# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_tkp070218_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2ck9v3
_database_code_depnum_ccdc_archive 'CCDC 2191385'
loop_
_audit_author_name
_audit_author_address
'ABHIJIT BERA'
;Research scholar
India
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.222(C15 H19 Cl2 Fe N3)'
_chemical_formula_sum            'C3.33 H4.22 Cl0.44 Fe0.22 N0.67'
_chemical_formula_weight         81.80
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.655(5)
_cell_length_b                   12.892(7)
_cell_length_c                   14.631(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.845(17)
_cell_angle_gamma                90
_cell_volume                     1630.3(15)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    99.96
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0997 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12748
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.946
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             2768
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+27.9412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2758
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.967(2)
 0.033(2)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C8)
4. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C3(H3), C4(H4), C11(H11)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32798(17) 0.73498(12) 0.39805(10) 0.0292(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4351(3) 0.5863(2) 0.34230(19) 0.0369(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2131(3) 0.8711(2) 0.31430(18) 0.0363(7) Uani 1 1 d . . . . .
N3 N 0.0960(10) 0.6669(6) 0.4274(6) 0.0293(19) Uani 1 1 d . . . . .
N1 N 0.3199(10) 0.7505(6) 0.5434(6) 0.0303(19) Uani 1 1 d . . . . .
N2 N 0.5518(11) 0.8217(8) 0.4388(6) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.8088(12) 0.8853(9) 0.4298(8) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.896950 0.897430 0.395103 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0585(13) 0.6787(9) 0.5150(9) 0.0406(18) Uani 1 1 d . . . . .
C9 C -0.0772(14) 0.6389(9) 0.5489(8) 0.043(2) Uani 1 1 d . . . . .
H9 H -0.098224 0.645629 0.611712 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6683(14) 0.8146(10) 0.2904(8) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.613265 0.748697 0.281175 0.068 Uiso 1 1 calc R U . . .
H14B H 0.772750 0.808382 0.267954 0.068 Uiso 1 1 calc R U . . .
H14C H 0.612151 0.869703 0.256735 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0084(13) 0.6181(9) 0.3703(8) 0.038(3) Uani 1 1 d . . . . .
C10 C -0.1772(14) 0.5908(9) 0.4901(9) 0.045(2) Uani 1 1 d . . . . .
H10 H -0.270788 0.563146 0.511088 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4034(16) 0.6544(11) 0.5814(9) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.353499 0.592024 0.555532 0.077 Uiso 1 1 calc R U . . .
H15B H 0.398661 0.653261 0.648187 0.077 Uiso 1 1 calc R U . . .
H15C H 0.511793 0.656180 0.564962 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8119(13) 0.9128(9) 0.5198(9) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.901789 0.944412 0.547338 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0310(15) 0.6080(10) 0.2709(8) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.016557 0.675177 0.240317 0.067 Uiso 1 1 calc R U . . .
H13B H -0.037035 0.556373 0.240648 0.067 Uiso 1 1 calc R U . . .
H13C H 0.138936 0.585992 0.267606 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5565(14) 0.8500(10) 0.5275(8) 0.043(3) Uani 1 1 d . . . . .
C7 C 0.1611(16) 0.7496(12) 0.5710(9) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.118905 0.820881 0.566230 0.066 Uiso 1 1 calc R U . . .
H7B H 0.159972 0.728249 0.635950 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4023(19) 0.8429(12) 0.5757(10) 0.058(4) Uani 1 1 d . . . . .
H6A H 0.422564 0.839080 0.642768 0.070 Uiso 1 1 calc R U . . .
H6B H 0.338869 0.905366 0.561687 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6786(13) 0.8401(8) 0.3887(8) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.6888(15) 0.8954(10) 0.5698(8) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.691159 0.913490 0.632740 0.055 Uiso 1 1 calc R U . . .
C11 C -0.1445(13) 0.5814(9) 0.3993(9) 0.0406(18) Uani 1 1 d . . . . .
H11 H -0.216775 0.549417 0.357195 0.049 Uiso 1 1 calc R U . . .


_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 Cl1 2.297(3) . ?
Fe1 Cl2 2.334(3) . ?
Fe1 N3 2.252(9) . ?
Fe1 N1 2.140(9) . ?
Fe1 N2 2.290(10) . ?
N3 C8 1.346(15) . ?
N3 C12 1.355(15) . ?
N1 C15 1.525(14) . ?
N1 C7 1.452(15) . ?
N1 C6 1.455(17) . ?
N2 C5 1.347(15) . ?
N2 C1 1.370(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(17) . ?
C2 C1 1.380(15) . ?
C8 C9 1.396(16) . ?
C8 C7 1.491(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.341(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C1 1.473(17) . ?
C12 C13 1.515(17) . ?
C12 C11 1.356(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.340(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 C6 1.543(19) . ?
C5 C4 1.402(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl2 127.59(12) . . ?
N3 Fe1 Cl1 97.0(2) . . ?
N3 Fe1 Cl2 91.9(2) . . ?
N3 Fe1 N2 153.1(3) . . ?
N1 Fe1 Cl1 117.7(2) . . ?
N1 Fe1 Cl2 114.7(2) . . ?
N1 Fe1 N3 76.9(3) . . ?
N1 Fe1 N2 76.4(3) . . ?
N2 Fe1 Cl1 98.5(3) . . ?
N2 Fe1 Cl2 95.9(3) . . ?
C8 N3 Fe1 113.4(7) . . ?
C8 N3 C12 117.0(9) . . ?
C12 N3 Fe1 129.6(7) . . ?
C15 N1 Fe1 104.4(7) . . ?
C7 N1 Fe1 110.7(7) . . ?
C7 N1 C15 109.3(10) . . ?
C7 N1 C6 111.8(10) . . ?
C6 N1 Fe1 111.1(7) . . ?
C6 N1 C15 109.3(10) . . ?
C5 N2 Fe1 111.6(8) . . ?
C5 N2 C1 118.8(10) . . ?
C1 N2 Fe1 129.4(8) . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.5(11) . . ?
C1 C2 H2 119.7 . . ?
N3 C8 C9 123.0(12) . . ?
N3 C8 C7 115.3(10) . . ?
C9 C8 C7 121.2(12) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(11) . . ?
C10 C9 H9 121.0 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
N3 C12 C13 117.1(10) . . ?
N3 C12 C11 122.2(11) . . ?
C11 C12 C13 120.7(11) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C5 C6 116.0(11) . . ?
N2 C5 C4 121.5(11) . . ?
C4 C5 C6 122.0(11) . . ?
N1 C7 C8 113.4(10) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C6 C5 108.7(11) . . ?
N1 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C1 C2 119.9(11) . . ?
N2 C1 C14 118.2(10) . . ?
C2 C1 C14 121.9(11) . . ?
C3 C4 C5 118.9(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C12 C11 C10 119.6(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?

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
Fe1 N3 C8 C9 -177.5(9) . . . . ?
Fe1 N3 C8 C7 10.6(12) . . . . ?
Fe1 N3 C12 C13 -1.3(14) . . . . ?
Fe1 N3 C12 C11 -179.9(8) . . . . ?
Fe1 N1 C7 C8 35.8(13) . . . . ?
Fe1 N1 C6 C5 -44.0(12) . . . . ?
Fe1 N2 C5 C6 -13.9(14) . . . . ?
Fe1 N2 C5 C4 173.9(10) . . . . ?
Fe1 N2 C1 C2 -173.4(8) . . . . ?
Fe1 N2 C1 C14 9.2(15) . . . . ?
N3 C8 C9 C10 -2.9(17) . . . . ?
N3 C8 C7 N1 -31.1(16) . . . . ?
N3 C12 C11 C10 -2.0(17) . . . . ?
N2 C5 C6 N1 38.5(16) . . . . ?
N2 C5 C4 C3 1.4(19) . . . . ?
C2 C3 C4 C5 -0.9(19) . . . . ?
C8 N3 C12 C13 178.0(10) . . . . ?
C8 N3 C12 C11 -0.6(15) . . . . ?
C8 C9 C10 C11 0.2(17) . . . . ?
C9 C8 C7 N1 156.8(11) . . . . ?
C9 C10 C11 C12 2.1(17) . . . . ?
C12 N3 C8 C9 3.1(15) . . . . ?
C12 N3 C8 C7 -168.8(10) . . . . ?
C15 N1 C7 C8 -78.7(13) . . . . ?
C15 N1 C6 C5 70.6(13) . . . . ?
C3 C2 C1 N2 -0.6(17) . . . . ?
C3 C2 C1 C14 176.7(11) . . . . ?
C13 C12 C11 C10 179.5(11) . . . . ?
C5 N2 C1 C2 1.0(16) . . . . ?
C5 N2 C1 C14 -176.3(11) . . . . ?
C7 N1 C6 C5 -168.3(10) . . . . ?
C7 C8 C9 C10 168.5(12) . . . . ?
C6 N1 C7 C8 160.2(11) . . . . ?
C6 C5 C4 C3 -170.3(12) . . . . ?
C1 N2 C5 C6 170.7(11) . . . . ?
C1 N2 C5 C4 -1.4(18) . . . . ?
C1 C2 C3 C4 0.5(18) . . . . ?
C4 C5 C6 N1 -149.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.967(2)
2 0.033(2)
#
_vrf_PLAT029_mo_tkp070218_0m     
;
PROBLEM: diffrn_measured_fraction_theta_full value Low . 0.955 Why?
RESPONSE: Incomplete coverage of diffraction patterns and for thar reason 
some data was rejected as poor during the integration and scaling.
;
#
_vrf_PLAT341_mo_tkp070218_0m     
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0175 Ang.
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on various crystals.
;
# end validation Reply Form

####################################################################### 
# 
# 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_mo_tkp230221_0ma_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ck9w4
_database_code_depnum_ccdc_archive 'CCDC 2191386'
loop_
_audit_author_name
_audit_author_address
'ABHIJIT BERA'
;Research scholar
India
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H44 Cl4 Fe2 N6 O2), 6[CH3OH]'
_chemical_formula_sum            'C80 H88 Cl8 Fe4 N12 O4'
_chemical_formula_weight         1788.62
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0433(6)
_cell_length_b                   8.8000(4)
_cell_length_c                   21.8652(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.9850(10)
_cell_angle_gamma                90
_cell_volume                     2227.70(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    109.94
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8708.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21576
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.759
_diffrn_reflns_theta_max         24.759
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      109.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3283
_reflns_number_total             3816
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.050
_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)+(0.0255P)²+3.7976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C00B(H00B), C00D(H00D), C00G(H00G), C00J(H00J), C00N(H00N),
 C00Q(H00R), C00R(H00S), C00S(H00T), C00T(H00U)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00E), C00M(H00F,H00H,H00I), C00O(H00K,H00L,H00M), C00P(H00O,
 H00P,H00Q)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.15105(3) 0.43694(4) 0.50836(2) 0.01640(11) Uani 1 1 d . . . . .
Cl2 Cl -0.02691(5) 0.33580(7) 0.52797(3) 0.01829(14) Uani 1 1 d . . . . .
Cl1 Cl 0.14790(5) 0.33474(8) 0.41013(3) 0.02537(16) Uani 1 1 d . . . . .
O2 O 0.20617(14) 0.50307(19) 0.60950(8) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.31530(17) 0.5824(2) 0.52552(9) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.26443(17) 0.2531(2) 0.56890(9) 0.0188(4) Uani 1 1 d . . . . .
N3 N 0.41510(17) 0.6663(2) 0.71344(9) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.426536 0.724384 0.682988 0.022 Uiso 1 1 calc R U . . .
C009 C 0.3300(2) 0.4813(3) 0.63007(11) 0.0170(5) Uani 1 1 d . . . . .
C00A C 0.3853(2) 0.5680(3) 0.58504(11) 0.0160(5) Uani 1 1 d . . . . .
C00B C 0.4704(2) 0.7104(3) 0.49802(12) 0.0211(5) Uani 1 1 d . . . . .
H00B H 0.497831 0.763746 0.467308 0.025 Uiso 1 1 calc R U . . .
C00C C 0.3460(2) 0.3120(3) 0.61799(11) 0.0176(5) Uani 1 1 d . . . . .
C00D C 0.4994(2) 0.6144(3) 0.60293(12) 0.0195(5) Uani 1 1 d . . . . .
H00D H 0.546830 0.597845 0.644950 0.023 Uiso 1 1 calc R U . . .
C00E C 0.3574(2) 0.6576(3) 0.48231(12) 0.0185(5) Uani 1 1 d . . . . .
C00F C 0.3722(2) 0.5269(3) 0.70029(12) 0.0203(5) Uani 1 1 d . . . . .
C00G C 0.5428(2) 0.6858(3) 0.55789(12) 0.0217(6) Uani 1 1 d . . . . .
H00G H 0.621235 0.717163 0.568187 0.026 Uiso 1 1 calc R U . . .
C00H C 0.2697(2) 0.1030(3) 0.55634(13) 0.0225(6) Uani 1 1 d . . . . .
C00J C 0.4410(2) 0.2310(3) 0.65256(12) 0.0246(6) Uani 1 1 d . . . . .
H00J H 0.498899 0.278179 0.685587 0.030 Uiso 1 1 calc R U . . .
C00K C 0.1660(2) 0.6472(3) 0.62649(12) 0.0219(6) Uani 1 1 d . . . . .
H00A H 0.206718 0.729769 0.611686 0.033 Uiso 1 1 calc R U . . .
H00C H 0.181207 0.653205 0.672816 0.033 Uiso 1 1 calc R U . . .
H00E H 0.082822 0.656564 0.606500 0.033 Uiso 1 1 calc R U . . .
C00L C 0.4407(2) 0.7174(3) 0.77347(12) 0.0224(6) Uani 1 1 d . . . . .
C00M C 0.2787(2) 0.6828(3) 0.41682(12) 0.0259(6) Uani 1 1 d . . . . .
H00F H 0.268394 0.586943 0.393070 0.039 Uiso 1 1 calc R U . . .
H00H H 0.312749 0.758697 0.394598 0.039 Uiso 1 1 calc R U . . .
H00I H 0.203569 0.719068 0.419994 0.039 Uiso 1 1 calc R U . . .
C00N C 0.4493(2) 0.0790(3) 0.63767(13) 0.0273(6) Uani 1 1 d . . . . .
H00N H 0.514206 0.020296 0.659637 0.033 Uiso 1 1 calc R U . . .
C00O C 0.1735(2) 0.0339(3) 0.50567(15) 0.0335(7) Uani 1 1 d . . . . .
H00K H 0.100053 0.080401 0.506671 0.050 Uiso 1 1 calc R U . . .
H00L H 0.170521 -0.075695 0.513130 0.050 Uiso 1 1 calc R U . . .
H00M H 0.186684 0.051500 0.463977 0.050 Uiso 1 1 calc R U . . .
C00P C 0.4876(3) 0.8757(3) 0.78590(13) 0.0297(6) Uani 1 1 d . . . . .
H00O H 0.560943 0.882687 0.774838 0.045 Uiso 1 1 calc R U . . .
H00P H 0.500291 0.900195 0.831028 0.045 Uiso 1 1 calc R U . . .
H00Q H 0.432152 0.947706 0.759952 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.3616(2) 0.0145(3) 0.59039(13) 0.0262(6) Uani 1 1 d . . . . .
H00R H 0.364053 -0.090649 0.581096 0.031 Uiso 1 1 calc R U . . .
C00R C 0.3504(3) 0.4335(3) 0.74643(14) 0.0391(8) Uani 1 1 d . . . . .
H00S H 0.318748 0.334934 0.736053 0.047 Uiso 1 1 calc R U . . .
C00S C 0.4222(3) 0.6296(4) 0.82193(14) 0.0433(8) Uani 1 1 d . . . . .
H00T H 0.441140 0.667119 0.864289 0.052 Uiso 1 1 calc R U . . .
C00T C 0.3759(4) 0.4874(4) 0.80802(15) 0.0604(12) Uani 1 1 d . . . . .
H00U H 0.361415 0.425905 0.840701 0.072 Uiso 1 1 calc R U . . .


_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
Fe01 Cl2 2.4648(7) . ?
Fe01 Cl2 2.4923(7) 3_566 ?
Fe01 Cl1 2.3192(7) . ?
Fe01 O2 2.2048(16) . ?
Fe01 N1 2.298(2) . ?
Fe01 N2 2.289(2) . ?
O2 C009 1.447(3) . ?
O2 C00K 1.442(3) . ?
N1 C00A 1.348(3) . ?
N1 C00E 1.361(3) . ?
N2 C00C 1.344(3) . ?
N2 C00H 1.354(3) . ?
N3 H3 0.8800 . ?
N3 C00F 1.331(3) . ?
N3 C00L 1.341(3) . ?
C009 C00A 1.535(3) . ?
C009 C00C 1.534(3) . ?
C009 C00F 1.532(3) . ?
C00A C00D 1.383(3) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.389(3) . ?
C00B C00G 1.375(4) . ?
C00C C00J 1.382(4) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.385(4) . ?
C00E C00M 1.500(3) . ?
C00F C00R 1.381(4) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.495(4) . ?
C00H C00Q 1.390(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.387(4) . ?
C00K H00A 0.9800 . ?
C00K H00C 0.9800 . ?
C00K H00E 0.9800 . ?
C00L C00P 1.500(4) . ?
C00L C00S 1.378(4) . ?
C00M H00F 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00I 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.380(4) . ?
C00O H00K 0.9800 . ?
C00O H00L 0.9800 . ?
C00O H00M 0.9800 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00Q H00R 0.9500 . ?
C00R H00S 0.9500 . ?
C00R C00T 1.380(4) . ?
C00S H00T 0.9500 . ?
C00S C00T 1.369(4) . ?
C00T H00U 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe01 Cl2 82.60(2) . 3_566 ?
Cl1 Fe01 Cl2 99.24(2) . 3_566 ?
Cl1 Fe01 Cl2 103.17(2) . . ?
O2 Fe01 Cl2 95.53(5) . 3_566 ?
O2 Fe01 Cl2 87.53(5) . . ?
O2 Fe01 Cl1 162.72(5) . . ?
O2 Fe01 N1 71.43(6) . . ?
O2 Fe01 N2 68.87(7) . . ?
N1 Fe01 Cl2 157.39(5) . . ?
N1 Fe01 Cl2 91.09(5) . 3_566 ?
N1 Fe01 Cl1 99.26(5) . . ?
N2 Fe01 Cl2 164.04(5) . 3_566 ?
N2 Fe01 Cl2 93.04(5) . . ?
N2 Fe01 Cl1 96.69(5) . . ?
N2 Fe01 N1 87.11(7) . . ?
Fe01 Cl2 Fe01 97.40(2) . 3_566 ?
C009 O2 Fe01 106.06(13) . . ?
C00K O2 Fe01 117.44(14) . . ?
C00K O2 C009 115.25(18) . . ?
C00A N1 Fe01 112.77(15) . . ?
C00A N1 C00E 117.5(2) . . ?
C00E N1 Fe01 128.76(16) . . ?
C00C N2 Fe01 112.21(16) . . ?
C00C N2 C00H 118.3(2) . . ?
C00H N2 Fe01 128.76(17) . . ?
C00F N3 H3 120.3 . . ?
C00F N3 C00L 119.4(2) . . ?
C00L N3 H3 120.3 . . ?
O2 C009 C00A 109.07(19) . . ?
O2 C009 C00C 104.04(18) . . ?
O2 C009 C00F 107.82(19) . . ?
C00C C009 C00A 105.96(19) . . ?
C00F C009 C00A 115.4(2) . . ?
C00F C009 C00C 113.9(2) . . ?
N1 C00A C009 113.5(2) . . ?
N1 C00A C00D 123.7(2) . . ?
C00D C00A C009 122.6(2) . . ?
C00E C00B H00B 119.9 . . ?
C00G C00B H00B 119.9 . . ?
C00G C00B C00E 120.2(2) . . ?
N2 C00C C009 114.4(2) . . ?
N2 C00C C00J 123.4(2) . . ?
C00J C00C C009 122.0(2) . . ?
C00A C00D H00D 120.9 . . ?
C00A C00D C00G 118.2(2) . . ?
C00G C00D H00D 120.9 . . ?
N1 C00E C00B 121.2(2) . . ?
N1 C00E C00M 118.5(2) . . ?
C00B C00E C00M 120.3(2) . . ?
N3 C00F C009 117.4(2) . . ?
N3 C00F C00R 122.0(2) . . ?
C00R C00F C009 119.9(2) . . ?
C00B C00G C00D 118.9(2) . . ?
C00B C00G H00G 120.5 . . ?
C00D C00G H00G 120.5 . . ?
N2 C00H C00O 118.5(2) . . ?
N2 C00H C00Q 120.9(2) . . ?
C00Q C00H C00O 120.6(2) . . ?
C00C C00J H00J 120.9 . . ?
C00C C00J C00N 118.1(3) . . ?
C00N C00J H00J 120.9 . . ?
O2 C00K H00A 109.5 . . ?
O2 C00K H00C 109.5 . . ?
O2 C00K H00E 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00A C00K H00E 109.5 . . ?
H00C C00K H00E 109.5 . . ?
N3 C00L C00P 117.6(2) . . ?
N3 C00L C00S 121.5(3) . . ?
C00S C00L C00P 120.9(2) . . ?
C00E C00M H00F 109.5 . . ?
C00E C00M H00H 109.5 . . ?
C00E C00M H00I 109.5 . . ?
H00F C00M H00H 109.5 . . ?
H00F C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C00J C00N H00N 120.6 . . ?
C00Q C00N C00J 118.9(3) . . ?
C00Q C00N H00N 120.6 . . ?
C00H C00O H00K 109.5 . . ?
C00H C00O H00L 109.5 . . ?
C00H C00O H00M 109.5 . . ?
H00K C00O H00L 109.5 . . ?
H00K C00O H00M 109.5 . . ?
H00L C00O H00M 109.5 . . ?
C00L C00P H00O 109.5 . . ?
C00L C00P H00P 109.5 . . ?
C00L C00P H00Q 109.5 . . ?
H00O C00P H00P 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00H C00Q H00R 119.9 . . ?
C00N C00Q C00H 120.2(3) . . ?
C00N C00Q H00R 119.9 . . ?
C00F C00R H00S 120.9 . . ?
C00T C00R C00F 118.2(3) . . ?
C00T C00R H00S 120.9 . . ?
C00L C00S H00T 120.5 . . ?
C00T C00S C00L 118.9(3) . . ?
C00T C00S H00T 120.5 . . ?
C00R C00T H00U 120.1 . . ?
C00S C00T C00R 119.9(3) . . ?
C00S C00T H00U 120.1 . . ?

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
Fe01 O2 C009 C00A 53.63(19) . . . . ?
Fe01 O2 C009 C00C -59.10(18) . . . . ?
Fe01 O2 C009 C00F 179.69(15) . . . . ?
Fe01 N1 C00A C009 -10.0(2) . . . . ?
Fe01 N1 C00A C00D 164.53(19) . . . . ?
Fe01 N1 C00E C00B -164.61(18) . . . . ?
Fe01 N1 C00E C00M 15.4(3) . . . . ?
Fe01 N2 C00C C009 11.6(2) . . . . ?
Fe01 N2 C00C C00J -164.45(19) . . . . ?
Fe01 N2 C00H C00O -16.5(3) . . . . ?
Fe01 N2 C00H C00Q 164.48(18) . . . . ?
O2 C009 C00A N1 -28.7(3) . . . . ?
O2 C009 C00A C00D 156.8(2) . . . . ?
O2 C009 C00C N2 30.4(3) . . . . ?
O2 C009 C00C C00J -153.5(2) . . . . ?
O2 C009 C00F N3 -97.5(2) . . . . ?
O2 C009 C00F C00R 73.5(3) . . . . ?
N1 C00A C00D C00G 3.0(4) . . . . ?
N2 C00C C00J C00N -3.2(4) . . . . ?
N2 C00H C00Q C00N -0.1(4) . . . . ?
N3 C00F C00R C00T -0.9(5) . . . . ?
N3 C00L C00S C00T -0.3(5) . . . . ?
C009 C00A C00D C00G 177.0(2) . . . . ?
C009 C00C C00J C00N -178.9(2) . . . . ?
C009 C00F C00R C00T -171.5(3) . . . . ?
C00A N1 C00E C00B 3.4(3) . . . . ?
C00A N1 C00E C00M -176.5(2) . . . . ?
C00A C009 C00C N2 -84.6(2) . . . . ?
C00A C009 C00C C00J 91.5(3) . . . . ?
C00A C009 C00F N3 24.8(3) . . . . ?
C00A C009 C00F C00R -164.2(3) . . . . ?
C00A C00D C00G C00B 1.4(4) . . . . ?
C00C N2 C00H C00O 174.5(2) . . . . ?
C00C N2 C00H C00Q -4.5(4) . . . . ?
C00C C009 C00A N1 82.8(2) . . . . ?
C00C C009 C00A C00D -91.8(3) . . . . ?
C00C C009 C00F N3 147.7(2) . . . . ?
C00C C009 C00F C00R -41.3(3) . . . . ?
C00C C00J C00N C00Q -1.6(4) . . . . ?
C00E N1 C00A C009 -179.9(2) . . . . ?
C00E N1 C00A C00D -5.4(3) . . . . ?
C00E C00B C00G C00D -3.2(4) . . . . ?
C00F N3 C00L C00P -179.3(2) . . . . ?
C00F N3 C00L C00S -0.9(4) . . . . ?
C00F C009 C00A N1 -150.2(2) . . . . ?
C00F C009 C00A C00D 35.2(3) . . . . ?
C00F C009 C00C N2 147.5(2) . . . . ?
C00F C009 C00C C00J -36.4(3) . . . . ?
C00F C00R C00T C00S -0.4(6) . . . . ?
C00G C00B C00E N1 0.8(4) . . . . ?
C00G C00B C00E C00M -179.3(2) . . . . ?
C00H N2 C00C C009 -177.7(2) . . . . ?
C00H N2 C00C C00J 6.3(4) . . . . ?
C00J C00N C00Q C00H 3.2(4) . . . . ?
C00K O2 C009 C00A -78.1(2) . . . . ?
C00K O2 C009 C00C 169.15(19) . . . . ?
C00K O2 C009 C00F 47.9(2) . . . . ?
C00L N3 C00F C009 172.4(2) . . . . ?
C00L N3 C00F C00R 1.6(4) . . . . ?
C00L C00S C00T C00R 1.0(6) . . . . ?
C00O C00H C00Q C00N -179.1(3) . . . . ?
C00P C00L C00S C00T 178.0(3) . . . . ?

_smtbx_masks_special_details     
'A solvent mask was calculated and 106 electrons were found in a volume of 380Å³ in 1 void per unit cell.This is consistent with the presence of 6[CH3OH] per Unit Cell which account for 108 electrons per unit cell.'
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 -0.724 0.250 190.3 53.1 '3 CH3OH'
2 -0.250 -0.168 0.750 190.3 53.1 '3 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
