# 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_Complex1_100K
_database_code_depnum_ccdc_archive 'CCDC 2098342'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 Cl Mn N8 O2'
_chemical_formula_weight         679.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.5907(2)
_cell_length_b                   8.1774(2)
_cell_length_c                   25.5929(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.0310(10)
_cell_angle_gamma                90
_cell_volume                     1588.61(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8099
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27797
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4864
_reflns_number_gt                3952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'CrystalMaker 10.6'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.8363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4864
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.750000 0.62832(3) 0.250000 0.01317(8) Uani 1 2 d S T P . .
O1 O 0.63136(14) 0.63814(12) 0.31465(4) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.57448(16) 0.46407(14) 0.22644(4) 0.0145(2) Uani 1 1 d . . . . .
N1 N 0.59870(17) 0.81072(14) 0.21999(5) 0.0163(2) Uani 1 1 d . . . . .
N4 N 0.32742(17) 0.12376(16) 0.47031(5) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.34664(17) 0.11172(15) 0.42171(5) 0.0194(2) Uani 1 1 d . . . . .
C6 C 0.50472(19) 0.37015(17) 0.31399(5) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.43329(19) 0.24108(17) 0.34334(5) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.395434 0.146894 0.326341 0.021 Uiso 1 1 calc R U . . .
C11 C 0.56169(19) 0.51370(17) 0.33986(5) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.49389(19) 0.36472(17) 0.25761(5) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.7052(2) 0.96251(17) 0.22359(6) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.5397(2) 0.52467(18) 0.39475(6) 0.0192(3) Uani 1 1 d . . . . .
H10 H 0.572631 0.619921 0.412049 0.023 Uiso 1 1 calc R U . . .
C8 C 0.41830(19) 0.25168(17) 0.39711(5) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.5116(2) 0.47151(17) 0.17214(5) 0.0174(3) Uani 1 1 d . . . . .
H4A H 0.433880 0.379877 0.165186 0.021 Uiso 1 1 calc R U . . .
H4B H 0.610813 0.464699 0.148371 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2550(2) -0.02071(18) 0.49320(6) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.4706(2) 0.39658(18) 0.42275(6) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.458107 0.405389 0.458785 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2418(2) -0.17012(19) 0.46737(6) 0.0238(3) Uani 1 1 d . . . . .
H13 H 0.283705 -0.181168 0.433420 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4127(2) 0.63226(18) 0.16337(6) 0.0202(3) Uani 1 1 d . . . . .
H3A H 0.357720 0.628686 0.129159 0.024 Uiso 1 1 calc R U . . .
H3B H 0.319299 0.640294 0.189100 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1971(2) -0.0063(2) 0.54427(6) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.209917 0.092513 0.561868 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5255(2) 0.78588(18) 0.16671(6) 0.0201(3) Uani 1 1 d . . . . .
H2A H 0.621669 0.777615 0.141901 0.024 Uiso 1 1 calc R U . . .
H2B H 0.454736 0.880034 0.157174 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1657(2) -0.3020(2) 0.49267(6) 0.0272(3) Uani 1 1 d . . . . .
H14 H 0.157169 -0.402237 0.475669 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1198(2) -0.1387(2) 0.56933(6) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.080159 -0.128472 0.603549 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1021(2) -0.2857(2) 0.54332(6) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.047631 -0.373719 0.559677 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.250000 0.98089(6) 0.250000 0.01931(11) Uani 1 2 d S T P . .
H5 H 0.409(2) 0.288(2) 0.2429(7) 0.020(4) Uiso 1 1 d . . . . .
H1 H 0.507(3) 0.828(3) 0.2415(8) 0.032(5) Uiso 1 1 d . . . . .
H1A H 0.630(2) 1.058(2) 0.2193(7) 0.020(4) Uiso 1 1 d . . . . .
H1B H 0.791(3) 0.958(2) 0.1948(7) 0.023(5) Uiso 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
Mn1 O1 1.8860(10) 2_655 ?
Mn1 O1 1.8860(10) . ?
Mn1 N2 1.9855(12) 2_655 ?
Mn1 N2 1.9855(12) . ?
Mn1 N1 2.0329(12) . ?
Mn1 N1 2.0330(12) 2_655 ?
O1 C11 1.3160(16) . ?
N2 C5 1.2927(17) . ?
N2 C4 1.4704(18) . ?
N1 C1 1.4841(19) . ?
N1 C2 1.4859(19) . ?
N1 H1 0.90(2) . ?
N4 N3 1.2563(17) . ?
N4 C12 1.4289(18) . ?
N3 C8 1.4150(18) . ?
C6 C7 1.4044(19) . ?
C6 C11 1.4154(19) . ?
C6 C5 1.4461(19) . ?
C7 C8 1.3838(19) . ?
C7 H7 0.9300 . ?
C11 C10 1.4175(19) . ?
C5 H5 0.974(19) . ?
C1 C1 1.513(3) 2_655 ?
C1 H1A 0.977(19) . ?
C1 H1B 0.983(19) . ?
C10 C9 1.374(2) . ?
C10 H10 0.9300 . ?
C8 C9 1.411(2) . ?
C4 C3 1.530(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C12 C17 1.384(2) . ?
C12 C13 1.393(2) . ?
C9 H9 0.9300 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9300 . ?
C3 C2 1.523(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 C16 1.389(2) . ?
C17 H17 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9300 . ?
C16 C15 1.380(2) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?

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
O1 Mn1 O1 175.12(6) 2_655 . ?
O1 Mn1 N2 88.54(4) 2_655 2_655 ?
O1 Mn1 N2 94.76(4) . 2_655 ?
O1 Mn1 N2 94.76(5) 2_655 . ?
O1 Mn1 N2 88.54(4) . . ?
N2 Mn1 N2 94.86(7) 2_655 . ?
O1 Mn1 N1 84.67(5) 2_655 . ?
O1 Mn1 N1 91.74(5) . . ?
N2 Mn1 N1 171.88(5) 2_655 . ?
N2 Mn1 N1 90.16(5) . . ?
O1 Mn1 N1 91.74(5) 2_655 2_655 ?
O1 Mn1 N1 84.67(5) . 2_655 ?
N2 Mn1 N1 90.16(5) 2_655 2_655 ?
N2 Mn1 N1 171.88(5) . 2_655 ?
N1 Mn1 N1 85.61(7) . 2_655 ?
C11 O1 Mn1 126.12(9) . . ?
C5 N2 C4 117.11(12) . . ?
C5 N2 Mn1 123.74(10) . . ?
C4 N2 Mn1 118.46(9) . . ?
C1 N1 C2 112.01(11) . . ?
C1 N1 Mn1 106.41(9) . . ?
C2 N1 Mn1 117.21(9) . . ?
C1 N1 H1 104.9(13) . . ?
C2 N1 H1 106.9(13) . . ?
Mn1 N1 H1 108.7(13) . . ?
N3 N4 C12 112.72(12) . . ?
N4 N3 C8 114.95(12) . . ?
C7 C6 C11 119.41(12) . . ?
C7 C6 C5 119.27(13) . . ?
C11 C6 C5 120.63(12) . . ?
C8 C7 C6 121.12(13) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O1 C11 C6 122.32(12) . . ?
O1 C11 C10 118.98(12) . . ?
C6 C11 C10 118.69(12) . . ?
N2 C5 C6 124.74(13) . . ?
N2 C5 H5 118.7(10) . . ?
C6 C5 H5 116.2(10) . . ?
N1 C1 C1 107.47(10) . 2_655 ?
N1 C1 H1A 110.1(11) . . ?
C1 C1 H1A 111.4(11) 2_655 . ?
N1 C1 H1B 106.5(11) . . ?
C1 C1 H1B 111.9(11) 2_655 . ?
H1A C1 H1B 109.3(15) . . ?
C9 C10 C11 120.92(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C7 C8 C9 119.45(13) . . ?
C7 C8 N3 115.06(13) . . ?
C9 C8 N3 125.48(12) . . ?
N2 C4 C3 109.46(11) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C17 C12 C13 120.01(14) . . ?
C17 C12 N4 116.05(13) . . ?
C13 C12 N4 123.94(13) . . ?
C10 C9 C8 120.35(13) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C14 C13 C12 119.44(14) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C2 C3 C4 115.11(13) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C12 C17 C16 120.26(15) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N1 C2 C3 111.98(11) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C13 C14 C15 120.41(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C16 C17 119.82(14) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C15 C14 119.99(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?

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
N2 Mn1 O1 C11 -55.91(12) 2_655 . . . ?
N2 Mn1 O1 C11 38.84(12) . . . . ?
N1 Mn1 O1 C11 128.95(12) . . . . ?
N1 Mn1 O1 C11 -145.62(12) 2_655 . . . ?
C12 N4 N3 C8 -179.92(12) . . . . ?
C11 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 -170.77(14) . . . . ?
Mn1 O1 C11 C6 -25.71(19) . . . . ?
Mn1 O1 C11 C10 155.49(11) . . . . ?
C7 C6 C11 O1 179.29(13) . . . . ?
C5 C6 C11 O1 -10.3(2) . . . . ?
C7 C6 C11 C10 -1.9(2) . . . . ?
C5 C6 C11 C10 168.49(14) . . . . ?
C4 N2 C5 C6 -163.26(13) . . . . ?
Mn1 N2 C5 C6 7.1(2) . . . . ?
C7 C6 C5 N2 -170.32(14) . . . . ?
C11 C6 C5 N2 19.3(2) . . . . ?
C2 N1 C1 C1 -171.65(13) . . . 2_655 ?
Mn1 N1 C1 C1 -42.36(15) . . . 2_655 ?
O1 C11 C10 C9 -178.81(14) . . . . ?
C6 C11 C10 C9 2.4(2) . . . . ?
C6 C7 C8 C9 2.0(2) . . . . ?
C6 C7 C8 N3 -179.04(13) . . . . ?
N4 N3 C8 C7 -177.63(14) . . . . ?
N4 N3 C8 C9 1.3(2) . . . . ?
C5 N2 C4 C3 107.06(14) . . . . ?
Mn1 N2 C4 C3 -63.78(14) . . . . ?
N3 N4 C12 C17 -167.49(14) . . . . ?
N3 N4 C12 C13 12.9(2) . . . . ?
C11 C10 C9 C8 -0.6(2) . . . . ?
C7 C8 C9 C10 -1.6(2) . . . . ?
N3 C8 C9 C10 179.58(15) . . . . ?
C17 C12 C13 C14 1.9(3) . . . . ?
N4 C12 C13 C14 -178.56(15) . . . . ?
N2 C4 C3 C2 66.33(16) . . . . ?
C13 C12 C17 C16 -2.3(3) . . . . ?
N4 C12 C17 C16 178.08(15) . . . . ?
C1 N1 C2 C3 -178.64(12) . . . . ?
Mn1 N1 C2 C3 57.96(15) . . . . ?
C4 C3 C2 N1 -64.67(16) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C17 C16 C15 0.5(3) . . . . ?
C17 C16 C15 C14 1.7(3) . . . . ?
C13 C14 C15 C16 -2.2(3) . . . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_Complex3_100K
_database_code_depnum_ccdc_archive 'CCDC 2098404'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_Complex3_100K       
;
PROBLEM: Hirshfeld Test Diff for    C24      --C25      .       14.9 s.u.
RESPONSE: Modeling the C24 and C35 atoms disorder increases the shift values and anisotropic displacement parameter becomes non-positive. This does not indicate any incorrect atom assignment.
;
# Added during the CSD deposition process: Thursday 14 April 2022 05:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Cl Mn N10 O6'
_chemical_formula_weight         825.20

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9902(4)
_cell_length_b                   23.8380(13)
_cell_length_c                   20.9130(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.7740(10)
_cell_angle_gamma                90
_cell_volume                     3946.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.28

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52880
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         30.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11947
_reflns_number_gt                9403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'CrystalMaker 10.6'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+4.8204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11947
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.93435(3) 0.76252(2) 0.50304(2) 0.01699(7) Uani 1 1 d . . . . .
O2 O 0.89052(16) 0.83927(6) 0.51054(7) 0.0199(3) Uani 1 1 d . . . . .
O1 O 0.96706(17) 0.68553(6) 0.49272(7) 0.0225(3) Uani 1 1 d . . . . .
O3 O 1.36380(19) 0.67831(8) 0.64859(8) 0.0371(4) Uani 1 1 d . . . . .
N1 N 1.1699(2) 0.77662(7) 0.45987(8) 0.0210(3) Uani 1 1 d . . . . .
N8 N 0.1537(2) 0.91311(7) 0.40620(9) 0.0237(3) Uani 1 1 d . . . . .
N3 N 0.7649(2) 0.74221(7) 0.56717(8) 0.0219(3) Uani 1 1 d . . . . .
N2 N 1.1214(2) 0.77312(7) 0.59281(8) 0.0207(3) Uani 1 1 d . . . . .
N7 N 0.2642(2) 0.93968(7) 0.44244(9) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.8138(2) 0.76969(7) 0.40626(8) 0.0207(3) Uani 1 1 d . . . . .
N10 N 0.0458(6) 0.88544(16) 0.7946(2) 0.0903(12) Uani 1 1 d . . . . .
N9 N 0.5816(5) 0.88364(14) 0.7033(2) 0.0758(9) Uani 1 1 d . . . . .
Cl Cl 1.40991(7) 0.67944(3) 0.71714(3) 0.03794(15) Uani 1 1 d . . . . .
C19 C -0.3025(3) 0.99853(10) 0.35021(12) 0.0330(5) Uani 1 1 d . . . . .
H19 H -0.403741 1.017010 0.336881 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6773(2) 0.69708(9) 0.56089(11) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.8356(3) 0.65078(9) 0.48057(10) 0.0259(4) Uani 1 1 d . . . . .
C17 C -0.1202(3) 0.91951(9) 0.34450(11) 0.0278(4) Uani 1 1 d . . . . .
H17 H -0.099307 0.884667 0.327200 0.033 Uiso 1 1 calc R U . . .
C18 C -0.2727(3) 0.94681(10) 0.32505(12) 0.0310(5) Uani 1 1 d . . . . .
H18 H -0.354150 0.930070 0.295107 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8761(3) 0.73771(9) 0.35413(10) 0.0243(4) Uani 1 1 d . . . . .
H5A H 0.801644 0.743829 0.314119 0.029 Uiso 1 1 calc R U . . .
H5B H 0.874771 0.697985 0.364110 0.029 Uiso 1 1 calc R U . . .
C3 C 1.1901(2) 0.74248(9) 0.40242(10) 0.0252(4) Uani 1 1 d . . . . .
H3A H 1.184176 0.703049 0.413369 0.030 Uiso 1 1 calc R U . . .
H3B H 1.300741 0.749523 0.389924 0.030 Uiso 1 1 calc R U . . .
C1 C 1.2744(2) 0.79781(9) 0.57206(10) 0.0244(4) Uani 1 1 d . . . . .
H1A H 1.369131 0.793752 0.605996 0.029 Uiso 1 1 calc R U . . .
H1B H 1.256858 0.837483 0.563244 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5244(2) 0.92812(8) 0.51255(10) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.488580 0.956635 0.537850 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7505(3) 0.77744(10) 0.62411(10) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.659739 0.763315 0.646073 0.032 Uiso 1 1 calc R U . . .
H8B H 0.722139 0.815477 0.610132 0.032 Uiso 1 1 calc R U . . .
C6 C 1.0633(3) 0.80549(9) 0.64584(10) 0.0260(4) Uani 1 1 d . . . . .
H6A H 1.031496 0.842925 0.630560 0.031 Uiso 1 1 calc R U . . .
H6B H 1.155586 0.809036 0.680845 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6795(2) 0.90337(8) 0.53040(10) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.746310 0.914859 0.568009 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9142(3) 0.77809(10) 0.67106(10) 0.0270(4) Uani 1 1 d . . . . .
H7A H 0.893599 0.797551 0.709971 0.032 Uiso 1 1 calc R U . . .
H7B H 0.944320 0.739702 0.682943 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7377(2) 0.86094(8) 0.49234(9) 0.0187(3) Uani 1 1 d . . . . .
C4 C 1.0554(3) 0.75533(9) 0.34545(10) 0.0253(4) Uani 1 1 d . . . . .
H4A H 1.086177 0.736661 0.307513 0.030 Uiso 1 1 calc R U . . .
H4B H 1.055752 0.795383 0.337295 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6932(2) 0.80457(9) 0.39072(10) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.4204(2) 0.91092(8) 0.45693(10) 0.0211(4) Uani 1 1 d . . . . .
C2 C 1.3113(2) 0.76797(9) 0.51199(10) 0.0242(4) Uani 1 1 d . . . . .
H2A H 1.414833 0.782474 0.498856 0.029 Uiso 1 1 calc R U . . .
H2B H 1.326336 0.728185 0.520693 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4773(2) 0.87005(8) 0.41764(10) 0.0208(4) Uani 1 1 d . . . . .
H11 H 0.410731 0.859778 0.379473 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0005(2) 0.94422(8) 0.38959(10) 0.0226(4) Uani 1 1 d . . . . .
O5 O 1.5851(3) 0.69032(13) 0.73108(10) 0.0697(8) Uani 1 1 d . . . . .
C10 C 0.6338(2) 0.84435(8) 0.43515(9) 0.0198(4) Uani 1 1 d . . . . .
C35 C 0.4618(6) 0.8420(2) 0.8006(2) 0.0897(15) Uani 1 1 d . . . . .
H35A H 0.428140 0.803993 0.790569 0.135 Uiso 1 1 calc R U . . .
H35B H 0.365698 0.863205 0.809815 0.135 Uiso 1 1 calc R U . . .
H35C H 0.547062 0.842378 0.837680 0.135 Uiso 1 1 calc R U . . .
C37 C -0.0938(6) 0.97672(17) 0.74912(19) 0.0826(14) Uani 1 1 d . . . . .
H37A H -0.208278 0.969102 0.730754 0.124 Uiso 1 1 calc R U . . .
H37B H -0.033106 0.991992 0.716545 0.124 Uiso 1 1 calc R U . . .
H37C H -0.093247 1.003239 0.783697 0.124 Uiso 1 1 calc R U . . .
C36 C 0.5280(4) 0.86644(17) 0.74674(18) 0.0584(8) Uani 1 1 d . . . . .
C38 C -0.0157(6) 0.92641(16) 0.77322(18) 0.0638(10) Uani 1 1 d . . . . .
C31 C 0.1423(4) 0.39512(12) 0.33112(14) 0.0467(7) Uani 1 1 d . . . . .
H31 H 0.149761 0.366706 0.301167 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0007(4) 0.40004(11) 0.36028(14) 0.0446(7) Uani 1 1 d . . . . .
H32 H -0.089518 0.375019 0.349886 0.054 Uiso 1 1 calc R U . . .
C33 C -0.0137(3) 0.44199(11) 0.40509(14) 0.0427(6) Uani 1 1 d . . . . .
H33 H -0.110752 0.445097 0.424872 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2751(4) 0.43191(12) 0.34580(14) 0.0453(6) Uani 1 1 d . . . . .
H30 H 0.371594 0.428435 0.325753 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6890(3) 0.65592(9) 0.51134(11) 0.0285(4) Uani 1 1 d . . . . .
C21 C -0.0301(3) 0.99628(9) 0.41565(11) 0.0271(4) Uani 1 1 d . . . . .
H21 H 0.050172 1.012779 0.446244 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8422(3) 0.60635(9) 0.43729(12) 0.0338(5) Uani 1 1 d . . . . .
H23 H 0.938712 0.600888 0.417670 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5551(3) 0.61777(10) 0.49780(13) 0.0353(5) Uani 1 1 d . . . . .
H26 H 0.461462 0.620842 0.519587 0.042 Uiso 1 1 calc R U . . .
C20 C -0.1817(3) 1.02330(10) 0.39554(13) 0.0333(5) Uani 1 1 d . . . . .
H20 H -0.202668 1.058265 0.412508 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2639(3) 0.47377(11) 0.39025(14) 0.0411(6) Uani 1 1 d . . . . .
C25 C 0.5600(3) 0.57657(10) 0.45355(13) 0.0385(6) Uani 1 1 d . . . . .
C34 C 0.1188(3) 0.47943(10) 0.42038(13) 0.0399(6) Uani 1 1 d . . . . .
H34 H 0.111237 0.507894 0.450263 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7044(4) 0.57011(10) 0.42337(13) 0.0436(7) Uani 1 1 d . . . . .
H24 H 0.709026 0.541342 0.393623 0.052 Uiso 1 1 calc R U . . .
N5A N 0.4103(5) 0.54276(15) 0.44348(19) 0.0256(7) Uani 0.773(9) 1 d . . P A 1
N6A N 0.4132(5) 0.50685(12) 0.39903(14) 0.0260(7) Uani 0.773(9) 1 d . . P A 1
O4A O 1.3908(5) 0.62251(18) 0.7412(2) 0.0575(11) Uani 0.773(9) 1 d . . P A 1
O6A O 1.2936(6) 0.71382(19) 0.74199(19) 0.0708(14) Uani 0.773(9) 1 d . . P A 1
N5B N 0.4922(18) 0.5228(5) 0.4112(5) 0.033(3) Uani 0.227(9) 1 d . . P A 2
N6B N 0.3606(19) 0.5285(6) 0.4309(6) 0.030(3) Uani 0.227(9) 1 d . . P A 2
O4B O 1.3342(19) 0.6498(10) 0.7569(6) 0.072(6) Uani 0.227(9) 1 d . . P A 2
O6B O 1.3863(18) 0.7435(6) 0.7432(5) 0.059(4) Uani 0.227(9) 1 d . . P A 2
H1 H 1.171(3) 0.8121(11) 0.4469(12) 0.023(6) Uiso 1 1 d . . . . .
H2 H 1.150(3) 0.7395(11) 0.6062(13) 0.027(7) Uiso 1 1 d . . . . .
H9 H 0.645(3) 0.8071(10) 0.3488(12) 0.022(6) Uiso 1 1 d . . . . .
H28 H 0.599(3) 0.6886(11) 0.5898(13) 0.027(6) Uiso 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
Mn1 O1 1.8702(14) . ?
Mn1 O2 1.8734(14) . ?
Mn1 N3 2.0872(17) . ?
Mn1 N4 2.1274(17) . ?
Mn1 N1 2.2201(17) . ?
Mn1 N2 2.2499(17) . ?
O2 C15 1.333(2) . ?
O1 C22 1.335(2) . ?
O3 Cl 1.4315(18) . ?
N1 C2 1.475(2) . ?
N1 C3 1.478(3) . ?
N8 N7 1.255(2) . ?
N8 C16 1.433(2) . ?
N3 C28 1.280(3) . ?
N3 C8 1.474(3) . ?
N2 C1 1.474(3) . ?
N2 C6 1.476(3) . ?
N7 C12 1.420(2) . ?
N4 C9 1.281(2) . ?
N4 C5 1.471(3) . ?
N10 C38 1.156(5) . ?
N9 C36 1.131(5) . ?
Cl O4B 1.301(11) . ?
Cl O6A 1.392(3) . ?
Cl O5 1.415(2) . ?
Cl O4A 1.462(4) . ?
Cl O6B 1.641(11) . ?
C19 C18 1.374(3) . ?
C19 C20 1.390(3) . ?
C28 C27 1.439(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.416(3) . ?
C17 C16 1.386(3) . ?
C17 C18 1.393(3) . ?
C5 C4 1.527(3) . ?
C3 C4 1.525(3) . ?
C1 C2 1.507(3) . ?
C13 C14 1.378(3) . ?
C13 C12 1.397(3) . ?
C8 C7 1.526(3) . ?
C6 C7 1.514(3) . ?
C14 C15 1.404(3) . ?
C15 C10 1.417(3) . ?
C9 C10 1.452(3) . ?
C12 C11 1.390(3) . ?
C11 C10 1.396(3) . ?
C16 C21 1.390(3) . ?
C35 C36 1.433(6) . ?
C37 C38 1.413(6) . ?
C31 C32 1.371(5) . ?
C31 C30 1.379(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.389(3) . ?
C30 C29 1.375(4) . ?
C27 C26 1.404(3) . ?
C21 C20 1.386(3) . ?
C23 C24 1.399(4) . ?
C26 C25 1.354(4) . ?
C29 C34 1.399(4) . ?
C29 N6A 1.421(4) . ?
C29 N6B 1.686(16) . ?
C25 C24 1.397(4) . ?
C25 N5A 1.434(4) . ?
C25 N5B 1.611(15) . ?
C25 N6B 1.968(17) . ?
N5A N6A 1.266(5) . ?
N5B N6B 1.19(2) . ?

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
O1 Mn1 O2 176.94(6) . . ?
O1 Mn1 N3 87.68(7) . . ?
O2 Mn1 N3 91.60(7) . . ?
O1 Mn1 N4 91.22(6) . . ?
O2 Mn1 N4 86.30(6) . . ?
N3 Mn1 N4 112.36(6) . . ?
O1 Mn1 N1 87.84(6) . . ?
O2 Mn1 N1 93.70(6) . . ?
N3 Mn1 N1 162.84(6) . . ?
N4 Mn1 N1 84.28(6) . . ?
O1 Mn1 N2 96.84(6) . . ?
O2 Mn1 N2 86.04(6) . . ?
N3 Mn1 N2 84.56(6) . . ?
N4 Mn1 N2 161.60(6) . . ?
N1 Mn1 N2 79.55(6) . . ?
C15 O2 Mn1 121.93(12) . . ?
C22 O1 Mn1 120.82(13) . . ?
C2 N1 C3 111.51(16) . . ?
C2 N1 Mn1 106.57(12) . . ?
C3 N1 Mn1 116.05(12) . . ?
N7 N8 C16 113.16(17) . . ?
C28 N3 C8 117.40(18) . . ?
C28 N3 Mn1 121.46(16) . . ?
C8 N3 Mn1 121.00(13) . . ?
C1 N2 C6 111.70(16) . . ?
C1 N2 Mn1 106.43(12) . . ?
C6 N2 Mn1 116.41(12) . . ?
N8 N7 C12 114.30(17) . . ?
C9 N4 C5 117.82(17) . . ?
C9 N4 Mn1 121.45(14) . . ?
C5 N4 Mn1 120.56(12) . . ?
O4B Cl O5 120.1(6) . . ?
O6A Cl O5 120.5(3) . . ?
O4B Cl O3 123.4(6) . . ?
O6A Cl O3 106.9(2) . . ?
O5 Cl O3 108.86(11) . . ?
O6A Cl O4A 108.2(2) . . ?
O5 Cl O4A 104.21(19) . . ?
O3 Cl O4A 107.6(2) . . ?
O4B Cl O6B 102.1(10) . . ?
O5 Cl O6B 85.2(5) . . ?
O3 Cl O6B 109.0(4) . . ?
C18 C19 C20 120.1(2) . . ?
N3 C28 C27 124.0(2) . . ?
O1 C22 C23 119.7(2) . . ?
O1 C22 C27 122.5(2) . . ?
C23 C22 C27 117.8(2) . . ?
C16 C17 C18 120.1(2) . . ?
C19 C18 C17 119.9(2) . . ?
N4 C5 C4 111.25(17) . . ?
N1 C3 C4 112.41(16) . . ?
N2 C1 C2 108.70(16) . . ?
C14 C13 C12 120.81(19) . . ?
N3 C8 C7 111.83(17) . . ?
N2 C6 C7 112.21(17) . . ?
C13 C14 C15 120.62(18) . . ?
C6 C7 C8 115.24(18) . . ?
O2 C15 C14 118.54(17) . . ?
O2 C15 C10 122.84(17) . . ?
C14 C15 C10 118.59(17) . . ?
C3 C4 C5 115.23(18) . . ?
N4 C9 C10 124.16(18) . . ?
C11 C12 C13 119.52(17) . . ?
C11 C12 N7 124.07(18) . . ?
C13 C12 N7 116.29(18) . . ?
N1 C2 C1 109.46(16) . . ?
C12 C11 C10 120.35(18) . . ?
C17 C16 C21 120.18(19) . . ?
C17 C16 N8 115.97(18) . . ?
C21 C16 N8 123.85(18) . . ?
C11 C10 C15 120.04(18) . . ?
C11 C10 C9 118.53(17) . . ?
C15 C10 C9 121.18(17) . . ?
N9 C36 C35 177.2(5) . . ?
N10 C38 C37 177.9(4) . . ?
C32 C31 C30 120.6(3) . . ?
C31 C32 C33 120.4(2) . . ?
C32 C33 C34 119.7(3) . . ?
C29 C30 C31 119.6(3) . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 C28 117.7(2) . . ?
C22 C27 C28 121.62(18) . . ?
C20 C21 C16 119.3(2) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C26 C27 121.1(3) . . ?
C21 C20 C19 120.5(2) . . ?
C30 C29 C34 120.5(2) . . ?
C30 C29 N6A 111.1(3) . . ?
C34 C29 N6A 128.4(3) . . ?
C30 C29 N6B 146.6(5) . . ?
C34 C29 N6B 92.8(5) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 N5A 114.0(3) . . ?
C24 C25 N5A 126.5(3) . . ?
C26 C25 N5B 156.2(5) . . ?
C24 C25 N5B 84.3(5) . . ?
C26 C25 N6B 119.3(4) . . ?
C24 C25 N6B 121.2(4) . . ?
N5B C25 N6B 37.1(6) . . ?
C33 C34 C29 119.1(3) . . ?
C25 C24 C23 120.9(2) . . ?
N6A N5A C25 113.0(3) . . ?
N5A N6A C29 111.8(3) . . ?
N6B N5B C25 88.0(11) . . ?
N5B N6B C29 95.9(13) . . ?
N5B N6B C25 54.9(12) . . ?
C29 N6B C25 150.8(8) . . ?

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
N3 Mn1 O2 C15 -62.63(15) . . . . ?
N4 Mn1 O2 C15 49.68(15) . . . . ?
N1 Mn1 O2 C15 133.70(15) . . . . ?
N2 Mn1 O2 C15 -147.06(15) . . . . ?
N3 Mn1 O1 C22 49.00(16) . . . . ?
N4 Mn1 O1 C22 -63.34(16) . . . . ?
N1 Mn1 O1 C22 -147.57(16) . . . . ?
N2 Mn1 O1 C22 133.23(15) . . . . ?
C16 N8 N7 C12 -176.90(17) . . . . ?
C8 N3 C28 C27 -174.19(18) . . . . ?
Mn1 N3 C28 C27 1.6(3) . . . . ?
Mn1 O1 C22 C23 141.26(17) . . . . ?
Mn1 O1 C22 C27 -40.6(3) . . . . ?
C20 C19 C18 C17 -0.8(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C9 N4 C5 C4 111.9(2) . . . . ?
Mn1 N4 C5 C4 -63.3(2) . . . . ?
C2 N1 C3 C4 -173.93(17) . . . . ?
Mn1 N1 C3 C4 63.8(2) . . . . ?
C6 N2 C1 C2 -171.80(16) . . . . ?
Mn1 N2 C1 C2 -43.74(17) . . . . ?
C28 N3 C8 C7 112.3(2) . . . . ?
Mn1 N3 C8 C7 -63.6(2) . . . . ?
C1 N2 C6 C7 -175.60(16) . . . . ?
Mn1 N2 C6 C7 61.9(2) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
N2 C6 C7 C8 -67.5(2) . . . . ?
N3 C8 C7 C6 65.7(2) . . . . ?
Mn1 O2 C15 C14 140.82(15) . . . . ?
Mn1 O2 C15 C10 -41.3(2) . . . . ?
C13 C14 C15 O2 178.17(18) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
N1 C3 C4 C5 -67.9(2) . . . . ?
N4 C5 C4 C3 65.1(2) . . . . ?
C5 N4 C9 C10 -171.36(18) . . . . ?
Mn1 N4 C9 C10 3.9(3) . . . . ?
C14 C13 C12 C11 -2.9(3) . . . . ?
C14 C13 C12 N7 -179.18(19) . . . . ?
N8 N7 C12 C11 25.4(3) . . . . ?
N8 N7 C12 C13 -158.46(19) . . . . ?
C3 N1 C2 C1 -172.95(17) . . . . ?
Mn1 N1 C2 C1 -45.38(18) . . . . ?
N2 C1 C2 N1 62.2(2) . . . . ?
C13 C12 C11 C10 3.1(3) . . . . ?
N7 C12 C11 C10 179.15(18) . . . . ?
C18 C17 C16 C21 0.1(3) . . . . ?
C18 C17 C16 N8 -179.6(2) . . . . ?
N7 N8 C16 C17 173.69(19) . . . . ?
N7 N8 C16 C21 -6.0(3) . . . . ?
C12 C11 C10 C15 -1.7(3) . . . . ?
C12 C11 C10 C9 -176.03(18) . . . . ?
O2 C15 C10 C11 -177.80(18) . . . . ?
C14 C15 C10 C11 0.0(3) . . . . ?
O2 C15 C10 C9 -3.7(3) . . . . ?
C14 C15 C10 C9 174.18(18) . . . . ?
N4 C9 C10 C11 -164.23(19) . . . . ?
N4 C9 C10 C15 21.6(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C31 C30 C29 0.2(4) . . . . ?
O1 C22 C27 C26 -178.92(19) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
O1 C22 C27 C28 -4.0(3) . . . . ?
C23 C22 C27 C28 174.2(2) . . . . ?
N3 C28 C27 C26 -161.5(2) . . . . ?
N3 C28 C27 C22 23.4(3) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
N8 C16 C21 C20 179.0(2) . . . . ?
O1 C22 C23 C24 -179.0(2) . . . . ?
C27 C22 C23 C24 2.7(3) . . . . ?
C22 C27 C26 C25 -2.4(3) . . . . ?
C28 C27 C26 C25 -177.5(2) . . . . ?
C16 C21 C20 C19 0.5(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C31 C30 C29 C34 -0.3(4) . . . . ?
C31 C30 C29 N6A 179.6(2) . . . . ?
C31 C30 C29 N6B 178.6(8) . . . . ?
C27 C26 C25 C24 3.4(4) . . . . ?
C27 C26 C25 N5A -177.4(2) . . . . ?
C27 C26 C25 N5B 179.1(9) . . . . ?
C27 C26 C25 N6B -174.6(4) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 0.4(4) . . . . ?
N6A C29 C34 C33 -179.5(2) . . . . ?
N6B C29 C34 C33 -179.0(5) . . . . ?
C26 C25 C24 C23 -1.4(4) . . . . ?
N5A C25 C24 C23 179.6(3) . . . . ?
N5B C25 C24 C23 -179.6(4) . . . . ?
N6B C25 C24 C23 176.6(4) . . . . ?
C22 C23 C24 C25 -1.8(4) . . . . ?
C26 C25 N5A N6A 175.8(3) . . . . ?
C24 C25 N5A N6A -5.2(5) . . . . ?
C25 N5A N6A C29 179.7(2) . . . . ?
C30 C29 N6A N5A -174.8(3) . . . . ?
C34 C29 N6A N5A 5.0(4) . . . . ?
C26 C25 N5B N6B 9.1(14) . . . . ?
C24 C25 N5B N6B -174.7(8) . . . . ?
C25 N5B N6B C29 179.7(6) . . . . ?
C30 C29 N6B N5B -4.7(14) . . . . ?
C34 C29 N6B N5B 174.3(8) . . . . ?
C30 C29 N6B C25 -4(2) . . . . ?
C34 C29 N6B C25 174.9(14) . . . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_Complex1_240K
_database_code_depnum_ccdc_archive 'CCDC 2098344'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 Cl Mn N8 O2'
_chemical_formula_weight         679.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.6419(2)
_cell_length_b                   8.2294(2)
_cell_length_c                   25.7208(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2630(10)
_cell_angle_gamma                90
_cell_volume                     1617.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    7991
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.16

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28476
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3313
_reflns_number_gt                2912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'CrystalMaker 10.6'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+1.6301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3313
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.250000 0.63066(6) 0.250000 0.02457(15) Uani 1 2 d S T P . .
Cl1 Cl 0.750000 0.98500(12) 0.250000 0.0384(2) Uani 1 2 d S T P . .
O1 O 0.3721(2) 0.6398(2) 0.31457(6) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.4239(3) 0.4678(2) 0.22687(8) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.6560(3) 0.1135(3) 0.42123(9) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.3980(3) 0.8120(3) 0.22029(9) 0.0318(5) Uani 1 1 d . . . . .
C5 C 0.5053(3) 0.3696(3) 0.25793(10) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.4978(3) 0.3736(3) 0.31393(9) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.4416(3) 0.5152(3) 0.33963(9) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.4657(4) 0.5244(3) 0.39406(10) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.434259 0.618866 0.411366 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5344(4) 0.3972(3) 0.42184(10) 0.0392(6) Uani 1 1 d . . . . .
H9 H 0.547533 0.405389 0.457777 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5854(3) 0.2541(3) 0.39660(10) 0.0357(6) Uani 1 1 d . . . . .
N4 N 0.6736(3) 0.1236(3) 0.46963(9) 0.0417(6) Uani 1 1 d . . . . .
C12 C 0.7456(3) -0.0209(3) 0.49275(10) 0.0371(6) Uani 1 1 d . . . . .
C13 C 0.7678(5) -0.1649(4) 0.46671(12) 0.0550(9) Uani 1 1 d . . . . .
H13 H 0.733353 -0.173634 0.431918 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8410(5) -0.2960(4) 0.49210(13) 0.0634(10) Uani 1 1 d . . . . .
H14 H 0.854649 -0.393925 0.474600 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8942(4) -0.2827(4) 0.54336(12) 0.0548(9) Uani 1 1 d . . . . .
H15 H 0.948933 -0.369950 0.559993 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8669(5) -0.1423(4) 0.56970(12) 0.0606(9) Uani 1 1 d . . . . .
H16 H 0.898114 -0.134965 0.604774 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7927(5) -0.0104(4) 0.54440(12) 0.0544(8) Uani 1 1 d . . . . .
H17 H 0.774643 0.085896 0.562444 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5688(3) 0.2451(3) 0.34319(10) 0.0345(6) Uani 1 1 d . . . . .
H11 H 0.605605 0.151697 0.326233 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4839(3) 0.4765(3) 0.17307(10) 0.0337(6) Uani 1 1 d . . . . .
H4A H 0.384184 0.469370 0.149181 0.040 Uiso 1 1 calc R U . . .
H4B H 0.561186 0.385835 0.166249 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5805(4) 0.6358(4) 0.16447(11) 0.0407(6) Uani 1 1 d . . . . .
H3A H 0.674821 0.644071 0.190208 0.049 Uiso 1 1 calc R U . . .
H3B H 0.633126 0.632246 0.130511 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4690(4) 0.7879(3) 0.16755(10) 0.0397(7) Uani 1 1 d . . . . .
H2A H 0.539055 0.881578 0.158450 0.048 Uiso 1 1 calc R U . . .
H2B H 0.372679 0.780057 0.142474 0.048 Uiso 1 1 calc R U . . .
C1 C 0.2934(4) 0.9626(3) 0.22387(11) 0.0378(6) Uani 1 1 d . . . . .
H1A H 0.205505 0.966024 0.196096 0.045 Uiso 1 1 calc R U . . .
H1B H 0.368397 1.057022 0.220764 0.045 Uiso 1 1 calc R U . . .
H5 H 0.584(3) 0.296(3) 0.2442(10) 0.032(7) Uiso 1 1 d . . . . .
H1 H 0.480(3) 0.824(3) 0.2394(10) 0.027(7) Uiso 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
Mn1 O1 1.8884(16) 2 ?
Mn1 O1 1.8884(16) . ?
Mn1 N2 1.988(2) 2 ?
Mn1 N2 1.988(2) . ?
Mn1 N1 2.032(2) 2 ?
Mn1 N1 2.032(2) . ?
O1 C7 1.317(3) . ?
N2 C5 1.287(3) . ?
N2 C4 1.469(3) . ?
N3 N4 1.252(3) . ?
N3 C10 1.420(3) . ?
N1 C1 1.479(3) . ?
N1 C2 1.485(3) . ?
N1 H1 0.80(3) . ?
C5 C6 1.443(3) . ?
C5 H5 0.93(3) . ?
C6 C11 1.401(3) . ?
C6 C7 1.411(4) . ?
C7 C8 1.410(3) . ?
C8 C9 1.366(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
N4 C12 1.434(3) . ?
C12 C17 1.371(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C4 C3 1.523(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 C2 1.518(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 C1 1.512(6) 2 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
O1 Mn1 O1 175.42(11) 2 . ?
O1 Mn1 N2 88.26(8) 2 2 ?
O1 Mn1 N2 94.83(8) . 2 ?
O1 Mn1 N2 94.84(8) 2 . ?
O1 Mn1 N2 88.26(8) . . ?
N2 Mn1 N2 95.22(12) 2 . ?
O1 Mn1 N1 91.90(9) 2 2 ?
O1 Mn1 N1 84.73(8) . 2 ?
N2 Mn1 N1 90.08(8) 2 2 ?
N2 Mn1 N1 171.55(9) . 2 ?
O1 Mn1 N1 84.73(8) 2 . ?
O1 Mn1 N1 91.90(9) . . ?
N2 Mn1 N1 171.55(9) 2 . ?
N2 Mn1 N1 90.08(8) . . ?
N1 Mn1 N1 85.46(13) 2 . ?
C7 O1 Mn1 125.83(15) . . ?
C5 N2 C4 117.3(2) . . ?
C5 N2 Mn1 123.69(18) . . ?
C4 N2 Mn1 118.27(16) . . ?
N4 N3 C10 114.9(2) . . ?
C1 N1 C2 112.2(2) . . ?
C1 N1 Mn1 106.62(16) . . ?
C2 N1 Mn1 117.58(17) . . ?
C1 N1 H1 106(2) . . ?
C2 N1 H1 106.3(19) . . ?
Mn1 N1 H1 107.4(19) . . ?
N2 C5 C6 125.1(2) . . ?
N2 C5 H5 118.7(16) . . ?
C6 C5 H5 115.9(16) . . ?
C11 C6 C7 119.4(2) . . ?
C11 C6 C5 119.7(2) . . ?
C7 C6 C5 120.4(2) . . ?
O1 C7 C8 119.1(2) . . ?
O1 C7 C6 122.5(2) . . ?
C8 C7 C6 118.3(2) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 N3 115.2(2) . . ?
C9 C10 N3 125.7(2) . . ?
N3 N4 C12 112.9(2) . . ?
C17 C12 C13 119.6(3) . . ?
C17 C12 N4 116.1(3) . . ?
C13 C12 N4 124.3(2) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.2(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C10 C11 C6 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
N2 C4 C3 109.9(2) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C2 C3 C4 115.3(2) . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N1 C2 C3 112.0(2) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C1 C1 107.68(18) . 2 ?
N1 C1 H1A 110.2 . . ?
C1 C1 H1A 110.2 2 . ?
N1 C1 H1B 110.2 . . ?
C1 C1 H1B 110.2 2 . ?
H1A C1 H1B 108.5 . . ?

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
N2 Mn1 O1 C7 55.6(2) 2 . . . ?
N2 Mn1 O1 C7 -39.44(19) . . . . ?
N1 Mn1 O1 C7 145.3(2) 2 . . . ?
N1 Mn1 O1 C7 -129.5(2) . . . . ?
C4 N2 C5 C6 163.1(2) . . . . ?
Mn1 N2 C5 C6 -7.0(4) . . . . ?
N2 C5 C6 C11 169.7(2) . . . . ?
N2 C5 C6 C7 -19.0(4) . . . . ?
Mn1 O1 C7 C8 -154.97(19) . . . . ?
Mn1 O1 C7 C6 26.9(3) . . . . ?
C11 C6 C7 O1 -179.3(2) . . . . ?
C5 C6 C7 O1 9.4(4) . . . . ?
C11 C6 C7 C8 2.5(4) . . . . ?
C5 C6 C7 C8 -168.8(2) . . . . ?
O1 C7 C8 C9 178.8(2) . . . . ?
C6 C7 C8 C9 -2.9(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 N3 -179.1(3) . . . . ?
N4 N3 C10 C11 178.8(2) . . . . ?
N4 N3 C10 C9 -0.7(4) . . . . ?
C10 N3 N4 C12 -179.9(2) . . . . ?
N3 N4 C12 C17 170.7(3) . . . . ?
N3 N4 C12 C13 -9.8(4) . . . . ?
C17 C12 C13 C14 -1.6(5) . . . . ?
N4 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 3.1(6) . . . . ?
C14 C15 C16 C17 -2.9(6) . . . . ?
C13 C12 C17 C16 1.9(5) . . . . ?
N4 C12 C17 C16 -178.5(3) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C9 C10 C11 C6 -1.8(4) . . . . ?
N3 C10 C11 C6 178.7(2) . . . . ?
C7 C6 C11 C10 -0.1(4) . . . . ?
C5 C6 C11 C10 171.2(2) . . . . ?
C5 N2 C4 C3 -107.1(3) . . . . ?
Mn1 N2 C4 C3 63.5(2) . . . . ?
N2 C4 C3 C2 -66.3(3) . . . . ?
C1 N1 C2 C3 178.4(2) . . . . ?
Mn1 N1 C2 C3 -57.5(3) . . . . ?
C4 C3 C2 N1 64.1(3) . . . . ?
C2 N1 C1 C1 171.9(2) . . . 2 ?
Mn1 N1 C1 C1 41.9(3) . . . 2 ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_Complex4_100K
_database_code_depnum_ccdc_archive 'CCDC 2098406'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex4_100K       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note
RESPONSE: This is likely due to beam-stopper. By using Mo radiation and the geometry  of our goniometer, this happens quite often.
;
# Added during the CSD deposition process: Wednesday 30 March 2022 10:52 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 F6 Mn N8 O2 P'
_chemical_formula_weight         788.62

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   19.096(2)
_cell_length_b                   10.6565(14)
_cell_length_c                   17.243(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3508.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4072
_cell_measurement_theta_min      4.98
_cell_measurement_theta_max      30.49

_exptl_crystal_description       irregular
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33160
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.881
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5341
_reflns_number_gt                3706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'CrystalMaker 10.6'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.0805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5341
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.750000 0.750000 0.68258(2) 0.01299(9) Uani 1 2 d S T P . .
P1 P 0.750000 0.250000 0.93542(4) 0.01647(13) Uani 1 2 d S T P . .
O1 O 0.84772(6) 0.76329(11) 0.68056(7) 0.0158(2) Uani 1 1 d . . . . .
F1 F 0.72198(6) 0.39219(10) 0.93520(6) 0.0236(2) Uani 1 1 d . . . . .
F2 F 0.82863(6) 0.29979(11) 0.93553(7) 0.0270(3) Uani 1 1 d . . . . .
F4 F 0.750000 0.250000 1.02857(9) 0.0260(3) Uani 1 2 d S T P . .
F3 F 0.750000 0.250000 0.84244(9) 0.0221(3) Uani 1 2 d S T P . .
N3 N 1.00636(7) 0.86667(14) 0.41742(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.98227(8) 0.94797(14) 0.37208(9) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.74604(7) 0.91505(13) 0.61668(8) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.73703(8) 0.88118(14) 0.78347(9) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.88418(9) 0.79114(15) 0.61720(10) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.86088(9) 0.88047(15) 0.56199(10) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.90165(9) 0.90958(16) 0.49771(10) 0.0156(3) Uani 1 1 d . . . . .
H7 H 0.886716 0.971038 0.463169 0.019 Uiso 1 1 calc R U . . .
C8 C 0.96453(9) 0.84761(16) 0.48464(10) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.98854(9) 0.76105(17) 0.53940(11) 0.0189(3) Uani 1 1 d . . . . .
H9 H 1.031280 0.721111 0.531734 0.023 Uiso 1 1 calc R U . . .
C10 C 0.94951(9) 0.73410(16) 0.60481(11) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.966749 0.677423 0.641111 0.022 Uiso 1 1 calc R U . . .
C12 C 1.02149(9) 0.96457(16) 0.30245(10) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.99891(9) 1.06121(17) 0.25463(11) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.961955 1.112147 0.270208 0.024 Uiso 1 1 calc R U . . .
C14 C 1.03113(10) 1.08222(18) 0.18377(11) 0.0234(4) Uani 1 1 d . . . . .
H14 H 1.016246 1.147539 0.152036 0.028 Uiso 1 1 calc R U . . .
C15 C 1.08570(10) 1.00514(18) 0.16059(12) 0.0239(4) Uani 1 1 d . . . . .
H15 H 1.107057 1.017842 0.112760 0.029 Uiso 1 1 calc R U . . .
C16 C 1.10852(10) 0.90909(18) 0.20862(11) 0.0235(4) Uani 1 1 d . . . . .
H16 H 1.145236 0.857810 0.192763 0.028 Uiso 1 1 calc R U . . .
C17 C 1.07719(9) 0.88877(17) 0.27995(11) 0.0207(4) Uani 1 1 d . . . . .
H17 H 1.093186 0.825229 0.312397 0.025 Uiso 1 1 calc R U . . .
C5 C 0.79625(9) 0.95019(16) 0.57270(10) 0.0163(3) Uani 1 1 d . . . . .
C4 C 0.68804(9) 1.00420(16) 0.62827(11) 0.0174(3) Uani 1 1 d . . . . .
H4A H 0.643651 0.960327 0.624703 0.021 Uiso 1 1 calc R U . . .
H4B H 0.689211 1.067949 0.588135 0.021 Uiso 1 1 calc R U . . .
C3 C 0.69472(10) 1.06588(16) 0.70781(11) 0.0199(4) Uani 1 1 d . . . . .
H3A H 0.741369 1.101073 0.712509 0.024 Uiso 1 1 calc R U . . .
H3B H 0.661619 1.134770 0.710737 0.024 Uiso 1 1 calc R U . . .
C2 C 0.68204(9) 0.97891(17) 0.77594(11) 0.0191(4) Uani 1 1 d . . . . .
H2A H 0.680463 1.028037 0.823266 0.023 Uiso 1 1 calc R U . . .
H2B H 0.636883 0.938475 0.769651 0.023 Uiso 1 1 calc R U . . .
C1 C 0.72551(10) 0.80587(18) 0.85362(11) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.7936(10) 1.027(2) 0.5462(12) 0.017(5) Uiso 1 1 d . . . . .
H1 H 0.7788(11) 0.916(2) 0.7879(13) 0.023(6) Uiso 1 1 d . . . . .
H1A H 0.6768(11) 0.7744(19) 0.8542(12) 0.020(5) Uiso 1 1 d . . . . .
H1B H 0.7331(11) 0.854(2) 0.9010(13) 0.020(5) Uiso 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
Mn1 O1 1.8716(12) 4_665 ?
Mn1 O1 1.8717(12) . ?
Mn1 N2 2.0953(14) 4_665 ?
Mn1 N2 2.0953(14) . ?
Mn1 N1 2.2454(16) 4_665 ?
Mn1 N1 2.2454(16) . ?
P1 F2 1.5924(11) 4_655 ?
P1 F2 1.5925(11) . ?
P1 F3 1.6031(17) . ?
P1 F4 1.6061(17) . ?
P1 F1 1.6069(10) . ?
P1 F1 1.6069(10) 4_655 ?
O1 C11 1.329(2) . ?
N3 N4 1.254(2) . ?
N3 C8 1.422(2) . ?
N4 C12 1.426(2) . ?
N2 C5 1.278(2) . ?
N2 C4 1.473(2) . ?
N1 C1 1.468(2) . ?
N1 C2 1.485(2) . ?
N1 H1 0.88(2) . ?
C11 C10 1.404(2) . ?
C11 C6 1.418(2) . ?
C6 C7 1.390(2) . ?
C6 C5 1.452(2) . ?
C7 C8 1.389(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.388(3) . ?
C12 C17 1.391(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C5 H5 0.94(2) . ?
C4 C3 1.526(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 C2 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 C1 1.514(4) 4_665 ?
C1 H1A 0.99(2) . ?
C1 H1B 0.97(2) . ?

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
O1 Mn1 O1 177.87(8) 4_665 . ?
O1 Mn1 N2 87.85(5) 4_665 4_665 ?
O1 Mn1 N2 91.00(5) . 4_665 ?
O1 Mn1 N2 91.00(5) 4_665 . ?
O1 Mn1 N2 87.85(5) . . ?
N2 Mn1 N2 114.33(8) 4_665 . ?
O1 Mn1 N1 94.43(5) 4_665 4_665 ?
O1 Mn1 N1 87.22(5) . 4_665 ?
N2 Mn1 N1 83.89(6) 4_665 4_665 ?
N2 Mn1 N1 161.21(6) . 4_665 ?
O1 Mn1 N1 87.22(5) 4_665 . ?
O1 Mn1 N1 94.43(5) . . ?
N2 Mn1 N1 161.21(6) 4_665 . ?
N2 Mn1 N1 83.89(6) . . ?
N1 Mn1 N1 78.44(8) 4_665 . ?
F2 P1 F2 179.86(10) 4_655 . ?
F2 P1 F3 90.07(5) 4_655 . ?
F2 P1 F3 90.07(5) . . ?
F2 P1 F4 89.93(5) 4_655 . ?
F2 P1 F4 89.93(5) . . ?
F3 P1 F4 180.0 . . ?
F2 P1 F1 90.01(6) 4_655 . ?
F2 P1 F1 89.99(6) . . ?
F3 P1 F1 89.87(5) . . ?
F4 P1 F1 90.13(5) . . ?
F2 P1 F1 89.99(6) 4_655 4_655 ?
F2 P1 F1 90.01(6) . 4_655 ?
F3 P1 F1 89.87(5) . 4_655 ?
F4 P1 F1 90.13(5) . 4_655 ?
F1 P1 F1 179.73(9) . 4_655 ?
C11 O1 Mn1 123.67(11) . . ?
N4 N3 C8 113.61(14) . . ?
N3 N4 C12 114.70(14) . . ?
C5 N2 C4 117.10(14) . . ?
C5 N2 Mn1 122.71(12) . . ?
C4 N2 Mn1 119.67(11) . . ?
C1 N1 C2 110.45(14) . . ?
C1 N1 Mn1 108.33(11) . . ?
C2 N1 Mn1 116.55(11) . . ?
C1 N1 H1 107.1(14) . . ?
C2 N1 H1 110.6(14) . . ?
Mn1 N1 H1 103.3(14) . . ?
O1 C11 C10 119.59(15) . . ?
O1 C11 C6 122.50(15) . . ?
C10 C11 C6 117.87(16) . . ?
C7 C6 C11 120.63(15) . . ?
C7 C6 C5 117.60(15) . . ?
C11 C6 C5 121.66(16) . . ?
C8 C7 C6 120.51(16) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.21(16) . . ?
C7 C8 N3 123.36(16) . . ?
C9 C8 N3 117.42(15) . . ?
C10 C9 C8 120.78(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.88(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C13 C12 C17 120.18(17) . . ?
C13 C12 N4 115.41(15) . . ?
C17 C12 N4 124.37(16) . . ?
C14 C13 C12 120.37(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.49(18) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.10(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.66(18) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.17(18) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
N2 C5 C6 124.25(16) . . ?
N2 C5 H5 120.2(12) . . ?
C6 C5 H5 115.5(12) . . ?
N2 C4 C3 109.69(14) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C2 C3 C4 114.82(15) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N1 C2 C3 112.56(14) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C1 C1 109.71(13) . 4_665 ?
N1 C1 H1A 109.5(12) . . ?
C1 C1 H1A 108.4(12) 4_665 . ?
N1 C1 H1B 112.5(13) . . ?
C1 C1 H1B 108.7(12) 4_665 . ?
H1A C1 H1B 108.0(17) . . ?

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
N2 Mn1 O1 C11 69.83(13) 4_665 . . . ?
N2 Mn1 O1 C11 -44.48(13) . . . . ?
N1 Mn1 O1 C11 153.66(13) 4_665 . . . ?
N1 Mn1 O1 C11 -128.17(13) . . . . ?
C8 N3 N4 C12 -177.15(14) . . . . ?
Mn1 O1 C11 C10 -143.55(13) . . . . ?
Mn1 O1 C11 C6 38.7(2) . . . . ?
O1 C11 C6 C7 178.03(15) . . . . ?
C10 C11 C6 C7 0.3(2) . . . . ?
O1 C11 C6 C5 1.9(3) . . . . ?
C10 C11 C6 C5 -175.85(16) . . . . ?
C11 C6 C7 C8 2.9(3) . . . . ?
C5 C6 C7 C8 179.13(16) . . . . ?
C6 C7 C8 C9 -3.9(3) . . . . ?
C6 C7 C8 N3 175.57(16) . . . . ?
N4 N3 C8 C7 2.2(2) . . . . ?
N4 N3 C8 C9 -178.27(16) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
N3 C8 C9 C10 -177.62(16) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
O1 C11 C10 C9 179.88(16) . . . . ?
C6 C11 C10 C9 -2.3(3) . . . . ?
N3 N4 C12 C13 -174.91(15) . . . . ?
N3 N4 C12 C17 7.5(2) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
N4 C12 C13 C14 -177.04(16) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C13 C12 C17 C16 -1.6(3) . . . . ?
N4 C12 C17 C16 175.93(17) . . . . ?
C4 N2 C5 C6 172.72(16) . . . . ?
Mn1 N2 C5 C6 1.0(2) . . . . ?
C7 C6 C5 N2 162.32(17) . . . . ?
C11 C6 C5 N2 -21.4(3) . . . . ?
C5 N2 C4 C3 -103.15(18) . . . . ?
Mn1 N2 C4 C3 68.82(16) . . . . ?
N2 C4 C3 C2 -68.69(19) . . . . ?
C1 N1 C2 C3 175.51(15) . . . . ?
Mn1 N1 C2 C3 -60.33(17) . . . . ?
C4 C3 C2 N1 67.1(2) . . . . ?
C2 N1 C1 C1 170.80(17) . . . 4_665 ?
Mn1 N1 C1 C1 42.0(2) . . . 4_665 ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_Complex2_100K
_database_code_depnum_ccdc_archive 'CCDC 2098402'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_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         'C34 H36 Mn N8 O2, B F4, C2 H3 N'
_chemical_formula_sum            'C36 H39 B F4 Mn N9 O2'
_chemical_formula_weight         771.51
_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'
B B 0.0013 0.0007 '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'

_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                   8.1393(4)
_cell_length_b                   23.3849(10)
_cell_length_c                   20.7547(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.029(3)
_cell_angle_gamma                90
_cell_volume                     3877.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         1.326
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8349
_reflns_number_total             11835
_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 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.025
_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)+(0.0804P)²+3.4888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_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. Others
 Sof(N5B)=Sof(N6B)=1-FVAR(1)
 Sof(N5A)=Sof(N6A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C13(H13),
 C14(H14), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.07548(4) 0.23010(2) 0.47702(2) 0.02005(9) Uani 1 1 d . . . . .
F1 F -0.3399(2) 0.27876(12) 0.69906(9) 0.0676(7) Uani 1 1 d . . . . .
F2 F -0.1944(3) 0.36178(9) 0.71275(9) 0.0570(5) Uani 1 1 d . . . . .
F3 F -0.2224(2) 0.31263(7) 0.61646(7) 0.0368(4) Uani 1 1 d . . . . .
F4 F -0.0588(2) 0.27833(8) 0.70877(10) 0.0494(5) Uani 1 1 d . . . . .
O1 O 0.13650(19) 0.15235(7) 0.47975(8) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.0214(2) 0.30768(7) 0.47300(8) 0.0250(3) Uani 1 1 d . . . . .
N4 N 0.3038(2) 0.25356(9) 0.53622(10) 0.0255(4) Uani 1 1 d . . . . .
N1 N -0.0122(2) 0.21599(8) 0.57058(10) 0.0241(4) Uani 1 1 d . . . . .
N2 N -0.1971(2) 0.21386(9) 0.43923(10) 0.0250(4) Uani 1 1 d . . . . .
N3 N 0.0919(2) 0.22870(8) 0.37688(10) 0.0243(4) Uani 1 1 d . . . . .
N7 N 0.6920(2) 0.07962(9) 0.38272(10) 0.0268(4) Uani 1 1 d . . . . .
N8 N 0.7840(3) 0.04183(9) 0.41363(11) 0.0282(4) Uani 1 1 d . . . . .
N9 N 0.4338(6) 0.08255(19) 0.6719(3) 0.0953(14) Uani 1 1 d . . . . .
C8 C 0.3794(3) 0.21683(11) 0.59141(12) 0.0295(5) Uani 1 1 d . . . . .
H8A H 0.488897 0.231641 0.611055 0.035 Uiso 1 1 calc R U . . .
H8B H 0.394122 0.178555 0.575417 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2695(3) 0.21436(11) 0.64311(12) 0.0306(5) Uani 1 1 d . . . . .
H7A H 0.331279 0.195080 0.681614 0.037 Uiso 1 1 calc R U . . .
H7B H 0.248370 0.253159 0.655911 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1022(3) 0.18421(10) 0.62199(12) 0.0284(5) Uani 1 1 d . . . . .
H6A H 0.121359 0.146422 0.605640 0.034 Uiso 1 1 calc R U . . .
H6B H 0.049639 0.179553 0.659860 0.034 Uiso 1 1 calc R U . . .
C1 C -0.1775(3) 0.18815(10) 0.55369(12) 0.0277(5) Uani 1 1 d . . . . .
H1A H -0.233643 0.189915 0.590871 0.033 Uiso 1 1 calc R U . . .
H1B H -0.163774 0.148250 0.543099 0.033 Uiso 1 1 calc R U . . .
C2 C -0.2812(3) 0.21822(11) 0.49566(12) 0.0272(5) Uani 1 1 d . . . . .
H2A H -0.391252 0.200842 0.484954 0.033 Uiso 1 1 calc R U . . .
H2B H -0.294953 0.258124 0.506253 0.033 Uiso 1 1 calc R U . . .
C3 C -0.2774(3) 0.25064(11) 0.38410(12) 0.0291(5) Uani 1 1 d . . . . .
H3A H -0.262308 0.290441 0.397042 0.035 Uiso 1 1 calc R U . . .
H3B H -0.396642 0.242829 0.374257 0.035 Uiso 1 1 calc R U . . .
C4 C -0.2045(3) 0.24067(12) 0.32283(12) 0.0313(5) Uani 1 1 d . . . . .
H4A H -0.274980 0.259731 0.286110 0.038 Uiso 1 1 calc R U . . .
H4B H -0.207717 0.200022 0.313362 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0245(3) 0.26190(11) 0.32800(12) 0.0295(5) Uani 1 1 d . . . . .
H5A H 0.007917 0.258538 0.285550 0.035 Uiso 1 1 calc R U . . .
H5B H -0.018210 0.301955 0.340394 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1982(3) 0.19647(11) 0.35617(12) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.3064(3) 0.15605(10) 0.39697(11) 0.0236(4) Uani 1 1 d . . . . .
C11 C 0.4450(3) 0.13453(10) 0.37372(12) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.467349 0.147638 0.333981 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5486(3) 0.09415(10) 0.40906(12) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.9281(3) 0.02959(10) 0.38588(12) 0.0272(5) Uani 1 1 d . . . . .
C21 C 1.0212(3) -0.01783(10) 0.41088(13) 0.0308(5) Uani 1 1 d . . . . .
H21 H 0.990643 -0.039188 0.444517 0.037 Uiso 1 1 calc R U . . .
C20 C 1.1606(3) -0.03312(11) 0.38520(15) 0.0346(6) Uani 1 1 d . . . . .
H20 H 1.222465 -0.065233 0.401287 0.042 Uiso 1 1 calc R U . . .
C19 C 1.2078(3) -0.00108(12) 0.33609(14) 0.0336(5) Uani 1 1 d . . . . .
H19 H 1.301612 -0.011479 0.319339 0.040 Uiso 1 1 calc R U . . .
C18 C 1.1157(3) 0.04658(11) 0.31167(14) 0.0325(5) Uani 1 1 d . . . . .
H18 H 1.147995 0.068107 0.278523 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9767(3) 0.06231(11) 0.33609(14) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.915377 0.094445 0.319691 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5079(3) 0.07132(10) 0.46671(12) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.575244 0.043187 0.489932 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3689(3) 0.09042(9) 0.48886(12) 0.0260(5) Uani 1 1 d . . . . .
H14 H 0.341749 0.074315 0.526435 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2665(3) 0.13416(9) 0.45545(11) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.3735(3) 0.30207(11) 0.52929(13) 0.0290(5) Uani 1 1 d . . . . .
C23 C 0.2995(3) 0.34628(10) 0.48406(13) 0.0300(5) Uani 1 1 d . . . . .
C24 C 0.3996(4) 0.39149(12) 0.46814(15) 0.0379(6) Uani 1 1 d . . . . .
H24 H 0.514227 0.391543 0.484462 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3268(4) 0.43596(12) 0.42805(15) 0.0420(7) Uani 1 1 d . . . . .
C26 C 0.1569(4) 0.43757(12) 0.40556(16) 0.0435(7) Uani 1 1 d . . . . .
H26 H 0.109726 0.468012 0.379627 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0563(4) 0.39482(11) 0.42091(15) 0.0378(6) Uani 1 1 d . . . . .
H27 H -0.058699 0.396729 0.405692 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1253(3) 0.34772(10) 0.45970(13) 0.0281(5) Uani 1 1 d . . . . .
C29 C 0.6472(4) 0.53142(12) 0.40044(15) 0.0404(7) Uani 1 1 d . . . . .
C30 C 0.8166(4) 0.53197(12) 0.42172(16) 0.0427(7) Uani 1 1 d . . . . .
H30 H 0.868284 0.503758 0.450126 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9113(4) 0.57521(12) 0.40047(17) 0.0430(7) Uani 1 1 d . . . . .
H31 H 1.026885 0.575733 0.414562 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8342(4) 0.61747(11) 0.35841(15) 0.0402(7) Uani 1 1 d . . . . .
H32 H 0.898062 0.646034 0.344006 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6634(4) 0.61707(13) 0.33806(15) 0.0425(7) Uani 1 1 d . . . . .
H33 H 0.610951 0.645572 0.310254 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5685(4) 0.57347(14) 0.35946(16) 0.0445(7) Uani 1 1 d . . . . .
H34 H 0.452781 0.572960 0.345998 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3428(11) 0.0163(3) 0.7550(2) 0.137(3) Uani 1 1 d . . . . .
H35A H 0.440695 -0.000205 0.781691 0.205 Uiso 1 1 calc R U . . .
H35B H 0.276735 -0.013429 0.730659 0.205 Uiso 1 1 calc R U . . .
H35C H 0.277884 0.035382 0.782519 0.205 Uiso 1 1 calc R U . . .
C36 C 0.3901(5) 0.0549(2) 0.7121(2) 0.0760(13) Uani 1 1 d . . . . .
B1 B -0.2039(4) 0.30806(16) 0.68429(15) 0.0371(7) Uani 1 1 d . . . . .
N5A N 0.4125(6) 0.48355(19) 0.40588(15) 0.0303(11) Uani 0.818(18) 1 d . . P A 1
N6A N 0.5683(6) 0.4832(2) 0.42643(18) 0.0285(9) Uani 0.818(18) 1 d . . P A 1
N5B N 0.472(3) 0.5047(9) 0.3970(8) 0.033(5) Uani 0.182(18) 1 d . . P A -1
N6B N 0.523(2) 0.4661(9) 0.4334(9) 0.027(4) Uani 0.182(18) 1 d . . P A -1
H22 H 0.473(4) 0.3116(13) 0.5591(15) 0.036(8) Uiso 1 1 d . . . . .
H9 H 0.212(3) 0.1990(11) 0.3107(14) 0.023(7) Uiso 1 1 d . . . . .
H1 H -0.026(4) 0.2525(14) 0.5858(15) 0.034(8) Uiso 1 1 d . . . . .
H2 H -0.201(5) 0.1808(17) 0.4251(19) 0.059(11) Uiso 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
Mn1 O1 1.8828(16) . ?
Mn1 O2 1.8649(16) . ?
Mn1 N4 2.0952(19) . ?
Mn1 N1 2.218(2) . ?
Mn1 N2 2.239(2) . ?
Mn1 N3 2.108(2) . ?
F1 B1 1.385(4) . ?
F2 B1 1.384(4) . ?
F3 B1 1.391(3) . ?
F4 B1 1.381(4) . ?
O1 C15 1.327(3) . ?
O2 C28 1.325(3) . ?
N4 C8 1.469(3) . ?
N4 C22 1.289(3) . ?
N1 C6 1.476(3) . ?
N1 C1 1.475(3) . ?
N1 H1 0.92(3) . ?
N2 C2 1.469(3) . ?
N2 C3 1.480(3) . ?
N2 H2 0.83(4) . ?
N3 C5 1.470(3) . ?
N3 C9 1.282(3) . ?
N7 N8 1.253(3) . ?
N7 C12 1.422(3) . ?
N8 C16 1.431(3) . ?
N9 C36 1.164(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.524(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.522(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.532(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C10 1.449(3) . ?
C9 H9 0.97(3) . ?
C10 C11 1.403(3) . ?
C10 C15 1.411(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 C13 1.406(3) . ?
C16 C21 1.387(3) . ?
C16 C17 1.402(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(4) . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.414(3) . ?
C22 C23 1.448(4) . ?
C22 H22 0.95(3) . ?
C23 C24 1.412(3) . ?
C23 C28 1.412(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(4) . ?
C25 C26 1.373(5) . ?
C25 N5A 1.435(6) . ?
C25 N6B 1.73(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.415(4) . ?
C29 C30 1.365(5) . ?
C29 C34 1.376(5) . ?
C29 N6A 1.453(7) . ?
C29 N5B 1.54(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.401(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.374(6) . ?
N5A N6A 1.258(8) . ?
N5A N5B 0.74(2) . ?
N5A N6B 1.049(16) . ?
N6A N5B 1.027(13) . ?
N6A N6B 0.58(2) . ?
N5B N6B 1.20(3) . ?

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
O1 Mn1 N4 92.06(7) . . ?
O1 Mn1 N1 87.55(7) . . ?
O1 Mn1 N2 94.86(7) . . ?
O1 Mn1 N3 87.06(7) . . ?
O2 Mn1 O1 178.02(7) . . ?
O2 Mn1 N4 86.95(8) . . ?
O2 Mn1 N1 94.08(7) . . ?
O2 Mn1 N2 86.55(7) . . ?
O2 Mn1 N3 91.71(7) . . ?
N4 Mn1 N1 85.61(8) . . ?
N4 Mn1 N2 163.29(8) . . ?
N4 Mn1 N3 111.46(8) . . ?
N1 Mn1 N2 79.52(7) . . ?
N3 Mn1 N1 162.26(8) . . ?
N3 Mn1 N2 84.12(7) . . ?
C15 O1 Mn1 121.55(14) . . ?
C28 O2 Mn1 122.84(15) . . ?
C8 N4 Mn1 119.77(15) . . ?
C22 N4 Mn1 121.67(18) . . ?
C22 N4 C8 118.3(2) . . ?
Mn1 N1 H1 104.0(19) . . ?
C6 N1 Mn1 116.33(15) . . ?
C6 N1 H1 108.7(19) . . ?
C1 N1 Mn1 106.81(14) . . ?
C1 N1 C6 111.73(19) . . ?
C1 N1 H1 108.8(19) . . ?
Mn1 N2 H2 105(3) . . ?
C2 N2 Mn1 106.89(14) . . ?
C2 N2 C3 111.82(19) . . ?
C2 N2 H2 111(3) . . ?
C3 N2 Mn1 115.71(15) . . ?
C3 N2 H2 107(3) . . ?
C5 N3 Mn1 121.20(15) . . ?
C9 N3 Mn1 120.91(16) . . ?
C9 N3 C5 117.8(2) . . ?
N8 N7 C12 115.2(2) . . ?
N7 N8 C16 113.0(2) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 C7 110.86(19) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C6 C7 C8 115.4(2) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
N1 C6 C7 112.4(2) . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.27(19) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 109.26(19) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 111.8(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.4(2) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N3 C5 C4 111.0(2) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C9 C10 124.1(2) . . ?
N3 C9 H9 119.8(16) . . ?
C10 C9 H9 116.1(16) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C15 119.9(2) . . ?
C15 C10 C9 121.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 N7 115.0(2) . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 N7 125.5(2) . . ?
C21 C16 N8 116.1(2) . . ?
C21 C16 C17 120.1(2) . . ?
C17 C16 N8 123.8(2) . . ?
C16 C21 H21 120.3 . . ?
C16 C21 C20 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
O1 C15 C10 122.8(2) . . ?
O1 C15 C14 118.9(2) . . ?
C10 C15 C14 118.2(2) . . ?
N4 C22 C23 124.3(2) . . ?
N4 C22 H22 118.3(19) . . ?
C23 C22 H22 116.9(19) . . ?
C24 C23 C22 119.9(2) . . ?
C28 C23 C22 120.9(2) . . ?
C28 C23 C24 118.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N5A 126.5(3) . . ?
C24 C25 N6B 89.1(7) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 N5A 112.9(3) . . ?
C26 C25 N6B 150.2(7) . . ?
N5A C25 N6B 37.3(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
O2 C28 C23 123.0(2) . . ?
O2 C28 C27 118.0(2) . . ?
C23 C28 C27 118.9(2) . . ?
C30 C29 C34 121.0(3) . . ?
C30 C29 N6A 112.2(3) . . ?
C30 C29 N5B 152.2(7) . . ?
C34 C29 N6A 126.7(3) . . ?
C34 C29 N5B 86.8(7) . . ?
N6A C29 N5B 39.9(6) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 119.8(3) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N9 C36 C35 172.6(6) . . ?
F1 B1 F3 109.0(2) . . ?
F2 B1 F1 109.7(3) . . ?
F2 B1 F3 110.4(3) . . ?
F4 B1 F1 109.4(3) . . ?
F4 B1 F2 109.0(2) . . ?
F4 B1 F3 109.3(2) . . ?
N6A N5A C25 113.9(5) . . ?
N5B N5A C25 168.3(11) . . ?
N5B N5A N6A 54.7(11) . . ?
N5B N5A N6B 82(2) . . ?
N6B N5A C25 86.6(17) . . ?
N6B N5A N6A 27.3(14) . . ?
N5A N6A C29 110.9(4) . . ?
N5B N6A C29 74.8(18) . . ?
N5B N6A N5A 36.1(15) . . ?
N6B N6A C29 166.9(19) . . ?
N6B N6A N5A 55.9(19) . . ?
N6B N6A N5B 92(3) . . ?
N5A N5B C29 154.4(16) . . ?
N5A N5B N6A 89(2) . . ?
N5A N5B N6B 60(2) . . ?
N6A N5B C29 65.2(15) . . ?
N6A N5B N6B 29.0(8) . . ?
N6B N5B C29 94.2(19) . . ?
N5A N6B C25 56.0(13) . . ?
N5A N6B N5B 37.8(9) . . ?
N6A N6B C25 153(2) . . ?
N6A N6B N5A 97(3) . . ?
N6A N6B N5B 59(3) . . ?
N5B N6B C25 93.8(19) . . ?

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
Mn1 O1 C15 C10 -38.9(3) . . . . ?
Mn1 O1 C15 C14 141.96(17) . . . . ?
Mn1 O2 C28 C23 -39.0(3) . . . . ?
Mn1 O2 C28 C27 143.0(2) . . . . ?
Mn1 N4 C8 C7 -64.6(2) . . . . ?
Mn1 N4 C22 C23 4.0(3) . . . . ?
Mn1 N1 C6 C7 60.6(2) . . . . ?
Mn1 N1 C1 C2 -44.9(2) . . . . ?
Mn1 N2 C2 C1 -42.8(2) . . . . ?
Mn1 N2 C3 C4 64.4(2) . . . . ?
Mn1 N3 C5 C4 -63.8(2) . . . . ?
Mn1 N3 C9 C10 4.4(3) . . . . ?
N4 Mn1 O1 C15 -62.41(17) . . . . ?
N4 Mn1 O2 C28 47.83(19) . . . . ?
N4 C8 C7 C6 67.4(3) . . . . ?
N4 C22 C23 C24 -164.6(2) . . . . ?
N4 C22 C23 C28 20.9(4) . . . . ?
N1 Mn1 O1 C15 -147.92(17) . . . . ?
N1 Mn1 O2 C28 133.20(19) . . . . ?
N1 C1 C2 N2 61.0(2) . . . . ?
N2 Mn1 O1 C15 132.81(16) . . . . ?
N2 Mn1 O2 C28 -147.57(19) . . . . ?
N2 C3 C4 C5 -69.6(3) . . . . ?
N3 Mn1 O1 C15 48.98(17) . . . . ?
N3 Mn1 O2 C28 -63.57(19) . . . . ?
N3 C9 C10 C11 -163.7(2) . . . . ?
N3 C9 C10 C15 22.5(4) . . . . ?
N7 N8 C16 C21 -170.1(2) . . . . ?
N7 N8 C16 C17 9.7(3) . . . . ?
N7 C12 C13 C14 177.3(2) . . . . ?
N8 N7 C12 C11 -178.1(2) . . . . ?
N8 N7 C12 C13 2.4(3) . . . . ?
N8 C16 C21 C20 178.5(2) . . . . ?
N8 C16 C17 C18 -178.9(2) . . . . ?
C8 N4 C22 C23 -169.8(2) . . . . ?
C8 C7 C6 N1 -67.7(3) . . . . ?
C6 N1 C1 C2 -173.17(19) . . . . ?
C1 N1 C6 C7 -176.4(2) . . . . ?
C2 N2 C3 C4 -172.9(2) . . . . ?
C3 N2 C2 C1 -170.4(2) . . . . ?
C3 C4 C5 N3 66.3(3) . . . . ?
C5 N3 C9 C10 -172.0(2) . . . . ?
C9 N3 C5 C4 112.6(2) . . . . ?
C9 C10 C11 C12 -177.3(2) . . . . ?
C9 C10 C15 O1 -5.7(3) . . . . ?
C9 C10 C15 C14 173.4(2) . . . . ?
C10 C11 C12 N7 -174.9(2) . . . . ?
C10 C11 C12 C13 4.6(3) . . . . ?
C11 C10 C15 O1 -179.5(2) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C12 N7 N8 C16 -178.88(19) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C16 C21 C20 C19 1.0(4) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C19 C18 C17 C16 -0.3(4) . . . . ?
C17 C16 C21 C20 -1.3(4) . . . . ?
C13 C14 C15 O1 -178.1(2) . . . . ?
C13 C14 C15 C10 2.8(3) . . . . ?
C15 C10 C11 C12 -3.4(3) . . . . ?
C22 N4 C8 C7 109.4(2) . . . . ?
C22 C23 C24 C25 -175.8(2) . . . . ?
C22 C23 C28 O2 -4.3(4) . . . . ?
C22 C23 C28 C27 173.7(2) . . . . ?
C23 C24 C25 C26 2.4(4) . . . . ?
C23 C24 C25 N5A -177.7(3) . . . . ?
C23 C24 C25 N6B -178.5(6) . . . . ?
C24 C23 C28 O2 -178.9(2) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C24 C25 C26 C27 -1.5(5) . . . . ?
C24 C25 N5A N6A -0.5(5) . . . . ?
C24 C25 N5A N5B 12(6) . . . . ?
C24 C25 N5A N6B -1.4(9) . . . . ?
C24 C25 N6B N5A 178.9(8) . . . . ?
C24 C25 N6B N6A 175(5) . . . . ?
C24 C25 N6B N5B 177.2(11) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C25 N5A N6A C29 178.2(3) . . . . ?
C25 N5A N6A N5B 176.9(15) . . . . ?
C25 N5A N6A N6B -2(2) . . . . ?
C25 N5A N5B C29 -17(9) . . . . ?
C25 N5A N5B N6A -14(7) . . . . ?
C25 N5A N5B N6B -14(6) . . . . ?
C25 N5A N6B N6A 178.2(19) . . . . ?
C25 N5A N6B N5B 177.3(12) . . . . ?
C26 C25 N5A N6A 179.4(3) . . . . ?
C26 C25 N5A N5B -168(6) . . . . ?
C26 C25 N5A N6B 178.5(9) . . . . ?
C26 C25 N6B N5A -2.7(17) . . . . ?
C26 C25 N6B N6A -7(6) . . . . ?
C26 C25 N6B N5B -4.4(19) . . . . ?
C26 C27 C28 O2 179.9(3) . . . . ?
C26 C27 C28 C23 1.9(4) . . . . ?
C28 C23 C24 C25 -1.2(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 N6A N5B N5A -178.8(14) . . . . ?
C29 N6A N5B N6B -179.8(19) . . . . ?
C29 N6A N6B C25 4(13) . . . . ?
C29 N6A N6B N5A 0(9) . . . . ?
C29 N6A N6B N5B 1(8) . . . . ?
C29 N5B N6B C25 -179.1(7) . . . . ?
C29 N5B N6B N5A 178.7(16) . . . . ?
C29 N5B N6B N6A -0.2(17) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C30 C29 N6A N5A -179.7(3) . . . . ?
C30 C29 N6A N5B -179.0(9) . . . . ?
C30 C29 N6A N6B 180(100) . . . . ?
C30 C29 N5B N5A 5(5) . . . . ?
C30 C29 N5B N6A 2.0(17) . . . . ?
C30 C29 N5B N6B 2.1(19) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C34 C29 C30 C31 -1.3(4) . . . . ?
C34 C29 N6A N5A 0.8(5) . . . . ?
C34 C29 N6A N5B 1.5(9) . . . . ?
C34 C29 N6A N6B 0(8) . . . . ?
C34 C29 N5B N5A -176(4) . . . . ?
C34 C29 N5B N6A -178.8(7) . . . . ?
C34 C29 N5B N6B -178.6(11) . . . . ?
N5A C25 C26 C27 178.6(3) . . . . ?
N5A C25 N6B N6A -4(4) . . . . ?
N5A C25 N6B N5B -1.7(8) . . . . ?
N5A N6A N5B C29 178.8(14) . . . . ?
N5A N6A N5B N6B -1(2) . . . . ?
N5A N6A N6B C25 3(4) . . . . ?
N5A N6A N6B N5B 0.7(15) . . . . ?
N5A N5B N6B C25 2.3(10) . . . . ?
N5A N5B N6B N6A -179(2) . . . . ?
N6A C29 C30 C31 179.2(3) . . . . ?
N6A C29 C34 C33 -179.3(3) . . . . ?
N6A C29 N5B N5A 3(3) . . . . ?
N6A C29 N5B N6B 0.1(9) . . . . ?
N6A N5A N5B C29 -3(3) . . . . ?
N6A N5A N5B N6B 0.5(12) . . . . ?
N6A N5A N6B C25 -178.2(19) . . . . ?
N6A N5A N6B N5B -1(2) . . . . ?
N6A N5B N6B C25 -179(2) . . . . ?
N6A N5B N6B N5A 179(2) . . . . ?
N5B C29 C30 C31 177.8(12) . . . . ?
N5B C29 C34 C33 -178.4(6) . . . . ?
N5B C29 N6A N5A -0.8(9) . . . . ?
N5B C29 N6A N6B -1(8) . . . . ?
N5B N5A N6A C29 1.2(14) . . . . ?
N5B N5A N6A N6B -179(3) . . . . ?
N5B N5A N6B C25 -177.3(12) . . . . ?
N5B N5A N6B N6A 1(2) . . . . ?
N5B N6A N6B C25 2(5) . . . . ?
N5B N6A N6B N5A -0.7(15) . . . . ?
N6B C25 C26 C27 -179.6(11) . . . . ?
N6B C25 N5A N6A 0.9(10) . . . . ?
N6B C25 N5A N5B 13(6) . . . . ?
N6B N5A N6A C29 -180(2) . . . . ?
N6B N5A N6A N5B 179(3) . . . . ?
N6B N5A N5B C29 -3(4) . . . . ?
N6B N5A N5B N6A -0.5(12) . . . . ?
N6B N6A N5B C29 179.8(19) . . . . ?
N6B N6A N5B N5A 1(2) . . . . ?

_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 -0.081 0.135 0.781 101.2 23.7 '1 CH3CN'
2 0.419 0.365 0.281 101.2 23.7 '1 CH3CN'
3 -0.419 0.635 0.719 101.2 23.9 '1 CH3CN'
4 0.081 0.865 0.219 101.2 23.7 '1 CH3CN'

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