# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019


####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1937250'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-03-25T15:12:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C32 H12 B F24, C26 H24 N P2'
_chemical_formula_sum            'C58 H36 B F24 N P2'
_chemical_formula_weight         1275.63

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.4668(16)
_cell_length_b                   17.8732(16)
_cell_length_c                   16.6797(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.476(6)
_cell_angle_gamma                90
_cell_volume                     5480.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.77
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568

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

_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.036852
_diffrn_orient_matrix_ub_12      0.067627
_diffrn_orient_matrix_ub_13      -0.01482
_diffrn_orient_matrix_ub_21      -0.068477
_diffrn_orient_matrix_ub_22      -0.035432
_diffrn_orient_matrix_ub_23      0.007012
_diffrn_orient_matrix_ub_31      -0.006506
_diffrn_orient_matrix_ub_32      0.016158
_diffrn_orient_matrix_ub_33      0.057953
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_number            25662
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             6779
_reflns_number_gt                4083
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_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)+(0.0737P)²+3.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6779
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.00182(14) 0.72951(14) 0.20364(15) 0.0277(6) Uani 1 1 d . . . . .
H1A H 0.0338 0.7653 0.1848 0.033 Uiso 1 1 calc R U . . .
H1B H -0.0511 0.7436 0.1799 0.033 Uiso 1 1 calc R U . . .
C2 C 0.11455(13) 0.62663(14) 0.15973(15) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.15772(14) 0.57460(14) 0.20376(15) 0.0282(6) Uani 1 1 d . . . . .
H3 H 0.1374 0.5439 0.2424 0.034 Uiso 1 1 calc R U . . .
C4 C 0.23060(14) 0.56765(15) 0.19120(17) 0.0318(6) Uani 1 1 d . . . . .
H4 H 0.26 0.5318 0.2211 0.038 Uiso 1 1 calc R U . . .
C5 C 0.26069(14) 0.61238(16) 0.13561(16) 0.0320(6) Uani 1 1 d . . . . .
H5 H 0.3108 0.6077 0.1277 0.038 Uiso 1 1 calc R U . . .
C6 C 0.21757(15) 0.66402(16) 0.09144(17) 0.0361(7) Uani 1 1 d . . . . .
H6 H 0.2382 0.6946 0.0529 0.043 Uiso 1 1 calc R U . . .
C7 C 0.14469(14) 0.67139(15) 0.10297(16) 0.0312(6) Uani 1 1 d . . . . .
H7 H 0.1153 0.7068 0.0724 0.037 Uiso 1 1 calc R U . . .
C8 C -0.03271(13) 0.61159(15) 0.08250(15) 0.0280(6) Uani 1 1 d . . . . .
C9 C -0.04165(16) 0.66500(17) 0.02116(18) 0.0398(7) Uani 1 1 d . . . . .
H9 H -0.0203 0.7131 0.0289 0.048 Uiso 1 1 calc R U . . .
C10 C -0.08170(17) 0.64758(19) -0.05091(19) 0.0487(8) Uani 1 1 d . . . . .
H10 H -0.0871 0.6834 -0.0931 0.058 Uiso 1 1 calc R U . . .
C11 C -0.11338(16) 0.57888(19) -0.0612(2) 0.0475(8) Uani 1 1 d . . . . .
H11 H -0.1408 0.5673 -0.1108 0.057 Uiso 1 1 calc R U . . .
C12 C -0.10613(16) 0.52596(19) -0.0007(2) 0.0459(8) Uani 1 1 d . . . . .
H12 H -0.129 0.4786 -0.0085 0.055 Uiso 1 1 calc R U . . .
C13 C -0.06497(14) 0.54220(17) 0.07221(18) 0.0365(7) Uani 1 1 d . . . . .
H13 H -0.0594 0.5059 0.114 0.044 Uiso 1 1 calc R U . . .
C14 C 0.53404(11) 0.42517(13) 0.82637(14) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.54005(12) 0.39898(13) 0.90562(14) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.5179 0.3526 0.9168 0.024 Uiso 1 1 calc R U . . .
C16 C 0.57736(12) 0.43825(13) 0.96913(14) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.60988(13) 0.50656(13) 0.95527(14) 0.0226(5) Uani 1 1 d . . . . .
H17 H 0.6352 0.5336 0.9982 0.027 Uiso 1 1 calc R U . . .
C18 C 0.60451(12) 0.53435(13) 0.87707(14) 0.0201(5) Uani 1 1 d . . . . .
C19 C 0.56808(12) 0.49414(13) 0.81453(14) 0.0197(5) Uani 1 1 d . . . . .
H19 H 0.566 0.514 0.7615 0.024 Uiso 1 1 calc R U . . .
C20 C 0.58871(13) 0.40360(14) 1.05062(15) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.63989(13) 0.60755(14) 0.86247(16) 0.0275(6) Uani 1 1 d . . . . .
C22 C 0.56997(12) 0.32304(13) 0.73003(14) 0.0207(5) Uani 1 1 d . . . . .
C23 C 0.62148(12) 0.34736(14) 0.67950(15) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.6121 0.3918 0.649 0.028 Uiso 1 1 calc R U . . .
C24 C 0.68626(13) 0.30856(15) 0.67228(15) 0.0266(6) Uani 1 1 d . . . . .
C25 C 0.70167(14) 0.24318(15) 0.71570(15) 0.0284(6) Uani 1 1 d . . . . .
H25 H 0.7458 0.2167 0.7114 0.034 Uiso 1 1 calc R U . . .
C26 C 0.65118(14) 0.21758(14) 0.76536(15) 0.0272(6) Uani 1 1 d . . . . .
C27 C 0.58694(13) 0.25656(13) 0.77238(15) 0.0250(5) Uani 1 1 d . . . . .
H27 H 0.5534 0.2375 0.807 0.03 Uiso 1 1 calc R U . . .
C28 C 0.73867(14) 0.33682(17) 0.61648(17) 0.0343(6) Uani 1 1 d . . . . .
C29 C 0.66540(16) 0.14734(16) 0.81345(17) 0.0370(7) Uani 1 1 d . . . . .
N1 N 0 0.58383(16) 0.25 0.0269(7) Uani 1 2 d S T P . .
B1 B 0.5 0.3740(2) 0.75 0.0220(8) Uani 1 2 d S T P . .
F1 F 0.64652(9) 0.35774(10) 1.05765(10) 0.0446(4) Uani 1 1 d . . . . .
F2 F 0.53240(9) 0.36118(9) 1.06848(9) 0.0413(4) Uani 1 1 d . . . . .
F3 F 0.59972(10) 0.45347(9) 1.11001(9) 0.0459(5) Uani 1 1 d . . . . .
F4 F 0.61891(8) 0.66251(8) 0.91023(10) 0.0356(4) Uani 1 1 d . . . . .
F5 F 0.71276(7) 0.60396(9) 0.87693(10) 0.0376(4) Uani 1 1 d . . . . .
F6 F 0.62581(9) 0.63226(8) 0.78674(9) 0.0396(4) Uani 1 1 d . . . . .
F7 F 0.74025(9) 0.41179(10) 0.61165(11) 0.0493(5) Uani 1 1 d . . . . .
F8 F 0.80754(8) 0.31566(10) 0.63851(10) 0.0452(4) Uani 1 1 d . . . . .
F9 F 0.72298(10) 0.31268(13) 0.54122(10) 0.0645(6) Uani 1 1 d . . . . .
F10 F 0.72703(12) 0.11375(12) 0.80175(14) 0.0752(7) Uani 1 1 d . . . . .
F11 F 0.61387(12) 0.09562(10) 0.79442(14) 0.0714(6) Uani 1 1 d . . . . .
F12 F 0.66523(14) 0.15779(11) 0.89189(11) 0.0745(7) Uani 1 1 d . . . . .
P1 P 0.01995(3) 0.63422(4) 0.17547(4) 0.02399(17) 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 C1 1.542(5) 2 ?
C1 P1 1.822(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.389(3) . ?
C2 C7 1.395(4) . ?
C2 P1 1.796(2) . ?
C3 C4 1.387(4) . ?
C3 H3 0.95 . ?
C4 C5 1.381(4) . ?
C4 H4 0.95 . ?
C5 C6 1.385(4) . ?
C5 H5 0.95 . ?
C6 C7 1.384(4) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C13 1.379(4) . ?
C8 C9 1.398(4) . ?
C8 P1 1.796(3) . ?
C9 C10 1.385(4) . ?
C9 H9 0.95 . ?
C10 C11 1.364(5) . ?
C10 H10 0.95 . ?
C11 C12 1.381(5) . ?
C11 H11 0.95 . ?
C12 C13 1.402(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.397(3) . ?
C14 C19 1.406(3) . ?
C14 B1 1.644(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.95 . ?
C16 C17 1.390(3) . ?
C16 C20 1.490(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.95 . ?
C18 C19 1.387(3) . ?
C18 C21 1.493(3) . ?
C19 H19 0.95 . ?
C20 F3 1.334(3) . ?
C20 F1 1.342(3) . ?
C20 F2 1.343(3) . ?
C21 F6 1.340(3) . ?
C21 F4 1.345(3) . ?
C21 F5 1.346(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.402(3) . ?
C22 B1 1.640(3) . ?
C23 C24 1.398(3) . ?
C23 H23 0.95 . ?
C24 C25 1.390(4) . ?
C24 C28 1.493(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.95 . ?
C26 C27 1.390(3) . ?
C26 C29 1.499(4) . ?
C27 H27 0.95 . ?
C28 F9 1.333(3) . ?
C28 F7 1.343(3) . ?
C28 F8 1.344(3) . ?
C29 F10 1.318(3) . ?
C29 F12 1.322(3) . ?
C29 F11 1.343(4) . ?
N1 P1 1.6062(18) 2 ?
N1 P1 1.6062(18) . ?
B1 C22 1.640(3) 2_656 ?
B1 C14 1.644(3) 2_656 ?
P1 P1 2.6598(13) 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
C1 C1 P1 105.62(10) 2 . ?
C1 C1 H1A 110.6 2 . ?
P1 C1 H1A 110.6 . . ?
C1 C1 H1B 110.6 2 . ?
P1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C7 119.8(2) . . ?
C3 C2 P1 119.38(19) . . ?
C7 C2 P1 120.83(19) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 P1 120.1(2) . . ?
C9 C8 P1 119.6(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C8 C13 C12 119.1(3) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C19 115.5(2) . . ?
C15 C14 B1 122.5(2) . . ?
C19 C14 B1 121.5(2) . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 C20 119.4(2) . . ?
C15 C16 C20 120.0(2) . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 C21 121.3(2) . . ?
C17 C18 C21 118.2(2) . . ?
C18 C19 C14 122.7(2) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
F3 C20 F1 106.2(2) . . ?
F3 C20 F2 106.2(2) . . ?
F1 C20 F2 105.2(2) . . ?
F3 C20 C16 113.4(2) . . ?
F1 C20 C16 112.0(2) . . ?
F2 C20 C16 113.1(2) . . ?
F6 C21 F4 106.1(2) . . ?
F6 C21 F5 106.6(2) . . ?
F4 C21 F5 105.6(2) . . ?
F6 C21 C18 113.2(2) . . ?
F4 C21 C18 112.8(2) . . ?
F5 C21 C18 112.0(2) . . ?
C23 C22 C27 115.8(2) . . ?
C23 C22 B1 123.0(2) . . ?
C27 C22 B1 120.7(2) . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C28 119.8(2) . . ?
C23 C24 C28 119.8(2) . . ?
C26 C25 C24 118.3(2) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 C29 120.2(2) . . ?
C27 C26 C29 118.8(2) . . ?
C26 C27 C22 122.3(2) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
F9 C28 F7 105.7(2) . . ?
F9 C28 F8 106.4(2) . . ?
F7 C28 F8 105.8(2) . . ?
F9 C28 C24 112.5(2) . . ?
F7 C28 C24 113.2(2) . . ?
F8 C28 C24 112.8(2) . . ?
F10 C29 F12 107.1(2) . . ?
F10 C29 F11 104.7(2) . . ?
F12 C29 F11 105.2(3) . . ?
F10 C29 C26 114.3(2) . . ?
F12 C29 C26 113.2(2) . . ?
F11 C29 C26 111.5(2) . . ?
P1 N1 P1 111.78(18) 2 . ?
C22 B1 C22 112.6(3) 2_656 . ?
C22 B1 C14 102.47(11) 2_656 2_656 ?
C22 B1 C14 113.70(11) . 2_656 ?
C22 B1 C14 113.70(11) 2_656 . ?
C22 B1 C14 102.47(11) . . ?
C14 B1 C14 112.3(3) 2_656 . ?
N1 P1 C8 113.37(11) . . ?
N1 P1 C2 111.65(9) . . ?
C8 P1 C2 108.11(12) . . ?
N1 P1 C1 104.60(12) . . ?
C8 P1 C1 108.58(12) . . ?
C2 P1 C1 110.48(12) . . ?
N1 P1 P1 34.11(9) . 2 ?
C8 P1 P1 129.16(9) . 2 ?
C2 P1 P1 119.78(9) . 2 ?
C1 P1 P1 70.81(8) . 2 ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1937246'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-02-26T13:05:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C24 B F20, C21 H51 Mn N O P4'
_chemical_formula_sum            'C45 H51 B F20 Mn N O P4'
_chemical_formula_weight         1191.49

#----------------------------------------------------------------------------#
#                   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                   8.0303(6)
_cell_length_b                   26.226(2)
_cell_length_c                   23.4324(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.377(5)
_cell_angle_gamma                90
_cell_volume                     4934.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424

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

_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.742
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.96

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.053469
_diffrn_orient_matrix_ub_12      0.02772
_diffrn_orient_matrix_ub_13      0.022989
_diffrn_orient_matrix_ub_21      0.107326
_diffrn_orient_matrix_ub_22      -0.019339
_diffrn_orient_matrix_ub_23      0.000136
_diffrn_orient_matrix_ub_31      0.033619
_diffrn_orient_matrix_ub_32      0.01765
_diffrn_orient_matrix_ub_33      -0.035956
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.109
_diffrn_reflns_number            17542
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.553
_diffrn_reflns_theta_max         25.188
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             8800
_reflns_number_gt                5744
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+22.9341P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0166(9)
_refine_ls_number_reflns         8800
_refine_ls_number_parameters     677
_refine_ls_number_restraints     17
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.6802(10) 0.4985(3) 0.6303(4) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.7218 0.534 0.6307 0.047 Uiso 1 1 calc R U . . .
H1B H 0.7434 0.4793 0.6597 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7183(11) 0.4753(3) 0.5720(4) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.6889 0.439 0.5722 0.069 Uiso 1 1 calc R U . . .
H2B H 0.8373 0.4791 0.5639 0.069 Uiso 1 1 calc R U . . .
H2C H 0.6531 0.4929 0.5425 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3694(11) 0.5438(3) 0.5969(4) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.3878 0.5792 0.6104 0.051 Uiso 1 1 calc R U . . .
H3B H 0.4319 0.5395 0.561 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1847(11) 0.5365(4) 0.5845(4) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.1676 0.5041 0.5646 0.074 Uiso 1 1 calc R U . . .
H4B H 0.1444 0.5645 0.5604 0.074 Uiso 1 1 calc R U . . .
H4C H 0.1231 0.5363 0.6205 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3850(11) 0.4365(3) 0.6248(3) 0.0355(19) Uani 1 1 d . . . . .
H5A H 0.2622 0.4341 0.627 0.043 Uiso 1 1 calc R U . . .
H5B H 0.4183 0.4319 0.5845 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4650(10) 0.3957(3) 0.6619(3) 0.0340(19) Uani 1 1 d . . . . .
H6A H 0.5839 0.392 0.6517 0.041 Uiso 1 1 calc R U . . .
H6B H 0.4092 0.3625 0.655 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6229(9) 0.3773(3) 0.7692(4) 0.0344(19) Uani 1 1 d . . . . .
H7A H 0.6107 0.3768 0.8112 0.041 Uiso 1 1 calc R U . . .
H7B H 0.6159 0.3415 0.7558 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7981(10) 0.3981(3) 0.7549(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.8096 0.4009 0.7134 0.062 Uiso 1 1 calc R U . . .
H8B H 0.8831 0.3749 0.7699 0.062 Uiso 1 1 calc R U . . .
H8C H 0.8124 0.4319 0.7723 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2728(10) 0.3731(3) 0.7615(4) 0.0361(19) Uani 1 1 d . . . . .
H9A H 0.2493 0.3819 0.8018 0.043 Uiso 1 1 calc R U . . .
H9B H 0.1739 0.3832 0.7388 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2874(11) 0.3154(3) 0.7580(4) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.3181 0.3056 0.7191 0.068 Uiso 1 1 calc R U . . .
H10B H 0.1803 0.2999 0.7677 0.068 Uiso 1 1 calc R U . . .
H10C H 0.3732 0.3036 0.7848 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4584(10) 0.4544(3) 0.8933(4) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.4105 0.4602 0.9315 0.05 Uiso 1 1 calc R U . . .
H11B H 0.4281 0.4193 0.8815 0.05 Uiso 1 1 calc R U . . .
C12 C 0.6470(11) 0.4574(3) 0.8984(4) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.6959 0.4583 0.8602 0.07 Uiso 1 1 calc R U . . .
H12B H 0.6886 0.4275 0.9191 0.07 Uiso 1 1 calc R U . . .
H12C H 0.6781 0.4884 0.9192 0.07 Uiso 1 1 calc R U . . .
C13 C 0.1400(11) 0.4943(4) 0.8649(4) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.0744 0.5177 0.8405 0.054 Uiso 1 1 calc R U . . .
H13B H 0.1003 0.4592 0.8571 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1036(12) 0.5071(4) 0.9280(4) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.1707 0.485 0.9529 0.085 Uiso 1 1 calc R U . . .
H14B H -0.0148 0.5015 0.9357 0.085 Uiso 1 1 calc R U . . .
H14C H 0.1317 0.5428 0.9355 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4264(12) 0.5607(3) 0.8715(4) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.3917 0.5643 0.9118 0.056 Uiso 1 1 calc R U . . .
H15B H 0.5491 0.5638 0.8699 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3469(14) 0.6011(3) 0.8360(4) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.401 0.6343 0.844 0.075 Uiso 1 1 calc DR U . . .
H16B H 0.2277 0.6041 0.846 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1785(13) 0.6158(3) 0.7293(4) 0.056(3) Uani 1 1 d . . . . .
H17A H 0.1805 0.6122 0.6872 0.067 Uiso 1 1 calc R U . . .
H17B H 0.0812 0.5964 0.7432 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1500(12) 0.6718(3) 0.7429(4) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.1509 0.6767 0.7844 0.077 Uiso 1 1 calc R U . . .
H18B H 0.042 0.6826 0.7273 0.077 Uiso 1 1 calc R U . . .
H18C H 0.2387 0.6923 0.7258 0.077 Uiso 1 1 calc R U . . .
C19 C 0.5172(18) 0.6266(5) 0.7182(6) 0.044(3) Uani 0.648(11) 1 d D U P A 1
H19A H 0.604 0.604 0.7022 0.052 Uiso 0.648(11) 1 calc R U P A 1
H19B H 0.4572 0.6423 0.6857 0.052 Uiso 0.648(11) 1 calc R U P A 1
C20 C 0.604(2) 0.6687(6) 0.7512(8) 0.072(4) Uani 0.648(11) 1 d D U P A 1
H20A H 0.525 0.6967 0.7577 0.108 Uiso 0.648(11) 1 calc R U P A 1
H20B H 0.6986 0.6813 0.7293 0.108 Uiso 0.648(11) 1 calc R U P A 1
H20C H 0.6428 0.6554 0.788 0.108 Uiso 0.648(11) 1 calc R U P A 1
P4 P 0.3660(3) 0.58583(8) 0.75812(10) 0.0375(6) Uani 1 1 d D . . . .
C19B C 0.542(3) 0.6325(8) 0.7540(7) 0.044(3) Uani 0.352(11) 1 d D . P A 2
H19C H 0.5046 0.665 0.7711 0.052 Uiso 0.352(11) 1 calc DR U P A 2
H19D H 0.6346 0.6195 0.7782 0.052 Uiso 0.352(11) 1 calc R U P A 2
C20B C 0.610(4) 0.6439(12) 0.6972(10) 0.072(4) Uani 0.352(11) 1 d D . P A 2
H20D H 0.697 0.6189 0.6879 0.108 Uiso 0.352(11) 1 calc R U P A 2
H20E H 0.6585 0.6782 0.6972 0.108 Uiso 0.352(11) 1 calc R U P A 2
H20F H 0.521 0.642 0.6686 0.108 Uiso 0.352(11) 1 calc R U P A 2
C21 C 0.6213(11) 0.5138(3) 0.7614(3) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.6861(9) 0.2831(3) 0.9658(3) 0.0259(17) Uani 1 1 d . . . . .
C23 C 0.7917(10) 0.3207(3) 0.9880(3) 0.0314(19) Uani 1 1 d . . . . .
C24 C 0.9053(9) 0.3477(3) 0.9577(3) 0.0301(18) Uani 1 1 d . . . . .
C25 C 0.9266(9) 0.3365(3) 0.9016(4) 0.0323(19) Uani 1 1 d . . . . .
C26 C 0.8344(9) 0.2992(3) 0.8762(3) 0.0273(18) Uani 1 1 d . . . . .
C27 C 0.7166(9) 0.2741(3) 0.9078(3) 0.0286(18) Uani 1 1 d . . . . .
C28 C 0.6878(9) 0.2202(3) 1.0502(3) 0.0300(18) Uani 1 1 d . . . . .
C29 C 0.7902(10) 0.1835(3) 1.0271(3) 0.0302(18) Uani 1 1 d . . . . .
C30 C 0.9089(10) 0.1566(3) 1.0578(3) 0.0336(19) Uani 1 1 d . . . . .
C31 C 0.9310(9) 0.1660(3) 1.1143(3) 0.0303(18) Uani 1 1 d . . . . .
C32 C 0.8372(9) 0.2029(3) 1.1402(3) 0.0268(17) Uani 1 1 d . . . . .
C33 C 0.7170(9) 0.2291(3) 1.1080(3) 0.0248(17) Uani 1 1 d . . . . .
C34 C 0.4278(9) 0.2147(3) 0.9725(3) 0.0299(18) Uani 1 1 d . . . . .
C35 C 0.3968(9) 0.1639(3) 0.9828(3) 0.0299(18) Uani 1 1 d . . . . .
C36 C 0.2817(10) 0.1351(3) 0.9533(4) 0.0333(19) Uani 1 1 d . . . . .
C37 C 0.1842(10) 0.1573(3) 0.9121(4) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.2070(10) 0.2083(3) 0.9006(4) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.3227(10) 0.2354(3) 0.9314(3) 0.0318(19) Uani 1 1 d . . . . .
C40 C 0.4288(9) 0.2906(3) 1.0421(3) 0.0295(18) Uani 1 1 d . . . . .
C41 C 0.3255(10) 0.2698(3) 1.0838(4) 0.0329(19) Uani 1 1 d . . . . .
C42 C 0.2080(10) 0.2992(3) 1.1126(3) 0.0338(19) Uani 1 1 d . . . . .
C43 C 0.1873(9) 0.3487(3) 1.1000(4) 0.0298(18) Uani 1 1 d . . . . .
C44 C 0.2808(10) 0.3710(3) 1.0584(3) 0.0339(19) Uani 1 1 d . . . . .
C45 C 0.3997(9) 0.3423(3) 1.0303(4) 0.0319(19) Uani 1 1 d . . . . .
O1 O 0.7611(6) 0.52797(18) 0.7714(2) 0.0304(13) Uani 1 1 d . . . . .
B1 B 0.5585(11) 0.2523(3) 1.0082(4) 0.028(2) Uani 1 1 d . . . . .
F1 F 0.7762(5) 0.33309(15) 1.04455(18) 0.0337(10) Uani 1 1 d . . . . .
F2 F 0.9959(6) 0.38468(16) 0.9832(2) 0.0402(12) Uani 1 1 d . . . . .
F3 F 1.0413(6) 0.36269(17) 0.8710(2) 0.0422(12) Uani 1 1 d . . . . .
F4 F 0.8529(5) 0.28853(16) 0.82060(19) 0.0369(11) Uani 1 1 d . . . . .
F5 F 0.6319(6) 0.23648(16) 0.87952(19) 0.0364(11) Uani 1 1 d . . . . .
F6 F 0.7765(6) 0.17241(15) 0.97091(19) 0.0365(11) Uani 1 1 d . . . . .
F7 F 1.0023(5) 0.12022(16) 1.0320(2) 0.0375(11) Uani 1 1 d . . . . .
F8 F 1.0476(5) 0.13995(17) 1.1450(2) 0.0409(12) Uani 1 1 d . . . . .
F9 F 0.8564(5) 0.21296(16) 1.19647(19) 0.0344(11) Uani 1 1 d . . . . .
F10 F 0.6337(5) 0.26498(15) 1.13750(18) 0.0341(11) Uani 1 1 d . . . . .
F11 F 0.4837(5) 0.13772(15) 1.02371(19) 0.0359(11) Uani 1 1 d . . . . .
F12 F 0.2610(6) 0.08486(16) 0.9659(2) 0.0401(11) Uani 1 1 d . . . . .
F13 F 0.0736(6) 0.13020(18) 0.8821(2) 0.0520(14) Uani 1 1 d . . . . .
F14 F 0.1151(6) 0.23058(17) 0.8592(2) 0.0457(13) Uani 1 1 d . . . . .
F15 F 0.3386(6) 0.28557(15) 0.91771(19) 0.0382(11) Uani 1 1 d . . . . .
F16 F 0.3375(5) 0.22075(14) 1.09771(19) 0.0340(11) Uani 1 1 d . . . . .
F17 F 0.1148(6) 0.27631(17) 1.1546(2) 0.0438(12) Uani 1 1 d . . . . .
F18 F 0.0741(6) 0.37740(18) 1.1288(2) 0.0501(13) Uani 1 1 d . . . . .
F19 F 0.2607(5) 0.42061(15) 1.0448(2) 0.0402(12) Uani 1 1 d . . . . .
F20 F 0.4819(5) 0.36690(15) 0.98966(19) 0.0366(11) Uani 1 1 d . . . . .
P1 P 0.4551(3) 0.49913(8) 0.65097(9) 0.0328(5) Uani 1 1 d . . . . .
P2 P 0.4474(2) 0.41306(7) 0.73836(9) 0.0293(5) Uani 1 1 d . . . . .
P3 P 0.3614(3) 0.49856(7) 0.84380(9) 0.0319(5) Uani 1 1 d . . . . .
Mn1 Mn 0.41082(14) 0.50028(4) 0.74790(5) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.1420(9) 0.4885(2) 0.7298(3) 0.0386(17) Uani 1 1 d . . . . .
H1C H 0.0906 0.5193 0.7265 0.058 Uiso 1 1 calc R U . . .
H1D H 0.0954 0.4706 0.7589 0.058 Uiso 1 1 calc R U . . .
H1E H 0.1298 0.4708 0.6967 0.058 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C2 1.528(12) . ?
C1 P1 1.875(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 C4 1.522(12) . ?
C3 P1 1.854(9) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.520(11) . ?
C5 P1 1.840(8) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 P2 1.855(8) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.548(11) . ?
C7 P2 1.838(8) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.520(11) . ?
C9 P2 1.836(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.521(12) . ?
C11 P3 1.812(9) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.546(12) . ?
C13 P3 1.852(9) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.490(12) . ?
C15 P3 1.828(8) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 P4 1.875(9) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.520(12) . ?
C17 P4 1.825(9) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.514(16) . ?
C19 P4 1.871(12) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
P4 C19B 1.875(16) . ?
P4 Mn1 2.285(2) . ?
C19B C20B 1.47(2) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21 O1 1.204(9) . ?
C21 Mn1 1.754(9) . ?
C22 C23 1.399(11) . ?
C22 C27 1.403(11) . ?
C22 B1 1.645(11) . ?
C23 C24 1.359(11) . ?
C23 F1 1.371(9) . ?
C24 F2 1.350(9) . ?
C24 C25 1.358(11) . ?
C25 F3 1.358(9) . ?
C25 C26 1.361(11) . ?
C26 F4 1.343(9) . ?
C26 C27 1.373(10) . ?
C27 F5 1.367(8) . ?
C28 C29 1.380(10) . ?
C28 C33 1.393(11) . ?
C28 B1 1.654(12) . ?
C29 F6 1.352(9) . ?
C29 C30 1.384(11) . ?
C30 C31 1.356(11) . ?
C30 F7 1.358(9) . ?
C31 F8 1.360(9) . ?
C31 C32 1.371(10) . ?
C32 F9 1.353(8) . ?
C32 C33 1.401(10) . ?
C33 F10 1.347(8) . ?
C34 C35 1.378(10) . ?
C34 C39 1.388(11) . ?
C34 B1 1.661(11) . ?
C35 F11 1.366(9) . ?
C35 C36 1.377(11) . ?
C36 F12 1.360(8) . ?
C36 C37 1.369(12) . ?
C37 F13 1.333(9) . ?
C37 C38 1.378(11) . ?
C38 F14 1.349(9) . ?
C38 C39 1.370(11) . ?
C39 F15 1.360(8) . ?
C40 C41 1.397(11) . ?
C40 C45 1.403(11) . ?
C40 B1 1.655(12) . ?
C41 F16 1.330(8) . ?
C41 C42 1.395(11) . ?
C42 C43 1.341(11) . ?
C42 F17 1.378(9) . ?
C43 F18 1.362(9) . ?
C43 C44 1.366(11) . ?
C44 F19 1.350(8) . ?
C44 C45 1.386(11) . ?
C45 F20 1.330(9) . ?
P1 Mn1 2.302(2) . ?
P2 Mn1 2.317(2) . ?
P3 Mn1 2.285(3) . ?
Mn1 N1 2.218(7) . ?
N1 H1C 0.91 . ?
N1 H1D 0.91 . ?
N1 H1E 0.91 . ?

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
C2 C1 P1 115.7(6) . . ?
C2 C1 H1A 108.4 . . ?
P1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 114.1(6) . . ?
C4 C3 H3A 108.7 . . ?
P1 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
P1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 108.1(6) . . ?
C6 C5 H5A 110.1 . . ?
P1 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
P1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 P2 110.1(5) . . ?
C5 C6 H6A 109.6 . . ?
P2 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
P2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 P2 115.4(6) . . ?
C8 C7 H7A 108.4 . . ?
P2 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
P2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 119.5(6) . . ?
C10 C9 H9A 107.4 . . ?
P2 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
P2 C9 H9B 107.4 . . ?
H9A C9 H9B 107 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P3 116.2(6) . . ?
C12 C11 H11A 108.2 . . ?
P3 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P3 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P3 115.5(7) . . ?
C14 C13 H13A 108.4 . . ?
P3 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 108.4(6) . . ?
C16 C15 H15A 110 . . ?
P3 C15 H15A 110 . . ?
C16 C15 H15B 110 . . ?
P3 C15 H15B 110 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 P4 110.7(6) . . ?
C15 C16 H16A 109.5 . . ?
P4 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
P4 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 P4 117.6(7) . . ?
C18 C17 H17A 107.9 . . ?
P4 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
P4 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P4 117.3(10) . . ?
C20 C19 H19A 108 . . ?
P4 C19 H19A 108 . . ?
C20 C19 H19B 108 . . ?
P4 C19 H19B 108 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 P4 C19 96.0(6) . . ?
C17 P4 C16 101.3(4) . . ?
C19 P4 C16 114.9(5) . . ?
C17 P4 C19B 108.7(9) . . ?
C16 P4 C19B 88.7(5) . . ?
C17 P4 Mn1 121.0(3) . . ?
C19 P4 Mn1 113.9(4) . . ?
C16 P4 Mn1 109.0(3) . . ?
C19B P4 Mn1 121.1(8) . . ?
C20B C19B P4 117.6(15) . . ?
C20B C19B H19C 107.9 . . ?
P4 C19B H19C 107.9 . . ?
C20B C19B H19D 107.9 . . ?
P4 C19B H19D 107.9 . . ?
H19C C19B H19D 107.2 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O1 C21 Mn1 173.5(6) . . ?
C23 C22 C27 111.7(7) . . ?
C23 C22 B1 120.0(7) . . ?
C27 C22 B1 128.1(6) . . ?
C24 C23 F1 116.6(7) . . ?
C24 C23 C22 125.4(7) . . ?
F1 C23 C22 117.9(7) . . ?
F2 C24 C25 120.8(7) . . ?
F2 C24 C23 120.3(7) . . ?
C25 C24 C23 118.9(7) . . ?
C24 C25 F3 119.5(7) . . ?
C24 C25 C26 120.4(7) . . ?
F3 C25 C26 120.1(7) . . ?
F4 C26 C25 120.7(7) . . ?
F4 C26 C27 120.2(7) . . ?
C25 C26 C27 119.0(7) . . ?
F5 C27 C26 115.4(7) . . ?
F5 C27 C22 120.0(6) . . ?
C26 C27 C22 124.5(7) . . ?
C29 C28 C33 113.7(7) . . ?
C29 C28 B1 119.6(7) . . ?
C33 C28 B1 126.5(7) . . ?
F6 C29 C28 119.2(7) . . ?
F6 C29 C30 116.7(7) . . ?
C28 C29 C30 124.2(8) . . ?
C31 C30 F7 119.5(7) . . ?
C31 C30 C29 120.0(7) . . ?
F7 C30 C29 120.5(7) . . ?
C30 C31 F8 120.7(7) . . ?
C30 C31 C32 119.4(7) . . ?
F8 C31 C32 119.9(7) . . ?
F9 C32 C31 120.7(7) . . ?
F9 C32 C33 120.1(6) . . ?
C31 C32 C33 119.1(7) . . ?
F10 C33 C28 122.3(6) . . ?
F10 C33 C32 114.2(6) . . ?
C28 C33 C32 123.5(7) . . ?
C35 C34 C39 112.9(7) . . ?
C35 C34 B1 126.8(7) . . ?
C39 C34 B1 119.9(6) . . ?
F11 C35 C36 114.5(6) . . ?
F11 C35 C34 121.1(7) . . ?
C36 C35 C34 124.4(7) . . ?
F12 C36 C37 119.7(7) . . ?
F12 C36 C35 120.3(7) . . ?
C37 C36 C35 120.0(7) . . ?
F13 C37 C36 121.3(7) . . ?
F13 C37 C38 120.3(8) . . ?
C36 C37 C38 118.4(7) . . ?
F14 C38 C39 121.4(7) . . ?
F14 C38 C37 119.2(7) . . ?
C39 C38 C37 119.4(8) . . ?
F15 C39 C38 116.2(7) . . ?
F15 C39 C34 118.9(7) . . ?
C38 C39 C34 124.8(7) . . ?
C41 C40 C45 114.6(7) . . ?
C41 C40 B1 118.5(6) . . ?
C45 C40 B1 126.6(7) . . ?
F16 C41 C42 117.7(7) . . ?
F16 C41 C40 120.4(7) . . ?
C42 C41 C40 121.9(7) . . ?
C43 C42 F17 120.7(7) . . ?
C43 C42 C41 120.8(7) . . ?
F17 C42 C41 118.4(7) . . ?
C42 C43 F18 120.6(7) . . ?
C42 C43 C44 120.2(7) . . ?
F18 C43 C44 119.3(7) . . ?
F19 C44 C43 121.1(7) . . ?
F19 C44 C45 119.5(7) . . ?
C43 C44 C45 119.4(7) . . ?
F20 C45 C44 115.0(7) . . ?
F20 C45 C40 121.9(7) . . ?
C44 C45 C40 123.0(8) . . ?
C22 B1 C28 102.6(6) . . ?
C22 B1 C40 112.9(6) . . ?
C28 B1 C40 114.7(6) . . ?
C22 B1 C34 112.4(6) . . ?
C28 B1 C34 113.0(6) . . ?
C40 B1 C34 101.8(6) . . ?
C5 P1 C3 103.0(4) . . ?
C5 P1 C1 101.5(4) . . ?
C3 P1 C1 100.5(4) . . ?
C5 P1 Mn1 107.0(3) . . ?
C3 P1 Mn1 127.3(3) . . ?
C1 P1 Mn1 114.3(3) . . ?
C9 P2 C7 100.2(4) . . ?
C9 P2 C6 102.0(4) . . ?
C7 P2 C6 101.0(4) . . ?
C9 P2 Mn1 116.0(3) . . ?
C7 P2 Mn1 124.3(3) . . ?
C6 P2 Mn1 110.3(3) . . ?
C11 P3 C15 102.9(4) . . ?
C11 P3 C13 101.5(4) . . ?
C15 P3 C13 103.4(4) . . ?
C11 P3 Mn1 124.4(3) . . ?
C15 P3 Mn1 106.3(3) . . ?
C13 P3 Mn1 115.9(3) . . ?
C21 Mn1 N1 176.3(3) . . ?
C21 Mn1 P3 90.0(3) . . ?
N1 Mn1 P3 90.56(19) . . ?
C21 Mn1 P4 86.3(2) . . ?
N1 Mn1 P4 90.15(17) . . ?
P3 Mn1 P4 83.56(9) . . ?
C21 Mn1 P1 91.5(3) . . ?
N1 Mn1 P1 88.08(19) . . ?
P3 Mn1 P1 177.82(9) . . ?
P4 Mn1 P1 98.15(9) . . ?
C21 Mn1 P2 95.4(2) . . ?
N1 Mn1 P2 88.19(17) . . ?
P3 Mn1 P2 95.65(8) . . ?
P4 Mn1 P2 178.15(9) . . ?
P1 Mn1 P2 82.61(8) . . ?
Mn1 N1 H1C 109.5 . . ?
Mn1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
Mn1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1937248'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-05-31T15:46:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C53 H51 Mn N O P4, C32 H12 B F24, 2(C H2 Cl2)'
_chemical_formula_sum            'C87 H67 B Cl4 F24 Mn N O P4'
_chemical_formula_weight         1929.84

#----------------------------------------------------------------------------#
#                   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                   13.128(5)
_cell_length_b                   18.154(6)
_cell_length_c                   18.203(6)
_cell_angle_alpha                96.069(12)
_cell_angle_beta                 92.463(14)
_cell_angle_gamma                99.009(15)
_cell_volume                     4253(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9477
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.21
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956

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

_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.978

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.062603
_diffrn_orient_matrix_ub_12      -0.033712
_diffrn_orient_matrix_ub_13      0.013405
_diffrn_orient_matrix_ub_21      0.032442
_diffrn_orient_matrix_ub_22      0.000749
_diffrn_orient_matrix_ub_23      0.050792
_diffrn_orient_matrix_ub_31      -0.031571
_diffrn_orient_matrix_ub_32      0.04495
_diffrn_orient_matrix_ub_33      0.017215
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_number            153570
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             18945
_reflns_number_gt                15989
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_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)+(0.0547P)²+9.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_number_reflns         18945
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     357
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.08598(19) 0.41789(13) 0.47461(13) 0.0195(5) Uani 1 1 d . . . . .
H1A H 0.1446 0.4599 0.4829 0.023 Uiso 1 1 calc R U . . .
H1B H 0.0255 0.4344 0.4981 0.023 Uiso 1 1 calc R U . . .
C1O C 0.27139(17) 0.42627(12) 0.37542(12) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.11386(19) 0.34998(14) 0.50880(13) 0.0209(5) Uani 1 1 d . . . . .
H2A H 0.0498 0.3176 0.5202 0.025 Uiso 1 1 calc R U . . .
H2B H 0.1557 0.3671 0.5558 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33217(18) 0.29540(13) 0.18544(13) 0.0184(4) Uani 1 1 d . . . . .
H3A H 0.3987 0.2873 0.1649 0.022 Uiso 1 1 calc R U . . .
H3B H 0.2779 0.2537 0.1637 0.022 Uiso 1 1 calc R U . . .
C4 C 0.30524(18) 0.37009(13) 0.16651(13) 0.0189(5) Uani 1 1 d . . . . .
H4A H 0.2895 0.3674 0.1125 0.023 Uiso 1 1 calc R U . . .
H4B H 0.3649 0.4105 0.1806 0.023 Uiso 1 1 calc R U . . .
C5 C 0.02084(17) 0.47949(13) 0.34780(13) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.09287(19) 0.54553(14) 0.36060(14) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.1585 0.5449 0.3844 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0687(2) 0.61212(14) 0.33865(17) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.1179 0.6569 0.3475 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0267(2) 0.61361(15) 0.30393(16) 0.0295(6) Uani 1 1 d . . . . .
H8 H -0.0426 0.6591 0.2886 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0986(2) 0.54907(16) 0.29167(16) 0.0298(6) Uani 1 1 d . . . . .
H9 H -0.1643 0.5501 0.2681 0.036 Uiso 1 1 calc R U . . .
C10 C -0.07516(19) 0.48222(14) 0.31370(15) 0.0230(5) Uani 1 1 d . . . . .
H10 H -0.1253 0.438 0.3053 0.028 Uiso 1 1 calc R U . . .
C11 C -0.07132(17) 0.33108(13) 0.37067(14) 0.0203(5) Uani 1 1 d . . . . .
C12 C -0.10895(19) 0.28784(14) 0.30480(17) 0.0269(6) Uani 1 1 d . . . . .
H12 H -0.0684 0.2899 0.2629 0.032 Uiso 1 1 calc R U . . .
C13 C -0.2052(2) 0.24126(16) 0.2987(2) 0.0389(7) Uani 1 1 d . . . . .
H13 H -0.2298 0.2123 0.2531 0.047 Uiso 1 1 calc R U . . .
C14 C -0.2641(2) 0.23778(18) 0.3596(2) 0.0452(9) Uani 1 1 d . . . . .
H14 H -0.3291 0.2058 0.3561 0.054 Uiso 1 1 calc R U . . .
C15 C -0.2289(2) 0.2804(2) 0.4250(2) 0.0433(9) Uani 1 1 d . . . . .
H15 H -0.2702 0.2779 0.4665 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1331(2) 0.32767(17) 0.43167(17) 0.0315(6) Uani 1 1 d . . . . .
H16 H -0.11 0.3573 0.4773 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1184(9) 0.1975(6) 0.4398(9) 0.0180(5) Uani 0.445(6) 1 d G . P A 1
C18 C 0.0150(9) 0.1825(3) 0.4554(5) 0.0264(16) Uani 0.445(6) 1 d G . P A 1
H18 H -0.0179 0.2216 0.4775 0.032 Uiso 0.445(6) 1 calc R U P A 1
C19 C -0.0403(5) 0.1104(4) 0.4387(4) 0.0361(13) Uani 0.445(6) 1 d G . P A 1
H19 H -0.111 0.1002 0.4494 0.043 Uiso 0.445(6) 1 calc R U P A 1
C20 C 0.0079(6) 0.0532(4) 0.4064(4) 0.0325(12) Uani 0.445(6) 1 d G . P A 1
H20 H -0.0299 0.004 0.3949 0.039 Uiso 0.445(6) 1 calc R U P A 1
C21 C 0.1113(7) 0.0682(7) 0.3908(6) 0.0257(10) Uani 0.445(6) 1 d G . P A 1
H21 H 0.1442 0.0291 0.3687 0.031 Uiso 0.445(6) 1 calc R U P A 1
C22 C 0.1666(6) 0.1403(8) 0.4075(9) 0.0198(5) Uani 0.445(6) 1 d G . P A 1
H22 H 0.2373 0.1505 0.3968 0.024 Uiso 0.445(6) 1 calc R U P A 1
C23 C 0.30525(17) 0.29834(13) 0.50504(12) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.3516(2) 0.23631(15) 0.51688(15) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.3192 0.1874 0.4968 0.03 Uiso 1 1 calc R U . . .
C25 C 0.4455(2) 0.24587(17) 0.55817(17) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.477 0.2033 0.5655 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4935(2) 0.31655(18) 0.58863(16) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.5583 0.3226 0.6158 0.04 Uiso 1 1 calc R U . . .
C27 C 0.4465(2) 0.37862(16) 0.57919(14) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.478 0.4271 0.601 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3536(2) 0.36952(14) 0.53785(13) 0.0228(5) Uani 1 1 d . . . . .
H28 H 0.3219 0.4122 0.5315 0.027 Uiso 1 1 calc R U . . .
C29 C 0.36474(18) 0.20127(13) 0.29541(14) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.3099(2) 0.13998(14) 0.24905(16) 0.0287(6) Uani 1 1 d . . . . .
H30 H 0.2651 0.1483 0.2095 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3208(3) 0.06692(16) 0.2606(2) 0.0402(8) Uani 1 1 d . . . . .
H31 H 0.2834 0.0257 0.229 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3855(2) 0.05421(16) 0.3178(2) 0.0449(9) Uani 1 1 d . . . . .
H32 H 0.3915 0.0043 0.3263 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4420(2) 0.11426(17) 0.3631(2) 0.0405(8) Uani 1 1 d . . . . .
H33 H 0.4877 0.1054 0.4018 0.049 Uiso 1 1 calc R U . . .
C34 C 0.43197(19) 0.18753(15) 0.35183(17) 0.0275(6) Uani 1 1 d . . . . .
H34 H 0.4712 0.2284 0.3829 0.033 Uiso 1 1 calc R U . . .
C35 C 0.47039(16) 0.35162(12) 0.31370(13) 0.0151(4) Uani 1 1 d . . . . .
C36 C 0.49259(18) 0.38113(14) 0.38731(14) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.4404 0.3741 0.4216 0.026 Uiso 1 1 calc R U . . .
C37 C 0.58964(19) 0.42079(14) 0.41174(15) 0.0233(5) Uani 1 1 d . . . . .
H37 H 0.6035 0.44 0.4624 0.028 Uiso 1 1 calc R U . . .
C38 C 0.66578(19) 0.43218(14) 0.36217(15) 0.0244(5) Uani 1 1 d . . . . .
H38 H 0.7318 0.46 0.3784 0.029 Uiso 1 1 calc R U . . .
C39 C 0.64525(19) 0.40282(15) 0.28871(15) 0.0255(5) Uani 1 1 d . . . . .
H39 H 0.6975 0.4105 0.2545 0.031 Uiso 1 1 calc R U . . .
C40 C 0.54853(18) 0.36206(14) 0.26448(14) 0.0218(5) Uani 1 1 d . . . . .
H40 H 0.5358 0.3413 0.2142 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2049(6) 0.4929(4) 0.2061(4) 0.0195(6) Uani 0.585(13) 1 d G U P B 1
C42 C 0.2879(6) 0.5400(6) 0.2448(4) 0.0177(13) Uani 0.585(13) 1 d G U P B 1
H42 H 0.3313 0.5206 0.2785 0.021 Uiso 0.585(13) 1 calc R U P B 1
C43 C 0.3075(6) 0.6155(5) 0.2342(4) 0.0235(13) Uani 0.585(13) 1 d G U P B 1
H43 H 0.3643 0.6478 0.2606 0.028 Uiso 0.585(13) 1 calc R U P B 1
C44 C 0.2440(6) 0.6439(3) 0.1849(5) 0.0335(11) Uani 0.585(13) 1 d G U P B 1
H44 H 0.2574 0.6955 0.1776 0.04 Uiso 0.585(13) 1 calc R U P B 1
C45 C 0.1610(5) 0.5967(4) 0.1462(5) 0.0402(17) Uani 0.585(13) 1 d G U P B 1
H45 H 0.1176 0.6161 0.1125 0.048 Uiso 0.585(13) 1 calc R U P B 1
C46 C 0.1414(5) 0.5212(4) 0.1568(5) 0.0318(16) Uani 0.585(13) 1 d G U P B 1
H46 H 0.0847 0.489 0.1303 0.038 Uiso 0.585(13) 1 calc R U P B 1
C47 C 0.08265(18) 0.34806(13) 0.15196(13) 0.0180(4) Uani 1 1 d . . . . .
C48 C -0.0126(2) 0.37213(17) 0.15865(16) 0.0303(6) Uani 1 1 d . . . . .
H48 H -0.0192 0.4118 0.1957 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0984(2) 0.33931(19) 0.11223(18) 0.0376(7) Uani 1 1 d . . . . .
H49 H -0.1622 0.3573 0.1171 0.045 Uiso 1 1 calc R U . . .
C50 C -0.0908(2) 0.28068(17) 0.05912(16) 0.0342(6) Uani 1 1 d . . . . .
H50 H -0.1495 0.2576 0.0279 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0028(2) 0.25579(17) 0.05159(16) 0.0340(6) Uani 1 1 d . . . . .
H51 H 0.0083 0.2155 0.0149 0.041 Uiso 1 1 calc R U . . .
C52 C 0.0890(2) 0.28919(15) 0.09723(14) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.1529 0.2717 0.0911 0.03 Uiso 1 1 calc R U . . .
C53 C 0.37816(17) 0.13313(13) 0.74034(13) 0.0165(4) Uani 1 1 d . . . . .
C54 C 0.28511(18) 0.16247(13) 0.74086(13) 0.0183(4) Uani 1 1 d . . . . .
H54 H 0.2732 0.196 0.7822 0.022 Uiso 1 1 calc R U . . .
C55 C 0.21019(18) 0.14405(13) 0.68299(14) 0.0194(5) Uani 1 1 d . . . . .
C56 C 0.22282(18) 0.09499(13) 0.62157(13) 0.0191(5) Uani 1 1 d . . . . .
H56 H 0.1729 0.0844 0.5809 0.023 Uiso 1 1 calc R U . . .
C57 C 0.31130(18) 0.06202(13) 0.62178(13) 0.0193(5) Uani 1 1 d . . . . .
C58 C 0.38652(17) 0.08055(13) 0.68003(13) 0.0182(4) Uani 1 1 d . . . . .
H58 H 0.4458 0.0565 0.6786 0.022 Uiso 1 1 calc R U . . .
C61 C 0.58288(17) 0.14962(12) 0.78311(12) 0.0155(4) Uani 1 1 d . . . . .
C62 C 0.61182(18) 0.16632(12) 0.71287(13) 0.0169(4) Uani 1 1 d . . . . .
H62 H 0.5608 0.1769 0.6787 0.02 Uiso 1 1 calc R U . . .
C63 C 0.71225(18) 0.16803(13) 0.69129(13) 0.0177(4) Uani 1 1 d . . . . .
C64 C 0.79032(18) 0.15593(13) 0.73986(13) 0.0187(5) Uani 1 1 d . . . . .
H64 H 0.8591 0.1572 0.7252 0.022 Uiso 1 1 calc R U . . .
C65 C 0.76442(18) 0.14185(12) 0.81090(13) 0.0180(4) Uani 1 1 d . . . . .
C66 C 0.66315(18) 0.13735(12) 0.83168(13) 0.0175(4) Uani 1 1 d . . . . .
H66 H 0.6478 0.1257 0.8801 0.021 Uiso 1 1 calc R U . . .
C67 C 0.73363(19) 0.18472(15) 0.61433(14) 0.0233(5) Uani 1 1 d . . . . .
C68 C 0.85066(19) 0.13251(15) 0.86403(14) 0.0253(5) Uani 1 1 d D . . . .
C69 C 0.42665(18) 0.09639(13) 0.86840(13) 0.0176(4) Uani 1 1 d . . . . .
C70 C 0.3563(2) 0.11419(14) 0.92055(13) 0.0229(5) Uani 1 1 d . . . . .
H70 H 0.3388 0.1632 0.9256 0.027 Uiso 1 1 calc R U . . .
C71 C 0.3116(2) 0.06206(15) 0.96512(14) 0.0290(6) Uani 1 1 d . . . . .
C72 C 0.3350(2) -0.01001(15) 0.95951(15) 0.0304(6) Uani 1 1 d . . . . .
H72 H 0.3043 -0.0456 0.99 0.036 Uiso 1 1 calc R U . . .
C73 C 0.4042(2) -0.02879(14) 0.90831(14) 0.0253(5) Uani 1 1 d . . . . .
C74 C 0.44923(19) 0.02342(13) 0.86374(13) 0.0201(5) Uani 1 1 d . . . . .
H74 H 0.4967 0.0091 0.8291 0.024 Uiso 1 1 calc R U . . .
C75 C 0.4276(3) -0.10727(16) 0.89843(18) 0.0358(7) Uani 1 1 d . . . . .
C76 C 0.2335(3) 0.08427(19) 1.01749(19) 0.0459(9) Uani 1 1 d . . . . .
C77 C 0.47496(18) 0.24286(13) 0.84502(13) 0.0179(4) Uani 1 1 d . . . . .
C78 C 0.52001(18) 0.26641(13) 0.91671(14) 0.0210(5) Uani 1 1 d . . . . .
H78 H 0.5413 0.2302 0.9455 0.025 Uiso 1 1 calc R U . . .
C79 C 0.5343(2) 0.34130(14) 0.94681(15) 0.0261(5) Uani 1 1 d . . . . .
C80 C 0.5014(2) 0.39563(14) 0.90760(16) 0.0291(6) Uani 1 1 d . . . . .
H80 H 0.5094 0.4465 0.9287 0.035 Uiso 1 1 calc R U . . .
C81 C 0.4567(2) 0.37360(14) 0.83705(15) 0.0263(5) Uani 1 1 d . . . . .
C82 C 0.44609(19) 0.29919(13) 0.80558(14) 0.0217(5) Uani 1 1 d . . . . .
H82 H 0.4185 0.2864 0.756 0.026 Uiso 1 1 calc R U . . .
N1 N 0.10722(15) 0.23928(11) 0.28097(11) 0.0179(4) Uani 1 1 d . . . . .
H1C H 0.1458 0.2019 0.2826 0.027 Uiso 1 1 calc R U . . .
H1D H 0.089 0.2436 0.233 0.027 Uiso 1 1 calc R U . . .
H1E H 0.0493 0.2282 0.306 0.027 Uiso 1 1 calc R U . . .
O1 O 0.31973(13) 0.48139(9) 0.40698(9) 0.0207(3) Uani 1 1 d . . . . .
B1 B 0.4659(2) 0.15494(14) 0.80921(14) 0.0156(5) Uani 1 1 d . . . . .
F1 F 0.0966(3) 0.2116(2) 0.75008(16) 0.0399(8) Uani 0.866(6) 1 d D . P C 1
F2 F 0.1200(2) 0.23496(17) 0.63895(14) 0.0496(9) Uani 0.866(6) 1 d D . P C 1
F3 F 0.02970(16) 0.13236(15) 0.6590(2) 0.0608(11) Uani 0.866(6) 1 d D . P C 1
C59 C 0.1147(2) 0.17946(15) 0.68438(15) 0.0288(6) Uani 1 1 d D . . . .
F1B F 0.1184(18) 0.2291(10) 0.7431(9) 0.027(5) Uani 0.134(6) 1 d D U P C 2
F2B F 0.0743(13) 0.1935(11) 0.6258(7) 0.049(5) Uani 0.134(6) 1 d D U P C 2
F3B F 0.0386(11) 0.1236(7) 0.7065(11) 0.046(4) Uani 0.134(6) 1 d D U P C 2
F4 F 0.42167(16) 0.0147(2) 0.53811(17) 0.0608(12) Uani 0.866(6) 1 d D . P C 1
F5 F 0.2621(3) 0.0017(3) 0.5015(3) 0.0318(10) Uani 0.866(6) 1 d D . P C 1
F6 F 0.3127(3) -0.06543(14) 0.58161(13) 0.0528(9) Uani 0.866(6) 1 d D . P C 1
C60 C 0.32728(19) 0.00567(16) 0.55944(15) 0.0279(6) Uani 1 1 d D . . . .
F4B F 0.3714(10) -0.0459(6) 0.5688(6) 0.018(3) Uani 0.134(6) 1 d D U P C 2
F5B F 0.3992(10) 0.0490(7) 0.5130(7) 0.027(3) Uani 0.134(6) 1 d D U P C 2
F6B F 0.2493(18) -0.011(2) 0.5088(17) 0.020(6) Uani 0.134(6) 1 d D U P C 2
F7 F 0.82930(13) 0.17828(13) 0.59619(10) 0.0481(5) Uani 1 1 d . . . . .
F8 F 0.72124(14) 0.25509(9) 0.60389(9) 0.0336(4) Uani 1 1 d . . . . .
F9 F 0.66787(14) 0.14041(10) 0.56349(9) 0.0382(4) Uani 1 1 d . . . . .
F10 F 0.89462(15) 0.07264(12) 0.84258(11) 0.0478(5) Uani 1 1 d D . . . .
F11 F 0.82089(12) 0.12435(10) 0.93234(9) 0.0320(4) Uani 1 1 d D . . . .
F12 F 0.92661(14) 0.19201(11) 0.87078(10) 0.0458(5) Uani 1 1 d D . . . .
F13 F 0.3814(3) -0.14653(13) 0.83934(18) 0.0975(11) Uani 1 1 d . U . . .
F14 F 0.4058(3) -0.14353(15) 0.95676(17) 0.0887(10) Uani 1 1 d . . . . .
F15 F 0.52770(18) -0.10981(12) 0.89160(15) 0.0611(6) Uani 1 1 d . . . . .
F16 F 0.14069(19) 0.0794(2) 0.98488(17) 0.1061(13) Uani 1 1 d . U . . .
F17 F 0.2252(3) 0.04337(13) 1.07407(15) 0.0932(11) Uani 1 1 d . U . . .
F18 F 0.25870(18) 0.15450(11) 1.04926(11) 0.0518(5) Uani 1 1 d . U . . .
F19 F 0.6560(3) 0.3240(2) 1.0374(2) 0.0830(12) Uani 0.722(2) 1 d D U P D 1
F20 F 0.5171(3) 0.3622(3) 1.07191(17) 0.0801(12) Uani 0.722(2) 1 d D U P D 1
F21 F 0.6344(3) 0.43396(18) 1.02971(18) 0.0620(9) Uani 0.722(2) 1 d D U P D 1
C83 C 0.5820(2) 0.36359(17) 1.02337(18) 0.0400(7) Uani 1 1 d D . . . .
F19B F 0.5792(8) 0.3059(4) 1.0679(4) 0.0620(9) Uani 0.278(2) 1 d D . P D 2
F20B F 0.5161(8) 0.4041(6) 1.0686(6) 0.0830(12) Uani 0.278(2) 1 d D . P D 2
F21B F 0.6681(7) 0.4054(8) 1.0385(5) 0.0801(12) Uani 0.278(2) 1 d D . P D 2
F22 F 0.3744(3) 0.48049(18) 0.83214(14) 0.0664(12) Uani 0.722(2) 1 d D . P D 1
F23 F 0.4868(2) 0.46556(18) 0.75225(19) 0.0490(7) Uani 0.722(2) 1 d D . P D 1
F24 F 0.33895(19) 0.39825(13) 0.74025(15) 0.0398(6) Uani 0.722(2) 1 d D . P D 1
C84 C 0.4187(2) 0.43071(15) 0.79378(17) 0.0351(7) Uani 1 1 d D . . . .
F22B F 0.4651(5) 0.5022(3) 0.8337(4) 0.0398(6) Uani 0.278(2) 1 d D . P D 2
F23B F 0.4654(10) 0.4341(5) 0.7367(4) 0.0664(12) Uani 0.278(2) 1 d D . P D 2
F24B F 0.3277(5) 0.4279(4) 0.7975(5) 0.0490(7) Uani 0.278(2) 1 d D . P D 2
P1 P 0.05577(4) 0.39180(3) 0.37457(3) 0.01400(12) Uani 1 1 d . . . . .
P2 P 0.18817(4) 0.29456(3) 0.44483(3) 0.01423(12) Uani 1 1 d . . . . .
P3 P 0.34200(4) 0.29742(3) 0.28669(3) 0.01392(12) Uani 1 1 d . . . . .
P4 P 0.19219(4) 0.39163(3) 0.21657(3) 0.01427(12) Uani 1 1 d . . . . .
Mn1 Mn 0.19598(2) 0.34341(2) 0.33121(2) 0.01191(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8728(2) 0.55178(15) 1.06893(18) 0.1397(9) Uani 0.840(2) 1 d D . P E 1
C85 C 0.8744(7) 0.6452(5) 1.1020(6) 0.1397(9) Uani 0.840(2) 1 d D U P E 1
H85A H 0.9413 0.6736 1.0904 0.168 Uiso 0.840(2) 1 calc R U P E 1
H85B H 0.8738 0.6482 1.1567 0.168 Uiso 0.840(2) 1 calc R U P E 1
Cl2 Cl 0.77510(17) 0.69332(14) 1.07079(12) 0.1158(8) Uani 0.840(2) 1 d D . P E
1
Cl3 Cl 0.8980(3) 0.11447(15) 0.13612(14) 0.0734(9) Uani 0.508(3) 1 d D . P F 1
C86 C 0.8670(9) 0.0314(5) 0.1812(4) 0.078(4) Uani 0.508(3) 1 d D . P F 1
H86A H 0.791 0.0167 0.1809 0.094 Uiso 0.508(3) 1 calc R U P F 1
H86B H 0.8958 -0.0105 0.1549 0.094 Uiso 0.508(3) 1 calc R U P F 1
Cl4 Cl 0.9193(3) 0.05026(14) 0.27103(13) 0.0951(13) Uani 0.508(3) 1 d D U P F 1
Cl1B Cl 0.9190(9) 0.5060(7) 1.0295(9) 0.1397(9) Uani 0.160(2) 1 d D . P E 2
C85B C 0.889(3) 0.587(2) 1.079(2) 0.1397(9) Uani 0.160(2) 1 d D . P E 2
H85C H 0.9493 0.6272 1.0789 0.168 Uiso 0.160(2) 1 calc R U P E 2
H85D H 0.8809 0.5767 1.1309 0.168 Uiso 0.160(2) 1 calc R U P E 2
Cl2B Cl 0.7768(8) 0.6218(7) 1.0476(6) 0.1158(8) Uani 0.160(2) 1 d D . P E 2
Cl3B Cl 0.9688(4) 0.0933(2) 0.14378(19) 0.1151(18) Uani 0.492(3) 1 d D U P F 2
C86B C 0.9214(6) 0.0189(4) 0.1974(5) 0.084(4) Uani 0.492(3) 1 d D . P F 2
H86C H 0.9014 -0.0287 0.1645 0.101 Uiso 0.492(3) 1 calc R U P F 2
H86D H 0.9763 0.012 0.2339 0.101 Uiso 0.492(3) 1 calc R U P F 2
Cl4B Cl 0.81566(19) 0.04147(16) 0.24285(16) 0.0795(10) Uani 0.492(3) 1 d D . P
F 2
C17B C 0.1219(7) 0.1950(4) 0.4411(7) 0.0180(5) Uani 0.555(6) 1 d G . P A 2
C18B C 0.0292(6) 0.1755(3) 0.4738(4) 0.0264(16) Uani 0.555(6) 1 d G . P A 2
H18B H -0.0031 0.2133 0.4989 0.032 Uiso 0.555(6) 1 calc R U P A 2
C19B C -0.0163(4) 0.1006(3) 0.4697(3) 0.0361(13) Uani 0.555(6) 1 d G . P A 2
H19B H -0.0797 0.0872 0.492 0.043 Uiso 0.555(6) 1 calc R U P A 2
C20B C 0.0310(5) 0.0452(3) 0.4329(3) 0.0325(12) Uani 0.555(6) 1 d G . P A 2
H20B H -0.0001 -0.006 0.4301 0.039 Uiso 0.555(6) 1 calc R U P A 2
C21B C 0.1237(5) 0.0647(6) 0.4003(4) 0.0257(10) Uani 0.555(6) 1 d G . P A 2
H21B H 0.156 0.0269 0.3752 0.031 Uiso 0.555(6) 1 calc R U P A 2
C22B C 0.1692(5) 0.1396(7) 0.4044(7) 0.0198(5) Uani 0.555(6) 1 d G . P A 2
H22B H 0.2325 0.153 0.3821 0.024 Uiso 0.555(6) 1 calc R U P A 2
C41B C 0.2040(10) 0.4924(6) 0.1996(6) 0.0195(6) Uani 0.415(13) 1 d G . P B 2
C42B C 0.2667(10) 0.5459(8) 0.2489(6) 0.0177(13) Uani 0.415(13) 1 d G . P B 2
H42B H 0.2964 0.5318 0.2928 0.021 Uiso 0.415(13) 1 calc R U P B 2
C43B C 0.2861(9) 0.6203(8) 0.2342(6) 0.0235(13) Uani 0.415(13) 1 d G . P B 2
H43B H 0.329 0.6569 0.2679 0.028 Uiso 0.415(13) 1 calc R U P B 2
C44B C 0.2426(9) 0.6410(5) 0.1700(7) 0.0335(11) Uani 0.415(13) 1 d G . P B 2
H44B H 0.2559 0.6918 0.1599 0.04 Uiso 0.415(13) 1 calc R U P B 2
C45B C 0.1799(9) 0.5874(6) 0.1207(6) 0.0402(17) Uani 0.415(13) 1 d G . P B 2
H45B H 0.1502 0.6016 0.0769 0.048 Uiso 0.415(13) 1 calc R U P B 2
C46B C 0.1605(8) 0.5131(5) 0.1355(6) 0.0318(16) Uani 0.415(13) 1 d G . P B 2
H46B H 0.1176 0.4765 0.1018 0.038 Uiso 0.415(13) 1 calc R U P B 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 C2 1.525(3) . ?
C1 P1 1.842(2) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1O O1 1.176(3) . ?
C1O Mn1 1.761(2) . ?
C2 P2 1.865(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.523(3) . ?
C3 P3 1.838(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 P4 1.846(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C10 1.391(3) . ?
C5 C6 1.397(3) . ?
C5 P1 1.832(2) . ?
C6 C7 1.391(4) . ?
C6 H6 0.95 . ?
C7 C8 1.384(4) . ?
C7 H7 0.95 . ?
C8 C9 1.376(4) . ?
C8 H8 0.95 . ?
C9 C10 1.392(3) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.388(4) . ?
C11 C16 1.404(4) . ?
C11 P1 1.844(2) . ?
C12 C13 1.399(4) . ?
C12 H12 0.95 . ?
C13 C14 1.378(5) . ?
C13 H13 0.95 . ?
C14 C15 1.370(6) . ?
C14 H14 0.95 . ?
C15 C16 1.399(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.39 . ?
C17 C22 1.39 . ?
C17 P2 1.846(7) . ?
C18 C19 1.39 . ?
C18 H18 0.95 . ?
C19 C20 1.39 . ?
C19 H19 0.95 . ?
C20 C21 1.39 . ?
C20 H20 0.95 . ?
C21 C22 1.39 . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.393(3) . ?
C23 C28 1.406(3) . ?
C23 P2 1.837(2) . ?
C24 C25 1.392(4) . ?
C24 H24 0.95 . ?
C25 C26 1.385(4) . ?
C25 H25 0.95 . ?
C26 C27 1.389(4) . ?
C26 H26 0.95 . ?
C27 C28 1.383(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C34 1.393(4) . ?
C29 C30 1.402(4) . ?
C29 P3 1.838(2) . ?
C30 C31 1.393(4) . ?
C30 H30 0.95 . ?
C31 C32 1.377(5) . ?
C31 H31 0.95 . ?
C32 C33 1.386(5) . ?
C32 H32 0.95 . ?
C33 C34 1.392(4) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.390(3) . ?
C35 C40 1.395(3) . ?
C35 P3 1.832(2) . ?
C36 C37 1.391(3) . ?
C36 H36 0.95 . ?
C37 C38 1.381(4) . ?
C37 H37 0.95 . ?
C38 C39 1.385(4) . ?
C38 H38 0.95 . ?
C39 C40 1.394(3) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.39 . ?
C41 C46 1.39 . ?
C41 P4 1.850(6) . ?
C42 C43 1.39 . ?
C42 H42 0.95 . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 C46 1.39 . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C48 1.394(4) . ?
C47 C52 1.397(3) . ?
C47 P4 1.838(2) . ?
C48 C49 1.392(4) . ?
C48 H48 0.95 . ?
C49 C50 1.379(4) . ?
C49 H49 0.95 . ?
C50 C51 1.381(4) . ?
C50 H50 0.95 . ?
C51 C52 1.391(4) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C58 1.396(3) . ?
C53 C54 1.407(3) . ?
C53 B1 1.638(3) . ?
C54 C55 1.387(3) . ?
C54 H54 0.95 . ?
C55 C56 1.386(3) . ?
C55 C59 1.496(3) . ?
C56 C57 1.388(3) . ?
C56 H56 0.95 . ?
C57 C58 1.394(3) . ?
C57 C60 1.490(3) . ?
C58 H58 0.95 . ?
C61 C62 1.399(3) . ?
C61 C66 1.406(3) . ?
C61 B1 1.641(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.95 . ?
C63 C64 1.383(3) . ?
C63 C67 1.493(3) . ?
C64 C65 1.391(3) . ?
C64 H64 0.95 . ?
C65 C66 1.390(3) . ?
C65 C68 1.499(3) . ?
C66 H66 0.95 . ?
C67 F7 1.332(3) . ?
C67 F9 1.344(3) . ?
C67 F8 1.345(3) . ?
C68 F11 1.335(3) . ?
C68 F10 1.339(3) . ?
C68 F12 1.342(3) . ?
C69 C74 1.397(3) . ?
C69 C70 1.401(3) . ?
C69 B1 1.635(3) . ?
C70 C71 1.389(4) . ?
C70 H70 0.95 . ?
C71 C72 1.385(4) . ?
C71 C76 1.502(4) . ?
C72 C73 1.383(4) . ?
C72 H72 0.95 . ?
C73 C74 1.391(4) . ?
C73 C75 1.498(4) . ?
C74 H74 0.95 . ?
C75 F13 1.296(4) . ?
C75 F14 1.325(4) . ?
C75 F15 1.333(4) . ?
C76 F16 1.318(5) . ?
C76 F18 1.329(4) . ?
C76 F17 1.330(4) . ?
C77 C82 1.399(3) . ?
C77 C78 1.404(3) . ?
C77 B1 1.643(3) . ?
C78 C79 1.392(3) . ?
C78 H78 0.95 . ?
C79 C80 1.387(4) . ?
C79 C83 1.491(4) . ?
C80 C81 1.381(4) . ?
C80 H80 0.95 . ?
C81 C82 1.394(3) . ?
C81 C84 1.499(4) . ?
C82 H82 0.95 . ?
N1 Mn1 2.149(2) . ?
N1 H1C 0.91 . ?
N1 H1D 0.91 . ?
N1 H1E 0.91 . ?
F1 C59 1.322(4) . ?
F2 C59 1.365(4) . ?
F3 C59 1.328(3) . ?
C59 F2B 1.239(11) . ?
C59 F1B 1.317(12) . ?
C59 F3B 1.412(11) . ?
F4 C60 1.306(3) . ?
F5 C60 1.318(4) . ?
F6 C60 1.380(4) . ?
C60 F4B 1.198(9) . ?
C60 F6B 1.324(14) . ?
C60 F5B 1.485(10) . ?
F19 C83 1.327(4) . ?
F20 C83 1.253(5) . ?
F21 C83 1.343(4) . ?
C83 F21B 1.260(9) . ?
C83 F19B 1.387(8) . ?
C83 F20B 1.449(9) . ?
F22 C84 1.307(4) . ?
F23 C84 1.324(4) . ?
F24 C84 1.410(4) . ?
C84 F24B 1.192(7) . ?
C84 F23B 1.231(8) . ?
C84 F22B 1.449(6) . ?
P1 Mn1 2.2951(9) . ?
P2 C17B 1.872(5) . ?
P2 Mn1 2.3349(9) . ?
P3 Mn1 2.3494(9) . ?
P4 C41B 1.871(10) . ?
P4 Mn1 2.3483(9) . ?
Cl1 C85 1.735(9) . ?
C85 Cl2 1.784(10) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
Cl3 C86 1.792(7) . ?
C86 Cl4 1.725(6) . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
Cl1B C85B 1.745(10) . ?
Cl1B Cl1B 2.45(3) 2_767 ?
C85B Cl2B 1.789(11) . ?
C85B H85C 0.99 . ?
C85B H85D 0.99 . ?
Cl3B C86B 1.798(7) . ?
C86B Cl4B 1.727(6) . ?
C86B H86C 0.99 . ?
C86B H86D 0.99 . ?
C17B C18B 1.39 . ?
C17B C22B 1.39 . ?
C18B C19B 1.39 . ?
C18B H18B 0.95 . ?
C19B C20B 1.39 . ?
C19B H19B 0.95 . ?
C20B C21B 1.39 . ?
C20B H20B 0.95 . ?
C21B C22B 1.39 . ?
C21B H21B 0.95 . ?
C22B H22B 0.95 . ?
C41B C42B 1.39 . ?
C41B C46B 1.39 . ?
C42B C43B 1.39 . ?
C42B H42B 0.95 . ?
C43B C44B 1.39 . ?
C43B H43B 0.95 . ?
C44B C45B 1.39 . ?
C44B H44B 0.95 . ?
C45B C46B 1.39 . ?
C45B H45B 0.95 . ?
C46B H46B 0.95 . ?

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
C2 C1 P1 108.92(16) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O1 C1O Mn1 177.7(2) . . ?
C1 C2 P2 111.13(16) . . ?
C1 C2 H2A 109.4 . . ?
P2 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
P2 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
C4 C3 P3 108.52(15) . . ?
C4 C3 H3A 110 . . ?
P3 C3 H3A 110 . . ?
C4 C3 H3B 110 . . ?
P3 C3 H3B 110 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 P4 109.81(16) . . ?
C3 C4 H4A 109.7 . . ?
P4 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
P4 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 118.7(2) . . ?
C10 C5 P1 121.88(18) . . ?
C6 C5 P1 119.45(18) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C5 C10 C9 120.8(2) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C16 118.2(2) . . ?
C12 C11 P1 119.26(19) . . ?
C16 C11 P1 122.5(2) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 120 . . ?
C18 C17 P2 121.4(8) . . ?
C22 C17 P2 117.6(8) . . ?
C17 C18 C19 120 . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 120 . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C21 120 . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C20 C21 C22 120 . . ?
C20 C21 H21 120 . . ?
C22 C21 H21 120 . . ?
C21 C22 C17 120 . . ?
C21 C22 H22 120 . . ?
C17 C22 H22 120 . . ?
C24 C23 C28 118.4(2) . . ?
C24 C23 P2 124.39(19) . . ?
C28 C23 P2 117.12(18) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 121.2(2) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C34 C29 C30 118.6(2) . . ?
C34 C29 P3 120.22(19) . . ?
C30 C29 P3 121.0(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 118.3(2) . . ?
C36 C35 P3 118.62(17) . . ?
C40 C35 P3 123.04(18) . . ?
C35 C36 C37 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C42 C41 C46 120 . . ?
C42 C41 P4 117.0(5) . . ?
C46 C41 P4 122.7(5) . . ?
C43 C42 C41 120 . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 120 . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C43 C44 C45 120 . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C46 C45 C44 120 . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C45 C46 C41 120 . . ?
C45 C46 H46 120 . . ?
C41 C46 H46 120 . . ?
C48 C47 C52 117.6(2) . . ?
C48 C47 P4 119.51(18) . . ?
C52 C47 P4 122.88(19) . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120 . . ?
C48 C49 H49 120 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.9(2) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 115.3(2) . . ?
C58 C53 B1 122.9(2) . . ?
C54 C53 B1 121.7(2) . . ?
C55 C54 C53 122.1(2) . . ?
C55 C54 H54 119 . . ?
C53 C54 H54 119 . . ?
C56 C55 C54 121.5(2) . . ?
C56 C55 C59 118.3(2) . . ?
C54 C55 C59 120.1(2) . . ?
C55 C56 C57 117.4(2) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C56 C57 C58 121.0(2) . . ?
C56 C57 C60 120.3(2) . . ?
C58 C57 C60 118.8(2) . . ?
C57 C58 C53 122.5(2) . . ?
C57 C58 H58 118.7 . . ?
C53 C58 H58 118.7 . . ?
C62 C61 C66 115.6(2) . . ?
C62 C61 B1 121.2(2) . . ?
C66 C61 B1 122.8(2) . . ?
C63 C62 C61 122.5(2) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64 C63 C62 121.1(2) . . ?
C64 C63 C67 121.1(2) . . ?
C62 C63 C67 117.8(2) . . ?
C63 C64 C65 117.6(2) . . ?
C63 C64 H64 121.2 . . ?
C65 C64 H64 121.2 . . ?
C66 C65 C64 121.3(2) . . ?
C66 C65 C68 121.7(2) . . ?
C64 C65 C68 117.0(2) . . ?
C65 C66 C61 121.8(2) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
F7 C67 F9 107.7(2) . . ?
F7 C67 F8 106.0(2) . . ?
F9 C67 F8 104.9(2) . . ?
F7 C67 C63 113.7(2) . . ?
F9 C67 C63 112.2(2) . . ?
F8 C67 C63 111.8(2) . . ?
F11 C68 F10 106.4(2) . . ?
F11 C68 F12 106.2(2) . . ?
F10 C68 F12 106.2(2) . . ?
F11 C68 C65 113.4(2) . . ?
F10 C68 C65 112.5(2) . . ?
F12 C68 C65 111.7(2) . . ?
C74 C69 C70 116.3(2) . . ?
C74 C69 B1 122.6(2) . . ?
C70 C69 B1 120.5(2) . . ?
C71 C70 C69 121.7(2) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C72 C71 C70 120.9(2) . . ?
C72 C71 C76 120.3(3) . . ?
C70 C71 C76 118.7(3) . . ?
C73 C72 C71 118.3(2) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C72 C73 C74 120.8(2) . . ?
C72 C73 C75 119.6(2) . . ?
C74 C73 C75 119.5(3) . . ?
C73 C74 C69 121.9(2) . . ?
C73 C74 H74 119.1 . . ?
C69 C74 H74 119.1 . . ?
F13 C75 F14 109.6(3) . . ?
F13 C75 F15 104.9(3) . . ?
F14 C75 F15 103.3(3) . . ?
F13 C75 C73 112.9(2) . . ?
F14 C75 C73 112.5(3) . . ?
F15 C75 C73 112.9(2) . . ?
F16 C76 F18 106.1(3) . . ?
F16 C76 F17 108.0(3) . . ?
F18 C76 F17 104.2(3) . . ?
F16 C76 C71 112.8(3) . . ?
F18 C76 C71 112.7(3) . . ?
F17 C76 C71 112.4(3) . . ?
C82 C77 C78 116.0(2) . . ?
C82 C77 B1 123.2(2) . . ?
C78 C77 B1 120.6(2) . . ?
C79 C78 C77 121.9(2) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C80 C79 C78 121.0(3) . . ?
C80 C79 C83 119.1(2) . . ?
C78 C79 C83 119.9(3) . . ?
C81 C80 C79 118.1(2) . . ?
C81 C80 H80 121 . . ?
C79 C80 H80 121 . . ?
C80 C81 C82 121.1(2) . . ?
C80 C81 C84 119.3(2) . . ?
C82 C81 C84 119.5(3) . . ?
C81 C82 C77 121.9(2) . . ?
C81 C82 H82 119.1 . . ?
C77 C82 H82 119.1 . . ?
Mn1 N1 H1C 109.5 . . ?
Mn1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
Mn1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C69 B1 C53 103.60(18) . . ?
C69 B1 C61 113.67(18) . . ?
C53 B1 C61 112.55(19) . . ?
C69 B1 C77 111.99(19) . . ?
C53 B1 C77 112.10(18) . . ?
C61 B1 C77 103.24(18) . . ?
F2B C59 F1B 117.9(13) . . ?
F1 C59 F3 107.5(3) . . ?
F1 C59 F2 105.3(3) . . ?
F3 C59 F2 103.9(3) . . ?
F2B C59 F3B 102.1(10) . . ?
F1B C59 F3B 98.1(10) . . ?
F2B C59 C55 119.8(8) . . ?
F1B C59 C55 110.8(11) . . ?
F1 C59 C55 114.6(3) . . ?
F3 C59 C55 113.5(2) . . ?
F2 C59 C55 111.2(2) . . ?
F3B C59 C55 104.0(7) . . ?
F4 C60 F5 109.3(4) . . ?
F4B C60 F6B 114.3(17) . . ?
F4 C60 F6 104.0(3) . . ?
F5 C60 F6 105.2(3) . . ?
F4B C60 F5B 101.4(8) . . ?
F6B C60 F5B 95.8(14) . . ?
F4B C60 C57 121.9(6) . . ?
F4 C60 C57 113.2(2) . . ?
F5 C60 C57 114.1(3) . . ?
F6B C60 C57 114.0(19) . . ?
F6 C60 C57 110.2(2) . . ?
F5B C60 C57 104.0(5) . . ?
F20 C83 F19 112.5(4) . . ?
F20 C83 F21 106.7(3) . . ?
F19 C83 F21 102.2(3) . . ?
F21B C83 F19B 106.5(7) . . ?
F21B C83 F20B 100.6(7) . . ?
F19B C83 F20B 94.3(7) . . ?
F20 C83 C79 113.2(3) . . ?
F21B C83 C79 124.1(5) . . ?
F19 C83 C79 111.1(3) . . ?
F21 C83 C79 110.5(3) . . ?
F19B C83 C79 115.4(4) . . ?
F20B C83 C79 110.9(4) . . ?
F24B C84 F23B 125.4(7) . . ?
F22 C84 F23 109.1(3) . . ?
F22 C84 F24 101.5(3) . . ?
F23 C84 F24 101.2(3) . . ?
F24B C84 F22B 105.7(5) . . ?
F23B C84 F22B 99.2(6) . . ?
F24B C84 C81 110.7(4) . . ?
F23B C84 C81 108.9(4) . . ?
F22 C84 C81 115.3(3) . . ?
F23 C84 C81 115.6(3) . . ?
F24 C84 C81 112.4(2) . . ?
F22B C84 C81 104.3(3) . . ?
C5 P1 C1 100.55(11) . . ?
C5 P1 C11 101.95(11) . . ?
C1 P1 C11 103.15(12) . . ?
C5 P1 Mn1 122.67(8) . . ?
C1 P1 Mn1 105.46(8) . . ?
C11 P1 Mn1 119.86(8) . . ?
C23 P2 C17 106.1(4) . . ?
C23 P2 C2 99.10(11) . . ?
C17 P2 C2 104.2(5) . . ?
C23 P2 C17B 104.1(3) . . ?
C2 P2 C17B 105.2(4) . . ?
C23 P2 Mn1 121.15(8) . . ?
C17 P2 Mn1 114.2(5) . . ?
C2 P2 Mn1 109.84(8) . . ?
C17B P2 Mn1 115.3(4) . . ?
C35 P3 C3 103.75(11) . . ?
C35 P3 C29 101.39(11) . . ?
C3 P3 C29 100.49(11) . . ?
C35 P3 Mn1 118.92(8) . . ?
C3 P3 Mn1 106.86(8) . . ?
C29 P3 Mn1 122.58(8) . . ?
C47 P4 C4 103.00(11) . . ?
C47 P4 C41 104.0(3) . . ?
C4 P4 C41 98.9(2) . . ?
C47 P4 C41B 101.5(4) . . ?
C4 P4 C41B 97.2(3) . . ?
C47 P4 Mn1 115.04(8) . . ?
C4 P4 Mn1 108.96(8) . . ?
C41 P4 Mn1 124.0(2) . . ?
C41B P4 Mn1 127.5(3) . . ?
C1O Mn1 N1 177.25(9) . . ?
C1O Mn1 P1 86.28(7) . . ?
N1 Mn1 P1 94.80(6) . . ?
C1O Mn1 P2 89.26(8) . . ?
N1 Mn1 P2 88.41(6) . . ?
P1 Mn1 P2 80.88(3) . . ?
C1O Mn1 P4 92.60(8) . . ?
N1 Mn1 P4 89.80(6) . . ?
P1 Mn1 P4 96.07(3) . . ?
P2 Mn1 P4 176.32(2) . . ?
C1O Mn1 P3 92.28(7) . . ?
N1 Mn1 P3 86.68(6) . . ?
P1 Mn1 P3 178.34(2) . . ?
P2 Mn1 P3 99.94(3) . . ?
P4 Mn1 P3 83.16(3) . . ?
Cl1 C85 Cl2 119.8(5) . . ?
Cl1 C85 H85A 107.4 . . ?
Cl2 C85 H85A 107.4 . . ?
Cl1 C85 H85B 107.4 . . ?
Cl2 C85 H85B 107.4 . . ?
H85A C85 H85B 106.9 . . ?
Cl4 C86 Cl3 108.2(4) . . ?
Cl4 C86 H86A 110.1 . . ?
Cl3 C86 H86A 110.1 . . ?
Cl4 C86 H86B 110.1 . . ?
Cl3 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
C85B Cl1B Cl1B 126(2) . 2_767 ?
Cl1B C85B Cl2B 117.7(8) . . ?
Cl1B C85B H85C 107.9 . . ?
Cl2B C85B H85C 107.9 . . ?
Cl1B C85B H85D 107.9 . . ?
Cl2B C85B H85D 107.9 . . ?
H85C C85B H85D 107.2 . . ?
Cl4B C86B Cl3B 109.2(4) . . ?
Cl4B C86B H86C 109.8 . . ?
Cl3B C86B H86C 109.8 . . ?
Cl4B C86B H86D 109.8 . . ?
Cl3B C86B H86D 109.8 . . ?
H86C C86B H86D 108.3 . . ?
C18B C17B C22B 120 . . ?
C18B C17B P2 122.5(6) . . ?
C22B C17B P2 117.5(6) . . ?
C19B C18B C17B 120 . . ?
C19B C18B H18B 120 . . ?
C17B C18B H18B 120 . . ?
C20B C19B C18B 120 . . ?
C20B C19B H19B 120 . . ?
C18B C19B H19B 120 . . ?
C19B C20B C21B 120 . . ?
C19B C20B H20B 120 . . ?
C21B C20B H20B 120 . . ?
C22B C21B C20B 120 . . ?
C22B C21B H21B 120 . . ?
C20B C21B H21B 120 . . ?
C21B C22B C17B 120 . . ?
C21B C22B H22B 120 . . ?
C17B C22B H22B 120 . . ?
C42B C41B C46B 120 . . ?
C42B C41B P4 118.3(7) . . ?
C46B C41B P4 121.4(7) . . ?
C41B C42B C43B 120 . . ?
C41B C42B H42B 120 . . ?
C43B C42B H42B 120 . . ?
C42B C43B C44B 120 . . ?
C42B C43B H43B 120 . . ?
C44B C43B H43B 120 . . ?
C45B C44B C43B 120 . . ?
C45B C44B H44B 120 . . ?
C43B C44B H44B 120 . . ?
C44B C45B C46B 120 . . ?
C44B C45B H45B 120 . . ?
C46B C45B H45B 120 . . ?
C45B C46B C41B 120 . . ?
C45B C46B H46B 120 . . ?
C41B C46B H46B 120 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1937249'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-02-27T15:21:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C24 B F20, C10 H24 N P2, 0.25(H2 O)'
_chemical_formula_sum            'C34 H24.50 B F20 N O0.25 P2'
_chemical_formula_weight         903.79

#----------------------------------------------------------------------------#
#                   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                   10.9026(7)
_cell_length_b                   12.5479(9)
_cell_length_c                   15.0949(9)
_cell_angle_alpha                69.272(4)
_cell_angle_beta                 70.857(4)
_cell_angle_gamma                78.274(4)
_cell_volume                     1815.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5764
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.87
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             905

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

_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.739
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.072017
_diffrn_orient_matrix_ub_12      0.03808
_diffrn_orient_matrix_ub_13      0.000209
_diffrn_orient_matrix_ub_21      -0.064507
_diffrn_orient_matrix_ub_22      0.0639
_diffrn_orient_matrix_ub_23      0.016844
_diffrn_orient_matrix_ub_31      -0.013096
_diffrn_orient_matrix_ub_32      -0.042413
_diffrn_orient_matrix_ub_33      0.071824
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_number            17944
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             9042
_reflns_number_gt                5302
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0439P)²+0.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9042
_refine_ls_number_parameters     538
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 0.3866(7) 0.7009(5) 0.2706(6) 0.0469(18) Uani 0.75 1 d D . P A 1
H1A H 0.4546 0.7123 0.2065 0.056 Uiso 0.75 1 calc R U P A 1
H1B H 0.3468 0.7773 0.2762 0.056 Uiso 0.75 1 calc R U P A 1
C2 C 0.4500(7) 0.6388(13) 0.3536(4) 0.078(2) Uani 0.75 1 d D . P A 1
H2A H 0.5162 0.6841 0.3495 0.117 Uiso 0.75 1 calc R U P A 1
H2B H 0.3834 0.6287 0.4173 0.117 Uiso 0.75 1 calc R U P A 1
H2C H 0.4912 0.5637 0.3475 0.117 Uiso 0.75 1 calc R U P A 1
P1 P 0.26088(7) 0.62177(7) 0.27280(5) 0.02517(19) Uani 1 1 d D . . . .
C1B C 0.404(2) 0.666(2) 0.279(2) 0.0469(18) Uani 0.25 1 d D . P A 2
H1B1 H 0.4816 0.6279 0.2408 0.056 Uiso 0.25 1 calc R U P A 2
H1B2 H 0.4049 0.7491 0.2454 0.056 Uiso 0.25 1 calc R U P A 2
C2B C 0.422(2) 0.642(5) 0.3803(17) 0.078(2) Uani 0.25 1 d D . P A 2
H2B1 H 0.5029 0.6695 0.3732 0.117 Uiso 0.25 1 calc R U P A 2
H2B2 H 0.3479 0.6807 0.4189 0.117 Uiso 0.25 1 calc R U P A 2
H2B3 H 0.4249 0.5589 0.4143 0.117 Uiso 0.25 1 calc R U P A 2
C3 C 0.3265(4) 0.4929(3) 0.2432(2) 0.0515(11) Uani 1 1 d . . . . .
H3A H 0.3775 0.4452 0.2896 0.062 Uiso 1 1 calc R U . . .
H3B H 0.2534 0.4501 0.2537 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4141(3) 0.5095(3) 0.1376(2) 0.0470(10) Uani 1 1 d . . . . .
H4A H 0.446 0.4346 0.1276 0.07 Uiso 1 1 calc R U . . .
H4B H 0.3641 0.5546 0.0909 0.07 Uiso 1 1 calc R U . . .
H4C H 0.4885 0.5498 0.1268 0.07 Uiso 1 1 calc R U . . .
C5 C 0.1810(3) 0.7173(2) 0.18148(19) 0.0259(7) Uani 1 1 d . . . . .
H5A H 0.2391 0.7753 0.1323 0.031 Uiso 1 1 calc R U . . .
H5B H 0.1583 0.6737 0.1467 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0572(3) 0.7752(2) 0.23741(17) 0.0217(6) Uani 1 1 d . . . . .
H6A H -0.0153 0.7833 0.2089 0.026 Uiso 1 1 calc R U . . .
H6B H 0.0726 0.8524 0.2326 0.026 Uiso 1 1 calc R U . . .
C7 C -0.1228(3) 0.6104(2) 0.3947(2) 0.0256(7) Uani 1 1 d . . . . .
H7A H -0.1433 0.5627 0.4649 0.031 Uiso 1 1 calc R U . . .
H7B H -0.1989 0.6671 0.3857 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1017(4) 0.5341(3) 0.3308(2) 0.0430(9) Uani 1 1 d . . . . .
H8A H -0.1804 0.4958 0.3494 0.064 Uiso 1 1 calc R U . . .
H8B H -0.0833 0.5809 0.2613 0.064 Uiso 1 1 calc R U . . .
H8C H -0.0277 0.4765 0.3406 0.064 Uiso 1 1 calc R U . . .
C9 C -0.0301(3) 0.7692(2) 0.44879(18) 0.0219(6) Uani 1 1 d . . . . .
H9A H -0.1072 0.823 0.4364 0.026 Uiso 1 1 calc R U . . .
H9B H -0.0562 0.7178 0.5175 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0771(3) 0.8377(3) 0.4389(2) 0.0369(8) Uani 1 1 d . . . . .
H10A H 0.0449 0.8814 0.4859 0.055 Uiso 1 1 calc R U . . .
H10B H 0.1532 0.7852 0.4529 0.055 Uiso 1 1 calc R U . . .
H10C H 0.1022 0.8905 0.3716 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1989(2) 0.6678(2) 0.84916(16) 0.0131(5) Uani 1 1 d . . . . .
C12 C 0.2503(2) 0.5768(2) 0.81301(17) 0.0155(6) Uani 1 1 d . . . . .
C13 C 0.2475(3) 0.4623(2) 0.87078(19) 0.0195(6) Uani 1 1 d . . . . .
C14 C 0.1909(3) 0.4354(2) 0.97087(19) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.1353(3) 0.5221(2) 1.01113(18) 0.0193(6) Uani 1 1 d . . . . .
C16 C 0.1379(2) 0.6343(2) 0.95047(18) 0.0164(6) Uani 1 1 d . . . . .
C17 C 0.2476(2) 0.8829(2) 0.83043(16) 0.0136(5) Uani 1 1 d . . . . .
C18 C 0.3218(2) 0.8445(2) 0.89721(17) 0.0158(6) Uani 1 1 d . . . . .
C19 C 0.3754(2) 0.9155(2) 0.92359(17) 0.0182(6) Uani 1 1 d . . . . .
C20 C 0.3577(3) 1.0320(2) 0.88309(18) 0.0192(6) Uani 1 1 d . . . . .
C21 C 0.2859(3) 1.0754(2) 0.81543(18) 0.0177(6) Uani 1 1 d . . . . .
C22 C 0.2354(2) 1.0019(2) 0.79073(17) 0.0152(6) Uani 1 1 d . . . . .
C23 C 0.0372(2) 0.8387(2) 0.78854(16) 0.0136(5) Uani 1 1 d . . . . .
C24 C -0.0547(3) 0.9054(2) 0.84040(17) 0.0151(6) Uani 1 1 d . . . . .
C25 C -0.1847(3) 0.9276(2) 0.83980(17) 0.0175(6) Uani 1 1 d . . . . .
C26 C -0.2292(2) 0.8792(2) 0.78925(17) 0.0178(6) Uani 1 1 d . . . . .
C27 C -0.1432(3) 0.8092(2) 0.73934(17) 0.0179(6) Uani 1 1 d . . . . .
C28 C -0.0149(3) 0.7909(2) 0.74019(17) 0.0162(6) Uani 1 1 d . . . . .
C29 C 0.2915(2) 0.8334(2) 0.67189(17) 0.0135(5) Uani 1 1 d . . . . .
C30 C 0.2603(3) 0.9011(2) 0.58570(17) 0.0160(6) Uani 1 1 d . . . . .
C31 C 0.3490(3) 0.9240(2) 0.49257(17) 0.0219(6) Uani 1 1 d . . . . .
C32 C 0.4763(3) 0.8793(2) 0.48285(18) 0.0246(7) Uani 1 1 d . . . . .
C33 C 0.5146(3) 0.8140(2) 0.56650(19) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.4230(3) 0.7943(2) 0.65676(17) 0.0167(6) Uani 1 1 d . . . . .
B1 B 0.1925(3) 0.8055(2) 0.78575(19) 0.0136(6) Uani 1 1 d . . . . .
F1 F 0.31129(14) 0.59321(12) 0.71531(10) 0.0202(3) Uani 1 1 d . . . . .
F2 F 0.30094(16) 0.37818(13) 0.82981(11) 0.0285(4) Uani 1 1 d . . . . .
F3 F 0.18872(16) 0.32504(13) 1.02764(11) 0.0334(4) Uani 1 1 d . . . . .
F4 F 0.07838(16) 0.49684(14) 1.10955(10) 0.0286(4) Uani 1 1 d . . . . .
F5 F 0.07898(14) 0.71501(12) 0.99515(10) 0.0212(4) Uani 1 1 d . . . . .
F6 F 0.34997(14) 0.73064(12) 0.93992(10) 0.0208(4) Uani 1 1 d . . . . .
F7 F 0.44650(15) 0.86987(14) 0.98902(10) 0.0261(4) Uani 1 1 d . . . . .
F8 F 0.41035(16) 1.10303(14) 0.90580(11) 0.0305(4) Uani 1 1 d . . . . .
F9 F 0.26828(16) 1.19003(12) 0.77276(11) 0.0251(4) Uani 1 1 d . . . . .
F10 F 0.16978(14) 1.05076(12) 0.72103(10) 0.0165(3) Uani 1 1 d . . . . .
F11 F -0.02254(14) 0.95412(12) 0.89562(10) 0.0187(3) Uani 1 1 d . . . . .
F12 F -0.26753(14) 0.99753(13) 0.88854(10) 0.0251(4) Uani 1 1 d . . . . .
F13 F -0.35569(14) 0.89766(14) 0.79062(10) 0.0278(4) Uani 1 1 d . . . . .
F14 F -0.18530(15) 0.75893(14) 0.69044(11) 0.0266(4) Uani 1 1 d . . . . .
F15 F 0.06443(14) 0.72183(12) 0.68857(10) 0.0195(3) Uani 1 1 d . . . . .
F16 F 0.13790(14) 0.95174(12) 0.58692(10) 0.0201(4) Uani 1 1 d . . . . .
F17 F 0.31062(17) 0.99002(14) 0.41256(10) 0.0340(4) Uani 1 1 d . . . . .
F18 F 0.56382(17) 0.89982(16) 0.39348(11) 0.0406(5) Uani 1 1 d . . . . .
F19 F 0.63999(16) 0.77037(15) 0.55800(12) 0.0349(4) Uani 1 1 d . . . . .
F20 F 0.46737(14) 0.73027(12) 0.73602(10) 0.0216(4) Uani 1 1 d . . . . .
P2 P 0.01622(7) 0.68481(6) 0.36650(5) 0.01802(17) Uani 1 1 d . . . . .
N1 N 0.1481(2) 0.60003(19) 0.37538(15) 0.0214(5) Uani 1 1 d . . . . .
O1 O 0.5428(8) 0.5957(7) 0.5049(6) 0.042(2) Uani 0.25 1 d . . P . .
H1P H 0.4845 0.5841 0.557 0.063 Uiso 0.25 1 d R U P . .
H1O H 0.5704 0.6533 0.4988 0.063 Uiso 0.25 1 d R U P . .



#----------------------------------------------------------------------------#
#                   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 C2 1.521(8) . ?
C1 P1 1.834(6) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
P1 N1 1.604(2) . ?
P1 C3 1.777(3) . ?
P1 C1B 1.801(15) . ?
P1 C5 1.814(3) . ?
P1 P2 2.6835(10) . ?
C1B C2B 1.516(17) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C2B H2B1 0.98 . ?
C2B H2B2 0.98 . ?
C2B H2B3 0.98 . ?
C3 C4 1.531(4) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.533(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 P2 1.831(2) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.523(4) . ?
C7 P2 1.795(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.526(4) . ?
C9 P2 1.795(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.376(4) . ?
C11 C16 1.396(3) . ?
C11 B1 1.653(4) . ?
C12 F1 1.363(3) . ?
C12 C13 1.392(3) . ?
C13 F2 1.346(3) . ?
C13 C14 1.374(4) . ?
C14 F3 1.346(3) . ?
C14 C15 1.370(4) . ?
C15 F4 1.355(3) . ?
C15 C16 1.382(3) . ?
C16 F5 1.352(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.395(3) . ?
C17 B1 1.652(4) . ?
C18 F6 1.361(3) . ?
C18 C19 1.381(4) . ?
C19 F7 1.351(3) . ?
C19 C20 1.370(4) . ?
C20 F8 1.340(3) . ?
C20 C21 1.382(3) . ?
C21 F9 1.354(3) . ?
C21 C22 1.369(4) . ?
C22 F10 1.362(3) . ?
C23 C24 1.389(4) . ?
C23 C28 1.392(3) . ?
C23 B1 1.649(4) . ?
C24 F11 1.353(3) . ?
C24 C25 1.390(4) . ?
C25 F12 1.351(3) . ?
C25 C26 1.370(4) . ?
C26 F13 1.346(3) . ?
C26 C27 1.374(4) . ?
C27 F14 1.350(3) . ?
C27 C28 1.375(4) . ?
C28 F15 1.355(3) . ?
C29 C30 1.386(3) . ?
C29 C34 1.389(3) . ?
C29 B1 1.659(3) . ?
C30 F16 1.354(3) . ?
C30 C31 1.389(3) . ?
C31 F17 1.343(3) . ?
C31 C32 1.367(4) . ?
C32 F18 1.344(3) . ?
C32 C33 1.384(4) . ?
C33 F19 1.347(3) . ?
C33 C34 1.373(3) . ?
C34 F20 1.361(3) . ?
P2 N1 1.619(2) . ?
O1 H1P 0.8201 . ?
O1 H1O 0.8022 . ?

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
C2 C1 P1 112.3(6) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 P1 C3 111.94(14) . . ?
N1 P1 C1B 112.4(10) . . ?
C3 P1 C1B 100.7(10) . . ?
N1 P1 C5 104.71(12) . . ?
C3 P1 C5 109.61(15) . . ?
C1B P1 C5 117.6(7) . . ?
N1 P1 C1 111.4(3) . . ?
C3 P1 C1 112.8(3) . . ?
C5 P1 C1 105.85(19) . . ?
N1 P1 P2 33.82(8) . . ?
C3 P1 P2 129.59(14) . . ?
C1B P1 P2 124.0(10) . . ?
C5 P1 P2 71.46(9) . . ?
C1 P1 P2 115.0(3) . . ?
C2B C1B P1 117.8(18) . . ?
C2B C1B H1B1 107.8 . . ?
P1 C1B H1B1 107.8 . . ?
C2B C1B H1B2 107.8 . . ?
P1 C1B H1B2 107.8 . . ?
H1B1 C1B H1B2 107.2 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4 C3 P1 114.8(2) . . ?
C4 C3 H3A 108.6 . . ?
P1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
P1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 106.67(17) . . ?
C6 C5 H5A 110.4 . . ?
P1 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
P1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 P2 107.52(17) . . ?
C5 C6 H6A 110.2 . . ?
P2 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
P2 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 P2 113.1(2) . . ?
C8 C7 H7A 109 . . ?
P2 C7 H7A 109 . . ?
C8 C7 H7B 109 . . ?
P2 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 114.2(2) . . ?
C10 C9 H9A 108.7 . . ?
P2 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
P2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 113.3(2) . . ?
C12 C11 B1 127.6(2) . . ?
C16 C11 B1 119.0(2) . . ?
F1 C12 C11 121.4(2) . . ?
F1 C12 C13 114.3(2) . . ?
C11 C12 C13 124.3(2) . . ?
F2 C13 C14 119.9(2) . . ?
F2 C13 C12 120.7(2) . . ?
C14 C13 C12 119.4(3) . . ?
F3 C14 C15 120.9(2) . . ?
F3 C14 C13 120.0(3) . . ?
C15 C14 C13 119.1(2) . . ?
F4 C15 C14 119.8(2) . . ?
F4 C15 C16 120.8(2) . . ?
C14 C15 C16 119.4(2) . . ?
F5 C16 C15 116.0(2) . . ?
F5 C16 C11 119.5(2) . . ?
C15 C16 C11 124.4(3) . . ?
C18 C17 C22 112.4(2) . . ?
C18 C17 B1 127.8(2) . . ?
C22 C17 B1 119.3(2) . . ?
F6 C18 C19 114.7(2) . . ?
F6 C18 C17 121.0(2) . . ?
C19 C18 C17 124.3(2) . . ?
F7 C19 C20 119.8(2) . . ?
F7 C19 C18 119.9(2) . . ?
C20 C19 C18 120.3(2) . . ?
F8 C20 C19 121.7(2) . . ?
F8 C20 C21 120.1(2) . . ?
C19 C20 C21 118.1(2) . . ?
F9 C21 C22 120.6(2) . . ?
F9 C21 C20 119.7(2) . . ?
C22 C21 C20 119.7(2) . . ?
F10 C22 C21 116.3(2) . . ?
F10 C22 C17 118.6(2) . . ?
C21 C22 C17 125.1(2) . . ?
C24 C23 C28 113.4(2) . . ?
C24 C23 B1 127.3(2) . . ?
C28 C23 B1 119.2(2) . . ?
F11 C24 C23 121.4(2) . . ?
F11 C24 C25 115.1(2) . . ?
C23 C24 C25 123.4(2) . . ?
F12 C25 C26 119.7(2) . . ?
F12 C25 C24 120.2(2) . . ?
C26 C25 C24 120.1(2) . . ?
F13 C26 C25 120.4(2) . . ?
F13 C26 C27 120.6(2) . . ?
C25 C26 C27 118.9(2) . . ?
F14 C27 C26 120.0(2) . . ?
F14 C27 C28 120.7(2) . . ?
C26 C27 C28 119.3(2) . . ?
F15 C28 C27 116.1(2) . . ?
F15 C28 C23 119.2(2) . . ?
C27 C28 C23 124.8(2) . . ?
C30 C29 C34 113.1(2) . . ?
C30 C29 B1 127.0(2) . . ?
C34 C29 B1 119.8(2) . . ?
F16 C30 C29 121.3(2) . . ?
F16 C30 C31 114.5(2) . . ?
C29 C30 C31 124.1(2) . . ?
F17 C31 C32 120.1(2) . . ?
F17 C31 C30 120.4(3) . . ?
C32 C31 C30 119.5(2) . . ?
F18 C32 C31 120.6(2) . . ?
F18 C32 C33 120.2(3) . . ?
C31 C32 C33 119.1(2) . . ?
F19 C33 C34 121.4(2) . . ?
F19 C33 C32 119.7(2) . . ?
C34 C33 C32 118.9(3) . . ?
F20 C34 C33 115.9(2) . . ?
F20 C34 C29 119.0(2) . . ?
C33 C34 C29 125.1(2) . . ?
C23 B1 C17 114.3(2) . . ?
C23 B1 C11 103.01(19) . . ?
C17 B1 C11 113.03(19) . . ?
C23 B1 C29 112.83(19) . . ?
C17 B1 C29 100.97(19) . . ?
C11 B1 C29 113.2(2) . . ?
N1 P2 C7 113.20(13) . . ?
N1 P2 C9 112.68(13) . . ?
C7 P2 C9 105.56(13) . . ?
N1 P2 C6 103.70(12) . . ?
C7 P2 C6 110.59(13) . . ?
C9 P2 C6 111.27(13) . . ?
N1 P2 P1 33.45(7) . . ?
C7 P2 P1 124.75(10) . . ?
C9 P2 P1 126.16(10) . . ?
C6 P2 P1 70.26(9) . . ?
P1 N1 P2 112.74(12) . . ?
H1P O1 H1O 104.9 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1937251'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-04-02T16:29:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C54 H48 Mn O2 P4, C32 H12 B F24'
_chemical_formula_sum            'C86 H60 B F24 Mn O2 P4'
_chemical_formula_weight         1770.97

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_Int_Tables_number      57
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
'x, y, -z-1/2'

_cell_length_a                   12.1290(11)
_cell_length_b                   18.6974(17)
_cell_length_c                   36.581(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8295.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.76
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592

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

_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.993

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.025036
_diffrn_orient_matrix_ub_12      -0.016537
_diffrn_orient_matrix_ub_13      -0.024636
_diffrn_orient_matrix_ub_21      0.030349
_diffrn_orient_matrix_ub_22      0.044624
_diffrn_orient_matrix_ub_23      -0.011216
_diffrn_orient_matrix_ub_31      0.072454
_diffrn_orient_matrix_ub_32      -0.024406
_diffrn_orient_matrix_ub_33      -0.003815
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_number            14403
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             7645
_reflns_number_gt                5136
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_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)+(0.0779P)²+22.0432P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7645
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C36 C 0.0220(5) 0.2268(3) 0.75 0.0209(13) Uani 1 2 d S T P . .
Mn1 Mn 0.36709(7) 0.25 1 0.0172(2) Uani 1 2 d S T P . .
C42 C -0.0014(4) 0.3968(2) 0.71806(12) 0.0326(11) Uani 1 1 d . . . . .
H42 H 0.0202 0.3766 0.6953 0.039 Uiso 1 1 calc R U . . .
P1 P 0.24122(9) 0.33839(5) 0.98293(3) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.49786(9) 0.16126(5) 1.01201(3) 0.0196(3) Uani 1 1 d . . . . .
F8 F -0.0940(3) 0.1397(2) 0.65306(8) 0.0729(12) Uani 1 1 d . . . . .
F9 F -0.1516(5) 0.0477(3) 0.68099(10) 0.115(2) Uani 1 1 d . . . . .
F7 F -0.2523(4) 0.1369(4) 0.67701(12) 0.140(3) Uani 1 1 d . . . . .
F10 F -0.2212(4) 0.4715(2) 0.67764(13) 0.1052(17) Uani 1 1 d . . . . .
F12 F -0.0627(5) 0.4631(2) 0.65418(9) 0.128(2) Uani 1 1 d . . . . .
F11 F -0.1057(3) 0.55984(15) 0.68181(8) 0.0554(9) Uani 1 1 d . . . . .
F4 F 0.2951(3) 0.11590(14) 0.63956(8) 0.0459(8) Uani 1 1 d . . . . .
F5 F 0.4612(3) 0.15087(16) 0.64792(9) 0.0526(8) Uani 1 1 d . . . . .
F6 F 0.3705(3) 0.10161(17) 0.69205(8) 0.0607(10) Uani 1 1 d . . . . .
F3 F 0.4423(3) 0.40729(17) 0.63234(10) 0.0682(11) Uani 1 1 d . . . . .
F2 F 0.2800(3) 0.44658(17) 0.63402(9) 0.0610(9) Uani 1 1 d . . . . .
F1 F 0.3823(3) 0.46584(16) 0.67945(9) 0.0609(9) Uani 1 1 d . . . . .
O1 O 0.3536(3) 0.20276(16) 0.92223(8) 0.0300(7) Uani 1 1 d . . . . .
C37 C -0.0222(4) 0.1996(2) 0.71778(12) 0.0307(11) Uani 1 1 d . . . . .
H37 H 0.0049 0.217 0.6951 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2370(4) 0.2235(2) 0.70199(12) 0.0269(10) Uani 1 1 d . . . . .
H33 H 0.2078 0.1803 0.7116 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3630(4) 0.2818(2) 0.66011(12) 0.0302(11) Uani 1 1 d . . . . .
H31 H 0.4188 0.2798 0.6419 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2406(4) 0.3500(2) 0.69920(12) 0.0291(10) Uani 1 1 d . . . . .
H29 H 0.2151 0.3955 0.7071 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0363(5) 0.3654(3) 0.75 0.0258(14) Uani 1 2 d S T P . .
C27 C 0.3608(3) 0.2205(2) 0.95221(12) 0.0210(9) Uani 1 1 d . . . . .
C38 C -0.1052(4) 0.1477(3) 0.71761(12) 0.0329(11) Uani 1 1 d . . . . .
C40 C -0.1517(6) 0.1208(4) 0.68234(16) 0.071(2) Uani 1 1 d . . . . .
C39 C -0.1484(6) 0.1216(3) 0.75 0.0307(15) Uani 1 2 d S T P . .
H39 H -0.2057 0.087 0.75 0.037 Uiso 1 2 calc R U P . .
C43 C -0.0695(5) 0.4569(3) 0.71779(14) 0.0398(13) Uani 1 1 d . . . . .
C45 C -0.1102(6) 0.4876(3) 0.68263(18) 0.067(2) Uani 1 1 d . . . . .
C44 C -0.1008(6) 0.4887(4) 0.75 0.0373(17) Uani 1 2 d S T P . .
H44 H -0.143 0.5315 0.75 0.045 Uiso 1 2 calc R U P . .
C28 C 0.1950(4) 0.2884(2) 0.71504(11) 0.0232(10) Uani 1 1 d . . . . .
C32 C 0.3198(4) 0.2191(2) 0.67549(12) 0.0299(10) Uani 1 1 d . . . . .
C35 C 0.3617(4) 0.1477(3) 0.66372(13) 0.0392(13) Uani 1 1 d . . . . .
C30 C 0.3220(4) 0.3468(3) 0.67230(12) 0.0334(11) Uani 1 1 d . . . . .
C34 C 0.3614(5) 0.4146(3) 0.65577(16) 0.0504(15) Uani 1 1 d . . . . .
C13 C 0.3225(4) 0.4043(2) 0.95739(12) 0.0254(10) Uani 1 1 d . . . . .
H13A H 0.3477 0.3839 0.9339 0.03 Uiso 1 1 calc R U . . .
H13B H 0.2779 0.4475 0.9523 0.03 Uiso 1 1 calc R U . . .
C14 C 0.4212(4) 0.4230(2) 0.98164(13) 0.0276(10) Uani 1 1 d . . . . .
H14A H 0.396 0.442 1.0055 0.033 Uiso 1 1 calc R U . . .
H14B H 0.4683 0.4593 0.9697 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5823(4) 0.1599(2) 1.05382(11) 0.0244(9) Uani 1 1 d . . . . .
C26 C 0.5890(4) 0.2179(2) 1.07731(11) 0.0243(9) Uani 1 1 d . . . . .
H26 H 0.5536 0.2615 1.0708 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6465(4) 0.2137(2) 1.11028(12) 0.0284(10) Uani 1 1 d . . . . .
H25 H 0.6503 0.254 1.126 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6982(4) 0.1501(2) 1.11994(12) 0.0305(11) Uani 1 1 d . . . . .
H24 H 0.7359 0.1464 1.1426 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6943(4) 0.0918(3) 1.09614(13) 0.0341(11) Uani 1 1 d . . . . .
H23 H 0.7303 0.0484 1.1025 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6382(4) 0.0971(2) 1.06349(12) 0.0297(10) Uani 1 1 d . . . . .
H22 H 0.6374 0.0574 1.0473 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5977(3) 0.1350(2) 0.97683(11) 0.0224(9) Uani 1 1 d . . . . .
C16 C 0.5622(4) 0.1011(2) 0.94475(12) 0.0251(10) Uani 1 1 d . . . . .
H16 H 0.4861 0.0905 0.9417 0.03 Uiso 1 1 calc R U . . .
C17 C 0.6357(4) 0.0829(2) 0.91746(12) 0.0296(11) Uani 1 1 d . . . . .
H17 H 0.6101 0.0605 0.8958 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7475(4) 0.0976(2) 0.92194(13) 0.0329(11) Uani 1 1 d . . . . .
H18 H 0.7987 0.0849 0.9034 0.04 Uiso 1 1 calc R U . . .
C19 C 0.7835(4) 0.1307(2) 0.95342(13) 0.0327(11) Uani 1 1 d . . . . .
H19 H 0.8598 0.1404 0.9566 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7093(4) 0.1499(2) 0.98054(12) 0.0268(10) Uani 1 1 d . . . . .
H20 H 0.7352 0.1735 1.0019 0.032 Uiso 1 1 calc R U . . .
C1 C 0.1296(3) 0.3196(2) 0.95057(11) 0.0206(9) Uani 1 1 d . . . . .
C2 C 0.0218(3) 0.3110(2) 0.96219(12) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.0038 0.3173 0.9873 0.03 Uiso 1 1 calc R U . . .
C3 C -0.0599(4) 0.2933(2) 0.93722(13) 0.0297(11) Uani 1 1 d . . . . .
H3 H -0.1336 0.2871 0.9455 0.036 Uiso 1 1 calc R U . . .
C4 C -0.0359(4) 0.2844(2) 0.90074(13) 0.0335(11) Uani 1 1 d . . . . .
H4 H -0.0925 0.2723 0.8839 0.04 Uiso 1 1 calc R U . . .
C5 C 0.0713(4) 0.2933(2) 0.88890(12) 0.0298(11) Uani 1 1 d . . . . .
H5 H 0.0889 0.2869 0.8638 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1527(4) 0.3115(2) 0.91335(12) 0.0272(10) Uani 1 1 d . . . . .
H6 H 0.2258 0.3186 0.9048 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1720(3) 0.3949(2) 1.01712(11) 0.0235(9) Uani 1 1 d . . . . .
C8 C 0.1346(3) 0.3660(2) 1.04986(12) 0.0274(10) Uani 1 1 d . . . . .
H8 H 0.146 0.3167 1.0549 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0803(4) 0.4090(2) 1.07550(13) 0.0336(11) Uani 1 1 d . . . . .
H9 H 0.0561 0.3888 1.0979 0.04 Uiso 1 1 calc R U . . .
C10 C 0.0616(4) 0.4808(3) 1.06842(14) 0.0362(12) Uani 1 1 d . . . . .
H10 H 0.0239 0.5099 1.0857 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0989(5) 0.5092(3) 1.03570(15) 0.0517(15) Uani 1 1 d . . . . .
H11 H 0.0878 0.5586 1.0307 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1519(5) 0.4669(2) 1.01025(14) 0.0418(13) Uani 1 1 d . . . . .
H12 H 0.175 0.4873 0.9877 0.05 Uiso 1 1 calc R U . . .
B1 B 0.1117(6) 0.2926(4) 0.75 0.0228(15) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   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
C36 C37 1.391(5) 8_557 ?
C36 C37 1.391(5) . ?
C36 B1 1.642(9) . ?
Mn1 C27 1.834(4) 2_557 ?
Mn1 C27 1.834(4) . ?
Mn1 P1 2.3350(12) . ?
Mn1 P1 2.3350(12) 2_557 ?
Mn1 P2 2.3370(12) 2_557 ?
Mn1 P2 2.3371(12) . ?
C42 C41 1.385(6) . ?
C42 C43 1.394(7) . ?
C42 H42 0.95 . ?
P1 C1 1.832(4) . ?
P1 C13 1.834(4) . ?
P1 C7 1.840(4) . ?
P2 C15 1.834(4) . ?
P2 C21 1.841(4) . ?
P2 C14 1.844(4) 2_557 ?
F8 C40 1.327(7) . ?
F9 C40 1.367(9) . ?
F7 C40 1.272(9) . ?
F10 C45 1.392(9) . ?
F12 C45 1.274(7) . ?
F11 C45 1.353(7) . ?
F4 C35 1.337(6) . ?
F5 C35 1.339(6) . ?
F6 C35 1.352(5) . ?
F3 C34 1.310(6) . ?
F2 C34 1.402(7) . ?
F1 C34 1.316(6) . ?
O1 C27 1.149(5) . ?
C37 C38 1.399(6) . ?
C37 H37 0.95 . ?
C33 C32 1.398(6) . ?
C33 C28 1.401(6) . ?
C33 H33 0.95 . ?
C31 C30 1.387(7) . ?
C31 C32 1.403(6) . ?
C31 H31 0.95 . ?
C29 C30 1.395(6) . ?
C29 C28 1.402(6) . ?
C29 H29 0.95 . ?
C41 C42 1.385(6) 8_557 ?
C41 B1 1.639(9) . ?
C38 C39 1.384(6) . ?
C38 C40 1.495(7) . ?
C39 C38 1.384(6) 8_557 ?
C39 H39 0.95 . ?
C43 C44 1.374(6) . ?
C43 C45 1.493(7) . ?
C44 C43 1.374(6) 8_557 ?
C44 H44 0.95 . ?
C28 B1 1.632(6) . ?
C32 C35 1.492(7) . ?
C30 C34 1.483(7) . ?
C13 C14 1.530(6) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 P2 1.844(4) 2_557 ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C21 C26 1.386(6) . ?
C21 C22 1.402(6) . ?
C26 C25 1.396(6) . ?
C26 H26 0.95 . ?
C25 C24 1.389(6) . ?
C25 H25 0.95 . ?
C24 C23 1.396(7) . ?
C24 H24 0.95 . ?
C23 C22 1.378(6) . ?
C23 H23 0.95 . ?
C22 H22 0.95 . ?
C15 C20 1.388(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.381(6) . ?
C16 H16 0.95 . ?
C17 C18 1.394(7) . ?
C17 H17 0.95 . ?
C18 C19 1.378(7) . ?
C18 H18 0.95 . ?
C19 C20 1.386(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C1 C2 1.384(6) . ?
C1 C6 1.398(6) . ?
C2 C3 1.389(6) . ?
C2 H2 0.95 . ?
C3 C4 1.376(7) . ?
C3 H3 0.95 . ?
C4 C5 1.381(7) . ?
C4 H4 0.95 . ?
C5 C6 1.375(6) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.390(6) . ?
C7 C12 1.391(6) . ?
C8 C9 1.400(6) . ?
C8 H8 0.95 . ?
C9 C10 1.386(7) . ?
C9 H9 0.95 . ?
C10 C11 1.386(7) . ?
C10 H10 0.95 . ?
C11 C12 1.381(7) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
B1 C28 1.632(6) 8_557 ?

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
C37 C36 C37 115.8(6) 8_557 . ?
C37 C36 B1 121.9(3) 8_557 . ?
C37 C36 B1 121.9(3) . . ?
C27 Mn1 C27 175.3(3) 2_557 . ?
C27 Mn1 P1 90.87(13) 2_557 . ?
C27 Mn1 P1 86.02(13) . . ?
C27 Mn1 P1 86.02(13) 2_557 2_557 ?
C27 Mn1 P1 90.87(13) . 2_557 ?
P1 Mn1 P1 98.34(6) . 2_557 ?
C27 Mn1 P2 89.65(13) 2_557 2_557 ?
C27 Mn1 P2 93.57(13) . 2_557 ?
P1 Mn1 P2 83.74(4) . 2_557 ?
P1 Mn1 P2 175.22(4) 2_557 2_557 ?
C27 Mn1 P2 93.57(13) 2_557 . ?
C27 Mn1 P2 89.66(13) . . ?
P1 Mn1 P2 175.22(4) . . ?
P1 Mn1 P2 83.74(4) 2_557 . ?
P2 Mn1 P2 94.51(6) 2_557 . ?
C41 C42 C43 122.9(5) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C1 P1 C13 101.36(19) . . ?
C1 P1 C7 102.26(19) . . ?
C13 P1 C7 101.9(2) . . ?
C1 P1 Mn1 121.33(13) . . ?
C13 P1 Mn1 105.11(14) . . ?
C7 P1 Mn1 121.53(14) . . ?
C15 P2 C21 102.22(19) . . ?
C15 P2 C14 101.13(19) . 2_557 ?
C21 P2 C14 99.5(2) . 2_557 ?
C15 P2 Mn1 120.41(13) . . ?
C21 P2 Mn1 122.92(14) . . ?
C14 P2 Mn1 106.73(14) 2_557 . ?
C36 C37 C38 122.3(4) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C32 C33 C28 123.3(4) . . ?
C32 C33 H33 118.3 . . ?
C28 C33 H33 118.3 . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 H31 121 . . ?
C32 C31 H31 121 . . ?
C30 C29 C28 122.4(4) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C42 C41 C42 115.0(6) . 8_557 ?
C42 C41 B1 122.4(3) . . ?
C42 C41 B1 122.4(3) 8_557 . ?
O1 C27 Mn1 177.9(4) . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 C40 118.6(5) . . ?
C37 C38 C40 120.6(4) . . ?
F7 C40 F8 108.6(6) . . ?
F7 C40 F9 103.4(6) . . ?
F8 C40 F9 103.7(6) . . ?
F7 C40 C38 114.5(7) . . ?
F8 C40 C38 114.1(5) . . ?
F9 C40 C38 111.6(5) . . ?
C38 C39 C38 117.8(6) . 8_557 ?
C38 C39 H39 121.1 . . ?
C38 C39 H39 121.1 8_557 . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 C45 118.7(5) . . ?
C42 C43 C45 120.8(5) . . ?
F12 C45 F11 108.8(6) . . ?
F12 C45 F10 104.7(6) . . ?
F11 C45 F10 104.5(5) . . ?
F12 C45 C43 114.6(5) . . ?
F11 C45 C43 113.0(5) . . ?
F10 C45 C43 110.5(6) . . ?
C43 C44 C43 118.1(6) 8_557 . ?
C43 C44 H44 121 8_557 . ?
C43 C44 H44 121 . . ?
C33 C28 C29 115.3(4) . . ?
C33 C28 B1 122.3(4) . . ?
C29 C28 B1 122.0(4) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 C35 119.9(4) . . ?
C31 C32 C35 120.3(4) . . ?
F4 C35 F5 106.2(4) . . ?
F4 C35 F6 105.8(4) . . ?
F5 C35 F6 106.8(4) . . ?
F4 C35 C32 112.5(4) . . ?
F5 C35 C32 113.0(4) . . ?
F6 C35 C32 112.1(4) . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 C34 120.1(4) . . ?
C29 C30 C34 118.6(4) . . ?
F3 C34 F1 111.2(5) . . ?
F3 C34 F2 101.6(4) . . ?
F1 C34 F2 101.5(4) . . ?
F3 C34 C30 114.8(4) . . ?
F1 C34 C30 114.6(5) . . ?
F2 C34 C30 111.7(5) . . ?
C14 C13 P1 106.2(3) . . ?
C14 C13 H13A 110.5 . . ?
P1 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
P1 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 P2 105.8(3) . 2_557 ?
C13 C14 H14A 110.6 . . ?
P2 C14 H14A 110.6 2_557 . ?
C13 C14 H14B 110.6 . . ?
P2 C14 H14B 110.6 2_557 . ?
H14A C14 H14B 108.7 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 P2 122.5(3) . . ?
C22 C21 P2 119.3(3) . . ?
C21 C26 C25 121.4(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C20 C15 C16 118.2(4) . . ?
C20 C15 P2 121.5(3) . . ?
C16 C15 P2 120.3(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 P1 121.4(3) . . ?
C6 C1 P1 120.1(3) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 120.7(3) . . ?
C12 C7 P1 120.9(4) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C28 B1 C28 103.2(5) . 8_557 ?
C28 B1 C41 112.6(3) . . ?
C28 B1 C41 112.6(3) 8_557 . ?
C28 B1 C36 112.0(3) . . ?
C28 B1 C36 112.0(3) 8_557 . ?
C41 B1 C36 104.6(5) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#




# END of CIF
