
data_[4][OTf]
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C78.92 H95.01 F3 Fe4 N8 O4.98 S5'
_chemical_formula_weight          1676.10
 
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'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            167
_space_group_name_H-M_alt         'R -3 c :H'
_space_group_name_Hall            '-R 3 2"c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z+1/2'
 'x-y, -y, -z+1/2'
 '-x, -x+y, -z+1/2'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+5/6'
 'x-y+2/3, -y+1/3, -z+5/6'
 '-x+2/3, -x+y+1/3, -z+5/6'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+7/6'
 'x-y+1/3, -y+2/3, -z+7/6'
 '-x+1/3, -x+y+2/3, -z+7/6'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z-1/2'
 '-x+y, y, z-1/2'
 'x, x-y, z-1/2'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z-1/6'
 '-x+y+2/3, y+1/3, z-1/6'
 'x+2/3, x-y+1/3, z-1/6'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+1/6'
 '-x+y+1/3, y+2/3, z+1/6'
 'x+1/3, x-y+2/3, z+1/6'
 
_cell_length_a                    22.8252(11)
_cell_length_b                    22.8252(11)
_cell_length_c                    53.979(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      24355(3)
_cell_formula_units_Z             12
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9970
_cell_measurement_theta_min       2.20
_cell_measurement_theta_max       29.36
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.371
_exptl_crystal_F_000              10505
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.600
_exptl_crystal_size_mid           0.600
_exptl_crystal_size_min           0.500
_exptl_absorpt_coefficient_mu     0.890
_shelx_estimated_absorpt_T_min    0.617
_shelx_estimated_absorpt_T_max    0.665
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6941
_exptl_absorpt_correction_T_max   0.7461
_exptl_absorpt_process_details    'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  8.3
_diffrn_reflns_number             377657
_diffrn_reflns_av_unetI/netI      0.0121
_diffrn_reflns_av_R_equivalents   0.0450
_diffrn_reflns_limit_h_min        -32
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_k_min        -32
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -76
_diffrn_reflns_limit_l_max        77
_diffrn_reflns_theta_min          1.277
_diffrn_reflns_theta_max          30.554
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              8290
_reflns_number_gt                 6332
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           
;
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD.
 The instrument was purchased with the help of funding from the
 National Science Foundation (NSF) under Grant Number
 CHE-0946721.  Please acknowledge this grant in all publications
 of this structure.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+58.5342P] 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          8290
_refine_ls_number_parameters      705
_refine_ls_number_restraints      1977
_refine_ls_R_factor_all           0.0542
_refine_ls_R_factor_gt            0.0351
_refine_ls_wR_factor_ref          0.0950
_refine_ls_wR_factor_gt           0.0806
_refine_ls_goodness_of_fit_ref    1.139
_refine_ls_restrained_S_all       1.071
_refine_ls_shift/su_max           0.003
_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_site_symmetry_order
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.666667 0.333333 0.49545(2) 0.02523(13) Uani 1 3 d S T P A .
Fe2 Fe 0.70436(2) 0.41346(2) 0.46486(2) 0.02454(6) Uani 1 1 d . . . . .
C1 C 0.75716(8) 0.51467(8) 0.47325(3) 0.0258(3) Uani 1 1 d D U . . .
S2 S 0.60927(8) 0.38759(7) 0.44332(2) 0.0248(2) Uani 0.6667 1 d . U P A 2
C13A C 0.7132(3) 0.5652(4) 0.44225(11) 0.0304(11) Uani 0.6667 1 d D U P B 2
C14A C 0.6565(3) 0.5703(3) 0.44803(9) 0.0474(11) Uani 0.6667 1 d D U P B 2
C15A C 0.6186(2) 0.5733(3) 0.42828(11) 0.0714(15) Uani 0.6667 1 d D U P B 2
H15A H 0.579698 0.576976 0.431643 0.086 Uiso 0.6667 1 calc R U P B 2
C16A C 0.6360(3) 0.5709(3) 0.40417(10) 0.0794(17) Uani 0.6667 1 d D U P B 2
C17A C 0.6925(3) 0.5658(3) 0.39943(8) 0.0650(13) Uani 0.6667 1 d D U P B 2
H17A H 0.704658 0.564558 0.382688 0.078 Uiso 0.6667 1 calc R U P B 2
C18A C 0.7323(3) 0.5623(4) 0.41805(9) 0.0377(11) Uani 0.6667 1 d D U P B 2
C19A C 0.6378(3) 0.5733(3) 0.47466(10) 0.0660(14) Uani 0.6667 1 d D U P B 2
H19D H 0.593842 0.571046 0.475250 0.099 Uiso 0.6667 1 calc R U P B 2
H19E H 0.672305 0.615793 0.482172 0.099 Uiso 0.6667 1 calc R U P B 2
H19F H 0.635273 0.535054 0.483839 0.099 Uiso 0.6667 1 calc R U P B 2
C20A C 0.5933(4) 0.5739(5) 0.38294(12) 0.146(3) Uani 0.6667 1 d D U P B 2
H20D H 0.606510 0.621129 0.379635 0.219 Uiso 0.6667 1 calc R U P B 2
H20E H 0.545355 0.548575 0.387533 0.219 Uiso 0.6667 1 calc R U P B 2
H20F H 0.600626 0.553861 0.368040 0.219 Uiso 0.6667 1 calc R U P B 2
C21A C 0.7939(3) 0.5567(3) 0.41256(10) 0.0477(11) Uani 0.6667 1 d D U P B 2
H21D H 0.800062 0.556717 0.394589 0.072 Uiso 0.6667 1 calc R U P B 2
H21E H 0.788059 0.514450 0.419578 0.072 Uiso 0.6667 1 calc R U P B 2
H21F H 0.833867 0.595158 0.419942 0.072 Uiso 0.6667 1 calc R U P B 2
N1A N 0.8054(3) 0.5443(3) 0.49144(11) 0.0304(11) Uani 0.6667 1 d D U P B 2
C2A C 0.8331(3) 0.6140(3) 0.49126(10) 0.0418(12) Uani 0.6667 1 d D U P B 2
H2A H 0.867775 0.645520 0.501865 0.050 Uiso 0.6667 1 calc R U P B 2
N2A N 0.7559(3) 0.5672(3) 0.46241(12) 0.0287(14) Uani 0.6667 1 d D U P B 2
C3A C 0.8019(3) 0.6285(3) 0.47347(12) 0.0374(13) Uani 0.6667 1 d D U P B 2
H3A H 0.809569 0.672125 0.469145 0.045 Uiso 0.6667 1 calc R U P B 2
C4A C 0.8270(4) 0.5088(5) 0.50803(11) 0.0282(11) Uani 0.6667 1 d D U P B 2
C5A C 0.8818(4) 0.5017(4) 0.50118(12) 0.0315(13) Uani 0.6667 1 d D U P B 2
C6A C 0.9032(5) 0.4699(5) 0.51822(13) 0.0343(14) Uani 0.6667 1 d D U P B 2
H6A H 0.940577 0.464333 0.514020 0.041 Uiso 0.6667 1 calc R U P B 2
C7A C 0.8719(6) 0.4462(7) 0.54096(16) 0.0346(15) Uani 0.6667 1 d D U P B 2
C8A C 0.8174(5) 0.4542(7) 0.54682(15) 0.0336(12) Uani 0.6667 1 d D U P B 2
H8A H 0.795214 0.437692 0.562253 0.040 Uiso 0.6667 1 calc R U P B 2
C9A C 0.7940(6) 0.4859(8) 0.53073(16) 0.0331(15) Uani 0.6667 1 d D U P B 2
C10A C 0.9173(6) 0.5260(5) 0.47654(16) 0.0408(13) Uani 0.6667 1 d D U P B 2
H10D H 0.945915 0.506023 0.473553 0.061 Uiso 0.6667 1 calc R U P B 2
H10E H 0.945336 0.575433 0.476761 0.061 Uiso 0.6667 1 calc R U P B 2
H10F H 0.883496 0.512325 0.463313 0.061 Uiso 0.6667 1 calc R U P B 2
C11A C 0.8999(7) 0.4142(8) 0.5584(2) 0.051(3) Uani 0.6667 1 d D U P B 2
H11D H 0.875699 0.404029 0.574242 0.077 Uiso 0.6667 1 calc R U P B 2
H11E H 0.948143 0.445620 0.561202 0.077 Uiso 0.6667 1 calc R U P B 2
H11F H 0.893893 0.372278 0.551085 0.077 Uiso 0.6667 1 calc R U P B 2
C12A C 0.7337(6) 0.4931(8) 0.5371(3) 0.048(2) Uani 0.6667 1 d D U P B 2
H12D H 0.716060 0.472776 0.553329 0.072 Uiso 0.6667 1 calc R U P B 2
H12E H 0.698422 0.469953 0.524505 0.072 Uiso 0.6667 1 calc R U P B 2
H12F H 0.747187 0.541124 0.537491 0.072 Uiso 0.6667 1 calc R U P B 2
S2A S 0.61379(15) 0.37710(14) 0.43731(4) 0.0222(4) Uani 0.3333 1 d . U P A 1
C13 C 0.7106(7) 0.5712(9) 0.4457(2) 0.031(2) Uani 0.3333 1 d D U P B 1
C14 C 0.6584(5) 0.5779(6) 0.45606(15) 0.042(2) Uani 0.3333 1 d D U P B 1
C15 C 0.6135(5) 0.5830(5) 0.44021(14) 0.0509(19) Uani 0.3333 1 d D U P B 1
H15 H 0.577369 0.587072 0.447081 0.061 Uiso 0.3333 1 calc R U P B 1
C16 C 0.6194(4) 0.5825(4) 0.41477(15) 0.0402(14) Uani 0.3333 1 d D U P B 1
C17 C 0.6706(4) 0.5738(4) 0.40505(13) 0.0359(14) Uani 0.3333 1 d D U P B 1
H17 H 0.674032 0.571206 0.387587 0.043 Uiso 0.3333 1 calc R U P B 1
C18 C 0.7177(6) 0.5685(8) 0.42036(18) 0.0296(17) Uani 0.3333 1 d D U P B 1
C19 C 0.6545(7) 0.5841(9) 0.48358(16) 0.080(4) Uani 0.3333 1 d D U P B 1
H19A H 0.615699 0.589581 0.487645 0.120 Uiso 0.3333 1 calc R U P B 1
H19B H 0.696177 0.623546 0.489479 0.120 Uiso 0.3333 1 calc R U P B 1
H19C H 0.649183 0.543179 0.491604 0.120 Uiso 0.3333 1 calc R U P B 1
C20 C 0.5729(4) 0.5946(4) 0.39786(14) 0.0535(17) Uani 0.3333 1 d D U P B 1
H20A H 0.587401 0.597185 0.380615 0.080 Uiso 0.3333 1 calc R U P B 1
H20B H 0.574987 0.637155 0.402456 0.080 Uiso 0.3333 1 calc R U P B 1
H20C H 0.526286 0.557192 0.399645 0.080 Uiso 0.3333 1 calc R U P B 1
C21 C 0.7737(5) 0.5612(6) 0.40975(18) 0.0376(18) Uani 0.3333 1 d D U P B 1
H21A H 0.768393 0.556095 0.391733 0.056 Uiso 0.3333 1 calc R U P B 1
H21B H 0.772604 0.521097 0.416841 0.056 Uiso 0.3333 1 calc R U P B 1
H21C H 0.817087 0.601444 0.413690 0.056 Uiso 0.3333 1 calc R U P B 1
N1 N 0.8132(6) 0.5431(6) 0.4875(2) 0.027(2) Uani 0.3333 1 d D U P B 1
C2 C 0.8496(5) 0.6133(6) 0.48658(19) 0.0303(17) Uani 0.3333 1 d D U P B 1
H2 H 0.888632 0.642564 0.495985 0.036 Uiso 0.3333 1 calc R U P B 1
N2 N 0.7611(6) 0.5718(6) 0.4622(2) 0.029(3) Uani 0.3333 1 d D U P B 1
C3 C 0.8185(5) 0.6313(5) 0.4697(2) 0.030(2) Uani 0.3333 1 d D U P B 1
H3 H 0.832706 0.675830 0.464018 0.036 Uiso 0.3333 1 calc R U P B 1
C4 C 0.8323(7) 0.5058(9) 0.5038(2) 0.027(2) Uani 0.3333 1 d D U P B 1
C5 C 0.8857(7) 0.4966(8) 0.4967(2) 0.029(2) Uani 0.3333 1 d D U P B 1
C6 C 0.9080(9) 0.4659(10) 0.5135(2) 0.030(2) Uani 0.3333 1 d D U P B 1
H6 H 0.943658 0.458101 0.508912 0.037 Uiso 0.3333 1 calc R U P B 1
C7 C 0.8796(11) 0.4466(14) 0.5366(3) 0.030(2) Uani 0.3333 1 d D U P B 1
C8 C 0.8256(11) 0.4552(14) 0.5427(3) 0.034(2) Uani 0.3333 1 d D U P B 1
H8 H 0.804796 0.439925 0.558405 0.041 Uiso 0.3333 1 calc R U P B 1
C9 C 0.8004(12) 0.4855(14) 0.5267(3) 0.028(2) Uani 0.3333 1 d D U P B 1
C10 C 0.9189(13) 0.5223(13) 0.4720(3) 0.055(5) Uani 0.3333 1 d D U P B 1
H10A H 0.927976 0.488658 0.464376 0.082 Uiso 0.3333 1 calc R U P B 1
H10B H 0.961609 0.564752 0.474325 0.082 Uiso 0.3333 1 calc R U P B 1
H10C H 0.888907 0.530099 0.461300 0.082 Uiso 0.3333 1 calc R U P B 1
C11 C 0.9031(13) 0.4136(14) 0.5554(4) 0.047(4) Uani 0.3333 1 d D U P B 1
H11A H 0.864085 0.379255 0.564703 0.070 Uiso 0.3333 1 calc R U P B 1
H11B H 0.935091 0.448026 0.566928 0.070 Uiso 0.3333 1 calc R U P B 1
H11C H 0.925486 0.392211 0.546895 0.070 Uiso 0.3333 1 calc R U P B 1
C12 C 0.7426(11) 0.4944(14) 0.5345(5) 0.041(3) Uani 0.3333 1 d D U P B 1
H12A H 0.739660 0.493548 0.552615 0.061 Uiso 0.3333 1 calc R U P B 1
H12B H 0.700451 0.457711 0.527601 0.061 Uiso 0.3333 1 calc R U P B 1
H12C H 0.749749 0.537946 0.528358 0.061 Uiso 0.3333 1 calc R U P B 1
N1P N 0.6873(2) 0.3122(2) 0.38992(7) 0.0261(8) Uani 0.3333 1 d . U P A -1
C1P C 0.7441(3) 0.3582(3) 0.37806(11) 0.0278(11) Uani 0.3333 1 d . U P A -1
H1P H 0.776354 0.396252 0.387236 0.033 Uiso 0.3333 1 calc R U P A -1
C2P C 0.7583(3) 0.3535(3) 0.35375(9) 0.0276(10) Uani 0.3333 1 d . U P A -1
H2P H 0.798993 0.387738 0.346429 0.033 Uiso 0.3333 1 calc R U P A -1
C3P C 0.7114(3) 0.2965(2) 0.33954(9) 0.0291(9) Uani 0.3333 1 d . U P A -1
C4P C 0.6528(3) 0.2475(4) 0.35206(13) 0.0312(14) Uani 0.3333 1 d . U P A -1
H4P H 0.620536 0.207861 0.343640 0.037 Uiso 0.3333 1 calc R U P A -1
C5P C 0.6428(3) 0.2575(3) 0.37646(11) 0.0281(11) Uani 0.3333 1 d . U P A -1
H5P H 0.602610 0.224290 0.384356 0.034 Uiso 0.3333 1 calc R U P A -1
Fe1 Fe 0.6707(5) 0.3258(5) 0.42567(2) 0.0213(4) Uani 0.3333 1 d . . P A -1
N2P N 0.7222(3) 0.2909(3) 0.31528(11) 0.0319(12) Uani 0.3333 1 d . U P A -1
C6P C 0.7864(3) 0.3402(3) 0.30353(10) 0.0408(13) Uani 0.3333 1 d . U P A -1
H6PA H 0.782484 0.334137 0.285519 0.061 Uiso 0.3333 1 calc R U P A -1
H6PB H 0.822891 0.333053 0.309581 0.061 Uiso 0.3333 1 calc R U P A -1
H6PC H 0.796704 0.386151 0.307685 0.061 Uiso 0.3333 1 calc R U P A -1
C7P C 0.6809(3) 0.2271(3) 0.30208(10) 0.0390(12) Uani 0.3333 1 d . U P A -1
H7PA H 0.687249 0.235037 0.284186 0.059 Uiso 0.3333 1 calc R U P A -1
H7PB H 0.633093 0.209180 0.306217 0.059 Uiso 0.3333 1 calc R U P A -1
H7PC H 0.694594 0.194371 0.306994 0.059 Uiso 0.3333 1 calc R U P A -1
S5 S 0.21627(7) 0.22429(7) 0.49339(3) 0.0338(3) Uani 0.3333 1 d D U P C 1
O1 O 0.27552(19) 0.2654(2) 0.50813(7) 0.0411(9) Uani 0.3333 1 d D U P C 1
O2 O 0.2064(2) 0.15919(19) 0.48639(8) 0.0433(10) Uani 0.3333 1 d D U P C 1
O3 O 0.15664(19) 0.2252(2) 0.50149(9) 0.0490(11) Uani 0.3333 1 d D U P C 1
F1 F 0.2912(3) 0.2735(3) 0.45368(9) 0.0476(12) Uani 0.3333 1 d D U P C 1
F2 F 0.2475(3) 0.3326(2) 0.46710(10) 0.0594(11) Uani 0.3333 1 d D U P C 1
F3 F 0.1845(3) 0.2374(3) 0.44811(10) 0.0583(13) Uani 0.3333 1 d D U P C 1
C1T C 0.2368(3) 0.2699(3) 0.46384(14) 0.0442(14) Uani 0.3333 1 d D U P C 1
O1C O 0.4709(5) 0.4090(5) 0.39994(19) 0.124(3) Uani 0.405(6) 1 d D U P D 2
C1C C 0.4059(4) 0.3628(4) 0.41056(18) 0.086(3) Uani 0.405(6) 1 d D U P D 2
H1CA H 0.386398 0.387309 0.419219 0.103 Uiso 0.405(6) 1 calc R U P D 2
H1CB H 0.409092 0.331112 0.422284 0.103 Uiso 0.405(6) 1 calc R U P D 2
C2C C 0.3662(6) 0.3273(7) 0.3887(2) 0.097(4) Uani 0.405(6) 1 d D U P D 2
H2CA H 0.366947 0.284745 0.386203 0.117 Uiso 0.405(6) 1 calc R U P D 2
H2CB H 0.318595 0.315961 0.390931 0.117 Uiso 0.405(6) 1 calc R U P D 2
C3C C 0.3949(11) 0.3706(12) 0.3675(3) 0.148(7) Uani 0.405(6) 1 d D U P D 2
H3CA H 0.367008 0.390947 0.362772 0.178 Uiso 0.405(6) 1 calc R U P D 2
H3CB H 0.396813 0.344375 0.353194 0.178 Uiso 0.405(6) 1 calc R U P D 2
C4C C 0.4656(11) 0.4254(8) 0.3746(3) 0.150(7) Uani 0.405(6) 1 d D U P D 2
H4CA H 0.500158 0.423703 0.364053 0.180 Uiso 0.405(6) 1 calc R U P D 2
H4CB H 0.470387 0.470902 0.373288 0.180 Uiso 0.405(6) 1 calc R U P D 2
O1D O 0.2154(6) 0.2550(7) 0.4802(3) 0.122(5) Uani 0.259(6) 1 d D U P E 3
C1D C 0.1815(8) 0.2627(12) 0.4596(4) 0.109(8) Uani 0.259(6) 1 d D U P E 3
H1D H 0.134167 0.241526 0.456632 0.131 Uiso 0.259(6) 1 calc R U P E 3
C2D C 0.2351(7) 0.3096(12) 0.4445(4) 0.120(7) Uani 0.259(6) 1 d D U P E 3
H2D H 0.231644 0.331435 0.430019 0.144 Uiso 0.259(6) 1 calc R U P E 3
C3D C 0.2948(8) 0.3171(16) 0.4553(5) 0.113(7) Uani 0.259(6) 1 d D U P E 3
H3D H 0.337505 0.335692 0.447315 0.136 Uiso 0.259(6) 1 calc R U P E 3
C4D C 0.2826(6) 0.2950(7) 0.4778(3) 0.088(4) Uani 0.259(6) 1 d D U P E 3
H4D H 0.315329 0.305214 0.490371 0.105 Uiso 0.259(6) 1 calc R U P E 3
 
 
_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
S1 Fe2 2.2883(5) 3_665 ?
S1 Fe2 2.2883(5) 2_655 ?
S1 Fe2 2.2884(5) . ?
Fe2 C1 2.0520(16) . ?
Fe2 S2 2.2650(15) . ?
Fe2 S2A 2.291(3) 3_665 ?
Fe2 S2 2.3123(15) 3_665 ?
Fe2 S2A 2.337(3) . ?
Fe2 Fe2 2.7447(4) 2_655 ?
Fe2 Fe2 2.7448(4) 3_665 ?
Fe2 Fe1 2.745(5) . ?
C1 N2A 1.348(6) . ?
C1 N1 1.349(11) . ?
C1 N1A 1.374(6) . ?
C1 N2 1.394(11) . ?
C13A C18A 1.389(6) . ?
C13A C14A 1.391(6) . ?
C13A N2A 1.446(6) . ?
C14A C15A 1.396(6) . ?
C14A C19A 1.510(6) . ?
C15A C16A 1.370(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.376(7) . ?
C16A C20A 1.528(6) . ?
C17A C18A 1.383(6) . ?
C17A H17A 0.9500 . ?
C18A C21A 1.505(6) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
N1A C2A 1.388(6) . ?
N1A C4A 1.449(5) . ?
C2A C3A 1.331(6) . ?
C2A H2A 0.9500 . ?
N2A C3A 1.396(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A C9A 1.396(6) . ?
C5A C6A 1.402(6) . ?
C5A C10A 1.511(6) . ?
C6A C7A 1.387(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.381(6) . ?
C7A C11A 1.515(7) . ?
C8A C9A 1.397(6) . ?
C8A H8A 0.9500 . ?
C9A C12A 1.505(7) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
S2A Fe1 2.231(3) . ?
C13 C18 1.383(10) . ?
C13 C14 1.392(10) . ?
C13 N2 1.451(11) . ?
C14 C15 1.383(9) . ?
C14 C19 1.499(9) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(9) . ?
C16 C20 1.527(8) . ?
C17 C18 1.408(9) . ?
C17 H17 0.9500 . ?
C18 C21 1.485(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 C2 1.390(11) . ?
N1 C4 1.433(10) . ?
C2 C3 1.339(11) . ?
C2 H2 0.9500 . ?
N2 C3 1.396(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(10) . ?
C4 C9 1.392(10) . ?
C5 C6 1.389(11) . ?
C5 C10 1.500(11) . ?
C6 C7 1.370(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(11) . ?
C7 C11 1.515(12) . ?
C8 C9 1.395(11) . ?
C8 H8 0.9500 . ?
C9 C12 1.493(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1P C1P 1.354(7) . ?
N1P C5P 1.361(7) . ?
N1P Fe1 2.019(4) . ?
C1P C2P 1.369(7) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.426(7) . ?
C2P H2P 0.9500 . ?
C3P N2P 1.351(7) . ?
C3P C4P 1.414(8) . ?
C4P C5P 1.375(9) . ?
C4P H4P 0.9500 . ?
C5P H5P 0.9500 . ?
N2P C7P 1.465(8) . ?
N2P C6P 1.472(8) . ?
C6P H6PA 0.9800 . ?
C6P H6PB 0.9800 . ?
C6P H6PC 0.9800 . ?
C7P H7PA 0.9800 . ?
C7P H7PB 0.9800 . ?
C7P H7PC 0.9800 . ?
S5 O2 1.437(4) . ?
S5 O3 1.440(4) . ?
S5 O1 1.440(4) . ?
S5 C1T 1.833(8) . ?
F1 C1T 1.322(7) . ?
F2 C1T 1.337(7) . ?
F3 C1T 1.345(8) . ?
O1C C4C 1.440(15) . ?
O1C C1C 1.442(11) . ?
C1C C2C 1.463(12) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.438(16) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.52(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
O1D C4D 1.343(17) . ?
O1D C1D 1.415(18) . ?
C1D C2D 1.41(2) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.41(2) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.29(3) . ?
C3D H3D 0.9500 . ?
C4D H4D 0.9500 . ?
 
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
Fe2 S1 Fe2 73.701(19) 3_665 2_655 ?
Fe2 S1 Fe2 73.700(19) 3_665 . ?
Fe2 S1 Fe2 73.700(19) 2_655 . ?
C1 Fe2 S2 110.71(6) . . ?
C1 Fe2 S1 121.00(4) . . ?
S2 Fe2 S1 103.51(4) . . ?
C1 Fe2 S2A 110.79(8) . 3_665 ?
S2 Fe2 S2A 102.25(6) . 3_665 ?
S1 Fe2 S2A 106.78(7) . 3_665 ?
C1 Fe2 S2 106.25(6) . 3_665 ?
S2 Fe2 S2 113.29(5) . 3_665 ?
S1 Fe2 S2 102.03(4) . 3_665 ?
S2A Fe2 S2 11.09(4) 3_665 3_665 ?
C1 Fe2 S2A 117.24(8) . . ?
S1 Fe2 S2A 105.25(7) . . ?
S2A Fe2 S2A 91.46(9) 3_665 . ?
C1 Fe2 Fe2 150.69(5) . 2_655 ?
S2 Fe2 Fe2 53.95(4) . 2_655 ?
S1 Fe2 Fe2 53.147(9) . 2_655 ?
S2A Fe2 Fe2 97.61(7) 3_665 2_655 ?
S2 Fe2 Fe2 102.98(4) 3_665 2_655 ?
S2A Fe2 Fe2 52.85(7) . 2_655 ?
C1 Fe2 Fe2 144.53(5) . 3_665 ?
S2 Fe2 Fe2 104.28(3) . 3_665 ?
S1 Fe2 Fe2 53.147(10) . 3_665 ?
S2A Fe2 Fe2 54.40(7) 3_665 3_665 ?
S2 Fe2 Fe2 52.37(4) 3_665 3_665 ?
S2A Fe2 Fe2 96.50(6) . 3_665 ?
Fe2 Fe2 Fe2 60.0 2_655 3_665 ?
C1 Fe2 Fe1 141.60(18) . . ?
S1 Fe2 Fe1 96.72(14) . . ?
S2A Fe2 Fe1 44.7(2) 3_665 . ?
S2A Fe2 Fe1 51.32(14) . . ?
Fe2 Fe2 Fe1 58.8(2) 2_655 . ?
Fe2 Fe2 Fe1 54.51(3) 3_665 . ?
N2A C1 N1A 104.0(4) . . ?
N1 C1 N2 101.1(6) . . ?
N2A C1 Fe2 130.1(3) . . ?
N1 C1 Fe2 123.3(5) . . ?
N1A C1 Fe2 125.9(3) . . ?
N2 C1 Fe2 133.2(5) . . ?
Fe2 S2 Fe2 73.68(4) . 2_655 ?
C18A C13A C14A 122.9(5) . . ?
C18A C13A N2A 119.1(5) . . ?
C14A C13A N2A 117.9(5) . . ?
C13A C14A C15A 117.2(5) . . ?
C13A C14A C19A 120.8(5) . . ?
C15A C14A C19A 121.9(5) . . ?
C16A C15A C14A 121.6(5) . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C15A C16A C17A 118.9(4) . . ?
C15A C16A C20A 120.4(6) . . ?
C17A C16A C20A 120.7(6) . . ?
C16A C17A C18A 122.7(4) . . ?
C16A C17A H17A 118.6 . . ?
C18A C17A H17A 118.6 . . ?
C17A C18A C13A 116.7(5) . . ?
C17A C18A C21A 122.1(4) . . ?
C13A C18A C21A 121.2(4) . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C16A C20A H20D 109.5 . . ?
C16A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C16A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C1 N1A C2A 110.7(4) . . ?
C1 N1A C4A 125.4(6) . . ?
C2A N1A C4A 123.9(6) . . ?
C3A C2A N1A 107.2(4) . . ?
C3A C2A H2A 126.4 . . ?
N1A C2A H2A 126.4 . . ?
C1 N2A C3A 111.4(4) . . ?
C1 N2A C13A 127.8(6) . . ?
C3A N2A C13A 120.8(6) . . ?
C2A C3A N2A 106.7(4) . . ?
C2A C3A H3A 126.6 . . ?
N2A C3A H3A 126.6 . . ?
C5A C4A C9A 122.6(5) . . ?
C5A C4A N1A 118.6(5) . . ?
C9A C4A N1A 118.8(5) . . ?
C4A C5A C6A 116.9(5) . . ?
C4A C5A C10A 122.6(6) . . ?
C6A C5A C10A 120.4(6) . . ?
C7A C6A C5A 122.5(6) . . ?
C7A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
C8A C7A C6A 118.2(6) . . ?
C8A C7A C11A 123.1(7) . . ?
C6A C7A C11A 118.6(7) . . ?
C7A C8A C9A 122.0(6) . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A H8A 119.0 . . ?
C4A C9A C8A 117.7(6) . . ?
C4A C9A C12A 120.7(7) . . ?
C8A C9A C12A 121.5(7) . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A H11D 109.5 . . ?
C7A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C7A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Fe1 S2A Fe2 73.21(18) . 2_655 ?
Fe1 S2A Fe2 73.8(2) . . ?
Fe2 S2A Fe2 72.76(8) 2_655 . ?
C18 C13 C14 121.8(9) . . ?
C18 C13 N2 119.9(9) . . ?
C14 C13 N2 118.2(9) . . ?
C15 C14 C13 118.2(8) . . ?
C15 C14 C19 121.6(8) . . ?
C13 C14 C19 120.1(8) . . ?
C16 C15 C14 122.3(7) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C20 120.9(7) . . ?
C17 C16 C20 120.9(7) . . ?
C16 C17 C18 121.7(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.8(8) . . ?
C13 C18 C21 120.8(8) . . ?
C17 C18 C21 121.4(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C2 114.2(7) . . ?
C1 N1 C4 124.2(10) . . ?
C2 N1 C4 121.5(11) . . ?
C3 C2 N1 106.0(7) . . ?
C3 C2 H2 127.0 . . ?
N1 C2 H2 127.0 . . ?
C1 N2 C3 112.1(7) . . ?
C1 N2 C13 125.0(11) . . ?
C3 N2 C13 122.8(12) . . ?
C2 C3 N2 106.4(7) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 123.0(9) . . ?
C5 C4 N1 118.1(9) . . ?
C9 C4 N1 118.7(9) . . ?
C6 C5 C4 117.9(10) . . ?
C6 C5 C10 122.3(12) . . ?
C4 C5 C10 119.7(12) . . ?
C7 C6 C5 121.5(11) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.8(11) . . ?
C6 C7 C11 122.9(13) . . ?
C8 C7 C11 118.3(13) . . ?
C7 C8 C9 122.8(11) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C4 C9 C8 116.0(10) . . ?
C4 C9 C12 123.6(12) . . ?
C8 C9 C12 120.4(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1P N1P C5P 116.4(4) . . ?
C1P N1P Fe1 120.9(5) . . ?
C5P N1P Fe1 122.7(5) . . ?
N1P C1P C2P 124.5(5) . . ?
N1P C1P H1P 117.8 . . ?
C2P C1P H1P 117.8 . . ?
C1P C2P C3P 119.2(5) . . ?
C1P C2P H2P 120.4 . . ?
C3P C2P H2P 120.4 . . ?
N2P C3P C4P 122.3(6) . . ?
N2P C3P C2P 121.2(5) . . ?
C4P C3P C2P 116.5(5) . . ?
C5P C4P C3P 119.8(6) . . ?
C5P C4P H4P 120.1 . . ?
C3P C4P H4P 120.1 . . ?
N1P C5P C4P 123.6(5) . . ?
N1P C5P H5P 118.2 . . ?
C4P C5P H5P 118.2 . . ?
N1P Fe1 S2A 123.49(16) . . ?
N1P Fe1 Fe2 147.4(5) . . ?
S2A Fe1 Fe2 54.84(10) . . ?
C3P N2P C7P 120.6(5) . . ?
C3P N2P C6P 120.3(5) . . ?
C7P N2P C6P 116.8(5) . . ?
N2P C6P H6PA 109.5 . . ?
N2P C6P H6PB 109.5 . . ?
H6PA C6P H6PB 109.5 . . ?
N2P C6P H6PC 109.5 . . ?
H6PA C6P H6PC 109.5 . . ?
H6PB C6P H6PC 109.5 . . ?
N2P C7P H7PA 109.5 . . ?
N2P C7P H7PB 109.5 . . ?
H7PA C7P H7PB 109.5 . . ?
N2P C7P H7PC 109.5 . . ?
H7PA C7P H7PC 109.5 . . ?
H7PB C7P H7PC 109.5 . . ?
O2 S5 O3 115.7(3) . . ?
O2 S5 O1 115.4(3) . . ?
O3 S5 O1 114.2(2) . . ?
O2 S5 C1T 102.8(3) . . ?
O3 S5 C1T 103.3(3) . . ?
O1 S5 C1T 102.8(3) . . ?
F1 C1T F2 108.9(6) . . ?
F1 C1T F3 108.6(6) . . ?
F2 C1T F3 108.2(6) . . ?
F1 C1T S5 111.2(5) . . ?
F2 C1T S5 110.6(5) . . ?
F3 C1T S5 109.4(5) . . ?
C4C O1C C1C 112.2(13) . . ?
O1C C1C C2C 102.1(8) . . ?
O1C C1C H1CA 111.3 . . ?
C2C C1C H1CA 111.3 . . ?
O1C C1C H1CB 111.3 . . ?
C2C C1C H1CB 111.3 . . ?
H1CA C1C H1CB 109.2 . . ?
C3C C2C C1C 108.6(10) . . ?
C3C C2C H2CA 110.0 . . ?
C1C C2C H2CA 110.0 . . ?
C3C C2C H2CB 110.0 . . ?
C1C C2C H2CB 110.0 . . ?
H2CA C2C H2CB 108.3 . . ?
C2C C3C C4C 107.2(9) . . ?
C2C C3C H3CA 110.3 . . ?
C4C C3C H3CA 110.3 . . ?
C2C C3C H3CB 110.3 . . ?
C4C C3C H3CB 110.3 . . ?
H3CA C3C H3CB 108.5 . . ?
O1C C4C C3C 102.7(11) . . ?
O1C C4C H4CA 111.2 . . ?
C3C C4C H4CA 111.2 . . ?
O1C C4C H4CB 111.2 . . ?
C3C C4C H4CB 111.2 . . ?
H4CA C4C H4CB 109.1 . . ?
C4D O1D C1D 110.4(15) . . ?
C2D C1D O1D 103.1(11) . . ?
C2D C1D H1D 128.4 . . ?
O1D C1D H1D 128.4 . . ?
C1D C2D C3D 105.7(11) . . ?
C1D C2D H2D 127.2 . . ?
C3D C2D H2D 127.2 . . ?
C4D C3D C2D 109.6(12) . . ?
C4D C3D H3D 125.2 . . ?
C2D C3D H3D 125.2 . . ?
C3D C4D O1D 108.0(12) . . ?
C3D C4D H4D 126.0 . . ?
O1D C4D H4D 126.0 . . ?
 
_refine_diff_density_max    0.302
_refine_diff_density_min   -0.541
_refine_diff_density_rms    0.052
 
 
 
