 
data_C133_P2_map37_unkrrp210504
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Fe2 S' 
_chemical_formula_weight          143.76

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Fe'  'Fe'   0.2886   0.5448
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.0826   0.0763
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number             44
_space_group_name_H-M_alt         'I2mm'
_space_group_name_Hall            'I2mm'
 
_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'
 'x, -y, -z'
 'x, -y, z'
 'x, y, -z'
 'x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'x+1/2, -y+1/2, z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 
_cell_length_a                    5.380(3)
_cell_length_b                    6.080(12)
_cell_length_c                    9.077(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      296.9(7)
_cell_formula_units_Z             12
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used   125
_cell_measurement_theta_min     2.8000
_cell_measurement_theta_max     14.7320
 
_exptl_crystal_description        irregular
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     9.649          
_exptl_crystal_F_000              816
_exptl_transmission_factor_min    0.538
_exptl_transmission_factor_max    3.381
_exptl_crystal_size_max           0.0100
_exptl_crystal_size_mid           0.0100
_exptl_crystal_size_min           0.0100
_exptl_absorpt_coefficient_mu     2.56
_exptl_absorpt_correction_T_min                   0.56115
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.29521
_diffrn_ambient_pressure          125000000
_diffrn_radiation_type            synchrotron
_diffrn_source                    synchrotron
_diffrn_measurement_device_type   '13IDD @ APS'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             251
_diffrn_reflns_av_unetI/netI      0.0309
_diffrn_reflns_av_R_equivalents   0.0241
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.674
_diffrn_reflns_theta_max          14.805
_diffrn_reflns_theta_full         10.202
_diffrn_measured_fraction_theta_max   0.329
_diffrn_measured_fraction_theta_full  0.503
_diffrn_reflns_Laue_measured_fraction_max    0.329
_diffrn_reflns_Laue_measured_fraction_full   0.503
_diffrn_reflns_point_group_measured_fraction_max   0.240
_diffrn_reflns_point_group_measured_fraction_full  0.416
_reflns_number_total              217
_reflns_number_gt                 191
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.348
_reflns_Friedel_fraction_max      0.134
_reflns_Friedel_fraction_full     0.308
 
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1198P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 49 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.30(16)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          217
_refine_ls_number_parameters      26
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0639
_refine_ls_R_factor_gt            0.0574
_refine_ls_wR_factor_ref          0.1480
_refine_ls_wR_factor_gt           0.1421
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_restrained_S_all       1.063
_refine_ls_shift/su_max           0.000
_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
CR0 Fe 0.6420(6) 0.2321(6) 0.3722(4) 0.0116(8) Uiso 1 1 d . . . . .
CR1 Fe 0.8530(10) 0.0000 0.2064(6) 0.0121(10) Uiso 1 2 d S . P . .
CR2 Fe 0.2872(9) 0.0000 0.3015(6) 0.0136(10) Uiso 1 2 d S . P . .
CR3 Fe 0.7538(9) 0.2312(9) 0.0000 0.0122(10) Uiso 1 2 d S . P . .
CR4 Fe 0.3980(11) 0.0000 0.0000 0.0123(14) Uiso 1 4 d S . P . .
CR5 Fe 0.9311(11) 0.0000 0.5000 0.0113(12) Uiso 1 4 d S . P . .
P6 S 0.5115(9) 0.2344(8) 0.1664(8) 0.0110(10) Uiso 1 1 d . . . . .
P7 S 0.026(2) 0.0000 0.0000 0.014(2) Uiso 1 4 d S . P . .
P8 S 0.476(3) 0.0000 0.5000 0.019(2) Uiso 1 4 d S . P . .
 
_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
CR0 P6 1.995(8) . ?
CR0 P6 2.029(5) 6 ?
CR0 P8 2.034(7) . ?
CR0 P7 2.095(5) 5 ?
CR0 CR0 2.321(8) 4_556 ?
CR0 CR1 2.354(6) . ?
CR0 CR1 2.362(6) 6_455 ?
CR0 CR2 2.397(6) 6 ?
CR0 CR5 2.399(6) . ?
CR0 CR3 2.400(5) 6_455 ?
CR0 CR4 2.428(5) 5 ?
CR0 CR2 2.459(6) . ?
CR1 P7 2.092(7) 1_655 ?
CR1 P6 2.161(7) 6 ?
CR1 P6 2.161(7) 8_545 ?
CR1 P6 2.353(8) 3 ?
CR1 P6 2.353(8) . ?
CR1 CR0 2.354(6) 3 ?
CR1 CR0 2.362(6) 6 ?
CR1 CR0 2.362(6) 8_545 ?
CR1 CR3 2.402(6) 2 ?
CR1 CR3 2.402(6) . ?
CR1 CR2 2.490(6) 1_655 ?
CR2 P8 2.068(9) . ?
CR2 P6 2.212(7) 8_445 ?
CR2 P6 2.212(7) 6_455 ?
CR2 P6 2.234(7) . ?
CR2 P6 2.234(7) 3 ?
CR2 CR0 2.397(6) 8_445 ?
CR2 CR0 2.397(6) 6_455 ?
CR2 CR3 2.440(6) 6_455 ?
CR2 CR3 2.440(6) 5_445 ?
CR2 CR0 2.459(6) 3 ?
CR2 CR1 2.490(6) 1_455 ?
CR3 P6 1.995(7) 4 ?
CR3 P6 1.995(7) . ?
CR3 P8 2.024(10) 5_554 ?
CR3 P7 2.030(9) 1_655 ?
CR3 CR4 2.375(7) . ?
CR3 CR5 2.384(7) 5_454 ?
CR3 CR0 2.400(5) 6 ?
CR3 CR0 2.400(5) 7_554 ?
CR3 CR1 2.402(6) 2 ?
CR3 CR2 2.440(6) 6 ?
CR3 CR2 2.440(6) 5_554 ?
CR4 P7 2.000(12) . ?
CR4 P6 2.164(7) . ?
CR4 P6 2.164(7) 2 ?
CR4 P6 2.164(7) 4 ?
CR4 P6 2.164(7) 3 ?
CR4 CR3 2.375(7) 2 ?
CR4 CR0 2.428(5) 5_444 ?
CR4 CR0 2.428(5) 8_445 ?
CR4 CR0 2.428(5) 6_455 ?
CR4 CR0 2.428(5) 7_454 ?
CR4 CR2 2.801(6) 2 ?
CR5 P6 2.253(7) 7 ?
CR5 P6 2.253(7) 8_545 ?
CR5 P6 2.253(7) 6 ?
CR5 P6 2.253(7) 5_545 ?
CR5 CR3 2.384(7) 6 ?
CR5 CR3 2.384(7) 5_545 ?
CR5 CR0 2.399(6) 3 ?
CR5 CR0 2.399(6) 2_556 ?
CR5 CR0 2.399(6) 4_556 ?
CR5 P8 2.450(15) . ?
CR5 CR2 2.630(7) 2_656 ?
P6 CR0 2.029(5) 6_455 ?
P6 CR1 2.161(7) 6_455 ?
P6 CR2 2.212(7) 6 ?
P6 CR5 2.253(7) 5_454 ?
P7 CR3 2.030(9) 2_455 ?
P7 CR3 2.030(9) 1_455 ?
P7 CR1 2.092(7) 2_455 ?
P7 CR1 2.092(7) 1_455 ?
P7 CR0 2.095(5) 6_455 ?
P7 CR0 2.095(5) 5_444 ?
P7 CR0 2.095(5) 7_454 ?
P7 CR0 2.095(5) 8_445 ?
P8 CR3 2.024(10) 5_445 ?
P8 CR3 2.024(10) 6_455 ?
P8 CR0 2.034(7) 4_556 ?
P8 CR0 2.034(7) 3 ?
P8 CR0 2.034(7) 2_556 ?
P8 CR2 2.068(9) 2_556 ?
 
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
P6 CR0 P6 100.5(2) . 6 ?
P6 CR0 P8 112.6(3) . . ?
P6 CR0 P8 126.8(4) 6 . ?
P6 CR0 P7 114.1(3) . 5 ?
P6 CR0 P7 108.0(4) 6 5 ?
P8 CR0 P7 95.3(3) . 5 ?
P6 CR0 CR0 159.40(15) . 4_556 ?
P6 CR0 CR0 99.9(2) 6 4_556 ?
P8 CR0 CR0 55.22(18) . 4_556 ?
P7 CR0 CR0 56.36(12) 5 4_556 ?
P6 CR0 CR1 64.9(2) . . ?
P6 CR0 CR1 58.5(2) 6 . ?
P8 CR0 CR1 99.3(2) . . ?
P7 CR0 CR1 164.5(3) 5 . ?
CR0 CR0 CR1 129.72(15) 4_556 . ?
P6 CR0 CR1 58.74(19) . 6_455 ?
P6 CR0 CR1 121.6(3) 6 6_455 ?
P8 CR0 CR1 111.2(4) . 6_455 ?
P7 CR0 CR1 55.6(2) 5 6_455 ?
CR0 CR0 CR1 107.56(15) 4_556 6_455 ?
CR1 CR0 CR1 122.53(18) . 6_455 ?
P6 CR0 CR2 59.6(2) . 6 ?
P6 CR0 CR2 59.9(2) 6 6 ?
P8 CR0 CR2 171.7(4) . 6 ?
P7 CR0 CR2 86.1(2) 5 6 ?
CR0 CR0 CR2 131.10(14) 4_556 6 ?
CR1 CR0 CR2 80.2(2) . 6 ?
CR1 CR0 CR2 63.10(16) 6_455 6 ?
P6 CR0 CR5 133.2(2) . . ?
P6 CR0 CR5 60.5(2) 6 . ?
P8 CR0 CR5 66.5(4) . . ?
P7 CR0 CR5 112.5(2) 5 . ?
CR0 CR0 CR5 61.08(11) 4_556 . ?
CR1 CR0 CR5 69.15(19) . . ?
CR1 CR0 CR5 168.0(2) 6_455 . ?
CR2 CR0 CR5 120.4(2) 6 . ?
P6 CR0 CR3 98.39(17) . 6_455 ?
P6 CR0 CR3 157.9(3) 6 6_455 ?
P8 CR0 CR3 53.6(3) . 6_455 ?
P7 CR0 CR3 53.2(3) 5 6_455 ?
CR0 CR0 CR3 61.08(11) 4_556 6_455 ?
CR1 CR0 CR3 141.7(2) . 6_455 ?
CR1 CR0 CR3 60.58(18) 6_455 6_455 ?
CR2 CR0 CR3 122.56(19) 6 6_455 ?
CR5 CR0 CR3 112.6(2) . 6_455 ?
P6 CR0 CR4 129.9(2) . 5 ?
P6 CR0 CR4 57.3(2) 6 5 ?
P8 CR0 CR4 116.2(3) . 5 ?
P7 CR0 CR4 51.9(3) 5 5 ?
CR0 CR0 CR4 61.45(10) 4_556 5 ?
CR1 CR0 CR4 115.7(2) . 5 ?
CR1 CR0 CR4 93.1(2) 6_455 5 ?
CR2 CR0 CR4 70.95(18) 6 5 ?
CR5 CR0 CR4 78.21(19) . 5 ?
CR3 CR0 CR4 101.54(19) 6_455 5 ?
P6 CR0 CR2 59.1(2) . . ?
P6 CR0 CR2 140.7(3) 6 . ?
P8 CR0 CR2 53.8(3) . . ?
P7 CR0 CR2 111.1(3) 5 . ?
CR0 CR0 CR2 105.12(15) 4_556 . ?
CR1 CR0 CR2 82.15(18) . . ?
CR1 CR0 CR2 78.8(2) 6_455 . ?
CR2 CR0 CR2 118.12(19) 6 . ?
CR5 CR0 CR2 107.0(2) . . ?
CR3 CR0 CR2 60.27(17) 6_455 . ?
CR4 CR0 CR2 161.8(2) 5 . ?
P7 CR1 P6 107.6(3) 1_655 6 ?
P7 CR1 P6 107.6(3) 1_655 8_545 ?
P6 CR1 P6 96.7(4) 6 8_545 ?
P7 CR1 P6 102.1(3) 1_655 3 ?
P6 CR1 P6 147.5(3) 6 3 ?
P6 CR1 P6 86.45(18) 8_545 3 ?
P7 CR1 P6 102.1(3) 1_655 . ?
P6 CR1 P6 86.45(18) 6 . ?
P6 CR1 P6 147.5(3) 8_545 . ?
P6 CR1 P6 74.6(3) 3 . ?
P7 CR1 CR0 141.90(16) 1_655 3 ?
P6 CR1 CR0 107.2(3) 6 3 ?
P6 CR1 CR0 53.19(18) 8_545 3 ?
P6 CR1 CR0 50.2(2) 3 3 ?
P6 CR1 CR0 94.9(3) . 3 ?
P7 CR1 CR0 141.90(16) 1_655 . ?
P6 CR1 CR0 53.19(18) 6 . ?
P6 CR1 CR0 107.2(3) 8_545 . ?
P6 CR1 CR0 94.9(3) 3 . ?
P6 CR1 CR0 50.2(2) . . ?
CR0 CR1 CR0 73.6(3) 3 . ?
P7 CR1 CR0 55.7(2) 1_655 6 ?
P6 CR1 CR0 52.1(2) 6 6 ?
P6 CR1 CR0 114.6(3) 8_545 6 ?
P6 CR1 CR0 152.3(3) 3 6 ?
P6 CR1 CR0 92.84(18) . 6 ?
CR0 CR1 CR0 157.4(3) 3 6 ?
CR0 CR1 CR0 95.56(14) . 6 ?
P7 CR1 CR0 55.7(2) 1_655 8_545 ?
P6 CR1 CR0 114.6(3) 6 8_545 ?
P6 CR1 CR0 52.1(2) 8_545 8_545 ?
P6 CR1 CR0 92.84(18) 3 8_545 ?
P6 CR1 CR0 152.3(3) . 8_545 ?
CR0 CR1 CR0 95.56(14) 3 8_545 ?
CR0 CR1 CR0 157.4(3) . 8_545 ?
CR0 CR1 CR0 87.2(3) 6 8_545 ?
P7 CR1 CR3 53.2(2) 1_655 2 ?
P6 CR1 CR3 160.4(3) 6 2 ?
P6 CR1 CR3 93.9(2) 8_545 2 ?
P6 CR1 CR3 49.6(2) 3 2 ?
P6 CR1 CR3 93.5(3) . 2 ?
CR0 CR1 CR3 92.33(19) 3 2 ?
CR0 CR1 CR3 137.9(3) . 2 ?
CR0 CR1 CR3 108.3(3) 6 2 ?
CR0 CR1 CR3 60.49(17) 8_545 2 ?
P7 CR1 CR3 53.2(2) 1_655 . ?
P6 CR1 CR3 93.9(2) 6 . ?
P6 CR1 CR3 160.4(3) 8_545 . ?
P6 CR1 CR3 93.5(3) 3 . ?
P6 CR1 CR3 49.6(2) . . ?
CR0 CR1 CR3 137.9(3) 3 . ?
CR0 CR1 CR3 92.33(19) . . ?
CR0 CR1 CR3 60.49(17) 6 . ?
CR0 CR1 CR3 108.3(3) 8_545 . ?
CR3 CR1 CR3 71.6(3) 2 . ?
P7 CR1 CR2 83.8(3) 1_655 1_655 ?
P6 CR1 CR2 56.3(2) 6 1_655 ?
P6 CR1 CR2 56.3(2) 8_545 1_655 ?
P6 CR1 CR2 141.78(18) 3 1_655 ?
P6 CR1 CR2 141.78(19) . 1_655 ?
CR0 CR1 CR2 103.3(2) 3 1_655 ?
CR0 CR1 CR2 103.3(2) . 1_655 ?
CR0 CR1 CR2 59.14(17) 6 1_655 ?
CR0 CR1 CR2 59.14(17) 8_545 1_655 ?
CR3 CR1 CR2 118.6(2) 2 1_655 ?
CR3 CR1 CR2 118.6(2) . 1_655 ?
P8 CR2 P6 102.3(3) . 8_445 ?
P8 CR2 P6 102.3(3) . 6_455 ?
P6 CR2 P6 93.8(4) 8_445 6_455 ?
P8 CR2 P6 102.3(4) . . ?
P6 CR2 P6 154.2(3) 8_445 . ?
P6 CR2 P6 88.22(17) 6_455 . ?
P8 CR2 P6 102.3(4) . 3 ?
P6 CR2 P6 88.22(17) 8_445 3 ?
P6 CR2 P6 154.2(3) 6_455 3 ?
P6 CR2 P6 79.3(3) . 3 ?
P8 CR2 CR0 137.11(14) . 8_445 ?
P6 CR2 CR0 51.1(2) 8_445 8_445 ?
P6 CR2 CR0 111.4(3) 6_455 8_445 ?
P6 CR2 CR0 104.4(3) . 8_445 ?
P6 CR2 CR0 51.81(17) 3 8_445 ?
P8 CR2 CR0 137.11(14) . 6_455 ?
P6 CR2 CR0 111.4(3) 8_445 6_455 ?
P6 CR2 CR0 51.1(2) 6_455 6_455 ?
P6 CR2 CR0 51.81(17) . 6_455 ?
P6 CR2 CR0 104.4(3) 3 6_455 ?
CR0 CR2 CR0 85.6(3) 8_445 6_455 ?
P8 CR2 CR3 52.6(2) . 6_455 ?
P6 CR2 CR3 110.0(3) 8_445 6_455 ?
P6 CR2 CR3 50.5(2) 6_455 6_455 ?
P6 CR2 CR3 91.0(2) . 6_455 ?
P6 CR2 CR3 150.8(4) 3 6_455 ?
CR0 CR2 CR3 156.5(3) 8_445 6_455 ?
CR0 CR2 CR3 90.36(17) 6_455 6_455 ?
P8 CR2 CR3 52.6(2) . 5_445 ?
P6 CR2 CR3 50.5(2) 8_445 5_445 ?
P6 CR2 CR3 110.0(3) 6_455 5_445 ?
P6 CR2 CR3 150.8(4) . 5_445 ?
P6 CR2 CR3 91.0(2) 3 5_445 ?
CR0 CR2 CR3 90.36(17) 8_445 5_445 ?
CR0 CR2 CR3 156.5(3) 6_455 5_445 ?
CR3 CR2 CR3 84.1(3) 6_455 5_445 ?
P8 CR2 CR0 52.6(3) . 3 ?
P6 CR2 CR0 93.84(19) 8_445 3 ?
P6 CR2 CR0 154.8(3) 6_455 3 ?
P6 CR2 CR0 95.2(3) . 3 ?
P6 CR2 CR0 50.0(2) 3 3 ?
CR0 CR2 CR0 91.98(15) 8_445 3 ?
CR0 CR2 CR0 144.5(3) 6_455 3 ?
CR3 CR2 CR0 104.4(3) 6_455 3 ?
CR3 CR2 CR0 58.67(17) 5_445 3 ?
P8 CR2 CR0 52.5(3) . . ?
P6 CR2 CR0 154.8(3) 8_445 . ?
P6 CR2 CR0 93.8(2) 6_455 . ?
P6 CR2 CR0 50.0(2) . . ?
P6 CR2 CR0 95.2(3) 3 . ?
CR0 CR2 CR0 144.5(3) 8_445 . ?
CR0 CR2 CR0 91.98(15) 6_455 . ?
CR3 CR2 CR0 58.66(17) 6_455 . ?
CR3 CR2 CR0 104.4(3) 5_445 . ?
CR0 CR2 CR0 70.0(2) 3 . ?
P8 CR2 CR1 139.6(4) . 1_455 ?
P6 CR2 CR1 54.33(19) 8_445 1_455 ?
P6 CR2 CR1 54.33(19) 6_455 1_455 ?
P6 CR2 CR1 108.4(3) . 1_455 ?
P6 CR2 CR1 108.4(3) 3 1_455 ?
CR0 CR2 CR1 57.76(17) 8_445 1_455 ?
CR0 CR2 CR1 57.76(17) 6_455 1_455 ?
CR3 CR2 CR1 100.8(2) 6_455 1_455 ?
CR3 CR2 CR1 100.8(2) 5_445 1_455 ?
CR0 CR2 CR1 144.94(12) 3 1_455 ?
CR0 CR2 CR1 144.94(12) . 1_455 ?
P6 CR3 P6 98.4(4) 4 . ?
P6 CR3 P8 112.2(3) 4 5_554 ?
P6 CR3 P8 112.2(3) . 5_554 ?
P6 CR3 P7 118.6(3) 4 1_655 ?
P6 CR3 P7 118.6(3) . 1_655 ?
P8 CR3 P7 97.7(4) 5_554 1_655 ?
P6 CR3 CR4 58.6(2) 4 . ?
P6 CR3 CR4 58.6(2) . . ?
P8 CR3 CR4 162.4(4) 5_554 . ?
P7 CR3 CR4 99.9(3) 1_655 . ?
P6 CR3 CR5 61.2(2) 4 5_454 ?
P6 CR3 CR5 61.2(2) . 5_454 ?
P8 CR3 CR5 82.9(4) 5_554 5_454 ?
P7 CR3 CR5 179.5(4) 1_655 5_454 ?
CR4 CR3 CR5 79.6(2) . 5_454 ?
P6 CR3 CR0 159.0(3) 4 6 ?
P6 CR3 CR0 101.63(19) . 6 ?
P8 CR3 CR0 53.9(3) 5_554 6 ?
P7 CR3 CR0 55.7(2) 1_655 6 ?
CR4 CR3 CR0 139.17(18) . 6 ?
CR5 CR3 CR0 124.7(2) 5_454 6 ?
P6 CR3 CR0 101.63(19) 4 7_554 ?
P6 CR3 CR0 159.0(3) . 7_554 ?
P8 CR3 CR0 53.9(3) 5_554 7_554 ?
P7 CR3 CR0 55.7(2) 1_655 7_554 ?
CR4 CR3 CR0 139.17(18) . 7_554 ?
CR5 CR3 CR0 124.7(2) 5_454 7_554 ?
CR0 CR3 CR0 57.8(2) 6 7_554 ?
P6 CR3 CR1 63.9(2) 4 2 ?
P6 CR3 CR1 137.8(3) . 2 ?
P8 CR3 CR1 110.0(3) 5_554 2 ?
P7 CR3 CR1 55.57(18) 1_655 2 ?
CR4 CR3 CR1 80.4(2) . 2 ?
CR5 CR3 CR1 124.26(18) 5_454 2 ?
CR0 CR3 CR1 103.8(2) 6 2 ?
CR0 CR3 CR1 58.93(17) 7_554 2 ?
P6 CR3 CR1 137.8(3) 4 . ?
P6 CR3 CR1 63.9(2) . . ?
P8 CR3 CR1 110.0(3) 5_554 . ?
P7 CR3 CR1 55.57(18) 1_655 . ?
CR4 CR3 CR1 80.4(2) . . ?
CR5 CR3 CR1 124.26(18) 5_454 . ?
CR0 CR3 CR1 58.93(17) 6 . ?
CR0 CR3 CR1 103.8(2) 7_554 . ?
CR1 CR3 CR1 102.5(3) 2 . ?
P6 CR3 CR2 126.9(3) 4 6 ?
P6 CR3 CR2 58.8(2) . 6 ?
P8 CR3 CR2 54.2(2) 5_554 6 ?
P7 CR3 CR2 114.2(2) 1_655 6 ?
CR4 CR3 CR2 117.1(2) . 6 ?
CR5 CR3 CR2 66.07(18) 5_454 6 ?
CR0 CR3 CR2 61.07(18) 6 6 ?
CR0 CR3 CR2 103.3(3) 7_554 6 ?
CR1 CR3 CR2 162.1(3) 2 6 ?
CR1 CR3 CR2 78.44(18) . 6 ?
P6 CR3 CR2 58.8(2) 4 5_554 ?
P6 CR3 CR2 126.9(3) . 5_554 ?
P8 CR3 CR2 54.2(2) 5_554 5_554 ?
P7 CR3 CR2 114.2(2) 1_655 5_554 ?
CR4 CR3 CR2 117.1(2) . 5_554 ?
CR5 CR3 CR2 66.07(18) 5_454 5_554 ?
CR0 CR3 CR2 103.3(3) 6 5_554 ?
CR0 CR3 CR2 61.07(18) 7_554 5_554 ?
CR1 CR3 CR2 78.44(18) 2 5_554 ?
CR1 CR3 CR2 162.1(3) . 5_554 ?
CR2 CR3 CR2 95.2(3) 6 5_554 ?
P7 CR4 P6 106.4(2) . . ?
P7 CR4 P6 106.4(2) . 2 ?
P6 CR4 P6 147.2(4) . 2 ?
P7 CR4 P6 106.4(2) . 4 ?
P6 CR4 P6 88.5(4) . 4 ?
P6 CR4 P6 82.4(3) 2 4 ?
P7 CR4 P6 106.4(2) . 3 ?
P6 CR4 P6 82.4(3) . 3 ?
P6 CR4 P6 88.5(4) 2 3 ?
P6 CR4 P6 147.2(4) 4 3 ?
P7 CR4 CR3 143.71(15) . . ?
P6 CR4 CR3 51.89(18) . . ?
P6 CR4 CR3 99.3(3) 2 . ?
P6 CR4 CR3 51.89(18) 4 . ?
P6 CR4 CR3 99.3(3) 3 . ?
P7 CR4 CR3 143.71(15) . 2 ?
P6 CR4 CR3 99.3(3) . 2 ?
P6 CR4 CR3 51.89(18) 2 2 ?
P6 CR4 CR3 99.3(3) 4 2 ?
P6 CR4 CR3 51.89(18) 3 2 ?
CR3 CR4 CR3 72.6(3) . 2 ?
P7 CR4 CR0 55.45(15) . 5_444 ?
P6 CR4 CR0 159.3(3) . 5_444 ?
P6 CR4 CR0 52.04(15) 2 5_444 ?
P6 CR4 CR0 105.6(2) 4 5_444 ?
P6 CR4 CR0 93.0(2) 3 5_444 ?
CR3 CR4 CR0 148.66(16) . 5_444 ?
CR3 CR4 CR0 93.44(17) 2 5_444 ?
P7 CR4 CR0 55.45(15) . 8_445 ?
P6 CR4 CR0 105.6(2) . 8_445 ?
P6 CR4 CR0 93.0(2) 2 8_445 ?
P6 CR4 CR0 159.3(3) 4 8_445 ?
P6 CR4 CR0 52.04(15) 3 8_445 ?
CR3 CR4 CR0 148.66(16) . 8_445 ?
CR3 CR4 CR0 93.44(17) 2 8_445 ?
CR0 CR4 CR0 57.1(2) 5_444 8_445 ?
P7 CR4 CR0 55.45(15) . 6_455 ?
P6 CR4 CR0 52.04(15) . 6_455 ?
P6 CR4 CR0 159.3(3) 2 6_455 ?
P6 CR4 CR0 93.0(2) 4 6_455 ?
P6 CR4 CR0 105.6(2) 3 6_455 ?
CR3 CR4 CR0 93.44(17) . 6_455 ?
CR3 CR4 CR0 148.66(16) 2 6_455 ?
CR0 CR4 CR0 110.9(3) 5_444 6_455 ?
CR0 CR4 CR0 84.3(2) 8_445 6_455 ?
P7 CR4 CR0 55.45(15) . 7_454 ?
P6 CR4 CR0 93.0(2) . 7_454 ?
P6 CR4 CR0 105.6(2) 2 7_454 ?
P6 CR4 CR0 52.04(15) 4 7_454 ?
P6 CR4 CR0 159.3(3) 3 7_454 ?
CR3 CR4 CR0 93.44(17) . 7_454 ?
CR3 CR4 CR0 148.66(16) 2 7_454 ?
CR0 CR4 CR0 84.3(2) 5_444 7_454 ?
CR0 CR4 CR0 110.9(3) 8_445 7_454 ?
CR0 CR4 CR0 57.1(2) 6_455 7_454 ?
P7 CR4 CR2 77.71(15) . 2 ?
P6 CR4 CR2 137.88(18) . 2 ?
P6 CR4 CR2 51.56(17) 2 2 ?
P6 CR4 CR2 51.56(17) 4 2 ?
P6 CR4 CR2 137.88(18) 3 2 ?
CR3 CR4 CR2 99.88(12) . 2 ?
CR3 CR4 CR2 99.88(12) 2 2 ?
CR0 CR4 CR2 54.01(11) 5_444 2 ?
CR0 CR4 CR2 110.26(18) 8_445 2 ?
CR0 CR4 CR2 110.26(18) 6_455 2 ?
CR0 CR4 CR2 54.01(11) 7_454 2 ?
P6 CR5 P6 157.9(4) 7 8_545 ?
P6 CR5 P6 84.2(3) 7 6 ?
P6 CR5 P6 91.6(4) 8_545 6 ?
P6 CR5 P6 91.6(4) 7 5_545 ?
P6 CR5 P6 84.2(3) 8_545 5_545 ?
P6 CR5 P6 157.9(4) 6 5_545 ?
P6 CR5 CR3 50.86(18) 7 6 ?
P6 CR5 CR3 110.6(3) 8_545 6 ?
P6 CR5 CR3 50.86(18) 6 6 ?
P6 CR5 CR3 110.6(3) 5_545 6 ?
P6 CR5 CR3 110.6(3) 7 5_545 ?
P6 CR5 CR3 50.86(18) 8_545 5_545 ?
P6 CR5 CR3 110.6(3) 6 5_545 ?
P6 CR5 CR3 50.86(18) 5_545 5_545 ?
CR3 CR5 CR3 86.6(3) 6 5_545 ?
P6 CR5 CR0 91.6(2) 7 . ?
P6 CR5 CR0 102.8(2) 8_545 . ?
P6 CR5 CR0 51.59(15) 6 . ?
P6 CR5 CR0 150.5(3) 5_545 . ?
CR3 CR5 CR0 93.94(18) 6 . ?
CR3 CR5 CR0 151.06(10) 5_545 . ?
P6 CR5 CR0 150.5(3) 7 3 ?
P6 CR5 CR0 51.59(15) 8_545 3 ?
P6 CR5 CR0 102.8(2) 6 3 ?
P6 CR5 CR0 91.6(2) 5_545 3 ?
CR3 CR5 CR0 151.06(10) 6 3 ?
CR3 CR5 CR0 93.94(18) 5_545 3 ?
CR0 CR5 CR0 72.0(2) . 3 ?
P6 CR5 CR0 102.8(2) 7 2_556 ?
P6 CR5 CR0 91.6(2) 8_545 2_556 ?
P6 CR5 CR0 150.5(3) 6 2_556 ?
P6 CR5 CR0 51.59(15) 5_545 2_556 ?
CR3 CR5 CR0 151.06(10) 6 2_556 ?
CR3 CR5 CR0 93.94(18) 5_545 2_556 ?
CR0 CR5 CR0 99.2(3) . 2_556 ?
CR0 CR5 CR0 57.8(2) 3 2_556 ?
P6 CR5 CR0 51.59(15) 7 4_556 ?
P6 CR5 CR0 150.5(3) 8_545 4_556 ?
P6 CR5 CR0 91.6(2) 6 4_556 ?
P6 CR5 CR0 102.8(2) 5_545 4_556 ?
CR3 CR5 CR0 93.94(18) 6 4_556 ?
CR3 CR5 CR0 151.06(10) 5_545 4_556 ?
CR0 CR5 CR0 57.8(2) . 4_556 ?
CR0 CR5 CR0 99.2(3) 3 4_556 ?
CR0 CR5 CR0 72.0(2) 2_556 4_556 ?
P6 CR5 P8 101.1(2) 7 . ?
P6 CR5 P8 101.1(2) 8_545 . ?
P6 CR5 P8 101.1(2) 6 . ?
P6 CR5 P8 101.1(2) 5_545 . ?
CR3 CR5 P8 136.72(17) 6 . ?
CR3 CR5 P8 136.72(17) 5_545 . ?
CR0 CR5 P8 49.59(15) . . ?
CR0 CR5 P8 49.59(15) 3 . ?
CR0 CR5 P8 49.59(15) 2_556 . ?
CR0 CR5 P8 49.59(15) 4_556 . ?
P6 CR5 CR2 53.19(19) 7 2_656 ?
P6 CR5 CR2 108.6(2) 8_545 2_656 ?
P6 CR5 CR2 108.6(2) 6 2_656 ?
P6 CR5 CR2 53.19(19) 5_545 2_656 ?
CR3 CR5 CR2 57.98(15) 6 2_656 ?
CR3 CR5 CR2 57.98(15) 5_545 2_656 ?
CR0 CR5 CR2 143.47(11) . 2_656 ?
CR0 CR5 CR2 143.47(11) 3 2_656 ?
CR0 CR5 CR2 98.09(14) 2_556 2_656 ?
CR0 CR5 CR2 98.09(14) 4_556 2_656 ?
P8 CR5 CR2 136.75(15) . 2_656 ?
CR3 P6 CR0 118.6(3) . . ?
CR3 P6 CR0 120.7(4) . 6_455 ?
CR0 P6 CR0 120.4(3) . 6_455 ?
CR3 P6 CR1 132.1(3) . 6_455 ?
CR0 P6 CR1 69.1(3) . 6_455 ?
CR0 P6 CR1 68.3(2) 6_455 6_455 ?
CR3 P6 CR4 69.5(3) . . ?
CR0 P6 CR4 138.4(3) . . ?
CR0 P6 CR4 70.7(3) 6_455 . ?
CR1 P6 CR4 138.9(4) 6_455 . ?
CR3 P6 CR2 70.7(2) . 6 ?
CR0 P6 CR2 69.3(3) . 6 ?
CR0 P6 CR2 127.3(3) 6_455 6 ?
CR1 P6 CR2 69.4(2) 6_455 6 ?
CR4 P6 CR2 139.6(3) . 6 ?
CR3 P6 CR2 139.6(3) . . ?
CR0 P6 CR2 70.8(3) . . ?
CR0 P6 CR2 68.2(2) 6_455 . ?
CR1 P6 CR2 88.3(3) 6_455 . ?
CR4 P6 CR2 79.1(2) . . ?
CR2 P6 CR2 139.1(4) 6 . ?
CR3 P6 CR5 68.0(3) . 5_454 ?
CR0 P6 CR5 134.4(3) . 5_454 ?
CR0 P6 CR5 67.9(3) 6_455 5_454 ?
CR1 P6 CR5 75.3(2) 6_455 5_454 ?
CR4 P6 CR5 87.1(3) . 5_454 ?
CR2 P6 CR5 72.2(2) 6 5_454 ?
CR2 P6 CR5 136.2(4) . 5_454 ?
CR3 P6 CR1 66.5(2) . . ?
CR0 P6 CR1 65.0(2) . . ?
CR0 P6 CR1 148.5(3) 6_455 . ?
CR1 P6 CR1 132.7(4) 6_455 . ?
CR4 P6 CR1 85.9(2) . . ?
CR2 P6 CR1 84.2(3) 6 . ?
CR2 P6 CR1 87.2(3) . . ?
CR5 P6 CR1 133.4(3) 5_454 . ?
CR4 P7 CR3 136.2(3) . 2_455 ?
CR4 P7 CR3 136.2(3) . 1_455 ?
CR3 P7 CR3 87.6(5) 2_455 1_455 ?
CR4 P7 CR1 116.4(3) . 2_455 ?
CR3 P7 CR1 71.3(3) 2_455 2_455 ?
CR3 P7 CR1 71.3(3) 1_455 2_455 ?
CR4 P7 CR1 116.4(3) . 1_455 ?
CR3 P7 CR1 71.3(3) 2_455 1_455 ?
CR3 P7 CR1 71.3(3) 1_455 1_455 ?
CR1 P7 CR1 127.1(6) 2_455 1_455 ?
CR4 P7 CR0 72.7(3) . 6_455 ?
CR3 P7 CR0 138.8(4) 2_455 6_455 ?
CR3 P7 CR0 71.1(2) 1_455 6_455 ?
CR1 P7 CR0 128.94(15) 2_455 6_455 ?
CR1 P7 CR0 68.68(15) 1_455 6_455 ?
CR4 P7 CR0 72.7(3) . 5_444 ?
CR3 P7 CR0 71.1(2) 2_455 5_444 ?
CR3 P7 CR0 138.8(4) 1_455 5_444 ?
CR1 P7 CR0 68.68(15) 2_455 5_444 ?
CR1 P7 CR0 128.94(15) 1_455 5_444 ?
CR0 P7 CR0 145.4(6) 6_455 5_444 ?
CR4 P7 CR0 72.7(3) . 7_454 ?
CR3 P7 CR0 138.8(4) 2_455 7_454 ?
CR3 P7 CR0 71.1(2) 1_455 7_454 ?
CR1 P7 CR0 68.68(15) 2_455 7_454 ?
CR1 P7 CR0 128.94(15) 1_455 7_454 ?
CR0 P7 CR0 67.3(2) 6_455 7_454 ?
CR0 P7 CR0 102.1(3) 5_444 7_454 ?
CR4 P7 CR0 72.7(3) . 8_445 ?
CR3 P7 CR0 71.1(2) 2_455 8_445 ?
CR3 P7 CR0 138.8(4) 1_455 8_445 ?
CR1 P7 CR0 128.94(15) 2_455 8_445 ?
CR1 P7 CR0 68.68(15) 1_455 8_445 ?
CR0 P7 CR0 102.1(3) 6_455 8_445 ?
CR0 P7 CR0 67.3(2) 5_444 8_445 ?
CR0 P7 CR0 145.4(6) 7_454 8_445 ?
CR3 P8 CR3 107.7(7) 5_445 6_455 ?
CR3 P8 CR0 145.0(2) 5_445 . ?
CR3 P8 CR0 72.50(17) 6_455 . ?
CR3 P8 CR0 145.0(2) 5_445 4_556 ?
CR3 P8 CR0 72.50(17) 6_455 4_556 ?
CR0 P8 CR0 69.6(4) . 4_556 ?
CR3 P8 CR0 72.50(17) 5_445 3 ?
CR3 P8 CR0 145.0(2) 6_455 3 ?
CR0 P8 CR0 87.8(4) . 3 ?
CR0 P8 CR0 127.8(7) 4_556 3 ?
CR3 P8 CR0 72.50(17) 5_445 2_556 ?
CR3 P8 CR0 145.0(2) 6_455 2_556 ?
CR0 P8 CR0 127.8(7) . 2_556 ?
CR0 P8 CR0 87.8(4) 4_556 2_556 ?
CR0 P8 CR0 69.6(4) 3 2_556 ?
CR3 P8 CR2 73.2(3) 5_445 . ?
CR3 P8 CR2 73.2(3) 6_455 . ?
CR0 P8 CR2 73.65(16) . . ?
CR0 P8 CR2 135.47(12) 4_556 . ?
CR0 P8 CR2 73.65(16) 3 . ?
CR0 P8 CR2 135.47(12) 2_556 . ?
CR3 P8 CR2 73.2(3) 5_445 2_556 ?
CR3 P8 CR2 73.2(3) 6_455 2_556 ?
CR0 P8 CR2 135.47(12) . 2_556 ?
CR0 P8 CR2 73.65(16) 4_556 2_556 ?
CR0 P8 CR2 135.47(12) 3 2_556 ?
CR0 P8 CR2 73.65(16) 2_556 2_556 ?
CR2 P8 CR2 121.3(7) . 2_556 ?
CR3 P8 CR5 126.1(3) 5_445 . ?
CR3 P8 CR5 126.1(3) 6_455 . ?
CR0 P8 CR5 63.9(4) . . ?
CR0 P8 CR5 63.9(4) 4_556 . ?
CR0 P8 CR5 63.9(4) 3 . ?
CR0 P8 CR5 63.9(4) 2_556 . ?
CR2 P8 CR5 119.4(4) . . ?
CR2 P8 CR5 119.4(4) 2_556 . ?
 
 
_refine_diff_density_max    2.180
_refine_diff_density_min   -2.119
_refine_diff_density_rms    0.540


# start Validation Reply Form
_vrf_ATOM007_C133_P2_map37_unkrrp210504
;
PROBLEM: _atom_site_aniso_label is missing
            Unique label identifying the atom site. 
RESPONSE: The structure was refined isotropically
;
_vrf_PLAT029_C133_P2_map37_unkrrp210504
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.503 Why?  
RESPONSE: The limited x-ray opening of the DAC and modest strain of the crystal
 are at the origin of the low resolution.
;
_vrf_PLAT973_C133_P2_map37_unkrrp210504
;
PROBLEM: Check Calcd Positive Resid. Density on       Cr5        3.25 eA-3 
RESPONSE: Microdifffraction data collected in the DAC are affected by well-known
 issues  measured structure factors, while these are not systematic, they
 typically result in less-than ideal refinements. 
;
_vrf_PLAT911_C133_P2_map37_unkrrp210504
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         89 Report
RESPONSE: Completeness of data is limited by shading of detector by diamond
 anvil cell.
;
_vrf_PLAT927_C133_P2_map37_unkrrp210504
;
PROBLEM: Reported and Calculated   wR2 Differ by .........    -0.0053 Check 
RESPONSE: Data quality at high pressures affected the quality of the refinement.
;
# end Validation Reply Form
