# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_complex_5a
_database_code_depnum_ccdc_archive 'CCDC 2393836'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_audit_creation_date             2024-12-16T18:41:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C54 H53 Mn N2 O5 P Rh'
_chemical_formula_moiety         'C50 H45 Mn N2 O4 P Rh, C4 H8 O'
_chemical_formula_weight         998.8


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.51570(10)
_cell_length_b                   14.6557(2)
_cell_length_c                   15.2251(2)
_cell_angle_alpha                107.4030(10)
_cell_angle_beta                 110.8530(10)
_cell_angle_gamma                94.5710(10)
_cell_volume                     2435.42(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58042
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      76.81
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.190
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1032

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_coefficient_mu    5.546

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_number            77758
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.492
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_coverage         0
_reflns_number_total             9608
_reflns_number_gt                9172
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+2.3253P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9608
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.43626(19) 0.71904(16) 0.66746(17) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.6276(2) 0.66855(19) 0.6926(2) 0.0344(6) Uani 1 1 d . . . . .
C3 C 0.48869(17) 0.58272(15) 0.76836(15) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.47368(18) 0.42989(15) 0.78461(15) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.36830(18) 0.45469(14) 0.76371(15) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.26175(18) 0.38975(15) 0.74872(17) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.202893 0.371654 0.679154 0.026 Uiso 1 1 calc R U . . .
H6B H 0.227191 0.422955 0.795653 0.026 Uiso 1 1 calc R U . . .
C7 C 0.29984(17) 0.29724(15) 0.76932(15) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.2915 0.300621 0.833084 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4883(2) 0.17481(18) 0.8185(2) 0.0334(5) Uani 1 1 d . . . . .
C9 C 0.6438(2) 0.30962(17) 0.82762(19) 0.0291(5) Uani 1 1 d . . . . .
C11 C 0.5967(2) 0.76831(18) 0.93161(18) 0.0346(5) Uani 1 1 d . . . . .
H11 H 0.577562 0.730829 0.967208 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5262(2) 0.82605(18) 0.8873(2) 0.0390(6) Uani 1 1 d . . . . .
H12 H 0.45195 0.834423 0.887849 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5862(3) 0.86921(18) 0.8419(2) 0.0449(7) Uani 1 1 d . . . . .
H13 H 0.55899 0.91181 0.806442 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6936(2) 0.8382(2) 0.8583(2) 0.0440(7) Uani 1 1 d . . . . .
H14 H 0.750929 0.856334 0.835764 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7007(2) 0.77517(18) 0.9145(2) 0.0365(6) Uani 1 1 d . . . . .
H15 H 0.763352 0.743644 0.936388 0.044 Uiso 1 1 calc R U . . .
C21 C 0.66487(18) 0.50961(15) 0.79835(16) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.75480(19) 0.54223(16) 0.89387(17) 0.0231(4) Uani 1 1 d . . . . .
C23 C 0.8688(2) 0.53859(17) 0.90090(19) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.931622 0.56216 0.96521 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8922(2) 0.50139(18) 0.8161(2) 0.0310(5) Uani 1 1 d . . . . .
C25 C 0.8000(2) 0.46741(17) 0.7225(2) 0.0301(5) Uani 1 1 d . . . . .
H25 H 0.8158 0.442018 0.66431 0.036 Uiso 1 1 calc R U . . .
C26 C 0.68507(19) 0.46944(16) 0.71151(17) 0.0239(4) Uani 1 1 d . . . . .
C27 C 0.7300(2) 0.57429(18) 0.98711(17) 0.0291(5) Uani 1 1 d . . . . .
H27A H 0.660927 0.603618 0.974089 0.044 Uiso 1 1 calc R U . . .
H27B H 0.797452 0.622575 1.042042 0.044 Uiso 1 1 calc R U . . .
H27C H 0.715645 0.51755 1.005869 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0144(2) 0.4924(2) 0.8251(3) 0.0461(7) Uani 1 1 d . . . . .
H28A H 1.022765 0.424814 0.817096 0.069 Uiso 1 1 calc R U . . .
H28B H 1.070828 0.536254 0.891267 0.069 Uiso 1 1 calc R U . . .
H28C H 1.029174 0.510306 0.772739 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5852(2) 0.42573(19) 0.60977(18) 0.0329(5) Uani 1 1 d . . . . .
H29A H 0.539327 0.366182 0.605955 0.049 Uiso 1 1 calc R U . . .
H29B H 0.616177 0.409604 0.557544 0.049 Uiso 1 1 calc R U . . .
H29C H 0.535099 0.472982 0.59967 0.049 Uiso 1 1 calc R U . . .
C31 C 0.27796(17) 0.59206(14) 0.73103(16) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.20530(18) 0.57094(15) 0.63038(16) 0.0217(4) Uani 1 1 d . . . . .
C33 C 0.10643(19) 0.61219(16) 0.60949(17) 0.0256(5) Uani 1 1 d . . . . .
H33 H 0.056452 0.599305 0.541469 0.031 Uiso 1 1 calc R U . . .
C34 C 0.07888(19) 0.67158(16) 0.68524(18) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.15163(19) 0.68785(16) 0.78371(17) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.133166 0.727605 0.836039 0.03 Uiso 1 1 calc R U . . .
C36 C 0.25119(18) 0.64804(15) 0.80911(16) 0.0216(4) Uani 1 1 d . . . . .
C37 C 0.2331(2) 0.50530(17) 0.54777(17) 0.0278(5) Uani 1 1 d . . . . .
H37A H 0.312071 0.531142 0.556048 0.042 Uiso 1 1 calc R U . . .
H37B H 0.1765 0.502684 0.482579 0.042 Uiso 1 1 calc R U . . .
H37C H 0.228648 0.439368 0.550943 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0279(2) 0.71624(19) 0.6632(2) 0.0358(6) Uani 1 1 d . . . . .
H38A H -0.084211 0.685734 0.682576 0.054 Uiso 1 1 calc R U . . .
H38B H -0.063767 0.705337 0.591267 0.054 Uiso 1 1 calc R U . . .
H38C H -0.005021 0.786635 0.701453 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3223(2) 0.66316(18) 0.91741(17) 0.0296(5) Uani 1 1 d . . . . .
H39A H 0.373843 0.616263 0.921161 0.044 Uiso 1 1 calc R U . . .
H39B H 0.269764 0.653205 0.950041 0.044 Uiso 1 1 calc R U . . .
H39C H 0.369476 0.729872 0.951551 0.044 Uiso 1 1 calc R U . . .
C41 C 0.21082(19) 0.16205(16) 0.55696(16) 0.0228(4) Uani 1 1 d . . . . .
C42 C 0.3063(2) 0.20814(17) 0.54902(17) 0.0267(5) Uani 1 1 d . . . . .
H42 H 0.366809 0.255034 0.606946 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3133(2) 0.1855(2) 0.45598(19) 0.0367(6) Uani 1 1 d . . . . .
H43 H 0.378229 0.21753 0.450302 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2265(3) 0.1170(2) 0.37231(19) 0.0388(6) Uani 1 1 d . . . . .
H44 H 0.232376 0.101335 0.309198 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1308(3) 0.07082(19) 0.37912(18) 0.0368(6) Uani 1 1 d . . . . .
H45 H 0.070924 0.02387 0.320761 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1220(2) 0.09285(17) 0.47091(17) 0.0300(5) Uani 1 1 d . . . . .
H46 H 0.056092 0.061234 0.475663 0.036 Uiso 1 1 calc R U . . .
C51 C 0.04919(19) 0.20262(15) 0.65144(16) 0.0225(4) Uani 1 1 d . . . . .
C52 C -0.0101(2) 0.24120(18) 0.57896(18) 0.0304(5) Uani 1 1 d . . . . .
H52 H 0.026638 0.25709 0.539029 0.036 Uiso 1 1 calc R U . . .
C53 C -0.1216(2) 0.25662(19) 0.5645(2) 0.0349(5) Uani 1 1 d . . . . .
H53 H -0.16047 0.283731 0.515401 0.042 Uiso 1 1 calc R U . . .
C54 C -0.1765(2) 0.2328(2) 0.6211(3) 0.0443(7) Uani 1 1 d . . . . .
H54 H -0.25386 0.241964 0.610021 0.053 Uiso 1 1 calc R U . . .
C55 C -0.1191(3) 0.1957(3) 0.6933(3) 0.0567(9) Uani 1 1 d . . . . .
H55 H -0.156649 0.180124 0.732842 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0068(2) 0.1808(2) 0.7092(2) 0.0400(6) Uani 1 1 d . . . . .
H56 H 0.032246 0.155495 0.759838 0.048 Uiso 1 1 calc R U . . .
C61 C 0.21880(18) 0.08786(15) 0.71923(16) 0.0212(4) Uani 1 1 d . . . . .
C62 C 0.2345(2) 0.10092(17) 0.81811(17) 0.0267(5) Uani 1 1 d . . . . .
H62 H 0.235414 0.163131 0.86168 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2487(2) 0.02369(18) 0.85298(19) 0.0324(5) Uani 1 1 d . . . . .
H63 H 0.259635 0.033022 0.920349 0.039 Uiso 1 1 calc R U . . .
C64 C 0.2469(2) -0.06639(17) 0.7900(2) 0.0337(5) Uani 1 1 d . . . . .
H64 H 0.255958 -0.119366 0.813901 0.04 Uiso 1 1 calc R U . . .
C65 C 0.2320(2) -0.08065(17) 0.6924(2) 0.0329(5) Uani 1 1 d . . . . .
H65 H 0.231362 -0.143242 0.649692 0.039 Uiso 1 1 calc R U . . .
C66 C 0.2180(2) -0.00401(17) 0.65603(18) 0.0270(5) Uani 1 1 d . . . . .
H66 H 0.207958 -0.013998 0.588735 0.032 Uiso 1 1 calc R U . . .
C71 C -0.0027(4) 0.1234(5) 0.9392(3) 0.111(2) Uani 1 1 d . . . . .
H71A H 0.018437 0.184914 0.929143 0.133 Uiso 1 1 calc R U . . .
H71B H 0.064713 0.090821 0.948858 0.133 Uiso 1 1 calc R U . . .
C72 C -0.0326(5) 0.1453(5) 1.0305(4) 0.116(2) Uani 1 1 d . . . . .
H72A H -0.009439 0.21596 1.071037 0.14 Uiso 1 1 calc R U . . .
H72B H 0.004182 0.107815 1.073324 0.14 Uiso 1 1 calc R U . . .
C73 C -0.1687(4) 0.1096(4) 0.9781(4) 0.108(2) Uani 1 1 d . . . . .
H73A H -0.193443 0.051122 0.99157 0.129 Uiso 1 1 calc R U . . .
H73B H -0.207773 0.161694 1.002615 0.129 Uiso 1 1 calc R U . . .
C74 C -0.1973(3) 0.0864(3) 0.8724(3) 0.0598(9) Uani 1 1 d . . . . .
H74A H -0.265361 0.030996 0.832584 0.072 Uiso 1 1 calc R U . . .
H74B H -0.217191 0.143503 0.852868 0.072 Uiso 1 1 calc R U . . .
N1 N 0.54619(15) 0.51039(12) 0.78752(12) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.37715(14) 0.54637(12) 0.75417(13) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.36546(15) 0.73174(13) 0.60014(13) 0.0325(4) Uani 1 1 d . . . . .
O2 O 0.6784(2) 0.64729(17) 0.64091(19) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.50463(17) 0.10489(15) 0.8346(2) 0.0547(6) Uani 1 1 d . . . . .
O4 O 0.74022(15) 0.31073(14) 0.84438(17) 0.0423(5) Uani 1 1 d . . . . .
O5 O -0.1010(2) 0.0619(2) 0.85501(19) 0.0767(8) Uani 1 1 d . . . . .
P1 P 0.19950(4) 0.19019(4) 0.67662(4) 0.01850(11) Uani 1 1 d . . . . .
Mn1 Mn 0.55400(3) 0.71406(2) 0.77143(3) 0.02261(9) Uani 1 1 d . . . . .
Rh1 Rh 0.48450(2) 0.29676(2) 0.80037(2) 0.01944(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.168(3) . ?
C1 Mn1 1.763(2) . ?
C2 O2 1.166(3) . ?
C2 Mn1 1.773(3) . ?
C3 N2 1.370(3) . ?
C3 N1 1.372(3) . ?
C3 Mn1 2.011(2) . ?
C4 C5 1.349(3) . ?
C4 N1 1.410(3) . ?
C4 Rh1 2.045(2) . ?
C5 N2 1.394(3) . ?
C5 C6 1.479(3) . ?
C6 C7 1.554(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 P1 1.769(2) . ?
C7 Rh1 2.189(2) . ?
C7 H7 1 . ?
C8 O3 1.140(3) . ?
C8 Rh1 1.890(2) . ?
C9 O4 1.139(3) . ?
C9 Rh1 1.868(2) . ?
C11 C12 1.409(4) . ?
C11 C15 1.418(4) . ?
C11 Mn1 2.170(3) . ?
C11 H11 0.95 . ?
C12 C13 1.412(4) . ?
C12 Mn1 2.173(3) . ?
C12 H12 0.95 . ?
C13 C14 1.415(4) . ?
C13 Mn1 2.138(3) . ?
C13 H13 0.95 . ?
C14 C15 1.423(4) . ?
C14 Mn1 2.127(3) . ?
C14 H14 0.95 . ?
C15 Mn1 2.155(2) . ?
C15 H15 0.95 . ?
C21 C22 1.394(3) . ?
C21 C26 1.398(3) . ?
C21 N1 1.436(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.507(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.95 . ?
C24 C25 1.387(4) . ?
C24 C28 1.507(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 C29 1.508(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C36 1.394(3) . ?
C31 C32 1.397(3) . ?
C31 N2 1.441(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.392(3) . ?
C33 H33 0.95 . ?
C34 C35 1.383(3) . ?
C34 C38 1.509(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.95 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C41 C42 1.386(3) . ?
C41 C46 1.403(3) . ?
C41 P1 1.804(2) . ?
C42 C43 1.391(3) . ?
C42 H42 0.95 . ?
C43 C44 1.373(4) . ?
C43 H43 0.95 . ?
C44 C45 1.380(4) . ?
C44 H44 0.95 . ?
C45 C46 1.384(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.392(3) . ?
C51 C52 1.395(3) . ?
C51 P1 1.817(2) . ?
C52 C53 1.380(3) . ?
C52 H52 0.95 . ?
C53 C54 1.379(4) . ?
C53 H53 0.95 . ?
C54 C55 1.370(4) . ?
C54 H54 0.95 . ?
C55 C56 1.386(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C62 1.397(3) . ?
C61 C66 1.398(3) . ?
C61 P1 1.805(2) . ?
C62 C63 1.385(3) . ?
C62 H62 0.95 . ?
C63 C64 1.373(4) . ?
C63 H63 0.95 . ?
C64 C65 1.377(4) . ?
C64 H64 0.95 . ?
C65 C66 1.391(3) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 O5 1.406(5) . ?
C71 C72 1.515(6) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 C73 1.567(7) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.441(6) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 O5 1.376(4) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?

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 Mn1 172.7(2) . . ?
O2 C2 Mn1 173.8(2) . . ?
N2 C3 N1 102.66(17) . . ?
N2 C3 Mn1 128.36(15) . . ?
N1 C3 Mn1 128.81(15) . . ?
C5 C4 N1 103.79(17) . . ?
C5 C4 Rh1 117.11(15) . . ?
N1 C4 Rh1 139.09(15) . . ?
C4 C5 N2 109.08(18) . . ?
C4 C5 C6 123.46(18) . . ?
N2 C5 C6 127.39(18) . . ?
C5 C6 C7 106.68(16) . . ?
C5 C6 H6A 110.4 . . ?
C7 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 P1 110.53(14) . . ?
C6 C7 Rh1 113.63(13) . . ?
P1 C7 Rh1 115.69(10) . . ?
C6 C7 H7 105.3 . . ?
P1 C7 H7 105.3 . . ?
Rh1 C7 H7 105.3 . . ?
O3 C8 Rh1 171.9(2) . . ?
O4 C9 Rh1 175.0(2) . . ?
C12 C11 C15 109.0(2) . . ?
C12 C11 Mn1 71.18(15) . . ?
C15 C11 Mn1 70.27(15) . . ?
C12 C11 H11 125.5 . . ?
C15 C11 H11 125.5 . . ?
Mn1 C11 H11 124.7 . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 Mn1 69.53(16) . . ?
C11 C12 Mn1 70.96(15) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Mn1 C12 H12 124.9 . . ?
C12 C13 C14 108.4(2) . . ?
C12 C13 Mn1 72.23(15) . . ?
C14 C13 Mn1 70.18(15) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Mn1 C13 H13 123.4 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 Mn1 71.05(15) . . ?
C15 C14 Mn1 71.66(14) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
Mn1 C14 H14 123 . . ?
C11 C15 C14 107.0(2) . . ?
C11 C15 Mn1 71.46(14) . . ?
C14 C15 Mn1 69.52(14) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Mn1 C15 H15 124.2 . . ?
C22 C21 C26 122.0(2) . . ?
C22 C21 N1 119.86(19) . . ?
C26 C21 N1 118.01(19) . . ?
C21 C22 C23 117.9(2) . . ?
C21 C22 C27 121.41(19) . . ?
C23 C22 C27 120.6(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 C28 120.9(2) . . ?
C25 C24 C28 120.1(2) . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 117.8(2) . . ?
C25 C26 C29 121.1(2) . . ?
C21 C26 C29 121.1(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 122.00(19) . . ?
C36 C31 N2 119.12(18) . . ?
C32 C31 N2 118.58(18) . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 C37 120.67(19) . . ?
C33 C32 C37 121.6(2) . . ?
C34 C33 C32 122.0(2) . . ?
C34 C33 H33 119 . . ?
C32 C33 H33 119 . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 C38 119.7(2) . . ?
C33 C34 C38 122.3(2) . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 117.6(2) . . ?
C31 C36 C39 122.55(19) . . ?
C35 C36 C39 119.8(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 119.6(2) . . ?
C42 C41 P1 120.70(17) . . ?
C46 C41 P1 119.69(17) . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.0(2) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 118.1(2) . . ?
C56 C51 P1 120.76(19) . . ?
C52 C51 P1 120.94(17) . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C66 119.2(2) . . ?
C62 C61 P1 118.94(16) . . ?
C66 C61 P1 121.86(17) . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.6(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.5(2) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
O5 C71 C72 108.4(4) . . ?
O5 C71 H71A 110 . . ?
C72 C71 H71A 110 . . ?
O5 C71 H71B 110 . . ?
C72 C71 H71B 110 . . ?
H71A C71 H71B 108.4 . . ?
C71 C72 C73 100.2(4) . . ?
C71 C72 H72A 111.7 . . ?
C73 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C73 C72 H72B 111.7 . . ?
H72A C72 H72B 109.5 . . ?
C74 C73 C72 105.4(4) . . ?
C74 C73 H73A 110.7 . . ?
C72 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C72 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
O5 C74 C73 107.5(4) . . ?
O5 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
O5 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C3 N1 C4 113.45(17) . . ?
C3 N1 C21 124.34(17) . . ?
C4 N1 C21 121.85(16) . . ?
C3 N2 C5 111.01(16) . . ?
C3 N2 C31 127.11(17) . . ?
C5 N2 C31 121.88(17) . . ?
C74 O5 C71 106.3(3) . . ?
C7 P1 C41 112.96(10) . . ?
C7 P1 C61 110.09(10) . . ?
C41 P1 C61 110.08(10) . . ?
C7 P1 C51 111.56(10) . . ?
C41 P1 C51 105.14(10) . . ?
C61 P1 C51 106.74(10) . . ?
C1 Mn1 C2 89.82(11) . . ?
C1 Mn1 C3 97.76(9) . . ?
C2 Mn1 C3 95.63(10) . . ?
C1 Mn1 C14 119.07(10) . . ?
C2 Mn1 C14 90.03(13) . . ?
C3 Mn1 C14 142.77(9) . . ?
C1 Mn1 C13 90.29(10) . . ?
C2 Mn1 C13 117.15(12) . . ?
C3 Mn1 C13 146.31(11) . . ?
C14 Mn1 C13 38.76(11) . . ?
C1 Mn1 C15 154.93(10) . . ?
C2 Mn1 C15 99.97(12) . . ?
C3 Mn1 C15 104.10(9) . . ?
C14 Mn1 C15 38.82(10) . . ?
C13 Mn1 C15 64.68(10) . . ?
C1 Mn1 C11 132.73(10) . . ?
C2 Mn1 C11 136.60(11) . . ?
C3 Mn1 C11 87.55(9) . . ?
C14 Mn1 C11 64.21(11) . . ?
C13 Mn1 C11 63.76(11) . . ?
C15 Mn1 C11 38.27(11) . . ?
C1 Mn1 C12 97.47(10) . . ?
C2 Mn1 C12 153.86(12) . . ?
C3 Mn1 C12 108.10(10) . . ?
C14 Mn1 C12 64.47(12) . . ?
C13 Mn1 C12 38.24(12) . . ?
C15 Mn1 C12 64.26(11) . . ?
C11 Mn1 C12 37.86(10) . . ?
C9 Rh1 C8 87.43(10) . . ?
C9 Rh1 C4 95.23(9) . . ?
C8 Rh1 C4 176.67(10) . . ?
C9 Rh1 C7 174.16(8) . . ?
C8 Rh1 C7 98.33(9) . . ?
C4 Rh1 C7 78.98(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 N2 0.2(2) . . . . ?
Rh1 C4 C5 N2 -179.10(13) . . . . ?
N1 C4 C5 C6 177.20(18) . . . . ?
Rh1 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C7 3.9(3) . . . . ?
N2 C5 C6 C7 -179.59(19) . . . . ?
C5 C6 C7 P1 -135.83(15) . . . . ?
C5 C6 C7 Rh1 -3.8(2) . . . . ?
C15 C11 C12 C13 0.1(3) . . . . ?
Mn1 C11 C12 C13 -60.21(18) . . . . ?
C15 C11 C12 Mn1 60.35(18) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
Mn1 C12 C13 C14 -61.2(2) . . . . ?
C11 C12 C13 Mn1 61.12(17) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
Mn1 C13 C14 C15 -62.52(19) . . . . ?
C12 C13 C14 Mn1 62.48(19) . . . . ?
C12 C11 C15 C14 -0.2(3) . . . . ?
Mn1 C11 C15 C14 60.75(19) . . . . ?
C12 C11 C15 Mn1 -60.91(17) . . . . ?
C13 C14 C15 C11 0.1(3) . . . . ?
Mn1 C14 C15 C11 -62.01(18) . . . . ?
C13 C14 C15 Mn1 62.13(19) . . . . ?
C26 C21 C22 C23 3.4(3) . . . . ?
N1 C21 C22 C23 178.92(18) . . . . ?
C26 C21 C22 C27 -172.7(2) . . . . ?
N1 C21 C22 C27 2.9(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C27 C22 C23 C24 174.4(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C28 -176.3(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C28 C24 C25 C26 176.4(2) . . . . ?
C24 C25 C26 C21 1.7(3) . . . . ?
C24 C25 C26 C29 -175.7(2) . . . . ?
C22 C21 C26 C25 -3.3(3) . . . . ?
N1 C21 C26 C25 -178.97(18) . . . . ?
C22 C21 C26 C29 174.0(2) . . . . ?
N1 C21 C26 C29 -1.6(3) . . . . ?
C36 C31 C32 C33 3.3(3) . . . . ?
N2 C31 C32 C33 176.97(18) . . . . ?
C36 C31 C32 C37 -176.35(19) . . . . ?
N2 C31 C32 C37 -2.6(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C37 C32 C33 C34 178.9(2) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C32 C33 C34 C38 -179.9(2) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C38 C34 C35 C36 179.5(2) . . . . ?
C32 C31 C36 C35 -3.7(3) . . . . ?
N2 C31 C36 C35 -177.35(18) . . . . ?
C32 C31 C36 C39 173.9(2) . . . . ?
N2 C31 C36 C39 0.2(3) . . . . ?
C34 C35 C36 C31 1.6(3) . . . . ?
C34 C35 C36 C39 -176.0(2) . . . . ?
C46 C41 C42 C43 0.0(3) . . . . ?
P1 C41 C42 C43 -179.88(19) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
P1 C41 C46 C45 -179.70(18) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
P1 C51 C52 C53 -175.69(19) . . . . ?
C51 C52 C53 C54 -0.8(4) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C56 -0.8(5) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C52 C51 C56 C55 1.1(4) . . . . ?
P1 C51 C56 C55 176.3(3) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
P1 C61 C62 C63 179.53(19) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C62 C63 C64 C65 0.5(4) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
C64 C65 C66 C61 -0.1(4) . . . . ?
C62 C61 C66 C65 0.4(3) . . . . ?
P1 C61 C66 C65 -179.32(18) . . . . ?
O5 C71 C72 C73 -14.1(7) . . . . ?
C71 C72 C73 C74 -7.1(7) . . . . ?
C72 C73 C74 O5 26.6(6) . . . . ?
N2 C3 N1 C4 0.6(2) . . . . ?
Mn1 C3 N1 C4 176.17(14) . . . . ?
N2 C3 N1 C21 173.86(18) . . . . ?
Mn1 C3 N1 C21 -10.6(3) . . . . ?
C5 C4 N1 C3 -0.5(2) . . . . ?
Rh1 C4 N1 C3 178.47(17) . . . . ?
C5 C4 N1 C21 -173.93(18) . . . . ?
Rh1 C4 N1 C21 5.1(3) . . . . ?
C22 C21 N1 C3 97.9(2) . . . . ?
C26 C21 N1 C3 -86.4(2) . . . . ?
C22 C21 N1 C4 -89.4(2) . . . . ?
C26 C21 N1 C4 86.3(2) . . . . ?
N1 C3 N2 C5 -0.5(2) . . . . ?
Mn1 C3 N2 C5 -176.08(14) . . . . ?
N1 C3 N2 C31 -179.75(18) . . . . ?
Mn1 C3 N2 C31 4.7(3) . . . . ?
C4 C5 N2 C3 0.2(2) . . . . ?
C6 C5 N2 C3 -176.66(19) . . . . ?
C4 C5 N2 C31 179.51(18) . . . . ?
C6 C5 N2 C31 2.6(3) . . . . ?
C36 C31 N2 C3 -94.2(2) . . . . ?
C32 C31 N2 C3 91.9(2) . . . . ?
C36 C31 N2 C5 86.6(2) . . . . ?
C32 C31 N2 C5 -87.2(2) . . . . ?
C73 C74 O5 C71 -36.6(5) . . . . ?
C72 C71 O5 C74 31.6(6) . . . . ?
C6 C7 P1 C41 73.07(16) . . . . ?
Rh1 C7 P1 C41 -57.87(13) . . . . ?
C6 C7 P1 C61 -163.42(14) . . . . ?
Rh1 C7 P1 C61 65.64(13) . . . . ?
C6 C7 P1 C51 -45.12(17) . . . . ?
Rh1 C7 P1 C51 -176.05(10) . . . . ?
C42 C41 P1 C7 13.7(2) . . . . ?
C46 C41 P1 C7 -166.24(17) . . . . ?
C42 C41 P1 C61 -109.83(19) . . . . ?
C46 C41 P1 C61 70.2(2) . . . . ?
C42 C41 P1 C51 135.56(18) . . . . ?
C46 C41 P1 C51 -44.4(2) . . . . ?
C62 C61 P1 C7 43.2(2) . . . . ?
C66 C61 P1 C7 -137.02(18) . . . . ?
C62 C61 P1 C41 168.42(17) . . . . ?
C66 C61 P1 C41 -11.8(2) . . . . ?
C62 C61 P1 C51 -77.98(19) . . . . ?
C66 C61 P1 C51 101.8(2) . . . . ?
C56 C51 P1 C7 -86.4(2) . . . . ?
C52 C51 P1 C7 88.7(2) . . . . ?
C56 C51 P1 C41 150.8(2) . . . . ?
C52 C51 P1 C41 -34.1(2) . . . . ?
C56 C51 P1 C61 33.9(2) . . . . ?
C52 C51 P1 C61 -151.02(19) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./



# END of CIF
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_complex_[3a](OTf)
_database_code_depnum_ccdc_archive 'CCDC 2393838'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_audit_creation_date             2024-12-16T18:43:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C48 H47 Mn N2 O2 P, C F3 O3 S'
_chemical_formula_weight         918.88
_chemical_formula_moiety         'C48 H47 Mn N2 O2 P, C F3 O3 S'
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.6370(2)
_cell_length_b                   8.08020(10)
_cell_length_c                   35.4557(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0470(10)
_cell_angle_gamma                90
_cell_volume                     8764.76(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50982
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      78.91


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3824
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.89

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_number            142973
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.448
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             17843
_reflns_number_gt                14317
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+8.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17843
_refine_ls_number_parameters     1129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1A C 0.35392(8) 0.1417(4) 0.20226(8) 0.0315(6) Uani 1 1 d . . . . .
C1B C 0.10684(9) 0.3117(4) -0.04902(9) 0.0355(7) Uani 1 1 d . . . . .
C2A C 0.39392(9) 0.2135(4) 0.26265(8) 0.0357(7) Uani 1 1 d . . . . .
C2B C 0.14630(11) 0.3601(4) 0.01425(9) 0.0430(7) Uani 1 1 d . . . . .
C3A C 0.39790(7) -0.1243(4) 0.23871(7) 0.0246(5) Uani 1 1 d . . . . .
C3B C 0.14349(8) 0.0279(4) -0.01156(7) 0.0273(6) Uani 1 1 d . . . . .
C4A C 0.45513(8) -0.3057(4) 0.24667(7) 0.0266(5) Uani 1 1 d . . . . .
H4A H 0.48076 -0.356862 0.257486 0.032 Uiso 1 1 calc R U . . .
C4B C 0.19548(9) -0.1743(4) -0.00186(8) 0.0327(6) Uani 1 1 d . . . . .
H4B H 0.218311 -0.237543 0.010245 0.039 Uiso 1 1 calc R U . . .
C5A C 0.43300(8) -0.3517(3) 0.21463(7) 0.0242(5) Uani 1 1 d . . . . .
C5B C 0.17699(8) -0.2011(4) -0.03647(7) 0.0290(6) Uani 1 1 d . . . . .
C6A C 0.44283(8) -0.4876(4) 0.18774(7) 0.0258(5) Uani 1 1 d . . . . .
H6A1 H 0.415338 -0.543 0.178881 0.031 Uiso 1 1 calc R U . . .
H6A2 H 0.461946 -0.570992 0.200724 0.031 Uiso 1 1 calc R U . . .
C6B C 0.18754(9) -0.3300(4) -0.06467(7) 0.0305(6) Uani 1 1 d . . . . .
H6B1 H 0.160159 -0.380946 -0.075254 0.037 Uiso 1 1 calc R U . . .
H6B2 H 0.205474 -0.418052 -0.052107 0.037 Uiso 1 1 calc R U . . .
C7A C 0.46576(8) -0.4158(4) 0.15370(7) 0.0262(5) Uani 1 1 d . . . . .
H7A1 H 0.492974 -0.362094 0.163819 0.031 Uiso 1 1 calc R U . . .
H7A2 H 0.446736 -0.326607 0.14297 0.031 Uiso 1 1 calc R U . . .
C7B C 0.21265(8) -0.2532(4) -0.09671(7) 0.0301(6) Uani 1 1 d . . . . .
H7B1 H 0.239358 -0.201919 -0.084899 0.036 Uiso 1 1 calc R U . . .
H7B2 H 0.19441 -0.16183 -0.107464 0.036 Uiso 1 1 calc R U . . .
C8 C 0.60397(10) -0.3092(5) 0.24448(9) 0.0431(8) Uani 1 1 d . . . . .
C9 C 0.35103(11) -0.3683(5) -0.01372(10) 0.0471(8) Uani 1 1 d . . . . .
C11A C 0.31883(9) -0.1129(4) 0.28041(9) 0.0388(7) Uani 1 1 d . . . . .
H11A H 0.327312 -0.224169 0.285392 0.047 Uiso 1 1 calc R U . . .
C11B C 0.05929(11) 0.0641(5) 0.02336(9) 0.0442(8) Uani 1 1 d . . . . .
H11B H 0.062876 -0.051591 0.027145 0.053 Uiso 1 1 calc R U . . .
C12A C 0.29245(9) -0.0576(4) 0.24856(9) 0.0357(7) Uani 1 1 d . . . . .
H12A H 0.280068 -0.124619 0.228731 0.043 Uiso 1 1 calc R U . . .
C12B C 0.03834(9) 0.1386(5) -0.00884(10) 0.0421(7) Uani 1 1 d . . . . .
H12B H 0.025847 0.083046 -0.030431 0.051 Uiso 1 1 calc R U . . .
C13A C 0.28821(8) 0.1167(4) 0.25210(8) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.272491 0.187274 0.234779 0.041 Uiso 1 1 calc R U . . .
C13B C 0.03957(9) 0.3131(4) -0.00269(9) 0.0401(7) Uani 1 1 d . . . . .
H13B H 0.027803 0.395283 -0.019496 0.048 Uiso 1 1 calc R U . . .
C14A C 0.31126(9) 0.1676(4) 0.28564(8) 0.0369(7) Uani 1 1 d . . . . .
H14A H 0.313674 0.277858 0.294832 0.044 Uiso 1 1 calc R U . . .
C14B C 0.06120(11) 0.3419(5) 0.03252(9) 0.0452(8) Uani 1 1 d . . . . .
H14B H 0.066486 0.447421 0.043662 0.054 Uiso 1 1 calc R U . . .
C15A C 0.33024(10) 0.0244(5) 0.30327(8) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.347506 0.022081 0.326324 0.049 Uiso 1 1 calc R U . . .
C15B C 0.07395(11) 0.1874(5) 0.04888(9) 0.0473(8) Uani 1 1 d . . . . .
H15B H 0.089415 0.170825 0.072521 0.057 Uiso 1 1 calc R U . . .
C21A C 0.44903(8) -0.0861(4) 0.29512(7) 0.0263(5) Uani 1 1 d . . . . .
C21B C 0.18783(9) 0.0174(4) 0.05046(8) 0.0322(6) Uani 1 1 d . . . . .
C22A C 0.47848(8) 0.0449(4) 0.29203(7) 0.0282(6) Uani 1 1 d . . . . .
C22B C 0.16923(9) -0.0584(4) 0.08100(8) 0.0358(7) Uani 1 1 d . . . . .
C23A C 0.49265(8) 0.1272(4) 0.32484(7) 0.0313(6) Uani 1 1 d . . . . .
H23A H 0.512756 0.216129 0.323202 0.038 Uiso 1 1 calc R U . . .
C23B C 0.18556(10) -0.0147(5) 0.11708(8) 0.0417(7) Uani 1 1 d . . . . .
H23B H 0.172827 -0.062247 0.138396 0.05 Uiso 1 1 calc R U . . .
C24A C 0.47822(9) 0.0832(4) 0.36004(8) 0.0349(7) Uani 1 1 d . . . . .
C24B C 0.21975(10) 0.0958(5) 0.12275(8) 0.0432(8) Uani 1 1 d . . . . .
C25A C 0.45027(9) -0.0517(4) 0.36196(8) 0.0345(6) Uani 1 1 d . . . . .
H25A H 0.440829 -0.084843 0.385913 0.041 Uiso 1 1 calc R U . . .
C25B C 0.23690(9) 0.1691(5) 0.09158(9) 0.0416(8) Uani 1 1 d . . . . .
H25B H 0.259771 0.247682 0.095316 0.05 Uiso 1 1 calc R U . . .
C26A C 0.43556(9) -0.1402(4) 0.32993(7) 0.0304(6) Uani 1 1 d . . . . .
C26B C 0.22176(9) 0.1314(4) 0.05496(8) 0.0349(6) Uani 1 1 d . . . . .
C27A C 0.49453(9) 0.0950(4) 0.25438(8) 0.0329(6) Uani 1 1 d . . . . .
H27A H 0.509248 0.202442 0.256755 0.049 Uiso 1 1 calc R U . . .
H27B H 0.469681 0.103396 0.235906 0.049 Uiso 1 1 calc R U . . .
H27C H 0.515133 0.01176 0.245931 0.049 Uiso 1 1 calc R U . . .
C27B C 0.13487(11) -0.1911(5) 0.07685(9) 0.0435(8) Uani 1 1 d . . . . .
H27D H 0.147096 -0.296419 0.08614 0.065 Uiso 1 1 calc R U . . .
H27E H 0.125266 -0.202334 0.050171 0.065 Uiso 1 1 calc R U . . .
H27F H 0.109866 -0.160849 0.09155 0.065 Uiso 1 1 calc R U . . .
C28A C 0.49332(11) 0.1793(5) 0.39492(9) 0.0468(8) Uani 1 1 d . . . . .
H28A H 0.524621 0.160395 0.400317 0.07 Uiso 1 1 calc R U . . .
H28B H 0.477043 0.142237 0.416427 0.07 Uiso 1 1 calc R U . . .
H28C H 0.488067 0.297618 0.390611 0.07 Uiso 1 1 calc R U . . .
C28B C 0.23962(11) 0.1279(6) 0.16186(9) 0.0577(11) Uani 1 1 d . . . . .
H28D H 0.268441 0.07535 0.164565 0.087 Uiso 1 1 calc R U . . .
H28E H 0.220624 0.081848 0.180607 0.087 Uiso 1 1 calc R U . . .
H28F H 0.242717 0.247466 0.165835 0.087 Uiso 1 1 calc R U . . .
C29A C 0.40714(10) -0.2909(4) 0.33406(8) 0.0379(7) Uani 1 1 d . . . . .
H29A H 0.399764 -0.338192 0.309072 0.057 Uiso 1 1 calc R U . . .
H29B H 0.380252 -0.259209 0.345989 0.057 Uiso 1 1 calc R U . . .
H29C H 0.422952 -0.373328 0.349796 0.057 Uiso 1 1 calc R U . . .
C29B C 0.24352(10) 0.2005(5) 0.02123(9) 0.0425(7) Uani 1 1 d . . . . .
H29D H 0.258484 0.304002 0.028327 0.064 Uiso 1 1 calc R U . . .
H29E H 0.22139 0.222094 0.000849 0.064 Uiso 1 1 calc R U . . .
H29F H 0.264832 0.120409 0.012597 0.064 Uiso 1 1 calc R U . . .
C31A C 0.36589(8) -0.2492(4) 0.17861(7) 0.0250(5) Uani 1 1 d . . . . .
C31B C 0.11568(8) -0.0702(4) -0.07542(7) 0.0265(6) Uani 1 1 d . . . . .
C32A C 0.33027(8) -0.3562(4) 0.18182(7) 0.0268(5) Uani 1 1 d . . . . .
C32B C 0.12605(8) 0.0217(4) -0.10686(8) 0.0290(6) Uani 1 1 d . . . . .
C33A C 0.30027(8) -0.3682(4) 0.15088(8) 0.0319(6) Uani 1 1 d . . . . .
H33A H 0.275458 -0.437712 0.152725 0.038 Uiso 1 1 calc R U . . .
C33B C 0.09716(9) 0.0158(4) -0.13871(8) 0.0326(6) Uani 1 1 d . . . . .
H33B H 0.103546 0.078588 -0.160394 0.039 Uiso 1 1 calc R U . . .
C34A C 0.30544(9) -0.2820(4) 0.11743(8) 0.0326(6) Uani 1 1 d . . . . .
C34B C 0.05933(9) -0.0794(4) -0.13946(8) 0.0311(6) Uani 1 1 d . . . . .
C35A C 0.34161(9) -0.1789(4) 0.11531(8) 0.0324(6) Uani 1 1 d . . . . .
H35A H 0.345522 -0.119277 0.092645 0.039 Uiso 1 1 calc R U . . .
C35B C 0.05074(8) -0.1722(4) -0.10788(8) 0.0328(6) Uani 1 1 d . . . . .
H35B H 0.025172 -0.238841 -0.10836 0.039 Uiso 1 1 calc R U . . .
C36A C 0.37234(8) -0.1607(4) 0.14556(7) 0.0270(5) Uani 1 1 d . . . . .
C36B C 0.07845(8) -0.1708(4) -0.07536(7) 0.0296(6) Uani 1 1 d . . . . .
C37A C 0.32375(8) -0.4546(4) 0.21704(8) 0.0301(6) Uani 1 1 d . . . . .
H37A H 0.309636 -0.385014 0.235474 0.045 Uiso 1 1 calc R U . . .
H37B H 0.352154 -0.492355 0.22779 0.045 Uiso 1 1 calc R U . . .
H37C H 0.305201 -0.550663 0.210826 0.045 Uiso 1 1 calc R U . . .
C37B C 0.16659(9) 0.1271(4) -0.10808(8) 0.0337(6) Uani 1 1 d . . . . .
H37D H 0.182987 0.121652 -0.08362 0.051 Uiso 1 1 calc R U . . .
H37E H 0.158213 0.242013 -0.113531 0.051 Uiso 1 1 calc R U . . .
H37F H 0.184906 0.086038 -0.127901 0.051 Uiso 1 1 calc R U . . .
C38A C 0.27296(10) -0.2991(5) 0.08408(9) 0.0446(8) Uani 1 1 d . . . . .
H38A H 0.256366 -0.195944 0.080718 0.067 Uiso 1 1 calc R U . . .
H38B H 0.252842 -0.390333 0.08865 0.067 Uiso 1 1 calc R U . . .
H38C H 0.288585 -0.32201 0.061246 0.067 Uiso 1 1 calc R U . . .
C38B C 0.02858(10) -0.0848(4) -0.17412(9) 0.0404(7) Uani 1 1 d . . . . .
H38D H 0.041453 -0.023846 -0.194693 0.061 Uiso 1 1 calc R U . . .
H38E H 0.000665 -0.033864 -0.168399 0.061 Uiso 1 1 calc R U . . .
H38F H 0.02366 -0.200087 -0.181784 0.061 Uiso 1 1 calc R U . . .
C39A C 0.41088(9) -0.0479(4) 0.14133(8) 0.0313(6) Uani 1 1 d . . . . .
H39A H 0.429613 -0.049953 0.164602 0.047 Uiso 1 1 calc R U . . .
H39B H 0.400503 0.065222 0.136481 0.047 Uiso 1 1 calc R U . . .
H39C H 0.427606 -0.085586 0.120144 0.047 Uiso 1 1 calc R U . . .
C39B C 0.06734(9) -0.2726(4) -0.04181(8) 0.0387(7) Uani 1 1 d . . . . .
H39D H 0.047049 -0.210792 -0.026647 0.058 Uiso 1 1 calc R U . . .
H39E H 0.094092 -0.296974 -0.026434 0.058 Uiso 1 1 calc R U . . .
H39F H 0.053627 -0.376411 -0.050438 0.058 Uiso 1 1 calc R U . . .
C41A C 0.49929(8) -0.4002(4) 0.08067(7) 0.0269(5) Uani 1 1 d . . . . .
C41B C 0.24852(8) -0.2224(4) -0.16772(7) 0.0280(6) Uani 1 1 d . . . . .
C42A C 0.53265(8) -0.2882(4) 0.09124(8) 0.0314(6) Uani 1 1 d . . . . .
H42A H 0.546568 -0.29353 0.115797 0.038 Uiso 1 1 calc R U . . .
C42B C 0.28344(9) -0.1188(4) -0.15645(8) 0.0342(6) Uani 1 1 d . . . . .
H42B H 0.29913 -0.136477 -0.13296 0.041 Uiso 1 1 calc R U . . .
C43A C 0.54518(9) -0.1705(4) 0.06593(8) 0.0342(6) Uani 1 1 d . . . . .
H43A H 0.568104 -0.095621 0.072949 0.041 Uiso 1 1 calc R U . . .
C43B C 0.29485(10) 0.0088(4) -0.17967(9) 0.0401(7) Uani 1 1 d . . . . .
H43B H 0.318877 0.077984 -0.172295 0.048 Uiso 1 1 calc R U . . .
C44A C 0.52452(10) -0.1606(4) 0.03022(8) 0.0376(7) Uani 1 1 d . . . . .
H44A H 0.533462 -0.079663 0.0128 0.045 Uiso 1 1 calc R U . . .
C44B C 0.27173(10) 0.0374(4) -0.21366(8) 0.0372(7) Uani 1 1 d . . . . .
H44B H 0.280159 0.125136 -0.229566 0.045 Uiso 1 1 calc R U . . .
C45A C 0.49090(11) -0.2685(4) 0.01996(8) 0.0432(8) Uani 1 1 d . . . . .
H45A H 0.476466 -0.259823 -0.004346 0.052 Uiso 1 1 calc R U . . .
C45B C 0.23635(10) -0.0615(4) -0.22452(8) 0.0363(7) Uani 1 1 d . . . . .
H45B H 0.220065 -0.039851 -0.24754 0.044 Uiso 1 1 calc R U . . .
C46A C 0.47813(9) -0.3893(4) 0.04484(8) 0.0353(6) Uani 1 1 d . . . . .
H46A H 0.455213 -0.463841 0.037624 0.042 Uiso 1 1 calc R U . . .
C46B C 0.22474(9) -0.1919(4) -0.20181(7) 0.0304(6) Uani 1 1 d . . . . .
H46B H 0.200671 -0.260661 -0.209357 0.037 Uiso 1 1 calc R U . . .
C51A C 0.43417(8) -0.6512(4) 0.09363(7) 0.0258(5) Uani 1 1 d . . . . .
C51B C 0.18480(8) -0.4831(4) -0.15980(7) 0.0273(5) Uani 1 1 d . . . . .
C52A C 0.39190(8) -0.5922(4) 0.09800(8) 0.0307(6) Uani 1 1 d . . . . .
H52A H 0.387075 -0.501078 0.114198 0.037 Uiso 1 1 calc R U . . .
C52B C 0.14152(9) -0.4335(4) -0.15600(8) 0.0332(6) Uani 1 1 d . . . . .
H52B H 0.134884 -0.348505 -0.138691 0.04 Uiso 1 1 calc R U . . .
C53A C 0.35698(9) -0.6684(4) 0.07834(9) 0.0377(7) Uani 1 1 d . . . . .
H53A H 0.328102 -0.62949 0.081298 0.045 Uiso 1 1 calc R U . . .
C53B C 0.10842(9) -0.5097(4) -0.17777(9) 0.0394(7) Uani 1 1 d . . . . .
H53B H 0.078886 -0.478335 -0.174969 0.047 Uiso 1 1 calc R U . . .
C54A C 0.36377(9) -0.8000(4) 0.05458(8) 0.0377(7) Uani 1 1 d . . . . .
H54A H 0.339609 -0.85041 0.041173 0.045 Uiso 1 1 calc R U . . .
C54B C 0.11806(10) -0.6313(4) -0.20358(9) 0.0395(7) Uani 1 1 d . . . . .
H54B H 0.095163 -0.681841 -0.218582 0.047 Uiso 1 1 calc R U . . .
C55A C 0.40571(9) -0.8590(4) 0.05014(8) 0.0350(6) Uani 1 1 d . . . . .
H55A H 0.410251 -0.949477 0.033695 0.042 Uiso 1 1 calc R U . . .
C55B C 0.16122(10) -0.6798(4) -0.20763(8) 0.0378(7) Uani 1 1 d . . . . .
H55B H 0.167766 -0.762159 -0.225592 0.045 Uiso 1 1 calc R U . . .
C56A C 0.44111(9) -0.7855(4) 0.06984(7) 0.0311(6) Uani 1 1 d . . . . .
H56A H 0.469848 -0.826347 0.067127 0.037 Uiso 1 1 calc R U . . .
C56B C 0.19446(9) -0.6076(4) -0.18544(8) 0.0340(6) Uani 1 1 d . . . . .
H56B H 0.223827 -0.642645 -0.187605 0.041 Uiso 1 1 calc R U . . .
C61A C 0.52160(8) -0.6948(4) 0.12799(7) 0.0257(5) Uani 1 1 d . . . . .
C61B C 0.27122(8) -0.5210(4) -0.12134(7) 0.0264(5) Uani 1 1 d . . . . .
C62A C 0.56230(8) -0.6936(4) 0.11233(8) 0.0304(6) Uani 1 1 d . . . . .
H62A H 0.569173 -0.611027 0.09451 0.036 Uiso 1 1 calc R U . . .
C62B C 0.31183(8) -0.5219(4) -0.13700(8) 0.0314(6) Uani 1 1 d . . . . .
H62B H 0.318287 -0.444382 -0.15607 0.038 Uiso 1 1 calc R U . . .
C63A C 0.59279(9) -0.8144(4) 0.12304(9) 0.0383(7) Uani 1 1 d . . . . .
H63A H 0.620764 -0.813735 0.112691 0.046 Uiso 1 1 calc R U . . .
C63B C 0.34297(9) -0.6377(4) -0.12440(9) 0.0373(7) Uani 1 1 d . . . . .
H63B H 0.370821 -0.63955 -0.134955 0.045 Uiso 1 1 calc R U . . .
C64A C 0.58263(10) -0.9350(4) 0.14859(9) 0.0398(7) Uani 1 1 d . . . . .
H64A H 0.603647 -1.017235 0.1557 0.048 Uiso 1 1 calc R U . . .
C64B C 0.33343(10) -0.7506(4) -0.09645(9) 0.0388(7) Uani 1 1 d . . . . .
H64B H 0.354986 -0.827928 -0.087649 0.047 Uiso 1 1 calc R U . . .
C65A C 0.54174(10) -0.9375(4) 0.16413(8) 0.0350(6) Uani 1 1 d . . . . .
H65A H 0.534816 -1.021083 0.181674 0.042 Uiso 1 1 calc R U . . .
C65B C 0.29238(10) -0.7509(4) -0.08123(8) 0.0356(6) Uani 1 1 d . . . . .
H65B H 0.285707 -0.829479 -0.062462 0.043 Uiso 1 1 calc R U . . .
C66A C 0.51131(9) -0.8167(4) 0.15369(7) 0.0307(6) Uani 1 1 d . . . . .
H66A H 0.483389 -0.817215 0.164135 0.037 Uiso 1 1 calc R U . . .
C66B C 0.26144(8) -0.6357(4) -0.09372(8) 0.0298(6) Uani 1 1 d . . . . .
H66B H 0.233446 -0.634854 -0.083408 0.036 Uiso 1 1 calc R U . . .
N1A N 0.43384(6) -0.1699(3) 0.26114(6) 0.0242(4) Uani 1 1 d . . . . .
N1B N 0.17512(7) -0.0374(3) 0.01301(6) 0.0291(5) Uani 1 1 d . . . . .
N2A N 0.39801(6) -0.2382(3) 0.20986(6) 0.0222(4) Uani 1 1 d . . . . .
N2B N 0.14538(6) -0.0747(3) -0.04242(6) 0.0250(5) Uani 1 1 d . . . . .
O1A O 0.35013(7) 0.2117(3) 0.17312(6) 0.0404(5) Uani 1 1 d . . . . .
O1B O 0.10461(7) 0.3832(3) -0.07782(6) 0.0406(5) Uani 1 1 d . . . . .
O2A O 0.41438(7) 0.3292(3) 0.27289(7) 0.0457(6) Uani 1 1 d . . . . .
O2B O 0.17011(8) 0.4616(3) 0.02677(8) 0.0576(7) Uani 1 1 d . . . . .
O3 O 0.57049(7) -0.3787(3) 0.17931(5) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.55176(8) -0.5514(3) 0.23239(6) 0.0480(6) Uani 1 1 d . . . . .
O5 O 0.62500(8) -0.5700(4) 0.20875(7) 0.0551(7) Uani 1 1 d . . . . .
O6 O 0.31741(7) -0.1867(3) -0.06656(6) 0.0484(6) Uani 1 1 d . . . . .
O7 O 0.31344(8) -0.0946(3) -0.00191(7) 0.0558(6) Uani 1 1 d . . . . .
O8 O 0.38283(8) -0.0904(3) -0.03224(6) 0.0507(6) Uani 1 1 d . . . . .
F1 F 0.57125(7) -0.2053(3) 0.25104(6) 0.0547(5) Uani 1 1 d . . . . .
F2 F 0.63611(7) -0.2198(3) 0.23013(6) 0.0627(6) Uani 1 1 d . . . . .
F3 F 0.61953(6) -0.3682(3) 0.27777(5) 0.0529(5) Uani 1 1 d . . . . .
F4 F 0.37651(9) -0.4512(3) -0.03647(8) 0.0829(8) Uani 1 1 d . . . . .
F5 F 0.31457(8) -0.4563(3) -0.01065(7) 0.0668(6) Uani 1 1 d . . . . .
F6 F 0.37123(8) -0.3654(4) 0.02065(7) 0.0767(8) Uani 1 1 d . . . . .
P1A P 0.48039(2) -0.54474(9) 0.11478(2) 0.02346(14) Uani 1 1 d . . . . .
P1B P 0.22949(2) -0.37578(9) -0.13587(2) 0.02549(15) Uani 1 1 d . . . . .
S1 S 0.58559(2) -0.47313(11) 0.21253(2) 0.03762(17) Uani 1 1 d . . . . .
S2 S 0.33989(2) -0.16089(9) -0.03045(2) 0.03201(16) Uani 1 1 d . . . . .
Mn1A Mn 0.35562(2) 0.05967(6) 0.24819(2) 0.02562(11) Uani 1 1 d . . . . .
Mn2 Mn 0.10480(2) 0.22478(6) -0.00336(2) 0.03028(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A O1A 1.178(3) . ?
C1A Mn1A 1.757(3) . ?
C1B O1B 1.172(4) . ?
C1B Mn2 1.769(3) . ?
C2A O2A 1.172(4) . ?
C2A Mn1A 1.767(3) . ?
C2B O2B 1.170(4) . ?
C2B Mn2 1.765(3) . ?
C3A N1A 1.374(3) . ?
C3A N2A 1.376(3) . ?
C3A Mn1A 2.012(3) . ?
C3B N1B 1.374(3) . ?
C3B N2B 1.377(3) . ?
C3B Mn2 2.014(3) . ?
C4A C5A 1.344(4) . ?
C4A N1A 1.388(3) . ?
C4A H4A 0.95 . ?
C4B C5B 1.341(4) . ?
C4B N1B 1.388(4) . ?
C4B H4B 0.95 . ?
C5A N2A 1.414(3) . ?
C5A C6A 1.495(4) . ?
C5B N2B 1.415(3) . ?
C5B C6B 1.491(4) . ?
C6A C7A 1.542(3) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C6B C7B 1.536(4) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C7A P1A 1.805(3) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C7B P1B 1.803(3) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C8 F3 1.337(4) . ?
C8 F1 1.337(4) . ?
C8 F2 1.343(4) . ?
C8 S1 1.813(4) . ?
C9 F5 1.333(4) . ?
C9 F4 1.332(4) . ?
C9 F6 1.337(4) . ?
C9 S2 1.805(4) . ?
C11A C15A 1.407(5) . ?
C11A C12A 1.425(4) . ?
C11A Mn1A 2.158(3) . ?
C11A H11A 0.95 . ?
C11B C15B 1.403(5) . ?
C11B C12B 1.414(5) . ?
C11B Mn2 2.161(3) . ?
C11B H11B 0.95 . ?
C12A C13A 1.421(5) . ?
C12A Mn1A 2.156(3) . ?
C12A H12A 0.95 . ?
C12B C13B 1.428(5) . ?
C12B Mn2 2.151(3) . ?
C12B H12B 0.95 . ?
C13A C14A 1.412(4) . ?
C13A Mn1A 2.128(3) . ?
C13A H13A 0.95 . ?
C13B C14B 1.402(5) . ?
C13B Mn2 2.124(3) . ?
C13B H13B 0.95 . ?
C14A C15A 1.424(5) . ?
C14A Mn1A 2.136(3) . ?
C14A H14A 0.95 . ?
C14B C15B 1.423(5) . ?
C14B Mn2 2.117(3) . ?
C14B H14B 0.95 . ?
C15A Mn1A 2.159(3) . ?
C15A H15A 0.95 . ?
C15B Mn2 2.145(3) . ?
C15B H15B 0.95 . ?
C21A C26A 1.392(4) . ?
C21A C22A 1.399(4) . ?
C21A N1A 1.438(3) . ?
C21B C22B 1.392(4) . ?
C21B C26B 1.392(4) . ?
C21B N1B 1.434(3) . ?
C22A C23A 1.389(4) . ?
C22A C27A 1.502(4) . ?
C22B C23B 1.394(4) . ?
C22B C27B 1.504(4) . ?
C23A C24A 1.392(4) . ?
C23A H23A 0.95 . ?
C23B C24B 1.383(5) . ?
C23B H23B 0.95 . ?
C24A C25A 1.390(4) . ?
C24A C28A 1.512(4) . ?
C24B C25B 1.382(5) . ?
C24B C28B 1.507(4) . ?
C25A C26A 1.396(4) . ?
C25A H25A 0.95 . ?
C25B C26B 1.389(4) . ?
C25B H25B 0.95 . ?
C26A C29A 1.509(4) . ?
C26B C29B 1.507(4) . ?
C27A H27A 0.98 . ?
C27A H27B 0.98 . ?
C27A H27C 0.98 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29A H29A 0.98 . ?
C29A H29B 0.98 . ?
C29A H29C 0.98 . ?
C29B H29D 0.98 . ?
C29B H29E 0.98 . ?
C29B H29F 0.98 . ?
C31A C36A 1.396(4) . ?
C31A C32A 1.402(4) . ?
C31A N2A 1.445(3) . ?
C31B C32B 1.390(4) . ?
C31B C36B 1.401(4) . ?
C31B N2B 1.444(3) . ?
C32A C33A 1.397(4) . ?
C32A C37A 1.503(4) . ?
C32B C33B 1.398(4) . ?
C32B C37B 1.509(4) . ?
C33A C34A 1.392(4) . ?
C33A H33A 0.95 . ?
C33B C34B 1.391(4) . ?
C33B H33B 0.95 . ?
C34A C35A 1.391(4) . ?
C34A C38A 1.511(4) . ?
C34B C35B 1.384(4) . ?
C34B C38B 1.509(4) . ?
C35A C36A 1.397(4) . ?
C35A H35A 0.95 . ?
C35B C36B 1.395(4) . ?
C35B H35B 0.95 . ?
C36A C39A 1.505(4) . ?
C36B C39B 1.500(4) . ?
C37A H37A 0.98 . ?
C37A H37B 0.98 . ?
C37A H37C 0.98 . ?
C37B H37D 0.98 . ?
C37B H37E 0.98 . ?
C37B H37F 0.98 . ?
C38A H38A 0.98 . ?
C38A H38B 0.98 . ?
C38A H38C 0.98 . ?
C38B H38D 0.98 . ?
C38B H38E 0.98 . ?
C38B H38F 0.98 . ?
C39A H39A 0.98 . ?
C39A H39B 0.98 . ?
C39A H39C 0.98 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?
C41A C46A 1.398(4) . ?
C41A C42A 1.401(4) . ?
C41A P1A 1.799(3) . ?
C41B C46B 1.400(4) . ?
C41B C42B 1.399(4) . ?
C41B P1B 1.795(3) . ?
C42A C43A 1.376(4) . ?
C42A H42A 0.95 . ?
C42B C43B 1.376(4) . ?
C42B H42B 0.95 . ?
C43A C44A 1.387(4) . ?
C43A H43A 0.95 . ?
C43B C44B 1.385(4) . ?
C43B H43B 0.95 . ?
C44A C45A 1.383(4) . ?
C44A H44A 0.95 . ?
C44B C45B 1.385(4) . ?
C44B H44B 0.95 . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.95 . ?
C45B C46B 1.384(4) . ?
C45B H45B 0.95 . ?
C46A H46A 0.95 . ?
C46B H46B 0.95 . ?
C51A C52A 1.397(4) . ?
C51A C56A 1.397(4) . ?
C51A P1A 1.787(3) . ?
C51B C52B 1.399(4) . ?
C51B C56B 1.399(4) . ?
C51B P1B 1.795(3) . ?
C52A C53A 1.389(4) . ?
C52A H52A 0.95 . ?
C52B C53B 1.386(4) . ?
C52B H52B 0.95 . ?
C53A C54A 1.379(5) . ?
C53A H53A 0.95 . ?
C53B C54B 1.385(5) . ?
C53B H53B 0.95 . ?
C54A C55A 1.387(4) . ?
C54A H54A 0.95 . ?
C54B C55B 1.394(4) . ?
C54B H54B 0.95 . ?
C55A C56A 1.392(4) . ?
C55A H55A 0.95 . ?
C55B C56B 1.382(4) . ?
C55B H55B 0.95 . ?
C56A H56A 0.95 . ?
C56B H56B 0.95 . ?
C61A C66A 1.389(4) . ?
C61A C62A 1.392(3) . ?
C61A P1A 1.795(3) . ?
C61B C62B 1.389(3) . ?
C61B C66B 1.392(4) . ?
C61B P1B 1.791(3) . ?
C62A C63A 1.390(4) . ?
C62A H62A 0.95 . ?
C62B C63B 1.393(4) . ?
C62B H62B 0.95 . ?
C63A C64A 1.378(5) . ?
C63A H63A 0.95 . ?
C63B C64B 1.389(4) . ?
C63B H63B 0.95 . ?
C64A C65A 1.395(4) . ?
C64A H64A 0.95 . ?
C64B C65B 1.395(4) . ?
C64B H64B 0.95 . ?
C65A C66A 1.386(4) . ?
C65A H65A 0.95 . ?
C65B C66B 1.384(4) . ?
C65B H65B 0.95 . ?
C66A H66A 0.95 . ?
C66B H66B 0.95 . ?
O3 S1 1.458(2) . ?
O4 S1 1.431(2) . ?
O5 S1 1.451(2) . ?
O6 S2 1.436(2) . ?
O7 S2 1.434(2) . ?
O8 S2 1.438(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
O1A C1A Mn1A 172.3(3) . . ?
O1B C1B Mn2 171.8(3) . . ?
O2A C2A Mn1A 170.7(3) . . ?
O2B C2B Mn2 172.5(3) . . ?
N1A C3A N2A 102.5(2) . . ?
N1A C3A Mn1A 127.21(19) . . ?
N2A C3A Mn1A 130.21(17) . . ?
N1B C3B N2B 102.4(2) . . ?
N1B C3B Mn2 127.78(19) . . ?
N2B C3B Mn2 129.84(19) . . ?
C5A C4A N1A 107.8(2) . . ?
C5A C4A H4A 126.1 . . ?
N1A C4A H4A 126.1 . . ?
C5B C4B N1B 107.4(2) . . ?
C5B C4B H4B 126.3 . . ?
N1B C4B H4B 126.3 . . ?
C4A C5A N2A 105.5(2) . . ?
C4A C5A C6A 129.2(2) . . ?
N2A C5A C6A 125.2(2) . . ?
C4B C5B N2B 105.8(2) . . ?
C4B C5B C6B 129.0(3) . . ?
N2B C5B C6B 125.1(2) . . ?
C5A C6A C7A 109.8(2) . . ?
C5A C6A H6A1 109.7 . . ?
C7A C6A H6A1 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
C7A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C5B C6B C7B 110.4(2) . . ?
C5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
C5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C6A C7A P1A 121.5(2) . . ?
C6A C7A H7A1 106.9 . . ?
P1A C7A H7A1 106.9 . . ?
C6A C7A H7A2 106.9 . . ?
P1A C7A H7A2 106.9 . . ?
H7A1 C7A H7A2 106.7 . . ?
C6B C7B P1B 121.5(2) . . ?
C6B C7B H7B1 107 . . ?
P1B C7B H7B1 107 . . ?
C6B C7B H7B2 107 . . ?
P1B C7B H7B2 107 . . ?
H7B1 C7B H7B2 106.7 . . ?
F3 C8 F1 107.8(3) . . ?
F3 C8 F2 107.0(2) . . ?
F1 C8 F2 107.5(3) . . ?
F3 C8 S1 112.0(3) . . ?
F1 C8 S1 110.9(2) . . ?
F2 C8 S1 111.5(2) . . ?
F5 C9 F4 107.6(3) . . ?
F5 C9 F6 106.5(3) . . ?
F4 C9 F6 107.6(3) . . ?
F5 C9 S2 112.2(2) . . ?
F4 C9 S2 112.0(2) . . ?
F6 C9 S2 110.7(3) . . ?
C15A C11A C12A 108.8(3) . . ?
C15A C11A Mn1A 71.01(18) . . ?
C12A C11A Mn1A 70.63(16) . . ?
C15A C11A H11A 125.6 . . ?
C12A C11A H11A 125.6 . . ?
Mn1A C11A H11A 124.4 . . ?
C15B C11B C12B 109.6(3) . . ?
C15B C11B Mn2 70.38(19) . . ?
C12B C11B Mn2 70.49(18) . . ?
C15B C11B H11B 125.2 . . ?
C12B C11B H11B 125.2 . . ?
Mn2 C11B H11B 125.5 . . ?
C13A C12A C11A 106.9(3) . . ?
C13A C12A Mn1A 69.57(16) . . ?
C11A C12A Mn1A 70.80(16) . . ?
C13A C12A H12A 126.5 . . ?
C11A C12A H12A 126.5 . . ?
Mn1A C12A H12A 124.7 . . ?
C11B C12B C13B 106.9(3) . . ?
C11B C12B Mn2 71.22(18) . . ?
C13B C12B Mn2 69.46(18) . . ?
C11B C12B H12B 126.6 . . ?
C13B C12B H12B 126.6 . . ?
Mn2 C12B H12B 124.4 . . ?
C14A C13A C12A 108.6(3) . . ?
C14A C13A Mn1A 70.99(16) . . ?
C12A C13A Mn1A 71.69(16) . . ?
C14A C13A H13A 125.7 . . ?
C12A C13A H13A 125.7 . . ?
Mn1A C13A H13A 123.3 . . ?
C14B C13B C12B 107.9(3) . . ?
C14B C13B Mn2 70.42(17) . . ?
C12B C13B Mn2 71.53(17) . . ?
C14B C13B H13B 126.1 . . ?
C12B C13B H13B 126.1 . . ?
Mn2 C13B H13B 123.6 . . ?
C13A C14A C15A 107.9(3) . . ?
C13A C14A Mn1A 70.34(16) . . ?
C15A C14A Mn1A 71.50(17) . . ?
C13A C14A H14A 126.1 . . ?
C15A C14A H14A 126.1 . . ?
Mn1A C14A H14A 123.7 . . ?
C13B C14B C15B 108.9(3) . . ?
C13B C14B Mn2 70.98(17) . . ?
C15B C14B Mn2 71.59(18) . . ?
C13B C14B H14B 125.5 . . ?
C15B C14B H14B 125.5 . . ?
Mn2 C14B H14B 123.5 . . ?
C11A C15A C14A 107.7(3) . . ?
C11A C15A Mn1A 70.94(16) . . ?
C14A C15A Mn1A 69.78(16) . . ?
C11A C15A H15A 126.1 . . ?
C14A C15A H15A 126.1 . . ?
Mn1A C15A H15A 124.8 . . ?
C11B C15B C14B 106.8(3) . . ?
C11B C15B Mn2 71.58(18) . . ?
C14B C15B Mn2 69.41(18) . . ?
C11B C15B H15B 126.6 . . ?
C14B C15B H15B 126.6 . . ?
Mn2 C15B H15B 124 . . ?
C26A C21A C22A 122.0(2) . . ?
C26A C21A N1A 119.8(2) . . ?
C22A C21A N1A 118.2(2) . . ?
C22B C21B C26B 122.4(3) . . ?
C22B C21B N1B 118.8(3) . . ?
C26B C21B N1B 118.3(3) . . ?
C23A C22A C21A 118.1(2) . . ?
C23A C22A C27A 120.8(3) . . ?
C21A C22A C27A 121.1(2) . . ?
C23B C22B C21B 117.4(3) . . ?
C23B C22B C27B 119.0(3) . . ?
C21B C22B C27B 123.4(3) . . ?
C22A C23A C24A 121.9(3) . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A H23A 119.1 . . ?
C24B C23B C22B 121.9(3) . . ?
C24B C23B H23B 119 . . ?
C22B C23B H23B 119 . . ?
C23A C24A C25A 118.0(3) . . ?
C23A C24A C28A 120.3(3) . . ?
C25A C24A C28A 121.7(3) . . ?
C25B C24B C23B 118.5(3) . . ?
C25B C24B C28B 120.7(3) . . ?
C23B C24B C28B 120.7(3) . . ?
C26A C25A C24A 122.3(3) . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A H25A 118.8 . . ?
C24B C25B C26B 122.1(3) . . ?
C24B C25B H25B 118.9 . . ?
C26B C25B H25B 118.9 . . ?
C21A C26A C25A 117.5(3) . . ?
C21A C26A C29A 122.6(3) . . ?
C25A C26A C29A 119.8(2) . . ?
C25B C26B C21B 117.5(3) . . ?
C25B C26B C29B 121.4(3) . . ?
C21B C26B C29B 120.9(3) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C36A C31A C32A 122.0(2) . . ?
C36A C31A N2A 119.4(2) . . ?
C32A C31A N2A 118.5(2) . . ?
C32B C31B C36B 122.1(2) . . ?
C32B C31B N2B 120.1(2) . . ?
C36B C31B N2B 117.5(2) . . ?
C33A C32A C31A 117.5(2) . . ?
C33A C32A C37A 120.3(2) . . ?
C31A C32A C37A 122.2(2) . . ?
C31B C32B C33B 117.9(2) . . ?
C31B C32B C37B 123.2(2) . . ?
C33B C32B C37B 118.9(3) . . ?
C34A C33A C32A 122.3(3) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C34B C33B C32B 121.7(3) . . ?
C34B C33B H33B 119.1 . . ?
C32B C33B H33B 119.1 . . ?
C35A C34A C33A 118.2(2) . . ?
C35A C34A C38A 120.4(3) . . ?
C33A C34A C38A 121.4(3) . . ?
C33B C34B C35B 118.6(2) . . ?
C33B C34B C38B 121.0(3) . . ?
C35B C34B C38B 120.4(3) . . ?
C34A C35A C36A 121.9(3) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A H35A 119.1 . . ?
C34B C35B C36B 122.1(3) . . ?
C34B C35B H35B 119 . . ?
C36B C35B H35B 119 . . ?
C31A C36A C35A 118.1(2) . . ?
C31A C36A C39A 122.7(2) . . ?
C35A C36A C39A 119.2(2) . . ?
C35B C36B C31B 117.6(3) . . ?
C35B C36B C39B 119.8(2) . . ?
C31B C36B C39B 122.6(2) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C46A C41A C42A 119.9(3) . . ?
C46A C41A P1A 120.1(2) . . ?
C42A C41A P1A 119.7(2) . . ?
C46B C41B C42B 119.8(3) . . ?
C46B C41B P1B 119.5(2) . . ?
C42B C41B P1B 120.1(2) . . ?
C43A C42A C41A 119.8(3) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C43B C42B C41B 119.5(3) . . ?
C43B C42B H42B 120.3 . . ?
C41B C42B H42B 120.3 . . ?
C42A C43A C44A 120.3(3) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C42B C43B C44B 120.8(3) . . ?
C42B C43B H43B 119.6 . . ?
C44B C43B H43B 119.6 . . ?
C45A C44A C43A 120.1(3) . . ?
C45A C44A H44A 120 . . ?
C43A C44A H44A 120 . . ?
C45B C44B C43B 120.1(3) . . ?
C45B C44B H44B 119.9 . . ?
C43B C44B H44B 119.9 . . ?
C44A C45A C46A 120.5(3) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C44B C45B C46B 120.0(3) . . ?
C44B C45B H45B 120 . . ?
C46B C45B H45B 120 . . ?
C45A C46A C41A 119.4(3) . . ?
C45A C46A H46A 120.3 . . ?
C41A C46A H46A 120.3 . . ?
C45B C46B C41B 119.9(3) . . ?
C45B C46B H46B 120.1 . . ?
C41B C46B H46B 120.1 . . ?
C52A C51A C56A 120.3(2) . . ?
C52A C51A P1A 120.5(2) . . ?
C56A C51A P1A 118.97(19) . . ?
C52B C51B C56B 120.2(3) . . ?
C52B C51B P1B 121.3(2) . . ?
C56B C51B P1B 118.2(2) . . ?
C53A C52A C51A 119.1(3) . . ?
C53A C52A H52A 120.4 . . ?
C51A C52A H52A 120.4 . . ?
C53B C52B C51B 119.2(3) . . ?
C53B C52B H52B 120.4 . . ?
C51B C52B H52B 120.4 . . ?
C54A C53A C52A 120.7(3) . . ?
C54A C53A H53A 119.6 . . ?
C52A C53A H53A 119.6 . . ?
C54B C53B C52B 120.5(3) . . ?
C54B C53B H53B 119.7 . . ?
C52B C53B H53B 119.7 . . ?
C53A C54A C55A 120.3(3) . . ?
C53A C54A H54A 119.8 . . ?
C55A C54A H54A 119.8 . . ?
C53B C54B C55B 120.3(3) . . ?
C53B C54B H54B 119.9 . . ?
C55B C54B H54B 119.9 . . ?
C56A C55A C54A 119.9(3) . . ?
C56A C55A H55A 120.1 . . ?
C54A C55A H55A 120.1 . . ?
C56B C55B C54B 119.8(3) . . ?
C56B C55B H55B 120.1 . . ?
C54B C55B H55B 120.1 . . ?
C55A C56A C51A 119.7(3) . . ?
C55A C56A H56A 120.2 . . ?
C51A C56A H56A 120.2 . . ?
C55B C56B C51B 119.9(3) . . ?
C55B C56B H56B 120.1 . . ?
C51B C56B H56B 120.1 . . ?
C66A C61A C62A 120.4(3) . . ?
C66A C61A P1A 117.98(19) . . ?
C62A C61A P1A 121.6(2) . . ?
C62B C61B C66B 120.6(3) . . ?
C62B C61B P1B 121.9(2) . . ?
C66B C61B P1B 117.47(19) . . ?
C63A C62A C61A 119.3(3) . . ?
C63A C62A H62A 120.4 . . ?
C61A C62A H62A 120.4 . . ?
C63B C62B C61B 119.2(3) . . ?
C63B C62B H62B 120.4 . . ?
C61B C62B H62B 120.4 . . ?
C64A C63A C62A 120.3(3) . . ?
C64A C63A H63A 119.9 . . ?
C62A C63A H63A 119.9 . . ?
C64B C63B C62B 120.2(3) . . ?
C64B C63B H63B 119.9 . . ?
C62B C63B H63B 119.9 . . ?
C63A C64A C65A 120.6(3) . . ?
C63A C64A H64A 119.7 . . ?
C65A C64A H64A 119.7 . . ?
C63B C64B C65B 120.4(3) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C66A C65A C64A 119.3(3) . . ?
C66A C65A H65A 120.3 . . ?
C64A C65A H65A 120.3 . . ?
C66B C65B C64B 119.4(3) . . ?
C66B C65B H65B 120.3 . . ?
C64B C65B H65B 120.3 . . ?
C65A C66A C61A 120.1(2) . . ?
C65A C66A H66A 120 . . ?
C61A C66A H66A 120 . . ?
C65B C66B C61B 120.2(2) . . ?
C65B C66B H66B 119.9 . . ?
C61B C66B H66B 119.9 . . ?
C3A N1A C4A 112.1(2) . . ?
C3A N1A C21A 124.9(2) . . ?
C4A N1A C21A 123.0(2) . . ?
C3B N1B C4B 112.4(2) . . ?
C3B N1B C21B 128.0(2) . . ?
C4B N1B C21B 119.5(2) . . ?
C3A N2A C5A 112.1(2) . . ?
C3A N2A C31A 125.6(2) . . ?
C5A N2A C31A 122.2(2) . . ?
C3B N2B C5B 111.9(2) . . ?
C3B N2B C31B 125.2(2) . . ?
C5B N2B C31B 122.4(2) . . ?
C51A P1A C61A 108.35(13) . . ?
C51A P1A C41A 107.85(12) . . ?
C61A P1A C41A 111.54(12) . . ?
C51A P1A C7A 112.04(12) . . ?
C61A P1A C7A 112.98(12) . . ?
C41A P1A C7A 103.95(13) . . ?
C61B P1B C51B 109.54(13) . . ?
C61B P1B C41B 112.50(12) . . ?
C51B P1B C41B 107.54(12) . . ?
C61B P1B C7B 111.57(12) . . ?
C51B P1B C7B 112.76(12) . . ?
C41B P1B C7B 102.77(13) . . ?
O4 S1 O5 115.80(16) . . ?
O4 S1 O3 114.96(14) . . ?
O5 S1 O3 115.94(14) . . ?
O4 S1 C8 102.98(14) . . ?
O5 S1 C8 102.68(16) . . ?
O3 S1 C8 101.34(15) . . ?
O7 S2 O6 114.90(15) . . ?
O7 S2 O8 115.85(16) . . ?
O6 S2 O8 114.49(14) . . ?
O7 S2 C9 102.67(16) . . ?
O6 S2 C9 103.39(16) . . ?
O8 S2 C9 102.99(16) . . ?
C1A Mn1A C2A 89.42(14) . . ?
C1A Mn1A C3A 96.41(11) . . ?
C2A Mn1A C3A 98.34(12) . . ?
C1A Mn1A C13A 89.86(12) . . ?
C2A Mn1A C13A 117.42(13) . . ?
C3A Mn1A C13A 143.78(12) . . ?
C1A Mn1A C14A 115.70(12) . . ?
C2A Mn1A C14A 88.11(13) . . ?
C3A Mn1A C14A 147.38(11) . . ?
C13A Mn1A C14A 38.67(11) . . ?
C1A Mn1A C12A 100.91(12) . . ?
C2A Mn1A C12A 152.91(13) . . ?
C3A Mn1A C12A 105.20(11) . . ?
C13A Mn1A C12A 38.75(12) . . ?
C14A Mn1A C12A 64.83(12) . . ?
C1A Mn1A C11A 138.08(13) . . ?
C2A Mn1A C11A 131.20(13) . . ?
C3A Mn1A C11A 88.29(11) . . ?
C13A Mn1A C11A 64.49(12) . . ?
C14A Mn1A C11A 64.35(13) . . ?
C12A Mn1A C11A 38.58(12) . . ?
C1A Mn1A C15A 153.38(12) . . ?
C2A Mn1A C15A 95.50(14) . . ?
C3A Mn1A C15A 108.66(12) . . ?
C13A Mn1A C15A 64.66(12) . . ?
C14A Mn1A C15A 38.73(12) . . ?
C12A Mn1A C15A 64.53(12) . . ?
C11A Mn1A C15A 38.05(13) . . ?
C2B Mn2 C1B 91.04(15) . . ?
C2B Mn2 C3B 97.00(13) . . ?
C1B Mn2 C3B 97.57(12) . . ?
C2B Mn2 C14B 88.64(16) . . ?
C1B Mn2 C14B 115.27(13) . . ?
C3B Mn2 C14B 146.61(12) . . ?
C2B Mn2 C13B 116.64(15) . . ?
C1B Mn2 C13B 87.46(12) . . ?
C3B Mn2 C13B 145.95(12) . . ?
C14B Mn2 C13B 38.60(13) . . ?
C2B Mn2 C15B 97.12(15) . . ?
C1B Mn2 C15B 152.23(13) . . ?
C3B Mn2 C15B 107.64(12) . . ?
C14B Mn2 C15B 38.99(13) . . ?
C13B Mn2 C15B 65.14(12) . . ?
C2B Mn2 C12B 153.24(15) . . ?
C1B Mn2 C12B 97.19(13) . . ?
C3B Mn2 C12B 107.02(12) . . ?
C14B Mn2 C12B 64.81(14) . . ?
C13B Mn2 C12B 39.01(13) . . ?
C15B Mn2 C12B 64.78(13) . . ?
C2B Mn2 C11B 133.35(15) . . ?
C1B Mn2 C11B 134.02(13) . . ?
C3B Mn2 C11B 89.27(12) . . ?
C14B Mn2 C11B 64.04(14) . . ?
C13B Mn2 C11B 64.37(13) . . ?
C15B Mn2 C11B 38.04(14) . . ?
C12B Mn2 C11B 38.29(12) . . ?

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
N1A C4A C5A N2A 0.8(3) . . . . ?
N1A C4A C5A C6A 178.3(2) . . . . ?
N1B C4B C5B N2B 1.0(3) . . . . ?
N1B C4B C5B C6B 178.5(3) . . . . ?
C4A C5A C6A C7A -98.9(3) . . . . ?
N2A C5A C6A C7A 78.1(3) . . . . ?
C4B C5B C6B C7B -105.0(3) . . . . ?
N2B C5B C6B C7B 72.0(3) . . . . ?
C5A C6A C7A P1A -177.52(17) . . . . ?
C5B C6B C7B P1B -178.92(19) . . . . ?
C15A C11A C12A C13A 0.5(3) . . . . ?
Mn1A C11A C12A C13A -60.50(18) . . . . ?
C15A C11A C12A Mn1A 61.0(2) . . . . ?
C15B C11B C12B C13B -0.9(4) . . . . ?
Mn2 C11B C12B C13B -60.6(2) . . . . ?
C15B C11B C12B Mn2 59.7(2) . . . . ?
C11A C12A C13A C14A -0.4(3) . . . . ?
Mn1A C12A C13A C14A -61.74(19) . . . . ?
C11A C12A C13A Mn1A 61.30(18) . . . . ?
C11B C12B C13B C14B 0.4(3) . . . . ?
Mn2 C12B C13B C14B -61.4(2) . . . . ?
C11B C12B C13B Mn2 61.8(2) . . . . ?
C12A C13A C14A C15A 0.2(3) . . . . ?
Mn1A C13A C14A C15A -62.0(2) . . . . ?
C12A C13A C14A Mn1A 62.18(19) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
Mn2 C13B C14B C15B -61.9(2) . . . . ?
C12B C13B C14B Mn2 62.1(2) . . . . ?
C12A C11A C15A C14A -0.4(3) . . . . ?
Mn1A C11A C15A C14A 60.4(2) . . . . ?
C12A C11A C15A Mn1A -60.80(19) . . . . ?
C13A C14A C15A C11A 0.2(3) . . . . ?
Mn1A C14A C15A C11A -61.1(2) . . . . ?
C13A C14A C15A Mn1A 61.26(19) . . . . ?
C12B C11B C15B C14B 1.0(4) . . . . ?
Mn2 C11B C15B C14B 60.8(2) . . . . ?
C12B C11B C15B Mn2 -59.8(2) . . . . ?
C13B C14B C15B C11B -0.8(4) . . . . ?
Mn2 C14B C15B C11B -62.2(2) . . . . ?
C13B C14B C15B Mn2 61.5(2) . . . . ?
C26A C21A C22A C23A -3.3(4) . . . . ?
N1A C21A C22A C23A 179.1(2) . . . . ?
C26A C21A C22A C27A 176.5(3) . . . . ?
N1A C21A C22A C27A -1.1(4) . . . . ?
C26B C21B C22B C23B 0.7(5) . . . . ?
N1B C21B C22B C23B 173.4(3) . . . . ?
C26B C21B C22B C27B -175.3(3) . . . . ?
N1B C21B C22B C27B -2.6(4) . . . . ?
C21A C22A C23A C24A -0.3(4) . . . . ?
C27A C22A C23A C24A 179.9(3) . . . . ?
C21B C22B C23B C24B -1.9(5) . . . . ?
C27B C22B C23B C24B 174.4(3) . . . . ?
C22A C23A C24A C25A 2.7(4) . . . . ?
C22A C23A C24A C28A -178.1(3) . . . . ?
C22B C23B C24B C25B 2.5(5) . . . . ?
C22B C23B C24B C28B -173.9(3) . . . . ?
C23A C24A C25A C26A -1.7(4) . . . . ?
C28A C24A C25A C26A 179.1(3) . . . . ?
C23B C24B C25B C26B -1.9(5) . . . . ?
C28B C24B C25B C26B 174.5(3) . . . . ?
C22A C21A C26A C25A 4.2(4) . . . . ?
N1A C21A C26A C25A -178.3(2) . . . . ?
C22A C21A C26A C29A -174.2(3) . . . . ?
N1A C21A C26A C29A 3.4(4) . . . . ?
C24A C25A C26A C21A -1.6(4) . . . . ?
C24A C25A C26A C29A 176.8(3) . . . . ?
C24B C25B C26B C21B 0.9(5) . . . . ?
C24B C25B C26B C29B -174.4(3) . . . . ?
C22B C21B C26B C25B -0.2(5) . . . . ?
N1B C21B C26B C25B -173.0(3) . . . . ?
C22B C21B C26B C29B 175.0(3) . . . . ?
N1B C21B C26B C29B 2.3(4) . . . . ?
C36A C31A C32A C33A -1.8(4) . . . . ?
N2A C31A C32A C33A -178.3(2) . . . . ?
C36A C31A C32A C37A 178.6(3) . . . . ?
N2A C31A C32A C37A 2.1(4) . . . . ?
C36B C31B C32B C33B 2.2(4) . . . . ?
N2B C31B C32B C33B 177.1(3) . . . . ?
C36B C31B C32B C37B -178.1(3) . . . . ?
N2B C31B C32B C37B -3.2(4) . . . . ?
C31A C32A C33A C34A 1.7(4) . . . . ?
C37A C32A C33A C34A -178.7(3) . . . . ?
C31B C32B C33B C34B -0.6(4) . . . . ?
C37B C32B C33B C34B 179.7(3) . . . . ?
C32A C33A C34A C35A -0.9(4) . . . . ?
C32A C33A C34A C38A 179.0(3) . . . . ?
C32B C33B C34B C35B -0.9(4) . . . . ?
C32B C33B C34B C38B -179.8(3) . . . . ?
C33A C34A C35A C36A 0.0(4) . . . . ?
C38A C34A C35A C36A -179.8(3) . . . . ?
C33B C34B C35B C36B 1.0(4) . . . . ?
C38B C34B C35B C36B 179.8(3) . . . . ?
C32A C31A C36A C35A 1.0(4) . . . . ?
N2A C31A C36A C35A 177.5(2) . . . . ?
C32A C31A C36A C39A -178.7(3) . . . . ?
N2A C31A C36A C39A -2.3(4) . . . . ?
C34A C35A C36A C31A -0.1(4) . . . . ?
C34A C35A C36A C39A 179.7(3) . . . . ?
C34B C35B C36B C31B 0.5(4) . . . . ?
C34B C35B C36B C39B 179.4(3) . . . . ?
C32B C31B C36B C35B -2.2(4) . . . . ?
N2B C31B C36B C35B -177.2(2) . . . . ?
C32B C31B C36B C39B 179.0(3) . . . . ?
N2B C31B C36B C39B 3.9(4) . . . . ?
C46A C41A C42A C43A -1.6(4) . . . . ?
P1A C41A C42A C43A -175.8(2) . . . . ?
C46B C41B C42B C43B -2.1(4) . . . . ?
P1B C41B C42B C43B -173.6(2) . . . . ?
C41A C42A C43A C44A 1.0(5) . . . . ?
C41B C42B C43B C44B 1.1(5) . . . . ?
C42A C43A C44A C45A 0.5(5) . . . . ?
C42B C43B C44B C45B 0.7(5) . . . . ?
C43A C44A C45A C46A -1.3(5) . . . . ?
C43B C44B C45B C46B -1.6(5) . . . . ?
C44A C45A C46A C41A 0.6(5) . . . . ?
C42A C41A C46A C45A 0.9(5) . . . . ?
P1A C41A C46A C45A 175.0(3) . . . . ?
C44B C45B C46B C41B 0.7(4) . . . . ?
C42B C41B C46B C45B 1.2(4) . . . . ?
P1B C41B C46B C45B 172.7(2) . . . . ?
C56A C51A C52A C53A -0.1(4) . . . . ?
P1A C51A C52A C53A 174.0(2) . . . . ?
C56B C51B C52B C53B 0.3(4) . . . . ?
P1B C51B C52B C53B 173.9(2) . . . . ?
C51A C52A C53A C54A -0.4(4) . . . . ?
C51B C52B C53B C54B -1.3(5) . . . . ?
C52A C53A C54A C55A 0.4(5) . . . . ?
C52B C53B C54B C55B 0.8(5) . . . . ?
C53A C54A C55A C56A 0.2(5) . . . . ?
C53B C54B C55B C56B 0.8(5) . . . . ?
C54A C55A C56A C51A -0.8(4) . . . . ?
C52A C51A C56A C55A 0.8(4) . . . . ?
P1A C51A C56A C55A -173.5(2) . . . . ?
C54B C55B C56B C51B -1.8(5) . . . . ?
C52B C51B C56B C55B 1.3(4) . . . . ?
P1B C51B C56B C55B -172.5(2) . . . . ?
C66A C61A C62A C63A -0.8(4) . . . . ?
P1A C61A C62A C63A -178.9(2) . . . . ?
C66B C61B C62B C63B -0.8(4) . . . . ?
P1B C61B C62B C63B 179.8(2) . . . . ?
C61A C62A C63A C64A 0.7(4) . . . . ?
C61B C62B C63B C64B -0.1(5) . . . . ?
C62A C63A C64A C65A -0.2(5) . . . . ?
C62B C63B C64B C65B 1.1(5) . . . . ?
C63A C64A C65A C66A -0.2(5) . . . . ?
C63B C64B C65B C66B -1.2(5) . . . . ?
C64A C65A C66A C61A 0.1(4) . . . . ?
C62A C61A C66A C65A 0.4(4) . . . . ?
P1A C61A C66A C65A 178.6(2) . . . . ?
C64B C65B C66B C61B 0.3(5) . . . . ?
C62B C61B C66B C65B 0.7(4) . . . . ?
P1B C61B C66B C65B -179.8(2) . . . . ?
N2A C3A N1A C4A 0.1(3) . . . . ?
Mn1A C3A N1A C4A 178.19(18) . . . . ?
N2A C3A N1A C21A 178.4(2) . . . . ?
Mn1A C3A N1A C21A -3.5(4) . . . . ?
C5A C4A N1A C3A -0.6(3) . . . . ?
C5A C4A N1A C21A -178.9(2) . . . . ?
C26A C21A N1A C3A 93.8(3) . . . . ?
C22A C21A N1A C3A -88.6(3) . . . . ?
C26A C21A N1A C4A -88.1(3) . . . . ?
C22A C21A N1A C4A 89.5(3) . . . . ?
N2B C3B N1B C4B -0.3(3) . . . . ?
Mn2 C3B N1B C4B 179.8(2) . . . . ?
N2B C3B N1B C21B -179.2(3) . . . . ?
Mn2 C3B N1B C21B 0.8(4) . . . . ?
C5B C4B N1B C3B -0.5(3) . . . . ?
C5B C4B N1B C21B 178.5(2) . . . . ?
C22B C21B N1B C3B 95.1(4) . . . . ?
C26B C21B N1B C3B -92.0(3) . . . . ?
C22B C21B N1B C4B -83.8(3) . . . . ?
C26B C21B N1B C4B 89.2(4) . . . . ?
N1A C3A N2A C5A 0.4(3) . . . . ?
Mn1A C3A N2A C5A -177.59(18) . . . . ?
N1A C3A N2A C31A 178.1(2) . . . . ?
Mn1A C3A N2A C31A 0.1(4) . . . . ?
C4A C5A N2A C3A -0.8(3) . . . . ?
C6A C5A N2A C3A -178.4(2) . . . . ?
C4A C5A N2A C31A -178.6(2) . . . . ?
C6A C5A N2A C31A 3.8(4) . . . . ?
C36A C31A N2A C3A 90.1(3) . . . . ?
C32A C31A N2A C3A -93.3(3) . . . . ?
C36A C31A N2A C5A -92.4(3) . . . . ?
C32A C31A N2A C5A 84.2(3) . . . . ?
N1B C3B N2B C5B 0.9(3) . . . . ?
Mn2 C3B N2B C5B -179.12(19) . . . . ?
N1B C3B N2B C31B 173.8(2) . . . . ?
Mn2 C3B N2B C31B -6.3(4) . . . . ?
C4B C5B N2B C3B -1.2(3) . . . . ?
C6B C5B N2B C3B -178.8(2) . . . . ?
C4B C5B N2B C31B -174.3(2) . . . . ?
C6B C5B N2B C31B 8.1(4) . . . . ?
C32B C31B N2B C3B 93.8(3) . . . . ?
C36B C31B N2B C3B -91.0(3) . . . . ?
C32B C31B N2B C5B -94.1(3) . . . . ?
C36B C31B N2B C5B 81.1(3) . . . . ?
C52A C51A P1A C61A 147.0(2) . . . . ?
C56A C51A P1A C61A -38.8(2) . . . . ?
C52A C51A P1A C41A -92.1(2) . . . . ?
C56A C51A P1A C41A 82.1(2) . . . . ?
C52A C51A P1A C7A 21.7(3) . . . . ?
C56A C51A P1A C7A -164.1(2) . . . . ?
C66A C61A P1A C51A -60.2(2) . . . . ?
C62A C61A P1A C51A 117.9(2) . . . . ?
C66A C61A P1A C41A -178.8(2) . . . . ?
C62A C61A P1A C41A -0.7(3) . . . . ?
C66A C61A P1A C7A 64.5(2) . . . . ?
C62A C61A P1A C7A -117.4(2) . . . . ?
C46A C41A P1A C51A -0.6(3) . . . . ?
C42A C41A P1A C51A 173.6(2) . . . . ?
C46A C41A P1A C61A 118.3(2) . . . . ?
C42A C41A P1A C61A -67.6(3) . . . . ?
C46A C41A P1A C7A -119.6(2) . . . . ?
C42A C41A P1A C7A 54.5(3) . . . . ?
C6A C7A P1A C51A 56.8(2) . . . . ?
C6A C7A P1A C61A -66.0(2) . . . . ?
C6A C7A P1A C41A 173.0(2) . . . . ?
C62B C61B P1B C51B 112.7(2) . . . . ?
C66B C61B P1B C51B -66.7(2) . . . . ?
C62B C61B P1B C41B -6.8(3) . . . . ?
C66B C61B P1B C41B 173.7(2) . . . . ?
C62B C61B P1B C7B -121.7(2) . . . . ?
C66B C61B P1B C7B 58.8(3) . . . . ?
C52B C51B P1B C61B 144.1(2) . . . . ?
C56B C51B P1B C61B -42.2(3) . . . . ?
C52B C51B P1B C41B -93.4(2) . . . . ?
C56B C51B P1B C41B 80.3(2) . . . . ?
C52B C51B P1B C7B 19.2(3) . . . . ?
C56B C51B P1B C7B -167.1(2) . . . . ?
C46B C41B P1B C61B 129.0(2) . . . . ?
C42B C41B P1B C61B -59.5(3) . . . . ?
C46B C41B P1B C51B 8.3(3) . . . . ?
C42B C41B P1B C51B 179.8(2) . . . . ?
C46B C41B P1B C7B -110.9(2) . . . . ?
C42B C41B P1B C7B 60.6(3) . . . . ?
C6B C7B P1B C61B -68.4(2) . . . . ?
C6B C7B P1B C51B 55.3(2) . . . . ?
C6B C7B P1B C41B 170.8(2) . . . . ?
F3 C8 S1 O4 60.7(3) . . . . ?
F1 C8 S1 O4 -59.8(3) . . . . ?
F2 C8 S1 O4 -179.5(2) . . . . ?
F3 C8 S1 O5 -60.0(2) . . . . ?
F1 C8 S1 O5 179.5(2) . . . . ?
F2 C8 S1 O5 59.9(3) . . . . ?
F3 C8 S1 O3 179.9(2) . . . . ?
F1 C8 S1 O3 59.4(2) . . . . ?
F2 C8 S1 O3 -60.3(3) . . . . ?
F5 C9 S2 O7 60.2(3) . . . . ?
F4 C9 S2 O7 -178.7(3) . . . . ?
F6 C9 S2 O7 -58.6(3) . . . . ?
F5 C9 S2 O6 -59.6(3) . . . . ?
F4 C9 S2 O6 61.5(3) . . . . ?
F6 C9 S2 O6 -178.4(2) . . . . ?
F5 C9 S2 O8 -179.1(2) . . . . ?
F4 C9 S2 O8 -58.0(3) . . . . ?
F6 C9 S2 O8 62.1(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

####################################################################### 
# 
# 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_complex_[3b](OTf)
_database_code_depnum_ccdc_archive 'CCDC 2393837'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_audit_creation_date             2025-01-05T06:26:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C49 H65 F3 Mn N2 O5 P S'
_chemical_formula_moiety         'C48 H65 Mn N2 O2 P, C F3 O3 S '
_chemical_formula_weight         937

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.31460(10)
_cell_length_b                   8.53570(10)
_cell_length_c                   22.79300(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.6720(10)
_cell_angle_gamma                90
_cell_volume                     4764.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    76027
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      75.95
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.200
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1984

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_coefficient_mu    3.464


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_number            145757
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.668
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             9576
_reflns_number_gt                9074
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+7.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9576
_refine_ls_number_parameters     638
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.14574(12) 0.2929(4) 0.35983(13) 0.0393(6) Uani 1 1 d . . . . .
C2 C 0.16760(13) 0.2417(4) 0.26243(14) 0.0438(7) Uani 1 1 d . . . . .
C3 C 0.16812(9) -0.0280(3) 0.33919(10) 0.0254(5) Uani 1 1 d . . . . .
C4 C 0.21021(10) -0.2142(3) 0.40736(11) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.221621 -0.270548 0.444364 0.036 Uiso 1 1 calc R U . . .
C5 C 0.22392(9) -0.2460(3) 0.35571(11) 0.0273(5) Uani 1 1 d . . . . .
C6 C 0.26049(10) -0.3718(3) 0.34259(12) 0.0312(5) Uani 1 1 d . . . . .
H6A H 0.242792 -0.423434 0.303677 0.037 Uiso 1 1 calc R U . . .
H6B H 0.266676 -0.451997 0.375007 0.037 Uiso 1 1 calc R U . . .
C7 C 0.31576(10) -0.3013(4) 0.33892(13) 0.0370(6) Uani 1 1 d . . . . .
H7A H 0.331233 -0.245299 0.377487 0.044 Uiso 1 1 calc R U . . .
H7B H 0.308081 -0.221487 0.306349 0.044 Uiso 1 1 calc R U . . .
C11 C 0.05570(12) -0.0073(4) 0.27052(15) 0.0465(7) Uani 1 1 d . . . . .
H11 H 0.058026 -0.117864 0.275352 0.056 Uiso 1 1 calc R U . . .
C12 C 0.06413(13) 0.0749(4) 0.22006(14) 0.0489(7) Uani 1 1 d . . . . .
H12 H 0.073448 0.030707 0.185763 0.059 Uiso 1 1 calc R U . . .
C13 C 0.05597(12) 0.2380(4) 0.23023(14) 0.0463(7) Uani 1 1 d . . . . .
H13 H 0.058608 0.321506 0.203561 0.056 Uiso 1 1 calc R U . . .
C14 C 0.04333(12) 0.2525(4) 0.28689(15) 0.0443(7) Uani 1 1 d . . . . .
H14 H 0.036052 0.347809 0.304886 0.053 Uiso 1 1 calc R U . . .
C15 C 0.04331(11) 0.0982(4) 0.31292(14) 0.0407(6) Uani 1 1 d . . . . .
H15 H 0.036365 0.072828 0.350853 0.049 Uiso 1 1 calc R U . . .
C21 C 0.15182(10) -0.0268(3) 0.44363(10) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.17957(11) 0.0865(4) 0.48411(11) 0.0363(6) Uani 1 1 d . . . . .
C23 C 0.15624(13) 0.1308(4) 0.53107(12) 0.0453(7) Uani 1 1 d . . . . .
H23 H 0.174065 0.207589 0.559378 0.054 Uiso 1 1 calc R U . . .
C24 C 0.10776(14) 0.0655(4) 0.53745(12) 0.0470(8) Uani 1 1 d . . . . .
C25 C 0.08260(13) -0.0486(4) 0.49741(12) 0.0419(7) Uani 1 1 d . . . . .
H25 H 0.049743 -0.09438 0.50221 0.05 Uiso 1 1 calc R U . . .
C26 C 0.10410(11) -0.0992(3) 0.44978(11) 0.0350(6) Uani 1 1 d . . . . .
C27 C 0.23336(13) 0.1508(4) 0.47950(13) 0.0448(7) Uani 1 1 d . . . . .
H27A H 0.240591 0.249843 0.50185 0.067 Uiso 1 1 calc R U . . .
H27B H 0.232364 0.169106 0.436787 0.067 Uiso 1 1 calc R U . . .
H27C H 0.262354 0.075574 0.496843 0.067 Uiso 1 1 calc R U . . .
C28 C 0.08348(18) 0.1185(5) 0.58858(15) 0.0612(10) Uani 1 1 d . . . . .
H28A H 0.112952 0.146364 0.624017 0.092 Uiso 1 1 calc R U . . .
H28B H 0.061687 0.033388 0.599304 0.092 Uiso 1 1 calc R U . . .
H28C H 0.060112 0.210064 0.575425 0.092 Uiso 1 1 calc R U . . .
C29 C 0.07773(12) -0.2315(4) 0.40921(14) 0.0415(6) Uani 1 1 d . . . . .
H29A H 0.101926 -0.322931 0.41646 0.062 Uiso 1 1 calc R U . . .
H29B H 0.071178 -0.199111 0.366724 0.062 Uiso 1 1 calc R U . . .
H29C H 0.042919 -0.258612 0.418031 0.062 Uiso 1 1 calc R U . . .
C31 C 0.19964(10) -0.1344(3) 0.25150(11) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.16398(10) -0.2348(3) 0.21181(11) 0.0302(5) Uani 1 1 d . . . . .
C33 C 0.16693(11) -0.2382(3) 0.15147(11) 0.0349(6) Uani 1 1 d . . . . .
H33 H 0.143044 -0.305544 0.12373 0.042 Uiso 1 1 calc R U . . .
C34 C 0.20373(11) -0.1460(4) 0.13070(11) 0.0360(6) Uani 1 1 d . . . . .
C35 C 0.23895(11) -0.0497(4) 0.17192(11) 0.0350(6) Uani 1 1 d . . . . .
H35 H 0.264367 0.013449 0.158271 0.042 Uiso 1 1 calc R U . . .
C36 C 0.23803(10) -0.0431(3) 0.23276(11) 0.0306(5) Uani 1 1 d . . . . .
C37 C 0.12392(11) -0.3394(3) 0.23190(13) 0.0367(6) Uani 1 1 d . . . . .
H37A H 0.086794 -0.315405 0.208144 0.055 Uiso 1 1 calc R U . . .
H37B H 0.126524 -0.321578 0.275017 0.055 Uiso 1 1 calc R U . . .
H37C H 0.132372 -0.449187 0.225608 0.055 Uiso 1 1 calc R U . . .
C38 C 0.20592(13) -0.1537(4) 0.06515(12) 0.0457(8) Uani 1 1 d . . . . .
H38A H 0.208596 -0.047375 0.049921 0.069 Uiso 1 1 calc R U . . .
H38B H 0.172695 -0.204002 0.041 0.069 Uiso 1 1 calc R U . . .
H38C H 0.237891 -0.214653 0.062008 0.069 Uiso 1 1 calc R U . . .
C39 C 0.27842(11) 0.0596(4) 0.27610(12) 0.0368(6) Uani 1 1 d . . . . .
H39A H 0.315539 0.021181 0.27942 0.055 Uiso 1 1 calc R U . . .
H39B H 0.270702 0.056855 0.316108 0.055 Uiso 1 1 calc R U . . .
H39C H 0.275243 0.167537 0.260924 0.055 Uiso 1 1 calc R U . . .
C41 C 0.34359(10) -0.5379(3) 0.25572(11) 0.0321(5) Uani 1 1 d . U . . .
H41 H 0.319879 -0.618313 0.26823 0.038 Uiso 1 1 calc R U . . .
C42 C 0.38582(14) -0.6368(4) 0.23969(14) 0.0442(7) Uani 1 1 d . U . . .
H42A H 0.415596 -0.567824 0.234094 0.053 Uiso 1 1 calc R U . . .
H42B H 0.401431 -0.706683 0.274432 0.053 Uiso 1 1 calc R U . . .
C43 C 0.36771(12) -0.7334(4) 0.18547(12) 0.0418(6) Uani 1 1 d . U . . .
H43A H 0.350256 -0.829116 0.196403 0.05 Uiso 1 1 calc R U . . .
H43B H 0.400212 -0.766665 0.171974 0.05 Uiso 1 1 calc R U . . .
C44 C 0.32911(15) -0.6567(4) 0.13422(15) 0.0493(7) Uani 1 1 d . U . . .
H44A H 0.350034 -0.588082 0.113271 0.059 Uiso 1 1 calc R U . . .
H44B H 0.311321 -0.73845 0.105041 0.059 Uiso 1 1 calc R U . . .
C45 C 0.28650(13) -0.5628(5) 0.15056(13) 0.0509(8) Uani 1 1 d . U . . .
H45A H 0.258176 -0.634938 0.157825 0.061 Uiso 1 1 calc R U . . .
H45B H 0.269075 -0.496339 0.115401 0.061 Uiso 1 1 calc R U . . .
C46 C 0.30453(11) -0.4610(4) 0.20416(13) 0.0399(6) Uani 1 1 d . U . . .
H46A H 0.272108 -0.42685 0.217627 0.048 Uiso 1 1 calc R U . . .
H46B H 0.321921 -0.366167 0.192401 0.048 Uiso 1 1 calc R U . . .
C51 C 0.39079(10) -0.5630(4) 0.38820(12) 0.0353(6) Uani 1 1 d . . . . .
H51 H 0.386055 -0.4977 0.422935 0.042 Uiso 1 1 calc R U . . .
C52 C 0.35377(11) -0.6949(3) 0.39013(13) 0.0363(6) Uani 1 1 d . . . . .
H52A H 0.316863 -0.652106 0.387313 0.044 Uiso 1 1 calc R U . . .
H52B H 0.351396 -0.760746 0.353799 0.044 Uiso 1 1 calc R U . . .
C53 C 0.36888(14) -0.7952(4) 0.44368(16) 0.0526(8) Uani 1 1 d . . . . .
H53A H 0.348448 -0.89495 0.434654 0.063 Uiso 1 1 calc R U . . .
H53B H 0.357238 -0.743595 0.477229 0.063 Uiso 1 1 calc R U . . .
C54 C 0.42739(13) -0.8312(4) 0.46439(15) 0.0456(7) Uani 1 1 d . . . . .
H54A H 0.435027 -0.870176 0.506621 0.055 Uiso 1 1 calc R U . . .
H54B H 0.435766 -0.917338 0.439066 0.055 Uiso 1 1 calc R U . . .
C55 C 0.46437(14) -0.7006(5) 0.46251(19) 0.0604(10) Uani 1 1 d . . . . .
H55A H 0.501411 -0.743484 0.46623 0.072 Uiso 1 1 calc R U . . .
H55B H 0.466167 -0.633211 0.498311 0.072 Uiso 1 1 calc R U . . .
C56 C 0.44977(11) -0.6023(4) 0.40807(13) 0.0372(6) Uani 1 1 d . . . . .
H56A H 0.460429 -0.657359 0.374587 0.045 Uiso 1 1 calc R U . . .
H56B H 0.471019 -0.503815 0.416056 0.045 Uiso 1 1 calc R U . . .
C61 C 0.42411(11) -0.3017(4) 0.31885(13) 0.0374(6) Uani 1 1 d . U . . .
H61 H 0.454738 -0.377095 0.320804 0.045 Uiso 1 1 calc R U . . .
C62 C 0.44549(12) -0.2005(4) 0.37299(13) 0.0395(6) Uani 1 1 d . U . . .
H62A H 0.415655 -0.131953 0.378722 0.047 Uiso 1 1 calc R U . . .
H62B H 0.456852 -0.268088 0.409309 0.047 Uiso 1 1 calc R U . . .
C63 C 0.49226(14) -0.1016(4) 0.36849(16) 0.0517(7) Uani 1 1 d . U . . .
H63A H 0.498193 -0.021578 0.400951 0.062 Uiso 1 1 calc R U . . .
H63B H 0.525331 -0.168185 0.376356 0.062 Uiso 1 1 calc R U . . .
C64 C 0.48680(15) -0.0225(5) 0.31116(17) 0.0579(9) Uani 1 1 d . U . . .
H64A H 0.523069 0.017822 0.309536 0.069 Uiso 1 1 calc R U . . .
H64B H 0.462347 0.068861 0.309472 0.069 Uiso 1 1 calc R U . . .
C65 C 0.46508(14) -0.1210(4) 0.25707(17) 0.0517(7) Uani 1 1 d . U . . .
H65A H 0.453317 -0.051496 0.221372 0.062 Uiso 1 1 calc R U . . .
H65B H 0.495118 -0.187347 0.250422 0.062 Uiso 1 1 calc R U . . .
C66 C 0.41892(15) -0.2235(5) 0.25994(15) 0.0538(8) Uani 1 1 d . U . . .
H66A H 0.38506 -0.160179 0.250462 0.065 Uiso 1 1 calc R U . . .
H66B H 0.414953 -0.304851 0.228154 0.065 Uiso 1 1 calc R U . . .
N1 N 0.17625(8) -0.0840(3) 0.39711(9) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.19803(8) -0.1316(2) 0.31424(9) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.15780(12) 0.3930(3) 0.39488(11) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.19280(11) 0.3126(3) 0.23508(14) 0.0638(7) Uani 1 1 d . . . . .
P1A P 0.36833(2) -0.42895(8) 0.32538(3) 0.02743(15) Uani 1 1 d . . . . .
Mn1 Mn 0.12197(2) 0.15442(5) 0.30048(2) 0.02736(13) Uani 1 1 d . . . . .
S1A S 0.62709(6) 0.22623(17) 0.45820(8) 0.0376(4) Uani 0.614(4) 1 d D U P A 1
O3A O 0.6808(4) 0.1552(11) 0.4685(7) 0.0440(18) Uani 0.614(4) 1 d D U P A 1
O4A O 0.6104(6) 0.252(2) 0.5139(7) 0.051(3) Uani 0.614(4) 1 d D U P A 1
O5A O 0.58517(18) 0.1673(6) 0.4086(2) 0.0589(11) Uani 0.614(4) 1 d D U P A 1
C8A C 0.6352(2) 0.4276(7) 0.4360(3) 0.0528(13) Uani 0.614(4) 1 d D U P A 1
F1A F 0.5886(4) 0.5060(12) 0.4252(5) 0.088(3) Uani 0.614(4) 1 d D U P A 1
F2A F 0.6511(4) 0.4268(16) 0.3834(4) 0.086(3) Uani 0.614(4) 1 d D U P A 1
F3A F 0.67464(16) 0.4999(5) 0.4761(2) 0.0808(14) Uani 0.614(4) 1 d D U P A 1
S1B S 0.65020(10) 0.2746(3) 0.48464(10) 0.0351(7) Uani 0.386(4) 1 d D U P A 2
O3B O 0.6761(8) 0.152(2) 0.4598(12) 0.060(5) Uani 0.386(4) 1 d D U P A 2
O4B O 0.6080(9) 0.230(3) 0.5126(10) 0.051(4) Uani 0.386(4) 1 d D U P A 2
O5B O 0.6838(2) 0.4045(7) 0.5105(2) 0.0433(13) Uani 0.386(4) 1 d D U P A 2
C8B C 0.6120(3) 0.3519(9) 0.4116(3) 0.0392(16) Uani 0.386(4) 1 d D U P A 2
F1B F 0.5752(2) 0.2460(8) 0.3818(2) 0.0533(14) Uani 0.386(4) 1 d D U P A 2
F2B F 0.6445(6) 0.387(2) 0.3750(5) 0.051(2) Uani 0.386(4) 1 d D U P A 2
F3B F 0.5858(5) 0.4837(14) 0.4179(4) 0.054(3) Uani 0.386(4) 1 d D U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.157(4) . ?
C1 Mn1 1.782(3) . ?
C2 O2 1.168(4) . ?
C2 Mn1 1.774(3) . ?
C3 N1 1.369(3) . ?
C3 N2 1.377(3) . ?
C3 Mn1 2.012(2) . ?
C4 C5 1.337(3) . ?
C4 N1 1.389(3) . ?
C4 H4 0.95 . ?
C5 N2 1.401(3) . ?
C5 C6 1.497(3) . ?
C6 C7 1.545(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 P1A 1.806(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C11 C12 1.409(5) . ?
C11 C15 1.413(5) . ?
C11 Mn1 2.146(3) . ?
C11 H11 0.95 . ?
C12 C13 1.435(5) . ?
C12 Mn1 2.146(3) . ?
C12 H12 0.95 . ?
C13 C14 1.412(4) . ?
C13 Mn1 2.123(3) . ?
C13 H13 0.95 . ?
C14 C15 1.444(4) . ?
C14 Mn1 2.109(3) . ?
C14 H14 0.95 . ?
C15 Mn1 2.136(3) . ?
C15 H15 0.95 . ?
C21 C26 1.395(4) . ?
C21 C22 1.397(4) . ?
C21 N1 1.441(3) . ?
C22 C23 1.399(4) . ?
C22 C27 1.496(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.95 . ?
C24 C25 1.376(5) . ?
C24 C28 1.518(4) . ?
C25 C26 1.400(3) . ?
C25 H25 0.95 . ?
C26 C29 1.505(4) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C36 1.395(4) . ?
C31 C32 1.398(4) . ?
C31 N2 1.441(3) . ?
C32 C33 1.396(3) . ?
C32 C37 1.507(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.95 . ?
C34 C35 1.389(4) . ?
C34 C38 1.511(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.95 . ?
C36 C39 1.509(4) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C41 C42 1.479(4) . ?
C41 C46 1.484(4) . ?
C41 P1A 1.809(3) . ?
C41 H41 1 . ?
C42 C43 1.459(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.473(4) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.466(5) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.475(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C51 C52 1.473(4) . ?
C51 C56 1.485(4) . ?
C51 P1A 1.808(3) . ?
C51 H51 1 . ?
C52 C53 1.461(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.469(5) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.464(5) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.465(4) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C61 C66 1.475(5) . ?
C61 C62 1.491(4) . ?
C61 P1A 1.818(3) . ?
C61 H61 1 . ?
C62 C63 1.479(4) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.446(5) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.479(5) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.475(4) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
S1A O5A 1.431(4) . ?
S1A O3A 1.452(10) . ?
S1A O4A 1.453(10) . ?
S1A C8A 1.818(6) . ?
C8A F3A 1.324(7) . ?
C8A F1A 1.325(9) . ?
C8A F2A 1.357(9) . ?
S1B O3B 1.428(13) . ?
S1B O4B 1.428(13) . ?
S1B O5B 1.431(6) . ?
S1B C8B 1.823(7) . ?
C8B F3B 1.332(12) . ?
C8B F2B 1.344(11) . ?
C8B F1B 1.351(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 173.4(3) . . ?
O2 C2 Mn1 171.8(3) . . ?
N1 C3 N2 102.1(2) . . ?
N1 C3 Mn1 128.42(17) . . ?
N2 C3 Mn1 129.41(17) . . ?
C5 C4 N1 107.6(2) . . ?
C5 C4 H4 126.2 . . ?
N1 C4 H4 126.2 . . ?
C4 C5 N2 105.7(2) . . ?
C4 C5 C6 129.3(2) . . ?
N2 C5 C6 124.9(2) . . ?
C5 C6 C7 110.2(2) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 P1A 119.4(2) . . ?
C6 C7 H7A 107.5 . . ?
P1A C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
P1A C7 H7B 107.5 . . ?
H7A C7 H7B 107 . . ?
C12 C11 C15 110.3(3) . . ?
C12 C11 Mn1 70.83(19) . . ?
C15 C11 Mn1 70.33(17) . . ?
C12 C11 H11 124.9 . . ?
C15 C11 H11 124.9 . . ?
Mn1 C11 H11 125.6 . . ?
C11 C12 C13 107.1(3) . . ?
C11 C12 Mn1 70.84(18) . . ?
C13 C12 Mn1 69.52(17) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
Mn1 C12 H12 124.8 . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 Mn1 69.94(16) . . ?
C12 C13 Mn1 71.21(17) . . ?
C14 C13 H13 126 . . ?
C12 C13 H13 126 . . ?
Mn1 C13 H13 124.4 . . ?
C13 C14 C15 108.6(3) . . ?
C13 C14 Mn1 71.07(16) . . ?
C15 C14 Mn1 71.11(15) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Mn1 C14 H14 123.8 . . ?
C11 C15 C14 106.1(3) . . ?
C11 C15 Mn1 71.13(16) . . ?
C14 C15 Mn1 69.11(15) . . ?
C11 C15 H15 127 . . ?
C14 C15 H15 127 . . ?
Mn1 C15 H15 124.4 . . ?
C26 C21 C22 122.9(2) . . ?
C26 C21 N1 117.9(2) . . ?
C22 C21 N1 118.8(2) . . ?
C21 C22 C23 116.9(3) . . ?
C21 C22 C27 121.5(2) . . ?
C23 C22 C27 121.5(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 C28 120.7(3) . . ?
C23 C24 C28 120.1(3) . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 117.3(3) . . ?
C21 C26 C29 122.1(2) . . ?
C25 C26 C29 120.6(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 122.0(2) . . ?
C36 C31 N2 119.4(2) . . ?
C32 C31 N2 118.5(2) . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C37 119.7(2) . . ?
C31 C32 C37 122.7(2) . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 H33 119 . . ?
C32 C33 H33 119 . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 C38 121.1(3) . . ?
C33 C34 C38 120.5(3) . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.1(2) . . ?
C35 C36 C39 119.7(2) . . ?
C31 C36 C39 122.2(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 115.8(2) . . ?
C42 C41 P1A 113.53(19) . . ?
C46 C41 P1A 118.7(2) . . ?
C42 C41 H41 101.6 . . ?
C46 C41 H41 101.6 . . ?
P1A C41 H41 101.6 . . ?
C43 C42 C41 116.1(3) . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 115.0(3) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 115.1(3) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 116.1(3) . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C46 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C41 113.5(3) . . ?
C45 C46 H46A 108.9 . . ?
C41 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C41 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C52 C51 C56 114.6(3) . . ?
C52 C51 P1A 115.62(19) . . ?
C56 C51 P1A 118.4(2) . . ?
C52 C51 H51 101.4 . . ?
C56 C51 H51 101.4 . . ?
P1A C51 H51 101.4 . . ?
C53 C52 C51 116.1(2) . . ?
C53 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C54 114.9(3) . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 115.6(3) . . ?
C55 C54 H54A 108.4 . . ?
C53 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C53 C54 H54B 108.4 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 C56 115.8(3) . . ?
C54 C55 H55A 108.3 . . ?
C56 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
C56 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 C51 114.0(3) . . ?
C55 C56 H56A 108.8 . . ?
C51 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
C51 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C66 C61 C62 114.9(3) . . ?
C66 C61 P1A 116.9(2) . . ?
C62 C61 P1A 113.9(2) . . ?
C66 C61 H61 102.8 . . ?
C62 C61 H61 102.8 . . ?
P1A C61 H61 102.8 . . ?
C63 C62 C61 113.7(3) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 115.7(3) . . ?
C64 C63 H63A 108.3 . . ?
C62 C63 H63A 108.3 . . ?
C64 C63 H63B 108.3 . . ?
C62 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 C65 114.7(3) . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64B 108.6 . . ?
C65 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C64 115.6(3) . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.4 . . ?
C61 C66 C65 114.8(3) . . ?
C61 C66 H66A 108.6 . . ?
C65 C66 H66A 108.6 . . ?
C61 C66 H66B 108.6 . . ?
C65 C66 H66B 108.6 . . ?
H66A C66 H66B 107.5 . . ?
C3 N1 C4 112.14(19) . . ?
C3 N1 C21 127.1(2) . . ?
C4 N1 C21 120.7(2) . . ?
C3 N2 C5 112.39(19) . . ?
C3 N2 C31 125.3(2) . . ?
C5 N2 C31 122.13(19) . . ?
C7 P1A C51 110.12(14) . . ?
C7 P1A C41 110.73(12) . . ?
C51 P1A C41 109.83(13) . . ?
C7 P1A C61 105.95(14) . . ?
C51 P1A C61 110.36(12) . . ?
C41 P1A C61 109.79(13) . . ?
C2 Mn1 C1 87.49(14) . . ?
C2 Mn1 C3 99.30(12) . . ?
C1 Mn1 C3 97.67(12) . . ?
C2 Mn1 C14 117.96(13) . . ?
C1 Mn1 C14 88.45(14) . . ?
C3 Mn1 C14 142.52(11) . . ?
C2 Mn1 C13 88.60(14) . . ?
C1 Mn1 C13 113.55(14) . . ?
C3 Mn1 C13 148.15(12) . . ?
C14 Mn1 C13 38.99(12) . . ?
C2 Mn1 C15 154.61(13) . . ?
C1 Mn1 C15 101.26(13) . . ?
C3 Mn1 C15 103.03(11) . . ?
C14 Mn1 C15 39.78(12) . . ?
C13 Mn1 C15 66.02(12) . . ?
C2 Mn1 C12 95.91(14) . . ?
C1 Mn1 C12 152.16(14) . . ?
C3 Mn1 C12 108.94(12) . . ?
C14 Mn1 C12 65.52(13) . . ?
C13 Mn1 C12 39.27(14) . . ?
C15 Mn1 C12 65.48(12) . . ?
C2 Mn1 C11 131.88(14) . . ?
C1 Mn1 C11 138.99(13) . . ?
C3 Mn1 C11 87.81(11) . . ?
C14 Mn1 C11 64.91(13) . . ?
C13 Mn1 C11 64.78(13) . . ?
C15 Mn1 C11 38.55(13) . . ?
C12 Mn1 C11 38.33(13) . . ?
O5A S1A O3A 117.2(5) . . ?
O5A S1A O4A 114.9(6) . . ?
O3A S1A O4A 113.0(9) . . ?
O5A S1A C8A 103.0(3) . . ?
O3A S1A C8A 105.8(5) . . ?
O4A S1A C8A 100.2(8) . . ?
F3A C8A F1A 111.9(7) . . ?
F3A C8A F2A 105.8(6) . . ?
F1A C8A F2A 106.8(8) . . ?
F3A C8A S1A 111.5(4) . . ?
F1A C8A S1A 111.8(6) . . ?
F2A C8A S1A 108.7(7) . . ?
O3B S1B O4B 116.7(12) . . ?
O3B S1B O5B 116.7(9) . . ?
O4B S1B O5B 117.3(9) . . ?
O3B S1B C8B 95.4(11) . . ?
O4B S1B C8B 102.7(12) . . ?
O5B S1B C8B 102.6(4) . . ?
F3B C8B F2B 106.3(10) . . ?
F3B C8B F1B 108.7(8) . . ?
F2B C8B F1B 106.7(7) . . ?
F3B C8B S1B 111.7(6) . . ?
F2B C8B S1B 112.3(8) . . ?
F1B C8B S1B 110.9(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
N1 C4 C5 N2 0.6(3) . . . . ?
N1 C4 C5 C6 178.6(2) . . . . ?
C4 C5 C6 C7 -105.2(3) . . . . ?
N2 C5 C6 C7 72.5(3) . . . . ?
C5 C6 C7 P1A 178.47(19) . . . . ?
C15 C11 C12 C13 -0.9(3) . . . . ?
Mn1 C11 C12 C13 -60.4(2) . . . . ?
C15 C11 C12 Mn1 59.5(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
Mn1 C12 C13 C14 -60.6(2) . . . . ?
C11 C12 C13 Mn1 61.2(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
Mn1 C13 C14 C15 -61.5(2) . . . . ?
C12 C13 C14 Mn1 61.4(2) . . . . ?
C12 C11 C15 C14 0.8(3) . . . . ?
Mn1 C11 C15 C14 60.60(19) . . . . ?
C12 C11 C15 Mn1 -59.8(2) . . . . ?
C13 C14 C15 C11 -0.4(3) . . . . ?
Mn1 C14 C15 C11 -61.94(19) . . . . ?
C13 C14 C15 Mn1 61.5(2) . . . . ?
C26 C21 C22 C23 -2.4(4) . . . . ?
N1 C21 C22 C23 -175.7(2) . . . . ?
C26 C21 C22 C27 174.2(3) . . . . ?
N1 C21 C22 C27 0.9(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C27 C22 C23 C24 -176.6(3) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C22 C23 C24 C28 -179.2(3) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C28 C24 C25 C26 179.8(3) . . . . ?
C22 C21 C26 C25 3.0(4) . . . . ?
N1 C21 C26 C25 176.4(2) . . . . ?
C22 C21 C26 C29 -174.1(2) . . . . ?
N1 C21 C26 C29 -0.8(4) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C24 C25 C26 C29 175.9(3) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
N2 C31 C32 C33 -178.7(2) . . . . ?
C36 C31 C32 C37 177.3(2) . . . . ?
N2 C31 C32 C37 0.2(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C37 C32 C33 C34 -179.0(3) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C32 C33 C34 C38 179.6(3) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C38 C34 C35 C36 -179.0(3) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C36 C39 178.0(3) . . . . ?
C32 C31 C36 C35 2.2(4) . . . . ?
N2 C31 C36 C35 179.3(2) . . . . ?
C32 C31 C36 C39 -177.0(2) . . . . ?
N2 C31 C36 C39 0.1(4) . . . . ?
C46 C41 C42 C43 -40.4(4) . . . . ?
P1A C41 C42 C43 177.1(2) . . . . ?
C41 C42 C43 C44 40.3(4) . . . . ?
C42 C43 C44 C45 -41.9(4) . . . . ?
C43 C44 C45 C46 43.9(4) . . . . ?
C44 C45 C46 C41 -43.0(4) . . . . ?
C42 C41 C46 C45 40.9(4) . . . . ?
P1A C41 C46 C45 -178.7(2) . . . . ?
C56 C51 C52 C53 42.6(4) . . . . ?
P1A C51 C52 C53 -174.3(2) . . . . ?
C51 C52 C53 C54 -41.2(4) . . . . ?
C52 C53 C54 C55 40.9(5) . . . . ?
C53 C54 C55 C56 -42.7(5) . . . . ?
C54 C55 C56 C51 43.5(5) . . . . ?
C52 C51 C56 C55 -43.2(4) . . . . ?
P1A C51 C56 C55 174.9(3) . . . . ?
C66 C61 C62 C63 -43.4(4) . . . . ?
P1A C61 C62 C63 177.8(2) . . . . ?
C61 C62 C63 C64 44.9(4) . . . . ?
C62 C63 C64 C65 -44.5(5) . . . . ?
C63 C64 C65 C66 42.7(5) . . . . ?
C62 C61 C66 C65 42.2(4) . . . . ?
P1A C61 C66 C65 179.7(2) . . . . ?
C64 C65 C66 C61 -41.6(5) . . . . ?
N2 C3 N1 C4 0.9(3) . . . . ?
Mn1 C3 N1 C4 178.95(18) . . . . ?
N2 C3 N1 C21 -176.0(2) . . . . ?
Mn1 C3 N1 C21 2.1(4) . . . . ?
C5 C4 N1 C3 -0.9(3) . . . . ?
C5 C4 N1 C21 176.1(2) . . . . ?
C26 C21 N1 C3 93.7(3) . . . . ?
C22 C21 N1 C3 -92.6(3) . . . . ?
C26 C21 N1 C4 -82.8(3) . . . . ?
C22 C21 N1 C4 90.8(3) . . . . ?
N1 C3 N2 C5 -0.5(3) . . . . ?
Mn1 C3 N2 C5 -178.57(18) . . . . ?
N1 C3 N2 C31 174.2(2) . . . . ?
Mn1 C3 N2 C31 -3.8(4) . . . . ?
C4 C5 N2 C3 0.0(3) . . . . ?
C6 C5 N2 C3 -178.2(2) . . . . ?
C4 C5 N2 C31 -175.0(2) . . . . ?
C6 C5 N2 C31 6.9(4) . . . . ?
C36 C31 N2 C3 88.6(3) . . . . ?
C32 C31 N2 C3 -94.2(3) . . . . ?
C36 C31 N2 C5 -97.2(3) . . . . ?
C32 C31 N2 C5 80.0(3) . . . . ?
C6 C7 P1A C51 -64.6(2) . . . . ?
C6 C7 P1A C41 57.0(3) . . . . ?
C6 C7 P1A C61 176.0(2) . . . . ?
C52 C51 P1A C7 76.7(2) . . . . ?
C56 C51 P1A C7 -141.7(2) . . . . ?
C52 C51 P1A C41 -45.5(2) . . . . ?
C56 C51 P1A C41 96.1(2) . . . . ?
C52 C51 P1A C61 -166.7(2) . . . . ?
C56 C51 P1A C61 -25.1(3) . . . . ?
C42 C41 P1A C7 176.0(2) . . . . ?
C46 C41 P1A C7 34.7(3) . . . . ?
C42 C41 P1A C51 -62.1(2) . . . . ?
C46 C41 P1A C51 156.6(2) . . . . ?
C42 C41 P1A C61 59.4(2) . . . . ?
C46 C41 P1A C61 -81.9(2) . . . . ?
C66 C61 P1A C7 -80.5(3) . . . . ?
C62 C61 P1A C7 57.4(2) . . . . ?
C66 C61 P1A C51 160.3(2) . . . . ?
C62 C61 P1A C51 -61.8(3) . . . . ?
C66 C61 P1A C41 39.1(3) . . . . ?
C62 C61 P1A C41 177.0(2) . . . . ?
O5A S1A C8A F3A -177.5(4) . . . . ?
O3A S1A C8A F3A -53.9(7) . . . . ?
O4A S1A C8A F3A 63.8(8) . . . . ?
O5A S1A C8A F1A 56.5(7) . . . . ?
O3A S1A C8A F1A -179.9(8) . . . . ?
O4A S1A C8A F1A -62.3(9) . . . . ?
O5A S1A C8A F2A -61.2(6) . . . . ?
O3A S1A C8A F2A 62.4(8) . . . . ?
O4A S1A C8A F2A 180.0(9) . . . . ?
O3B S1B C8B F3B -173.9(12) . . . . ?
O4B S1B C8B F3B 67.1(13) . . . . ?
O5B S1B C8B F3B -55.0(8) . . . . ?
O3B S1B C8B F2B -54.6(12) . . . . ?
O4B S1B C8B F2B -173.5(13) . . . . ?
O5B S1B C8B F2B 64.3(9) . . . . ?
O3B S1B C8B F1B 64.7(10) . . . . ?
O4B S1B C8B F1B -54.3(12) . . . . ?
O5B S1B C8B F1B -176.5(5) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./





# END of CIF
