) .
C56A C57 1.96(7) 3_565
O19 C57 0.88(3) .
C57 C56A 1.96(7) 3_565
C58 O20 0.74(3) .
O21 C59 0.88(3) .
