# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_I
_database_code_depnum_ccdc_archive 'CCDC 2219675'
loop_
_audit_author_name
_audit_author_address
'Lukas Smolko'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        bis(flufenamato)neocuproinemanganese(II)
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H30 Mn F6 N4 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C42 H30 Mn F6 N4 O4'
_chemical_formula_weight         823.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2xab;2ybc;2zac'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   9.7662(2)
_cell_length_b                   12.80100(10)
_cell_length_c                   28.8216(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3603.19(9)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    27361
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      75.15
_cell_measurement_temperature    94.97(11)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1684

_exptl_absorpt_coefficient_mu    3.696
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.038
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      94.97
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            65990
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         75.45
_diffrn_reflns_theta_full        75.45
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             7399
_reflns_number_gt                6798
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.0913
_refine_ls_R_factor_all          0.0469
_refine_ls_wR_factor_ref         0.0923
_refine_ls_goodness_of_fit_ref   2.38
_refine_ls_goodness_of_fit_gt    2.46
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7399
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_number_constraints    112
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0284
_refine_ls_shift/su_mean         0.0028
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  3231 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn -0.5299 2.8052 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.51192(4) 0.31183(3) 0.388886(13) Uani 0.01702(11) 4 1 d . . .
F1 F 1.1404(2) 0.24367(13) 0.20483(6) Uani 0.0330(6) 4 1 d . . .
F2 F 1.2052(2) 0.08784(14) 0.18814(6) Uani 0.0370(6) 4 1 d . . .
O3 O 0.5399(2) 0.39925(15) 0.45265(6) Uani 0.0235(6) 4 1 d . . .
O4 O 0.6797(2) 0.44032(15) 0.39598(6) Uani 0.0235(6) 4 1 d . . .
F3 F 1.3528(2) 0.20156(17) 0.21094(7) Uani 0.0448(7) 4 1 d . . .
O2 O 0.6800(2) 0.20221(15) 0.35873(7) Uani 0.0291(6) 4 1 d . . .
N1 N 0.4126(3) 0.36365(16) 0.32303(8) Uani 0.0195(7) 4 1 d . . .
O1 O 0.5491(2) 0.15736(16) 0.41670(8) Uani 0.0352(7) 4 1 d . . .
N3 N 0.9022(3) 0.08420(18) 0.34123(8) Uani 0.0230(7) 4 1 d . . .
N4 N 0.9047(3) 0.55499(19) 0.41877(8) Uani 0.0224(7) 4 1 d . . .
N2 N 0.2849(2) 0.29698(17) 0.40169(7) Uani 0.0195(6) 4 1 d . . .
C12 C 0.2720(3) 0.36848(20) 0.32483(9) Uani 0.0198(8) 4 1 d . . .
C4 C 0.1924(3) 0.4054(2) 0.28779(10) Uani 0.0245(8) 4 1 d . . .
C29 C 0.6390(3) 0.45298(19) 0.43728(9) Uani 0.0189(7) 4 1 d . . .
C28 C 1.2259(3) 0.1675(2) 0.21824(11) Uani 0.0278(9) 4 1 d . . .
C31 C 0.8355(3) 0.57420(19) 0.46009(9) Uani 0.0192(8) 4 1 d . . .
C21 C 0.8440(3) 0.01202(19) 0.37151(9) Uani 0.0203(8) 4 1 d . . .
C11 C 0.2045(3) 0.33080(19) 0.36599(9) Uani 0.0210(8) 4 1 d . . .
C5 C 0.0461(3) 0.4055(2) 0.29134(11) Uani 0.0304(9) 4 1 d . . .
C37 C 1.0909(3) 0.6241(2) 0.37288(10) Uani 0.0236(8) 4 1 d . . .
C36 C 1.0454(3) 0.5715(2) 0.41238(10) Uani 0.0212(8) 4 1 d . . .
C10 C 0.2226(3) 0.2587(2) 0.43941(10) Uani 0.0262(9) 4 1 d . . .
C1 C 0.4758(3) 0.39162(19) 0.28408(9) Uani 0.0221(8) 4 1 d . . .
C41 C 1.1418(4) 0.5353(2) 0.44429(11) Uani 0.0286(9) 4 1 d . . .
C23 C 1.0676(3) 0.1241(2) 0.28239(10) Uani 0.0227(8) 4 1 d . . .
C27 C 1.1492(3) 0.0591(2) 0.35554(10) Uani 0.0250(8) 4 1 d . . .
C30 C 0.7063(3) 0.52966(19) 0.46901(9) Uani 0.0197(8) 4 1 d . . .
C9 C 0.0800(3) 0.2508(3) 0.44266(11) Uani 0.0299(9) 4 1 d . . .
C38 C 1.2306(3) 0.6383(2) 0.36563(11) Uani 0.0298(9) 4 1 d . . .
C19 C 0.8398(4) -0.1605(2) 0.40579(10) Uani 0.0297(9) 4 1 d . . .
C24 C 1.2013(3) 0.1337(2) 0.26742(10) Uani 0.0238(8) 4 1 d . . .
C20 C 0.9012(3) -0.0875(2) 0.37730(9) Uani 0.0242(8) 4 1 d . . .
C32 C 0.8930(3) 0.6417(2) 0.49321(9) Uani 0.0225(8) 4 1 d . . .
C7 C 0.0612(3) 0.3299(2) 0.36761(10) Uani 0.0245(8) 4 1 d . . .
C16 C 0.7196(3) 0.0355(2) 0.39450(9) Uani 0.0227(8) 4 1 d . . .
C26 C 1.2824(3) 0.0683(2) 0.34008(10) Uani 0.0277(9) 4 1 d . . .
C22 C 1.0387(3) 0.08676(19) 0.32688(9) Uani 0.0217(8) 4 1 d . . .
C25 C 1.3104(4) 0.1059(2) 0.29590(11) Uani 0.0282(9) 4 1 d . . .
C15 C 0.6464(3) 0.1370(2) 0.38942(10) Uani 0.0224(7) 4 1 d . . .
C6 C -0.0163(3) 0.3686(2) 0.32951(11) Uani 0.0287(9) 4 1 d . . .
C17 C 0.6598(4) -0.0407(2) 0.42309(10) Uani 0.0289(9) 4 1 d . . .
C35 C 0.6379(3) 0.5566(2) 0.51017(10) Uani 0.0253(9) 4 1 d . . .
C3 C 0.2631(4) 0.4383(2) 0.24763(10) Uani 0.0303(10) 4 1 d . . .
C33 C 0.8241(3) 0.6655(2) 0.53336(10) Uani 0.0264(9) 4 1 d . . .
C34 C 0.6950(4) 0.6241(2) 0.54214(10) Uani 0.0295(9) 4 1 d . . .
C8 C -0.0005(3) 0.2873(2) 0.40762(10) Uani 0.0290(8) 4 1 d . . .
C14 C 0.3087(4) 0.2260(3) 0.47959(11) Uani 0.0371(11) 4 1 d . . .
C39 C 1.3251(3) 0.6005(2) 0.39707(12) Uani 0.0362(10) 4 1 d . . .
C18 C 0.7186(4) -0.1375(2) 0.42916(11) Uani 0.0343(10) 4 1 d . . .
C40 C 1.2809(4) 0.5496(2) 0.43691(12) Uani 0.0349(10) 4 1 d . . .
C13 C 0.6282(3) 0.3801(2) 0.28241(10) Uani 0.0274(9) 4 1 d . . .
C42 C 1.2770(4) 0.6998(3) 0.32454(12) Uani 0.0399(11) 4 1 d . . .
C2 C 0.4016(4) 0.4302(2) 0.24548(10) Uani 0.0287(9) 4 1 d . . .
H1c5 H -0.00789 0.432249 0.266173 Uiso 0.0365 4 1 d . . .
H1c37 H 1.026062 0.650414 0.350759 Uiso 0.0283 4 1 d . . .
H1c41 H 1.111433 0.499873 0.471786 Uiso 0.0343 4 1 d . . .
H1c23 H 0.993838 0.143157 0.26206 Uiso 0.0273 4 1 d . . .
H1c27 H 1.131801 0.033441 0.386277 Uiso 0.03 4 1 d . . .
H1c9 H 0.038879 0.219649 0.469572 Uiso 0.0359 4 1 d . . .
H1c19 H 0.881167 -0.227969 0.409547 Uiso 0.0357 4 1 d . . .
H1c20 H 0.984191 -0.105186 0.361257 Uiso 0.0291 4 1 d . . .
H1c32 H 0.98171 0.671598 0.487689 Uiso 0.027 4 1 d . . .
H1c26 H 1.356493 0.048557 0.360118 Uiso 0.0333 4 1 d . . .
H1c25 H 1.403146 0.112555 0.285224 Uiso 0.0339 4 1 d . . .
H1c6 H -0.114454 0.36833 0.331086 Uiso 0.0344 4 1 d . . .
H1c17 H 0.575702 -0.024869 0.438826 Uiso 0.0347 4 1 d . . .
H1c35 H 0.549186 0.52723 0.516253 Uiso 0.0304 4 1 d . . .
H1c3 H 0.213143 0.466392 0.221793 Uiso 0.0363 4 1 d . . .
H1c33 H 0.865566 0.711299 0.555682 Uiso 0.0317 4 1 d . . .
H1c34 H 0.646347 0.642251 0.569945 Uiso 0.0354 4 1 d . . .
H1c8 H -0.098402 0.284038 0.410138 Uiso 0.0348 4 1 d . . .
H1c14 H 0.250654 0.207113 0.505125 Uiso 0.0446 4 1 d . . .
H2c14 H 0.363767 0.167071 0.470873 Uiso 0.0446 4 1 d . . .
H3c14 H 0.367086 0.282797 0.488632 Uiso 0.0446 4 1 d . . .
H1c39 H 1.421265 0.609424 0.391387 Uiso 0.0434 4 1 d . . .
H1c18 H 0.67673 -0.188272 0.449157 Uiso 0.0412 4 1 d . . .
H1c40 H 1.346219 0.524555 0.459186 Uiso 0.0419 4 1 d . . .
H1c13 H 0.652099 0.307831 0.286271 Uiso 0.0329 4 1 d . . .
H2c13 H 0.661528 0.404473 0.253015 Uiso 0.0329 4 1 d . . .
H3c13 H 0.668735 0.420445 0.306888 Uiso 0.0329 4 1 d . . .
H1c2 H 0.449258 0.450711 0.217802 Uiso 0.0344 4 1 d . . .
F4 F 1.3381(5) 0.7853(2) 0.33513(10) Uani 0.1053(15) 4 1 d . . .
F5 F 1.1851(3) 0.7184(5) 0.29500(12) Uani 0.167(3) 4 1 d . . .
F6 F 1.3707(5) 0.6496(3) 0.30048(15) Uani 0.1315(18) 4 1 d . . .
H1n4 H 0.856(4) 0.524(3) 0.3971(13) Uiso 0.036(10) 4 1 d . . .
H1n3 H 0.850(4) 0.143(3) 0.3357(11) Uiso 0.029(9) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O3 . . 2.1687(19) ?
Mn1 O1 . . 2.164(2) ?
F1 C28 . . 1.341(4) ?
F2 C28 . . 1.353(3) ?
O3 C29 . . 1.267(3) ?
O4 C29 . . 1.265(3) ?
F3 C28 . . 1.332(4) ?
O2 C15 . . 1.260(3) ?
N1 C12 . . 1.376(4) ?
N1 C1 . . 1.331(4) ?
O1 C15 . . 1.261(4) ?
N3 C21 . . 1.392(4) ?
N3 C22 . . 1.396(4) ?
N3 H1n3 . . 0.93(3) ?
N4 C31 . . 1.392(4) ?
N4 C36 . . 1.403(4) ?
N4 H1n4 . . 0.88(4) ?
N2 C11 . . 1.365(4) ?
N2 C10 . . 1.339(4) ?
C12 C4 . . 1.402(4) ?
C12 C11 . . 1.440(4) ?
C4 C5 . . 1.433(5) ?
C4 C3 . . 1.411(4) ?
C29 C30 . . 1.494(4) ?
C28 C24 . . 1.502(4) ?
C31 C30 . . 1.407(4) ?
C31 C32 . . 1.403(4) ?
C21 C20 . . 1.402(4) ?
C21 C16 . . 1.417(4) ?
C11 C7 . . 1.400(4) ?
C5 C6 . . 1.344(4) ?
C5 H1c5 . . 0.96 ?
C37 C36 . . 1.394(4) ?
C37 C38 . . 1.390(5) ?
C37 H1c37 . . 0.96 ?
C36 C41 . . 1.396(4) ?
C10 C9 . . 1.400(5) ?
C10 C14 . . 1.491(4) ?
C1 C13 . . 1.497(5) ?
C1 C2 . . 1.417(4) ?
C41 C40 . . 1.387(5) ?
C41 H1c41 . . 0.96 ?
C23 C24 . . 1.380(4) ?
C23 C22 . . 1.398(4) ?
C23 H1c23 . . 0.96 ?
C27 C26 . . 1.381(5) ?
C27 C22 . . 1.404(4) ?
C27 H1c27 . . 0.96 ?
C30 C35 . . 1.404(4) ?
C9 C8 . . 1.362(4) ?
C9 H1c9 . . 0.96 ?
C38 C39 . . 1.381(5) ?
C38 C42 . . 1.494(5) ?
C19 C20 . . 1.381(4) ?
C19 C18 . . 1.394(5) ?
C19 H1c19 . . 0.96 ?
C24 C25 . . 1.391(4) ?
C20 H1c20 . . 0.96 ?
C32 C33 . . 1.373(4) ?
C32 H1c32 . . 0.96 ?
C7 C6 . . 1.422(4) ?
C7 C8 . . 1.411(4) ?
C16 C15 . . 1.490(4) ?
C16 C17 . . 1.404(4) ?
C26 C25 . . 1.388(4) ?
C26 H1c26 . . 0.96 ?
C25 H1c25 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C17 C18 . . 1.377(4) ?
C17 H1c17 . . 0.96 ?
C35 C34 . . 1.380(4) ?
C35 H1c35 . . 0.96 ?
C3 C2 . . 1.358(5) ?
C3 H1c3 . . 0.96 ?
C33 C34 . . 1.391(5) ?
C33 H1c33 . . 0.96 ?
C34 H1c34 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C39 C40 . . 1.388(5) ?
C39 H1c39 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C40 H1c40 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C2 H1c2 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Mn1 O1 . . . 97.83(8) ?
Mn1 O3 C29 . . . 94.60(15) ?
C12 N1 C1 . . . 118.8(2) ?
Mn1 O1 C15 . . . 94.84(17) ?
C21 N3 C22 . . . 126.2(2) ?
C21 N3 H1n3 . . . 115(2) ?
C22 N3 H1n3 . . . 117(2) ?
C31 N4 C36 . . . 124.2(2) ?
C31 N4 H1n4 . . . 115(2) ?
C36 N4 H1n4 . . . 120(2) ?
C11 N2 C10 . . . 117.9(2) ?
N1 C12 C4 . . . 122.6(3) ?
N1 C12 C11 . . . 118.2(2) ?
C4 C12 C11 . . . 119.1(3) ?
C12 C4 C5 . . . 119.9(3) ?
C12 C4 C3 . . . 117.0(3) ?
C5 C4 C3 . . . 123.1(3) ?
O3 C29 O4 . . . 119.9(2) ?
O3 C29 C30 . . . 118.6(2) ?
O4 C29 C30 . . . 121.5(2) ?
F1 C28 F2 . . . 105.7(2) ?
F1 C28 F3 . . . 107.2(2) ?
F1 C28 C24 . . . 112.4(3) ?
F2 C28 F3 . . . 106.5(2) ?
F2 C28 C24 . . . 111.4(2) ?
F3 C28 C24 . . . 113.1(3) ?
N4 C31 C30 . . . 121.2(2) ?
N4 C31 C32 . . . 119.7(3) ?
C30 C31 C32 . . . 119.0(2) ?
N3 C21 C20 . . . 121.0(3) ?
N3 C21 C16 . . . 120.2(2) ?
C20 C21 C16 . . . 118.6(2) ?
N2 C11 C12 . . . 117.6(3) ?
N2 C11 C7 . . . 123.2(3) ?
C12 C11 C7 . . . 119.2(3) ?
C4 C5 C6 . . . 120.7(3) ?
C4 C5 H1c5 . . . 119.66 ?
C6 C5 H1c5 . . . 119.66 ?
C36 C37 C38 . . . 119.9(3) ?
C36 C37 H1c37 . . . 120.04 ?
C38 C37 H1c37 . . . 120.04 ?
N4 C36 C37 . . . 119.6(3) ?
N4 C36 C41 . . . 121.6(3) ?
C37 C36 C41 . . . 118.8(3) ?
N2 C10 C9 . . . 122.2(3) ?
N2 C10 C14 . . . 118.6(3) ?
C9 C10 C14 . . . 119.2(3) ?
N1 C1 C13 . . . 117.5(2) ?
N1 C1 C2 . . . 121.3(3) ?
C13 C1 C2 . . . 121.2(3) ?
C36 C41 C40 . . . 121.0(3) ?
C36 C41 H1c41 . . . 119.49 ?
C40 C41 H1c41 . . . 119.49 ?
C24 C23 C22 . . . 120.5(3) ?
C24 C23 H1c23 . . . 119.74 ?
C22 C23 H1c23 . . . 119.74 ?
C26 C27 C22 . . . 120.9(3) ?
C26 C27 H1c27 . . . 119.56 ?
C22 C27 H1c27 . . . 119.56 ?
C29 C30 C31 . . . 123.3(2) ?
C29 C30 C35 . . . 118.0(3) ?
C31 C30 C35 . . . 118.7(2) ?
C10 C9 C8 . . . 120.0(3) ?
C10 C9 H1c9 . . . 120 ?
C8 C9 H1c9 . . . 120 ?
C37 C38 C39 . . . 120.7(3) ?
C37 C38 C42 . . . 119.1(3) ?
C39 C38 C42 . . . 120.1(3) ?
C20 C19 C18 . . . 120.9(3) ?
C20 C19 H1c19 . . . 119.53 ?
C18 C19 H1c19 . . . 119.54 ?
C28 C24 C23 . . . 118.1(3) ?
C28 C24 C25 . . . 120.5(3) ?
C23 C24 C25 . . . 121.2(3) ?
C21 C20 C19 . . . 120.8(3) ?
C21 C20 H1c20 . . . 119.6 ?
C19 C20 H1c20 . . . 119.6 ?
C31 C32 C33 . . . 120.8(3) ?
C31 C32 H1c32 . . . 119.59 ?
C33 C32 H1c32 . . . 119.59 ?
C11 C7 C6 . . . 120.2(3) ?
C11 C7 C8 . . . 117.2(3) ?
C6 C7 C8 . . . 122.6(3) ?
C21 C16 C15 . . . 123.4(2) ?
C21 C16 C17 . . . 119.0(3) ?
C15 C16 C17 . . . 117.7(3) ?
C27 C26 C25 . . . 120.7(3) ?
C27 C26 H1c26 . . . 119.63 ?
C25 C26 H1c26 . . . 119.64 ?
N3 C22 C23 . . . 118.2(3) ?
N3 C22 C27 . . . 123.6(3) ?
C23 C22 C27 . . . 118.1(3) ?
C24 C25 C26 . . . 118.6(3) ?
C24 C25 H1c25 . . . 120.71 ?
C26 C25 H1c25 . . . 120.71 ?
O2 C15 O1 . . . 119.8(2) ?
O2 C15 C16 . . . 121.5(3) ?
O1 C15 C16 . . . 118.7(2) ?
C5 C6 C7 . . . 120.9(3) ?
C5 C6 H1c6 . . . 119.55 ?
C7 C6 H1c6 . . . 119.55 ?
C16 C17 C18 . . . 121.8(3) ?
C16 C17 H1c17 . . . 119.12 ?
C18 C17 H1c17 . . . 119.12 ?
C30 C35 C34 . . . 121.7(3) ?
C30 C35 H1c35 . . . 119.16 ?
C34 C35 H1c35 . . . 119.16 ?
C4 C3 C2 . . . 120.2(3) ?
C4 C3 H1c3 . . . 119.92 ?
C2 C3 H1c3 . . . 119.92 ?
C32 C33 C34 . . . 120.9(3) ?
C32 C33 H1c33 . . . 119.57 ?
C34 C33 H1c33 . . . 119.57 ?
C35 C34 C33 . . . 118.9(3) ?
C35 C34 H1c34 . . . 120.55 ?
C33 C34 H1c34 . . . 120.55 ?
C9 C8 C7 . . . 119.5(3) ?
C9 C8 H1c8 . . . 120.25 ?
C7 C8 H1c8 . . . 120.25 ?
C10 C14 H1c14 . . . 109.47 ?
C10 C14 H2c14 . . . 109.47 ?
C10 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
C38 C39 C40 . . . 119.9(3) ?
C38 C39 H1c39 . . . 120.05 ?
C40 C39 H1c39 . . . 120.05 ?
C19 C18 C17 . . . 118.9(3) ?
C19 C18 H1c18 . . . 120.56 ?
C17 C18 H1c18 . . . 120.56 ?
C41 C40 C39 . . . 119.6(3) ?
C41 C40 H1c40 . . . 120.21 ?
C39 C40 H1c40 . . . 120.21 ?
C1 C13 H1c13 . . . 109.47 ?
C1 C13 H2c13 . . . 109.47 ?
C1 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
C1 C2 C3 . . . 120.0(3) ?
C1 C2 H1c2 . . . 120.01 ?
C3 C2 H1c2 . . . 120.01 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C14 H2c14 O1 . . . 0.96 2.40 3.094(4) 128.60 ?
C14 H3c14 O3 . . . 0.96 2.47 3.259(4) 138.96 ?
C40 H1c40 O3 . . 1_655 0.96 2.49 3.211(4) 132.12 ?
C13 H2c13 F2 . . 3_755 0.96 2.48 3.232(4) 135.21 ?
N4 H1n4 O4 . . . 0.88(4) 2.03(4) 2.723(3) 135(3) ?
N3 H1n3 O2 . . . 0.93(3) 1.93(4) 2.691(3) 137(3) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2219676'
loop_
_audit_author_name
_audit_author_address
'Lukas Smolko'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H32 Mn N4 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C40 H32 Mn N4 O4'
_chemical_formula_weight         687.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   9.6882(2)
_cell_length_b                   13.2014(2)
_cell_length_c                   25.3636(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3243.95(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    22091
_cell_measurement_theta_min      4.8
_cell_measurement_theta_max      74.25
_cell_measurement_temperature    95.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1428

_exptl_absorpt_coefficient_mu    3.715
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.032
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            36894
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         74.52
_diffrn_reflns_theta_full        74.52
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             6559
_reflns_number_gt                6230
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0656
_refine_ls_R_factor_all          0.0277
_refine_ls_wR_factor_ref         0.0686
_refine_ls_goodness_of_fit_ref   1.9660
_refine_ls_goodness_of_fit_gt    1.9340
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         6559
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_number_constraints    120
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0282
_refine_ls_shift/su_mean         0.0027
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  2843 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn -0.5299 2.8052 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58999(3) 0.332128(19) 0.624049(10) Uani 0.01720(7) 4 1 d . . .
O3 O 0.61870(12) 0.18255(9) 0.58620(5) Uani 0.0213(3) 4 1 d . . .
O4 O 0.75924(14) 0.22776(9) 0.64964(5) Uani 0.0234(4) 4 1 d . . .
N4 N 0.36604(14) 0.33693(11) 0.60439(5) Uani 0.0179(4) 4 1 d . . .
O1 O 0.66039(16) 0.42250(12) 0.56358(6) Uani 0.0354(5) 4 1 d . . .
O2 O 0.77654(16) 0.48982(12) 0.62949(6) Uani 0.0357(5) 4 1 d . . .
N2 N 0.98424(17) 0.11306(12) 0.66721(6) Uani 0.0227(4) 4 1 d . . .
N3 N 0.48735(16) 0.36185(10) 0.70070(6) Uani 0.0168(4) 4 1 d . . .
N1 N 1.00113(18) 0.60112(13) 0.60156(6) Uani 0.0259(5) 4 1 d . . .
C14 C 0.71998(17) 0.16313(13) 0.61545(6) Uani 0.0172(4) 4 1 d . . .
C3 C 0.93862(19) 0.60629(13) 0.55242(7) Uani 0.0207(5) 4 1 d . . .
C38 C 0.34648(18) 0.36759(12) 0.69737(7) Uani 0.0162(4) 4 1 d . . .
C30 C 0.2620(2) 0.38319(13) 0.74185(7) Uani 0.0209(5) 4 1 d . . .
C36 C 0.30884(19) 0.32526(14) 0.55708(7) Uani 0.0215(5) 4 1 d . . .
C31 C 0.11568(19) 0.39153(14) 0.73587(7) Uani 0.0234(5) 4 1 d . . .
C35 C 0.16422(19) 0.33123(15) 0.54953(7) Uani 0.0230(5) 4 1 d . . .
C33 C 0.13818(19) 0.36191(13) 0.64218(7) Uani 0.0201(5) 4 1 d . . .
C37 C 0.28306(18) 0.35555(11) 0.64655(7) Uani 0.0175(4) 4 1 d . . .
C32 C 0.05532(18) 0.38119(14) 0.68798(7) Uani 0.0223(5) 4 1 d . . .
C39 C 0.70256(19) 0.36584(13) 0.75001(7) Uani 0.0223(5) 4 1 d . . .
C22 C 1.2249(2) 0.09455(14) 0.64082(9) Uani 0.0293(6) 4 1 d . . .
C18 C 0.9183(2) -0.12448(13) 0.59534(7) Uani 0.0234(5) 4 1 d . . .
C9 C 1.2423(2) 0.58173(13) 0.57311(7) Uani 0.0232(5) 4 1 d . . .
C16 C 0.92099(20) 0.04368(12) 0.63442(6) Uani 0.0191(4) 4 1 d . . .
C26 C 1.1678(2) 0.12909(15) 0.73129(9) Uani 0.0300(6) 4 1 d . . .
C2 C 0.8143(2) 0.55365(13) 0.54214(7) Uani 0.0233(5) 4 1 d . . .
C1 C 0.7474(2) 0.48532(15) 0.58179(8) Uani 0.0273(6) 4 1 d . . .
C20 C 0.73122(20) -0.01097(13) 0.57831(7) Uani 0.0209(5) 4 1 d . . .
C19 C 0.7931(2) -0.10439(14) 0.57086(7) Uani 0.0250(5) 4 1 d . . .
C8 C 1.1448(2) 0.60640(13) 0.61113(7) Uani 0.0248(5) 4 1 d . . .
C29 C 0.3283(2) 0.38745(13) 0.79118(7) Uani 0.0237(5) 4 1 d . . .
C34 C 0.08055(19) 0.34839(13) 0.59159(7) Uani 0.0223(5) 4 1 d . . .
C21 C 1.12559(19) 0.11143(13) 0.67984(7) Uani 0.0217(5) 4 1 d . . .
C15 C 0.79348(19) 0.06402(13) 0.60982(6) Uani 0.0190(5) 4 1 d . . .
C28 C 0.4689(2) 0.37928(13) 0.79424(7) Uani 0.0216(5) 4 1 d . . .
C11 C 1.4270(2) 0.60632(15) 0.63585(9) Uani 0.0336(6) 4 1 d . . .
C27 C 0.54730(18) 0.36861(12) 0.74776(7) Uani 0.0180(5) 4 1 d . . .
C4 C 0.99482(19) 0.66756(14) 0.51241(7) Uani 0.0222(5) 4 1 d . . .
C7 C 0.7512(2) 0.56472(15) 0.49265(8) Uani 0.0275(6) 4 1 d . . .
C13 C 1.1899(2) 0.63173(16) 0.66196(8) Uani 0.0324(6) 4 1 d . . .
C6 C 0.8079(2) 0.62506(16) 0.45383(8) Uani 0.0291(6) 4 1 d . . .
C12 C 1.3303(3) 0.63094(17) 0.67376(9) Uani 0.0387(7) 4 1 d . . .
C17 C 0.98175(18) -0.05210(13) 0.62622(7) Uani 0.0207(5) 4 1 d . . .
C5 C 0.9304(2) 0.67625(14) 0.46396(7) Uani 0.0258(5) 4 1 d . . .
C25 C 1.3086(3) 0.13052(16) 0.74359(11) Uani 0.0419(7) 4 1 d . . .
C23 C 1.3644(2) 0.09417(15) 0.65334(11) Uani 0.0380(7) 4 1 d . . .
C10 C 1.3826(2) 0.58221(14) 0.58561(9) Uani 0.0300(6) 4 1 d . . .
C40 C 0.4002(2) 0.30362(18) 0.51100(7) Uani 0.0337(6) 4 1 d . . .
C24 C 1.4054(3) 0.11282(15) 0.70458(12) Uani 0.0458(8) 4 1 d . . .
H1c31 H 0.059349 0.40465 0.766247 Uiso 0.0281 4 1 d . . .
H1c35 H 0.12557 0.323195 0.514925 Uiso 0.0276 4 1 d . . .
H1c32 H -0.0431 0.386776 0.684688 Uiso 0.0267 4 1 d . . .
H1c39 H 0.732554 0.379432 0.785385 Uiso 0.0267 4 1 d . . .
H2c39 H 0.734492 0.300087 0.739404 Uiso 0.0267 4 1 d . . .
H3c39 H 0.739609 0.416234 0.726682 Uiso 0.0267 4 1 d . . .
H1c22 H 1.196404 0.083132 0.605059 Uiso 0.0352 4 1 d . . .
H1c18 H 0.961147 -0.189441 0.590739 Uiso 0.0281 4 1 d . . .
H1c9 H 1.213047 0.564294 0.538098 Uiso 0.0279 4 1 d . . .
H1c26 H 1.100456 0.140315 0.758437 Uiso 0.036 4 1 d . . .
H1c20 H 0.644249 0.002949 0.561679 Uiso 0.0251 4 1 d . . .
H1c19 H 0.750031 -0.154664 0.549024 Uiso 0.03 4 1 d . . .
H1c29 H 0.274814 0.396094 0.822723 Uiso 0.0284 4 1 d . . .
H1c34 H -0.017689 0.351306 0.58688 Uiso 0.0267 4 1 d . . .
H1c28 H 0.513977 0.380813 0.827935 Uiso 0.0259 4 1 d . . .
H1c11 H 1.523563 0.605965 0.644272 Uiso 0.0403 4 1 d . . .
H1c4 H 1.079033 0.703842 0.518845 Uiso 0.0267 4 1 d . . .
H1c7 H 0.666482 0.52945 0.485633 Uiso 0.0331 4 1 d . . .
H1c13 H 1.123987 0.649639 0.688641 Uiso 0.0389 4 1 d . . .
H1c6 H 0.763159 0.631591 0.420221 Uiso 0.0349 4 1 d . . .
H1c12 H 1.360253 0.647745 0.708753 Uiso 0.0464 4 1 d . . .
H1c17 H 1.06889 -0.067247 0.642424 Uiso 0.0249 4 1 d . . .
H1c5 H 0.970732 0.718018 0.437078 Uiso 0.031 4 1 d . . .
H1c25 H 1.337958 0.143769 0.779076 Uiso 0.0503 4 1 d . . .
H1c23 H 1.432037 0.081017 0.626527 Uiso 0.0456 4 1 d . . .
H1c10 H 1.449143 0.565553 0.55895 Uiso 0.036 4 1 d . . .
H1c40 H 0.348945 0.267517 0.484627 Uiso 0.0405 4 1 d . . .
H2c40 H 0.433343 0.366239 0.49649 Uiso 0.0405 4 1 d . . .
H3c40 H 0.477147 0.263212 0.522272 Uiso 0.0405 4 1 d . . .
H1c24 H 1.501847 0.11351 0.713193 Uiso 0.0549 4 1 d . . .
H1n2 H 0.941(3) 0.168(2) 0.6735(10) Uiso 0.039(7) 4 1 d . . .
H1n1 H 0.948(3) 0.569(2) 0.6264(14) Uiso 0.064(10) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . . 2.0593(16) ?
O3 C14 . . 1.257(2) ?
O4 C14 . . 1.275(2) ?
N4 C36 . . 1.331(2) ?
N4 C37 . . 1.360(2) ?
O1 C1 . . 1.269(3) ?
O2 C1 . . 1.244(3) ?
N2 C16 . . 1.381(2) ?
N2 C21 . . 1.407(2) ?
N2 H1n2 . . 0.85(3) ?
N3 C38 . . 1.369(2) ?
N3 C27 . . 1.330(2) ?
N1 C3 . . 1.387(2) ?
N1 C8 . . 1.414(3) ?
N1 H1n1 . . 0.92(3) ?
C14 C15 . . 1.497(2) ?
C3 C2 . . 1.415(3) ?
C3 C4 . . 1.407(3) ?
C38 C30 . . 1.409(3) ?
C38 C37 . . 1.437(2) ?
C30 C31 . . 1.430(3) ?
C30 C29 . . 1.407(3) ?
C36 C35 . . 1.416(3) ?
C36 C40 . . 1.494(3) ?
C31 C32 . . 1.355(3) ?
C31 H1c31 . . 0.96 ?
C35 C34 . . 1.359(3) ?
C35 H1c35 . . 0.96 ?
C33 C37 . . 1.410(3) ?
C33 C32 . . 1.435(3) ?
C33 C34 . . 1.411(3) ?
C32 H1c32 . . 0.96 ?
C39 C27 . . 1.506(3) ?
C39 H1c39 . . 0.96 ?
C39 H2c39 . . 0.96 ?
C39 H3c39 . . 0.96 ?
C22 C21 . . 1.398(3) ?
C22 C23 . . 1.388(3) ?
C22 H1c22 . . 0.96 ?
C18 C19 . . 1.388(3) ?
C18 C17 . . 1.380(3) ?
C18 H1c18 . . 0.96 ?
C9 C8 . . 1.388(3) ?
C9 C10 . . 1.396(3) ?
C9 H1c9 . . 0.96 ?
C16 C15 . . 1.410(3) ?
C16 C17 . . 1.410(2) ?
C26 C21 . . 1.387(3) ?
C26 C25 . . 1.399(3) ?
C26 H1c26 . . 0.96 ?
C2 C1 . . 1.499(3) ?
C2 C7 . . 1.404(3) ?
C20 C19 . . 1.384(3) ?
C20 C15 . . 1.408(2) ?
C20 H1c20 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C8 C13 . . 1.402(3) ?
C29 C28 . . 1.369(3) ?
C29 H1c29 . . 0.96 ?
C34 H1c34 . . 0.96 ?
C28 C27 . . 1.409(3) ?
C28 H1c28 . . 0.96 ?
C11 C12 . . 1.381(3) ?
C11 C10 . . 1.382(3) ?
C11 H1c11 . . 0.96 ?
C4 C5 . . 1.383(3) ?
C4 H1c4 . . 0.96 ?
C7 C6 . . 1.380(3) ?
C7 H1c7 . . 0.96 ?
C13 C12 . . 1.393(4) ?
C13 H1c13 . . 0.96 ?
C6 C5 . . 1.390(3) ?
C6 H1c6 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C5 H1c5 . . 0.96 ?
C25 C24 . . 1.383(4) ?
C25 H1c25 . . 0.96 ?
C23 C24 . . 1.381(4) ?
C23 H1c23 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C40 H1c40 . . 0.96 ?
C40 H2c40 . . 0.96 ?
C40 H3c40 . . 0.96 ?
C24 H1c24 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C36 N4 C37 . . . 118.92(15) ?
Mn1 O1 C1 . . . 109.11(14) ?
C16 N2 C21 . . . 124.00(16) ?
C16 N2 H1n2 . . . 117.4(18) ?
C21 N2 H1n2 . . . 116.5(18) ?
C38 N3 C27 . . . 119.13(15) ?
C3 N1 C8 . . . 125.53(16) ?
C3 N1 H1n1 . . . 113(2) ?
C8 N1 H1n1 . . . 117(2) ?
O3 C14 O4 . . . 119.88(16) ?
O3 C14 C15 . . . 119.58(15) ?
O4 C14 C15 . . . 120.55(15) ?
N1 C3 C2 . . . 120.86(16) ?
N1 C3 C4 . . . 120.48(17) ?
C2 C3 C4 . . . 118.62(16) ?
N3 C38 C30 . . . 122.50(16) ?
N3 C38 C37 . . . 118.40(15) ?
C30 C38 C37 . . . 119.10(16) ?
C38 C30 C31 . . . 120.13(16) ?
C38 C30 C29 . . . 116.93(17) ?
C31 C30 C29 . . . 122.92(17) ?
N4 C36 C35 . . . 121.84(16) ?
N4 C36 C40 . . . 118.74(17) ?
C35 C36 C40 . . . 119.41(16) ?
C30 C31 C32 . . . 121.01(17) ?
C30 C31 H1c31 . . . 119.49 ?
C32 C31 H1c31 . . . 119.49 ?
C36 C35 C34 . . . 119.54(17) ?
C36 C35 H1c35 . . . 120.23 ?
C34 C35 H1c35 . . . 120.23 ?
C37 C33 C32 . . . 120.25(16) ?
C37 C33 C34 . . . 117.24(16) ?
C32 C33 C34 . . . 122.51(17) ?
N4 C37 C38 . . . 118.19(16) ?
N4 C37 C33 . . . 122.50(16) ?
C38 C37 C33 . . . 119.30(16) ?
C31 C32 C33 . . . 120.14(17) ?
C31 C32 H1c32 . . . 119.93 ?
C33 C32 H1c32 . . . 119.93 ?
C27 C39 H1c39 . . . 109.47 ?
C27 C39 H2c39 . . . 109.47 ?
C27 C39 H3c39 . . . 109.47 ?
H1c39 C39 H2c39 . . . 109.47 ?
H1c39 C39 H3c39 . . . 109.47 ?
H2c39 C39 H3c39 . . . 109.47 ?
C21 C22 C23 . . . 120.6(2) ?
C21 C22 H1c22 . . . 119.71 ?
C23 C22 H1c22 . . . 119.71 ?
C19 C18 C17 . . . 120.73(17) ?
C19 C18 H1c18 . . . 119.64 ?
C17 C18 H1c18 . . . 119.64 ?
C8 C9 C10 . . . 120.23(18) ?
C8 C9 H1c9 . . . 119.88 ?
C10 C9 H1c9 . . . 119.88 ?
N2 C16 C15 . . . 121.95(16) ?
N2 C16 C17 . . . 119.89(16) ?
C15 C16 C17 . . . 118.12(15) ?
C21 C26 C25 . . . 120.0(2) ?
C21 C26 H1c26 . . . 120.02 ?
C25 C26 H1c26 . . . 120.02 ?
C3 C2 C1 . . . 122.72(17) ?
C3 C2 C7 . . . 118.98(17) ?
C1 C2 C7 . . . 118.30(17) ?
O1 C1 O2 . . . 122.42(19) ?
O1 C1 C2 . . . 115.87(18) ?
O2 C1 C2 . . . 121.71(18) ?
C19 C20 C15 . . . 121.21(17) ?
C19 C20 H1c20 . . . 119.4 ?
C15 C20 H1c20 . . . 119.4 ?
C18 C19 C20 . . . 119.19(17) ?
C18 C19 H1c19 . . . 120.4 ?
C20 C19 H1c19 . . . 120.4 ?
N1 C8 C9 . . . 122.58(17) ?
N1 C8 C13 . . . 118.44(18) ?
C9 C8 C13 . . . 118.86(19) ?
C30 C29 C28 . . . 120.08(17) ?
C30 C29 H1c29 . . . 119.96 ?
C28 C29 H1c29 . . . 119.96 ?
C35 C34 C33 . . . 119.94(17) ?
C35 C34 H1c34 . . . 120.03 ?
C33 C34 H1c34 . . . 120.03 ?
N2 C21 C22 . . . 120.74(17) ?
N2 C21 C26 . . . 119.91(18) ?
C22 C21 C26 . . . 119.33(18) ?
C14 C15 C16 . . . 122.77(15) ?
C14 C15 C20 . . . 117.71(16) ?
C16 C15 C20 . . . 119.52(16) ?
C29 C28 C27 . . . 119.79(17) ?
C29 C28 H1c28 . . . 120.1 ?
C27 C28 H1c28 . . . 120.1 ?
C12 C11 C10 . . . 119.0(2) ?
C12 C11 H1c11 . . . 120.5 ?
C10 C11 H1c11 . . . 120.49 ?
N3 C27 C39 . . . 117.94(16) ?
N3 C27 C28 . . . 121.45(17) ?
C39 C27 C28 . . . 120.60(16) ?
C3 C4 C5 . . . 120.92(17) ?
C3 C4 H1c4 . . . 119.54 ?
C5 C4 H1c4 . . . 119.54 ?
C2 C7 C6 . . . 121.63(19) ?
C2 C7 H1c7 . . . 119.18 ?
C6 C7 H1c7 . . . 119.18 ?
C8 C13 C12 . . . 120.0(2) ?
C8 C13 H1c13 . . . 119.99 ?
C12 C13 H1c13 . . . 119.99 ?
C7 C6 C5 . . . 119.24(18) ?
C7 C6 H1c6 . . . 120.38 ?
C5 C6 H1c6 . . . 120.38 ?
C11 C12 C13 . . . 121.0(2) ?
C11 C12 H1c12 . . . 119.52 ?
C13 C12 H1c12 . . . 119.52 ?
C18 C17 C16 . . . 121.22(17) ?
C18 C17 H1c17 . . . 119.39 ?
C16 C17 H1c17 . . . 119.39 ?
C4 C5 C6 . . . 120.62(18) ?
C4 C5 H1c5 . . . 119.69 ?
C6 C5 H1c5 . . . 119.69 ?
C26 C25 C24 . . . 119.9(2) ?
C26 C25 H1c25 . . . 120.03 ?
C24 C25 H1c25 . . . 120.03 ?
C22 C23 C24 . . . 119.6(2) ?
C22 C23 H1c23 . . . 120.19 ?
C24 C23 H1c23 . . . 120.19 ?
C9 C10 C11 . . . 120.9(2) ?
C9 C10 H1c10 . . . 119.55 ?
C11 C10 H1c10 . . . 119.55 ?
C36 C40 H1c40 . . . 109.47 ?
C36 C40 H2c40 . . . 109.47 ?
C36 C40 H3c40 . . . 109.47 ?
H1c40 C40 H2c40 . . . 109.47 ?
H1c40 C40 H3c40 . . . 109.47 ?
H2c40 C40 H3c40 . . . 109.47 ?
C25 C24 C23 . . . 120.6(2) ?
C25 C24 H1c24 . . . 119.71 ?
C23 C24 H1c24 . . . 119.71 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C39 H2c39 O4 . . . 0.96 2.48 3.179(2) 129.57 ?
C40 H3c40 O3 . . . 0.96 2.38 3.267(2) 154.10 ?
N2 H1n2 O4 . . . 0.85(3) 2.02(3) 2.691(2) 135(2) ?
N1 H1n1 O2 . . . 0.92(3) 1.96(3) 2.719(2) 138(3) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       Luminescent
