# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2040524'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Mn N3 O5 Si, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C33 H40 Mn N4 O6.50 Si'
_chemical_formula_weight         678.71
_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'
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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.18(3)
_cell_length_b                   14.48(5)
_cell_length_c                   14.83(5)
_cell_angle_alpha                100.39(5)
_cell_angle_beta                 104.09(5)
_cell_angle_gamma                99.42(5)
_cell_volume                     1836(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2262
_diffrn_reflns_av_unetI/netI     0.3162
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16394
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.464
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2089
_reflns_number_total             6427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.3151
_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, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15528(16) 0.14995(12) 0.28233(10) 0.0417(5) Uani 1 1 d . . . . .
Si1 Si 0.6874(3) 0.3421(2) 0.89429(19) 0.0506(9) Uani 1 1 d . . . . .
O1 O 0.3093(7) 0.2018(5) 0.4204(4) 0.0486(18) Uani 1 1 d . . . . .
O2 O 0.3888(8) 0.0702(6) 0.4409(4) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.2934(8) 0.1779(5) 0.1909(5) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.3701(8) 0.0473(6) 0.1412(5) 0.0518(19) Uani 1 1 d . . . . .
O5 O 0.2082(7) 0.0066(5) 0.2637(4) 0.0470(18) Uani 1 1 d . . . . .
H5A H 0.2628 -0.0024 0.3194 0.070 Uiso 1 1 d GR . . . .
H5B H 0.2731 0.0027 0.2273 0.070 Uiso 1 1 d GR . . . .
N1 N -0.0366(9) 0.1000(6) 0.3448(5) 0.047(2) Uani 1 1 d . . . . .
N2 N -0.0823(8) 0.1286(6) 0.1663(5) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.1204(10) 0.2964(7) 0.2828(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.3806(10) 0.1546(8) 0.4692(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.4588(10) 0.2031(8) 0.5711(6) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.4333(12) 0.2889(8) 0.6161(7) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.3658 0.3203 0.5795 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5000(12) 0.3304(8) 0.7099(7) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.4779 0.3891 0.7375 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5996(11) 0.2881(8) 0.7656(6) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.6317(11) 0.2067(8) 0.7213(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.7060 0.1794 0.7578 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5625(10) 0.1604(8) 0.6253(7) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.5855 0.1019 0.5981 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6768(15) 0.4685(8) 0.9192(8) 0.077(4) Uani 1 1 d . . . . .
H8A H 0.7377 0.5034 0.8852 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.7175 0.4962 0.9880 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.5693 0.4737 0.8977 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.8867(11) 0.3245(10) 0.9265(7) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.8863 0.2562 0.9058 0.112 Uiso 1 1 calc GR . . . .
H9B H 0.9312 0.3455 0.9959 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.9483 0.3623 0.8949 0.112 Uiso 1 1 calc GR . . . .
C10 C 0.5850(10) 0.2799(8) 0.9675(7) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.5441(12) 0.3297(9) 1.0438(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.5700 0.3980 1.0590 0.063 Uiso 1 1 calc R . . . .
C12 C 0.4691(12) 0.2845(9) 1.0970(7) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.4376 0.3214 1.1456 0.061 Uiso 1 1 calc R . . . .
C13 C 0.4371(11) 0.1843(9) 1.0817(6) 0.048(3) Uani 1 1 d . . . . .
C14 C 0.4750(10) 0.1309(8) 1.0063(6) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.4522 0.0626 0.9929 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5478(10) 0.1802(8) 0.9506(6) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.5728 0.1436 0.8988 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3636(10) 0.1311(9) 0.1421(7) 0.043(3) Uani 1 1 d . . . . .
C17 C -0.0164(13) 0.1059(9) 0.4385(7) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.0843 0.1289 0.4810 0.074 Uiso 1 1 calc R . . . .
C18 C -0.1400(13) 0.0789(9) 0.4754(8) 0.067(4) Uani 1 1 d . . . . .
H18 H -0.1227 0.0822 0.5418 0.080 Uiso 1 1 calc R . . . .
C19 C -0.2815(13) 0.0487(9) 0.4162(8) 0.061(3) Uani 1 1 d . . . . .
H19 H -0.3663 0.0313 0.4403 0.073 Uiso 1 1 calc R . . . .
C20 C -0.3047(12) 0.0427(8) 0.3202(7) 0.058(3) Uani 1 1 d . . . . .
H20 H -0.4052 0.0220 0.2772 0.070 Uiso 1 1 calc R . . . .
C21 C -0.1786(11) 0.0674(7) 0.2877(7) 0.044(3) Uani 1 1 d . . . . .
C22 C -0.1959(11) 0.0529(8) 0.1846(6) 0.050(3) Uani 1 1 d . . . . .
H22A H -0.3016 0.0559 0.1509 0.061 Uiso 1 1 calc R . . . .
H22B H -0.1790 -0.0114 0.1597 0.061 Uiso 1 1 calc R . . . .
C23 C -0.1303(12) 0.2199(8) 0.1817(7) 0.054(3) Uani 1 1 d . . . . .
H23A H -0.1964 0.2176 0.2253 0.065 Uiso 1 1 calc R . . . .
H23B H -0.1945 0.2260 0.1198 0.065 Uiso 1 1 calc R . . . .
C24 C -0.0069(12) 0.3066(9) 0.2212(7) 0.050(3) Uani 1 1 d . . . . .
C25 C -0.0221(16) 0.3955(10) 0.2037(9) 0.070(4) Uani 1 1 d . . . . .
H25 H -0.1123 0.4012 0.1592 0.084 Uiso 1 1 calc R . . . .
C26 C 0.0926(19) 0.4764(11) 0.2504(10) 0.087(4) Uani 1 1 d . . . . .
H26 H 0.0805 0.5381 0.2409 0.105 Uiso 1 1 calc R . . . .
C27 C 0.2236(17) 0.4654(10) 0.3105(11) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.3065 0.5190 0.3417 0.109 Uiso 1 1 calc R . . . .
C28 C 0.2336(13) 0.3756(10) 0.3252(9) 0.070(4) Uani 1 1 d . . . . .
H28 H 0.3251 0.3688 0.3675 0.084 Uiso 1 1 calc R . . . .
C29 C -0.0701(12) 0.1022(8) 0.0676(6) 0.049(3) Uani 1 1 d . . . . .
H29A H 0.0089 0.1522 0.0585 0.059 Uiso 1 1 calc R . . . .
H29B H -0.1697 0.1007 0.0221 0.059 Uiso 1 1 calc R . . . .
C30 C -0.0277(11) 0.0048(8) 0.0447(6) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.0545 -0.0013 0.0991 0.062 Uiso 1 1 calc R . . . .
H30B H -0.1186 -0.0474 0.0344 0.062 Uiso 1 1 calc R . . . .
O6 O 0.7733(14) 0.5601(8) 0.1708(8) 0.112(4) Uani 1 1 d . . . . .
N4 N 0.8545(13) 0.7219(9) 0.2317(9) 0.082(3) Uani 1 1 d . . . . .
C31 C 0.944(2) 0.7130(14) 0.3208(10) 0.143(7) Uani 1 1 d . . . . .
H31A H 1.0514 0.7461 0.3320 0.215 Uiso 1 1 calc GR . . . .
H31B H 0.9397 0.6448 0.3202 0.215 Uiso 1 1 calc GR . . . .
H31C H 0.9041 0.7420 0.3719 0.215 Uiso 1 1 calc GR . . . .
C32 C 0.842(2) 0.8130(13) 0.2169(18) 0.209(13) Uani 1 1 d . . . . .
H32A H 0.7444 0.8262 0.2261 0.313 Uiso 1 1 calc GR . . . .
H32B H 0.8443 0.8154 0.1517 0.313 Uiso 1 1 calc GR . . . .
H32C H 0.9278 0.8614 0.2626 0.313 Uiso 1 1 calc GR . . . .
C33 C 0.7794(15) 0.6404(16) 0.1667(11) 0.096(6) Uani 1 1 d . . . . .
H33 H 0.7217 0.6494 0.1077 0.115 Uiso 1 1 calc R . . . .
O7 O -0.272(3) 0.371(2) 0.4103(11) 0.162(11) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.109(8) . ?
Mn1 O3 2.116(8) . ?
Mn1 O5 2.193(9) . ?
Mn1 N1 2.259(9) . ?
Mn1 N2 2.361(9) . ?
Mn1 N3 2.195(11) . ?
Si1 C5 1.847(11) . ?
Si1 C8 1.824(13) . ?
Si1 C9 1.847(11) . ?
Si1 C10 1.856(11) . ?
O1 C1 1.230(11) . ?
O2 C1 1.239(12) . ?
O3 C16 1.261(11) . ?
O4 C16 1.223(12) . ?
N1 C17 1.341(12) . ?
N1 C21 1.324(13) . ?
N2 C22 1.495(12) . ?
N2 C23 1.458(13) . ?
N2 C29 1.481(11) . ?
N3 C24 1.344(12) . ?
N3 C28 1.350(14) . ?
C1 C2 1.489(14) . ?
C2 C3 1.385(14) . ?
C2 C7 1.390(12) . ?
C3 C4 1.355(14) . ?
C4 C5 1.375(13) . ?
C5 C6 1.355(14) . ?
C6 C7 1.399(14) . ?
C10 C11 1.394(13) . ?
C10 C15 1.390(14) . ?
C11 C12 1.353(13) . ?
C12 C13 1.397(15) . ?
C13 C14 1.391(13) . ?
C13 C16 1.492(14) 1_556 ?
C14 C15 1.401(12) . ?
C16 C13 1.491(13) 1_554 ?
C17 C18 1.405(14) . ?
C18 C19 1.331(15) . ?
C19 C20 1.372(14) . ?
C20 C21 1.378(13) . ?
C21 C22 1.472(13) . ?
C23 C24 1.466(15) . ?
C24 C25 1.381(15) . ?
C25 C26 1.382(18) . ?
C26 C27 1.362(18) . ?
C27 C28 1.370(17) . ?
C29 C30 1.526(14) . ?
C30 C30 1.522(17) 2 ?
O6 C33 1.170(19) . ?
N4 C31 1.419(17) . ?
N4 C32 1.394(18) . ?
N4 C33 1.340(19) . ?

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 O3 103.8(4) . . ?
O1 Mn1 O5 94.5(3) . . ?
O1 Mn1 N1 90.6(4) . . ?
O1 Mn1 N2 154.0(3) . . ?
O1 Mn1 N3 89.0(3) . . ?
O3 Mn1 O5 86.2(3) . . ?
O3 Mn1 N1 165.5(3) . . ?
O3 Mn1 N2 95.6(4) . . ?
O3 Mn1 N3 84.6(3) . . ?
O5 Mn1 N1 90.8(3) . . ?
O5 Mn1 N2 104.1(3) . . ?
O5 Mn1 N3 170.7(3) . . ?
N1 Mn1 N2 71.4(4) . . ?
N3 Mn1 N1 97.7(3) . . ?
N3 Mn1 N2 75.5(3) . . ?
C5 Si1 C10 111.0(5) . . ?
C8 Si1 C5 109.4(5) . . ?
C8 Si1 C9 113.0(6) . . ?
C8 Si1 C10 108.6(5) . . ?
C9 Si1 C5 108.1(5) . . ?
C9 Si1 C10 106.7(5) . . ?
C1 O1 Mn1 126.7(7) . . ?
C16 O3 Mn1 136.8(8) . . ?
C17 N1 Mn1 123.4(7) . . ?
C21 N1 Mn1 119.2(6) . . ?
C21 N1 C17 117.3(9) . . ?
C22 N2 Mn1 107.9(5) . . ?
C23 N2 Mn1 106.3(6) . . ?
C23 N2 C22 109.1(8) . . ?
C23 N2 C29 110.1(7) . . ?
C29 N2 Mn1 112.4(6) . . ?
C29 N2 C22 110.9(8) . . ?
C24 N3 Mn1 117.7(8) . . ?
C24 N3 C28 117.7(10) . . ?
C28 N3 Mn1 122.9(8) . . ?
O1 C1 O2 125.4(9) . . ?
O1 C1 C2 116.4(10) . . ?
O2 C1 C2 118.2(9) . . ?
C3 C2 C1 123.6(9) . . ?
C3 C2 C7 117.4(9) . . ?
C7 C2 C1 119.0(10) . . ?
C4 C3 C2 123.2(9) . . ?
C3 C4 C5 120.4(10) . . ?
C4 C5 Si1 120.9(8) . . ?
C6 C5 Si1 122.1(7) . . ?
C6 C5 C4 117.0(9) . . ?
C5 C6 C7 124.3(9) . . ?
C2 C7 C6 117.6(10) . . ?
C11 C10 Si1 122.4(9) . . ?
C15 C10 Si1 121.6(7) . . ?
C15 C10 C11 115.9(9) . . ?
C12 C11 C10 122.5(11) . . ?
C11 C12 C13 121.1(9) . . ?
C12 C13 C16 123.3(9) . 1_556 ?
C14 C13 C12 118.7(9) . . ?
C14 C13 C16 117.9(11) . 1_556 ?
C13 C14 C15 118.5(10) . . ?
C10 C15 C14 123.1(9) . . ?
O3 C16 C13 115.3(11) . 1_554 ?
O4 C16 O3 123.8(10) . . ?
O4 C16 C13 120.9(9) . 1_554 ?
N1 C17 C18 121.8(10) . . ?
C19 C18 C17 119.2(10) . . ?
C18 C19 C20 119.9(10) . . ?
C19 C20 C21 118.3(10) . . ?
N1 C21 C20 123.4(9) . . ?
N1 C21 C22 116.3(9) . . ?
C20 C21 C22 120.2(10) . . ?
C21 C22 N2 110.1(8) . . ?
N2 C23 C24 116.3(9) . . ?
N3 C24 C23 115.6(10) . . ?
N3 C24 C25 120.9(11) . . ?
C25 C24 C23 123.3(11) . . ?
C24 C25 C26 120.5(13) . . ?
C27 C26 C25 118.4(14) . . ?
C26 C27 C28 118.8(14) . . ?
N3 C28 C27 123.6(12) . . ?
N2 C29 C30 113.1(7) . . ?
C30 C30 C29 110.0(10) 2 . ?
C32 N4 C31 119.5(16) . . ?
C33 N4 C31 117.3(14) . . ?
C33 N4 C32 123.1(17) . . ?
O6 C33 N4 130.6(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: With repetitive attempts we could not obtain better
single crystals to recollect the data.
;
_vrf_CHEMW01_1                   
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: We could not add hydrogens on the highly disordered
oxygen of a lattice water molecule, which have been added to the formula
and the MW has been updated accordingly.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.226 Report
RESPONSE: With repetitive attempts we could not obtain better
single crystals to recollect the data.
;
_vrf_PLAT026_1                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: With repetitive attempts we could not obtain better
single crystals to recollect the data.
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0165 Ang.
RESPONSE: With repetitive attempts we could not obtain better
single crystals to recollect the data.
;
_vrf_PLAT041_1                   
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: We could not add hydrogens on the highly disordered
oxygen of a lattice water molecule, which have been added to the formula
and the MW has been updated accordingly.
;
_vrf_PLAT068_1                   
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: We could not add hydrogens on the highly disordered
oxygen of a lattice water molecule, which have been added to the formula
and the MW has been updated accordingly.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.32 Report
RESPONSE: ...
;
_vrf_PLAT148_1                   
;
PROBLEM: s.u. on the a - Axis is (Too) Large .... 0.030 Ang.
RESPONSE: ...
;
_vrf_PLAT234_1                   
;
PROBLEM: Large Hirshfeld Difference C2 --C3 . 0.17 Ang.
RESPONSE: ...
;
_vrf_PLAT244_1                   
;
PROBLEM: Low ?Solvent? Ueq as Compared to Neighbors of N4 Check
RESPONSE: ...
;
_vrf_PLAT260_1                   
;
PROBLEM: Large Average Ueq of Residue Including O6 0.128 Check
RESPONSE: ...
;
_vrf_PLAT601_1                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 78 Ang**3
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2040526'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 Mn N3 O5 Si, C3 H7 N O'
_chemical_formula_sum            'C34 H41 Mn N4 O6 Si'
_chemical_formula_weight         684.74
_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'
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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.116(3)
_cell_length_b                   13.297(4)
_cell_length_c                   15.131(4)
_cell_angle_alpha                106.695(7)
_cell_angle_beta                 98.167(8)
_cell_angle_gamma                95.093(7)
_cell_volume                     1722.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0798 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.8735. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23041
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             6012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+0.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C29A, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C29, C30, C31, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(1)
 Fixed Sof: C29A(0.5) H29A(0.5) H29B(0.5) C29(0.5) H29C(0.5) H29D(0.5)
4.a Rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C22(H22A,H22B), C23(H23A,H23B), C29(H29C,H29D), C30(H30A,
 H30B), C31(H31A,H31B), C31(H31C,H31D), C30A(H30C,H30D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C34(H34)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.18487(7) 0.23082(4) 0.83340(4) 0.0402(2) Uani 1 1 d . . . . .
Si1 Si 0.73133(14) 0.33545(10) 0.40871(8) 0.0493(4) Uani 1 1 d . . . . .
O1 O 0.3376(3) 0.2466(2) 0.74290(19) 0.0425(8) Uani 1 1 d . . . . .
O2 O 0.3725(3) 0.0802(2) 0.6682(2) 0.0488(8) Uani 1 1 d . . . . .
O3 O 0.3153(3) 0.25167(18) -0.03144(17) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.3463(3) 0.0850(2) -0.0371(2) 0.0525(9) Uani 1 1 d . . . . .
O5 O 0.1991(3) 0.05762(19) 0.7897(2) 0.0481(8) Uani 1 1 d . . . . .
H5A H 0.2493 0.0421 0.8362 0.072 Uiso 1 1 d GR . . . .
H5B H 0.2540 0.0410 0.7463 0.072 Uiso 1 1 d GR . . . .
N1 N -0.0329(4) 0.1849(2) 0.8776(3) 0.0544(12) Uani 1 1 d . . . . .
N2 N -0.0153(6) 0.2702(3) 0.7323(3) 0.0821(18) Uani 1 1 d . . . . .
N3 N 0.1970(4) 0.4089(2) 0.8733(2) 0.0348(8) Uani 1 1 d . . . . .
C1 C 0.3844(4) 0.1781(3) 0.6788(3) 0.0399(11) Uani 1 1 d . . . . .
C29A C -0.0111(10) 0.1979(6) 0.6222(5) 0.031(2) Uani 0.5 1 d . U P A 1
H29A H -0.1075 0.2009 0.5842 0.037 Uiso 0.5 1 calc R . P A 1
H29B H 0.0675 0.2365 0.6005 0.037 Uiso 0.5 1 calc R . P A 1
C2 C 0.4615(5) 0.2192(3) 0.6121(3) 0.0391(11) Uani 1 1 d . . . . .
C3 C 0.4933(6) 0.1485(4) 0.5321(3) 0.0598(15) Uani 1 1 d . . . . .
H3 H 0.4638 0.0747 0.5195 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5671(6) 0.1835(4) 0.4708(3) 0.0643(16) Uani 1 1 d . . . . .
H4 H 0.5845 0.1337 0.4154 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6174(5) 0.2924(3) 0.4888(3) 0.0454(12) Uani 1 1 d . . . . .
C6 C 0.5838(5) 0.3626(3) 0.5693(3) 0.0405(11) Uani 1 1 d . . . . .
H6 H 0.6148 0.4364 0.5834 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5059(5) 0.3264(3) 0.6292(3) 0.0421(11) Uani 1 1 d . . . . .
H7 H 0.4826 0.3759 0.6828 0.051 Uiso 1 1 calc R . . . .
C8 C 0.9038(5) 0.2676(4) 0.4084(3) 0.0729(18) Uani 1 1 d . . . . .
H8A H 0.8750 0.1914 0.3963 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.9697 0.2970 0.4694 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.9565 0.2789 0.3592 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.7808(5) 0.4817(4) 0.4491(3) 0.0543(13) Uani 1 1 d . . . . .
H9A H 0.8466 0.5027 0.4097 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.8325 0.5046 0.5144 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.6895 0.5149 0.4445 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.6231(4) 0.2907(3) 0.2853(3) 0.0352(10) Uani 1 1 d . . . . .
C11 C 0.6294(4) 0.1907(3) 0.2245(3) 0.0305(9) Uani 1 1 d . . . . .
H11 H 0.6913 0.1452 0.2451 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5468(4) 0.1568(3) 0.1346(3) 0.0314(9) Uani 1 1 d . . . . .
H12 H 0.5510 0.0876 0.0950 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4575(4) 0.2227(3) 0.1014(3) 0.0267(9) Uani 1 1 d . . . . .
C14 C 0.4513(4) 0.3225(3) 0.1597(3) 0.0343(10) Uani 1 1 d . . . . .
H14 H 0.3914 0.3684 0.1379 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5324(4) 0.3561(3) 0.2503(3) 0.0412(11) Uani 1 1 d . . . . .
H15 H 0.5267 0.4251 0.2898 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3663(4) 0.1829(3) 0.0030(3) 0.0335(10) Uani 1 1 d . . . . .
C17 C -0.0429(5) 0.1221(3) 0.9327(3) 0.0505(13) Uani 1 1 d . . . . .
H17 H 0.0470 0.1047 0.9613 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1771(5) 0.0815(3) 0.9499(4) 0.0564(14) Uani 1 1 d . . . . .
H18 H -0.1793 0.0386 0.9904 0.068 Uiso 1 1 calc R . . . .
C19 C -0.3088(5) 0.1049(3) 0.9065(4) 0.0743(19) Uani 1 1 d . . . . .
H19 H -0.4031 0.0768 0.9154 0.089 Uiso 1 1 calc R . . . .
C20 C -0.3003(6) 0.1692(4) 0.8508(5) 0.087(2) Uani 1 1 d . . . . .
H20 H -0.3891 0.1870 0.8213 0.105 Uiso 1 1 calc R . . . .
C21 C -0.1617(6) 0.2087(3) 0.8372(4) 0.075(2) Uani 1 1 d . . . . .
C22 C -0.1426(6) 0.2860(4) 0.7816(5) 0.104(3) Uani 1 1 d . . . . .
H22A H -0.2350 0.2771 0.7354 0.124 Uiso 1 1 calc R . . . .
H22B H -0.1277 0.3593 0.8247 0.124 Uiso 1 1 calc R . . . .
C23 C 0.0429(7) 0.3711(3) 0.7199(3) 0.0748(19) Uani 1 1 d . . . . .
H23A H -0.0410 0.4018 0.6929 0.090 Uiso 1 1 calc R . . . .
H23B H 0.1135 0.3577 0.6751 0.090 Uiso 1 1 calc R . . . .
C24 C 0.1219(5) 0.4495(3) 0.8115(3) 0.0409(11) Uani 1 1 d . . . . .
C25 C 0.1209(5) 0.5576(3) 0.8287(3) 0.0438(11) Uani 1 1 d . . . . .
H25 H 0.0633 0.5841 0.7851 0.053 Uiso 1 1 calc R . . . .
C26 C 0.2047(5) 0.6256(3) 0.9097(3) 0.0489(12) Uani 1 1 d . . . . .
H26 H 0.2067 0.7000 0.9225 0.059 Uiso 1 1 calc R . . . .
C27 C 0.2867(5) 0.5852(3) 0.9730(3) 0.0471(12) Uani 1 1 d . . . . .
H27 H 0.3473 0.6310 1.0288 0.057 Uiso 1 1 calc R . . . .
C28 C 0.2777(4) 0.4762(3) 0.9526(3) 0.0365(10) Uani 1 1 d . . . . .
H28 H 0.3308 0.4480 0.9965 0.044 Uiso 1 1 calc R . . . .
C29 C -0.1113(9) 0.1772(6) 0.6574(5) 0.0323(18) Uani 0.5 1 d . U P A 2
H29C H -0.1989 0.1600 0.6849 0.039 Uiso 0.5 1 calc R . P A 2
H29D H -0.1498 0.2056 0.6063 0.039 Uiso 0.5 1 calc R . P A 2
C30 C -0.0689(16) 0.0823(9) 0.6144(6) 0.036(3) Uani 0.488(18) 1 d . U P A 2
H30A H -0.1237 0.0333 0.6406 0.043 Uiso 0.488(18) 1 calc R . P A 2
H30B H 0.0367 0.0903 0.6451 0.043 Uiso 0.488(18) 1 calc R . P A 2
C31 C -0.0671(4) 0.0166(3) 0.5205(3) 0.0409(11) Uani 1 1 d . U . . .
H31A H -0.1114 -0.0374 0.5460 0.049 Uiso 0.512(18) 1 calc R . P A 1
H31B H -0.1441 0.0297 0.4736 0.049 Uiso 0.512(18) 1 calc R . P A 1
H31C H -0.1196 0.0520 0.4785 0.049 Uiso 0.488(18) 1 calc R . P A 2
H31D H -0.1327 -0.0501 0.5123 0.049 Uiso 0.488(18) 1 calc R . P A 2
C30A C 0.0044(13) 0.1273(10) 0.6049(5) 0.031(3) Uani 0.512(18) 1 d . U P A 1
H30C H -0.0039 0.1075 0.6625 0.037 Uiso 0.512(18) 1 calc R . P A 1
H30D H 0.1123 0.1320 0.6016 0.037 Uiso 0.512(18) 1 calc R . P A 1
O6 O 0.1830(4) 0.3978(3) 0.3064(2) 0.0664(10) Uani 1 1 d . . . . .
N4 N 0.1823(4) 0.2182(3) 0.2669(3) 0.0498(10) Uani 1 1 d . . . . .
C32 C 0.2255(6) 0.1282(4) 0.2951(4) 0.0697(16) Uani 1 1 d . . . . .
H32A H 0.1358 0.0792 0.2904 0.104 Uiso 1 1 calc GR . . . .
H32B H 0.2790 0.1528 0.3600 0.104 Uiso 1 1 calc GR . . . .
H32C H 0.2908 0.0918 0.2540 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.0890(5) 0.1966(3) 0.1761(3) 0.0542(13) Uani 1 1 d . . . . .
H33A H -0.0131 0.1690 0.1788 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.1291 0.1440 0.1292 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.0877 0.2621 0.1589 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.2216(6) 0.3175(4) 0.3225(3) 0.0599(14) Uani 1 1 d . . . . .
H34 H 0.2858 0.3274 0.3805 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.124(3) . ?
Mn1 O3 2.144(2) 1_556 ?
Mn1 O5 2.227(3) . ?
Mn1 N1 2.271(4) . ?
Mn1 N2 2.404(4) . ?
Mn1 N3 2.257(3) . ?
Si1 C5 1.877(5) . ?
Si1 C8 1.881(4) . ?
Si1 C9 1.855(5) . ?
Si1 C10 1.884(4) . ?
O1 C1 1.278(5) . ?
O2 C1 1.258(4) . ?
O3 Mn1 2.144(2) 1_554 ?
O3 C16 1.267(4) . ?
O4 C16 1.252(4) . ?
N1 C17 1.346(6) . ?
N1 C21 1.351(5) . ?
N2 C29A 1.675(10) . ?
N2 C22 1.466(8) . ?
N2 C23 1.471(7) . ?
N2 C29 1.516(8) . ?
N3 C24 1.346(5) . ?
N3 C28 1.340(5) . ?
C1 C2 1.503(6) . ?
C29A C30A 0.929(11) . ?
C2 C3 1.389(6) . ?
C2 C7 1.384(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.414(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.390(6) . ?
C10 C11 1.393(5) . ?
C10 C15 1.411(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.377(5) . ?
C13 C16 1.519(5) . ?
C14 C15 1.388(5) . ?
C17 C18 1.382(7) . ?
C18 C19 1.389(6) . ?
C19 C20 1.367(8) . ?
C20 C21 1.390(8) . ?
C21 C22 1.517(8) . ?
C23 C24 1.510(6) . ?
C24 C25 1.386(5) . ?
C25 C26 1.370(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.384(5) . ?
C29 C30 1.361(11) . ?
C30 C31 1.441(9) . ?
C31 C31 1.493(8) 2_556 ?
C31 C30A 1.654(11) . ?
O6 C34 1.231(5) . ?
N4 C32 1.448(5) . ?
N4 C33 1.446(5) . ?
N4 C34 1.331(6) . ?

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 O3 106.99(10) . 1_556 ?
O1 Mn1 O5 87.88(11) . . ?
O1 Mn1 N1 158.68(12) . . ?
O1 Mn1 N2 91.35(17) . . ?
O1 Mn1 N3 86.09(11) . . ?
O3 Mn1 O5 91.40(9) 1_556 . ?
O3 Mn1 N1 93.29(12) 1_556 . ?
O3 Mn1 N2 152.21(15) 1_556 . ?
O3 Mn1 N3 87.66(10) 1_556 . ?
O5 Mn1 N1 85.08(12) . . ?
O5 Mn1 N2 110.38(11) . . ?
O5 Mn1 N3 173.35(13) . . ?
N1 Mn1 N2 72.44(18) . . ?
N3 Mn1 N1 101.54(12) . . ?
N3 Mn1 N2 72.62(12) . . ?
C5 Si1 C8 107.9(2) . . ?
C5 Si1 C10 109.97(19) . . ?
C8 Si1 C10 107.55(19) . . ?
C9 Si1 C5 110.2(2) . . ?
C9 Si1 C8 111.2(2) . . ?
C9 Si1 C10 110.02(18) . . ?
C1 O1 Mn1 131.8(3) . . ?
C16 O3 Mn1 129.4(2) . 1_554 ?
C17 N1 Mn1 122.6(3) . . ?
C17 N1 C21 117.6(4) . . ?
C21 N1 Mn1 119.1(4) . . ?
C29A N2 Mn1 107.7(4) . . ?
C22 N2 Mn1 108.1(3) . . ?
C22 N2 C29A 129.5(5) . . ?
C22 N2 C23 109.2(4) . . ?
C22 N2 C29 89.0(5) . . ?
C23 N2 Mn1 104.7(3) . . ?
C23 N2 C29A 94.6(5) . . ?
C23 N2 C29 126.2(5) . . ?
C29 N2 Mn1 117.2(3) . . ?
C24 N3 Mn1 117.3(2) . . ?
C28 N3 Mn1 124.4(2) . . ?
C28 N3 C24 118.2(3) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 118.2(4) . . ?
C30A C29A N2 124.0(9) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.9(4) . . ?
C7 C2 C3 118.4(5) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 Si1 119.7(3) . . ?
C6 C5 Si1 123.2(4) . . ?
C6 C5 C4 117.0(5) . . ?
C7 C6 C5 121.2(4) . . ?
C2 C7 C6 121.1(4) . . ?
C11 C10 Si1 121.1(3) . . ?
C11 C10 C15 117.1(3) . . ?
C15 C10 Si1 121.8(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 120.9(3) . . ?
C12 C13 C16 119.8(3) . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 C16 121.1(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C15 C10 121.8(4) . . ?
O3 C16 C13 117.1(3) . . ?
O4 C16 O3 125.4(3) . . ?
O4 C16 C13 117.6(3) . . ?
N1 C17 C18 123.4(4) . . ?
C17 C18 C19 118.4(5) . . ?
C20 C19 C18 118.8(5) . . ?
C19 C20 C21 120.1(4) . . ?
N1 C21 C20 121.7(5) . . ?
N1 C21 C22 115.1(5) . . ?
C20 C21 C22 123.1(4) . . ?
N2 C22 C21 112.1(4) . . ?
N2 C23 C24 111.8(4) . . ?
N3 C24 C23 116.3(3) . . ?
N3 C24 C25 122.3(4) . . ?
C25 C24 C23 121.3(4) . . ?
C26 C25 C24 118.8(4) . . ?
C25 C26 C27 119.7(4) . . ?
C28 C27 C26 118.2(4) . . ?
N3 C28 C27 122.7(4) . . ?
C30 C29 N2 127.0(8) . . ?
C29 C30 C31 138.4(8) . . ?
C30 C31 C31 127.0(7) . 2_556 ?
C31 C31 C30A 102.2(5) 2_556 . ?
C29A C30A C31 137.6(8) . . ?
C33 N4 C32 117.5(4) . . ?
C34 N4 C32 122.3(4) . . ?
C34 N4 C33 120.2(4) . . ?
O6 C34 N4 126.5(4) . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2040527'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H60 Mn2 N6 O8 Si2, 2(C H4 O), 2(C0.5 H2 O0.5)'
_chemical_formula_sum            'C67 H72 Mn2 N6 O11 Si2'
_chemical_formula_weight         1303.35
_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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.443(4)
_cell_length_b                   14.253(2)
_cell_length_c                   15.491(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.570(4)
_cell_angle_gamma                90
_cell_volume                     6410.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0696 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.8846. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43752
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4480
_reflns_number_total             5684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+29.2717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1581
_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, All O(H) groups
2. Others
 Fixed Sof: O6(0.5) H6A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.35874(2) 0.97721(4) 0.26250(4) 0.02779(19) Uani 1 1 d . . . . .
Si1 Si 0.43131(4) 0.47396(8) 0.59697(7) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.39854(18) 0.8903(2) 0.3638(2) 0.0783(14) Uani 1 1 d . . . . .
O2 O 0.35387(12) 0.7978(3) 0.2756(3) 0.0724(13) Uani 1 1 d . . . . .
O3 O 0.39391(11) 0.1084(2) 0.3030(2) 0.0476(8) Uani 1 1 d . . . . .
O4 O 0.33924(12) 0.0737(2) 0.3785(2) 0.0572(9) Uani 1 1 d . . . . .
N1 N 0.40389(10) 0.9432(2) 0.1641(2) 0.0306(7) Uani 1 1 d . . . . .
N2 N 0.32776(10) 1.0595(2) 0.12815(19) 0.0225(7) Uani 1 1 d . . . . .
N3 N 0.28380(10) 0.9469(2) 0.2311(2) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.38213(19) 0.8116(4) 0.3441(3) 0.0497(13) Uani 1 1 d . . . . .
C2 C 0.39641(13) 0.7301(3) 0.4057(3) 0.0299(9) Uani 1 1 d . . . . .
C3 C 0.37794(13) 0.6423(3) 0.3848(2) 0.0296(9) Uani 1 1 d . . . . .
H3 H 0.3576 0.6330 0.3311 0.035 Uiso 1 1 calc R . . . .
C4 C 0.38904(12) 0.5683(3) 0.4417(2) 0.0244(8) Uani 1 1 d . . . . .
H4 H 0.3763 0.5082 0.4258 0.029 Uiso 1 1 calc R . . . .
C5 C 0.41836(12) 0.5785(2) 0.5219(2) 0.0213(8) Uani 1 1 d . . . . .
C6 C 0.43665(12) 0.6679(3) 0.5424(2) 0.0259(8) Uani 1 1 d . . . . .
H6 H 0.4565 0.6779 0.5966 0.031 Uiso 1 1 calc R . . . .
C7 C 0.42615(13) 0.7425(3) 0.4844(3) 0.0303(9) Uani 1 1 d . . . . .
H7 H 0.4395 0.8024 0.4988 0.036 Uiso 1 1 calc R . . . .
C8 C 0.49483(13) 0.4648(3) 0.6346(3) 0.0353(10) Uani 1 1 d . . . . .
H8A H 0.5061 0.5225 0.6654 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.5103 0.4558 0.5839 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.5014 0.4112 0.6744 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.39944(16) 0.4860(4) 0.6913(3) 0.0463(12) Uani 1 1 d . . . . .
H9A H 0.4077 0.4338 0.7321 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.3662 0.4848 0.6696 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.4078 0.5455 0.7214 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.41194(13) 0.3669(3) 0.5295(3) 0.0302(9) Uani 1 1 d . . . . .
C11 C 0.43595(14) 0.3406(3) 0.4625(3) 0.0352(10) Uani 1 1 d . . . . .
H11 H 0.4620 0.3762 0.4534 0.042 Uiso 1 1 calc R . . . .
C12 C 0.42277(14) 0.2642(3) 0.4091(3) 0.0377(10) Uani 1 1 d . . . . .
H12 H 0.4398 0.2482 0.3643 0.045 Uiso 1 1 calc R . . . .
C13 C 0.38465(14) 0.2107(3) 0.4205(3) 0.0374(10) Uani 1 1 d . . . . .
C14 C 0.36048(15) 0.2357(3) 0.4869(3) 0.0436(11) Uani 1 1 d . . . . .
H14 H 0.3345 0.1998 0.4957 0.052 Uiso 1 1 calc R . . . .
C15 C 0.37376(14) 0.3122(3) 0.5403(3) 0.0384(10) Uani 1 1 d . . . . .
H15 H 0.3566 0.3279 0.5851 0.046 Uiso 1 1 calc R . . . .
C16 C 0.37138(17) 0.1261(3) 0.3642(3) 0.0452(12) Uani 1 1 d . . . . .
C17 C 0.43632(13) 0.8753(3) 0.1769(3) 0.0381(10) Uani 1 1 d . . . . .
H17 H 0.4378 0.8364 0.2271 0.046 Uiso 1 1 calc R . . . .
C18 C 0.46728(13) 0.8595(3) 0.1211(3) 0.0381(10) Uani 1 1 d . . . . .
H18 H 0.4899 0.8117 0.1331 0.046 Uiso 1 1 calc R . . . .
C19 C 0.46473(13) 0.9147(3) 0.0475(3) 0.0337(9) Uani 1 1 d . . . . .
H19 H 0.4859 0.9060 0.0081 0.040 Uiso 1 1 calc R . . . .
C20 C 0.43093(12) 0.9828(3) 0.0318(3) 0.0282(8) Uani 1 1 d . . . . .
H20 H 0.4281 1.0205 -0.0194 0.034 Uiso 1 1 calc R . . . .
C21 C 0.40112(12) 0.9956(2) 0.0916(2) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.36573(12) 1.0747(3) 0.0790(2) 0.0258(8) Uani 1 1 d . . . . .
H22A H 0.3813 1.1345 0.0982 0.031 Uiso 1 1 calc R . . . .
H22B H 0.3530 1.0804 0.0160 0.031 Uiso 1 1 calc R . . . .
C23 C 0.29435(12) 0.9907(2) 0.0848(2) 0.0242(8) Uani 1 1 d . . . . .
H23A H 0.3110 0.9372 0.0639 0.029 Uiso 1 1 calc R . . . .
H23B H 0.2753 1.0202 0.0333 0.029 Uiso 1 1 calc R . . . .
C24 C 0.26348(12) 0.9552(2) 0.1468(2) 0.0239(8) Uani 1 1 d . . . . .
C25 C 0.21770(12) 0.9307(3) 0.1195(3) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.2042 0.9365 0.0596 0.034 Uiso 1 1 calc R . . . .
C26 C 0.19204(13) 0.8980(3) 0.1799(3) 0.0333(9) Uani 1 1 d . . . . .
H26 H 0.1607 0.8810 0.1621 0.040 Uiso 1 1 calc R . . . .
C27 C 0.21245(14) 0.8901(3) 0.2666(3) 0.0332(9) Uani 1 1 d . . . . .
H27 H 0.1954 0.8683 0.3095 0.040 Uiso 1 1 calc R . . . .
C28 C 0.25846(14) 0.9149(3) 0.2894(3) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.2727 0.9089 0.3488 0.038 Uiso 1 1 calc R . . . .
C29 C 0.30529(12) 1.1496(2) 0.1472(2) 0.0233(8) Uani 1 1 d . . . . .
H29A H 0.3297 1.1927 0.1756 0.028 Uiso 1 1 calc R . . . .
H29B H 0.2848 1.1364 0.1904 0.028 Uiso 1 1 calc R . . . .
C30 C 0.27703(12) 1.2013(2) 0.0699(2) 0.0200(7) Uani 1 1 d . . . . .
C31 C 0.22926(12) 1.1901(2) 0.0513(2) 0.0240(8) Uani 1 1 d . . . . .
H31 H 0.2147 1.1490 0.0865 0.029 Uiso 1 1 calc R . . . .
C32 C 0.20259(12) 1.2374(2) -0.0176(2) 0.0220(8) Uani 1 1 d . . . . .
H32 H 0.1702 1.2279 -0.0290 0.026 Uiso 1 1 calc R . . . .
O5 O 0.2841(3) 0.6592(5) 0.1936(6) 0.191(4) Uani 1 1 d . . . . .
H5 H 0.2994 0.7088 0.1923 0.286 Uiso 1 1 calc GR . . . .
C33 C 0.2580(2) 0.6428(9) 0.1107(7) 0.161(6) Uani 1 1 d . . . . .
H33A H 0.2293 0.6106 0.1173 0.242 Uiso 1 1 calc GR . . . .
H33B H 0.2757 0.6036 0.0763 0.242 Uiso 1 1 calc GR . . . .
H33C H 0.2507 0.7028 0.0807 0.242 Uiso 1 1 calc GR . . . .
O6 O 0.4695(2) 0.1745(5) 0.2164(5) 0.0573(18) Uani 0.5 1 d . . . . .
H6A H 0.4448 0.1670 0.2363 0.086 Uiso 0.5 1 calc GR . . . .
C34 C 0.5000 0.1086(6) 0.2500 0.073(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.182(4) . ?
Mn1 O3 2.179(3) 1_565 ?
Mn1 O4 2.408(4) 1_565 ?
Mn1 N1 2.236(3) . ?
Mn1 N2 2.430(3) . ?
Mn1 N3 2.221(3) . ?
Mn1 C16 2.632(5) 1_565 ?
Si1 C5 1.889(4) . ?
Si1 C8 1.869(4) . ?
Si1 C9 1.870(4) . ?
Si1 C10 1.883(4) . ?
O1 C1 1.239(6) . ?
O2 C1 1.250(6) . ?
O3 Mn1 2.178(3) 1_545 ?
O3 C16 1.269(6) . ?
O4 Mn1 2.408(4) 1_545 ?
O4 C16 1.254(6) . ?
N1 C17 1.351(5) . ?
N1 C21 1.339(5) . ?
N2 C22 1.469(4) . ?
N2 C23 1.470(5) . ?
N2 C29 1.497(5) . ?
N3 C24 1.348(5) . ?
N3 C28 1.343(5) . ?
C1 C2 1.518(6) . ?
C2 C3 1.380(6) . ?
C2 C7 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.399(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.401(6) . ?
C10 C15 1.401(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
C13 C14 1.390(6) . ?
C13 C16 1.501(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9500 . ?
C16 Mn1 2.632(5) 1_545 ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 C22 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(5) . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(5) . ?
C30 C31 1.397(5) . ?
C30 C32 1.394(5) 7_575 ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 C30 1.394(5) 7_575 ?
C32 H32 0.9500 . ?
O5 H5 0.8400 . ?
O5 C33 1.402(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O6 H6A 0.8400 . ?
O6 C34 1.343(9) . ?
C34 O6 1.343(9) 2_655 ?

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 O4 87.34(12) . 1_565 ?
O1 Mn1 N1 93.33(13) . . ?
O1 Mn1 N2 165.98(13) . . ?
O1 Mn1 N3 116.24(15) . . ?
O1 Mn1 C16 91.25(13) . 1_565 ?
O3 Mn1 O1 96.19(14) 1_565 . ?
O3 Mn1 O4 57.02(12) 1_565 1_565 ?
O3 Mn1 N1 94.27(13) 1_565 . ?
O3 Mn1 N2 85.71(11) 1_565 . ?
O3 Mn1 N3 129.57(12) 1_565 . ?
O3 Mn1 C16 28.67(14) 1_565 1_565 ?
O4 Mn1 N2 105.16(11) 1_565 . ?
O4 Mn1 C16 28.37(14) 1_565 1_565 ?
N1 Mn1 O4 151.11(12) . 1_565 ?
N1 Mn1 N2 72.66(11) . . ?
N1 Mn1 C16 122.82(15) . 1_565 ?
N2 Mn1 C16 96.85(12) . 1_565 ?
N3 Mn1 O4 85.57(11) . 1_565 ?
N3 Mn1 N1 119.35(12) . . ?
N3 Mn1 N2 71.86(10) . . ?
N3 Mn1 C16 108.91(14) . 1_565 ?
C8 Si1 C5 109.66(17) . . ?
C8 Si1 C9 111.6(2) . . ?
C8 Si1 C10 108.14(18) . . ?
C9 Si1 C5 109.40(18) . . ?
C9 Si1 C10 111.2(2) . . ?
C10 Si1 C5 106.63(16) . . ?
C1 O1 Mn1 101.3(3) . . ?
C16 O3 Mn1 95.9(3) . 1_545 ?
C16 O4 Mn1 85.8(3) . 1_545 ?
C17 N1 Mn1 122.8(3) . . ?
C21 N1 Mn1 119.3(2) . . ?
C21 N1 C17 117.8(3) . . ?
C22 N2 Mn1 107.8(2) . . ?
C22 N2 C23 111.8(3) . . ?
C22 N2 C29 112.0(3) . . ?
C23 N2 Mn1 101.4(2) . . ?
C23 N2 C29 112.2(3) . . ?
C29 N2 Mn1 111.1(2) . . ?
C24 N3 Mn1 117.4(2) . . ?
C28 N3 Mn1 124.2(3) . . ?
C28 N3 C24 118.3(3) . . ?
O1 C1 O2 121.9(5) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 C2 119.3(5) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 119.2(4) . . ?
C7 C2 C1 121.5(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 Si1 119.8(3) . . ?
C4 C5 C6 117.0(3) . . ?
C6 C5 Si1 123.2(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 119.0(3) . . ?
C15 C10 Si1 124.1(3) . . ?
C15 C10 C11 116.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 120.2(4) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 C16 121.3(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
O3 C16 Mn1 55.4(2) . 1_545 ?
O3 C16 C13 118.4(4) . . ?
O4 C16 Mn1 65.8(3) . 1_545 ?
O4 C16 O3 121.2(4) . . ?
O4 C16 C13 120.4(5) . . ?
C13 C16 Mn1 172.9(4) . 1_545 ?
N1 C17 H17 118.3 . . ?
N1 C17 C18 123.4(4) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 121.9(3) . . ?
N1 C21 C22 117.7(3) . . ?
C20 C21 C22 120.3(3) . . ?
N2 C22 C21 112.7(3) . . ?
N2 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N2 C23 H23A 109.4 . . ?
N2 C23 H23B 109.4 . . ?
N2 C23 C24 111.1(3) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N3 C24 C23 115.3(3) . . ?
N3 C24 C25 121.7(3) . . ?
C25 C24 C23 123.0(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
N3 C28 C27 122.9(4) . . ?
N3 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N2 C29 H29A 108.0 . . ?
N2 C29 H29B 108.0 . . ?
N2 C29 C30 117.4(3) . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
C31 C30 C29 120.3(3) . . ?
C32 C30 C29 121.8(3) 7_575 . ?
C32 C30 C31 117.9(3) 7_575 . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C32 H32 119.7 7_575 . ?
C31 C32 C30 120.5(3) . 7_575 ?
C31 C32 H32 119.7 . . ?
C33 O5 H5 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O6 H6A 109.5 . . ?
O6 C34 O6 91.4(9) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT232_3                   
;
PROBLEM: Hirshfeld Test Diff (M-X)
RESPONSE: There is no disorder found for this atom.
;
_vrf_PLAT315_3                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).
RESPONSE: We could not add hydrogens on the carbon atom of
lattice methanol molecule.
;
_vrf_PLAT041_3                   
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: We could not add hydrogens on the carbon atom of
lattice methanol molecule which have been added to the final formula
and the molecular weight has been updated accordingly.
;
_vrf_PLAT043_3                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 3.01 Check
RESPONSE: We could not add hydrogens on the carbon atom of
lattice methanol molecule which have been added to the final formula
and the molecular weight has been updated accordingly.
;
_vrf_PLAT068_3                   
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: We could not add hydrogens on the carbon atom of lattice
methanol molecule which have been added to the formula and final F000
has been updated accordingly.
;
_vrf_PLAT241_3                   
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O1 Check
RESPONSE: ...
;
_vrf_PLAT242_3                   
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Mn1 Check
RESPONSE: ...
;
_vrf_PLAT260_3                   
;
PROBLEM: Large Average Ueq of Residue Including O5 0.176 Check
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2040528'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Mn N3 O5'
_chemical_formula_sum            'C28 H24 Mn N3 O5'
_chemical_formula_weight         537.44
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7464(17)
_cell_length_b                   11.1242(14)
_cell_length_c                   15.5064(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.587(2)
_cell_angle_gamma                90
_cell_volume                     2344.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0505 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.9387. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31311
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.286
_diffrn_reflns_theta_min         1.498
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3730
_reflns_number_total             4237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.050
_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)+(0.0327P)²+3.2377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C17(H17), C16(H16), C15(H15), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Fitted hexagon refined as free rotating group:
 C19(C18,C17,C16,C15,N1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28698(2) 0.74566(3) 0.58531(2) 0.01207(10) Uani 1 1 d . . . . .
O1 O 0.15370(11) 0.68597(15) 0.63113(10) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.20038(11) 0.85430(15) 0.70040(10) 0.0271(4) Uani 1 1 d . . . . .
O3 O -0.16597(10) 0.71278(14) 0.88814(9) 0.0165(3) Uani 1 1 d . . . . .
O4 O 0.40375(10) 0.64155(13) 0.67399(10) 0.0208(3) Uani 1 1 d . . . . .
O5 O 0.41551(10) 0.83867(13) 0.66766(9) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.38688(12) 0.75275(15) 0.46826(11) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.26248(12) 0.57261(16) 0.50232(11) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.14435(15) 0.7660(2) 0.68809(14) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.06288(14) 0.75070(18) 0.74152(13) 0.0141(4) Uani 1 1 d . . . . .
C3 C -0.00721(15) 0.66094(19) 0.72138(13) 0.0170(4) Uani 1 1 d . . . . .
H3 H -0.0022 0.6079 0.6742 0.020 Uiso 1 1 calc R . . . .
C4 C -0.08441(15) 0.64742(19) 0.76901(14) 0.0169(4) Uani 1 1 d . . . . .
H4 H -0.1322 0.5861 0.7545 0.020 Uiso 1 1 calc R . . . .
C5 C -0.09056(14) 0.72466(18) 0.83784(13) 0.0136(4) Uani 1 1 d . . . . .
C6 C -0.01974(15) 0.81231(19) 0.86111(13) 0.0166(4) Uani 1 1 d . . . . .
H6 H -0.0234 0.8630 0.9099 0.020 Uiso 1 1 calc R . . . .
C7 C 0.05662(14) 0.82525(19) 0.81232(13) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.1050 0.8857 0.8275 0.020 Uiso 1 1 calc R . . . .
C8 C 0.73846(14) 0.71872(19) 0.84153(12) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.70021(15) 0.82973(19) 0.81404(13) 0.0162(4) Uani 1 1 d . . . . .
H9 H 0.7383 0.9005 0.8266 0.019 Uiso 1 1 calc R . . . .
C10 C 0.60559(15) 0.83677(19) 0.76800(13) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.5790 0.9126 0.7487 0.019 Uiso 1 1 calc R . . . .
C11 C 0.54940(14) 0.73263(18) 0.75008(12) 0.0130(4) Uani 1 1 d . . . . .
C12 C 0.58840(14) 0.62253(19) 0.78102(13) 0.0144(4) Uani 1 1 d . . . . .
H12 H 0.5497 0.5518 0.7709 0.017 Uiso 1 1 calc R . . . .
C13 C 0.68351(14) 0.61487(19) 0.82662(13) 0.0152(4) Uani 1 1 d . . . . .
H13 H 0.7101 0.5395 0.8471 0.018 Uiso 1 1 calc R . . . .
C14 C 0.44969(14) 0.73833(18) 0.69482(12) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.24815(8) 0.88060(10) 0.40455(7) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.20846(10) 0.96242(12) 0.34116(6) 0.0208(5) Uani 1 1 d G . . . .
H18 H 0.2296 0.9623 0.2856 0.025 Uiso 1 1 calc R . . . .
C17 C 0.13782(10) 1.04437(11) 0.35912(8) 0.0246(5) Uani 1 1 d G . . . .
H17 H 0.1107 1.1003 0.3158 0.029 Uiso 1 1 calc R . . . .
C16 C 0.10688(9) 1.04449(11) 0.44046(9) 0.0224(5) Uani 1 1 d G . . . .
H16 H 0.0586 1.1005 0.4527 0.027 Uiso 1 1 calc R . . . .
C15 C 0.14657(9) 0.96267(12) 0.50385(6) 0.0188(5) Uani 1 1 d G . . . .
H15 H 0.1254 0.9628 0.5594 0.023 Uiso 1 1 calc R . . . .
N1 N 0.21721(8) 0.88073(10) 0.48589(7) 0.0144(4) Uani 1 1 d G . . . .
C20 C 0.32024(15) 0.78888(19) 0.38839(13) 0.0172(4) Uani 1 1 d . . . . .
H20A H 0.3602 0.8205 0.3453 0.021 Uiso 1 1 calc R . . . .
H20B H 0.2847 0.7170 0.3626 0.021 Uiso 1 1 calc R . . . .
C21 C 0.41905(15) 0.6279(2) 0.45964(15) 0.0198(5) Uani 1 1 d . . . . .
H21A H 0.4707 0.6081 0.5092 0.024 Uiso 1 1 calc R . . . .
H21B H 0.4480 0.6196 0.4052 0.024 Uiso 1 1 calc R . . . .
C22 C 0.33524(15) 0.54076(19) 0.45797(13) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.33474(17) 0.4323(2) 0.41372(14) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.3872 0.4121 0.3829 0.028 Uiso 1 1 calc R . . . .
C24 C 0.25687(19) 0.3540(2) 0.41515(15) 0.0278(5) Uani 1 1 d . . . . .
H24 H 0.2553 0.2789 0.3858 0.033 Uiso 1 1 calc R . . . .
C25 C 0.18143(18) 0.3868(2) 0.45987(14) 0.0255(5) Uani 1 1 d . . . . .
H25 H 0.1268 0.3350 0.4614 0.031 Uiso 1 1 calc R . . . .
C26 C 0.18672(16) 0.4958(2) 0.50230(13) 0.0196(5) Uani 1 1 d . . . . .
H26 H 0.1346 0.5179 0.5330 0.024 Uiso 1 1 calc R . . . .
C27 C 0.47547(15) 0.8309(2) 0.48260(14) 0.0179(4) Uani 1 1 d . . . . .
H27A H 0.5142 0.8176 0.4345 0.021 Uiso 1 1 calc R . . . .
H27B H 0.5169 0.8064 0.5376 0.021 Uiso 1 1 calc R . . . .
C28 C 0.45267(15) 0.96426(19) 0.48751(14) 0.0181(5) Uani 1 1 d . . . . .
H28A H 0.4084 0.9778 0.5314 0.022 Uiso 1 1 calc R . . . .
H28B H 0.4186 0.9922 0.4303 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1659(16) . ?
Mn1 O4 2.2693(15) . ?
Mn1 O5 2.2692(14) . ?
Mn1 N2 2.4352(17) . ?
Mn1 N3 2.3121(18) . ?
Mn1 N1 2.2611 . ?
O1 C1 1.274(3) . ?
O2 C1 1.245(3) . ?
O3 C5 1.393(2) . ?
O3 C8 1.403(2) 1_455 ?
O4 C14 1.265(3) . ?
O5 C14 1.259(2) . ?
N2 C20 1.482(3) . ?
N2 C21 1.470(3) . ?
N2 C27 1.485(3) . ?
N3 C22 1.343(3) . ?
N3 C26 1.347(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C8 O3 1.403(2) 1_655 ?
C8 C9 1.384(3) . ?
C8 C13 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C12 1.393(3) . ?
C11 C14 1.505(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C19 C18 1.3900 . ?
C19 N1 1.3900 . ?
C19 C20 1.470(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 N1 1.3900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(3) . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(3) . ?
C28 C28 1.525(4) 3_676 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 101.61(6) . . ?
O1 Mn1 O5 125.51(6) . . ?
O1 Mn1 N2 148.56(6) . . ?
O1 Mn1 N3 82.37(6) . . ?
O1 Mn1 N1 97.69(5) . . ?
O4 Mn1 N2 92.39(6) . . ?
O4 Mn1 N3 86.76(6) . . ?
O5 Mn1 O4 58.05(5) . . ?
O5 Mn1 N2 85.77(5) . . ?
O5 Mn1 N3 136.83(6) . . ?
N3 Mn1 N2 70.35(6) . . ?
N1 Mn1 O4 160.38(5) . . ?
N1 Mn1 O5 107.22(5) . . ?
N1 Mn1 N2 72.50(5) . . ?
N1 Mn1 N3 99.33(5) . . ?
C1 O1 Mn1 101.02(13) . . ?
C5 O3 C8 115.14(14) . 1_455 ?
C14 O4 Mn1 90.07(12) . . ?
C14 O5 Mn1 90.25(12) . . ?
C20 N2 Mn1 106.54(12) . . ?
C20 N2 C27 110.92(16) . . ?
C21 N2 Mn1 104.35(12) . . ?
C21 N2 C20 109.70(16) . . ?
C21 N2 C27 108.38(16) . . ?
C27 N2 Mn1 116.64(12) . . ?
C22 N3 Mn1 116.54(13) . . ?
C22 N3 C26 117.87(19) . . ?
C26 N3 Mn1 125.21(14) . . ?
O1 C1 C2 117.72(19) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 120.0(2) . . ?
C3 C2 C1 120.47(19) . . ?
C7 C2 C1 120.59(19) . . ?
C7 C2 C3 118.94(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.15(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.88(19) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 O3 120.63(18) . . ?
C4 C5 C6 121.08(18) . . ?
C6 C5 O3 118.23(18) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.28(19) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.62(19) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 O3 118.95(18) . 1_655 ?
C13 C8 O3 119.58(18) . 1_655 ?
C13 C8 C9 121.44(18) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.47(19) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.18(19) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 120.50(18) . . ?
C12 C11 C10 119.18(18) . . ?
C12 C11 C14 120.26(18) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.82(19) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.84(19) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O4 C14 C11 119.12(18) . . ?
O5 C14 O4 121.46(18) . . ?
O5 C14 C11 119.37(18) . . ?
C18 C19 N1 120.0 . . ?
C18 C19 C20 122.52(11) . . ?
N1 C19 C20 117.44(11) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
N1 C15 C16 120.0 . . ?
N1 C15 H15 120.0 . . ?
C19 N1 Mn1 117.51(6) . . ?
C15 N1 Mn1 122.49(6) . . ?
C15 N1 C19 120.0 . . ?
N2 C20 H20A 108.9 . . ?
N2 C20 H20B 108.9 . . ?
C19 C20 N2 113.22(16) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N2 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
N2 C21 C22 111.76(17) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N3 C22 C21 116.65(18) . . ?
N3 C22 C23 122.2(2) . . ?
C23 C22 C21 121.10(19) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
N3 C26 C25 123.0(2) . . ?
N3 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N2 C27 H27A 108.7 . . ?
N2 C27 H27B 108.7 . . ?
N2 C27 C28 114.07(17) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 C28 110.3(2) . 3_676 ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C28 C28 H28A 109.6 3_676 . ?
C28 C28 H28B 109.6 3_676 . ?
H28A C28 H28B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 4.7(2) . . . . ?
Mn1 O1 C1 C2 -175.01(14) . . . . ?
Mn1 O4 C14 O5 4.16(19) . . . . ?
Mn1 O4 C14 C11 -173.13(15) . . . . ?
Mn1 O5 C14 O4 -4.16(19) . . . . ?
Mn1 O5 C14 C11 173.13(15) . . . . ?
Mn1 N2 C20 C19 38.82(18) . . . . ?
Mn1 N2 C21 C22 46.78(19) . . . . ?
Mn1 N2 C27 C28 -66.0(2) . . . . ?
Mn1 N3 C22 C21 -6.4(2) . . . . ?
Mn1 N3 C22 C23 172.63(16) . . . . ?
Mn1 N3 C26 C25 -171.96(16) . . . . ?
O1 C1 C2 C3 -8.2(3) . . . . ?
O1 C1 C2 C7 171.29(19) . . . . ?
O2 C1 C2 C3 172.13(19) . . . . ?
O2 C1 C2 C7 -8.4(3) . . . . ?
O3 C5 C6 C7 179.51(17) . . . . ?
O3 C8 C9 C10 -179.87(17) 1_655 . . . ?
O3 C8 C13 C12 179.35(17) 1_655 . . . ?
N2 C21 C22 N3 -29.9(3) . . . . ?
N2 C21 C22 C23 151.05(19) . . . . ?
N2 C27 C28 C28 173.6(2) . . . 3_676 ?
N3 C22 C23 C24 0.0(3) . . . . ?
C1 C2 C3 C4 -178.50(19) . . . . ?
C1 C2 C7 C6 179.03(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
C3 C4 C5 O3 -178.93(18) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 C7 2.3(3) . . . . ?
C5 C6 C7 C2 -0.6(3) . . . . ?
C7 C2 C3 C4 2.0(3) . . . . ?
C8 O3 C5 C4 -57.0(2) 1_455 . . . ?
C8 O3 C5 C6 125.8(2) 1_455 . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C8 C13 C12 1.6(3) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C9 C10 C11 C14 -175.63(18) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
C10 C11 C14 O4 174.53(18) . . . . ?
C10 C11 C14 O5 -2.8(3) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C12 C11 C14 O4 -2.9(3) . . . . ?
C12 C11 C14 O5 179.79(18) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C14 C11 C12 C13 175.12(18) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C19 N1 Mn1 -179.40(8) . . . . ?
C18 C19 N1 C15 0.0 . . . . ?
C18 C19 C20 N2 152.14(12) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 N1 0.0 . . . . ?
C16 C15 N1 Mn1 179.37(9) . . . . ?
C16 C15 N1 C19 0.0 . . . . ?
N1 C19 C18 C17 0.0 . . . . ?
N1 C19 C20 N2 -30.2(2) . . . . ?
C20 N2 C21 C22 -67.0(2) . . . . ?
C20 N2 C27 C28 56.2(2) . . . . ?
C20 C19 C18 C17 177.63(15) . . . . ?
C20 C19 N1 Mn1 2.85(13) . . . . ?
C20 C19 N1 C15 -177.75(14) . . . . ?
C21 N2 C20 C19 151.22(16) . . . . ?
C21 N2 C27 C28 176.67(17) . . . . ?
C21 C22 C23 C24 178.9(2) . . . . ?
C22 N3 C26 C25 0.7(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 N3 0.0(3) . . . . ?
C26 N3 C22 C21 -179.63(18) . . . . ?
C26 N3 C22 C23 -0.6(3) . . . . ?
C27 N2 C20 C19 -89.08(19) . . . . ?
C27 N2 C21 C22 171.72(17) . . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2040529'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 Mn N3 O6'
_chemical_formula_sum            'C29 H28 Mn N3 O6'
_chemical_formula_weight         569.48
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.181(3)
_cell_length_b                   9.845(3)
_cell_length_c                   17.095(6)
_cell_angle_alpha                94.855(6)
_cell_angle_beta                 102.083(6)
_cell_angle_gamma                115.960(5)
_cell_volume                     1331.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0624 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.9270. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4326
_reflns_number_total             4734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.027
_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)+(0.0286P)²+0.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.82984(3) 0.87360(3) 0.68808(2) 0.02725(8) Uani 1 1 d . . . . .
O1 O 0.89711(16) 0.73851(15) 0.76273(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.96346(19) 0.61172(16) 0.67539(8) 0.0565(4) Uani 1 1 d . . . . .
O3 O 1.25550(15) 0.46617(13) 1.00975(7) 0.0464(3) Uani 1 1 d . . . . .
O4 O 1.06608(14) 1.06327(15) 0.74165(7) 0.0485(3) Uani 1 1 d . . . . .
O5 O 1.22471(17) 1.07579(17) 0.65784(8) 0.0600(4) Uani 1 1 d . . . . .
O6 O 0.92762(16) 0.81599(17) 0.58874(7) 0.0395(3) Uani 1 1 d . . . . .
H6A H 1.021(3) 0.894(3) 0.6027(15) 0.074(8) Uiso 1 1 d . . . . .
H6B H 0.945(3) 0.741(3) 0.6071(15) 0.082(8) Uiso 1 1 d . . . . .
N1 N 0.75746(16) 1.03082(15) 0.61853(8) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.67083(16) 0.94671(15) 0.75719(7) 0.0305(3) Uani 1 1 d . . . . .
N3 N 0.56914(16) 0.67727(15) 0.64709(7) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.9620(2) 0.65534(19) 0.74539(10) 0.0379(4) Uani 1 1 d . . . . .
C2 C 1.04129(19) 0.60586(18) 0.81566(10) 0.0346(3) Uani 1 1 d . . . . .
C3 C 1.0724(2) 0.6768(2) 0.89484(10) 0.0414(4) Uani 1 1 d . . . . .
H3 H 1.0427 0.7545 0.9042 0.050 Uiso 1 1 calc R . . . .
C4 C 1.1466(2) 0.6346(2) 0.96020(11) 0.0446(4) Uani 1 1 d . . . . .
H4 H 1.1678 0.6837 1.0133 0.054 Uiso 1 1 calc R . . . .
C5 C 1.18891(19) 0.51867(19) 0.94594(10) 0.0369(4) Uani 1 1 d . . . . .
C6 C 1.1574(2) 0.4449(2) 0.86822(10) 0.0412(4) Uani 1 1 d . . . . .
H6 H 1.1852 0.3659 0.8593 0.049 Uiso 1 1 calc R . . . .
C7 C 1.0836(2) 0.4889(2) 0.80305(10) 0.0409(4) Uani 1 1 d . . . . .
H7 H 1.0622 0.4391 0.7501 0.049 Uiso 1 1 calc R . . . .
C8 C 1.61581(19) 1.42351(19) 0.92567(10) 0.0367(4) Uani 1 1 d . . . . .
C9 C 1.6126(2) 1.4552(2) 0.84888(10) 0.0401(4) Uani 1 1 d . . . . .
H9 H 1.6970 1.5452 0.8411 0.048 Uiso 1 1 calc R . . . .
C10 C 1.4822(2) 1.3513(2) 0.78317(10) 0.0393(4) Uani 1 1 d . . . . .
H10 H 1.4808 1.3709 0.7308 0.047 Uiso 1 1 calc R . . . .
C11 C 1.35441(19) 1.21939(19) 0.79395(9) 0.0339(3) Uani 1 1 d . . . . .
C12 C 1.3598(2) 1.1914(2) 0.87208(10) 0.0439(4) Uani 1 1 d . . . . .
H12 H 1.2738 1.1031 0.8803 0.053 Uiso 1 1 calc R . . . .
C13 C 1.4905(2) 1.2920(2) 0.93787(10) 0.0463(4) Uani 1 1 d . . . . .
H13 H 1.4939 1.2712 0.9901 0.056 Uiso 1 1 calc R . . . .
C14 C 1.2049(2) 1.11065(19) 0.72454(10) 0.0374(4) Uani 1 1 d . . . . .
C15 C 0.7663(2) 1.0482(2) 0.54270(10) 0.0402(4) Uani 1 1 d . . . . .
H15 H 0.7896 0.9813 0.5120 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7427(2) 1.1599(2) 0.50817(11) 0.0484(4) Uani 1 1 d . . . . .
H16 H 0.7506 1.1695 0.4554 0.058 Uiso 1 1 calc R . . . .
C17 C 0.7074(3) 1.2569(3) 0.55307(12) 0.0647(6) Uani 1 1 d . . . . .
H17 H 0.6910 1.3341 0.5312 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6961(3) 1.2397(2) 0.63098(12) 0.0588(6) Uani 1 1 d . . . . .
H18 H 0.6703 1.3041 0.6619 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7232(2) 1.12613(19) 0.66255(9) 0.0371(4) Uani 1 1 d . . . . .
C20 C 0.7243(2) 1.10796(19) 0.74936(9) 0.0408(4) Uani 1 1 d . . . . .
H20A H 0.8369 1.1727 0.7850 0.049 Uiso 1 1 calc R . . . .
H20B H 0.6489 1.1417 0.7663 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4902(2) 0.8521(2) 0.71362(10) 0.0409(4) Uani 1 1 d . . . . .
H21A H 0.4572 0.9081 0.6757 0.049 Uiso 1 1 calc R . . . .
H21B H 0.4251 0.8378 0.7530 0.049 Uiso 1 1 calc R . . . .
C22 C 0.44615(19) 0.69646(19) 0.66726(9) 0.0345(4) Uani 1 1 d . . . . .
C23 C 0.2811(2) 0.5796(2) 0.64265(11) 0.0517(5) Uani 1 1 d . . . . .
H23 H 0.1957 0.5947 0.6565 0.062 Uiso 1 1 calc R . . . .
C24 C 0.2456(3) 0.4409(2) 0.59739(13) 0.0626(6) Uani 1 1 d . . . . .
H24 H 0.1355 0.3615 0.5799 0.075 Uiso 1 1 calc R . . . .
C25 C 0.3719(3) 0.4203(2) 0.57829(11) 0.0563(5) Uani 1 1 d . . . . .
H25 H 0.3503 0.3269 0.5483 0.068 Uiso 1 1 calc R . . . .
C26 C 0.5314(2) 0.54043(19) 0.60427(10) 0.0428(4) Uani 1 1 d . . . . .
H26 H 0.6182 0.5264 0.5916 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7002(2) 0.9296(2) 0.84365(9) 0.0356(4) Uani 1 1 d . . . . .
H27A H 0.6519 0.8206 0.8449 0.043 Uiso 1 1 calc R . . . .
H27B H 0.6408 0.9716 0.8700 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8831(2) 1.00734(19) 0.89248(9) 0.0365(4) Uani 1 1 d . . . . .
H28A H 0.9265 1.1183 0.9006 0.044 Uiso 1 1 calc R . . . .
H28B H 0.9473 0.9800 0.8617 0.044 Uiso 1 1 calc R . . . .
C29 C 0.9082(2) 0.96198(19) 0.97526(9) 0.0348(4) Uani 1 1 d . . . . .
H29A H 0.8447 0.9902 1.0061 0.042 Uiso 1 1 calc R . . . .
H29B H 0.8635 0.8509 0.9671 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1108(12) . ?
Mn1 O4 2.0888(13) . ?
Mn1 O6 2.2209(13) . ?
Mn1 N1 2.2655(14) . ?
Mn1 N2 2.3544(14) . ?
Mn1 N3 2.2303(14) . ?
O1 C1 1.254(2) . ?
O2 C1 1.242(2) . ?
O3 C5 1.3869(19) . ?
O3 C8 1.386(2) 2_877 ?
O4 C14 1.259(2) . ?
O5 C14 1.236(2) . ?
O6 H6A 0.83(3) . ?
O6 H6B 0.89(3) . ?
N1 C15 1.336(2) . ?
N1 C19 1.335(2) . ?
N2 C20 1.470(2) . ?
N2 C21 1.478(2) . ?
N2 C27 1.4835(19) . ?
N3 C22 1.330(2) . ?
N3 C26 1.338(2) . ?
C1 C2 1.501(2) . ?
C2 C3 1.380(2) . ?
C2 C7 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(2) . ?
C5 C6 1.367(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(2) . ?
C7 H7 0.9300 . ?
C8 O3 1.3864(19) 2_877 ?
C8 C9 1.372(2) . ?
C8 C13 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(2) . ?
C11 C12 1.382(2) . ?
C11 C14 1.502(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(2) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(2) . ?
C19 C20 1.508(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.502(2) . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(2) . ?
C29 C29 1.519(3) 2_777 ?
C29 H29A 0.9700 . ?
C29 H29B 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 O6 94.07(5) . . ?
O1 Mn1 N1 174.70(5) . . ?
O1 Mn1 N2 102.82(5) . . ?
O1 Mn1 N3 87.72(6) . . ?
O4 Mn1 O1 90.18(6) . . ?
O4 Mn1 O6 89.40(6) . . ?
O4 Mn1 N1 87.95(6) . . ?
O4 Mn1 N2 98.53(5) . . ?
O4 Mn1 N3 171.99(5) . . ?
O6 Mn1 N1 90.87(5) . . ?
O6 Mn1 N2 161.24(4) . . ?
O6 Mn1 N3 98.45(5) . . ?
N1 Mn1 N2 72.58(5) . . ?
N3 Mn1 N1 93.46(5) . . ?
N3 Mn1 N2 74.45(5) . . ?
C1 O1 Mn1 126.67(11) . . ?
C8 O3 C5 117.20(13) 2_877 . ?
C14 O4 Mn1 132.62(12) . . ?
Mn1 O6 H6A 97.0(17) . . ?
Mn1 O6 H6B 97.7(16) . . ?
H6A O6 H6B 106(2) . . ?
C15 N1 Mn1 125.85(11) . . ?
C19 N1 Mn1 114.92(10) . . ?
C19 N1 C15 118.70(14) . . ?
C20 N2 Mn1 103.64(10) . . ?
C20 N2 C21 109.37(12) . . ?
C20 N2 C27 112.34(12) . . ?
C21 N2 Mn1 108.74(10) . . ?
C21 N2 C27 109.79(12) . . ?
C27 N2 Mn1 112.74(9) . . ?
C22 N3 Mn1 118.46(11) . . ?
C22 N3 C26 118.55(14) . . ?
C26 N3 Mn1 122.98(12) . . ?
O1 C1 C2 116.18(15) . . ?
O2 C1 O1 124.73(15) . . ?
O2 C1 C2 119.09(15) . . ?
C3 C2 C1 120.09(14) . . ?
C3 C2 C7 118.60(14) . . ?
C7 C2 C1 121.31(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.14(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.10(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O3 121.32(15) . . ?
C6 C5 O3 117.56(15) . . ?
C6 C5 C4 121.00(15) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.36(15) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.78(16) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 O3 117.20(15) . 2_877 ?
C9 C8 C13 120.90(15) . . ?
C13 C8 O3 121.78(15) . 2_877 ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.05(16) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.09(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.58(15) . . ?
C10 C11 C14 122.16(14) . . ?
C12 C11 C14 119.16(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.02(16) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.34(15) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O4 C14 C11 114.08(15) . . ?
O5 C14 O4 125.86(16) . . ?
O5 C14 C11 120.06(15) . . ?
N1 C15 H15 118.5 . . ?
N1 C15 C16 122.90(16) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.36(17) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.53(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.26(18) . . ?
C19 C18 H18 120.4 . . ?
N1 C19 C18 121.25(16) . . ?
N1 C19 C20 116.77(13) . . ?
C18 C19 C20 121.92(15) . . ?
N2 C20 C19 111.14(13) . . ?
N2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
N2 C21 C22 114.31(13) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N3 C22 C21 117.76(14) . . ?
N3 C22 C23 121.24(17) . . ?
C23 C22 C21 120.91(16) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.85(19) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.86(18) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.16(19) . . ?
C26 C25 H25 120.9 . . ?
N3 C26 C25 123.30(19) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N2 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
N2 C27 C28 114.83(13) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.51(13) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C29 C29 C28 113.12(17) 2_777 . ?
C29 C29 H29A 109.0 2_777 . ?
C29 C29 H29B 109.0 2_777 . ?
H29A C29 H29B 107.8 . . ?

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
Mn1 O1 C1 O2 -16.9(3) . . . . ?
Mn1 O1 C1 C2 163.70(11) . . . . ?
Mn1 O4 C14 O5 19.9(3) . . . . ?
Mn1 O4 C14 C11 -160.46(11) . . . . ?
Mn1 N1 C15 C16 -170.83(14) . . . . ?
Mn1 N1 C19 C18 172.61(16) . . . . ?
Mn1 N1 C19 C20 -4.53(19) . . . . ?
Mn1 N2 C20 C19 47.51(15) . . . . ?
Mn1 N2 C21 C22 27.45(16) . . . . ?
Mn1 N2 C27 C28 52.34(16) . . . . ?
Mn1 N3 C22 C21 2.45(17) . . . . ?
Mn1 N3 C22 C23 179.06(12) . . . . ?
Mn1 N3 C26 C25 -179.32(13) . . . . ?
O1 C1 C2 C3 -13.8(2) . . . . ?
O1 C1 C2 C7 165.78(16) . . . . ?
O2 C1 C2 C3 166.72(17) . . . . ?
O2 C1 C2 C7 -13.7(3) . . . . ?
O3 C5 C6 C7 176.96(15) . . . . ?
O3 C8 C9 C10 -177.18(15) 2_877 . . . ?
O3 C8 C13 C12 175.71(16) 2_877 . . . ?
N1 C15 C16 C17 -0.5(3) . . . . ?
N1 C19 C20 N2 -31.5(2) . . . . ?
N2 C21 C22 N3 -21.4(2) . . . . ?
N2 C21 C22 C23 161.97(14) . . . . ?
N2 C27 C28 C29 -169.43(13) . . . . ?
N3 C22 C23 C24 0.9(2) . . . . ?
C1 C2 C3 C4 -179.29(16) . . . . ?
C1 C2 C7 C6 179.65(16) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C4 C5 O3 -176.46(16) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C8 O3 C5 C4 -46.5(2) 2_877 . . . ?
C8 O3 C5 C6 137.32(17) 2_877 . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C14 175.40(16) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C14 O4 -136.70(17) . . . . ?
C10 C11 C14 O5 43.0(2) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
C12 C11 C14 O4 39.5(2) . . . . ?
C12 C11 C14 O5 -140.82(18) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C14 C11 C12 C13 -176.85(17) . . . . ?
C15 N1 C19 C18 0.5(3) . . . . ?
C15 N1 C19 C20 -176.64(15) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 N1 -1.2(3) . . . . ?
C17 C18 C19 C20 175.8(2) . . . . ?
C18 C19 C20 N2 151.41(18) . . . . ?
C19 N1 C15 C16 0.3(3) . . . . ?
C20 N2 C21 C22 139.98(14) . . . . ?
C20 N2 C27 C28 -64.32(18) . . . . ?
C21 N2 C20 C19 -68.33(17) . . . . ?
C21 N2 C27 C28 173.75(14) . . . . ?
C21 C22 C23 C24 177.36(16) . . . . ?
C22 N3 C26 C25 1.8(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 N3 -0.4(3) . . . . ?
C26 N3 C22 C21 -178.58(14) . . . . ?
C26 N3 C22 C23 -2.0(2) . . . . ?
C27 N2 C20 C19 169.50(13) . . . . ?
C27 N2 C21 C22 -96.32(16) . . . . ?
C27 C28 C29 C29 179.42(17) . . . 2_777 ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2040530'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Mn2 N6 O14, 6(H2 O) (C2 H6 O)'
_chemical_formula_sum            'C62 H74 Mn2 N6 O21'
_chemical_formula_weight         1349.15
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.879(4)
_cell_length_b                   12.369(4)
_cell_length_c                   14.629(5)
_cell_angle_alpha                69.652(7)
_cell_angle_beta                 87.876(7)
_cell_angle_gamma                71.709(7)
_cell_volume                     1586.2(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0627 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.9191. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21781
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.151
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5014
_reflns_number_total             5646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.051
_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)+(0.0301P)²+0.9553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20A,H20B} of C20, {H27A,H27B} of C27, {H21A,H21B} of C21
 At 1.5 times of:
  All O(H,H) groups, {H6A,H6B} of C3
2. Restrained distances
 O6_$1-H6B_$1
 0.82 with sigma of 0.01
 O6_$1-H6A_$1
 0.82 with sigma of 0.01
 O10-H10A = O10-H10B
 0.87 with sigma of 0.02
 O9-H9A = O9-H9B
 0.87 with sigma of 0.02
 O8-H8A = O8-H8B
 0.87 with sigma of 0.02
 H10A-H10B
 1.38 with sigma of 0.04
 H9A-H9B
 1.38 with sigma of 0.04
 H8A-H8B
 1.38 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23025(3) 0.09615(2) 0.39103(2) 0.01405(8) Uani 1 1 d . . . . .
O1 O 0.20117(12) -0.09073(10) 0.52072(8) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.30864(12) 0.02625(10) 0.54996(8) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.35066(15) -0.36203(12) 0.97768(9) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.47652(15) -0.20513(13) 1.32416(10) 0.0313(3) Uani 1 1 d . . . . .
O5 O 0.68571(15) -0.22142(13) 1.25868(10) 0.0304(3) Uani 1 1 d . . . . .
O6 O 0.01933(13) 0.18501(11) 0.42267(9) 0.0180(3) Uani 1 1 d D . . . .
O7 O 0.43782(13) -0.00737(12) 0.36609(9) 0.0184(3) Uani 1 1 d . . . . .
H7A H 0.509(3) -0.010(2) 0.3901(17) 0.032(6) Uiso 1 1 d . . . . .
H7B H 0.456(3) -0.075(3) 0.3528(19) 0.054(8) Uiso 1 1 d . . . . .
N1 N 0.13528(15) 0.02583(14) 0.28925(10) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.20856(15) 0.23518(14) 0.22446(10) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.29237(15) 0.26086(13) 0.39089(10) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.26576(17) -0.06489(15) 0.57926(12) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.29013(16) -0.14259(15) 0.68487(11) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.29066(18) -0.26255(15) 0.71531(12) 0.0168(4) Uani 1 1 d . . . . .
H3 H 0.2758 -0.2955 0.6682 0.020 Uiso 1 1 calc R . . . .
H6A H 0.002(2) 0.2379(15) 0.4471(14) 0.025 Uiso 1 1 d DR . . . .
H6B H -0.0437(17) 0.1527(17) 0.4362(15) 0.025 Uiso 1 1 d DR . . . .
C4 C 0.31248(19) -0.33388(16) 0.81283(12) 0.0189(4) Uani 1 1 d . . . . .
H4 H 0.3141 -0.4161 0.8331 0.023 Uiso 1 1 calc R . . . .
C5 C 0.33209(18) -0.28472(16) 0.88133(12) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.32960(18) -0.16519(15) 0.85327(12) 0.0166(4) Uani 1 1 d . . . . .
H6 H 0.3408 -0.1318 0.9009 0.020 Uiso 1 1 calc R . . . .
C7 C 0.31056(17) -0.09502(16) 0.75471(12) 0.0148(3) Uani 1 1 d . . . . .
H7 H 0.3094(19) -0.0125(18) 0.7357(13) 0.015(5) Uiso 1 1 d . . . . .
C8 C 0.4035(2) -0.32703(16) 1.04630(12) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.3103(2) -0.27966(16) 1.10498(13) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.2108 -0.2666 1.0967 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3641(2) -0.25129(16) 1.17661(13) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.3008 -0.2192 1.2182 0.025 Uiso 1 1 calc R . . . .
C11 C 0.50826(19) -0.26889(15) 1.18846(12) 0.0185(4) Uani 1 1 d . . . . .
C12 C 0.6007(2) -0.31743(16) 1.12824(13) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.7002 -0.3303 1.1361 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5483(2) -0.34709(16) 1.05701(13) 0.0231(4) Uani 1 1 d . . . . .
H13 H 0.6112 -0.3808 1.0161 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5622(2) -0.22954(16) 1.26308(13) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.06309(18) -0.05439(17) 0.31742(14) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.0512 -0.0880 0.3851 0.027 Uiso 1 1 calc R . . . .
C16 C 0.0052(2) -0.09053(18) 0.25312(14) 0.0275(4) Uani 1 1 d . . . . .
H16 H -0.0438 -0.1486 0.2762 0.033 Uiso 1 1 calc R . . . .
C17 C 0.0201(2) -0.0406(2) 0.15475(15) 0.0319(5) Uani 1 1 d . . . . .
H17 H -0.0203 -0.0625 0.1086 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0945(2) 0.04192(19) 0.12415(14) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.1062 0.0774 0.0567 0.035 Uiso 1 1 calc R . . . .
C19 C 0.15201(18) 0.07229(17) 0.19318(13) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.23906(19) 0.15716(18) 0.16537(12) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.3421 0.1093 0.1754 0.029 Uiso 1 1 calc R . . . .
H20B H 0.2166 0.2084 0.0952 0.029 Uiso 1 1 calc R . . . .
C21 C 0.31910(19) 0.29285(17) 0.21992(12) 0.0215(4) Uani 1 1 d . . . . .
H21A H 0.3019 0.3637 0.1582 0.026 Uiso 1 1 calc R . . . .
H21B H 0.4140 0.2341 0.2199 0.026 Uiso 1 1 calc R . . . .
C22 C 0.31923(18) 0.33410(16) 0.30502(13) 0.0198(4) Uani 1 1 d . . . . .
C23 C 0.3522(2) 0.43725(17) 0.29636(15) 0.0282(4) Uani 1 1 d . . . . .
H23 H 0.3701 0.4875 0.2345 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3589(2) 0.46692(18) 0.37784(16) 0.0322(5) Uani 1 1 d . . . . .
H24 H 0.3822 0.5374 0.3732 0.039 Uiso 1 1 calc R . . . .
C25 C 0.3313(2) 0.39287(17) 0.46641(15) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.3351 0.4113 0.5239 0.031 Uiso 1 1 calc R . . . .
C26 C 0.29803(18) 0.29161(16) 0.46968(13) 0.0200(4) Uani 1 1 d . . . . .
H26 H 0.2781 0.2410 0.5307 0.024 Uiso 1 1 calc R . . . .
C27 C 0.06167(18) 0.32538(17) 0.20052(13) 0.0228(4) Uani 1 1 d . . . . .
H27A H 0.0462 0.3711 0.2458 0.027 Uiso 1 1 calc R . . . .
H27B H -0.0081 0.2803 0.2131 0.027 Uiso 1 1 calc R . . . .
C28 C 0.02966(18) 0.41592(17) 0.09690(13) 0.0237(4) Uani 1 1 d . . . . .
C29 C -0.0236(2) 0.38998(18) 0.02338(14) 0.0276(4) Uani 1 1 d . . . . .
H29 H -0.0409 0.3145 0.0385 0.033 Uiso 1 1 calc R . . . .
C30 C 0.0519(2) 0.52736(18) 0.07213(14) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.0873 0.5477 0.1213 0.034 Uiso 1 1 calc R . . . .
O8 O 0.68874(15) 0.30087(13) 0.53274(11) 0.0298(3) Uani 1 1 d D . . . .
H8A H 0.715(2) 0.2387(18) 0.5132(17) 0.045 Uiso 1 1 d DR . . . .
H8B H 0.640(2) 0.278(2) 0.5831(14) 0.045 Uiso 1 1 d DR . . . .
O9 O 0.93182(16) 0.36555(14) 0.49715(12) 0.0372(4) Uani 1 1 d D . . . .
H9A H 0.974(3) 0.361(2) 0.5504(15) 0.056 Uiso 1 1 d DR . . . .
H9B H 0.848(2) 0.357(2) 0.5132(18) 0.056 Uiso 1 1 d DR . . . .
O10 O 0.93800(19) 0.59126(18) 0.35766(13) 0.0520(5) Uani 1 1 d D . . . .
H10B H 0.866(3) 0.660(2) 0.337(2) 0.078 Uiso 1 1 d DR . . . .
H10A H 0.969(3) 0.574(3) 0.3086(18) 0.078 Uiso 1 1 d DR . . . .


_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 2.5203(13) . ?
Mn1 O2 2.2512(14) . ?
Mn1 O6 2.1469(14) . ?
Mn1 O7 2.1446(14) . ?
Mn1 N1 2.3175(16) . ?
Mn1 N2 2.4155(16) . ?
Mn1 N3 2.3041(16) . ?
O1 C1 1.266(2) . ?
O2 C1 1.259(2) . ?
O3 C5 1.381(2) . ?
O3 C8 1.396(2) . ?
O4 C14 1.256(2) . ?
O5 C14 1.253(2) . ?
O6 H6A 0.819(9) . ?
O6 H6B 0.824(9) . ?
O7 H7A 0.78(2) . ?
O7 H7B 0.89(3) . ?
N1 C15 1.342(2) . ?
N1 C19 1.347(2) . ?
N2 C20 1.465(2) . ?
N2 C21 1.468(2) . ?
N2 C27 1.491(2) . ?
N3 C22 1.343(2) . ?
N3 C26 1.341(2) . ?
C1 C2 1.489(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.956(19) . ?
C8 C9 1.371(3) . ?
C8 C13 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 C12 1.391(3) . ?
C11 C14 1.513(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C20 1.500(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(3) . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(2) . ?
C28 C29 1.387(3) . ?
C28 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) 2_565 ?
C30 C29 1.390(3) 2_565 ?
C30 H30 0.9500 . ?
O8 H8A 0.873(16) . ?
O8 H8B 0.877(16) . ?
O9 H9A 0.872(16) . ?
O9 H9B 0.876(16) . ?
O10 H10B 0.880(17) . ?
O10 H10A 0.841(17) . ?

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
O2 Mn1 O1 54.51(4) . . ?
O2 Mn1 N1 136.31(5) . . ?
O2 Mn1 N2 152.15(5) . . ?
O2 Mn1 N3 81.82(5) . . ?
O6 Mn1 O1 84.16(5) . . ?
O6 Mn1 O2 90.85(5) . . ?
O6 Mn1 N1 90.64(5) . . ?
O6 Mn1 N2 95.09(5) . . ?
O6 Mn1 N3 87.95(5) . . ?
O7 Mn1 O1 91.03(5) . . ?
O7 Mn1 O2 87.39(5) . . ?
O7 Mn1 O6 175.02(5) . . ?
O7 Mn1 N1 87.43(6) . . ?
O7 Mn1 N2 88.62(5) . . ?
O7 Mn1 N3 96.40(6) . . ?
N1 Mn1 O1 82.25(5) . . ?
N1 Mn1 N2 70.93(6) . . ?
N2 Mn1 O1 153.17(5) . . ?
N3 Mn1 O1 135.33(5) . . ?
N3 Mn1 N1 141.87(5) . . ?
N3 Mn1 N2 71.26(5) . . ?
C1 O1 Mn1 85.85(10) . . ?
C1 O2 Mn1 98.52(10) . . ?
C5 O3 C8 117.07(13) . . ?
Mn1 O6 H6A 123.3(15) . . ?
Mn1 O6 H6B 123.7(15) . . ?
H6A O6 H6B 108(2) . . ?
Mn1 O7 H7A 122.8(17) . . ?
Mn1 O7 H7B 124.5(17) . . ?
H7A O7 H7B 107(2) . . ?
C15 N1 Mn1 125.81(12) . . ?
C15 N1 C19 117.71(16) . . ?
C19 N1 Mn1 116.46(12) . . ?
C20 N2 Mn1 104.57(11) . . ?
C20 N2 C21 111.62(14) . . ?
C20 N2 C27 112.66(14) . . ?
C21 N2 Mn1 105.59(10) . . ?
C21 N2 C27 112.32(15) . . ?
C27 N2 Mn1 109.52(10) . . ?
C22 N3 Mn1 117.64(12) . . ?
C26 N3 Mn1 124.68(11) . . ?
C26 N3 C22 117.63(16) . . ?
O1 C1 C2 119.60(15) . . ?
O2 C1 O1 121.11(15) . . ?
O2 C1 C2 119.29(14) . . ?
C3 C2 C1 120.77(15) . . ?
C3 C2 C7 119.11(15) . . ?
C7 C2 C1 120.12(15) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.66(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.37(16) . . ?
C5 C4 H4 120.3 . . ?
O3 C5 C4 115.52(15) . . ?
O3 C5 C6 123.28(15) . . ?
C6 C5 C4 121.18(15) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.91(16) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 120.7(11) . . ?
C6 C7 C2 120.74(16) . . ?
C6 C7 H7 118.6(11) . . ?
C9 C8 O3 118.77(17) . . ?
C9 C8 C13 121.78(17) . . ?
C13 C8 O3 119.35(17) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.66(17) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.00(17) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.24(17) . . ?
C10 C11 C14 119.63(16) . . ?
C12 C11 C14 121.06(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.28(17) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.03(17) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O4 C14 C11 116.28(17) . . ?
O5 C14 O4 125.09(17) . . ?
O5 C14 C11 118.61(16) . . ?
N1 C15 H15 118.3 . . ?
N1 C15 C16 123.36(18) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.03(18) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.19(18) . . ?
C19 C18 H18 120.4 . . ?
N1 C19 C18 122.12(18) . . ?
N1 C19 C20 115.99(16) . . ?
C18 C19 C20 121.89(17) . . ?
N2 C20 C19 110.63(14) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
N2 C21 C22 111.43(14) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N3 C22 C21 115.79(16) . . ?
N3 C22 C23 122.24(17) . . ?
C23 C22 C21 121.88(16) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.46(18) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.99(19) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.50(19) . . ?
C26 C25 H25 120.8 . . ?
N3 C26 C25 123.18(17) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N2 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
N2 C27 C28 115.76(14) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C29 C28 C27 120.90(18) . . ?
C30 C28 C27 121.33(18) . . ?
C30 C28 C29 117.77(17) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.02(19) . 2_565 ?
C30 C29 H29 119.5 2_565 . ?
C28 C30 C29 121.21(19) . 2_565 ?
C28 C30 H30 119.4 . . ?
C29 C30 H30 119.4 2_565 . ?
H8A O8 H8B 104(2) . . ?
H9A O9 H9B 105(2) . . ?
H10B O10 H10A 108(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.78(2) 1.96(2) 2.7384(19) 176(2) 2_656
O7 H7B O4 0.89(3) 1.75(3) 2.635(2) 175(3) 1_554
O6 H6A O9 0.819(9) 1.895(10) 2.708(2) 171(2) 1_455
O6 H6B O1 0.824(9) 1.935(10) 2.7532(18) 172(2) 2_556
C15 H15 O1 0.95 2.50 3.146(2) 124.9 .
C26 H26 O2 0.95 2.49 3.046(2) 117.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -0.69(15) . . . . ?
Mn1 O1 C1 C2 178.59(14) . . . . ?
Mn1 O2 C1 O1 0.78(17) . . . . ?
Mn1 O2 C1 C2 -178.50(12) . . . . ?
Mn1 N1 C15 C16 178.07(13) . . . . ?
Mn1 N1 C19 C18 -177.01(14) . . . . ?
Mn1 N1 C19 C20 4.13(19) . . . . ?
Mn1 N2 C20 C19 49.78(15) . . . . ?
Mn1 N2 C21 C22 -46.34(15) . . . . ?
Mn1 N2 C27 C28 -177.65(13) . . . . ?
Mn1 N3 C22 C21 -5.62(18) . . . . ?
Mn1 N3 C22 C23 177.63(13) . . . . ?
Mn1 N3 C26 C25 -177.91(13) . . . . ?
O1 C1 C2 C3 22.8(2) . . . . ?
O1 C1 C2 C7 -156.19(15) . . . . ?
O2 C1 C2 C3 -157.90(15) . . . . ?
O2 C1 C2 C7 23.1(2) . . . . ?
O3 C5 C6 C7 179.90(16) . . . . ?
O3 C8 C9 C10 176.48(15) . . . . ?
O3 C8 C13 C12 -177.00(15) . . . . ?
N1 C15 C16 C17 -1.0(3) . . . . ?
N1 C19 C20 N2 -38.6(2) . . . . ?
N2 C21 C22 N3 37.1(2) . . . . ?
N2 C21 C22 C23 -146.15(17) . . . . ?
N2 C27 C28 C29 88.9(2) . . . . ?
N2 C27 C28 C30 -91.3(2) . . . . ?
N3 C22 C23 C24 0.4(3) . . . . ?
C1 C2 C3 C4 -179.68(15) . . . . ?
C1 C2 C7 C6 178.30(15) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
C3 C4 C5 O3 178.86(15) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 O3 C8 C9 103.12(19) . . . . ?
C5 O3 C8 C13 -80.4(2) . . . . ?
C5 C6 C7 C2 1.8(2) . . . . ?
C7 C2 C3 C4 -0.7(2) . . . . ?
C8 O3 C5 C4 165.40(16) . . . . ?
C8 O3 C5 C6 -16.0(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C9 C10 C11 C14 176.14(16) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C14 O4 13.9(2) . . . . ?
C10 C11 C14 O5 -164.73(17) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C12 C11 C14 O4 -169.11(17) . . . . ?
C12 C11 C14 O5 12.2(3) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C14 C11 C12 C13 -176.66(16) . . . . ?
C15 N1 C19 C18 1.6(3) . . . . ?
C15 N1 C19 C20 -177.29(15) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 N1 -1.4(3) . . . . ?
C17 C18 C19 C20 177.44(17) . . . . ?
C18 C19 C20 N2 142.49(17) . . . . ?
C19 N1 C15 C16 -0.4(3) . . . . ?
C20 N2 C21 C22 -159.38(14) . . . . ?
C20 N2 C27 C28 -61.7(2) . . . . ?
C21 N2 C20 C19 163.46(14) . . . . ?
C21 N2 C27 C28 65.4(2) . . . . ?
C21 C22 C23 C24 -176.19(17) . . . . ?
C22 N3 C26 C25 -0.7(2) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 N3 0.6(3) . . . . ?
C26 N3 C22 C21 177.00(15) . . . . ?
C26 N3 C22 C23 0.2(2) . . . . ?
C27 N2 C20 C19 -69.08(18) . . . . ?
C27 N2 C21 C22 72.98(17) . . . . ?
C27 C28 C29 C30 -179.45(17) . . . 2_565 ?
C27 C28 C30 C29 179.45(17) . . . 2_565 ?
C29 C28 C30 C29 -0.7(3) . . . 2_565 ?
C30 C28 C29 C30 0.7(3) . . . 2_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 107.1 34.6 ?
2 0.302 0.509 0.663 15.5 0.0 ?
3 0.698 0.491 0.337 15.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_6                   
;
PROBLEM: D-H Without Acceptor O10 --H10A Please Check
RESPONSE: These atoms have correct geometrical parameters.
;
_vrf_PLAT232_6                   
;
PROBLEM: Hirshfeld Test Diff (M-X) Mn1 --N1
RESPONSE: There is no disorder found for this atom.
;

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2040525'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Mn N3 O5 Si'
_chemical_formula_sum            'C30 H32 Mn N3 O5 Si'
_chemical_formula_weight         597.61
_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'
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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.537(3)
_cell_length_b                   12.938(4)
_cell_length_c                   14.713(5)
_cell_angle_alpha                104.535(4)
_cell_angle_beta                 94.021(4)
_cell_angle_gamma                102.967(4)
_cell_volume                     1519.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0526 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.9132. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14414
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '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                4301
_reflns_number_total             5172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.051
_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)+(0.0335P)²+1.2225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0891
_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, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50917(4) 0.19733(3) 0.31207(2) 0.01777(11) Uani 1 1 d . . . . .
Si1 Si -0.07489(9) 0.63284(6) 0.14640(4) 0.02623(17) Uani 1 1 d . . . . .
O1 O 0.4055(2) 0.29891(13) 0.24585(11) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.1894(2) 0.17088(14) 0.15922(12) 0.0358(5) Uani 1 1 d . . . . .
O3 O -0.1743(2) 0.92404(12) 0.59026(10) 0.0220(4) Uani 1 1 d . . . . .
O4 O -0.3926(2) 0.78042(12) 0.56321(11) 0.0217(4) Uani 1 1 d . . . . .
O5 O 0.3102(2) 0.04386(12) 0.24908(11) 0.0243(4) Uani 1 1 d . . . . .
H5A H 0.2444 0.0533 0.2056 0.036 Uiso 1 1 d GR . . . .
H5B H 0.2481 0.0311 0.2916 0.036 Uiso 1 1 d GR . . . .
N1 N 0.6347(2) 0.12685(15) 0.18693(13) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.7089(2) 0.12177(15) 0.37040(13) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.7022(2) 0.34697(14) 0.40700(13) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.2658(3) 0.2682(2) 0.19748(15) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.1852(3) 0.35899(19) 0.18704(15) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.0197(3) 0.3330(2) 0.15857(17) 0.0277(6) Uani 1 1 d . . . . .
H3 H -0.0420 0.2588 0.1460 0.033 Uiso 1 1 calc R . . . .
C4 C -0.0574(3) 0.4143(2) 0.14809(17) 0.0285(6) Uani 1 1 d . . . . .
H4 H -0.1714 0.3947 0.1296 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0300(3) 0.52479(19) 0.16434(15) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.1959(3) 0.5492(2) 0.19382(16) 0.0259(6) Uani 1 1 d . . . . .
H6 H 0.2583 0.6232 0.2060 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2737(3) 0.46851(19) 0.20606(16) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.3868 0.4882 0.2273 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0708(4) 0.7404(2) 0.10781(19) 0.0404(7) Uani 1 1 d . . . . .
H8A H 0.0141 0.7931 0.0923 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.1145 0.7049 0.0517 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.1599 0.7795 0.1592 0.061 Uiso 1 1 calc GR . . . .
C9 C -0.2598(4) 0.5684(2) 0.05731(18) 0.0425(8) Uani 1 1 d . . . . .
H9A H -0.3372 0.5169 0.0814 0.064 Uiso 1 1 calc GR . . . .
H9B H -0.2296 0.5284 -0.0020 0.064 Uiso 1 1 calc GR . . . .
H9C H -0.3096 0.6259 0.0458 0.064 Uiso 1 1 calc GR . . . .
C10 C -0.1394(3) 0.69768(19) 0.26269(15) 0.0212(5) Uani 1 1 d . . . . .
C11 C -0.2707(3) 0.64077(19) 0.29729(16) 0.0250(6) Uani 1 1 d . . . . .
H11 H -0.3300 0.5695 0.2603 0.030 Uiso 1 1 calc R . . . .
C12 C -0.3167(3) 0.68566(18) 0.38432(16) 0.0222(5) Uani 1 1 d . . . . .
H12 H -0.4085 0.6461 0.4052 0.027 Uiso 1 1 calc R . . . .
C13 C -0.2284(3) 0.78887(17) 0.44112(15) 0.0168(5) Uani 1 1 d . . . . .
C14 C -0.0990(3) 0.84727(18) 0.40643(15) 0.0190(5) Uani 1 1 d . . . . .
H14 H -0.0398 0.9186 0.4432 0.023 Uiso 1 1 calc R . . . .
C15 C -0.0560(3) 0.80226(18) 0.31896(16) 0.0212(5) Uani 1 1 d . . . . .
H15 H 0.0323 0.8436 0.2967 0.025 Uiso 1 1 calc R . . . .
C16 C -0.2676(3) 0.83564(17) 0.53928(15) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.6168(3) 0.1459(2) 0.10131(16) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.5572 0.1975 0.0933 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6816(3) 0.0933(2) 0.02459(18) 0.0334(6) Uani 1 1 d . . . . .
H18 H 0.6650 0.1075 -0.0352 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7706(3) 0.0198(2) 0.03656(18) 0.0361(7) Uani 1 1 d . . . . .
H19 H 0.8172 -0.0170 -0.0148 0.043 Uiso 1 1 calc R . . . .
C20 C 0.7912(3) 0.0005(2) 0.12448(18) 0.0329(6) Uani 1 1 d . . . . .
H20 H 0.8535 -0.0490 0.1344 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7195(3) 0.05432(19) 0.19841(16) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.7287(3) 0.02910(19) 0.29340(17) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.6427 -0.0378 0.2903 0.032 Uiso 1 1 calc R . . . .
H22B H 0.8348 0.0137 0.3076 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8590(3) 0.21288(18) 0.39214(16) 0.0217(5) Uani 1 1 d . . . . .
H23A H 0.8978 0.2234 0.3324 0.026 Uiso 1 1 calc R . . . .
H23B H 0.9450 0.1940 0.4287 0.026 Uiso 1 1 calc R . . . .
C24 C 0.8242(3) 0.31797(18) 0.44887(15) 0.0186(5) Uani 1 1 d . . . . .
C25 C 0.9091(3) 0.37933(19) 0.53705(16) 0.0237(5) Uani 1 1 d . . . . .
H25 H 0.9928 0.3557 0.5657 0.028 Uiso 1 1 calc R . . . .
C26 C 0.8692(3) 0.4757(2) 0.58231(17) 0.0276(6) Uani 1 1 d . . . . .
H26 H 0.9255 0.5192 0.6426 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7472(3) 0.50809(19) 0.53913(17) 0.0266(6) Uani 1 1 d . . . . .
H27 H 0.7196 0.5748 0.5682 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6653(3) 0.44042(18) 0.45176(17) 0.0233(5) Uani 1 1 d . . . . .
H28 H 0.5793 0.4615 0.4226 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6797(3) 0.08942(19) 0.45943(16) 0.0220(5) Uani 1 1 d . . . . .
H29A H 0.6738 0.1555 0.5092 0.026 Uiso 1 1 calc R . . . .
H29B H 0.7739 0.0644 0.4805 0.026 Uiso 1 1 calc R . . . .
C30 C 0.5258(3) -0.00139(18) 0.45100(16) 0.0211(5) Uani 1 1 d . . . . .
H30A H 0.5459 -0.0742 0.4218 0.025 Uiso 1 1 calc R . . . .
H30B H 0.4376 0.0092 0.4096 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1222(17) . ?
Mn1 O4 2.1355(16) 2_566 ?
Mn1 O5 2.2425(17) . ?
Mn1 N1 2.289(2) . ?
Mn1 N2 2.358(2) . ?
Mn1 N3 2.3026(19) . ?
Si1 C5 1.882(3) . ?
Si1 C8 1.878(3) . ?
Si1 C9 1.864(3) . ?
Si1 C10 1.885(2) . ?
O1 C1 1.270(3) . ?
O2 C1 1.246(3) . ?
O3 C16 1.258(3) . ?
O4 Mn1 2.1354(16) 2_566 ?
O4 C16 1.269(3) . ?
O5 H5A 0.8721 . ?
O5 H5B 0.8717 . ?
N1 C17 1.348(3) . ?
N1 C21 1.342(3) . ?
N2 C22 1.478(3) . ?
N2 C23 1.487(3) . ?
N2 C29 1.492(3) . ?
N3 C24 1.344(3) . ?
N3 C28 1.340(3) . ?
C1 C2 1.522(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(3) . ?
C13 C14 1.396(3) . ?
C13 C16 1.511(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 C22 1.514(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(3) . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(3) . ?
C30 C30 1.531(4) 2_656 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 98.46(7) . 2_566 ?
O1 Mn1 O5 95.43(7) . . ?
O1 Mn1 N1 95.98(7) . . ?
O1 Mn1 N2 159.21(7) . . ?
O1 Mn1 N3 91.92(7) . . ?
O4 Mn1 O5 87.37(6) 2_566 . ?
O4 Mn1 N1 163.74(6) 2_566 . ?
O4 Mn1 N2 95.73(7) 2_566 . ?
O4 Mn1 N3 81.82(7) 2_566 . ?
O5 Mn1 N1 83.87(7) . . ?
O5 Mn1 N2 100.34(7) . . ?
O5 Mn1 N3 167.73(6) . . ?
N1 Mn1 N2 72.52(7) . . ?
N1 Mn1 N3 105.16(7) . . ?
N3 Mn1 N2 75.12(7) . . ?
C5 Si1 C10 108.21(10) . . ?
C8 Si1 C5 109.01(13) . . ?
C8 Si1 C10 109.81(12) . . ?
C9 Si1 C5 110.25(12) . . ?
C9 Si1 C8 111.16(14) . . ?
C9 Si1 C10 108.36(12) . . ?
C1 O1 Mn1 124.10(15) . . ?
C16 O4 Mn1 133.85(14) . 2_566 ?
Mn1 O5 H5A 110.9 . . ?
Mn1 O5 H5B 109.8 . . ?
H5A O5 H5B 103.3 . . ?
C17 N1 Mn1 124.37(17) . . ?
C21 N1 Mn1 116.70(15) . . ?
C21 N1 C17 118.7(2) . . ?
C22 N2 Mn1 108.21(14) . . ?
C22 N2 C23 109.38(19) . . ?
C22 N2 C29 112.26(17) . . ?
C23 N2 Mn1 103.96(13) . . ?
C23 N2 C29 107.67(17) . . ?
C29 N2 Mn1 114.94(14) . . ?
C24 N3 Mn1 112.72(14) . . ?
C28 N3 Mn1 122.18(16) . . ?
C28 N3 C24 118.0(2) . . ?
O1 C1 C2 116.5(2) . . ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 117.8(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 121.7(2) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 Si1 120.89(19) . . ?
C6 C5 Si1 122.29(18) . . ?
C6 C5 C4 116.8(2) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 120.90(17) . . ?
C15 C10 Si1 121.78(18) . . ?
C15 C10 C11 117.3(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 121.2(2) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C16 120.25(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
O3 C16 O4 125.7(2) . . ?
O3 C16 C13 118.1(2) . . ?
O4 C16 C13 116.19(19) . . ?
N1 C17 H17 118.6 . . ?
N1 C17 C18 122.7(3) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 121.4(2) . . ?
N1 C21 C22 117.5(2) . . ?
C20 C21 C22 121.0(2) . . ?
N2 C22 C21 111.72(19) . . ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N2 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
N2 C23 C24 109.58(19) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
N3 C24 C23 114.08(19) . . ?
N3 C24 C25 122.6(2) . . ?
C25 C24 C23 123.4(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.3(2) . . ?
C28 C27 H27 120.9 . . ?
N3 C28 C27 123.1(2) . . ?
N3 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N2 C29 H29A 108.5 . . ?
N2 C29 H29B 108.5 . . ?
N2 C29 C30 114.89(18) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 C30 110.2(2) . 2_656 ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C30 C30 H30A 109.6 2_656 . ?
C30 C30 H30B 109.6 2_656 . ?
H30A C30 H30B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
