# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dr12
_database_code_depnum_ccdc_archive 'CCDC 1922229'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H60 F18 Mn2 N10 O16.75'
_chemical_formula_weight         1532.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   13.0130(7)
_cell_length_b                   17.0860(6)
_cell_length_c                   30.3310(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.891(4)
_cell_angle_gamma                90
_cell_volume                     6599.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    23672
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            18863
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8096
_reflns_number_gt                5393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Publcif
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+29.5184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8096
_refine_ls_number_parameters     582
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58101(5) 0.48244(3) 0.60605(2) 0.04203(16) Uani 1 1 d . . . . .
O3 O 0.6241(3) 0.37750(18) 0.64379(9) 0.0691(10) Uani 1 1 d . . . . .
C1 C 0.6391(7) 0.2829(4) 0.70033(19) 0.090(2) Uani 1 1 d . . . . .
F1 F 0.7329(4) 0.2530(2) 0.69756(12) 0.1142(14) Uani 1 1 d . . . . .
F2 F 0.5710(4) 0.2387(2) 0.67339(17) 0.1306(16) Uani 1 1 d . . . . .
F3 F 0.647(3) 0.2751(15) 0.7440(5) 0.138(9) Uani 0.55 1 d . . P A 1
F3A F 0.606(4) 0.269(2) 0.7372(9) 0.182(14) Uani 0.45 1 d . . P A 2
C2 C 0.6330(4) 0.3688(3) 0.68521(15) 0.0674(14) Uani 1 1 d . . . . .
C4 C 0.6428(5) 0.4259(3) 0.71823(16) 0.0826(18) Uani 1 1 d . . . . .
H4 H 0.649563 0.410625 0.748803 0.099 Uiso 1 1 calc R U . . .
C5 C 0.6430(4) 0.5048(3) 0.70780(15) 0.0707(15) Uani 1 1 d . . . . .
C7 C 0.6627(7) 0.5631(4) 0.7468(2) 0.107(3) Uani 1 1 d . . . . .
F4 F 0.6166(12) 0.6284(6) 0.7387(4) 0.088(3) Uani 0.59(2) 1 d . . P B 1
F5 F 0.6931(19) 0.5460(8) 0.7835(3) 0.156(11) Uani 0.59(2) 1 d . . P B 1
F6 F 0.7676(12) 0.6052(11) 0.7407(7) 0.196(8) Uani 0.59(2) 1 d . . P B 1
F4A F 0.593(3) 0.6123(18) 0.7430(9) 0.209(15) Uani 0.41(2) 1 d . . P B 2
F5A F 0.5986(15) 0.5281(7) 0.7823(4) 0.093(5) Uani 0.41(2) 1 d . . P B 2
F6A F 0.7494(11) 0.5605(15) 0.7693(6) 0.115(8) Uani 0.41(2) 1 d . . P B 2
O6 O 0.6309(2) 0.53591(18) 0.66974(10) 0.0622(8) Uani 1 1 d . . . . .
O32 O 0.3865(3) 0.34045(18) 0.57512(11) 0.0619(8) Uani 1 1 d . . . . .
O34 O 0.4230(2) 0.45553(16) 0.61022(9) 0.0511(7) Uani 1 1 d . . . . .
C33 C 0.3739(3) 0.3929(2) 0.60147(14) 0.0510(9) Uani 1 1 d . . . . .
C35 C 0.2887(4) 0.3763(3) 0.62903(17) 0.0712(15) Uani 1 1 d D . . . .
F7 F 0.2510(10) 0.4374(5) 0.6442(5) 0.123(5) Uani 0.71(3) 1 d D . P C 1
F8 F 0.3259(10) 0.3338(7) 0.6634(4) 0.122(4) Uani 0.71(3) 1 d D . P C 1
F9 F 0.2092(7) 0.3379(7) 0.6068(3) 0.103(3) Uani 0.71(3) 1 d D . P C 1
F9A F 0.231(2) 0.4372(15) 0.6321(14) 0.121(11) Uani 0.29(3) 1 d D . P C 2
F8A F 0.231(3) 0.3188(19) 0.6112(14) 0.24(3) Uani 0.29(3) 1 d D . P C 2
F7A F 0.339(3) 0.357(3) 0.6693(7) 0.21(2) Uani 0.29(3) 1 d D . P C 2
C8 C 0.6438(3) 0.3928(2) 0.47064(11) 0.0352(7) Uani 1 1 d . . . . .
N9 N 0.5668(2) 0.38201(16) 0.43461(9) 0.0347(6) Uani 1 1 d . . . . .
O13 O 0.47404(18) 0.41255(14) 0.42869(8) 0.0378(5) Uani 1 1 d . . . . .
C10 C 0.5939(3) 0.3186(2) 0.40451(12) 0.0424(8) Uani 1 1 d . . . . .
C14 C 0.5503(4) 0.3380(3) 0.35545(13) 0.0556(11) Uani 1 1 d . . . . .
H14A H 0.473433 0.336468 0.349603 0.083 Uiso 1 1 calc R U . . .
H14B H 0.575917 0.299674 0.336234 0.083 Uiso 1 1 calc R U . . .
H14C H 0.573466 0.390525 0.348807 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5442(3) 0.2446(2) 0.41837(15) 0.0545(10) Uani 1 1 d . . . . .
H15A H 0.576318 0.231718 0.449663 0.082 Uiso 1 1 calc R U . . .
H15B H 0.555445 0.201328 0.398685 0.082 Uiso 1 1 calc R U . . .
H15C H 0.468620 0.252926 0.415713 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7168(3) 0.3203(2) 0.41860(12) 0.0435(8) Uani 1 1 d . . . . .
C16 C 0.7679(4) 0.3775(3) 0.39170(14) 0.0558(10) Uani 1 1 d . . . . .
H16A H 0.732562 0.428326 0.390690 0.084 Uiso 1 1 calc R U . . .
H16B H 0.762174 0.357689 0.360966 0.084 Uiso 1 1 calc R U . . .
H16C H 0.842198 0.383641 0.406007 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7688(4) 0.2405(3) 0.42082(15) 0.0573(11) Uani 1 1 d . . . . .
H17A H 0.844714 0.246298 0.431682 0.086 Uiso 1 1 calc R U . . .
H17B H 0.754987 0.216905 0.390724 0.086 Uiso 1 1 calc R U . . .
H17C H 0.740259 0.206698 0.441505 0.086 Uiso 1 1 calc R U . . .
N12 N 0.7305(2) 0.35367(19) 0.46521(10) 0.0405(7) Uani 1 1 d . . . . .
O18 O 0.8167(2) 0.35233(18) 0.49385(9) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.6375(2) 0.43482(19) 0.51200(11) 0.0340(7) Uani 1 1 d . . . . .
N20 N 0.5689(2) 0.41853(16) 0.53590(9) 0.0347(6) Uani 1 1 d . . . . .
O21 O 0.50186(19) 0.36016(14) 0.51921(8) 0.0403(5) Uani 1 1 d . . . . .
H21 H 0.475209 0.349553 0.546188 0.12(2) Uiso 1 1 d R . . . .
C22 C 0.7166(3) 0.4923(2) 0.53245(12) 0.0377(7) Uani 1 1 d . . . . .
N23 N 0.7818(3) 0.5303(2) 0.50969(12) 0.0524(8) Uani 1 1 d . . . . .
O27 O 0.7824(3) 0.5219(2) 0.46857(11) 0.0732(10) Uani 1 1 d . . . . .
C24A C 0.8337(8) 0.5982(6) 0.5395(3) 0.070(2) Uani 0.625(7) 1 d . . P D 1
C28A C 0.938(2) 0.6162(15) 0.5269(11) 0.154(11) Uani 0.625(7) 1 d . . P D 1
H28A H 0.925910 0.634976 0.495712 0.231 Uiso 0.625(7) 1 calc R U P D 1
H28B H 0.974929 0.656618 0.547074 0.231 Uiso 0.625(7) 1 calc R U P D 1
H28C H 0.981024 0.568604 0.529749 0.231 Uiso 0.625(7) 1 calc R U P D 1
C29A C 0.7630(8) 0.6712(5) 0.5276(3) 0.084(3) Uani 0.625(7) 1 d . . P D 1
H29A H 0.797061 0.716588 0.544220 0.126 Uiso 0.625(7) 1 calc R U P D 1
H29B H 0.695078 0.661861 0.535779 0.126 Uiso 0.625(7) 1 calc R U P D 1
H29C H 0.752165 0.681413 0.495130 0.126 Uiso 0.625(7) 1 calc R U P D 1
C25A C 0.8304(14) 0.5687(10) 0.5851(7) 0.080(6) Uani 0.625(7) 1 d D . P D 1
C30A C 0.8123(13) 0.6270(8) 0.6208(4) 0.132(6) Uani 0.625(7) 1 d D . P D 1
H30A H 0.744589 0.653184 0.610492 0.198 Uiso 0.625(7) 1 calc R U P D 1
H30B H 0.868660 0.666030 0.625739 0.198 Uiso 0.625(7) 1 calc R U P D 1
H30C H 0.811942 0.599179 0.648986 0.198 Uiso 0.625(7) 1 calc R U P D 1
C31A C 0.9201(11) 0.5115(9) 0.6067(6) 0.158(8) Uani 0.625(7) 1 d . . P D 1
H31A H 0.978342 0.541349 0.624626 0.236 Uiso 0.625(7) 1 calc R U P D 1
H31B H 0.944924 0.483014 0.582849 0.236 Uiso 0.625(7) 1 calc R U P D 1
H31C H 0.893375 0.474227 0.626156 0.236 Uiso 0.625(7) 1 calc R U P D 1
N26A N 0.7192(5) 0.5124(6) 0.5740(3) 0.0361(13) Uani 0.625(7) 1 d . . P D 1
C24B C 0.8718(9) 0.5621(8) 0.5455(5) 0.049(3) Uani 0.375(7) 1 d . . P D 2
C29B C 0.9581(9) 0.5020(8) 0.5598(6) 0.073(5) Uani 0.375(7) 1 d . . P D 2
H29D H 1.012715 0.523935 0.583723 0.110 Uiso 0.375(7) 1 calc R U P D 2
H29E H 0.988701 0.488136 0.533898 0.110 Uiso 0.375(7) 1 calc R U P D 2
H29F H 0.928603 0.454979 0.570993 0.110 Uiso 0.375(7) 1 calc R U P D 2
C28B C 0.914(3) 0.6331(16) 0.5276(11) 0.077(8) Uani 0.375(7) 1 d . . P D 2
H28D H 0.971762 0.654235 0.550252 0.115 Uiso 0.375(7) 1 calc R U P D 2
H28E H 0.939240 0.619644 0.500284 0.115 Uiso 0.375(7) 1 calc R U P D 2
H28F H 0.857993 0.672405 0.520250 0.115 Uiso 0.375(7) 1 calc R U P D 2
C25B C 0.8031(16) 0.5750(14) 0.5823(10) 0.051(6) Uani 0.375(7) 1 d D . P D 2
C30B C 0.7487(8) 0.6552(6) 0.5768(5) 0.063(4) Uani 0.375(7) 1 d D . P D 2
H30D H 0.700603 0.657784 0.547362 0.094 Uiso 0.375(7) 1 calc R U P D 2
H30E H 0.801768 0.696507 0.578759 0.094 Uiso 0.375(7) 1 calc R U P D 2
H30F H 0.709171 0.662562 0.600690 0.094 Uiso 0.375(7) 1 calc R U P D 2
C31B C 0.8669(11) 0.5737(13) 0.6306(5) 0.087(6) Uani 0.375(7) 1 d . . P D 2
H31D H 0.825304 0.596467 0.650894 0.130 Uiso 0.375(7) 1 calc R U P D 2
H31E H 0.931418 0.604147 0.632338 0.130 Uiso 0.375(7) 1 calc R U P D 2
H31F H 0.885031 0.519475 0.639621 0.130 Uiso 0.375(7) 1 calc R U P D 2
N26B N 0.7544(8) 0.5153(11) 0.5742(6) 0.0361(13) Uani 0.375(7) 1 d . . P D 2
O1X O 0.7288(8) 0.4860(7) 0.6066(4) 0.086(4) Uani 0.375(7) 1 d . . P D 2
C1L C 0.5555(8) 0.8539(6) 0.7227(4) 0.141(3) Uani 1 1 d . . . . .
H1L H 0.593171 0.826131 0.703986 0.170 Uiso 1 1 calc R U . . .
C2L C 0.5545(7) 0.9351(7) 0.7234(3) 0.142(3) Uani 1 1 d . . . . .
H2L H 0.592664 0.963097 0.704946 0.170 Uiso 1 1 calc R U . . .
C3L C 0.500000 0.9758(7) 0.750000 0.110(4) Uani 1 2 d S T P . .
C6L C 0.500000 0.8148(8) 0.750000 0.126(4) Uani 1 2 d S T P . .
H6L H 0.500002 0.759183 0.749999 0.151 Uiso 1 2 calc R U P . .
C7L C 0.500000 1.0629(10) 0.750000 0.183(7) Uani 1 2 d S T P . .
H7L1 H 0.542723 1.082060 0.729155 0.274 Uiso 0.5 1 calc R U P . .
H7L2 H 0.427848 1.082060 0.740399 0.274 Uiso 0.5 1 calc R U P . .
H7L3 H 0.529430 1.082061 0.780446 0.274 Uiso 0.5 1 calc R U 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 O1X 1.921(10) . ?
Mn1 O6 2.114(3) . ?
Mn1 O13 2.129(2) 5_666 ?
Mn1 O34 2.136(3) . ?
Mn1 O3 2.139(3) . ?
Mn1 N26A 2.272(7) . ?
Mn1 N20 2.368(3) . ?
O3 C2 1.247(5) . ?
C1 F2 1.313(8) . ?
C1 F3 1.314(15) . ?
C1 F1 1.341(7) . ?
C1 F3A 1.30(3) . ?
C1 C2 1.535(7) . ?
C2 C4 1.386(6) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 O6 1.251(6) . ?
C5 C7 1.529(7) . ?
C7 F5 1.139(10) . ?
C7 F6A 1.193(13) . ?
C7 F4 1.266(13) . ?
C7 F4A 1.23(2) . ?
C7 F6 1.59(2) . ?
C7 F5A 1.605(15) . ?
O32 C33 1.234(5) . ?
O34 C33 1.246(5) . ?
C33 C35 1.546(6) . ?
C35 F8A 1.285(19) . ?
C35 F8 1.282(10) . ?
C35 F7 1.279(9) . ?
C35 F9 1.292(8) . ?
C35 F7A 1.304(19) . ?
C35 F9A 1.296(17) . ?
C8 N9 1.334(4) . ?
C8 N12 1.350(4) . ?
C8 C19 1.463(5) . ?
N9 O13 1.294(3) . ?
N9 C10 1.504(4) . ?
C10 C14 1.516(5) . ?
C10 C15 1.520(6) . ?
C10 C11 1.568(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 N12 1.501(5) . ?
C11 C16 1.513(5) . ?
C11 C17 1.517(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N12 O18 1.269(4) . ?
C19 N20 1.291(4) . ?
C19 C22 1.465(5) . ?
N20 O21 1.352(3) . ?
O21 H21 0.9694 . ?
C22 N26A 1.300(10) . ?
C22 N26B 1.320(18) . ?
C22 N23 1.363(5) . ?
N23 O27 1.257(4) . ?
N23 C24B 1.524(13) . ?
N23 C24A 1.539(9) . ?
C24A C25A 1.48(2) . ?
C24A C28A 1.52(3) . ?
C24A C29A 1.547(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C25A C30A 1.524(16) . ?
C25A C31A 1.56(2) . ?
C25A N26A 1.71(2) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C24B C28B 1.48(3) . ?
C24B C29B 1.518(18) . ?
C24B C25B 1.58(2) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C25B N26B 1.20(3) . ?
C25B C31B 1.53(3) . ?
C25B C30B 1.535(18) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
N26B O1X 1.21(2) . ?
C1L C6L 1.378(11) . ?
C1L C2L 1.387(13) . ?
C1L H1L 0.9500 . ?
C2L C3L 1.369(11) . ?
C2L H2L 0.9500 . ?
C3L C7L 1.490(18) . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9800 . ?
C7L H7L2 0.9800 . ?
C7L H7L3 0.9800 . ?
C7L H7L1 0.9800 2_656 ?
C7L H7L2 0.9800 2_656 ?
C7L H7L3 0.9801 2_656 ?

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
O1X Mn1 O6 81.9(3) . . ?
O6 Mn1 O13 95.55(11) . 5_666 ?
O1X Mn1 O34 168.7(4) . . ?
O6 Mn1 O34 99.05(12) . . ?
O13 Mn1 O34 88.90(10) 5_666 . ?
O1X Mn1 O3 82.5(4) . . ?
O6 Mn1 O3 82.88(12) . . ?
O13 Mn1 O3 174.74(12) 5_666 . ?
O34 Mn1 O3 86.39(13) . . ?
O6 Mn1 N26A 99.9(2) . . ?
O13 Mn1 N26A 79.3(3) 5_666 . ?
O34 Mn1 N26A 158.5(2) . . ?
O3 Mn1 N26A 105.9(3) . . ?
O1X Mn1 N20 84.5(3) . . ?
O6 Mn1 N20 166.25(11) . . ?
O13 Mn1 N20 89.45(9) 5_666 . ?
O34 Mn1 N20 93.84(10) . . ?
O3 Mn1 N20 93.21(10) . . ?
N26A Mn1 N20 68.4(2) . . ?
C2 O3 Mn1 126.8(3) . . ?
F2 C1 F3 118.1(15) . . ?
F2 C1 F1 104.4(5) . . ?
F3 C1 F1 98.2(14) . . ?
F2 C1 F3A 98(2) . . ?
F1 C1 F3A 116.8(18) . . ?
F2 C1 C2 112.1(5) . . ?
F3 C1 C2 112.7(12) . . ?
F1 C1 C2 109.7(6) . . ?
F3A C1 C2 114.9(16) . . ?
O3 C2 C4 128.3(5) . . ?
O3 C2 C1 113.8(4) . . ?
C4 C2 C1 117.8(4) . . ?
C5 C4 C2 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C2 C4 H4 119.2 . . ?
O6 C5 C4 128.3(4) . . ?
O6 C5 C7 114.0(5) . . ?
C4 C5 C7 117.8(5) . . ?
F5 C7 F4 118.2(9) . . ?
F6A C7 F4A 132.5(18) . . ?
F5 C7 C5 123.9(8) . . ?
F6A C7 C5 114.0(8) . . ?
F4 C7 C5 115.2(6) . . ?
F4A C7 C5 111.8(12) . . ?
F5 C7 F6 95.5(12) . . ?
F4 C7 F6 87.8(11) . . ?
C5 C7 F6 102.4(7) . . ?
F6A C7 F5A 99.4(13) . . ?
F4A C7 F5A 81(2) . . ?
C5 C7 F5A 104.4(7) . . ?
C5 O6 Mn1 128.0(3) . . ?
C33 O34 Mn1 129.0(3) . . ?
O32 C33 O34 129.2(4) . . ?
O32 C33 C35 115.0(4) . . ?
O34 C33 C35 115.8(4) . . ?
F8 C35 F7 106.2(7) . . ?
F8 C35 F9 105.3(7) . . ?
F7 C35 F9 106.0(7) . . ?
F8A C35 F7A 109.7(14) . . ?
F8A C35 F9A 110.4(14) . . ?
F7A C35 F9A 108.8(13) . . ?
F8A C35 C33 109.5(14) . . ?
F8 C35 C33 110.6(7) . . ?
F7 C35 C33 114.6(6) . . ?
F9 C35 C33 113.5(6) . . ?
F7A C35 C33 105.9(16) . . ?
F9A C35 C33 112.4(13) . . ?
N9 C8 N12 109.7(3) . . ?
N9 C8 C19 127.2(3) . . ?
N12 C8 C19 122.9(3) . . ?
O13 N9 C8 125.4(3) . . ?
O13 N9 C10 122.3(3) . . ?
C8 N9 C10 111.5(3) . . ?
N9 O13 Mn1 128.2(2) . 5_666 ?
N9 C10 C14 110.6(3) . . ?
N9 C10 C15 105.4(3) . . ?
C14 C10 C15 111.0(4) . . ?
N9 C10 C11 100.1(3) . . ?
C14 C10 C11 114.7(3) . . ?
C15 C10 C11 114.1(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N12 C11 C16 106.4(3) . . ?
N12 C11 C17 109.5(3) . . ?
C16 C11 C17 111.3(3) . . ?
N12 C11 C10 100.4(3) . . ?
C16 C11 C10 113.7(3) . . ?
C17 C11 C10 114.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O18 N12 C8 124.6(3) . . ?
O18 N12 C11 123.7(3) . . ?
C8 N12 C11 111.3(3) . . ?
N20 C19 C8 122.9(3) . . ?
N20 C19 C22 114.5(3) . . ?
C8 C19 C22 122.2(3) . . ?
C19 N20 O21 114.6(3) . . ?
C19 N20 Mn1 118.6(2) . . ?
O21 N20 Mn1 126.51(19) . . ?
N20 O21 H21 97.9 . . ?
N26A C22 N23 118.0(4) . . ?
N26B C22 N23 101.3(7) . . ?
N26A C22 C19 117.6(4) . . ?
N26B C22 C19 134.2(7) . . ?
N23 C22 C19 124.2(3) . . ?
O27 N23 C22 125.5(3) . . ?
O27 N23 C24B 125.9(6) . . ?
C22 N23 C24B 106.0(6) . . ?
O27 N23 C24A 125.2(5) . . ?
C22 N23 C24A 107.8(5) . . ?
C25A C24A C28A 120.2(17) . . ?
C25A C24A N23 101.4(9) . . ?
C28A C24A N23 108.2(13) . . ?
C25A C24A C29A 111.2(11) . . ?
C28A C24A C29A 107.4(14) . . ?
N23 C24A C29A 107.6(6) . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C24A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C24A C25A C30A 118.7(14) . . ?
C24A C25A C31A 116.3(14) . . ?
C30A C25A C31A 108.8(16) . . ?
C24A C25A N26A 101.2(12) . . ?
C30A C25A N26A 104.9(12) . . ?
C31A C25A N26A 105.0(12) . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25A C31A H31A 109.5 . . ?
C25A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C25A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C22 N26A C25A 101.0(8) . . ?
C22 N26A Mn1 119.4(4) . . ?
C25A N26A Mn1 139.0(8) . . ?
C28B C24B N23 108.5(18) . . ?
C28B C24B C29B 110.6(17) . . ?
N23 C24B C29B 112.2(10) . . ?
C28B C24B C25B 116.7(16) . . ?
N23 C24B C25B 95.2(12) . . ?
C29B C24B C25B 112.7(15) . . ?
C24B C29B H29D 109.5 . . ?
C24B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C24B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N26B C25B C31B 110(2) . . ?
N26B C25B C30B 121.7(17) . . ?
C31B C25B C30B 105.4(18) . . ?
N26B C25B C24B 94.9(17) . . ?
C31B C25B C24B 113.5(15) . . ?
C30B C25B C24B 111.2(17) . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25B C31B H31D 109.5 . . ?
C25B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C25B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O1X N26B C25B 114.0(19) . . ?
O1X N26B C22 123.0(13) . . ?
C25B N26B C22 121.9(19) . . ?
N26B O1X Mn1 116.7(9) . . ?
C6L C1L C2L 117.9(12) . . ?
C6L C1L H1L 121.0 . . ?
C2L C1L H1L 121.0 . . ?
C3L C2L C1L 121.6(11) . . ?
C3L C2L H2L 119.2 . . ?
C1L C2L H2L 119.2 . . ?
C2L C3L C2L 119.0(13) 2_656 . ?
C2L C3L C7L 120.5(7) 2_656 . ?
C2L C3L C7L 120.5(7) . . ?
C1L C6L C1L 122.0(14) . 2_656 ?
C1L C6L H6L 119.0 . . ?
C1L C6L H6L 119.0 2_656 . ?
C3L C7L H7L1 109.5 . . ?
C3L C7L H7L2 109.5 . . ?
H7L1 C7L H7L2 109.5 . . ?
C3L C7L H7L3 109.5 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?
C3L C7L H7L1 109.471(9) . 2_656 ?
H7L1 C7L H7L1 141.1 . 2_656 ?
H7L2 C7L H7L1 56.3 . 2_656 ?
H7L3 C7L H7L1 56.3 . 2_656 ?
C3L C7L H7L2 109.471(5) . 2_656 ?
H7L1 C7L H7L2 56.3 . 2_656 ?
H7L2 C7L H7L2 141.1 . 2_656 ?
H7L3 C7L H7L2 56.2 . 2_656 ?
H7L1 C7L H7L2 109.5 2_656 2_656 ?
C3L C7L H7L3 109.469(6) . 2_656 ?
H7L1 C7L H7L3 56.3 . 2_656 ?
H7L2 C7L H7L3 56.3 . 2_656 ?
H7L3 C7L H7L3 141.1 . 2_656 ?
H7L1 C7L H7L3 109.5 2_656 2_656 ?
H7L2 C7L H7L3 109.5 2_656 2_656 ?

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 O3 C2 C4 -17.1(9) . . . . ?
Mn1 O3 C2 C1 166.2(4) . . . . ?
F2 C1 C2 O3 -42.9(8) . . . . ?
F3 C1 C2 O3 -179.0(17) . . . . ?
F1 C1 C2 O3 72.7(7) . . . . ?
F3A C1 C2 O3 -153(2) . . . . ?
F2 C1 C2 C4 140.1(6) . . . . ?
F3 C1 C2 C4 4.0(18) . . . . ?
F1 C1 C2 C4 -104.3(6) . . . . ?
F3A C1 C2 C4 30(2) . . . . ?
O3 C2 C4 C5 0.5(10) . . . . ?
C1 C2 C4 C5 177.0(6) . . . . ?
C2 C4 C5 O6 3.1(10) . . . . ?
C2 C4 C5 C7 -175.4(6) . . . . ?
O6 C5 C7 F5 -165.9(18) . . . . ?
C4 C5 C7 F5 13(2) . . . . ?
O6 C5 C7 F6A -111.3(18) . . . . ?
C4 C5 C7 F6A 67(2) . . . . ?
O6 C5 C7 F4 33.1(12) . . . . ?
C4 C5 C7 F4 -148.2(10) . . . . ?
O6 C5 C7 F4A 56(2) . . . . ?
C4 C5 C7 F4A -126(2) . . . . ?
O6 C5 C7 F6 -60.4(10) . . . . ?
C4 C5 C7 F6 118.3(10) . . . . ?
O6 C5 C7 F5A 141.3(8) . . . . ?
C4 C5 C7 F5A -40.0(9) . . . . ?
C4 C5 O6 Mn1 10.9(8) . . . . ?
C7 C5 O6 Mn1 -170.5(4) . . . . ?
Mn1 O34 C33 O32 -27.1(7) . . . . ?
Mn1 O34 C33 C35 149.7(3) . . . . ?
O32 C33 C35 F8A -15(3) . . . . ?
O34 C33 C35 F8A 168(2) . . . . ?
O32 C33 C35 F8 82.4(9) . . . . ?
O34 C33 C35 F8 -94.8(8) . . . . ?
O32 C33 C35 F7 -157.6(9) . . . . ?
O34 C33 C35 F7 25.2(11) . . . . ?
O32 C33 C35 F9 -35.6(9) . . . . ?
O34 C33 C35 F9 147.2(8) . . . . ?
O32 C33 C35 F7A 103(3) . . . . ?
O34 C33 C35 F7A -74(3) . . . . ?
O32 C33 C35 F9A -138(2) . . . . ?
O34 C33 C35 F9A 45(2) . . . . ?
N12 C8 N9 O13 -178.7(3) . . . . ?
C19 C8 N9 O13 5.6(5) . . . . ?
N12 C8 N9 C10 11.1(4) . . . . ?
C19 C8 N9 C10 -164.5(3) . . . . ?
C8 N9 O13 Mn1 94.5(4) . . . 5_666 ?
C10 N9 O13 Mn1 -96.3(3) . . . 5_666 ?
O13 N9 C10 C14 44.7(4) . . . . ?
C8 N9 C10 C14 -144.7(3) . . . . ?
O13 N9 C10 C15 -75.3(4) . . . . ?
C8 N9 C10 C15 95.2(3) . . . . ?
O13 N9 C10 C11 166.1(3) . . . . ?
C8 N9 C10 C11 -23.4(4) . . . . ?
N9 C10 C11 N12 24.7(3) . . . . ?
C14 C10 C11 N12 143.0(3) . . . . ?
C15 C10 C11 N12 -87.3(4) . . . . ?
N9 C10 C11 C16 -88.5(3) . . . . ?
C14 C10 C11 C16 29.9(5) . . . . ?
C15 C10 C11 C16 159.6(3) . . . . ?
N9 C10 C11 C17 142.0(3) . . . . ?
C14 C10 C11 C17 -99.7(4) . . . . ?
C15 C10 C11 C17 30.0(4) . . . . ?
N9 C8 N12 O18 -179.7(3) . . . . ?
C19 C8 N12 O18 -3.9(5) . . . . ?
N9 C8 N12 C11 7.5(4) . . . . ?
C19 C8 N12 C11 -176.6(3) . . . . ?
C16 C11 N12 O18 -75.5(4) . . . . ?
C17 C11 N12 O18 44.9(5) . . . . ?
C10 C11 N12 O18 165.9(3) . . . . ?
C16 C11 N12 C8 97.4(4) . . . . ?
C17 C11 N12 C8 -142.2(3) . . . . ?
C10 C11 N12 C8 -21.3(4) . . . . ?
N9 C8 C19 N20 54.6(5) . . . . ?
N12 C8 C19 N20 -120.6(4) . . . . ?
N9 C8 C19 C22 -133.1(4) . . . . ?
N12 C8 C19 C22 51.8(5) . . . . ?
C8 C19 N20 O21 -1.1(5) . . . . ?
C22 C19 N20 O21 -174.0(3) . . . . ?
C8 C19 N20 Mn1 173.3(2) . . . . ?
C22 C19 N20 Mn1 0.4(4) . . . . ?
N20 C19 C22 N26A 9.3(6) . . . . ?
C8 C19 C22 N26A -163.7(5) . . . . ?
N20 C19 C22 N26B 23.7(11) . . . . ?
C8 C19 C22 N26B -149.3(11) . . . . ?
N20 C19 C22 N23 -165.4(3) . . . . ?
C8 C19 C22 N23 21.7(5) . . . . ?
N26A C22 N23 O27 -174.0(6) . . . . ?
N26B C22 N23 O27 174.0(9) . . . . ?
C19 C22 N23 O27 0.6(6) . . . . ?
N26B C22 N23 C24B 11.6(10) . . . . ?
C19 C22 N23 C24B -161.8(6) . . . . ?
N26A C22 N23 C24A -7.6(7) . . . . ?
C19 C22 N23 C24A 167.0(5) . . . . ?
O27 N23 C24A C25A -167.2(8) . . . . ?
C22 N23 C24A C25A 26.4(10) . . . . ?
O27 N23 C24A C28A -39.8(17) . . . . ?
C22 N23 C24A C28A 153.8(15) . . . . ?
O27 N23 C24A C29A 75.9(9) . . . . ?
C22 N23 C24A C29A -90.5(7) . . . . ?
C28A C24A C25A C30A 96(2) . . . . ?
N23 C24A C25A C30A -144.6(13) . . . . ?
C29A C24A C25A C30A -30.4(18) . . . . ?
C28A C24A C25A C31A -37(2) . . . . ?
N23 C24A C25A C31A 82.5(14) . . . . ?
C29A C24A C25A C31A -163.3(11) . . . . ?
C28A C24A C25A N26A -149.7(14) . . . . ?
N23 C24A C25A N26A -30.5(11) . . . . ?
C29A C24A C25A N26A 83.7(10) . . . . ?
N23 C22 N26A C25A -12.2(9) . . . . ?
C19 C22 N26A C25A 172.9(7) . . . . ?
N23 C22 N26A Mn1 160.1(4) . . . . ?
C19 C22 N26A Mn1 -14.9(8) . . . . ?
C24A C25A N26A C22 27.7(12) . . . . ?
C30A C25A N26A C22 151.7(12) . . . . ?
C31A C25A N26A C22 -93.7(13) . . . . ?
C24A C25A N26A Mn1 -142.0(10) . . . . ?
C30A C25A N26A Mn1 -18(2) . . . . ?
C31A C25A N26A Mn1 96.7(14) . . . . ?
O27 N23 C24B C28B 45.7(16) . . . . ?
C22 N23 C24B C28B -152.0(13) . . . . ?
O27 N23 C24B C29B -76.8(13) . . . . ?
C22 N23 C24B C29B 85.5(11) . . . . ?
O27 N23 C24B C25B 166.1(10) . . . . ?
C22 N23 C24B C25B -31.6(11) . . . . ?
C28B C24B C25B N26B 154(2) . . . . ?
N23 C24B C25B N26B 40.6(16) . . . . ?
C29B C24B C25B N26B -76.1(18) . . . . ?
C28B C24B C25B C31B -91(3) . . . . ?
N23 C24B C25B C31B 155.1(17) . . . . ?
C29B C24B C25B C31B 38(2) . . . . ?
C28B C24B C25B C30B 28(3) . . . . ?
N23 C24B C25B C30B -86.2(17) . . . . ?
C29B C24B C25B C30B 157.2(14) . . . . ?
C31B C25B N26B O1X 31(2) . . . . ?
C30B C25B N26B O1X -94(3) . . . . ?
C24B C25B N26B O1X 147.8(14) . . . . ?
C31B C25B N26B C22 -161.1(13) . . . . ?
C30B C25B N26B C22 75(3) . . . . ?
C24B C25B N26B C22 -43.8(19) . . . . ?
N23 C22 N26B O1X -168.7(14) . . . . ?
C19 C22 N26B O1X 4(2) . . . . ?
N23 C22 N26B C25B 24.0(17) . . . . ?
C19 C22 N26B C25B -163.7(11) . . . . ?
C25B N26B O1X Mn1 113.9(14) . . . . ?
C22 N26B O1X Mn1 -54.3(19) . . . . ?
C6L C1L C2L C3L -0.4(12) . . . . ?
C1L C2L C3L C2L 0.2(6) . . . 2_656 ?
C1L C2L C3L C7L -179.8(6) . . . . ?
C2L C1L C6L C1L 0.2(6) . . . 2_656 ?

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
_geom_hbond_publ_flag
O21 H21 O32 0.97 1.60 2.509(4) 155.2 . yes

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_dr2
_database_code_depnum_ccdc_archive 'CCDC 1922230'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 F18 N10 Ni2 O16'
_chemical_formula_sum            'C44 H52 F18 N10 Ni2 O16'
_chemical_formula_weight         1436.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   18.0444(15)
_cell_length_b                   13.4321(11)
_cell_length_c                   25.498(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.226(2)
_cell_angle_gamma                90
_cell_volume                     6081.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7731
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      2739

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.860
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Smart APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26554
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         27.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7207
_reflns_number_gt                5766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX II software'
_computing_cell_refinement       'APEX II software'
_computing_data_reduction        'APEX II software'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  publcif
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+17.2694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7207
_refine_ls_number_parameters     478
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26270(2) 0.23881(3) 0.11915(2) 0.02635(10) Uani 1 1 d . . . . .
F1 F 0.07124(14) 0.1068(2) 0.21033(11) 0.0879(9) Uani 1 1 d . . . . .
F2 F 0.08631(13) 0.2289(2) 0.26377(9) 0.0881(9) Uani 1 1 d . U . . .
F3 F 0.04042(13) 0.2490(2) 0.18107(11) 0.0826(8) Uani 1 1 d . . . . .
F4 F 0.37951(15) 0.38650(19) 0.27589(8) 0.0816(8) Uani 1 1 d . . . . .
F5 F 0.33654(12) 0.28622(18) 0.32799(7) 0.0632(6) Uani 1 1 d . . . . .
F6 F 0.42157(14) 0.2392(2) 0.28571(10) 0.0805(8) Uani 1 1 d . . . . .
F7 F 0.2269(2) 0.5511(4) 0.1785(2) 0.0982(15) Uani 0.75 1 d D U P A 1
F7A F 0.2220(6) 0.5862(8) 0.1465(5) 0.067(3) Uani 0.25 1 d D U P A 2
F8 F 0.1229(2) 0.5009(3) 0.18591(14) 0.1264(14) Uani 1 1 d . . . . .
F9 F 0.1235(2) 0.5884(2) 0.12007(17) 0.1251(13) Uani 1 1 d . . . . .
C1 C 0.09205(19) 0.2008(3) 0.21510(12) 0.0533(9) Uani 1 1 d . . . . .
C2 C 0.17059(16) 0.2159(2) 0.20111(11) 0.0380(6) Uani 1 1 d . . . . .
O3 O 0.17423(11) 0.19647(17) 0.15356(7) 0.0402(5) Uani 1 1 d . . . . .
C4 C 0.22737(17) 0.2476(2) 0.24213(11) 0.0407(7) Uani 1 1 d . . . . .
H4A H 0.215598 0.261002 0.276306 0.049 Uiso 1 1 calc R U . . .
C5 C 0.30089(16) 0.2600(2) 0.23384(11) 0.0373(6) Uani 1 1 d . . . . .
O6 O 0.32732(11) 0.24850(16) 0.19189(8) 0.0403(5) Uani 1 1 d . . . . .
C7 C 0.35988(19) 0.2932(3) 0.28162(11) 0.0465(8) Uani 1 1 d . . . . .
C8 C 0.34594(13) 0.41202(18) 0.02445(9) 0.0234(5) Uani 1 1 d . . . . .
N9 N 0.37050(11) 0.36689(15) 0.07072(8) 0.0232(4) Uani 1 1 d . . . . .
C10 C 0.43598(15) 0.4229(2) 0.10311(10) 0.0321(6) Uani 1 1 d . . . . .
C11 C 0.42352(17) 0.5286(2) 0.07703(11) 0.0386(6) Uani 1 1 d . . . . .
N12 N 0.37816(13) 0.50215(16) 0.02347(9) 0.0314(5) Uani 1 1 d . . . . .
O13 O 0.35185(9) 0.27820(12) 0.08327(6) 0.0233(3) Uani 1 1 d . . . . .
C14 C 0.3730(2) 0.5957(2) 0.10333(14) 0.0546(9) Uani 1 1 d . . . . .
H14A H 0.357915 0.653528 0.080482 0.082 Uiso 1 1 calc R U . . .
H14B H 0.400488 0.618228 0.137931 0.082 Uiso 1 1 calc R U . . .
H14C H 0.328102 0.558650 0.108518 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4956(2) 0.5823(3) 0.06904(13) 0.0535(9) Uani 1 1 d . . . . .
H15A H 0.523254 0.540650 0.047513 0.080 Uiso 1 1 calc R U . . .
H15B H 0.527256 0.595034 0.103790 0.080 Uiso 1 1 calc R U . . .
H15C H 0.482478 0.645724 0.050691 0.080 Uiso 1 1 calc R U . . .
C16 C 0.43143(18) 0.4195(3) 0.16186(10) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.381871 0.443295 0.167006 0.063 Uiso 1 1 calc R U . . .
H16B H 0.470701 0.462182 0.181772 0.063 Uiso 1 1 calc R U . . .
H16C H 0.438770 0.350910 0.174808 0.063 Uiso 1 1 calc R U . . .
C17 C 0.50628(15) 0.3695(3) 0.09170(12) 0.0416(7) Uani 1 1 d . . . . .
H17A H 0.505993 0.300321 0.103856 0.062 Uiso 1 1 calc R U . . .
H17B H 0.551359 0.403247 0.110621 0.062 Uiso 1 1 calc R U . . .
H17C H 0.506540 0.370744 0.053301 0.062 Uiso 1 1 calc R U . . .
O18 O 0.36765(12) 0.56141(15) -0.01614(8) 0.0419(5) Uani 1 1 d . . . . .
C19 C 0.29526(12) 0.37112(17) -0.02182(9) 0.0222(5) Uani 1 1 d . . . . .
N20 N 0.30796(10) 0.28896(15) -0.04545(8) 0.0219(4) Uani 1 1 d . . . . .
O21 O 0.37103(10) 0.24068(14) -0.02391(7) 0.0291(4) Uani 1 1 d . . . . .
H21 H 0.374(2) 0.194(3) -0.0450(15) 0.053(11) Uiso 1 1 d . . . . .
C22 C 0.23154(14) 0.42761(19) -0.05103(10) 0.0276(5) Uani 1 1 d . . . . .
N23 N 0.19818(15) 0.5059(2) -0.03035(11) 0.0460(6) Uani 1 1 d . . . . .
C24 C 0.1569(4) 0.5689(6) -0.0756(3) 0.0383(17) Uani 0.447(6) 1 d . . P B 1
C24A C 0.1200(4) 0.5211(5) -0.0684(3) 0.0543(19) Uani 0.553(6) 1 d . . P B 2
C25 C 0.14048(17) 0.4789(2) -0.11882(13) 0.0466(8) Uani 1 1 d . . . . .
N26 N 0.20237(12) 0.40581(18) -0.09985(9) 0.0333(5) Uani 1 1 d . . . . .
O27 O 0.21505(15) 0.5385(2) 0.01664(10) 0.0609(7) Uani 1 1 d . . . . .
C28 C 0.2089(4) 0.6481(5) -0.0931(3) 0.048(2) Uani 0.447(6) 1 d . . P B 1
H28A H 0.181933 0.683852 -0.124244 0.073 Uiso 0.447(6) 1 calc R U P B 1
H28B H 0.253538 0.615745 -0.102398 0.073 Uiso 0.447(6) 1 calc R U P B 1
H28C H 0.224471 0.695203 -0.063891 0.073 Uiso 0.447(6) 1 calc R U P B 1
C28A C 0.0585(3) 0.4639(6) -0.0466(3) 0.062(2) Uani 0.553(6) 1 d . . P B 2
H28D H 0.056786 0.486528 -0.010251 0.093 Uiso 0.553(6) 1 calc R U P B 2
H28E H 0.069697 0.392485 -0.046100 0.093 Uiso 0.553(6) 1 calc R U P B 2
H28F H 0.009583 0.476088 -0.069363 0.093 Uiso 0.553(6) 1 calc R U P B 2
C29 C 0.0931(9) 0.6213(17) -0.0524(9) 0.086(7) Uani 0.447(6) 1 d . . P B 1
H29A H 0.065815 0.571902 -0.034842 0.130 Uiso 0.447(6) 1 calc R U P B 1
H29B H 0.058213 0.653425 -0.081260 0.130 Uiso 0.447(6) 1 calc R U P B 1
H29C H 0.115015 0.671626 -0.026349 0.130 Uiso 0.447(6) 1 calc R U P B 1
C29A C 0.1016(10) 0.6286(10) -0.0687(7) 0.089(6) Uani 0.553(6) 1 d . . P B 2
H29D H 0.093103 0.648593 -0.033312 0.133 Uiso 0.553(6) 1 calc R U P B 2
H29E H 0.056074 0.641406 -0.095059 0.133 Uiso 0.553(6) 1 calc R U P B 2
H29F H 0.143650 0.667062 -0.078004 0.133 Uiso 0.553(6) 1 calc R U P B 2
C30 C 0.1403(7) 0.5103(7) -0.1742(3) 0.066(3) Uani 0.447(6) 1 d . . P B 1
H30A H 0.190922 0.532369 -0.177798 0.099 Uiso 0.447(6) 1 calc R U P B 1
H30B H 0.104659 0.565331 -0.183300 0.099 Uiso 0.447(6) 1 calc R U P B 1
H30C H 0.125202 0.454221 -0.198286 0.099 Uiso 0.447(6) 1 calc R U P B 1
C31 C 0.0675(4) 0.4264(7) -0.1117(5) 0.076(4) Uani 0.447(6) 1 d . . P B 1
H31A H 0.063541 0.362527 -0.130547 0.114 Uiso 0.447(6) 1 calc R U P B 1
H31B H 0.024286 0.468324 -0.126224 0.114 Uiso 0.447(6) 1 calc R U P B 1
H31C H 0.068021 0.414764 -0.073661 0.114 Uiso 0.447(6) 1 calc R U P B 1
C30A C 0.1791(5) 0.5509(7) -0.1537(4) 0.080(3) Uani 0.553(6) 1 d . . P B 2
H30D H 0.200139 0.512457 -0.180220 0.120 Uiso 0.553(6) 1 calc R U P B 2
H30E H 0.219572 0.587372 -0.130890 0.120 Uiso 0.553(6) 1 calc R U P B 2
H30F H 0.141803 0.598242 -0.171853 0.120 Uiso 0.553(6) 1 calc R U P B 2
C31A C 0.0746(4) 0.4274(6) -0.1574(3) 0.065(2) Uani 0.553(6) 1 d . . P B 2
H31D H 0.059070 0.367199 -0.140565 0.098 Uiso 0.553(6) 1 calc R U P B 2
H31E H 0.091639 0.409387 -0.190611 0.098 Uiso 0.553(6) 1 calc R U P B 2
H31F H 0.031907 0.473319 -0.165337 0.098 Uiso 0.553(6) 1 calc R U P B 2
O32 O 0.11510(11) 0.39881(18) 0.08615(10) 0.0531(6) Uani 1 1 d . . . . .
C33 C 0.17277(17) 0.4246(2) 0.11713(14) 0.0459(8) Uani 1 1 d . . . . .
O34 O 0.23594(10) 0.38462(16) 0.12711(8) 0.0384(5) Uani 1 1 d . . . . .
C35 C 0.1637(2) 0.5198(4) 0.1495(2) 0.0784(15) Uani 1 1 d 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
Ni1 O6 2.0122(19) . ?
Ni1 O3 2.0344(18) . ?
Ni1 O34 2.036(2) . ?
Ni1 O13 2.0562(16) . ?
Ni1 N20 2.1084(19) 7 ?
Ni1 N26 2.127(3) 7 ?
F1 C1 1.318(5) . ?
F2 C1 1.318(4) . ?
F3 C1 1.324(5) . ?
F4 C7 1.317(4) . ?
F5 C7 1.327(4) . ?
F6 C7 1.317(4) . ?
F7 C35 1.313(5) . ?
F7A C35 1.392(10) . ?
F8 C35 1.307(6) . ?
F9 C35 1.322(6) . ?
C1 C2 1.535(4) . ?
C2 O3 1.253(3) . ?
C2 C4 1.395(4) . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
C5 O6 1.256(4) . ?
C5 C7 1.535(4) . ?
C8 N9 1.330(3) . ?
C8 N12 1.345(3) . ?
C8 C19 1.465(3) . ?
N9 O13 1.294(3) . ?
N9 C10 1.516(3) . ?
C10 C16 1.515(4) . ?
C10 C17 1.530(4) . ?
C10 C11 1.567(4) . ?
C11 N12 1.505(3) . ?
C11 C14 1.520(5) . ?
C11 C15 1.533(4) . ?
N12 O18 1.274(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 N20 1.297(3) . ?
C19 C22 1.466(3) . ?
N20 O21 1.340(2) . ?
O21 H21 0.84(4) . ?
C22 N26 1.296(3) . ?
C22 N23 1.363(4) . ?
N23 O27 1.261(3) . ?
N23 C24 1.516(6) . ?
N23 C24A 1.578(6) . ?
C24 C29 1.554(18) . ?
C24 C28 1.536(11) . ?
C24 C25 1.627(8) . ?
C24A C29A 1.481(14) . ?
C24A C25 1.510(9) . ?
C24A C28A 1.534(11) . ?
C25 C30 1.473(9) . ?
C25 N26 1.501(4) . ?
C25 C31 1.533(9) . ?
C25 C30A 1.560(8) . ?
C25 C31A 1.563(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O32 C33 1.239(4) . ?
C33 O34 1.245(4) . ?
C33 C35 1.546(5) . ?

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
O6 Ni1 O3 89.50(8) . . ?
O6 Ni1 O34 87.40(9) . . ?
O3 Ni1 O34 90.45(9) . . ?
O6 Ni1 O13 91.28(7) . . ?
O3 Ni1 O13 178.51(8) . . ?
O34 Ni1 O13 90.85(7) . . ?
O6 Ni1 N20 173.12(8) . 7 ?
O3 Ni1 N20 86.46(7) . 7 ?
O34 Ni1 N20 98.19(8) . 7 ?
O13 Ni1 N20 92.63(7) . 7 ?
O6 Ni1 N26 97.20(9) . 7 ?
O3 Ni1 N26 97.59(9) . 7 ?
O34 Ni1 N26 170.75(8) . 7 ?
O13 Ni1 N26 81.06(8) . 7 ?
N20 Ni1 N26 77.84(8) 7 7 ?
F1 C1 F2 107.0(3) . . ?
F1 C1 F3 104.6(3) . . ?
F2 C1 F3 108.3(3) . . ?
F1 C1 C2 111.4(3) . . ?
F2 C1 C2 114.3(3) . . ?
F3 C1 C2 110.8(3) . . ?
O3 C2 C4 129.2(3) . . ?
O3 C2 C1 114.0(2) . . ?
C4 C2 C1 116.8(2) . . ?
C2 O3 Ni1 122.61(17) . . ?
C5 C4 C2 121.1(3) . . ?
C5 C4 H4A 119.5 . . ?
C2 C4 H4A 119.5 . . ?
O6 C5 C4 129.2(2) . . ?
O6 C5 C7 113.4(2) . . ?
C4 C5 C7 117.4(3) . . ?
C5 O6 Ni1 123.20(18) . . ?
F6 C7 F4 107.0(3) . . ?
F6 C7 F5 106.7(3) . . ?
F4 C7 F5 107.5(3) . . ?
F6 C7 C5 111.1(3) . . ?
F4 C7 C5 110.6(3) . . ?
F5 C7 C5 113.7(2) . . ?
N9 C8 N12 110.5(2) . . ?
N9 C8 C19 127.3(2) . . ?
N12 C8 C19 122.2(2) . . ?
O13 N9 C8 125.35(19) . . ?
O13 N9 C10 122.29(19) . . ?
C8 N9 C10 111.21(19) . . ?
C16 C10 N9 110.5(2) . . ?
C16 C10 C17 111.5(2) . . ?
N9 C10 C17 104.8(2) . . ?
C16 C10 C11 114.7(2) . . ?
N9 C10 C11 100.32(19) . . ?
C17 C10 C11 113.9(2) . . ?
N12 C11 C14 105.6(3) . . ?
N12 C11 C15 109.2(2) . . ?
C14 C11 C15 111.6(3) . . ?
N12 C11 C10 100.7(2) . . ?
C14 C11 C10 113.7(2) . . ?
C15 C11 C10 115.0(3) . . ?
O18 N12 C8 125.0(2) . . ?
O18 N12 C11 123.6(2) . . ?
C8 N12 C11 111.3(2) . . ?
N9 O13 Ni1 127.27(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N20 C19 C22 113.1(2) . . ?
N20 C19 C8 123.8(2) . . ?
C22 C19 C8 122.4(2) . . ?
C19 N20 O21 115.39(19) . . ?
C19 N20 Ni1 115.83(15) . 7 ?
O21 N20 Ni1 127.94(15) . 7 ?
N20 O21 H21 105(3) . . ?
N26 C22 N23 114.4(2) . . ?
N26 C22 C19 121.3(2) . . ?
N23 C22 C19 124.3(2) . . ?
O27 N23 C22 125.9(2) . . ?
O27 N23 C24 122.2(4) . . ?
C22 N23 C24 109.1(3) . . ?
O27 N23 C24A 125.3(4) . . ?
C22 N23 C24A 105.7(3) . . ?
C29 C24 N23 105.0(9) . . ?
C29 C24 C28 109.2(10) . . ?
N23 C24 C28 111.4(6) . . ?
C29 C24 C25 122.4(10) . . ?
N23 C24 C25 96.1(4) . . ?
C28 C24 C25 111.4(5) . . ?
C29A C24A C25 116.8(9) . . ?
C29A C24A C28A 108.4(9) . . ?
C25 C24A C28A 115.0(6) . . ?
C29A C24A N23 107.7(8) . . ?
C25 C24A N23 98.4(4) . . ?
C28A C24A N23 109.7(5) . . ?
C30 C25 N26 111.8(5) . . ?
N26 C25 C24A 104.6(3) . . ?
C30 C25 C31 113.0(7) . . ?
N26 C25 C31 105.5(4) . . ?
N26 C25 C30A 102.0(4) . . ?
C24A C25 C30A 117.0(6) . . ?
N26 C25 C31A 110.7(4) . . ?
C24A C25 C31A 115.4(5) . . ?
C30A C25 C31A 106.4(5) . . ?
C30 C25 C24 113.9(5) . . ?
N26 C25 C24 103.4(3) . . ?
C31 C25 C24 108.6(6) . . ?
C22 N26 C25 108.3(2) . . ?
C22 N26 Ni1 110.01(17) . 7 ?
C25 N26 Ni1 139.19(19) . 7 ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24A C28A H28D 109.5 . . ?
C24A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C24A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24A C29A H29D 109.5 . . ?
C24A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C24A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C30A H30D 109.5 . . ?
C25 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C25 C31A H31D 109.5 . . ?
C25 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C25 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O32 C33 O34 130.1(3) . . ?
O32 C33 C35 114.5(3) . . ?
O34 C33 C35 115.3(3) . . ?
C33 O34 Ni1 128.28(19) . . ?
F8 C35 F7 101.8(5) . . ?
F8 C35 F9 102.6(4) . . ?
F7 C35 F9 115.4(5) . . ?
F8 C35 F7A 133.6(6) . . ?
F9 C35 F7A 82.2(7) . . ?
F8 C35 C33 110.2(4) . . ?
F7 C35 C33 113.7(3) . . ?
F9 C35 C33 111.9(4) . . ?
F7A C35 C33 110.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 O3 63.9(4) . . . . ?
F2 C1 C2 O3 -174.7(3) . . . . ?
F3 C1 C2 O3 -52.1(4) . . . . ?
F1 C1 C2 C4 -115.5(3) . . . . ?
F2 C1 C2 C4 5.9(5) . . . . ?
F3 C1 C2 C4 128.5(3) . . . . ?
C4 C2 O3 Ni1 -15.1(5) . . . . ?
C1 C2 O3 Ni1 165.6(2) . . . . ?
O3 C2 C4 C5 -1.6(6) . . . . ?
C1 C2 C4 C5 177.7(3) . . . . ?
C2 C4 C5 O6 1.8(5) . . . . ?
C2 C4 C5 C7 -178.9(3) . . . . ?
C4 C5 O6 Ni1 15.0(5) . . . . ?
C7 C5 O6 Ni1 -164.4(2) . . . . ?
O6 C5 C7 F6 -46.8(4) . . . . ?
C4 C5 C7 F6 133.7(3) . . . . ?
O6 C5 C7 F4 71.9(4) . . . . ?
C4 C5 C7 F4 -107.6(3) . . . . ?
O6 C5 C7 F5 -167.2(3) . . . . ?
C4 C5 C7 F5 13.4(4) . . . . ?
N12 C8 N9 O13 -177.8(2) . . . . ?
C19 C8 N9 O13 -1.8(4) . . . . ?
N12 C8 N9 C10 -9.8(3) . . . . ?
C19 C8 N9 C10 166.1(2) . . . . ?
O13 N9 C10 C16 -48.8(3) . . . . ?
C8 N9 C10 C16 142.8(2) . . . . ?
O13 N9 C10 C17 71.4(3) . . . . ?
C8 N9 C10 C17 -97.0(2) . . . . ?
O13 N9 C10 C11 -170.3(2) . . . . ?
C8 N9 C10 C11 21.4(3) . . . . ?
C16 C10 C11 N12 -141.3(2) . . . . ?
N9 C10 C11 N12 -22.9(2) . . . . ?
C17 C10 C11 N12 88.6(3) . . . . ?
C16 C10 C11 C14 -28.9(3) . . . . ?
N9 C10 C11 C14 89.5(3) . . . . ?
C17 C10 C11 C14 -159.0(3) . . . . ?
C16 C10 C11 C15 101.6(3) . . . . ?
N9 C10 C11 C15 -140.0(2) . . . . ?
C17 C10 C11 C15 -28.6(3) . . . . ?
N9 C8 N12 O18 177.6(2) . . . . ?
C19 C8 N12 O18 1.4(4) . . . . ?
N9 C8 N12 C11 -7.3(3) . . . . ?
C19 C8 N12 C11 176.5(2) . . . . ?
C14 C11 N12 O18 76.6(3) . . . . ?
C15 C11 N12 O18 -43.5(4) . . . . ?
C10 C11 N12 O18 -164.9(2) . . . . ?
C14 C11 N12 C8 -98.5(3) . . . . ?
C15 C11 N12 C8 141.3(3) . . . . ?
C10 C11 N12 C8 20.0(3) . . . . ?
C8 N9 O13 Ni1 -89.8(3) . . . . ?
C10 N9 O13 Ni1 103.5(2) . . . . ?
N9 C8 C19 N20 -55.8(3) . . . . ?
N12 C8 C19 N20 119.7(3) . . . . ?
N9 C8 C19 C22 134.3(3) . . . . ?
N12 C8 C19 C22 -50.1(3) . . . . ?
C22 C19 N20 O21 172.14(19) . . . . ?
C8 C19 N20 O21 1.5(3) . . . . ?
C22 C19 N20 Ni1 1.8(2) . . . 7 ?
C8 C19 N20 Ni1 -168.86(17) . . . 7 ?
N20 C19 C22 N26 -12.8(3) . . . . ?
C8 C19 C22 N26 158.0(2) . . . . ?
N20 C19 C22 N23 167.3(3) . . . . ?
C8 C19 C22 N23 -21.9(4) . . . . ?
N26 C22 N23 O27 177.5(3) . . . . ?
C19 C22 N23 O27 -2.7(5) . . . . ?
N26 C22 N23 C24 -21.3(5) . . . . ?
C19 C22 N23 C24 158.5(4) . . . . ?
N26 C22 N23 C24A 16.6(4) . . . . ?
C19 C22 N23 C24A -163.5(4) . . . . ?
O27 N23 C24 C29 -44.0(11) . . . . ?
C22 N23 C24 C29 154.0(10) . . . . ?
O27 N23 C24 C28 74.1(6) . . . . ?
C22 N23 C24 C28 -87.9(6) . . . . ?
O27 N23 C24 C25 -170.0(3) . . . . ?
C22 N23 C24 C25 28.0(5) . . . . ?
O27 N23 C24A C29A 50.6(11) . . . . ?
C22 N23 C24A C29A -148.4(9) . . . . ?
O27 N23 C24A C25 172.3(3) . . . . ?
C22 N23 C24A C25 -26.7(5) . . . . ?
O27 N23 C24A C28A -67.2(6) . . . . ?
C22 N23 C24A C28A 93.8(6) . . . . ?
C29A C24A C25 N26 141.7(9) . . . . ?
C28A C24A C25 N26 -89.5(5) . . . . ?
N23 C24A C25 N26 26.9(5) . . . . ?
C29A C24A C25 C30A 29.8(10) . . . . ?
C28A C24A C25 C30A 158.5(5) . . . . ?
N23 C24A C25 C30A -85.0(5) . . . . ?
C29A C24A C25 C31A -96.5(10) . . . . ?
C28A C24A C25 C31A 32.3(6) . . . . ?
N23 C24A C25 C31A 148.7(5) . . . . ?
C29 C24 C25 C30 100.7(11) . . . . ?
N23 C24 C25 C30 -147.2(6) . . . . ?
C28 C24 C25 C30 -31.3(8) . . . . ?
C29 C24 C25 N26 -137.8(10) . . . . ?
N23 C24 C25 N26 -25.6(5) . . . . ?
C28 C24 C25 N26 90.2(5) . . . . ?
C29 C24 C25 C31 -26.1(11) . . . . ?
N23 C24 C25 C31 86.0(5) . . . . ?
C28 C24 C25 C31 -158.1(5) . . . . ?
N23 C22 N26 C25 1.8(3) . . . . ?
C19 C22 N26 C25 -178.1(2) . . . . ?
N23 C22 N26 Ni1 -163.9(2) . . . 7 ?
C19 C22 N26 Ni1 16.3(3) . . . 7 ?
C30 C25 N26 C22 139.5(5) . . . . ?
C24A C25 N26 C22 -20.1(4) . . . . ?
C31 C25 N26 C22 -97.3(6) . . . . ?
C30A C25 N26 C22 102.2(5) . . . . ?
C31A C25 N26 C22 -145.0(4) . . . . ?
C24 C25 N26 C22 16.6(4) . . . . ?
C30 C25 N26 Ni1 -61.4(6) . . . 7 ?
C24A C25 N26 Ni1 138.9(4) . . . 7 ?
C31 C25 N26 Ni1 61.7(7) . . . 7 ?
C30A C25 N26 Ni1 -98.8(5) . . . 7 ?
C31A C25 N26 Ni1 14.1(5) . . . 7 ?
C24 C25 N26 Ni1 175.7(3) . . . 7 ?
O32 C33 O34 Ni1 -24.8(6) . . . . ?
C35 C33 O34 Ni1 153.1(3) . . . . ?
O32 C33 C35 F8 72.3(5) . . . . ?
O34 C33 C35 F8 -106.0(4) . . . . ?
O32 C33 C35 F7 -174.2(5) . . . . ?
O34 C33 C35 F7 7.5(7) . . . . ?
O32 C33 C35 F9 -41.2(6) . . . . ?
O34 C33 C35 F9 140.6(4) . . . . ?
O32 C33 C35 F7A -130.8(7) . . . . ?
O34 C33 C35 F7A 51.0(8) . . . . ?

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
_geom_hbond_publ_flag
O21 H21 O32 0.84(4) 1.66(4) 2.497(3) 177(4) 7 yes

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_394s_tw
_database_code_depnum_ccdc_archive 'CCDC 1988289'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H37 F12 Mn N5 O10'
_chemical_formula_weight         898.57

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   16.188(5)
_cell_length_b                   19.630(6)
_cell_length_c                   25.310(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.494(6)
_cell_angle_gamma                90
_cell_volume                     8006(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3586
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.08

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2209
_exptl_absorpt_correction_T_max  0.2898
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9719
_diffrn_reflns_av_unetI/netI     0.1623
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         28.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9719
_reflns_number_gt                3620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1333P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9719
_refine_ls_number_parameters     575
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.16229(5) 0.20414(4) 0.63654(3) 0.0404(3) Uani 1 1 d . . . . .
O1W O 0.1942(3) 0.2176(2) 0.55729(17) 0.0550(12) Uani 1 1 d D . . . .
H1WB H 0.228(3) 0.189(2) 0.535(2) 0.066 Uiso 1 1 d D U . . .
H1WA H 0.198(4) 0.2668(8) 0.547(2) 0.066 Uiso 1 1 d D U . . .
O1 O 0.2672(3) 0.1339(2) 0.64296(18) 0.0599(12) Uani 1 1 d . . . . .
C1 C 0.3822(6) 0.0746(6) 0.6796(4) 0.095(3) Uani 1 1 d . . . . .
F1 F 0.4665(4) 0.0917(4) 0.6850(3) 0.154(3) Uani 1 1 d . . . . .
F2 F 0.3741(5) 0.0434(4) 0.7219(3) 0.183(4) Uani 1 1 d . . . . .
F3 F 0.3785(5) 0.0379(3) 0.6384(3) 0.149(3) Uani 1 1 d . . . . .
C2 C 0.3307(5) 0.1399(4) 0.6744(3) 0.0606(19) Uani 1 1 d . . . . .
C3 C 0.3558(4) 0.1961(5) 0.7048(3) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.405827 0.192680 0.726809 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3131(4) 0.2564(4) 0.7054(3) 0.0575(18) Uani 1 1 d . . . . .
C5 C 0.3465(6) 0.3169(6) 0.7388(4) 0.096(3) Uani 1 1 d . . . . .
F4 F 0.2945(5) 0.3409(5) 0.7672(4) 0.224(5) Uani 1 1 d . . . . .
F5 F 0.4130(5) 0.2989(4) 0.7714(3) 0.171(3) Uani 1 1 d . . . . .
F6 F 0.3748(5) 0.3650(3) 0.7107(2) 0.144(3) Uani 1 1 d . . . . .
O2 O 0.2465(3) 0.2714(2) 0.67813(17) 0.0569(12) Uani 1 1 d . . . . .
O3 O 0.1395(3) 0.1582(2) 0.71384(15) 0.0479(10) Uani 1 1 d . . . . .
C6 C 0.1579(6) 0.0659(4) 0.7730(3) 0.070(2) Uani 1 1 d . . . . .
F7 F 0.178(2) 0.0053(9) 0.7720(12) 0.143(15) Uani 0.5 1 d . . P A 1
F8 F 0.2220(12) 0.1024(13) 0.7947(9) 0.107(9) Uani 0.5 1 d . . P A 1
F9 F 0.1029(17) 0.0720(13) 0.8085(7) 0.095(6) Uani 0.5 1 d . . P A 1
F7A F 0.2090(19) 0.1040(11) 0.8040(9) 0.119(11) Uani 0.5 1 d . . P A 2
F8A F 0.1970(19) 0.0068(14) 0.7714(13) 0.122(11) Uani 0.5 1 d . . P A 2
F9A F 0.0911(19) 0.054(2) 0.7932(9) 0.179(16) Uani 0.5 1 d . . P A 2
C7 C 0.1310(4) 0.0953(3) 0.7180(2) 0.0459(15) Uani 1 1 d . . . . .
C8 C 0.0979(5) 0.0496(4) 0.6792(3) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.092905 0.003418 0.688140 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0721(4) 0.0706(4) 0.6275(3) 0.0589(18) Uani 1 1 d . . . . .
C10 C 0.0355(10) 0.0148(7) 0.5888(5) 0.107(4) Uani 1 1 d . . . . .
F10 F -0.0413(16) 0.0420(8) 0.5615(8) 0.091(5) Uani 0.5 1 d . . P B 1
F11 F 0.0033(13) -0.0328(9) 0.6121(11) 0.109(6) Uani 0.5 1 d . . P B 1
F12 F 0.069(3) 0.019(3) 0.5458(14) 0.152(18) Uani 0.5 1 d . . P B 1
F10A F 0.049(3) -0.0510(11) 0.6083(14) 0.210(19) Uani 0.5 1 d . . P B 2
F11A F 0.089(3) -0.002(3) 0.5546(18) 0.16(2) Uani 0.5 1 d . . P B 2
F12A F -0.036(3) 0.029(2) 0.5761(14) 0.25(2) Uani 0.5 1 d . . P B 2
O4 O 0.0753(3) 0.1290(2) 0.60839(17) 0.0604(12) Uani 1 1 d . . . . .
O1R O 0.0786(2) 0.28834(19) 0.62595(14) 0.0400(9) Uani 1 1 d . . . . .
N2R N 0.0019(3) 0.2899(2) 0.60531(17) 0.0372(11) Uani 1 1 d . . . . .
C3R C -0.0699(4) 0.2906(3) 0.6387(2) 0.0475(15) Uani 1 1 d . . . . .
C4R C -0.0592(4) 0.2319(4) 0.6783(3) 0.067(2) Uani 1 1 d . . . . .
H4RA H -0.105142 0.231702 0.700225 0.101 Uiso 1 1 calc R U . . .
H4RB H -0.058004 0.189119 0.659231 0.101 Uiso 1 1 calc R U . . .
H4RC H -0.007492 0.237608 0.700643 0.101 Uiso 1 1 calc R U . . .
C5R C -0.0668(4) 0.3583(4) 0.6678(3) 0.067(2) Uani 1 1 d . . . . .
H5RA H -0.112388 0.360867 0.689915 0.100 Uiso 1 1 calc R U . . .
H5RB H -0.014573 0.362210 0.689764 0.100 Uiso 1 1 calc R U . . .
H5RC H -0.071481 0.395210 0.642131 0.100 Uiso 1 1 calc R U . . .
C6R C -0.1441(4) 0.2827(4) 0.5948(2) 0.0523(17) Uani 1 1 d . . . . .
C7R C -0.2174(5) 0.3309(6) 0.6010(3) 0.099(3) Uani 1 1 d . . . . .
H7RA H -0.243400 0.318802 0.632622 0.148 Uiso 1 1 calc R U . . .
H7RB H -0.197426 0.377469 0.603976 0.148 Uiso 1 1 calc R U . . .
H7RC H -0.257596 0.326863 0.570142 0.148 Uiso 1 1 calc R U . . .
C8R C -0.1735(5) 0.2088(5) 0.5866(3) 0.088(3) Uani 1 1 d . . . . .
H8RA H -0.199428 0.193684 0.617535 0.132 Uiso 1 1 calc R U . . .
H8RB H -0.213264 0.206199 0.555492 0.132 Uiso 1 1 calc R U . . .
H8RC H -0.126251 0.179914 0.581615 0.132 Uiso 1 1 calc R U . . .
N9R N -0.1052(3) 0.3023(2) 0.54598(18) 0.0406(11) Uani 1 1 d . . . . .
O10R O -0.1482(2) 0.3139(2) 0.50248(16) 0.0520(11) Uani 1 1 d . . . . .
C11R C -0.0217(3) 0.3020(3) 0.5540(2) 0.0345(12) Uani 1 1 d . . . . .
C12R C 0.0363(3) 0.3241(3) 0.5168(2) 0.0327(12) Uani 1 1 d . . . . .
N13R N 0.0444(3) 0.3016(2) 0.46820(17) 0.0368(11) Uani 1 1 d . . . . .
O14R O 0.0862(3) 0.3364(2) 0.43819(15) 0.0508(11) Uani 1 1 d . . . . .
C15R C 0.0119(4) 0.2336(3) 0.4429(2) 0.0430(14) Uani 1 1 d . . . . .
C16R C 0.0868(4) 0.2014(4) 0.4212(3) 0.0626(19) Uani 1 1 d . . . . .
H16A H 0.127269 0.189063 0.450326 0.094 Uiso 1 1 calc R U . . .
H16B H 0.069632 0.160898 0.401046 0.094 Uiso 1 1 calc R U . . .
H16C H 0.111330 0.233638 0.398178 0.094 Uiso 1 1 calc R U . . .
C17R C -0.0538(4) 0.2540(4) 0.3986(2) 0.0577(18) Uani 1 1 d . . . . .
H17A H -0.100690 0.274317 0.413765 0.087 Uiso 1 1 calc R U . . .
H17B H -0.030353 0.286620 0.375404 0.087 Uiso 1 1 calc R U . . .
H17C H -0.072051 0.213880 0.378273 0.087 Uiso 1 1 calc R U . . .
C18R C -0.0229(5) 0.1858(3) 0.4827(3) 0.0591(18) Uani 1 1 d . . . . .
H18A H -0.070734 0.206713 0.496379 0.089 Uiso 1 1 calc R U . . .
H18B H -0.039358 0.143214 0.465248 0.089 Uiso 1 1 calc R U . . .
H18C H 0.019319 0.176931 0.511707 0.089 Uiso 1 1 calc R U . . .
C19R C 0.0858(3) 0.3828(3) 0.5347(2) 0.0337(12) Uani 1 1 d . . . . .
N20R N 0.0557(3) 0.4382(2) 0.55760(17) 0.0356(11) Uani 1 1 d . . . . .
O21R O -0.0205(3) 0.4489(2) 0.56259(16) 0.0504(11) Uani 1 1 d . . . . .
C22R C 0.1243(3) 0.4833(3) 0.5819(2) 0.0407(14) Uani 1 1 d . . . . .
C23R C 0.1334(4) 0.4636(3) 0.6414(2) 0.0580(18) Uani 1 1 d . . . . .
H23A H 0.148708 0.415954 0.645062 0.087 Uiso 1 1 calc R U . . .
H23B H 0.176094 0.491487 0.660194 0.087 Uiso 1 1 calc R U . . .
H23C H 0.081033 0.471068 0.656194 0.087 Uiso 1 1 calc R U . . .
C24R C 0.1007(5) 0.5567(3) 0.5760(3) 0.0635(19) Uani 1 1 d . . . . .
H24A H 0.145699 0.584857 0.591928 0.095 Uiso 1 1 calc R U . . .
H24B H 0.089982 0.567829 0.538676 0.095 Uiso 1 1 calc R U . . .
H24C H 0.051134 0.565121 0.593748 0.095 Uiso 1 1 calc R U . . .
C25R C 0.1975(4) 0.4598(3) 0.5509(2) 0.0427(14) Uani 1 1 d . . . . .
C26R C 0.2810(4) 0.4542(3) 0.5835(3) 0.0592(18) Uani 1 1 d . . . . .
H26A H 0.300426 0.499276 0.594263 0.089 Uiso 1 1 calc R U . . .
H26B H 0.275223 0.426644 0.614768 0.089 Uiso 1 1 calc R U . . .
H26C H 0.320763 0.432940 0.562309 0.089 Uiso 1 1 calc R U . . .
C27R C 0.2045(4) 0.4988(3) 0.4998(3) 0.0591(18) Uani 1 1 d . . . . .
H27A H 0.223080 0.544932 0.508139 0.089 Uiso 1 1 calc R U . . .
H27B H 0.244198 0.476359 0.479308 0.089 Uiso 1 1 calc R U . . .
H27C H 0.150734 0.500235 0.479344 0.089 Uiso 1 1 calc R U . . .
N28R N 0.1687(3) 0.3895(2) 0.53466(17) 0.0363(11) Uani 1 1 d . . . . .
O29R O 0.2183(2) 0.3435(2) 0.51888(16) 0.0459(10) 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
Mn O2 2.105(4) . ?
Mn O4 2.115(4) . ?
Mn O1W 2.135(4) . ?
Mn O1R 2.137(4) . ?
Mn O1 2.182(4) . ?
Mn O3 2.217(4) . ?
O1 C2 1.244(8) . ?
C1 F2 1.251(10) . ?
C1 F3 1.263(11) . ?
C1 F1 1.399(12) . ?
C1 C2 1.527(11) . ?
C2 C3 1.384(11) . ?
C3 C4 1.370(10) . ?
C4 O2 1.259(7) . ?
C4 C5 1.526(12) . ?
C5 F4 1.252(11) . ?
C5 F6 1.291(11) . ?
C5 F5 1.339(11) . ?
O3 C7 1.248(7) . ?
C6 F7 1.24(2) . ?
C6 F9A 1.26(3) . ?
C6 F7A 1.32(2) . ?
C6 F8A 1.32(2) . ?
C6 F9 1.33(3) . ?
C6 F8 1.33(2) . ?
C6 C7 1.533(9) . ?
C7 C8 1.397(9) . ?
C8 C9 1.396(10) . ?
C9 O4 1.248(8) . ?
C9 C10 1.549(11) . ?
C10 F12A 1.21(4) . ?
C10 F11 1.24(3) . ?
C10 F12 1.26(4) . ?
C10 F11A 1.32(4) . ?
C10 F10A 1.39(3) . ?
C10 F10 1.46(3) . ?
O1R N2R 1.302(5) . ?
N2R C11R 1.339(7) . ?
N2R C3R 1.501(7) . ?
C3R C5R 1.518(9) . ?
C3R C4R 1.526(9) . ?
C3R C6R 1.564(8) . ?
C6R N9R 1.490(7) . ?
C6R C8R 1.534(10) . ?
C6R C7R 1.537(10) . ?
N9R O10R 1.266(5) . ?
N9R C11R 1.348(7) . ?
C11R C12R 1.458(7) . ?
C12R N13R 1.325(7) . ?
C12R C19R 1.452(7) . ?
N13R O14R 1.265(5) . ?
N13R C15R 1.552(7) . ?
C15R C16R 1.517(8) . ?
C15R C17R 1.523(8) . ?
C15R C18R 1.523(9) . ?
C19R N20R 1.345(7) . ?
C19R N28R 1.348(7) . ?
N20R O21R 1.270(5) . ?
N20R C22R 1.505(7) . ?
C22R C24R 1.495(8) . ?
C22R C23R 1.548(9) . ?
C22R C25R 1.553(8) . ?
C25R N28R 1.501(7) . ?
C25R C27R 1.516(9) . ?
C25R C26R 1.519(8) . ?
N28R O29R 1.296(5) . ?

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 Mn O4 169.65(18) . . ?
O2 Mn O1W 100.88(19) . . ?
O4 Mn O1W 89.04(18) . . ?
O2 Mn O1R 87.13(16) . . ?
O4 Mn O1R 95.95(18) . . ?
O1W Mn O1R 89.64(15) . . ?
O2 Mn O1 84.08(18) . . ?
O4 Mn O1 94.19(19) . . ?
O1W Mn O1 83.77(17) . . ?
O1R Mn O1 167.81(17) . . ?
O2 Mn O3 88.19(17) . . ?
O4 Mn O3 81.47(16) . . ?
O1W Mn O3 162.77(16) . . ?
O1R Mn O3 105.56(15) . . ?
O1 Mn O3 82.62(16) . . ?
C2 O1 Mn 125.3(4) . . ?
F2 C1 F3 115.2(11) . . ?
F2 C1 F1 102.4(8) . . ?
F3 C1 F1 100.7(8) . . ?
F2 C1 C2 112.5(8) . . ?
F3 C1 C2 115.2(7) . . ?
F1 C1 C2 109.0(9) . . ?
O1 C2 C3 127.8(6) . . ?
O1 C2 C1 112.7(8) . . ?
C3 C2 C1 119.5(8) . . ?
C4 C3 C2 124.9(7) . . ?
O2 C4 C3 127.1(7) . . ?
O2 C4 C5 111.1(7) . . ?
C3 C4 C5 121.7(7) . . ?
F4 C5 F6 109.5(12) . . ?
F4 C5 F5 106.8(9) . . ?
F6 C5 F5 103.0(8) . . ?
F4 C5 C4 113.0(8) . . ?
F6 C5 C4 113.0(7) . . ?
F5 C5 C4 111.0(9) . . ?
C4 O2 Mn 127.4(5) . . ?
C7 O3 Mn 120.3(4) . . ?
F9A C6 F7A 112(2) . . ?
F9A C6 F8A 107(2) . . ?
F7A C6 F8A 104(2) . . ?
F7 C6 F9 107(2) . . ?
F7 C6 F8 109(2) . . ?
F9 C6 F8 102.7(17) . . ?
F7 C6 C7 113.3(15) . . ?
F9A C6 C7 104.8(15) . . ?
F7A C6 C7 115.8(13) . . ?
F8A C6 C7 113.4(15) . . ?
F9 C6 C7 115.5(11) . . ?
F8 C6 C7 108.3(12) . . ?
O3 C7 C8 127.9(6) . . ?
O3 C7 C6 115.1(6) . . ?
C8 C7 C6 117.0(6) . . ?
C9 C8 C7 121.9(6) . . ?
O4 C9 C8 127.9(6) . . ?
O4 C9 C10 115.6(8) . . ?
C8 C9 C10 116.5(8) . . ?
F11 C10 F12 134(2) . . ?
F12A C10 F11A 124(3) . . ?
F12A C10 F10A 115(3) . . ?
F11A C10 F10A 85(3) . . ?
F11 C10 F10 97.1(16) . . ?
F12 C10 F10 89(3) . . ?
F12A C10 C9 108(2) . . ?
F11 C10 C9 112.6(15) . . ?
F12 C10 C9 109(2) . . ?
F11A C10 C9 111.1(18) . . ?
F10A C10 C9 113.2(17) . . ?
F10 C10 C9 107.3(11) . . ?
C9 O4 Mn 124.1(4) . . ?
N2R O1R Mn 129.6(3) . . ?
O1R N2R C11R 124.4(4) . . ?
O1R N2R C3R 122.3(4) . . ?
C11R N2R C3R 112.4(4) . . ?
N2R C3R C5R 106.8(5) . . ?
N2R C3R C4R 108.5(5) . . ?
C5R C3R C4R 110.3(6) . . ?
N2R C3R C6R 100.5(4) . . ?
C5R C3R C6R 114.7(6) . . ?
C4R C3R C6R 115.1(5) . . ?
N9R C6R C8R 106.3(6) . . ?
N9R C6R C7R 108.5(5) . . ?
C8R C6R C7R 111.3(7) . . ?
N9R C6R C3R 101.9(4) . . ?
C8R C6R C3R 113.3(6) . . ?
C7R C6R C3R 114.5(6) . . ?
O10R N9R C11R 126.4(5) . . ?
O10R N9R C6R 121.7(4) . . ?
C11R N9R C6R 111.8(4) . . ?
N2R C11R N9R 109.6(5) . . ?
N2R C11R C12R 122.6(5) . . ?
N9R C11R C12R 126.9(5) . . ?
N13R C12R C19R 116.9(5) . . ?
N13R C12R C11R 128.9(5) . . ?
C19R C12R C11R 113.9(5) . . ?
O14R N13R C12R 119.0(4) . . ?
O14R N13R C15R 113.4(4) . . ?
C12R N13R C15R 127.6(5) . . ?
C16R C15R C17R 111.6(5) . . ?
C16R C15R C18R 110.0(6) . . ?
C17R C15R C18R 111.9(5) . . ?
C16R C15R N13R 104.9(4) . . ?
C17R C15R N13R 105.3(5) . . ?
C18R C15R N13R 113.0(5) . . ?
N20R C19R N28R 108.9(5) . . ?
N20R C19R C12R 124.3(5) . . ?
N28R C19R C12R 126.7(5) . . ?
O21R N20R C19R 124.9(5) . . ?
O21R N20R C22R 123.2(4) . . ?
C19R N20R C22R 111.6(4) . . ?
C24R C22R N20R 110.8(5) . . ?
C24R C22R C23R 109.6(5) . . ?
N20R C22R C23R 104.4(5) . . ?
C24R C22R C25R 115.9(5) . . ?
N20R C22R C25R 100.8(4) . . ?
C23R C22R C25R 114.3(5) . . ?
N28R C25R C27R 106.2(5) . . ?
N28R C25R C26R 108.6(5) . . ?
C27R C25R C26R 111.4(5) . . ?
N28R C25R C22R 100.3(4) . . ?
C27R C25R C22R 113.8(5) . . ?
C26R C25R C22R 115.4(5) . . ?
O29R N28R C19R 125.3(5) . . ?
O29R N28R C25R 122.6(4) . . ?
C19R N28R C25R 111.9(4) . . ?

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
_geom_hbond_publ_flag
O1W H1WB O29R 1.000(10) 1.80(2) 2.773(6) 163(5) 7_556 yes
O1W H1WA O29R 1.001(10) 1.715(17) 2.698(6) 166(4) . yes

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_z395s
_database_code_depnum_ccdc_archive 'CCDC 1988288'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 Cl2 F12 Mn N5 O9'
_chemical_formula_weight         965.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4322(4)
_cell_length_b                   11.5053(4)
_cell_length_c                   17.7893(6)
_cell_angle_alpha                71.618(2)
_cell_angle_beta                 76.511(2)
_cell_angle_gamma                75.461(2)
_cell_volume                     2118.89(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      64.81

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3313
_exptl_absorpt_correction_T_max  0.5447
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25696
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.052
_diffrn_reflns_theta_max         64.889
_diffrn_reflns_theta_full        64.889
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             6876
_reflns_number_gt                5951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+0.1321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6876
_refine_ls_number_parameters     671
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.20641(3) -0.09222(3) -0.31794(2) 0.04087(15) Uani 1 1 d . . . . .
O1 O 0.02839(17) -0.00861(18) -0.26162(11) 0.0574(5) Uani 1 1 d . . . . .
C1 C -0.1274(3) 0.1221(4) -0.1994(2) 0.0807(10) Uani 1 1 d . . . . .
F1 F -0.2083(13) 0.207(2) -0.2249(9) 0.251(11) Uani 0.5 1 d . . P A 1
F2 F -0.1030(9) 0.150(2) -0.1395(8) 0.184(6) Uani 0.5 1 d . . P A 1
F3 F -0.1767(15) 0.0290(15) -0.1659(10) 0.167(8) Uani 0.5 1 d . . P A 1
F1A F -0.1508(9) 0.2252(9) -0.1793(8) 0.112(3) Uani 0.5 1 d . . P A 2
F2A F -0.1433(12) 0.0301(11) -0.1392(8) 0.155(8) Uani 0.5 1 d . . P A 2
F3A F -0.2194(7) 0.1454(12) -0.2416(8) 0.119(4) Uani 0.5 1 d . . P A 2
C2 C -0.0084(2) 0.1008(3) -0.25779(15) 0.0530(6) Uani 1 1 d . . . . .
C3 C 0.0437(3) 0.2035(3) -0.30019(18) 0.0654(8) Uani 1 1 d . . . . .
H3A H 0.006150 0.280621 -0.291014 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1494(3) 0.1954(2) -0.35559(17) 0.0571(7) Uani 1 1 d . . . . .
C5 C 0.1946(5) 0.3177(3) -0.4032(3) 0.0934(14) Uani 1 1 d . . . . .
F4 F 0.1907(6) 0.3375(4) -0.4808(2) 0.203(2) Uani 1 1 d . . . . .
F5 F 0.3126(6) 0.3035(5) -0.4317(5) 0.115(3) Uani 0.5 1 d . . P B 1
F6 F 0.1641(13) 0.4052(7) -0.3710(7) 0.177(6) Uani 0.5 1 d . . P B 1
F5A F 0.2705(14) 0.3355(11) -0.3749(10) 0.216(7) Uani 0.5 1 d . . P B 2
F6A F 0.0974(7) 0.4133(5) -0.4136(5) 0.122(3) Uani 0.5 1 d . . P B 2
O2 O 0.21637(18) 0.10063(16) -0.37289(11) 0.0581(5) Uani 1 1 d . . . . .
O3 O 0.17436(17) -0.12616(17) -0.42226(10) 0.0529(4) Uani 1 1 d . . . . .
C6 C 0.1176(4) -0.2034(4) -0.5129(2) 0.0799(11) Uani 1 1 d . . . . .
F7 F 0.2177(13) -0.1881(18) -0.5617(6) 0.134(6) Uani 0.5 1 d . . P C 1
F8 F 0.0400(19) -0.1016(18) -0.5414(9) 0.209(10) Uani 0.5 1 d . . P C 1
F9 F 0.0980(15) -0.3038(9) -0.5212(5) 0.119(4) Uani 0.5 1 d . . P C 1
F7A F 0.1059(18) -0.0967(10) -0.5595(5) 0.125(5) Uani 0.5 1 d . . P C 2
F8A F 0.0218(15) -0.2413(19) -0.5149(5) 0.157(5) Uani 0.5 1 d . . P C 2
F9A F 0.2178(15) -0.265(2) -0.5437(9) 0.202(8) Uani 0.5 1 d . . P C 2
C7 C 0.1270(2) -0.2098(2) -0.42677(14) 0.0477(6) Uani 1 1 d . . . . .
C8 C 0.0826(3) -0.3043(3) -0.36557(17) 0.0569(7) Uani 1 1 d . . . . .
H8A H 0.046522 -0.358035 -0.378415 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0893(2) -0.3228(2) -0.28612(16) 0.0500(6) Uani 1 1 d . . . . .
C10 C 0.0236(4) -0.4236(3) -0.2241(2) 0.0714(9) Uani 1 1 d . . . . .
F10 F -0.0570(4) -0.3715(6) -0.1675(4) 0.0678(17) Uani 0.5 1 d . . P D 1
F11 F -0.0369(13) -0.4753(12) -0.2531(6) 0.159(6) Uani 0.5 1 d . . P D 1
F12 F 0.0939(10) -0.5087(12) -0.1765(5) 0.098(2) Uani 0.5 1 d . . P D 1
F10A F -0.0586(7) -0.4526(9) -0.2491(6) 0.104(4) Uani 0.5 1 d . . P D 2
F11A F 0.1042(14) -0.5270(13) -0.2104(10) 0.218(9) Uani 0.5 1 d . . P D 2
F12A F -0.0278(14) -0.3927(14) -0.1639(7) 0.202(7) Uani 0.5 1 d . . P D 2
O4 O 0.13900(18) -0.26585(16) -0.25757(10) 0.0529(4) Uani 1 1 d . . . . .
O1R O 0.40022(15) -0.13258(16) -0.37597(9) 0.0473(4) Uani 1 1 d . . . . .
N2R N 0.48896(18) -0.15533(18) -0.33686(11) 0.0417(5) Uani 1 1 d . . . . .
C4R C 0.5831(2) -0.0731(2) -0.35899(15) 0.0508(6) Uani 1 1 d . . . . .
C3R C 0.5209(3) 0.0626(3) -0.3842(2) 0.0805(10) Uani 1 1 d . . . . .
H3RA H 0.580780 0.114703 -0.398263 0.121 Uiso 1 1 calc R U . . .
H3RB H 0.482752 0.076684 -0.429841 0.121 Uiso 1 1 calc R U . . .
H3RC H 0.459812 0.082514 -0.340601 0.121 Uiso 1 1 calc R U . . .
C5R C 0.6753(3) -0.1076(4) -0.42908(18) 0.0799(10) Uani 1 1 d . . . . .
H5RA H 0.737063 -0.057351 -0.445163 0.120 Uiso 1 1 calc R U . . .
H5RB H 0.712984 -0.194184 -0.412956 0.120 Uiso 1 1 calc R U . . .
H5RC H 0.634065 -0.093171 -0.473363 0.120 Uiso 1 1 calc R U . . .
C6R C 0.6351(2) -0.1133(2) -0.27941(16) 0.0501(6) Uani 1 1 d . . . . .
C7R C 0.5670(3) -0.0347(3) -0.2221(2) 0.0726(9) Uani 1 1 d . . . . .
H7RA H 0.585737 0.047488 -0.243046 0.109 Uiso 1 1 calc R U . . .
H7RB H 0.480312 -0.029101 -0.216581 0.109 Uiso 1 1 calc R U . . .
H7RC H 0.591871 -0.072987 -0.170478 0.109 Uiso 1 1 calc R U . . .
C8R C 0.7718(3) -0.1262(3) -0.2885(2) 0.0737(9) Uani 1 1 d . . . . .
H8RA H 0.793596 -0.045636 -0.312788 0.110 Uiso 1 1 calc R U . . .
H8RB H 0.796102 -0.160561 -0.236520 0.110 Uiso 1 1 calc R U . . .
H8RC H 0.812706 -0.180655 -0.321832 0.110 Uiso 1 1 calc R U . . .
N9R N 0.59972(19) -0.2390(2) -0.24133(12) 0.0500(5) Uani 1 1 d . . . . .
O10R O 0.6405(2) -0.3155(2) -0.18056(14) 0.0805(7) Uani 1 1 d . . . . .
C11R C 0.5108(2) -0.2530(2) -0.27419(13) 0.0408(5) Uani 1 1 d . . . . .
C12R C 0.4356(2) -0.3474(2) -0.23439(14) 0.0420(5) Uani 1 1 d . . . . .
C13R C 0.3557(2) -0.3306(2) -0.16100(13) 0.0414(5) Uani 1 1 d . . . . .
N14R N 0.29083(18) -0.22090(17) -0.15235(10) 0.0403(4) Uani 1 1 d . . . . .
O15R O 0.27943(15) -0.11809(15) -0.21049(9) 0.0441(4) Uani 1 1 d . . . . .
C16R C 0.2424(3) -0.2232(3) -0.06606(14) 0.0514(6) Uani 1 1 d . . . . .
C17R C 0.1170(3) -0.1425(3) -0.05865(19) 0.0783(10) Uani 1 1 d . . . . .
H17A H 0.086660 -0.144458 -0.003272 0.117 Uiso 1 1 calc R U . . .
H17B H 0.121551 -0.058232 -0.089697 0.117 Uiso 1 1 calc R U . . .
H17C H 0.062584 -0.173154 -0.078235 0.117 Uiso 1 1 calc R U . . .
C18R C 0.3340(4) -0.1730(4) -0.04072(18) 0.0778(10) Uani 1 1 d . . . . .
H18A H 0.308036 -0.172033 0.014473 0.117 Uiso 1 1 calc R U . . .
H18B H 0.413357 -0.225633 -0.046815 0.117 Uiso 1 1 calc R U . . .
H18C H 0.338250 -0.089736 -0.073858 0.117 Uiso 1 1 calc R U . . .
C19R C 0.2495(3) -0.3664(3) -0.02735(15) 0.0566(7) Uani 1 1 d . . . . .
C20R C 0.2856(4) -0.4191(4) 0.05386(18) 0.0893(11) Uani 1 1 d . . . . .
H20A H 0.223311 -0.385792 0.092250 0.134 Uiso 1 1 calc R U . . .
H20B H 0.295024 -0.508298 0.069063 0.134 Uiso 1 1 calc R U . . .
H20C H 0.361866 -0.397047 0.052533 0.134 Uiso 1 1 calc R U . . .
C21R C 0.1319(3) -0.4079(4) -0.0271(2) 0.0848(10) Uani 1 1 d . . . . .
H21A H 0.109047 -0.373730 -0.079451 0.127 Uiso 1 1 calc R U . . .
H21B H 0.145940 -0.497334 -0.013381 0.127 Uiso 1 1 calc R U . . .
H21C H 0.067178 -0.378549 0.011730 0.127 Uiso 1 1 calc R U . . .
N22R N 0.3454(2) -0.4167(2) -0.08901(12) 0.0509(5) Uani 1 1 d . . . . .
O23R O 0.4030(2) -0.52877(18) -0.07533(12) 0.0697(6) Uani 1 1 d . . . . .
N24R N 0.43352(19) -0.44514(19) -0.25802(12) 0.0491(5) Uani 1 1 d . . . . .
O25R O 0.35091(19) -0.50808(18) -0.22379(13) 0.0672(6) Uani 1 1 d . . . . .
C26R C 0.5265(3) -0.4911(3) -0.3256(2) 0.0677(8) Uani 1 1 d . . . . .
C27R C 0.6533(4) -0.4747(5) -0.3254(3) 0.1184(17) Uani 1 1 d . . . . .
H27A H 0.679106 -0.524243 -0.275349 0.178 Uiso 1 1 calc R U . . .
H27B H 0.709432 -0.500989 -0.368894 0.178 Uiso 1 1 calc R U . . .
H27C H 0.652066 -0.388385 -0.331710 0.178 Uiso 1 1 calc R U . . .
C28R C 0.5274(4) -0.6284(4) -0.3082(3) 0.1101(15) Uani 1 1 d . . . . .
H28A H 0.557736 -0.672828 -0.258902 0.165 Uiso 1 1 calc R U . . .
H28B H 0.445535 -0.640410 -0.303379 0.165 Uiso 1 1 calc R U . . .
H28C H 0.579386 -0.659293 -0.351341 0.165 Uiso 1 1 calc R U . . .
C29R C 0.4796(6) -0.4157(5) -0.4025(2) 0.135(2) Uani 1 1 d . . . . .
H29A H 0.398968 -0.429162 -0.399782 0.203 Uiso 1 1 calc R U . . .
H29B H 0.476282 -0.328742 -0.409773 0.203 Uiso 1 1 calc R U . . .
H29C H 0.533649 -0.441346 -0.446956 0.203 Uiso 1 1 calc R U . . .
C1S C -0.3088(6) -0.2372(5) 0.0893(4) 0.150(2) Uani 1 1 d D . . . .
H1SA H -0.337037 -0.307430 0.130462 0.226 Uiso 1 1 calc R U . E 1
H1SB H -0.261220 -0.269241 0.044797 0.226 Uiso 1 1 calc R U . E 1
Cl11 Cl -0.4367(10) -0.1373(10) 0.0558(8) 0.213(6) Uani 0.3333 1 d D . P F 1
Cl12 Cl -0.2106(7) -0.1925(7) 0.1268(6) 0.170(4) Uani 0.3333 1 d D . P F 1
Cl21 Cl -0.2654(5) -0.1866(7) 0.1606(4) 0.0986(14) Uani 0.3333 1 d D . P F 2
Cl22 Cl -0.2556(10) -0.1898(11) -0.0100(4) 0.196(4) Uani 0.3333 1 d D . P F 2
Cl31 Cl -0.2039(7) -0.2133(9) 0.0095(7) 0.224(7) Uani 0.3333 1 d D . P F 3
Cl32 Cl -0.4516(6) -0.1496(8) 0.0844(5) 0.110(2) Uani 0.3333 1 d D . P F 3


_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
Mn O3 2.1394(17) . ?
Mn O2 2.1444(18) . ?
Mn O15R 2.1679(16) . ?
Mn O1 2.1783(18) . ?
Mn O4 2.1844(17) . ?
Mn O1R 2.2156(17) . ?
O1 C2 1.242(3) . ?
C1 F1 1.213(10) . ?
C1 F3 1.249(12) . ?
C1 F2A 1.260(9) . ?
C1 F1A 1.292(7) . ?
C1 F2 1.312(8) . ?
C1 F3A 1.357(11) . ?
C1 C2 1.525(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.374(4) . ?
C4 O2 1.245(3) . ?
C4 C5 1.541(4) . ?
C5 F5A 1.186(9) . ?
C5 F6 1.248(7) . ?
C5 F5 1.313(8) . ?
C5 F4 1.334(6) . ?
C5 F6A 1.354(8) . ?
F4 F6A 1.709(9) . ?
F4 F5 1.713(10) . ?
O3 C7 1.248(3) . ?
C6 F7A 1.241(9) . ?
C6 F7 1.279(10) . ?
C6 F9A 1.286(14) . ?
C6 F9 1.289(8) . ?
C6 F8A 1.288(9) . ?
C6 F8 1.315(11) . ?
C6 C7 1.539(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.379(4) . ?
C9 O4 1.242(3) . ?
C9 C10 1.539(4) . ?
C10 F12A 1.209(13) . ?
C10 F10A 1.280(8) . ?
C10 F11 1.290(10) . ?
C10 F11A 1.302(14) . ?
C10 F12 1.312(11) . ?
C10 F10 1.377(8) . ?
O1R N2R 1.289(2) . ?
N2R C11R 1.329(3) . ?
N2R C4R 1.512(3) . ?
C4R C3R 1.515(4) . ?
C4R C5R 1.521(4) . ?
C4R C6R 1.554(4) . ?
C6R N9R 1.504(3) . ?
C6R C8R 1.506(4) . ?
C6R C7R 1.524(4) . ?
N9R O10R 1.261(3) . ?
N9R C11R 1.349(3) . ?
C11R C12R 1.457(3) . ?
C12R N24R 1.326(3) . ?
C12R C13R 1.446(3) . ?
C13R N14R 1.329(3) . ?
C13R N22R 1.350(3) . ?
N14R O15R 1.304(2) . ?
N14R C16R 1.500(3) . ?
C16R C17R 1.502(4) . ?
C16R C18R 1.523(4) . ?
C16R C19R 1.561(4) . ?
C19R C20R 1.492(4) . ?
C19R N22R 1.504(3) . ?
C19R C21R 1.534(5) . ?
N22R O23R 1.267(3) . ?
N24R O25R 1.259(3) . ?
N24R C26R 1.541(3) . ?
C26R C29R 1.508(6) . ?
C26R C27R 1.509(5) . ?
C26R C28R 1.509(5) . ?
C1S Cl31 1.629(9) . ?
C1S Cl12 1.681(10) . ?
C1S Cl22 1.687(9) . ?
C1S Cl32 1.695(9) . ?
C1S Cl11 1.716(11) . ?
C1S Cl21 1.761(9) . ?

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
O3 Mn O2 95.67(7) . . ?
O3 Mn O15R 160.70(7) . . ?
O2 Mn O15R 98.50(7) . . ?
O3 Mn O1 105.81(8) . . ?
O2 Mn O1 81.23(7) . . ?
O15R Mn O1 89.31(7) . . ?
O3 Mn O4 82.53(7) . . ?
O2 Mn O4 163.22(8) . . ?
O15R Mn O4 87.53(6) . . ?
O1 Mn O4 83.22(7) . . ?
O3 Mn O1R 82.26(7) . . ?
O2 Mn O1R 85.89(7) . . ?
O15R Mn O1R 85.75(6) . . ?
O1 Mn O1R 165.37(7) . . ?
O4 Mn O1R 110.26(7) . . ?
C2 O1 Mn 128.35(18) . . ?
F1 C1 F3 105.8(12) . . ?
F2A C1 F1A 112.0(8) . . ?
F1 C1 F2 105.0(12) . . ?
F3 C1 F2 103.9(10) . . ?
F2A C1 F3A 107.7(10) . . ?
F1A C1 F3A 99.6(7) . . ?
F1 C1 C2 116.9(6) . . ?
F3 C1 C2 115.6(7) . . ?
F2A C1 C2 114.7(5) . . ?
F1A C1 C2 115.2(4) . . ?
F2 C1 C2 108.4(5) . . ?
F3A C1 C2 106.1(6) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 114.6(3) . . ?
C3 C2 C1 117.2(3) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 128.6(3) . . ?
O2 C4 C5 114.1(3) . . ?
C3 C4 C5 117.3(3) . . ?
F6 C5 F5 109.1(8) . . ?
F5A C5 F4 128.1(9) . . ?
F6 C5 F4 121.4(8) . . ?
F5 C5 F4 80.6(5) . . ?
F5A C5 F6A 114.1(8) . . ?
F4 C5 F6A 78.9(5) . . ?
F5A C5 C4 112.5(6) . . ?
F6 C5 C4 117.3(4) . . ?
F5 C5 C4 114.6(4) . . ?
F4 C5 C4 108.4(4) . . ?
F6A C5 C4 109.7(4) . . ?
C5 F4 F6A 51.0(3) . . ?
C5 F4 F5 49.2(3) . . ?
C5 F5 F4 50.2(4) . . ?
C5 F6A F4 50.0(4) . . ?
C4 O2 Mn 129.46(17) . . ?
C7 O3 Mn 128.98(16) . . ?
F7A C6 F9A 105.3(9) . . ?
F7 C6 F9 102.6(7) . . ?
F7A C6 F8A 103.4(8) . . ?
F9A C6 F8A 112.9(9) . . ?
F7 C6 F8 103.0(10) . . ?
F9 C6 F8 114.4(9) . . ?
F7A C6 C7 114.6(5) . . ?
F7 C6 C7 112.3(6) . . ?
F9A C6 C7 108.7(7) . . ?
F9 C6 C7 114.8(5) . . ?
F8A C6 C7 111.7(5) . . ?
F8 C6 C7 109.1(6) . . ?
O3 C7 C8 128.7(2) . . ?
O3 C7 C6 114.1(2) . . ?
C8 C7 C6 117.2(3) . . ?
C7 C8 C9 122.9(3) . . ?
O4 C9 C8 128.2(2) . . ?
O4 C9 C10 115.3(3) . . ?
C8 C9 C10 116.5(3) . . ?
F12A C10 F10A 105.5(9) . . ?
F12A C10 F11A 113.3(11) . . ?
F10A C10 F11A 103.3(10) . . ?
F11 C10 F12 110.5(10) . . ?
F11 C10 F10 107.8(7) . . ?
F12 C10 F10 98.6(6) . . ?
F12A C10 C9 112.3(6) . . ?
F10A C10 C9 114.6(5) . . ?
F11 C10 C9 115.3(6) . . ?
F11A C10 C9 107.6(6) . . ?
F12 C10 C9 114.1(6) . . ?
F10 C10 C9 109.0(4) . . ?
C9 O4 Mn 127.74(16) . . ?
N2R O1R Mn 121.34(13) . . ?
O1R N2R C11R 125.14(19) . . ?
O1R N2R C4R 122.99(19) . . ?
C11R N2R C4R 111.9(2) . . ?
N2R C4R C3R 109.6(2) . . ?
N2R C4R C5R 106.7(2) . . ?
C3R C4R C5R 110.0(3) . . ?
N2R C4R C6R 100.85(18) . . ?
C3R C4R C6R 115.1(3) . . ?
C5R C4R C6R 113.9(2) . . ?
N9R C6R C8R 110.0(2) . . ?
N9R C6R C7R 105.2(2) . . ?
C8R C6R C7R 111.1(3) . . ?
N9R C6R C4R 100.7(2) . . ?
C8R C6R C4R 115.8(2) . . ?
C7R C6R C4R 113.0(2) . . ?
O10R N9R C11R 124.8(2) . . ?
O10R N9R C6R 122.8(2) . . ?
C11R N9R C6R 112.00(19) . . ?
N2R C11R N9R 109.4(2) . . ?
N2R C11R C12R 126.6(2) . . ?
N9R C11R C12R 122.7(2) . . ?
N24R C12R C13R 117.8(2) . . ?
N24R C12R C11R 127.2(2) . . ?
C13R C12R C11R 115.0(2) . . ?
N14R C13R N22R 109.0(2) . . ?
N14R C13R C12R 123.7(2) . . ?
N22R C13R C12R 126.9(2) . . ?
O15R N14R C13R 124.82(18) . . ?
O15R N14R C16R 122.20(19) . . ?
C13R N14R C16R 112.65(18) . . ?
N14R O15R Mn 125.21(13) . . ?
N14R C16R C17R 110.0(2) . . ?
N14R C16R C18R 105.3(2) . . ?
C17R C16R C18R 111.3(3) . . ?
N14R C16R C19R 100.35(19) . . ?
C17R C16R C19R 116.3(3) . . ?
C18R C16R C19R 112.5(2) . . ?
C20R C19R N22R 110.8(2) . . ?
C20R C19R C21R 109.8(3) . . ?
N22R C19R C21R 105.8(3) . . ?
C20R C19R C16R 116.9(3) . . ?
N22R C19R C16R 100.36(19) . . ?
C21R C19R C16R 112.2(3) . . ?
O23R N22R C13R 124.9(2) . . ?
O23R N22R C19R 123.3(2) . . ?
C13R N22R C19R 111.7(2) . . ?
O25R N24R C12R 119.5(2) . . ?
O25R N24R C26R 115.4(2) . . ?
C12R N24R C26R 125.1(2) . . ?
C29R C26R C27R 112.6(4) . . ?
C29R C26R C28R 112.1(4) . . ?
C27R C26R C28R 108.9(3) . . ?
C29R C26R N24R 105.7(3) . . ?
C27R C26R N24R 110.6(3) . . ?
C28R C26R N24R 106.8(3) . . ?
Cl31 C1S Cl32 118.3(5) . . ?
Cl12 C1S Cl11 122.6(5) . . ?
Cl22 C1S Cl21 122.5(6) . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.055

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

data_394as
_database_code_depnum_ccdc_archive 'CCDC 1988287'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H60 F18 Mn2 N10 O16'
_chemical_formula_weight         1520.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   13.1606(5)
_cell_length_b                   17.1459(6)
_cell_length_c                   30.5349(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.112(2)
_cell_angle_gamma                90
_cell_volume                     6761.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4226
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      60.03

_exptl_crystal_description       plate
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2537
_exptl_absorpt_correction_T_max  0.4221
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18103
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         64.922
_diffrn_reflns_theta_full        64.922
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             5157
_reflns_number_gt                4023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+1.8865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5157
_refine_ls_number_parameters     560
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.41898(4) 0.01479(3) 0.89552(2) 0.0515(2) Uani 1 1 d . . . . .
O1 O 0.3696(2) -0.04115(17) 0.83353(9) 0.0746(8) Uani 1 1 d . . . . .
C1 C 0.3306(8) -0.0730(5) 0.7580(2) 0.138(3) Uani 1 1 d . . . . .
F1 F 0.253(2) -0.1252(11) 0.7674(5) 0.225(12) Uani 0.5 1 d . . P A 1
F2 F 0.2914(11) -0.0534(8) 0.7225(3) 0.126(4) Uani 0.5 1 d . . P A 1
F3 F 0.413(2) -0.1141(14) 0.7590(7) 0.247(14) Uani 0.5 1 d . . P A 1
F1A F 0.2388(17) -0.077(2) 0.7445(11) 0.32(2) Uani 0.5 1 d . . P A 2
F2A F 0.376(2) -0.0408(10) 0.7201(4) 0.241(10) Uani 0.5 1 d . . P A 2
F3A F 0.3760(14) -0.1350(8) 0.7663(5) 0.120(5) Uani 0.5 1 d . . P A 2
C2 C 0.3532(4) -0.0112(3) 0.79533(14) 0.0885(16) Uani 1 1 d . . . . .
C3 C 0.3493(5) 0.0655(3) 0.78415(15) 0.113(2) Uani 1 1 d . . . . .
H3A H 0.339052 0.079307 0.754169 0.136 Uiso 1 1 calc R U . . .
C4 C 0.3601(5) 0.1240(3) 0.81624(14) 0.0931(16) Uani 1 1 d . . . . .
C5 C 0.3520(12) 0.2081(5) 0.7994(2) 0.144(4) Uani 1 1 d . . . . .
F4 F 0.2503(18) 0.2392(11) 0.8068(4) 0.145(7) Uani 0.5 1 d . . P B 1
F5 F 0.3261(18) 0.2110(12) 0.7556(5) 0.184(10) Uani 0.5 1 d . . P B 1
F6 F 0.438(3) 0.2505(17) 0.8178(11) 0.209(12) Uani 0.5 1 d . . P B 1
F4A F 0.285(3) 0.2416(13) 0.8016(7) 0.195(11) Uani 0.5 1 d . . P B 2
F5A F 0.396(2) 0.2233(15) 0.7637(7) 0.212(13) Uani 0.5 1 d . . P B 2
F6A F 0.411(3) 0.2534(12) 0.8289(10) 0.150(7) Uani 0.5 1 d . . P B 2
O2 O 0.3718(3) 0.11747(16) 0.85684(9) 0.0881(10) Uani 1 1 d . . . . .
O11 O 0.5741(2) 0.04524(16) 0.89028(9) 0.0709(7) Uani 1 1 d . . . . .
O12 O 0.6113(3) 0.15925(17) 0.92462(11) 0.0881(10) Uani 1 1 d . . . . .
C11 C 0.6214(4) 0.1074(3) 0.89808(14) 0.0730(12) Uani 1 1 d . . . . .
C12 C 0.7028(7) 0.1227(4) 0.8690(3) 0.113(2) Uani 1 1 d . . . . .
F13 F 0.716(2) 0.0700(12) 0.8426(8) 0.204(13) Uani 0.5 1 d . . P C 1
F14 F 0.7685(19) 0.1567(18) 0.8837(9) 0.264(14) Uani 0.5 1 d . . P C 1
F15 F 0.6569(17) 0.1442(14) 0.8282(5) 0.192(8) Uani 0.5 1 d . . P C 1
F13A F 0.7579(12) 0.0612(10) 0.8648(6) 0.135(7) Uani 0.5 1 d . . P C 2
F14A F 0.7916(10) 0.1668(8) 0.8960(6) 0.132(4) Uani 0.5 1 d . . P C 2
F15A F 0.6743(15) 0.1842(8) 0.8454(5) 0.150(6) Uani 0.5 1 d . . P C 2
N2R N 0.2769(2) -0.01547(18) 0.92708(10) 0.0610(8) Uani 1 1 d . . . . .
C3R C 0.2056(14) -0.0778(13) 0.9183(11) 0.070(6) Uani 0.5 1 d D . P D 1
C4R C 0.1392(11) -0.0758(12) 0.8724(5) 0.112(4) Uani 0.5 1 d . . P D 1
H4RA H 0.092922 -0.119632 0.868672 0.168 Uiso 0.5 1 calc R U P D 1
H4RB H 0.099881 -0.028358 0.868622 0.168 Uiso 0.5 1 calc R U P D 1
H4RC H 0.182543 -0.078274 0.850428 0.168 Uiso 0.5 1 calc R U P D 1
C5R C 0.2575(8) -0.1589(5) 0.9268(5) 0.098(4) Uani 0.5 1 d D . P D 1
H5RA H 0.205744 -0.198838 0.920293 0.148 Uiso 0.5 1 calc R U P D 1
H5RB H 0.307366 -0.165333 0.907883 0.148 Uiso 0.5 1 calc R U P D 1
H5RC H 0.291676 -0.162652 0.957467 0.148 Uiso 0.5 1 calc R U P D 1
C6R C 0.1323(8) -0.0663(7) 0.9556(5) 0.070(3) Uani 0.5 1 d . . P D 1
C7R C 0.0482(7) -0.0043(7) 0.9398(5) 0.098(3) Uani 0.5 1 d . . P D 1
H7RA H 0.077360 0.037623 0.925430 0.147 Uiso 0.5 1 calc R U P D 1
H7RB H -0.007743 -0.027565 0.919089 0.147 Uiso 0.5 1 calc R U P D 1
H7RC H 0.022756 0.015507 0.965033 0.147 Uiso 0.5 1 calc R U P D 1
C8R C 0.067(3) -0.122(2) 0.9758(15) 0.166(14) Uani 0.5 1 d . . P D 1
H8RA H 0.107838 -0.166040 0.987845 0.249 Uiso 0.5 1 calc R U P D 1
H8RB H 0.040480 -0.096253 0.999241 0.249 Uiso 0.5 1 calc R U P D 1
H8RC H 0.009982 -0.139325 0.953297 0.249 Uiso 0.5 1 calc R U P D 1
C3RA C 0.1746(16) -0.0707(12) 0.9175(12) 0.072(6) Uani 0.5 1 d . . P D 2
C4RA C 0.1963(16) -0.1279(9) 0.8813(5) 0.132(6) Uani 0.5 1 d . . P D 2
H4RD H 0.194310 -0.100228 0.853865 0.198 Uiso 0.5 1 calc R U P D 2
H4RE H 0.263420 -0.150917 0.890773 0.198 Uiso 0.5 1 calc R U P D 2
H4RF H 0.144561 -0.168115 0.876936 0.198 Uiso 0.5 1 calc R U P D 2
C5RA C 0.0900(11) -0.0143(10) 0.8929(7) 0.165(8) Uani 0.5 1 d . . P D 2
H5RD H 0.104174 -0.001809 0.864015 0.248 Uiso 0.5 1 calc R U P D 2
H5RE H 0.023366 -0.038861 0.889475 0.248 Uiso 0.5 1 calc R U P D 2
H5RF H 0.090096 0.032695 0.910016 0.248 Uiso 0.5 1 calc R U P D 2
C6RA C 0.1738(9) -0.0994(8) 0.9612(5) 0.080(3) Uani 0.5 1 d . . P D 2
C7RA C 0.095(2) -0.1329(13) 0.9750(10) 0.110(9) Uani 0.5 1 d . . P D 2
H7RD H 0.115508 -0.146642 1.005924 0.165 Uiso 0.5 1 calc R U P D 2
H7RE H 0.037863 -0.097342 0.971348 0.165 Uiso 0.5 1 calc R U P D 2
H7RF H 0.075159 -0.179087 0.957709 0.165 Uiso 0.5 1 calc R U P D 2
C8RA C 0.2379(10) -0.1718(6) 0.9748(4) 0.103(3) Uani 0.5 1 d . . P D 2
H8RD H 0.232369 -0.186410 1.004614 0.154 Uiso 0.5 1 calc R U P D 2
H8RE H 0.213055 -0.213584 0.954675 0.154 Uiso 0.5 1 calc R U P D 2
H8RF H 0.309073 -0.161269 0.973781 0.154 Uiso 0.5 1 calc R U P D 2
N9R N 0.2200(3) -0.0300(2) 0.99031(11) 0.0655(9) Uani 1 1 d . . . . .
O10R O 0.2166(3) -0.0213(2) 1.03103(11) 0.0948(11) Uani 1 1 d . . . . .
C11R C 0.2867(2) 0.00677(19) 0.96814(11) 0.0462(8) Uani 1 1 d . . . . .
C12R C 0.3625(2) 0.06469(19) 0.98840(10) 0.0427(7) Uani 1 1 d . . . . .
N13R N 0.4316(2) 0.08050(15) 0.96459(8) 0.0432(6) Uani 1 1 d . . . . .
O14R O 0.49637(19) 0.13954(13) 0.98033(8) 0.0531(6) Uani 1 1 d . . . . .
H14R H 0.537(4) 0.146(3) 0.9552(19) 0.116(18) Uiso 1 1 d . . . . .
C15R C 0.3548(2) 0.10707(19) 1.02898(10) 0.0432(7) Uani 1 1 d . . . . .
N16R N 0.2680(2) 0.14504(17) 1.03398(9) 0.0522(7) Uani 1 1 d . . . . .
O17R O 0.18423(19) 0.14638(17) 1.00573(8) 0.0693(7) Uani 1 1 d . . . . .
C18R C 0.2801(3) 0.1792(2) 1.08020(11) 0.0574(9) Uani 1 1 d . . . . .
C19R C 0.2270(4) 0.2581(3) 1.07796(15) 0.0783(13) Uani 1 1 d . . . . .
H19A H 0.234967 0.279581 1.107460 0.117 Uiso 1 1 calc R U . . .
H19B H 0.257842 0.292641 1.059476 0.117 Uiso 1 1 calc R U . . .
H19C H 0.154703 0.252039 1.065517 0.117 Uiso 1 1 calc R U . . .
C20R C 0.2267(4) 0.1206(3) 1.10626(14) 0.0767(12) Uani 1 1 d . . . . .
H20A H 0.231324 0.138718 1.136331 0.115 Uiso 1 1 calc R U . . .
H20B H 0.155150 0.115677 1.092181 0.115 Uiso 1 1 calc R U . . .
H20C H 0.260054 0.070791 1.106571 0.115 Uiso 1 1 calc R U . . .
C21R C 0.3997(3) 0.1807(2) 1.09456(11) 0.0539(9) Uani 1 1 d . . . . .
C22R C 0.4405(4) 0.1594(3) 1.14303(12) 0.0800(13) Uani 1 1 d . . . . .
H22A H 0.421699 0.199333 1.162016 0.120 Uiso 1 1 calc R U . . .
H22B H 0.410935 0.110592 1.149627 0.120 Uiso 1 1 calc R U . . .
H22C H 0.514499 0.154738 1.148082 0.120 Uiso 1 1 calc R U . . .
C23R C 0.4497(4) 0.2546(2) 1.08188(16) 0.0756(11) Uani 1 1 d . . . . .
H23A H 0.433671 0.297054 1.099917 0.113 Uiso 1 1 calc R U . . .
H23B H 0.523429 0.247709 1.086707 0.113 Uiso 1 1 calc R U . . .
H23C H 0.423805 0.266090 1.050971 0.113 Uiso 1 1 calc R U . . .
N24R N 0.4292(2) 0.11795(15) 1.06466(8) 0.0440(6) Uani 1 1 d . . . . .
O25R O 0.52097(16) 0.08867(13) 1.07040(7) 0.0479(5) Uani 1 1 d . . . . .
C1S C 0.500000 -0.548(2) 0.750000 0.41(2) Uiso 1 2 d S . P . .
H1SA H 0.537052 -0.566285 0.727917 0.617 Uiso 0.5 1 calc R U P . .
H1SB H 0.532996 -0.566285 0.778892 0.617 Uiso 0.5 1 calc R U P . .
H1SC H 0.429952 -0.566285 0.743191 0.617 Uiso 0.5 1 calc R U P . .
C2S C 0.500000 -0.4716(14) 0.750000 0.226(8) Uiso 1 2 d S . P . .
C3S C 0.5525(11) -0.4419(11) 0.7187(5) 0.262(6) Uiso 1 1 d . . . . .
H3SA H 0.583318 -0.472957 0.700014 0.314 Uiso 1 1 calc R U . . .
C4S C 0.5547(11) -0.3590(10) 0.7179(5) 0.261(6) Uiso 1 1 d . . . . .
H4SA H 0.586626 -0.328134 0.699508 0.313 Uiso 1 1 calc R U . . .
C5S C 0.500000 -0.3327(12) 0.750000 0.230(7) Uiso 1 2 d S . P . .
H5SA H 0.499997 -0.278416 0.749999 0.346 Uiso 1 2 calc R U 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
Mn O1 2.110(3) . ?
Mn O25R 2.130(2) 5_657 ?
Mn O11 2.143(3) . ?
Mn O2 2.144(3) . ?
Mn N2R 2.321(3) . ?
Mn N13R 2.369(2) . ?
O1 C2 1.254(5) . ?
C1 F2 1.158(12) . ?
C1 F1A 1.20(2) . ?
C1 F3A 1.222(17) . ?
C1 F3 1.29(2) . ?
C1 F1 1.43(2) . ?
C1 F2A 1.50(2) . ?
C1 C2 1.543(8) . ?
C2 C3 1.357(7) . ?
C3 C4 1.391(7) . ?
C4 O2 1.225(5) . ?
C4 C5 1.527(9) . ?
C5 F4A 1.06(3) . ?
C5 F5 1.318(18) . ?
C5 F6A 1.32(4) . ?
C5 F5A 1.35(2) . ?
C5 F6 1.37(4) . ?
C5 F4 1.50(2) . ?
F4A F6A 1.72(5) . ?
O11 C11 1.234(5) . ?
O12 C11 1.227(5) . ?
C11 C12 1.541(7) . ?
C12 F14 1.068(19) . ?
C12 F13 1.245(18) . ?
C12 F15A 1.291(18) . ?
C12 F13A 1.300(16) . ?
C12 F15 1.327(18) . ?
C12 F14A 1.499(16) . ?
F13 F15 1.51(3) . ?
N2R C11R 1.293(4) . ?
N2R C3R 1.41(2) . ?
N2R C3RA 1.63(2) . ?
C3R C4R 1.50(3) . ?
C3R C6R 1.64(3) . ?
C3R C5R 1.548(18) . ?
C6R C8R 1.50(4) . ?
C6R C7R 1.543(16) . ?
C6R N9R 1.540(12) . ?
C3RA C6RA 1.43(3) . ?
C3RA C4RA 1.54(3) . ?
C3RA C5RA 1.56(3) . ?
C6RA C7RA 1.32(3) . ?
C6RA C8RA 1.513(18) . ?
C6RA N9R 1.539(12) . ?
C7RA C8RA 1.99(3) . ?
N9R O10R 1.262(4) . ?
N9R C11R 1.362(5) . ?
C11R C12R 1.458(5) . ?
C12R N13R 1.297(4) . ?
C12R C15R 1.457(4) . ?
N13R O14R 1.350(3) . ?
C15R N24R 1.330(4) . ?
C15R N16R 1.349(4) . ?
N16R O17R 1.262(4) . ?
N16R C18R 1.508(4) . ?
C18R C19R 1.518(5) . ?
C18R C20R 1.534(6) . ?
C18R C21R 1.552(5) . ?
C21R N24R 1.509(4) . ?
C21R C23R 1.513(6) . ?
C21R C22R 1.518(5) . ?
N24R O25R 1.289(3) . ?
C1S C2S 1.30(3) . ?
C2S C3S 1.379(15) 2_656 ?
C2S C3S 1.379(15) . ?
C3S C4S 1.42(2) . ?
C4S C5S 1.398(15) . ?

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 Mn O25R 94.63(10) . 5_657 ?
O1 Mn O11 100.18(12) . . ?
O25R Mn O11 88.29(10) 5_657 . ?
O1 Mn O2 82.69(11) . . ?
O25R Mn O2 173.56(11) 5_657 . ?
O11 Mn O2 86.43(13) . . ?
O1 Mn N2R 97.91(12) . . ?
O25R Mn N2R 82.17(10) 5_657 . ?
O11 Mn N2R 160.15(11) . . ?
O2 Mn N2R 103.96(13) . . ?
O1 Mn N13R 166.37(11) . . ?
O25R Mn N13R 90.31(9) 5_657 . ?
O11 Mn N13R 92.64(10) . . ?
O2 Mn N13R 93.62(10) . . ?
N2R Mn N13R 70.16(10) . . ?
C2 O1 Mn 128.0(3) . . ?
F1A C1 F3A 116(2) . . ?
F2 C1 F3 113.7(14) . . ?
F2 C1 F1 99.3(13) . . ?
F3 C1 F1 106.7(17) . . ?
F1A C1 F2A 106(2) . . ?
F3A C1 F2A 103.2(12) . . ?
F2 C1 C2 118.8(9) . . ?
F1A C1 C2 109.2(11) . . ?
F3A C1 C2 115.3(8) . . ?
F3 C1 C2 108.4(11) . . ?
F1 C1 C2 108.9(9) . . ?
F2A C1 C2 105.5(10) . . ?
O1 C2 C3 128.5(4) . . ?
O1 C2 C1 112.4(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 121.9(4) . . ?
O2 C4 C3 128.5(5) . . ?
O2 C4 C5 114.4(4) . . ?
C3 C4 C5 117.0(5) . . ?
F4A C5 F6A 91(2) . . ?
F4A C5 F5A 115.6(17) . . ?
F6A C5 F5A 98.7(17) . . ?
F5 C5 F6 115(2) . . ?
F5 C5 F4 94.3(13) . . ?
F6 C5 F4 116.1(18) . . ?
F4A C5 C4 119.6(18) . . ?
F5 C5 C4 111.3(11) . . ?
F6A C5 C4 109.4(12) . . ?
F5A C5 C4 116.1(13) . . ?
F6 C5 C4 111.4(14) . . ?
F4 C5 C4 107.1(12) . . ?
C5 F4A F6A 50.3(16) . . ?
C5 F6A F4A 38.3(14) . . ?
C4 O2 Mn 126.8(3) . . ?
C11 O11 Mn 130.4(3) . . ?
O12 C11 O11 129.7(4) . . ?
O12 C11 C12 115.7(4) . . ?
O11 C11 C12 114.6(4) . . ?
F14 C12 F13 117.7(16) . . ?
F15A C12 F13A 135.6(9) . . ?
F14 C12 F15 115.4(18) . . ?
F13 C12 F15 72.0(13) . . ?
F15A C12 F14A 90.4(11) . . ?
F13A C12 F14A 94.2(11) . . ?
F14 C12 C11 116.5(11) . . ?
F13 C12 C11 116.8(10) . . ?
F15A C12 C11 107.4(9) . . ?
F13A C12 C11 112.5(8) . . ?
F15 C12 C11 110.2(11) . . ?
F14A C12 C11 108.9(8) . . ?
C12 F13 F15 56.5(10) . . ?
C12 F15 F13 51.5(10) . . ?
C11R N2R C3R 110.3(13) . . ?
C11R N2R C3RA 105.8(13) . . ?
C11R N2R Mn 113.5(2) . . ?
C3R N2R Mn 130.4(11) . . ?
C3RA N2R Mn 139.5(12) . . ?
N2R C3R C4R 113.9(19) . . ?
N2R C3R C6R 103.5(17) . . ?
C4R C3R C6R 109.4(13) . . ?
N2R C3R C5R 113.0(12) . . ?
C4R C3R C5R 109.6(19) . . ?
C6R C3R C5R 106.9(17) . . ?
C8R C6R C7R 97.6(18) . . ?
C8R C6R N9R 112.9(19) . . ?
C7R C6R N9R 109.5(8) . . ?
C8R C6R C3R 132.2(18) . . ?
C7R C6R C3R 110.4(12) . . ?
N9R C6R C3R 93.7(11) . . ?
C6RA C3RA C4RA 119.1(18) . . ?
C6RA C3RA N2R 100.8(19) . . ?
C4RA C3RA N2R 103.8(15) . . ?
C6RA C3RA C5RA 122(2) . . ?
C4RA C3RA C5RA 105(2) . . ?
N2R C3RA C5RA 102.5(14) . . ?
C3RA C6RA C7RA 126.6(19) . . ?
C3RA C6RA C8RA 115.8(13) . . ?
C7RA C6RA C8RA 89.2(17) . . ?
C3RA C6RA N9R 101.5(13) . . ?
C7RA C6RA N9R 113.6(14) . . ?
C8RA C6RA N9R 109.8(8) . . ?
C6RA C7RA C8RA 49.4(12) . . ?
C6RA C8RA C7RA 41.4(10) . . ?
O10R N9R C11R 125.7(3) . . ?
O10R N9R C6RA 125.1(6) . . ?
C11R N9R C6RA 107.0(6) . . ?
O10R N9R C6R 124.2(5) . . ?
C11R N9R C6R 108.3(6) . . ?
N2R C11R N9R 113.1(3) . . ?
N2R C11R C12R 123.0(3) . . ?
N9R C11R C12R 123.9(3) . . ?
N13R C12R C15R 123.0(3) . . ?
N13R C12R C11R 113.6(3) . . ?
C15R C12R C11R 123.1(3) . . ?
C12R N13R O14R 114.8(2) . . ?
C12R N13R Mn 117.6(2) . . ?
O14R N13R Mn 127.20(18) . . ?
N24R C15R N16R 110.2(3) . . ?
N24R C15R C12R 127.2(3) . . ?
N16R C15R C12R 122.5(3) . . ?
O17R N16R C15R 125.3(3) . . ?
O17R N16R C18R 123.6(3) . . ?
C15R N16R C18R 110.8(3) . . ?
N16R C18R C19R 109.8(3) . . ?
N16R C18R C20R 104.8(3) . . ?
C19R C18R C20R 110.8(3) . . ?
N16R C18R C21R 100.9(2) . . ?
C19R C18R C21R 115.5(3) . . ?
C20R C18R C21R 114.0(3) . . ?
N24R C21R C23R 105.5(3) . . ?
N24R C21R C22R 109.5(3) . . ?
C23R C21R C22R 111.2(4) . . ?
N24R C21R C18R 100.5(3) . . ?
C23R C21R C18R 114.2(3) . . ?
C22R C21R C18R 114.8(3) . . ?
O25R N24R C15R 125.4(2) . . ?
O25R N24R C21R 122.6(3) . . ?
C15R N24R C21R 111.2(3) . . ?
N24R O25R Mn 129.85(18) . 5_657 ?
C1S C2S C3S 111.7(13) . 2_656 ?
C1S C2S C3S 111.7(13) . . ?
C3S C2S C3S 137(3) 2_656 . ?
C2S C3S C4S 113.3(19) . . ?
C5S C4S C3S 107.2(17) . . ?
C4S C5S C4S 142(2) . 2_656 ?

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
_geom_hbond_publ_flag
O14R H14R O12 1.03(6) 1.49(6) 2.507(3) 170(5) . yes

_refine_diff_density_max         0.903
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.061

