# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2097016'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H35 Mn O3 P2'
_chemical_formula_weight         476.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.6082(2)
_cell_length_b                   15.4709(3)
_cell_length_c                   28.6193(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4696.95(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      34.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37035
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         34.942
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10249
_reflns_number_gt                8469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+1.6515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10249
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48073(2) 0.30558(2) 0.36498(2) 0.00904(3) Uani 1 1 d . . . . .
P1 P 0.64413(2) 0.21159(2) 0.35532(2) 0.01083(5) Uani 1 1 d . . . . .
P2 P 0.30402(2) 0.37112(2) 0.39301(2) 0.01006(4) Uani 1 1 d . . . . .
O1 O 0.29488(8) 0.18624(5) 0.32160(3) 0.01981(15) Uani 1 1 d . . . . .
O2 O 0.66252(7) 0.40851(5) 0.42140(3) 0.01975(15) Uani 1 1 d . . . . .
O3 O 0.52441(8) 0.41556(6) 0.28180(3) 0.02332(16) Uani 1 1 d . . . . .
C1 C 0.44816(8) 0.22594(6) 0.42286(3) 0.01076(14) Uani 1 1 d . . . . .
C2 C 0.33160(9) 0.22762(6) 0.44674(3) 0.01166(15) Uani 1 1 d . . . . .
C3 C 0.31009(9) 0.17566(6) 0.48589(3) 0.01389(16) Uani 1 1 d . . . . .
H3 H 0.2320 0.1792 0.5020 0.017 Uiso 1 1 calc R U . . .
C4 C 0.40284(10) 0.11880(7) 0.50128(3) 0.01557(17) Uani 1 1 d . . . . .
H4 H 0.3881 0.0832 0.5278 0.019 Uiso 1 1 calc R U . . .
C5 C 0.51746(9) 0.11429(6) 0.47758(3) 0.01460(16) Uani 1 1 d . . . . .
H5 H 0.5804 0.0748 0.4877 0.018 Uiso 1 1 calc R U . . .
C6 C 0.54033(9) 0.16760(6) 0.43895(3) 0.01227(15) Uani 1 1 d . . . . .
C7 C 0.66643(9) 0.16633(7) 0.41434(3) 0.01448(16) Uani 1 1 d . . . . .
H7A H 0.6984 0.1063 0.4122 0.017 Uiso 1 1 calc R U . . .
H7AB H 0.7285 0.2013 0.4319 0.017 Uiso 1 1 calc R U . . .
C8 C 0.61181(9) 0.11570(6) 0.31812(3) 0.01382(16) Uani 1 1 d . . . . .
H8 H 0.5361 0.0876 0.3324 0.017 Uiso 1 1 calc R U . . .
C9 C 0.71323(11) 0.04492(7) 0.31679(4) 0.0212(2) Uani 1 1 d . . . . .
H9A H 0.6786 -0.0071 0.3021 0.032 Uiso 1 1 calc R U . . .
H9B H 0.7401 0.0313 0.3487 0.032 Uiso 1 1 calc R U . . .
H9C H 0.7858 0.0654 0.2987 0.032 Uiso 1 1 calc R U . . .
C10 C 0.57215(10) 0.13896(7) 0.26807(3) 0.01889(19) Uani 1 1 d . . . . .
H10A H 0.6474 0.1502 0.2492 0.028 Uiso 1 1 calc R U . . .
H10B H 0.5190 0.1908 0.2687 0.028 Uiso 1 1 calc R U . . .
H10C H 0.5247 0.0908 0.2545 0.028 Uiso 1 1 calc R U . . .
C11 C 0.80162(9) 0.25707(7) 0.34104(4) 0.01603(17) Uani 1 1 d . . . . .
H11 H 0.8093 0.3110 0.3601 0.019 Uiso 1 1 calc R U . . .
C12 C 0.91538(10) 0.20118(8) 0.35458(4) 0.0231(2) Uani 1 1 d . . . . .
H12A H 0.9164 0.1488 0.3353 0.035 Uiso 1 1 calc R U . . .
H12B H 0.9091 0.1851 0.3876 0.035 Uiso 1 1 calc R U . . .
H12C H 0.9932 0.2339 0.3494 0.035 Uiso 1 1 calc R U . . .
C13 C 0.81088(10) 0.28616(8) 0.29010(4) 0.0217(2) Uani 1 1 d . . . . .
H13A H 0.8129 0.2353 0.2697 0.032 Uiso 1 1 calc R U . . .
H13B H 0.8881 0.3200 0.2857 0.032 Uiso 1 1 calc R U . . .
H13C H 0.7375 0.3218 0.2823 0.032 Uiso 1 1 calc R U . . .
C14 C 0.22886(9) 0.28551(6) 0.42801(3) 0.01289(15) Uani 1 1 d . . . . .
H14A H 0.1807 0.3113 0.4541 0.015 Uiso 1 1 calc R U . . .
H14B H 0.1700 0.2517 0.4084 0.015 Uiso 1 1 calc R U . . .
C15 C 0.31392(9) 0.46348(6) 0.43410(3) 0.01437(16) Uani 1 1 d . . . . .
H15 H 0.2260 0.4844 0.4396 0.017 Uiso 1 1 calc R U . . .
C16 C 0.36717(10) 0.43493(7) 0.48137(3) 0.01860(19) Uani 1 1 d . . . . .
H16A H 0.4534 0.4136 0.4772 0.028 Uiso 1 1 calc R U . . .
H16B H 0.3145 0.3887 0.4943 0.028 Uiso 1 1 calc R U . . .
H16C H 0.3677 0.4842 0.5029 0.028 Uiso 1 1 calc R U . . .
C17 C 0.38919(10) 0.53956(7) 0.41392(4) 0.01899(19) Uani 1 1 d . . . . .
H17A H 0.4751 0.5205 0.4066 0.028 Uiso 1 1 calc R U . . .
H17B H 0.3924 0.5865 0.4369 0.028 Uiso 1 1 calc R U . . .
H17C H 0.3481 0.5603 0.3854 0.028 Uiso 1 1 calc R U . . .
C18 C 0.17537(9) 0.39900(7) 0.35159(3) 0.01420(16) Uani 1 1 d . . . . .
H18 H 0.1576 0.3450 0.3336 0.017 Uiso 1 1 calc R U . . .
C19 C 0.21064(11) 0.46729(8) 0.31525(4) 0.0219(2) Uani 1 1 d . . . . .
H19A H 0.2901 0.4511 0.3002 0.033 Uiso 1 1 calc R U . . .
H19B H 0.2205 0.5235 0.3306 0.033 Uiso 1 1 calc R U . . .
H19C H 0.1439 0.4711 0.2917 0.033 Uiso 1 1 calc R U . . .
C20 C 0.05149(10) 0.42266(8) 0.37610(4) 0.0215(2) Uani 1 1 d . . . . .
H20A H -0.0167 0.4251 0.3530 0.032 Uiso 1 1 calc R U . . .
H20B H 0.0603 0.4792 0.3912 0.032 Uiso 1 1 calc R U . . .
H20C H 0.0317 0.3788 0.3997 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36967(9) 0.23243(6) 0.33678(3) 0.01280(15) Uani 1 1 d . . . . .
C22 C 0.58931(9) 0.36962(6) 0.40022(3) 0.01266(15) Uani 1 1 d . . . . .
C23 C 0.50679(9) 0.37236(7) 0.31442(3) 0.01433(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C23 1.7994(10) . ?
Mn1 C21 1.8221(10) . ?
Mn1 C22 1.8235(10) . ?
Mn1 C1 2.0932(9) . ?
Mn1 P2 2.2772(3) . ?
Mn1 P1 2.2793(3) . ?
P1 C7 1.8437(10) . ?
P1 C8 1.8578(10) . ?
P1 C11 1.8583(10) . ?
P2 C14 1.8422(10) . ?
P2 C15 1.8535(10) . ?
P2 C18 1.8584(10) . ?
O1 C21 1.1528(12) . ?
O2 C22 1.1545(12) . ?
O3 C23 1.1633(12) . ?
C1 C6 1.4081(13) . ?
C1 C2 1.4129(13) . ?
C2 C3 1.3979(13) . ?
C2 C14 1.5090(13) . ?
C3 C4 1.3913(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3939(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.4005(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.5120(13) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.5356(14) . ?
C8 C10 1.5358(14) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.5289(15) . ?
C11 C12 1.5343(15) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5312(14) . ?
C15 C17 1.5350(14) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5290(15) . ?
C18 C20 1.5339(15) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C23 Mn1 C21 95.72(4) . . ?
C23 Mn1 C22 92.04(4) . . ?
C21 Mn1 C22 172.23(4) . . ?
C23 Mn1 C1 178.72(4) . . ?
C21 Mn1 C1 83.01(4) . . ?
C22 Mn1 C1 89.22(4) . . ?
C23 Mn1 P2 98.86(3) . . ?
C21 Mn1 P2 84.28(3) . . ?
C22 Mn1 P2 94.77(3) . . ?
C1 Mn1 P2 81.23(3) . . ?
C23 Mn1 P1 98.74(3) . . ?
C21 Mn1 P1 92.40(3) . . ?
C22 Mn1 P1 86.18(3) . . ?
C1 Mn1 P1 81.14(3) . . ?
P2 Mn1 P1 162.330(11) . . ?
C7 P1 C8 104.20(5) . . ?
C7 P1 C11 103.29(5) . . ?
C8 P1 C11 110.01(5) . . ?
C7 P1 Mn1 103.22(3) . . ?
C8 P1 Mn1 116.02(3) . . ?
C11 P1 Mn1 117.96(3) . . ?
C14 P2 C15 103.53(4) . . ?
C14 P2 C18 101.29(4) . . ?
C15 P2 C18 105.51(5) . . ?
C14 P2 Mn1 103.16(3) . . ?
C15 P2 Mn1 121.34(3) . . ?
C18 P2 Mn1 118.89(3) . . ?
C6 C1 C2 117.47(8) . . ?
C6 C1 Mn1 121.43(7) . . ?
C2 C1 Mn1 121.09(7) . . ?
C3 C2 C1 121.33(9) . . ?
C3 C2 C14 120.54(8) . . ?
C1 C2 C14 118.11(8) . . ?
C4 C3 C2 120.12(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.64(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.37(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.02(9) . . ?
C5 C6 C7 120.89(8) . . ?
C1 C6 C7 118.05(8) . . ?
C6 C7 P1 107.96(6) . . ?
C6 C7 H7A 110.1 . . ?
P1 C7 H7A 110.1 . . ?
C6 C7 H7AB 110.1 . . ?
P1 C7 H7AB 110.1 . . ?
H7A C7 H7AB 108.4 . . ?
C9 C8 C10 109.62(8) . . ?
C9 C8 P1 117.03(7) . . ?
C10 C8 P1 113.44(7) . . ?
C9 C8 H8 105.2 . . ?
C10 C8 H8 105.2 . . ?
P1 C8 H8 105.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.87(9) . . ?
C13 C11 P1 112.27(7) . . ?
C12 C11 P1 115.99(7) . . ?
C13 C11 H11 105.6 . . ?
C12 C11 H11 105.6 . . ?
P1 C11 H11 105.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 P2 107.89(6) . . ?
C2 C14 H14A 110.1 . . ?
P2 C14 H14A 110.1 . . ?
C2 C14 H14B 110.1 . . ?
P2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C17 111.20(8) . . ?
C16 C15 P2 111.04(7) . . ?
C17 C15 P2 112.46(7) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
P2 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 110.84(9) . . ?
C19 C18 P2 114.49(7) . . ?
C20 C18 P2 113.14(7) . . ?
C19 C18 H18 105.9 . . ?
C20 C18 H18 105.9 . . ?
P2 C18 H18 105.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Mn1 175.52(9) . . ?
O2 C22 Mn1 176.88(9) . . ?
O3 C23 Mn1 179.59(10) . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.067


####################################################################### 
# 
# 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 2097020'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT307_5c                  
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)       Fe6' Check 
RESPONSE: Fe6', Fe7', Fe8' and Fe9' are alternative orientations of the
complex. We only 'see' the iron atoms, not the rest of the complex.
Therefore, we modelled the iron atoms as positionally disordered, but
described the rest of the complex as fully occupied. This seems to confuse
PLATON. These atoms are of course not isolated - it is just the
rest of the complex, which is not in the model.
;
_vrf_PLAT026_5c                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: This is a five-fold superstructure derived from a very weakly
diffracting crystal. Many of the superstructure reflections are unobserved.
Nevertheless, we could fully resolve the structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H39 Fe O4 P2'
_chemical_formula_weight         509.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4933(18)
_cell_length_b                   25.671(3)
_cell_length_c                   38.134(5)
_cell_angle_alpha                86.404(5)
_cell_angle_beta                 87.601(4)
_cell_angle_gamma                79.813(4)
_cell_volume                     12969(3)
_cell_formula_units_Z            20
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.06

_exptl_crystal_description       brick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             5420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            332470
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.071
_diffrn_reflns_theta_max         30.168
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             75997
_reflns_number_gt                27731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+10.3724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         75997
_refine_ls_number_parameters     2931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1994
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21455(4) 1.04796(2) -0.14317(2) 0.00939(12) Uani 1 1 d . . . A 1
Fe2 Fe -0.21499(4) 0.85296(2) -0.05611(2) 0.00967(12) Uani 1 1 d . . . B 1
Fe3 Fe 0.26149(4) 0.64264(2) 0.07650(2) 0.01006(12) Uani 1 1 d . . . C 1
Fe4 Fe 0.73835(4) 0.45703(2) 0.12442(2) 0.00983(12) Uani 1 1 d . . . D 1
Fe5 Fe 1.21585(4) 0.24626(2) 0.25585(2) 0.00959(12) Uani 1 1 d . . . E 1
Fe6 Fe 0.78526(5) 0.05084(3) 0.34199(2) 0.00944(19) Uani 0.898(2) 1 d . . P F 1
Fe7 Fe 0.73887(5) 0.15854(3) 0.52223(2) 0.0096(2) Uani 0.871(2) 1 d . . P G 1
Fe8 Fe 0.21637(5) 0.34681(3) 0.45606(2) 0.0093(2) Uani 0.878(2) 1 d . . P H 1
Fe9 Fe 0.26242(5) 0.44304(3) 0.67417(2) 0.0097(2) Uani 0.900(2) 1 d . . P I 1
Fe10 Fe 0.73821(4) 0.25775(2) 0.72270(2) 0.00957(12) Uani 1 1 d . . . J 1
P1 P 0.25204(9) 0.95941(5) -0.14241(3) 0.0113(2) Uani 1 1 d . . . A 1
P2 P 0.24863(8) 1.13013(4) -0.14373(3) 0.0123(2) Uani 1 1 d . . . A 1
P3 P -0.24912(8) 0.77077(4) -0.05566(3) 0.0120(2) Uani 1 1 d . . . B 1
P4 P -0.25233(9) 0.94152(5) -0.05668(3) 0.0111(2) Uani 1 1 d . . . B 1
P5 P 0.28176(8) 0.72671(4) 0.06538(3) 0.0104(2) Uani 1 1 d . . . C 1
P6 P 0.26615(9) 0.55812(5) 0.06420(3) 0.0113(2) Uani 1 1 d . . . C 1
P7 P 0.73408(9) 0.54139(5) 0.13707(3) 0.0113(2) Uani 1 1 d . . . D 1
P8 P 0.71833(8) 0.37287(4) 0.13534(3) 0.0101(2) Uani 1 1 d . . . D 1
P9 P 1.25295(9) 0.15767(4) 0.25609(3) 0.0108(2) Uani 1 1 d . . . E 1
P10 P 1.24996(8) 0.32837(4) 0.25562(3) 0.0126(2) Uani 1 1 d . . . E 1
P11 P 0.74890(9) -0.03081(5) 0.34166(3) 0.0178(3) Uani 1 1 d . . . F 1
P12 P 0.74864(9) 0.13962(5) 0.34137(3) 0.0135(2) Uani 1 1 d . . . F 1
P13 P 0.73726(10) 0.24225(5) 0.53566(3) 0.0144(2) Uani 1 1 d . . . G 1
P14 P 0.72378(9) 0.07389(5) 0.53355(3) 0.0165(2) Uani 1 1 d . . . G 1
P15 P 0.25485(9) 0.25815(5) 0.45748(3) 0.0130(2) Uani 1 1 d . . . H 1
P16 P 0.25199(9) 0.42889(5) 0.45457(3) 0.0179(3) Uani 1 1 d . . . H 1
P17 P 0.28078(9) 0.52743(4) 0.66340(3) 0.0146(2) Uani 1 1 d . . . I 1
P18 P 0.26637(9) 0.35872(5) 0.66100(3) 0.0127(2) Uani 1 1 d . . . I 1
P19 P 0.73351(9) 0.34243(4) 0.73475(3) 0.0112(2) Uani 1 1 d . . . J 1
P20 P 0.71880(8) 0.17353(4) 0.73435(3) 0.0106(2) Uani 1 1 d . . . J 1
O1 O 0.3570(2) 0.94454(12) -0.16685(7) 0.0148(7) Uani 1 1 d . . . A 1
O2 O 0.3517(2) 1.13064(12) -0.16926(8) 0.0174(7) Uani 1 1 d . . . A 1
O3 O 0.0589(3) 1.05899(14) -0.08673(8) 0.0279(8) Uani 1 1 d . . . A 1
O4 O 0.0568(2) 1.06392(12) -0.19538(8) 0.0243(7) Uani 1 1 d . . . A 1
O5 O -0.3516(2) 0.77036(12) -0.03026(8) 0.0180(7) Uani 1 1 d . . . B 1
O6 O -0.3579(2) 0.95669(12) -0.03259(7) 0.0148(7) Uani 1 1 d . . . B 1
O7 O -0.0588(3) 0.84166(14) -0.11250(8) 0.0266(8) Uani 1 1 d . . . B 1
O8 O -0.0573(2) 0.83688(12) -0.00362(8) 0.0274(7) Uani 1 1 d . . . B 1
O9 O 0.3763(2) 0.72611(12) 0.03617(7) 0.0126(6) Uani 1 1 d . . . C 1
O10 O 0.3669(2) 0.54128(12) 0.03817(7) 0.0157(7) Uani 1 1 d . . . C 1
O11 O 0.0564(3) 0.66420(15) 0.10720(10) 0.0329(9) Uani 1 1 d . . . C 1
O12 O 0.3523(2) 0.62516(11) 0.14626(7) 0.0221(7) Uani 1 1 d . . . C 1
O13 O 0.6336(2) 0.55794(13) 0.16319(7) 0.0152(7) Uani 1 1 d . . . D 1
O14 O 0.6239(2) 0.37327(12) 0.16467(7) 0.0130(6) Uani 1 1 d . . . D 1
O15 O 0.9439(3) 0.43570(15) 0.09368(10) 0.0343(9) Uani 1 1 d . . . D 1
O16 O 0.6459(2) 0.47535(11) 0.05507(7) 0.0231(7) Uani 1 1 d . . . D 1
O17 O 1.3579(2) 0.14281(12) 0.23192(7) 0.0142(6) Uani 1 1 d . . . E 1
O18 O 1.3524(2) 0.32922(12) 0.23029(8) 0.0200(7) Uani 1 1 d . . . E 1
O19 O 1.0622(3) 0.25721(14) 0.31324(8) 0.0286(9) Uani 1 1 d . . . E 1
O20 O 1.0576(2) 0.26245(12) 0.20374(8) 0.0249(7) Uani 1 1 d . . . E 1
O21 O 0.6445(3) -0.03073(13) 0.36604(8) 0.0220(8) Uani 1 1 d . . . F 1
O22 O 0.6462(2) 0.15464(12) 0.36686(8) 0.0170(7) Uani 1 1 d . . . F 1
O23 O 0.9413(3) 0.03940(15) 0.28557(8) 0.0276(8) Uani 1 1 d . . . F 1
O24 O 0.9436(3) 0.03349(15) 0.39458(9) 0.0421(9) Uani 1 1 d . . . F 1
O25 O 0.6365(3) 0.25856(13) 0.56182(8) 0.0192(7) Uani 1 1 d . . . G 1
O26 O 0.6268(2) 0.07388(12) 0.56148(7) 0.0167(7) Uani 1 1 d . . . G 1
O27 O 0.9416(3) 0.13842(14) 0.48815(9) 0.0276(8) Uani 1 1 d . . . G 1
O28 O 0.6224(3) 0.17975(15) 0.45717(9) 0.0424(9) Uani 1 1 d . . . G 1
O29 O 0.3607(2) 0.24252(12) 0.43388(8) 0.0168(7) Uani 1 1 d . . . H 1
O30 O 0.3542(2) 0.42872(12) 0.42893(8) 0.0198(7) Uani 1 1 d . . . H 1
O31 O 0.0670(3) 0.35857(16) 0.51406(10) 0.0378(10) Uani 1 1 d . . . H 1
O32 O 0.0542(3) 0.36092(14) 0.40477(10) 0.0429(10) Uani 1 1 d . . . H 1
O33 O 0.3736(2) 0.52735(12) 0.63357(7) 0.0160(7) Uani 1 1 d . . . I 1
O34 O 0.3689(2) 0.34206(12) 0.63585(7) 0.0144(7) Uani 1 1 d . . . I 1
O35 O 0.0587(3) 0.46325(16) 0.70617(11) 0.0410(11) Uani 1 1 d . . . I 1
O36 O 0.3547(3) 0.42432(13) 0.74361(8) 0.0322(8) Uani 1 1 d . . . I 1
O37 O 0.6324(2) 0.35932(12) 0.76062(7) 0.0151(7) Uani 1 1 d . . . J 1
O38 O 0.6236(2) 0.17451(12) 0.76340(7) 0.0134(6) Uani 1 1 d . . . J 1
O39 O 0.9435(3) 0.23652(15) 0.69154(10) 0.0324(9) Uani 1 1 d . . . J 1
O40 O 0.6448(3) 0.27507(12) 0.65368(7) 0.0266(8) Uani 1 1 d . . . J 1
C1 C 0.3482(3) 1.03788(18) -0.16828(10) 0.0142(9) Uani 1 1 d . . . A 1
C2 C 0.3999(3) 0.98843(17) -0.17758(10) 0.0118(9) Uani 1 1 d . . . A 1
C3 C 0.4908(4) 0.98040(19) -0.19626(10) 0.0155(10) Uani 1 1 d . . . A 1
H3 H 0.521962 0.945906 -0.202428 0.019 Uiso 1 1 calc R U . A 1
C4 C 0.5354(3) 1.02444(18) -0.20577(11) 0.0153(9) Uani 1 1 d . . . A 1
H4 H 0.598670 1.019858 -0.218149 0.018 Uiso 1 1 calc R U . A 1
C5 C 0.4882(4) 1.07524(19) -0.19730(11) 0.0190(10) Uani 1 1 d . . . A 1
H5 H 0.518058 1.105323 -0.204147 0.023 Uiso 1 1 calc R U . A 1
C6 C 0.3965(3) 1.08076(18) -0.17859(11) 0.0143(9) Uani 1 1 d . . . A 1
C7 C 0.2947(4) 0.92397(18) -0.09993(11) 0.0188(10) Uani 1 1 d . . . A 1
C8 C 0.2026(4) 0.9158(2) -0.07602(12) 0.0283(12) Uani 1 1 d . . . A 1
H8A H 0.154901 0.949320 -0.075241 0.042 Uiso 1 1 calc R U . A 1
H8B H 0.224980 0.904190 -0.052226 0.042 Uiso 1 1 calc R U . A 1
H8C H 0.169679 0.888840 -0.085431 0.042 Uiso 1 1 calc R U . A 1
C9 C 0.3655(3) 0.86993(17) -0.10459(11) 0.0247(10) Uani 1 1 d . . . A 1
H9A H 0.326318 0.844148 -0.112147 0.037 Uiso 1 1 calc R U . A 1
H9B H 0.396469 0.857067 -0.082179 0.037 Uiso 1 1 calc R U . A 1
H9C H 0.418204 0.874522 -0.122393 0.037 Uiso 1 1 calc R U . A 1
C10 C 0.3542(3) 0.95975(17) -0.08247(11) 0.0227(10) Uani 1 1 d . . . A 1
H10A H 0.408353 0.968112 -0.098603 0.034 Uiso 1 1 calc R U . A 1
H10B H 0.383253 0.941565 -0.060931 0.034 Uiso 1 1 calc R U . A 1
H10C H 0.309260 0.992615 -0.076620 0.034 Uiso 1 1 calc R U . A 1
C11 C 0.1669(3) 0.92267(16) -0.16569(11) 0.0164(9) Uani 1 1 d . . . A 1
C12 C 0.0581(4) 0.94001(19) -0.15245(12) 0.0211(10) Uani 1 1 d . . . A 1
H12A H 0.039294 0.978589 -0.155946 0.032 Uiso 1 1 calc R U . A 1
H12B H 0.052339 0.929676 -0.127374 0.032 Uiso 1 1 calc R U . A 1
H12C H 0.013074 0.922873 -0.165561 0.032 Uiso 1 1 calc R U . A 1
C13 C 0.1950(4) 0.86241(16) -0.16143(12) 0.0248(10) Uani 1 1 d . . . A 1
H13A H 0.157455 0.846317 -0.178018 0.037 Uiso 1 1 calc R U . A 1
H13B H 0.178097 0.850491 -0.137356 0.037 Uiso 1 1 calc R U . A 1
H13C H 0.267425 0.851716 -0.166191 0.037 Uiso 1 1 calc R U . A 1
C14 C 0.1777(3) 0.93849(16) -0.20531(10) 0.0201(9) Uani 1 1 d . . . A 1
H14A H 0.243441 0.921147 -0.214491 0.030 Uiso 1 1 calc R U . A 1
H14B H 0.172600 0.977035 -0.208546 0.030 Uiso 1 1 calc R U . A 1
H14C H 0.124102 0.927297 -0.217987 0.030 Uiso 1 1 calc R U . A 1
C15 C 0.2931(3) 1.15057(18) -0.10150(11) 0.0196(9) Uani 1 1 d . . . A 1
C16 C 0.2042(3) 1.17095(19) -0.07658(11) 0.0259(10) Uani 1 1 d . . . A 1
H16A H 0.169256 1.205492 -0.085856 0.039 Uiso 1 1 calc R U . A 1
H16B H 0.229359 1.174647 -0.053286 0.039 Uiso 1 1 calc R U . A 1
H16C H 0.157300 1.145726 -0.074696 0.039 Uiso 1 1 calc R U . A 1
C17 C 0.3643(4) 1.19173(19) -0.10664(13) 0.0291(11) Uani 1 1 d . . . A 1
H17A H 0.416522 1.180241 -0.124541 0.044 Uiso 1 1 calc R U . A 1
H17B H 0.396063 1.194734 -0.084370 0.044 Uiso 1 1 calc R U . A 1
H17C H 0.325568 1.226265 -0.114251 0.044 Uiso 1 1 calc R U . A 1
C18 C 0.3549(4) 1.10033(18) -0.08444(12) 0.0271(11) Uani 1 1 d . . . A 1
H18A H 0.310467 1.074833 -0.077565 0.041 Uiso 1 1 calc R U . A 1
H18B H 0.386896 1.109338 -0.063579 0.041 Uiso 1 1 calc R U . A 1
H18C H 0.406861 1.084651 -0.101266 0.041 Uiso 1 1 calc R U . A 1
C19 C 0.1607(3) 1.18641(17) -0.16614(11) 0.0178(10) Uani 1 1 d . . . A 1
C20 C 0.0533(3) 1.18625(17) -0.15104(10) 0.0190(9) Uani 1 1 d . . . A 1
H20A H 0.005815 1.212977 -0.164174 0.029 Uiso 1 1 calc R U . A 1
H20B H 0.050051 1.194487 -0.126231 0.029 Uiso 1 1 calc R U . A 1
H20C H 0.035595 1.151179 -0.153109 0.029 Uiso 1 1 calc R U . A 1
C21 C 0.1650(3) 1.17628(16) -0.20571(10) 0.0220(9) Uani 1 1 d . . . A 1
H21A H 0.112384 1.201608 -0.217633 0.033 Uiso 1 1 calc R U . A 1
H21B H 0.154240 1.140088 -0.208764 0.033 Uiso 1 1 calc R U . A 1
H21C H 0.231150 1.180702 -0.215858 0.033 Uiso 1 1 calc R U . A 1
C22 C 0.1884(3) 1.24058(17) -0.16225(12) 0.0254(10) Uani 1 1 d . . . A 1
H22A H 0.258805 1.239942 -0.169991 0.038 Uiso 1 1 calc R U . A 1
H22B H 0.179805 1.249434 -0.137556 0.038 Uiso 1 1 calc R U . A 1
H22C H 0.144600 1.267296 -0.176704 0.038 Uiso 1 1 calc R U . A 1
C23 C 0.1215(4) 1.05447(18) -0.10792(11) 0.0165(10) Uani 1 1 d . . . A 1
C24 C 0.1215(3) 1.05769(15) -0.17587(10) 0.0149(8) Uani 1 1 d . . . A 1
C25 C -0.3484(3) 0.86302(17) -0.03084(10) 0.0113(8) Uani 1 1 d . . . B 1
C26 C -0.3974(3) 0.82057(18) -0.02025(10) 0.0143(9) Uani 1 1 d . . . B 1
C27 C -0.4885(4) 0.82535(19) -0.00158(11) 0.0183(10) Uani 1 1 d . . . B 1
H27 H -0.518486 0.795230 0.005030 0.022 Uiso 1 1 calc R U . B 1
C28 C -0.5344(4) 0.87600(19) 0.00712(11) 0.0177(10) Uani 1 1 d . . . B 1
H28 H -0.596499 0.880459 0.020220 0.021 Uiso 1 1 calc R U . B 1
C29 C -0.4912(3) 0.92040(18) -0.00301(10) 0.0143(9) Uani 1 1 d . . . B 1
H29 H -0.523378 0.954955 0.002679 0.017 Uiso 1 1 calc R U . B 1
C30 C -0.4000(3) 0.91244(18) -0.02159(10) 0.0127(9) Uani 1 1 d . . . B 1
C31 C -0.2942(3) 0.74992(17) -0.09784(10) 0.0169(9) Uani 1 1 d . . . B 1
C32 C -0.2054(4) 0.7308(2) -0.12290(11) 0.0279(11) Uani 1 1 d . . . B 1
H32A H -0.230230 0.729117 -0.146526 0.042 Uiso 1 1 calc R U . B 1
H32B H -0.171619 0.695451 -0.114605 0.042 Uiso 1 1 calc R U . B 1
H32C H -0.157660 0.755503 -0.123621 0.042 Uiso 1 1 calc R U . B 1
C33 C -0.3633(4) 0.70873(18) -0.09274(12) 0.0273(11) Uani 1 1 d . . . B 1
H33A H -0.391180 0.703633 -0.115355 0.041 Uiso 1 1 calc R U . B 1
H33B H -0.418458 0.721097 -0.076064 0.041 Uiso 1 1 calc R U . B 1
H33C H -0.324772 0.675029 -0.083534 0.041 Uiso 1 1 calc R U . B 1
C34 C -0.3563(4) 0.80030(19) -0.11473(12) 0.0304(11) Uani 1 1 d . . . B 1
H34A H -0.311684 0.825526 -0.122070 0.046 Uiso 1 1 calc R U . B 1
H34B H -0.407113 0.816296 -0.097653 0.046 Uiso 1 1 calc R U . B 1
H34C H -0.389674 0.791292 -0.135289 0.046 Uiso 1 1 calc R U . B 1
C35 C -0.1612(3) 0.71486(16) -0.03378(11) 0.0147(9) Uani 1 1 d . . . B 1
C36 C -0.0541(3) 0.71495(17) -0.04895(11) 0.0203(9) Uani 1 1 d . . . B 1
H36A H -0.052435 0.709770 -0.074224 0.030 Uiso 1 1 calc R U . B 1
H36B H -0.007349 0.686164 -0.037235 0.030 Uiso 1 1 calc R U . B 1
H36C H -0.034041 0.748961 -0.045075 0.030 Uiso 1 1 calc R U . B 1
C37 C -0.1891(4) 0.65995(16) -0.03717(13) 0.0282(11) Uani 1 1 d . . . B 1
H37A H -0.179879 0.650462 -0.061739 0.042 Uiso 1 1 calc R U . B 1
H37B H -0.259597 0.660765 -0.029575 0.042 Uiso 1 1 calc R U . B 1
H37C H -0.145570 0.633590 -0.022374 0.042 Uiso 1 1 calc R U . B 1
C38 C -0.1654(4) 0.72524(17) 0.00588(10) 0.0234(10) Uani 1 1 d . . . B 1
H38A H -0.148337 0.760204 0.008946 0.035 Uiso 1 1 calc R U . B 1
H38B H -0.116974 0.697938 0.018197 0.035 Uiso 1 1 calc R U . B 1
H38C H -0.233400 0.724137 0.015594 0.035 Uiso 1 1 calc R U . B 1
C39 C -0.2945(4) 0.97781(17) -0.09926(11) 0.0166(9) Uani 1 1 d . . . B 1
C40 C -0.2038(4) 0.9857(2) -0.12319(11) 0.0253(11) Uani 1 1 d . . . B 1
H40A H -0.227070 0.999876 -0.146451 0.038 Uiso 1 1 calc R U . B 1
H40B H -0.158645 0.951628 -0.125447 0.038 Uiso 1 1 calc R U . B 1
H40C H -0.167505 1.010698 -0.112986 0.038 Uiso 1 1 calc R U . B 1
C41 C -0.3658(3) 1.03047(16) -0.09463(12) 0.0262(10) Uani 1 1 d . . . B 1
H41A H -0.392781 1.044559 -0.117435 0.039 Uiso 1 1 calc R U . B 1
H41B H -0.328849 1.055825 -0.085194 0.039 Uiso 1 1 calc R U . B 1
H41C H -0.421363 1.024776 -0.078289 0.039 Uiso 1 1 calc R U . B 1
C42 C -0.3535(3) 0.94052(18) -0.11686(11) 0.0234(10) Uani 1 1 d . . . B 1
H42A H -0.385557 0.958856 -0.137872 0.035 Uiso 1 1 calc R U . B 1
H42B H -0.405320 0.930479 -0.100293 0.035 Uiso 1 1 calc R U . B 1
H42C H -0.307025 0.908620 -0.123548 0.035 Uiso 1 1 calc R U . B 1
C43 C -0.1675(3) 0.97724(17) -0.03347(11) 0.0161(9) Uani 1 1 d . . . B 1
C44 C -0.0583(3) 0.96058(19) -0.04656(12) 0.0213(10) Uani 1 1 d . . . B 1
H44A H -0.038326 0.922106 -0.042761 0.032 Uiso 1 1 calc R U . B 1
H44B H -0.014147 0.978450 -0.033585 0.032 Uiso 1 1 calc R U . B 1
H44C H -0.052619 0.970526 -0.071700 0.032 Uiso 1 1 calc R U . B 1
C45 C -0.1791(3) 0.96226(17) 0.00625(10) 0.0213(9) Uani 1 1 d . . . B 1
H45A H -0.171338 0.923647 0.009929 0.032 Uiso 1 1 calc R U . B 1
H45B H -0.245991 0.978662 0.014981 0.032 Uiso 1 1 calc R U . B 1
H45C H -0.127338 0.974997 0.019001 0.032 Uiso 1 1 calc R U . B 1
C46 C -0.1956(4) 1.03816(17) -0.03702(12) 0.0267(10) Uani 1 1 d . . . B 1
H46A H -0.182549 1.050545 -0.061329 0.040 Uiso 1 1 calc R U . B 1
H46B H -0.154810 1.053712 -0.021214 0.040 Uiso 1 1 calc R U . B 1
H46C H -0.267115 1.048963 -0.030767 0.040 Uiso 1 1 calc R U . B 1
C47 C -0.1222(4) 0.84631(18) -0.09113(11) 0.0171(10) Uani 1 1 d . . . B 1
C48 C -0.1218(3) 0.84269(16) -0.02326(10) 0.0156(8) Uani 1 1 d . . . B 1
C49 C 0.3718(3) 0.63372(17) 0.03980(10) 0.0117(9) Uani 1 1 d . . . C 1
C50 C 0.4176(3) 0.67534(17) 0.02626(10) 0.0114(8) Uani 1 1 d . . . C 1
C51 C 0.5019(3) 0.66939(18) 0.00380(10) 0.0144(9) Uani 1 1 d . . . C 1
H51 H 0.531895 0.698987 -0.004124 0.017 Uiso 1 1 calc R U . C 1
C52 C 0.5411(4) 0.61886(18) -0.00675(10) 0.0143(9) Uani 1 1 d . . . C 1
H52 H 0.599236 0.613744 -0.021902 0.017 Uiso 1 1 calc R U . C 1
C53 C 0.4962(3) 0.57543(18) 0.00461(10) 0.0138(9) Uani 1 1 d . . . C 1
H53 H 0.522187 0.540940 -0.002900 0.017 Uiso 1 1 calc R U . C 1
C54 C 0.4127(3) 0.58429(18) 0.02712(10) 0.0118(9) Uani 1 1 d . . . C 1
C55 C 0.1791(3) 0.77166(17) 0.04087(10) 0.0143(9) Uani 1 1 d . . . C 1
C56 C 0.0950(3) 0.79521(16) 0.06643(11) 0.0188(9) Uani 1 1 d . . . C 1
H56A H 0.036096 0.812163 0.053187 0.028 Uiso 1 1 calc R U . C 1
H56B H 0.118580 0.821621 0.079951 0.028 Uiso 1 1 calc R U . C 1
H56C H 0.076590 0.766933 0.082511 0.028 Uiso 1 1 calc R U . C 1
C57 C 0.2169(3) 0.81542(16) 0.01773(10) 0.0190(9) Uani 1 1 d . . . C 1
H57A H 0.270899 0.799498 0.001688 0.029 Uiso 1 1 calc R U . C 1
H57B H 0.242840 0.839414 0.032614 0.029 Uiso 1 1 calc R U . C 1
H57C H 0.161287 0.835364 0.004074 0.029 Uiso 1 1 calc R U . C 1
C58 C 0.1376(3) 0.73591(17) 0.01606(11) 0.0214(9) Uani 1 1 d . . . C 1
H58A H 0.089434 0.757864 0.000326 0.032 Uiso 1 1 calc R U . C 1
H58B H 0.103643 0.710483 0.030017 0.032 Uiso 1 1 calc R U . C 1
H58C H 0.193300 0.716688 0.002104 0.032 Uiso 1 1 calc R U . C 1
C59 C 0.3300(3) 0.76263(16) 0.10058(10) 0.0132(8) Uani 1 1 d . . . C 1
C60 C 0.2624(3) 0.76075(17) 0.13428(10) 0.0206(9) Uani 1 1 d . . . C 1
H60A H 0.198222 0.784889 0.130802 0.031 Uiso 1 1 calc R U . C 1
H60B H 0.296421 0.771626 0.154087 0.031 Uiso 1 1 calc R U . C 1
H60C H 0.249688 0.724559 0.139284 0.031 Uiso 1 1 calc R U . C 1
C61 C 0.3386(3) 0.82064(16) 0.09055(11) 0.0204(9) Uani 1 1 d . . . C 1
H61A H 0.378337 0.822431 0.068536 0.031 Uiso 1 1 calc R U . C 1
H61B H 0.371905 0.834830 0.109256 0.031 Uiso 1 1 calc R U . C 1
H61C H 0.271154 0.841627 0.087473 0.031 Uiso 1 1 calc R U . C 1
C62 C 0.4368(3) 0.73283(16) 0.10801(10) 0.0188(9) Uani 1 1 d . . . C 1
H62A H 0.480494 0.735995 0.087096 0.028 Uiso 1 1 calc R U . C 1
H62B H 0.434588 0.695333 0.113915 0.028 Uiso 1 1 calc R U . C 1
H62C H 0.463350 0.748150 0.127764 0.028 Uiso 1 1 calc R U . C 1
C63 C 0.1655(3) 0.54406(17) 0.03524(10) 0.0149(9) Uani 1 1 d . . . C 1
C64 C 0.0675(4) 0.5418(2) 0.05660(11) 0.0231(11) Uani 1 1 d . . . C 1
H64A H 0.013292 0.540056 0.040627 0.035 Uiso 1 1 calc R U . C 1
H64B H 0.049846 0.573555 0.070072 0.035 Uiso 1 1 calc R U . C 1
H64C H 0.076742 0.510197 0.072773 0.035 Uiso 1 1 calc R U . C 1
C65 C 0.1954(3) 0.49361(17) 0.01509(11) 0.0213(9) Uani 1 1 d . . . C 1
H65A H 0.145204 0.492522 -0.002572 0.032 Uiso 1 1 calc R U . C 1
H65B H 0.198601 0.462495 0.031533 0.032 Uiso 1 1 calc R U . C 1
H65C H 0.261518 0.493528 0.003414 0.032 Uiso 1 1 calc R U . C 1
C66 C 0.1474(4) 0.59161(17) 0.00843(11) 0.0248(10) Uani 1 1 d . . . C 1
H66A H 0.210985 0.595308 -0.004082 0.037 Uiso 1 1 calc R U . C 1
H66B H 0.121735 0.623925 0.020688 0.037 Uiso 1 1 calc R U . C 1
H66C H 0.098090 0.585972 -0.008449 0.037 Uiso 1 1 calc R U . C 1
C67 C 0.2931(3) 0.50550(16) 0.10028(10) 0.0130(9) Uani 1 1 d . . . C 1
C68 C 0.2212(4) 0.51943(18) 0.13187(10) 0.0193(10) Uani 1 1 d . . . C 1
H68A H 0.227894 0.554366 0.139486 0.029 Uiso 1 1 calc R U . C 1
H68B H 0.237985 0.492745 0.151213 0.029 Uiso 1 1 calc R U . C 1
H68C H 0.151686 0.520086 0.125092 0.029 Uiso 1 1 calc R U . C 1
C69 C 0.2855(3) 0.44908(16) 0.09015(11) 0.0218(10) Uani 1 1 d . . . C 1
H69A H 0.215158 0.447296 0.085785 0.033 Uiso 1 1 calc R U . C 1
H69B H 0.309652 0.423470 0.109387 0.033 Uiso 1 1 calc R U . C 1
H69C H 0.326884 0.440655 0.068831 0.033 Uiso 1 1 calc R U . C 1
C70 C 0.4026(3) 0.50434(17) 0.11069(11) 0.0199(9) Uani 1 1 d . . . C 1
H70A H 0.448296 0.494724 0.090550 0.030 Uiso 1 1 calc R U . C 1
H70B H 0.419278 0.478123 0.130301 0.030 Uiso 1 1 calc R U . C 1
H70C H 0.409997 0.539438 0.117822 0.030 Uiso 1 1 calc R U . C 1
C71 C 0.1367(4) 0.65582(19) 0.09484(12) 0.0189(10) Uani 1 1 d . . . C 1
C72 C 0.3192(3) 0.63161(15) 0.11831(9) 0.0131(8) Uani 1 1 d . . . C 1
C73 C 0.6284(3) 0.46602(17) 0.16125(10) 0.0117(9) Uani 1 1 d . . . D 1
C74 C 0.5874(3) 0.51510(17) 0.17423(10) 0.0119(9) Uani 1 1 d . . . D 1
C75 C 0.5041(4) 0.52351(19) 0.19711(11) 0.0159(10) Uani 1 1 d . . . D 1
H75 H 0.478186 0.557796 0.204974 0.019 Uiso 1 1 calc R U . D 1
C76 C 0.4598(3) 0.47987(18) 0.20817(11) 0.0144(9) Uani 1 1 d . . . D 1
H76 H 0.401288 0.484874 0.223168 0.017 Uiso 1 1 calc R U . D 1
C77 C 0.4994(4) 0.42907(18) 0.19771(10) 0.0143(9) Uani 1 1 d . . . D 1
H77 H 0.470288 0.399313 0.205961 0.017 Uiso 1 1 calc R U . D 1
C78 C 0.5833(3) 0.42350(17) 0.17472(10) 0.0116(9) Uani 1 1 d . . . D 1
C79 C 0.8356(3) 0.55473(17) 0.16612(10) 0.0159(9) Uani 1 1 d . . . D 1
C80 C 0.9331(4) 0.5576(2) 0.14458(12) 0.0240(11) Uani 1 1 d . . . D 1
H80A H 0.948509 0.527248 0.129723 0.036 Uiso 1 1 calc R U . D 1
H80B H 0.988562 0.556919 0.160505 0.036 Uiso 1 1 calc R U . D 1
H80C H 0.924712 0.590572 0.129719 0.036 Uiso 1 1 calc R U . D 1
C81 C 0.8039(4) 0.60545(17) 0.18699(11) 0.0223(10) Uani 1 1 d . . . D 1
H81A H 0.801374 0.636899 0.170878 0.033 Uiso 1 1 calc R U . D 1
H81B H 0.853003 0.606186 0.205083 0.033 Uiso 1 1 calc R U . D 1
H81C H 0.737188 0.605236 0.198166 0.033 Uiso 1 1 calc R U . D 1
C82 C 0.8526(4) 0.50795(16) 0.19315(10) 0.0238(10) Uani 1 1 d . . . D 1
H82A H 0.882724 0.475767 0.181425 0.036 Uiso 1 1 calc R U . D 1
H82B H 0.787912 0.503099 0.204380 0.036 Uiso 1 1 calc R U . D 1
H82C H 0.897944 0.514920 0.211023 0.036 Uiso 1 1 calc R U . D 1
C83 C 0.7076(4) 0.59495(16) 0.10121(10) 0.0160(9) Uani 1 1 d . . . D 1
C84 C 0.7794(4) 0.58002(19) 0.06935(11) 0.0198(10) Uani 1 1 d . . . D 1
H84A H 0.773369 0.544578 0.062513 0.030 Uiso 1 1 calc R U . D 1
H84B H 0.848943 0.580198 0.075738 0.030 Uiso 1 1 calc R U . D 1
H84C H 0.761445 0.605837 0.049611 0.030 Uiso 1 1 calc R U . D 1
C85 C 0.7161(4) 0.65022(16) 0.11138(11) 0.0224(10) Uani 1 1 d . . . D 1
H85A H 0.786711 0.651774 0.115406 0.034 Uiso 1 1 calc R U . D 1
H85B H 0.675656 0.658440 0.132928 0.034 Uiso 1 1 calc R U . D 1
H85C H 0.691293 0.676118 0.092370 0.034 Uiso 1 1 calc R U . D 1
C86 C 0.5974(3) 0.59612(16) 0.09066(11) 0.0181(9) Uani 1 1 d . . . D 1
H86A H 0.582805 0.619940 0.069702 0.027 Uiso 1 1 calc R U . D 1
H86B H 0.551223 0.608851 0.110032 0.027 Uiso 1 1 calc R U . D 1
H86C H 0.588496 0.560312 0.085564 0.027 Uiso 1 1 calc R U . D 1
C87 C 0.8212(3) 0.32863(17) 0.15953(11) 0.0153(9) Uani 1 1 d . . . D 1
C88 C 0.9046(3) 0.30504(17) 0.13337(10) 0.0176(9) Uani 1 1 d . . . D 1
H88A H 0.879799 0.279410 0.119534 0.026 Uiso 1 1 calc R U . D 1
H88B H 0.963511 0.287185 0.146320 0.026 Uiso 1 1 calc R U . D 1
H88C H 0.923744 0.333515 0.117612 0.026 Uiso 1 1 calc R U . D 1
C89 C 0.7837(3) 0.28367(16) 0.18253(10) 0.0181(9) Uani 1 1 d . . . D 1
H89A H 0.756786 0.260318 0.167433 0.027 Uiso 1 1 calc R U . D 1
H89B H 0.730574 0.299100 0.199058 0.027 Uiso 1 1 calc R U . D 1
H89C H 0.839893 0.263173 0.195654 0.027 Uiso 1 1 calc R U . D 1
C90 C 0.8635(3) 0.36384(16) 0.18434(10) 0.0166(8) Uani 1 1 d . . . D 1
H90A H 0.897816 0.389147 0.170431 0.025 Uiso 1 1 calc R U . D 1
H90B H 0.911450 0.341586 0.199998 0.025 Uiso 1 1 calc R U . D 1
H90C H 0.808116 0.383195 0.198378 0.025 Uiso 1 1 calc R U . D 1
C91 C 0.6695(3) 0.33721(16) 0.09970(10) 0.0132(8) Uani 1 1 d . . . D 1
C92 C 0.7355(3) 0.33985(17) 0.06619(10) 0.0193(9) Uani 1 1 d . . . D 1
H92A H 0.701323 0.329001 0.046403 0.029 Uiso 1 1 calc R U . D 1
H92B H 0.800124 0.316007 0.069394 0.029 Uiso 1 1 calc R U . D 1
H92C H 0.747335 0.376225 0.061321 0.029 Uiso 1 1 calc R U . D 1
C93 C 0.6621(3) 0.27905(16) 0.10960(11) 0.0199(9) Uani 1 1 d . . . D 1
H93A H 0.627839 0.264948 0.091102 0.030 Uiso 1 1 calc R U . D 1
H93B H 0.623755 0.276839 0.131883 0.030 Uiso 1 1 calc R U . D 1
H93C H 0.729932 0.258257 0.112120 0.030 Uiso 1 1 calc R U . D 1
C94 C 0.5621(3) 0.36711(16) 0.09322(10) 0.0175(9) Uani 1 1 d . . . D 1
H94A H 0.563331 0.405054 0.089052 0.026 Uiso 1 1 calc R U . D 1
H94B H 0.518607 0.361604 0.113858 0.026 Uiso 1 1 calc R U . D 1
H94C H 0.535871 0.353741 0.072615 0.026 Uiso 1 1 calc R U . D 1
C95 C 0.8635(4) 0.44431(19) 0.10623(12) 0.0191(10) Uani 1 1 d . . . D 1
C96 C 0.6796(3) 0.46876(15) 0.08236(10) 0.0152(8) Uani 1 1 d . . . D 1
C97 C 1.3487(3) 0.23648(16) 0.23042(10) 0.0118(8) Uani 1 1 d . . . E 1
C98 C 1.4001(3) 0.18701(18) 0.22108(10) 0.0127(9) Uani 1 1 d . . . E 1
C99 C 1.4923(3) 0.17860(18) 0.20246(10) 0.0137(9) Uani 1 1 d . . . E 1
H99 H 1.524278 0.144074 0.196661 0.016 Uiso 1 1 calc R U . E 1
C100 C 1.5349(4) 0.22276(18) 0.19282(11) 0.0162(10) Uani 1 1 d . . . E 1
H100 H 1.596843 0.218224 0.179668 0.019 Uiso 1 1 calc R U . E 1
C101 C 1.4904(4) 0.27369(19) 0.20165(11) 0.0176(10) Uani 1 1 d . . . E 1
H101 H 1.521250 0.303554 0.195214 0.021 Uiso 1 1 calc R U . E 1
C102 C 1.3980(3) 0.27883(17) 0.22046(10) 0.0135(9) Uani 1 1 d . . . E 1
C103 C 1.2947(4) 0.12165(18) 0.29845(11) 0.0193(10) Uani 1 1 d . . . E 1
C104 C 1.2035(4) 0.1130(2) 0.32219(11) 0.0275(12) Uani 1 1 d . . . E 1
H10D H 1.154908 0.146196 0.322827 0.041 Uiso 1 1 calc R U . E 1
H10E H 1.225906 0.101726 0.346026 0.041 Uiso 1 1 calc R U . E 1
H10F H 1.171555 0.085566 0.312855 0.041 Uiso 1 1 calc R U . E 1
C105 C 1.3675(3) 0.06849(17) 0.29346(11) 0.0246(10) Uani 1 1 d . . . E 1
H10G H 1.330870 0.043161 0.283822 0.037 Uiso 1 1 calc R U . E 1
H10H H 1.394532 0.054145 0.316211 0.037 Uiso 1 1 calc R U . E 1
H10I H 1.422983 0.074562 0.277196 0.037 Uiso 1 1 calc R U . E 1
C106 C 1.3524(3) 0.15771(17) 0.31671(11) 0.0226(10) Uani 1 1 d . . . E 1
H10J H 1.404216 0.168509 0.300469 0.034 Uiso 1 1 calc R U . E 1
H10K H 1.384356 0.138569 0.337494 0.034 Uiso 1 1 calc R U . E 1
H10L H 1.305625 0.189225 0.323905 0.034 Uiso 1 1 calc R U . E 1
C107 C 1.1684(3) 0.12137(16) 0.23246(11) 0.0149(9) Uani 1 1 d . . . E 1
C108 C 1.0588(3) 0.13842(18) 0.24576(11) 0.0196(10) Uani 1 1 d . . . E 1
H10M H 1.040627 0.177136 0.243386 0.029 Uiso 1 1 calc R U . E 1
H10N H 1.052368 0.126460 0.270532 0.029 Uiso 1 1 calc R U . E 1
H10O H 1.013748 0.122534 0.231834 0.029 Uiso 1 1 calc R U . E 1
C109 C 1.1965(3) 0.06088(16) 0.23612(12) 0.0238(10) Uani 1 1 d . . . E 1
H10P H 1.153885 0.045125 0.221123 0.036 Uiso 1 1 calc R U . E 1
H10Q H 1.186303 0.048721 0.260670 0.036 Uiso 1 1 calc R U . E 1
H10R H 1.267374 0.050068 0.228919 0.036 Uiso 1 1 calc R U . E 1
C110 C 1.1791(3) 0.13773(17) 0.19306(10) 0.0199(9) Uani 1 1 d . . . E 1
H11A H 1.245367 0.121140 0.183902 0.030 Uiso 1 1 calc R U . E 1
H11B H 1.172503 0.176370 0.190047 0.030 Uiso 1 1 calc R U . E 1
H11C H 1.126316 0.126075 0.180210 0.030 Uiso 1 1 calc R U . E 1
C111 C 1.2940(3) 0.34890(17) 0.29792(11) 0.0184(9) Uani 1 1 d . . . E 1
C112 C 1.2040(3) 0.36904(19) 0.32267(11) 0.0273(11) Uani 1 1 d . . . E 1
H11D H 1.170929 0.404295 0.313958 0.041 Uiso 1 1 calc R U . E 1
H11E H 1.228069 0.371111 0.346347 0.041 Uiso 1 1 calc R U . E 1
H11F H 1.155829 0.344527 0.323430 0.041 Uiso 1 1 calc R U . E 1
C113 C 1.3656(4) 0.38970(18) 0.29284(12) 0.0269(10) Uani 1 1 d . . . E 1
H11G H 1.420088 0.377024 0.275997 0.040 Uiso 1 1 calc R U . E 1
H11H H 1.394267 0.394153 0.315432 0.040 Uiso 1 1 calc R U . E 1
H11I H 1.328018 0.423786 0.283870 0.040 Uiso 1 1 calc R U . E 1
C114 C 1.3560(4) 0.29882(17) 0.31531(11) 0.0259(10) Uani 1 1 d . . . E 1
H11J H 1.407479 0.282669 0.298476 0.039 Uiso 1 1 calc R U . E 1
H11K H 1.311538 0.273555 0.322657 0.039 Uiso 1 1 calc R U . E 1
H11L H 1.388700 0.308251 0.335904 0.039 Uiso 1 1 calc R U . E 1
C115 C 1.1623(4) 0.38456(18) 0.23356(11) 0.0191(10) Uani 1 1 d . . . E 1
C116 C 1.0540(3) 0.38484(17) 0.24876(11) 0.0195(9) Uani 1 1 d . . . E 1
H11M H 1.007118 0.412601 0.236185 0.029 Uiso 1 1 calc R U . E 1
H11N H 1.051430 0.391798 0.273783 0.029 Uiso 1 1 calc R U . E 1
H11O H 1.034801 0.350299 0.245916 0.029 Uiso 1 1 calc R U . E 1
C117 C 1.1901(4) 0.43945(16) 0.23708(12) 0.0250(10) Uani 1 1 d . . . E 1
H11P H 1.260934 0.438543 0.229837 0.038 Uiso 1 1 calc R U . E 1
H11Q H 1.179933 0.449039 0.261609 0.038 Uiso 1 1 calc R U . E 1
H11R H 1.147291 0.465776 0.222055 0.038 Uiso 1 1 calc R U . E 1
C118 C 1.1670(3) 0.37470(16) 0.19392(10) 0.0221(9) Uani 1 1 d . . . E 1
H11S H 1.114621 0.400167 0.181992 0.033 Uiso 1 1 calc R U . E 1
H11T H 1.156151 0.338575 0.190721 0.033 Uiso 1 1 calc R U . E 1
H11U H 1.233313 0.379109 0.183902 0.033 Uiso 1 1 calc R U . E 1
C119 C 1.1251(4) 0.25214(19) 0.29129(12) 0.0182(10) Uani 1 1 d . . . E 1
C120 C 1.1225(3) 0.25624(15) 0.22336(10) 0.0139(8) Uani 1 1 d . . . E 1
C121 C 0.6514(3) 0.06095(18) 0.36674(11) 0.0154(9) Uani 1 1 d . . . F 1
C122 C 0.5998(4) 0.01951(18) 0.37590(11) 0.0164(9) Uani 1 1 d . . . F 1
C123 C 0.5073(4) 0.02512(19) 0.39417(11) 0.0173(10) Uani 1 1 d . . . F 1
H123 H 0.475068 -0.004517 0.399754 0.021 Uiso 1 1 calc R U . F 1
C124 C 0.4636(3) 0.07573(19) 0.40399(11) 0.0172(10) Uani 1 1 d . . . F 1
H124 H 0.401309 0.080409 0.416983 0.021 Uiso 1 1 calc R U . F 1
C125 C 0.5093(3) 0.11953(19) 0.39512(10) 0.0148(9) Uani 1 1 d . . . F 1
H125 H 0.478748 0.154043 0.401439 0.018 Uiso 1 1 calc R U . F 1
C126 C 0.6021(3) 0.11092(18) 0.37656(10) 0.0121(9) Uani 1 1 d . . . F 1
C127 C 0.7071(4) -0.0527(2) 0.29958(12) 0.0258(11) Uani 1 1 d . . . F 1
C128 C 0.7980(4) -0.0722(2) 0.27501(12) 0.0380(13) Uani 1 1 d . . . F 1
H12D H 0.774597 -0.074448 0.251254 0.057 Uiso 1 1 calc R U . F 1
H12E H 0.831826 -0.107258 0.283756 0.057 Uiso 1 1 calc R U . F 1
H12F H 0.845277 -0.047210 0.274397 0.057 Uiso 1 1 calc R U . F 1
C129 C 0.6387(4) -0.0931(2) 0.30403(13) 0.0350(12) Uani 1 1 d . . . F 1
H12G H 0.609118 -0.096698 0.281458 0.053 Uiso 1 1 calc R U . F 1
H12H H 0.584871 -0.081632 0.321375 0.053 Uiso 1 1 calc R U . F 1
H12I H 0.677535 -0.127370 0.312164 0.053 Uiso 1 1 calc R U . F 1
C130 C 0.6489(4) -0.0019(2) 0.28144(13) 0.0378(13) Uani 1 1 d . . . F 1
H13D H 0.692816 0.024716 0.278108 0.057 Uiso 1 1 calc R U . F 1
H13E H 0.589907 0.011924 0.296123 0.057 Uiso 1 1 calc R U . F 1
H13F H 0.626855 -0.009962 0.258533 0.057 Uiso 1 1 calc R U . F 1
C131 C 0.8355(4) -0.08633(18) 0.36490(12) 0.0205(10) Uani 1 1 d . . . F 1
C132 C 0.9421(4) -0.08790(18) 0.35012(13) 0.0309(11) Uani 1 1 d . . . F 1
H13G H 0.943562 -0.092639 0.324795 0.046 Uiso 1 1 calc R U . F 1
H13H H 0.987102 -0.117518 0.361735 0.046 Uiso 1 1 calc R U . F 1
H13I H 0.964336 -0.054561 0.354297 0.046 Uiso 1 1 calc R U . F 1
C133 C 0.8063(4) -0.14133(19) 0.36177(15) 0.0378(13) Uani 1 1 d . . . F 1
H13J H 0.809738 -0.149764 0.336989 0.057 Uiso 1 1 calc R U . F 1
H13K H 0.737573 -0.140915 0.371269 0.057 Uiso 1 1 calc R U . F 1
H13L H 0.853082 -0.168214 0.375061 0.057 Uiso 1 1 calc R U . F 1
C134 C 0.8290(4) -0.07619(18) 0.40415(11) 0.0320(11) Uani 1 1 d . . . F 1
H13M H 0.848082 -0.041781 0.407542 0.048 Uiso 1 1 calc R U . F 1
H13N H 0.874979 -0.104227 0.416844 0.048 Uiso 1 1 calc R U . F 1
H13O H 0.759921 -0.076066 0.413167 0.048 Uiso 1 1 calc R U . F 1
C135 C 0.7043(4) 0.17564(19) 0.29966(11) 0.0224(10) Uani 1 1 d . . . F 1
C136 C 0.7919(4) 0.1826(2) 0.27400(12) 0.0301(13) Uani 1 1 d . . . F 1
H13P H 0.765521 0.196311 0.251037 0.045 Uiso 1 1 calc R U . F 1
H13Q H 0.836159 0.148316 0.271488 0.045 Uiso 1 1 calc R U . F 1
H13R H 0.830232 0.207680 0.283040 0.045 Uiso 1 1 calc R U . F 1
C137 C 0.6341(4) 0.22811(19) 0.30441(13) 0.0366(12) Uani 1 1 d . . . F 1
H13S H 0.600100 0.240039 0.282384 0.055 Uiso 1 1 calc R U . F 1
H13T H 0.673219 0.254631 0.310823 0.055 Uiso 1 1 calc R U . F 1
H13U H 0.583779 0.223503 0.323099 0.055 Uiso 1 1 calc R U . F 1
C138 C 0.6422(4) 0.1377(2) 0.28292(12) 0.0333(12) Uani 1 1 d . . . F 1
H13V H 0.610095 0.155457 0.261732 0.050 Uiso 1 1 calc R U . F 1
H13W H 0.590254 0.128919 0.299893 0.050 Uiso 1 1 calc R U . F 1
H13X H 0.687373 0.105151 0.276679 0.050 Uiso 1 1 calc R U . F 1
C139 C 0.8370(3) 0.17452(19) 0.36377(11) 0.0207(10) Uani 1 1 d . . . F 1
C140 C 0.9445(4) 0.1575(2) 0.34847(12) 0.0215(10) Uani 1 1 d . . . F 1
H14D H 0.962498 0.118791 0.350391 0.032 Uiso 1 1 calc R U . F 1
H14E H 0.991948 0.172990 0.361604 0.032 Uiso 1 1 calc R U . F 1
H14F H 0.947353 0.170001 0.323693 0.032 Uiso 1 1 calc R U . F 1
C141 C 0.8103(4) 0.23559(18) 0.35987(14) 0.0339(11) Uani 1 1 d . . . F 1
H14G H 0.819361 0.247415 0.335193 0.051 Uiso 1 1 calc R U . F 1
H14H H 0.854582 0.251064 0.374385 0.051 Uiso 1 1 calc R U . F 1
H14I H 0.740028 0.247044 0.367561 0.051 Uiso 1 1 calc R U . F 1
C142 C 0.8313(4) 0.1596(2) 0.40285(11) 0.0308(11) Uani 1 1 d . . . F 1
H14J H 0.841645 0.120943 0.406547 0.046 Uiso 1 1 calc R U . F 1
H14K H 0.764972 0.175001 0.412565 0.046 Uiso 1 1 calc R U . F 1
H14L H 0.883718 0.173295 0.414664 0.046 Uiso 1 1 calc R U . F 1
C143 C 0.8765(4) 0.04497(19) 0.30656(12) 0.0188(10) Uani 1 1 d . . . F 1
C144 C 0.8782(3) 0.04048(18) 0.37474(12) 0.0254(10) Uani 1 1 d . . . F 1
C145 C 0.6311(3) 0.16665(17) 0.55953(11) 0.0150(9) Uani 1 1 d . . . G 1
C146 C 0.5906(4) 0.21531(17) 0.57294(10) 0.0132(9) Uani 1 1 d . . . G 1
C147 C 0.5081(4) 0.22305(19) 0.59573(10) 0.0145(9) Uani 1 1 d . . . G 1
H147 H 0.483055 0.257042 0.604219 0.017 Uiso 1 1 calc R U . G 1
C148 C 0.4624(4) 0.17993(19) 0.60596(11) 0.0170(10) Uani 1 1 d . . . G 1
H148 H 0.403747 0.184799 0.620889 0.020 Uiso 1 1 calc R U . G 1
C149 C 0.5013(3) 0.12949(18) 0.59465(10) 0.0141(9) Uani 1 1 d . . . G 1
H149 H 0.471146 0.099743 0.602110 0.017 Uiso 1 1 calc R U . G 1
C150 C 0.5856(3) 0.12431(18) 0.57213(10) 0.0143(9) Uani 1 1 d . . . G 1
C151 C 0.8368(4) 0.25738(19) 0.56431(11) 0.0216(10) Uani 1 1 d . . . G 1
C152 C 0.9382(4) 0.2556(2) 0.54437(13) 0.0269(12) Uani 1 1 d . . . G 1
H15A H 0.957370 0.221311 0.533737 0.040 Uiso 1 1 calc R U . G 1
H15B H 0.989734 0.260099 0.560722 0.040 Uiso 1 1 calc R U . G 1
H15C H 0.932269 0.284147 0.525886 0.040 Uiso 1 1 calc R U . G 1
C153 C 0.8098(4) 0.3078(2) 0.58358(12) 0.0326(11) Uani 1 1 d . . . G 1
H15D H 0.814454 0.338352 0.567189 0.049 Uiso 1 1 calc R U . G 1
H15E H 0.856606 0.307144 0.602648 0.049 Uiso 1 1 calc R U . G 1
H15F H 0.740902 0.310786 0.593394 0.049 Uiso 1 1 calc R U . G 1
C154 C 0.8484(4) 0.2103(2) 0.59250(12) 0.0354(12) Uani 1 1 d . . . G 1
H15G H 0.871927 0.176997 0.581054 0.053 Uiso 1 1 calc R U . G 1
H15H H 0.783198 0.208955 0.604503 0.053 Uiso 1 1 calc R U . G 1
H15I H 0.897490 0.215244 0.609687 0.053 Uiso 1 1 calc R U . G 1
C155 C 0.7106(4) 0.29463(19) 0.49937(11) 0.0210(10) Uani 1 1 d . . . G 1
C156 C 0.7806(4) 0.27917(18) 0.46772(11) 0.0241(11) Uani 1 1 d . . . G 1
H15J H 0.764929 0.305851 0.448304 0.036 Uiso 1 1 calc R U . G 1
H15K H 0.770949 0.244555 0.460354 0.036 Uiso 1 1 calc R U . G 1
H15L H 0.850713 0.277178 0.474214 0.036 Uiso 1 1 calc R U . G 1
C157 C 0.7268(5) 0.35123(19) 0.50849(13) 0.0444(15) Uani 1 1 d . . . G 1
H15M H 0.704024 0.376827 0.489082 0.067 Uiso 1 1 calc R U . G 1
H15N H 0.798436 0.350659 0.512093 0.067 Uiso 1 1 calc R U . G 1
H15O H 0.687884 0.361567 0.530003 0.067 Uiso 1 1 calc R U . G 1
C158 C 0.6009(4) 0.3008(2) 0.49011(13) 0.0383(13) Uani 1 1 d . . . G 1
H15P H 0.586810 0.327426 0.470566 0.057 Uiso 1 1 calc R U . G 1
H15Q H 0.558062 0.312238 0.510588 0.057 Uiso 1 1 calc R U . G 1
H15R H 0.586792 0.266792 0.483201 0.057 Uiso 1 1 calc R U . G 1
C159 C 0.8234(4) 0.0301(2) 0.55882(11) 0.0218(10) Uani 1 1 d . . . G 1
C160 C 0.9128(4) 0.00904(19) 0.53440(13) 0.0317(11) Uani 1 1 d . . . G 1
H16D H 0.894853 -0.018407 0.520362 0.048 Uiso 1 1 calc R U . G 1
H16E H 0.971113 -0.006101 0.548513 0.048 Uiso 1 1 calc R U . G 1
H16F H 0.929621 0.038174 0.518734 0.048 Uiso 1 1 calc R U . G 1
C161 C 0.7886(4) -0.01377(19) 0.58134(12) 0.0305(11) Uani 1 1 d . . . G 1
H16G H 0.777276 -0.041787 0.566444 0.046 Uiso 1 1 calc R U . G 1
H16H H 0.725599 0.000234 0.593905 0.046 Uiso 1 1 calc R U . G 1
H16I H 0.840137 -0.028357 0.598349 0.046 Uiso 1 1 calc R U . G 1
C162 C 0.8615(4) 0.0678(2) 0.58355(12) 0.0344(12) Uani 1 1 d . . . G 1
H16J H 0.895649 0.093023 0.569493 0.052 Uiso 1 1 calc R U . G 1
H16K H 0.908768 0.046910 0.600055 0.052 Uiso 1 1 calc R U . G 1
H16L H 0.804132 0.087184 0.596680 0.052 Uiso 1 1 calc R U . G 1
C163 C 0.6834(4) 0.03714(18) 0.49725(11) 0.0213(10) Uani 1 1 d . . . G 1
C164 C 0.7499(4) 0.04276(19) 0.46432(11) 0.0323(12) Uani 1 1 d . . . G 1
H16M H 0.727933 0.023516 0.445503 0.048 Uiso 1 1 calc R U . G 1
H16N H 0.820123 0.028024 0.469545 0.048 Uiso 1 1 calc R U . G 1
H16O H 0.744303 0.080332 0.456764 0.048 Uiso 1 1 calc R U . G 1
C165 C 0.6814(4) -0.02201(19) 0.50559(13) 0.0342(12) Uani 1 1 d . . . G 1
H16P H 0.656915 -0.037052 0.485305 0.051 Uiso 1 1 calc R U . G 1
H16Q H 0.636408 -0.026095 0.526049 0.051 Uiso 1 1 calc R U . G 1
H16R H 0.749533 -0.040617 0.510743 0.051 Uiso 1 1 calc R U . G 1
C166 C 0.5724(4) 0.0615(2) 0.48998(12) 0.0328(11) Uani 1 1 d . . . G 1
H16S H 0.567467 0.099299 0.483131 0.049 Uiso 1 1 calc R U . G 1
H16T H 0.530724 0.057276 0.511278 0.049 Uiso 1 1 calc R U . G 1
H16U H 0.548757 0.043406 0.470922 0.049 Uiso 1 1 calc R U . G 1
C167 C 0.8629(4) 0.14620(19) 0.50203(11) 0.0203(10) Uani 1 1 d . . . G 1
C168 C 0.6688(4) 0.1714(2) 0.48286(11) 0.0287(11) Uani 1 1 d . . . G 1
C169 C 0.3511(4) 0.33610(18) 0.43101(10) 0.0167(9) Uani 1 1 d . . . H 1
C170 C 0.4034(3) 0.28583(17) 0.42256(10) 0.0112(9) Uani 1 1 d . . . H 1
C171 C 0.4935(4) 0.27758(18) 0.40352(11) 0.0149(10) Uani 1 1 d . . . H 1
H171 H 0.525436 0.242869 0.398078 0.018 Uiso 1 1 calc R U . H 1
C172 C 0.5366(4) 0.32202(19) 0.39244(11) 0.0182(10) Uani 1 1 d . . . H 1
H172 H 0.598750 0.317336 0.379361 0.022 Uiso 1 1 calc R U . H 1
C173 C 0.4894(3) 0.37301(18) 0.40040(10) 0.0156(9) Uani 1 1 d . . . H 1
H173 H 0.517937 0.403145 0.392599 0.019 Uiso 1 1 calc R U . H 1
C174 C 0.4000(4) 0.37842(17) 0.41990(10) 0.0150(9) Uani 1 1 d . . . H 1
C175 C 0.2920(4) 0.2205(2) 0.49977(12) 0.0239(11) Uani 1 1 d . . . H 1
C176 C 0.2020(4) 0.2142(2) 0.52341(11) 0.0275(12) Uani 1 1 d . . . H 1
H17D H 0.162739 0.190918 0.512869 0.041 Uiso 1 1 calc R U . H 1
H17E H 0.159868 0.248992 0.526321 0.041 Uiso 1 1 calc R U . H 1
H17F H 0.224964 0.198622 0.546417 0.041 Uiso 1 1 calc R U . H 1
C177 C 0.3640(4) 0.1695(2) 0.49631(15) 0.0435(14) Uani 1 1 d . . . H 1
H17G H 0.327859 0.142486 0.488619 0.065 Uiso 1 1 calc R U . H 1
H17H H 0.393694 0.157764 0.519102 0.065 Uiso 1 1 calc R U . H 1
H17I H 0.417427 0.174753 0.478956 0.065 Uiso 1 1 calc R U . H 1
C178 C 0.3499(4) 0.2599(2) 0.51818(14) 0.0450(15) Uani 1 1 d . . . H 1
H17J H 0.405929 0.267778 0.502772 0.067 Uiso 1 1 calc R U . H 1
H17K H 0.376044 0.243251 0.540543 0.067 Uiso 1 1 calc R U . H 1
H17L H 0.303259 0.292859 0.522559 0.067 Uiso 1 1 calc R U . H 1
C179 C 0.1711(4) 0.22248(19) 0.43290(11) 0.0218(10) Uani 1 1 d . . . H 1
C180 C 0.0608(3) 0.23884(19) 0.44632(12) 0.0225(10) Uani 1 1 d . . . H 1
H18D H 0.039886 0.277204 0.442220 0.034 Uiso 1 1 calc R U . H 1
H18E H 0.055868 0.229341 0.471548 0.034 Uiso 1 1 calc R U . H 1
H18F H 0.016949 0.220328 0.433697 0.034 Uiso 1 1 calc R U . H 1
C181 C 0.1831(4) 0.2375(2) 0.39404(12) 0.0318(11) Uani 1 1 d . . . H 1
H18G H 0.251806 0.223330 0.385800 0.048 Uiso 1 1 calc R U . H 1
H18H H 0.170618 0.276217 0.390352 0.048 Uiso 1 1 calc R U . H 1
H18I H 0.134819 0.222724 0.380880 0.048 Uiso 1 1 calc R U . H 1
C182 C 0.1999(4) 0.1614(2) 0.43679(15) 0.0405(13) Uani 1 1 d . . . H 1
H18J H 0.153650 0.145404 0.423480 0.061 Uiso 1 1 calc R U . H 1
H18K H 0.195397 0.149686 0.461671 0.061 Uiso 1 1 calc R U . H 1
H18L H 0.268997 0.150501 0.427701 0.061 Uiso 1 1 calc R U . H 1
C183 C 0.2966(4) 0.45173(19) 0.49563(11) 0.0230(10) Uani 1 1 d . . . H 1
C184 C 0.2082(4) 0.47332(19) 0.52036(12) 0.0309(11) Uani 1 1 d . . . H 1
H18M H 0.173022 0.507378 0.510419 0.046 Uiso 1 1 calc R U . H 1
H18N H 0.233858 0.478312 0.543365 0.046 Uiso 1 1 calc R U . H 1
H18O H 0.161452 0.448076 0.523097 0.046 Uiso 1 1 calc R U . H 1
C185 C 0.3654(4) 0.4932(2) 0.48987(13) 0.0403(14) Uani 1 1 d . . . H 1
H18P H 0.421668 0.480091 0.473852 0.060 Uiso 1 1 calc R U . H 1
H18Q H 0.391538 0.499882 0.512454 0.060 Uiso 1 1 calc R U . H 1
H18R H 0.326923 0.526261 0.479637 0.060 Uiso 1 1 calc R U . H 1
C186 C 0.3543(4) 0.4011(2) 0.51423(13) 0.0429(14) Uani 1 1 d . . . H 1
H18S H 0.310285 0.374500 0.517523 0.064 Uiso 1 1 calc R U . H 1
H18T H 0.375488 0.409481 0.537174 0.064 Uiso 1 1 calc R U . H 1
H18U H 0.413714 0.387094 0.499826 0.064 Uiso 1 1 calc R U . H 1
C187 C 0.1630(4) 0.48395(17) 0.43209(11) 0.0190(10) Uani 1 1 d . . . H 1
C188 C 0.0565(3) 0.48608(18) 0.44781(12) 0.0273(10) Uani 1 1 d . . . H 1
H18V H 0.010077 0.513705 0.434975 0.041 Uiso 1 1 calc R U . H 1
H18W H 0.055523 0.494202 0.472607 0.041 Uiso 1 1 calc R U . H 1
H18X H 0.035683 0.451711 0.445938 0.041 Uiso 1 1 calc R U . H 1
C189 C 0.1633(4) 0.47202(19) 0.39256(11) 0.0316(11) Uani 1 1 d . . . H 1
H18Y H 0.119695 0.501049 0.379844 0.047 Uiso 1 1 calc R U . H 1
H18Z H 0.138299 0.438826 0.390338 0.047 Uiso 1 1 calc R U . H 1
H110 H 0.232155 0.468664 0.382604 0.047 Uiso 1 1 calc R U . H 1
C190 C 0.1931(4) 0.53852(19) 0.43256(13) 0.0336(12) Uani 1 1 d . . . H 1
H19A H 0.259457 0.537661 0.420944 0.050 Uiso 1 1 calc R U . H 1
H19B H 0.195753 0.548056 0.456948 0.050 Uiso 1 1 calc R U . H 1
H19C H 0.143257 0.564858 0.420104 0.050 Uiso 1 1 calc R U . H 1
C191 C 0.1278(4) 0.35373(19) 0.49201(12) 0.0189(10) Uani 1 1 d . . . H 1
C192 C 0.1214(3) 0.35569(19) 0.42398(12) 0.0267(10) Uani 1 1 d . . . H 1
C193 C 0.3707(3) 0.43472(18) 0.63713(10) 0.0139(9) Uani 1 1 d . . . I 1
C194 C 0.4143(4) 0.47712(18) 0.62306(10) 0.0145(9) Uani 1 1 d . . . I 1
C195 C 0.4964(3) 0.47166(18) 0.59944(11) 0.0160(9) Uani 1 1 d . . . I 1
H195 H 0.524713 0.501512 0.590826 0.019 Uiso 1 1 calc R U . I 1
C196 C 0.5361(4) 0.42057(18) 0.58876(11) 0.0160(9) Uani 1 1 d . . . I 1
H196 H 0.592764 0.415769 0.572896 0.019 Uiso 1 1 calc R U . I 1
C197 C 0.4945(3) 0.37740(19) 0.60083(11) 0.0161(10) Uani 1 1 d . . . I 1
H197 H 0.521107 0.342942 0.593401 0.019 Uiso 1 1 calc R U . I 1
C198 C 0.4122(3) 0.38575(18) 0.62428(10) 0.0133(9) Uani 1 1 d . . . I 1
C199 C 0.1786(4) 0.57274(18) 0.63941(11) 0.0189(10) Uani 1 1 d . . . I 1
C200 C 0.0934(4) 0.59459(18) 0.66531(12) 0.0291(11) Uani 1 1 d . . . I 1
H20D H 0.032227 0.608511 0.652355 0.044 Uiso 1 1 calc R U . I 1
H20E H 0.113303 0.623091 0.677843 0.044 Uiso 1 1 calc R U . I 1
H20F H 0.080252 0.566102 0.682245 0.044 Uiso 1 1 calc R U . I 1
C201 C 0.2137(4) 0.61792(18) 0.61761(12) 0.0281(10) Uani 1 1 d . . . I 1
H20G H 0.273023 0.603929 0.603133 0.042 Uiso 1 1 calc R U . I 1
H20H H 0.231236 0.643544 0.633256 0.042 Uiso 1 1 calc R U . I 1
H20I H 0.159599 0.635464 0.602374 0.042 Uiso 1 1 calc R U . I 1
C202 C 0.1378(4) 0.53791(19) 0.61458(12) 0.0316(11) Uani 1 1 d . . . I 1
H20J H 0.093191 0.560307 0.597931 0.047 Uiso 1 1 calc R U . I 1
H20K H 0.100069 0.513832 0.628195 0.047 Uiso 1 1 calc R U . I 1
H20L H 0.194055 0.517191 0.601644 0.047 Uiso 1 1 calc R U . I 1
C203 C 0.3301(3) 0.56233(17) 0.69872(10) 0.0180(9) Uani 1 1 d . . . I 1
C204 C 0.2653(4) 0.55915(18) 0.73275(10) 0.0268(10) Uani 1 1 d . . . I 1
H20M H 0.198739 0.581027 0.729416 0.040 Uiso 1 1 calc R U . I 1
H20N H 0.298160 0.572132 0.752057 0.040 Uiso 1 1 calc R U . I 1
H20O H 0.257764 0.522258 0.738415 0.040 Uiso 1 1 calc R U . I 1
C205 C 0.3397(4) 0.62020(17) 0.68972(11) 0.0241(10) Uani 1 1 d . . . I 1
H20P H 0.381747 0.622437 0.668287 0.036 Uiso 1 1 calc R U . I 1
H20Q H 0.370820 0.633884 0.709166 0.036 Uiso 1 1 calc R U . I 1
H20R H 0.272668 0.641325 0.685959 0.036 Uiso 1 1 calc R U . I 1
C206 C 0.4390(3) 0.53261(18) 0.70505(11) 0.0266(10) Uani 1 1 d . . . I 1
H20S H 0.480114 0.534845 0.683390 0.040 Uiso 1 1 calc R U . I 1
H20T H 0.437529 0.495329 0.711956 0.040 Uiso 1 1 calc R U . I 1
H20U H 0.468142 0.548901 0.723815 0.040 Uiso 1 1 calc R U . I 1
C207 C 0.1691(3) 0.34522(19) 0.63079(11) 0.0219(10) Uani 1 1 d . . . I 1
C208 C 0.0685(4) 0.3426(2) 0.65046(14) 0.0316(13) Uani 1 1 d . . . I 1
H20V H 0.018413 0.337276 0.633752 0.047 Uiso 1 1 calc R U . I 1
H20W H 0.045226 0.375764 0.662011 0.047 Uiso 1 1 calc R U . I 1
H20X H 0.077588 0.312914 0.668186 0.047 Uiso 1 1 calc R U . I 1
C209 C 0.2006(4) 0.29569(19) 0.61007(12) 0.0301(11) Uani 1 1 d . . . I 1
H20Y H 0.152622 0.295627 0.591472 0.045 Uiso 1 1 calc R U . I 1
H20Z H 0.201189 0.264065 0.625907 0.045 Uiso 1 1 calc R U . I 1
H210 H 0.268092 0.295566 0.599527 0.045 Uiso 1 1 calc R U . I 1
C210 C 0.1539(4) 0.3940(2) 0.60381(12) 0.0334(12) Uani 1 1 d . . . I 1
H21D H 0.218450 0.397355 0.591955 0.050 Uiso 1 1 calc R U . I 1
H21E H 0.128033 0.426195 0.616168 0.050 Uiso 1 1 calc R U . I 1
H21F H 0.105517 0.389036 0.586368 0.050 Uiso 1 1 calc R U . I 1
C211 C 0.2913(3) 0.30673(18) 0.69722(10) 0.0170(9) Uani 1 1 d . . . I 1
C212 C 0.2163(4) 0.31982(19) 0.72793(11) 0.0227(11) Uani 1 1 d . . . I 1
H21G H 0.147869 0.319879 0.720280 0.034 Uiso 1 1 calc R U . I 1
H21H H 0.220920 0.354861 0.735878 0.034 Uiso 1 1 calc R U . I 1
H21I H 0.232115 0.293100 0.747323 0.034 Uiso 1 1 calc R U . I 1
C213 C 0.2824(4) 0.25014(17) 0.68626(12) 0.0305(11) Uani 1 1 d . . . I 1
H21J H 0.212675 0.249628 0.680208 0.046 Uiso 1 1 calc R U . I 1
H21K H 0.301555 0.224249 0.705854 0.046 Uiso 1 1 calc R U . I 1
H21L H 0.327207 0.241067 0.665836 0.046 Uiso 1 1 calc R U . I 1
C214 C 0.3998(3) 0.30361(18) 0.70802(12) 0.0265(10) Uani 1 1 d . . . I 1
H21M H 0.445755 0.292087 0.688331 0.040 Uiso 1 1 calc R U . I 1
H21N H 0.413480 0.278128 0.728201 0.040 Uiso 1 1 calc R U . I 1
H21O H 0.409798 0.338625 0.714481 0.040 Uiso 1 1 calc R U . I 1
C215 C 0.1383(4) 0.45492(19) 0.69299(12) 0.0192(10) Uani 1 1 d . . . I 1
C216 C 0.3214(4) 0.43133(18) 0.71568(10) 0.0230(9) Uani 1 1 d . . . I 1
C217 C 0.6284(3) 0.26721(17) 0.75924(10) 0.0117(8) Uani 1 1 d . . . J 1
C218 C 0.5870(3) 0.31698(17) 0.77156(10) 0.0121(9) Uani 1 1 d . . . J 1
C219 C 0.5033(3) 0.32560(18) 0.79462(10) 0.0146(9) Uani 1 1 d . . . J 1
H219 H 0.477483 0.359930 0.802439 0.017 Uiso 1 1 calc R U . J 1
C220 C 0.4590(4) 0.28226(17) 0.80571(10) 0.0138(9) Uani 1 1 d . . . J 1
H220 H 0.400459 0.287512 0.820681 0.017 Uiso 1 1 calc R U . J 1
C221 C 0.4979(3) 0.23133(17) 0.79553(10) 0.0126(9) Uani 1 1 d . . . J 1
H221 H 0.467455 0.201960 0.803628 0.015 Uiso 1 1 calc R U . J 1
C222 C 0.5823(3) 0.22483(17) 0.77324(9) 0.0106(8) Uani 1 1 d . . . J 1
C223 C 0.8341(3) 0.35599(17) 0.76372(10) 0.0155(9) Uani 1 1 d . . . J 1
C224 C 0.9328(4) 0.3576(2) 0.74262(12) 0.0253(11) Uani 1 1 d . . . J 1
H22D H 0.948964 0.326278 0.728629 0.038 Uiso 1 1 calc R U . J 1
H22E H 0.987279 0.357814 0.758799 0.038 Uiso 1 1 calc R U . J 1
H22F H 0.925364 0.389694 0.726952 0.038 Uiso 1 1 calc R U . J 1
C225 C 0.8041(3) 0.40710(16) 0.78427(10) 0.0198(9) Uani 1 1 d . . . J 1
H22G H 0.803245 0.438282 0.768009 0.030 Uiso 1 1 calc R U . J 1
H22H H 0.853242 0.407435 0.802442 0.030 Uiso 1 1 calc R U . J 1
H22I H 0.737062 0.407820 0.795326 0.030 Uiso 1 1 calc R U . J 1
C226 C 0.8507(4) 0.30995(17) 0.79125(11) 0.0233(10) Uani 1 1 d . . . J 1
H22J H 0.876920 0.277034 0.779718 0.035 Uiso 1 1 calc R U . J 1
H22K H 0.786583 0.306819 0.803549 0.035 Uiso 1 1 calc R U . J 1
H22L H 0.899220 0.316371 0.808185 0.035 Uiso 1 1 calc R U . J 1
C227 C 0.7077(3) 0.39562(16) 0.69818(10) 0.0149(9) Uani 1 1 d . . . J 1
C228 C 0.7810(4) 0.38003(18) 0.66710(10) 0.0198(10) Uani 1 1 d . . . J 1
H22M H 0.776271 0.344157 0.660782 0.030 Uiso 1 1 calc R U . J 1
H22N H 0.849957 0.380968 0.673813 0.030 Uiso 1 1 calc R U . J 1
H22O H 0.763491 0.405043 0.646913 0.030 Uiso 1 1 calc R U . J 1
C229 C 0.7161(3) 0.45088(16) 0.70846(11) 0.0216(9) Uani 1 1 d . . . J 1
H22P H 0.697839 0.476395 0.688580 0.032 Uiso 1 1 calc R U . J 1
H22Q H 0.785470 0.451469 0.714834 0.032 Uiso 1 1 calc R U . J 1
H22R H 0.670358 0.460424 0.728587 0.032 Uiso 1 1 calc R U . J 1
C230 C 0.5978(3) 0.39669(16) 0.68769(11) 0.0193(9) Uani 1 1 d . . . J 1
H23A H 0.581899 0.421991 0.667533 0.029 Uiso 1 1 calc R U . J 1
H23B H 0.551872 0.407489 0.707544 0.029 Uiso 1 1 calc R U . J 1
H23C H 0.589979 0.361264 0.681338 0.029 Uiso 1 1 calc R U . J 1
C231 C 0.8212(3) 0.12979(16) 0.75923(10) 0.0143(9) Uani 1 1 d . . . J 1
C232 C 0.9052(3) 0.10595(17) 0.73356(10) 0.0178(9) Uani 1 1 d . . . J 1
H23D H 0.881284 0.079703 0.720004 0.027 Uiso 1 1 calc R U . J 1
H23E H 0.964055 0.088764 0.746778 0.027 Uiso 1 1 calc R U . J 1
H23F H 0.924047 0.134169 0.717503 0.027 Uiso 1 1 calc R U . J 1
C233 C 0.7829(3) 0.08573(16) 0.78269(10) 0.0191(9) Uani 1 1 d . . . J 1
H23G H 0.755982 0.061996 0.767896 0.029 Uiso 1 1 calc R U . J 1
H23H H 0.729700 0.101784 0.798963 0.029 Uiso 1 1 calc R U . J 1
H23I H 0.838783 0.065479 0.796100 0.029 Uiso 1 1 calc R U . J 1
C234 C 0.8634(3) 0.16571(16) 0.78336(10) 0.0174(9) Uani 1 1 d . . . J 1
H23J H 0.897399 0.190736 0.769054 0.026 Uiso 1 1 calc R U . J 1
H23K H 0.911596 0.143955 0.799160 0.026 Uiso 1 1 calc R U . J 1
H23L H 0.808065 0.185382 0.797269 0.026 Uiso 1 1 calc R U . J 1
C235 C 0.6707(3) 0.13706(16) 0.69932(10) 0.0147(8) Uani 1 1 d . . . J 1
C236 C 0.7365(3) 0.13933(17) 0.66577(10) 0.0192(9) Uani 1 1 d . . . J 1
H23M H 0.700749 0.130038 0.645864 0.029 Uiso 1 1 calc R U . J 1
H23N H 0.799741 0.114163 0.668585 0.029 Uiso 1 1 calc R U . J 1
H23O H 0.751257 0.175251 0.661372 0.029 Uiso 1 1 calc R U . J 1
C237 C 0.6646(4) 0.07883(17) 0.70982(11) 0.0256(10) Uani 1 1 d . . . J 1
H23P H 0.639700 0.062573 0.690131 0.038 Uiso 1 1 calc R U . J 1
H23Q H 0.618374 0.077238 0.730241 0.038 Uiso 1 1 calc R U . J 1
H23R H 0.731649 0.059583 0.715789 0.038 Uiso 1 1 calc R U . J 1
C238 C 0.5634(3) 0.16592(16) 0.69210(10) 0.0171(8) Uani 1 1 d . . . J 1
H23S H 0.564087 0.203652 0.686560 0.026 Uiso 1 1 calc R U . J 1
H23T H 0.519869 0.161870 0.712966 0.026 Uiso 1 1 calc R U . J 1
H23U H 0.537517 0.150690 0.672162 0.026 Uiso 1 1 calc R U . J 1
C239 C 0.8638(4) 0.24503(19) 0.70430(12) 0.0195(10) Uani 1 1 d . . . J 1
C240 C 0.6778(3) 0.26893(15) 0.68090(10) 0.0156(8) Uani 1 1 d . . . J 1
Fe6' Fe 0.7371(5) 0.0597(3) 0.32029(16) 0.0187(19) Uiso 0.102(2) 1 d . . P F 2
Fe7' Fe 0.7862(4) 0.1496(2) 0.54182(12) 0.0147(14) Uiso 0.129(2) 1 d . . P G 2
Fe8' Fe 0.2637(4) 0.34341(19) 0.47393(13) 0.0105(14) Uiso 0.122(2) 1 d . . P H
2
Fe9' Fe 0.2145(5) 0.4454(3) 0.65521(16) 0.0144(18) Uiso 0.100(2) 1 d . . P I 2


_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 C24 1.781(4) . ?
Fe1 C23 1.795(5) . ?
Fe1 C1 1.990(4) . ?
Fe1 P2 2.2356(13) . ?
Fe1 P1 2.2384(13) . ?
Fe2 C47 1.787(4) . ?
Fe2 C48 1.788(4) . ?
Fe2 C25 1.989(4) . ?
Fe2 P3 2.2367(13) . ?
Fe2 P4 2.2389(13) . ?
Fe3 C71 1.780(5) . ?
Fe3 C72 1.788(4) . ?
Fe3 C49 1.993(4) . ?
Fe3 P5 2.2355(13) . ?
Fe3 P6 2.2378(13) . ?
Fe4 C95 1.782(5) . ?
Fe4 C96 1.804(4) . ?
Fe4 C73 1.992(4) . ?
Fe4 P8 2.2355(13) . ?
Fe4 P7 2.2386(13) . ?
Fe5 C120 1.778(4) . ?
Fe5 C119 1.781(5) . ?
Fe5 C97 1.985(4) . ?
Fe5 P10 2.2352(13) . ?
Fe5 P9 2.2401(13) . ?
Fe6 C144 1.781(4) . ?
Fe6 C143 1.784(5) . ?
Fe6 C121 1.986(4) . ?
Fe6 P11 2.2364(14) . ?
Fe6 P12 2.2440(14) . ?
Fe7 C168 1.789(4) . ?
Fe7 C167 1.798(5) . ?
Fe7 C145 1.985(4) . ?
Fe7 P14 2.2318(14) . ?
Fe7 P13 2.2365(14) . ?
Fe8 C191 1.777(5) . ?
Fe8 C192 1.784(4) . ?
Fe8 C169 2.001(5) . ?
Fe8 P16 2.2394(14) . ?
Fe8 P15 2.2409(14) . ?
Fe9 C215 1.777(5) . ?
Fe9 C216 1.786(4) . ?
Fe9 C193 1.983(4) . ?
Fe9 P17 2.2343(14) . ?
Fe9 P18 2.2437(14) . ?
Fe10 C239 1.789(5) . ?
Fe10 C240 1.804(4) . ?
Fe10 C217 1.985(4) . ?
Fe10 P20 2.2384(13) . ?
Fe10 P19 2.2394(13) . ?
P1 O1 1.663(3) . ?
P1 C7 1.869(4) . ?
P1 C11 1.890(4) . ?
P2 O2 1.665(3) . ?
P2 C15 1.878(4) . ?
P2 C19 1.884(4) . ?
P3 O5 1.656(3) . ?
P3 C35 1.869(4) . ?
P3 C31 1.883(4) . ?
P4 O6 1.662(3) . ?
P4 C43 1.868(4) . ?
P4 C39 1.879(4) . ?
P5 O9 1.657(3) . ?
P5 C59 1.875(4) . ?
P5 C55 1.879(4) . ?
P6 O10 1.659(3) . ?
P6 C67 1.867(4) . ?
P6 C63 1.882(4) . ?
P7 O13 1.657(3) . ?
P7 C83 1.876(4) . ?
P7 C79 1.887(4) . ?
P8 O14 1.659(3) . ?
P8 C87 1.867(4) . ?
P8 C91 1.888(4) . ?
P9 O17 1.656(3) . ?
P9 C103 1.867(4) . ?
P9 C107 1.884(4) . ?
P10 O18 1.656(3) . ?
P10 C115 1.875(5) . ?
P10 C111 1.879(4) . ?
P11 O21 1.655(3) . ?
P11 C127 1.874(5) . ?
P11 C131 1.877(5) . ?
P12 O22 1.658(3) . ?
P12 C135 1.856(4) . ?
P12 C139 1.874(5) . ?
P13 O25 1.661(3) . ?
P13 C155 1.868(5) . ?
P13 C151 1.874(5) . ?
P14 O26 1.652(3) . ?
P14 C159 1.854(5) . ?
P14 C163 1.874(5) . ?
P15 O29 1.657(3) . ?
P15 C175 1.867(4) . ?
P15 C179 1.886(5) . ?
P16 O30 1.656(3) . ?
P16 C183 1.864(5) . ?
P16 C187 1.873(5) . ?
P17 O33 1.656(3) . ?
P17 C199 1.870(5) . ?
P17 C203 1.870(4) . ?
P18 O34 1.657(3) . ?
P18 C211 1.858(4) . ?
P18 C207 1.873(5) . ?
P19 O37 1.660(3) . ?
P19 C223 1.877(4) . ?
P19 C227 1.888(4) . ?
P20 O38 1.658(3) . ?
P20 C231 1.870(4) . ?
P20 C235 1.878(4) . ?
O1 C2 1.387(5) . ?
O2 C6 1.377(5) . ?
O3 C23 1.141(5) . ?
O4 C24 1.154(5) . ?
O5 C26 1.396(5) . ?
O6 C30 1.392(5) . ?
O7 C47 1.153(5) . ?
O8 C48 1.155(5) . ?
O9 C50 1.392(5) . ?
O10 C54 1.393(5) . ?
O11 C71 1.153(6) . ?
O12 C72 1.164(4) . ?
O13 C74 1.392(5) . ?
O14 C78 1.380(5) . ?
O15 C95 1.158(6) . ?
O16 C96 1.144(5) . ?
O17 C98 1.391(5) . ?
O18 C102 1.397(5) . ?
O19 C119 1.163(5) . ?
O20 C120 1.159(5) . ?
O21 C122 1.391(5) . ?
O22 C126 1.384(5) . ?
O23 C143 1.156(5) . ?
O24 C144 1.169(5) . ?
O25 C146 1.399(5) . ?
O26 C150 1.394(5) . ?
O27 C167 1.157(6) . ?
O28 C168 1.173(5) . ?
O29 C170 1.378(5) . ?
O30 C174 1.387(5) . ?
O31 C191 1.147(5) . ?
O32 C192 1.174(5) . ?
O33 C194 1.386(5) . ?
O34 C198 1.394(5) . ?
O35 C215 1.158(6) . ?
O36 C216 1.165(5) . ?
O37 C218 1.374(5) . ?
O38 C222 1.382(5) . ?
O39 C239 1.153(6) . ?
O40 C240 1.138(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C7 C10 1.521(6) . ?
C7 C8 1.546(6) . ?
C7 C9 1.554(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(5) . ?
C11 C12 1.530(6) . ?
C11 C14 1.547(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.530(6) . ?
C15 C16 1.536(6) . ?
C15 C17 1.549(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.520(6) . ?
C19 C20 1.537(6) . ?
C19 C21 1.544(6) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C30 1.394(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.385(6) . ?
C27 C28 1.392(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(6) . ?
C29 H29 0.9500 . ?
C31 C33 1.528(6) . ?
C31 C32 1.531(6) . ?
C31 C34 1.532(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.534(6) . ?
C35 C37 1.536(6) . ?
C35 C38 1.549(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.530(6) . ?
C39 C40 1.531(6) . ?
C39 C42 1.548(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.532(6) . ?
C43 C46 1.541(6) . ?
C43 C45 1.548(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 C50 1.388(6) . ?
C49 C54 1.398(6) . ?
C50 C51 1.387(6) . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(6) . ?
C53 H53 0.9500 . ?
C55 C57 1.531(5) . ?
C55 C56 1.530(6) . ?
C55 C58 1.545(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.538(5) . ?
C59 C62 1.536(6) . ?
C59 C60 1.547(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.531(5) . ?
C63 C64 1.532(6) . ?
C63 C66 1.534(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.535(5) . ?
C67 C70 1.541(6) . ?
C67 C69 1.544(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C73 C74 1.396(6) . ?
C73 C78 1.402(6) . ?
C74 C75 1.388(6) . ?
C75 C76 1.395(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(6) . ?
C77 H77 0.9500 . ?
C79 C82 1.524(5) . ?
C79 C80 1.532(6) . ?
C79 C81 1.554(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.519(5) . ?
C83 C84 1.546(6) . ?
C83 C86 1.551(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.539(5) . ?
C87 C90 1.540(6) . ?
C87 C89 1.550(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.532(5) . ?
C91 C93 1.536(5) . ?
C91 C94 1.537(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C97 C98 1.395(6) . ?
C97 C102 1.397(6) . ?
C98 C99 1.395(6) . ?
C99 C100 1.382(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.394(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.402(6) . ?
C101 H101 0.9500 . ?
C103 C106 1.526(6) . ?
C103 C104 1.536(6) . ?
C103 C105 1.551(6) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 C109 1.531(5) . ?
C107 C108 1.539(6) . ?
C107 C110 1.542(5) . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C114 1.534(6) . ?
C111 C112 1.541(6) . ?
C111 C113 1.545(6) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 C117 1.536(6) . ?
C115 C118 1.545(6) . ?
C115 C116 1.549(6) . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C121 C122 1.391(6) . ?
C121 C126 1.402(6) . ?
C122 C123 1.392(6) . ?
C123 C124 1.396(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.393(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.401(6) . ?
C125 H125 0.9500 . ?
C127 C129 1.503(6) . ?
C127 C130 1.538(7) . ?
C127 C128 1.542(6) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 C132 1.517(6) . ?
C131 C134 1.531(6) . ?
C131 C133 1.544(6) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C135 C137 1.519(6) . ?
C135 C136 1.531(6) . ?
C135 C138 1.571(6) . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 H13S 0.9800 . ?
C137 H13T 0.9800 . ?
C137 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C138 H13W 0.9800 . ?
C138 H13X 0.9800 . ?
C139 C142 1.517(6) . ?
C139 C140 1.540(6) . ?
C139 C141 1.544(6) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C142 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
C142 H14L 0.9800 . ?
C145 C150 1.391(6) . ?
C145 C146 1.392(6) . ?
C146 C147 1.377(6) . ?
C147 C148 1.387(6) . ?
C147 H147 0.9500 . ?
C148 C149 1.396(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.388(6) . ?
C149 H149 0.9500 . ?
C151 C153 1.510(6) . ?
C151 C152 1.531(6) . ?
C151 C154 1.558(6) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C155 C158 1.515(7) . ?
C155 C156 1.529(6) . ?
C155 C157 1.569(7) . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C156 H15L 0.9800 . ?
C157 H15M 0.9800 . ?
C157 H15N 0.9800 . ?
C157 H15O 0.9800 . ?
C158 H15P 0.9800 . ?
C158 H15Q 0.9800 . ?
C158 H15R 0.9800 . ?
C159 C161 1.503(6) . ?
C159 C160 1.534(6) . ?
C159 C162 1.556(6) . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C161 H16G 0.9800 . ?
C161 H16H 0.9800 . ?
C161 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C162 H16K 0.9800 . ?
C162 H16L 0.9800 . ?
C163 C164 1.527(6) . ?
C163 C165 1.537(6) . ?
C163 C166 1.547(6) . ?
C164 H16M 0.9800 . ?
C164 H16N 0.9800 . ?
C164 H16O 0.9800 . ?
C165 H16P 0.9800 . ?
C165 H16Q 0.9800 . ?
C165 H16R 0.9800 . ?
C166 H16S 0.9800 . ?
C166 H16T 0.9800 . ?
C166 H16U 0.9800 . ?
C169 C174 1.402(6) . ?
C169 C170 1.407(6) . ?
C170 C171 1.380(6) . ?
C171 C172 1.404(6) . ?
C171 H171 0.9500 . ?
C172 C173 1.397(6) . ?
C172 H172 0.9500 . ?
C173 C174 1.380(6) . ?
C173 H173 0.9500 . ?
C175 C177 1.496(7) . ?
C175 C176 1.508(6) . ?
C175 C178 1.593(7) . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C178 H17L 0.9800 . ?
C179 C181 1.517(6) . ?
C179 C182 1.546(7) . ?
C179 C180 1.547(6) . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C182 H18J 0.9800 . ?
C182 H18K 0.9800 . ?
C182 H18L 0.9800 . ?
C183 C184 1.535(6) . ?
C183 C185 1.533(6) . ?
C183 C186 1.540(7) . ?
C184 H18M 0.9800 . ?
C184 H18N 0.9800 . ?
C184 H18O 0.9800 . ?
C185 H18P 0.9800 . ?
C185 H18Q 0.9800 . ?
C185 H18R 0.9800 . ?
C186 H18S 0.9800 . ?
C186 H18T 0.9800 . ?
C186 H18U 0.9800 . ?
C187 C188 1.527(6) . ?
C187 C190 1.527(6) . ?
C187 C189 1.557(6) . ?
C188 H18V 0.9800 . ?
C188 H18W 0.9800 . ?
C188 H18X 0.9800 . ?
C189 H18Y 0.9800 . ?
C189 H18Z 0.9800 . ?
C189 H110 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C193 C198 1.392(6) . ?
C193 C194 1.395(6) . ?
C194 C195 1.391(6) . ?
C195 C196 1.405(6) . ?
C195 H195 0.9500 . ?
C196 C197 1.375(6) . ?
C196 H196 0.9500 . ?
C197 C198 1.391(6) . ?
C197 H197 0.9500 . ?
C199 C201 1.517(6) . ?
C199 C202 1.524(6) . ?
C199 C200 1.536(6) . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C201 H20I 0.9800 . ?
C202 H20J 0.9800 . ?
C202 H20K 0.9800 . ?
C202 H20L 0.9800 . ?
C203 C205 1.530(6) . ?
C203 C204 1.540(5) . ?
C203 C206 1.552(6) . ?
C204 H20M 0.9800 . ?
C204 H20N 0.9800 . ?
C204 H20O 0.9800 . ?
C205 H20P 0.9800 . ?
C205 H20Q 0.9800 . ?
C205 H20R 0.9800 . ?
C206 H20S 0.9800 . ?
C206 H20T 0.9800 . ?
C206 H20U 0.9800 . ?
C207 C209 1.526(6) . ?
C207 C208 1.533(6) . ?
C207 C210 1.560(6) . ?
C208 H20V 0.9800 . ?
C208 H20W 0.9800 . ?
C208 H20X 0.9800 . ?
C209 H20Y 0.9800 . ?
C209 H20Z 0.9800 . ?
C209 H210 0.9800 . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C211 C214 1.524(6) . ?
C211 C212 1.529(6) . ?
C211 C213 1.563(6) . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C213 H21L 0.9800 . ?
C214 H21M 0.9800 . ?
C214 H21N 0.9800 . ?
C214 H21O 0.9800 . ?
C217 C218 1.402(6) . ?
C217 C222 1.412(6) . ?
C218 C219 1.397(6) . ?
C219 C220 1.388(6) . ?
C219 H219 0.9500 . ?
C220 C221 1.393(6) . ?
C220 H220 0.9500 . ?
C221 C222 1.384(6) . ?
C221 H221 0.9500 . ?
C223 C226 1.523(5) . ?
C223 C224 1.533(6) . ?
C223 C225 1.554(5) . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9800 . ?
C225 H22H 0.9800 . ?
C225 H22I 0.9800 . ?
C226 H22J 0.9800 . ?
C226 H22K 0.9800 . ?
C226 H22L 0.9800 . ?
C227 C229 1.520(5) . ?
C227 C228 1.538(6) . ?
C227 C230 1.547(6) . ?
C228 H22M 0.9800 . ?
C228 H22N 0.9800 . ?
C228 H22O 0.9800 . ?
C229 H22P 0.9800 . ?
C229 H22Q 0.9800 . ?
C229 H22R 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 C232 1.535(5) . ?
C231 C234 1.535(5) . ?
C231 C233 1.545(5) . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C234 H23J 0.9800 . ?
C234 H23K 0.9800 . ?
C234 H23L 0.9800 . ?
C235 C236 1.531(5) . ?
C235 C238 1.533(6) . ?
C235 C237 1.539(5) . ?
C236 H23M 0.9800 . ?
C236 H23N 0.9800 . ?
C236 H23O 0.9800 . ?
C237 H23P 0.9800 . ?
C237 H23Q 0.9800 . ?
C237 H23R 0.9800 . ?
C238 H23S 0.9800 . ?
C238 H23T 0.9800 . ?
C238 H23U 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
C24 Fe1 C23 92.7(2) . . ?
C24 Fe1 C1 107.00(17) . . ?
C23 Fe1 C1 160.33(19) . . ?
C24 Fe1 P2 99.54(13) . . ?
C23 Fe1 P2 97.20(15) . . ?
C1 Fe1 P2 79.51(13) . . ?
C24 Fe1 P1 98.10(13) . . ?
C23 Fe1 P1 98.89(15) . . ?
C1 Fe1 P1 79.10(13) . . ?
P2 Fe1 P1 155.46(5) . . ?
C47 Fe2 C48 92.6(2) . . ?
C47 Fe2 C25 160.66(19) . . ?
C48 Fe2 C25 106.72(17) . . ?
C47 Fe2 P3 97.04(15) . . ?
C48 Fe2 P3 99.20(13) . . ?
C25 Fe2 P3 79.60(13) . . ?
C47 Fe2 P4 99.12(15) . . ?
C48 Fe2 P4 98.32(13) . . ?
C25 Fe2 P4 79.06(13) . . ?
P3 Fe2 P4 155.51(5) . . ?
C71 Fe3 C72 94.1(2) . . ?
C71 Fe3 C49 158.60(19) . . ?
C72 Fe3 C49 107.27(17) . . ?
C71 Fe3 P5 97.65(15) . . ?
C72 Fe3 P5 98.10(12) . . ?
C49 Fe3 P5 79.16(13) . . ?
C71 Fe3 P6 98.49(15) . . ?
C72 Fe3 P6 98.71(13) . . ?
C49 Fe3 P6 79.18(13) . . ?
P5 Fe3 P6 155.71(4) . . ?
C95 Fe4 C96 94.6(2) . . ?
C95 Fe4 C73 158.19(19) . . ?
C96 Fe4 C73 107.20(18) . . ?
C95 Fe4 P8 97.89(16) . . ?
C96 Fe4 P8 98.36(12) . . ?
C73 Fe4 P8 79.44(13) . . ?
C95 Fe4 P7 98.03(16) . . ?
C96 Fe4 P7 98.59(13) . . ?
C73 Fe4 P7 78.93(13) . . ?
P8 Fe4 P7 155.65(5) . . ?
C120 Fe5 C119 93.3(2) . . ?
C120 Fe5 C97 106.82(17) . . ?
C119 Fe5 C97 159.92(19) . . ?
C120 Fe5 P10 99.62(13) . . ?
C119 Fe5 P10 97.17(16) . . ?
C97 Fe5 P10 79.55(12) . . ?
C120 Fe5 P9 97.87(13) . . ?
C119 Fe5 P9 98.69(16) . . ?
C97 Fe5 P9 79.19(12) . . ?
P10 Fe5 P9 155.60(5) . . ?
C144 Fe6 C143 93.4(2) . . ?
C144 Fe6 C121 107.3(2) . . ?
C143 Fe6 C121 159.2(2) . . ?
C144 Fe6 P11 100.20(15) . . ?
C143 Fe6 P11 97.34(16) . . ?
C121 Fe6 P11 79.17(14) . . ?
C144 Fe6 P12 98.26(15) . . ?
C143 Fe6 P12 98.28(16) . . ?
C121 Fe6 P12 79.29(14) . . ?
P11 Fe6 P12 154.96(6) . . ?
C168 Fe7 C167 97.9(2) . . ?
C168 Fe7 C145 102.5(2) . . ?
C167 Fe7 C145 159.7(2) . . ?
C168 Fe7 P14 98.81(16) . . ?
C167 Fe7 P14 96.93(16) . . ?
C145 Fe7 P14 79.82(13) . . ?
C168 Fe7 P13 98.77(17) . . ?
C167 Fe7 P13 97.88(16) . . ?
C145 Fe7 P13 79.36(13) . . ?
P14 Fe7 P13 155.16(5) . . ?
C191 Fe8 C192 93.6(2) . . ?
C191 Fe8 C169 158.1(2) . . ?
C192 Fe8 C169 108.3(2) . . ?
C191 Fe8 P16 97.18(16) . . ?
C192 Fe8 P16 100.21(16) . . ?
C169 Fe8 P16 79.01(14) . . ?
C191 Fe8 P15 98.97(16) . . ?
C192 Fe8 P15 98.16(16) . . ?
C169 Fe8 P15 78.69(13) . . ?
P16 Fe8 P15 154.63(6) . . ?
C215 Fe9 C216 94.1(2) . . ?
C215 Fe9 C193 158.5(2) . . ?
C216 Fe9 C193 107.5(2) . . ?
C215 Fe9 P17 97.98(16) . . ?
C216 Fe9 P17 98.47(15) . . ?
C193 Fe9 P17 79.55(13) . . ?
C215 Fe9 P18 97.72(16) . . ?
C216 Fe9 P18 99.00(15) . . ?
C193 Fe9 P18 78.95(14) . . ?
P17 Fe9 P18 155.53(5) . . ?
C239 Fe10 C240 95.2(2) . . ?
C239 Fe10 C217 158.57(19) . . ?
C240 Fe10 C217 106.25(18) . . ?
C239 Fe10 P20 97.99(16) . . ?
C240 Fe10 P20 98.41(12) . . ?
C217 Fe10 P20 79.46(13) . . ?
C239 Fe10 P19 97.97(16) . . ?
C240 Fe10 P19 98.45(12) . . ?
C217 Fe10 P19 78.91(13) . . ?
P20 Fe10 P19 155.56(4) . . ?
O1 P1 C7 99.75(19) . . ?
O1 P1 C11 99.73(18) . . ?
C7 P1 C11 111.5(2) . . ?
O1 P1 Fe1 106.67(12) . . ?
C7 P1 Fe1 116.95(15) . . ?
C11 P1 Fe1 118.51(14) . . ?
O2 P2 C15 100.30(18) . . ?
O2 P2 C19 99.84(18) . . ?
C15 P2 C19 111.0(2) . . ?
O2 P2 Fe1 106.52(12) . . ?
C15 P2 Fe1 116.26(14) . . ?
C19 P2 Fe1 119.35(15) . . ?
O5 P3 C35 100.36(18) . . ?
O5 P3 C31 100.03(18) . . ?
C35 P3 C31 110.6(2) . . ?
O5 P3 Fe2 106.38(12) . . ?
C35 P3 Fe2 119.25(14) . . ?
C31 P3 Fe2 116.73(14) . . ?
O6 P4 C43 100.13(18) . . ?
O6 P4 C39 99.27(18) . . ?
C43 P4 C39 111.4(2) . . ?
O6 P4 Fe2 107.00(12) . . ?
C43 P4 Fe2 118.15(15) . . ?
C39 P4 Fe2 117.32(15) . . ?
O9 P5 C59 99.23(17) . . ?
O9 P5 C55 100.09(17) . . ?
C59 P5 C55 110.69(19) . . ?
O9 P5 Fe3 107.08(12) . . ?
C59 P5 Fe3 119.32(13) . . ?
C55 P5 Fe3 116.76(15) . . ?
O10 P6 C67 99.84(18) . . ?
O10 P6 C63 99.76(17) . . ?
C67 P6 C63 110.97(19) . . ?
O10 P6 Fe3 106.93(12) . . ?
C67 P6 Fe3 118.65(13) . . ?
C63 P6 Fe3 117.08(14) . . ?
O13 P7 C83 99.95(19) . . ?
O13 P7 C79 100.00(18) . . ?
C83 P7 C79 110.71(19) . . ?
O13 P7 Fe4 106.81(12) . . ?
C83 P7 Fe4 119.06(14) . . ?
C79 P7 Fe4 116.78(14) . . ?
O14 P8 C87 100.31(17) . . ?
O14 P8 C91 99.32(17) . . ?
C87 P8 C91 111.33(19) . . ?
O14 P8 Fe4 107.06(12) . . ?
C87 P8 Fe4 116.23(15) . . ?
C91 P8 Fe4 119.06(13) . . ?
O17 P9 C103 99.67(19) . . ?
O17 P9 C107 99.60(17) . . ?
C103 P9 C107 111.4(2) . . ?
O17 P9 Fe5 106.87(12) . . ?
C103 P9 Fe5 116.93(15) . . ?
C107 P9 Fe5 118.66(14) . . ?
O18 P10 C115 99.88(19) . . ?
O18 P10 C111 100.27(18) . . ?
C115 P10 C111 110.6(2) . . ?
O18 P10 Fe5 106.66(12) . . ?
C115 P10 Fe5 119.33(15) . . ?
C111 P10 Fe5 116.56(15) . . ?
O21 P11 C127 99.6(2) . . ?
O21 P11 C131 100.4(2) . . ?
C127 P11 C131 110.7(2) . . ?
O21 P11 Fe6 106.59(13) . . ?
C127 P11 Fe6 118.17(16) . . ?
C131 P11 Fe6 117.83(16) . . ?
O22 P12 C135 100.2(2) . . ?
O22 P12 C139 99.93(19) . . ?
C135 P12 C139 111.7(2) . . ?
O22 P12 Fe6 106.67(12) . . ?
C135 P12 Fe6 117.50(16) . . ?
C139 P12 Fe6 117.43(16) . . ?
O25 P13 C155 100.5(2) . . ?
O25 P13 C151 99.65(19) . . ?
C155 P13 C151 110.3(2) . . ?
O25 P13 Fe7 106.25(12) . . ?
C155 P13 Fe7 117.01(16) . . ?
C151 P13 Fe7 119.47(16) . . ?
O26 P14 C159 100.15(18) . . ?
O26 P14 C163 100.30(19) . . ?
C159 P14 C163 109.9(2) . . ?
O26 P14 Fe7 106.58(12) . . ?
C159 P14 Fe7 118.34(16) . . ?
C163 P14 Fe7 118.13(15) . . ?
O29 P15 C175 100.0(2) . . ?
O29 P15 C179 99.08(19) . . ?
C175 P15 C179 110.2(2) . . ?
O29 P15 Fe8 107.31(12) . . ?
C175 P15 Fe8 119.45(17) . . ?
C179 P15 Fe8 117.10(16) . . ?
O30 P16 C183 99.9(2) . . ?
O30 P16 C187 100.47(18) . . ?
C183 P16 C187 110.1(2) . . ?
O30 P16 Fe8 106.77(12) . . ?
C183 P16 Fe8 117.76(15) . . ?
C187 P16 Fe8 118.33(16) . . ?
O33 P17 C199 99.20(18) . . ?
O33 P17 C203 99.81(18) . . ?
C199 P17 C203 110.9(2) . . ?
O33 P17 Fe9 106.73(12) . . ?
C199 P17 Fe9 117.62(15) . . ?
C203 P17 Fe9 118.74(14) . . ?
O34 P18 C211 99.91(18) . . ?
O34 P18 C207 99.46(18) . . ?
C211 P18 C207 112.1(2) . . ?
O34 P18 Fe9 106.56(12) . . ?
C211 P18 Fe9 117.47(15) . . ?
C207 P18 Fe9 117.65(17) . . ?
O37 P19 C223 100.10(17) . . ?
O37 P19 C227 100.16(18) . . ?
C223 P19 C227 110.87(19) . . ?
O37 P19 Fe10 106.75(12) . . ?
C223 P19 Fe10 116.57(15) . . ?
C227 P19 Fe10 118.95(14) . . ?
O38 P20 C231 100.27(17) . . ?
O38 P20 C235 98.98(17) . . ?
C231 P20 C235 111.32(19) . . ?
O38 P20 Fe10 106.89(12) . . ?
C231 P20 Fe10 116.48(15) . . ?
C235 P20 Fe10 119.20(13) . . ?
C2 O1 P1 113.3(3) . . ?
C6 O2 P2 112.8(3) . . ?
C26 O5 P3 113.7(3) . . ?
C30 O6 P4 112.8(3) . . ?
C50 O9 P5 113.0(3) . . ?
C54 O10 P6 112.7(3) . . ?
C74 O13 P7 113.1(3) . . ?
C78 O14 P8 112.9(3) . . ?
C98 O17 P9 113.0(3) . . ?
C102 O18 P10 112.9(3) . . ?
C122 O21 P11 113.3(3) . . ?
C126 O22 P12 112.5(3) . . ?
C146 O25 P13 113.1(3) . . ?
C150 O26 P14 113.0(3) . . ?
C170 O29 P15 113.4(3) . . ?
C174 O30 P16 113.4(3) . . ?
C194 O33 P17 113.2(3) . . ?
C198 O34 P18 112.3(3) . . ?
C218 O37 P19 112.9(3) . . ?
C222 O38 P20 113.5(3) . . ?
C2 C1 C6 115.1(4) . . ?
C2 C1 Fe1 123.1(3) . . ?
C6 C1 Fe1 121.8(3) . . ?
C3 C2 O1 118.3(4) . . ?
C3 C2 C1 124.5(4) . . ?
O1 C2 C1 117.2(4) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
O2 C6 C5 118.4(4) . . ?
O2 C6 C1 118.4(4) . . ?
C5 C6 C1 123.2(4) . . ?
C10 C7 C8 109.2(4) . . ?
C10 C7 C9 107.6(4) . . ?
C8 C7 C9 110.0(4) . . ?
C10 C7 P1 106.2(3) . . ?
C8 C7 P1 110.2(3) . . ?
C9 C7 P1 113.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 109.5(4) . . ?
C13 C11 C14 107.3(3) . . ?
C12 C11 C14 110.4(4) . . ?
C13 C11 P1 114.2(3) . . ?
C12 C11 P1 109.1(3) . . ?
C14 C11 P1 106.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 108.9(4) . . ?
C18 C15 C17 106.5(4) . . ?
C16 C15 C17 110.1(4) . . ?
C18 C15 P2 105.6(3) . . ?
C16 C15 P2 111.5(3) . . ?
C17 C15 P2 113.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 109.2(4) . . ?
C22 C19 C21 108.0(3) . . ?
C20 C19 C21 109.7(4) . . ?
C22 C19 P2 113.9(3) . . ?
C20 C19 P2 108.7(3) . . ?
C21 C19 P2 107.3(3) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 Fe1 176.6(4) . . ?
O4 C24 Fe1 175.7(4) . . ?
C30 C25 C26 114.4(4) . . ?
C30 C25 Fe2 123.1(3) . . ?
C26 C25 Fe2 122.5(3) . . ?
C27 C26 O5 118.3(4) . . ?
C27 C26 C25 124.6(4) . . ?
O5 C26 C25 117.0(4) . . ?
C26 C27 C28 117.4(4) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 O6 118.1(4) . . ?
C29 C30 C25 124.3(4) . . ?
O6 C30 C25 117.5(4) . . ?
C33 C31 C32 110.6(4) . . ?
C33 C31 C34 107.2(4) . . ?
C32 C31 C34 108.2(4) . . ?
C33 C31 P3 114.2(3) . . ?
C32 C31 P3 111.1(3) . . ?
C34 C31 P3 105.2(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 109.3(4) . . ?
C36 C35 C38 109.8(4) . . ?
C37 C35 C38 107.4(3) . . ?
C36 C35 P3 109.1(3) . . ?
C37 C35 P3 114.4(3) . . ?
C38 C35 P3 106.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.9(4) . . ?
C41 C39 C42 107.7(4) . . ?
C40 C39 C42 108.5(4) . . ?
C41 C39 P4 113.8(3) . . ?
C40 C39 P4 110.8(3) . . ?
C42 C39 P4 104.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C46 109.0(4) . . ?
C44 C43 C45 110.8(4) . . ?
C46 C43 C45 105.5(3) . . ?
C44 C43 P4 110.1(3) . . ?
C46 C43 P4 114.5(3) . . ?
C45 C43 P4 106.9(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 C47 Fe2 176.6(4) . . ?
O8 C48 Fe2 175.7(4) . . ?
C50 C49 C54 114.8(4) . . ?
C50 C49 Fe3 122.8(3) . . ?
C54 C49 Fe3 122.3(3) . . ?
C49 C50 C51 124.1(4) . . ?
C49 C50 O9 117.6(4) . . ?
C51 C50 O9 118.2(4) . . ?
C50 C51 C52 118.0(4) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C53 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 117.8(4) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 O10 118.1(4) . . ?
C53 C54 C49 124.1(4) . . ?
O10 C54 C49 117.8(4) . . ?
C57 C55 C56 110.8(4) . . ?
C57 C55 C58 107.0(3) . . ?
C56 C55 C58 109.5(4) . . ?
C57 C55 P5 113.4(3) . . ?
C56 C55 P5 110.4(3) . . ?
C58 C55 P5 105.5(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C62 107.0(3) . . ?
C61 C59 C60 108.9(3) . . ?
C62 C59 C60 109.6(3) . . ?
C61 C59 P5 115.2(3) . . ?
C62 C59 P5 106.1(3) . . ?
C60 C59 P5 109.9(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 109.7(4) . . ?
C65 C63 C66 108.3(3) . . ?
C64 C63 C66 108.6(4) . . ?
C65 C63 P6 114.3(3) . . ?
C64 C63 P6 110.6(3) . . ?
C66 C63 P6 105.1(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C70 109.9(3) . . ?
C68 C67 C69 108.4(3) . . ?
C70 C67 C69 107.1(4) . . ?
C68 C67 P6 109.7(3) . . ?
C70 C67 P6 106.6(3) . . ?
C69 C67 P6 114.9(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O11 C71 Fe3 179.0(5) . . ?
O12 C72 Fe3 176.8(4) . . ?
C74 C73 C78 115.1(4) . . ?
C74 C73 Fe4 122.9(3) . . ?
C78 C73 Fe4 121.9(3) . . ?
C75 C74 O13 118.7(4) . . ?
C75 C74 C73 124.1(4) . . ?
O13 C74 C73 117.2(4) . . ?
C74 C75 C76 117.7(4) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C75 C76 C77 121.5(4) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 117.7(4) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 H77 121.2 . . ?
O14 C78 C77 118.0(4) . . ?
O14 C78 C73 118.3(4) . . ?
C77 C78 C73 123.7(4) . . ?
C82 C79 C80 109.9(4) . . ?
C82 C79 C81 106.8(3) . . ?
C80 C79 C81 110.3(4) . . ?
C82 C79 P7 105.6(3) . . ?
C80 C79 P7 110.6(3) . . ?
C81 C79 P7 113.4(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C84 109.3(4) . . ?
C85 C83 C86 107.7(4) . . ?
C84 C83 C86 109.3(3) . . ?
C85 C83 P7 115.3(3) . . ?
C84 C83 P7 108.9(3) . . ?
C86 C83 P7 106.2(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C90 109.8(4) . . ?
C88 C87 C89 110.1(3) . . ?
C90 C87 C89 107.5(3) . . ?
C88 C87 P8 109.9(3) . . ?
C90 C87 P8 106.3(3) . . ?
C89 C87 P8 113.1(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C93 109.0(3) . . ?
C92 C91 C94 110.2(3) . . ?
C93 C91 C94 107.4(3) . . ?
C92 C91 P8 110.0(3) . . ?
C93 C91 P8 114.7(3) . . ?
C94 C91 P8 105.4(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O15 C95 Fe4 178.4(5) . . ?
O16 C96 Fe4 177.3(4) . . ?
C98 C97 C102 114.7(4) . . ?
C98 C97 Fe5 122.9(3) . . ?
C102 C97 Fe5 122.4(3) . . ?
O17 C98 C97 117.6(4) . . ?
O17 C98 C99 117.7(4) . . ?
C97 C98 C99 124.6(4) . . ?
C100 C99 C98 117.0(4) . . ?
C100 C99 H99 121.5 . . ?
C98 C99 H99 121.5 . . ?
C99 C100 C101 122.5(4) . . ?
C99 C100 H100 118.7 . . ?
C101 C100 H100 118.7 . . ?
C100 C101 C102 117.0(4) . . ?
C100 C101 H101 121.5 . . ?
C102 C101 H101 121.5 . . ?
C97 C102 O18 117.6(4) . . ?
C97 C102 C101 124.1(4) . . ?
O18 C102 C101 118.3(4) . . ?
C106 C103 C104 108.1(4) . . ?
C106 C103 C105 107.4(4) . . ?
C104 C103 C105 110.8(4) . . ?
C106 C103 P9 106.2(3) . . ?
C104 C103 P9 110.8(3) . . ?
C105 C103 P9 113.3(3) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C103 C106 H10J 109.5 . . ?
C103 C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C103 C106 H10L 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C109 C107 C108 109.4(3) . . ?
C109 C107 C110 107.0(3) . . ?
C108 C107 C110 110.3(4) . . ?
C109 C107 P9 114.5(3) . . ?
C108 C107 P9 109.2(3) . . ?
C110 C107 P9 106.4(3) . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C107 C109 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C114 C111 C112 108.7(4) . . ?
C114 C111 C113 105.9(4) . . ?
C112 C111 C113 110.9(4) . . ?
C114 C111 P10 106.1(3) . . ?
C112 C111 P10 111.1(3) . . ?
C113 C111 P10 113.8(3) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C117 C115 C118 107.1(4) . . ?
C117 C115 C116 108.9(4) . . ?
C118 C115 C116 110.1(4) . . ?
C117 C115 P10 114.5(3) . . ?
C118 C115 P10 107.1(3) . . ?
C116 C115 P10 109.1(3) . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C117 H11P 109.5 . . ?
C115 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
C115 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C115 C118 H11S 109.5 . . ?
C115 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C115 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O19 C119 Fe5 176.5(5) . . ?
O20 C120 Fe5 176.0(4) . . ?
C122 C121 C126 114.9(4) . . ?
C122 C121 Fe6 123.1(4) . . ?
C126 C121 Fe6 122.0(3) . . ?
C121 C122 O21 117.1(4) . . ?
C121 C122 C123 124.4(4) . . ?
O21 C122 C123 118.5(4) . . ?
C122 C123 C124 117.8(4) . . ?
C122 C123 H123 121.1 . . ?
C124 C123 H123 121.1 . . ?
C125 C124 C123 121.3(4) . . ?
C125 C124 H124 119.3 . . ?
C123 C124 H124 119.3 . . ?
C124 C125 C126 117.7(4) . . ?
C124 C125 H125 121.2 . . ?
C126 C125 H125 121.2 . . ?
O22 C126 C125 117.7(4) . . ?
O22 C126 C121 118.4(4) . . ?
C125 C126 C121 123.9(4) . . ?
C129 C127 C130 108.5(4) . . ?
C129 C127 C128 110.6(4) . . ?
C130 C127 C128 106.5(4) . . ?
C129 C127 P11 114.8(3) . . ?
C130 C127 P11 104.7(3) . . ?
C128 C127 P11 111.2(3) . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C127 C130 H13D 109.5 . . ?
C127 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C127 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C132 C131 C134 111.0(4) . . ?
C132 C131 C133 108.6(4) . . ?
C134 C131 C133 106.4(4) . . ?
C132 C131 P11 109.3(3) . . ?
C134 C131 P11 107.8(3) . . ?
C133 C131 P11 113.7(3) . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C133 H13J 109.5 . . ?
C131 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
C131 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C131 C134 H13M 109.5 . . ?
C131 C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C131 C134 H13O 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
C137 C135 C136 111.1(4) . . ?
C137 C135 C138 107.5(4) . . ?
C136 C135 C138 107.3(4) . . ?
C137 C135 P12 114.3(3) . . ?
C136 C135 P12 111.9(3) . . ?
C138 C135 P12 104.2(3) . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C135 C137 H13S 109.5 . . ?
C135 C137 H13T 109.5 . . ?
H13S C137 H13T 109.5 . . ?
C135 C137 H13U 109.5 . . ?
H13S C137 H13U 109.5 . . ?
H13T C137 H13U 109.5 . . ?
C135 C138 H13V 109.5 . . ?
C135 C138 H13W 109.5 . . ?
H13V C138 H13W 109.5 . . ?
C135 C138 H13X 109.5 . . ?
H13V C138 H13X 109.5 . . ?
H13W C138 H13X 109.5 . . ?
C142 C139 C140 111.1(4) . . ?
C142 C139 C141 106.4(4) . . ?
C140 C139 C141 108.2(4) . . ?
C142 C139 P12 108.1(3) . . ?
C140 C139 P12 109.1(3) . . ?
C141 C139 P12 114.0(3) . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C139 C141 H14G 109.5 . . ?
C139 C141 H14H 109.5 . . ?
H14G C141 H14H 109.5 . . ?
C139 C141 H14I 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C139 C142 H14J 109.5 . . ?
C139 C142 H14K 109.5 . . ?
H14J C142 H14K 109.5 . . ?
C139 C142 H14L 109.5 . . ?
H14J C142 H14L 109.5 . . ?
H14K C142 H14L 109.5 . . ?
O23 C143 Fe6 174.5(5) . . ?
O24 C144 Fe6 175.8(4) . . ?
C150 C145 C146 115.3(4) . . ?
C150 C145 Fe7 121.7(3) . . ?
C146 C145 Fe7 122.8(3) . . ?
C147 C146 C145 123.8(4) . . ?
C147 C146 O25 119.1(4) . . ?
C145 C146 O25 117.1(4) . . ?
C146 C147 C148 118.3(4) . . ?
C146 C147 H147 120.9 . . ?
C148 C147 H147 120.9 . . ?
C147 C148 C149 121.0(4) . . ?
C147 C148 H148 119.5 . . ?
C149 C148 H148 119.5 . . ?
C150 C149 C148 117.7(4) . . ?
C150 C149 H149 121.2 . . ?
C148 C149 H149 121.2 . . ?
C149 C150 C145 123.7(4) . . ?
C149 C150 O26 118.2(4) . . ?
C145 C150 O26 118.1(4) . . ?
C153 C151 C152 110.5(4) . . ?
C153 C151 C154 107.3(4) . . ?
C152 C151 C154 107.8(4) . . ?
C153 C151 P13 115.8(4) . . ?
C152 C151 P13 111.9(3) . . ?
C154 C151 P13 102.9(3) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C158 C155 C156 111.4(4) . . ?
C158 C155 C157 105.7(4) . . ?
C156 C155 C157 106.5(4) . . ?
C158 C155 P13 109.0(3) . . ?
C156 C155 P13 109.3(3) . . ?
C157 C155 P13 115.0(3) . . ?
C155 C156 H15J 109.5 . . ?
C155 C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
C155 C156 H15L 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
C155 C157 H15M 109.5 . . ?
C155 C157 H15N 109.5 . . ?
H15M C157 H15N 109.5 . . ?
C155 C157 H15O 109.5 . . ?
H15M C157 H15O 109.5 . . ?
H15N C157 H15O 109.5 . . ?
C155 C158 H15P 109.5 . . ?
C155 C158 H15Q 109.5 . . ?
H15P C158 H15Q 109.5 . . ?
C155 C158 H15R 109.5 . . ?
H15P C158 H15R 109.5 . . ?
H15Q C158 H15R 109.5 . . ?
C161 C159 C160 111.8(4) . . ?
C161 C159 C162 107.9(4) . . ?
C160 C159 C162 106.6(4) . . ?
C161 C159 P14 115.3(3) . . ?
C160 C159 P14 110.4(3) . . ?
C162 C159 P14 104.2(3) . . ?
C159 C160 H16D 109.5 . . ?
C159 C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C159 C160 H16F 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C159 C161 H16G 109.5 . . ?
C159 C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
C159 C161 H16I 109.5 . . ?
H16G C161 H16I 109.5 . . ?
H16H C161 H16I 109.5 . . ?
C159 C162 H16J 109.5 . . ?
C159 C162 H16K 109.5 . . ?
H16J C162 H16K 109.5 . . ?
C159 C162 H16L 109.5 . . ?
H16J C162 H16L 109.5 . . ?
H16K C162 H16L 109.5 . . ?
C164 C163 C165 108.6(4) . . ?
C164 C163 C166 110.5(4) . . ?
C165 C163 C166 104.1(4) . . ?
C164 C163 P14 110.2(3) . . ?
C165 C163 P14 116.1(3) . . ?
C166 C163 P14 107.1(3) . . ?
C163 C164 H16M 109.5 . . ?
C163 C164 H16N 109.5 . . ?
H16M C164 H16N 109.5 . . ?
C163 C164 H16O 109.5 . . ?
H16M C164 H16O 109.5 . . ?
H16N C164 H16O 109.5 . . ?
C163 C165 H16P 109.5 . . ?
C163 C165 H16Q 109.5 . . ?
H16P C165 H16Q 109.5 . . ?
C163 C165 H16R 109.5 . . ?
H16P C165 H16R 109.5 . . ?
H16Q C165 H16R 109.5 . . ?
C163 C166 H16S 109.5 . . ?
C163 C166 H16T 109.5 . . ?
H16S C166 H16T 109.5 . . ?
C163 C166 H16U 109.5 . . ?
H16S C166 H16U 109.5 . . ?
H16T C166 H16U 109.5 . . ?
O27 C167 Fe7 178.1(4) . . ?
O28 C168 Fe7 179.6(5) . . ?
C174 C169 C170 114.7(4) . . ?
C174 C169 Fe8 122.4(3) . . ?
C170 C169 Fe8 122.8(3) . . ?
O29 C170 C171 118.6(4) . . ?
O29 C170 C169 117.3(4) . . ?
C171 C170 C169 124.0(4) . . ?
C170 C171 C172 118.0(4) . . ?
C170 C171 H171 121.0 . . ?
C172 C171 H171 121.0 . . ?
C173 C172 C171 120.8(4) . . ?
C173 C172 H172 119.6 . . ?
C171 C172 H172 119.6 . . ?
C174 C173 C172 118.2(4) . . ?
C174 C173 H173 120.9 . . ?
C172 C173 H173 120.9 . . ?
C173 C174 O30 118.6(4) . . ?
C173 C174 C169 124.1(4) . . ?
O30 C174 C169 117.2(4) . . ?
C177 C175 C176 112.4(4) . . ?
C177 C175 C178 107.3(5) . . ?
C176 C175 C178 106.3(4) . . ?
C177 C175 P15 115.3(4) . . ?
C176 C175 P15 112.1(3) . . ?
C178 C175 P15 102.3(3) . . ?
C175 C176 H17D 109.5 . . ?
C175 C176 H17E 109.5 . . ?
H17D C176 H17E 109.5 . . ?
C175 C176 H17F 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C175 C177 H17G 109.5 . . ?
C175 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C175 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C175 C178 H17J 109.5 . . ?
C175 C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C175 C178 H17L 109.5 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 109.5 . . ?
C181 C179 C182 106.2(4) . . ?
C181 C179 C180 111.5(4) . . ?
C182 C179 C180 108.7(4) . . ?
C181 C179 P15 107.8(3) . . ?
C182 C179 P15 113.6(3) . . ?
C180 C179 P15 109.1(3) . . ?
C179 C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
C179 C181 H18G 109.5 . . ?
C179 C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C179 C181 H18I 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C179 C182 H18J 109.5 . . ?
C179 C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C179 C182 H18L 109.5 . . ?
H18J C182 H18L 109.5 . . ?
H18K C182 H18L 109.5 . . ?
C184 C183 C185 108.7(4) . . ?
C184 C183 C186 106.9(4) . . ?
C185 C183 C186 109.8(5) . . ?
C184 C183 P16 111.6(3) . . ?
C185 C183 P16 114.9(3) . . ?
C186 C183 P16 104.7(3) . . ?
C183 C184 H18M 109.5 . . ?
C183 C184 H18N 109.5 . . ?
H18M C184 H18N 109.5 . . ?
C183 C184 H18O 109.5 . . ?
H18M C184 H18O 109.5 . . ?
H18N C184 H18O 109.5 . . ?
C183 C185 H18P 109.5 . . ?
C183 C185 H18Q 109.5 . . ?
H18P C185 H18Q 109.5 . . ?
C183 C185 H18R 109.5 . . ?
H18P C185 H18R 109.5 . . ?
H18Q C185 H18R 109.5 . . ?
C183 C186 H18S 109.5 . . ?
C183 C186 H18T 109.5 . . ?
H18S C186 H18T 109.5 . . ?
C183 C186 H18U 109.5 . . ?
H18S C186 H18U 109.5 . . ?
H18T C186 H18U 109.5 . . ?
C188 C187 C190 109.7(4) . . ?
C188 C187 C189 109.0(4) . . ?
C190 C187 C189 105.5(4) . . ?
C188 C187 P16 110.2(3) . . ?
C190 C187 P16 114.7(3) . . ?
C189 C187 P16 107.5(3) . . ?
C187 C188 H18V 109.5 . . ?
C187 C188 H18W 109.5 . . ?
H18V C188 H18W 109.5 . . ?
C187 C188 H18X 109.5 . . ?
H18V C188 H18X 109.5 . . ?
H18W C188 H18X 109.5 . . ?
C187 C189 H18Y 109.5 . . ?
C187 C189 H18Z 109.5 . . ?
H18Y C189 H18Z 109.5 . . ?
C187 C189 H110 109.5 . . ?
H18Y C189 H110 109.5 . . ?
H18Z C189 H110 109.5 . . ?
C187 C190 H19A 109.5 . . ?
C187 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C187 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
O31 C191 Fe8 176.7(5) . . ?
O32 C192 Fe8 175.2(4) . . ?
C198 C193 C194 114.8(4) . . ?
C198 C193 Fe9 122.6(3) . . ?
C194 C193 Fe9 122.5(3) . . ?
O33 C194 C195 118.5(4) . . ?
O33 C194 C193 117.8(4) . . ?
C195 C194 C193 123.7(4) . . ?
C194 C195 C196 117.8(4) . . ?
C194 C195 H195 121.1 . . ?
C196 C195 H195 121.1 . . ?
C197 C196 C195 121.2(4) . . ?
C197 C196 H196 119.4 . . ?
C195 C196 H196 119.4 . . ?
C196 C197 C198 117.9(4) . . ?
C196 C197 H197 121.0 . . ?
C198 C197 H197 121.0 . . ?
C197 C198 C193 124.4(4) . . ?
C197 C198 O34 117.7(4) . . ?
C193 C198 O34 117.9(4) . . ?
C201 C199 C202 108.1(4) . . ?
C201 C199 C200 110.1(4) . . ?
C202 C199 C200 108.5(4) . . ?
C201 C199 P17 114.4(3) . . ?
C202 C199 P17 105.2(3) . . ?
C200 C199 P17 110.1(3) . . ?
C199 C200 H20D 109.5 . . ?
C199 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C199 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C199 C201 H20G 109.5 . . ?
C199 C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
C199 C201 H20I 109.5 . . ?
H20G C201 H20I 109.5 . . ?
H20H C201 H20I 109.5 . . ?
C199 C202 H20J 109.5 . . ?
C199 C202 H20K 109.5 . . ?
H20J C202 H20K 109.5 . . ?
C199 C202 H20L 109.5 . . ?
H20J C202 H20L 109.5 . . ?
H20K C202 H20L 109.5 . . ?
C205 C203 C204 109.0(4) . . ?
C205 C203 C206 105.6(4) . . ?
C204 C203 C206 109.7(4) . . ?
C205 C203 P17 116.0(3) . . ?
C204 C203 P17 110.3(3) . . ?
C206 C203 P17 106.0(3) . . ?
C203 C204 H20M 109.5 . . ?
C203 C204 H20N 109.5 . . ?
H20M C204 H20N 109.5 . . ?
C203 C204 H20O 109.5 . . ?
H20M C204 H20O 109.5 . . ?
H20N C204 H20O 109.5 . . ?
C203 C205 H20P 109.5 . . ?
C203 C205 H20Q 109.5 . . ?
H20P C205 H20Q 109.5 . . ?
C203 C205 H20R 109.5 . . ?
H20P C205 H20R 109.5 . . ?
H20Q C205 H20R 109.5 . . ?
C203 C206 H20S 109.5 . . ?
C203 C206 H20T 109.5 . . ?
H20S C206 H20T 109.5 . . ?
C203 C206 H20U 109.5 . . ?
H20S C206 H20U 109.5 . . ?
H20T C206 H20U 109.5 . . ?
C209 C207 C208 109.5(4) . . ?
C209 C207 C210 107.5(4) . . ?
C208 C207 C210 108.6(4) . . ?
C209 C207 P18 114.7(3) . . ?
C208 C207 P18 111.5(3) . . ?
C210 C207 P18 104.7(3) . . ?
C207 C208 H20V 109.5 . . ?
C207 C208 H20W 109.5 . . ?
H20V C208 H20W 109.5 . . ?
C207 C208 H20X 109.5 . . ?
H20V C208 H20X 109.5 . . ?
H20W C208 H20X 109.5 . . ?
C207 C209 H20Y 109.5 . . ?
C207 C209 H20Z 109.5 . . ?
H20Y C209 H20Z 109.5 . . ?
C207 C209 H210 109.5 . . ?
H20Y C209 H210 109.5 . . ?
H20Z C209 H210 109.5 . . ?
C207 C210 H21D 109.5 . . ?
C207 C210 H21E 109.5 . . ?
H21D C210 H21E 109.5 . . ?
C207 C210 H21F 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
C214 C211 C212 111.8(4) . . ?
C214 C211 C213 106.4(4) . . ?
C212 C211 C213 107.2(4) . . ?
C214 C211 P18 107.9(3) . . ?
C212 C211 P18 110.1(3) . . ?
C213 C211 P18 113.5(3) . . ?
C211 C212 H21G 109.5 . . ?
C211 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C211 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C211 C213 H21J 109.5 . . ?
C211 C213 H21K 109.5 . . ?
H21J C213 H21K 109.5 . . ?
C211 C213 H21L 109.5 . . ?
H21J C213 H21L 109.5 . . ?
H21K C213 H21L 109.5 . . ?
C211 C214 H21M 109.5 . . ?
C211 C214 H21N 109.5 . . ?
H21M C214 H21N 109.5 . . ?
C211 C214 H21O 109.5 . . ?
H21M C214 H21O 109.5 . . ?
H21N C214 H21O 109.5 . . ?
O35 C215 Fe9 177.8(5) . . ?
O36 C216 Fe9 176.3(4) . . ?
C218 C217 C222 115.0(4) . . ?
C218 C217 Fe10 122.4(3) . . ?
C222 C217 Fe10 122.5(3) . . ?
O37 C218 C219 118.5(4) . . ?
O37 C218 C217 117.9(4) . . ?
C219 C218 C217 123.6(4) . . ?
C220 C219 C218 117.7(4) . . ?
C220 C219 H219 121.1 . . ?
C218 C219 H219 121.1 . . ?
C219 C220 C221 121.9(4) . . ?
C219 C220 H220 119.0 . . ?
C221 C220 H220 119.0 . . ?
C222 C221 C220 117.9(4) . . ?
C222 C221 H221 121.0 . . ?
C220 C221 H221 121.0 . . ?
O38 C222 C221 119.0(4) . . ?
O38 C222 C217 117.4(4) . . ?
C221 C222 C217 123.6(4) . . ?
C226 C223 C224 108.9(4) . . ?
C226 C223 C225 106.3(3) . . ?
C224 C223 C225 110.0(4) . . ?
C226 C223 P19 106.1(3) . . ?
C224 C223 P19 110.9(3) . . ?
C225 C223 P19 114.3(3) . . ?
C223 C224 H22D 109.5 . . ?
C223 C224 H22E 109.5 . . ?
H22D C224 H22E 109.5 . . ?
C223 C224 H22F 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C223 C225 H22G 109.5 . . ?
C223 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C223 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
C223 C226 H22J 109.5 . . ?
C223 C226 H22K 109.5 . . ?
H22J C226 H22K 109.5 . . ?
C223 C226 H22L 109.5 . . ?
H22J C226 H22L 109.5 . . ?
H22K C226 H22L 109.5 . . ?
C229 C227 C228 109.6(3) . . ?
C229 C227 C230 107.8(4) . . ?
C228 C227 C230 110.4(3) . . ?
C229 C227 P19 114.5(3) . . ?
C228 C227 P19 108.4(3) . . ?
C230 C227 P19 106.1(3) . . ?
C227 C228 H22M 109.5 . . ?
C227 C228 H22N 109.5 . . ?
H22M C228 H22N 109.5 . . ?
C227 C228 H22O 109.5 . . ?
H22M C228 H22O 109.5 . . ?
H22N C228 H22O 109.5 . . ?
C227 C229 H22P 109.5 . . ?
C227 C229 H22Q 109.5 . . ?
H22P C229 H22Q 109.5 . . ?
C227 C229 H22R 109.5 . . ?
H22P C229 H22R 109.5 . . ?
H22Q C229 H22R 109.5 . . ?
C227 C230 H23A 109.5 . . ?
C227 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C227 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C232 C231 C234 109.0(4) . . ?
C232 C231 C233 110.8(3) . . ?
C234 C231 C233 107.8(3) . . ?
C232 C231 P20 109.8(3) . . ?
C234 C231 P20 106.2(3) . . ?
C233 C231 P20 113.1(3) . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C231 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C231 C234 H23J 109.5 . . ?
C231 C234 H23K 109.5 . . ?
H23J C234 H23K 109.5 . . ?
C231 C234 H23L 109.5 . . ?
H23J C234 H23L 109.5 . . ?
H23K C234 H23L 109.5 . . ?
C236 C235 C238 109.5(3) . . ?
C236 C235 C237 109.0(4) . . ?
C238 C235 C237 107.4(3) . . ?
C236 C235 P20 109.9(3) . . ?
C238 C235 P20 106.4(3) . . ?
C237 C235 P20 114.5(3) . . ?
C235 C236 H23M 109.5 . . ?
C235 C236 H23N 109.5 . . ?
H23M C236 H23N 109.5 . . ?
C235 C236 H23O 109.5 . . ?
H23M C236 H23O 109.5 . . ?
H23N C236 H23O 109.5 . . ?
C235 C237 H23P 109.5 . . ?
C235 C237 H23Q 109.5 . . ?
H23P C237 H23Q 109.5 . . ?
C235 C237 H23R 109.5 . . ?
H23P C237 H23R 109.5 . . ?
H23Q C237 H23R 109.5 . . ?
C235 C238 H23S 109.5 . . ?
C235 C238 H23T 109.5 . . ?
H23S C238 H23T 109.5 . . ?
C235 C238 H23U 109.5 . . ?
H23S C238 H23U 109.5 . . ?
H23T C238 H23U 109.5 . . ?
O39 C239 Fe10 178.0(5) . . ?
O40 C240 Fe10 176.3(4) . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.103



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2097017'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H36 B F4 Mn O3 P2'
_chemical_formula_weight         564.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.8863(9)
_cell_length_b                   11.4370(10)
_cell_length_c                   11.5482(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.448(3)
_cell_angle_gamma                90
_cell_volume                     1299.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5374
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.23

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34239
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         33.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9908
_reflns_number_gt                7963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.075(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9908
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23958(4) 0.49926(4) 0.24182(4) 0.00998(9) Uani 1 1 d . . . . .
P1 P 0.24963(7) 0.70282(6) 0.23279(6) 0.01044(14) Uani 1 1 d . . . . .
P2 P 0.28657(7) 0.30290(6) 0.28321(6) 0.01058(13) Uani 1 1 d . . . . .
F1 F 0.2847(2) 0.6115(3) 0.5966(5) 0.0311(9) Uani 0.919(16) 1 d . . P A 1
F2 F 0.2618(5) 0.5084(5) 0.7615(2) 0.0391(12) Uani 0.919(16) 1 d . . P A 1
F1' F 0.286(3) 0.615(3) 0.644(4) 0.022(8) Uiso 0.081(16) 1 d . . P A 2
F2' F 0.309(4) 0.467(4) 0.773(3) 0.021(8) Uiso 0.081(16) 1 d . . P A 2
F3 F 0.2699(2) 0.41411(18) 0.58876(19) 0.0333(5) Uani 1 1 d . . . . .
F4 F 0.46055(17) 0.50126(19) 0.67297(17) 0.0330(4) Uani 1 1 d . . . . .
O1 O 0.0001(2) 0.4709(2) 0.07442(19) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.0291(2) 0.4954(2) 0.41087(17) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.4135(2) 0.4900(2) 0.04420(17) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.4460(3) 0.5258(2) 0.3673(2) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.5156(3) 0.4203(2) 0.3559(2) 0.0136(5) Uani 1 1 d . . . . .
C3 C 0.6400(3) 0.4243(3) 0.3089(3) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.6911 0.3547 0.3020 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6893(3) 0.5305(3) 0.2721(3) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.7747 0.5322 0.2408 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6177(3) 0.6339(3) 0.2795(3) 0.0201(6) Uani 1 1 d . . . . .
H5 H 0.6523 0.7049 0.2516 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4939(3) 0.6324(2) 0.3288(2) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.4018(3) 0.7372(2) 0.3323(2) 0.0163(6) Uani 1 1 d . . . . .
H7A H 0.4473 0.8083 0.3061 0.020 Uiso 1 1 calc R U . . .
H7AB H 0.3767 0.7504 0.4122 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4433(3) 0.3090(3) 0.3840(2) 0.0135(5) Uani 1 1 d . . . . .
H8A H 0.4207 0.3100 0.4657 0.016 Uiso 1 1 calc R U . . .
H8AB H 0.5013 0.2402 0.3728 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2958(3) 0.7623(2) 0.0925(2) 0.0123(5) Uani 1 1 d . . . . .
H9 H 0.3879 0.7304 0.0818 0.015 Uiso 1 1 calc R U . . .
C10 C 0.3101(3) 0.8954(2) 0.0912(3) 0.0177(6) Uani 1 1 d . . . . .
H10A H 0.3493 0.9196 0.0202 0.026 Uiso 1 1 calc R U . . .
H10B H 0.3697 0.9206 0.1593 0.026 Uiso 1 1 calc R U . . .
H10C H 0.2204 0.9314 0.0933 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2024(3) 0.7218(2) -0.0143(2) 0.0161(5) Uani 1 1 d . . . . .
H11A H 0.2423 0.7445 -0.0854 0.024 Uiso 1 1 calc R U . . .
H11B H 0.1130 0.7586 -0.0131 0.024 Uiso 1 1 calc R U . . .
H11C H 0.1924 0.6366 -0.0122 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1122(3) 0.7974(3) 0.2778(2) 0.0149(5) Uani 1 1 d . . . . .
H12 H 0.1344 0.8793 0.2562 0.018 Uiso 1 1 calc R U . . .
C13 C 0.1007(4) 0.7962(3) 0.4090(3) 0.0261(7) Uani 1 1 d . . . . .
H13A H 0.0229 0.8439 0.4265 0.039 Uiso 1 1 calc R U . . .
H13B H 0.1841 0.8283 0.4497 0.039 Uiso 1 1 calc R U . . .
H13C H 0.0879 0.7157 0.4348 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0240(3) 0.7667(3) 0.2111(3) 0.0329(8) Uani 1 1 d . . . . .
H14A H -0.0928 0.8236 0.2298 0.049 Uiso 1 1 calc R U . . .
H14B H -0.0517 0.6882 0.2334 0.049 Uiso 1 1 calc R U . . .
H14C H -0.0149 0.7685 0.1274 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0960(3) 0.4812(2) 0.1400(2) 0.0143(5) Uani 1 1 d . . . . .
C16 C 0.1166(3) 0.4998(3) 0.3531(2) 0.0141(5) Uani 1 1 d . . . . .
C17 C 0.3496(2) 0.4935(3) 0.1215(2) 0.0123(5) Uani 1 1 d . . . . .
C18 C 0.3223(3) 0.2022(2) 0.1641(2) 0.0142(5) Uani 1 1 d . . . . .
H18 H 0.3090 0.1211 0.1932 0.017 Uiso 1 1 calc R U . . .
C19 C 0.4680(3) 0.2084(3) 0.1302(2) 0.0187(6) Uani 1 1 d . . . . .
H19A H 0.4797 0.1512 0.0688 0.028 Uiso 1 1 calc R U . . .
H19B H 0.5316 0.1910 0.1983 0.028 Uiso 1 1 calc R U . . .
H19C H 0.4859 0.2871 0.1017 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2209(3) 0.2180(3) 0.0566(2) 0.0208(6) Uani 1 1 d . . . . .
H20A H 0.2376 0.2931 0.0196 0.031 Uiso 1 1 calc R U . . .
H20B H 0.1282 0.2167 0.0799 0.031 Uiso 1 1 calc R U . . .
H20C H 0.2322 0.1544 0.0014 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1671(3) 0.2223(2) 0.3669(2) 0.0149(5) Uani 1 1 d . . . . .
H21 H 0.1519 0.2719 0.4357 0.018 Uiso 1 1 calc R U . . .
C22 C 0.0277(3) 0.2045(3) 0.2991(3) 0.0230(6) Uani 1 1 d . . . . .
H22A H -0.0041 0.2789 0.2641 0.035 Uiso 1 1 calc R U . . .
H22B H -0.0372 0.1771 0.3522 0.035 Uiso 1 1 calc R U . . .
H22C H 0.0351 0.1464 0.2378 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2252(3) 0.1051(3) 0.4151(2) 0.0202(6) Uani 1 1 d . . . . .
H23A H 0.2395 0.0525 0.3504 0.030 Uiso 1 1 calc R U . . .
H23B H 0.1610 0.0693 0.4643 0.030 Uiso 1 1 calc R U . . .
H23C H 0.3120 0.1190 0.4614 0.030 Uiso 1 1 calc R U . . .
B1 B 0.3200(3) 0.5079(3) 0.6578(3) 0.0196(6) Uani 1 1 d . . . . .
H1 H 0.371(3) 0.533(3) 0.414(3) 0.021(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C15 1.767(3) . ?
Mn1 C17 1.845(3) . ?
Mn1 C16 1.851(3) . ?
Mn1 P1 2.3330(8) . ?
Mn1 P2 2.3336(9) . ?
Mn1 C1 2.408(3) . ?
P1 C7 1.847(3) . ?
P1 C12 1.849(3) . ?
P1 C9 1.854(3) . ?
P2 C21 1.843(3) . ?
P2 C8 1.849(3) . ?
P2 C18 1.854(3) . ?
F1 B1 1.407(5) . ?
F2 B1 1.376(4) . ?
F1' B1 1.27(4) . ?
F2' B1 1.43(3) . ?
F3 B1 1.399(4) . ?
F4 B1 1.386(4) . ?
O1 C15 1.162(3) . ?
O2 C16 1.142(3) . ?
O3 C17 1.142(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.402(4) . ?
C1 H1 0.96(3) . ?
C2 C3 1.392(4) . ?
C2 C8 1.510(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(4) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.530(4) . ?
C9 C11 1.539(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.528(4) . ?
C12 C13 1.530(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 C19 1.530(4) . ?
C18 C20 1.530(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(4) . ?
C21 C23 1.541(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C15 Mn1 C17 89.33(12) . . ?
C15 Mn1 C16 85.60(12) . . ?
C17 Mn1 C16 174.78(12) . . ?
C15 Mn1 P1 96.99(9) . . ?
C17 Mn1 P1 88.34(10) . . ?
C16 Mn1 P1 93.53(10) . . ?
C15 Mn1 P2 98.95(10) . . ?
C17 Mn1 P2 90.00(9) . . ?
C16 Mn1 P2 89.54(10) . . ?
P1 Mn1 P2 163.95(4) . . ?
C15 Mn1 C1 175.33(12) . . ?
C17 Mn1 C1 86.05(10) . . ?
C16 Mn1 C1 99.03(11) . . ?
P1 Mn1 C1 82.17(7) . . ?
P2 Mn1 C1 81.80(7) . . ?
C7 P1 C12 106.10(13) . . ?
C7 P1 C9 102.26(13) . . ?
C12 P1 C9 106.23(13) . . ?
C7 P1 Mn1 102.73(9) . . ?
C12 P1 Mn1 122.38(10) . . ?
C9 P1 Mn1 114.85(9) . . ?
C21 P2 C8 103.25(13) . . ?
C21 P2 C18 104.76(13) . . ?
C8 P2 C18 106.48(13) . . ?
C21 P2 Mn1 117.64(9) . . ?
C8 P2 Mn1 103.37(9) . . ?
C18 P2 Mn1 119.62(9) . . ?
C6 C1 C2 122.6(3) . . ?
C6 C1 Mn1 102.22(18) . . ?
C2 C1 Mn1 103.31(19) . . ?
C6 C1 H1 114(2) . . ?
C2 C1 H1 122(2) . . ?
Mn1 C1 H1 72.0(19) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C8 124.5(3) . . ?
C1 C2 C8 117.3(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 117.5(3) . . ?
C5 C6 C7 123.8(3) . . ?
C6 C7 P1 105.79(18) . . ?
C6 C7 H7A 110.6 . . ?
P1 C7 H7A 110.6 . . ?
C6 C7 H7AB 110.6 . . ?
P1 C7 H7AB 110.6 . . ?
H7A C7 H7AB 108.7 . . ?
C2 C8 P2 106.39(18) . . ?
C2 C8 H8A 110.5 . . ?
P2 C8 H8A 110.5 . . ?
C2 C8 H8AB 110.5 . . ?
P2 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.6 . . ?
C10 C9 C11 109.9(2) . . ?
C10 C9 P1 113.9(2) . . ?
C11 C9 P1 114.27(19) . . ?
C10 C9 H9 106.0 . . ?
C11 C9 H9 106.0 . . ?
P1 C9 H9 106.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 110.6(3) . . ?
C14 C12 P1 111.1(2) . . ?
C13 C12 P1 113.5(2) . . ?
C14 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
P1 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Mn1 178.6(3) . . ?
O2 C16 Mn1 171.5(2) . . ?
O3 C17 Mn1 177.4(2) . . ?
C19 C18 C20 110.3(2) . . ?
C19 C18 P2 114.29(19) . . ?
C20 C18 P2 111.86(19) . . ?
C19 C18 H18 106.6 . . ?
C20 C18 H18 106.6 . . ?
P2 C18 H18 106.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 110.9(2) . . ?
C22 C21 P2 112.9(2) . . ?
C23 C21 P2 112.9(2) . . ?
C22 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
P2 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1' B1 F4 108.4(14) . . ?
F2 B1 F4 112.8(3) . . ?
F1' B1 F3 126.4(18) . . ?
F2 B1 F3 110.1(3) . . ?
F4 B1 F3 109.0(3) . . ?
F2 B1 F1 109.3(3) . . ?
F4 B1 F1 107.9(3) . . ?
F3 B1 F1 107.6(3) . . ?
F1' B1 F2' 112.7(16) . . ?
F4 B1 F2' 91.7(15) . . ?
F3 B1 F2' 103.0(13) . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.075


####################################################################### 
# 
# 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 2097019'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H43 Fe O2 P2'
_chemical_formula_weight         505.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.9522(13)
_cell_length_b                   16.060(2)
_cell_length_c                   15.927(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.685(3)
_cell_angle_gamma                90
_cell_volume                     2669.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      32.70

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.705
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48387
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         32.786
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9841
_reflns_number_gt                7610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.2692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9841
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47843(2) 0.73903(2) 0.44542(2) 0.01007(4) Uani 1 1 d . . . . .
P1 P 0.61990(3) 0.81566(2) 0.39975(2) 0.01119(6) Uani 1 1 d . . . . .
P2 P 0.29045(3) 0.67108(2) 0.42375(2) 0.01219(6) Uani 1 1 d . . . . .
O1 O 0.42422(9) 0.86169(6) 0.56597(6) 0.02224(19) Uani 1 1 d . . . . .
O2 O 0.65344(9) 0.62608(6) 0.57067(7) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.49952(11) 0.65796(7) 0.35398(8) 0.0138(2) Uani 1 1 d . . . . .
C2 C 0.59875(11) 0.66660(7) 0.31467(8) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.61215(12) 0.60978(8) 0.25136(9) 0.0204(2) Uani 1 1 d . . . . .
H3 H 0.6784 0.6173 0.2250 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52950(13) 0.54256(8) 0.22690(9) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.5382 0.5047 0.1832 0.027 Uiso 1 1 calc R U . . .
C5 C 0.43378(12) 0.53080(8) 0.26657(9) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.3776 0.4845 0.2503 0.025 Uiso 1 1 calc R U . . .
C6 C 0.42001(11) 0.58667(7) 0.32999(8) 0.0161(2) Uani 1 1 d . . . . .
C7 C 0.69298(12) 0.73736(8) 0.34524(9) 0.0178(2) Uani 1 1 d . . . . .
H7A H 0.7130 0.7626 0.2942 0.021 Uiso 1 1 calc R U . . .
H7AB H 0.7737 0.7164 0.3870 0.021 Uiso 1 1 calc R U . . .
C8 C 0.32146(12) 0.57141(7) 0.37747(9) 0.0192(2) Uani 1 1 d . . . . .
H8A H 0.3542 0.5301 0.4252 0.023 Uiso 1 1 calc R U . . .
H8AB H 0.2413 0.5495 0.3358 0.023 Uiso 1 1 calc R U . . .
C9 C 0.54553(11) 0.89412(7) 0.30993(8) 0.0150(2) Uani 1 1 d . . . . .
C10 C 0.46635(13) 0.84489(9) 0.22879(9) 0.0240(3) Uani 1 1 d . . . . .
H10A H 0.4209 0.8838 0.1824 0.036 Uiso 1 1 calc R U . . .
H10B H 0.4041 0.8097 0.2451 0.036 Uiso 1 1 calc R U . . .
H10C H 0.5236 0.8098 0.2071 0.036 Uiso 1 1 calc R U . . .
C11 C 0.45386(12) 0.95056(8) 0.34046(9) 0.0195(2) Uani 1 1 d . . . . .
H11A H 0.4107 0.9889 0.2928 0.029 Uiso 1 1 calc R U . . .
H11B H 0.5026 0.9825 0.3922 0.029 Uiso 1 1 calc R U . . .
H11C H 0.3898 0.9162 0.3559 0.029 Uiso 1 1 calc R U . . .
C12 C 0.64138(12) 0.94844(8) 0.28147(9) 0.0226(3) Uani 1 1 d . . . . .
H12A H 0.7059 0.9128 0.2683 0.034 Uiso 1 1 calc R U . . .
H12B H 0.6836 0.9869 0.3292 0.034 Uiso 1 1 calc R U . . .
H12C H 0.5958 0.9802 0.2287 0.034 Uiso 1 1 calc R U . . .
C13 C 0.76200(11) 0.86475(7) 0.48465(8) 0.0146(2) Uani 1 1 d . . . . .
C14 C 0.87580(12) 0.88315(9) 0.44990(9) 0.0231(3) Uani 1 1 d . . . . .
H14A H 0.8976 0.8328 0.4227 0.035 Uiso 1 1 calc R U . . .
H14B H 0.9499 0.9006 0.4989 0.035 Uiso 1 1 calc R U . . .
H14C H 0.8525 0.9278 0.4060 0.035 Uiso 1 1 calc R U . . .
C15 C 0.80905(12) 0.80237(8) 0.56111(9) 0.0201(2) Uani 1 1 d . . . . .
H15A H 0.8307 0.7495 0.5385 0.030 Uiso 1 1 calc R U . . .
H15B H 0.7412 0.7931 0.5884 0.030 Uiso 1 1 calc R U . . .
H15C H 0.8851 0.8248 0.6051 0.030 Uiso 1 1 calc R U . . .
C16 C 0.72157(12) 0.94491(8) 0.52175(9) 0.0209(3) Uani 1 1 d . . . . .
H16A H 0.7023 0.9882 0.4763 0.031 Uiso 1 1 calc R U . . .
H16B H 0.7915 0.9637 0.5728 0.031 Uiso 1 1 calc R U . . .
H16C H 0.6452 0.9339 0.5398 0.031 Uiso 1 1 calc R U . . .
C17 C 0.14924(11) 0.71710(8) 0.33570(8) 0.0167(2) Uani 1 1 d . . . . .
C18 C 0.17728(12) 0.70793(10) 0.24725(9) 0.0250(3) Uani 1 1 d . . . . .
H18A H 0.1692 0.6493 0.2293 0.038 Uiso 1 1 calc R U . . .
H18B H 0.2646 0.7272 0.2537 0.038 Uiso 1 1 calc R U . . .
H18C H 0.1160 0.7414 0.2023 0.038 Uiso 1 1 calc R U . . .
C19 C 0.01947(12) 0.67470(9) 0.32477(10) 0.0240(3) Uani 1 1 d . . . . .
H19A H -0.0455 0.6988 0.2740 0.036 Uiso 1 1 calc R U . . .
H19B H -0.0058 0.6834 0.3781 0.036 Uiso 1 1 calc R U . . .
H19C H 0.0270 0.6149 0.3152 0.036 Uiso 1 1 calc R U . . .
C20 C 0.13912(12) 0.81040(8) 0.35444(10) 0.0244(3) Uani 1 1 d . . . . .
H20A H 0.2172 0.8389 0.3523 0.037 Uiso 1 1 calc R U . . .
H20B H 0.1288 0.8175 0.4130 0.037 Uiso 1 1 calc R U . . .
H20C H 0.0649 0.8343 0.3099 0.037 Uiso 1 1 calc R U . . .
C21 C 0.23793(12) 0.63972(8) 0.52217(8) 0.0199(2) Uani 1 1 d . . . . .
C22 C 0.35921(14) 0.61676(10) 0.59744(10) 0.0303(3) Uani 1 1 d . . . . .
H22A H 0.4065 0.5732 0.5774 0.045 Uiso 1 1 calc R U . . .
H22B H 0.3347 0.5963 0.6480 0.045 Uiso 1 1 calc R U . . .
H22C H 0.4136 0.6661 0.6149 0.045 Uiso 1 1 calc R U . . .
C23 C 0.14981(14) 0.56260(9) 0.50473(10) 0.0287(3) Uani 1 1 d . . . . .
H23A H 0.0705 0.5751 0.4577 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1293 0.5479 0.5586 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1936 0.5158 0.4868 0.043 Uiso 1 1 calc R U . . .
C24 C 0.17260(14) 0.71234(10) 0.55408(10) 0.0280(3) Uani 1 1 d . . . . .
H24A H 0.2274 0.7618 0.5625 0.042 Uiso 1 1 calc R U . . .
H24B H 0.1586 0.6974 0.6101 0.042 Uiso 1 1 calc R U . . .
H24C H 0.0900 0.7242 0.5101 0.042 Uiso 1 1 calc R U . . .
C25 C 0.44591(11) 0.81493(7) 0.51737(8) 0.0147(2) Uani 1 1 d . . . . .
C26 C 0.58438(11) 0.67267(7) 0.52472(8) 0.0156(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 1.7814(12) . ?
Fe1 C26 1.7853(12) . ?
Fe1 C1 2.0185(11) . ?
Fe1 P2 2.2621(4) . ?
Fe1 P1 2.2647(4) . ?
P1 C7 1.8433(12) . ?
P1 C9 1.8947(12) . ?
P1 C13 1.8957(12) . ?
P2 C8 1.8365(12) . ?
P2 C17 1.8938(12) . ?
P2 C21 1.8946(13) . ?
O1 C25 1.1538(15) . ?
O2 C26 1.1537(15) . ?
C1 C2 1.4162(17) . ?
C1 C6 1.4188(16) . ?
C2 C3 1.4003(16) . ?
C2 C7 1.5127(17) . ?
C3 C4 1.3865(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3931(17) . ?
C5 H5 0.9500 . ?
C6 C8 1.5142(18) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C12 1.5354(17) . ?
C9 C11 1.5371(17) . ?
C9 C10 1.5383(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.5366(17) . ?
C13 C14 1.5382(17) . ?
C13 C15 1.5398(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5373(18) . ?
C17 C19 1.5374(17) . ?
C17 C20 1.5385(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.533(2) . ?
C21 C22 1.5395(19) . ?
C21 C23 1.5426(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C25 Fe1 C26 99.64(5) . . ?
C25 Fe1 C1 174.01(5) . . ?
C26 Fe1 C1 86.16(5) . . ?
C25 Fe1 P2 94.46(4) . . ?
C26 Fe1 P2 100.71(4) . . ?
C1 Fe1 P2 82.93(3) . . ?
C25 Fe1 P1 97.17(4) . . ?
C26 Fe1 P1 100.98(4) . . ?
C1 Fe1 P1 83.07(4) . . ?
P2 Fe1 P1 153.238(14) . . ?
C7 P1 C9 104.28(6) . . ?
C7 P1 C13 103.88(6) . . ?
C9 P1 C13 109.48(5) . . ?
C7 P1 Fe1 102.58(4) . . ?
C9 P1 Fe1 115.14(4) . . ?
C13 P1 Fe1 119.37(4) . . ?
C8 P2 C17 104.59(6) . . ?
C8 P2 C21 103.89(6) . . ?
C17 P2 C21 109.36(6) . . ?
C8 P2 Fe1 102.18(4) . . ?
C17 P2 Fe1 115.17(4) . . ?
C21 P2 Fe1 119.54(4) . . ?
C2 C1 C6 116.78(10) . . ?
C2 C1 Fe1 121.81(8) . . ?
C6 C1 Fe1 121.30(9) . . ?
C3 C2 C1 121.12(11) . . ?
C3 C2 C7 120.72(11) . . ?
C1 C2 C7 118.13(10) . . ?
C4 C3 C2 120.49(12) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.72(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.28(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.49(11) . . ?
C5 C6 C8 120.56(11) . . ?
C1 C6 C8 117.93(10) . . ?
C2 C7 P1 108.22(8) . . ?
C2 C7 H7A 110.1 . . ?
P1 C7 H7A 110.1 . . ?
C2 C7 H7AB 110.1 . . ?
P1 C7 H7AB 110.1 . . ?
H7A C7 H7AB 108.4 . . ?
C6 C8 P2 107.83(8) . . ?
C6 C8 H8A 110.1 . . ?
P2 C8 H8A 110.1 . . ?
C6 C8 H8AB 110.1 . . ?
P2 C8 H8AB 110.1 . . ?
H8A C8 H8AB 108.5 . . ?
C12 C9 C11 109.22(10) . . ?
C12 C9 C10 107.79(10) . . ?
C11 C9 C10 108.25(10) . . ?
C12 C9 P1 115.16(8) . . ?
C11 C9 P1 109.00(8) . . ?
C10 C9 P1 107.20(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 109.69(10) . . ?
C16 C13 C15 107.90(10) . . ?
C14 C13 C15 107.25(10) . . ?
C16 C13 P1 110.65(8) . . ?
C14 C13 P1 113.74(9) . . ?
C15 C13 P1 107.36(8) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 106.79(11) . . ?
C18 C17 C20 108.50(11) . . ?
C19 C17 C20 109.55(10) . . ?
C18 C17 P2 107.20(8) . . ?
C19 C17 P2 115.46(9) . . ?
C20 C17 P2 109.10(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 107.65(12) . . ?
C24 C21 C23 109.93(11) . . ?
C22 C21 C23 107.01(11) . . ?
C24 C21 P2 111.20(9) . . ?
C22 C21 P2 107.52(9) . . ?
C23 C21 P2 113.27(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 Fe1 177.44(10) . . ?
O2 C26 Fe1 174.79(11) . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2097018'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H35 Br Fe O2 P2'
_chemical_formula_weight         529.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.2190(15)
_cell_length_b                   13.5863(12)
_cell_length_c                   21.3867(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4712.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      32.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.487
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58434
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         32.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8605
_reflns_number_gt                6117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.6157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8605
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54127(2) 0.15459(2) 0.62733(2) 0.01833(5) Uani 1 1 d . . . . .
C1 C 0.37396(10) 0.27082(14) 0.68102(8) 0.0149(3) Uani 1 1 d . . . . .
P1 P 0.51100(3) 0.39010(3) 0.68340(2) 0.01358(9) Uani 1 1 d . . . . .
O1 O 0.56858(8) 0.34879(10) 0.50750(6) 0.0219(3) Uani 1 1 d . . . . .
Fe1 Fe 0.44942(2) 0.30094(2) 0.60737(2) 0.01118(5) Uani 1 1 d . . . . .
C2 C 0.36926(11) 0.33507(14) 0.73265(8) 0.0169(3) Uani 1 1 d . . . . .
O2 O 0.34502(8) 0.46706(10) 0.57938(7) 0.0237(3) Uani 1 1 d . . . . .
P2 P 0.36456(3) 0.19132(3) 0.55935(2) 0.01215(8) Uani 1 1 d . . . . .
C3 C 0.32135(11) 0.31075(16) 0.78501(8) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.3199 0.3537 0.8201 0.025 Uiso 1 1 calc R U . . .
C4 C 0.27610(11) 0.22425(15) 0.78572(9) 0.0220(4) Uani 1 1 d . . . . .
H4 H 0.2440 0.2077 0.8213 0.026 Uiso 1 1 calc R U . . .
C5 C 0.27778(11) 0.16174(14) 0.73427(9) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.2458 0.1031 0.7345 0.023 Uiso 1 1 calc R U . . .
C6 C 0.32622(11) 0.18461(13) 0.68219(8) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.42219(11) 0.42670(14) 0.73099(9) 0.0193(4) Uani 1 1 d . . . . .
H7A H 0.4396 0.4460 0.7736 0.023 Uiso 1 1 calc R U . . .
H7AB H 0.3922 0.4823 0.7115 0.023 Uiso 1 1 calc R U . . .
C8 C 0.32947(12) 0.11700(14) 0.62611(8) 0.0172(3) Uani 1 1 d . . . . .
H8A H 0.2742 0.0891 0.6176 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.3683 0.0621 0.6339 0.021 Uiso 1 1 calc R U . . .
C9 C 0.58079(11) 0.32939(14) 0.74011(8) 0.0182(4) Uani 1 1 d . . . . .
H9 H 0.6265 0.2988 0.7155 0.022 Uiso 1 1 calc R U . . .
C10 C 0.53989(12) 0.24658(15) 0.77799(9) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.5005 0.2751 0.8077 0.031 Uiso 1 1 calc R U . . .
H10B H 0.5822 0.2099 0.8009 0.031 Uiso 1 1 calc R U . . .
H10C H 0.5108 0.2019 0.7495 0.031 Uiso 1 1 calc R U . . .
C11 C 0.62029(14) 0.40198(16) 0.78588(9) 0.0274(4) Uani 1 1 d . . . . .
H11A H 0.6520 0.4512 0.7625 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6571 0.3663 0.8143 0.041 Uiso 1 1 calc R U . . .
H11C H 0.5771 0.4349 0.8101 0.041 Uiso 1 1 calc R U . . .
C12 C 0.56841(11) 0.50292(13) 0.66189(8) 0.0171(3) Uani 1 1 d . . . . .
H12 H 0.5759 0.5428 0.7008 0.021 Uiso 1 1 calc R U . . .
C13 C 0.52233(12) 0.56657(14) 0.61476(9) 0.0215(4) Uani 1 1 d . . . . .
H13A H 0.5185 0.5316 0.5748 0.032 Uiso 1 1 calc R U . . .
H13B H 0.5521 0.6286 0.6088 0.032 Uiso 1 1 calc R U . . .
H13C H 0.4667 0.5804 0.6304 0.032 Uiso 1 1 calc R U . . .
C14 C 0.65456(12) 0.47774(15) 0.63657(9) 0.0218(4) Uani 1 1 d . . . . .
H14A H 0.6491 0.4408 0.5974 0.033 Uiso 1 1 calc R U . . .
H14B H 0.6842 0.4377 0.6673 0.033 Uiso 1 1 calc R U . . .
H14C H 0.6852 0.5387 0.6288 0.033 Uiso 1 1 calc R U . . .
C15 C 0.40665(11) 0.09782(13) 0.50451(8) 0.0156(3) Uani 1 1 d . . . . .
H15 H 0.4442 0.0556 0.5301 0.019 Uiso 1 1 calc R U . . .
C16 C 0.34058(13) 0.02877(15) 0.47895(10) 0.0272(4) Uani 1 1 d . . . . .
H16A H 0.3066 0.0640 0.4483 0.041 Uiso 1 1 calc R U . . .
H16B H 0.3057 0.0057 0.5134 0.041 Uiso 1 1 calc R U . . .
H16C H 0.3670 -0.0278 0.4587 0.041 Uiso 1 1 calc R U . . .
C17 C 0.45991(12) 0.13936(14) 0.45171(9) 0.0211(4) Uani 1 1 d . . . . .
H17A H 0.4266 0.1834 0.4257 0.032 Uiso 1 1 calc R U . . .
H17B H 0.4810 0.0852 0.4260 0.032 Uiso 1 1 calc R U . . .
H17C H 0.5063 0.1761 0.4696 0.032 Uiso 1 1 calc R U . . .
C18 C 0.26605(11) 0.23178(13) 0.52336(8) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.2377 0.1707 0.5086 0.020 Uiso 1 1 calc R U . . .
C19 C 0.20762(11) 0.28061(14) 0.57035(9) 0.0192(4) Uani 1 1 d . . . . .
H19A H 0.2335 0.3401 0.5872 0.029 Uiso 1 1 calc R U . . .
H19B H 0.1959 0.2347 0.6045 0.029 Uiso 1 1 calc R U . . .
H19C H 0.1560 0.2983 0.5493 0.029 Uiso 1 1 calc R U . . .
C20 C 0.27890(12) 0.29614(15) 0.46537(9) 0.0217(4) Uani 1 1 d . . . . .
H20A H 0.3112 0.2598 0.4343 0.032 Uiso 1 1 calc R U . . .
H20B H 0.3084 0.3562 0.4772 0.032 Uiso 1 1 calc R U . . .
H20C H 0.2252 0.3136 0.4475 0.032 Uiso 1 1 calc R U . . .
C22 C 0.38615(11) 0.40052(14) 0.59003(8) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.52178(11) 0.32823(13) 0.54564(8) 0.0159(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.5209(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.410(2) . ?
C1 Fe1 2.0362(17) . ?
P1 C7 1.8325(18) . ?
P1 C12 1.8515(19) . ?
P1 C9 1.8528(18) . ?
P1 Fe1 2.2602(5) . ?
O1 C21 1.149(2) . ?
Fe1 C22 1.7380(19) . ?
Fe1 C21 1.8050(19) . ?
Fe1 P2 2.2731(5) . ?
C2 C3 1.403(3) . ?
C2 C7 1.513(3) . ?
O2 C22 1.146(2) . ?
P2 C8 1.8390(18) . ?
P2 C18 1.8567(18) . ?
P2 C15 1.8588(17) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.512(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C11 1.530(3) . ?
C9 C10 1.537(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.524(3) . ?
C12 C14 1.537(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(3) . ?
C15 C17 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.532(3) . ?
C18 C19 1.532(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C6 C1 C2 118.21(16) . . ?
C6 C1 Fe1 120.85(13) . . ?
C2 C1 Fe1 120.93(13) . . ?
C7 P1 C12 107.98(9) . . ?
C7 P1 C9 103.73(9) . . ?
C12 P1 C9 102.94(8) . . ?
C7 P1 Fe1 101.40(6) . . ?
C12 P1 Fe1 119.16(6) . . ?
C9 P1 Fe1 120.15(6) . . ?
C22 Fe1 C21 93.89(8) . . ?
C22 Fe1 C1 88.09(8) . . ?
C21 Fe1 C1 176.28(7) . . ?
C22 Fe1 P1 89.84(6) . . ?
C21 Fe1 P1 97.40(6) . . ?
C1 Fe1 P1 79.45(5) . . ?
C22 Fe1 P2 93.22(6) . . ?
C21 Fe1 P2 101.41(6) . . ?
C1 Fe1 P2 81.60(5) . . ?
P1 Fe1 P2 160.69(2) . . ?
C22 Fe1 Br1 177.40(6) . . ?
C21 Fe1 Br1 84.35(6) . . ?
C1 Fe1 Br1 93.77(5) . . ?
P1 Fe1 Br1 92.281(16) . . ?
P2 Fe1 Br1 85.267(16) . . ?
C3 C2 C1 120.63(17) . . ?
C3 C2 C7 121.80(16) . . ?
C1 C2 C7 117.43(15) . . ?
C8 P2 C18 102.60(8) . . ?
C8 P2 C15 103.19(8) . . ?
C18 P2 C15 104.88(8) . . ?
C8 P2 Fe1 101.33(6) . . ?
C18 P2 Fe1 120.95(6) . . ?
C15 P2 Fe1 120.70(6) . . ?
C4 C3 C2 120.13(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.94(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.38(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.62(17) . . ?
C5 C6 C8 121.11(16) . . ?
C1 C6 C8 118.26(15) . . ?
C2 C7 P1 103.64(12) . . ?
C2 C7 H7A 111.0 . . ?
P1 C7 H7A 111.0 . . ?
C2 C7 H7AB 111.0 . . ?
P1 C7 H7AB 111.0 . . ?
H7A C7 H7AB 109.0 . . ?
C6 C8 P2 107.04(12) . . ?
C6 C8 H8A 110.3 . . ?
P2 C8 H8A 110.3 . . ?
C6 C8 H8AB 110.3 . . ?
P2 C8 H8AB 110.3 . . ?
H8A C8 H8AB 108.6 . . ?
C11 C9 C10 108.39(16) . . ?
C11 C9 P1 112.81(13) . . ?
C10 C9 P1 114.03(13) . . ?
C11 C9 H9 107.1 . . ?
C10 C9 H9 107.1 . . ?
P1 C9 H9 107.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 109.83(16) . . ?
C13 C12 P1 112.79(13) . . ?
C14 C12 P1 111.13(13) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
P1 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 111.04(15) . . ?
C16 C15 P2 112.86(13) . . ?
C17 C15 P2 114.90(12) . . ?
C16 C15 H15 105.7 . . ?
C17 C15 H15 105.7 . . ?
P2 C15 H15 105.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 111.59(15) . . ?
C20 C18 P2 112.81(12) . . ?
C19 C18 P2 112.86(12) . . ?
C20 C18 H18 106.3 . . ?
C19 C18 H18 106.3 . . ?
P2 C18 H18 106.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C22 Fe1 178.86(17) . . ?
O1 C21 Fe1 177.44(16) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.096


