data_kjf255
_audit_creation_date               2019-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
1. Bruker (2013). SAINT v8.37A, Bruker AXS Inc., Madison, WI, USA. 
2. Bruker (2016). APEX3 v2016.9-0, Bruker AXS Inc., Madison, WI, USA. 
3. Bruker (2016/2). SADABS, Bruker AXS Inc., Madison, WI, USA. 
4. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. 
5. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. 
6. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic         
 '[2,7,12,17-tetraethyl-3,8,13,18-tetraisopropyl-5,10,15,20-tetraphenylporphyrinato] nickel(II) DCM solvate'
_chemical_formula_moiety           'C64 H68 N4 Ni, 2(C0.5 H Cl)'
_chemical_formula_sum              'C65 H70 Cl2 N4 Ni'
_chemical_formula_weight           1036.86
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' -3.0029 0.5091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             86
_space_group_name_H-M_alt          'P 42/n'
_space_group_name_Hall             '-P 4bc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y, x+1/2, z+1/2'
 'y+1/2, -x, z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y, -x-1/2, -z-1/2'
 '-y-1/2, x, -z-1/2'

_cell_length_a                     14.6097(5)
_cell_length_b                     14.6097(5)
_cell_length_c                     15.4733(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3302.7(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9505
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        66.63
_cell_measurement_theta_min        3.02
_shelx_estimated_absorpt_T_max     0.761
_shelx_estimated_absorpt_T_min     0.761
_exptl_absorpt_coefficient_mu      1.443
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.6453
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0861 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.8572. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.043
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         Block
_exptl_crystal_F_000               1100
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0495
_diffrn_reflns_av_unetI/netI       0.0156
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              70820
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          66.647
_diffrn_reflns_theta_max           66.647
_diffrn_reflns_theta_min           4.162
_diffrn_ambient_temperature        100(2)
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   5.12
_diffrn_detector_type              'Bruker APEX2 area detector'
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_collimation      '0.5 mm double-pinhole'
_diffrn_radiation_detector         'Bruker APEX2 area detector'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2854
_reflns_number_total               2906
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         'APEX 3 (Bruker, 2016) '
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.949
_refine_diff_density_min           -0.757
_refine_diff_density_rms           0.083
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.090
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       173
_refine_ls_number_reflns           2906
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0777
_refine_ls_R_factor_gt             0.0770
_refine_ls_restrained_S_all        1.089
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1137P)²+6.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2202
_refine_ls_wR_factor_ref           0.2208
_refine_special_details           
 'Due to symmetry and weak high angle data attempts to model the DCM molecule this did not prove successful. The resultant residual density was squeezed from the structure using OLEX maps.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1S: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: Cl1S(0.5) C1S(0.25) H1SA(0.25) H1SB(0.25)
4.a Ternary CH refined with riding coordinates:
 C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C1S(H1SA,H1SB)
4.c Aromatic/amide H refined with riding coordinates:
 C202(H202), C206(H206), C203(H203), C205(H205), C204(H204)
4.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Ni1 Ni 0.7500 0.7500 0.7500 0.0232(3) Uani 1 4 d S T P . .
 N21 N 0.73616(17) 0.62094(17) 0.73695(16) 0.0254(5) Uani 1 1 d . . . . .
 C4 C 0.6556(2) 0.5767(2) 0.71710(19) 0.0256(6) Uani 1 1 d . . . . .
 C3 C 0.6752(2) 0.4949(2) 0.66667(19) 0.0276(7) Uani 1 1 d . . . . .
 C1 C 0.8062(2) 0.5624(2) 0.71330(19) 0.0256(6) Uani 1 1 d . . . . .
 C20 C 0.8942(2) 0.5727(2) 0.74675(18) 0.0265(6) Uani 1 1 d . . . . .
 C202 C 0.9383(2) 0.4148(2) 0.7945(2) 0.0303(7) Uani 1 1 d . . . . .
 H202 H 0.8862 0.4145 0.8312 0.036 Uiso 1 1 calc R . . . .
 C2 C 0.7689(2) 0.4868(2) 0.66386(19) 0.0277(7) Uani 1 1 d . . . . .
 C201 C 0.9575(2) 0.4919(2) 0.74419(19) 0.0278(7) Uani 1 1 d . . . . .
 C206 C 1.0343(2) 0.4915(2) 0.6914(2) 0.0309(7) Uani 1 1 d . . . . .
 H206 H 1.0492 0.5442 0.6583 0.037 Uiso 1 1 calc R . . . .
 C31 C 0.6055(2) 0.4363(2) 0.6198(2) 0.0336(7) Uani 1 1 d . . . . .
 H31 H 0.5440 0.4618 0.6346 0.040 Uiso 1 1 calc R . . . .
 C203 C 0.9950(2) 0.3391(2) 0.7912(2) 0.0358(7) Uani 1 1 d . . . . .
 H203 H 0.9822 0.2874 0.8264 0.043 Uiso 1 1 calc R . . . .
 C205 C 1.0899(2) 0.4139(2) 0.6865(2) 0.0366(8) Uani 1 1 d . . . . .
 H205 H 1.1411 0.4132 0.6486 0.044 Uiso 1 1 calc R . . . .
 C21 C 0.8238(2) 0.4212(2) 0.6084(2) 0.0335(7) Uani 1 1 d . . . . .
 H21A H 0.7830 0.3721 0.5867 0.040 Uiso 1 1 calc R . . . .
 H21B H 0.8721 0.3923 0.6440 0.040 Uiso 1 1 calc R . . . .
 C204 C 1.0707(2) 0.3383(2) 0.7368(2) 0.0376(8) Uani 1 1 d . . . . .
 H204 H 1.1090 0.2858 0.7342 0.045 Uiso 1 1 calc R . . . .
 C22 C 0.8676(3) 0.4706(3) 0.5321(2) 0.0462(9) Uani 1 1 d . . . . .
 H22A H 0.9059 0.4276 0.4996 0.069 Uiso 1 1 calc GR . . . .
 H22B H 0.9054 0.5211 0.5534 0.069 Uiso 1 1 calc GR . . . .
 H22C H 0.8195 0.4947 0.4942 0.069 Uiso 1 1 calc GR . . . .
 C32 C 0.6056(3) 0.3365(3) 0.6509(3) 0.0475(9) Uani 1 1 d . . . . .
 H32A H 0.6621 0.3064 0.6320 0.071 Uiso 1 1 calc GR . . . .
 H32B H 0.5528 0.3043 0.6265 0.071 Uiso 1 1 calc GR . . . .
 H32C H 0.6021 0.3351 0.7142 0.071 Uiso 1 1 calc GR . . . .
 C33 C 0.6149(3) 0.4431(3) 0.5214(3) 0.0470(9) Uani 1 1 d . . . . .
 H33A H 0.6162 0.5077 0.5042 0.071 Uiso 1 1 calc GR . . . .
 H33B H 0.5628 0.4127 0.4938 0.071 Uiso 1 1 calc GR . . . .
 H33C H 0.6719 0.4134 0.5032 0.071 Uiso 1 1 calc GR . . . .
 Cl1S Cl 0.6990(3) 0.3301(5) 0.8822(4) 0.149(2) Uani 0.5 1 d . . . . .
 C1S C 0.7500 0.2500 0.8391(15) 0.101(6) Uani 0.5 2 d S TU P . .
 H1SA H 0.7044 0.2209 0.8006 0.121 Uiso 0.25 1 calc R . . . .
 H1SB H 0.7956 0.2791 0.8006 0.121 Uiso 0.25 1 calc R . . . .


_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
 Ni1 N21 1.907(3) . ?
 Ni1 N21 1.907(3) 7_577 ?
 Ni1 N21 1.907(3) 8_757 ?
 Ni1 N21 1.907(3) 2_665 ?
 N21 C4 1.377(4) . ?
 N21 C1 1.383(4) . ?
 C4 C3 1.456(4) . ?
 C4 C20 1.400(4) 7_577 ?
 C3 C2 1.375(5) . ?
 C3 C31 1.514(4) . ?
 C1 C20 1.395(5) . ?
 C1 C2 1.450(4) . ?
 C20 C4 1.400(4) 8_757 ?
 C20 C201 1.500(4) . ?
 C202 H202 0.9500 . ?
 C202 C201 1.397(4) . ?
 C202 C203 1.383(5) . ?
 C2 C21 1.516(4) . ?
 C201 C206 1.389(4) . ?
 C206 H206 0.9500 . ?
 C206 C205 1.396(5) . ?
 C31 H31 1.0000 . ?
 C31 C32 1.535(5) . ?
 C31 C33 1.533(5) . ?
 C203 H203 0.9500 . ?
 C203 C204 1.390(5) . ?
 C205 H205 0.9500 . ?
 C205 C204 1.381(5) . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.525(5) . ?
 C204 H204 0.9500 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 Cl1S C1S 1.539(11) . ?
 C1S Cl1S 1.539(11) 2_655 ?
 C1S H1SA 0.9900 . ?
 C1S H1SB 0.9900 . ?

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
 N21 Ni1 N21 90.641(16) . 8_757 ?
 N21 Ni1 N21 90.643(16) 2_665 7_577 ?
 N21 Ni1 N21 90.644(17) . 7_577 ?
 N21 Ni1 N21 167.84(15) . 2_665 ?
 N21 Ni1 N21 90.643(16) 8_757 2_665 ?
 N21 Ni1 N21 167.84(15) 8_757 7_577 ?
 C4 N21 Ni1 125.3(2) . . ?
 C4 N21 C1 106.5(2) . . ?
 C1 N21 Ni1 124.1(2) . . ?
 N21 C4 C3 109.7(3) . . ?
 N21 C4 C20 120.5(3) . 7_577 ?
 C20 C4 C3 129.3(3) 7_577 . ?
 C4 C3 C31 126.1(3) . . ?
 C2 C3 C4 106.4(3) . . ?
 C2 C3 C31 127.3(3) . . ?
 N21 C1 C20 121.2(3) . . ?
 N21 C1 C2 109.4(3) . . ?
 C20 C1 C2 128.7(3) . . ?
 C4 C20 C201 120.3(3) 8_757 . ?
 C1 C20 C4 121.4(3) . 8_757 ?
 C1 C20 C201 118.3(3) . . ?
 C201 C202 H202 119.9 . . ?
 C203 C202 H202 119.9 . . ?
 C203 C202 C201 120.2(3) . . ?
 C3 C2 C1 107.0(3) . . ?
 C3 C2 C21 126.8(3) . . ?
 C1 C2 C21 125.6(3) . . ?
 C202 C201 C20 119.7(3) . . ?
 C206 C201 C20 121.1(3) . . ?
 C206 C201 C202 119.1(3) . . ?
 C201 C206 H206 119.8 . . ?
 C201 C206 C205 120.4(3) . . ?
 C205 C206 H206 119.8 . . ?
 C3 C31 H31 106.5 . . ?
 C3 C31 C32 112.7(3) . . ?
 C3 C31 C33 112.2(3) . . ?
 C32 C31 H31 106.5 . . ?
 C32 C31 C33 111.9(3) . . ?
 C33 C31 H31 106.5 . . ?
 C202 C203 H203 119.8 . . ?
 C202 C203 C204 120.4(3) . . ?
 C204 C203 H203 119.8 . . ?
 C206 C205 H205 120.0 . . ?
 C204 C205 C206 120.1(3) . . ?
 C204 C205 H205 120.0 . . ?
 C2 C21 H21A 109.4 . . ?
 C2 C21 H21B 109.4 . . ?
 C2 C21 C22 111.2(3) . . ?
 H21A C21 H21B 108.0 . . ?
 C22 C21 H21A 109.4 . . ?
 C22 C21 H21B 109.4 . . ?
 C203 C204 H204 120.1 . . ?
 C205 C204 C203 119.7(3) . . ?
 C205 C204 H204 120.1 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 Cl1S C1S Cl1S 128.7(16) 2_655 . ?
 Cl1S C1S H1SA 105.1 . . ?
 Cl1S C1S H1SA 105.1 2_655 . ?
 Cl1S C1S H1SB 105.1 2_655 . ?
 Cl1S C1S H1SB 105.1 . . ?
 H1SA C1S H1SB 105.9 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Ni1 N21 C4 C3 148.2(2) . . . . ?
 Ni1 N21 C4 C20 -39.3(4) . . . 7_577 ?
 Ni1 N21 C1 C20 41.1(4) . . . . ?
 Ni1 N21 C1 C2 -148.0(2) . . . . ?
 N21 C4 C3 C2 5.5(3) . . . . ?
 N21 C4 C3 C31 -169.2(3) . . . . ?
 N21 C1 C20 C4 -20.0(4) . . . 8_757 ?
 N21 C1 C20 C201 159.2(3) . . . . ?
 N21 C1 C2 C3 -6.8(3) . . . . ?
 N21 C1 C2 C21 164.4(3) . . . . ?
 C4 N21 C1 C20 -160.8(3) . . . . ?
 C4 N21 C1 C2 10.1(3) . . . . ?
 C4 C3 C2 C1 0.8(3) . . . . ?
 C4 C3 C2 C21 -170.3(3) . . . . ?
 C4 C3 C31 C32 -121.1(3) . . . . ?
 C4 C3 C31 C33 111.5(4) . . . . ?
 C4 C20 C201 C202 112.3(3) 8_757 . . . ?
 C4 C20 C201 C206 -68.8(4) 8_757 . . . ?
 C3 C2 C21 C22 104.4(4) . . . . ?
 C1 N21 C4 C3 -9.6(3) . . . . ?
 C1 N21 C4 C20 162.9(3) . . . 7_577 ?
 C1 C20 C201 C202 -66.9(4) . . . . ?
 C1 C20 C201 C206 112.0(3) . . . . ?
 C1 C2 C21 C22 -65.1(4) . . . . ?
 C20 C4 C3 C2 -166.2(3) 7_577 . . . ?
 C20 C4 C3 C31 19.1(5) 7_577 . . . ?
 C20 C1 C2 C3 163.2(3) . . . . ?
 C20 C1 C2 C21 -25.6(5) . . . . ?
 C20 C201 C206 C205 -176.8(3) . . . . ?
 C202 C201 C206 C205 2.1(5) . . . . ?
 C202 C203 C204 C205 0.8(5) . . . . ?
 C2 C3 C31 C32 65.3(4) . . . . ?
 C2 C3 C31 C33 -62.1(4) . . . . ?
 C2 C1 C20 C4 171.0(3) . . . 8_757 ?
 C2 C1 C20 C201 -9.8(5) . . . . ?
 C201 C202 C203 C204 -1.1(5) . . . . ?
 C201 C206 C205 C204 -2.4(5) . . . . ?
 C206 C205 C204 C203 1.0(5) . . . . ?
 C31 C3 C2 C1 175.4(3) . . . . ?
 C31 C3 C2 C21 4.4(5) . . . . ?
 C203 C202 C201 C20 178.5(3) . . . . ?
 C203 C202 C201 C206 -0.4(5) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.250 0.250 0.750 391.9 130.4 ?
 2 -0.250 0.750 0.250 391.9 130.4 ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT260_kjf255
;
PROBLEM: Large Average Ueq of Residue Including      Cl1S      0.126 Check 
RESPONSE: This is due a disordered DCM molecule. Due to symmetry and weak 
high angle data attempts to model this did not prove successful.
;
_vrf_PLAT906_kjf255
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.257 Check 
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT911_kjf255
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595         27 Report
RESPONSE: The structure was collected to 99.08% completeness which results 
in the missing reflections.
;
