# 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_222
_database_code_depnum_ccdc_archive 'CCDC 1972266'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 F12 Mn2 N8 O5 P2'
_chemical_formula_weight         1393.05

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'
P P 0.1023 0.0942 '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      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                   8.475(5)
_cell_length_b                   12.071(6)
_cell_length_c                   15.976(9)
_cell_angle_alpha                91.492(13)
_cell_angle_beta                 96.673(12)
_cell_angle_gamma                108.444(12)
_cell_volume                     1536.5(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9366
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9828
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5406
_reflns_number_gt                4484
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0529P)²+0.9812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0159(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5385
_refine_ls_number_parameters     416
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.154
_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 0.22308(5) 0.26033(3) 0.76976(2) 0.02021(15) Uani 1 1 d . . . . .
O1 O 0.1585(2) 0.30402(15) 0.66342(11) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.2935(2) 0.22041(14) 0.87610(10) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.4607(3) 0.37902(17) 0.76074(13) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.1698(3) 0.40615(18) 0.83708(14) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.1514 0.4605 0.7936 0.031 Uiso 1 1 calc R U . . .
N3 N -0.0525(3) 0.17848(18) 0.77830(14) 0.0274(5) Uani 1 1 d . . . . .
H3 H -0.0634 0.1250 0.8256 0.033 Uiso 1 1 calc R U . . .
N4 N 0.2096(3) 0.09234(17) 0.72503(13) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.2483(3) 0.3110(2) 0.59945(16) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.1564(3) 0.2812(2) 0.51740(17) 0.0291(6) Uani 1 1 d . . . . .
H2A H 0.0373 0.2570 0.5110 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2361(4) 0.2869(2) 0.44805(17) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.1720 0.2671 0.3938 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4135(4) 0.3217(2) 0.45509(17) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.4960(4) 0.3252(3) 0.38228(18) 0.0383(7) Uani 1 1 d . . . . .
H5 H 0.4314 0.3039 0.3282 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6663(4) 0.3586(3) 0.3889(2) 0.0437(8) Uani 1 1 d . . . . .
H6 H 0.7200 0.3613 0.3396 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7623(4) 0.3889(3) 0.4685(2) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.8811 0.4115 0.4728 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6874(4) 0.3865(2) 0.54029(19) 0.0351(7) Uani 1 1 d . . . . .
H8 H 0.7548 0.4070 0.5937 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5105(3) 0.3538(2) 0.53572(16) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.4240(3) 0.3497(2) 0.60888(16) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.5171(3) 0.3997(2) 0.68999(16) 0.0232(5) Uani 1 1 d . . . . .
H11 H 0.6281 0.4516 0.6908 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5586(3) 0.4521(2) 0.83599(16) 0.0265(6) Uani 1 1 d . . . . .
H12A H 0.6705 0.4989 0.8224 0.032 Uiso 1 1 calc R U . . .
H12B H 0.5749 0.4015 0.8817 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4672(4) 0.5345(2) 0.86610(17) 0.0306(6) Uani 1 1 d . . . . .
H13A H 0.5447 0.5920 0.9098 0.037 Uiso 1 1 calc R U . . .
H13B H 0.4417 0.5786 0.8178 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3060(4) 0.4761(2) 0.90197(17) 0.0304(6) Uani 1 1 d . . . . .
H14A H 0.3274 0.4245 0.9460 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2696 0.5368 0.9292 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0086(4) 0.3545(2) 0.87044(18) 0.0314(6) Uani 1 1 d . . . . .
H15A H -0.0342 0.4174 0.8887 0.038 Uiso 1 1 calc R U . . .
H15B H 0.0253 0.3100 0.9200 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1159(4) 0.2744(2) 0.80252(19) 0.0310(6) Uani 1 1 d . . . . .
H16A H -0.2256 0.2415 0.8235 0.037 Uiso 1 1 calc R U . . .
H16B H -0.1318 0.3187 0.7527 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1513(4) 0.1088(2) 0.70168(19) 0.0317(6) Uani 1 1 d . . . . .
H17A H -0.1389 0.1590 0.6533 0.038 Uiso 1 1 calc R U . . .
H17B H -0.2714 0.0813 0.7096 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0966(3) 0.0035(2) 0.68149(18) 0.0312(6) Uani 1 1 d . . . . .
H18A H -0.1787 -0.0464 0.6355 0.037 Uiso 1 1 calc R U . . .
H18B H -0.1017 -0.0428 0.7319 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0783(3) 0.0308(2) 0.65519(16) 0.0269(6) Uani 1 1 d . . . . .
H19A H 0.0960 -0.0431 0.6374 0.032 Uiso 1 1 calc R U . . .
H19B H 0.0871 0.0801 0.6063 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2977(3) 0.0345(2) 0.76217(15) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.2825 -0.0418 0.7385 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4178(3) 0.07605(19) 0.83693(15) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.5397(3) 0.0178(2) 0.86225(16) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.5489(3) -0.0816(2) 0.81540(17) 0.0264(6) Uani 1 1 d . . . . .
H23 H 0.4735 -0.1117 0.7652 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6656(4) -0.1341(2) 0.84228(18) 0.0309(6) Uani 1 1 d . . . . .
H24 H 0.6681 -0.2012 0.8107 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7810(4) -0.0916(2) 0.91486(19) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.8619 -0.1287 0.9320 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7758(3) 0.0040(2) 0.96078(18) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.8541 0.0335 1.0101 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6557(3) 0.0597(2) 0.93603(16) 0.0243(5) Uani 1 1 d . . . . .
C28 C 0.6446(3) 0.1550(2) 0.98663(16) 0.0267(6) Uani 1 1 d . . . . .
H28 H 0.7225 0.1839 1.0362 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5249(3) 0.2051(2) 0.96529(16) 0.0251(6) Uani 1 1 d . . . . .
H29 H 0.5181 0.2670 1.0012 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4090(3) 0.1674(2) 0.89041(15) 0.0209(5) Uani 1 1 d . . . . .
P1 P 0.02367(8) 0.68730(5) 0.79119(4) 0.02415(19) Uani 1 1 d . . . . .
F1 F 0.0767(2) 0.74392(14) 0.70532(10) 0.0360(4) Uani 1 1 d . . . . .
F2 F -0.1651(2) 0.68623(14) 0.76382(11) 0.0360(4) Uani 1 1 d . . . . .
F3 F -0.0288(2) 0.63078(15) 0.87713(11) 0.0408(4) Uani 1 1 d . . . . .
F4 F 0.2110(2) 0.68598(15) 0.81731(11) 0.0397(4) Uani 1 1 d . . . . .
F5 F 0.0708(2) 0.81508(13) 0.83632(11) 0.0372(4) Uani 1 1 d . . . . .
F6 F -0.0245(2) 0.55848(13) 0.74536(11) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.5686(9) 0.0016(7) 0.4729(4) 0.088(2) Uani 0.5 1 d D U P A -1
H3B H 0.4753 0.0035 0.5033 0.131 Uiso 0.5 1 d R U P A -1
C31 C 0.5674(14) 0.0630(9) 0.4061(6) 0.088(3) Uani 0.5 1 d D U P A -1
H31A H 0.6783 0.1217 0.4072 0.132 Uiso 0.5 1 d R U P A -1
H31B H 0.4825 0.1023 0.4069 0.132 Uiso 0.5 1 d R U P A -1
H31C H 0.5420 0.0111 0.3547 0.132 Uiso 0.5 1 d R U P A -1


_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 O2 1.8609(19) . ?
Mn1 O1 1.8649(19) . ?
Mn1 N1 2.093(2) . ?
Mn1 N4 2.096(2) . ?
Mn1 N2 2.231(2) . ?
Mn1 N3 2.252(3) . ?
O1 C1 1.333(3) . ?
O2 C30 1.332(3) . ?
N1 C11 1.278(3) . ?
N1 C12 1.470(3) . ?
N2 C14 1.477(3) . ?
N2 C15 1.479(4) . ?
N2 H2 1.0000 . ?
N3 C17 1.473(3) . ?
N3 C16 1.483(3) . ?
N3 H3 1.0000 . ?
N4 C20 1.283(3) . ?
N4 C19 1.477(3) . ?
C1 C10 1.401(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.356(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3A 0.9500 . ?
C4 C9 1.418(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.361(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.444(4) . ?
C10 C11 1.444(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.539(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.442(3) . ?
C20 H20 0.9500 . ?
C21 C30 1.403(3) . ?
C21 C22 1.449(3) . ?
C22 C27 1.413(4) . ?
C22 C23 1.426(3) . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(4) . ?
C28 C29 1.354(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(4) . ?
C29 H29 0.9500 . ?
P1 F5 1.5950(17) . ?
P1 F3 1.596(2) . ?
P1 F1 1.5966(19) . ?
P1 F4 1.5992(19) . ?
P1 F2 1.6049(18) . ?
P1 F6 1.6094(17) . ?
O3 C31 1.316(10) . ?
O3 H3B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 178.30(8) . . ?
O2 Mn1 N1 92.21(9) . . ?
O1 Mn1 N1 86.12(8) . . ?
O2 Mn1 N4 86.87(8) . . ?
O1 Mn1 N4 94.00(8) . . ?
N1 Mn1 N4 110.05(9) . . ?
O2 Mn1 N2 86.43(8) . . ?
O1 Mn1 N2 93.15(8) . . ?
N1 Mn1 N2 86.95(9) . . ?
N4 Mn1 N2 161.95(9) . . ?
O2 Mn1 N3 94.90(9) . . ?
O1 Mn1 N3 86.63(8) . . ?
N1 Mn1 N3 163.97(8) . . ?
N4 Mn1 N3 84.71(8) . . ?
N2 Mn1 N3 79.19(8) . . ?
C1 O1 Mn1 123.03(16) . . ?
C30 O2 Mn1 123.64(15) . . ?
C11 N1 C12 117.9(2) . . ?
C11 N1 Mn1 122.13(17) . . ?
C12 N1 Mn1 119.48(17) . . ?
C14 N2 C15 113.2(2) . . ?
C14 N2 Mn1 115.08(16) . . ?
C15 N2 Mn1 106.84(15) . . ?
C14 N2 H2 107.1 . . ?
C15 N2 H2 107.1 . . ?
Mn1 N2 H2 107.1 . . ?
C17 N3 C16 112.3(2) . . ?
C17 N3 Mn1 114.77(17) . . ?
C16 N3 Mn1 106.92(16) . . ?
C17 N3 H3 107.5 . . ?
C16 N3 H3 107.5 . . ?
Mn1 N3 H3 107.5 . . ?
C20 N4 C19 117.7(2) . . ?
C20 N4 Mn1 122.60(16) . . ?
C19 N4 Mn1 119.18(15) . . ?
O1 C1 C10 124.0(2) . . ?
O1 C1 C2 116.4(2) . . ?
C10 C1 C2 119.6(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C9 119.8(3) . . ?
C3 C4 C5 120.8(3) . . ?
C9 C4 C5 119.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.1(2) . . ?
C8 C9 C10 123.4(2) . . ?
C4 C9 C10 118.4(2) . . ?
C1 C10 C9 120.0(2) . . ?
C1 C10 C11 119.4(2) . . ?
C9 C10 C11 120.1(2) . . ?
N1 C11 C10 124.7(2) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N1 C12 C13 110.4(2) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 115.8(2) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 112.7(2) . . ?
N2 C14 H14A 109.1 . . ?
C13 C14 H14A 109.0 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C16 109.2(2) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 109.0(2) . . ?
N3 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N3 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C18 112.3(2) . . ?
N3 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 116.0(2) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 C18 111.4(2) . . ?
N4 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N4 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 125.1(2) . . ?
N4 C20 H20 117.4 . . ?
C21 C20 H20 117.4 . . ?
C30 C21 C20 120.2(2) . . ?
C30 C21 C22 118.8(2) . . ?
C20 C21 C22 120.8(2) . . ?
C27 C22 C23 117.5(2) . . ?
C27 C22 C21 119.8(2) . . ?
C23 C22 C21 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 C28 120.8(2) . . ?
C22 C27 C28 119.0(2) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
O2 C30 C21 123.4(2) . . ?
O2 C30 C29 116.9(2) . . ?
C21 C30 C29 119.7(2) . . ?
F5 P1 F3 90.13(10) . . ?
F5 P1 F1 89.83(10) . . ?
F3 P1 F1 179.84(10) . . ?
F5 P1 F4 90.70(9) . . ?
F3 P1 F4 90.12(10) . . ?
F1 P1 F4 89.72(10) . . ?
F5 P1 F2 90.44(9) . . ?
F3 P1 F2 90.05(10) . . ?
F1 P1 F2 90.11(10) . . ?
F4 P1 F2 178.85(9) . . ?
F5 P1 F6 179.73(10) . . ?
F3 P1 F6 89.99(10) . . ?
F1 P1 F6 90.04(10) . . ?
F4 P1 F6 89.54(9) . . ?
F2 P1 F6 89.32(9) . . ?
C31 O3 H3B 108.7 . . ?
O3 C31 H31A 108.7 . . ?
O3 C31 H31B 109.9 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.7 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1972267'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 F12 Mn2 N8 O5 P2'
_chemical_formula_weight         1393.05

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'
P P 0.1023 0.0942 '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      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                   8.4847(12)
_cell_length_b                   12.1212(19)
_cell_length_c                   16.144(2)
_cell_angle_alpha                92.470(4)
_cell_angle_beta                 96.645(4)
_cell_angle_gamma                107.930(4)
_cell_volume                     1563.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9364
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10392
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5511
_reflns_number_gt                4351
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0889P)²+0.7719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5447
_refine_ls_number_parameters     416
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.22603(6) 0.25754(4) 0.77198(3) 0.0326(2) Uani 1 1 d . . . . .
O1 O 0.1596(3) 0.2994(2) 0.66699(15) 0.0396(6) Uani 1 1 d . . . . .
O2 O 0.2978(3) 0.2190(2) 0.87681(15) 0.0382(6) Uani 1 1 d . . . . .
N1 N 0.4605(3) 0.3748(2) 0.76341(18) 0.0366(7) Uani 1 1 d . . . . .
N2 N 0.1728(4) 0.4035(3) 0.83941(19) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.1530 0.4554 0.7974 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0473(4) 0.1767(3) 0.7811(2) 0.0455(8) Uani 1 1 d . . . . .
H3 H -0.0561 0.1254 0.8268 0.055 Uiso 1 1 calc R U . . .
N4 N 0.2122(3) 0.0897(2) 0.72692(17) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.2469(4) 0.3077(3) 0.6029(2) 0.0356(8) Uani 1 1 d . . . . .
C2 C 0.1556(5) 0.2796(3) 0.5221(3) 0.0483(10) Uani 1 1 d . . . . .
H2A H 0.0394 0.2554 0.5162 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2331(5) 0.2872(4) 0.4531(2) 0.0520(10) Uani 1 1 d . . . . .
H3A H 0.1692 0.2689 0.4006 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4086(5) 0.3223(3) 0.4591(2) 0.0476(9) Uani 1 1 d . . . . .
C5 C 0.4886(7) 0.3280(4) 0.3872(3) 0.0634(12) Uani 1 1 d . . . . .
H5 H 0.4245 0.3087 0.3347 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6570(7) 0.3611(5) 0.3929(3) 0.0754(15) Uani 1 1 d . . . . .
H6 H 0.7082 0.3658 0.3447 0.091 Uiso 1 1 calc R U . . .
C7 C 0.7536(6) 0.3882(5) 0.4712(3) 0.0723(14) Uani 1 1 d . . . . .
H7 H 0.8694 0.4087 0.4750 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6805(5) 0.3849(4) 0.5431(3) 0.0588(11) Uani 1 1 d . . . . .
H8 H 0.7472 0.4044 0.5948 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5048(5) 0.3522(3) 0.5390(2) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.4216(4) 0.3465(3) 0.6122(2) 0.0376(8) Uani 1 1 d . . . . .
C11 C 0.5142(4) 0.3954(3) 0.6930(2) 0.0394(8) Uani 1 1 d . . . . .
H11 H 0.6221 0.4461 0.6940 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5568(5) 0.4488(3) 0.8378(2) 0.0446(9) Uani 1 1 d . . . . .
H12A H 0.6659 0.4936 0.8248 0.053 Uiso 1 1 calc R U . . .
H12B H 0.5732 0.4004 0.8821 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4673(5) 0.5312(3) 0.8676(3) 0.0511(10) Uani 1 1 d . . . . .
H13A H 0.5434 0.5876 0.9101 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4419 0.5735 0.8209 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3074(5) 0.4744(3) 0.9031(3) 0.0526(10) Uani 1 1 d . . . . .
H14A H 0.3293 0.4255 0.9462 0.063 Uiso 1 1 calc R U . . .
H14B H 0.2711 0.5343 0.9292 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0134(5) 0.3530(4) 0.8728(3) 0.0546(11) Uani 1 1 d . . . . .
H15A H -0.0290 0.4146 0.8907 0.066 Uiso 1 1 calc R U . . .
H15B H 0.0313 0.3109 0.9209 0.066 Uiso 1 1 calc R U . . .
C16 C -0.1108(5) 0.2721(3) 0.8061(3) 0.0528(11) Uani 1 1 d . . . . .
H16A H -0.2169 0.2403 0.8270 0.063 Uiso 1 1 calc R U . . .
H16B H -0.1286 0.3143 0.7580 0.063 Uiso 1 1 calc R U . . .
C17 C -0.1467(5) 0.1060(3) 0.7053(3) 0.0513(10) Uani 1 1 d . . . . .
H17A H -0.1367 0.1542 0.6585 0.062 Uiso 1 1 calc R U . . .
H17B H -0.2635 0.0792 0.7134 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0919(5) 0.0020(3) 0.6841(3) 0.0525(10) Uani 1 1 d . . . . .
H18A H -0.1724 -0.0468 0.6392 0.063 Uiso 1 1 calc R U . . .
H18B H -0.0960 -0.0430 0.7326 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0815(4) 0.0284(3) 0.6579(2) 0.0432(9) Uani 1 1 d . . . . .
H19A H 0.0991 -0.0438 0.6400 0.052 Uiso 1 1 calc R U . . .
H19B H 0.0891 0.0760 0.6108 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2997(4) 0.0322(3) 0.7635(2) 0.0341(8) Uani 1 1 d . . . . .
H20 H 0.2846 -0.0424 0.7402 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4199(4) 0.0736(3) 0.8380(2) 0.0304(7) Uani 1 1 d . . . . .
C22 C 0.5405(4) 0.0156(3) 0.8622(2) 0.0333(7) Uani 1 1 d . . . . .
C23 C 0.5503(5) -0.0834(3) 0.8155(2) 0.0414(9) Uani 1 1 d . . . . .
H23 H 0.4770 -0.1127 0.7665 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6659(5) -0.1363(4) 0.8415(3) 0.0520(10) Uani 1 1 d . . . . .
H24 H 0.6680 -0.2021 0.8105 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7807(5) -0.0940(4) 0.9134(3) 0.0564(11) Uani 1 1 d . . . . .
H25 H 0.8601 -0.1301 0.9297 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7747(5) 0.0007(4) 0.9592(3) 0.0500(10) Uani 1 1 d . . . . .
H26 H 0.8509 0.0292 1.0074 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6559(4) 0.0571(3) 0.9356(2) 0.0379(8) Uani 1 1 d . . . . .
C28 C 0.6448(5) 0.1520(3) 0.9858(2) 0.0433(9) Uani 1 1 d . . . . .
H28 H 0.7206 0.1800 1.0342 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5274(5) 0.2027(3) 0.9653(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.5217 0.2637 1.0006 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4119(4) 0.1655(3) 0.8911(2) 0.0337(8) Uani 1 1 d . . . . .
P1 P 0.02419(11) 0.68262(8) 0.78909(7) 0.0416(3) Uani 1 1 d . . . . .
F1 F 0.0754(3) 0.7371(2) 0.70428(16) 0.0680(7) Uani 1 1 d . . . . .
F2 F -0.1629(3) 0.6811(2) 0.76166(18) 0.0666(7) Uani 1 1 d . . . . .
F3 F -0.0258(4) 0.6298(2) 0.87361(17) 0.0762(8) Uani 1 1 d . . . . .
F4 F 0.2099(3) 0.6821(2) 0.81494(19) 0.0729(8) Uani 1 1 d . . . . .
F5 F 0.0702(3) 0.8104(2) 0.83324(17) 0.0676(7) Uani 1 1 d . . . . .
F6 F -0.0228(3) 0.5549(2) 0.74478(18) 0.0737(8) Uani 1 1 d . . . . .
O3 O 0.5620(18) -0.0068(16) 0.4764(8) 0.167(5) Uani 0.5 1 d D U P A -1
H3B H 0.4687 -0.0049 0.5068 0.250 Uiso 0.5 1 d R U P A -1
C31 C 0.581(3) 0.0707(19) 0.4212(15) 0.201(10) Uani 0.5 1 d D U P A -1
H31A H 0.6915 0.1295 0.4223 0.301 Uiso 0.5 1 d R U P A -1
H31B H 0.4957 0.1100 0.4220 0.301 Uiso 0.5 1 d R U P A -1
H31C H 0.5552 0.0189 0.3698 0.301 Uiso 0.5 1 d R U P A -1


_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 O2 1.860(2) . ?
Mn1 O1 1.865(2) . ?
Mn1 N1 2.082(3) . ?
Mn1 N4 2.095(3) . ?
Mn1 N2 2.227(3) . ?
Mn1 N3 2.247(3) . ?
O1 C1 1.330(4) . ?
O2 C30 1.326(4) . ?
N1 C11 1.279(5) . ?
N1 C12 1.464(4) . ?
N2 C14 1.466(5) . ?
N2 C15 1.477(5) . ?
N2 H2 0.9800 . ?
N3 C17 1.473(5) . ?
N3 C16 1.479(5) . ?
N3 H3 0.9800 . ?
N4 C20 1.280(4) . ?
N4 C19 1.469(4) . ?
C1 C10 1.398(5) . ?
C1 C2 1.408(5) . ?
C2 C3 1.350(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.408(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.405(6) . ?
C4 C9 1.413(5) . ?
C5 C6 1.351(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.439(5) . ?
C10 C11 1.442(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.511(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.497(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.445(5) . ?
C20 H20 0.9300 . ?
C21 C30 1.400(4) . ?
C21 C22 1.439(5) . ?
C22 C27 1.411(5) . ?
C22 C23 1.419(5) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(5) . ?
C28 C29 1.341(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.417(5) . ?
C29 H29 0.9300 . ?
P1 F3 1.579(3) . ?
P1 F4 1.584(2) . ?
P1 F6 1.589(2) . ?
P1 F5 1.589(2) . ?
P1 F2 1.592(2) . ?
P1 F1 1.593(3) . ?
O3 C31 1.310(16) . ?
O3 H3B 0.9832 . ?
C31 H31A 0.9876 . ?
C31 H31B 0.9790 . ?
C31 H31C 0.9804 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 178.45(11) . . ?
O2 Mn1 N1 92.28(11) . . ?
O1 Mn1 N1 86.19(11) . . ?
O2 Mn1 N4 86.75(10) . . ?
O1 Mn1 N4 93.98(11) . . ?
N1 Mn1 N4 110.52(11) . . ?
O2 Mn1 N2 86.57(11) . . ?
O1 Mn1 N2 93.14(11) . . ?
N1 Mn1 N2 86.72(11) . . ?
N4 Mn1 N2 161.74(11) . . ?
O2 Mn1 N3 94.62(12) . . ?
O1 Mn1 N3 86.81(11) . . ?
N1 Mn1 N3 163.92(11) . . ?
N4 Mn1 N3 84.40(11) . . ?
N2 Mn1 N3 79.23(11) . . ?
C1 O1 Mn1 124.2(2) . . ?
C30 O2 Mn1 124.3(2) . . ?
C11 N1 C12 118.1(3) . . ?
C11 N1 Mn1 121.9(2) . . ?
C12 N1 Mn1 119.4(2) . . ?
C14 N2 C15 113.0(3) . . ?
C14 N2 Mn1 115.6(2) . . ?
C15 N2 Mn1 106.8(2) . . ?
C14 N2 H2 107.0 . . ?
C15 N2 H2 107.0 . . ?
Mn1 N2 H2 107.0 . . ?
C17 N3 C16 112.5(3) . . ?
C17 N3 Mn1 114.8(2) . . ?
C16 N3 Mn1 106.9(2) . . ?
C17 N3 H3 107.4 . . ?
C16 N3 H3 107.4 . . ?
Mn1 N3 H3 107.4 . . ?
C20 N4 C19 117.7(3) . . ?
C20 N4 Mn1 122.5(2) . . ?
C19 N4 Mn1 119.2(2) . . ?
O1 C1 C10 123.3(3) . . ?
O1 C1 C2 117.1(3) . . ?
C10 C1 C2 119.6(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 C9 119.9(4) . . ?
C3 C4 C9 119.0(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C10 122.9(4) . . ?
C4 C9 C10 119.4(3) . . ?
C1 C10 C9 119.2(3) . . ?
C1 C10 C11 119.3(3) . . ?
C9 C10 C11 120.9(3) . . ?
N1 C11 C10 125.5(3) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 C13 111.1(3) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.5(3) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 112.8(3) . . ?
N2 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C16 109.2(3) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 109.4(3) . . ?
N3 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C18 112.6(3) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 116.1(3) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 C18 111.4(3) . . ?
N4 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N4 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 125.4(3) . . ?
N4 C20 H20 117.3 . . ?
C21 C20 H20 117.3 . . ?
C30 C21 C22 118.9(3) . . ?
C30 C21 C20 120.1(3) . . ?
C22 C21 C20 120.8(3) . . ?
C27 C22 C23 117.2(3) . . ?
C27 C22 C21 119.8(3) . . ?
C23 C22 C21 123.0(3) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 C28 121.3(3) . . ?
C22 C27 C28 118.8(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
O2 C30 C21 123.2(3) . . ?
O2 C30 C29 117.3(3) . . ?
C21 C30 C29 119.4(3) . . ?
F3 P1 F4 90.03(16) . . ?
F3 P1 F6 89.95(16) . . ?
F4 P1 F6 89.76(14) . . ?
F3 P1 F5 90.07(16) . . ?
F4 P1 F5 90.56(15) . . ?
F6 P1 F5 179.68(16) . . ?
F3 P1 F2 90.38(16) . . ?
F4 P1 F2 178.82(16) . . ?
F6 P1 F2 89.13(14) . . ?
F5 P1 F2 90.54(14) . . ?
F3 P1 F1 179.45(16) . . ?
F4 P1 F1 89.85(16) . . ?
F6 P1 F1 90.59(16) . . ?
F5 P1 F1 89.40(15) . . ?
F2 P1 F1 89.75(15) . . ?
C31 O3 H3B 109.1 . . ?
O3 C31 H31A 118.5 . . ?
O3 C31 H31B 110.6 . . ?
H31A C31 H31B 109.3 . . ?
O3 C31 H31C 99.5 . . ?
H31A C31 H31C 109.2 . . ?
H31B C31 H31C 109.1 . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_crystalclear
_database_code_depnum_ccdc_archive 'CCDC 863844'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Cl Mn N4 O6'
_chemical_formula_weight         634.99
_chemical_absolute_configuration ad

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   7.502(4)
_cell_length_b                   12.789(7)
_cell_length_c                   14.764(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1416.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9319
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      28.7

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11266
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.19
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3259
_reflns_number_gt                3019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(18)
_refine_ls_number_reflns         3240
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 1.0000 0.15332(2) 0.01085(10) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.5000 0.13241(5) 0.02267(16) Uani 1 2 d S . .
O1 O 0.66623(18) 0.88915(10) 0.15267(9) 0.0145(3) Uani 1 1 d . . .
C1 C 0.7295(3) 0.84898(17) 0.22924(14) 0.0153(4) Uani 1 1 d . . .
O2 O 0.5425(2) 0.58812(13) 0.07543(12) 0.0382(5) Uani 1 1 d . . .
C2 C 0.8636(3) 0.74888(18) 0.38672(15) 0.0191(4) Uani 1 1 d . . .
O3 O 0.3494(3) 0.52481(14) 0.18803(13) 0.0406(5) Uani 1 1 d . . .
C3 C 0.9206(3) 0.69826(19) 0.46711(15) 0.0244(5) Uani 1 1 d . . .
H3 H 0.9479 0.6258 0.4655 0.029 Uiso 1 1 calc R . .
C4 C 0.7726(3) 0.74017(17) 0.22874(15) 0.0197(5) Uani 1 1 d . . .
H4 H 0.7563 0.7006 0.1749 0.024 Uiso 1 1 calc R . .
C5 C 0.8367(3) 0.69255(18) 0.30412(15) 0.0221(5) Uani 1 1 d . . .
H5 H 0.8643 0.6201 0.3020 0.026 Uiso 1 1 calc R . .
C6 C 0.9369(3) 0.75158(19) 0.54656(16) 0.0266(5) Uani 1 1 d . . .
H6 H 0.9759 0.7162 0.5996 0.032 Uiso 1 1 calc R . .
C7 C 0.8962(3) 0.85841(19) 0.55031(15) 0.0243(5) Uani 1 1 d . . .
H7 H 0.9073 0.8954 0.6058 0.029 Uiso 1 1 calc R . .
C8 C 0.8398(3) 0.91003(18) 0.47279(14) 0.0203(5) Uani 1 1 d . . .
H8 H 0.8109 0.9823 0.4761 0.024 Uiso 1 1 calc R . .
C9 C 0.7600(3) 0.90835(16) 0.30770(13) 0.0142(4) Uani 1 1 d . . .
C10 C 0.8243(3) 0.85723(17) 0.38896(14) 0.0168(4) Uani 1 1 d . . .
C11 C 0.7488(3) 1.02084(16) 0.30261(12) 0.0144(4) Uani 1 1 d . . .
H11 H 0.8135 1.0603 0.3461 0.017 Uiso 1 1 calc R . .
N1 N 0.6571(2) 1.07180(13) 0.24307(11) 0.0134(4) Uani 1 1 d . . .
N2 N 0.6318(2) 1.07539(13) 0.04958(11) 0.0140(3) Uani 1 1 d . . .
H2 H 0.7401 1.0410 0.0420 0.017 Uiso 1 1 calc R . .
C12 C 0.5273(3) 1.05681(14) -0.03402(12) 0.0167(5) Uani 1 1 d . . .
H12 H 0.6005 1.0725 -0.0881 0.020 Uiso 1 1 calc R . .
H12A H 0.4205 1.1023 -0.0350 0.020 Uiso 1 1 calc R . .
C13 C 0.7898(3) 1.20743(17) 0.14349(14) 0.0192(5) Uani 1 1 d . . .
H13 H 0.8292 1.2813 0.1431 0.023 Uiso 1 1 calc R . .
H13A H 0.8975 1.1630 0.1391 0.023 Uiso 1 1 calc R . .
C14 C 0.6741(3) 1.18816(16) 0.06107(14) 0.0182(5) Uani 1 1 d . . .
H14 H 0.5617 1.2281 0.0673 0.022 Uiso 1 1 calc R . .
H14A H 0.7366 1.2138 0.0064 0.022 Uiso 1 1 calc R . .
C15 C 0.6966(3) 1.18485(16) 0.23371(14) 0.0161(5) Uani 1 1 d . . .
H15 H 0.7741 1.2076 0.2843 0.019 Uiso 1 1 calc R . .
H15A H 0.5842 1.2252 0.2370 0.019 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8881(15) . ?
Mn1 O1 1.8881(15) 2_675 ?
Mn1 N1 1.9971(18) . ?
Mn1 N1 1.9971(18) 2_675 ?
Mn1 N2 2.0625(18) 2_675 ?
Mn1 N2 2.0625(18) . ?
Cl1 O3 1.4320(19) 2_665 ?
Cl1 O3 1.4320(19) . ?
Cl1 O2 1.4420(17) 2_665 ?
Cl1 O2 1.4420(17) . ?
O1 C1 1.329(3) . ?
C1 C9 1.404(3) . ?
C1 C4 1.429(3) . ?
C2 C10 1.417(3) . ?
C2 C3 1.418(3) . ?
C2 C5 1.431(3) . ?
C3 C6 1.362(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.443(3) . ?
C9 C10 1.449(3) . ?
C11 N1 1.293(3) . ?
C11 H11 0.9500 . ?
N1 C15 1.482(3) . ?
N2 C12 1.481(3) . ?
N2 C14 1.486(3) . ?
N2 H2 0.9300 . ?
C12 C12 1.510(4) 2_675 ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.515(3) . ?
C13 C15 1.532(3) . ?
C13 H13 0.9900 . ?
C13 H13A 0.9900 . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 179.42(8) . 2_675 ?
O1 Mn1 N1 87.64(7) . . ?
O1 Mn1 N1 92.75(7) 2_675 . ?
O1 Mn1 N1 92.75(7) . 2_675 ?
O1 Mn1 N1 87.64(7) 2_675 2_675 ?
N1 Mn1 N1 96.87(10) . 2_675 ?
O1 Mn1 N2 87.82(7) . 2_675 ?
O1 Mn1 N2 91.75(7) 2_675 2_675 ?
N1 Mn1 N2 172.19(7) . 2_675 ?
N1 Mn1 N2 89.70(7) 2_675 2_675 ?
O1 Mn1 N2 91.75(7) . . ?
O1 Mn1 N2 87.82(7) 2_675 . ?
N1 Mn1 N2 89.70(7) . . ?
N1 Mn1 N2 172.19(7) 2_675 . ?
N2 Mn1 N2 84.09(10) 2_675 . ?
O3 Cl1 O3 110.02(17) 2_665 . ?
O3 Cl1 O2 109.62(10) 2_665 2_665 ?
O3 Cl1 O2 109.46(11) . 2_665 ?
O3 Cl1 O2 109.46(11) 2_665 . ?
O3 Cl1 O2 109.62(10) . . ?
O2 Cl1 O2 108.63(16) 2_665 . ?
C1 O1 Mn1 121.45(13) . . ?
O1 C1 C9 123.43(19) . . ?
O1 C1 C4 116.93(19) . . ?
C9 C1 C4 119.6(2) . . ?
C10 C2 C3 119.3(2) . . ?
C10 C2 C5 118.88(19) . . ?
C3 C2 C5 121.7(2) . . ?
C6 C3 C2 121.3(2) . . ?
C6 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C1 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C1 C4 H4 119.6 . . ?
C4 C5 C2 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C2 C5 H5 119.2 . . ?
C3 C6 C7 120.2(2) . . ?
C3 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C10 121.3(2) . . ?
C7 C8 H8 119.4 . . ?
C10 C8 H8 119.4 . . ?
C1 C9 C11 119.12(18) . . ?
C1 C9 C10 119.57(19) . . ?
C11 C9 C10 120.82(18) . . ?
C8 C10 C2 118.04(19) . . ?
C8 C10 C9 122.4(2) . . ?
C2 C10 C9 119.42(19) . . ?
N1 C11 C9 124.69(19) . . ?
N1 C11 H11 117.7 . . ?
C9 C11 H11 117.7 . . ?
C11 N1 C15 116.67(18) . . ?
C11 N1 Mn1 122.24(14) . . ?
C15 N1 Mn1 120.30(13) . . ?
C12 N2 C14 111.32(15) . . ?
C12 N2 Mn1 106.85(13) . . ?
C14 N2 Mn1 118.10(13) . . ?
C12 N2 H2 106.6 . . ?
C14 N2 H2 106.6 . . ?
Mn1 N2 H2 106.6 . . ?
N2 C12 C12 107.34(13) . 2_675 ?
N2 C12 H12 110.2 . . ?
C12 C12 H12 110.2 2_675 . ?
N2 C12 H12A 110.2 . . ?
C12 C12 H12A 110.2 2_675 . ?
H12 C12 H12A 108.5 . . ?
C14 C13 C15 113.99(18) . . ?
C14 C13 H13 108.8 . . ?
C15 C13 H13 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C15 C13 H13A 108.8 . . ?
H13 C13 H13A 107.7 . . ?
N2 C14 C13 111.82(17) . . ?
N2 C14 H14 109.3 . . ?
C13 C14 H14 109.3 . . ?
N2 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
H14 C14 H14A 107.9 . . ?
N1 C15 C13 110.87(17) . . ?
N1 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
N1 C15 H15A 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 O1 C1 179.13(16) 2_675 . . . ?
N1 Mn1 O1 C1 47.51(15) . . . . ?
N1 Mn1 O1 C1 -49.26(15) 2_675 . . . ?
N2 Mn1 O1 C1 -138.85(15) 2_675 . . . ?
N2 Mn1 O1 C1 137.13(15) . . . . ?
Mn1 O1 C1 C9 -34.0(3) . . . . ?
Mn1 O1 C1 C4 147.94(15) . . . . ?
C10 C2 C3 C6 0.6(3) . . . . ?
C5 C2 C3 C6 -176.6(2) . . . . ?
O1 C1 C4 C5 -179.5(2) . . . . ?
C9 C1 C4 C5 2.4(3) . . . . ?
C1 C4 C5 C2 0.0(3) . . . . ?
C10 C2 C5 C4 -0.9(3) . . . . ?
C3 C2 C5 C4 176.3(2) . . . . ?
C2 C3 C6 C7 0.3(3) . . . . ?
C3 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C10 -0.8(3) . . . . ?
O1 C1 C9 C11 -9.8(3) . . . . ?
C4 C1 C9 C11 168.21(19) . . . . ?
O1 C1 C9 C10 178.16(18) . . . . ?
C4 C1 C9 C10 -3.9(3) . . . . ?
C7 C8 C10 C2 1.7(3) . . . . ?
C7 C8 C10 C9 177.9(2) . . . . ?
C3 C2 C10 C8 -1.5(3) . . . . ?
C5 C2 C10 C8 175.7(2) . . . . ?
C3 C2 C10 C9 -177.84(19) . . . . ?
C5 C2 C10 C9 -0.7(3) . . . . ?
C1 C9 C10 C8 -173.1(2) . . . . ?
C11 C9 C10 C8 14.9(3) . . . . ?
C1 C9 C10 C2 3.0(3) . . . . ?
C11 C9 C10 C2 -168.93(19) . . . . ?
C1 C9 C11 N1 24.8(3) . . . . ?
C10 C9 C11 N1 -163.24(19) . . . . ?
C9 C11 N1 C15 -165.13(18) . . . . ?
C9 C11 N1 Mn1 4.7(3) . . . . ?
O1 Mn1 N1 C11 -33.50(16) . . . . ?
O1 Mn1 N1 C11 146.94(16) 2_675 . . . ?
N1 Mn1 N1 C11 58.99(14) 2_675 . . . ?
N2 Mn1 N1 C11 -88.0(5) 2_675 . . . ?
N2 Mn1 N1 C11 -125.26(16) . . . . ?
O1 Mn1 N1 C15 136.01(16) . . . . ?
O1 Mn1 N1 C15 -43.55(16) 2_675 . . . ?
N1 Mn1 N1 C15 -131.51(18) 2_675 . . . ?
N2 Mn1 N1 C15 81.5(6) 2_675 . . . ?
N2 Mn1 N1 C15 44.25(16) . . . . ?
O1 Mn1 N2 C12 103.06(13) . . . . ?
O1 Mn1 N2 C12 -76.55(13) 2_675 . . . ?
N1 Mn1 N2 C12 -169.31(13) . . . . ?
N1 Mn1 N2 C12 -22.0(6) 2_675 . . . ?
N2 Mn1 N2 C12 15.43(9) 2_675 . . . ?
O1 Mn1 N2 C14 -130.62(15) . . . . ?
O1 Mn1 N2 C14 49.77(15) 2_675 . . . ?
N1 Mn1 N2 C14 -42.99(15) . . . . ?
N1 Mn1 N2 C14 104.3(5) 2_675 . . . ?
N2 Mn1 N2 C14 141.76(18) 2_675 . . . ?
C14 N2 C12 C12 -173.4(2) . . . 2_675 ?
Mn1 N2 C12 C12 -43.2(2) . . . 2_675 ?
C12 N2 C14 C13 -176.79(17) . . . . ?
Mn1 N2 C14 C13 59.1(2) . . . . ?
C15 C13 C14 N2 -67.0(2) . . . . ?
C11 N1 C15 C13 109.9(2) . . . . ?
Mn1 N1 C15 C13 -60.2(2) . . . . ?
C14 C13 C15 N1 66.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1972269'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 As F6 Mn N4 O2'
_chemical_formula_weight         724.46

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0135(7)
_cell_length_b                   16.2305(12)
_cell_length_c                   23.8480(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.336(2)
_cell_angle_gamma                90
_cell_volume                     3060.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9347
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.63

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_T_max  0.7184
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21071
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5400
_reflns_number_gt                3899
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0777P)²+1.2521P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5396
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
O1 O 0.2358(4) 0.28900(16) 0.87468(14) 0.0579(7) Uani 1 1 d . . . . .
C1 C 0.1462(5) 0.3529(2) 0.88588(17) 0.0473(9) Uani 1 1 d . . . . .
C2 C 0.2081(6) 0.4316(2) 0.8745(2) 0.0638(12) Uani 1 1 d . . . . .
H1 H 0.3045 0.4356 0.8576 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1311(6) 0.5007(3) 0.8876(2) 0.0690(13) Uani 1 1 d . . . . .
H2 H 0.1771 0.5515 0.8804 0.083 Uiso 1 1 calc R U . . .
C4 C -0.0168(6) 0.4983(3) 0.91178(18) 0.0592(11) Uani 1 1 d . . . . .
C5 C -0.0968(7) 0.5712(3) 0.9259(2) 0.0789(15) Uani 1 1 d . . . . .
H3 H -0.0487 0.6219 0.9198 0.095 Uiso 1 1 calc R U . . .
C6 C -0.2404(9) 0.5690(5) 0.9479(3) 0.101(2) Uani 1 1 d . . . . .
H4 H -0.2914 0.6176 0.9571 0.121 Uiso 1 1 calc R U . . .
C7 C -0.3112(8) 0.4941(5) 0.9568(3) 0.108(2) Uani 1 1 d . . . . .
H5 H -0.4122 0.4927 0.9712 0.129 Uiso 1 1 calc R U . . .
C8 C -0.2378(7) 0.4210(4) 0.9449(2) 0.0836(15) Uani 1 1 d . . . . .
H6 H -0.2890 0.3713 0.9516 0.100 Uiso 1 1 calc R U . . .
C9 C -0.0861(5) 0.4209(3) 0.92284(17) 0.0558(11) Uani 1 1 d . . . . .
C10 C 0.0015(5) 0.3472(2) 0.91097(16) 0.0471(9) Uani 1 1 d . . . . .
C11 C -0.0405(5) 0.2698(3) 0.93424(18) 0.0540(10) Uani 1 1 d . . . . .
H7 H -0.1132 0.2715 0.9609 0.065 Uiso 1 1 calc R U . . .
N1 N 0.0120(4) 0.1988(2) 0.92200(14) 0.0523(8) Uani 1 1 d . . . . .
C12 C -0.0145(6) 0.1301(3) 0.96026(18) 0.0644(12) Uani 1 1 d . . . . .
H8 H -0.0497 0.0814 0.9378 0.077 Uiso 1 1 calc R U . . .
H9 H -0.1039 0.1444 0.9815 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1448(7) 0.1114(3) 1.0010(2) 0.0778(16) Uani 1 1 d . . . . .
H10 H 0.1174 0.0727 1.0291 0.093 Uiso 1 1 calc R U . . .
H11 H 0.1831 0.1619 1.0208 0.093 Uiso 1 1 calc R U . . .
C14 C 0.2887(7) 0.0766(3) 0.9751(2) 0.0763(16) Uani 1 1 d . . . . .
H12 H 0.3796 0.0611 1.0053 0.092 Uiso 1 1 calc R U . . .
H13 H 0.2506 0.0271 0.9541 0.092 Uiso 1 1 calc R U . . .
N2 N 0.3548(5) 0.1354(2) 0.93654(17) 0.0612(11) Uani 1 1 d . . . . .
H14 H 0.393(5) 0.170(2) 0.9554(17) 0.039(11) Uiso 1 1 d . . . . .
C15 C 0.5002(6) 0.1031(3) 0.9134(2) 0.0764(15) Uani 1 1 d . . . . .
H15 H 0.4737 0.0492 0.8969 0.092 Uiso 1 1 calc R U . . .
H16 H 0.5966 0.0977 0.9435 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5419(6) 0.1613(3) 0.8688(2) 0.0747(14) Uani 1 1 d . . . . .
H17 H 0.5686 0.2152 0.8856 0.090 Uiso 1 1 calc R U . . .
H18 H 0.6402 0.1414 0.8540 0.090 Uiso 1 1 calc R U . . .
N3 N 0.3985(5) 0.1681(3) 0.82261(18) 0.0625(10) Uani 1 1 d . . . . .
H19 H 0.384(5) 0.126(3) 0.8060(18) 0.053(13) Uiso 1 1 d . . . . .
C17 C 0.4183(7) 0.2317(3) 0.7809(2) 0.0760(14) Uani 1 1 d . . . . .
H20 H 0.5239 0.2227 0.7669 0.091 Uiso 1 1 calc R U . . .
H21 H 0.4249 0.2851 0.7994 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2759(7) 0.2329(3) 0.7314(2) 0.0795(16) Uani 1 1 d . . . . .
H22 H 0.2648 0.1780 0.7150 0.095 Uiso 1 1 calc R U . . .
H23 H 0.3069 0.2696 0.7027 0.095 Uiso 1 1 calc R U . . .
C19 C 0.1022(6) 0.2596(3) 0.7444(2) 0.0704(13) Uani 1 1 d . . . . .
H24 H 0.1122 0.3124 0.7637 0.084 Uiso 1 1 calc R U . . .
H25 H 0.0234 0.2657 0.7092 0.084 Uiso 1 1 calc R U . . .
N4 N 0.0387(5) 0.1976(2) 0.78046(16) 0.0555(9) Uani 1 1 d . . . . .
C20 C -0.0772(6) 0.1491(3) 0.75714(18) 0.0574(11) Uani 1 1 d . . . . .
H26 H -0.1276 0.1610 0.7201 0.069 Uiso 1 1 calc R U . . .
C21 C -0.1363(5) 0.0774(2) 0.78365(16) 0.0487(10) Uani 1 1 d . . . . .
C22 C -0.2978(6) 0.0406(3) 0.76235(16) 0.0548(11) Uani 1 1 d . . . . .
C23 C -0.4101(6) 0.0707(3) 0.71440(19) 0.0667(13) Uani 1 1 d . . . . .
H27 H -0.3784 0.1158 0.6944 0.080 Uiso 1 1 calc R U . . .
C24 C -0.5640(7) 0.0344(4) 0.6973(2) 0.0847(17) Uani 1 1 d . . . . .
H28 H -0.6346 0.0544 0.6653 0.102 Uiso 1 1 calc R U . . .
C25 C -0.6157(8) -0.0312(4) 0.7265(3) 0.0973(19) Uani 1 1 d . . . . .
H29 H -0.7215 -0.0546 0.7147 0.117 Uiso 1 1 calc R U . . .
C26 C -0.5154(8) -0.0613(3) 0.7717(3) 0.0858(16) Uani 1 1 d . . . . .
H30 H -0.5527 -0.1053 0.7914 0.103 Uiso 1 1 calc R U . . .
C27 C -0.3533(6) -0.0280(3) 0.79032(19) 0.0648(13) Uani 1 1 d . . . . .
C28 C -0.2437(7) -0.0633(3) 0.83564(19) 0.0768(16) Uani 1 1 d . . . . .
H31 H -0.2794 -0.1087 0.8543 0.092 Uiso 1 1 calc R U . . .
C29 C -0.0864(7) -0.0325(2) 0.85274(18) 0.0690(14) Uani 1 1 d . . . . .
H32 H -0.0124 -0.0600 0.8807 0.083 Uiso 1 1 calc R U . . .
C30 C -0.0332(6) 0.0405(2) 0.82876(16) 0.0532(11) Uani 1 1 d . . . . .
O2 O 0.1180(4) 0.06908(15) 0.85131(12) 0.0591(8) Uani 1 1 d . . . . .
Mn1 Mn 0.17145(8) 0.17968(3) 0.86317(3) 0.0484(2) Uani 1 1 d . . . . .
As1 As 0.65899(7) 0.22365(3) 0.08641(2) 0.0645(2) Uani 1 1 d . . . . .
F1 F 0.6169(6) 0.2377(3) 0.01476(15) 0.1288(15) Uani 1 1 d . . . . .
F2 F 0.4523(5) 0.2155(3) 0.0872(2) 0.1414(16) Uani 1 1 d . . . . .
F3 F 0.7005(6) 0.2127(3) 0.15780(16) 0.1551(19) Uani 1 1 d . . . . .
F4 F 0.6643(7) 0.1238(2) 0.0757(2) 0.178(2) Uani 1 1 d . . . . .
F5 F 0.8658(5) 0.2323(4) 0.0842(2) 0.1577(19) Uani 1 1 d . . . . .
F6 F 0.6503(7) 0.3258(2) 0.0951(2) 0.166(2) 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
O1 C1 1.313(5) . ?
O1 Mn1 1.856(3) . ?
C1 C10 1.391(5) . ?
C1 C2 1.413(5) . ?
C2 C3 1.341(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.401(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.412(6) . ?
C4 C9 1.416(6) . ?
C5 C6 1.341(8) . ?
C5 H3 0.9300 . ?
C6 C7 1.373(9) . ?
C6 H4 0.9300 . ?
C7 C8 1.373(8) . ?
C7 H5 0.9300 . ?
C8 C9 1.401(6) . ?
C8 H6 0.9300 . ?
C9 C10 1.437(6) . ?
C10 C11 1.436(5) . ?
C11 N1 1.276(5) . ?
C11 H7 0.9300 . ?
N1 C12 1.478(5) . ?
N1 Mn1 2.069(4) . ?
C12 C13 1.504(7) . ?
C12 H8 0.9700 . ?
C12 H9 0.9700 . ?
C13 C14 1.504(7) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C14 N2 1.482(6) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
N2 C15 1.465(6) . ?
N2 Mn1 2.214(4) . ?
N2 H14 0.76(4) . ?
C15 C16 1.499(7) . ?
C15 H15 0.9700 . ?
C15 H16 0.9700 . ?
C16 N3 1.462(6) . ?
C16 H17 0.9700 . ?
C16 H18 0.9700 . ?
N3 C17 1.461(6) . ?
N3 Mn1 2.203(4) . ?
N3 H19 0.79(4) . ?
C17 C18 1.503(8) . ?
C17 H20 0.9700 . ?
C17 H21 0.9700 . ?
C18 C19 1.537(7) . ?
C18 H22 0.9700 . ?
C18 H23 0.9700 . ?
C19 N4 1.467(5) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
N4 C20 1.274(6) . ?
N4 Mn1 2.104(4) . ?
C20 C21 1.441(6) . ?
C20 H26 0.9300 . ?
C21 C30 1.381(5) . ?
C21 C22 1.441(6) . ?
C22 C27 1.407(6) . ?
C22 C23 1.422(6) . ?
C23 C24 1.369(7) . ?
C23 H27 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H28 0.9300 . ?
C25 C26 1.329(8) . ?
C25 H29 0.9300 . ?
C26 C27 1.411(7) . ?
C26 H30 0.9300 . ?
C27 C28 1.400(6) . ?
C28 C29 1.355(7) . ?
C28 H31 0.9300 . ?
C29 C30 1.412(6) . ?
C29 H32 0.9300 . ?
C30 O2 1.327(5) . ?
O2 Mn1 1.857(3) . ?
As1 F4 1.643(4) . ?
As1 F2 1.664(4) . ?
As1 F5 1.673(4) . ?
As1 F6 1.674(4) . ?
As1 F3 1.690(4) . ?
As1 F1 1.702(4) . ?

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
C1 O1 Mn1 129.6(3) . . ?
O1 C1 C10 123.9(4) . . ?
O1 C1 C2 117.0(4) . . ?
C10 C1 C2 119.0(4) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H1 119.2 . . ?
C1 C2 H1 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H2 119.2 . . ?
C4 C3 H2 119.2 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 C9 119.0(4) . . ?
C5 C4 C9 119.5(5) . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H3 119.3 . . ?
C4 C5 H3 119.3 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H4 120.5 . . ?
C7 C6 H4 120.5 . . ?
C6 C7 C8 122.2(6) . . ?
C6 C7 H5 118.9 . . ?
C8 C7 H5 118.9 . . ?
C7 C8 C9 120.3(6) . . ?
C7 C8 H6 119.8 . . ?
C9 C8 H6 119.8 . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C10 123.8(4) . . ?
C4 C9 C10 118.9(4) . . ?
C1 C10 C11 119.2(4) . . ?
C1 C10 C9 119.8(4) . . ?
C11 C10 C9 120.0(4) . . ?
N1 C11 C10 126.5(4) . . ?
N1 C11 H7 116.7 . . ?
C10 C11 H7 116.7 . . ?
C11 N1 C12 117.0(4) . . ?
C11 N1 Mn1 123.6(3) . . ?
C12 N1 Mn1 118.1(3) . . ?
N1 C12 C13 111.0(4) . . ?
N1 C12 H8 109.4 . . ?
C13 C12 H8 109.4 . . ?
N1 C12 H9 109.4 . . ?
C13 C12 H9 109.4 . . ?
H8 C12 H9 108.0 . . ?
C12 C13 C14 115.9(4) . . ?
C12 C13 H10 108.3 . . ?
C14 C13 H10 108.3 . . ?
C12 C13 H11 108.3 . . ?
C14 C13 H11 108.3 . . ?
H10 C13 H11 107.4 . . ?
N2 C14 C13 112.8(4) . . ?
N2 C14 H12 109.0 . . ?
C13 C14 H12 109.0 . . ?
N2 C14 H13 109.0 . . ?
C13 C14 H13 109.0 . . ?
H12 C14 H13 107.8 . . ?
C15 N2 C14 113.0(4) . . ?
C15 N2 Mn1 106.5(3) . . ?
C14 N2 Mn1 116.2(3) . . ?
C15 N2 H14 103(3) . . ?
C14 N2 H14 105(3) . . ?
Mn1 N2 H14 112(3) . . ?
N2 C15 C16 108.9(4) . . ?
N2 C15 H15 109.9 . . ?
C16 C15 H15 109.9 . . ?
N2 C15 H16 109.9 . . ?
C16 C15 H16 109.9 . . ?
H15 C15 H16 108.3 . . ?
N3 C16 C15 110.1(4) . . ?
N3 C16 H17 109.6 . . ?
C15 C16 H17 109.6 . . ?
N3 C16 H18 109.6 . . ?
C15 C16 H18 109.6 . . ?
H17 C16 H18 108.1 . . ?
C17 N3 C16 114.1(4) . . ?
C17 N3 Mn1 115.3(3) . . ?
C16 N3 Mn1 106.2(3) . . ?
C17 N3 H19 107(3) . . ?
C16 N3 H19 110(3) . . ?
Mn1 N3 H19 103(3) . . ?
N3 C17 C18 113.0(4) . . ?
N3 C17 H20 109.0 . . ?
C18 C17 H20 109.0 . . ?
N3 C17 H21 109.0 . . ?
C18 C17 H21 109.0 . . ?
H20 C17 H21 107.8 . . ?
C17 C18 C19 116.2(5) . . ?
C17 C18 H22 108.2 . . ?
C19 C18 H22 108.2 . . ?
C17 C18 H23 108.2 . . ?
C19 C18 H23 108.2 . . ?
H22 C18 H23 107.4 . . ?
N4 C19 C18 109.7(4) . . ?
N4 C19 H24 109.7 . . ?
C18 C19 H24 109.7 . . ?
N4 C19 H25 109.7 . . ?
C18 C19 H25 109.7 . . ?
H24 C19 H25 108.2 . . ?
C20 N4 C19 117.7(4) . . ?
C20 N4 Mn1 123.1(3) . . ?
C19 N4 Mn1 118.3(3) . . ?
N4 C20 C21 125.1(4) . . ?
N4 C20 H26 117.4 . . ?
C21 C20 H26 117.4 . . ?
C30 C21 C22 119.0(4) . . ?
C30 C21 C20 119.6(4) . . ?
C22 C21 C20 121.3(4) . . ?
C27 C22 C23 116.5(4) . . ?
C27 C22 C21 119.7(4) . . ?
C23 C22 C21 123.8(4) . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H27 119.5 . . ?
C22 C23 H27 119.5 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H28 119.5 . . ?
C25 C24 H28 119.5 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H29 119.8 . . ?
C24 C25 H29 119.8 . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H30 119.3 . . ?
C27 C26 H30 119.3 . . ?
C28 C27 C22 118.9(4) . . ?
C28 C27 C26 121.1(5) . . ?
C22 C27 C26 120.0(5) . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H31 119.4 . . ?
C27 C28 H31 119.4 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H32 119.5 . . ?
C30 C29 H32 119.5 . . ?
O2 C30 C21 123.8(4) . . ?
O2 C30 C29 116.4(4) . . ?
C21 C30 C29 119.8(4) . . ?
C30 O2 Mn1 124.9(2) . . ?
O1 Mn1 O2 177.18(14) . . ?
O1 Mn1 N1 86.76(13) . . ?
O2 Mn1 N1 95.50(14) . . ?
O1 Mn1 N4 95.32(14) . . ?
O2 Mn1 N4 85.51(13) . . ?
N1 Mn1 N4 109.95(14) . . ?
O1 Mn1 N3 85.24(14) . . ?
O2 Mn1 N3 92.13(15) . . ?
N1 Mn1 N3 162.88(15) . . ?
N4 Mn1 N3 85.88(15) . . ?
O1 Mn1 N2 93.49(15) . . ?
O2 Mn1 N2 85.03(13) . . ?
N1 Mn1 N2 85.21(15) . . ?
N4 Mn1 N2 162.84(15) . . ?
N3 Mn1 N2 80.20(16) . . ?
F4 As1 F2 88.5(3) . . ?
F4 As1 F5 91.6(3) . . ?
F2 As1 F5 178.9(2) . . ?
F4 As1 F6 178.1(3) . . ?
F2 As1 F6 90.9(3) . . ?
F5 As1 F6 88.9(3) . . ?
F4 As1 F3 92.7(3) . . ?
F2 As1 F3 90.8(2) . . ?
F5 As1 F3 90.3(3) . . ?
F6 As1 F3 89.1(3) . . ?
F4 As1 F1 89.0(2) . . ?
F2 As1 F1 89.2(2) . . ?
F5 As1 F1 89.6(2) . . ?
F6 As1 F1 89.2(2) . . ?
F3 As1 F1 178.3(2) . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_111_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1972271'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H96 As3 F18 Mn3 N12 O6'
_chemical_formula_weight         2173.36

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'
As As 0.0499 2.0058 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.883(3)
_cell_length_b                   48.72(2)
_cell_length_c                   22.888(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.105(12)
_cell_angle_gamma                90
_cell_volume                     8680(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9386
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.667
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_T_max  0.7054
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50725
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             15305
_reflns_number_gt                11583
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0336P)²+10.0858P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14755
_refine_ls_number_parameters     1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 -0.11704(7) 0.22453(2) 0.13499(2) 0.01315(13) Uani 1 1 d . . . . .
O1 O -0.0572(3) 0.18785(5) 0.14219(11) 0.0144(6) Uani 1 1 d . . . . .
C1 C 0.0947(5) 0.17788(8) 0.16568(16) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.1508(5) 0.15459(8) 0.13861(16) 0.0186(9) Uani 1 1 d . . . . .
H1 H 0.0760 0.1458 0.1076 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3106(5) 0.14445(8) 0.15613(16) 0.0191(9) Uani 1 1 d . . . . .
H2 H 0.3497 0.1295 0.1350 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4212(5) 0.15567(8) 0.20558(16) 0.0186(9) Uani 1 1 d . . . . .
C5 C 0.5846(5) 0.14448(9) 0.22458(18) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.6259 0.1302 0.2022 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6848(5) 0.15374(9) 0.27461(18) 0.0250(10) Uani 1 1 d . . . . .
H4 H 0.7954 0.1461 0.2871 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6239(5) 0.17439(9) 0.30712(18) 0.0245(10) Uani 1 1 d . . . . .
H5 H 0.6916 0.1803 0.3430 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4687(5) 0.18648(8) 0.28868(16) 0.0178(9) Uani 1 1 d . . . . .
H6 H 0.4321 0.2011 0.3111 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3615(5) 0.17755(8) 0.23678(16) 0.0154(8) Uani 1 1 d . . . . .
C10 C 0.1980(5) 0.19008(8) 0.21364(16) 0.0141(8) Uani 1 1 d . . . . .
C11 C 0.1366(5) 0.21370(8) 0.24127(18) 0.0180(9) Uani 1 1 d . . . . .
H7 H 0.1866 0.2178 0.2808 0.022 Uiso 1 1 calc R U . . .
N1 N 0.0177(4) 0.22973(7) 0.21558(15) 0.0195(8) Uani 1 1 d . . . . .
C12 C -0.0496(5) 0.24960(9) 0.25443(18) 0.0235(10) Uani 1 1 d . . . . .
H8 H -0.0703 0.2674 0.2339 0.028 Uiso 1 1 calc R U . . .
H9 H 0.0353 0.2525 0.2907 0.028 Uiso 1 1 calc R U . . .
C13 C -0.2176(5) 0.23867(8) 0.27091(17) 0.0206(9) Uani 1 1 d . . . . .
H10 H -0.1973 0.2200 0.2874 0.025 Uiso 1 1 calc R U . . .
H11 H -0.2514 0.2505 0.3024 0.025 Uiso 1 1 calc R U . . .
C14 C -0.3652(4) 0.23763(8) 0.21958(17) 0.0165(8) Uani 1 1 d . . . . .
H12 H -0.4721 0.2326 0.2346 0.020 Uiso 1 1 calc R U . . .
H13 H -0.3817 0.2561 0.2013 0.020 Uiso 1 1 calc R U . . .
N2 N -0.3339(4) 0.21770(7) 0.17449(14) 0.0139(7) Uani 1 1 d . . . . .
H14 H -0.318(5) 0.2042(8) 0.1898(16) 0.006(11) Uiso 1 1 d . . . . .
C15 C -0.4801(4) 0.21544(8) 0.12588(16) 0.0138(8) Uani 1 1 d . . . . .
H15 H -0.5158 0.2339 0.1107 0.017 Uiso 1 1 calc R U . . .
H16 H -0.5789 0.2067 0.1404 0.017 Uiso 1 1 calc R U . . .
C16 C -0.4263(4) 0.19845(8) 0.07732(16) 0.0158(8) Uani 1 1 d . . . . .
H17 H -0.3943 0.1797 0.0919 0.019 Uiso 1 1 calc R U . . .
H18 H -0.5221 0.1970 0.0438 0.019 Uiso 1 1 calc R U . . .
N3 N -0.2771(4) 0.21217(6) 0.05788(13) 0.0125(7) Uani 1 1 d . . . . .
H19 H -0.3208 0.2292 0.0361 0.015 Uiso 1 1 calc R U . . .
C17 C -0.2008(5) 0.19478(8) 0.01600(16) 0.0158(8) Uani 1 1 d . . . . .
H20 H -0.2890 0.1908 -0.0188 0.019 Uiso 1 1 calc R U . . .
H21 H -0.1643 0.1771 0.0353 0.019 Uiso 1 1 calc R U . . .
C18 C -0.0485(5) 0.20824(8) -0.00444(16) 0.0168(8) Uani 1 1 d . . . . .
H22 H -0.0866 0.2258 -0.0240 0.020 Uiso 1 1 calc R U . . .
H23 H -0.0086 0.1963 -0.0345 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1030(5) 0.21398(8) 0.04427(16) 0.0155(8) Uani 1 1 d . . . . .
H24 H 0.1379 0.1968 0.0659 0.019 Uiso 1 1 calc R U . . .
H25 H 0.2018 0.2207 0.0264 0.019 Uiso 1 1 calc R U . . .
N4 N 0.0570(4) 0.23440(6) 0.08521(13) 0.0138(7) Uani 1 1 d . . . . .
C20 C 0.1074(4) 0.25920(8) 0.07670(16) 0.0146(8) Uani 1 1 d . . . . .
H26 H 0.1962 0.2613 0.0534 0.018 Uiso 1 1 calc R U . . .
C21 C 0.0421(5) 0.28358(8) 0.09904(15) 0.0137(8) Uani 1 1 d . . . . .
C22 C 0.1217(5) 0.30958(8) 0.09059(16) 0.0145(8) Uani 1 1 d . . . . .
C23 C 0.2835(5) 0.31217(8) 0.07355(17) 0.0198(9) Uani 1 1 d . . . . .
H27 H 0.3481 0.2961 0.0685 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3510(5) 0.33742(9) 0.06400(17) 0.0224(9) Uani 1 1 d . . . . .
H28 H 0.4620 0.3386 0.0529 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2585(5) 0.36126(9) 0.07036(17) 0.0221(9) Uani 1 1 d . . . . .
H29 H 0.3037 0.3787 0.0622 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1027(5) 0.35935(8) 0.08839(16) 0.0200(9) Uani 1 1 d . . . . .
H30 H 0.0406 0.3756 0.0936 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0318(5) 0.33386(8) 0.09941(16) 0.0159(8) Uani 1 1 d . . . . .
C28 C -0.1291(5) 0.33190(8) 0.11837(17) 0.0188(9) Uani 1 1 d . . . . .
H31 H -0.1897 0.3483 0.1239 0.023 Uiso 1 1 calc R U . . .
C29 C -0.2001(5) 0.30777(8) 0.12890(17) 0.0188(9) Uani 1 1 d . . . . .
H32 H -0.3071 0.3073 0.1430 0.023 Uiso 1 1 calc R U . . .
C30 C -0.1154(5) 0.28305(8) 0.11894(15) 0.0144(8) Uani 1 1 d . . . . .
O2 O -0.1986(3) 0.26017(5) 0.12590(11) 0.0171(6) Uani 1 1 d . . . . .
Mn2 Mn 0.19905(7) 0.43705(2) 0.87511(2) 0.01273(13) Uani 1 1 d . . . . .
O3 O 0.1381(3) 0.47311(5) 0.85655(11) 0.0156(6) Uani 1 1 d . . . . .
C31 C -0.0151(5) 0.48135(8) 0.83108(16) 0.0167(8) Uani 1 1 d . . . . .
C32 C -0.0753(5) 0.50650(8) 0.84959(16) 0.0201(9) Uani 1 1 d . . . . .
H33 H -0.0012 0.5177 0.8765 0.024 Uiso 1 1 calc R U . . .
C33 C -0.2371(5) 0.51506(9) 0.82977(18) 0.0258(10) Uani 1 1 d . . . . .
H34 H -0.2786 0.5312 0.8461 0.031 Uiso 1 1 calc R U . . .
C34 C -0.3459(5) 0.50057(9) 0.78531(18) 0.0230(9) Uani 1 1 d . . . . .
C35 C -0.5130(5) 0.51012(10) 0.7630(2) 0.0312(11) Uani 1 1 d . . . . .
H35 H -0.5577 0.5256 0.7806 0.037 Uiso 1 1 calc R U . . .
C36 C -0.6103(6) 0.49725(11) 0.7166(2) 0.0368(12) Uani 1 1 d . . . . .
H36 H -0.7218 0.5040 0.7016 0.044 Uiso 1 1 calc R U . . .
C37 C -0.5469(5) 0.47435(10) 0.69138(19) 0.0318(11) Uani 1 1 d . . . . .
H37 H -0.6143 0.4658 0.6582 0.038 Uiso 1 1 calc R U . . .
C38 C -0.3891(5) 0.46384(9) 0.71336(17) 0.0234(10) Uani 1 1 d . . . . .
H38 H -0.3499 0.4477 0.6963 0.028 Uiso 1 1 calc R U . . .
C39 C -0.2835(5) 0.47669(8) 0.76132(16) 0.0190(9) Uani 1 1 d . . . . .
C40 C -0.1182(5) 0.46594(8) 0.78795(16) 0.0149(8) Uani 1 1 d . . . . .
C41 C -0.0553(5) 0.44093(8) 0.76807(17) 0.0176(9) Uani 1 1 d . . . . .
H39 H -0.1058 0.4344 0.7302 0.021 Uiso 1 1 calc R U . . .
N5 N 0.0659(4) 0.42632(6) 0.79786(14) 0.0165(7) Uani 1 1 d . . . . .
C42 C 0.1329(5) 0.40377(9) 0.76578(18) 0.0248(10) Uani 1 1 d . . . . .
H40 H 0.0479 0.3987 0.7309 0.030 Uiso 1 1 calc R U . . .
H41 H 0.1545 0.3875 0.7918 0.030 Uiso 1 1 calc R U . . .
C43 C 0.2990(5) 0.41295(9) 0.74613(18) 0.0243(10) Uani 1 1 d . . . . .
H42 H 0.2770 0.4302 0.7234 0.029 Uiso 1 1 calc R U . . .
H43 H 0.3337 0.3989 0.7191 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4476(5) 0.41762(8) 0.79602(17) 0.0200(9) Uani 1 1 d . . . . .
H44 H 0.4679 0.4007 0.8200 0.024 Uiso 1 1 calc R U . . .
H45 H 0.5530 0.4216 0.7791 0.024 Uiso 1 1 calc R U . . .
N6 N 0.4140(4) 0.44046(7) 0.83439(14) 0.0150(7) Uani 1 1 d . . . . .
H46 H 0.395(4) 0.4550(8) 0.8121(16) 0.008(10) Uiso 1 1 d . . . . .
C45 C 0.5615(5) 0.44551(8) 0.88184(16) 0.0182(9) Uani 1 1 d . . . . .
H47 H 0.6592 0.4532 0.8648 0.022 Uiso 1 1 calc R U . . .
H48 H 0.5992 0.4281 0.9021 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5048(5) 0.46530(8) 0.92465(16) 0.0173(9) Uani 1 1 d . . . . .
H49 H 0.5995 0.4687 0.9578 0.021 Uiso 1 1 calc R U . . .
H50 H 0.4722 0.4830 0.9047 0.021 Uiso 1 1 calc R U . . .
N7 N 0.3560(4) 0.45336(7) 0.94727(14) 0.0144(7) Uani 1 1 d . . . . .
H51 H 0.396(5) 0.4419(8) 0.9699(17) 0.013(11) Uiso 1 1 d . . . . .
C47 C 0.2806(5) 0.47329(8) 0.98436(16) 0.0168(8) Uani 1 1 d . . . . .
H52 H 0.2451 0.4899 0.9607 0.020 Uiso 1 1 calc R U . . .
H53 H 0.3689 0.4788 1.0180 0.020 Uiso 1 1 calc R U . . .
C48 C 0.1277(5) 0.46177(8) 1.00787(16) 0.0172(8) Uani 1 1 d . . . . .
H54 H 0.0885 0.4755 1.0347 0.021 Uiso 1 1 calc R U . . .
H55 H 0.1648 0.4453 1.0317 0.021 Uiso 1 1 calc R U . . .
C49 C -0.0236(4) 0.45403(7) 0.96141(16) 0.0136(8) Uani 1 1 d . . . . .
H56 H -0.1225 0.4489 0.9809 0.016 Uiso 1 1 calc R U . . .
H57 H -0.0577 0.4700 0.9354 0.016 Uiso 1 1 calc R U . . .
N8 N 0.0219(4) 0.43101(6) 0.92592(13) 0.0124(7) Uani 1 1 d . . . . .
C50 C -0.0313(4) 0.40733(8) 0.93993(16) 0.0139(8) Uani 1 1 d . . . . .
H58 H -0.1183 0.4070 0.9643 0.017 Uiso 1 1 calc R U . . .
C51 C 0.0288(5) 0.38171(8) 0.92212(16) 0.0147(8) Uani 1 1 d . . . . .
C52 C -0.0577(5) 0.35669(8) 0.93353(16) 0.0163(8) Uani 1 1 d . . . . .
C53 C -0.2197(5) 0.35603(8) 0.95128(16) 0.0184(9) Uani 1 1 d . . . . .
H59 H -0.2792 0.3728 0.9548 0.022 Uiso 1 1 calc R U . . .
C54 C -0.2938(5) 0.33191(8) 0.96364(17) 0.0210(9) Uani 1 1 d . . . . .
H60 H -0.4043 0.3321 0.9752 0.025 Uiso 1 1 calc R U . . .
C55 C -0.2108(5) 0.30710(9) 0.95962(17) 0.0233(10) Uani 1 1 d . . . . .
H61 H -0.2617 0.2904 0.9697 0.028 Uiso 1 1 calc R U . . .
C56 C -0.0548(5) 0.30691(8) 0.94090(17) 0.0207(9) Uani 1 1 d . . . . .
H62 H 0.0013 0.2899 0.9369 0.025 Uiso 1 1 calc R U . . .
C57 C 0.0244(5) 0.33158(8) 0.92741(17) 0.0184(9) Uani 1 1 d . . . . .
C58 C 0.1850(5) 0.33124(8) 0.90791(18) 0.0226(9) Uani 1 1 d . . . . .
H63 H 0.2384 0.3141 0.9028 0.027 Uiso 1 1 calc R U . . .
C59 C 0.2643(5) 0.35446(8) 0.89635(18) 0.0218(9) Uani 1 1 d . . . . .
H64 H 0.3723 0.3535 0.8830 0.026 Uiso 1 1 calc R U . . .
C60 C 0.1892(5) 0.38032(8) 0.90376(17) 0.0164(8) Uani 1 1 d . . . . .
O4 O 0.2802(3) 0.40209(5) 0.89528(11) 0.0155(6) Uani 1 1 d . . . . .
Mn3 Mn 0.23116(7) 0.39271(2) 0.35369(3) 0.01507(14) Uani 1 1 d . . . . .
O5 O 0.2854(3) 0.42928(5) 0.36743(11) 0.0196(6) Uani 1 1 d . . . . .
C61 C 0.1849(5) 0.44935(8) 0.37914(16) 0.0161(8) Uani 1 1 d . . . . .
C62 C 0.2391(5) 0.47632(8) 0.37030(17) 0.0205(9) Uani 1 1 d . . . . .
H65 H 0.3407 0.4793 0.3537 0.025 Uiso 1 1 calc R U . . .
C63 C 0.1485(5) 0.49799(8) 0.38519(17) 0.0216(9) Uani 1 1 d . . . . .
H66 H 0.1885 0.5160 0.3791 0.026 Uiso 1 1 calc R U . . .
C64 C -0.0038(5) 0.49475(8) 0.40955(16) 0.0175(9) Uani 1 1 d . . . . .
C65 C -0.0937(5) 0.51745(8) 0.42700(17) 0.0219(9) Uani 1 1 d . . . . .
H67 H -0.0517 0.5354 0.4221 0.026 Uiso 1 1 calc R U . . .
C66 C -0.2400(5) 0.51412(9) 0.45081(17) 0.0226(9) Uani 1 1 d . . . . .
H68 H -0.2978 0.5296 0.4634 0.027 Uiso 1 1 calc R U . . .
C67 C -0.3034(5) 0.48806(9) 0.45648(17) 0.0226(9) Uani 1 1 d . . . . .
H69 H -0.4075 0.4858 0.4719 0.027 Uiso 1 1 calc R U . . .
C68 C -0.2190(5) 0.46540(8) 0.44026(17) 0.0195(9) Uani 1 1 d . . . . .
H70 H -0.2654 0.4476 0.4444 0.023 Uiso 1 1 calc R U . . .
C69 C -0.0648(5) 0.46815(8) 0.41757(16) 0.0159(8) Uani 1 1 d . . . . .
C70 C 0.0355(4) 0.44492(7) 0.40340(16) 0.0129(8) Uani 1 1 d . . . . .
C71 C 0.0008(4) 0.41848(8) 0.42439(16) 0.0153(8) Uani 1 1 d . . . . .
H71 H -0.0787 0.4174 0.4515 0.018 Uiso 1 1 calc R U . . .
N9 N 0.0674(4) 0.39571(6) 0.41014(13) 0.0130(7) Uani 1 1 d . . . . .
C72 C 0.0510(5) 0.37244(8) 0.44926(16) 0.0172(9) Uani 1 1 d . . . . .
H72 H 0.0210 0.3557 0.4253 0.021 Uiso 1 1 calc R U . . .
H73 H -0.0427 0.3761 0.4724 0.021 Uiso 1 1 calc R U . . .
C73 C 0.2190(5) 0.36779(9) 0.49136(17) 0.0241(10) Uani 1 1 d . . . . .
H74 H 0.2490 0.3849 0.5139 0.029 Uiso 1 1 calc R U . . .
H75 H 0.1998 0.3534 0.5201 0.029 Uiso 1 1 calc R U . . .
C74 C 0.3694(5) 0.35952(9) 0.46275(19) 0.0252(10) Uani 1 1 d . . . . .
H76 H 0.4692 0.3559 0.4939 0.030 Uiso 1 1 calc R U . . .
H77 H 0.3414 0.3423 0.4403 0.030 Uiso 1 1 calc R U . . .
N10 N 0.4161(4) 0.38062(8) 0.42262(16) 0.0228(8) Uani 1 1 d . . . . .
H78 H 0.451(5) 0.3945(9) 0.4402(17) 0.016(11) Uiso 1 1 d . . . . .
C75 C 0.5688(5) 0.37249(9) 0.3971(2) 0.0301(11) Uani 1 1 d . . . . .
H79 H 0.5528 0.3539 0.3796 0.036 Uiso 1 1 calc R U . . .
H80 H 0.6717 0.3723 0.4281 0.036 Uiso 1 1 calc R U . . .
C76 C 0.5904(5) 0.39302(9) 0.3505(2) 0.0303(11) Uani 1 1 d . . . . .
H81 H 0.6116 0.4114 0.3684 0.036 Uiso 1 1 calc R U . . .
H82 H 0.6899 0.3880 0.3311 0.036 Uiso 1 1 calc R U . . .
N11 N 0.4313(4) 0.39332(8) 0.30637(17) 0.0249(9) Uani 1 1 d . . . . .
H83 H 0.424(5) 0.3789(8) 0.2921(17) 0.009(11) Uiso 1 1 d . . . . .
C77 C 0.4332(6) 0.41445(9) 0.2615(2) 0.0345(11) Uani 1 1 d . . . . .
H84 H 0.5344 0.4117 0.2415 0.041 Uiso 1 1 calc R U . . .
H85 H 0.4443 0.4327 0.2808 0.041 Uiso 1 1 calc R U . . .
C78 C 0.2720(6) 0.41386(9) 0.21606(19) 0.0328(11) Uani 1 1 d . . . . .
H86 H 0.2587 0.3953 0.1985 0.039 Uiso 1 1 calc R U . . .
H87 H 0.2856 0.4269 0.1840 0.039 Uiso 1 1 calc R U . . .
C79 C 0.1096(5) 0.42110(8) 0.24047(18) 0.0240(10) Uani 1 1 d . . . . .
H88 H 0.1264 0.4385 0.2630 0.029 Uiso 1 1 calc R U . . .
H89 H 0.0132 0.4236 0.2075 0.029 Uiso 1 1 calc R U . . .
N12 N 0.0694(4) 0.39890(6) 0.27935(13) 0.0172(7) Uani 1 1 d . . . . .
C80 C -0.0478(5) 0.38204(8) 0.25667(17) 0.0175(9) Uani 1 1 d . . . . .
H90 H -0.1162 0.3869 0.2202 0.021 Uiso 1 1 calc R U . . .
C81 C -0.0821(4) 0.35634(8) 0.28279(15) 0.0130(8) Uani 1 1 d . . . . .
C82 C -0.2439(4) 0.34237(8) 0.26670(15) 0.0128(8) Uani 1 1 d . . . . .
C83 C -0.3813(5) 0.35290(8) 0.22530(16) 0.0177(9) Uani 1 1 d . . . . .
H91 H -0.3664 0.3694 0.2047 0.021 Uiso 1 1 calc R U . . .
C84 C -0.5356(5) 0.33939(9) 0.21480(17) 0.0220(9) Uani 1 1 d . . . . .
H92 H -0.6256 0.3466 0.1865 0.026 Uiso 1 1 calc R U . . .
C85 C -0.5636(5) 0.31540(9) 0.24445(18) 0.0239(10) Uani 1 1 d . . . . .
H93 H -0.6724 0.3066 0.2375 0.029 Uiso 1 1 calc R U . . .
C86 C -0.4329(5) 0.30474(8) 0.28358(17) 0.0191(9) Uani 1 1 d . . . . .
H94 H -0.4510 0.2883 0.3039 0.023 Uiso 1 1 calc R U . . .
C87 C -0.2712(5) 0.31757(8) 0.29472(16) 0.0143(8) Uani 1 1 d . . . . .
C88 C -0.1329(5) 0.30561(8) 0.33379(16) 0.0179(9) Uani 1 1 d . . . . .
H95 H -0.1505 0.2887 0.3525 0.022 Uiso 1 1 calc R U . . .
C89 C 0.0229(5) 0.31769(8) 0.34493(16) 0.0164(8) Uani 1 1 d . . . . .
H96 H 0.1154 0.3085 0.3686 0.020 Uiso 1 1 calc R U . . .
C90 C 0.0496(5) 0.34373(8) 0.32186(15) 0.0136(8) Uani 1 1 d . . . . .
O6 O 0.1989(3) 0.35543(5) 0.33950(11) 0.0158(6) Uani 1 1 d . . . . .
As1 As 0.67241(5) 0.42817(2) 0.09289(2) 0.01613(10) Uani 1 1 d . . . . .
F1 F 0.8888(3) 0.42503(5) 0.09353(10) 0.0279(6) Uani 1 1 d . . . . .
F2 F 0.6354(3) 0.41821(5) 0.01990(9) 0.0245(5) Uani 1 1 d . . . . .
F3 F 0.6626(3) 0.39494(5) 0.11424(11) 0.0348(6) Uani 1 1 d . . . . .
F4 F 0.4550(3) 0.43149(5) 0.09071(10) 0.0292(6) Uani 1 1 d . . . . .
F5 F 0.7080(3) 0.43803(6) 0.16513(10) 0.0357(7) Uani 1 1 d . . . . .
F6 F 0.6826(3) 0.46131(5) 0.07049(10) 0.0285(6) Uani 1 1 d . . . . .
As2 As 0.40023(5) 0.24427(2) 0.91886(2) 0.01546(10) Uani 1 1 d . . . . .
F7 F 0.6126(3) 0.23894(5) 0.91503(10) 0.0244(5) Uani 1 1 d . . . . .
F8 F 0.3460(3) 0.23896(5) 0.84476(10) 0.0324(6) Uani 1 1 d . . . . .
F9 F 0.3773(3) 0.21021(5) 0.93265(11) 0.0288(6) Uani 1 1 d . . . . .
F10 F 0.1885(3) 0.24953(5) 0.92392(11) 0.0287(6) Uani 1 1 d . . . . .
F11 F 0.4542(3) 0.24990(5) 0.99370(9) 0.0244(5) Uani 1 1 d . . . . .
F12 F 0.4247(3) 0.27822(5) 0.90661(11) 0.0295(6) Uani 1 1 d . . . . .
As3 As 0.73242(5) 0.40487(2) 0.58033(2) 0.02173(11) Uani 1 1 d . . . . .
F13 F 0.9428(3) 0.40659(7) 0.57143(13) 0.0539(8) Uani 1 1 d . . . . .
F14 F 0.6726(3) 0.40901(5) 0.50589(10) 0.0333(6) Uani 1 1 d . . . . .
F15 F 0.7354(4) 0.37056(5) 0.57041(13) 0.0593(10) Uani 1 1 d . . . . .
F16 F 0.5238(3) 0.40235(7) 0.58766(13) 0.0523(8) Uani 1 1 d . . . . .
F17 F 0.7940(4) 0.40060(6) 0.65428(11) 0.0546(9) Uani 1 1 d . . . . .
F18 F 0.7292(4) 0.43901(6) 0.58912(12) 0.0512(8) 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
Mn1 O1 1.849(3) . ?
Mn1 O2 1.852(3) . ?
Mn1 N4 1.977(3) . ?
Mn1 N1 1.994(3) . ?
Mn1 N2 2.083(3) . ?
Mn1 N3 2.089(3) . ?
O1 C1 1.324(4) . ?
C1 C10 1.392(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.353(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.424(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C9 1.405(5) . ?
C5 C6 1.361(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H4 0.9500 . ?
C7 C8 1.363(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.413(5) . ?
C8 H6 0.9500 . ?
C9 C10 1.449(5) . ?
C10 C11 1.434(5) . ?
C11 N1 1.289(5) . ?
C11 H7 0.9500 . ?
N1 C12 1.469(5) . ?
C12 C13 1.528(5) . ?
C12 H8 0.9900 . ?
C12 H9 0.9900 . ?
C13 C14 1.518(5) . ?
C13 H10 0.9900 . ?
C13 H11 0.9900 . ?
C14 N2 1.466(5) . ?
C14 H12 0.9900 . ?
C14 H13 0.9900 . ?
N2 C15 1.474(4) . ?
N2 H14 0.74(4) . ?
C15 C16 1.500(5) . ?
C15 H15 0.9900 . ?
C15 H16 0.9900 . ?
C16 N3 1.482(5) . ?
C16 H17 0.9900 . ?
C16 H18 0.9900 . ?
N3 C17 1.477(5) . ?
N3 H19 1.0000 . ?
C17 C18 1.506(5) . ?
C17 H20 0.9900 . ?
C17 H21 0.9900 . ?
C18 C19 1.525(5) . ?
C18 H22 0.9900 . ?
C18 H23 0.9900 . ?
C19 N4 1.452(5) . ?
C19 H24 0.9900 . ?
C19 H25 0.9900 . ?
N4 C20 1.296(5) . ?
C20 C21 1.422(5) . ?
C20 H26 0.9500 . ?
C21 C30 1.389(5) . ?
C21 C22 1.440(5) . ?
C22 C23 1.397(5) . ?
C22 C27 1.410(5) . ?
C23 C24 1.372(6) . ?
C23 H27 0.9500 . ?
C24 C25 1.391(6) . ?
C24 H28 0.9500 . ?
C25 C26 1.359(6) . ?
C25 H29 0.9500 . ?
C26 C27 1.402(5) . ?
C26 H30 0.9500 . ?
C27 C28 1.407(5) . ?
C28 C29 1.340(5) . ?
C28 H31 0.9500 . ?
C29 C30 1.413(5) . ?
C29 H32 0.9500 . ?
C30 O2 1.316(4) . ?
Mn2 O4 1.852(3) . ?
Mn2 O3 1.853(3) . ?
Mn2 N8 1.976(3) . ?
Mn2 N5 1.978(3) . ?
Mn2 N7 2.060(3) . ?
Mn2 N6 2.066(3) . ?
O3 C31 1.318(4) . ?
C31 C40 1.395(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.350(6) . ?
C32 H33 0.9500 . ?
C33 C34 1.412(6) . ?
C33 H34 0.9500 . ?
C34 C39 1.408(6) . ?
C34 C35 1.414(5) . ?
C35 C36 1.360(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.415(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.447(5) . ?
C40 C41 1.417(5) . ?
C41 N5 1.296(5) . ?
C41 H39 0.9500 . ?
N5 C42 1.466(5) . ?
C42 C43 1.517(6) . ?
C42 H40 0.9900 . ?
C42 H41 0.9900 . ?
C43 C44 1.518(5) . ?
C43 H42 0.9900 . ?
C43 H43 0.9900 . ?
C44 N6 1.467(5) . ?
C44 H44 0.9900 . ?
C44 H45 0.9900 . ?
N6 C45 1.481(5) . ?
N6 H46 0.87(4) . ?
C45 C46 1.493(5) . ?
C45 H47 0.9900 . ?
C45 H48 0.9900 . ?
C46 N7 1.474(5) . ?
C46 H49 0.9900 . ?
C46 H50 0.9900 . ?
N7 C47 1.475(5) . ?
N7 H51 0.79(4) . ?
C47 C48 1.504(5) . ?
C47 H52 0.9900 . ?
C47 H53 0.9900 . ?
C48 C49 1.514(5) . ?
C48 H54 0.9900 . ?
C48 H55 0.9900 . ?
C49 N8 1.462(5) . ?
C49 H56 0.9900 . ?
C49 H57 0.9900 . ?
N8 C50 1.285(5) . ?
C50 C51 1.418(5) . ?
C50 H58 0.9500 . ?
C51 C60 1.395(5) . ?
C51 C52 1.440(5) . ?
C52 C53 1.401(5) . ?
C52 C57 1.401(5) . ?
C53 C54 1.362(6) . ?
C53 H59 0.9500 . ?
C54 C55 1.384(6) . ?
C54 H60 0.9500 . ?
C55 C56 1.364(6) . ?
C55 H61 0.9500 . ?
C56 C57 1.411(5) . ?
C56 H62 0.9500 . ?
C57 C58 1.407(6) . ?
C58 C59 1.339(6) . ?
C58 H63 0.9500 . ?
C59 C60 1.414(5) . ?
C59 H64 0.9500 . ?
C60 O4 1.313(5) . ?
Mn3 O5 1.848(3) . ?
Mn3 O6 1.856(3) . ?
Mn3 N9 1.971(3) . ?
Mn3 N12 1.981(3) . ?
Mn3 N11 2.050(4) . ?
Mn3 N10 2.057(4) . ?
O5 C61 1.313(5) . ?
C61 C70 1.396(5) . ?
C61 C62 1.406(5) . ?
C62 C63 1.348(6) . ?
C62 H65 0.9500 . ?
C63 C64 1.410(6) . ?
C63 H66 0.9500 . ?
C64 C69 1.404(5) . ?
C64 C65 1.405(5) . ?
C65 C66 1.361(6) . ?
C65 H67 0.9500 . ?
C66 C67 1.378(6) . ?
C66 H68 0.9500 . ?
C67 C68 1.370(6) . ?
C67 H69 0.9500 . ?
C68 C69 1.402(5) . ?
C68 H70 0.9500 . ?
C69 C70 1.446(5) . ?
C70 C71 1.417(5) . ?
C71 N9 1.291(5) . ?
C71 H71 0.9500 . ?
N9 C72 1.464(5) . ?
C72 C73 1.527(5) . ?
C72 H72 0.9900 . ?
C72 H73 0.9900 . ?
C73 C74 1.497(6) . ?
C73 H74 0.9900 . ?
C73 H75 0.9900 . ?
C74 N10 1.464(6) . ?
C74 H76 0.9900 . ?
C74 H77 0.9900 . ?
N10 C75 1.474(5) . ?
N10 H78 0.81(4) . ?
C75 C76 1.491(6) . ?
C75 H79 0.9900 . ?
C75 H80 0.9900 . ?
C76 N11 1.481(5) . ?
C76 H81 0.9900 . ?
C76 H82 0.9900 . ?
N11 C77 1.456(6) . ?
N11 H83 0.77(4) . ?
C77 C78 1.510(6) . ?
C77 H84 0.9900 . ?
C77 H85 0.9900 . ?
C78 C79 1.517(6) . ?
C78 H86 0.9900 . ?
C78 H87 0.9900 . ?
C79 N12 1.467(5) . ?
C79 H88 0.9900 . ?
C79 H89 0.9900 . ?
N12 C80 1.283(5) . ?
C80 C81 1.432(5) . ?
C80 H90 0.9500 . ?
C81 C90 1.401(5) . ?
C81 C82 1.441(5) . ?
C82 C87 1.401(5) . ?
C82 C83 1.418(5) . ?
C83 C84 1.370(5) . ?
C83 H91 0.9500 . ?
C84 C85 1.387(6) . ?
C84 H92 0.9500 . ?
C85 C86 1.357(5) . ?
C85 H93 0.9500 . ?
C86 C87 1.406(5) . ?
C86 H94 0.9500 . ?
C87 C88 1.421(5) . ?
C88 C89 1.349(5) . ?
C88 H95 0.9500 . ?
C89 C90 1.403(5) . ?
C89 H96 0.9500 . ?
C90 O6 1.313(4) . ?
As1 F3 1.697(2) . ?
As1 F6 1.700(2) . ?
As1 F5 1.702(2) . ?
As1 F1 1.710(2) . ?
As1 F4 1.715(2) . ?
As1 F2 1.720(2) . ?
As2 F12 1.694(2) . ?
As2 F8 1.702(2) . ?
As2 F9 1.704(2) . ?
As2 F10 1.710(2) . ?
As2 F7 1.710(2) . ?
As2 F11 1.720(2) . ?
As3 F18 1.676(3) . ?
As3 F16 1.683(3) . ?
As3 F15 1.688(3) . ?
As3 F17 1.698(3) . ?
As3 F13 1.704(3) . ?
As3 F14 1.706(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 174.50(11) . . ?
O1 Mn1 N4 95.51(12) . . ?
O2 Mn1 N4 88.15(12) . . ?
O1 Mn1 N1 87.10(12) . . ?
O2 Mn1 N1 96.28(12) . . ?
N4 Mn1 N1 100.70(13) . . ?
O1 Mn1 N2 91.27(13) . . ?
O2 Mn1 N2 84.51(13) . . ?
N4 Mn1 N2 168.88(12) . . ?
N1 Mn1 N2 88.41(13) . . ?
O1 Mn1 N3 84.72(11) . . ?
O2 Mn1 N3 91.31(11) . . ?
N4 Mn1 N3 87.97(12) . . ?
N1 Mn1 N3 168.62(13) . . ?
N2 Mn1 N3 83.88(12) . . ?
C1 O1 Mn1 126.3(2) . . ?
O1 C1 C10 122.8(3) . . ?
O1 C1 C2 116.5(3) . . ?
C10 C1 C2 120.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H2 119.4 . . ?
C4 C3 H2 119.4 . . ?
C5 C4 C9 120.1(4) . . ?
C5 C4 C3 120.9(4) . . ?
C9 C4 C3 118.9(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H3 119.5 . . ?
C4 C5 H3 119.5 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H4 120.3 . . ?
C7 C6 H4 120.3 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H5 119.4 . . ?
C6 C7 H5 119.4 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H6 119.5 . . ?
C9 C8 H6 119.5 . . ?
C4 C9 C8 117.2(3) . . ?
C4 C9 C10 119.0(3) . . ?
C8 C9 C10 123.8(4) . . ?
C1 C10 C11 119.6(3) . . ?
C1 C10 C9 118.9(3) . . ?
C11 C10 C9 121.3(3) . . ?
N1 C11 C10 123.9(4) . . ?
N1 C11 H7 118.1 . . ?
C10 C11 H7 118.1 . . ?
C11 N1 C12 115.4(3) . . ?
C11 N1 Mn1 126.0(3) . . ?
C12 N1 Mn1 117.0(2) . . ?
N1 C12 C13 109.3(3) . . ?
N1 C12 H8 109.8 . . ?
C13 C12 H8 109.8 . . ?
N1 C12 H9 109.8 . . ?
C13 C12 H9 109.8 . . ?
H8 C12 H9 108.3 . . ?
C14 C13 C12 114.1(3) . . ?
C14 C13 H10 108.7 . . ?
C12 C13 H10 108.7 . . ?
C14 C13 H11 108.7 . . ?
C12 C13 H11 108.7 . . ?
H10 C13 H11 107.6 . . ?
N2 C14 C13 111.9(3) . . ?
N2 C14 H12 109.2 . . ?
C13 C14 H12 109.2 . . ?
N2 C14 H13 109.2 . . ?
C13 C14 H13 109.2 . . ?
H12 C14 H13 107.9 . . ?
C14 N2 C15 112.5(3) . . ?
C14 N2 Mn1 116.1(2) . . ?
C15 N2 Mn1 106.4(2) . . ?
C14 N2 H14 107(3) . . ?
C15 N2 H14 110(3) . . ?
Mn1 N2 H14 105(3) . . ?
N2 C15 C16 108.8(3) . . ?
N2 C15 H15 109.9 . . ?
C16 C15 H15 109.9 . . ?
N2 C15 H16 109.9 . . ?
C16 C15 H16 109.9 . . ?
H15 C15 H16 108.3 . . ?
N3 C16 C15 107.7(3) . . ?
N3 C16 H17 110.2 . . ?
C15 C16 H17 110.2 . . ?
N3 C16 H18 110.2 . . ?
C15 C16 H18 110.2 . . ?
H17 C16 H18 108.5 . . ?
C17 N3 C16 111.1(3) . . ?
C17 N3 Mn1 117.4(2) . . ?
C16 N3 Mn1 106.2(2) . . ?
C17 N3 H19 107.2 . . ?
C16 N3 H19 107.2 . . ?
Mn1 N3 H19 107.2 . . ?
N3 C17 C18 112.2(3) . . ?
N3 C17 H20 109.2 . . ?
C18 C17 H20 109.2 . . ?
N3 C17 H21 109.2 . . ?
C18 C17 H21 109.2 . . ?
H20 C17 H21 107.9 . . ?
C17 C18 C19 115.0(3) . . ?
C17 C18 H22 108.5 . . ?
C19 C18 H22 108.5 . . ?
C17 C18 H23 108.5 . . ?
C19 C18 H23 108.5 . . ?
H22 C18 H23 107.5 . . ?
N4 C19 C18 110.5(3) . . ?
N4 C19 H24 109.5 . . ?
C18 C19 H24 109.5 . . ?
N4 C19 H25 109.5 . . ?
C18 C19 H25 109.5 . . ?
H24 C19 H25 108.1 . . ?
C20 N4 C19 115.3(3) . . ?
C20 N4 Mn1 124.8(3) . . ?
C19 N4 Mn1 118.2(2) . . ?
N4 C20 C21 126.0(4) . . ?
N4 C20 H26 117.0 . . ?
C21 C20 H26 117.0 . . ?
C30 C21 C20 119.7(3) . . ?
C30 C21 C22 119.4(3) . . ?
C20 C21 C22 119.7(3) . . ?
C23 C22 C27 117.8(4) . . ?
C23 C22 C21 123.6(4) . . ?
C27 C22 C21 118.6(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H27 119.3 . . ?
C22 C23 H27 119.3 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H28 119.7 . . ?
C25 C24 H28 119.7 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H29 120.4 . . ?
C24 C25 H29 120.4 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H30 119.3 . . ?
C27 C26 H30 119.3 . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 C22 119.6(4) . . ?
C28 C27 C22 119.0(3) . . ?
C29 C28 C27 122.5(4) . . ?
C29 C28 H31 118.8 . . ?
C27 C28 H31 118.8 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H32 120.1 . . ?
C30 C29 H32 120.1 . . ?
O2 C30 C21 123.0(3) . . ?
O2 C30 C29 116.5(3) . . ?
C21 C30 C29 120.4(3) . . ?
C30 O2 Mn1 129.6(2) . . ?
O4 Mn2 O3 174.84(11) . . ?
O4 Mn2 N8 87.98(12) . . ?
O3 Mn2 N8 95.42(12) . . ?
O4 Mn2 N5 95.35(12) . . ?
O3 Mn2 N5 87.95(12) . . ?
N8 Mn2 N5 99.34(13) . . ?
O4 Mn2 N7 90.85(13) . . ?
O3 Mn2 N7 85.35(12) . . ?
N8 Mn2 N7 88.64(13) . . ?
N5 Mn2 N7 170.04(14) . . ?
O4 Mn2 N6 84.87(12) . . ?
O3 Mn2 N6 91.26(13) . . ?
N8 Mn2 N6 169.81(12) . . ?
N5 Mn2 N6 88.57(13) . . ?
N7 Mn2 N6 84.22(13) . . ?
C31 O3 Mn2 125.2(2) . . ?
O3 C31 C40 122.7(4) . . ?
O3 C31 C32 117.5(3) . . ?
C40 C31 C32 119.8(3) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H33 119.5 . . ?
C31 C32 H33 119.5 . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H34 119.3 . . ?
C34 C33 H34 119.3 . . ?
C39 C34 C33 119.0(4) . . ?
C39 C34 C35 119.6(4) . . ?
C33 C34 C35 121.4(4) . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 118.0(4) . . ?
C34 C39 C40 118.8(3) . . ?
C38 C39 C40 123.2(4) . . ?
C31 C40 C41 119.8(3) . . ?
C31 C40 C39 119.2(4) . . ?
C41 C40 C39 120.9(3) . . ?
N5 C41 C40 124.7(3) . . ?
N5 C41 H39 117.6 . . ?
C40 C41 H39 117.6 . . ?
C41 N5 C42 116.3(3) . . ?
C41 N5 Mn2 124.6(3) . . ?
C42 N5 Mn2 117.6(2) . . ?
N5 C42 C43 108.9(3) . . ?
N5 C42 H40 109.9 . . ?
C43 C42 H40 109.9 . . ?
N5 C42 H41 109.9 . . ?
C43 C42 H41 109.9 . . ?
H40 C42 H41 108.3 . . ?
C42 C43 C44 114.9(3) . . ?
C42 C43 H42 108.6 . . ?
C44 C43 H42 108.6 . . ?
C42 C43 H43 108.6 . . ?
C44 C43 H43 108.6 . . ?
H42 C43 H43 107.5 . . ?
N6 C44 C43 111.9(3) . . ?
N6 C44 H44 109.2 . . ?
C43 C44 H44 109.2 . . ?
N6 C44 H45 109.2 . . ?
C43 C44 H45 109.2 . . ?
H44 C44 H45 107.9 . . ?
C44 N6 C45 111.7(3) . . ?
C44 N6 Mn2 116.6(2) . . ?
C45 N6 Mn2 106.7(2) . . ?
C44 N6 H46 107(2) . . ?
C45 N6 H46 110(2) . . ?
Mn2 N6 H46 104(2) . . ?
N6 C45 C46 107.8(3) . . ?
N6 C45 H47 110.1 . . ?
C46 C45 H47 110.1 . . ?
N6 C45 H48 110.1 . . ?
C46 C45 H48 110.1 . . ?
H47 C45 H48 108.5 . . ?
N7 C46 C45 108.3(3) . . ?
N7 C46 H49 110.0 . . ?
C45 C46 H49 110.0 . . ?
N7 C46 H50 110.0 . . ?
C45 C46 H50 110.0 . . ?
H49 C46 H50 108.4 . . ?
C46 N7 C47 111.0(3) . . ?
C46 N7 Mn2 106.3(2) . . ?
C47 N7 Mn2 118.0(2) . . ?
C46 N7 H51 104(3) . . ?
C47 N7 H51 104(3) . . ?
Mn2 N7 H51 112(3) . . ?
N7 C47 C48 112.3(3) . . ?
N7 C47 H52 109.1 . . ?
C48 C47 H52 109.1 . . ?
N7 C47 H53 109.1 . . ?
C48 C47 H53 109.1 . . ?
H52 C47 H53 107.9 . . ?
C47 C48 C49 115.3(3) . . ?
C47 C48 H54 108.4 . . ?
C49 C48 H54 108.4 . . ?
C47 C48 H55 108.4 . . ?
C49 C48 H55 108.4 . . ?
H54 C48 H55 107.5 . . ?
N8 C49 C48 110.3(3) . . ?
N8 C49 H56 109.6 . . ?
C48 C49 H56 109.6 . . ?
N8 C49 H57 109.6 . . ?
C48 C49 H57 109.6 . . ?
H56 C49 H57 108.1 . . ?
C50 N8 C49 115.6(3) . . ?
C50 N8 Mn2 124.7(3) . . ?
C49 N8 Mn2 118.1(2) . . ?
N8 C50 C51 125.6(4) . . ?
N8 C50 H58 117.2 . . ?
C51 C50 H58 117.2 . . ?
C60 C51 C50 119.3(3) . . ?
C60 C51 C52 119.4(3) . . ?
C50 C51 C52 120.2(4) . . ?
C53 C52 C57 117.7(4) . . ?
C53 C52 C51 123.5(4) . . ?
C57 C52 C51 118.8(4) . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H59 119.3 . . ?
C52 C53 H59 119.3 . . ?
C53 C54 C55 121.1(4) . . ?
C53 C54 H60 119.4 . . ?
C55 C54 H60 119.4 . . ?
C56 C55 C54 119.1(4) . . ?
C56 C55 H61 120.5 . . ?
C54 C55 H61 120.5 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H62 119.5 . . ?
C57 C56 H62 119.5 . . ?
C52 C57 C58 119.6(4) . . ?
C52 C57 C56 119.6(4) . . ?
C58 C57 C56 120.7(4) . . ?
C59 C58 C57 121.6(4) . . ?
C59 C58 H63 119.2 . . ?
C57 C58 H63 119.2 . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 H64 119.6 . . ?
C60 C59 H64 119.6 . . ?
O4 C60 C51 123.2(3) . . ?
O4 C60 C59 117.0(4) . . ?
C51 C60 C59 119.7(4) . . ?
C60 O4 Mn2 127.2(2) . . ?
O5 Mn3 O6 174.46(11) . . ?
O5 Mn3 N9 88.56(12) . . ?
O6 Mn3 N9 95.84(12) . . ?
O5 Mn3 N12 95.72(12) . . ?
O6 Mn3 N12 86.97(12) . . ?
N9 Mn3 N12 98.77(13) . . ?
O5 Mn3 N11 84.21(14) . . ?
O6 Mn3 N11 90.98(14) . . ?
N9 Mn3 N11 169.64(13) . . ?
N12 Mn3 N11 89.35(14) . . ?
O5 Mn3 N10 91.65(13) . . ?
O6 Mn3 N10 85.10(13) . . ?
N9 Mn3 N10 88.66(14) . . ?
N12 Mn3 N10 169.65(14) . . ?
N11 Mn3 N10 84.16(15) . . ?
C61 O5 Mn3 128.5(2) . . ?
O5 C61 C70 122.7(3) . . ?
O5 C61 C62 117.4(3) . . ?
C70 C61 C62 119.8(4) . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H65 119.7 . . ?
C61 C62 H65 119.7 . . ?
C62 C63 C64 122.0(4) . . ?
C62 C63 H66 119.0 . . ?
C64 C63 H66 119.0 . . ?
C69 C64 C65 119.4(4) . . ?
C69 C64 C63 119.0(4) . . ?
C65 C64 C63 121.6(4) . . ?
C66 C65 C64 121.2(4) . . ?
C66 C65 H67 119.4 . . ?
C64 C65 H67 119.4 . . ?
C65 C66 C67 119.4(4) . . ?
C65 C66 H68 120.3 . . ?
C67 C66 H68 120.3 . . ?
C68 C67 C66 121.2(4) . . ?
C68 C67 H69 119.4 . . ?
C66 C67 H69 119.4 . . ?
C67 C68 C69 120.7(4) . . ?
C67 C68 H70 119.7 . . ?
C69 C68 H70 119.7 . . ?
C68 C69 C64 118.1(4) . . ?
C68 C69 C70 123.0(4) . . ?
C64 C69 C70 118.9(4) . . ?
C61 C70 C71 119.7(3) . . ?
C61 C70 C69 119.6(3) . . ?
C71 C70 C69 119.6(3) . . ?
N9 C71 C70 126.0(4) . . ?
N9 C71 H71 117.0 . . ?
C70 C71 H71 117.0 . . ?
C71 N9 C72 115.6(3) . . ?
C71 N9 Mn3 124.3(3) . . ?
C72 N9 Mn3 118.3(2) . . ?
N9 C72 C73 110.4(3) . . ?
N9 C72 H72 109.6 . . ?
C73 C72 H72 109.6 . . ?
N9 C72 H73 109.6 . . ?
C73 C72 H73 109.6 . . ?
H72 C72 H73 108.1 . . ?
C74 C73 C72 115.6(3) . . ?
C74 C73 H74 108.4 . . ?
C72 C73 H74 108.4 . . ?
C74 C73 H75 108.4 . . ?
C72 C73 H75 108.4 . . ?
H74 C73 H75 107.4 . . ?
N10 C74 C73 112.3(3) . . ?
N10 C74 H76 109.1 . . ?
C73 C74 H76 109.1 . . ?
N10 C74 H77 109.1 . . ?
C73 C74 H77 109.1 . . ?
H76 C74 H77 107.9 . . ?
C74 N10 C75 111.2(3) . . ?
C74 N10 Mn3 117.7(2) . . ?
C75 N10 Mn3 107.3(3) . . ?
C74 N10 H78 112(3) . . ?
C75 N10 H78 101(3) . . ?
Mn3 N10 H78 107(3) . . ?
N10 C75 C76 107.2(3) . . ?
N10 C75 H79 110.3 . . ?
C76 C75 H79 110.3 . . ?
N10 C75 H80 110.3 . . ?
C76 C75 H80 110.3 . . ?
H79 C75 H80 108.5 . . ?
N11 C76 C75 108.3(3) . . ?
N11 C76 H81 110.0 . . ?
C75 C76 H81 110.0 . . ?
N11 C76 H82 110.0 . . ?
C75 C76 H82 110.0 . . ?
H81 C76 H82 108.4 . . ?
C77 N11 C76 112.7(3) . . ?
C77 N11 Mn3 118.5(3) . . ?
C76 N11 Mn3 106.2(3) . . ?
C77 N11 H83 111(3) . . ?
C76 N11 H83 106(3) . . ?
Mn3 N11 H83 101(3) . . ?
N11 C77 C78 111.8(3) . . ?
N11 C77 H84 109.3 . . ?
C78 C77 H84 109.3 . . ?
N11 C77 H85 109.3 . . ?
C78 C77 H85 109.3 . . ?
H84 C77 H85 107.9 . . ?
C77 C78 C79 114.1(4) . . ?
C77 C78 H86 108.7 . . ?
C79 C78 H86 108.7 . . ?
C77 C78 H87 108.7 . . ?
C79 C78 H87 108.7 . . ?
H86 C78 H87 107.6 . . ?
N12 C79 C78 109.2(3) . . ?
N12 C79 H88 109.8 . . ?
C78 C79 H88 109.8 . . ?
N12 C79 H89 109.8 . . ?
C78 C79 H89 109.8 . . ?
H88 C79 H89 108.3 . . ?
C80 N12 C79 116.0(3) . . ?
C80 N12 Mn3 125.1(3) . . ?
C79 N12 Mn3 117.5(2) . . ?
N12 C80 C81 124.2(3) . . ?
N12 C80 H90 117.9 . . ?
C81 C80 H90 117.9 . . ?
C90 C81 C80 118.7(3) . . ?
C90 C81 C82 119.5(3) . . ?
C80 C81 C82 121.6(3) . . ?
C87 C82 C83 117.5(3) . . ?
C87 C82 C81 119.0(3) . . ?
C83 C82 C81 123.5(4) . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 H91 119.8 . . ?
C82 C83 H91 119.8 . . ?
C83 C84 C85 121.7(4) . . ?
C83 C84 H92 119.2 . . ?
C85 C84 H92 119.2 . . ?
C86 C85 C84 118.9(4) . . ?
C86 C85 H93 120.6 . . ?
C84 C85 H93 120.6 . . ?
C85 C86 C87 121.4(4) . . ?
C85 C86 H94 119.3 . . ?
C87 C86 H94 119.3 . . ?
C82 C87 C86 120.1(3) . . ?
C82 C87 C88 118.9(3) . . ?
C86 C87 C88 121.0(4) . . ?
C89 C88 C87 121.7(4) . . ?
C89 C88 H95 119.2 . . ?
C87 C88 H95 119.2 . . ?
C88 C89 C90 120.6(3) . . ?
C88 C89 H96 119.7 . . ?
C90 C89 H96 119.7 . . ?
O6 C90 C81 123.0(3) . . ?
O6 C90 C89 117.2(3) . . ?
C81 C90 C89 119.8(3) . . ?
C90 O6 Mn3 124.8(2) . . ?
F3 As1 F6 179.17(12) . . ?
F3 As1 F5 89.86(13) . . ?
F6 As1 F5 90.94(12) . . ?
F3 As1 F1 90.17(12) . . ?
F6 As1 F1 89.61(12) . . ?
F5 As1 F1 90.35(11) . . ?
F3 As1 F4 90.44(12) . . ?
F6 As1 F4 89.77(12) . . ?
F5 As1 F4 90.68(12) . . ?
F1 As1 F4 178.81(12) . . ?
F3 As1 F2 90.13(12) . . ?
F6 As1 F2 89.07(11) . . ?
F5 As1 F2 179.72(13) . . ?
F1 As1 F2 89.93(11) . . ?
F4 As1 F2 89.04(11) . . ?
F12 As2 F8 90.05(12) . . ?
F12 As2 F9 178.84(12) . . ?
F8 As2 F9 91.10(12) . . ?
F12 As2 F10 90.17(12) . . ?
F8 As2 F10 89.80(12) . . ?
F9 As2 F10 90.00(12) . . ?
F12 As2 F7 90.09(11) . . ?
F8 As2 F7 91.11(11) . . ?
F9 As2 F7 89.71(11) . . ?
F10 As2 F7 179.05(12) . . ?
F12 As2 F11 89.56(11) . . ?
F8 As2 F11 179.52(12) . . ?
F9 As2 F11 89.29(11) . . ?
F10 As2 F11 89.93(11) . . ?
F7 As2 F11 89.17(11) . . ?
F18 As3 F16 91.54(16) . . ?
F18 As3 F15 179.17(15) . . ?
F16 As3 F15 88.61(16) . . ?
F18 As3 F17 90.54(15) . . ?
F16 As3 F17 91.23(15) . . ?
F15 As3 F17 90.28(15) . . ?
F18 As3 F13 89.94(16) . . ?
F16 As3 F13 178.24(16) . . ?
F15 As3 F13 89.90(17) . . ?
F17 As3 F13 89.72(15) . . ?
F18 As3 F14 89.74(13) . . ?
F16 As3 F14 89.32(13) . . ?
F15 As3 F14 89.44(13) . . ?
F17 As3 F14 179.38(17) . . ?
F13 As3 F14 89.73(13) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_111_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1972268'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 F6 Mn N4 O2 Sb'
_chemical_formula_weight         771.30

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0307(15)
_cell_length_b                   16.535(3)
_cell_length_c                   23.878(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.735(5)
_cell_angle_gamma                90
_cell_volume                     3133.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9382
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_T_max  0.7263
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20451
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5535
_reflns_number_gt                4019
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0341P)²+5.2030P] 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         5530
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
O1 O 0.2625(4) 0.28074(18) 0.62721(15) 0.0577(9) Uani 1 1 d . . . . .
C1 C 0.3533(6) 0.3439(3) 0.6156(2) 0.0493(11) Uani 1 1 d . . . . .
C2 C 0.2883(7) 0.4217(3) 0.6263(2) 0.0660(15) Uani 1 1 d . . . . .
H1 H 0.1911 0.4259 0.6429 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3676(7) 0.4893(3) 0.6125(2) 0.0702(15) Uani 1 1 d . . . . .
H2 H 0.3215 0.5394 0.6191 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5169(6) 0.4870(3) 0.5886(2) 0.0553(12) Uani 1 1 d . . . . .
C5 C 0.5938(8) 0.5582(3) 0.5734(2) 0.0736(16) Uani 1 1 d . . . . .
H3 H 0.5449 0.6080 0.5788 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7387(9) 0.5552(4) 0.5508(3) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.7897 0.6024 0.5408 0.109 Uiso 1 1 calc R U . . .
C7 C 0.8091(9) 0.4803(5) 0.5428(3) 0.095(2) Uani 1 1 d . . . . .
H5 H 0.9097 0.4784 0.5280 0.114 Uiso 1 1 calc R U . . .
C8 C 0.7372(7) 0.4095(3) 0.5558(2) 0.0718(16) Uani 1 1 d . . . . .
H6 H 0.7886 0.3605 0.5499 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5844(6) 0.4107(3) 0.57825(19) 0.0500(11) Uani 1 1 d . . . . .
C10 C 0.4973(6) 0.3378(3) 0.59024(19) 0.0459(11) Uani 1 1 d . . . . .
C11 C 0.5408(5) 0.2623(3) 0.56738(19) 0.0475(11) Uani 1 1 d . . . . .
H7 H 0.6151 0.2639 0.5411 0.057 Uiso 1 1 calc R U . . .
N1 N 0.4867(4) 0.1922(2) 0.57968(15) 0.0435(9) Uani 1 1 d . . . . .
C12 C 0.5140(6) 0.1245(3) 0.5418(2) 0.0536(12) Uani 1 1 d . . . . .
H8 H 0.5473 0.0766 0.5642 0.064 Uiso 1 1 calc R U . . .
H9 H 0.6044 0.1381 0.5208 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3548(6) 0.1067(3) 0.5007(2) 0.0596(13) Uani 1 1 d . . . . .
H10 H 0.3185 0.1562 0.4807 0.072 Uiso 1 1 calc R U . . .
H11 H 0.3821 0.0681 0.4728 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2089(7) 0.0735(3) 0.5270(2) 0.0599(13) Uani 1 1 d . . . . .
H12 H 0.1183 0.0590 0.4970 0.072 Uiso 1 1 calc R U . . .
H13 H 0.2450 0.0246 0.5478 0.072 Uiso 1 1 calc R U . . .
N2 N 0.1444(5) 0.1310(3) 0.56548(19) 0.0533(10) Uani 1 1 d . . . . .
H14 H 0.118(5) 0.171(3) 0.5453(18) 0.040(13) Uiso 1 1 d . . . . .
C15 C -0.0022(6) 0.0991(3) 0.5887(2) 0.0657(15) Uani 1 1 d . . . . .
H15 H 0.0242 0.0462 0.6054 0.079 Uiso 1 1 calc R U . . .
H16 H -0.0974 0.0934 0.5587 0.079 Uiso 1 1 calc R U . . .
C16 C -0.0454(6) 0.1567(3) 0.6330(2) 0.0671(15) Uani 1 1 d . . . . .
H17 H -0.0705 0.2097 0.6164 0.080 Uiso 1 1 calc R U . . .
H18 H -0.1441 0.1376 0.6479 0.080 Uiso 1 1 calc R U . . .
N3 N 0.0991(5) 0.1623(3) 0.6792(2) 0.0574(11) Uani 1 1 d . . . . .
H19 H 0.113(6) 0.123(3) 0.697(2) 0.055(17) Uiso 1 1 d . . . . .
C17 C 0.0767(7) 0.2258(3) 0.7207(3) 0.0707(16) Uani 1 1 d . . . . .
H20 H -0.0288 0.2169 0.7348 0.085 Uiso 1 1 calc R U . . .
H21 H 0.0703 0.2781 0.7020 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2188(7) 0.2271(4) 0.7699(3) 0.0760(17) Uani 1 1 d . . . . .
H22 H 0.2291 0.1734 0.7865 0.091 Uiso 1 1 calc R U . . .
H23 H 0.1880 0.2635 0.7985 0.091 Uiso 1 1 calc R U . . .
C19 C 0.3922(7) 0.2525(3) 0.7566(3) 0.0692(15) Uani 1 1 d . . . . .
H24 H 0.3833 0.3043 0.7373 0.083 Uiso 1 1 calc R U . . .
H25 H 0.4704 0.2583 0.7915 0.083 Uiso 1 1 calc R U . . .
N4 N 0.4552(5) 0.1910(2) 0.72035(18) 0.0555(11) Uani 1 1 d . . . . .
C20 C 0.5711(6) 0.1433(3) 0.7440(2) 0.0518(12) Uani 1 1 d . . . . .
H26 H 0.6203 0.1552 0.7809 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6310(6) 0.0725(3) 0.71760(18) 0.0435(10) Uani 1 1 d . . . . .
C22 C 0.7918(6) 0.0363(3) 0.73910(18) 0.0475(11) Uani 1 1 d . . . . .
C23 C 0.9009(7) 0.0667(3) 0.7860(2) 0.0625(14) Uani 1 1 d . . . . .
H27 H 0.8687 0.1114 0.8054 0.075 Uiso 1 1 calc R U . . .
C24 C 1.0545(8) 0.0309(4) 0.8036(3) 0.0811(18) Uani 1 1 d . . . . .
H28 H 1.1238 0.0514 0.8351 0.097 Uiso 1 1 calc R U . . .
C25 C 1.1079(8) -0.0347(4) 0.7754(3) 0.089(2) Uani 1 1 d . . . . .
H29 H 1.2126 -0.0579 0.7877 0.107 Uiso 1 1 calc R U . . .
C26 C 1.0084(8) -0.0648(4) 0.7304(3) 0.0774(17) Uani 1 1 d . . . . .
H30 H 1.0463 -0.1081 0.7109 0.093 Uiso 1 1 calc R U . . .
C27 C 0.8458(6) -0.0321(3) 0.7115(2) 0.0576(13) Uani 1 1 d . . . . .
C28 C 0.7362(7) -0.0663(3) 0.6662(2) 0.0655(15) Uani 1 1 d . . . . .
H31 H 0.7714 -0.1114 0.6479 0.079 Uiso 1 1 calc R U . . .
C29 C 0.5828(7) -0.0359(3) 0.6485(2) 0.0571(13) Uani 1 1 d . . . . .
H32 H 0.5107 -0.0625 0.6203 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5283(6) 0.0365(3) 0.67243(18) 0.0439(10) Uani 1 1 d . . . . .
O2 O 0.3783(4) 0.06495(17) 0.64977(13) 0.0496(8) Uani 1 1 d . . . . .
Mn1 Mn 0.32653(8) 0.17360(4) 0.63860(3) 0.04360(18) Uani 1 1 d . . . . .
Sb1 Sb 0.84654(5) 0.22755(2) 0.41333(2) 0.05885(13) Uani 1 1 d . . . . .
F1 F 0.6200(5) 0.2324(4) 0.4176(2) 0.182(3) Uani 1 1 d . . . . .
F2 F 0.8922(5) 0.2370(2) 0.49182(15) 0.1059(13) Uani 1 1 d . . . . .
F3 F 0.8482(9) 0.1195(2) 0.4210(2) 0.188(3) Uani 1 1 d . . . . .
F4 F 1.0710(5) 0.2228(4) 0.4104(2) 0.152(2) Uani 1 1 d . . . . .
F5 F 0.8470(8) 0.3383(2) 0.4081(2) 0.161(2) Uani 1 1 d . . . . .
F6 F 0.7993(6) 0.2201(3) 0.33552(15) 0.1257(16) 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
O1 C1 1.327(5) . ?
O1 Mn1 1.853(3) . ?
C1 C10 1.389(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.353(7) . ?
C2 H1 0.9300 . ?
C3 C4 1.404(7) . ?
C3 H2 0.9300 . ?
C4 C5 1.403(7) . ?
C4 C9 1.410(7) . ?
C5 C6 1.356(9) . ?
C5 H3 0.9300 . ?
C6 C7 1.386(9) . ?
C6 H4 0.9300 . ?
C7 C8 1.362(8) . ?
C7 H5 0.9300 . ?
C8 C9 1.412(7) . ?
C8 H6 0.9300 . ?
C9 C10 1.444(6) . ?
C10 C11 1.427(6) . ?
C11 N1 1.288(5) . ?
C11 H7 0.9300 . ?
N1 C12 1.476(5) . ?
N1 Mn1 2.068(4) . ?
C12 C13 1.518(7) . ?
C12 H8 0.9700 . ?
C12 H9 0.9700 . ?
C13 C14 1.514(7) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C14 N2 1.470(6) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
N2 C15 1.473(6) . ?
N2 Mn1 2.216(4) . ?
N2 H14 0.82(4) . ?
C15 C16 1.503(7) . ?
C15 H15 0.9700 . ?
C15 H16 0.9700 . ?
C16 N3 1.477(7) . ?
C16 H17 0.9700 . ?
C16 H18 0.9700 . ?
N3 C17 1.475(7) . ?
N3 Mn1 2.201(4) . ?
N3 H19 0.78(5) . ?
C17 C18 1.509(8) . ?
C17 H20 0.9700 . ?
C17 H21 0.9700 . ?
C18 C19 1.534(7) . ?
C18 H22 0.9700 . ?
C18 H23 0.9700 . ?
C19 N4 1.474(6) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
N4 C20 1.283(6) . ?
N4 Mn1 2.085(4) . ?
C20 C21 1.446(6) . ?
C20 H26 0.9300 . ?
C21 C30 1.389(6) . ?
C21 C22 1.445(6) . ?
C22 C23 1.406(7) . ?
C22 C27 1.410(7) . ?
C23 C24 1.375(8) . ?
C23 H27 0.9300 . ?
C24 C25 1.380(9) . ?
C24 H28 0.9300 . ?
C25 C26 1.334(8) . ?
C25 H29 0.9300 . ?
C26 C27 1.422(7) . ?
C26 H30 0.9300 . ?
C27 C28 1.405(7) . ?
C28 C29 1.338(7) . ?
C28 H31 0.9300 . ?
C29 C30 1.424(6) . ?
C29 H32 0.9300 . ?
C30 O2 1.329(5) . ?
O2 Mn1 1.854(3) . ?
Sb1 F3 1.796(4) . ?
Sb1 F4 1.816(4) . ?
Sb1 F5 1.835(4) . ?
Sb1 F1 1.839(4) . ?
Sb1 F6 1.843(4) . ?
Sb1 F2 1.861(4) . ?

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
C1 O1 Mn1 129.3(3) . . ?
O1 C1 C10 123.6(4) . . ?
O1 C1 C2 116.4(4) . . ?
C10 C1 C2 119.7(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H1 119.9 . . ?
C1 C2 H1 119.9 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H2 118.7 . . ?
C4 C3 H2 118.7 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 C9 120.6(5) . . ?
C3 C4 C9 118.1(4) . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 H4 120.6 . . ?
C7 C6 H4 120.6 . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 H5 118.7 . . ?
C6 C7 H5 118.7 . . ?
C7 C8 C9 119.9(6) . . ?
C7 C8 H6 120.1 . . ?
C9 C8 H6 120.1 . . ?
C4 C9 C8 117.3(5) . . ?
C4 C9 C10 120.1(4) . . ?
C8 C9 C10 122.6(4) . . ?
C1 C10 C11 119.9(4) . . ?
C1 C10 C9 119.1(4) . . ?
C11 C10 C9 120.0(4) . . ?
N1 C11 C10 126.2(4) . . ?
N1 C11 H7 116.9 . . ?
C10 C11 H7 116.9 . . ?
C11 N1 C12 117.2(4) . . ?
C11 N1 Mn1 123.7(3) . . ?
C12 N1 Mn1 118.0(3) . . ?
N1 C12 C13 110.8(4) . . ?
N1 C12 H8 109.5 . . ?
C13 C12 H8 109.5 . . ?
N1 C12 H9 109.5 . . ?
C13 C12 H9 109.5 . . ?
H8 C12 H9 108.1 . . ?
C14 C13 C12 115.5(4) . . ?
C14 C13 H10 108.4 . . ?
C12 C13 H10 108.4 . . ?
C14 C13 H11 108.4 . . ?
C12 C13 H11 108.4 . . ?
H10 C13 H11 107.5 . . ?
N2 C14 C13 113.2(4) . . ?
N2 C14 H12 108.9 . . ?
C13 C14 H12 108.9 . . ?
N2 C14 H13 108.9 . . ?
C13 C14 H13 108.9 . . ?
H12 C14 H13 107.8 . . ?
C14 N2 C15 112.4(4) . . ?
C14 N2 Mn1 116.4(3) . . ?
C15 N2 Mn1 106.6(3) . . ?
C14 N2 H14 103(3) . . ?
C15 N2 H14 111(3) . . ?
Mn1 N2 H14 107(3) . . ?
N2 C15 C16 108.7(4) . . ?
N2 C15 H15 109.9 . . ?
C16 C15 H15 109.9 . . ?
N2 C15 H16 109.9 . . ?
C16 C15 H16 109.9 . . ?
H15 C15 H16 108.3 . . ?
N3 C16 C15 109.0(4) . . ?
N3 C16 H17 109.9 . . ?
C15 C16 H17 109.9 . . ?
N3 C16 H18 109.9 . . ?
C15 C16 H18 109.9 . . ?
H17 C16 H18 108.3 . . ?
C17 N3 C16 112.6(4) . . ?
C17 N3 Mn1 115.4(3) . . ?
C16 N3 Mn1 106.7(3) . . ?
C17 N3 H19 105(4) . . ?
C16 N3 H19 113(4) . . ?
Mn1 N3 H19 104(4) . . ?
N3 C17 C18 112.2(5) . . ?
N3 C17 H20 109.2 . . ?
C18 C17 H20 109.2 . . ?
N3 C17 H21 109.2 . . ?
C18 C17 H21 109.2 . . ?
H20 C17 H21 107.9 . . ?
C17 C18 C19 116.4(5) . . ?
C17 C18 H22 108.2 . . ?
C19 C18 H22 108.2 . . ?
C17 C18 H23 108.2 . . ?
C19 C18 H23 108.2 . . ?
H22 C18 H23 107.3 . . ?
N4 C19 C18 109.6(4) . . ?
N4 C19 H24 109.7 . . ?
C18 C19 H24 109.7 . . ?
N4 C19 H25 109.7 . . ?
C18 C19 H25 109.7 . . ?
H24 C19 H25 108.2 . . ?
C20 N4 C19 117.2(5) . . ?
C20 N4 Mn1 123.3(3) . . ?
C19 N4 Mn1 118.6(4) . . ?
N4 C20 C21 125.0(4) . . ?
N4 C20 H26 117.5 . . ?
C21 C20 H26 117.5 . . ?
C30 C21 C20 119.2(4) . . ?
C30 C21 C22 119.5(4) . . ?
C20 C21 C22 121.3(4) . . ?
C23 C22 C27 117.4(5) . . ?
C23 C22 C21 123.4(4) . . ?
C27 C22 C21 119.2(4) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H27 119.6 . . ?
C22 C23 H27 119.6 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H28 119.3 . . ?
C25 C24 H28 119.3 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H29 120.2 . . ?
C24 C25 H29 120.2 . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H30 119.2 . . ?
C27 C26 H30 119.2 . . ?
C28 C27 C22 118.8(5) . . ?
C28 C27 C26 122.0(5) . . ?
C22 C27 C26 119.3(5) . . ?
C29 C28 C27 122.1(5) . . ?
C29 C28 H31 119.0 . . ?
C27 C28 H31 119.0 . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H32 119.5 . . ?
C30 C29 H32 119.5 . . ?
O2 C30 C21 124.0(4) . . ?
O2 C30 C29 116.7(4) . . ?
C21 C30 C29 119.3(4) . . ?
C30 O2 Mn1 124.8(3) . . ?
O1 Mn1 O2 176.88(14) . . ?
O1 Mn1 N1 86.90(13) . . ?
O2 Mn1 N1 95.30(14) . . ?
O1 Mn1 N4 95.32(16) . . ?
O2 Mn1 N4 86.02(15) . . ?
N1 Mn1 N4 110.21(15) . . ?
O1 Mn1 N3 85.14(15) . . ?
O2 Mn1 N3 92.15(16) . . ?
N1 Mn1 N3 162.77(17) . . ?
N4 Mn1 N3 85.76(17) . . ?
O1 Mn1 N2 93.02(17) . . ?
O2 Mn1 N2 84.97(15) . . ?
N1 Mn1 N2 85.15(15) . . ?
N4 Mn1 N2 162.86(16) . . ?
N3 Mn1 N2 80.05(17) . . ?
F3 Sb1 F4 88.2(3) . . ?
F3 Sb1 F5 178.0(2) . . ?
F4 Sb1 F5 91.6(3) . . ?
F3 Sb1 F1 91.7(3) . . ?
F4 Sb1 F1 179.1(2) . . ?
F5 Sb1 F1 88.4(3) . . ?
F3 Sb1 F6 92.0(2) . . ?
F4 Sb1 F6 90.7(2) . . ?
F5 Sb1 F6 90.0(2) . . ?
F1 Sb1 F6 90.3(2) . . ?
F3 Sb1 F2 89.0(2) . . ?
F4 Sb1 F2 89.8(2) . . ?
F5 Sb1 F2 89.0(2) . . ?
F1 Sb1 F2 89.2(2) . . ?
F6 Sb1 F2 178.89(17) . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.072

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

data_crystalclear_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 863845'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Cl Mn N4 O6'
_chemical_formula_weight         634.99
_chemical_absolute_configuration ad

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   7.641(3)
_cell_length_b                   12.994(4)
_cell_length_c                   14.716(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1461.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9374
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      28.53

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11689
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3352
_reflns_number_gt                2931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         3328
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 1.0000 0.15481(3) 0.03532(15) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.5000 0.13317(8) 0.0679(3) Uani 1 2 d S . .
O1 O 0.6644(2) 0.89225(13) 0.15547(12) 0.0451(4) Uani 1 1 d . . .
C1 C 0.7582(3) 0.9133(2) 0.30951(19) 0.0466(6) Uani 1 1 d . . .
C2 C 0.7282(4) 0.8545(2) 0.2322(2) 0.0470(7) Uani 1 1 d . . .
C3 C 0.7739(5) 0.7476(3) 0.2326(3) 0.0636(8) Uani 1 1 d . . .
H3 H 0.7585 0.7085 0.1803 0.076 Uiso 1 1 calc R . .
C4 C 0.9238(5) 0.7087(4) 0.4698(3) 0.0880(14) Uani 1 1 d . . .
H4 H 0.9541 0.6394 0.4682 0.106 Uiso 1 1 calc R . .
C5 C 0.8218(4) 0.8635(3) 0.3921(2) 0.0570(8) Uani 1 1 d . . .
C6 C 0.8638(4) 0.7580(3) 0.3890(3) 0.0654(9) Uani 1 1 d . . .
C7 C 0.9372(5) 0.7612(4) 0.5481(3) 0.0899(14) Uani 1 1 d . . .
H7 H 0.9766 0.7277 0.6001 0.108 Uiso 1 1 calc R . .
C8 C 0.8337(5) 0.9151(3) 0.4746(2) 0.0721(10) Uani 1 1 d . . .
H8 H 0.8016 0.9841 0.4777 0.087 Uiso 1 1 calc R . .
C9 C 0.8383(6) 0.7034(3) 0.3074(3) 0.0751(11) Uani 1 1 d . . .
H9 H 0.8674 0.6339 0.3056 0.090 Uiso 1 1 calc R . .
C10 C 0.8930(5) 0.8654(4) 0.5528(2) 0.0851(13) Uani 1 1 d . . .
H10 H 0.9028 0.9011 0.6074 0.102 Uiso 1 1 calc R . .
O2 O 0.6480(6) 0.4783(4) 0.1855(3) 0.1613(17) Uani 1 1 d . . .
O3 O 0.4667(7) 0.4170(3) 0.0807(4) 0.196(2) Uani 1 1 d . . .
C11 C 0.7495(4) 1.0242(2) 0.30370(18) 0.0490(7) Uani 1 1 d . . .
H11 H 0.8117 1.0620 0.3465 0.059 Uiso 1 1 calc R . .
N1 N 0.6620(3) 1.07421(18) 0.24365(14) 0.0436(5) Uani 1 1 d . . .
C12 C 0.5247(5) 1.05594(19) -0.03594(16) 0.0522(7) Uani 1 1 d . . .
H12 H 0.5913 1.0724 -0.0902 0.063 Uiso 1 1 calc R . .
H12A H 0.4204 1.0985 -0.0350 0.063 Uiso 1 1 calc R . .
N2 N 0.6314(3) 1.07530(17) 0.04602(14) 0.0454(5) Uani 1 1 d . . .
H2 H 0.7349 1.0420 0.0379 0.055 Uiso 1 1 calc R . .
C13 C 0.7013(5) 1.1854(2) 0.2309(2) 0.0532(8) Uani 1 1 d . . .
H13 H 0.7775 1.2088 0.2793 0.064 Uiso 1 1 calc R . .
H13A H 0.5934 1.2246 0.2340 0.064 Uiso 1 1 calc R . .
C14 C 0.6729(5) 1.1855(2) 0.0583(2) 0.0568(8) Uani 1 1 d . . .
H14 H 0.5648 1.2237 0.0658 0.068 Uiso 1 1 calc R . .
H14A H 0.7307 1.2109 0.0041 0.068 Uiso 1 1 calc R . .
C15 C 0.7893(5) 1.2043(3) 0.1396(2) 0.0617(8) Uani 1 1 d . . .
H15 H 0.8300 1.2750 0.1377 0.074 Uiso 1 1 calc R . .
H15A H 0.8911 1.1601 0.1349 0.074 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8809(18) . ?
Mn1 O1 1.8809(18) 2_675 ?
Mn1 N1 2.043(2) . ?
Mn1 N1 2.043(2) 2_675 ?
Mn1 N2 2.128(2) 2_675 ?
Mn1 N2 2.128(2) . ?
Cl1 O3 1.351(4) . ?
Cl1 O3 1.351(4) 2_665 ?
Cl1 O2 1.397(4) . ?
Cl1 O2 1.397(4) 2_665 ?
O1 C2 1.324(3) . ?
C1 C2 1.389(4) . ?
C1 C11 1.445(5) . ?
C1 C5 1.461(4) . ?
C2 C3 1.433(4) . ?
C3 C9 1.336(5) . ?
C3 H3 0.9300 . ?
C4 C7 1.344(6) . ?
C4 C6 1.426(5) . ?
C4 H4 0.9300 . ?
C5 C8 1.389(5) . ?
C5 C6 1.408(5) . ?
C6 C9 1.408(6) . ?
C7 C10 1.397(6) . ?
C7 H7 0.9300 . ?
C8 C10 1.396(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N1 1.284(4) . ?
C11 H11 0.9300 . ?
N1 C13 1.487(4) . ?
C12 N2 1.477(4) . ?
C12 C12 1.502(5) 2_675 ?
C12 H12 0.9700 . ?
C12 H12A 0.9700 . ?
N2 C14 1.477(4) . ?
N2 H2 0.9100 . ?
C13 C15 1.522(4) . ?
C13 H13 0.9700 . ?
C13 H13A 0.9700 . ?
C14 C15 1.511(5) . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15 0.9700 . ?
C15 H15A 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 179.41(11) . 2_675 ?
O1 Mn1 N1 86.75(9) . . ?
O1 Mn1 N1 92.87(9) 2_675 . ?
O1 Mn1 N1 92.87(9) . 2_675 ?
O1 Mn1 N1 86.75(9) 2_675 2_675 ?
N1 Mn1 N1 100.41(12) . 2_675 ?
O1 Mn1 N2 88.66(9) . 2_675 ?
O1 Mn1 N2 91.79(9) 2_675 2_675 ?
N1 Mn1 N2 169.92(9) . 2_675 ?
N1 Mn1 N2 88.77(9) 2_675 2_675 ?
O1 Mn1 N2 91.79(9) . . ?
O1 Mn1 N2 88.66(9) 2_675 . ?
N1 Mn1 N2 88.77(9) . . ?
N1 Mn1 N2 169.92(9) 2_675 . ?
N2 Mn1 N2 82.40(13) 2_675 . ?
O3 Cl1 O3 110.2(5) . 2_665 ?
O3 Cl1 O2 107.9(3) . . ?
O3 Cl1 O2 108.9(3) 2_665 . ?
O3 Cl1 O2 108.9(3) . 2_665 ?
O3 Cl1 O2 107.9(3) 2_665 2_665 ?
O2 Cl1 O2 113.1(4) . 2_665 ?
C2 O1 Mn1 121.73(17) . . ?
C2 C1 C11 119.5(2) . . ?
C2 C1 C5 119.6(3) . . ?
C11 C1 C5 120.4(3) . . ?
O1 C2 C1 123.8(3) . . ?
O1 C2 C3 116.9(3) . . ?
C1 C2 C3 119.3(3) . . ?
C9 C3 C2 120.7(4) . . ?
C9 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C7 C4 C6 120.8(4) . . ?
C7 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C8 C5 C6 118.9(3) . . ?
C8 C5 C1 122.3(3) . . ?
C6 C5 C1 118.7(3) . . ?
C5 C6 C9 119.1(3) . . ?
C5 C6 C4 118.9(4) . . ?
C9 C6 C4 121.9(4) . . ?
C4 C7 C10 121.1(4) . . ?
C4 C7 H7 119.5 . . ?
C10 C7 H7 119.5 . . ?
C5 C8 C10 121.2(4) . . ?
C5 C8 H8 119.4 . . ?
C10 C8 H8 119.4 . . ?
C3 C9 C6 122.5(3) . . ?
C3 C9 H9 118.8 . . ?
C6 C9 H9 118.8 . . ?
C7 C10 C8 119.1(4) . . ?
C7 C10 H10 120.5 . . ?
C8 C10 H10 120.5 . . ?
N1 C11 C1 124.7(3) . . ?
N1 C11 H11 117.6 . . ?
C1 C11 H11 117.6 . . ?
C11 N1 C13 118.3(2) . . ?
C11 N1 Mn1 121.1(2) . . ?
C13 N1 Mn1 119.98(18) . . ?
N2 C12 C12 107.7(2) . 2_675 ?
N2 C12 H12 110.2 . . ?
C12 C12 H12 110.2 2_675 . ?
N2 C12 H12A 110.2 . . ?
C12 C12 H12A 110.2 2_675 . ?
H12 C12 H12A 108.5 . . ?
C12 N2 C14 112.5(2) . . ?
C12 N2 Mn1 106.02(17) . . ?
C14 N2 Mn1 117.07(18) . . ?
C12 N2 H2 106.9 . . ?
C14 N2 H2 106.9 . . ?
Mn1 N2 H2 106.9 . . ?
N1 C13 C15 111.0(3) . . ?
N1 C13 H13 109.4 . . ?
C15 C13 H13 109.4 . . ?
N1 C13 H13A 109.4 . . ?
C15 C13 H13A 109.4 . . ?
H13 C13 H13A 108.0 . . ?
N2 C14 C15 112.4(3) . . ?
N2 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
H14 C14 H14A 107.9 . . ?
C14 C15 C13 114.4(3) . . ?
C14 C15 H15 108.7 . . ?
C13 C15 H15 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C13 C15 H15A 108.7 . . ?
H15 C15 H15A 107.6 . . ?

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
O1 Mn1 O1 C2 -1.8(2) 2_675 . . . ?
N1 Mn1 O1 C2 48.4(2) . . . . ?
N1 Mn1 O1 C2 -51.9(2) 2_675 . . . ?
N2 Mn1 O1 C2 -140.6(2) 2_675 . . . ?
N2 Mn1 O1 C2 137.0(2) . . . . ?
Mn1 O1 C2 C1 -33.9(4) . . . . ?
Mn1 O1 C2 C3 148.5(2) . . . . ?
C11 C1 C2 O1 -11.2(4) . . . . ?
C5 C1 C2 O1 177.3(2) . . . . ?
C11 C1 C2 C3 166.4(3) . . . . ?
C5 C1 C2 C3 -5.1(4) . . . . ?
O1 C2 C3 C9 -179.7(3) . . . . ?
C1 C2 C3 C9 2.6(5) . . . . ?
C2 C1 C5 C8 -171.8(3) . . . . ?
C11 C1 C5 C8 16.8(4) . . . . ?
C2 C1 C5 C6 4.8(4) . . . . ?
C11 C1 C5 C6 -166.6(3) . . . . ?
C8 C5 C6 C9 174.8(3) . . . . ?
C1 C5 C6 C9 -1.9(4) . . . . ?
C8 C5 C6 C4 -2.5(5) . . . . ?
C1 C5 C6 C4 -179.2(3) . . . . ?
C7 C4 C6 C5 1.3(5) . . . . ?
C7 C4 C6 C9 -176.0(4) . . . . ?
C6 C4 C7 C10 -0.1(6) . . . . ?
C6 C5 C8 C10 2.6(5) . . . . ?
C1 C5 C8 C10 179.2(3) . . . . ?
C2 C3 C9 C6 0.4(6) . . . . ?
C5 C6 C9 C3 -0.7(5) . . . . ?
C4 C6 C9 C3 176.6(4) . . . . ?
C4 C7 C10 C8 0.1(6) . . . . ?
C5 C8 C10 C7 -1.4(5) . . . . ?
C2 C1 C11 N1 24.5(4) . . . . ?
C5 C1 C11 N1 -164.1(3) . . . . ?
C1 C11 N1 C13 -164.3(3) . . . . ?
C1 C11 N1 Mn1 6.6(4) . . . . ?
O1 Mn1 N1 C11 -35.2(2) . . . . ?
O1 Mn1 N1 C11 144.3(2) 2_675 . . . ?
N1 Mn1 N1 C11 57.10(19) 2_675 . . . ?
N2 Mn1 N1 C11 -98.3(5) 2_675 . . . ?
N2 Mn1 N1 C11 -127.1(2) . . . . ?
O1 Mn1 N1 C13 135.5(2) . . . . ?
O1 Mn1 N1 C13 -44.9(2) 2_675 . . . ?
N1 Mn1 N1 C13 -132.1(2) 2_675 . . . ?
N2 Mn1 N1 C13 72.5(6) 2_675 . . . ?
N2 Mn1 N1 C13 43.7(2) . . . . ?
C12 C12 N2 C14 -174.2(3) 2_675 . . . ?
C12 C12 N2 Mn1 -45.0(3) 2_675 . . . ?
O1 Mn1 N2 C12 104.29(17) . . . . ?
O1 Mn1 N2 C12 -76.10(17) 2_675 . . . ?
N1 Mn1 N2 C12 -169.00(18) . . . . ?
N1 Mn1 N2 C12 -13.2(6) 2_675 . . . ?
N2 Mn1 N2 C12 15.89(13) 2_675 . . . ?
O1 Mn1 N2 C14 -129.3(2) . . . . ?
O1 Mn1 N2 C14 50.4(2) 2_675 . . . ?
N1 Mn1 N2 C14 -42.5(2) . . . . ?
N1 Mn1 N2 C14 113.2(5) 2_675 . . . ?
N2 Mn1 N2 C14 142.3(3) 2_675 . . . ?
C11 N1 C13 C15 110.6(3) . . . . ?
Mn1 N1 C13 C15 -60.4(3) . . . . ?
C12 N2 C14 C15 -177.2(3) . . . . ?
Mn1 N2 C14 C15 59.6(3) . . . . ?
N2 C14 C15 C13 -69.1(4) . . . . ?
N1 C13 C15 C14 67.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_111_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1972270'
loop_
_audit_author_name
_audit_author_address
'Yong-Hua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 F6 Mn N4 O2 Sb'
_chemical_formula_weight         771.30

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'
Sb Sb -0.5866 1.5461 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9515(7)
_cell_length_b                   16.5772(14)
_cell_length_c                   22.8646(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.186(2)
_cell_angle_gamma                90
_cell_volume                     2983.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9329
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    1.402
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18594
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5268
_reflns_number_gt                4429
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0151P)²+4.5465P] 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         5265
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.5114(4) 0.03135(17) 0.67178(13) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.5578(4) -0.04340(18) 0.64847(13) 0.0190(7) Uani 1 1 d . . . . .
H1 H 0.4773 -0.0721 0.6215 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7145(4) -0.07424(19) 0.66401(14) 0.0226(7) Uani 1 1 d . . . . .
H2 H 0.7460 -0.1217 0.6450 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8337(4) -0.03753(18) 0.70812(14) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.9968(4) -0.0711(2) 0.72472(15) 0.0263(8) Uani 1 1 d . . . . .
H3 H 1.0300 -0.1169 0.7042 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1072(4) -0.0387(2) 0.76964(16) 0.0293(8) Uani 1 1 d . . . . .
H4 H 1.2165 -0.0618 0.7805 0.035 Uiso 1 1 calc R U . . .
C7 C 1.0585(4) 0.0287(2) 0.79959(15) 0.0269(8) Uani 1 1 d . . . . .
H5 H 1.1339 0.0502 0.8318 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9029(4) 0.0646(2) 0.78322(14) 0.0212(7) Uani 1 1 d . . . . .
H6 H 0.8738 0.1114 0.8036 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7859(4) 0.03302(18) 0.73664(13) 0.0168(7) Uani 1 1 d . . . . .
C10 C 0.6230(4) 0.07006(18) 0.71572(13) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.5699(4) 0.14329(19) 0.74117(14) 0.0189(7) Uani 1 1 d . . . . .
H7 H 0.6250 0.1579 0.7793 0.023 Uiso 1 1 calc R U . . .
N1 N 0.4522(3) 0.19096(15) 0.71589(11) 0.0175(6) Uani 1 1 d . . . . .
C12 C 0.3917(4) 0.25394(19) 0.75344(16) 0.0255(8) Uani 1 1 d . . . . .
H8 H 0.3748 0.3052 0.7311 0.031 Uiso 1 1 calc R U . . .
H9 H 0.4777 0.2632 0.7886 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2242(4) 0.2273(2) 0.77290(15) 0.0270(8) Uani 1 1 d . . . . .
H10 H 0.2404 0.1735 0.7916 0.032 Uiso 1 1 calc R U . . .
H11 H 0.1949 0.2655 0.8032 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0761(4) 0.22307(19) 0.72290(15) 0.0234(7) Uani 1 1 d . . . . .
H12 H -0.0298 0.2117 0.7395 0.028 Uiso 1 1 calc R U . . .
H13 H 0.0628 0.2760 0.7027 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1019(3) 0.15980(16) 0.67944(12) 0.0188(6) Uani 1 1 d . . . . .
H14 H 0.115(4) 0.1164(19) 0.6970(13) 0.007(8) Uiso 1 1 d . . . . .
C15 C -0.0449(4) 0.15327(19) 0.63182(14) 0.0200(7) Uani 1 1 d . . . . .
H15 H -0.0747 0.2071 0.6147 0.024 Uiso 1 1 calc R U . . .
H16 H -0.1448 0.1315 0.6479 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0037(4) 0.09787(18) 0.58519(14) 0.0194(7) Uani 1 1 d . . . . .
H17 H 0.0294 0.0434 0.6019 0.023 Uiso 1 1 calc R U . . .
H18 H -0.0909 0.0933 0.5522 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1562(3) 0.13233(16) 0.56374(12) 0.0162(6) Uani 1 1 d . . . . .
H19 H 0.119(4) 0.176(2) 0.5452(15) 0.023(9) Uiso 1 1 d . . . . .
C17 C 0.2251(4) 0.07631(18) 0.52294(14) 0.0191(7) Uani 1 1 d . . . . .
H20 H 0.1363 0.0652 0.4889 0.023 Uiso 1 1 calc R U . . .
H21 H 0.2542 0.0246 0.5436 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3812(4) 0.10907(19) 0.50029(14) 0.0189(7) Uani 1 1 d . . . . .
H22 H 0.3503 0.1601 0.4790 0.023 Uiso 1 1 calc R U . . .
H23 H 0.4163 0.0702 0.4714 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5320(4) 0.12496(18) 0.54748(13) 0.0162(6) Uani 1 1 d . . . . .
H24 H 0.5606 0.0753 0.5708 0.019 Uiso 1 1 calc R U . . .
H25 H 0.6320 0.1402 0.5286 0.019 Uiso 1 1 calc R U . . .
N4 N 0.4917(3) 0.19049(14) 0.58690(11) 0.0137(5) Uani 1 1 d . . . . .
C20 C 0.5487(4) 0.26112(18) 0.57506(13) 0.0159(6) Uani 1 1 d . . . . .
H26 H 0.6362 0.2625 0.5508 0.019 Uiso 1 1 calc R U . . .
C21 C 0.4930(4) 0.33716(18) 0.59493(13) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.5804(4) 0.41062(18) 0.58279(13) 0.0169(7) Uani 1 1 d . . . . .
C23 C 0.7411(4) 0.41122(19) 0.56355(14) 0.0207(7) Uani 1 1 d . . . . .
H27 H 0.8000 0.3619 0.5606 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8131(4) 0.4822(2) 0.54912(15) 0.0257(8) Uani 1 1 d . . . . .
H28 H 0.9214 0.4812 0.5361 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7308(4) 0.5563(2) 0.55307(15) 0.0267(8) Uani 1 1 d . . . . .
H29 H 0.7805 0.6048 0.5416 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5772(4) 0.55748(19) 0.57371(15) 0.0240(7) Uani 1 1 d . . . . .
H30 H 0.5217 0.6075 0.5776 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5006(4) 0.48554(18) 0.58925(14) 0.0189(7) Uani 1 1 d . . . . .
C28 C 0.3407(4) 0.48693(19) 0.61019(15) 0.0218(7) Uani 1 1 d . . . . .
H31 H 0.2879 0.5374 0.6151 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2616(4) 0.41838(18) 0.62328(15) 0.0223(7) Uani 1 1 d . . . . .
H32 H 0.1558 0.4214 0.6379 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3356(4) 0.34173(18) 0.61528(14) 0.0178(7) Uani 1 1 d . . . . .
O1 O 0.3619(3) 0.06110(12) 0.64994(9) 0.0166(5) Uani 1 1 d . . . . .
O2 O 0.2451(3) 0.27713(12) 0.62494(10) 0.0194(5) Uani 1 1 d . . . . .
Mn1 Mn 0.31534(6) 0.17071(3) 0.63791(2) 0.01428(11) Uani 1 1 d . . . . .
Sb1 Sb 0.84975(3) 0.23168(2) 0.41721(2) 0.01807(7) Uani 1 1 d . . . . .
F1 F 0.8290(3) 0.12052(11) 0.42550(10) 0.0407(6) Uani 1 1 d . . . . .
F2 F 0.6185(2) 0.24334(14) 0.42021(10) 0.0420(6) Uani 1 1 d . . . . .
F3 F 0.8736(3) 0.34300(11) 0.41109(10) 0.0394(5) Uani 1 1 d . . . . .
F4 F 1.0812(2) 0.21777(12) 0.41543(9) 0.0333(5) Uani 1 1 d . . . . .
F5 F 0.8938(2) 0.24031(11) 0.50003(8) 0.0272(4) Uani 1 1 d . . . . .
F6 F 0.8066(3) 0.22432(13) 0.33476(8) 0.0381(5) 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
C1 O1 1.318(3) . ?
C1 C10 1.398(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.347(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.419(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.412(4) . ?
C4 C9 1.417(4) . ?
C5 C6 1.363(5) . ?
C5 H3 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H4 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H6 0.9500 . ?
C9 C10 1.452(4) . ?
C10 C11 1.435(4) . ?
C11 N1 1.296(4) . ?
C11 H7 0.9500 . ?
N1 C12 1.475(4) . ?
N1 Mn1 1.981(3) . ?
C12 C13 1.528(4) . ?
C12 H8 0.9900 . ?
C12 H9 0.9900 . ?
C13 C14 1.522(5) . ?
C13 H10 0.9900 . ?
C13 H11 0.9900 . ?
C14 N2 1.479(4) . ?
C14 H12 0.9900 . ?
C14 H13 0.9900 . ?
N2 C15 1.482(4) . ?
N2 Mn1 2.067(3) . ?
N2 H14 0.82(3) . ?
C15 C16 1.499(4) . ?
C15 H15 0.9900 . ?
C15 H16 0.9900 . ?
C16 N3 1.485(4) . ?
C16 H17 0.9900 . ?
C16 H18 0.9900 . ?
N3 C17 1.476(4) . ?
N3 Mn1 2.067(3) . ?
N3 H19 0.86(3) . ?
C17 C18 1.513(4) . ?
C17 H20 0.9900 . ?
C17 H21 0.9900 . ?
C18 C19 1.518(4) . ?
C18 H22 0.9900 . ?
C18 H23 0.9900 . ?
C19 N4 1.476(4) . ?
C19 H24 0.9900 . ?
C19 H25 0.9900 . ?
N4 C20 1.298(4) . ?
N4 Mn1 1.975(2) . ?
C20 C21 1.431(4) . ?
C20 H26 0.9500 . ?
C21 C30 1.398(4) . ?
C21 C22 1.448(4) . ?
C22 C23 1.410(4) . ?
C22 C27 1.412(4) . ?
C23 C24 1.370(4) . ?
C23 H27 0.9500 . ?
C24 C25 1.400(5) . ?
C24 H28 0.9500 . ?
C25 C26 1.371(5) . ?
C25 H29 0.9500 . ?
C26 C27 1.408(4) . ?
C26 H30 0.9500 . ?
C27 C28 1.421(5) . ?
C28 C29 1.353(4) . ?
C28 H31 0.9500 . ?
C29 C30 1.423(4) . ?
C29 H32 0.9500 . ?
C30 O2 1.326(4) . ?
O1 Mn1 1.867(2) . ?
O2 Mn1 1.862(2) . ?
Sb1 F2 1.8595(19) . ?
Sb1 F4 1.8611(18) . ?
Sb1 F1 1.8622(19) . ?
Sb1 F3 1.8623(19) . ?
Sb1 F6 1.8714(19) . ?
Sb1 F5 1.8816(18) . ?

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 C1 C10 123.1(3) . . ?
O1 C1 C2 117.0(3) . . ?
C10 C1 C2 119.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H2 119.2 . . ?
C4 C3 H2 119.2 . . ?
C5 C4 C9 119.8(3) . . ?
C5 C4 C3 121.1(3) . . ?
C9 C4 C3 119.0(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H3 119.5 . . ?
C4 C5 H3 119.5 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H4 120.3 . . ?
C7 C6 H4 120.3 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H5 119.5 . . ?
C6 C7 H5 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H6 119.5 . . ?
C9 C8 H6 119.5 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 123.6(3) . . ?
C4 C9 C10 118.9(3) . . ?
C1 C10 C11 119.1(3) . . ?
C1 C10 C9 119.2(3) . . ?
C11 C10 C9 121.6(3) . . ?
N1 C11 C10 124.8(3) . . ?
N1 C11 H7 117.6 . . ?
C10 C11 H7 117.6 . . ?
C11 N1 C12 116.5(3) . . ?
C11 N1 Mn1 124.6(2) . . ?
C12 N1 Mn1 117.4(2) . . ?
N1 C12 C13 109.6(3) . . ?
N1 C12 H8 109.8 . . ?
C13 C12 H8 109.8 . . ?
N1 C12 H9 109.8 . . ?
C13 C12 H9 109.8 . . ?
H8 C12 H9 108.2 . . ?
C14 C13 C12 114.1(3) . . ?
C14 C13 H10 108.7 . . ?
C12 C13 H10 108.7 . . ?
C14 C13 H11 108.7 . . ?
C12 C13 H11 108.7 . . ?
H10 C13 H11 107.6 . . ?
N2 C14 C13 111.8(3) . . ?
N2 C14 H12 109.3 . . ?
C13 C14 H12 109.3 . . ?
N2 C14 H13 109.3 . . ?
C13 C14 H13 109.3 . . ?
H12 C14 H13 107.9 . . ?
C14 N2 C15 112.1(2) . . ?
C14 N2 Mn1 116.61(19) . . ?
C15 N2 Mn1 106.33(19) . . ?
C14 N2 H14 108(2) . . ?
C15 N2 H14 109(2) . . ?
Mn1 N2 H14 104(2) . . ?
N2 C15 C16 108.1(2) . . ?
N2 C15 H15 110.1 . . ?
C16 C15 H15 110.1 . . ?
N2 C15 H16 110.1 . . ?
C16 C15 H16 110.1 . . ?
H15 C15 H16 108.4 . . ?
N3 C16 C15 107.7(2) . . ?
N3 C16 H17 110.2 . . ?
C15 C16 H17 110.2 . . ?
N3 C16 H18 110.2 . . ?
C15 C16 H18 110.2 . . ?
H17 C16 H18 108.5 . . ?
C17 N3 C16 111.1(2) . . ?
C17 N3 Mn1 118.24(19) . . ?
C16 N3 Mn1 106.31(19) . . ?
C17 N3 H19 110(2) . . ?
C16 N3 H19 104(2) . . ?
Mn1 N3 H19 106(2) . . ?
N3 C17 C18 112.8(2) . . ?
N3 C17 H20 109.0 . . ?
C18 C17 H20 109.0 . . ?
N3 C17 H21 109.0 . . ?
C18 C17 H21 109.0 . . ?
H20 C17 H21 107.8 . . ?
C17 C18 C19 115.0(3) . . ?
C17 C18 H22 108.5 . . ?
C19 C18 H22 108.5 . . ?
C17 C18 H23 108.5 . . ?
C19 C18 H23 108.5 . . ?
H22 C18 H23 107.5 . . ?
N4 C19 C18 110.1(2) . . ?
N4 C19 H24 109.6 . . ?
C18 C19 H24 109.6 . . ?
N4 C19 H25 109.6 . . ?
C18 C19 H25 109.6 . . ?
H24 C19 H25 108.2 . . ?
C20 N4 C19 115.1(2) . . ?
C20 N4 Mn1 124.8(2) . . ?
C19 N4 Mn1 118.21(18) . . ?
N4 C20 C21 126.5(3) . . ?
N4 C20 H26 116.7 . . ?
C21 C20 H26 116.7 . . ?
C30 C21 C20 119.0(3) . . ?
C30 C21 C22 119.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C23 C22 C27 117.9(3) . . ?
C23 C22 C21 123.1(3) . . ?
C27 C22 C21 119.0(3) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H27 119.7 . . ?
C22 C23 H27 119.7 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H28 119.2 . . ?
C25 C24 H28 119.2 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H29 120.6 . . ?
C24 C25 H29 120.6 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H30 119.6 . . ?
C27 C26 H30 119.6 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 C28 120.8(3) . . ?
C22 C27 C28 119.1(3) . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H31 119.1 . . ?
C27 C28 H31 119.1 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H32 119.8 . . ?
C30 C29 H32 119.8 . . ?
O2 C30 C21 123.0(3) . . ?
O2 C30 C29 117.1(3) . . ?
C21 C30 C29 119.8(3) . . ?
C1 O1 Mn1 124.72(18) . . ?
C30 O2 Mn1 129.35(19) . . ?
O2 Mn1 O1 174.05(9) . . ?
O2 Mn1 N4 88.32(9) . . ?
O1 Mn1 N4 96.08(10) . . ?
O2 Mn1 N1 95.55(10) . . ?
O1 Mn1 N1 87.72(10) . . ?
N4 Mn1 N1 99.10(10) . . ?
O2 Mn1 N3 91.50(10) . . ?
O1 Mn1 N3 84.65(10) . . ?
N4 Mn1 N3 88.28(10) . . ?
N1 Mn1 N3 169.92(11) . . ?
O2 Mn1 N2 84.76(10) . . ?
O1 Mn1 N2 90.34(10) . . ?
N4 Mn1 N2 169.81(11) . . ?
N1 Mn1 N2 89.04(11) . . ?
N3 Mn1 N2 84.43(11) . . ?
F2 Sb1 F4 178.57(10) . . ?
F2 Sb1 F1 89.81(10) . . ?
F4 Sb1 F1 88.97(10) . . ?
F2 Sb1 F3 90.66(10) . . ?
F4 Sb1 F3 90.55(9) . . ?
F1 Sb1 F3 178.39(10) . . ?
F2 Sb1 F6 90.20(9) . . ?
F4 Sb1 F6 90.57(9) . . ?
F1 Sb1 F6 91.83(10) . . ?
F3 Sb1 F6 89.71(10) . . ?
F2 Sb1 F5 89.89(9) . . ?
F4 Sb1 F5 89.34(8) . . ?
F1 Sb1 F5 88.81(9) . . ?
F3 Sb1 F5 89.65(9) . . ?
F6 Sb1 F5 179.36(9) . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.080

