# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2266746'
loop_
_audit_author_name
_audit_author_address
'Joseph Zurakowski'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 B, C24 H47 Fe N2 P2'
_chemical_formula_sum            'C48 H67 B Fe N2 P2'
_chemical_formula_weight         800.63
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4118(10)
_cell_length_b                   14.7221(14)
_cell_length_c                   15.2322(16)
_cell_angle_alpha                96.196(4)
_cell_angle_beta                 93.280(4)
_cell_angle_gamma                105.849(4)
_cell_volume                     2223.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94612
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7065
_reflns_number_total             9147
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9147
_refine_ls_number_restraints     1352
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+2.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-P2A = C16A-P2A = C19A-P2A = C22A-P2A
 0.01 with sigma of 1.879
3. Uiso/Uaniso restraints and constraints
C25A \\sim C25B \\sim C26A \\sim C26B \\sim C27A \\sim C27B \\sim C28A \\sim
C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B: within 2A with sigma of 0.008
and sigma for terminal atoms of 0.016 within 2A
C11A \\sim C11B \\sim C12A \\sim C12B \\sim C13A \\sim C13B \\sim C14A \\sim
C14B \\sim C15A \\sim C15B \\sim C16A \\sim C16B \\sim C17A \\sim C17B: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
C18A \\sim C18B \\sim C19A \\sim C19B \\sim C20A \\sim C20B \\sim C21A \\sim
C21B \\sim C22A \\sim C22B \\sim C23A \\sim C23B \\sim C24A \\sim C24B: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
P2A \\sim P2B: within 2A with sigma of 0.008 and sigma for terminal atoms of
0.016 within 2A
Uanis(C25A) \\sim Ueq, Uanis(C25B) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C30B) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.016
Uanis(C11A) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(C18A) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C23B) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(P2A) \\sim Ueq, Uanis(P2B) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P2A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A,
C23A, C24A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B,
C23B, C24B}
6. Others
 Sof(P2B)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=
 Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=
 Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=
 Sof(H23D)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(P2A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=1-FVAR(2)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,H14B), C16A(H16A,
 H16B), C17A(H17A,H17B), C19A(H19A,H19B), C20A(H20A,H20B), C22A(H22A,H22B),
 C23A(H23A,H23B), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D), C14B(H14C,
 H14D), C16B(H16C,H16D), C17B(H17C,H17D), C19B(H19C,H19D), C20B(H20C,H20D),
 C22B(H22C,H22D), C23B(H23C,H23D)
7.b Aromatic/amide H refined with riding coordinates:
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
7.c Fitted hexagon refined as free rotating group:
 C25A(C26A,C27A,C28A,C29A,C30A), C25B(C26B,C27B,C28B,C29B,C30B)
7.d Idealised Me refined with riding coordinates:
 C15A(H15A,H15B,H15C), C18A(H18A,H18B,H18C), C21A(H21A,H21B,H21C), C24A(H24A,
 H24B,H24C), C15B(H15D,H15E,H15F), C18B(H18D,H18E,H18F), C21B(H21D,H21E,H21F),
 C24B(H24D,H24E,H24F)
7.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.1373(4) 0.7682(2) 0.1898(2) 0.0334(7) Uani 1 1 d . . . . .
C1 C 0.4568(3) 0.7776(2) 0.56971(18) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.4621(3) 0.8500(2) 0.63959(19) 0.0345(6) Uani 1 1 d . . . . .
C3 C 0.5343(3) 0.8321(2) 0.71613(18) 0.0333(6) Uani 1 1 d . . . . .
C4 C 0.5781(3) 0.7502(2) 0.6900(2) 0.0371(6) Uani 1 1 d . . . . .
C5 C 0.5280(3) 0.7150(2) 0.6007(2) 0.0397(7) Uani 1 1 d . . . . .
C6 C 0.3997(4) 0.7722(3) 0.4758(2) 0.0518(9) Uani 1 1 d . . . . .
H6A H 0.332487 0.807531 0.474647 0.078 Uiso 1 1 calc R U . . .
H6B H 0.357579 0.705437 0.451696 0.078 Uiso 1 1 calc R U . . .
H6C H 0.471761 0.800023 0.439724 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4206(4) 0.9386(2) 0.6303(2) 0.0478(8) Uani 1 1 d . . . . .
H7A H 0.484860 0.980365 0.597235 0.072 Uiso 1 1 calc R U . . .
H7B H 0.418489 0.971908 0.689296 0.072 Uiso 1 1 calc R U . . .
H7C H 0.331152 0.921525 0.598369 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5778(3) 0.8971(2) 0.80157(19) 0.0432(7) Uani 1 1 d . . . . .
H8A H 0.581134 0.859218 0.850334 0.065 Uiso 1 1 calc R U . . .
H8B H 0.513785 0.934153 0.812169 0.065 Uiso 1 1 calc R U . . .
H8C H 0.666958 0.940362 0.798134 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6781(3) 0.7171(3) 0.7425(2) 0.0522(9) Uani 1 1 d . . . . .
H9A H 0.652828 0.647314 0.734465 0.078 Uiso 1 1 calc R U . . .
H9B H 0.680157 0.740447 0.805427 0.078 Uiso 1 1 calc R U . . .
H9C H 0.767097 0.741676 0.722030 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5526(4) 0.6315(3) 0.5452(3) 0.0581(10) Uani 1 1 d . . . . .
H10A H 0.625467 0.654362 0.508045 0.087 Uiso 1 1 calc R U . . .
H10B H 0.470851 0.596794 0.507395 0.087 Uiso 1 1 calc R U . . .
H10C H 0.577504 0.589023 0.584099 0.087 Uiso 1 1 calc R U . . .
C25A C 0.0790(10) 0.8469(7) 0.2568(7) 0.0371(17) Uani 0.411(14) 1 d G U P A 1
C26A C 0.1752(9) 0.9218(7) 0.3070(7) 0.0390(16) Uani 0.411(14) 1 d G U P A 1
H26A H 0.267673 0.929671 0.300433 0.047 Uiso 0.411(14) 1 calc R U P A 1
C27A C 0.1362(11) 0.9850(6) 0.3670(6) 0.0433(16) Uani 0.411(14) 1 d G U P A 1
H27A H 0.201985 1.036213 0.401323 0.052 Uiso 0.411(14) 1 calc R U P A 1
C28A C 0.0009(12) 0.9735(6) 0.3766(6) 0.0419(16) Uani 0.411(14) 1 d G U P A 1
H28A H -0.025725 1.016727 0.417573 0.050 Uiso 0.411(14) 1 calc R U P A 1
C29A C -0.0953(10) 0.8986(7) 0.3263(6) 0.0426(16) Uani 0.411(14) 1 d G U P A 1
H29A H -0.187748 0.890701 0.332933 0.051 Uiso 0.411(14) 1 calc R U P A 1
C30A C -0.0563(9) 0.8353(7) 0.2664(7) 0.0431(17) Uani 0.411(14) 1 d G U P A 1
H30A H -0.122062 0.784159 0.232043 0.052 Uiso 0.411(14) 1 calc R U P A 1
C25B C 0.1098(7) 0.8550(4) 0.2613(5) 0.0313(12) Uani 0.589(14) 1 d G U P A 2
C26B C 0.2143(7) 0.9209(5) 0.3144(5) 0.0430(14) Uani 0.589(14) 1 d G U P A 2
H26B H 0.304202 0.919778 0.308612 0.052 Uiso 0.589(14) 1 calc R U P A 2
C27B C 0.1871(8) 0.9884(4) 0.3760(4) 0.0473(14) Uani 0.589(14) 1 d G U P A 2
H27B H 0.258450 1.033468 0.412339 0.057 Uiso 0.589(14) 1 calc R U P A 2
C28B C 0.0555(9) 0.9900(4) 0.3845(4) 0.0417(14) Uani 0.589(14) 1 d G U P A 2
H28B H 0.036913 1.036202 0.426624 0.050 Uiso 0.589(14) 1 calc R U P A 2
C29B C -0.0489(8) 0.9241(5) 0.3314(4) 0.0423(13) Uani 0.589(14) 1 d G U P A 2
H29B H -0.138872 0.925245 0.337180 0.051 Uiso 0.589(14) 1 calc R U P A 2
C30B C -0.0218(7) 0.8566(5) 0.2698(4) 0.0380(13) Uani 0.589(14) 1 d G U P A 2
H30B H -0.093122 0.811554 0.233452 0.046 Uiso 0.589(14) 1 calc R U P A 2
C31 C -0.0413(4) 0.7853(2) 0.0640(2) 0.0433(7) Uani 1 1 d . . . . .
H31 H -0.020110 0.850756 0.087057 0.052 Uiso 1 1 calc R U . . .
C32 C -0.1331(4) 0.7517(3) -0.0093(2) 0.0503(8) Uani 1 1 d . . . . .
H32 H -0.174258 0.794062 -0.034796 0.060 Uiso 1 1 calc R U . . .
C33 C -0.1661(3) 0.6577(2) -0.0462(2) 0.0443(7) Uani 1 1 d . . . . .
H33 H -0.228782 0.635049 -0.096967 0.053 Uiso 1 1 calc R U . . .
C34 C -0.1058(3) 0.5974(2) -0.0077(2) 0.0399(7) Uani 1 1 d . . . . .
H34 H -0.126514 0.532409 -0.032127 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0150(3) 0.6316(2) 0.06673(19) 0.0351(6) Uani 1 1 d . . . . .
H35 H 0.023922 0.588227 0.092424 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0221(3) 0.7264(2) 0.10584(18) 0.0336(6) Uani 1 1 d . . . . .
C37 C 0.2828(3) 0.81520(18) 0.15130(18) 0.0352(6) Uani 1 1 d . . . . .
C38 C 0.2939(4) 0.8477(2) 0.0685(2) 0.0427(7) Uani 1 1 d . . . . .
H38 H 0.214159 0.842492 0.032351 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4167(4) 0.8875(2) 0.0368(2) 0.0530(9) Uani 1 1 d . . . . .
H39 H 0.419007 0.908987 -0.019867 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5342(4) 0.8960(2) 0.0865(3) 0.0571(9) Uani 1 1 d . . . . .
H40 H 0.618017 0.923048 0.064567 0.069 Uiso 1 1 calc R U . . .
C41 C 0.5292(4) 0.8648(2) 0.1687(2) 0.0513(8) Uani 1 1 d . . . . .
H41 H 0.609814 0.869906 0.203839 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4055(3) 0.8258(2) 0.2001(2) 0.0437(7) Uani 1 1 d . . . . .
H42 H 0.404247 0.805443 0.257175 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1496(3) 0.68068(19) 0.24504(18) 0.0302(6) Uani 1 1 d . . . . .
C44 C 0.2249(3) 0.6191(2) 0.2176(2) 0.0409(7) Uani 1 1 d . . . . .
H44 H 0.269706 0.628640 0.165261 0.049 Uiso 1 1 calc R U . . .
C45 C 0.2373(3) 0.5452(2) 0.2628(2) 0.0457(8) Uani 1 1 d . . . . .
H45 H 0.290368 0.505722 0.241674 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1729(3) 0.5285(2) 0.3386(2) 0.0419(7) Uani 1 1 d . . . . .
H46 H 0.182921 0.478750 0.370831 0.050 Uiso 1 1 calc R U . . .
C47 C 0.0935(3) 0.5854(2) 0.3667(2) 0.0390(7) Uani 1 1 d . . . . .
H47 H 0.045995 0.573502 0.417645 0.047 Uiso 1 1 calc R U . . .
C48 C 0.0831(3) 0.6602(2) 0.32057(18) 0.0319(6) Uani 1 1 d . . . . .
H48 H 0.028616 0.698767 0.341367 0.038 Uiso 1 1 calc R U . . .
Fe1 Fe 0.36568(4) 0.71380(3) 0.67764(2) 0.02920(12) Uani 1 1 d . . . . .
N1 N 0.2601(3) 0.60996(19) 0.60407(17) 0.0382(6) Uani 1 1 d . . . . .
N2 N 0.2061(3) 0.5510(2) 0.5614(2) 0.0543(7) Uani 1 1 d . . . . .
P1 P 0.18720(8) 0.75277(7) 0.72580(6) 0.0455(2) Uani 1 1 d . . . . .
P2A P 0.3176(4) 0.6397(2) 0.8000(2) 0.0299(7) Uani 0.355(3) 1 d D U P B 1
C11A C 0.0745(8) 0.6709(6) 0.7700(6) 0.0335(16) Uani 0.355(3) 1 d D U P B 1
H11A H 0.003151 0.696397 0.794033 0.040 Uiso 0.355(3) 1 calc R U P B 1
H11B H 0.033475 0.613436 0.726845 0.040 Uiso 0.355(3) 1 calc R U P B 1
C12A C 0.1668(9) 0.6505(7) 0.8451(6) 0.0329(17) Uani 0.355(3) 1 d D U P B 1
H12A H 0.120814 0.590810 0.868134 0.039 Uiso 0.355(3) 1 calc R U P B 1
H12B H 0.187947 0.703146 0.894575 0.039 Uiso 0.355(3) 1 calc R U P B 1
C13A C 0.2816(9) 0.5050(6) 0.7720(6) 0.0426(16) Uani 0.355(3) 1 d D U P B 1
H13A H 0.225493 0.488448 0.821423 0.051 Uiso 0.355(3) 1 calc R U P B 1
H13B H 0.214839 0.498540 0.721021 0.051 Uiso 0.355(3) 1 calc R U P B 1
C14A C 0.2993(14) 0.4204(8) 0.7532(10) 0.072(2) Uani 0.355(3) 1 d D U P B 1
H14A H 0.204214 0.385163 0.735623 0.086 Uiso 0.355(3) 1 calc R U P B 1
H14B H 0.313719 0.407772 0.814983 0.086 Uiso 0.355(3) 1 calc R U P B 1
C15A C 0.354(4) 0.3547(18) 0.714(3) 0.068(4) Uani 0.355(3) 1 d D U P B 1
H15A H 0.292410 0.316229 0.664075 0.103 Uiso 0.355(3) 1 calc R U P B 1
H15B H 0.370162 0.313403 0.757012 0.103 Uiso 0.355(3) 1 calc R U P B 1
H15C H 0.439146 0.387020 0.691942 0.103 Uiso 0.355(3) 1 calc R U P B 1
C16A C 0.440(2) 0.6629(19) 0.8972(11) 0.038(2) Uani 0.355(3) 1 d D U P B 1
H16A H 0.524026 0.649664 0.880027 0.046 Uiso 0.355(3) 1 calc R U P B 1
H16B H 0.461153 0.730264 0.923808 0.046 Uiso 0.355(3) 1 calc R U P B 1
C17A C 0.375(2) 0.5959(11) 0.9644(11) 0.037(2) Uani 0.355(3) 1 d D U P B 1
H17A H 0.289121 0.607368 0.979105 0.045 Uiso 0.355(3) 1 calc R U P B 1
H17B H 0.357108 0.528653 0.938133 0.045 Uiso 0.355(3) 1 calc R U P B 1
C18A C 0.470(2) 0.615(2) 1.0475(15) 0.036(4) Uani 0.355(3) 1 d D U P B 1
H18A H 0.556118 0.605601 1.032195 0.055 Uiso 0.355(3) 1 calc R U P B 1
H18B H 0.431569 0.571573 1.089416 0.055 Uiso 0.355(3) 1 calc R U P B 1
H18C H 0.484498 0.681080 1.074612 0.055 Uiso 0.355(3) 1 calc R U P B 1
C19A C 0.2064(17) 0.8694(16) 0.8004(15) 0.042(2) Uani 0.355(3) 1 d D U P B 1
H19A H 0.253739 0.869856 0.858791 0.050 Uiso 0.355(3) 1 calc R U P B 1
H19B H 0.255887 0.924692 0.772520 0.050 Uiso 0.355(3) 1 calc R U P B 1
C20A C 0.0569(15) 0.8703(12) 0.8100(10) 0.042(2) Uani 0.355(3) 1 d D U P B 1
H20A H 0.011748 0.872558 0.751584 0.050 Uiso 0.355(3) 1 calc R U P B 1
H20B H 0.006695 0.812328 0.833959 0.050 Uiso 0.355(3) 1 calc R U P B 1
C21A C 0.0623(16) 0.9586(12) 0.8732(10) 0.046(3) Uani 0.355(3) 1 d D U P B 1
H21A H 0.107706 0.955621 0.930549 0.069 Uiso 0.355(3) 1 calc R U P B 1
H21B H -0.029088 0.961896 0.881462 0.069 Uiso 0.355(3) 1 calc R U P B 1
H21C H 0.111741 1.015396 0.848508 0.069 Uiso 0.355(3) 1 calc R U P B 1
C22A C 0.0699(9) 0.7951(7) 0.6316(6) 0.0455(17) Uani 0.355(3) 1 d D U P B 1
H22A H -0.000834 0.816807 0.660913 0.055 Uiso 0.355(3) 1 calc R U P B 1
H22B H 0.126609 0.849452 0.605779 0.055 Uiso 0.355(3) 1 calc R U P B 1
C23A C 0.0067(10) 0.7169(8) 0.5598(6) 0.0487(18) Uani 0.355(3) 1 d D U P B 1
H23A H -0.036093 0.658854 0.586322 0.058 Uiso 0.355(3) 1 calc R U P B 1
H23B H 0.077100 0.703056 0.523902 0.058 Uiso 0.355(3) 1 calc R U P B 1
C24A C -0.097(2) 0.7400(16) 0.4998(15) 0.056(4) Uani 0.355(3) 1 d D U P B 1
H24A H -0.153055 0.770152 0.535690 0.084 Uiso 0.355(3) 1 calc R U P B 1
H24B H -0.153561 0.681224 0.465130 0.084 Uiso 0.355(3) 1 calc R U P B 1
H24C H -0.052338 0.783622 0.459504 0.084 Uiso 0.355(3) 1 calc R U P B 1
P2B P 0.35014(19) 0.61739(14) 0.78323(13) 0.0309(4) Uani 0.645(3) 1 d D U P B 2
C11B C 0.1273(6) 0.6665(4) 0.8145(4) 0.0379(11) Uani 0.645(3) 1 d D U P B 2
H11C H 0.163089 0.700078 0.874489 0.045 Uiso 0.645(3) 1 calc R U P B 2
H11D H 0.028175 0.648180 0.812068 0.045 Uiso 0.645(3) 1 calc R U P B 2
C12B C 0.1738(5) 0.5776(3) 0.7987(3) 0.0400(10) Uani 0.645(3) 1 d D U P B 2
H12C H 0.123482 0.535913 0.745366 0.048 Uiso 0.645(3) 1 calc R U P B 2
H12D H 0.159665 0.541603 0.850259 0.048 Uiso 0.645(3) 1 calc R U P B 2
C13B C 0.4027(5) 0.4981(4) 0.7529(4) 0.0473(11) Uani 0.645(3) 1 d D U P B 2
H13C H 0.489104 0.517244 0.726411 0.057 Uiso 0.645(3) 1 calc R U P B 2
H13D H 0.422402 0.476327 0.810157 0.057 Uiso 0.645(3) 1 calc R U P B 2
C14B C 0.3349(9) 0.4286(6) 0.7059(6) 0.0881(18) Uani 0.645(3) 1 d D U P B 2
H14C H 0.334892 0.444504 0.644414 0.106 Uiso 0.645(3) 1 calc R U P B 2
H14D H 0.241766 0.417661 0.722347 0.106 Uiso 0.645(3) 1 calc R U P B 2
C15B C 0.367(2) 0.3391(10) 0.7045(15) 0.074(2) Uani 0.645(3) 1 d D U P B 2
H15D H 0.458247 0.346859 0.686754 0.111 Uiso 0.645(3) 1 calc R U P B 2
H15E H 0.303353 0.290703 0.662059 0.111 Uiso 0.645(3) 1 calc R U P B 2
H15F H 0.362120 0.318895 0.763773 0.111 Uiso 0.645(3) 1 calc R U P B 2
C16B C 0.4344(12) 0.6647(11) 0.8932(6) 0.0365(14) Uani 0.645(3) 1 d D U P B 2
H16C H 0.530034 0.667474 0.890028 0.044 Uiso 0.645(3) 1 calc R U P B 2
H16D H 0.430463 0.731340 0.904951 0.044 Uiso 0.645(3) 1 calc R U P B 2
C17B C 0.3894(11) 0.6170(6) 0.9749(6) 0.0428(16) Uani 0.645(3) 1 d D U P B 2
H17C H 0.317814 0.642224 0.998924 0.051 Uiso 0.645(3) 1 calc R U P B 2
H17D H 0.350661 0.547779 0.956669 0.051 Uiso 0.645(3) 1 calc R U P B 2
C18B C 0.5010(14) 0.6322(13) 1.0473(9) 0.048(3) Uani 0.645(3) 1 d D U P B 2
H18D H 0.573857 0.609505 1.023566 0.072 Uiso 0.645(3) 1 calc R U P B 2
H18E H 0.466941 0.596731 1.095950 0.072 Uiso 0.645(3) 1 calc R U P B 2
H18F H 0.534858 0.700179 1.069369 0.072 Uiso 0.645(3) 1 calc R U P B 2
C19B C 0.1974(9) 0.8647(8) 0.7876(7) 0.0398(16) Uani 0.645(3) 1 d D U P B 2
H19C H 0.272958 0.878016 0.834101 0.048 Uiso 0.645(3) 1 calc R U P B 2
H19D H 0.222580 0.913644 0.747087 0.048 Uiso 0.645(3) 1 calc R U P B 2
C20B C 0.0759(8) 0.8811(7) 0.8335(5) 0.0498(17) Uani 0.645(3) 1 d D U P B 2
H20C H 0.005505 0.881157 0.786976 0.060 Uiso 0.645(3) 1 calc R U P B 2
H20D H 0.039524 0.826383 0.866102 0.060 Uiso 0.645(3) 1 calc R U P B 2
C21B C 0.1021(9) 0.9712(7) 0.8971(6) 0.054(2) Uani 0.645(3) 1 d D U P B 2
H21D H 0.169748 0.971631 0.944744 0.081 Uiso 0.645(3) 1 calc R U P B 2
H21E H 0.018810 0.974308 0.922605 0.081 Uiso 0.645(3) 1 calc R U P B 2
H21F H 0.134751 1.026413 0.865487 0.081 Uiso 0.645(3) 1 calc R U P B 2
C22B C 0.0451(4) 0.7184(3) 0.6477(3) 0.0364(10) Uani 0.645(3) 1 d D U P B 2
H22C H 0.029055 0.650579 0.623987 0.044 Uiso 0.645(3) 1 calc R U P B 2
H22D H -0.034177 0.724445 0.678194 0.044 Uiso 0.645(3) 1 calc R U P B 2
C23B C 0.0592(5) 0.7768(4) 0.5716(3) 0.0409(10) Uani 0.645(3) 1 d D U P B 2
H23C H 0.127548 0.761614 0.534539 0.049 Uiso 0.645(3) 1 calc R U P B 2
H23D H 0.091473 0.845133 0.595410 0.049 Uiso 0.645(3) 1 calc R U P B 2
C24B C -0.0720(10) 0.7590(8) 0.5135(8) 0.049(2) Uani 0.645(3) 1 d D U P B 2
H24D H -0.105683 0.691200 0.490746 0.074 Uiso 0.645(3) 1 calc R U P B 2
H24E H -0.056048 0.796395 0.463651 0.074 Uiso 0.645(3) 1 calc R U P B 2
H24F H -0.138297 0.778140 0.548720 0.074 Uiso 0.645(3) 1 calc R U P B 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
B1 C25A 1.718(7) . ?
B1 C25B 1.684(5) . ?
B1 C36 1.645(5) . ?
B1 C37 1.654(4) . ?
B1 C43 1.641(4) . ?
C1 C2 1.411(4) . ?
C1 C5 1.430(5) . ?
C1 C6 1.503(4) . ?
C1 Fe1 2.123(3) . ?
C2 C3 1.438(4) . ?
C2 C7 1.500(4) . ?
C2 Fe1 2.141(3) . ?
C3 C4 1.427(4) . ?
C3 C8 1.497(4) . ?
C3 Fe1 2.109(3) . ?
C4 C5 1.418(4) . ?
C4 C9 1.493(4) . ?
C4 Fe1 2.121(3) . ?
C5 C10 1.505(4) . ?
C5 Fe1 2.108(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C31 C36 1.407(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C37 C38 1.396(4) . ?
C37 C42 1.402(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(4) . ?
C43 C48 1.395(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(4) . ?
C48 H48 0.9500 . ?
Fe1 N1 1.836(3) . ?
Fe1 P1 2.2289(9) . ?
Fe1 P2A 2.273(3) . ?
Fe1 P2B 2.2416(17) . ?
N1 N2 1.030(4) . ?
P1 C11A 1.667(8) . ?
P1 C19A 1.909(18) . ?
P1 C22A 2.085(9) . ?
P1 C11B 1.966(5) . ?
P1 C19B 1.781(10) . ?
P1 C22B 1.766(5) . ?
P2A C12A 1.789(9) . ?
P2A C13A 1.910(8) . ?
P2A C16A 1.836(13) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.558(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.311(12) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.354(16) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.552(14) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.511(13) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.576(14) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.519(13) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.479(11) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.508(14) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
P2B C12B 1.806(5) . ?
P2B C13B 1.994(6) . ?
P2B C16B 1.819(8) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.515(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.203(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.445(12) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.528(8) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.508(9) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.542(9) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.507(8) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.507(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.528(8) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 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
C36 B1 C25A 105.6(4) . . ?
C36 B1 C25B 114.8(3) . . ?
C36 B1 C37 109.0(2) . . ?
C37 B1 C25A 114.8(4) . . ?
C37 B1 C25B 106.0(3) . . ?
C43 B1 C25A 108.8(5) . . ?
C43 B1 C25B 108.4(3) . . ?
C43 B1 C36 109.3(2) . . ?
C43 B1 C37 109.3(2) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 C6 126.2(3) . . ?
C2 C1 Fe1 71.36(16) . . ?
C5 C1 C6 125.2(3) . . ?
C5 C1 Fe1 69.66(16) . . ?
C6 C1 Fe1 129.7(2) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 125.1(3) . . ?
C1 C2 Fe1 70.00(16) . . ?
C3 C2 C7 126.0(3) . . ?
C3 C2 Fe1 69.04(15) . . ?
C7 C2 Fe1 134.4(2) . . ?
C2 C3 C8 126.2(3) . . ?
C2 C3 Fe1 71.42(15) . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 C8 125.7(3) . . ?
C4 C3 Fe1 70.72(16) . . ?
C8 C3 Fe1 131.7(2) . . ?
C3 C4 C9 125.4(3) . . ?
C3 C4 Fe1 69.85(16) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 C9 125.3(3) . . ?
C5 C4 Fe1 69.91(17) . . ?
C9 C4 Fe1 133.7(2) . . ?
C1 C5 C10 125.3(3) . . ?
C1 C5 Fe1 70.83(17) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C10 126.9(3) . . ?
C4 C5 Fe1 70.90(17) . . ?
C10 C5 Fe1 127.1(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26A C25A B1 116.5(5) . . ?
C26A C25A C30A 120.0 . . ?
C30A C25A B1 123.3(5) . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C26B C25B B1 121.6(3) . . ?
C26B C25B C30B 120.0 . . ?
C30B C25B B1 118.3(3) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32 C31 H31 118.7 . . ?
C32 C31 C36 122.5(3) . . ?
C36 C31 H31 118.7 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.5(3) . . ?
C36 C35 H35 118.3 . . ?
C31 C36 B1 122.2(3) . . ?
C35 C36 B1 123.3(2) . . ?
C35 C36 C31 114.4(3) . . ?
C38 C37 B1 123.2(3) . . ?
C38 C37 C42 114.6(3) . . ?
C42 C37 B1 122.2(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(3) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 118.5 . . ?
C41 C42 C37 123.1(3) . . ?
C41 C42 H42 118.5 . . ?
C44 C43 B1 121.9(2) . . ?
C48 C43 B1 123.0(2) . . ?
C48 C43 C44 115.1(3) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 C43 123.1(3) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(3) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 118.7 . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
C1 Fe1 C2 38.63(11) . . ?
C1 Fe1 P1 118.94(9) . . ?
C1 Fe1 P2A 166.06(13) . . ?
C1 Fe1 P2B 152.91(11) . . ?
C2 Fe1 P1 96.09(9) . . ?
C2 Fe1 P2A 141.24(11) . . ?
C2 Fe1 P2B 146.41(9) . . ?
C3 Fe1 C1 66.06(11) . . ?
C3 Fe1 C2 39.54(11) . . ?
C3 Fe1 C4 39.43(12) . . ?
C3 Fe1 P1 107.44(9) . . ?
C3 Fe1 P2A 106.69(12) . . ?
C3 Fe1 P2B 107.53(9) . . ?
C4 Fe1 C1 65.61(12) . . ?
C4 Fe1 C2 65.49(12) . . ?
C4 Fe1 P1 144.85(9) . . ?
C4 Fe1 P2A 101.05(12) . . ?
C4 Fe1 P2B 92.42(9) . . ?
C5 Fe1 C1 39.51(12) . . ?
C5 Fe1 C2 65.67(12) . . ?
C5 Fe1 C3 66.43(11) . . ?
C5 Fe1 C4 39.19(11) . . ?
C5 Fe1 P1 158.43(10) . . ?
C5 Fe1 P2A 127.24(13) . . ?
C5 Fe1 P2B 113.40(11) . . ?
N1 Fe1 C1 92.32(11) . . ?
N1 Fe1 C2 126.24(11) . . ?
N1 Fe1 C3 155.90(11) . . ?
N1 Fe1 C4 123.13(12) . . ?
N1 Fe1 C5 90.25(11) . . ?
N1 Fe1 P1 92.00(9) . . ?
N1 Fe1 P2A 92.01(11) . . ?
N1 Fe1 P2B 86.71(9) . . ?
P1 Fe1 P2A 74.13(10) . . ?
P1 Fe1 P2B 88.15(7) . . ?
N2 N1 Fe1 176.5(3) . . ?
C11A P1 Fe1 117.8(3) . . ?
C11A P1 C19A 105.1(7) . . ?
C11A P1 C22A 102.8(4) . . ?
C19A P1 Fe1 121.0(5) . . ?
C19A P1 C22A 89.7(8) . . ?
C22A P1 Fe1 115.8(3) . . ?
C11B P1 Fe1 104.03(16) . . ?
C19B P1 Fe1 123.1(3) . . ?
C19B P1 C11B 100.8(4) . . ?
C22B P1 Fe1 114.15(15) . . ?
C22B P1 C11B 100.9(3) . . ?
C22B P1 C19B 110.1(4) . . ?
C12A P2A Fe1 114.4(4) . . ?
C12A P2A C13A 102.2(4) . . ?
C12A P2A C16A 104.2(9) . . ?
C13A P2A Fe1 110.9(3) . . ?
C16A P2A Fe1 121.6(7) . . ?
C16A P2A C13A 101.0(10) . . ?
P1 C11A H11A 111.8 . . ?
P1 C11A H11B 111.8 . . ?
H11A C11A H11B 109.6 . . ?
C12A C11A P1 99.6(6) . . ?
C12A C11A H11A 111.8 . . ?
C12A C11A H11B 111.8 . . ?
P2A C12A H12A 110.0 . . ?
P2A C12A H12B 110.0 . . ?
C11A C12A P2A 108.3(6) . . ?
C11A C12A H12A 110.0 . . ?
C11A C12A H12B 110.0 . . ?
H12A C12A H12B 108.4 . . ?
P2A C13A H13A 95.8 . . ?
P2A C13A H13B 95.8 . . ?
H13A C13A H13B 103.3 . . ?
C14A C13A P2A 161.3(9) . . ?
C14A C13A H13A 95.8 . . ?
C14A C13A H13B 95.8 . . ?
C13A C14A H14A 97.3 . . ?
C13A C14A H14B 97.3 . . ?
C13A C14A C15A 156(2) . . ?
H14A C14A H14B 103.6 . . ?
C15A C14A H14A 97.3 . . ?
C15A C14A H14B 97.3 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
P2A C16A H16A 110.3 . . ?
P2A C16A H16B 110.3 . . ?
H16A C16A H16B 108.6 . . ?
C17A C16A P2A 106.9(12) . . ?
C17A C16A H16A 110.3 . . ?
C17A C16A H16B 110.3 . . ?
C16A C17A H17A 109.9 . . ?
C16A C17A H17B 109.9 . . ?
H17A C17A H17B 108.3 . . ?
C18A C17A C16A 108.9(13) . . ?
C18A C17A H17A 109.9 . . ?
C18A C17A H17B 109.9 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
P1 C19A H19A 111.2 . . ?
P1 C19A H19B 111.2 . . ?
H19A C19A H19B 109.1 . . ?
C20A C19A P1 103.0(11) . . ?
C20A C19A H19A 111.2 . . ?
C20A C19A H19B 111.2 . . ?
C19A C20A H20A 110.4 . . ?
C19A C20A H20B 110.4 . . ?
H20A C20A H20B 108.6 . . ?
C21A C20A C19A 106.7(12) . . ?
C21A C20A H20A 110.4 . . ?
C21A C20A H20B 110.4 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
P1 C22A H22A 109.2 . . ?
P1 C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
C23A C22A P1 111.9(6) . . ?
C23A C22A H22A 109.2 . . ?
C23A C22A H22B 109.2 . . ?
C22A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
C22A C23A C24A 112.8(11) . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A H23A 109.0 . . ?
C24A C23A H23B 109.0 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C12B P2B Fe1 105.45(17) . . ?
C12B P2B C13B 104.8(2) . . ?
C12B P2B C16B 105.6(5) . . ?
C13B P2B Fe1 116.25(18) . . ?
C16B P2B Fe1 119.5(4) . . ?
C16B P2B C13B 104.0(6) . . ?
P1 C11B H11C 109.3 . . ?
P1 C11B H11D 109.3 . . ?
H11C C11B H11D 108.0 . . ?
C12B C11B P1 111.5(3) . . ?
C12B C11B H11C 109.3 . . ?
C12B C11B H11D 109.3 . . ?
P2B C12B H12C 110.4 . . ?
P2B C12B H12D 110.4 . . ?
C11B C12B P2B 106.4(3) . . ?
C11B C12B H12C 110.4 . . ?
C11B C12B H12D 110.4 . . ?
H12C C12B H12D 108.6 . . ?
P2B C13B H13C 106.1 . . ?
P2B C13B H13D 106.1 . . ?
H13C C13B H13D 106.3 . . ?
C14B C13B P2B 124.9(5) . . ?
C14B C13B H13C 106.1 . . ?
C14B C13B H13D 106.1 . . ?
C13B C14B H14C 107.3 . . ?
C13B C14B H14D 107.3 . . ?
C13B C14B C15B 120.2(11) . . ?
H14C C14B H14D 106.9 . . ?
C15B C14B H14C 107.3 . . ?
C15B C14B H14D 107.3 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
P2B C16B H16C 106.9 . . ?
P2B C16B H16D 106.9 . . ?
H16C C16B H16D 106.7 . . ?
C17B C16B P2B 121.6(7) . . ?
C17B C16B H16C 106.9 . . ?
C17B C16B H16D 106.9 . . ?
C16B C17B H17C 108.8 . . ?
C16B C17B H17D 108.8 . . ?
H17C C17B H17D 107.7 . . ?
C18B C17B C16B 113.6(8) . . ?
C18B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P1 C19B H19C 107.2 . . ?
P1 C19B H19D 107.2 . . ?
H19C C19B H19D 106.8 . . ?
C20B C19B P1 120.6(7) . . ?
C20B C19B H19C 107.2 . . ?
C20B C19B H19D 107.2 . . ?
C19B C20B H20C 108.2 . . ?
C19B C20B H20D 108.2 . . ?
H20C C20B H20D 107.4 . . ?
C21B C20B C19B 116.2(7) . . ?
C21B C20B H20C 108.2 . . ?
C21B C20B H20D 108.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
P1 C22B H22C 108.9 . . ?
P1 C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C23B C22B P1 113.3(3) . . ?
C23B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
C22B C23B H23C 109.0 . . ?
C22B C23B H23D 109.0 . . ?
C22B C23B C24B 113.0(6) . . ?
H23C C23B H23D 107.8 . . ?
C24B C23B H23C 109.0 . . ?
C24B C23B H23D 109.0 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C25A C26A C27A -176.0(9) . . . . ?
B1 C25A C30A C29A 175.7(9) . . . . ?
B1 C25B C26B C27B -176.5(6) . . . . ?
B1 C25B C30B C29B 176.7(6) . . . . ?
B1 C37 C38 C39 179.8(3) . . . . ?
B1 C37 C42 C41 179.7(3) . . . . ?
B1 C43 C44 C45 179.8(3) . . . . ?
B1 C43 C48 C47 179.6(3) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C1 C2 C3 C8 172.2(3) . . . . ?
C1 C2 C3 Fe1 -59.3(2) . . . . ?
C2 C1 C5 C4 -0.5(3) . . . . ?
C2 C1 C5 C10 -176.4(3) . . . . ?
C2 C1 C5 Fe1 61.2(2) . . . . ?
C2 C3 C4 C5 -3.1(3) . . . . ?
C2 C3 C4 C9 167.5(3) . . . . ?
C2 C3 C4 Fe1 -62.54(19) . . . . ?
C3 C4 C5 C1 2.3(3) . . . . ?
C3 C4 C5 C10 178.1(3) . . . . ?
C3 C4 C5 Fe1 -59.4(2) . . . . ?
C5 C1 C2 C3 -1.4(3) . . . . ?
C5 C1 C2 C7 169.0(3) . . . . ?
C5 C1 C2 Fe1 -60.1(2) . . . . ?
C6 C1 C2 C3 -175.3(3) . . . . ?
C6 C1 C2 C7 -4.9(5) . . . . ?
C6 C1 C2 Fe1 126.1(3) . . . . ?
C6 C1 C5 C4 173.4(3) . . . . ?
C6 C1 C5 C10 -2.5(5) . . . . ?
C6 C1 C5 Fe1 -124.9(3) . . . . ?
C7 C2 C3 C4 -167.5(3) . . . . ?
C7 C2 C3 C8 1.9(5) . . . . ?
C7 C2 C3 Fe1 130.4(3) . . . . ?
C8 C3 C4 C5 -172.6(3) . . . . ?
C8 C3 C4 C9 -1.9(5) . . . . ?
C8 C3 C4 Fe1 128.0(3) . . . . ?
C9 C4 C5 C1 -168.4(3) . . . . ?
C9 C4 C5 C10 7.4(5) . . . . ?
C9 C4 C5 Fe1 129.9(3) . . . . ?
C25A B1 C36 C31 42.4(5) . . . . ?
C25A B1 C36 C35 -141.7(5) . . . . ?
C25A B1 C37 C38 -94.8(6) . . . . ?
C25A B1 C37 C42 85.0(6) . . . . ?
C25A B1 C43 C44 -163.4(4) . . . . ?
C25A B1 C43 C48 18.6(5) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C25B B1 C36 C31 37.3(5) . . . . ?
C25B B1 C36 C35 -146.8(4) . . . . ?
C25B B1 C37 C38 -100.7(4) . . . . ?
C25B B1 C37 C42 79.0(4) . . . . ?
C25B B1 C43 C44 -152.4(4) . . . . ?
C25B B1 C43 C48 29.6(4) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C31 C36 B1 176.6(3) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 B1 -175.7(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C36 B1 C25A C26A -151.2(5) . . . . ?
C36 B1 C25A C30A 32.9(7) . . . . ?
C36 B1 C25B C26B -155.7(3) . . . . ?
C36 B1 C25B C30B 27.7(5) . . . . ?
C36 B1 C37 C38 23.3(3) . . . . ?
C36 B1 C37 C42 -156.9(3) . . . . ?
C36 B1 C43 C44 81.8(3) . . . . ?
C36 B1 C43 C48 -96.2(3) . . . . ?
C36 C31 C32 C33 -0.9(5) . . . . ?
C37 B1 C25A C26A -31.2(7) . . . . ?
C37 B1 C25A C30A 153.0(5) . . . . ?
C37 B1 C25B C26B -35.3(5) . . . . ?
C37 B1 C25B C30B 148.1(4) . . . . ?
C37 B1 C36 C31 -81.4(3) . . . . ?
C37 B1 C36 C35 94.6(3) . . . . ?
C37 B1 C43 C44 -37.4(4) . . . . ?
C37 B1 C43 C48 144.7(3) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C40 C41 C42 C37 0.7(5) . . . . ?
C42 C37 C38 C39 0.0(4) . . . . ?
C43 B1 C25A C26A 91.6(6) . . . . ?
C43 B1 C25A C30A -84.3(7) . . . . ?
C43 B1 C25B C26B 81.8(4) . . . . ?
C43 B1 C25B C30B -94.8(4) . . . . ?
C43 B1 C36 C31 159.3(3) . . . . ?
C43 B1 C36 C35 -24.8(4) . . . . ?
C43 B1 C37 C38 142.7(3) . . . . ?
C43 B1 C37 C42 -37.6(3) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C43 C48 C47 1.6(4) . . . . ?
C44 C45 C46 C47 1.6(5) . . . . ?
C45 C46 C47 C48 -2.2(4) . . . . ?
C46 C47 C48 C43 0.5(4) . . . . ?
C48 C43 C44 C45 -2.1(5) . . . . ?
Fe1 C1 C2 C3 58.67(19) . . . . ?
Fe1 C1 C2 C7 -130.9(3) . . . . ?
Fe1 C1 C5 C4 -61.7(2) . . . . ?
Fe1 C1 C5 C10 122.4(3) . . . . ?
Fe1 C2 C3 C4 62.08(19) . . . . ?
Fe1 C2 C3 C8 -128.5(3) . . . . ?
Fe1 C3 C4 C5 59.4(2) . . . . ?
Fe1 C3 C4 C9 -129.9(3) . . . . ?
Fe1 C4 C5 C1 61.6(2) . . . . ?
Fe1 C4 C5 C10 -122.5(3) . . . . ?
Fe1 P1 C11A C12A 56.8(6) . . . . ?
Fe1 P1 C19B C20B -168.9(7) . . . . ?
Fe1 P1 C22B C23B -71.6(4) . . . . ?
Fe1 P2A C12A C11A 23.4(7) . . . . ?
Fe1 P2A C16A C17A -176.8(13) . . . . ?
Fe1 P2B C12B C11B -52.3(4) . . . . ?
Fe1 P2B C16B C17B 157.4(10) . . . . ?
P1 C11A C12A P2A -44.5(7) . . . . ?
P1 C19A C20A C21A 176.8(12) . . . . ?
P1 C22A C23A C24A 169.9(13) . . . . ?
P1 C11B C12B P2B 48.3(5) . . . . ?
P1 C19B C20B C21B 169.4(7) . . . . ?
P1 C22B C23B C24B -169.7(6) . . . . ?
P2A C13A C14A C15A -41(7) . . . . ?
P2A C16A C17A C18A -177.7(19) . . . . ?
C12A P2A C16A C17A 52(2) . . . . ?
C13A P2A C12A C11A -96.6(7) . . . . ?
C13A P2A C16A C17A -53.7(19) . . . . ?
C16A P2A C12A C11A 158.6(10) . . . . ?
C19A P1 C11A C12A -81.4(9) . . . . ?
C22A P1 C11A C12A -174.7(5) . . . . ?
P2B C13B C14B C15B -165.6(11) . . . . ?
P2B C16B C17B C18B 151.5(12) . . . . ?
C11B P1 C19B C20B -54.1(10) . . . . ?
C11B P1 C22B C23B 177.4(3) . . . . ?
C12B P2B C16B C17B 39.0(14) . . . . ?
C13B P2B C12B C11B -175.5(4) . . . . ?
C13B P2B C16B C17B -71.0(13) . . . . ?
C16B P2B C12B C11B 75.0(7) . . . . ?
C19B P1 C22B C23B 71.6(5) . . . . ?
C22B P1 C19B C20B 51.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT910_final11_a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Theta min=2.90 deg. The theta value of the missing 
reflections are less than 2.90 deg. and therefore 
reflections were excluded manually.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2266747'
loop_
_audit_author_name
_audit_author_address
'Joseph Zurakowski'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H46 Fe P2'
_chemical_formula_sum            'C24 H46 Fe P2'
_chemical_formula_weight         452.40
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3558(12)
_cell_length_b                   9.4334(16)
_cell_length_c                   16.5656(18)
_cell_angle_alpha                82.946(9)
_cell_angle_beta                 82.104(9)
_cell_angle_gamma                77.117(8)
_cell_volume                     1255.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5346
_reflns_number_total             6237
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C14(H14A,H14B), C20(H20A,H20B), C13(H13A,H13B), C16(H16A,
 H16B), C12(H12A,H12B), C11(H11A,H11B), C17(H17A,H17B), C22(H22A,H22B),
 C23(H23A,H23B), C1(H1A,H1B)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44912(2) 0.25344(2) 0.24529(2) 0.01869(6) Uani 1 1 d . . . . .
P1 P 0.22991(4) 0.40518(4) 0.21063(2) 0.01915(8) Uani 1 1 d . . . . .
P2 P 0.29110(4) 0.16794(4) 0.34434(2) 0.01891(8) Uani 1 1 d . . . . .
C19 C 0.22693(19) 0.60379(16) 0.19479(10) 0.0256(3) Uani 1 1 d . . . . .
H19A H 0.281874 0.628203 0.238962 0.031 Uiso 1 1 calc R U . . .
H19B H 0.295356 0.622590 0.142500 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2628(2) 0.36234(17) 0.46733(10) 0.0294(3) Uani 1 1 d . . . . .
H14A H 0.329534 0.417639 0.426469 0.035 Uiso 1 1 calc R U . . .
H14B H 0.144922 0.402088 0.460458 0.035 Uiso 1 1 calc R U . . .
C20 C 0.05928(19) 0.70992(16) 0.19258(10) 0.0292(3) Uani 1 1 d . . . . .
H20A H -0.003456 0.680455 0.153242 0.035 Uiso 1 1 calc R U . . .
H20B H -0.004672 0.704210 0.247383 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3066(2) 0.20168(16) 0.45080(9) 0.0249(3) Uani 1 1 d . . . . .
H13A H 0.232383 0.148830 0.488625 0.030 Uiso 1 1 calc R U . . .
H13B H 0.420993 0.160001 0.463520 0.030 Uiso 1 1 calc R U . . .
C16 C 0.29727(19) -0.03074(16) 0.35897(9) 0.0254(3) Uani 1 1 d . . . . .
H16A H 0.284776 -0.061743 0.305618 0.030 Uiso 1 1 calc R U . . .
H16B H 0.408889 -0.080469 0.372853 0.030 Uiso 1 1 calc R U . . .
C3 C 0.67315(17) 0.11604(17) 0.26153(9) 0.0254(3) Uani 1 1 d . . . . .
C21 C 0.0777(2) 0.86683(17) 0.16780(12) 0.0355(4) Uani 1 1 d . . . . .
H21A H 0.139139 0.873331 0.113107 0.053 Uiso 1 1 calc R U . . .
H21B H 0.137902 0.897084 0.207216 0.053 Uiso 1 1 calc R U . . .
H21C H -0.031907 0.931060 0.167119 0.053 Uiso 1 1 calc R U . . .
C12 C 0.05121(18) 0.39823(16) 0.28976(9) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.046349 0.469353 0.329740 0.029 Uiso 1 1 calc R U . . .
H12B H -0.052670 0.424535 0.263808 0.029 Uiso 1 1 calc R U . . .
C5 C 0.59233(18) 0.18642(18) 0.13183(9) 0.0285(3) Uani 1 1 d . . . . .
C11 C 0.06949(18) 0.24372(16) 0.33376(9) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.026853 0.180786 0.301942 0.029 Uiso 1 1 calc R U . . .
H11B H 0.004879 0.246912 0.388519 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1718(2) -0.08816(17) 0.42305(10) 0.0287(3) Uani 1 1 d . . . . .
H17A H 0.195247 -0.074075 0.478153 0.034 Uiso 1 1 calc R U . . .
H17B H 0.059852 -0.030168 0.414945 0.034 Uiso 1 1 calc R U . . .
C4 C 0.61679(18) 0.06796(17) 0.19437(10) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.14842(19) 0.38419(16) 0.11517(9) 0.0249(3) Uani 1 1 d . . . . .
H22A H 0.047721 0.461087 0.108498 0.030 Uiso 1 1 calc R U . . .
H22B H 0.231474 0.400267 0.068184 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1062(2) 0.23581(17) 0.11229(10) 0.0280(3) Uani 1 1 d . . . . .
H23A H 0.200141 0.157701 0.128259 0.034 Uiso 1 1 calc R U . . .
H23B H 0.008882 0.226644 0.152443 0.034 Uiso 1 1 calc R U . . .
C1 C 0.59791(19) 0.36759(18) 0.30166(11) 0.0312(3) Uani 1 1 d . . . . .
H1A H 0.586805 0.473754 0.286025 0.037 Uiso 1 1 calc R U . . .
H1B H 0.616983 0.335907 0.359404 0.037 Uiso 1 1 calc R U . . .
C6 C 0.63162(18) 0.31069(18) 0.15869(10) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.6026(2) -0.08568(19) 0.18552(12) 0.0375(4) Uani 1 1 d . . . . .
H9A H 0.600381 -0.141594 0.239433 0.056 Uiso 1 1 calc R U . . .
H9B H 0.697730 -0.132159 0.149385 0.056 Uiso 1 1 calc R U . . .
H9C H 0.500557 -0.083229 0.161975 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7296(2) 0.0246(2) 0.33698(11) 0.0350(4) Uani 1 1 d . . . . .
H10A H 0.718974 0.087274 0.381254 0.053 Uiso 1 1 calc R U . . .
H10B H 0.845475 -0.024842 0.325534 0.053 Uiso 1 1 calc R U . . .
H10C H 0.661406 -0.048414 0.353499 0.053 Uiso 1 1 calc R U . . .
C2 C 0.67703(18) 0.27075(17) 0.24157(10) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.5537(2) 0.1733(2) 0.04738(10) 0.0415(4) Uani 1 1 d . . . . .
H8A H 0.474060 0.109947 0.051087 0.062 Uiso 1 1 calc R U . . .
H8B H 0.655390 0.131038 0.014023 0.062 Uiso 1 1 calc R U . . .
H8C H 0.506414 0.270301 0.021992 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2934(3) 0.3849(2) 0.55293(12) 0.0464(5) Uani 1 1 d . . . . .
H15A H 0.261348 0.489129 0.560861 0.070 Uiso 1 1 calc R U . . .
H15B H 0.410939 0.349614 0.559316 0.070 Uiso 1 1 calc R U . . .
H15C H 0.227644 0.330473 0.593694 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0691(3) 0.2149(2) 0.02750(11) 0.0394(4) Uani 1 1 d . . . . .
H24A H 0.166046 0.221525 -0.012256 0.059 Uiso 1 1 calc R U . . .
H24B H -0.025056 0.291043 0.011802 0.059 Uiso 1 1 calc R U . . .
H24C H 0.042263 0.118674 0.028453 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1735(3) -0.24794(19) 0.41953(13) 0.0455(5) Uani 1 1 d . . . . .
H18A H 0.146133 -0.262246 0.365844 0.068 Uiso 1 1 calc R U . . .
H18B H 0.091761 -0.278824 0.462424 0.068 Uiso 1 1 calc R U . . .
H18C H 0.283597 -0.306272 0.428050 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6365(2) 0.4555(2) 0.11019(12) 0.0406(4) Uani 1 1 d . . . . .
H7A H 0.552941 0.476685 0.071813 0.061 Uiso 1 1 calc R U . . .
H7B H 0.746211 0.451918 0.079626 0.061 Uiso 1 1 calc R U . . .
H7C H 0.613605 0.532387 0.147517 0.061 Uiso 1 1 calc R U . . .


_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 P1 2.1568(5) . ?
Fe1 P2 2.1542(5) . ?
Fe1 C3 2.0560(14) . ?
Fe1 C5 2.1682(15) . ?
Fe1 C4 2.1635(15) . ?
Fe1 C1 2.1772(16) . ?
Fe1 C6 2.0618(15) . ?
Fe1 C2 1.9393(15) . ?
P1 C19 1.8547(15) . ?
P1 C12 1.8539(15) . ?
P1 C22 1.8537(15) . ?
P2 C13 1.8568(15) . ?
P2 C16 1.8501(15) . ?
P2 C11 1.8544(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.527(2) . ?
C14 C15 1.523(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(2) . ?
C3 C4 1.424(2) . ?
C3 C10 1.498(2) . ?
C3 C2 1.463(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.533(2) . ?
C5 C4 1.427(2) . ?
C5 C6 1.421(2) . ?
C5 C8 1.504(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(2) . ?
C4 C9 1.507(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.427(2) . ?
C6 C2 1.457(2) . ?
C6 C7 1.503(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
P1 Fe1 C5 105.95(4) . . ?
P1 Fe1 C4 135.85(4) . . ?
P1 Fe1 C1 109.40(5) . . ?
P2 Fe1 P1 86.714(19) . . ?
P2 Fe1 C5 138.79(5) . . ?
P2 Fe1 C4 106.96(5) . . ?
P2 Fe1 C1 105.88(5) . . ?
C3 Fe1 P1 171.75(4) . . ?
C3 Fe1 P2 101.12(5) . . ?
C3 Fe1 C5 66.42(6) . . ?
C3 Fe1 C4 39.35(6) . . ?
C3 Fe1 C1 71.15(6) . . ?
C3 Fe1 C6 69.46(6) . . ?
C5 Fe1 C1 106.30(6) . . ?
C4 Fe1 C5 38.46(6) . . ?
C4 Fe1 C1 106.72(6) . . ?
C6 Fe1 P1 102.73(5) . . ?
C6 Fe1 P2 170.55(4) . . ?
C6 Fe1 C5 39.16(7) . . ?
C6 Fe1 C4 66.55(6) . . ?
C6 Fe1 C1 70.80(7) . . ?
C2 Fe1 P1 132.67(5) . . ?
C2 Fe1 P2 129.52(5) . . ?
C2 Fe1 C3 42.83(6) . . ?
C2 Fe1 C5 68.64(7) . . ?
C2 Fe1 C4 68.96(6) . . ?
C2 Fe1 C1 40.04(7) . . ?
C2 Fe1 C6 42.58(6) . . ?
C19 P1 Fe1 119.91(5) . . ?
C12 P1 Fe1 111.44(5) . . ?
C12 P1 C19 101.75(7) . . ?
C22 P1 Fe1 118.75(5) . . ?
C22 P1 C19 99.21(7) . . ?
C22 P1 C12 103.20(7) . . ?
C13 P2 Fe1 119.14(5) . . ?
C16 P2 Fe1 119.29(5) . . ?
C16 P2 C13 99.93(7) . . ?
C16 P2 C11 101.72(7) . . ?
C11 P2 Fe1 111.73(5) . . ?
C11 P2 C13 102.34(7) . . ?
P1 C19 H19A 107.8 . . ?
P1 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 P1 118.13(11) . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C15 C14 C13 112.65(14) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.01(13) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
P2 C13 H13A 108.6 . . ?
P2 C13 H13B 108.6 . . ?
C14 C13 P2 114.84(10) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
P2 C16 H16A 107.6 . . ?
P2 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 P2 118.88(10) . . ?
C17 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C4 C3 Fe1 74.40(8) . . ?
C4 C3 C10 126.98(15) . . ?
C4 C3 C2 107.61(13) . . ?
C10 C3 Fe1 129.34(11) . . ?
C2 C3 Fe1 64.33(8) . . ?
C2 C3 C10 125.30(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C12 H12A 109.8 . . ?
P1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 P1 109.39(10) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C4 C5 Fe1 70.59(9) . . ?
C4 C5 C8 124.37(16) . . ?
C6 C5 Fe1 66.37(8) . . ?
C6 C5 C4 109.08(14) . . ?
C6 C5 C8 126.07(15) . . ?
C8 C5 Fe1 135.47(12) . . ?
P2 C11 H11A 109.9 . . ?
P2 C11 H11B 109.9 . . ?
C12 C11 P2 108.89(10) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.19(13) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C3 C4 Fe1 66.25(8) . . ?
C3 C4 C5 108.62(14) . . ?
C3 C4 C9 126.43(15) . . ?
C5 C4 Fe1 70.95(9) . . ?
C5 C4 C9 124.64(15) . . ?
C9 C4 Fe1 133.76(11) . . ?
P1 C22 H22A 108.6 . . ?
P1 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 P1 114.55(10) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.18(13) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
Fe1 C1 H1A 117.7 . . ?
Fe1 C1 H1B 117.7 . . ?
H1A C1 H1B 114.8 . . ?
C2 C1 Fe1 60.97(8) . . ?
C2 C1 H1A 117.7 . . ?
C2 C1 H1B 117.7 . . ?
C5 C6 Fe1 74.46(9) . . ?
C5 C6 C2 107.64(14) . . ?
C5 C6 C7 127.26(15) . . ?
C2 C6 Fe1 64.22(8) . . ?
C2 C6 C7 125.01(16) . . ?
C7 C6 Fe1 129.03(11) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C2 Fe1 72.84(8) . . ?
C1 C2 Fe1 78.99(9) . . ?
C1 C2 C3 117.07(14) . . ?
C1 C2 C6 116.87(14) . . ?
C6 C2 Fe1 73.20(9) . . ?
C6 C2 C3 106.93(14) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C19 C20 -164.24(10) . . . . ?
Fe1 P1 C12 C11 -30.28(11) . . . . ?
Fe1 P1 C22 C23 57.79(13) . . . . ?
Fe1 P2 C13 C14 62.66(13) . . . . ?
Fe1 P2 C16 C17 -173.24(10) . . . . ?
Fe1 P2 C11 C12 -30.37(11) . . . . ?
Fe1 C3 C4 C5 58.36(11) . . . . ?
Fe1 C3 C4 C9 -127.91(15) . . . . ?
Fe1 C3 C2 C1 67.53(12) . . . . ?
Fe1 C3 C2 C6 -65.79(10) . . . . ?
Fe1 C5 C4 C3 -55.53(10) . . . . ?
Fe1 C5 C4 C9 130.60(15) . . . . ?
Fe1 C5 C6 C2 55.80(10) . . . . ?
Fe1 C5 C6 C7 -127.57(16) . . . . ?
Fe1 C1 C2 C3 -64.09(11) . . . . ?
Fe1 C1 C2 C6 64.62(12) . . . . ?
Fe1 C6 C2 C3 65.55(10) . . . . ?
Fe1 C6 C2 C1 -67.88(12) . . . . ?
P1 C19 C20 C21 -172.27(12) . . . . ?
P1 C12 C11 P2 36.51(12) . . . . ?
P1 C22 C23 C24 -169.94(12) . . . . ?
P2 C16 C17 C18 171.06(13) . . . . ?
C19 P1 C12 C11 -159.24(10) . . . . ?
C19 P1 C22 C23 -170.52(11) . . . . ?
C13 P2 C16 C17 55.07(14) . . . . ?
C13 P2 C11 C12 98.22(11) . . . . ?
C16 P2 C13 C14 -165.55(12) . . . . ?
C16 P2 C11 C12 -158.74(10) . . . . ?
C12 P1 C19 C20 -40.85(14) . . . . ?
C12 P1 C22 C23 -66.06(12) . . . . ?
C5 C6 C2 Fe1 -62.24(11) . . . . ?
C5 C6 C2 C3 3.31(16) . . . . ?
C5 C6 C2 C1 -130.12(15) . . . . ?
C11 P2 C13 C14 -61.11(13) . . . . ?
C11 P2 C16 C17 -49.87(14) . . . . ?
C4 C3 C2 Fe1 62.25(10) . . . . ?
C4 C3 C2 C1 129.78(14) . . . . ?
C4 C3 C2 C6 -3.54(16) . . . . ?
C4 C5 C6 Fe1 -57.64(11) . . . . ?
C4 C5 C6 C2 -1.85(17) . . . . ?
C4 C5 C6 C7 174.78(15) . . . . ?
C22 P1 C19 C20 64.81(13) . . . . ?
C22 P1 C12 C11 98.24(11) . . . . ?
C6 C5 C4 Fe1 55.14(10) . . . . ?
C6 C5 C4 C3 -0.39(17) . . . . ?
C6 C5 C4 C9 -174.25(14) . . . . ?
C10 C3 C4 Fe1 127.85(16) . . . . ?
C10 C3 C4 C5 -173.78(14) . . . . ?
C10 C3 C4 C9 -0.1(3) . . . . ?
C10 C3 C2 Fe1 -121.43(15) . . . . ?
C10 C3 C2 C1 -53.9(2) . . . . ?
C10 C3 C2 C6 172.78(14) . . . . ?
C2 C3 C4 Fe1 -55.90(10) . . . . ?
C2 C3 C4 C5 2.46(16) . . . . ?
C2 C3 C4 C9 176.18(14) . . . . ?
C8 C5 C4 Fe1 -132.44(16) . . . . ?
C8 C5 C4 C3 172.03(14) . . . . ?
C8 C5 C4 C9 -1.8(2) . . . . ?
C8 C5 C6 Fe1 130.10(16) . . . . ?
C8 C5 C6 C2 -174.10(15) . . . . ?
C8 C5 C6 C7 2.5(3) . . . . ?
C15 C14 C13 P2 -174.48(13) . . . . ?
C7 C6 C2 Fe1 121.03(15) . . . . ?
C7 C6 C2 C3 -173.42(14) . . . . ?
C7 C6 C2 C1 53.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2266748'
loop_
_audit_author_name
_audit_author_address
'Joseph Zurakowski'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H46 Fe O2 P2'
_chemical_formula_sum            'C25 H46 Fe O2 P2'
_chemical_formula_weight         496.41
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7645(10)
_cell_length_b                   8.6734(4)
_cell_length_c                   16.7609(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.195(2)
_cell_angle_gamma                90
_cell_volume                     2684.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9119.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6094
_reflns_number_total             6700
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+1.0765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C17(H17A,H17B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,
 H13B), C20(H20A,H20B), C1(H1A,H1B), C24(H24A,H24B), C18(H18A,H18B), C15(H15A,
 H15B), C21(H21A,H21B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74836(2) 0.52635(2) 0.37487(2) 0.01452(5) Uani 1 1 d . . . . .
P2 P 0.64124(2) 0.62332(3) 0.32197(2) 0.01701(7) Uani 1 1 d . . . . .
P1 P 0.79226(2) 0.75917(3) 0.35722(2) 0.01848(7) Uani 1 1 d . . . . .
O1 O 0.72885(5) 0.59776(10) 0.48334(5) 0.02198(18) Uani 1 1 d . . . . .
O2 O 0.74840(7) 0.55377(15) 0.61611(6) 0.0436(3) Uani 1 1 d . . . . .
C4 C 0.73965(6) 0.31791(13) 0.30972(7) 0.0190(2) Uani 1 1 d . . . . .
C23 C 0.86126(7) 0.79212(15) 0.29394(8) 0.0243(3) Uani 1 1 d . . . . .
H23A H 0.905000 0.732570 0.317322 0.029 Uiso 1 1 calc R U . . .
H23B H 0.842975 0.749242 0.239417 0.029 Uiso 1 1 calc R U . . .
C5 C 0.80992(7) 0.38024(14) 0.31308(8) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.72754(7) 0.29506(13) 0.39114(8) 0.0208(2) Uani 1 1 d . . . . .
C6 C 0.84359(7) 0.39403(15) 0.39656(8) 0.0235(2) Uani 1 1 d . . . . .
C17 C 0.59543(7) 0.59645(16) 0.21632(8) 0.0261(3) Uani 1 1 d . . . . .
H17A H 0.584075 0.485591 0.207650 0.031 Uiso 1 1 calc R U . . .
H17B H 0.548883 0.653021 0.208474 0.031 Uiso 1 1 calc R U . . .
C2 C 0.79245(7) 0.34303(14) 0.44396(7) 0.0229(2) Uani 1 1 d . . . . .
C9 C 0.69208(8) 0.26647(15) 0.23302(8) 0.0265(3) Uani 1 1 d . . . . .
H9A H 0.643217 0.246171 0.243559 0.040 Uiso 1 1 calc R U . . .
H9B H 0.711904 0.172082 0.213371 0.040 Uiso 1 1 calc R U . . .
H9C H 0.689996 0.347510 0.191923 0.040 Uiso 1 1 calc R U . . .
C14 C 0.56854(7) 0.57441(16) 0.37809(8) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.554438 0.465911 0.365540 0.030 Uiso 1 1 calc R U . . .
H14B H 0.588971 0.579426 0.436684 0.030 Uiso 1 1 calc R U . . .
C7 C 0.75460(8) 0.51852(16) 0.54686(8) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.71888(7) 0.88809(14) 0.30896(8) 0.0229(2) Uani 1 1 d . . . . .
H12A H 0.729256 0.995231 0.327863 0.027 Uiso 1 1 calc R U . . .
H12B H 0.715625 0.886022 0.249366 0.027 Uiso 1 1 calc R U . . .
C13 C 0.64727(7) 0.83460(14) 0.33104(8) 0.0228(2) Uani 1 1 d . . . . .
H13A H 0.606278 0.882873 0.294199 0.027 Uiso 1 1 calc R U . . .
H13B H 0.644702 0.866008 0.387248 0.027 Uiso 1 1 calc R U . . .
C20 C 0.82521(8) 0.87043(16) 0.45016(8) 0.0266(3) Uani 1 1 d . . . . .
H20A H 0.832246 0.978794 0.434697 0.032 Uiso 1 1 calc R U . . .
H20B H 0.787166 0.869722 0.484235 0.032 Uiso 1 1 calc R U . . .
C1 C 0.79582(9) 0.37017(17) 0.53277(8) 0.0327(3) Uani 1 1 d . . . . .
H1A H 0.847003 0.379418 0.559816 0.039 Uiso 1 1 calc R U . . .
H1B H 0.774200 0.281275 0.556861 0.039 Uiso 1 1 calc R U . . .
C10 C 0.84555(8) 0.40222(17) 0.24049(9) 0.0308(3) Uani 1 1 d . . . . .
H10A H 0.811147 0.449841 0.196603 0.046 Uiso 1 1 calc R U . . .
H10B H 0.860860 0.301939 0.222523 0.046 Uiso 1 1 calc R U . . .
H10C H 0.887916 0.469243 0.254946 0.046 Uiso 1 1 calc R U . . .
C24 C 0.88403(8) 0.95904(16) 0.28367(10) 0.0318(3) Uani 1 1 d . . . . .
H24A H 0.840837 1.021109 0.261275 0.038 Uiso 1 1 calc R U . . .
H24B H 0.905218 1.002209 0.337315 0.038 Uiso 1 1 calc R U . . .
C8 C 0.66351(8) 0.22370(16) 0.41869(9) 0.0316(3) Uani 1 1 d . . . . .
H8A H 0.648074 0.289196 0.460140 0.047 Uiso 1 1 calc R U . . .
H8B H 0.676738 0.121504 0.441556 0.047 Uiso 1 1 calc R U . . .
H8C H 0.623752 0.213619 0.372442 0.047 Uiso 1 1 calc R U . . .
C18 C 0.63787(9) 0.64957(18) 0.15186(8) 0.0342(3) Uani 1 1 d . . . . .
H18A H 0.686786 0.602967 0.162953 0.041 Uiso 1 1 calc R U . . .
H18B H 0.643651 0.762975 0.155137 0.041 Uiso 1 1 calc R U . . .
C15 C 0.49979(8) 0.6718(2) 0.36323(10) 0.0403(4) Uani 1 1 d . . . . .
H15A H 0.512561 0.781044 0.375626 0.048 Uiso 1 1 calc R U . . .
H15B H 0.477256 0.665106 0.305289 0.048 Uiso 1 1 calc R U . . .
C11 C 0.92195(8) 0.43067(19) 0.42680(11) 0.0375(3) Uani 1 1 d . . . . .
H11A H 0.936665 0.517037 0.395682 0.056 Uiso 1 1 calc R U . . .
H11B H 0.951581 0.340106 0.420167 0.056 Uiso 1 1 calc R U . . .
H11C H 0.928731 0.458770 0.484281 0.056 Uiso 1 1 calc R U . . .
C16 C 0.44546(8) 0.6190(2) 0.41512(10) 0.0457(4) Uani 1 1 d . . . . .
H16A H 0.431055 0.512368 0.401285 0.069 Uiso 1 1 calc R U . . .
H16B H 0.402681 0.685783 0.404935 0.069 Uiso 1 1 calc R U . . .
H16C H 0.467693 0.624929 0.472528 0.069 Uiso 1 1 calc R U . . .
C21 C 0.89540(9) 0.8129(2) 0.50103(9) 0.0363(3) Uani 1 1 d . . . . .
H21A H 0.933169 0.806974 0.466706 0.044 Uiso 1 1 calc R U . . .
H21B H 0.887829 0.707678 0.520868 0.044 Uiso 1 1 calc R U . . .
C25 C 0.93919(9) 0.9701(2) 0.22736(11) 0.0412(4) Uani 1 1 d . . . . .
H25A H 0.917643 0.931212 0.173597 0.062 Uiso 1 1 calc R U . . .
H25B H 0.981886 0.908286 0.249294 0.062 Uiso 1 1 calc R U . . .
H25C H 0.953544 1.077980 0.222940 0.062 Uiso 1 1 calc R U . . .
C19 C 0.60091(14) 0.6057(3) 0.06648(10) 0.0600(6) Uani 1 1 d . . . . .
H19A H 0.628331 0.648481 0.027011 0.090 Uiso 1 1 calc R U . . .
H19B H 0.551573 0.647334 0.056104 0.090 Uiso 1 1 calc R U . . .
H19C H 0.599042 0.493175 0.061406 0.090 Uiso 1 1 calc R U . . .
C22 C 0.92149(12) 0.9177(3) 0.57310(13) 0.0647(6) Uani 1 1 d . . . . .
H22A H 0.930376 1.021313 0.553633 0.097 Uiso 1 1 calc R U . . .
H22B H 0.966449 0.876404 0.604525 0.097 Uiso 1 1 calc R U . . .
H22C H 0.884450 0.923030 0.607532 0.097 Uiso 1 1 calc R U . . .


_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 P2 2.2143(3) . ?
Fe1 P1 2.2204(4) . ?
Fe1 O1 2.0147(9) . ?
Fe1 C4 2.1034(12) . ?
Fe1 C5 2.1062(12) . ?
Fe1 C3 2.0709(12) . ?
Fe1 C6 2.1005(12) . ?
Fe1 C2 2.0528(12) . ?
P2 C17 1.8413(13) . ?
P2 C14 1.8384(13) . ?
P2 C13 1.8406(13) . ?
P1 C23 1.8355(13) . ?
P1 C12 1.8456(13) . ?
P1 C20 1.8438(13) . ?
O1 C7 1.2872(16) . ?
O2 C7 1.2256(16) . ?
C4 C5 1.4168(17) . ?
C4 C3 1.4364(17) . ?
C4 C9 1.4974(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5278(18) . ?
C5 C6 1.4347(18) . ?
C5 C10 1.5006(18) . ?
C3 C2 1.4348(18) . ?
C3 C8 1.4955(18) . ?
C6 C2 1.4203(19) . ?
C6 C11 1.5020(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(2) . ?
C2 C1 1.4974(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5253(19) . ?
C7 C1 1.5409(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5277(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
P2 Fe1 P1 86.162(13) . . ?
O1 Fe1 P2 86.99(3) . . ?
O1 Fe1 P1 88.37(3) . . ?
O1 Fe1 C4 136.30(4) . . ?
O1 Fe1 C5 146.29(4) . . ?
O1 Fe1 C3 96.33(4) . . ?
O1 Fe1 C6 107.26(4) . . ?
O1 Fe1 C2 81.29(4) . . ?
C4 Fe1 P2 97.87(3) . . ?
C4 Fe1 P1 135.16(3) . . ?
C4 Fe1 C5 39.34(5) . . ?
C5 Fe1 P2 124.72(4) . . ?
C5 Fe1 P1 103.48(4) . . ?
C3 Fe1 P2 103.98(4) . . ?
C3 Fe1 P1 168.99(4) . . ?
C3 Fe1 C4 40.24(5) . . ?
C3 Fe1 C5 67.33(5) . . ?
C3 Fe1 C6 67.82(5) . . ?
C6 Fe1 P2 163.94(4) . . ?
C6 Fe1 P1 101.28(4) . . ?
C6 Fe1 C4 66.79(5) . . ?
C6 Fe1 C5 39.88(5) . . ?
C2 Fe1 P2 140.06(4) . . ?
C2 Fe1 P1 131.12(4) . . ?
C2 Fe1 C4 67.27(5) . . ?
C2 Fe1 C5 67.05(5) . . ?
C2 Fe1 C3 40.72(5) . . ?
C2 Fe1 C6 39.97(5) . . ?
C17 P2 Fe1 124.98(5) . . ?
C14 P2 Fe1 114.25(4) . . ?
C14 P2 C17 101.56(6) . . ?
C14 P2 C13 103.17(6) . . ?
C13 P2 Fe1 107.87(4) . . ?
C13 P2 C17 102.52(6) . . ?
C23 P1 Fe1 122.33(4) . . ?
C23 P1 C12 101.56(6) . . ?
C23 P1 C20 103.97(6) . . ?
C12 P1 Fe1 110.11(4) . . ?
C20 P1 Fe1 116.12(5) . . ?
C20 P1 C12 99.54(6) . . ?
C7 O1 Fe1 118.72(8) . . ?
C5 C4 Fe1 70.44(7) . . ?
C5 C4 C3 108.51(11) . . ?
C5 C4 C9 123.85(11) . . ?
C3 C4 Fe1 68.66(7) . . ?
C3 C4 C9 127.16(11) . . ?
C9 C4 Fe1 132.96(9) . . ?
P1 C23 H23A 108.1 . . ?
P1 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 P1 116.91(10) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C4 C5 Fe1 70.23(7) . . ?
C4 C5 C6 108.47(11) . . ?
C4 C5 C10 124.14(12) . . ?
C6 C5 Fe1 69.85(7) . . ?
C6 C5 C10 126.70(12) . . ?
C10 C5 Fe1 133.16(9) . . ?
C4 C3 Fe1 71.09(7) . . ?
C4 C3 C8 128.42(12) . . ?
C2 C3 Fe1 68.96(7) . . ?
C2 C3 C4 106.64(11) . . ?
C2 C3 C8 124.76(12) . . ?
C8 C3 Fe1 128.48(9) . . ?
C5 C6 Fe1 70.27(7) . . ?
C5 C6 C11 125.63(13) . . ?
C2 C6 Fe1 68.21(7) . . ?
C2 C6 C5 107.15(11) . . ?
C2 C6 C11 126.52(13) . . ?
C11 C6 Fe1 134.01(10) . . ?
P2 C17 H17A 108.4 . . ?
P2 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 P2 115.49(10) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C3 C2 Fe1 70.32(7) . . ?
C3 C2 C1 122.74(12) . . ?
C6 C2 Fe1 71.82(7) . . ?
C6 C2 C3 109.21(11) . . ?
C6 C2 C1 126.39(13) . . ?
C1 C2 Fe1 112.39(9) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C14 H14A 107.8 . . ?
P2 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 P2 118.12(9) . . ?
C15 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
O1 C7 C1 116.38(11) . . ?
O2 C7 O1 124.42(13) . . ?
O2 C7 C1 119.19(12) . . ?
P1 C12 H12A 109.8 . . ?
P1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 P1 109.26(8) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
P2 C13 H13A 109.9 . . ?
P2 C13 H13B 109.9 . . ?
C12 C13 P2 109.04(8) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
P1 C20 H20A 108.4 . . ?
P1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 P1 115.43(10) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C2 C1 C7 110.46(11) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C7 C1 H1A 109.6 . . ?
C7 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.35(13) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.49(15) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.87(13) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 111.95(14) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C17 C18 -57.32(12) . . . . ?
Fe1 P2 C14 C15 161.78(11) . . . . ?
Fe1 P2 C13 C12 42.55(9) . . . . ?
Fe1 P1 C23 C24 177.11(9) . . . . ?
Fe1 P1 C12 C13 27.71(10) . . . . ?
Fe1 P1 C20 C21 71.50(12) . . . . ?
Fe1 O1 C7 O2 177.30(12) . . . . ?
Fe1 O1 C7 C1 -2.60(16) . . . . ?
Fe1 C4 C5 C6 59.60(8) . . . . ?
Fe1 C4 C5 C10 -129.38(12) . . . . ?
Fe1 C4 C3 C2 -60.11(8) . . . . ?
Fe1 C4 C3 C8 124.60(13) . . . . ?
Fe1 C5 C6 C2 58.43(8) . . . . ?
Fe1 C5 C6 C11 -130.63(14) . . . . ?
Fe1 C3 C2 C6 -61.61(9) . . . . ?
Fe1 C3 C2 C1 104.53(12) . . . . ?
Fe1 C6 C2 C3 60.67(8) . . . . ?
Fe1 C6 C2 C1 -104.84(13) . . . . ?
Fe1 C2 C1 C7 8.57(16) . . . . ?
P2 C17 C18 C19 172.86(13) . . . . ?
P2 C14 C15 C16 -178.96(13) . . . . ?
P1 C23 C24 C25 -177.81(11) . . . . ?
P1 C12 C13 P2 -43.78(11) . . . . ?
P1 C20 C21 C22 175.86(14) . . . . ?
O1 C7 C1 C2 -4.15(19) . . . . ?
O2 C7 C1 C2 175.95(14) . . . . ?
C4 C5 C6 Fe1 -59.84(8) . . . . ?
C4 C5 C6 C2 -1.40(14) . . . . ?
C4 C5 C6 C11 169.54(12) . . . . ?
C4 C3 C2 Fe1 61.49(8) . . . . ?
C4 C3 C2 C6 -0.11(14) . . . . ?
C4 C3 C2 C1 166.03(11) . . . . ?
C23 P1 C12 C13 158.72(9) . . . . ?
C23 P1 C20 C21 -65.88(12) . . . . ?
C5 C4 C3 Fe1 59.34(8) . . . . ?
C5 C4 C3 C2 -0.76(13) . . . . ?
C5 C4 C3 C8 -176.06(12) . . . . ?
C5 C6 C2 Fe1 -59.74(8) . . . . ?
C5 C6 C2 C3 0.93(14) . . . . ?
C5 C6 C2 C1 -164.58(12) . . . . ?
C3 C4 C5 Fe1 -58.25(8) . . . . ?
C3 C4 C5 C6 1.35(13) . . . . ?
C3 C4 C5 C10 172.36(11) . . . . ?
C3 C2 C1 C7 -71.75(17) . . . . ?
C6 C2 C1 C7 91.93(16) . . . . ?
C17 P2 C14 C15 -61.01(14) . . . . ?
C17 P2 C13 C12 -90.97(10) . . . . ?
C9 C4 C5 Fe1 129.24(12) . . . . ?
C9 C4 C5 C6 -171.16(11) . . . . ?
C9 C4 C5 C10 -0.15(19) . . . . ?
C9 C4 C3 Fe1 -128.46(12) . . . . ?
C9 C4 C3 C2 171.43(11) . . . . ?
C9 C4 C3 C8 -3.9(2) . . . . ?
C14 P2 C17 C18 171.78(11) . . . . ?
C14 P2 C13 C12 163.79(9) . . . . ?
C12 P1 C23 C24 54.10(12) . . . . ?
C12 P1 C20 C21 -170.43(11) . . . . ?
C13 P2 C17 C18 65.31(11) . . . . ?
C13 P2 C14 C15 44.96(14) . . . . ?
C20 P1 C23 C24 -48.92(12) . . . . ?
C20 P1 C12 C13 -94.76(10) . . . . ?
C10 C5 C6 Fe1 129.44(13) . . . . ?
C10 C5 C6 C2 -172.13(12) . . . . ?
C10 C5 C6 C11 -1.2(2) . . . . ?
C8 C3 C2 Fe1 -122.99(12) . . . . ?
C8 C3 C2 C6 175.40(12) . . . . ?
C8 C3 C2 C1 -18.46(19) . . . . ?
C11 C6 C2 Fe1 129.42(14) . . . . ?
C11 C6 C2 C3 -169.91(12) . . . . ?
C11 C6 C2 C1 24.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2266749'
loop_
_audit_author_name
_audit_author_address
'Joseph Zurakowski'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 B F15 Fe N2 P2'
_chemical_formula_sum            'C42 H46 B F15 Fe N2 P2'
_chemical_formula_weight         992.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.1488(9)
_cell_length_b                   9.1691(4)
_cell_length_c                   20.0496(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4439.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.9502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            305729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9770
_reflns_number_total             11077
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 4320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11077
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+1.8806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C13 \\sim P1-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 P1-C14 \\sim P1-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C13A) = Uanis(C14A) = Uanis(C14) = Uanis(C15A) = Uanis(C15)
4. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C20(H20A,H20B), C19(H19A,H19B), C22(H22A,H22B), C16(H16A,H16B),
 C11(H11A,H11B), C23(H23A,H23B), C12(H12A,H12B), C17(H17A,H17B), C13(H13A,H13B),
  C14(H14A,H14B), C13A(H13C,H13D), C14A(H14C,H14D)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C),
 C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C),
  C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63952(2) 0.76109(4) 0.56536(2) 0.02820(9) Uani 1 1 d . . . . .
P2 P 0.55491(3) 0.70270(10) 0.60283(4) 0.03321(17) Uani 1 1 d . . . . .
P1 P 0.60497(3) 0.69370(11) 0.46685(4) 0.03719(19) Uani 1 1 d D . . . .
F11 F 0.78913(8) 0.7568(2) 0.37025(9) 0.0340(4) Uani 1 1 d . . . . .
F1 F 0.82105(8) 0.6814(2) 0.61162(10) 0.0379(4) Uani 1 1 d . . . . .
F10 F 0.73055(8) 0.4177(3) 0.36744(11) 0.0479(5) Uani 1 1 d . . . . .
F8 F 0.87398(9) 0.2304(2) 0.23746(10) 0.0426(5) Uani 1 1 d . . . . .
F7 F 0.94974(8) 0.3274(3) 0.32782(10) 0.0438(5) Uani 1 1 d . . . . .
F6 F 0.91742(8) 0.4600(2) 0.43854(10) 0.0393(4) Uani 1 1 d . . . . .
F9 F 0.76428(9) 0.2784(3) 0.26056(11) 0.0506(6) Uani 1 1 d . . . . .
F5 F 0.83266(10) 0.2274(2) 0.49828(11) 0.0446(5) Uani 1 1 d . . . . .
F12 F 0.84313(10) 0.9984(2) 0.34195(11) 0.0493(5) Uani 1 1 d . . . . .
F15 F 0.91602(8) 0.6641(2) 0.54609(9) 0.0389(4) Uani 1 1 d . . . . .
F14 F 0.96605(9) 0.9129(3) 0.51951(12) 0.0536(6) Uani 1 1 d . . . . .
F2 F 0.83824(11) 0.5456(3) 0.72600(10) 0.0564(6) Uani 1 1 d . . . . .
F13 F 0.93081(10) 1.0861(2) 0.41790(13) 0.0551(6) Uani 1 1 d . . . . .
F3 F 0.85911(11) 0.2545(3) 0.72855(13) 0.0646(8) Uani 1 1 d . . . . .
F4 F 0.85611(11) 0.0987(2) 0.61228(14) 0.0599(6) Uani 1 1 d . . . . .
N1 N 0.61643(12) 0.9554(5) 0.55336(16) 0.0441(7) Uani 1 1 d . . . . .
C33 C 0.85741(14) 0.3012(3) 0.29261(15) 0.0315(6) Uani 1 1 d . . . . .
C34 C 0.89536(13) 0.3504(4) 0.33807(15) 0.0309(6) Uani 1 1 d . . . . .
C37 C 0.83246(13) 0.7907(3) 0.41055(15) 0.0284(6) Uani 1 1 d . . . . .
C32 C 0.80206(14) 0.3249(4) 0.30483(16) 0.0332(7) Uani 1 1 d . . . . .
C28 C 0.84722(15) 0.3198(5) 0.67050(18) 0.0438(9) Uani 1 1 d . . . . .
C1 C 0.74088(12) 0.5882(3) 0.48172(15) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.731192 0.648329 0.442386 0.033 Uiso 1 1 calc R U . . .
H1B H 0.720610 0.494881 0.477381 0.033 Uiso 1 1 calc R U . . .
C25 C 0.82578(12) 0.4647(3) 0.54713(15) 0.0292(6) Uani 1 1 d . . . . .
C31 C 0.78611(12) 0.3987(3) 0.36187(16) 0.0313(6) Uani 1 1 d . . . . .
C35 C 0.87729(12) 0.4213(3) 0.39478(15) 0.0292(6) Uani 1 1 d . . . . .
C36 C 0.84602(12) 0.7003(3) 0.46392(15) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.71018(17) 0.9748(4) 0.66486(19) 0.0442(8) Uani 1 1 d . . . . .
H8A H 0.698775 1.056739 0.636652 0.066 Uiso 1 1 calc R U . . .
H8B H 0.748575 0.989077 0.679262 0.066 Uiso 1 1 calc R U . . .
H8C H 0.686025 0.969537 0.704067 0.066 Uiso 1 1 calc R U . . .
C38 C 0.85993(14) 0.9171(4) 0.39389(16) 0.0342(7) Uani 1 1 d . . . . .
C4 C 0.70583(13) 0.8357(3) 0.62605(16) 0.0316(6) Uani 1 1 d . . . . .
C27 C 0.83717(14) 0.4680(4) 0.66902(16) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.72362(12) 0.8170(3) 0.55816(16) 0.0287(6) Uani 1 1 d . . . . .
C20 C 0.54379(17) 0.8684(5) 0.7223(2) 0.0470(9) Uani 1 1 d . . . . .
H20A H 0.546138 0.775346 0.747203 0.056 Uiso 1 1 calc R U . . .
H20B H 0.581823 0.907185 0.717279 0.056 Uiso 1 1 calc R U . . .
C29 C 0.84609(16) 0.2433(4) 0.6123(2) 0.0406(8) Uani 1 1 d . . . . .
C19 C 0.51931(15) 0.8397(4) 0.65357(19) 0.0421(8) Uani 1 1 d . . . . .
H19A H 0.518976 0.932804 0.628531 0.050 Uiso 1 1 calc R U . . .
H19B H 0.480339 0.808705 0.659306 0.050 Uiso 1 1 calc R U . . .
C26 C 0.82787(12) 0.5352(4) 0.60846(16) 0.0315(6) Uani 1 1 d . . . . .
C22 C 0.54204(14) 0.5315(4) 0.64667(18) 0.0393(7) Uani 1 1 d . . . . .
H22A H 0.554510 0.450297 0.617775 0.047 Uiso 1 1 calc R U . . .
H22B H 0.565263 0.529851 0.687350 0.047 Uiso 1 1 calc R U . . .
C30 C 0.83454(13) 0.3148(3) 0.55287(16) 0.0330(6) Uani 1 1 d . . . . .
C7 C 0.74821(14) 0.9362(3) 0.51693(17) 0.0357(7) Uani 1 1 d . . . . .
H7A H 0.787662 0.945851 0.527472 0.054 Uiso 1 1 calc R U . . .
H7B H 0.729238 1.028216 0.526720 0.054 Uiso 1 1 calc R U . . .
H7C H 0.743852 0.912697 0.469533 0.054 Uiso 1 1 calc R U . . .
C2 C 0.71940(11) 0.6647(3) 0.54241(15) 0.0256(5) Uani 1 1 d . . . . .
C42 C 0.82221(12) 0.4507(3) 0.41015(15) 0.0267(6) Uani 1 1 d . . . . .
C10 C 0.68524(13) 0.4330(3) 0.60580(17) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.654124 0.415065 0.636092 0.051 Uiso 1 1 calc R U . . .
H10B H 0.718905 0.388953 0.624249 0.051 Uiso 1 1 calc R U . . .
H10C H 0.677225 0.389553 0.562195 0.051 Uiso 1 1 calc R U . . .
C5 C 0.68689(13) 0.6995(4) 0.65038(15) 0.0301(6) Uani 1 1 d . . . . .
C21 C 0.5091(2) 0.9763(5) 0.7618(2) 0.0657(13) Uani 1 1 d . . . . .
H21A H 0.506892 1.068721 0.737404 0.098 Uiso 1 1 calc R U . . .
H21B H 0.526379 0.993091 0.805403 0.098 Uiso 1 1 calc R U . . .
H21C H 0.471809 0.936789 0.768146 0.098 Uiso 1 1 calc R U . . .
C40 C 0.92127(13) 0.8740(4) 0.48368(18) 0.0368(7) Uani 1 1 d . . . . .
C6 C 0.69361(12) 0.5939(3) 0.59798(15) 0.0283(6) Uani 1 1 d . . . . .
C16 C 0.60114(16) 0.4974(5) 0.4501(2) 0.0515(10) Uani 1 1 d . . . . .
H16A H 0.638906 0.463139 0.438965 0.062 Uiso 1 1 calc R U . . .
H16B H 0.590067 0.448116 0.491955 0.062 Uiso 1 1 calc R U . . .
C9 C 0.67400(15) 0.6658(4) 0.72169(17) 0.0401(7) Uani 1 1 d . . . . .
H9A H 0.656998 0.751253 0.742727 0.060 Uiso 1 1 calc R U . . .
H9B H 0.708266 0.640798 0.745247 0.060 Uiso 1 1 calc R U . . .
H9C H 0.648284 0.583241 0.723828 0.060 Uiso 1 1 calc R U . . .
C39 C 0.90405(15) 0.9608(4) 0.43201(19) 0.0388(7) Uani 1 1 d . . . . .
C41 C 0.89341(13) 0.7464(3) 0.49745(16) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.50628(14) 0.6875(5) 0.53098(18) 0.0428(8) Uani 1 1 d . . . . .
H11A H 0.497118 0.583638 0.523090 0.051 Uiso 1 1 calc R U . . .
H11B H 0.471508 0.740003 0.541296 0.051 Uiso 1 1 calc R U . . .
C24 C 0.47327(18) 0.3442(5) 0.6878(2) 0.0551(11) Uani 1 1 d . . . . .
H24A H 0.485248 0.279533 0.651644 0.083 Uiso 1 1 calc R U . . .
H24B H 0.433924 0.327715 0.697076 0.083 Uiso 1 1 calc R U . . .
H24C H 0.495002 0.323533 0.727985 0.083 Uiso 1 1 calc R U . . .
C23 C 0.48204(15) 0.5021(4) 0.6671(2) 0.0458(9) Uani 1 1 d . . . . .
H23A H 0.472062 0.566905 0.704766 0.055 Uiso 1 1 calc R U . . .
H23B H 0.457239 0.525392 0.629282 0.055 Uiso 1 1 calc R U . . .
C12 C 0.53267(14) 0.7522(4) 0.46849(19) 0.0429(8) Uani 1 1 d . . . . .
H12A H 0.530443 0.860005 0.469702 0.052 Uiso 1 1 calc R U . . .
H12B H 0.513130 0.717251 0.428144 0.052 Uiso 1 1 calc R U . . .
B1 B 0.80877(13) 0.5514(4) 0.47767(16) 0.0263(6) Uani 1 1 d . . . . .
C17 C 0.5621(2) 0.4459(6) 0.3949(3) 0.0714(14) Uani 1 1 d . . . . .
H17A H 0.523987 0.478821 0.404991 0.086 Uiso 1 1 calc R U . . .
H17B H 0.573416 0.490614 0.352025 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6302(4) 0.7491(10) 0.3845(4) 0.0626(12) Uani 0.642(6) 1 d D . P A 1
H13A H 0.666677 0.703314 0.376268 0.075 Uiso 0.642(6) 1 calc R U P A 1
H13B H 0.604213 0.713457 0.349947 0.075 Uiso 0.642(6) 1 calc R U P A 1
C18 C 0.5626(3) 0.2829(7) 0.3879(4) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.537307 0.253872 0.352107 0.149 Uiso 1 1 calc R U . . .
H18B H 0.550652 0.238362 0.429968 0.149 Uiso 1 1 calc R U . . .
H18C H 0.600193 0.250112 0.377227 0.149 Uiso 1 1 calc R U . . .
C15 C 0.6646(3) 0.9551(10) 0.3140(4) 0.0626(12) Uani 0.642(6) 1 d D . P A 1
H15A H 0.640010 0.935023 0.276241 0.094 Uiso 0.642(6) 1 calc R U P A 1
H15B H 0.698673 0.897973 0.309279 0.094 Uiso 0.642(6) 1 calc R U P A 1
H15C H 0.673748 1.059227 0.314886 0.094 Uiso 0.642(6) 1 calc R U P A 1
C14 C 0.6358(3) 0.9135(9) 0.3785(3) 0.0626(12) Uani 0.642(6) 1 d D . P A 1
H14A H 0.598544 0.958647 0.379802 0.075 Uiso 0.642(6) 1 calc R U P A 1
H14B H 0.657255 0.951252 0.416876 0.075 Uiso 0.642(6) 1 calc R U P A 1
N2 N 0.60747(16) 1.0563(5) 0.5495(2) 0.0606(9) Uani 1 1 d . . . . .
C13A C 0.6373(6) 0.8094(19) 0.3976(6) 0.0626(12) Uani 0.358(6) 1 d D . P A 2
H13C H 0.637855 0.911822 0.413189 0.075 Uiso 0.358(6) 1 calc R U P A 2
H13D H 0.676385 0.778298 0.392667 0.075 Uiso 0.358(6) 1 calc R U P A 2
C14A C 0.6123(6) 0.8079(17) 0.3314(6) 0.0626(12) Uani 0.358(6) 1 d D . P A 2
H14C H 0.574142 0.847036 0.334290 0.075 Uiso 0.358(6) 1 calc R U P A 2
H14D H 0.609866 0.705940 0.315345 0.075 Uiso 0.358(6) 1 calc R U P A 2
C15A C 0.6450(6) 0.8974(17) 0.2816(7) 0.0626(12) Uani 0.358(6) 1 d D . P A 2
H15D H 0.629969 0.882276 0.236792 0.094 Uiso 0.358(6) 1 calc R U P A 2
H15E H 0.683930 0.866831 0.282584 0.094 Uiso 0.358(6) 1 calc R U P A 2
H15F H 0.642454 1.000893 0.293380 0.094 Uiso 0.358(6) 1 calc R U P A 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 P2 2.2418(9) . ?
Fe1 P1 2.2314(10) . ?
Fe1 N1 1.883(4) . ?
Fe1 C4 2.124(3) . ?
Fe1 C3 2.099(3) . ?
Fe1 C2 2.171(3) . ?
Fe1 C5 2.129(3) . ?
Fe1 C6 2.117(3) . ?
P2 C19 1.831(4) . ?
P2 C22 1.826(4) . ?
P2 C11 1.864(3) . ?
P1 C16 1.833(5) . ?
P1 C12 1.827(3) . ?
P1 C13 1.832(7) . ?
P1 C13A 1.914(13) . ?
F11 C37 1.358(3) . ?
F1 C26 1.352(4) . ?
F10 C31 1.357(4) . ?
F8 C33 1.343(4) . ?
F7 C34 1.346(4) . ?
F6 C35 1.355(3) . ?
F9 C32 1.342(4) . ?
F5 C30 1.357(4) . ?
F12 C38 1.343(4) . ?
F15 C41 1.348(3) . ?
F14 C40 1.346(4) . ?
F2 C27 1.346(4) . ?
F13 C39 1.348(4) . ?
F3 C28 1.340(4) . ?
F4 C29 1.347(4) . ?
N1 N2 0.953(5) . ?
C33 C34 1.369(5) . ?
C33 C32 1.376(5) . ?
C34 C35 1.380(4) . ?
C37 C36 1.393(4) . ?
C37 C38 1.377(4) . ?
C32 C31 1.383(4) . ?
C28 C27 1.381(6) . ?
C28 C29 1.362(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(4) . ?
C1 B1 1.676(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.395(4) . ?
C25 B1 1.655(4) . ?
C31 C42 1.387(4) . ?
C35 C42 1.392(4) . ?
C36 C41 1.393(4) . ?
C36 B1 1.658(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C4 1.497(5) . ?
C38 C39 1.371(5) . ?
C4 C3 1.438(4) . ?
C4 C5 1.417(5) . ?
C27 C26 1.380(5) . ?
C3 C7 1.493(4) . ?
C3 C2 1.435(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.522(5) . ?
C20 C21 1.519(6) . ?
C29 C30 1.389(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 C6 1.432(4) . ?
C42 B1 1.670(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C6 1.498(4) . ?
C5 C6 1.438(4) . ?
C5 C9 1.495(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 C39 1.371(5) . ?
C40 C41 1.378(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.521(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.518(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.459(16) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.515(15) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 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
P1 Fe1 P2 83.67(3) . . ?
N1 Fe1 P2 89.94(9) . . ?
N1 Fe1 P1 92.19(10) . . ?
N1 Fe1 C4 89.51(13) . . ?
N1 Fe1 C3 92.67(12) . . ?
N1 Fe1 C2 128.42(12) . . ?
N1 Fe1 C5 120.83(13) . . ?
N1 Fe1 C6 155.15(13) . . ?
C4 Fe1 P2 124.89(9) . . ?
C4 Fe1 P1 151.41(9) . . ?
C4 Fe1 C2 65.35(12) . . ?
C4 Fe1 C5 38.91(13) . . ?
C3 Fe1 P2 164.35(9) . . ?
C3 Fe1 P1 111.62(9) . . ?
C3 Fe1 C4 39.79(12) . . ?
C3 Fe1 C2 39.24(11) . . ?
C3 Fe1 C5 66.43(12) . . ?
C3 Fe1 C6 66.51(11) . . ?
C2 Fe1 P2 141.59(8) . . ?
C2 Fe1 P1 91.83(8) . . ?
C5 Fe1 P2 99.09(9) . . ?
C5 Fe1 P1 146.74(9) . . ?
C5 Fe1 C2 65.45(11) . . ?
C6 Fe1 P2 106.61(9) . . ?
C6 Fe1 P1 107.67(9) . . ?
C6 Fe1 C4 65.88(12) . . ?
C6 Fe1 C2 38.99(11) . . ?
C6 Fe1 C5 39.59(12) . . ?
C19 P2 Fe1 116.76(13) . . ?
C19 P2 C11 100.66(17) . . ?
C22 P2 Fe1 121.45(11) . . ?
C22 P2 C19 104.05(18) . . ?
C22 P2 C11 101.55(18) . . ?
C11 P2 Fe1 109.46(12) . . ?
C16 P1 Fe1 116.93(13) . . ?
C16 P1 C13A 115.6(6) . . ?
C12 P1 Fe1 105.07(13) . . ?
C12 P1 C16 104.10(19) . . ?
C12 P1 C13 104.6(3) . . ?
C12 P1 C13A 103.9(5) . . ?
C13 P1 Fe1 126.6(3) . . ?
C13 P1 C16 97.1(3) . . ?
C13A P1 Fe1 109.6(5) . . ?
N2 N1 Fe1 175.1(4) . . ?
F8 C33 C34 120.5(3) . . ?
F8 C33 C32 120.8(3) . . ?
C34 C33 C32 118.7(3) . . ?
F7 C34 C33 120.0(3) . . ?
F7 C34 C35 120.5(3) . . ?
C33 C34 C35 119.5(3) . . ?
F11 C37 C36 120.1(3) . . ?
F11 C37 C38 114.8(3) . . ?
C38 C37 C36 125.0(3) . . ?
F9 C32 C33 119.5(3) . . ?
F9 C32 C31 120.8(3) . . ?
C33 C32 C31 119.7(3) . . ?
F3 C28 C27 119.7(4) . . ?
F3 C28 C29 121.2(4) . . ?
C29 C28 C27 119.0(3) . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C2 C1 B1 118.2(2) . . ?
B1 C1 H1A 107.8 . . ?
B1 C1 H1B 107.8 . . ?
C26 C25 C30 112.3(3) . . ?
C26 C25 B1 122.0(3) . . ?
C30 C25 B1 125.4(3) . . ?
F10 C31 C32 113.9(3) . . ?
F10 C31 C42 121.3(3) . . ?
C32 C31 C42 124.7(3) . . ?
F6 C35 C34 115.5(3) . . ?
F6 C35 C42 119.3(3) . . ?
C34 C35 C42 125.2(3) . . ?
C37 C36 C41 112.5(3) . . ?
C37 C36 B1 119.4(3) . . ?
C41 C36 B1 128.0(3) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
F12 C38 C37 120.6(3) . . ?
F12 C38 C39 120.3(3) . . ?
C39 C38 C37 119.0(3) . . ?
C8 C4 Fe1 128.7(2) . . ?
C3 C4 Fe1 69.17(17) . . ?
C3 C4 C8 124.9(3) . . ?
C5 C4 Fe1 70.72(17) . . ?
C5 C4 C8 126.5(3) . . ?
C5 C4 C3 108.5(3) . . ?
F2 C27 C28 119.9(3) . . ?
F2 C27 C26 120.9(3) . . ?
C26 C27 C28 119.2(3) . . ?
C4 C3 Fe1 71.04(17) . . ?
C4 C3 C7 123.8(3) . . ?
C7 C3 Fe1 127.0(2) . . ?
C2 C3 Fe1 73.07(16) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C7 128.2(3) . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C21 C20 C19 111.8(4) . . ?
F4 C29 C28 120.3(3) . . ?
F4 C29 C30 120.0(4) . . ?
C28 C29 C30 119.7(3) . . ?
P2 C19 H19A 108.3 . . ?
P2 C19 H19B 108.3 . . ?
C20 C19 P2 116.0(3) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
F1 C26 C25 119.9(3) . . ?
F1 C26 C27 114.9(3) . . ?
C27 C26 C25 125.2(3) . . ?
P2 C22 H22A 108.2 . . ?
P2 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 P2 116.2(3) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
F5 C30 C25 120.7(3) . . ?
F5 C30 C29 114.8(3) . . ?
C29 C30 C25 124.5(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 Fe1 132.1(2) . . ?
C3 C2 Fe1 67.69(16) . . ?
C3 C2 C1 127.6(3) . . ?
C6 C2 Fe1 68.48(16) . . ?
C6 C2 C1 124.8(3) . . ?
C6 C2 C3 107.5(3) . . ?
C31 C42 C35 112.3(3) . . ?
C31 C42 B1 129.3(3) . . ?
C35 C42 B1 118.2(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
C4 C5 Fe1 70.37(17) . . ?
C4 C5 C6 107.8(3) . . ?
C4 C5 C9 125.4(3) . . ?
C6 C5 Fe1 69.77(17) . . ?
C6 C5 C9 125.6(3) . . ?
C9 C5 Fe1 135.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F14 C40 C39 119.6(3) . . ?
F14 C40 C41 120.7(3) . . ?
C39 C40 C41 119.7(3) . . ?
C2 C6 Fe1 72.53(16) . . ?
C2 C6 C10 125.9(3) . . ?
C2 C6 C5 108.2(3) . . ?
C10 C6 Fe1 131.5(2) . . ?
C5 C6 Fe1 70.64(17) . . ?
C5 C6 C10 124.9(3) . . ?
P1 C16 H16A 107.8 . . ?
P1 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 P1 117.8(3) . . ?
C17 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F13 C39 C38 120.3(3) . . ?
F13 C39 C40 120.5(3) . . ?
C40 C39 C38 119.2(3) . . ?
F15 C41 C36 120.8(3) . . ?
F15 C41 C40 115.0(3) . . ?
C40 C41 C36 124.2(3) . . ?
P2 C11 H11A 109.7 . . ?
P2 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 P2 110.0(2) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 C22 111.9(3) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
P1 C12 H12A 110.2 . . ?
P1 C12 H12B 110.2 . . ?
C11 C12 P1 107.4(2) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C25 B1 C1 107.4(2) . . ?
C25 B1 C36 113.6(2) . . ?
C25 B1 C42 111.6(2) . . ?
C36 B1 C1 111.9(2) . . ?
C36 B1 C42 102.4(2) . . ?
C42 B1 C1 109.9(2) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.7(5) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
P1 C13 H13A 109.2 . . ?
P1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 P1 112.1(6) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 C13 111.0(7) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
P1 C13A H13C 107.6 . . ?
P1 C13A H13D 107.6 . . ?
H13C C13A H13D 107.0 . . ?
C14A C13A P1 119.0(10) . . ?
C14A C13A H13C 107.6 . . ?
C14A C13A H13D 107.6 . . ?
C13A C14A H14C 109.2 . . ?
C13A C14A H14D 109.2 . . ?
C13A C14A C15A 112.1(12) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.2 . . ?
C15A C14A H14D 109.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C19 C20 -68.9(3) . . . . ?
Fe1 P2 C22 C23 -177.6(2) . . . . ?
Fe1 P2 C11 C12 -13.1(3) . . . . ?
Fe1 P1 C16 C17 161.1(3) . . . . ?
Fe1 P1 C12 C11 -54.1(3) . . . . ?
Fe1 P1 C13 C14 -51.5(7) . . . . ?
Fe1 C4 C3 C7 122.4(3) . . . . ?
Fe1 C4 C3 C2 -64.38(19) . . . . ?
Fe1 C4 C5 C6 60.0(2) . . . . ?
Fe1 C4 C5 C9 -132.0(3) . . . . ?
Fe1 C3 C2 C1 126.8(3) . . . . ?
Fe1 C3 C2 C6 -57.0(2) . . . . ?
Fe1 C2 C6 C10 129.0(3) . . . . ?
Fe1 C2 C6 C5 -62.0(2) . . . . ?
Fe1 C5 C6 C2 63.2(2) . . . . ?
Fe1 C5 C6 C10 -127.7(3) . . . . ?
P2 C22 C23 C24 166.3(3) . . . . ?
P2 C11 C12 P1 41.8(3) . . . . ?
P1 C16 C17 C18 -178.9(5) . . . . ?
P1 C13 C14 C15 171.6(5) . . . . ?
P1 C13A C14A C15A -176.4(12) . . . . ?
F11 C37 C36 C41 176.3(3) . . . . ?
F11 C37 C36 B1 0.0(4) . . . . ?
F11 C37 C38 F12 1.0(5) . . . . ?
F11 C37 C38 C39 179.6(3) . . . . ?
F10 C31 C42 C35 -179.4(3) . . . . ?
F10 C31 C42 B1 -4.9(5) . . . . ?
F8 C33 C34 F7 -0.3(5) . . . . ?
F8 C33 C34 C35 -179.2(3) . . . . ?
F8 C33 C32 F9 -0.9(5) . . . . ?
F8 C33 C32 C31 -179.7(3) . . . . ?
F7 C34 C35 F6 -1.9(4) . . . . ?
F7 C34 C35 C42 179.9(3) . . . . ?
F6 C35 C42 C31 -177.3(3) . . . . ?
F6 C35 C42 B1 7.5(4) . . . . ?
F9 C32 C31 F10 -0.1(5) . . . . ?
F9 C32 C31 C42 -179.9(3) . . . . ?
F12 C38 C39 F13 0.3(5) . . . . ?
F12 C38 C39 C40 -178.3(3) . . . . ?
F14 C40 C39 F13 -1.6(6) . . . . ?
F14 C40 C39 C38 177.1(3) . . . . ?
F14 C40 C41 F15 -3.0(5) . . . . ?
F14 C40 C41 C36 178.3(3) . . . . ?
F2 C27 C26 F1 1.0(5) . . . . ?
F2 C27 C26 C25 -179.7(3) . . . . ?
F3 C28 C27 F2 -1.4(5) . . . . ?
F3 C28 C27 C26 176.6(3) . . . . ?
F3 C28 C29 F4 1.1(6) . . . . ?
F3 C28 C29 C30 -178.9(3) . . . . ?
F4 C29 C30 F5 2.1(5) . . . . ?
F4 C29 C30 C25 -177.3(3) . . . . ?
C33 C34 C35 F6 176.9(3) . . . . ?
C33 C34 C35 C42 -1.2(5) . . . . ?
C33 C32 C31 F10 178.7(3) . . . . ?
C33 C32 C31 C42 -1.2(5) . . . . ?
C34 C33 C32 F9 179.5(3) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
C34 C35 C42 C31 0.8(4) . . . . ?
C34 C35 C42 B1 -174.4(3) . . . . ?
C37 C36 C41 F15 -173.1(3) . . . . ?
C37 C36 C41 C40 5.5(5) . . . . ?
C37 C36 B1 C1 -52.2(4) . . . . ?
C37 C36 B1 C25 -174.0(3) . . . . ?
C37 C36 B1 C42 65.5(3) . . . . ?
C37 C38 C39 F13 -178.3(3) . . . . ?
C37 C38 C39 C40 3.1(5) . . . . ?
C32 C33 C34 F7 179.3(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C32 C31 C42 C35 0.4(5) . . . . ?
C32 C31 C42 B1 174.9(3) . . . . ?
C28 C27 C26 F1 -177.0(3) . . . . ?
C28 C27 C26 C25 2.3(5) . . . . ?
C28 C29 C30 F5 -177.9(3) . . . . ?
C28 C29 C30 C25 2.7(5) . . . . ?
C1 C2 C6 Fe1 -127.2(3) . . . . ?
C1 C2 C6 C10 1.9(5) . . . . ?
C1 C2 C6 C5 170.8(3) . . . . ?
C31 C42 B1 C1 -0.4(4) . . . . ?
C31 C42 B1 C25 118.6(3) . . . . ?
C31 C42 B1 C36 -119.5(3) . . . . ?
C35 C42 B1 C1 173.8(3) . . . . ?
C35 C42 B1 C25 -67.2(3) . . . . ?
C35 C42 B1 C36 54.7(3) . . . . ?
C36 C37 C38 F12 -178.9(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C8 C4 C3 Fe1 -123.3(3) . . . . ?
C8 C4 C3 C7 -1.0(5) . . . . ?
C8 C4 C3 C2 172.3(3) . . . . ?
C8 C4 C5 Fe1 124.4(3) . . . . ?
C8 C4 C5 C6 -175.6(3) . . . . ?
C8 C4 C5 C9 -7.6(5) . . . . ?
C38 C37 C36 C41 -3.7(5) . . . . ?
C38 C37 C36 B1 179.9(3) . . . . ?
C4 C3 C2 Fe1 63.0(2) . . . . ?
C4 C3 C2 C1 -170.2(3) . . . . ?
C4 C3 C2 C6 6.1(3) . . . . ?
C4 C5 C6 Fe1 -60.4(2) . . . . ?
C4 C5 C6 C2 2.9(3) . . . . ?
C4 C5 C6 C10 172.0(3) . . . . ?
C27 C28 C29 F4 179.6(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C3 C4 C5 Fe1 -59.1(2) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C9 168.9(3) . . . . ?
C3 C2 C6 Fe1 56.48(19) . . . . ?
C3 C2 C6 C10 -174.5(3) . . . . ?
C3 C2 C6 C5 -5.5(3) . . . . ?
C29 C28 C27 F2 -179.8(3) . . . . ?
C29 C28 C27 C26 -1.9(5) . . . . ?
C19 P2 C22 C23 48.2(3) . . . . ?
C19 P2 C11 C12 110.4(3) . . . . ?
C26 C25 C30 F5 178.4(3) . . . . ?
C26 C25 C30 C29 -2.2(5) . . . . ?
C26 C25 B1 C1 -71.3(3) . . . . ?
C26 C25 B1 C36 52.9(4) . . . . ?
C26 C25 B1 C42 168.1(3) . . . . ?
C22 P2 C19 C20 67.9(3) . . . . ?
C22 P2 C11 C12 -142.7(3) . . . . ?
C30 C25 C26 F1 179.0(3) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C30 C25 B1 C1 102.6(3) . . . . ?
C30 C25 B1 C36 -133.1(3) . . . . ?
C30 C25 B1 C42 -17.9(4) . . . . ?
C7 C3 C2 Fe1 -124.1(3) . . . . ?
C7 C3 C2 C1 2.7(5) . . . . ?
C7 C3 C2 C6 178.9(3) . . . . ?
C2 C1 B1 C25 52.3(3) . . . . ?
C2 C1 B1 C36 -73.0(3) . . . . ?
C2 C1 B1 C42 173.9(2) . . . . ?
C5 C4 C3 Fe1 60.0(2) . . . . ?
C5 C4 C3 C7 -177.6(3) . . . . ?
C5 C4 C3 C2 -4.4(3) . . . . ?
C21 C20 C19 P2 -176.3(3) . . . . ?
C16 P1 C12 C11 69.4(3) . . . . ?
C16 P1 C13 C14 177.1(6) . . . . ?
C9 C5 C6 Fe1 131.7(3) . . . . ?
C9 C5 C6 C2 -165.1(3) . . . . ?
C9 C5 C6 C10 4.0(5) . . . . ?
C39 C40 C41 F15 175.5(3) . . . . ?
C39 C40 C41 C36 -3.2(6) . . . . ?
C41 C36 B1 C1 132.0(3) . . . . ?
C41 C36 B1 C25 10.2(4) . . . . ?
C41 C36 B1 C42 -110.3(3) . . . . ?
C41 C40 C39 F13 179.9(3) . . . . ?
C41 C40 C39 C38 -1.4(6) . . . . ?
C11 P2 C19 C20 172.8(3) . . . . ?
C11 P2 C22 C23 -56.0(3) . . . . ?
C12 P1 C16 C17 45.7(4) . . . . ?
C12 P1 C13 C14 70.4(6) . . . . ?
B1 C1 C2 Fe1 170.4(2) . . . . ?
B1 C1 C2 C3 77.5(4) . . . . ?
B1 C1 C2 C6 -98.1(3) . . . . ?
B1 C25 C26 F1 -6.4(4) . . . . ?
B1 C25 C26 C27 174.3(3) . . . . ?
B1 C25 C30 F5 4.0(5) . . . . ?
B1 C25 C30 C29 -176.6(3) . . . . ?
B1 C36 C41 F15 2.9(5) . . . . ?
B1 C36 C41 C40 -178.5(3) . . . . ?
C13 P1 C16 C17 -61.4(5) . . . . ?
C13 P1 C12 C11 170.8(4) . . . . ?
C13A P1 C16 C17 -67.6(6) . . . . ?
C13A P1 C12 C11 -169.2(6) . . . . ?

