# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1410480'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-07-02
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C18 H24 P2'
_chemical_formula_moiety         'C18 H24 P2'
_chemical_formula_weight         302.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.4543(19)
_cell_length_b                   8.4923(15)
_cell_length_c                   14.361(5)
_cell_angle_alpha                79.88(3)
_cell_angle_beta                 82.10(3)
_cell_angle_gamma                66.47(2)
_cell_volume                     818.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2429
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324.00
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            5176
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2878
_reflns_number_gt                2102
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1416
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2878
_refine_ls_number_parameters     189
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0602P)²+0.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
P1 P 0.61965(14) -0.24946(10) 0.29950(7) 0.0269(3) Uani 1 1 d D . . . .
P9 P 0.51032(13) 0.14308(10) 0.31553(6) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.6676(5) -0.1727(4) 0.1735(2) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.7366(5) -0.2946(4) 0.1109(2) 0.0220(8) Uani 1 1 d . . . . .
H2 H 0.7444 -0.4088 0.1345 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7959(5) -0.2607(4) 0.0150(3) 0.0240(8) Uani 1 1 d . . . . .
H3 H 0.8438 -0.3504 -0.0242 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7839(5) -0.0971(4) -0.0215(2) 0.0191(8) Uani 1 1 d . . . . .
C5 C 0.7190(5) 0.0288(4) 0.0403(2) 0.0188(8) Uani 1 1 d . . . . .
C6 C 0.7273(5) 0.1869(4) -0.0075(2) 0.0203(8) Uani 1 1 d . . . . .
C7 C 0.6771(5) 0.3221(4) 0.0440(3) 0.0240(8) Uani 1 1 d . . . . .
H7 H 0.6854 0.4288 0.0150 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6134(5) 0.3001(4) 0.1401(2) 0.0216(8) Uani 1 1 d . . . . .
H8 H 0.5771 0.3956 0.1744 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5997(5) 0.1475(4) 0.1888(2) 0.0191(8) Uani 1 1 d . . . . .
C10 C 0.6591(5) 0.0013(4) 0.1378(2) 0.0193(8) Uani 1 1 d . . . . .
C11 C 0.8362(5) -0.0201(4) -0.1191(2) 0.0215(8) Uani 1 1 d . . . . .
H11A H 0.7534 -0.0244 -0.1661 0.026 Uiso 1 1 calc R U . . .
H11B H 0.9757 -0.0837 -0.1391 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7976(5) 0.1696(4) -0.1097(2) 0.0241(8) Uani 1 1 d . . . . .
H12A H 0.9193 0.1923 -0.1258 0.029 Uiso 1 1 calc R U . . .
H12B H 0.6964 0.2515 -0.1520 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7159(5) 0.1722(4) 0.3614(3) 0.0266(9) Uani 1 1 d . . . . .
H13 H 0.7464 0.2647 0.3171 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6693(6) 0.2263(5) 0.4609(3) 0.0389(10) Uani 1 1 d . . . . .
H14A H 0.5526 0.3342 0.4611 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6447 0.1350 0.5061 0.047 Uiso 1 1 calc R U . . .
H14C H 0.7809 0.2444 0.4792 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8986(5) 0.0033(4) 0.3608(3) 0.0314(9) Uani 1 1 d . . . . .
H15A H 0.9282 -0.0311 0.2971 0.038 Uiso 1 1 calc R U . . .
H15B H 1.0103 0.0212 0.3791 0.038 Uiso 1 1 calc R U . . .
H15C H 0.8741 -0.0881 0.4060 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3057(5) 0.3605(4) 0.3184(3) 0.0260(9) Uani 1 1 d . . . . .
H16 H 0.3626 0.4512 0.3092 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1889(6) 0.3657(5) 0.4147(3) 0.0365(10) Uani 1 1 d . . . . .
H17A H 0.2767 0.3400 0.4651 0.044 Uiso 1 1 calc R U . . .
H17B H 0.0853 0.4813 0.4172 0.044 Uiso 1 1 calc R U . . .
H17C H 0.1296 0.2793 0.4236 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1669(5) 0.4008(4) 0.2410(3) 0.0295(9) Uani 1 1 d . . . . .
H18A H 0.2403 0.3978 0.1788 0.035 Uiso 1 1 calc R U . . .
H18B H 0.1078 0.3142 0.2504 0.035 Uiso 1 1 calc R U . . .
H18C H 0.0634 0.5162 0.2440 0.035 Uiso 1 1 calc R U . . .
H1A H 0.4252(9) -0.195(4) 0.303(2) 0.029(9) Uiso 1 1 d D . . . .
H1B H 0.636(5) -0.4043(18) 0.283(2) 0.032(10) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
P1 C1 1.849(4) . ?
P1 H1A 1.330(5) . ?
P1 H1B 1.331(5) . ?
P9 C9 1.850(4) . ?
P9 C13 1.866(4) . ?
P9 C16 1.870(3) . ?
C1 C2 1.385(5) . ?
C1 C10 1.456(4) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C11 1.508(5) . ?
C5 C10 1.417(5) . ?
C5 C6 1.418(4) . ?
C6 C7 1.373(5) . ?
C6 C12 1.501(5) . ?
C7 C8 1.402(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.438(4) . ?
C11 C12 1.546(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(5) . ?
C13 C15 1.535(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.524(5) . ?
C16 C17 1.528(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 H1A 99.4(13) . . ?
C1 P1 H1B 94.5(14) . . ?
H1A P1 H1B 89.9(19) . . ?
C9 P9 C13 97.95(16) . . ?
C9 P9 C16 102.65(15) . . ?
C13 P9 C16 103.06(16) . . ?
C2 C1 C10 117.8(3) . . ?
C2 C1 P1 117.3(2) . . ?
C10 C1 P1 124.5(3) . . ?
C1 C2 C3 124.3(3) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C11 132.3(3) . . ?
C5 C4 C11 109.7(3) . . ?
C4 C5 C10 125.1(3) . . ?
C4 C5 C6 110.5(3) . . ?
C10 C5 C6 124.4(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C12 131.9(3) . . ?
C5 C6 C12 110.1(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 124.5(3) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 P9 118.4(2) . . ?
C10 C9 P9 123.6(2) . . ?
C5 C10 C9 116.2(3) . . ?
C5 C10 C1 115.5(3) . . ?
C9 C10 C1 128.3(3) . . ?
C4 C11 C12 105.2(3) . . ?
C4 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C6 C12 C11 104.5(3) . . ?
C6 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C6 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C15 109.6(3) . . ?
C14 C13 P9 113.9(3) . . ?
C15 C13 P9 109.2(2) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
P9 C13 H13 108.0 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.7(3) . . ?
C18 C16 P9 111.9(2) . . ?
C17 C16 P9 109.5(2) . . ?
C18 C16 H16 108.9 . . ?
C17 C16 H16 108.9 . . ?
P9 C16 H16 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -1.1(5) . . . . ?
P1 C1 C2 C3 -174.3(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C2 C3 C4 C11 179.3(3) . . . . ?
C3 C4 C5 C10 -1.9(5) . . . . ?
C11 C4 C5 C10 -179.5(3) . . . . ?
C3 C4 C5 C6 176.3(3) . . . . ?
C11 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C10 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C12 1.6(4) . . . . ?
C10 C5 C6 C12 179.8(3) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C12 C6 C7 C8 179.3(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C7 C8 C9 P9 -179.5(3) . . . . ?
C13 P9 C9 C8 -64.6(3) . . . . ?
C16 P9 C9 C8 40.8(3) . . . . ?
C13 P9 C9 C10 114.3(3) . . . . ?
C16 P9 C9 C10 -140.3(3) . . . . ?
C4 C5 C10 C9 179.4(3) . . . . ?
C6 C5 C10 C9 1.4(5) . . . . ?
C4 C5 C10 C1 -0.1(5) . . . . ?
C6 C5 C10 C1 -178.0(3) . . . . ?
C8 C9 C10 C5 -2.6(4) . . . . ?
P9 C9 C10 C5 178.4(2) . . . . ?
C8 C9 C10 C1 176.8(3) . . . . ?
P9 C9 C10 C1 -2.2(5) . . . . ?
C2 C1 C10 C5 1.5(4) . . . . ?
P1 C1 C10 C5 174.2(2) . . . . ?
C2 C1 C10 C9 -177.8(3) . . . . ?
P1 C1 C10 C9 -5.2(5) . . . . ?
C3 C4 C11 C12 -176.6(3) . . . . ?
C5 C4 C11 C12 0.5(4) . . . . ?
C7 C6 C12 C11 177.3(4) . . . . ?
C5 C6 C12 C11 -1.2(3) . . . . ?
C4 C11 C12 C6 0.4(3) . . . . ?
C9 P9 C13 C14 163.7(2) . . . . ?
C16 P9 C13 C14 58.6(3) . . . . ?
C9 P9 C13 C15 -73.5(3) . . . . ?
C16 P9 C13 C15 -178.6(2) . . . . ?
C9 P9 C16 C18 48.5(3) . . . . ?
C13 P9 C16 C18 149.9(3) . . . . ?
C9 P9 C16 C17 169.1(3) . . . . ?
C13 P9 C16 C17 -89.5(3) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1410481'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-08-03
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C28 H38 B2 Fe P2'
_chemical_formula_moiety         'C28 H38 B2 Fe P2'
_chemical_formula_weight         514.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.806(5)
_cell_length_b                   13.022(4)
_cell_length_c                   12.835(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.825(6)
_cell_angle_gamma                90.0000
_cell_volume                     2632.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5987
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088.00
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            27526
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         25.308
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4765
_reflns_number_gt                3897
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1474
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4765
_refine_ls_number_parameters     308
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1025P)²+1.2908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77738(3) 0.51333(3) 0.39458(3) 0.01597(17) Uani 1 4 d . . .
P1 P 0.81333(5) 0.49578(6) 0.65337(6) 0.0169(2) Uani 1 4 d . . .
P9 P 0.65998(6) 0.56673(7) 0.82367(7) 0.0267(2) Uani 1 4 d . . .
C1 C 0.86919(19) 0.5707(2) 0.7569(2) 0.0163(6) Uani 1 4 d . . .
C2 C 0.9505(2) 0.5997(2) 0.7347(3) 0.0180(6) Uani 1 4 d . . .
C3 C 1.0138(2) 0.6347(2) 0.8102(3) 0.0200(7) Uani 1 4 d . . .
C4 C 0.9956(2) 0.6362(2) 0.9116(3) 0.0184(6) Uani 1 4 d . . .
C5 C 0.9123(2) 0.6092(2) 0.9367(2) 0.0172(6) Uani 1 4 d . . .
C6 C 0.9055(2) 0.6165(2) 1.0453(2) 0.0189(7) Uani 1 4 d . . .
C7 C 0.8287(2) 0.5971(3) 1.0827(3) 0.0243(7) Uani 1 4 d . . .
C8 C 0.7590(2) 0.5762(3) 1.0110(3) 0.0223(7) Uani 1 4 d . . .
C9 C 0.7623(2) 0.5706(2) 0.9037(3) 0.0204(7) Uani 1 4 d . . .
C10 C 0.84490(19) 0.5817(2) 0.8620(2) 0.0164(6) Uani 1 4 d . . .
C11 C 1.0484(2) 0.6643(2) 1.0106(2) 0.0203(7) Uani 1 4 d . . .
C12 C 0.9901(2) 0.6463(3) 1.1001(3) 0.0215(7) Uani 1 4 d . . .
C13 C 0.84296(19) 0.5467(2) 0.5323(2) 0.0170(6) Uani 1 4 d . . .
C14 C 0.8975(2) 0.4990(2) 0.4628(3) 0.0187(7) Uani 1 4 d . . .
C15 C 0.8986(2) 0.5619(2) 0.3725(3) 0.0201(7) Uani 1 4 d . . .
C16 C 0.8451(2) 0.6476(2) 0.3852(2) 0.0204(7) Uani 1 4 d . . .
C17 C 0.8107(2) 0.6393(2) 0.4830(2) 0.0187(6) Uani 1 4 d . . .
C18 C 0.6834(2) 0.4113(3) 0.4242(3) 0.0232(7) Uani 1 4 d . . .
C19 C 0.7350(2) 0.3700(3) 0.3484(3) 0.0250(7) Uani 1 4 d . . .
C20 C 0.7306(2) 0.4382(3) 0.2616(3) 0.0272(8) Uani 1 4 d . . .
C21 C 0.6778(2) 0.5217(3) 0.2838(3) 0.0276(8) Uani 1 4 d . . .
C22 C 0.6481(2) 0.5048(3) 0.3843(3) 0.0258(8) Uani 1 4 d . . .
C23 C 0.5767(2) 0.6070(3) 0.9074(3) 0.0307(8) Uani 1 4 d . . .
C24 C 0.5870(2) 0.7169(3) 0.9493(3) 0.0377(9) Uani 1 4 d . . .
C25 C 0.4895(2) 0.5938(3) 0.8454(3) 0.0383(9) Uani 1 4 d . . .
C26 C 0.6429(2) 0.4287(3) 0.7974(3) 0.0317(8) Uani 1 4 d . . .
C27 C 0.5810(3) 0.4050(3) 0.7011(3) 0.0401(10) Uani 1 4 d . . .
C28 C 0.6194(3) 0.3702(3) 0.8956(4) 0.0417(10) Uani 1 4 d . . .
B1 B 0.8403(3) 0.3522(3) 0.6730(3) 0.0236(8) Uani 1 4 d . . .
B9 B 0.6525(3) 0.6656(3) 0.7061(3) 0.0311(9) Uani 1 4 d . . .
H1A H 0.89948 0.34032 0.65889 0.0283 Uiso 1 4 calc R . .
H1B H 0.80278 0.31101 0.62479 0.0283 Uiso 1 4 calc R . .
H1C H 0.83231 0.33246 0.74515 0.0283 Uiso 1 4 calc R . .
H2 H 0.96414 0.59551 0.66416 0.0216 Uiso 1 4 calc R . .
H3 H 1.06759 0.65662 0.79066 0.0240 Uiso 1 4 calc R . .
H1 H 0.7402(8) 0.520(3) 0.655(3) 0.040(12) Uiso 1 4 d . . .
H7 H 0.82265 0.59793 1.15572 0.0292 Uiso 1 4 calc R . .
H8 H 0.70561 0.56489 1.03799 0.0267 Uiso 1 4 calc R . .
H9A H 0.70903 0.69325 0.69692 0.0374 Uiso 1 4 calc R . .
H9B H 0.61424 0.72194 0.7213 0.0374 Uiso 1 4 calc R . .
H9C H 0.63038 0.63067 0.64186 0.0374 Uiso 1 4 calc R . .
H11A H 1.06648 0.73705 1.00879 0.0244 Uiso 1 4 calc R . .
H11B H 1.09963 0.62038 1.02009 0.0244 Uiso 1 4 calc R . .
H12A H 1.01269 0.59067 1.14707 0.0258 Uiso 1 4 calc R . .
H12B H 0.98488 0.70968 1.14168 0.0258 Uiso 1 4 calc R . .
H14 H 0.92753 0.43637 0.47502 0.0224 Uiso 1 4 calc R . .
H15 H 0.92975 0.54882 0.3137 0.0241 Uiso 1 4 calc R . .
H16 H 0.83427 0.70168 0.33619 0.0245 Uiso 1 4 calc R . .
H17 H 0.77302 0.68668 0.5112 0.0224 Uiso 1 4 calc R . .
H18 H 0.67425 0.38128 0.48978 0.0279 Uiso 1 4 calc R . .
H19 H 0.76675 0.30808 0.35486 0.0300 Uiso 1 4 calc R . .
H20 H 0.75822 0.42916 0.19929 0.0326 Uiso 1 4 calc R . .
H23 H 0.57879 0.55948 0.96876 0.0368 Uiso 1 4 calc R . .
H24A H 0.53756 0.73514 0.98677 0.0452 Uiso 1 4 calc R . .
H24B H 0.59135 0.76448 0.89084 0.0452 Uiso 1 4 calc R . .
H24C H 0.63854 0.72143 0.99714 0.0452 Uiso 1 4 calc R . .
H25A H 0.47657 0.52047 0.83717 0.0459 Uiso 1 4 calc R . .
H25B H 0.49086 0.62547 0.77627 0.0459 Uiso 1 4 calc R . .
H25C H 0.44566 0.62699 0.88325 0.0459 Uiso 1 4 calc R . .
H26 H 0.69917 0.40084 0.78089 0.0381 Uiso 1 4 calc R . .
H27A H 0.52268 0.41802 0.71805 0.0481 Uiso 1 4 calc R . .
H27B H 0.58685 0.33287 0.68129 0.0481 Uiso 1 4 calc R . .
H27C H 0.59427 0.44918 0.64283 0.0481 Uiso 1 4 calc R . .
H28A H 0.65945 0.38845 0.95522 0.0500 Uiso 1 4 calc R . .
H28B H 0.62217 0.29609 0.883 0.0500 Uiso 1 4 calc R . .
H28C H 0.56171 0.3889 0.91105 0.0500 Uiso 1 4 calc R . .
H21 H 0.66455 0.57894 0.23962 0.0331 Uiso 1 4 calc R . .
H22 H 0.61114 0.54864 0.41855 0.0310 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C13 2.020(3) yes . .
Fe1 C14 2.031(3) yes . .
Fe1 C15 2.060(3) yes . .
Fe1 C16 2.060(3) yes . .
Fe1 C17 2.039(3) yes . .
Fe1 C18 2.053(3) yes . .
Fe1 C19 2.053(3) yes . .
Fe1 C20 2.051(3) yes . .
Fe1 C21 2.033(3) yes . .
Fe1 C22 2.040(4) yes . .
P1 C1 1.817(3) yes . .
P1 C13 1.787(3) yes . .
P1 B1 1.929(4) yes . .
P9 C9 1.842(3) yes . .
P9 C23 1.843(4) yes . .
P9 C26 1.844(4) yes . .
P9 B9 1.980(4) yes . .
C1 C2 1.391(4) yes . .
C1 C10 1.441(4) yes . .
C2 C3 1.409(4) yes . .
C3 C4 1.357(5) yes . .
C4 C5 1.426(5) yes . .
C4 C11 1.506(4) yes . .
C5 C6 1.409(4) yes . .
C5 C10 1.417(4) yes . .
C6 C7 1.367(5) yes . .
C6 C12 1.508(4) yes . .
C7 C8 1.402(4) yes . .
C8 C9 1.385(5) yes . .
C9 C10 1.459(5) yes . .
C11 C12 1.550(5) yes . .
C13 C14 1.433(5) yes . .
C13 C17 1.436(4) yes . .
C14 C15 1.422(5) yes . .
C15 C16 1.418(4) yes . .
C16 C17 1.414(5) yes . .
C18 C19 1.426(5) yes . .
C18 C22 1.418(5) yes . .
C19 C20 1.422(5) yes . .
C20 C21 1.413(5) yes . .
C21 C22 1.426(5) yes . .
C23 C24 1.533(5) yes . .
C23 C25 1.543(5) yes . .
C26 C27 1.541(5) yes . .
C26 C28 1.545(6) yes . .
P1 H1 1.201(17) no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 1.000 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26 1.000 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
B1 H1A 0.980 no . .
B1 H1B 0.980 no . .
B1 H1C 0.980 no . .
B9 H9A 0.980 no . .
B9 H9B 0.980 no . .
B9 H9C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C13 Fe1 C14 41.42(13) yes . . .
C13 Fe1 C15 68.89(13) yes . . .
C13 Fe1 C16 68.74(12) yes . . .
C13 Fe1 C17 41.42(12) yes . . .
C13 Fe1 C18 107.66(13) yes . . .
C13 Fe1 C19 125.37(13) yes . . .
C13 Fe1 C20 162.50(13) yes . . .
C13 Fe1 C21 155.59(14) yes . . .
C13 Fe1 C22 120.37(14) yes . . .
C14 Fe1 C15 40.67(13) yes . . .
C14 Fe1 C16 68.38(12) yes . . .
C14 Fe1 C17 69.22(12) yes . . .
C14 Fe1 C18 121.68(13) yes . . .
C14 Fe1 C19 108.13(13) yes . . .
C14 Fe1 C20 125.02(14) yes . . .
C14 Fe1 C21 161.24(15) yes . . .
C14 Fe1 C22 156.58(14) yes . . .
C15 Fe1 C16 40.25(12) yes . . .
C15 Fe1 C17 68.26(13) yes . . .
C15 Fe1 C18 157.00(13) yes . . .
C15 Fe1 C19 121.61(13) yes . . .
C15 Fe1 C20 107.84(14) yes . . .
C15 Fe1 C21 124.15(14) yes . . .
C15 Fe1 C22 161.11(13) yes . . .
C16 Fe1 C17 40.35(13) yes . . .
C16 Fe1 C18 161.57(13) yes . . .
C16 Fe1 C19 156.01(14) yes . . .
C16 Fe1 C20 120.63(13) yes . . .
C16 Fe1 C21 106.84(13) yes . . .
C16 Fe1 C22 124.43(13) yes . . .
C17 Fe1 C18 125.12(13) yes . . .
C17 Fe1 C19 162.70(13) yes . . .
C17 Fe1 C20 154.89(13) yes . . .
C17 Fe1 C21 119.68(14) yes . . .
C17 Fe1 C22 106.87(13) yes . . .
C18 Fe1 C19 40.64(14) yes . . .
C18 Fe1 C20 68.23(14) yes . . .
C18 Fe1 C21 68.55(14) yes . . .
C18 Fe1 C22 40.54(13) yes . . .
C19 Fe1 C20 40.55(14) yes . . .
C19 Fe1 C21 68.42(14) yes . . .
C19 Fe1 C22 68.37(13) yes . . .
C20 Fe1 C21 40.49(14) yes . . .
C20 Fe1 C22 68.35(15) yes . . .
C21 Fe1 C22 41.01(15) yes . . .
C1 P1 C13 106.85(14) yes . . .
C1 P1 B1 109.67(15) yes . . .
C13 P1 B1 113.67(16) yes . . .
C9 P9 C23 107.66(16) yes . . .
C9 P9 C26 103.72(15) yes . . .
C9 P9 B9 113.61(17) yes . . .
C23 P9 C26 106.43(17) yes . . .
C23 P9 B9 105.03(18) yes . . .
C26 P9 B9 119.74(18) yes . . .
P1 C1 C2 113.3(2) yes . . .
P1 C1 C10 126.0(2) yes . . .
C2 C1 C10 119.2(3) yes . . .
C1 C2 C3 124.2(3) yes . . .
C2 C3 C4 117.9(3) yes . . .
C3 C4 C5 119.2(3) yes . . .
C3 C4 C11 131.7(3) yes . . .
C5 C4 C11 109.1(3) yes . . .
C4 C5 C6 110.8(3) yes . . .
C4 C5 C10 124.4(3) yes . . .
C6 C5 C10 124.8(3) yes . . .
C5 C6 C7 118.6(3) yes . . .
C5 C6 C12 109.9(3) yes . . .
C7 C6 C12 131.5(3) yes . . .
C6 C7 C8 118.5(3) yes . . .
C7 C8 C9 124.7(3) yes . . .
P9 C9 C8 116.8(2) yes . . .
P9 C9 C10 124.7(2) yes . . .
C8 C9 C10 118.0(3) yes . . .
C1 C10 C5 114.5(3) yes . . .
C1 C10 C9 130.6(3) yes . . .
C5 C10 C9 114.9(3) yes . . .
C4 C11 C12 105.4(3) yes . . .
C6 C12 C11 104.6(3) yes . . .
Fe1 C13 P1 121.89(16) yes . . .
Fe1 C13 C14 69.71(18) yes . . .
Fe1 C13 C17 70.02(17) yes . . .
P1 C13 C14 126.5(2) yes . . .
P1 C13 C17 125.8(2) yes . . .
C14 C13 C17 107.4(3) yes . . .
Fe1 C14 C13 68.88(17) yes . . .
Fe1 C14 C15 70.75(18) yes . . .
C13 C14 C15 107.9(3) yes . . .
Fe1 C15 C14 68.57(18) yes . . .
Fe1 C15 C16 69.87(18) yes . . .
C14 C15 C16 108.1(3) yes . . .
Fe1 C16 C15 69.88(18) yes . . .
Fe1 C16 C17 69.05(18) yes . . .
C15 C16 C17 108.7(3) yes . . .
Fe1 C17 C13 68.56(17) yes . . .
Fe1 C17 C16 70.60(18) yes . . .
C13 C17 C16 107.9(3) yes . . .
Fe1 C18 C19 69.69(19) yes . . .
Fe1 C18 C22 69.24(19) yes . . .
C19 C18 C22 107.9(3) yes . . .
Fe1 C19 C18 69.67(19) yes . . .
Fe1 C19 C20 69.67(19) yes . . .
C18 C19 C20 107.8(3) yes . . .
Fe1 C20 C19 69.78(19) yes . . .
Fe1 C20 C21 69.0(2) yes . . .
C19 C20 C21 108.2(3) yes . . .
Fe1 C21 C20 70.5(2) yes . . .
Fe1 C21 C22 69.8(2) yes . . .
C20 C21 C22 108.0(3) yes . . .
Fe1 C22 C18 70.23(19) yes . . .
Fe1 C22 C21 69.2(2) yes . . .
C18 C22 C21 108.0(3) yes . . .
P9 C23 C24 114.3(3) yes . . .
P9 C23 C25 108.6(3) yes . . .
C24 C23 C25 110.4(3) yes . . .
P9 C26 C27 114.5(3) yes . . .
P9 C26 C28 111.9(3) yes . . .
C27 C26 C28 112.1(3) yes . . .
C1 P1 H1 105(2) no . . .
C13 P1 H1 104(2) no . . .
B1 P1 H1 117.1(18) no . . .
C1 C2 H2 117.906 no . . .
C3 C2 H2 117.904 no . . .
C2 C3 H3 121.049 no . . .
C4 C3 H3 121.047 no . . .
C6 C7 H7 120.734 no . . .
C8 C7 H7 120.736 no . . .
C7 C8 H8 117.638 no . . .
C9 C8 H8 117.636 no . . .
C4 C11 H11A 110.660 no . . .
C4 C11 H11B 110.665 no . . .
C12 C11 H11A 110.660 no . . .
C12 C11 H11B 110.661 no . . .
H11A C11 H11B 108.766 no . . .
C6 C12 H12A 110.831 no . . .
C6 C12 H12B 110.820 no . . .
C11 C12 H12A 110.829 no . . .
C11 C12 H12B 110.823 no . . .
H12A C12 H12B 108.885 no . . .
Fe1 C14 H14 125.896 no . . .
C13 C14 H14 126.051 no . . .
C15 C14 H14 126.047 no . . .
Fe1 C15 H15 127.188 no . . .
C14 C15 H15 125.938 no . . .
C16 C15 H15 125.938 no . . .
Fe1 C16 H16 126.978 no . . .
C15 C16 H16 125.664 no . . .
C17 C16 H16 125.684 no . . .
Fe1 C17 H17 126.344 no . . .
C13 C17 H17 126.058 no . . .
C16 C17 H17 126.068 no . . .
Fe1 C18 H18 126.616 no . . .
C19 C18 H18 126.026 no . . .
C22 C18 H18 126.033 no . . .
Fe1 C19 H19 126.147 no . . .
C18 C19 H19 126.081 no . . .
C20 C19 H19 126.079 no . . .
Fe1 C20 H20 126.854 no . . .
C19 C20 H20 125.899 no . . .
C21 C20 H20 125.902 no . . .
Fe1 C21 H21 125.375 no . . .
C20 C21 H21 125.971 no . . .
C22 C21 H21 125.991 no . . .
Fe1 C22 H22 126.112 no . . .
C18 C22 H22 126.014 no . . .
C21 C22 H22 126.013 no . . .
P9 C23 H23 107.804 no . . .
C24 C23 H23 107.801 no . . .
C25 C23 H23 107.806 no . . .
C23 C24 H24A 109.473 no . . .
C23 C24 H24B 109.474 no . . .
C23 C24 H24C 109.476 no . . .
H24A C24 H24B 109.463 no . . .
H24A C24 H24C 109.479 no . . .
H24B C24 H24C 109.462 no . . .
C23 C25 H25A 109.471 no . . .
C23 C25 H25B 109.467 no . . .
C23 C25 H25C 109.465 no . . .
H25A C25 H25B 109.479 no . . .
H25A C25 H25C 109.475 no . . .
H25B C25 H25C 109.470 no . . .
P9 C26 H26 105.848 no . . .
C27 C26 H26 105.845 no . . .
C28 C26 H26 105.845 no . . .
C26 C27 H27A 109.463 no . . .
C26 C27 H27B 109.465 no . . .
C26 C27 H27C 109.471 no . . .
H27A C27 H27B 109.482 no . . .
H27A C27 H27C 109.472 no . . .
H27B C27 H27C 109.474 no . . .
C26 C28 H28A 109.478 no . . .
C26 C28 H28B 109.471 no . . .
C26 C28 H28C 109.474 no . . .
H28A C28 H28B 109.471 no . . .
H28A C28 H28C 109.463 no . . .
H28B C28 H28C 109.470 no . . .
P1 B1 H1A 109.471 no . . .
P1 B1 H1B 109.473 no . . .
P1 B1 H1C 109.472 no . . .
H1A B1 H1B 109.466 no . . .
H1A B1 H1C 109.474 no . . .
H1B B1 H1C 109.472 no . . .
P9 B9 H9A 109.474 no . . .
P9 B9 H9B 109.471 no . . .
P9 B9 H9C 109.472 no . . .
H9A B9 H9B 109.465 no . . .
H9A B9 H9C 109.478 no . . .
H9B B9 H9C 109.468 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 Fe1 C14 C13 0.00(13) no . . . .
C13 Fe1 C14 C15 -118.9(2) no . . . .
C14 Fe1 C13 P1 -121.2(3) no . . . .
C14 Fe1 C13 C14 0.00(13) no . . . .
C14 Fe1 C13 C17 118.3(2) no . . . .
C13 Fe1 C15 C14 38.36(12) no . . . .
C13 Fe1 C15 C16 -81.63(14) no . . . .
C15 Fe1 C13 P1 -158.9(2) no . . . .
C15 Fe1 C13 C14 -37.69(12) no . . . .
C15 Fe1 C13 C17 80.64(14) no . . . .
C13 Fe1 C16 C15 82.04(14) no . . . .
C13 Fe1 C16 C17 -38.29(12) no . . . .
C16 Fe1 C13 P1 157.8(2) no . . . .
C16 Fe1 C13 C14 -81.00(14) no . . . .
C16 Fe1 C13 C17 37.33(12) no . . . .
C13 Fe1 C17 C13 0.00(13) no . . . .
C13 Fe1 C17 C16 119.2(2) no . . . .
C17 Fe1 C13 P1 120.5(3) no . . . .
C17 Fe1 C13 C14 -118.3(2) no . . . .
C17 Fe1 C13 C17 0.00(14) no . . . .
C13 Fe1 C18 C19 -124.18(13) no . . . .
C13 Fe1 C18 C22 116.37(14) no . . . .
C18 Fe1 C13 P1 -3.0(2) no . . . .
C18 Fe1 C13 C14 118.18(13) no . . . .
C18 Fe1 C13 C17 -123.49(13) no . . . .
C13 Fe1 C19 C18 75.17(18) no . . . .
C13 Fe1 C19 C20 -165.77(12) no . . . .
C19 Fe1 C13 P1 -44.3(2) no . . . .
C19 Fe1 C13 C14 76.83(18) no . . . .
C19 Fe1 C13 C17 -164.84(13) no . . . .
C13 Fe1 C21 C20 -166.7(2) no . . . .
C13 Fe1 C21 C22 -48.0(4) no . . . .
C21 Fe1 C13 P1 73.9(4) no . . . .
C21 Fe1 C13 C14 -165.0(3) no . . . .
C21 Fe1 C13 C17 -46.6(4) no . . . .
C13 Fe1 C22 C18 -81.70(17) no . . . .
C13 Fe1 C22 C21 159.15(12) no . . . .
C22 Fe1 C13 P1 39.5(2) no . . . .
C22 Fe1 C13 C14 160.63(12) no . . . .
C22 Fe1 C13 C17 -81.04(16) no . . . .
C14 Fe1 C15 C14 0.00(14) no . . . .
C14 Fe1 C15 C16 -120.0(2) no . . . .
C15 Fe1 C14 C13 118.9(2) no . . . .
C15 Fe1 C14 C15 0.00(14) no . . . .
C14 Fe1 C16 C15 37.39(13) no . . . .
C14 Fe1 C16 C17 -82.94(14) no . . . .
C16 Fe1 C14 C13 81.93(14) no . . . .
C16 Fe1 C14 C15 -37.02(12) no . . . .
C14 Fe1 C17 C13 -38.52(13) no . . . .
C14 Fe1 C17 C16 80.68(15) no . . . .
C17 Fe1 C14 C13 38.52(12) no . . . .
C17 Fe1 C14 C15 -80.42(14) no . . . .
C14 Fe1 C18 C19 -80.93(17) no . . . .
C14 Fe1 C18 C22 159.62(13) no . . . .
C18 Fe1 C14 C13 -80.75(16) no . . . .
C18 Fe1 C14 C15 160.31(13) no . . . .
C14 Fe1 C19 C18 117.84(14) no . . . .
C14 Fe1 C19 C20 -123.10(14) no . . . .
C19 Fe1 C14 C13 -123.34(14) no . . . .
C19 Fe1 C14 C15 117.72(14) no . . . .
C14 Fe1 C20 C19 76.44(19) no . . . .
C14 Fe1 C20 C21 -163.73(12) no . . . .
C20 Fe1 C14 C13 -165.02(13) no . . . .
C20 Fe1 C14 C15 76.03(18) no . . . .
C14 Fe1 C22 C18 -48.2(4) no . . . .
C14 Fe1 C22 C21 -167.3(3) no . . . .
C22 Fe1 C14 C13 -46.0(4) no . . . .
C22 Fe1 C14 C15 -165.0(3) no . . . .
C15 Fe1 C16 C15 0.00(14) no . . . .
C15 Fe1 C16 C17 -120.3(2) no . . . .
C16 Fe1 C15 C14 120.0(2) no . . . .
C16 Fe1 C15 C16 -0.00(13) no . . . .
C15 Fe1 C17 C13 -82.30(14) no . . . .
C15 Fe1 C17 C16 36.90(12) no . . . .
C17 Fe1 C15 C14 83.00(14) no . . . .
C17 Fe1 C15 C16 -36.98(12) no . . . .
C15 Fe1 C18 C19 -46.7(4) no . . . .
C15 Fe1 C18 C22 -166.2(3) no . . . .
C18 Fe1 C15 C14 -47.2(4) no . . . .
C18 Fe1 C15 C16 -167.2(3) no . . . .
C15 Fe1 C19 C18 160.48(12) no . . . .
C15 Fe1 C19 C20 -80.46(17) no . . . .
C19 Fe1 C15 C14 -81.05(17) no . . . .
C19 Fe1 C15 C16 158.97(13) no . . . .
C15 Fe1 C20 C19 118.08(14) no . . . .
C15 Fe1 C20 C21 -122.09(14) no . . . .
C20 Fe1 C15 C14 -123.39(14) no . . . .
C20 Fe1 C15 C16 116.62(14) no . . . .
C15 Fe1 C21 C20 77.04(19) no . . . .
C15 Fe1 C21 C22 -164.21(12) no . . . .
C21 Fe1 C15 C14 -165.06(14) no . . . .
C21 Fe1 C15 C16 74.96(18) no . . . .
C16 Fe1 C17 C13 -119.2(2) no . . . .
C16 Fe1 C17 C16 0.00(13) no . . . .
C17 Fe1 C16 C15 120.3(2) no . . . .
C17 Fe1 C16 C17 0.00(13) no . . . .
C16 Fe1 C19 C18 -164.7(2) no . . . .
C16 Fe1 C19 C20 -45.7(4) no . . . .
C19 Fe1 C16 C15 -48.8(3) no . . . .
C19 Fe1 C16 C17 -169.1(2) no . . . .
C16 Fe1 C20 C19 160.25(12) no . . . .
C16 Fe1 C20 C21 -79.92(18) no . . . .
C20 Fe1 C16 C15 -81.48(16) no . . . .
C20 Fe1 C16 C17 158.19(13) no . . . .
C16 Fe1 C21 C20 117.73(15) no . . . .
C16 Fe1 C21 C22 -123.52(14) no . . . .
C21 Fe1 C16 C15 -123.39(14) no . . . .
C21 Fe1 C16 C17 116.28(15) no . . . .
C16 Fe1 C22 C18 -165.51(12) no . . . .
C16 Fe1 C22 C21 75.34(18) no . . . .
C22 Fe1 C16 C15 -164.94(14) no . . . .
C22 Fe1 C16 C17 74.73(18) no . . . .
C17 Fe1 C18 C19 -166.60(12) no . . . .
C17 Fe1 C18 C22 73.96(18) no . . . .
C18 Fe1 C17 C13 76.31(17) no . . . .
C18 Fe1 C17 C16 -164.49(12) no . . . .
C17 Fe1 C20 C19 -165.2(2) no . . . .
C17 Fe1 C20 C21 -45.4(4) no . . . .
C20 Fe1 C17 C13 -168.1(3) no . . . .
C20 Fe1 C17 C16 -48.9(4) no . . . .
C17 Fe1 C21 C20 159.66(13) no . . . .
C17 Fe1 C21 C22 -81.59(18) no . . . .
C21 Fe1 C17 C13 159.77(14) no . . . .
C21 Fe1 C17 C16 -81.03(18) no . . . .
C17 Fe1 C22 C18 -124.77(14) no . . . .
C17 Fe1 C22 C21 116.08(14) no . . . .
C22 Fe1 C17 C13 117.06(14) no . . . .
C22 Fe1 C17 C16 -123.74(14) no . . . .
C18 Fe1 C19 C18 0.00(14) no . . . .
C18 Fe1 C19 C20 119.1(2) no . . . .
C19 Fe1 C18 C19 0.00(14) no . . . .
C19 Fe1 C18 C22 -119.4(2) no . . . .
C18 Fe1 C20 C19 -37.81(13) no . . . .
C18 Fe1 C20 C21 82.03(15) no . . . .
C20 Fe1 C18 C19 37.73(13) no . . . .
C20 Fe1 C18 C22 -81.71(15) no . . . .
C18 Fe1 C21 C20 -81.17(16) no . . . .
C18 Fe1 C21 C22 37.58(14) no . . . .
C21 Fe1 C18 C19 81.44(16) no . . . .
C21 Fe1 C18 C22 -38.01(14) no . . . .
C18 Fe1 C22 C18 0.00(15) no . . . .
C18 Fe1 C22 C21 -119.1(2) no . . . .
C22 Fe1 C18 C19 119.4(3) no . . . .
C22 Fe1 C18 C22 -0.00(16) no . . . .
C19 Fe1 C20 C19 0.00(15) no . . . .
C19 Fe1 C20 C21 119.8(3) no . . . .
C20 Fe1 C19 C18 -119.1(2) no . . . .
C20 Fe1 C19 C20 -0.00(15) no . . . .
C19 Fe1 C21 C20 -37.34(14) no . . . .
C19 Fe1 C21 C22 81.41(16) no . . . .
C21 Fe1 C19 C18 -81.78(16) no . . . .
C21 Fe1 C19 C20 37.28(14) no . . . .
C19 Fe1 C22 C18 37.60(14) no . . . .
C19 Fe1 C22 C21 -81.55(15) no . . . .
C22 Fe1 C19 C18 -37.51(14) no . . . .
C22 Fe1 C19 C20 81.55(16) no . . . .
C20 Fe1 C21 C20 -0.00(15) no . . . .
C20 Fe1 C21 C22 118.7(3) no . . . .
C21 Fe1 C20 C19 -119.8(3) no . . . .
C21 Fe1 C20 C21 0.00(16) no . . . .
C20 Fe1 C22 C18 81.38(16) no . . . .
C20 Fe1 C22 C21 -37.77(13) no . . . .
C22 Fe1 C20 C19 -81.59(16) no . . . .
C22 Fe1 C20 C21 38.24(14) no . . . .
C21 Fe1 C22 C18 119.1(3) no . . . .
C21 Fe1 C22 C21 0.00(16) no . . . .
C22 Fe1 C21 C20 -118.7(2) no . . . .
C22 Fe1 C21 C22 0.00(14) no . . . .
C1 P1 C13 Fe1 -164.92(17) no . . . .
C1 P1 C13 C14 107.8(2) no . . . .
C1 P1 C13 C17 -77.6(2) no . . . .
C13 P1 C1 C2 -36.4(2) no . . . .
C13 P1 C1 C10 157.7(2) no . . . .
B1 P1 C1 C2 87.2(2) no . . . .
B1 P1 C1 C10 -78.7(3) no . . . .
B1 P1 C13 Fe1 74.0(2) no . . . .
B1 P1 C13 C14 -13.3(3) no . . . .
B1 P1 C13 C17 161.3(2) no . . . .
C9 P9 C23 C24 62.0(2) no . . . .
C9 P9 C23 C25 -174.32(18) no . . . .
C23 P9 C9 C8 15.4(3) no . . . .
C23 P9 C9 C10 -156.3(2) no . . . .
C9 P9 C26 C27 -158.5(2) no . . . .
C9 P9 C26 C28 72.6(2) no . . . .
C26 P9 C9 C8 -97.2(2) no . . . .
C26 P9 C9 C10 91.2(3) no . . . .
B9 P9 C9 C8 131.2(2) no . . . .
B9 P9 C9 C10 -40.4(3) no . . . .
C23 P9 C26 C27 88.1(3) no . . . .
C23 P9 C26 C28 -40.9(2) no . . . .
C26 P9 C23 C24 172.7(2) no . . . .
C26 P9 C23 C25 -63.6(2) no . . . .
B9 P9 C23 C24 -59.4(3) no . . . .
B9 P9 C23 C25 64.3(2) no . . . .
B9 P9 C26 C27 -30.6(3) no . . . .
B9 P9 C26 C28 -159.5(2) no . . . .
P1 C1 C2 C3 -163.36(19) no . . . .
P1 C1 C10 C5 157.01(19) no . . . .
P1 C1 C10 C9 -23.9(4) no . . . .
C2 C1 C10 C5 -8.1(4) no . . . .
C2 C1 C10 C9 170.9(3) no . . . .
C10 C1 C2 C3 3.6(4) no . . . .
C1 C2 C3 C4 2.9(4) no . . . .
C2 C3 C4 C5 -4.1(4) no . . . .
C2 C3 C4 C11 177.2(3) no . . . .
C3 C4 C5 C6 -179.3(2) no . . . .
C3 C4 C5 C10 -1.1(4) no . . . .
C3 C4 C11 C12 -178.4(3) no . . . .
C5 C4 C11 C12 2.8(3) no . . . .
C11 C4 C5 C6 -0.4(3) no . . . .
C11 C4 C5 C10 177.9(2) no . . . .
C4 C5 C6 C7 177.4(2) no . . . .
C4 C5 C6 C12 -2.4(3) no . . . .
C4 C5 C10 C1 7.2(4) no . . . .
C4 C5 C10 C9 -172.0(2) no . . . .
C6 C5 C10 C1 -174.8(2) no . . . .
C6 C5 C10 C9 6.0(4) no . . . .
C10 C5 C6 C7 -0.8(4) no . . . .
C10 C5 C6 C12 179.4(2) no . . . .
C5 C6 C7 C8 -3.3(4) no . . . .
C5 C6 C12 C11 4.0(3) no . . . .
C7 C6 C12 C11 -175.8(3) no . . . .
C12 C6 C7 C8 176.5(3) no . . . .
C6 C7 C8 C9 1.8(5) no . . . .
C7 C8 C9 P9 -168.6(3) no . . . .
C7 C8 C9 C10 3.6(5) no . . . .
P9 C9 C10 C1 -14.5(4) no . . . .
P9 C9 C10 C5 164.50(19) no . . . .
C8 C9 C10 C1 173.9(3) no . . . .
C8 C9 C10 C5 -7.1(4) no . . . .
C4 C11 C12 C6 -4.0(3) no . . . .
Fe1 C13 C14 Fe1 0.000(12) no . . . .
Fe1 C13 C14 C15 60.25(17) no . . . .
Fe1 C13 C17 Fe1 -0.000(17) no . . . .
Fe1 C13 C17 C16 -59.90(17) no . . . .
P1 C13 C14 Fe1 115.3(2) no . . . .
P1 C13 C14 C15 175.54(19) no . . . .
P1 C13 C17 Fe1 -115.5(2) no . . . .
P1 C13 C17 C16 -175.42(18) no . . . .
C14 C13 C17 Fe1 59.9(2) no . . . .
C14 C13 C17 C16 0.0(3) no . . . .
C17 C13 C14 Fe1 -60.1(2) no . . . .
C17 C13 C14 C15 0.1(3) no . . . .
Fe1 C14 C15 Fe1 0.000(12) no . . . .
Fe1 C14 C15 C16 58.84(17) no . . . .
C13 C14 C15 Fe1 -59.1(2) no . . . .
C13 C14 C15 C16 -0.2(3) no . . . .
Fe1 C15 C16 Fe1 0.000(11) no . . . .
Fe1 C15 C16 C17 58.29(17) no . . . .
C14 C15 C16 Fe1 -58.0(2) no . . . .
C14 C15 C16 C17 0.3(3) no . . . .
Fe1 C16 C17 Fe1 -0.000(15) no . . . .
Fe1 C16 C17 C13 58.62(17) no . . . .
C15 C16 C17 Fe1 -58.8(2) no . . . .
C15 C16 C17 C13 -0.2(3) no . . . .
Fe1 C18 C19 Fe1 0.000(17) no . . . .
Fe1 C18 C19 C20 -59.44(18) no . . . .
Fe1 C18 C22 Fe1 -0.000(13) no . . . .
Fe1 C18 C22 C21 59.15(19) no . . . .
C19 C18 C22 Fe1 -59.1(2) no . . . .
C19 C18 C22 C21 0.0(3) no . . . .
C22 C18 C19 Fe1 58.9(2) no . . . .
C22 C18 C19 C20 -0.6(3) no . . . .
Fe1 C19 C20 Fe1 0.000(15) no . . . .
Fe1 C19 C20 C21 -58.51(19) no . . . .
C18 C19 C20 Fe1 59.4(2) no . . . .
C18 C19 C20 C21 0.9(3) no . . . .
Fe1 C20 C21 Fe1 0.000(16) no . . . .
Fe1 C20 C21 C22 -59.90(19) no . . . .
C19 C20 C21 Fe1 59.0(2) no . . . .
C19 C20 C21 C22 -0.9(4) no . . . .
Fe1 C21 C22 Fe1 -0.000(12) no . . . .
Fe1 C21 C22 C18 -59.77(19) no . . . .
C20 C21 C22 Fe1 60.3(2) no . . . .
C20 C21 C22 C18 0.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 P9 3.5210(15) no . .
P1 C9 3.516(3) no . .
P1 C26 3.504(4) no . .
P1 B9 3.479(5) no . .
P9 C1 3.485(3) no . .
C1 C4 2.827(4) no . .
C2 C5 2.714(5) no . .
C2 C13 3.061(4) no . .
C3 C6 3.600(5) no . .
C3 C10 2.889(5) no . .
C5 C8 2.711(5) no . .
C6 C9 2.844(4) no . .
C7 C10 2.872(5) no . .
C8 C23 3.096(5) no . .
C8 C24 3.319(5) no . .
C9 C24 3.453(5) no . .
C9 C28 3.448(5) no . .
C14 B1 3.486(5) no . .
C23 C28 3.163(5) no . .
C24 B9 3.436(6) no . .
C25 C26 3.336(5) no . .
C25 C27 3.466(6) no . .
C25 C28 3.590(6) no . .
C25 B9 3.388(6) no . .
C27 B9 3.575(6) no . .
C2 C15 3.545(5) no . 3_766
C5 C16 3.387(4) no . 4_565
C6 C17 3.577(4) no . 4_565
C7 C20 3.544(5) no . 1_556
C10 C16 3.537(4) no . 4_565
C14 C14 3.301(5) no . 3_766
C15 C2 3.545(5) no . 3_766
C16 C5 3.387(4) no . 4_564
C16 C10 3.537(4) no . 4_564
C17 C6 3.577(4) no . 4_564
C20 C7 3.544(5) no . 1_554
C21 C25 3.357(5) no . 3_666
C25 C21 3.357(5) no . 3_666
Fe1 H1 3.45(4) no . .
P1 H2 2.7078 no . .
P1 H9A 3.1301 no . .
P1 H9C 3.3760 no . .
P1 H14 3.1292 no . .
P1 H17 3.1177 no . .
P1 H18 3.2692 no . .
P1 H26 2.8214 no . .
P1 H27C 3.5066 no . .
P9 H1 2.66(4) no . .
P9 H8 2.7846 no . .
P9 H24B 2.9510 no . .
P9 H24C 3.0426 no . .
P9 H25A 2.9802 no . .
P9 H25B 2.7977 no . .
P9 H27A 3.1309 no . .
P9 H27C 2.8989 no . .
P9 H28A 2.8711 no . .
P9 H28C 3.0538 no . .
C1 H1A 3.3037 no . .
C1 H1C 3.1580 no . .
C1 H3 3.3233 no . .
C1 H9A 3.0364 no . .
C1 H26 3.5141 no . .
C2 H1A 3.5873 no . .
C2 H1 3.548(19) no . .
C3 H11A 2.9343 no . .
C3 H11B 2.9187 no . .
C4 H2 3.2173 no . .
C4 H12A 3.0690 no . .
C4 H12B 3.1219 no . .
C5 H3 3.2711 no . .
C5 H7 3.2552 no . .
C5 H11A 3.0317 no . .
C5 H11B 3.0667 no . .
C5 H12A 3.0241 no . .
C5 H12B 3.0727 no . .
C6 H8 3.2244 no . .
C6 H11A 3.0587 no . .
C6 H11B 3.1120 no . .
C7 H12A 2.9570 no . .
C7 H12B 2.9156 no . .
C7 H24C 3.5076 no . .
C8 H23 2.8625 no . .
C8 H24C 2.6792 no . .
C8 H28A 2.9619 no . .
C9 H1 3.24(4) no . .
C9 H7 3.3136 no . .
C9 H9A 3.1506 no . .
C9 H23 3.0889 no . .
C9 H24C 3.0849 no . .
C9 H26 2.8470 no . .
C9 H28A 2.9817 no . .
C10 H1C 3.5745 no . .
C10 H2 3.2924 no . .
C10 H1 3.11(4) no . .
C10 H8 3.2911 no . .
C10 H9A 3.2321 no . .
C10 H26 3.3964 no . .
C11 H3 2.8664 no . .
C12 H7 2.8690 no . .
C13 H1A 3.2271 no . .
C13 H1B 3.3700 no . .
C13 H2 2.5281 no . .
C13 H15 3.2255 no . .
C13 H16 3.2205 no . .
C13 H18 3.4356 no . .
C14 H1A 3.2538 no . .
C14 H2 2.9848 no . .
C14 H16 3.2147 no . .
C14 H17 3.2301 no . .
C14 H19 3.4478 no . .
C15 H17 3.2163 no . .
C15 H20 3.4672 no . .
C16 H14 3.2157 no . .
C16 H21 3.3976 no . .
C17 H2 3.2649 no . .
C17 H1 2.99(4) no . .
C17 H9A 3.3698 no . .
C17 H14 3.2304 no . .
C17 H15 3.2155 no . .
C17 H22 3.4052 no . .
C18 H1B 3.3283 no . .
C18 H1 3.34(4) no . .
C18 H20 3.2186 no . .
C18 H27C 3.2816 no . .
C18 H21 3.2171 no . .
C19 H14 3.4371 no . .
C19 H21 3.2139 no . .
C19 H22 3.2169 no . .
C20 H15 3.4760 no . .
C20 H18 3.2188 no . .
C20 H22 3.2142 no . .
C21 H16 3.4323 no . .
C21 H18 3.2182 no . .
C21 H19 3.2133 no . .
C22 H17 3.4082 no . .
C22 H19 3.2163 no . .
C22 H20 3.2152 no . .
C22 H27C 3.5681 no . .
C23 H8 2.5855 no . .
C23 H9B 2.9215 no . .
C23 H9C 3.5937 no . .
C23 H27A 3.5131 no . .
C23 H28A 3.1701 no . .
C23 H28C 2.8506 no . .
C24 H8 2.8934 no . .
C24 H9B 2.9946 no . .
C24 H25A 3.3524 no . .
C24 H25B 2.8446 no . .
C24 H25C 2.6001 no . .
C25 H9B 3.1204 no . .
C25 H24A 2.6511 no . .
C25 H24B 2.7778 no . .
C25 H24C 3.3669 no . .
C25 H27A 2.8857 no . .
C25 H28C 2.9948 no . .
C26 H1C 3.3650 no . .
C26 H1 2.75(4) no . .
C26 H9C 3.2977 no . .
C26 H23 3.0228 no . .
C26 H25A 2.9705 no . .
C26 H25B 3.5075 no . .
C27 H1 3.03(3) no . .
C27 H9C 3.1495 no . .
C27 H18 3.2089 no . .
C27 H25A 2.9189 no . .
C27 H25B 3.3812 no . .
C27 H28A 3.3968 no . .
C27 H28B 2.7621 no . .
C27 H28C 2.7451 no . .
C28 H8 3.3472 no . .
C28 H23 2.7331 no . .
C28 H25A 3.0340 no . .
C28 H27A 2.7084 no . .
C28 H27B 2.7987 no . .
C28 H27C 3.3954 no . .
B1 H14 3.1852 no . .
B1 H18 3.3942 no . .
B1 H26 2.7955 no . .
B9 H1 2.47(3) no . .
B9 H17 3.2810 no . .
B9 H24B 2.9323 no . .
B9 H25B 2.8277 no . .
B9 H27C 3.0535 no . .
H1A H2 3.4757 no . .
H1A H1 3.4356 no . .
H1A H14 2.7398 no . .
H1B H1 2.9347 no . .
H1B H14 3.2994 no . .
H1B H18 2.7157 no . .
H1B H19 3.4637 no . .
H1B H26 2.9354 no . .
H1B H27B 3.5597 no . .
H1C H1 3.0222 no . .
H1C H26 2.3652 no . .
H2 H3 2.3445 no . .
H2 H14 3.2072 no . .
H3 H11A 2.9906 no . .
H3 H11B 2.9832 no . .
H1 H9A 2.3779 no . .
H1 H9B 3.4451 no . .
H1 H9C 2.2506 no . .
H1 H17 2.9267 no . .
H1 H18 2.9159 no . .
H1 H26 2.3662 no . .
H1 H27B 3.4731 no . .
H1 H27C 2.4769 no . .
H1 H22 3.5357 no . .
H7 H8 2.3282 no . .
H7 H12A 3.0166 no . .
H7 H12B 2.9670 no . .
H8 H23 2.1244 no . .
H8 H24A 3.4798 no . .
H8 H24C 2.3368 no . .
H8 H28A 2.6095 no . .
H8 H28C 3.5294 no . .
H9A H17 2.6680 no . .
H9A H24B 3.3606 no . .
H9B H24B 2.3033 no . .
H9B H24C 3.5289 no . .
H9B H25B 2.4719 no . .
H9C H17 3.0106 no . .
H9C H25B 2.9127 no . .
H9C H27A 3.4354 no . .
H9C H27C 2.4316 no . .
H9C H22 3.0499 no . .
H11A H12A 2.7857 no . .
H11A H12B 2.2516 no . .
H11B H12A 2.2519 no . .
H11B H12B 2.7484 no . .
H14 H15 2.5387 no . .
H14 H19 3.3118 no . .
H15 H16 2.5291 no . .
H15 H20 3.3564 no . .
H16 H17 2.5272 no . .
H16 H21 3.2753 no . .
H17 H22 3.2681 no . .
H18 H19 2.5438 no . .
H18 H27B 2.9865 no . .
H18 H27C 2.5800 no . .
H18 H22 2.5352 no . .
H19 H20 2.5389 no . .
H20 H21 2.5285 no . .
H23 H24A 2.3950 no . .
H23 H24B 2.8634 no . .
H23 H24C 2.3269 no . .
H23 H25A 2.2939 no . .
H23 H25B 2.8629 no . .
H23 H25C 2.4529 no . .
H23 H28A 2.5794 no . .
H23 H28C 2.3499 no . .
H24A H25A 3.4813 no . .
H24A H25B 3.0901 no . .
H24A H25C 2.3525 no . .
H24B H25B 2.7512 no . .
H24B H25C 2.9121 no . .
H24C H25C 3.4920 no . .
H25A H27A 2.1991 no . .
H25A H27C 3.3653 no . .
H25A H28A 3.5875 no . .
H25A H28C 2.3304 no . .
H25B H27A 2.8587 no . .
H25B H27C 3.3684 no . .
H26 H27A 2.8467 no . .
H26 H27B 2.2776 no . .
H26 H27C 2.4065 no . .
H26 H28A 2.3797 no . .
H26 H28B 2.3082 no . .
H26 H28C 2.8542 no . .
H27A H28B 2.9860 no . .
H27A H28C 2.5305 no . .
H27B H28B 2.6459 no . .
H27B H28C 3.0958 no . .
H27C H22 3.1881 no . .
H21 H22 2.5434 no . .
Fe1 H7 3.3902 no . 1_554
C1 H12A 3.0056 no . 3_767
C1 H16 3.1968 no . 4_565
C2 H12A 2.9386 no . 3_767
C2 H12B 2.8277 no . 4_564
C2 H14 3.4726 no . 3_766
C2 H15 2.8119 no . 3_766
C2 H16 3.4878 no . 4_565
C3 H1A 3.0188 no . 2_756
C3 H12A 3.0214 no . 3_767
C3 H12B 2.9709 no . 4_564
C3 H15 3.0454 no . 3_766
C3 H16 3.5865 no . 4_565
C4 H1A 3.2998 no . 2_756
C4 H12A 3.0491 no . 3_767
C4 H16 3.3879 no . 4_565
C5 H11B 3.0489 no . 3_767
C5 H12A 3.0906 no . 3_767
C5 H16 2.9972 no . 4_565
C6 H11B 3.1956 no . 3_767
C6 H15 3.5458 no . 1_556
C6 H17 3.3158 no . 4_565
C7 H11B 3.3616 no . 3_767
C7 H15 3.3077 no . 1_556
C7 H16 3.5209 no . 1_556
C7 H17 3.0667 no . 4_565
C7 H20 2.9233 no . 1_556
C7 H21 3.4237 no . 1_556
C8 H11B 3.4428 no . 3_767
C8 H17 3.0964 no . 4_565
C8 H20 3.0836 no . 1_556
C8 H21 3.4023 no . 1_556
C9 H11B 3.3980 no . 3_767
C9 H16 3.3167 no . 4_565
C9 H17 3.4467 no . 4_565
C10 H11B 3.1243 no . 3_767
C10 H12A 3.1882 no . 3_767
C10 H16 2.8432 no . 4_565
C11 H1A 3.3115 no . 2_756
C11 H1B 3.5900 no . 2_756
C11 H1C 3.5194 no . 3_767
C11 H14 3.5662 no . 2_756
C12 H1A 3.4261 no . 3_767
C12 H1C 3.3110 no . 3_767
C12 H2 3.4934 no . 4_565
C12 H15 3.2373 no . 1_556
C14 H2 3.0914 no . 3_766
C14 H11A 3.4722 no . 2_746
C14 H14 2.9369 no . 3_766
C15 H1A 3.4907 no . 3_766
C15 H2 3.0501 no . 3_766
C15 H3 3.5995 no . 3_766
C15 H7 2.9727 no . 1_554
C15 H12A 3.5550 no . 1_554
C15 H14 3.2375 no . 3_766
C16 H7 3.0077 no . 1_554
C17 H24C 3.2881 no . 4_564
C18 H28B 2.9016 no . 4_554
C19 H1C 3.3792 no . 4_554
C19 H28B 2.8620 no . 4_554
C20 H3 3.5374 no . 3_766
C20 H7 2.9366 no . 1_554
C20 H8 3.3046 no . 1_554
C20 H25A 3.4518 no . 3_666
C20 H25B 3.5895 no . 3_666
C20 H25C 3.3258 no . 3_666
C21 H7 3.0924 no . 1_554
C21 H8 3.2710 no . 1_554
C21 H9B 3.5591 no . 4_564
C21 H24B 3.4389 no . 4_564
C21 H25A 2.8341 no . 3_666
C21 H25B 3.3211 no . 3_666
C21 H25C 3.3842 no . 3_666
C21 H27A 3.2634 no . 3_666
C22 H24B 3.1381 no . 4_564
C22 H25A 3.3365 no . 3_666
C22 H25B 3.3454 no . 3_666
C22 H27A 3.0702 no . 3_666
C23 H28C 3.3287 no . 3_667
C24 H9B 3.5711 no . 4_565
C24 H9C 3.1987 no . 4_565
C24 H17 3.2344 no . 4_565
C24 H27B 3.4443 no . 2_656
C24 H28C 3.3678 no . 3_667
C24 H22 3.1060 no . 4_565
C25 H23 3.3575 no . 3_667
C25 H27B 3.3464 no . 2_656
C25 H28C 3.3025 no . 3_667
C25 H21 3.4249 no . 3_666
C27 H24B 3.4099 no . 2_646
C27 H22 3.3415 no . 3_666
C28 H18 3.5718 no . 4_555
C28 H19 3.3603 no . 4_555
C28 H24A 3.3082 no . 3_667
C28 H25C 3.0989 no . 3_667
B1 H3 2.9517 no . 2_746
B1 H11A 3.2313 no . 2_746
B1 H12A 3.2226 no . 3_767
B1 H12B 3.5834 no . 3_767
B1 H19 3.4083 no . 4_555
B9 H24A 3.4687 no . 4_564
B9 H24C 3.0503 no . 4_564
B9 H21 3.3573 no . 4_565
H1A C3 3.0188 no . 2_746
H1A C4 3.2998 no . 2_746
H1A C11 3.3115 no . 2_746
H1A C12 3.4261 no . 3_767
H1A C15 3.4907 no . 3_766
H1A H3 2.5211 no . 2_746
H1A H11A 2.6315 no . 2_746
H1A H12A 2.8906 no . 3_767
H1A H12B 3.0870 no . 3_767
H1A H15 3.0551 no . 3_766
H1B C11 3.5900 no . 2_746
H1B H3 3.0073 no . 2_746
H1B H11A 2.9552 no . 2_746
H1B H11B 3.5330 no . 2_746
H1B H19 3.4252 no . 4_555
H1B H20 3.3623 no . 4_555
H1C C11 3.5194 no . 3_767
H1C C12 3.3110 no . 3_767
H1C C19 3.3792 no . 4_555
H1C H3 2.8425 no . 2_746
H1C H11A 3.5359 no . 3_767
H1C H11B 3.1730 no . 3_767
H1C H12A 2.8892 no . 3_767
H1C H12B 3.1708 no . 3_767
H1C H19 2.5790 no . 4_555
H2 C12 3.4934 no . 4_564
H2 C14 3.0914 no . 3_766
H2 C15 3.0501 no . 3_766
H2 H11A 3.4482 no . 4_564
H2 H12A 3.4253 no . 3_767
H2 H12B 2.5772 no . 4_564
H2 H14 2.6096 no . 3_766
H2 H15 2.5191 no . 3_766
H3 C15 3.5995 no . 3_766
H3 C20 3.5374 no . 3_766
H3 B1 2.9517 no . 2_756
H3 H1A 2.5211 no . 2_756
H3 H1B 3.0073 no . 2_756
H3 H1C 2.8425 no . 2_756
H3 H12A 3.5762 no . 3_767
H3 H12B 2.8242 no . 4_564
H3 H15 2.9937 no . 3_766
H3 H19 3.3732 no . 3_766
H3 H20 2.9640 no . 3_766
H7 Fe1 3.3902 no . 1_556
H7 C15 2.9727 no . 1_556
H7 C16 3.0077 no . 1_556
H7 C20 2.9366 no . 1_556
H7 C21 3.0924 no . 1_556
H7 H9A 3.3255 no . 4_565
H7 H15 2.6093 no . 1_556
H7 H16 2.6745 no . 1_556
H7 H17 3.4173 no . 4_565
H7 H20 2.5051 no . 1_556
H7 H21 2.8139 no . 1_556
H8 C20 3.3046 no . 1_556
H8 C21 3.2710 no . 1_556
H8 H17 3.4323 no . 4_565
H8 H20 2.7950 no . 1_556
H8 H25A 3.5876 no . 3_667
H8 H21 2.7266 no . 1_556
H9A H7 3.3255 no . 4_564
H9A H16 2.8967 no . 4_565
H9A H24C 2.9275 no . 4_564
H9A H21 3.1080 no . 4_565
H9B C21 3.5591 no . 4_565
H9B C24 3.5711 no . 4_564
H9B H24A 3.1983 no . 4_564
H9B H24C 3.0257 no . 4_564
H9B H27A 3.4774 no . 2_656
H9B H21 2.7165 no . 4_565
H9C C24 3.1987 no . 4_564
H9C H24A 2.9457 no . 4_564
H9C H24B 3.5058 no . 4_564
H9C H24C 2.6863 no . 4_564
H11A C14 3.4722 no . 2_756
H11A B1 3.2313 no . 2_756
H11A H1A 2.6315 no . 2_756
H11A H1B 2.9552 no . 2_756
H11A H1C 3.5359 no . 3_767
H11A H2 3.4482 no . 4_565
H11A H14 2.6049 no . 2_756
H11A H19 3.1766 no . 2_756
H11B C5 3.0489 no . 3_767
H11B C6 3.1956 no . 3_767
H11B C7 3.3616 no . 3_767
H11B C8 3.4428 no . 3_767
H11B C9 3.3980 no . 3_767
H11B C10 3.1243 no . 3_767
H11B H1B 3.5330 no . 2_756
H11B H1C 3.1730 no . 3_767
H11B H19 3.5271 no . 2_756
H12A C1 3.0056 no . 3_767
H12A C2 2.9386 no . 3_767
H12A C3 3.0214 no . 3_767
H12A C4 3.0491 no . 3_767
H12A C5 3.0906 no . 3_767
H12A C10 3.1882 no . 3_767
H12A C15 3.5550 no . 1_556
H12A B1 3.2226 no . 3_767
H12A H1A 2.8906 no . 3_767
H12A H1C 2.8892 no . 3_767
H12A H2 3.4253 no . 3_767
H12A H3 3.5762 no . 3_767
H12A H15 2.6573 no . 1_556
H12B C2 2.8277 no . 4_565
H12B C3 2.9709 no . 4_565
H12B B1 3.5834 no . 3_767
H12B H1A 3.0870 no . 3_767
H12B H1C 3.1708 no . 3_767
H12B H2 2.5772 no . 4_565
H12B H3 2.8242 no . 4_565
H12B H15 3.2164 no . 1_556
H12B H16 3.5931 no . 1_556
H14 C2 3.4726 no . 3_766
H14 C11 3.5662 no . 2_746
H14 C14 2.9369 no . 3_766
H14 C15 3.2375 no . 3_766
H14 H2 2.6096 no . 3_766
H14 H11A 2.6049 no . 2_746
H14 H14 2.8563 no . 3_766
H14 H15 3.3839 no . 3_766
H15 C2 2.8119 no . 3_766
H15 C3 3.0454 no . 3_766
H15 C6 3.5458 no . 1_554
H15 C7 3.3077 no . 1_554
H15 C12 3.2373 no . 1_554
H15 H1A 3.0551 no . 3_766
H15 H2 2.5191 no . 3_766
H15 H3 2.9937 no . 3_766
H15 H7 2.6093 no . 1_554
H15 H12A 2.6573 no . 1_554
H15 H12B 3.2164 no . 1_554
H15 H14 3.3839 no . 3_766
H16 C1 3.1968 no . 4_564
H16 C2 3.4878 no . 4_564
H16 C3 3.5865 no . 4_564
H16 C4 3.3879 no . 4_564
H16 C5 2.9972 no . 4_564
H16 C7 3.5209 no . 1_554
H16 C9 3.3167 no . 4_564
H16 C10 2.8432 no . 4_564
H16 H7 2.6745 no . 1_554
H16 H9A 2.8967 no . 4_564
H16 H12B 3.5931 no . 1_554
H17 C6 3.3158 no . 4_564
H17 C7 3.0667 no . 4_564
H17 C8 3.0964 no . 4_564
H17 C9 3.4467 no . 4_564
H17 C24 3.2344 no . 4_564
H17 H7 3.4173 no . 4_564
H17 H8 3.4323 no . 4_564
H17 H24B 3.2078 no . 4_564
H17 H24C 2.4327 no . 4_564
H18 C28 3.5718 no . 4_554
H18 H28A 3.5456 no . 4_554
H18 H28B 2.7751 no . 4_554
H19 C28 3.3603 no . 4_554
H19 B1 3.4083 no . 4_554
H19 H1B 3.4252 no . 4_554
H19 H1C 2.5790 no . 4_554
H19 H3 3.3732 no . 3_766
H19 H11A 3.1766 no . 2_746
H19 H11B 3.5271 no . 2_746
H19 H26 3.0452 no . 4_554
H19 H28A 3.3842 no . 4_554
H19 H28B 2.7077 no . 4_554
H20 C7 2.9233 no . 1_554
H20 C8 3.0836 no . 1_554
H20 H1B 3.3623 no . 4_554
H20 H3 2.9640 no . 3_766
H20 H7 2.5051 no . 1_554
H20 H8 2.7950 no . 1_554
H20 H25C 3.3863 no . 3_666
H20 H28A 3.4218 no . 1_554
H23 C25 3.3575 no . 3_667
H23 H23 3.0956 no . 3_667
H23 H25A 2.9019 no . 3_667
H23 H25C 3.1268 no . 3_667
H23 H28C 2.8878 no . 3_667
H24A C28 3.3082 no . 3_667
H24A B9 3.4687 no . 4_565
H24A H9B 3.1983 no . 4_565
H24A H9C 2.9457 no . 4_565
H24A H27B 3.0701 no . 2_656
H24A H28B 3.1691 no . 3_667
H24A H28C 2.6715 no . 3_667
H24A H22 3.1966 no . 4_565
H24B C21 3.4389 no . 4_565
H24B C22 3.1381 no . 4_565
H24B C27 3.4099 no . 2_656
H24B H9C 3.5058 no . 4_565
H24B H17 3.2078 no . 4_565
H24B H27A 2.9624 no . 2_656
H24B H27B 3.0241 no . 2_656
H24B H21 3.1050 no . 4_565
H24B H22 2.4754 no . 4_565
H24C C17 3.2881 no . 4_565
H24C B9 3.0503 no . 4_565
H24C H9A 2.9275 no . 4_565
H24C H9B 3.0257 no . 4_565
H24C H9C 2.6863 no . 4_565
H24C H17 2.4327 no . 4_565
H24C H22 3.1775 no . 4_565
H25A C20 3.4518 no . 3_666
H25A C21 2.8341 no . 3_666
H25A C22 3.3365 no . 3_666
H25A H8 3.5876 no . 3_667
H25A H23 2.9019 no . 3_667
H25A H28C 3.5399 no . 3_667
H25A H21 2.6931 no . 3_666
H25A H22 3.5692 no . 3_666
H25B C20 3.5895 no . 3_666
H25B C21 3.3211 no . 3_666
H25B C22 3.3454 no . 3_666
H25B H27B 3.0351 no . 2_656
H25B H28B 3.4195 no . 2_656
H25C C20 3.3258 no . 3_666
H25C C21 3.3842 no . 3_666
H25C C28 3.0989 no . 3_667
H25C H20 3.3863 no . 3_666
H25C H23 3.1268 no . 3_667
H25C H27B 2.8401 no . 2_656
H25C H28A 2.7710 no . 3_667
H25C H28B 3.4198 no . 3_667
H25C H28C 2.6606 no . 3_667
H25C H21 3.5001 no . 3_666
H26 H19 3.0452 no . 4_555
H27A C21 3.2634 no . 3_666
H27A C22 3.0702 no . 3_666
H27A H9B 3.4774 no . 2_646
H27A H24B 2.9624 no . 2_646
H27A H21 3.0537 no . 3_666
H27A H22 2.6669 no . 3_666
H27B C24 3.4443 no . 2_646
H27B C25 3.3464 no . 2_646
H27B H24A 3.0701 no . 2_646
H27B H24B 3.0241 no . 2_646
H27B H25B 3.0351 no . 2_646
H27B H25C 2.8401 no . 2_646
H27C H22 3.2760 no . 3_666
H28A H18 3.5456 no . 4_555
H28A H19 3.3842 no . 4_555
H28A H20 3.4218 no . 1_556
H28A H25C 2.7710 no . 3_667
H28B C18 2.9016 no . 4_555
H28B C19 2.8620 no . 4_555
H28B H18 2.7751 no . 4_555
H28B H19 2.7077 no . 4_555
H28B H24A 3.1691 no . 3_667
H28B H25B 3.4195 no . 2_646
H28B H25C 3.4198 no . 3_667
H28C C23 3.3287 no . 3_667
H28C C24 3.3678 no . 3_667
H28C C25 3.3025 no . 3_667
H28C H23 2.8878 no . 3_667
H28C H24A 2.6715 no . 3_667
H28C H25A 3.5399 no . 3_667
H28C H25C 2.6606 no . 3_667
H21 C7 3.4237 no . 1_554
H21 C8 3.4023 no . 1_554
H21 C25 3.4249 no . 3_666
H21 B9 3.3573 no . 4_564
H21 H7 2.8139 no . 1_554
H21 H8 2.7266 no . 1_554
H21 H9A 3.1080 no . 4_564
H21 H9B 2.7165 no . 4_564
H21 H24B 3.1050 no . 4_564
H21 H25A 2.6931 no . 3_666
H21 H25C 3.5001 no . 3_666
H21 H27A 3.0537 no . 3_666
H22 C24 3.1060 no . 4_564
H22 C27 3.3415 no . 3_666
H22 H24A 3.1966 no . 4_564
H22 H24B 2.4754 no . 4_564
H22 H24C 3.1775 no . 4_564
H22 H25A 3.5692 no . 3_666
H22 H27A 2.6669 no . 3_666
H22 H27C 3.2760 no . 3_666

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1410482'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-18
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H32 B2 P2'
_chemical_formula_moiety         'C24 H32 B2 P2'
_chemical_formula_weight         404.08
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.3375(11)
_cell_length_b                   9.4724(14)
_cell_length_c                   16.108(2)
_cell_angle_alpha                101.8880(17)
_cell_angle_beta                 93.165(3)
_cell_angle_gamma                112.772(3)
_cell_volume                     1134.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432.00
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            14052
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4112
_reflns_number_gt                3591
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1014
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4112
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0586P)²+0.2600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
P1 P 0.30732(5) -0.21515(5) 0.23076(3) 0.02698(13) Uani 1 1 d . . . . .
P9 P 0.44403(5) 0.13371(5) 0.21352(3) 0.02710(13) Uani 1 1 d . . . . .
C1 C 0.3032(2) -0.11894(19) 0.34016(10) 0.0290(4) Uani 1 1 d . . . . .
C2 C 0.2699(2) -0.2077(2) 0.40034(11) 0.0368(4) Uani 1 1 d . . . . .
H2 H 0.2629 -0.3124 0.3839 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2458(3) -0.1511(2) 0.48508(11) 0.0426(5) Uani 1 1 d . . . . .
H3 H 0.2264 -0.2155 0.5248 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2510(2) -0.0031(2) 0.50849(10) 0.0357(4) Uani 1 1 d . . . . .
C5 C 0.2877(2) 0.0913(2) 0.44879(10) 0.0309(4) Uani 1 1 d . . . . .
C6 C 0.2838(2) 0.2393(2) 0.48249(11) 0.0362(4) Uani 1 1 d . . . . .
C7 C 0.3157(3) 0.3443(2) 0.43218(12) 0.0411(4) Uani 1 1 d . . . . .
H7 H 0.3094 0.4433 0.4523 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3580(2) 0.3027(2) 0.34995(11) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.3840 0.3777 0.3161 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3640(2) 0.15823(19) 0.31557(10) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.3207(2) 0.04168(19) 0.36475(10) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.2220(3) 0.0893(2) 0.59069(11) 0.0452(5) Uani 1 1 d . . . . .
H11A H 0.3108 0.1059 0.6393 0.054 Uiso 1 1 calc R U . . .
H11B H 0.1032 0.0327 0.6045 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2414(3) 0.2484(2) 0.57269(11) 0.0458(5) Uani 1 1 d . . . . .
H12A H 0.1307 0.2632 0.5772 0.055 Uiso 1 1 calc R U . . .
H12B H 0.3374 0.3375 0.6139 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0902(2) -0.26253(18) 0.17397(10) 0.0291(4) Uani 1 1 d . . . . .
C14 C -0.0499(2) -0.2576(2) 0.21591(12) 0.0355(4) Uani 1 1 d . . . . .
H14 H -0.0333 -0.2256 0.2768 0.043 Uiso 1 1 calc R U . . .
C15 C -0.2131(2) -0.2988(2) 0.16974(14) 0.0440(5) Uani 1 1 d . . . . .
H15 H -0.3074 -0.2940 0.1990 0.053 Uiso 1 1 calc R U . . .
C16 C -0.2394(3) -0.3470(2) 0.08136(14) 0.0466(5) Uani 1 1 d . . . . .
H16 H -0.3519 -0.3760 0.0499 0.056 Uiso 1 1 calc R U . . .
C17 C -0.1018(3) -0.3531(2) 0.03850(12) 0.0428(5) Uani 1 1 d . . . . .
H17 H -0.1197 -0.3858 -0.0224 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0618(2) -0.31170(19) 0.08445(11) 0.0345(4) Uani 1 1 d . . . . .
H18 H 0.1557 -0.3167 0.0548 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2992(2) 0.1624(2) 0.13315(11) 0.0341(4) Uani 1 1 d . . . . .
H19 H 0.3490 0.2779 0.1355 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3026(3) 0.0770(2) 0.04223(11) 0.0454(5) Uani 1 1 d . . . . .
H20A H 0.2493 -0.0374 0.0363 0.054 Uiso 1 1 calc R U . . .
H20B H 0.4246 0.1094 0.0313 0.054 Uiso 1 1 calc R U . . .
H20C H 0.2360 0.1041 0.0008 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1094(2) 0.1168(2) 0.15054(12) 0.0423(4) Uani 1 1 d . . . . .
H21A H 0.0439 0.1428 0.1080 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1088 0.1752 0.2082 0.051 Uiso 1 1 calc R U . . .
H21C H 0.0540 0.0031 0.1465 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6562(2) 0.3068(2) 0.22804(11) 0.0356(4) Uani 1 1 d . . . . .
H22 H 0.6307 0.4032 0.2361 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7441(3) 0.2952(2) 0.14748(13) 0.0466(5) Uani 1 1 d . . . . .
H23A H 0.7587 0.1955 0.1344 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8596 0.3839 0.1574 0.056 Uiso 1 1 calc R U . . .
H23C H 0.6703 0.2987 0.0991 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7790(3) 0.3265(2) 0.30743(14) 0.0509(5) Uani 1 1 d . . . . .
H24A H 0.8881 0.4209 0.3137 0.061 Uiso 1 1 calc R U . . .
H24B H 0.8063 0.2334 0.3012 0.061 Uiso 1 1 calc R U . . .
H24C H 0.7216 0.3377 0.3584 0.061 Uiso 1 1 calc R U . . .
B1 B 0.3298(3) -0.4126(2) 0.22344(14) 0.0350(4) Uani 1 1 d . . . . .
H1A H 0.3317 -0.4661 0.1563 0.037(5) Uiso 1 1 calc R . . . .
H1B H 0.4529 -0.3908 0.2629 0.057(6) Uiso 1 1 calc R . . . .
H1C H 0.2175 -0.4935 0.2470 0.038(5) Uiso 1 1 calc R . . . .
B9 B 0.4821(3) -0.0577(2) 0.18674(12) 0.0302(4) Uani 1 1 d . . . . .
H9A H 0.6147 -0.0352 0.2161 0.046(5) Uiso 1 1 calc R . . . .
H9B H 0.4712 -0.0996 0.1169 0.056(6) Uiso 1 1 calc R . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
P1 C1 1.8184(16) . ?
P1 C13 1.8256(17) . ?
P1 B9 1.9283(19) . ?
P1 B1 1.9316(19) . ?
P9 C9 1.8125(17) . ?
P9 C22 1.8500(17) . ?
P9 C19 1.8534(17) . ?
P9 B9 1.9266(19) . ?
C1 C2 1.381(2) . ?
C1 C10 1.438(2) . ?
C2 C3 1.415(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(2) . ?
C4 C11 1.516(2) . ?
C5 C6 1.409(2) . ?
C5 C10 1.417(2) . ?
C6 C7 1.367(3) . ?
C6 C12 1.507(2) . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(2) . ?
C11 C12 1.543(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.393(2) . ?
C13 C18 1.397(2) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.528(2) . ?
C19 C21 1.529(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(3) . ?
C22 C23 1.530(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 H1A 1.1000 . ?
B1 H1B 1.1000 . ?
B1 H1C 1.1000 . ?
B9 H9A 1.1000 . ?
B9 H9B 1.1000 . ?

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 P1 C13 104.25(7) . . ?
C1 P1 B9 106.33(8) . . ?
C13 P1 B9 108.93(8) . . ?
C1 P1 B1 112.21(8) . . ?
C13 P1 B1 107.07(8) . . ?
B9 P1 B1 117.28(9) . . ?
C9 P9 C22 105.02(8) . . ?
C9 P9 C19 108.19(8) . . ?
C22 P9 C19 104.31(8) . . ?
C9 P9 B9 110.95(8) . . ?
C22 P9 B9 109.68(8) . . ?
C19 P9 B9 117.78(8) . . ?
C2 C1 C10 118.96(15) . . ?
C2 C1 P1 118.29(13) . . ?
C10 C1 P1 122.60(12) . . ?
C1 C2 C3 123.61(17) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 118.68(16) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 118.93(16) . . ?
C3 C4 C11 132.24(16) . . ?
C5 C4 C11 108.82(16) . . ?
C6 C5 C4 111.65(15) . . ?
C6 C5 C10 124.28(15) . . ?
C4 C5 C10 124.06(16) . . ?
C7 C6 C5 118.81(16) . . ?
C7 C6 C12 131.98(17) . . ?
C5 C6 C12 109.21(16) . . ?
C6 C7 C8 118.64(17) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 123.60(17) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C8 C9 C10 119.09(15) . . ?
C8 C9 P9 117.31(13) . . ?
C10 C9 P9 123.41(12) . . ?
C5 C10 C9 115.38(14) . . ?
C5 C10 C1 115.55(14) . . ?
C9 C10 C1 129.06(15) . . ?
C4 C11 C12 105.06(15) . . ?
C4 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C6 C12 C11 105.25(15) . . ?
C6 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C6 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C18 118.57(16) . . ?
C14 C13 P1 123.01(13) . . ?
C18 C13 P1 118.37(13) . . ?
C15 C14 C13 120.61(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.26(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.99(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.95(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.62(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C21 110.24(15) . . ?
C20 C19 P9 111.36(12) . . ?
C21 C19 P9 114.38(12) . . ?
C20 C19 H19 106.8 . . ?
C21 C19 H19 106.8 . . ?
P9 C19 H19 106.8 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.06(16) . . ?
C24 C22 P9 112.06(12) . . ?
C23 C22 P9 110.34(12) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
P9 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P9 B9 P1 108.55(9) . . ?
P9 B9 H9A 110.0 . . ?
P1 B9 H9A 110.0 . . ?
P9 B9 H9B 110.0 . . ?
P1 B9 H9B 110.0 . . ?
H9A B9 H9B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 99.00(14) . . . . ?
B9 P1 C1 C2 -145.96(14) . . . . ?
B1 P1 C1 C2 -16.51(16) . . . . ?
C13 P1 C1 C10 -76.50(14) . . . . ?
B9 P1 C1 C10 38.53(15) . . . . ?
B1 P1 C1 C10 167.98(13) . . . . ?
C10 C1 C2 C3 2.2(3) . . . . ?
P1 C1 C2 C3 -173.43(14) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C2 C3 C4 C5 -2.7(3) . . . . ?
C2 C3 C4 C11 176.56(18) . . . . ?
C3 C4 C5 C6 178.58(16) . . . . ?
C11 C4 C5 C6 -0.85(19) . . . . ?
C3 C4 C5 C10 -0.2(3) . . . . ?
C11 C4 C5 C10 -179.65(15) . . . . ?
C4 C5 C6 C7 -179.58(16) . . . . ?
C10 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C12 0.09(19) . . . . ?
C10 C5 C6 C12 178.88(15) . . . . ?
C5 C6 C7 C8 -2.5(3) . . . . ?
C12 C6 C7 C8 177.90(18) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C7 C8 C9 P9 -173.50(15) . . . . ?
C22 P9 C9 C8 51.27(15) . . . . ?
C19 P9 C9 C8 -59.67(15) . . . . ?
B9 P9 C9 C8 169.70(13) . . . . ?
C22 P9 C9 C10 -123.67(14) . . . . ?
C19 P9 C9 C10 125.39(14) . . . . ?
B9 P9 C9 C10 -5.24(16) . . . . ?
C6 C5 C10 C9 4.4(2) . . . . ?
C4 C5 C10 C9 -176.98(15) . . . . ?
C6 C5 C10 C1 -174.62(15) . . . . ?
C4 C5 C10 C1 4.0(2) . . . . ?
C8 C9 C10 C5 -4.6(2) . . . . ?
P9 C9 C10 C5 170.21(12) . . . . ?
C8 C9 C10 C1 174.19(16) . . . . ?
P9 C9 C10 C1 -11.0(2) . . . . ?
C2 C1 C10 C5 -4.9(2) . . . . ?
P1 C1 C10 C5 170.62(12) . . . . ?
C2 C1 C10 C9 176.31(16) . . . . ?
P1 C1 C10 C9 -8.2(2) . . . . ?
C3 C4 C11 C12 -178.10(19) . . . . ?
C5 C4 C11 C12 1.23(19) . . . . ?
C7 C6 C12 C11 -179.71(19) . . . . ?
C5 C6 C12 C11 0.69(19) . . . . ?
C4 C11 C12 C6 -1.13(19) . . . . ?
C1 P1 C13 C14 -14.06(15) . . . . ?
B9 P1 C13 C14 -127.25(14) . . . . ?
B1 P1 C13 C14 105.01(15) . . . . ?
C1 P1 C13 C18 168.41(13) . . . . ?
B9 P1 C13 C18 55.22(14) . . . . ?
B1 P1 C13 C18 -72.52(14) . . . . ?
C18 C13 C14 C15 -0.7(2) . . . . ?
P1 C13 C14 C15 -178.23(13) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 0.6(2) . . . . ?
P1 C13 C18 C17 178.23(13) . . . . ?
C9 P9 C19 C20 -155.15(13) . . . . ?
C22 P9 C19 C20 93.43(14) . . . . ?
B9 P9 C19 C20 -28.39(16) . . . . ?
C9 P9 C19 C21 -29.35(15) . . . . ?
C22 P9 C19 C21 -140.78(13) . . . . ?
B9 P9 C19 C21 97.41(14) . . . . ?
C9 P9 C22 C24 52.20(15) . . . . ?
C19 P9 C22 C24 165.90(14) . . . . ?
B9 P9 C22 C24 -67.09(15) . . . . ?
C9 P9 C22 C23 176.51(12) . . . . ?
C19 P9 C22 C23 -69.79(14) . . . . ?
B9 P9 C22 C23 57.22(15) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1410483'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-08-03
_audit_creation_method           'by CrystalStructure 4.1'

_chemical_formula_sum            'C28 H36 B2 Fe P2'
_chemical_formula_moiety         'C28 H36 B2 Fe P2'
_chemical_formula_weight         512.01
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.409(5)
_cell_length_b                   11.059(3)
_cell_length_c                   16.712(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.651(5)
_cell_angle_gamma                90.0000
_cell_volume                     2588.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4626
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            34241
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_theta_max         25.569
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
    There is some high residual electron density near cp* rings, probably due to 
    unresoved disorder at low levels. 5 data collections were attempted and this 
    was present in all. The best  refinement is presented. This also leads to a 
    relatively high wR2 value, but there is no compromise on the conformaation 
    of the complex or atom identities.
;
_reflns_number_total             9417
_reflns_number_gt                8212
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2572
_refine_ls_number_restraints     13
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9417
_refine_ls_number_parameters     605
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0926P)²+29.0939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.35
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, S., Flack, H. D and Wagner, T., Acta Cryst. B69 (2013) 249-259.).
;
_refine_ls_abs_structure_Flack   0.042(11)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Fe1 Fe 0.90869(15) 0.37152(18) 0.90134(14) 0.0208(5) Uani 1 1 d . . . . .
Fe31 Fe 0.89613(14) 0.33526(17) 0.41807(13) 0.0170(5) Uani 1 1 d . . . . .
P1 P 0.7632(3) 0.4999(3) 0.9834(2) 0.0157(8) Uani 1 1 d . . . . .
P9 P 0.6130(3) 0.6883(3) 0.8561(2) 0.0173(8) Uani 1 1 d . . . . .
P31 P 0.7582(3) 0.5223(3) 0.4776(2) 0.0155(8) Uani 1 1 d . . . . .
P39 P 0.6121(3) 0.7106(4) 0.3625(2) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.7785(10) 0.6300(13) 1.0543(9) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.8357(11) 0.6100(13) 1.1455(10) 0.020(3) Uani 1 1 d . . . . .
H2 H 0.8551 0.5298 1.1651 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8648(11) 0.7043(15) 1.2078(10) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.9010 0.6865 1.2684 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8410(10) 0.8215(14) 1.1814(10) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.7821(10) 0.8434(13) 1.0913(9) 0.020(3) Uani 1 1 d . . . . .
C6 C 0.7614(11) 0.9688(13) 1.0751(11) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.7055(11) 1.0060(15) 0.9916(10) 0.027(4) Uani 1 1 d . . . . .
H7 H 0.6937 1.0896 0.9782 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6651(11) 0.9159(13) 0.9244(10) 0.022(3) Uani 1 1 d . . . . .
H8 H 0.6231 0.9405 0.8667 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6854(9) 0.7937(12) 0.9413(9) 0.014(3) Uani 1 1 d . . . . .
C10 C 0.7480(9) 0.7522(13) 1.0259(9) 0.015(3) Uani 1 1 d . . . . .
C11 C 0.8636(13) 0.9423(14) 1.2311(11) 0.031(4) Uani 1 1 d . . . . .
H11A H 0.8430 0.9413 1.2798 0.037 Uiso 1 1 calc R U . . .
H11B H 0.9329 0.9598 1.2555 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8068(13) 1.0362(15) 1.1613(11) 0.029(4) Uani 1 1 d . . . . .
H12A H 0.7572 1.0739 1.1763 0.035 Uiso 1 1 calc R U . . .
H12B H 0.8497 1.1004 1.1576 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8795(11) 0.4891(14) 0.9801(10) 0.024(3) Uani 1 1 d . . . . .
C14 C 0.9135(11) 0.5526(14) 0.9256(10) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.8792 0.6131 0.8841 0.028 Uiso 1 1 calc R U . . .
C15 C 1.0062(12) 0.5120(18) 0.9425(12) 0.036(4) Uani 1 1 d . . . . .
H15 H 1.0455 0.5414 0.9156 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0306(12) 0.4185(18) 1.0074(11) 0.035(4) Uani 1 1 d . . . . .
H16 H 1.0883 0.3735 1.0302 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9528(11) 0.4051(14) 1.0318(10) 0.024(3) Uani 1 1 d . . . . .
H17 H 0.9499 0.3505 1.0746 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7847(12) 0.2815(13) 0.8272(9) 0.022(3) Uani 1 1 d . . . . .
H18 H 0.7247 0.2933 0.8294 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8176(10) 0.3407(14) 0.7732(10) 0.024(3) Uani 1 1 d . . . . .
H19 H 0.7830 0.4004 0.7311 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9114(12) 0.2996(14) 0.7893(10) 0.026(3) Uani 1 1 d . . . . .
H20 H 0.9496 0.3256 0.7603 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9362(12) 0.2113(15) 0.8582(10) 0.030(4) Uani 1 1 d . . . . .
H21 H 0.9953 0.1695 0.8842 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8593(12) 0.1968(14) 0.8808(11) 0.028(4) Uani 1 1 d . . . . .
H22 H 0.8559 0.1420 0.9233 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5003(10) 0.6774(14) 0.8691(10) 0.021(3) Uani 1 1 d . . . . .
H23 H 0.4571 0.6230 0.8212 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5161(13) 0.6177(18) 0.9556(12) 0.035(4) Uani 1 1 d . . . . .
H24A H 0.5595 0.6674 1.0045 0.042 Uiso 1 1 calc R U . . .
H24B H 0.5442 0.5374 0.9585 0.042 Uiso 1 1 calc R U . . .
H24C H 0.4549 0.6097 0.9600 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4489(12) 0.7931(18) 0.8604(12) 0.036(4) Uani 1 1 d . . . . .
H25A H 0.3841 0.7769 0.8547 0.043 Uiso 1 1 calc R U . . .
H25B H 0.4458 0.8362 0.8080 0.043 Uiso 1 1 calc R U . . .
H25C H 0.4829 0.8429 0.9127 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5849(11) 0.7551(14) 0.7474(10) 0.022(3) Uani 1 1 d . . . . .
H26 H 0.5495 0.8321 0.7439 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5198(11) 0.6735(15) 0.6733(12) 0.029(4) Uani 1 1 d . . . . .
H27A H 0.4943 0.7190 0.6179 0.034 Uiso 1 1 calc R U . . .
H27B H 0.4669 0.6453 0.6864 0.034 Uiso 1 1 calc R U . . .
H27C H 0.5562 0.6039 0.6678 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6769(12) 0.7877(17) 0.7365(12) 0.035(4) Uani 1 1 d . . . . .
H28A H 0.7181 0.7163 0.7489 0.043 Uiso 1 1 calc R U . . .
H28B H 0.7107 0.8526 0.7776 0.043 Uiso 1 1 calc R U . . .
H28C H 0.6602 0.8148 0.6760 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7892(10) 0.6533(12) 0.5528(9) 0.016(3) Uani 1 1 d . . . . .
C32 C 0.8544(10) 0.6294(13) 0.6394(9) 0.017(3) Uani 1 1 d . . . . .
H32 H 0.8753 0.5484 0.6547 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8911(10) 0.7203(14) 0.7060(9) 0.019(3) Uani 1 1 d . . . . .
H33 H 0.9336 0.7002 0.7645 0.022 Uiso 1 1 calc R U . . .
C34 C 0.8629(10) 0.8379(14) 0.6824(9) 0.021(3) Uani 1 1 d . . . . .
C35 C 0.7944(10) 0.8632(14) 0.5957(9) 0.019(3) Uani 1 1 d . . . . .
C36 C 0.7705(10) 0.9885(13) 0.5839(10) 0.020(3) Uani 1 1 d . . . . .
C37 C 0.7034(12) 1.0264(14) 0.5043(11) 0.025(3) Uani 1 1 d . . . . .
H37 H 0.6865 1.1094 0.4942 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6595(11) 0.9390(14) 0.4371(10) 0.021(3) Uani 1 1 d . . . . .
H38 H 0.6116 0.9658 0.3825 0.025 Uiso 1 1 calc R U . . .
C39 C 0.6825(11) 0.8166(14) 0.4466(11) 0.024(3) Uani 1 1 d . . . . .
C40 C 0.7548(11) 0.7726(14) 0.5293(10) 0.020(3) Uani 1 1 d . . . . .
C41 C 0.8864(13) 0.9557(14) 0.7330(12) 0.031(4) Uani 1 1 d . . . . .
H41A H 0.9555 0.9733 0.7553 0.037 Uiso 1 1 calc R U . . .
H41B H 0.8691 0.9512 0.7837 0.037 Uiso 1 1 calc R U . . .
C42 C 0.8284(12) 1.0537(15) 0.6691(10) 0.026(3) Uani 1 1 d . U . . .
H42A H 0.7860 1.0954 0.6913 0.032 Uiso 1 1 calc R U . . .
H42B H 0.8711 1.1143 0.6604 0.032 Uiso 1 1 calc R U . . .
C43 C 0.8745(10) 0.4684(13) 0.4908(9) 0.018(3) Uani 1 1 d . . . . .
C44 C 0.9283(10) 0.5154(14) 0.4448(10) 0.021(3) Uani 1 1 d . . . . .
H44 H 0.9102 0.5808 0.4043 0.025 Uiso 1 1 calc R U . . .
C45 C 1.0147(11) 0.4444(14) 0.4715(10) 0.023(3) Uani 1 1 d . U . . .
H45 H 1.0632 0.4542 0.4509 0.028 Uiso 1 1 calc R U . . .
C46 C 1.0143(10) 0.3574(14) 0.5342(9) 0.023(3) Uani 1 1 d . . . . .
H46 H 1.0629 0.2992 0.5628 0.028 Uiso 1 1 calc R U . . .
C47 C 0.9284(10) 0.3721(14) 0.5469(9) 0.021(3) Uani 1 1 d . . . . .
H47 H 0.9104 0.3262 0.5856 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7659(10) 0.2568(13) 0.3440(9) 0.018(3) Uani 1 1 d . . . . .
H48 H 0.7082 0.2717 0.3500 0.022 Uiso 1 1 calc R U . . .
C49 C 0.8000(10) 0.3191(13) 0.2887(9) 0.019(3) Uani 1 1 d . . . . .
H49 H 0.7679 0.3827 0.2492 0.023 Uiso 1 1 calc R U . . .
C50 C 0.8899(12) 0.2704(14) 0.3022(9) 0.023(3) Uani 1 1 d . . . . .
H50 H 0.9289 0.2978 0.2744 0.028 Uiso 1 1 calc R U . . .
C51 C 0.9122(11) 0.1762(14) 0.3626(11) 0.027(4) Uani 1 1 d . . . . .
H51 H 0.9679 0.1272 0.3825 0.032 Uiso 1 1 calc R U . . .
C52 C 0.8362(11) 0.1670(14) 0.3890(11) 0.026(3) Uani 1 1 d . . . . .
H52 H 0.8325 0.1101 0.4301 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5183(10) 0.6681(16) 0.4000(13) 0.030(4) Uani 1 1 d . . . . .
H53 H 0.5522 0.6529 0.4648 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4668(14) 0.5499(18) 0.3591(15) 0.045(5) Uani 1 1 d . . . . .
H54A H 0.4161 0.5347 0.3787 0.054 Uiso 1 1 calc R U . . .
H54B H 0.5126 0.4829 0.3777 0.054 Uiso 1 1 calc R U . . .
H54C H 0.4389 0.5566 0.2948 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4492(14) 0.7683(18) 0.3894(15) 0.043(5) Uani 1 1 d . . . . .
H55A H 0.4295 0.8048 0.3310 0.052 Uiso 1 1 calc R U . . .
H55B H 0.4799 0.8298 0.4347 0.052 Uiso 1 1 calc R U . . .
H55C H 0.3931 0.7361 0.3956 0.052 Uiso 1 1 calc R U . . .
C56 C 0.5579(12) 0.7912(15) 0.2565(10) 0.026(3) Uani 1 1 d . . . . .
H56 H 0.5185 0.8588 0.2634 0.031 Uiso 1 1 calc R U . . .
C57 C 0.4914(14) 0.7086(18) 0.1828(12) 0.042(5) Uani 1 1 d . . . . .
H57A H 0.4666 0.7528 0.1269 0.050 Uiso 1 1 calc R U . . .
H57B H 0.4382 0.6827 0.1963 0.050 Uiso 1 1 calc R U . . .
H57C H 0.5270 0.6375 0.1781 0.050 Uiso 1 1 calc R U . . .
C58 C 0.6327(13) 0.8462(16) 0.2308(11) 0.035(4) Uani 1 1 d . . . . .
H58A H 0.6694 0.7815 0.2191 0.042 Uiso 1 1 calc R U . . .
H58B H 0.6759 0.8971 0.2789 0.042 Uiso 1 1 calc R U . . .
H58C H 0.6013 0.8955 0.1777 0.042 Uiso 1 1 calc R U . . .
B1 B 0.7371(16) 0.3540(17) 1.0341(12) 0.034(5) Uani 1 1 d . . . . .
H1A H 0.7912 0.3366 1.0903 0.040 Uiso 1 1 calc R U . . .
H1B H 0.7277 0.2861 0.9936 0.040 Uiso 1 1 calc R U . . .
H1C H 0.6793 0.3655 1.0440 0.040 Uiso 1 1 calc R U . . .
B9 B 0.6706(14) 0.5326(17) 0.8638(11) 0.027(4) Uani 1 1 d . . . . .
H9A H 0.7027 0.5296 0.8235 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6204 0.4695 0.8453 0.033 Uiso 1 1 calc R U . . .
B31 B 0.6919(14) 0.4041(16) 0.5177(12) 0.026(4) Uani 1 1 d . . . . .
H31A H 0.6543 0.3504 0.4688 0.031 Uiso 1 1 calc R U . . .
H31B H 0.6492 0.4458 0.5387 0.031 Uiso 1 1 calc R U . . .
H31C H 0.7386 0.3563 0.5657 0.031 Uiso 1 1 calc R U . . .
B39 B 0.6939(12) 0.5840(16) 0.3586(11) 0.021(3) Uani 1 1 d . . . . .
H39A H 0.7410 0.6152 0.3377 0.025 Uiso 1 1 calc R U . . .
H39B H 0.6562 0.5192 0.3182 0.025 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Fe1 C21 2.023(15) . ?
Fe1 C13 2.029(15) . ?
Fe1 C17 2.030(15) . ?
Fe1 C14 2.038(15) . ?
Fe1 C16 2.040(16) . ?
Fe1 C19 2.041(14) . ?
Fe1 C18 2.049(16) . ?
Fe1 C20 2.050(15) . ?
Fe1 C22 2.053(17) . ?
Fe1 C15 2.069(18) . ?
Fe31 C43 2.023(14) . ?
Fe31 C50 2.029(14) . ?
Fe31 C47 2.039(13) . ?
Fe31 C52 2.044(16) . ?
Fe31 C46 2.048(13) . ?
Fe31 C51 2.051(14) . ?
Fe31 C44 2.056(15) . ?
Fe31 C49 2.057(14) . ?
Fe31 C45 2.058(16) . ?
Fe31 C48 2.059(15) . ?
P1 C1 1.816(14) . ?
P1 C13 1.820(16) . ?
P1 B1 1.941(18) . ?
P1 B9 1.944(18) . ?
P9 C9 1.818(14) . ?
P9 C26 1.838(15) . ?
P9 C23 1.842(14) . ?
P9 B9 1.917(19) . ?
P31 C43 1.813(15) . ?
P31 C31 1.845(14) . ?
P31 B39 1.939(17) . ?
P31 B31 1.942(17) . ?
P39 C39 1.804(15) . ?
P39 C56 1.842(16) . ?
P39 C53 1.861(16) . ?
P39 B39 1.903(17) . ?
C1 C2 1.42(2) . ?
C1 C10 1.44(2) . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(2) . ?
C4 C11 1.53(2) . ?
C5 C10 1.42(2) . ?
C5 C6 1.42(2) . ?
C6 C7 1.36(2) . ?
C6 C12 1.51(2) . ?
C7 C8 1.43(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(19) . ?
C11 C12 1.53(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.41(2) . ?
C13 C17 1.44(2) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.43(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.37(2) . ?
C18 C22 1.46(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.43(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.44(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.48(2) . ?
C23 C24 1.51(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.52(2) . ?
C26 C28 1.55(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.40(2) . ?
C31 C40 1.41(2) . ?
C32 C33 1.43(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.42(2) . ?
C34 C41 1.51(2) . ?
C35 C36 1.43(2) . ?
C35 C40 1.43(2) . ?
C36 C37 1.37(2) . ?
C36 C42 1.51(2) . ?
C37 C38 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.45(2) . ?
C41 C42 1.52(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.43(2) . ?
C43 C44 1.44(2) . ?
C44 C45 1.45(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.42(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.44(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.42(2) . ?
C48 C52 1.43(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.41(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.39(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.42(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C55 1.49(2) . ?
C53 C54 1.53(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.52(2) . ?
C56 C57 1.53(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 0.9800 . ?
B9 H9A 0.9900 . ?
B9 H9B 0.9900 . ?
B31 H31A 0.9800 . ?
B31 H31B 0.9800 . ?
B31 H31C 0.9800 . ?
B39 H39A 0.9900 . ?
B39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Fe1 C13 158.1(7) . . ?
C21 Fe1 C17 121.1(6) . . ?
C13 Fe1 C17 41.5(6) . . ?
C21 Fe1 C14 159.3(7) . . ?
C13 Fe1 C14 40.6(7) . . ?
C17 Fe1 C14 68.8(6) . . ?
C21 Fe1 C16 106.2(7) . . ?
C13 Fe1 C16 69.3(6) . . ?
C17 Fe1 C16 41.0(7) . . ?
C14 Fe1 C16 68.5(7) . . ?
C21 Fe1 C19 68.6(6) . . ?
C13 Fe1 C19 123.1(6) . . ?
C17 Fe1 C19 159.0(6) . . ?
C14 Fe1 C19 109.0(6) . . ?
C16 Fe1 C19 159.3(7) . . ?
C21 Fe1 C18 68.9(7) . . ?
C13 Fe1 C18 107.5(6) . . ?
C17 Fe1 C18 123.3(7) . . ?
C14 Fe1 C18 123.0(6) . . ?
C16 Fe1 C18 159.6(7) . . ?
C19 Fe1 C18 39.2(6) . . ?
C21 Fe1 C20 41.2(6) . . ?
C13 Fe1 C20 159.2(6) . . ?
C17 Fe1 C20 157.9(6) . . ?
C14 Fe1 C20 123.3(6) . . ?
C16 Fe1 C20 122.0(7) . . ?
C19 Fe1 C20 40.9(6) . . ?
C18 Fe1 C20 68.2(6) . . ?
C21 Fe1 C22 40.0(7) . . ?
C13 Fe1 C22 123.0(7) . . ?
C17 Fe1 C22 106.6(7) . . ?
C14 Fe1 C22 159.7(6) . . ?
C16 Fe1 C22 121.9(7) . . ?
C19 Fe1 C22 67.8(6) . . ?
C18 Fe1 C22 41.8(6) . . ?
C20 Fe1 C22 68.3(7) . . ?
C21 Fe1 C15 123.0(8) . . ?
C13 Fe1 C15 68.3(7) . . ?
C17 Fe1 C15 68.5(7) . . ?
C14 Fe1 C15 40.1(7) . . ?
C16 Fe1 C15 40.7(8) . . ?
C19 Fe1 C15 124.1(7) . . ?
C18 Fe1 C15 158.5(7) . . ?
C20 Fe1 C15 107.9(7) . . ?
C22 Fe1 C15 158.4(7) . . ?
C43 Fe31 C50 151.2(6) . . ?
C43 Fe31 C47 41.3(6) . . ?
C50 Fe31 C47 166.4(6) . . ?
C43 Fe31 C52 129.3(6) . . ?
C50 Fe31 C52 67.3(7) . . ?
C47 Fe31 C52 108.6(7) . . ?
C43 Fe31 C46 69.4(6) . . ?
C50 Fe31 C46 128.0(7) . . ?
C47 Fe31 C46 41.1(6) . . ?
C52 Fe31 C46 117.9(6) . . ?
C43 Fe31 C51 167.6(7) . . ?
C50 Fe31 C51 39.9(7) . . ?
C47 Fe31 C51 128.8(7) . . ?
C52 Fe31 C51 40.5(7) . . ?
C46 Fe31 C51 107.7(6) . . ?
C43 Fe31 C44 41.4(6) . . ?
C50 Fe31 C44 117.4(6) . . ?
C47 Fe31 C44 69.3(6) . . ?
C52 Fe31 C44 167.9(6) . . ?
C46 Fe31 C44 68.9(6) . . ?
C51 Fe31 C44 150.0(7) . . ?
C43 Fe31 C49 117.9(6) . . ?
C50 Fe31 C49 40.5(6) . . ?
C47 Fe31 C49 151.5(6) . . ?
C52 Fe31 C49 67.4(6) . . ?
C46 Fe31 C49 166.6(6) . . ?
C51 Fe31 C49 67.7(6) . . ?
C44 Fe31 C49 108.4(6) . . ?
C43 Fe31 C45 69.6(6) . . ?
C50 Fe31 C45 107.6(7) . . ?
C47 Fe31 C45 69.1(6) . . ?
C52 Fe31 C45 150.3(6) . . ?
C46 Fe31 C45 40.6(6) . . ?
C51 Fe31 C45 116.5(6) . . ?
C44 Fe31 C45 41.2(6) . . ?
C49 Fe31 C45 128.9(6) . . ?
C43 Fe31 C48 107.7(6) . . ?
C50 Fe31 C48 68.4(6) . . ?
C47 Fe31 C48 117.8(6) . . ?
C52 Fe31 C48 40.8(6) . . ?
C46 Fe31 C48 151.4(6) . . ?
C51 Fe31 C48 68.8(6) . . ?
C44 Fe31 C48 128.7(6) . . ?
C49 Fe31 C48 40.3(6) . . ?
C45 Fe31 C48 167.1(6) . . ?
C1 P1 C13 102.2(7) . . ?
C1 P1 B1 111.6(7) . . ?
C13 P1 B1 110.1(9) . . ?
C1 P1 B9 111.3(7) . . ?
C13 P1 B9 106.9(8) . . ?
B1 P1 B9 114.0(9) . . ?
C9 P9 C26 109.4(7) . . ?
C9 P9 C23 104.5(7) . . ?
C26 P9 C23 107.3(7) . . ?
C9 P9 B9 114.1(7) . . ?
C26 P9 B9 109.8(7) . . ?
C23 P9 B9 111.4(8) . . ?
C43 P31 C31 102.3(6) . . ?
C43 P31 B39 107.3(7) . . ?
C31 P31 B39 107.4(7) . . ?
C43 P31 B31 111.8(8) . . ?
C31 P31 B31 108.6(7) . . ?
B39 P31 B31 118.2(8) . . ?
C39 P39 C56 108.6(7) . . ?
C39 P39 C53 101.6(8) . . ?
C56 P39 C53 110.0(8) . . ?
C39 P39 B39 108.3(7) . . ?
C56 P39 B39 111.4(8) . . ?
C53 P39 B39 116.4(8) . . ?
C2 C1 C10 118.0(13) . . ?
C2 C1 P1 115.5(10) . . ?
C10 C1 P1 126.1(11) . . ?
C3 C2 C1 122.7(13) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.2(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.1(13) . . ?
C3 C4 C11 132.8(14) . . ?
C5 C4 C11 109.0(13) . . ?
C10 C5 C4 124.4(13) . . ?
C10 C5 C6 124.4(13) . . ?
C4 C5 C6 111.2(13) . . ?
C7 C6 C5 119.1(14) . . ?
C7 C6 C12 132.2(14) . . ?
C5 C6 C12 108.7(14) . . ?
C6 C7 C8 118.3(14) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 121.9(14) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 121.4(13) . . ?
C8 C9 P9 116.8(11) . . ?
C10 C9 P9 121.0(10) . . ?
C9 C10 C5 114.7(13) . . ?
C9 C10 C1 128.7(13) . . ?
C5 C10 C1 116.5(12) . . ?
C12 C11 C4 104.4(13) . . ?
C12 C11 H11A 110.9 . . ?
C4 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C4 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C6 C12 C11 106.4(13) . . ?
C6 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C6 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C17 107.4(14) . . ?
C14 C13 P1 128.4(12) . . ?
C17 C13 P1 124.1(13) . . ?
C14 C13 Fe1 70.0(9) . . ?
C17 C13 Fe1 69.2(8) . . ?
P1 C13 Fe1 123.3(8) . . ?
C15 C14 C13 109.2(15) . . ?
C15 C14 Fe1 71.1(10) . . ?
C13 C14 Fe1 69.3(9) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Fe1 C14 H14 125.7 . . ?
C14 C15 C16 107.9(16) . . ?
C14 C15 Fe1 68.8(9) . . ?
C16 C15 Fe1 68.6(10) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe1 C15 H15 128.1 . . ?
C17 C16 C15 107.8(15) . . ?
C17 C16 Fe1 69.1(9) . . ?
C15 C16 Fe1 70.7(10) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 125.7 . . ?
C16 C17 C13 107.7(15) . . ?
C16 C17 Fe1 69.9(9) . . ?
C13 C17 Fe1 69.2(8) . . ?
C16 C17 H17 126.2 . . ?
C13 C17 H17 126.2 . . ?
Fe1 C17 H17 126.3 . . ?
C19 C18 C22 107.3(15) . . ?
C19 C18 Fe1 70.1(9) . . ?
C22 C18 Fe1 69.2(9) . . ?
C19 C18 H18 126.3 . . ?
C22 C18 H18 126.3 . . ?
Fe1 C18 H18 125.9 . . ?
C18 C19 C20 110.3(14) . . ?
C18 C19 Fe1 70.7(9) . . ?
C20 C19 Fe1 69.9(8) . . ?
C18 C19 H19 124.9 . . ?
C20 C19 H19 124.9 . . ?
Fe1 C19 H19 126.1 . . ?
C19 C20 C21 106.1(15) . . ?
C19 C20 Fe1 69.2(8) . . ?
C21 C20 Fe1 68.4(8) . . ?
C19 C20 H20 126.9 . . ?
C21 C20 H20 126.9 . . ?
Fe1 C20 H20 127.0 . . ?
C22 C21 C20 108.9(14) . . ?
C22 C21 Fe1 71.1(9) . . ?
C20 C21 Fe1 70.4(9) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 H21 125.6 . . ?
Fe1 C21 H21 124.5 . . ?
C21 C22 C18 107.4(15) . . ?
C21 C22 Fe1 68.8(10) . . ?
C18 C22 Fe1 69.0(9) . . ?
C21 C22 H22 126.3 . . ?
C18 C22 H22 126.3 . . ?
Fe1 C22 H22 127.4 . . ?
C25 C23 C24 109.7(14) . . ?
C25 C23 P9 115.0(11) . . ?
C24 C23 P9 110.9(11) . . ?
C25 C23 H23 106.9 . . ?
C24 C23 H23 106.9 . . ?
P9 C23 H23 106.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 111.6(13) . . ?
C27 C26 P9 111.7(11) . . ?
C28 C26 P9 111.1(11) . . ?
C27 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
P9 C26 H26 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C40 119.2(13) . . ?
C32 C31 P31 115.2(10) . . ?
C40 C31 P31 125.6(11) . . ?
C31 C32 C33 123.5(13) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C34 C33 C32 117.9(13) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C33 C34 C35 119.3(13) . . ?
C33 C34 C41 132.9(14) . . ?
C35 C34 C41 107.7(14) . . ?
C34 C35 C36 111.8(13) . . ?
C34 C35 C40 123.3(14) . . ?
C36 C35 C40 124.9(13) . . ?
C37 C36 C35 118.7(13) . . ?
C37 C36 C42 132.9(14) . . ?
C35 C36 C42 108.5(13) . . ?
C36 C37 C38 118.6(14) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 123.9(14) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 119.5(14) . . ?
C38 C39 P39 120.1(12) . . ?
C40 C39 P39 119.8(11) . . ?
C31 C40 C35 116.7(13) . . ?
C31 C40 C39 128.8(14) . . ?
C35 C40 C39 114.5(13) . . ?
C34 C41 C42 106.7(14) . . ?
C34 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
C34 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C36 C42 C41 105.3(13) . . ?
C36 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C36 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C47 C43 C44 108.2(13) . . ?
C47 C43 P31 126.7(11) . . ?
C44 C43 P31 125.1(11) . . ?
C47 C43 Fe31 69.9(8) . . ?
C44 C43 Fe31 70.5(8) . . ?
P31 C43 Fe31 124.6(8) . . ?
C43 C44 C45 107.4(14) . . ?
C43 C44 Fe31 68.1(8) . . ?
C45 C44 Fe31 69.5(9) . . ?
C43 C44 H44 126.3 . . ?
C45 C44 H44 126.3 . . ?
Fe31 C44 H44 127.7 . . ?
C46 C45 C44 107.9(14) . . ?
C46 C45 Fe31 69.3(8) . . ?
C44 C45 Fe31 69.3(9) . . ?
C46 C45 H45 126.0 . . ?
C44 C45 H45 126.0 . . ?
Fe31 C45 H45 126.8 . . ?
C45 C46 C47 108.6(13) . . ?
C45 C46 Fe31 70.0(8) . . ?
C47 C46 Fe31 69.1(8) . . ?
C45 C46 H46 125.7 . . ?
C47 C46 H46 125.7 . . ?
Fe31 C46 H46 126.8 . . ?
C43 C47 C46 107.8(13) . . ?
C43 C47 Fe31 68.8(8) . . ?
C46 C47 Fe31 69.8(7) . . ?
C43 C47 H47 126.1 . . ?
C46 C47 H47 126.1 . . ?
Fe31 C47 H47 126.9 . . ?
C49 C48 C52 106.0(13) . . ?
C49 C48 Fe31 69.8(8) . . ?
C52 C48 Fe31 69.0(9) . . ?
C49 C48 H48 127.0 . . ?
C52 C48 H48 127.0 . . ?
Fe31 C48 H48 125.8 . . ?
C50 C49 C48 108.4(13) . . ?
C50 C49 Fe31 68.7(8) . . ?
C48 C49 Fe31 69.9(8) . . ?
C50 C49 H49 125.8 . . ?
C48 C49 H49 125.8 . . ?
Fe31 C49 H49 127.1 . . ?
C51 C50 C49 109.3(14) . . ?
C51 C50 Fe31 70.9(8) . . ?
C49 C50 Fe31 70.8(8) . . ?
C51 C50 H50 125.4 . . ?
C49 C50 H50 125.4 . . ?
Fe31 C50 H50 124.5 . . ?
C50 C51 C52 107.1(14) . . ?
C50 C51 Fe31 69.2(8) . . ?
C52 C51 Fe31 69.5(9) . . ?
C50 C51 H51 126.5 . . ?
C52 C51 H51 126.5 . . ?
Fe31 C51 H51 126.4 . . ?
C51 C52 C48 109.2(14) . . ?
C51 C52 Fe31 70.0(9) . . ?
C48 C52 Fe31 70.1(8) . . ?
C51 C52 H52 125.4 . . ?
C48 C52 H52 125.4 . . ?
Fe31 C52 H52 126.0 . . ?
C55 C53 C54 111.7(14) . . ?
C55 C53 P39 112.8(13) . . ?
C54 C53 P39 113.2(13) . . ?
C55 C53 H53 106.2 . . ?
C54 C53 H53 106.2 . . ?
P39 C53 H53 106.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 110.1(15) . . ?
C58 C56 P39 111.9(11) . . ?
C57 C56 P39 111.5(12) . . ?
C58 C56 H56 107.7 . . ?
C57 C56 H56 107.7 . . ?
P39 C56 H56 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P9 B9 P1 110.9(9) . . ?
P9 B9 H9A 109.5 . . ?
P1 B9 H9A 109.5 . . ?
P9 B9 H9B 109.5 . . ?
P1 B9 H9B 109.5 . . ?
H9A B9 H9B 108.0 . . ?
P31 B31 H31A 109.5 . . ?
P31 B31 H31B 109.5 . . ?
H31A B31 H31B 109.5 . . ?
P31 B31 H31C 109.5 . . ?
H31A B31 H31C 109.5 . . ?
H31B B31 H31C 109.5 . . ?
P39 B39 P31 106.6(8) . . ?
P39 B39 H39A 110.4 . . ?
P31 B39 H39A 110.4 . . ?
P39 B39 H39B 110.4 . . ?
P31 B39 H39B 110.4 . . ?
H39A B39 H39B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 -73.8(13) . . . . ?
B1 P1 C1 C2 43.8(14) . . . . ?
B9 P1 C1 C2 172.4(12) . . . . ?
C13 P1 C1 C10 98.5(14) . . . . ?
B1 P1 C1 C10 -143.9(13) . . . . ?
B9 P1 C1 C10 -15.3(16) . . . . ?
C10 C1 C2 C3 -1(2) . . . . ?
P1 C1 C2 C3 171.7(12) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C2 C3 C4 C11 -177.8(17) . . . . ?
C3 C4 C5 C10 -2(2) . . . . ?
C11 C4 C5 C10 179.4(14) . . . . ?
C3 C4 C5 C6 178.1(14) . . . . ?
C11 C4 C5 C6 -0.8(18) . . . . ?
C10 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C7 179.9(14) . . . . ?
C10 C5 C6 C12 177.7(14) . . . . ?
C4 C5 C6 C12 -2.1(18) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C12 C6 C7 C8 -173.6(16) . . . . ?
C6 C7 C8 C9 -4(3) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 P9 169.2(12) . . . . ?
C26 P9 C9 C8 35.9(14) . . . . ?
C23 P9 C9 C8 -78.7(14) . . . . ?
B9 P9 C9 C8 159.4(13) . . . . ?
C26 P9 C9 C10 -154.3(12) . . . . ?
C23 P9 C9 C10 91.1(13) . . . . ?
B9 P9 C9 C10 -30.9(14) . . . . ?
C8 C9 C10 C5 4(2) . . . . ?
P9 C9 C10 C5 -165.4(10) . . . . ?
C8 C9 C10 C1 -178.5(15) . . . . ?
P9 C9 C10 C1 12(2) . . . . ?
C4 C5 C10 C9 176.2(13) . . . . ?
C6 C5 C10 C9 -4(2) . . . . ?
C4 C5 C10 C1 -2(2) . . . . ?
C6 C5 C10 C1 178.5(14) . . . . ?
C2 C1 C10 C9 -174.5(14) . . . . ?
P1 C1 C10 C9 13(2) . . . . ?
C2 C1 C10 C5 3(2) . . . . ?
P1 C1 C10 C5 -169.0(11) . . . . ?
C3 C4 C11 C12 -175.4(17) . . . . ?
C5 C4 C11 C12 3.2(18) . . . . ?
C7 C6 C12 C11 -178.3(18) . . . . ?
C5 C6 C12 C11 4.1(18) . . . . ?
C4 C11 C12 C6 -4.3(18) . . . . ?
C1 P1 C13 C14 -83.6(15) . . . . ?
B1 P1 C13 C14 157.8(14) . . . . ?
B9 P1 C13 C14 33.5(16) . . . . ?
C1 P1 C13 C17 100.3(13) . . . . ?
B1 P1 C13 C17 -18.3(15) . . . . ?
B9 P1 C13 C17 -142.7(13) . . . . ?
C1 P1 C13 Fe1 -173.6(9) . . . . ?
B1 P1 C13 Fe1 67.8(11) . . . . ?
B9 P1 C13 Fe1 -56.5(12) . . . . ?
C17 C13 C14 C15 -0.7(18) . . . . ?
P1 C13 C14 C15 -177.4(12) . . . . ?
Fe1 C13 C14 C15 -60.1(11) . . . . ?
C17 C13 C14 Fe1 59.4(10) . . . . ?
P1 C13 C14 Fe1 -117.2(13) . . . . ?
C13 C14 C15 C16 1.5(18) . . . . ?
Fe1 C14 C15 C16 -57.5(12) . . . . ?
C13 C14 C15 Fe1 59.1(11) . . . . ?
C14 C15 C16 C17 -1.7(18) . . . . ?
Fe1 C15 C16 C17 -59.4(11) . . . . ?
C14 C15 C16 Fe1 57.7(11) . . . . ?
C15 C16 C17 C13 1.2(18) . . . . ?
Fe1 C16 C17 C13 -59.1(11) . . . . ?
C15 C16 C17 Fe1 60.4(11) . . . . ?
C14 C13 C17 C16 -0.3(17) . . . . ?
P1 C13 C17 C16 176.5(11) . . . . ?
Fe1 C13 C17 C16 59.6(11) . . . . ?
C14 C13 C17 Fe1 -59.9(10) . . . . ?
P1 C13 C17 Fe1 116.9(12) . . . . ?
C22 C18 C19 C20 -0.6(17) . . . . ?
Fe1 C18 C19 C20 58.9(10) . . . . ?
C22 C18 C19 Fe1 -59.4(10) . . . . ?
C18 C19 C20 C21 -0.7(17) . . . . ?
Fe1 C19 C20 C21 58.7(10) . . . . ?
C18 C19 C20 Fe1 -59.4(11) . . . . ?
C19 C20 C21 C22 1.8(17) . . . . ?
Fe1 C20 C21 C22 61.0(11) . . . . ?
C19 C20 C21 Fe1 -59.2(10) . . . . ?
C20 C21 C22 C18 -2.1(17) . . . . ?
Fe1 C21 C22 C18 58.4(10) . . . . ?
C20 C21 C22 Fe1 -60.5(11) . . . . ?
C19 C18 C22 C21 1.7(17) . . . . ?
Fe1 C18 C22 C21 -58.3(11) . . . . ?
C19 C18 C22 Fe1 60.0(10) . . . . ?
C9 P9 C23 C25 58.7(13) . . . . ?
C26 P9 C23 C25 -57.4(13) . . . . ?
B9 P9 C23 C25 -177.6(12) . . . . ?
C9 P9 C23 C24 -66.5(13) . . . . ?
C26 P9 C23 C24 177.4(12) . . . . ?
B9 P9 C23 C24 57.1(14) . . . . ?
C9 P9 C26 C27 -177.0(11) . . . . ?
C23 P9 C26 C27 -64.1(12) . . . . ?
B9 P9 C26 C27 57.2(13) . . . . ?
C9 P9 C26 C28 57.7(13) . . . . ?
C23 P9 C26 C28 170.6(11) . . . . ?
B9 P9 C26 C28 -68.2(14) . . . . ?
C43 P31 C31 C32 -53.6(12) . . . . ?
B39 P31 C31 C32 -166.3(11) . . . . ?
B31 P31 C31 C32 64.8(13) . . . . ?
C43 P31 C31 C40 124.8(13) . . . . ?
B39 P31 C31 C40 12.1(15) . . . . ?
B31 P31 C31 C40 -116.8(14) . . . . ?
C40 C31 C32 C33 -2(2) . . . . ?
P31 C31 C32 C33 176.5(11) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C32 C33 C34 C41 -179.6(16) . . . . ?
C33 C34 C35 C36 177.5(13) . . . . ?
C41 C34 C35 C36 0.4(17) . . . . ?
C33 C34 C35 C40 -2(2) . . . . ?
C41 C34 C35 C40 -179.4(13) . . . . ?
C34 C35 C36 C37 -178.3(13) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 C42 0.9(17) . . . . ?
C40 C35 C36 C42 -179.4(13) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C42 C36 C37 C38 -178.1(16) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C37 C38 C39 P39 172.1(12) . . . . ?
C56 P39 C39 C38 26.8(16) . . . . ?
C53 P39 C39 C38 -89.1(15) . . . . ?
B39 P39 C39 C38 147.9(14) . . . . ?
C56 P39 C39 C40 -161.5(12) . . . . ?
C53 P39 C39 C40 82.6(13) . . . . ?
B39 P39 C39 C40 -40.5(14) . . . . ?
C32 C31 C40 C35 4(2) . . . . ?
P31 C31 C40 C35 -174.5(10) . . . . ?
C32 C31 C40 C39 -174.9(14) . . . . ?
P31 C31 C40 C39 7(2) . . . . ?
C34 C35 C40 C31 -2(2) . . . . ?
C36 C35 C40 C31 178.5(14) . . . . ?
C34 C35 C40 C39 177.1(13) . . . . ?
C36 C35 C40 C39 -3(2) . . . . ?
C38 C39 C40 C31 -179.6(15) . . . . ?
P39 C39 C40 C31 9(2) . . . . ?
C38 C39 C40 C35 2(2) . . . . ?
P39 C39 C40 C35 -170.1(10) . . . . ?
C33 C34 C41 C42 -178.0(16) . . . . ?
C35 C34 C41 C42 -1.4(17) . . . . ?
C37 C36 C42 C41 177.3(17) . . . . ?
C35 C36 C42 C41 -1.7(17) . . . . ?
C34 C41 C42 C36 1.9(17) . . . . ?
C31 P31 C43 C47 97.0(13) . . . . ?
B39 P31 C43 C47 -150.2(13) . . . . ?
B31 P31 C43 C47 -19.0(15) . . . . ?
C31 P31 C43 C44 -83.8(13) . . . . ?
B39 P31 C43 C44 29.0(14) . . . . ?
B31 P31 C43 C44 160.1(12) . . . . ?
C31 P31 C43 Fe31 -173.3(8) . . . . ?
B39 P31 C43 Fe31 -60.5(11) . . . . ?
B31 P31 C43 Fe31 70.7(11) . . . . ?
C47 C43 C44 C45 1.5(16) . . . . ?
P31 C43 C44 C45 -177.7(11) . . . . ?
Fe31 C43 C44 C45 -58.5(10) . . . . ?
C47 C43 C44 Fe31 60.0(10) . . . . ?
P31 C43 C44 Fe31 -119.2(11) . . . . ?
C43 C44 C45 C46 -1.2(16) . . . . ?
Fe31 C44 C45 C46 -58.8(10) . . . . ?
C43 C44 C45 Fe31 57.7(10) . . . . ?
C44 C45 C46 C47 0.3(16) . . . . ?
Fe31 C45 C46 C47 -58.5(10) . . . . ?
C44 C45 C46 Fe31 58.8(10) . . . . ?
C44 C43 C47 C46 -1.3(16) . . . . ?
P31 C43 C47 C46 177.9(11) . . . . ?
Fe31 C43 C47 C46 59.1(10) . . . . ?
C44 C43 C47 Fe31 -60.4(10) . . . . ?
P31 C43 C47 Fe31 118.8(12) . . . . ?
C45 C46 C47 C43 0.6(16) . . . . ?
Fe31 C46 C47 C43 -58.4(10) . . . . ?
C45 C46 C47 Fe31 59.1(10) . . . . ?
C52 C48 C49 C50 -1.8(16) . . . . ?
Fe31 C48 C49 C50 58.1(10) . . . . ?
C52 C48 C49 Fe31 -59.8(10) . . . . ?
C48 C49 C50 C51 1.9(17) . . . . ?
Fe31 C49 C50 C51 60.7(10) . . . . ?
C48 C49 C50 Fe31 -58.8(10) . . . . ?
C49 C50 C51 C52 -1.2(17) . . . . ?
Fe31 C50 C51 C52 59.4(10) . . . . ?
C49 C50 C51 Fe31 -60.7(10) . . . . ?
C50 C51 C52 C48 0.1(17) . . . . ?
Fe31 C51 C52 C48 59.4(11) . . . . ?
C50 C51 C52 Fe31 -59.3(10) . . . . ?
C49 C48 C52 C51 1.0(17) . . . . ?
Fe31 C48 C52 C51 -59.3(11) . . . . ?
C49 C48 C52 Fe31 60.3(10) . . . . ?
C39 P39 C53 C55 70.6(15) . . . . ?
C56 P39 C53 C55 -44.3(16) . . . . ?
B39 P39 C53 C55 -172.1(13) . . . . ?
C39 P39 C53 C54 -161.4(14) . . . . ?
C56 P39 C53 C54 83.7(15) . . . . ?
B39 P39 C53 C54 -44.1(16) . . . . ?
C39 P39 C56 C58 60.0(13) . . . . ?
C53 P39 C56 C58 170.3(11) . . . . ?
B39 P39 C56 C58 -59.1(14) . . . . ?
C39 P39 C56 C57 -176.1(13) . . . . ?
C53 P39 C56 C57 -65.8(15) . . . . ?
B39 P39 C56 C57 64.8(15) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1410484'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-18
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H28 B2 P2'
_chemical_formula_moiety         'C18 H28 B2 P2'
_chemical_formula_weight         327.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.0458(16)
_cell_length_b                   18.841(2)
_cell_length_c                   14.4671(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.176(3)
_cell_angle_gamma                90.0000
_cell_volume                     3768.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9023
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.982

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            45236
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6914
_reflns_number_gt                5336
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0979
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     423
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0593P)²+0.4124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
P1 P 0.96593(3) 0.44933(2) 0.81366(3) 0.02841(13) Uani 1 1 d D . . . .
H1 H 0.8838(11) 0.4509(10) 0.8428(13) 0.045(5) Uiso 1 1 d D . . . .
P9 P 0.98334(3) 0.61450(2) 0.81492(3) 0.02454(12) Uani 1 1 d . . . . .
P21 P 0.53418(3) 0.42758(2) 0.19578(3) 0.02996(13) Uani 1 1 d D . . . .
H21 H 0.6167(11) 0.4268(10) 0.1665(13) 0.050(6) Uiso 1 1 d D . . . .
P29 P 0.51445(3) 0.59176(2) 0.17591(3) 0.02412(12) Uani 1 1 d . . . . .
C1 C 0.92883(12) 0.46617(9) 0.68859(12) 0.0257(4) Uani 1 1 d . . . . .
C2 C 0.90886(13) 0.40755(9) 0.63071(13) 0.0319(4) Uani 1 1 d . . . . .
H2 H 0.9157 0.3619 0.6590 0.038 Uiso 1 1 calc R U . . .
C3 C 0.87921(13) 0.41121(9) 0.53285(13) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.8665 0.3693 0.4963 0.040 Uiso 1 1 calc R U . . .
C4 C 0.86920(12) 0.47656(9) 0.49177(12) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.88921(11) 0.53720(9) 0.54851(11) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.87471(12) 0.59962(9) 0.49411(11) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.89304(13) 0.66363(9) 0.53827(12) 0.0319(4) Uani 1 1 d . . . . .
H7 H 0.8840 0.7067 0.5037 0.038 Uiso 1 1 calc R U . . .
C8 C 0.92556(12) 0.66432(9) 0.63576(12) 0.0303(4) Uani 1 1 d . . . . .
H8 H 0.9392 0.7089 0.6658 0.036 Uiso 1 1 calc R U . . .
C9 C 0.93888(12) 0.60380(8) 0.69056(11) 0.0243(4) Uani 1 1 d . . . . .
C10 C 0.92012(11) 0.53557(8) 0.64680(11) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.83914(13) 0.49864(10) 0.39071(12) 0.0316(4) Uani 1 1 d . . . . .
H11A H 0.7738 0.4804 0.3647 0.038 Uiso 1 1 calc R U . . .
H11B H 0.8854 0.4806 0.3520 0.038 Uiso 1 1 calc R U . . .
C12 C 0.83960(13) 0.58060(10) 0.39297(11) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.8836 0.5998 0.3527 0.038 Uiso 1 1 calc R U . . .
H12B H 0.7738 0.5996 0.3709 0.038 Uiso 1 1 calc R U . . .
C13 C 1.07257(13) 0.68693(9) 0.82820(12) 0.0338(4) Uani 1 1 d . . . . .
H13 H 1.0387 0.7312 0.8024 0.041 Uiso 1 1 calc R U . . .
C14 C 1.11209(16) 0.69901(12) 0.93239(14) 0.0527(6) Uani 1 1 d . . . . .
H14A H 1.1597 0.7376 0.9393 0.063 Uiso 1 1 calc R U . . .
H14B H 1.1431 0.6554 0.9599 0.063 Uiso 1 1 calc R U . . .
H14C H 1.0589 0.7118 0.9648 0.063 Uiso 1 1 calc R U . . .
C15 C 1.15391(15) 0.67222(12) 0.77383(16) 0.0530(6) Uani 1 1 d . . . . .
H15A H 1.1880 0.6288 0.7978 0.064 Uiso 1 1 calc R U . . .
H15B H 1.1993 0.7122 0.7816 0.064 Uiso 1 1 calc R U . . .
H15C H 1.1268 0.6662 0.7071 0.064 Uiso 1 1 calc R U . . .
C16 C 0.88287(12) 0.64670(9) 0.86957(12) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.9113 0.6605 0.9354 0.036 Uiso 1 1 calc R U . . .
C17 C 0.83318(14) 0.71250(10) 0.82260(13) 0.0402(5) Uani 1 1 d . . . . .
H17A H 0.7861 0.7302 0.8596 0.048 Uiso 1 1 calc R U . . .
H17B H 0.7999 0.7004 0.7592 0.048 Uiso 1 1 calc R U . . .
H17C H 0.8816 0.7493 0.8187 0.048 Uiso 1 1 calc R U . . .
C18 C 0.80856(14) 0.58854(11) 0.87642(15) 0.0438(5) Uani 1 1 d . . . . .
H18A H 0.7838 0.5697 0.8136 0.053 Uiso 1 1 calc R U . . .
H18B H 0.7549 0.6084 0.9032 0.053 Uiso 1 1 calc R U . . .
H18C H 0.8393 0.5502 0.9169 0.053 Uiso 1 1 calc R U . . .
C21 C 0.57232(12) 0.45179(9) 0.31862(12) 0.0263(4) Uani 1 1 d . . . . .
C22 C 0.59265(13) 0.39681(9) 0.38265(13) 0.0349(4) Uani 1 1 d . . . . .
H22 H 0.5860 0.3495 0.3597 0.042 Uiso 1 1 calc R U . . .
C23 C 0.62256(13) 0.40701(10) 0.47958(14) 0.0374(5) Uani 1 1 d . . . . .
H23 H 0.6355 0.3676 0.5208 0.045 Uiso 1 1 calc R U . . .
C24 C 0.63254(12) 0.47450(10) 0.51310(12) 0.0294(4) Uani 1 1 d . . . . .
C25 C 0.61200(11) 0.53132(9) 0.44960(12) 0.0255(4) Uani 1 1 d . . . . .
C26 C 0.62631(12) 0.59721(9) 0.49626(12) 0.0280(4) Uani 1 1 d . . . . .
C27 C 0.60817(13) 0.65809(10) 0.44532(12) 0.0325(4) Uani 1 1 d . . . . .
H27 H 0.6177 0.7032 0.4748 0.039 Uiso 1 1 calc R U . . .
C28 C 0.57510(12) 0.65247(9) 0.34824(12) 0.0298(4) Uani 1 1 d . . . . .
H28 H 0.5615 0.6951 0.3132 0.036 Uiso 1 1 calc R U . . .
C29 C 0.56118(12) 0.58880(8) 0.30054(11) 0.0238(4) Uani 1 1 d . . . . .
C30 C 0.58042(11) 0.52359(8) 0.35203(11) 0.0234(4) Uani 1 1 d . . . . .
C31 C 0.66255(13) 0.50360(11) 0.61092(12) 0.0349(4) Uani 1 1 d . . . . .
H31A H 0.7281 0.4868 0.6389 0.042 Uiso 1 1 calc R U . . .
H31B H 0.6166 0.4886 0.6518 0.042 Uiso 1 1 calc R U . . .
C32 C 0.66147(13) 0.58478(10) 0.59945(11) 0.0347(4) Uani 1 1 d . . . . .
H32A H 0.6172 0.6069 0.6373 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7271 0.6047 0.6193 0.042 Uiso 1 1 calc R U . . .
C33 C 0.61305(12) 0.61856(9) 0.11502(12) 0.0293(4) Uani 1 1 d . . . . .
H33 H 0.5852 0.6209 0.0465 0.035 Uiso 1 1 calc R U . . .
C34 C 0.69454(13) 0.56404(10) 0.12644(13) 0.0378(4) Uani 1 1 d . . . . .
H34A H 0.7182 0.5556 0.1934 0.045 Uiso 1 1 calc R U . . .
H34B H 0.7475 0.5820 0.0971 0.045 Uiso 1 1 calc R U . . .
H34C H 0.6702 0.5195 0.0962 0.045 Uiso 1 1 calc R U . . .
C35 C 0.65385(15) 0.69208(10) 0.14365(14) 0.0452(5) Uani 1 1 d . . . . .
H35A H 0.7023 0.7048 0.1054 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6840 0.6916 0.2101 0.054 Uiso 1 1 calc R U . . .
H35C H 0.6014 0.7270 0.1338 0.054 Uiso 1 1 calc R U . . .
C36 C 0.42471(13) 0.66354(10) 0.15613(12) 0.0334(4) Uani 1 1 d . . . . .
H36 H 0.4583 0.7089 0.1779 0.040 Uiso 1 1 calc R U . . .
C37 C 0.38527(16) 0.67044(13) 0.05106(14) 0.0550(6) Uani 1 1 d . . . . .
H37A H 0.3362 0.7080 0.0408 0.066 Uiso 1 1 calc R U . . .
H37B H 0.3561 0.6253 0.0271 0.066 Uiso 1 1 calc R U . . .
H37C H 0.4382 0.6824 0.0179 0.066 Uiso 1 1 calc R U . . .
C38 C 0.34319(14) 0.65237(12) 0.21153(15) 0.0493(5) Uani 1 1 d . . . . .
H38A H 0.3090 0.6082 0.1912 0.059 Uiso 1 1 calc R U . . .
H38B H 0.2979 0.6923 0.2004 0.059 Uiso 1 1 calc R U . . .
H38C H 0.3702 0.6494 0.2787 0.059 Uiso 1 1 calc R U . . .
B1 B 1.01896(18) 0.35490(11) 0.83783(15) 0.0407(5) Uani 1 1 d . . . . .
H1A H 1.0404 0.3470 0.9140 0.059(6) Uiso 1 1 calc R . . . .
H1B H 0.9640 0.3153 0.8093 0.078(8) Uiso 1 1 calc R . . . .
H1C H 1.0826 0.3487 0.8039 0.062(6) Uiso 1 1 calc R . . . .
B9 B 1.04275(15) 0.52869(10) 0.86649(14) 0.0307(5) Uani 1 1 d . . . . .
H9A H 1.0484 0.5289 0.9433 0.052(6) Uiso 1 1 calc R . . . .
H9B H 1.1161 0.5244 0.8502 0.045(6) Uiso 1 1 calc R . . . .
B21 B 0.48278(18) 0.33245(11) 0.18073(16) 0.0402(5) Uani 1 1 d . . . . .
H21A H 0.4609 0.3206 0.1055 0.051(6) Uiso 1 1 calc R . . . .
H21B H 0.5386 0.2944 0.2124 0.066(7) Uiso 1 1 calc R . . . .
H21C H 0.4196 0.3281 0.2157 0.072(7) Uiso 1 1 calc R . . . .
B29 B 0.45509(15) 0.50304(10) 0.13611(14) 0.0309(5) Uani 1 1 d . . . . .
H29A H 0.4471 0.4981 0.0594 0.055(6) Uiso 1 1 calc R . . . .
H29B H 0.3827 0.5002 0.1551 0.051(6) Uiso 1 1 calc R . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
P1 C1 1.8202(17) . ?
P1 B9 1.922(2) . ?
P1 B1 1.937(2) . ?
P1 H1 1.297(14) . ?
P9 C9 1.8085(16) . ?
P9 C16 1.8381(17) . ?
P9 C13 1.8399(18) . ?
P9 B9 1.910(2) . ?
P21 C21 1.8212(18) . ?
P21 B29 1.914(2) . ?
P21 B21 1.930(2) . ?
P21 H21 1.302(14) . ?
P29 C29 1.8074(16) . ?
P29 C36 1.8363(17) . ?
P29 C33 1.8385(17) . ?
P29 B29 1.911(2) . ?
C1 C2 1.384(2) . ?
C1 C10 1.437(2) . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(2) . ?
C4 C11 1.507(2) . ?
C5 C6 1.410(2) . ?
C5 C10 1.412(2) . ?
C6 C7 1.368(2) . ?
C6 C12 1.503(2) . ?
C7 C8 1.404(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(2) . ?
C11 C12 1.545(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.523(3) . ?
C13 C14 1.529(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.523(2) . ?
C16 C18 1.529(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.385(2) . ?
C21 C30 1.434(2) . ?
C22 C23 1.404(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(2) . ?
C24 C31 1.507(2) . ?
C25 C30 1.410(2) . ?
C25 C26 1.410(2) . ?
C26 C27 1.363(2) . ?
C26 C32 1.506(2) . ?
C27 C28 1.403(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.438(2) . ?
C31 C32 1.538(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(2) . ?
C33 C35 1.528(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.524(3) . ?
C36 C37 1.529(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B1 H1A 1.1000 . ?
B1 H1B 1.1000 . ?
B1 H1C 1.1000 . ?
B9 H9A 1.1000 . ?
B9 H9B 1.1000 . ?
B21 H21A 1.1000 . ?
B21 H21B 1.1000 . ?
B21 H21C 1.1000 . ?
B29 H29A 1.1000 . ?
B29 H29B 1.1000 . ?

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 P1 B9 107.57(8) . . ?
C1 P1 B1 111.90(8) . . ?
B9 P1 B1 118.16(10) . . ?
C1 P1 H1 101.8(8) . . ?
B9 P1 H1 108.8(8) . . ?
B1 P1 H1 107.4(9) . . ?
C9 P9 C16 107.96(8) . . ?
C9 P9 C13 107.20(8) . . ?
C16 P9 C13 105.71(8) . . ?
C9 P9 B9 110.15(8) . . ?
C16 P9 B9 115.28(9) . . ?
C13 P9 B9 110.16(9) . . ?
C21 P21 B29 107.54(8) . . ?
C21 P21 B21 112.48(9) . . ?
B29 P21 B21 117.60(10) . . ?
C21 P21 H21 101.2(8) . . ?
B29 P21 H21 109.9(9) . . ?
B21 P21 H21 106.9(9) . . ?
C29 P29 C36 107.25(8) . . ?
C29 P29 C33 108.36(8) . . ?
C36 P29 C33 106.11(8) . . ?
C29 P29 B29 109.62(8) . . ?
C36 P29 B29 110.26(9) . . ?
C33 P29 B29 114.92(9) . . ?
C2 C1 C10 118.59(15) . . ?
C2 C1 P1 117.00(13) . . ?
C10 C1 P1 124.40(12) . . ?
C1 C2 C3 124.23(16) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C4 C3 C2 118.22(16) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.00(16) . . ?
C3 C4 C11 131.43(16) . . ?
C5 C4 C11 109.57(15) . . ?
C4 C5 C6 110.97(15) . . ?
C4 C5 C10 124.37(15) . . ?
C6 C5 C10 124.66(15) . . ?
C7 C6 C5 118.57(15) . . ?
C7 C6 C12 131.87(16) . . ?
C5 C6 C12 109.56(15) . . ?
C6 C7 C8 118.59(16) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 123.74(16) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C9 C10 119.32(15) . . ?
C8 C9 P9 117.80(12) . . ?
C10 C9 P9 122.85(12) . . ?
C5 C10 C9 115.10(14) . . ?
C5 C10 C1 115.58(14) . . ?
C9 C10 C1 129.32(15) . . ?
C4 C11 C12 104.84(13) . . ?
C4 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C4 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C6 C12 C11 104.98(14) . . ?
C6 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C6 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C15 C13 C14 111.20(17) . . ?
C15 C13 P9 111.74(13) . . ?
C14 C13 P9 109.59(13) . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
P9 C13 H13 108.1 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.38(15) . . ?
C17 C16 P9 113.77(12) . . ?
C18 C16 P9 112.09(12) . . ?
C17 C16 H16 106.7 . . ?
C18 C16 H16 106.7 . . ?
P9 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C30 119.02(16) . . ?
C22 C21 P21 117.10(13) . . ?
C30 C21 P21 123.86(12) . . ?
C21 C22 C23 123.74(17) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C22 118.56(16) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.85(16) . . ?
C23 C24 C31 132.03(17) . . ?
C25 C24 C31 109.12(16) . . ?
C24 C25 C30 124.54(16) . . ?
C24 C25 C26 111.20(15) . . ?
C30 C25 C26 124.25(15) . . ?
C27 C26 C25 119.00(15) . . ?
C27 C26 C32 131.63(16) . . ?
C25 C26 C32 109.38(15) . . ?
C26 C27 C28 118.36(16) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 123.95(16) . . ?
C29 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
C28 C29 C30 119.12(15) . . ?
C28 C29 P29 117.79(12) . . ?
C30 C29 P29 123.04(12) . . ?
C25 C30 C21 115.27(14) . . ?
C25 C30 C29 115.31(14) . . ?
C21 C30 C29 129.42(15) . . ?
C24 C31 C32 105.35(14) . . ?
C24 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C24 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C26 C32 C31 104.88(14) . . ?
C26 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C26 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 C35 110.06(15) . . ?
C34 C33 P29 112.18(12) . . ?
C35 C33 P29 113.40(12) . . ?
C34 C33 H33 106.9 . . ?
C35 C33 H33 106.9 . . ?
P29 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 111.14(16) . . ?
C38 C36 P29 112.04(13) . . ?
C37 C36 P29 109.62(13) . . ?
C38 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
P29 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P9 B9 P1 109.11(10) . . ?
P9 B9 H9A 109.9 . . ?
P1 B9 H9A 109.9 . . ?
P9 B9 H9B 109.9 . . ?
P1 B9 H9B 109.9 . . ?
H9A B9 H9B 108.3 . . ?
P21 B21 H21A 109.5 . . ?
P21 B21 H21B 109.5 . . ?
H21A B21 H21B 109.5 . . ?
P21 B21 H21C 109.5 . . ?
H21A B21 H21C 109.5 . . ?
H21B B21 H21C 109.5 . . ?
P29 B29 P21 109.05(10) . . ?
P29 B29 H29A 109.9 . . ?
P21 B29 H29A 109.9 . . ?
P29 B29 H29B 109.9 . . ?
P21 B29 H29B 109.9 . . ?
H29A B29 H29B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B9 P1 C1 C2 154.04(14) . . . . ?
B1 P1 C1 C2 22.68(17) . . . . ?
B9 P1 C1 C10 -25.28(16) . . . . ?
B1 P1 C1 C10 -156.64(15) . . . . ?
C10 C1 C2 C3 -0.8(3) . . . . ?
P1 C1 C2 C3 179.84(14) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C11 -179.91(16) . . . . ?
C3 C4 C5 C6 -179.84(15) . . . . ?
C11 C4 C5 C6 0.29(19) . . . . ?
C3 C4 C5 C10 0.4(3) . . . . ?
C11 C4 C5 C10 -179.44(14) . . . . ?
C4 C5 C6 C7 -178.60(15) . . . . ?
C10 C5 C6 C7 1.1(3) . . . . ?
C4 C5 C6 C12 1.64(19) . . . . ?
C10 C5 C6 C12 -178.63(14) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C12 C6 C7 C8 179.76(17) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 P9 178.92(13) . . . . ?
C16 P9 C9 C8 75.84(15) . . . . ?
C13 P9 C9 C8 -37.63(15) . . . . ?
B9 P9 C9 C8 -157.49(14) . . . . ?
C16 P9 C9 C10 -106.18(14) . . . . ?
C13 P9 C9 C10 140.35(14) . . . . ?
B9 P9 C9 C10 20.49(16) . . . . ?
C4 C5 C10 C9 178.42(14) . . . . ?
C6 C5 C10 C9 -1.3(2) . . . . ?
C4 C5 C10 C1 -1.2(2) . . . . ?
C6 C5 C10 C1 179.07(15) . . . . ?
C8 C9 C10 C5 0.3(2) . . . . ?
P9 C9 C10 C5 -177.68(11) . . . . ?
C8 C9 C10 C1 179.87(16) . . . . ?
P9 C9 C10 C1 1.9(2) . . . . ?
C2 C1 C10 C5 1.4(2) . . . . ?
P1 C1 C10 C5 -179.32(12) . . . . ?
C2 C1 C10 C9 -178.24(16) . . . . ?
P1 C1 C10 C9 1.1(3) . . . . ?
C3 C4 C11 C12 178.16(18) . . . . ?
C5 C4 C11 C12 -2.01(18) . . . . ?
C7 C6 C12 C11 177.49(18) . . . . ?
C5 C6 C12 C11 -2.80(18) . . . . ?
C4 C11 C12 C6 2.83(17) . . . . ?
C9 P9 C13 C15 -56.87(15) . . . . ?
C16 P9 C13 C15 -171.85(14) . . . . ?
B9 P9 C13 C15 62.99(16) . . . . ?
C9 P9 C13 C14 179.41(13) . . . . ?
C16 P9 C13 C14 64.43(15) . . . . ?
B9 P9 C13 C14 -60.74(16) . . . . ?
C9 P9 C16 C17 -52.67(15) . . . . ?
C13 P9 C16 C17 61.79(14) . . . . ?
B9 P9 C16 C17 -176.28(13) . . . . ?
C9 P9 C16 C18 73.45(14) . . . . ?
C13 P9 C16 C18 -172.09(13) . . . . ?
B9 P9 C16 C18 -50.17(15) . . . . ?
B29 P21 C21 C22 152.74(14) . . . . ?
B21 P21 C21 C22 21.70(17) . . . . ?
B29 P21 C21 C30 -26.02(16) . . . . ?
B21 P21 C21 C30 -157.07(14) . . . . ?
C30 C21 C22 C23 -1.0(3) . . . . ?
P21 C21 C22 C23 -179.83(14) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C22 C23 C24 C31 179.95(17) . . . . ?
C23 C24 C25 C30 0.6(3) . . . . ?
C31 C24 C25 C30 -179.07(15) . . . . ?
C23 C24 C25 C26 -179.90(15) . . . . ?
C31 C24 C25 C26 0.44(19) . . . . ?
C24 C25 C26 C27 -178.96(15) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
C24 C25 C26 C32 1.33(19) . . . . ?
C30 C25 C26 C32 -179.16(15) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C32 C26 C27 C28 -179.85(17) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C27 C28 C29 P29 178.07(13) . . . . ?
C36 P29 C29 C28 -37.80(16) . . . . ?
C33 P29 C29 C28 76.35(15) . . . . ?
B29 P29 C29 C28 -157.51(14) . . . . ?
C36 P29 C29 C30 139.59(14) . . . . ?
C33 P29 C29 C30 -106.26(14) . . . . ?
B29 P29 C29 C30 19.87(16) . . . . ?
C24 C25 C30 C21 -1.7(2) . . . . ?
C26 C25 C30 C21 178.87(15) . . . . ?
C24 C25 C30 C29 178.42(15) . . . . ?
C26 C25 C30 C29 -1.0(2) . . . . ?
C22 C21 C30 C25 1.8(2) . . . . ?
P21 C21 C30 C25 -179.44(12) . . . . ?
C22 C21 C30 C29 -178.30(16) . . . . ?
P21 C21 C30 C29 0.4(2) . . . . ?
C28 C29 C30 C25 0.5(2) . . . . ?
P29 C29 C30 C25 -176.89(11) . . . . ?
C28 C29 C30 C21 -179.43(16) . . . . ?
P29 C29 C30 C21 3.2(2) . . . . ?
C23 C24 C31 C32 178.45(18) . . . . ?
C25 C24 C31 C32 -1.95(18) . . . . ?
C27 C26 C32 C31 177.87(18) . . . . ?
C25 C26 C32 C31 -2.46(18) . . . . ?
C24 C31 C32 C26 2.61(17) . . . . ?
C29 P29 C33 C34 64.30(14) . . . . ?
C36 P29 C33 C34 179.20(12) . . . . ?
B29 P29 C33 C34 -58.68(15) . . . . ?
C29 P29 C33 C35 -61.15(15) . . . . ?
C36 P29 C33 C35 53.75(15) . . . . ?
B29 P29 C33 C35 175.87(13) . . . . ?
C29 P29 C36 C38 -58.24(15) . . . . ?
C33 P29 C36 C38 -173.89(13) . . . . ?
B29 P29 C36 C38 61.06(16) . . . . ?
C29 P29 C36 C37 177.88(14) . . . . ?
C33 P29 C36 C37 62.23(16) . . . . ?
B29 P29 C36 C37 -62.81(16) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


