# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2274608'
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 Co N4 O5, 2(H2 O), C5 H2 O4'
_chemical_formula_sum            'C34 H34 Co N4 O11'
_chemical_formula_weight         733.58
_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'
Co Co 0.3494 0.9721 '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                   8.5610(3)
_cell_length_b                   10.6504(3)
_cell_length_c                   18.6062(5)
_cell_angle_alpha                86.7330(10)
_cell_angle_beta                 77.7770(10)
_cell_angle_gamma                73.7050(10)
_cell_volume                     1591.41(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1323 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5466
_reflns_number_total             7300
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.031
_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)+(0.0314P)²+1.1558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Co1-H2A \\sim Co1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C21(H21), C22(H22), C25(H25), C29(H29), C17(H17)
3.c Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70154(4) 0.35254(3) 0.20792(2) 0.01742(8) Uani 1 1 d D . . . .
O1 O 0.76301(19) 0.25758(14) 0.10809(8) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.95505(18) 0.29803(15) 0.20890(8) 0.0229(3) Uani 1 1 d G . . . .
H2A H 1.001935 0.259502 0.244473 0.034 Uiso 1 1 d DG U . . .
H2B H 1.036686 0.290543 0.171113 0.034 Uiso 1 1 d DG U . . .
O3 O 0.44009(19) 0.20272(15) 0.10100(9) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.381619 0.154432 0.121909 0.040 Uiso 1 1 calc R U . . .
O4 O 0.19335(19) 0.33425(15) 0.09155(9) 0.0276(4) Uani 1 1 d . . . . .
O5 O 0.8046(2) 0.18381(15) -0.00497(9) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.7163(2) 0.53696(17) 0.15954(9) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.4453(2) 0.46390(17) 0.21873(9) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.6778(2) 0.39062(17) 0.32273(10) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.6544(2) 0.18251(17) 0.26182(9) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.6044(3) 0.38508(19) 0.02443(10) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.7293(3) 0.4060(2) 0.54717(13) 0.0294(5) Uani 1 1 d . . . . .
H2C H 0.721732 0.323770 0.572126 0.044 Uiso 1 1 calc R U . . .
H2D H 0.641869 0.478881 0.573213 0.044 Uiso 1 1 calc R U . . .
H2E H 0.838355 0.418981 0.546869 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1556(3) 0.5118(2) 0.27288(13) 0.0255(5) Uani 1 1 d . . . . .
H3A H 0.065750 0.481312 0.299407 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4320(3) 0.40548(19) 0.04000(11) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.5765(3) -0.0161(2) 0.26448(12) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.561561 -0.083825 0.237783 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6568(3) 0.2924(2) 0.36985(11) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.6680(3) 0.4804(2) -0.01522(11) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.784962 0.467269 -0.025950 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6701(3) 0.2955(2) 0.44266(12) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.653358 0.225489 0.474566 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6263(3) 0.1809(2) 0.33603(11) 0.0186(4) Uani 1 1 d . . . . .
C11 C 0.7267(3) 0.5015(2) 0.42053(13) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.750974 0.575917 0.436343 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7315(3) 0.2647(2) 0.04441(11) 0.0177(4) Uani 1 1 d . . . . .
C13 C 0.3129(3) 0.4271(2) 0.25584(12) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.328444 0.338605 0.271069 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5705(3) 0.0826(2) 0.37638(12) 0.0217(5) Uani 1 1 d . . . . .
H14 H 0.551022 0.084007 0.428566 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8558(3) 0.5671(2) 0.12599(13) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.959364 0.505332 0.127677 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5704(3) 0.6260(2) 0.15662(11) 0.0167(4) Uani 1 1 d . . . . .
C18 C 0.7069(3) 0.7741(2) 0.08471(11) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.2649(3) 0.6794(2) 0.21189(12) 0.0221(5) Uani 1 1 d . . . . .
H19 H 0.251998 0.767168 0.195473 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8569(3) 0.6827(2) 0.08923(12) 0.0242(5) Uani 1 1 d . . . . .
H21 H 0.959331 0.700103 0.067081 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5619(3) 0.7434(2) 0.11941(11) 0.0195(4) Uani 1 1 d . . . . .
H22 H 0.456852 0.802993 0.117635 0.023 Uiso 1 1 calc R U . . .
C23 C 0.7033(3) 0.9003(2) 0.04410(13) 0.0253(5) Uani 1 1 d . . . . .
H23A H 0.588017 0.948021 0.042738 0.038 Uiso 1 1 calc R U . . .
H23B H 0.767523 0.881866 -0.006241 0.038 Uiso 1 1 calc R U . . .
H23C H 0.751987 0.953594 0.069264 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3439(3) 0.3113(2) 0.08028(11) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.6315(3) 0.0845(2) 0.22738(12) 0.0215(5) Uani 1 1 d . . . . .
H25 H 0.654076 0.083909 0.175149 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5431(3) -0.0182(2) 0.34045(12) 0.0207(5) Uani 1 1 d . . . . .
C28 C 0.7078(3) 0.4007(2) 0.46923(12) 0.0232(5) Uani 1 1 d . . . . .
C29 C 0.7102(3) 0.4928(2) 0.34917(12) 0.0230(5) Uani 1 1 d . . . . .
H29 H 0.722451 0.563307 0.316836 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1284(3) 0.6420(2) 0.25123(12) 0.0216(5) Uani 1 1 d . . . . .
C31 C 0.4790(3) -0.1242(2) 0.38228(13) 0.0285(5) Uani 1 1 d . . . . .
H31A H 0.572125 -0.192824 0.395139 0.043 Uiso 1 1 calc R U . . .
H31B H 0.422955 -0.161598 0.351743 0.043 Uiso 1 1 calc R U . . .
H31C H 0.400123 -0.087511 0.427307 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4196(3) 0.5897(2) 0.19650(11) 0.0177(4) Uani 1 1 d . . . . .
C33 C -0.0400(3) 0.7392(2) 0.26945(14) 0.0300(5) Uani 1 1 d . . . . .
H33A H -0.028562 0.827883 0.259404 0.045 Uiso 1 1 calc R U . . .
H33B H -0.088913 0.731807 0.321584 0.045 Uiso 1 1 calc R U . . .
H33C H -0.112200 0.721277 0.239241 0.045 Uiso 1 1 calc R U . . .
O6 O 0.27984(19) 0.04125(15) 0.15988(8) 0.0222(3) Uani 1 1 d G . . . .
H6A H 0.245727 0.033920 0.207005 0.033 Uiso 1 1 d G U . . .
H6B H 0.197941 0.034773 0.140864 0.033 Uiso 1 1 d G U . . .
O7 O 1.0239(2) 0.00829(16) 0.10970(9) 0.0278(4) Uani 1 1 d G . . . .
H7A H 0.955941 0.077512 0.095226 0.042 Uiso 1 1 d G U . . .
H7B H 1.062612 -0.041787 0.070914 0.042 Uiso 1 1 d G U . . .
O8 O 0.0773(2) 0.20203(15) 0.33147(8) 0.0290(4) Uani 1 1 d . . . . .
O9 O 0.1405(2) -0.00817(16) 0.30183(9) 0.0330(4) Uani 1 1 d . . . . .
O10 O 0.1490(2) 0.29729(16) 0.43220(9) 0.0336(4) Uani 1 1 d . . . . .
H10 H 0.117686 0.268319 0.398272 0.050 Uiso 1 1 calc R U . . .
O11 O 0.2185(3) 0.22593(18) 0.53700(10) 0.0411(5) Uani 1 1 d . . . . .
C7 C 0.1542(3) 0.2142(2) 0.48669(12) 0.0251(5) Uani 1 1 d . . . . .
C17 C -0.0250(3) -0.0568(2) 0.44143(12) 0.0208(5) Uani 1 1 d . . . . .
H17 H -0.043143 -0.096625 0.400663 0.025 Uiso 1 1 calc R U . . .
C20 C 0.0732(3) 0.1045(2) 0.48825(12) 0.0195(4) Uani 1 1 d . . . . .
C27 C 0.0938(3) 0.0812(2) 0.34738(12) 0.0234(5) Uani 1 1 d . . . . .
C34 C 0.0479(3) 0.0456(2) 0.42795(11) 0.0193(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0619(15) . ?
Co1 O2 2.0871(15) . ?
Co1 N1 2.1386(17) . ?
Co1 N2 2.1543(18) . ?
Co1 N3 2.1535(18) . ?
Co1 N4 2.1164(17) . ?
O1 C12 1.263(3) . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8696 . ?
O3 H3 0.8400 . ?
O3 C24 1.309(2) . ?
O4 C24 1.217(3) . ?
O5 C12 1.233(3) . ?
N1 C15 1.340(3) . ?
N1 C16 1.349(3) . ?
N2 C13 1.342(3) . ?
N2 C32 1.350(3) . ?
N3 C6 1.352(3) . ?
N3 C29 1.339(3) . ?
N4 C10 1.350(3) . ?
N4 C25 1.335(3) . ?
C1 C4 1.398(3) . ?
C1 C8 1.388(3) . ?
C1 C12 1.517(3) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 C28 1.506(3) . ?
C3 H3A 0.9500 . ?
C3 C13 1.378(3) . ?
C3 C30 1.390(3) . ?
C4 C8 1.393(3) 2_665 ?
C4 C24 1.495(3) . ?
C5 H5 0.9500 . ?
C5 C25 1.381(3) . ?
C5 C26 1.382(3) . ?
C6 C9 1.386(3) . ?
C6 C10 1.484(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C28 1.391(3) . ?
C10 C14 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C28 1.388(3) . ?
C11 C29 1.376(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C26 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C21 1.376(3) . ?
C16 C22 1.385(3) . ?
C16 C32 1.487(3) . ?
C18 C21 1.392(3) . ?
C18 C22 1.389(3) . ?
C18 C23 1.500(3) . ?
C19 H19 0.9500 . ?
C19 C30 1.388(3) . ?
C19 C32 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 0.9500 . ?
C26 C31 1.500(3) . ?
C29 H29 0.9500 . ?
C30 C33 1.503(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O6 H6A 0.8698 . ?
O6 H6B 0.8698 . ?
O7 H7A 0.8704 . ?
O7 H7B 0.8708 . ?
O8 C27 1.279(3) . ?
O9 C27 1.233(3) . ?
O10 H10 0.8400 . ?
O10 C7 1.307(3) . ?
O11 C7 1.210(3) . ?
C7 C20 1.513(3) . ?
C17 H17 0.9500 . ?
C17 C20 1.398(3) 2_556 ?
C17 C34 1.388(3) . ?
C20 C34 1.399(3) . ?
C27 C34 1.522(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 87.30(6) . . ?
O1 Co1 N1 93.89(6) . . ?
O1 Co1 N2 105.43(6) . . ?
O1 Co1 N3 161.70(6) . . ?
O1 Co1 N4 89.90(6) . . ?
O2 Co1 N1 91.14(6) . . ?
O2 Co1 N2 162.51(7) . . ?
O2 Co1 N3 82.94(6) . . ?
O2 Co1 N4 95.44(6) . . ?
N1 Co1 N2 76.32(7) . . ?
N1 Co1 N3 101.72(7) . . ?
N3 Co1 N2 87.68(7) . . ?
N4 Co1 N1 172.56(7) . . ?
N4 Co1 N2 96.51(7) . . ?
N4 Co1 N3 75.71(7) . . ?
C12 O1 Co1 143.90(14) . . ?
Co1 O2 H2A 126.9 . . ?
Co1 O2 H2B 126.9 . . ?
H2A O2 H2B 104.5 . . ?
C24 O3 H3 109.5 . . ?
C15 N1 Co1 125.94(14) . . ?
C15 N1 C16 117.36(18) . . ?
C16 N1 Co1 116.37(14) . . ?
C13 N2 Co1 125.96(15) . . ?
C13 N2 C32 117.38(19) . . ?
C32 N2 Co1 115.68(14) . . ?
C6 N3 Co1 116.48(14) . . ?
C29 N3 Co1 124.99(14) . . ?
C29 N3 C6 117.47(19) . . ?
C10 N4 Co1 117.59(14) . . ?
C25 N4 Co1 123.61(14) . . ?
C25 N4 C10 118.30(18) . . ?
C4 C1 C12 125.96(18) . . ?
C8 C1 C4 118.03(18) . . ?
C8 C1 C12 115.96(18) . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C28 C2 H2C 109.5 . . ?
C28 C2 H2D 109.5 . . ?
C28 C2 H2E 109.5 . . ?
C13 C3 H3A 120.0 . . ?
C13 C3 C30 120.0(2) . . ?
C30 C3 H3A 120.0 . . ?
C1 C4 C24 124.82(18) . . ?
C8 C4 C1 118.98(19) 2_665 . ?
C8 C4 C24 116.18(19) 2_665 . ?
C25 C5 H5 120.0 . . ?
C25 C5 C26 119.9(2) . . ?
C26 C5 H5 120.0 . . ?
N3 C6 C9 121.8(2) . . ?
N3 C6 C10 114.33(18) . . ?
C9 C6 C10 123.79(19) . . ?
C1 C8 C4 123.0(2) . 2_665 ?
C1 C8 H8 118.5 . . ?
C4 C8 H8 118.5 2_665 . ?
C6 C9 H9 119.8 . . ?
C6 C9 C28 120.3(2) . . ?
C28 C9 H9 119.8 . . ?
N4 C10 C6 114.85(18) . . ?
N4 C10 C14 121.5(2) . . ?
C14 C10 C6 123.60(19) . . ?
C28 C11 H11 120.3 . . ?
C29 C11 H11 120.3 . . ?
C29 C11 C28 119.5(2) . . ?
O1 C12 C1 118.58(18) . . ?
O5 C12 O1 124.5(2) . . ?
O5 C12 C1 116.75(19) . . ?
N2 C13 C3 123.1(2) . . ?
N2 C13 H13 118.5 . . ?
C3 C13 H13 118.5 . . ?
C10 C14 H14 119.9 . . ?
C10 C14 C26 120.1(2) . . ?
C26 C14 H14 119.9 . . ?
N1 C15 H15 118.3 . . ?
N1 C15 C21 123.5(2) . . ?
C21 C15 H15 118.3 . . ?
N1 C16 C22 122.32(19) . . ?
N1 C16 C32 115.29(18) . . ?
C22 C16 C32 122.39(19) . . ?
C21 C18 C23 121.0(2) . . ?
C22 C18 C21 117.25(19) . . ?
C22 C18 C23 121.7(2) . . ?
C30 C19 H19 119.8 . . ?
C32 C19 H19 119.8 . . ?
C32 C19 C30 120.3(2) . . ?
C15 C21 C18 119.5(2) . . ?
C15 C21 H21 120.2 . . ?
C18 C21 H21 120.2 . . ?
C16 C22 C18 120.0(2) . . ?
C16 C22 H22 120.0 . . ?
C18 C22 H22 120.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C4 115.38(18) . . ?
O4 C24 O3 122.90(19) . . ?
O4 C24 C4 121.71(19) . . ?
N4 C25 C5 122.8(2) . . ?
N4 C25 H25 118.6 . . ?
C5 C25 H25 118.6 . . ?
C5 C26 C14 117.3(2) . . ?
C5 C26 C31 121.2(2) . . ?
C14 C26 C31 121.6(2) . . ?
C9 C28 C2 122.2(2) . . ?
C11 C28 C2 120.6(2) . . ?
C11 C28 C9 117.2(2) . . ?
N3 C29 C11 123.7(2) . . ?
N3 C29 H29 118.2 . . ?
C11 C29 H29 118.2 . . ?
C3 C30 C33 122.2(2) . . ?
C19 C30 C3 116.9(2) . . ?
C19 C30 C33 120.9(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C16 115.32(18) . . ?
N2 C32 C19 122.4(2) . . ?
C19 C32 C16 122.28(19) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 104.4 . . ?
C7 O10 H10 109.5 . . ?
O10 C7 C20 119.4(2) . . ?
O11 C7 O10 121.0(2) . . ?
O11 C7 C20 119.5(2) . . ?
C20 C17 H17 118.2 2_556 . ?
C34 C17 H17 118.2 . . ?
C34 C17 C20 123.5(2) . 2_556 ?
C17 C20 C7 114.26(19) 2_556 . ?
C17 C20 C34 118.5(2) 2_556 . ?
C34 C20 C7 127.21(19) . . ?
O8 C27 C34 117.8(2) . . ?
O9 C27 O8 124.6(2) . . ?
O9 C27 C34 117.6(2) . . ?
C17 C34 C20 117.99(19) . . ?
C17 C34 C27 115.33(19) . . ?
C20 C34 C27 126.7(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
Co1 O1 C12 O5 177.14(16) . . . . ?
Co1 O1 C12 C1 1.9(3) . . . . ?
Co1 N1 C15 C21 173.10(17) . . . . ?
Co1 N1 C16 C22 -172.50(16) . . . . ?
Co1 N1 C16 C32 7.9(2) . . . . ?
Co1 N2 C13 C3 166.95(17) . . . . ?
Co1 N2 C32 C16 9.8(2) . . . . ?
Co1 N2 C32 C19 -168.13(16) . . . . ?
Co1 N3 C6 C9 168.11(16) . . . . ?
Co1 N3 C6 C10 -9.4(2) . . . . ?
Co1 N3 C29 C11 -166.33(17) . . . . ?
Co1 N4 C10 C6 -8.6(2) . . . . ?
Co1 N4 C10 C14 170.38(16) . . . . ?
Co1 N4 C25 C5 -169.97(17) . . . . ?
N1 C15 C21 C18 -1.2(4) . . . . ?
N1 C16 C22 C18 -1.4(3) . . . . ?
N1 C16 C32 N2 -11.7(3) . . . . ?
N1 C16 C32 C19 166.2(2) . . . . ?
N3 C6 C9 C28 -0.8(3) . . . . ?
N3 C6 C10 N4 11.7(3) . . . . ?
N3 C6 C10 C14 -167.2(2) . . . . ?
N4 C10 C14 C26 0.4(3) . . . . ?
C1 C4 C24 O3 -0.5(3) . . . . ?
C1 C4 C24 O4 -179.3(2) . . . . ?
C4 C1 C8 C4 -0.1(3) . . . 2_665 ?
C4 C1 C12 O1 -83.9(3) . . . . ?
C4 C1 C12 O5 100.4(2) . . . . ?
C6 N3 C29 C11 1.5(3) . . . . ?
C6 C9 C28 C2 -177.8(2) . . . . ?
C6 C9 C28 C11 1.6(3) . . . . ?
C6 C10 C14 C26 179.3(2) . . . . ?
C8 C1 C4 C8 0.1(3) . . . 2_665 ?
C8 C1 C4 C24 178.35(19) . . . . ?
C8 C1 C12 O1 98.5(2) . . . . ?
C8 C1 C12 O5 -77.1(3) . . . . ?
C8 C4 C24 O3 177.79(18) 2_665 . . . ?
C8 C4 C24 O4 -1.0(3) 2_665 . . . ?
C9 C6 C10 N4 -165.7(2) . . . . ?
C9 C6 C10 C14 15.4(3) . . . . ?
C10 N4 C25 C5 1.7(3) . . . . ?
C10 C6 C9 C28 176.5(2) . . . . ?
C10 C14 C26 C5 1.1(3) . . . . ?
C10 C14 C26 C31 -178.5(2) . . . . ?
C12 C1 C4 C8 -177.41(19) . . . 2_665 ?
C12 C1 C4 C24 0.9(3) . . . . ?
C12 C1 C8 C4 177.66(18) . . . 2_665 ?
C13 N2 C32 C16 179.12(19) . . . . ?
C13 N2 C32 C19 1.2(3) . . . . ?
C13 C3 C30 C19 0.8(3) . . . . ?
C13 C3 C30 C33 -178.9(2) . . . . ?
C15 N1 C16 C22 1.4(3) . . . . ?
C15 N1 C16 C32 -178.29(19) . . . . ?
C16 N1 C15 C21 -0.1(3) . . . . ?
C21 C18 C22 C16 0.1(3) . . . . ?
C22 C16 C32 N2 168.66(19) . . . . ?
C22 C16 C32 C19 -13.4(3) . . . . ?
C22 C18 C21 C15 1.1(3) . . . . ?
C23 C18 C21 C15 -179.1(2) . . . . ?
C23 C18 C22 C16 -179.74(19) . . . . ?
C25 N4 C10 C6 179.23(18) . . . . ?
C25 N4 C10 C14 -1.8(3) . . . . ?
C25 C5 C26 C14 -1.2(3) . . . . ?
C25 C5 C26 C31 178.4(2) . . . . ?
C26 C5 C25 N4 -0.2(3) . . . . ?
C28 C11 C29 N3 -0.7(4) . . . . ?
C29 N3 C6 C9 -0.8(3) . . . . ?
C29 N3 C6 C10 -178.26(19) . . . . ?
C29 C11 C28 C2 178.5(2) . . . . ?
C29 C11 C28 C9 -0.9(3) . . . . ?
C30 C3 C13 N2 0.2(4) . . . . ?
C30 C19 C32 N2 -0.3(3) . . . . ?
C30 C19 C32 C16 -178.0(2) . . . . ?
C32 N2 C13 C3 -1.2(3) . . . . ?
C32 C16 C22 C18 178.26(19) . . . . ?
C32 C19 C30 C3 -0.7(3) . . . . ?
C32 C19 C30 C33 179.0(2) . . . . ?
O8 C27 C34 C17 144.1(2) . . . . ?
O8 C27 C34 C20 -36.5(3) . . . . ?
O9 C27 C34 C17 -34.3(3) . . . . ?
O9 C27 C34 C20 145.2(2) . . . . ?
O10 C7 C20 C17 -154.9(2) . . . 2_556 ?
O10 C7 C20 C34 27.3(3) . . . . ?
O11 C7 C20 C17 22.9(3) . . . 2_556 ?
O11 C7 C20 C34 -154.9(2) . . . . ?
C7 C20 C34 C17 178.1(2) . . . . ?
C7 C20 C34 C27 -1.3(4) . . . . ?
C17 C20 C34 C17 0.4(3) 2_556 . . . ?
C17 C20 C34 C27 -179.0(2) 2_556 . . . ?
C20 C17 C34 C20 -0.5(4) 2_556 . . . ?
C20 C17 C34 C27 179.0(2) 2_556 . . . ?

_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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2274609'
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 Mn N2 O5'
_chemical_formula_sum            'C17 H15 Mn N2 O5'
_chemical_formula_weight         382.25
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1840(9)
_cell_length_b                   9.3574(8)
_cell_length_c                   13.4896(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.953(3)
_cell_angle_gamma                90
_cell_volume                     1655.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    274.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37872
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      274.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3162
_reflns_number_total             3777
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.035
_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)+(0.0397P)²+0.9436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Mn1-H2A \\sim Mn1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C7(H7), C11(H11), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.62815(2) 0.58830(3) 0.28528(2) 0.02578(9) Uani 1 1 d D . . . .
O1 O 0.60433(10) 0.74854(14) 0.18017(9) 0.0343(3) Uani 1 1 d . . . . .
O2 O 0.65064(14) 0.44684(16) 0.16408(11) 0.0471(4) Uani 1 1 d G . . . .
H2A H 0.656923 0.478591 0.105982 0.071 Uiso 1 1 d DG U . . .
H2B H 0.674709 0.362577 0.163947 0.071 Uiso 1 1 d DG U . . .
O3 O 0.64367(13) 0.66090(16) 0.03477(11) 0.0473(4) Uani 1 1 d . . . . .
O4 O 0.28509(9) 0.82938(13) -0.15268(10) 0.0310(3) Uani 1 1 d . . . . .
O5 O 0.23831(9) 1.04606(14) -0.11704(10) 0.0325(3) Uani 1 1 d . . . . .
N1 N 0.56337(12) 0.68889(18) 0.41744(12) 0.0328(4) Uani 1 1 d . . . . .
N2 N 0.46441(12) 0.51796(18) 0.28281(12) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.46610(12) 0.86251(18) -0.01997(13) 0.0240(3) Uani 1 1 d . . . . .
H1 H 0.443424 0.769888 -0.034048 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1527(2) 0.3879(3) 0.2921(2) 0.0653(8) Uani 1 1 d . . . . .
H2C H 0.120400 0.373255 0.225826 0.098 Uiso 1 1 calc R U . . .
H2D H 0.116139 0.459547 0.324920 0.098 Uiso 1 1 calc R U . . .
H2E H 0.152584 0.299988 0.328807 0.098 Uiso 1 1 calc R U . . .
C3 C 0.61478(16) 0.7764(3) 0.48268(17) 0.0448(5) Uani 1 1 d . . . . .
H3 H 0.682455 0.796456 0.474326 0.054 Uiso 1 1 calc R U . . .
C4 C 0.40696(12) 0.97730(18) -0.05773(12) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.57325(18) 0.8386(3) 0.56164(18) 0.0487(6) Uani 1 1 d . . . . .
H5 H 0.612675 0.898286 0.605285 0.058 Uiso 1 1 calc R U . . .
C6 C 0.55807(12) 0.88306(18) 0.03815(12) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.31566(18) 0.3957(3) 0.20979(18) 0.0512(6) Uani 1 1 d . . . . .
H7 H 0.284871 0.340692 0.157661 0.061 Uiso 1 1 calc R U . . .
C8 C 0.30451(12) 0.94994(18) -0.11320(12) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.47258(17) 0.8119(2) 0.57569(16) 0.0411(5) Uani 1 1 d . . . . .
C10 C 0.41077(14) 0.5627(2) 0.35642(14) 0.0309(4) Uani 1 1 d . . . . .
C11 C 0.41631(17) 0.4372(3) 0.21028(17) 0.0467(5) Uani 1 1 d . . . . .
H11 H 0.452282 0.407834 0.158107 0.056 Uiso 1 1 calc R U . . .
C12 C 0.46537(14) 0.6608(2) 0.43092(14) 0.0295(4) Uani 1 1 d . . . . .
C13 C 0.26095(17) 0.4364(3) 0.28726(17) 0.0454(5) Uani 1 1 d . . . . .
C14 C 0.60893(13) 0.75289(19) 0.08716(13) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.4223(2) 0.8743(3) 0.6605(2) 0.0637(7) Uani 1 1 d . . . . .
H15A H 0.458473 0.844575 0.722540 0.096 Uiso 1 1 calc R U . . .
H15B H 0.353022 0.841677 0.657135 0.096 Uiso 1 1 calc R U . . .
H15C H 0.423284 0.976733 0.656274 0.096 Uiso 1 1 calc R U . . .
C16 C 0.41867(16) 0.7213(2) 0.50809(15) 0.0377(4) Uani 1 1 d . . . . .
H16 H 0.350642 0.700904 0.514651 0.045 Uiso 1 1 calc R U . . .
C17 C 0.31030(15) 0.5225(2) 0.36080(15) 0.0387(5) Uani 1 1 d . . . . .
H17 H 0.275632 0.553536 0.413457 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0652(13) . ?
Mn1 O2 2.1479(15) . ?
Mn1 O4 2.2839(12) 4_676 ?
Mn1 O5 2.2426(13) 4_676 ?
Mn1 N1 2.2605(16) . ?
Mn1 N2 2.2538(16) . ?
Mn1 C8 2.5981(16) 4_676 ?
O1 C14 1.263(2) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
O3 C14 1.232(2) . ?
O4 C8 1.262(2) . ?
O5 C8 1.251(2) . ?
N1 C3 1.334(3) . ?
N1 C12 1.349(2) . ?
N2 C10 1.344(2) . ?
N2 C11 1.342(3) . ?
C1 H1 0.9300 . ?
C1 C4 1.392(2) . ?
C1 C6 1.387(2) . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 C13 1.505(3) . ?
C3 H3 0.9300 . ?
C3 C5 1.376(3) . ?
C4 C6 1.402(2) 3_675 ?
C4 C8 1.497(2) . ?
C5 H5 0.9300 . ?
C5 C9 1.383(3) . ?
C6 C14 1.509(2) . ?
C7 H7 0.9300 . ?
C7 C11 1.382(3) . ?
C7 C13 1.383(3) . ?
C9 C15 1.499(3) . ?
C9 C16 1.386(3) . ?
C10 C12 1.490(3) . ?
C10 C17 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C16 1.384(3) . ?
C13 C17 1.387(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 87.02(6) . . ?
O1 Mn1 O4 94.25(5) . 4_676 ?
O1 Mn1 O5 148.59(5) . 4_676 ?
O1 Mn1 N1 101.31(6) . . ?
O1 Mn1 N2 97.17(6) . . ?
O1 Mn1 C8 121.73(5) . 4_676 ?
O2 Mn1 O4 107.18(6) . 4_676 ?
O2 Mn1 O5 88.26(6) . 4_676 ?
O2 Mn1 N1 161.85(7) . . ?
O2 Mn1 N2 90.94(7) . . ?
O2 Mn1 C8 97.45(6) . 4_676 ?
O4 Mn1 C8 29.07(5) 4_676 4_676 ?
O5 Mn1 O4 57.78(4) 4_676 4_676 ?
O5 Mn1 N1 92.56(6) 4_676 . ?
O5 Mn1 N2 113.95(6) 4_676 . ?
O5 Mn1 C8 28.76(5) 4_676 4_676 ?
N1 Mn1 O4 88.43(5) . 4_676 ?
N1 Mn1 C8 91.85(5) . 4_676 ?
N2 Mn1 O4 159.05(6) . 4_676 ?
N2 Mn1 N1 72.16(6) . . ?
N2 Mn1 C8 140.45(6) . 4_676 ?
C14 O1 Mn1 133.30(12) . . ?
Mn1 O2 H2A 121.4 . . ?
Mn1 O2 H2B 130.9 . . ?
H2A O2 H2B 104.5 . . ?
C8 O4 Mn1 89.40(10) . 4_575 ?
C8 O5 Mn1 91.59(10) . 4_575 ?
C3 N1 Mn1 124.62(13) . . ?
C3 N1 C12 117.30(17) . . ?
C12 N1 Mn1 118.08(12) . . ?
C10 N2 Mn1 118.33(13) . . ?
C11 N2 Mn1 123.68(14) . . ?
C11 N2 C10 117.96(17) . . ?
C4 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C6 C1 C4 121.56(16) . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C13 C2 H2C 109.5 . . ?
C13 C2 H2D 109.5 . . ?
C13 C2 H2E 109.5 . . ?
N1 C3 H3 118.2 . . ?
N1 C3 C5 123.7(2) . . ?
C5 C3 H3 118.2 . . ?
C1 C4 C6 119.30(15) . 3_675 ?
C1 C4 C8 119.54(15) . . ?
C6 C4 C8 121.05(15) 3_675 . ?
C3 C5 H5 120.2 . . ?
C3 C5 C9 119.6(2) . . ?
C9 C5 H5 120.2 . . ?
C1 C6 C4 119.13(15) . 3_675 ?
C1 C6 C14 117.27(15) . . ?
C4 C6 C14 123.18(14) 3_675 . ?
C11 C7 H7 120.2 . . ?
C11 C7 C13 119.6(2) . . ?
C13 C7 H7 120.2 . . ?
O4 C8 Mn1 61.53(8) . 4_575 ?
O4 C8 C4 119.79(15) . . ?
O5 C8 Mn1 59.64(9) . 4_575 ?
O5 C8 O4 121.00(15) . . ?
O5 C8 C4 119.17(15) . . ?
C4 C8 Mn1 177.47(12) . 4_575 ?
C5 C9 C15 122.7(2) . . ?
C5 C9 C16 117.02(19) . . ?
C16 C9 C15 120.2(2) . . ?
N2 C10 C12 115.83(16) . . ?
N2 C10 C17 121.75(18) . . ?
C17 C10 C12 122.41(18) . . ?
N2 C11 C7 122.8(2) . . ?
N2 C11 H11 118.6 . . ?
C7 C11 H11 118.6 . . ?
N1 C12 C10 115.56(16) . . ?
N1 C12 C16 121.92(18) . . ?
C16 C12 C10 122.51(17) . . ?
C7 C13 C2 121.4(2) . . ?
C7 C13 C17 117.2(2) . . ?
C17 C13 C2 121.4(2) . . ?
O1 C14 C6 113.34(15) . . ?
O3 C14 O1 127.34(17) . . ?
O3 C14 C6 119.16(16) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16 119.8 . . ?
C12 C16 C9 120.47(19) . . ?
C12 C16 H16 119.8 . . ?
C10 C17 C13 120.48(19) . . ?
C10 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?

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 C14 O3 -10.8(3) . . . . ?
Mn1 O1 C14 C6 164.50(12) . . . . ?
Mn1 O4 C8 O5 4.66(17) 4_575 . . . ?
Mn1 O4 C8 C4 -177.53(14) 4_575 . . . ?
Mn1 O5 C8 O4 -4.75(18) 4_575 . . . ?
Mn1 O5 C8 C4 177.43(14) 4_575 . . . ?
Mn1 N1 C3 C5 178.74(19) . . . . ?
Mn1 N1 C12 C10 1.0(2) . . . . ?
Mn1 N1 C12 C16 -178.04(15) . . . . ?
Mn1 N2 C10 C12 2.4(2) . . . . ?
Mn1 N2 C10 C17 -179.12(15) . . . . ?
Mn1 N2 C11 C7 -179.65(19) . . . . ?
N1 C3 C5 C9 -0.5(4) . . . . ?
N1 C12 C16 C9 -1.0(3) . . . . ?
N2 C10 C12 N1 -2.3(2) . . . . ?
N2 C10 C12 C16 176.79(18) . . . . ?
N2 C10 C17 C13 -1.4(3) . . . . ?
C1 C4 C8 O4 -22.3(2) . . . . ?
C1 C4 C8 O5 155.56(17) . . . . ?
C1 C6 C14 O1 -107.56(18) . . . . ?
C1 C6 C14 O3 68.1(2) . . . . ?
C2 C13 C17 C10 178.2(2) . . . . ?
C3 N1 C12 C10 179.98(18) . . . . ?
C3 N1 C12 C16 0.9(3) . . . . ?
C3 C5 C9 C15 179.3(3) . . . . ?
C3 C5 C9 C16 0.4(4) . . . . ?
C4 C1 C6 C4 -1.2(3) . . . 3_675 ?
C4 C1 C6 C14 171.65(16) . . . . ?
C4 C6 C14 O1 65.0(2) 3_675 . . . ?
C4 C6 C14 O3 -119.4(2) 3_675 . . . ?
C5 C9 C16 C12 0.3(3) . . . . ?
C6 C1 C4 C6 1.2(3) . . . 3_675 ?
C6 C1 C4 C8 -175.17(16) . . . . ?
C6 C4 C8 O4 161.42(16) 3_675 . . . ?
C6 C4 C8 O5 -20.7(2) 3_675 . . . ?
C7 C13 C17 C10 -1.2(3) . . . . ?
C10 N2 C11 C7 -1.7(4) . . . . ?
C10 C12 C16 C9 179.96(18) . . . . ?
C11 N2 C10 C12 -175.63(18) . . . . ?
C11 N2 C10 C17 2.8(3) . . . . ?
C11 C7 C13 C2 -177.1(3) . . . . ?
C11 C7 C13 C17 2.2(4) . . . . ?
C12 N1 C3 C5 -0.1(3) . . . . ?
C12 C10 C17 C13 176.93(19) . . . . ?
C13 C7 C11 N2 -0.8(4) . . . . ?
C15 C9 C16 C12 -178.6(2) . . . . ?
C17 C10 C12 N1 179.31(18) . . . . ?
C17 C10 C12 C16 -1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
