# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2013481'
loop_
_audit_author_name
_audit_author_address
'Arvind K. Gupta'
;Uppsala University 
Sweden
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2018-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[Mn(Py5OH)Cl]PF6'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 Cl Mn N5 O2, F6 P'
_chemical_formula_sum            'C27 H21 Cl F6 Mn N5 O2 P'
_chemical_formula_weight         682.85
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   11.1177(15)
_cell_length_b                   8.6687(11)
_cell_length_c                   16.8075(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1619.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.35
_cell_measurement_theta_min      19.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rock
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5754
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                2243
_reflns_number_total             2933
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1(0.5) H2A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.5000 0.8875(14) 0.7494(6) 0.027(3) Uani 1 2 d S T P . .
C2 C 0.5000 0.990(2) 0.8129(10) 0.054(5) Uani 1 2 d S T P . .
H2 H 0.5000 0.9532 0.8648 0.065 Uiso 1 2 calc RS T P . .
C3 C 0.5000 1.1436(18) 0.7986(9) 0.065(6) Uani 1 2 d S T P . .
H3 H 0.5000 1.2129 0.8408 0.078 Uiso 1 2 calc RS T P . .
C4 C 0.5000 1.1988(17) 0.7193(8) 0.042(4) Uani 1 2 d S T P . .
H4 H 0.5000 1.3041 0.7088 0.050 Uiso 1 2 calc RS T P . .
C5 C 0.5000 1.0903(14) 0.6566(8) 0.022(3) Uani 1 2 d S T P . .
C6 C 0.5000 1.1389(14) 0.5698(10) 0.034(3) Uani 1 2 d S T P . .
C7 C 0.6153(10) 1.0872(10) 0.5272(5) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.7247(9) 0.8828(14) 0.4753(6) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.7348 0.7770 0.4687 0.048 Uiso 1 1 calc R . . . .
C9 C 0.8098(11) 0.9837(14) 0.4410(8) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.8730 0.9473 0.4099 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7950(11) 1.1348(12) 0.4555(8) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.8530 1.2038 0.4375 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6971(10) 1.1908(12) 0.4960(6) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.6861 1.2964 0.5023 0.044 Uiso 1 1 calc R . . . .
C12 C 0.5000 0.7120(13) 0.7655(7) 0.020(3) Uani 1 2 d S T P . .
C13 C 0.3870(8) 0.6351(10) 0.7317(5) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.2730(9) 0.5719(11) 0.6210(6) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.2601 0.5780 0.5664 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1925(10) 0.4921(14) 0.6666(6) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.1271 0.4437 0.6428 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2081(11) 0.4834(14) 0.7474(6) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.1542 0.4302 0.7797 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3074(10) 0.5571(11) 0.7787(6) 0.037(3) Uani 1 1 d . . . . .
H17 H 0.3205 0.5536 0.8333 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5000 0.5802(3) 0.46131(18) 0.0301(9) Uani 1 2 d S T P . .
F1 F 0.0000 0.4107(9) 0.3788(4) 0.037(2) Uani 1 2 d S T P . .
F2 F 0.0000 0.4016(9) 0.5122(5) 0.044(2) Uani 1 2 d S T P . .
F3 F 0.0000 0.6615(10) 0.5147(5) 0.047(2) Uani 1 2 d S T P . .
F4 F 0.1427(5) 0.5359(7) 0.4452(4) 0.0449(15) Uani 1 1 d . . . . .
F5 F 0.0000 0.6731(9) 0.3797(5) 0.045(2) Uani 1 2 d S T P . .
Mn1 Mn 0.5000 0.7642(2) 0.57257(11) 0.0228(5) Uani 1 2 d S T P . .
N1 N 0.5000 0.9356(11) 0.6730(6) 0.019(2) Uani 1 2 d S T P . .
N2 N 0.3695(7) 0.6415(9) 0.6517(4) 0.0267(18) Uani 1 1 d . . . . .
N3 N 0.6303(8) 0.9334(8) 0.5168(5) 0.0305(19) Uani 1 1 d . . . . .
O1 O 0.5000 1.3011(9) 0.5750(7) 0.037(2) Uani 1 2 d S T P . .
H1 H 0.4306 1.3323 0.5785 0.055 Uiso 0.5 1 calc GR . . . .
O2 O 0.5000 0.6998(10) 0.8495(5) 0.029(2) Uani 1 2 d S T P . .
H2A H 0.4870 0.6101 0.8623 0.044 Uiso 0.5 1 calc GR . . . .
P1 P 0.0000 0.5369(4) 0.4471(2) 0.0278(8) Uani 1 2 d S T 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
C1 C2 1.388(19) . ?
C1 C12 1.545(16) . ?
C1 N1 1.350(15) . ?
C2 C3 1.35(2) . ?
C3 C4 1.42(2) . ?
C4 C5 1.413(17) . ?
C5 C6 1.52(2) . ?
C5 N1 1.369(15) . ?
C6 C7 1.535(14) 4_655 ?
C6 C7 1.535(14) . ?
C6 O1 1.409(14) . ?
C7 C11 1.382(14) . ?
C7 N3 1.355(11) . ?
C8 C9 1.412(15) . ?
C8 N3 1.334(13) . ?
C9 C10 1.343(16) . ?
C10 C11 1.372(15) . ?
C12 C13 1.531(11) . ?
C12 C13 1.531(11) 4_655 ?
C12 O2 1.416(14) . ?
C13 C17 1.365(13) . ?
C13 N2 1.360(11) . ?
C14 C15 1.367(15) . ?
C14 N2 1.335(13) . ?
C15 C16 1.372(14) . ?
C16 C17 1.380(16) . ?
Cl1 Mn1 2.458(4) . ?
F1 P1 1.586(8) . ?
F2 P1 1.605(8) . ?
F3 P1 1.568(8) . ?
F4 P1 1.587(6) . ?
F5 P1 1.637(8) . ?
Mn1 N1 2.249(10) . ?
Mn1 N2 2.237(8) 4_655 ?
Mn1 N2 2.237(8) . ?
Mn1 N3 2.265(8) 4_655 ?
Mn1 N3 2.265(8) . ?
P1 F4 1.587(6) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C12 119.7(12) . . ?
N1 C1 C2 122.2(13) . . ?
N1 C1 C12 118.1(10) . . ?
C3 C2 C1 119.6(15) . . ?
C2 C3 C4 120.0(14) . . ?
C5 C4 C3 118.5(13) . . ?
C4 C5 C6 122.2(11) . . ?
N1 C5 C4 120.1(12) . . ?
N1 C5 C6 117.7(10) . . ?
C5 C6 C7 111.5(7) . 4_655 ?
C5 C6 C7 111.5(7) . . ?
C7 C6 C7 113.2(12) . 4_655 ?
O1 C6 C5 102.6(11) . . ?
O1 C6 C7 108.7(7) . . ?
O1 C6 C7 108.7(7) . 4_655 ?
C11 C7 C6 122.5(9) . . ?
N3 C7 C6 116.8(9) . . ?
N3 C7 C11 120.6(10) . . ?
N3 C8 C9 122.5(11) . . ?
C10 C9 C8 116.6(12) . . ?
C9 C10 C11 122.2(11) . . ?
C10 C11 C7 118.7(10) . . ?
C13 C12 C1 111.3(6) 4_655 . ?
C13 C12 C1 111.3(6) . . ?
C13 C12 C13 110.2(10) 4_655 . ?
O2 C12 C1 104.3(9) . . ?
O2 C12 C13 109.7(6) . 4_655 ?
O2 C12 C13 109.7(6) . . ?
C17 C13 C12 122.2(8) . . ?
N2 C13 C12 117.8(8) . . ?
N2 C13 C17 119.9(9) . . ?
N2 C14 C15 122.6(9) . . ?
C14 C15 C16 120.1(11) . . ?
C15 C16 C17 116.9(10) . . ?
C13 C17 C16 121.9(10) . . ?
N1 Mn1 Cl1 179.1(3) . . ?
N1 Mn1 N3 83.3(3) . 4_655 ?
N1 Mn1 N3 83.3(3) . . ?
N2 Mn1 Cl1 98.3(2) 4_655 . ?
N2 Mn1 Cl1 98.3(2) . . ?
N2 Mn1 N1 82.4(3) . . ?
N2 Mn1 N1 82.4(3) 4_655 . ?
N2 Mn1 N2 80.9(4) 4_655 . ?
N2 Mn1 N3 98.0(3) . 4_655 ?
N2 Mn1 N3 165.7(3) . . ?
N2 Mn1 N3 98.0(3) 4_655 . ?
N2 Mn1 N3 165.7(3) 4_655 4_655 ?
N3 Mn1 Cl1 96.0(2) 4_655 . ?
N3 Mn1 Cl1 96.0(2) . . ?
N3 Mn1 N3 79.5(4) 4_655 . ?
C1 N1 C5 119.6(10) . . ?
C1 N1 Mn1 120.6(8) . . ?
C5 N1 Mn1 119.8(8) . . ?
C13 N2 Mn1 120.9(6) . . ?
C14 N2 C13 118.7(8) . . ?
C14 N2 Mn1 120.4(6) . . ?
C7 N3 Mn1 120.3(7) . . ?
C8 N3 C7 119.3(9) . . ?
C8 N3 Mn1 120.4(7) . . ?
F1 P1 F2 89.4(4) . . ?
F1 P1 F5 89.8(5) . . ?
F2 P1 F5 179.2(5) . . ?
F3 P1 F1 179.9(5) . . ?
F3 P1 F2 90.5(5) . . ?
F3 P1 F4 91.0(3) . 4 ?
F3 P1 F4 91.0(3) . . ?
F3 P1 F5 90.3(5) . . ?
F4 P1 F1 89.0(3) . . ?
F4 P1 F1 89.0(3) 4 . ?
F4 P1 F2 90.5(3) 4 . ?
F4 P1 F2 90.5(3) . . ?
F4 P1 F4 177.7(5) . 4 ?
F4 P1 F5 89.5(3) . . ?
F4 P1 F5 89.5(3) 4 . ?

_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 0.000 0.004 0.203 185.6 68.6 ?
2 0.000 -0.004 0.703 185.6 68.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2013483'
loop_
_audit_author_name
_audit_author_address
'Arvind K. Gupta'
;Uppsala University 
Sweden
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Fe(Py5OH)DMF]PF6'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Fe N6 O3, 2(Cl O4), C3 H7 N O'
_chemical_formula_sum            'C33 H35 Cl2 Fe N7 O12'
_chemical_formula_weight         848.43
_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 0.0033 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'
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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.274(10)
_cell_length_b                   10.132(3)
_cell_length_c                   25.879(7)
_cell_angle_alpha                90
_cell_angle_beta                 132.825(7)
_cell_angle_gamma                90
_cell_volume                     7168(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          SADABS
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             6308
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.439
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+78.2825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C22(H22), C8(H8), C17(H17), C19(H19), C10(H10), C1(H1A), C27(H27),
 C21(H21), C14(H14), C15(H15), C4S(H4S), C9(H9), C24(H24), C25(H25), C26(H26),
 C20(H20), C2(H2A), C16(H16), C3S(H3S), C3(H3)
3.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,H6SC), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,
 H5SC)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.65285(3) 0.51065(7) 0.35499(4) 0.0149(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63185(6) 0.44267(19) 0.62077(9) 0.0431(5) Uani 1 1 d . . . . .
O2S O 0.58514(13) 0.4916(4) 0.26156(19) 0.0205(8) Uani 1 1 d . . . . .
O1 O 0.69172(14) 0.5247(4) 0.56020(19) 0.0225(9) Uani 1 1 d . . . . .
H1 H 0.667520 0.510565 0.555737 0.034 Uiso 1 1 calc GR . . . .
O2 O 0.79784(13) 0.5440(4) 0.4193(2) 0.0232(9) Uani 1 1 d . . . . .
H2 H 0.795796 0.544455 0.384952 0.035 Uiso 1 1 calc GR . . . .
O8 O 0.62046(16) 0.5276(4) 0.5662(2) 0.0321(10) Uani 1 1 d . . . . .
N3 N 0.68114(15) 0.3804(4) 0.3319(2) 0.0174(9) Uani 1 1 d . . . . .
N1 N 0.63419(15) 0.3754(4) 0.3904(2) 0.0182(10) Uani 1 1 d . . . . .
O1S O 0.82563(15) 0.5496(5) 0.3482(2) 0.0329(10) Uani 1 1 d . . . . .
N4 N 0.67147(15) 0.6449(4) 0.3194(2) 0.0177(10) Uani 1 1 d . . . . .
N2 N 0.71743(15) 0.5287(4) 0.4496(2) 0.0162(9) Uani 1 1 d . . . . .
O7 O 0.66624(17) 0.3472(5) 0.6378(3) 0.0422(12) Uani 1 1 d . . . . .
N5 N 0.62484(15) 0.6372(4) 0.3801(2) 0.0186(10) Uani 1 1 d . . . . .
O9 O 0.58782(17) 0.3785(5) 0.5934(3) 0.0448(13) Uani 1 1 d . . . . .
N2S N 0.52074(17) 0.4652(5) 0.1455(3) 0.0294(12) Uani 1 1 d . . . . .
C12 C 0.75099(18) 0.5329(5) 0.3948(3) 0.0183(11) Uani 1 1 d . . . . .
C11 C 0.75821(19) 0.5370(5) 0.4602(3) 0.0178(11) Uani 1 1 d . . . . .
N1S N 0.90763(19) 0.5853(6) 0.4289(3) 0.0358(13) Uani 1 1 d . . . . .
O10 O 0.6503(2) 0.5183(5) 0.6798(3) 0.0513(14) Uani 1 1 d . . . . .
C18 C 0.71702(19) 0.6441(5) 0.3433(3) 0.0177(11) Uani 1 1 d . . . . .
C5 C 0.65088(18) 0.3893(5) 0.4559(3) 0.0170(11) Uani 1 1 d . . . . .
C7 C 0.72346(19) 0.5304(5) 0.5072(3) 0.0174(11) Uani 1 1 d . . . . .
C6 C 0.67699(19) 0.5187(5) 0.4939(3) 0.0181(11) Uani 1 1 d . . . . .
C4 C 0.6420(2) 0.2957(6) 0.4855(3) 0.0221(12) Uani 1 1 d . . . . .
H4 H 0.655755 0.305925 0.532415 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6395(2) 0.7347(5) 0.2678(3) 0.0213(12) Uani 1 1 d . . . . .
H22 H 0.607198 0.737074 0.249554 0.026 Uiso 1 1 calc R . . . .
C8 C 0.76891(19) 0.5368(6) 0.5754(3) 0.0205(12) Uani 1 1 d . . . . .
H8 H 0.771509 0.536499 0.614528 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6574(2) 0.2710(5) 0.2914(3) 0.0215(12) Uani 1 1 d . . . . .
H17 H 0.625319 0.254594 0.272585 0.026 Uiso 1 1 calc R . . . .
C19 C 0.7318(2) 0.7307(5) 0.3195(3) 0.0216(12) Uani 1 1 d . . . . .
H19 H 0.764523 0.728623 0.339009 0.026 Uiso 1 1 calc R . . . .
C10 C 0.80491(19) 0.5439(6) 0.5271(3) 0.0203(12) Uani 1 1 d . . . . .
H10 H 0.832860 0.548907 0.532781 0.024 Uiso 1 1 calc R . . . .
C13 C 0.72633(19) 0.4023(5) 0.3554(3) 0.0186(11) Uani 1 1 d . . . . .
C1 C 0.60431(19) 0.2714(6) 0.3525(3) 0.0220(12) Uani 1 1 d . . . . .
H1A H 0.590186 0.263199 0.305255 0.026 Uiso 1 1 calc R . . . .
C27 C 0.58791(19) 0.7217(6) 0.3341(3) 0.0226(12) Uani 1 1 d . . . . .
H27 H 0.575136 0.724419 0.287454 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6515(2) 0.8220(6) 0.2409(3) 0.0251(13) Uani 1 1 d . . . . .
H21 H 0.627899 0.882351 0.204880 0.030 Uiso 1 1 calc R . . . .
C14 C 0.74795(19) 0.3174(5) 0.3418(3) 0.0214(12) Uani 1 1 d . . . . .
H14 H 0.779638 0.336173 0.359646 0.026 Uiso 1 1 calc R . . . .
C15 C 0.7236(2) 0.2050(6) 0.3021(3) 0.0266(13) Uani 1 1 d . . . . .
H15 H 0.738192 0.144528 0.293030 0.032 Uiso 1 1 calc R . . . .
C23 C 0.64074(18) 0.6310(5) 0.4454(3) 0.0172(11) Uani 1 1 d . . . . .
C4S C 0.56819(19) 0.4823(6) 0.2005(3) 0.0227(12) Uani 1 1 d . . . . .
H4S H 0.589821 0.487498 0.193037 0.027 Uiso 1 1 calc R . . . .
C9 C 0.81008(19) 0.5435(6) 0.5854(3) 0.0232(12) Uani 1 1 d . . . . .
H9 H 0.841614 0.547722 0.631611 0.028 Uiso 1 1 calc R . . . .
C24 C 0.6230(2) 0.7133(5) 0.4661(3) 0.0215(12) Uani 1 1 d . . . . .
H24 H 0.636231 0.708930 0.512937 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5860(2) 0.8022(6) 0.4187(3) 0.0252(13) Uani 1 1 d . . . . .
H25 H 0.573564 0.859944 0.432349 0.030 Uiso 1 1 calc R . . . .
C26 C 0.5676(2) 0.8044(6) 0.3506(3) 0.0233(12) Uani 1 1 d . . . . .
H26 H 0.541489 0.861843 0.316038 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6986(2) 0.8207(6) 0.2668(3) 0.0256(13) Uani 1 1 d . . . . .
H20 H 0.707779 0.879882 0.249083 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5930(2) 0.1775(6) 0.3771(3) 0.0280(13) Uani 1 1 d . . . . .
H2A H 0.571767 0.106526 0.347761 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6769(2) 0.1833(6) 0.2761(3) 0.0264(13) Uani 1 1 d . . . . .
H16 H 0.658726 0.108067 0.247802 0.032 Uiso 1 1 calc R . . . .
C3S C 0.8614(2) 0.6235(7) 0.3815(3) 0.0325(15) Uani 1 1 d . . . . .
H3S H 0.855329 0.715486 0.372295 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6130(2) 0.1872(6) 0.4457(3) 0.0286(14) Uani 1 1 d . . . . .
H3 H 0.606885 0.121215 0.465040 0.034 Uiso 1 1 calc R . . . .
C2S C 0.9207(3) 0.4462(8) 0.4448(4) 0.050(2) Uani 1 1 d . . . . .
H2SA H 0.944437 0.433121 0.495918 0.075 Uiso 1 1 calc GR . . . .
H2SB H 0.935241 0.418140 0.426125 0.075 Uiso 1 1 calc GR . . . .
H2SC H 0.891350 0.393709 0.422940 0.075 Uiso 1 1 calc GR . . . .
C6S C 0.4870(3) 0.4525(10) 0.1555(4) 0.057(2) Uani 1 1 d . . . . .
H6SA H 0.504080 0.473627 0.204507 0.085 Uiso 1 1 calc GR . . . .
H6SB H 0.474684 0.361839 0.144995 0.085 Uiso 1 1 calc GR . . . .
H6SC H 0.459622 0.513619 0.123922 0.085 Uiso 1 1 calc GR . . . .
C1S C 0.9479(3) 0.6801(9) 0.4636(4) 0.055(2) Uani 1 1 d . . . . .
H1SA H 0.934949 0.770156 0.452894 0.083 Uiso 1 1 calc GR . . . .
H1SB H 0.964419 0.667557 0.446513 0.083 Uiso 1 1 calc GR . . . .
H1SC H 0.971347 0.666056 0.514697 0.083 Uiso 1 1 calc GR . . . .
C5S C 0.5008(3) 0.4479(10) 0.0748(4) 0.059(2) Uani 1 1 d . . . . .
H5SA H 0.473717 0.509887 0.043103 0.089 Uiso 1 1 calc GR . . . .
H5SB H 0.488810 0.357309 0.059206 0.089 Uiso 1 1 calc GR . . . .
H5SC H 0.526352 0.464869 0.074098 0.089 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.53558(7) 0.0181(2) 0.17713(11) 0.0597(6) Uani 1 1 d . . . . .
O3 O 0.5315(3) -0.1194(9) 0.1591(6) 0.132(4) Uani 1 1 d . . . . .
O4 O 0.4901(3) 0.0553(11) 0.1308(7) 0.174(6) Uani 1 1 d . . . . .
O5 O 0.5637(6) 0.0088(11) 0.2449(5) 0.165(5) Uani 1 1 d . U . . .
O6 O 0.5641(4) 0.0796(13) 0.1704(7) 0.171(5) Uani 1 1 d . . . . .


_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 O2S 1.989(4) . ?
Fe1 N3 2.016(5) . ?
Fe1 N1 2.016(5) . ?
Fe1 N4 2.013(5) . ?
Fe1 N2 1.951(4) . ?
Fe1 N5 2.020(5) . ?
Cl2 O8 1.448(4) . ?
Cl2 O7 1.416(5) . ?
Cl2 O9 1.427(5) . ?
Cl2 O10 1.402(5) . ?
O2S C4S 1.244(7) . ?
O1 H1 0.8400 . ?
O1 C6 1.403(6) . ?
O2 H2 0.8400 . ?
O2 C12 1.399(6) . ?
N3 C17 1.360(7) . ?
N3 C13 1.366(7) . ?
N1 C5 1.360(7) . ?
N1 C1 1.352(7) . ?
O1S C3S 1.234(8) . ?
N4 C18 1.356(7) . ?
N4 C22 1.366(7) . ?
N2 C11 1.351(7) . ?
N2 C7 1.349(7) . ?
N5 C27 1.349(7) . ?
N5 C23 1.359(7) . ?
N2S C4S 1.327(7) . ?
N2S C6S 1.450(9) . ?
N2S C5S 1.443(9) . ?
C12 C11 1.522(8) . ?
C12 C18 1.535(7) . ?
C12 C13 1.537(7) . ?
C11 C10 1.392(7) . ?
N1S C3S 1.322(8) . ?
N1S C2S 1.456(10) . ?
N1S C1S 1.467(9) . ?
C18 C19 1.385(8) . ?
C5 C6 1.527(7) . ?
C5 C4 1.392(8) . ?
C7 C6 1.524(7) . ?
C7 C8 1.387(8) . ?
C6 C23 1.546(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(8) . ?
C13 C14 1.378(8) . ?
C1 H1A 0.9500 . ?
C1 C2 1.362(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(8) . ?
C23 C24 1.378(8) . ?
C4S H4S 0.9500 . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(8) . ?
C26 H26 0.9500 . ?
C20 H20 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.385(9) . ?
C16 H16 0.9500 . ?
C3S H3S 0.9500 . ?
C3 H3 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
Cl1 O3 1.443(8) . ?
Cl1 O4 1.301(8) . ?
Cl1 O5 1.298(9) . ?
Cl1 O6 1.342(8) . ?

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
O2S Fe1 N3 93.63(17) . . ?
O2S Fe1 N1 86.66(17) . . ?
O2S Fe1 N4 93.24(17) . . ?
O2S Fe1 N5 86.94(17) . . ?
N3 Fe1 N5 178.29(18) . . ?
N1 Fe1 N3 95.79(18) . . ?
N1 Fe1 N5 82.63(18) . . ?
N4 Fe1 N3 83.92(18) . . ?
N4 Fe1 N1 179.69(18) . . ?
N4 Fe1 N5 97.66(18) . . ?
N2 Fe1 O2S 176.11(17) . . ?
N2 Fe1 N3 89.14(18) . . ?
N2 Fe1 N1 90.36(18) . . ?
N2 Fe1 N4 89.75(18) . . ?
N2 Fe1 N5 90.21(18) . . ?
O7 Cl2 O8 108.2(3) . . ?
O7 Cl2 O9 109.6(3) . . ?
O9 Cl2 O8 108.1(3) . . ?
O10 Cl2 O8 109.8(3) . . ?
O10 Cl2 O7 111.4(3) . . ?
O10 Cl2 O9 109.6(3) . . ?
C4S O2S Fe1 132.9(4) . . ?
C6 O1 H1 109.5 . . ?
C12 O2 H2 109.5 . . ?
C17 N3 Fe1 124.4(4) . . ?
C17 N3 C13 115.7(5) . . ?
C13 N3 Fe1 119.8(4) . . ?
C5 N1 Fe1 119.3(3) . . ?
C1 N1 Fe1 124.7(4) . . ?
C1 N1 C5 116.0(5) . . ?
C18 N4 Fe1 120.1(4) . . ?
C18 N4 C22 116.0(5) . . ?
C22 N4 Fe1 123.7(4) . . ?
C11 N2 Fe1 121.3(4) . . ?
C7 N2 Fe1 121.6(3) . . ?
C7 N2 C11 117.1(4) . . ?
C27 N5 Fe1 124.0(4) . . ?
C27 N5 C23 116.6(5) . . ?
C23 N5 Fe1 119.1(3) . . ?
C4S N2S C6S 120.3(6) . . ?
C4S N2S C5S 122.5(6) . . ?
C5S N2S C6S 117.0(6) . . ?
O2 C12 C11 105.7(4) . . ?
O2 C12 C18 111.9(4) . . ?
O2 C12 C13 111.6(4) . . ?
C11 C12 C18 111.3(4) . . ?
C11 C12 C13 109.6(4) . . ?
C18 C12 C13 106.7(4) . . ?
N2 C11 C12 116.6(4) . . ?
N2 C11 C10 122.6(5) . . ?
C10 C11 C12 120.8(5) . . ?
C3S N1S C2S 121.4(6) . . ?
C3S N1S C1S 121.4(6) . . ?
C2S N1S C1S 117.0(6) . . ?
N4 C18 C12 116.0(4) . . ?
N4 C18 C19 123.2(5) . . ?
C19 C18 C12 120.6(5) . . ?
N1 C5 C6 116.3(5) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 C6 121.1(5) . . ?
N2 C7 C6 116.1(4) . . ?
N2 C7 C8 123.3(5) . . ?
C8 C7 C6 120.6(5) . . ?
O1 C6 C5 111.9(4) . . ?
O1 C6 C7 106.3(4) . . ?
O1 C6 C23 111.2(4) . . ?
C5 C6 C23 106.6(4) . . ?
C7 C6 C5 109.9(4) . . ?
C7 C6 C23 110.9(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
N4 C22 H22 118.1 . . ?
N4 C22 C21 123.8(5) . . ?
C21 C22 H22 118.1 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
N3 C17 H17 118.1 . . ?
N3 C17 C16 123.9(5) . . ?
C16 C17 H17 118.1 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
N3 C13 C12 115.8(5) . . ?
N3 C13 C14 122.9(5) . . ?
C14 C13 C12 121.2(5) . . ?
N1 C1 H1A 117.6 . . ?
N1 C1 C2 124.7(5) . . ?
C2 C1 H1A 117.6 . . ?
N5 C27 H27 118.0 . . ?
N5 C27 C26 124.0(5) . . ?
C26 C27 H27 118.0 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(5) . . ?
C16 C15 H15 121.1 . . ?
N5 C23 C6 116.4(4) . . ?
N5 C23 C24 122.4(5) . . ?
C24 C23 C6 120.9(5) . . ?
O2S C4S N2S 121.9(5) . . ?
O2S C4S H4S 119.1 . . ?
N2S C4S H4S 119.1 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.9(5) . . ?
C26 C25 H25 121.1 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 H20 120.9 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.9(6) . . ?
C3 C2 H2A 120.6 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O1S C3S N1S 125.3(7) . . ?
O1S C3S H3S 117.3 . . ?
N1S C3S H3S 117.3 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O4 Cl1 O3 101.3(6) . . ?
O4 Cl1 O6 113.4(8) . . ?
O5 Cl1 O3 100.2(7) . . ?
O5 Cl1 O4 128.1(10) . . ?
O5 Cl1 O6 103.0(9) . . ?
O6 Cl1 O3 109.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2013482'
loop_
_audit_author_name
_audit_author_address
'Arvind K. Gupta'
;Uppsala University 
Sweden
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Ni(Py5OH)Cl]PF6'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 Cl N5 Ni O2, F6 P'
_chemical_formula_sum            'C27 H21 Cl F6 N5 Ni O2 P'
_chemical_formula_weight         686.62
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           39
_space_group_name_H-M_alt        'A e m 2'
_space_group_name_Hall           'A 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, z+1'
'x, -y+1/2, z+1'

_cell_length_a                   8.6326(5)
_cell_length_b                   22.3707(16)
_cell_length_c                   16.5568(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3197.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13016
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2570
_reflns_number_total             2887
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C2(H2A), C16(H16), C17(H17), C15(H15), C4(H4), C3(H3),
 C1(H1A), C9(H9), C8(H8)
3.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.26475(9) -0.750000 -0.20659(6) 0.0147(2) Uani 1 2 d S T P . .
Cl1 Cl -0.08319(18) -0.750000 -0.31886(11) 0.0229(4) Uani 1 2 d S T P . .
O1 O -0.1888(7) -0.750000 0.0634(3) 0.0237(13) Uani 1 2 d S T P . .
N1 N -0.4242(6) -0.750000 -0.1136(3) 0.0136(13) Uani 1 2 d S T P . .
O2 O -0.7862(5) -0.750000 -0.2155(4) 0.0247(12) Uani 1 2 d S T P . .
H2 H -0.822019 -0.757566 -0.261531 0.037 Uiso 0.5 1 calc GR . . . .
C11 C -0.3795(8) -0.750000 -0.0362(4) 0.0174(15) Uani 1 2 d S T P . .
C5 C -0.5635(6) -0.6933(2) -0.2607(3) 0.0187(11) Uani 1 1 d . . . . .
N2 N -0.4086(4) -0.68807(19) -0.2675(3) 0.0194(10) Uani 1 1 d . . . . .
N3 N -0.1343(5) -0.68832(18) -0.1388(2) 0.0177(10) Uani 1 1 d . . . . .
C7 C -0.5775(8) -0.750000 -0.1293(4) 0.0168(16) Uani 1 2 d S T P . .
C13 C -0.1297(5) -0.8060(2) -0.0579(3) 0.0178(11) Uani 1 1 d . . . . .
C14 C -0.0561(6) -0.6528(3) -0.0095(3) 0.0306(14) Uani 1 1 d . . . . .
H14 H -0.055131 -0.657631 0.047527 0.037 Uiso 1 1 calc R . . . .
C10 C -0.4834(10) -0.750000 0.0267(4) 0.0269(19) Uani 1 2 d S T P . .
H10 H -0.447929 -0.750000 0.081036 0.032 Uiso 1 2 calc RS T P . .
C2 C -0.4466(6) -0.5978(2) -0.3415(3) 0.0339(15) Uani 1 1 d . . . . .
H2A H -0.402479 -0.564634 -0.369060 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0167(6) -0.5991(3) -0.1274(4) 0.0326(14) Uani 1 1 d . . . . .
H16 H 0.067794 -0.566651 -0.153069 0.039 Uiso 1 1 calc R . . . .
C6 C -0.6259(7) -0.750000 -0.2187(4) 0.0144(15) Uani 1 2 d S T P . .
C17 C -0.0595(5) -0.6425(2) -0.1727(3) 0.0270(13) Uani 1 1 d . . . . .
H17 H -0.058328 -0.639433 -0.229944 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0165(7) -0.6043(3) -0.0449(4) 0.0421(17) Uani 1 1 d . . . . .
H15 H 0.065656 -0.574945 -0.012423 0.051 Uiso 1 1 calc R . . . .
C4 C -0.6633(6) -0.6523(2) -0.2934(3) 0.0254(13) Uani 1 1 d . . . . .
H4 H -0.772117 -0.657213 -0.287928 0.031 Uiso 1 1 calc R . . . .
C3 C -0.6038(7) -0.6037(2) -0.3343(4) 0.0359(14) Uani 1 1 d . . . . .
H3 H -0.671142 -0.574643 -0.357126 0.043 Uiso 1 1 calc R . . . .
C1 C -0.3542(6) -0.6414(2) -0.3075(3) 0.0282(13) Uani 1 1 d . . . . .
H1A H -0.245075 -0.637675 -0.313182 0.034 Uiso 1 1 calc R . . . .
C12 C -0.2057(8) -0.750000 -0.0213(4) 0.0190(16) Uani 1 2 d S T P . .
P1 P 0.000000 -0.500000 -0.33939(13) 0.0271(5) Uani 1 2 d S T P . .
F1 F -0.1312(4) -0.50272(14) -0.4074(2) 0.0392(9) Uani 1 1 d . . . . .
F3 F -0.0120(4) -0.42854(13) -0.3405(2) 0.0397(8) Uani 1 1 d . . . . .
F2 F -0.1297(3) -0.50320(15) -0.2713(2) 0.0429(9) Uani 1 1 d . . . . .
C9 C -0.6382(9) -0.750000 0.0102(5) 0.032(2) Uani 1 2 d S T P . .
H9 H -0.711400 -0.750000 0.053018 0.038 Uiso 1 2 calc RS T P . .
C8 C -0.6879(9) -0.750000 -0.0687(4) 0.0254(18) Uani 1 2 d S T P . .
H8 H -0.795297 -0.750000 -0.081224 0.031 Uiso 1 2 calc RS T P . .
H1 H -0.100(9) -0.750000 0.072(5) 0.03(3) Uiso 1 2 d S T 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
Ni1 Cl1 2.4315(19) . ?
Ni1 N1 2.065(6) . ?
Ni1 N2 2.116(4) . ?
Ni1 N2 2.116(4) 8_534 ?
Ni1 N3 2.105(4) 8_534 ?
Ni1 N3 2.105(4) . ?
O1 C12 1.410(8) . ?
N1 C11 1.339(9) . ?
N1 C7 1.349(9) . ?
O2 C6 1.385(7) . ?
C11 C10 1.375(10) . ?
C11 C12 1.520(9) . ?
C5 N2 1.347(6) . ?
C5 C6 1.544(6) . ?
C5 C4 1.370(7) . ?
N2 C1 1.323(6) . ?
N3 C13 1.346(6) 8_534 ?
N3 C17 1.335(6) . ?
C7 C6 1.537(9) . ?
C7 C8 1.384(10) . ?
C13 C14 1.377(7) 8_534 ?
C13 C12 1.538(6) . ?
C14 C15 1.383(8) . ?
C10 C9 1.364(12) . ?
C2 C3 1.368(8) . ?
C2 C1 1.381(7) . ?
C16 C17 1.393(8) . ?
C16 C15 1.370(8) . ?
C4 C3 1.380(7) . ?
P1 F1 1.598(3) 2_545 ?
P1 F1 1.598(3) . ?
P1 F3 1.602(3) . ?
P1 F3 1.602(3) 2_545 ?
P1 F2 1.591(3) 2_545 ?
P1 F2 1.591(3) . ?
C9 C8 1.374(11) . ?

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
N1 Ni1 Cl1 178.33(16) . . ?
N1 Ni1 N2 87.92(15) . . ?
N1 Ni1 N2 87.92(15) . 8_534 ?
N1 Ni1 N3 87.65(16) . 8_534 ?
N1 Ni1 N3 87.65(16) . . ?
N2 Ni1 Cl1 90.82(12) . . ?
N2 Ni1 Cl1 90.82(12) 8_534 . ?
N2 Ni1 N2 81.8(2) 8_534 . ?
N3 Ni1 Cl1 93.61(12) . . ?
N3 Ni1 Cl1 93.61(12) 8_534 . ?
N3 Ni1 N2 175.57(17) . 8_534 ?
N3 Ni1 N2 97.97(14) 8_534 8_534 ?
N3 Ni1 N2 175.57(17) 8_534 . ?
N3 Ni1 N2 97.97(14) . . ?
N3 Ni1 N3 81.9(2) 8_534 . ?
C11 N1 Ni1 121.4(4) . . ?
C11 N1 C7 117.9(6) . . ?
C7 N1 Ni1 120.7(4) . . ?
N1 C11 C10 122.5(6) . . ?
N1 C11 C12 116.1(6) . . ?
C10 C11 C12 121.4(6) . . ?
N2 C5 C6 117.0(4) . . ?
N2 C5 C4 122.3(5) . . ?
C4 C5 C6 120.6(4) . . ?
C5 N2 Ni1 119.1(3) . . ?
C1 N2 Ni1 123.2(3) . . ?
C1 N2 C5 117.5(4) . . ?
C13 N3 Ni1 119.0(3) 8_534 . ?
C17 N3 Ni1 122.5(4) . . ?
C17 N3 C13 118.5(5) . 8_534 ?
N1 C7 C6 116.9(6) . . ?
N1 C7 C8 122.4(6) . . ?
C8 C7 C6 120.7(6) . . ?
N3 C13 C14 121.9(5) 8_534 8_534 ?
N3 C13 C12 117.1(4) 8_534 . ?
C14 C13 C12 120.9(5) 8_534 . ?
C13 C14 C15 119.2(5) 8_534 . ?
C9 C10 C11 119.2(7) . . ?
C3 C2 C1 118.0(5) . . ?
C15 C16 C17 118.5(6) . . ?
O2 C6 C5 111.4(3) . . ?
O2 C6 C5 111.5(3) . 8_534 ?
O2 C6 C7 103.6(6) . . ?
C5 C6 C5 110.5(5) 8_534 . ?
C7 C6 C5 109.8(3) . . ?
C7 C6 C5 109.8(3) . 8_534 ?
N3 C17 C16 122.5(5) . . ?
C16 C15 C14 119.4(6) . . ?
C5 C4 C3 119.1(5) . . ?
C2 C3 C4 119.2(5) . . ?
N2 C1 C2 123.8(5) . . ?
O1 C12 C11 105.3(6) . . ?
O1 C12 C13 110.3(4) . 8_534 ?
O1 C12 C13 110.3(4) . . ?
C11 C12 C13 110.9(4) . . ?
C11 C12 C13 110.9(4) . 8_534 ?
C13 C12 C13 109.0(5) . 8_534 ?
F1 P1 F1 90.4(3) . 2_545 ?
F1 P1 F3 90.01(18) 2_545 . ?
F1 P1 F3 89.10(18) 2_545 2_545 ?
F1 P1 F3 90.01(18) . 2_545 ?
F1 P1 F3 89.11(18) . . ?
F3 P1 F3 178.7(3) 2_545 . ?
F2 P1 F1 89.95(16) . . ?
F2 P1 F1 179.5(2) 2_545 . ?
F2 P1 F1 89.95(16) 2_545 2_545 ?
F2 P1 F1 179.5(2) . 2_545 ?
F2 P1 F3 90.48(18) 2_545 . ?
F2 P1 F3 90.41(19) . . ?
F2 P1 F3 90.48(18) . 2_545 ?
F2 P1 F3 90.41(19) 2_545 2_545 ?
F2 P1 F2 89.7(3) . 2_545 ?
C10 C9 C8 119.8(7) . . ?
C9 C8 C7 118.3(7) . . ?

_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 0.500 0.000 0.417 184.9 50.0 ?
2 0.500 0.000 0.917 184.9 50.0 ?
3 0.500 0.500 0.417 184.9 50.0 ?
4 0.500 0.500 0.917 184.9 50.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
