data_04src0333
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Craig Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C48 H59 Cl6 Fe4 N24 O35.50'
_chemical_formula_weight          1976.29
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
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'
 
_cell_length_a                    14.668(5)
_cell_length_b                    19.628(5)
_cell_length_c                    25.461(5)
_cell_angle_alpha                 90.000(5)
_cell_angle_beta                  93.882(5)
_cell_angle_gamma                 90.000(5)
_cell_volume                      7313(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     244394
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             'Dark Brown'
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.795
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4020
_exptl_absorpt_coefficient_mu     1.107
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7469
_exptl_absorpt_correction_T_max   0.9167
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             100334
_diffrn_reflns_av_R_equivalents   0.0626
_diffrn_reflns_av_sigmaI/netI     0.0570
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.48
_reflns_number_total              16735
_reflns_number_gt                 11825
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
#Although determined using DirAx, the cell is refined in the 
#HKL package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)' 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0558P)²+46.0973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          16735
_refine_ls_number_parameters      1109
_refine_ls_number_restraints      550
_refine_ls_R_factor_all           0.1105
_refine_ls_R_factor_gt            0.0724
_refine_ls_wR_factor_ref          0.1817
_refine_ls_wR_factor_gt           0.1642
_refine_ls_goodness_of_fit_ref    1.072
_refine_ls_restrained_S_all       1.065
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 1.00670(5) 0.25127(4) 0.90087(3) 0.02367(17) Uani 1 1 d . . .
Fe2 Fe 0.83888(5) 0.12585(4) 0.84244(3) 0.02045(16) Uani 1 1 d . . .
Fe3 Fe 0.81884(5) 0.36894(4) 0.92126(3) 0.02420(17) Uani 1 1 d . . .
Fe4 Fe 0.65833(5) 0.22458(4) 0.89293(3) 0.01998(16) Uani 1 1 d . . .
O1 O 1.0537(3) 0.3434(2) 0.91980(16) 0.0337(9) Uani 1 1 d . . .
O2 O 0.9398(2) 0.06816(18) 0.80561(14) 0.0270(8) Uani 1 1 d . . .
O3 O 0.9288(3) 0.4092(2) 0.9516(2) 0.0468(12) Uani 1 1 d . . .
O4 O 0.5390(2) 0.2722(2) 0.91945(14) 0.0291(8) Uani 1 1 d . . .
O11 O 0.8843(2) 0.28632(18) 0.90403(14) 0.0253(8) Uani 1 1 d . . .
O12 O 0.7633(2) 0.18601(17) 0.87276(13) 0.0221(7) Uani 1 1 d . . .
C1 C 1.2204(4) 0.2520(3) 0.9080(2) 0.0354(13) Uani 1 1 d . . .
H1 H 1.2173 0.2511 0.9452 0.043 Uiso 1 1 calc R . .
C2 C 1.3039(4) 0.2655(4) 0.8871(3) 0.0433(16) Uani 1 1 d . . .
H2 H 1.3572 0.2729 0.9097 0.052 Uiso 1 1 calc R . .
C3 C 1.3083(4) 0.2681(3) 0.8338(3) 0.0371(14) Uani 1 1 d . . .
H3 H 1.3641 0.2798 0.8192 0.045 Uiso 1 1 calc R . .
C4 C 1.2316(4) 0.2538(3) 0.8009(2) 0.0313(12) Uani 1 1 d . . .
H4 H 1.2340 0.2540 0.7637 0.038 Uiso 1 1 calc R . .
C5 C 1.1509(3) 0.2393(3) 0.8243(2) 0.0255(11) Uani 1 1 d . . .
C6 C 1.0637(3) 0.2224(3) 0.7947(2) 0.0235(11) Uani 1 1 d . . .
C7 C 0.8637(3) 0.2380(3) 0.7612(2) 0.0236(11) Uani 1 1 d . . .
C8 C 0.7823(3) 0.2001(3) 0.7391(2) 0.0247(11) Uani 1 1 d . . .
C9 C 0.7289(4) 0.2197(3) 0.6947(2) 0.0295(12) Uani 1 1 d . . .
H9 H 0.7405 0.2612 0.6770 0.035 Uiso 1 1 calc R . .
C10 C 0.6581(4) 0.1771(3) 0.6766(2) 0.0329(13) Uani 1 1 d . . .
H10 H 0.6201 0.1892 0.6464 0.039 Uiso 1 1 calc R . .
C11 C 0.6430(4) 0.1169(3) 0.7028(2) 0.0318(13) Uani 1 1 d . . .
H11 H 0.5958 0.0866 0.6905 0.038 Uiso 1 1 calc R . .
C12 C 0.6988(3) 0.1019(3) 0.7477(2) 0.0256(11) Uani 1 1 d . . .
C13 C 0.6897(3) 0.0400(3) 0.7802(2) 0.0234(11) Uani 1 1 d . . .
C14 C 0.6335(4) -0.0148(3) 0.7669(2) 0.0340(13) Uani 1 1 d . . .
H14 H 0.5937 -0.0139 0.7359 0.041 Uiso 1 1 calc R . .
C15 C 0.6367(4) -0.0703(3) 0.7997(2) 0.0369(14) Uani 1 1 d . . .
H15 H 0.6009 -0.1095 0.7904 0.044 Uiso 1 1 calc R . .
C16 C 0.6914(4) -0.0698(3) 0.8459(2) 0.0311(12) Uani 1 1 d . . .
H16 H 0.6930 -0.1078 0.8692 0.037 Uiso 1 1 calc R . .
C17 C 0.7435(3) -0.0128(3) 0.8574(2) 0.0251(11) Uani 1 1 d . . .
C18 C 0.8045(3) -0.0028(3) 0.9055(2) 0.0243(11) Uani 1 1 d . . .
C19 C 0.9480(3) 0.1242(3) 0.9456(2) 0.0247(11) Uani 1 1 d . . .
C20 C 0.9965(3) 0.1571(3) 0.9910(2) 0.0266(11) Uani 1 1 d . . .
C21 C 1.0003(4) 0.1307(3) 1.0416(2) 0.0343(13) Uani 1 1 d . . .
H21 H 0.9755 0.0870 1.0481 0.041 Uiso 1 1 calc R . .
C22 C 1.0403(4) 0.1683(4) 1.0823(2) 0.0390(15) Uani 1 1 d . . .
H22 H 1.0445 0.1508 1.1171 0.047 Uiso 1 1 calc R . .
C23 C 1.0745(4) 0.2323(4) 1.0717(2) 0.0428(16) Uani 1 1 d . . .
H23 H 1.1007 0.2600 1.0994 0.051 Uiso 1 1 calc R . .
C24 C 1.0701(4) 0.2552(3) 1.0204(2) 0.0360(14) Uani 1 1 d . . .
H24 H 1.0953 0.2985 1.0131 0.043 Uiso 1 1 calc R . .
N1 N 1.1444(3) 0.2402(2) 0.87701(18) 0.0277(10) Uani 1 1 d . . .
N2 N 1.0647(3) 0.1964(2) 0.74726(17) 0.0290(10) Uani 1 1 d . . .
H2A H 1.0131 0.1848 0.7299 0.035 Uiso 1 1 calc R . .
H2B H 1.1170 0.1906 0.7328 0.035 Uiso 1 1 calc R . .
N3 N 0.9913(3) 0.2340(2) 0.82115(17) 0.0238(9) Uani 1 1 d . . .
N4 N 0.9077(3) 0.2066(2) 0.80055(16) 0.0233(9) Uani 1 1 d . . .
N5 N 0.8876(3) 0.2961(2) 0.74060(18) 0.0300(10) Uani 1 1 d . . .
H5A H 0.9372 0.3173 0.7533 0.036 Uiso 1 1 calc R . .
H5B H 0.8540 0.3139 0.7141 0.036 Uiso 1 1 calc R . .
N6 N 0.7667(3) 0.1428(2) 0.76531(16) 0.0217(9) Uani 1 1 d . . .
N7 N 0.7434(3) 0.0410(2) 0.82478(16) 0.0233(9) Uani 1 1 d . . .
N8 N 0.8084(3) -0.0482(2) 0.94428(17) 0.0279(10) Uani 1 1 d . . .
H8A H 0.8434 -0.0406 0.9731 0.033 Uiso 1 1 calc R . .
H8B H 0.7758 -0.0858 0.9411 0.033 Uiso 1 1 calc R . .
N9 N 0.8493(3) 0.0541(2) 0.90598(16) 0.0232(9) Uani 1 1 d . . .
N10 N 0.9010(3) 0.0695(2) 0.95259(16) 0.0242(9) Uani 1 1 d . . .
N11 N 0.9515(2) 0.15612(18) 0.89992(13) 0.0091(7) Uani 1 1 d . . .
N12 N 1.0312(3) 0.2184(2) 0.98040(17) 0.0282(10) Uani 1 1 d . . .
C31 C 0.7621(5) 0.5187(3) 0.9509(2) 0.0387(14) Uani 1 1 d . . .
H31 H 0.7901 0.5328 0.9201 0.046 Uiso 1 1 calc R . .
C32 C 0.7346(5) 0.5680(3) 0.9856(3) 0.0426(15) Uani 1 1 d . . .
H32 H 0.7413 0.6150 0.9778 0.051 Uiso 1 1 calc R . .
C33 C 0.6978(5) 0.5482(3) 1.0312(3) 0.0458(16) Uani 1 1 d . . .
H33 H 0.6813 0.5813 1.0560 0.055 Uiso 1 1 calc R . .
C34 C 0.6849(5) 0.4793(3) 1.0407(2) 0.0385(14) Uani 1 1 d . . .
H34 H 0.6584 0.4641 1.0716 0.046 Uiso 1 1 calc R . .
C35 C 0.7118(4) 0.4337(3) 1.0035(2) 0.0299(12) Uani 1 1 d . . .
C36 C 0.6975(4) 0.3596(3) 1.0077(2) 0.0276(12) Uani 1 1 d . . .
C37 C 0.7460(3) 0.2086(3) 1.00456(19) 0.0216(10) Uani 1 1 d . . .
C38 C 0.7027(3) 0.1404(2) 0.99340(18) 0.0197(10) Uani 1 1 d . . .
C39 C 0.7151(3) 0.0833(3) 1.02412(19) 0.0230(10) Uani 1 1 d . . .
H39 H 0.7580 0.0830 1.0538 0.028 Uiso 1 1 calc R . .
C40 C 0.6634(4) 0.0261(3) 1.0109(2) 0.0263(11) Uani 1 1 d . . .
H40 H 0.6694 -0.0137 1.0321 0.032 Uiso 1 1 calc R . .
C41 C 0.6032(3) 0.0267(3) 0.9670(2) 0.0247(11) Uani 1 1 d . . .
H41 H 0.5663 -0.0119 0.9580 0.030 Uiso 1 1 calc R . .
C42 C 0.5978(3) 0.0851(3) 0.93620(19) 0.0223(10) Uani 1 1 d . . .
C43 C 0.5413(3) 0.0924(3) 0.8860(2) 0.0240(11) Uani 1 1 d . . .
C44 C 0.4758(4) 0.0464(3) 0.8673(2) 0.0295(12) Uani 1 1 d . . .
H44 H 0.4637 0.0063 0.8865 0.035 Uiso 1 1 calc R . .
C45 C 0.4284(4) 0.0601(3) 0.8201(2) 0.0356(13) Uani 1 1 d . . .
H45 H 0.3830 0.0291 0.8065 0.043 Uiso 1 1 calc R . .
C46 C 0.4462(4) 0.1187(3) 0.7921(2) 0.0305(12) Uani 1 1 d . . .
H46 H 0.4140 0.1283 0.7593 0.037 Uiso 1 1 calc R . .
C47 C 0.5126(3) 0.1626(3) 0.8137(2) 0.0244(11) Uani 1 1 d . . .
C48 C 0.5420(3) 0.2265(3) 0.7894(2) 0.0241(11) Uani 1 1 d . . .
C49 C 0.6964(3) 0.3458(3) 0.8279(2) 0.0231(10) Uani 1 1 d . . .
C50 C 0.7525(4) 0.4038(3) 0.8122(2) 0.0250(11) Uani 1 1 d . . .
C51 C 0.7407(4) 0.4358(3) 0.7637(2) 0.0322(12) Uani 1 1 d . . .
H51 H 0.6929 0.4226 0.7387 0.039 Uiso 1 1 calc R . .
C52 C 0.8003(4) 0.4873(3) 0.7527(2) 0.0355(13) Uani 1 1 d . . .
H52 H 0.7932 0.5108 0.7201 0.043 Uiso 1 1 calc R . .
C53 C 0.8703(4) 0.5048(3) 0.7890(3) 0.0401(15) Uani 1 1 d . . .
H53 H 0.9130 0.5392 0.7813 0.048 Uiso 1 1 calc R . .
C54 C 0.8769(4) 0.4711(3) 0.8369(2) 0.0345(13) Uani 1 1 d . . .
H54 H 0.9246 0.4835 0.8622 0.041 Uiso 1 1 calc R . .
N31 N 0.7504(3) 0.4520(2) 0.95918(18) 0.0288(10) Uani 1 1 d . . .
N32 N 0.6337(3) 0.3363(3) 1.03689(18) 0.0345(11) Uani 1 1 d . . .
H32A H 0.6234 0.2922 1.0385 0.041 Uiso 1 1 calc R . .
H32B H 0.6014 0.3647 1.0548 0.041 Uiso 1 1 calc R . .
N33 N 0.7499(3) 0.3222(2) 0.97942(16) 0.0238(9) Uani 1 1 d . . .
N34 N 0.7202(3) 0.2549(2) 0.97028(16) 0.0218(9) Uani 1 1 d . . .
N35 N 0.8021(3) 0.2177(2) 1.04697(16) 0.0253(9) Uani 1 1 d . . .
H35A H 0.8257 0.2582 1.0540 0.030 Uiso 1 1 calc R . .
H35B H 0.8159 0.1832 1.0681 0.030 Uiso 1 1 calc R . .
N36 N 0.6456(3) 0.1411(2) 0.94965(16) 0.0221(9) Uani 1 1 d . . .
N37 N 0.5593(3) 0.1489(2) 0.85995(16) 0.0218(9) Uani 1 1 d . . .
N38 N 0.5026(3) 0.2491(2) 0.74421(18) 0.0315(10) Uani 1 1 d . . .
H38A H 0.5206 0.2878 0.7308 0.038 Uiso 1 1 calc R . .
H38B H 0.4586 0.2254 0.7277 0.038 Uiso 1 1 calc R . .
N39 N 0.6076(3) 0.2578(2) 0.81688(17) 0.0240(9) Uani 1 1 d . . .
N40 N 0.6432(3) 0.3152(2) 0.79356(17) 0.0255(9) Uani 1 1 d . . .
N41 N 0.7087(2) 0.32722(18) 0.87780(13) 0.0102(7) Uani 1 1 d . . .
N42 N 0.8186(3) 0.4215(2) 0.84890(17) 0.0264(10) Uani 1 1 d . . .
O111 O 0.1587(3) 0.0857(2) 0.93641(15) 0.0438(10) Uani 1 1 d DU . .
O112 O 0.2454(3) 0.0228(2) 0.87902(15) 0.0403(10) Uani 1 1 d DU . .
O113 O 0.0968(3) -0.0098(2) 0.89239(19) 0.0509(12) Uani 1 1 d DU . .
O114 O 0.1225(3) 0.0892(2) 0.84516(15) 0.0367(9) Uani 1 1 d DU . .
Cl11 Cl 0.15698(9) 0.04772(7) 0.88867(5) 0.0264(3) Uani 1 1 d DU . .
O121 O 0.4938(3) 0.8842(2) 0.92854(15) 0.0362(9) Uani 1 1 d DU . .
O122 O 0.5058(3) 0.8143(3) 0.85597(19) 0.0546(13) Uani 1 1 d DU . .
O123 O 0.3848(3) 0.7985(2) 0.90991(15) 0.0337(9) Uani 1 1 d DU . .
O124 O 0.3871(3) 0.8942(2) 0.85677(19) 0.0529(12) Uani 1 1 d DU . .
Cl12 Cl 0.44351(9) 0.84701(7) 0.88759(5) 0.0297(3) Uani 1 1 d DU . .
O131 O 0.0752(5) 0.6856(3) 0.8430(3) 0.068(2) Uani 0.806(8) 1 d PDU A 1
O132 O 0.1191(5) 0.6450(3) 0.9256(3) 0.072(2) Uani 0.806(8) 1 d PDU A 1
O133 O 0.1454(8) 0.5789(5) 0.8537(4) 0.125(3) Uani 0.806(8) 1 d PDU A 1
O134 O -0.0051(6) 0.5971(6) 0.8788(5) 0.115(4) Uani 0.806(8) 1 d PDU A 1
Cl13 Cl 0.0831(4) 0.6245(3) 0.8752(2) 0.0598(12) Uani 0.806(8) 1 d PDU A 1
O331 O 0.002(2) 0.6089(18) 0.9063(13) 0.092(8) Uani 0.194(8) 1 d PDU A 2
O332 O 0.0989(18) 0.6957(10) 0.8831(11) 0.065(6) Uani 0.194(8) 1 d PDU A 2
O333 O 0.062(2) 0.6106(14) 0.8227(8) 0.079(7) Uani 0.194(8) 1 d PDU A 2
O334 O 0.1566(19) 0.5863(15) 0.8945(13) 0.089(7) Uani 0.194(8) 1 d PDU A 2
Cl33 Cl 0.0785(16) 0.6257(10) 0.8777(9) 0.066(5) Uani 0.194(8) 1 d PDU A 2
O141 O 0.8539(4) 0.9535(3) 0.7521(2) 0.0681(16) Uani 1 1 d DU . .
O142 O 0.9842(4) 0.9210(2) 0.80377(18) 0.0571(13) Uani 1 1 d DU . .
O143 O 0.9468(3) 0.8679(2) 0.72319(16) 0.0391(10) Uani 1 1 d DU . .
O144 O 0.8594(3) 0.8466(3) 0.79528(18) 0.0528(11) Uani 1 1 d DU . .
Cl14 Cl 0.90984(10) 0.89680(7) 0.76898(6) 0.0373(3) Uani 1 1 d DU . .
O151 O 0.6169(3) 0.6580(3) 0.83267(18) 0.0519(12) Uani 1 1 d DU . .
O152 O 0.7722(4) 0.6578(3) 0.8160(3) 0.088(2) Uani 1 1 d DU . .
O153 O 0.6968(4) 0.7590(3) 0.8246(3) 0.0751(17) Uani 1 1 d DU . .
O154 O 0.7249(4) 0.6922(4) 0.8978(2) 0.101(2) Uani 1 1 d DU . .
Cl15 Cl 0.70432(10) 0.68993(9) 0.84278(6) 0.0410(4) Uani 1 1 d DU . .
O161 O 0.4882(4) 0.3782(2) 0.8570(2) 0.0637(14) Uani 1 1 d DU . .
O162 O 0.5679(5) 0.4768(3) 0.8400(3) 0.110(3) Uani 1 1 d DU . .
O163 O 0.5305(4) 0.4539(4) 0.9247(2) 0.0836(18) Uani 1 1 d DU . .
O164 O 0.4171(4) 0.4820(3) 0.86116(18) 0.0682(16) Uani 1 1 d DU . .
Cl16 Cl 0.50158(12) 0.44821(9) 0.87072(7) 0.0518(4) Uani 1 1 d DU . .
O201 O 0.8149(3) 0.1314(2) 1.14446(14) 0.0335(9) Uani 1 1 d . . .
O202 O 0.5306(3) 0.6088(3) 0.9253(2) 0.0606(14) Uani 1 1 d . . .
O203 O 0.5683(4) 0.7181(3) 0.99842(19) 0.0668(16) Uani 1 1 d . . .
O204 O 0.6816(4) 0.8228(3) 0.9509(2) 0.0620(14) Uani 1 1 d . . .
O205 O 0.8418(4) 0.9301(3) 0.63150(19) 0.0567(13) Uani 1 1 d . . .
O206 O 0.9634(19) 0.4822(11) 1.0296(9) 0.187(10) Uani 0.50 1 d PU . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 O11 1.929(4) . ?
Fe1 O1 1.983(4) . ?
Fe1 N11 2.035(4) . ?
Fe1 N3 2.055(4) . ?
Fe1 N12 2.132(4) . ?
Fe1 N1 2.160(4) . ?
Fe2 O12 1.826(3) . ?
Fe2 O2 2.130(4) . ?
Fe2 N9 2.142(4) . ?
Fe2 N6 2.193(4) . ?
Fe2 N4 2.194(4) . ?
Fe2 N7 2.203(4) . ?
Fe2 N11 2.213(3) . ?
Fe3 O3 1.911(4) . ?
Fe3 O11 1.950(4) . ?
Fe3 N33 2.064(4) . ?
Fe3 N41 2.064(3) . ?
Fe3 N42 2.111(5) . ?
Fe3 N31 2.175(5) . ?
Fe4 O12 1.821(3) . ?
Fe4 N39 2.129(4) . ?
Fe4 O4 2.134(4) . ?
Fe4 N41 2.189(4) . ?
Fe4 N34 2.194(4) . ?
Fe4 N36 2.200(4) . ?
Fe4 N37 2.204(4) . ?
C1 N1 1.342(7) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(7) . ?
C5 C6 1.478(7) . ?
C6 N2 1.312(7) . ?
C6 N3 1.315(7) . ?
C7 N4 1.309(6) . ?
C7 N5 1.313(7) . ?
C7 C8 1.484(7) . ?
C8 N6 1.336(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 N6 1.333(6) . ?
C12 C13 1.481(7) . ?
C13 N7 1.338(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.372(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9500 . ?
C17 N7 1.342(7) . ?
C17 C18 1.480(7) . ?
C18 N9 1.296(7) . ?
C18 N8 1.329(7) . ?
C19 N10 1.294(7) . ?
C19 N11 1.324(6) . ?
C19 C20 1.466(7) . ?
C20 N12 1.341(7) . ?
C20 C21 1.387(8) . ?
C21 C22 1.370(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(9) . ?
C23 H23 0.9500 . ?
C24 N12 1.343(7) . ?
C24 H24 0.9500 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 N4 1.407(6) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 N10 1.397(6) . ?
C31 N31 1.339(7) . ?
C31 C32 1.388(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 N31 1.345(7) . ?
C35 C36 1.474(8) . ?
C36 N33 1.313(7) . ?
C36 N32 1.316(7) . ?
C37 N34 1.297(6) . ?
C37 N35 1.325(6) . ?
C37 C38 1.501(7) . ?
C38 N36 1.348(6) . ?
C38 C39 1.373(7) . ?
C39 C40 1.384(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(7) . ?
C41 H41 0.9500 . ?
C42 N36 1.336(6) . ?
C42 C43 1.483(7) . ?
C43 N37 1.328(7) . ?
C43 C44 1.379(7) . ?
C44 C45 1.373(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(7) . ?
C46 H46 0.9500 . ?
C47 N37 1.349(6) . ?
C47 C48 1.476(7) . ?
C48 N39 1.305(6) . ?
C48 N38 1.328(7) . ?
C49 N40 1.280(7) . ?
C49 N41 1.323(6) . ?
C49 C50 1.475(7) . ?
C50 N42 1.346(7) . ?
C50 C51 1.387(8) . ?
C51 C52 1.379(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(9) . ?
C53 H53 0.9500 . ?
C54 N42 1.346(7) . ?
C54 H54 0.9500 . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N33 N34 1.406(6) . ?
N35 H35A 0.8800 . ?
N35 H35B 0.8800 . ?
N38 H38A 0.8800 . ?
N38 H38B 0.8800 . ?
N39 N40 1.392(6) . ?
O111 Cl11 1.424(4) . ?
O112 Cl11 1.423(4) . ?
O113 Cl11 1.440(4) . ?
O114 Cl11 1.439(4) . ?
O121 Cl12 1.435(4) . ?
O122 Cl12 1.412(4) . ?
O123 Cl12 1.427(4) . ?
O124 Cl12 1.439(4) . ?
O131 Cl13 1.453(7) . ?
O132 Cl13 1.412(7) . ?
O133 Cl13 1.415(9) . ?
O134 Cl13 1.409(8) . ?
O331 Cl33 1.420(14) . ?
O332 Cl33 1.412(14) . ?
O333 Cl33 1.435(14) . ?
O334 Cl33 1.422(14) . ?
O141 Cl14 1.432(5) . ?
O142 Cl14 1.438(4) . ?
O143 Cl14 1.435(4) . ?
O144 Cl14 1.426(5) . ?
O151 Cl15 1.434(4) . ?
O152 Cl15 1.396(5) . ?
O153 Cl15 1.435(5) . ?
O154 Cl15 1.414(5) . ?
O161 Cl16 1.429(5) . ?
O162 Cl16 1.405(6) . ?
O163 Cl16 1.416(6) . ?
O164 Cl16 1.412(5) . ?
 
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
O11 Fe1 O1 88.49(16) . . ?
O11 Fe1 N11 87.54(15) . . ?
O1 Fe1 N11 166.22(16) . . ?
O11 Fe1 N3 93.43(16) . . ?
O1 Fe1 N3 113.80(17) . . ?
N11 Fe1 N3 79.62(15) . . ?
O11 Fe1 N12 99.55(16) . . ?
O1 Fe1 N12 90.67(17) . . ?
N11 Fe1 N12 77.00(16) . . ?
N3 Fe1 N12 152.63(18) . . ?
O11 Fe1 N1 159.81(17) . . ?
O1 Fe1 N1 81.04(17) . . ?
N11 Fe1 N1 106.44(16) . . ?
N3 Fe1 N1 75.39(17) . . ?
N12 Fe1 N1 97.80(17) . . ?
O12 Fe2 O2 171.61(15) . . ?
O12 Fe2 N9 96.90(16) . . ?
O2 Fe2 N9 88.09(15) . . ?
O12 Fe2 N6 90.58(15) . . ?
O2 Fe2 N6 89.68(15) . . ?
N9 Fe2 N6 141.43(16) . . ?
O12 Fe2 N4 92.94(16) . . ?
O2 Fe2 N4 79.25(15) . . ?
N9 Fe2 N4 146.09(15) . . ?
N6 Fe2 N4 70.44(15) . . ?
O12 Fe2 N7 100.36(16) . . ?
O2 Fe2 N7 87.65(15) . . ?
N9 Fe2 N7 70.67(16) . . ?
N6 Fe2 N7 70.76(15) . . ?
N4 Fe2 N7 138.95(15) . . ?
O12 Fe2 N11 89.66(14) . . ?
O2 Fe2 N11 85.65(13) . . ?
N9 Fe2 N11 70.43(14) . . ?
N6 Fe2 N11 147.70(15) . . ?
N4 Fe2 N11 77.29(14) . . ?
N7 Fe2 N11 140.69(14) . . ?
O3 Fe3 O11 91.15(17) . . ?
O3 Fe3 N33 109.6(2) . . ?
O11 Fe3 N33 93.69(16) . . ?
O3 Fe3 N41 171.37(19) . . ?
O11 Fe3 N41 85.91(14) . . ?
N33 Fe3 N41 78.73(15) . . ?
O3 Fe3 N42 95.8(2) . . ?
O11 Fe3 N42 100.48(16) . . ?
N33 Fe3 N42 150.60(17) . . ?
N41 Fe3 N42 76.76(15) . . ?
O3 Fe3 N31 85.02(18) . . ?
O11 Fe3 N31 166.58(16) . . ?
N33 Fe3 N31 75.61(17) . . ?
N41 Fe3 N31 99.62(15) . . ?
N42 Fe3 N31 92.71(17) . . ?
O12 Fe4 N39 96.95(16) . . ?
O12 Fe4 O4 177.31(15) . . ?
N39 Fe4 O4 84.84(15) . . ?
O12 Fe4 N41 91.77(14) . . ?
N39 Fe4 N41 70.10(15) . . ?
O4 Fe4 N41 86.94(14) . . ?
O12 Fe4 N34 93.41(15) . . ?
N39 Fe4 N34 146.23(17) . . ?
O4 Fe4 N34 84.01(15) . . ?
N41 Fe4 N34 77.56(14) . . ?
O12 Fe4 N36 89.23(15) . . ?
N39 Fe4 N36 141.72(16) . . ?
O4 Fe4 N36 90.61(15) . . ?
N41 Fe4 N36 147.71(14) . . ?
N34 Fe4 N36 70.17(15) . . ?
O12 Fe4 N37 99.23(16) . . ?
N39 Fe4 N37 71.28(16) . . ?
O4 Fe4 N37 83.24(15) . . ?
N41 Fe4 N37 140.80(14) . . ?
N34 Fe4 N37 138.30(16) . . ?
N36 Fe4 N37 70.45(15) . . ?
Fe1 O11 Fe3 141.2(2) . . ?
Fe4 O12 Fe2 159.6(2) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C6 113.1(5) . . ?
C4 C5 C6 124.0(5) . . ?
N2 C6 N3 126.7(5) . . ?
N2 C6 C5 119.6(5) . . ?
N3 C6 C5 113.6(5) . . ?
N4 C7 N5 125.7(5) . . ?
N4 C7 C8 113.4(4) . . ?
N5 C7 C8 120.9(4) . . ?
N6 C8 C9 122.3(5) . . ?
N6 C8 C7 113.2(4) . . ?
C9 C8 C7 124.5(5) . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N6 C12 C11 122.2(5) . . ?
N6 C12 C13 113.6(4) . . ?
C11 C12 C13 124.2(5) . . ?
N7 C13 C14 121.6(5) . . ?
N7 C13 C12 113.2(4) . . ?
C14 C13 C12 125.2(5) . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N7 C17 C16 122.1(5) . . ?
N7 C17 C18 112.5(4) . . ?
C16 C17 C18 125.4(5) . . ?
N9 C18 N8 125.1(5) . . ?
N9 C18 C17 113.6(5) . . ?
N8 C18 C17 121.3(5) . . ?
N10 C19 N11 124.5(5) . . ?
N10 C19 C20 119.4(5) . . ?
N11 C19 C20 116.0(5) . . ?
N12 C20 C21 122.0(5) . . ?
N12 C20 C19 114.1(5) . . ?
C21 C20 C19 123.8(5) . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.0(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N12 C24 C23 122.3(6) . . ?
N12 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C1 N1 C5 118.4(5) . . ?
C1 N1 Fe1 124.9(4) . . ?
C5 N1 Fe1 114.2(3) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 N4 117.2(4) . . ?
C6 N3 Fe1 119.7(3) . . ?
N4 N3 Fe1 117.8(3) . . ?
C7 N4 N3 118.5(4) . . ?
C7 N4 Fe2 119.5(3) . . ?
N3 N4 Fe2 120.9(3) . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C12 N6 C8 119.3(4) . . ?
C12 N6 Fe2 121.0(3) . . ?
C8 N6 Fe2 119.1(3) . . ?
C13 N7 C17 119.4(4) . . ?
C13 N7 Fe2 120.9(3) . . ?
C17 N7 Fe2 119.6(3) . . ?
C18 N8 H8A 120.0 . . ?
C18 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C18 N9 N10 116.1(4) . . ?
C18 N9 Fe2 123.3(3) . . ?
N10 N9 Fe2 120.4(3) . . ?
C19 N10 N9 109.0(4) . . ?
C19 N11 Fe1 117.6(3) . . ?
C19 N11 Fe2 112.4(3) . . ?
Fe1 N11 Fe2 122.20(16) . . ?
C20 N12 C24 118.5(5) . . ?
C20 N12 Fe1 114.8(3) . . ?
C24 N12 Fe1 126.4(4) . . ?
N31 C31 C32 122.3(6) . . ?
N31 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 117.6(6) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
N31 C35 C34 123.9(5) . . ?
N31 C35 C36 113.3(5) . . ?
C34 C35 C36 122.7(5) . . ?
N33 C36 N32 125.4(5) . . ?
N33 C36 C35 114.9(5) . . ?
N32 C36 C35 119.7(5) . . ?
N34 C37 N35 126.3(5) . . ?
N34 C37 C38 113.3(4) . . ?
N35 C37 C38 120.4(4) . . ?
N36 C38 C39 122.0(5) . . ?
N36 C38 C37 112.2(4) . . ?
C39 C38 C37 125.7(4) . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 118.4(5) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
N36 C42 C41 121.7(4) . . ?
N36 C42 C43 113.2(4) . . ?
C41 C42 C43 125.0(5) . . ?
N37 C43 C44 122.1(5) . . ?
N37 C43 C42 113.1(4) . . ?
C44 C43 C42 124.8(5) . . ?
C45 C44 C43 118.3(5) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 117.7(5) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
N37 C47 C46 121.5(5) . . ?
N37 C47 C48 113.0(4) . . ?
C46 C47 C48 125.5(5) . . ?
N39 C48 N38 124.7(5) . . ?
N39 C48 C47 113.6(4) . . ?
N38 C48 C47 121.7(5) . . ?
N40 C49 N41 124.3(5) . . ?
N40 C49 C50 120.2(5) . . ?
N41 C49 C50 115.4(4) . . ?
N42 C50 C51 122.8(5) . . ?
N42 C50 C49 113.6(4) . . ?
C51 C50 C49 123.5(5) . . ?
C52 C51 C50 118.0(5) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C53 C52 C51 120.1(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 118.5(6) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
N42 C54 C53 122.5(6) . . ?
N42 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C31 N31 C35 117.4(5) . . ?
C31 N31 Fe3 126.5(4) . . ?
C35 N31 Fe3 113.9(4) . . ?
C36 N32 H32A 120.0 . . ?
C36 N32 H32B 120.0 . . ?
H32A N32 H32B 120.0 . . ?
C36 N33 N34 115.5(4) . . ?
C36 N33 Fe3 118.6(4) . . ?
N34 N33 Fe3 117.4(3) . . ?
C37 N34 N33 118.2(4) . . ?
C37 N34 Fe4 119.9(3) . . ?
N33 N34 Fe4 120.5(3) . . ?
C37 N35 H35A 120.0 . . ?
C37 N35 H35B 120.0 . . ?
H35A N35 H35B 120.0 . . ?
C42 N36 C38 119.3(4) . . ?
C42 N36 Fe4 120.7(3) . . ?
C38 N36 Fe4 118.3(3) . . ?
C43 N37 C47 119.8(4) . . ?
C43 N37 Fe4 121.4(3) . . ?
C47 N37 Fe4 118.7(3) . . ?
C48 N38 H38A 120.0 . . ?
C48 N38 H38B 120.0 . . ?
H38A N38 H38B 120.0 . . ?
C48 N39 N40 115.8(4) . . ?
C48 N39 Fe4 123.0(4) . . ?
N40 N39 Fe4 121.2(3) . . ?
C49 N40 N39 108.5(4) . . ?
C49 N41 Fe3 117.2(3) . . ?
C49 N41 Fe4 113.4(3) . . ?
Fe3 N41 Fe4 122.14(16) . . ?
C50 N42 C54 118.0(5) . . ?
C50 N42 Fe3 116.0(3) . . ?
C54 N42 Fe3 126.1(4) . . ?
O112 Cl11 O111 111.3(3) . . ?
O112 Cl11 O114 109.8(2) . . ?
O111 Cl11 O114 110.2(3) . . ?
O112 Cl11 O113 108.1(3) . . ?
O111 Cl11 O113 109.2(3) . . ?
O114 Cl11 O113 108.0(3) . . ?
O122 Cl12 O123 110.8(3) . . ?
O122 Cl12 O121 109.0(3) . . ?
O123 Cl12 O121 110.1(2) . . ?
O122 Cl12 O124 110.6(3) . . ?
O123 Cl12 O124 107.9(3) . . ?
O121 Cl12 O124 108.5(3) . . ?
O134 Cl13 O132 109.8(7) . . ?
O134 Cl13 O133 113.8(8) . . ?
O132 Cl13 O133 108.6(7) . . ?
O134 Cl13 O131 108.2(6) . . ?
O132 Cl13 O131 106.7(5) . . ?
O133 Cl13 O131 109.5(7) . . ?
O332 Cl33 O331 110.1(17) . . ?
O332 Cl33 O334 109.8(18) . . ?
O331 Cl33 O334 111.7(19) . . ?
O332 Cl33 O333 108.6(17) . . ?
O331 Cl33 O333 111.3(18) . . ?
O334 Cl33 O333 105.2(16) . . ?
O144 Cl14 O141 111.9(3) . . ?
O144 Cl14 O143 110.2(3) . . ?
O141 Cl14 O143 107.7(3) . . ?
O144 Cl14 O142 109.6(3) . . ?
O141 Cl14 O142 108.9(3) . . ?
O143 Cl14 O142 108.6(3) . . ?
O152 Cl15 O154 112.7(5) . . ?
O152 Cl15 O151 112.0(4) . . ?
O154 Cl15 O151 108.7(3) . . ?
O152 Cl15 O153 108.1(3) . . ?
O154 Cl15 O153 107.3(4) . . ?
O151 Cl15 O153 107.8(3) . . ?
O162 Cl16 O164 110.4(4) . . ?
O162 Cl16 O163 109.6(5) . . ?
O164 Cl16 O163 109.4(3) . . ?
O162 Cl16 O161 109.7(4) . . ?
O164 Cl16 O161 107.8(4) . . ?
O163 Cl16 O161 110.0(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    1.452
_refine_diff_density_min   -0.954
_refine_diff_density_rms    0.120
