# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hpd501b
_database_code_depnum_ccdc_archive 'CCDC 2204986'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 B N O3'
_chemical_formula_sum            'C17 H14 B N O3'
_chemical_formula_weight         291.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe N P C H O B'
_chemical_oxdiff_usercomment     'Catalytic borane sample'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.4635(2)
_cell_length_b                   16.0928(3)
_cell_length_c                   7.7560(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1430.83(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    100.01(14)
_cell_measurement_theta_max      75.0460
_cell_measurement_theta_min      4.7350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear grayish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 0 0.0042
0 0 -10 0.0019
0 0 10 0.0019
-7 1 0 0.0135
-3 -5 1 0.0398
7 0 0 0.0101

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.004
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.4369 -0.1259 0.1326 -0.2112 -0.8732 -0.4392
0.0986 -0.4190 -10.4078 0.9722 -0.2339 -0.0090
-0.0986 0.4190 10.4078 -0.9722 0.2339 0.0090
-7.3360 0.8374 -0.2169 0.1922 0.8044 0.5621
-3.1065 -4.5625 0.6506 0.1789 0.7370 -0.6517
7.4332 0.2009 0.0614 -0.2155 -0.8997 -0.3797

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.113
_diffrn_reflns_theta_min         4.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  28.00   0.50   22.00    --  -46.75  33.00 145.00  136
  2  ω    -51.00 -16.00   0.50   88.00    --  -88.50  45.00 120.00   70
  3  ω    -80.00 -15.00   0.50   88.00    --  -88.50  89.00 -45.00  130
  4  ω    -43.00  27.00   0.50   22.00    --  -46.75  37.00-150.00  140
  5  ω    -51.00 -16.00   0.50   88.00    --  -88.50  45.00-180.00   70
  6  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00   0.00   72
  7  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00  60.00   72
  8  ω   -121.00 -32.00   0.50   22.00    --  -46.75 -37.00  60.00  178
  9  ω   -119.00 -88.00   0.50   22.00    --  -46.75-125.00 150.00   62
 10  ω   -163.00 -74.00   0.50   88.00    --  -88.50 -33.00 -13.00  178
 11  ω   -121.00 -32.00   0.50   22.00    --  -46.75 -37.00-150.00  178
 12  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00-180.00   72
 13  ω   -160.00 -91.00   0.50   88.00    --  -88.50 -61.00-150.00  138
 14  ω   -161.00 -82.00   0.50   88.00    --  -88.50 -45.00  90.00  158
 15  ω     34.00 111.00   0.50   88.00    --  106.69-125.00 125.00  154
 16  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00  90.00   74
 17  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00   0.00   74
 18  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00 -90.00   74
 19  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00-120.00   74
 20  ω     34.00 101.00   0.50   88.00    --  106.69 -77.00-180.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0273239000
_diffrn_orient_matrix_UB_12      -0.0337687000
_diffrn_orient_matrix_UB_13      -0.0923124000
_diffrn_orient_matrix_UB_21      -0.1191557000
_diffrn_orient_matrix_UB_22      -0.0769287000
_diffrn_orient_matrix_UB_23      0.0244414000
_diffrn_orient_matrix_UB_31      -0.0558843000
_diffrn_orient_matrix_UB_32      0.1799124000
_diffrn_orient_matrix_UB_33      -0.0069064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.717
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                2273
_reflns_number_total             2419
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.054
_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)+(0.0376P)²+0.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C3(H3), C16(H16), C2(H2), C5(H5), C8(H8), C10(H10),
 C4(H4), C9(H9), C17(H17), C11(H11), C14(H14), C15(H15)
;
_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
O2 O 0.63458(13) 0.52549(9) 0.4924(2) 0.0263(3) Uani 1 1 d . . . . .
O1 O 0.81258(12) 0.54026(9) 0.6398(2) 0.0256(3) Uani 1 1 d . . . . .
O3 O 0.62687(13) 0.56420(8) 0.7953(2) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.68241(15) 0.42426(11) 0.7268(2) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.8296(2) 0.54679(12) 0.4654(3) 0.0241(5) Uani 1 1 d . . . . .
C7 C 0.60077(18) 0.64738(12) 0.7854(3) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.72410(19) 0.53850(13) 0.3783(3) 0.0250(5) Uani 1 1 d . . . . .
C13 C 0.60468(19) 0.39658(14) 0.8426(3) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.552914 0.433766 0.893264 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4991(2) 0.67358(13) 0.8643(3) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.450554 0.635221 0.918017 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9263(2) 0.56381(14) 0.1986(3) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.994439 0.571749 0.135603 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7562(2) 0.28685(14) 0.6911(3) 0.0332(6) Uani 1 1 d . . . . .
H16 H 0.808174 0.250595 0.637953 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9328(2) 0.55919(13) 0.3787(3) 0.0285(5) Uani 1 1 d . . . . .
H2 H 1.003409 0.564260 0.436755 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7174(2) 0.54374(14) 0.2009(3) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.646566 0.538716 0.143223 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6726(2) 0.70524(14) 0.7052(3) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.741335 0.688218 0.652296 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5400(2) 0.81503(13) 0.7828(3) 0.0326(5) Uani 1 1 d . . . . .
H10 H 0.519344 0.870920 0.781336 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8214(2) 0.55689(14) 0.1121(3) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.820235 0.561090 -0.007491 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6412(2) 0.78860(14) 0.7045(4) 0.0348(6) Uani 1 1 d . . . . .
H9 H 0.689280 0.827141 0.650412 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7561(2) 0.36985(13) 0.6514(3) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.808684 0.389378 0.569517 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4696(2) 0.75737(14) 0.8632(3) 0.0351(6) Uani 1 1 d . . . . .
H11 H 0.401510 0.774750 0.917492 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6005(2) 0.31330(15) 0.8876(3) 0.0352(6) Uani 1 1 d . . . . .
H14 H 0.546342 0.294629 0.968084 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6773(2) 0.25839(13) 0.8119(3) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.675926 0.202471 0.842115 0.042 Uiso 1 1 calc R U . . .
B1 B 0.6879(2) 0.52054(14) 0.6650(3) 0.0236(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C6 1.371(3) . ?
O2 B1 1.474(3) . ?
O1 C18 1.371(3) . ?
O1 B1 1.478(3) . ?
O3 C7 1.374(2) . ?
O3 B1 1.416(3) . ?
N1 C13 1.341(3) . ?
N1 C17 1.350(3) . ?
N1 B1 1.623(3) . ?
C18 C6 1.391(3) . ?
C18 C2 1.376(3) . ?
C7 C12 1.382(3) . ?
C7 C8 1.389(3) . ?
C6 C5 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.401(4) . ?
C3 C4 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(3) . ?
C16 C15 1.381(4) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(3) . ?
C10 C11 1.379(3) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O2 B1 106.52(17) . . ?
C18 O1 B1 106.53(17) . . ?
C7 O3 B1 123.45(18) . . ?
C13 N1 C17 119.38(19) . . ?
C13 N1 B1 122.71(18) . . ?
C17 N1 B1 117.83(18) . . ?
O1 C18 C6 110.4(2) . . ?
O1 C18 C2 128.0(2) . . ?
C2 C18 C6 121.6(2) . . ?
O3 C7 C12 117.13(19) . . ?
O3 C7 C8 123.3(2) . . ?
C12 C7 C8 119.55(19) . . ?
O2 C6 C18 110.59(19) . . ?
O2 C6 C5 127.6(2) . . ?
C5 C6 C18 121.8(2) . . ?
N1 C13 H13 119.6 . . ?
N1 C13 C14 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C15 C16 H16 120.8 . . ?
C18 C2 C3 116.7(2) . . ?
C18 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C6 C5 H5 121.5 . . ?
C6 C5 C4 117.0(2) . . ?
C4 C5 H5 121.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C17 C16 122.3(2) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
O2 B1 O1 105.62(18) . . ?
O2 B1 N1 107.71(17) . . ?
O1 B1 N1 106.34(16) . . ?
O3 B1 O2 114.65(18) . . ?
O3 B1 O1 117.75(18) . . ?
O3 B1 N1 104.11(18) . . ?

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
O2 C6 C5 C4 -179.64(19) . . . . ?
O1 C18 C6 O2 -0.6(2) . . . . ?
O1 C18 C6 C5 179.2(2) . . . . ?
O1 C18 C2 C3 -179.86(19) . . . . ?
O3 C7 C12 C11 178.1(2) . . . . ?
O3 C7 C8 C9 -178.4(2) . . . . ?
N1 C13 C14 C15 -0.1(4) . . . . ?
C18 O1 B1 O2 -5.9(2) . . . . ?
C18 O1 B1 O3 -135.41(19) . . . . ?
C18 O1 B1 N1 108.39(18) . . . . ?
C18 C6 C5 C4 0.7(3) . . . . ?
C7 O3 B1 O2 -56.0(3) . . . . ?
C7 O3 B1 O1 69.2(3) . . . . ?
C7 O3 B1 N1 -173.44(17) . . . . ?
C7 C12 C11 C10 0.6(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C6 O2 B1 O1 5.6(2) . . . . ?
C6 O2 B1 O3 136.88(18) . . . . ?
C6 O2 B1 N1 -107.77(18) . . . . ?
C6 C18 C2 C3 0.6(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C13 N1 C17 C16 -1.3(3) . . . . ?
C13 N1 B1 O2 -103.4(2) . . . . ?
C13 N1 B1 O1 143.7(2) . . . . ?
C13 N1 B1 O3 18.7(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C2 C18 C6 O2 179.09(19) . . . . ?
C2 C18 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C4 C3 C2 C18 0.5(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C17 N1 C13 C14 1.1(3) . . . . ?
C17 N1 B1 O2 73.3(2) . . . . ?
C17 N1 B1 O1 -39.5(3) . . . . ?
C17 N1 B1 O3 -164.53(18) . . . . ?
C17 C16 C15 C14 0.6(4) . . . . ?
C11 C10 C9 C8 0.3(4) . . . . ?
C15 C16 C17 N1 0.4(4) . . . . ?
B1 O2 C6 C18 -3.3(2) . . . . ?
B1 O2 C6 C5 177.0(2) . . . . ?
B1 O1 C18 C6 4.1(2) . . . . ?
B1 O1 C18 C2 -175.5(2) . . . . ?
B1 O3 C7 C12 148.4(2) . . . . ?
B1 O3 C7 C8 -33.5(3) . . . . ?
B1 N1 C13 C14 177.8(2) . . . . ?
B1 N1 C17 C16 -178.2(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_hpd065
_database_code_depnum_ccdc_archive 'CCDC 2204988'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H55 Fe N O3 P2'
_chemical_formula_sum            'C38 H55 Fe N O3 P2'
_chemical_formula_weight         691.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1O1P2N2C20H20
_chemical_oxdiff_usercomment     'Ana Sample orange crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.61150(10)
_cell_length_b                   14.9766(2)
_cell_length_c                   17.44500(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5190(10)
_cell_angle_gamma                90
_cell_volume                     3517.00(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20374
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3070
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    4.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 1 -4 0.0491
-4 3 -8 0.0436
-8 -2 6 0.0285
2 -4 10 0.0213
0 -9 -5 0.0262
-6 6 4 0.0026

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.4984 1.4463 -4.2094 0.0749 0.3042 0.9497
-4.2790 3.2703 -8.2297 0.1985 0.8294 -0.5221
-7.6760 -2.2904 6.3492 -0.1257 -0.5166 -0.8469
2.0278 -3.7583 9.6165 -0.2245 -0.9358 0.2717
0.3165 -8.8732 -4.6078 0.9723 -0.2337 -0.0089
-6.4633 6.1725 4.0033 -0.6933 0.1680 -0.7008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.984
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 120.00   0.50    1.15    --   46.87  57.00-150.00   74
  2  ω     83.00 120.00   0.50    1.15    --   46.87  57.00-180.00   74
  3  ω    141.00 178.00   0.50    4.60    --  106.69  61.00 -30.00   74
  4  ω     91.00 178.00   0.50    4.60    --  106.69 131.00  -2.00  174
  5  ω     87.00 178.00   0.50    4.60    --  106.69 137.00 173.00  182
  6  ω     92.00 178.00   0.50    4.60    --  106.69  45.00  90.00  172
  7  ω     94.00 124.00   0.50    4.60    --  106.69  61.00 -30.00   60
  8  ω     37.00  62.00   0.50    4.60    --  106.69 -61.00  90.00   50
  9  ω     74.00 107.00   0.50    4.60    --  106.69-104.00  94.25   66
 10  ω     41.00 102.00   0.50    1.15    --   46.87-137.00 111.00  122
 11  ω     41.00 120.00   0.50    4.60    --  106.69-137.00 111.00  158
 12  ω     38.00  99.00   0.50    1.15    --   46.87-131.00 -72.00  122
 13  ω     38.00 116.00   0.50    4.60    --  106.69-131.00 -72.00  156
 14  ω     72.00 106.00   0.50    4.60    --  106.69-102.00 -62.47   68
 15  ω     34.00  92.00   0.50    4.60    --  106.69 -77.00 -60.00  116
 16  ω     35.00  71.00   0.50    4.60    --  106.69 -61.00   0.00   72
 17  ω     34.00  90.00   0.50    4.60    --  106.69 -94.00 -60.00  112
 18  ω    -91.00 -16.00   0.50    1.15    --  -46.87 131.00  -2.00  150
 19  ω    -51.00 -16.00   0.50    4.60    --  -88.50  45.00 150.00   70
 20  ω    -51.00 -16.00   0.50    4.60    --  -88.50  45.00 120.00   70
 21  ω    -95.00 -19.00   0.50    1.15    --  -46.87 137.00 173.00  152
 22  ω    -95.00 -19.00   0.50    4.60    --  -88.50 137.00 173.00  152
 23  ω   -120.00 -83.00   0.50    1.15    --  -46.87 -57.00 150.00   74
 24  ω   -120.00 -83.00   0.50    1.15    --  -46.87 -57.00 120.00   74
 25  ω   -120.00 -66.00   0.50    1.15    --  -46.87-137.00 111.00  108
 26  ω   -120.00 -70.00   0.50    1.15    --  -46.87-131.00 -72.00  100
 27  ω   -120.00 -83.00   0.50    1.15    --  -46.87 -57.00-180.00   74
 28  ω   -160.00 -70.00   0.50    4.60    --  -88.50-131.00 -72.00  180
 29  ω   -160.00-101.00   0.50    4.60    --  -88.50 -77.00-120.00  118
 30  ω    -51.00 -16.00   0.50    4.60    --  -88.50  45.00-180.00   70
 31  ω    -51.00 -16.00   0.50    4.60    --  -88.50  45.00-120.00   70
 32  ω    -51.00 -16.00   0.50    4.60    --  -88.50  45.00-150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042214000
_diffrn_orient_matrix_UB_12      -0.0815169000
_diffrn_orient_matrix_UB_13      -0.0543153000
_diffrn_orient_matrix_UB_21      -0.0099033000
_diffrn_orient_matrix_UB_22      0.0627122000
_diffrn_orient_matrix_UB_23      -0.0707164000
_diffrn_orient_matrix_UB_31      0.1139012000
_diffrn_orient_matrix_UB_32      0.0023822000
_diffrn_orient_matrix_UB_33      0.0051707000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6200
_reflns_number_total             6614
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         2.062
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.095
_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)+(0.0400P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C6(H6), C12(H12), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C26(H26A,H26B), C27(H27A,H27B), C5(H5A,H5B),
 C24(H24A,H24B), C29(H29A,H29B), C17(H17A,H17B), C7(H7A,H7B), C18(H18A,H18B),
 C11(H11A,H11B), C8(H8A,H8B), C23(H23A,H23B), C21(H21A,H21B), C28(H28A,H28B),
 C14(H14A,H14B), C30(H30A,H30B), C22(H22A,H22B), C15(H15A,H15B), C16(H16A,H16B),
  C10(H10A,H10B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C36(H36), C32(H32), C34(H34), C33(H33), C35(H35)
;
_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 0.74166(2) 0.45950(2) 0.38008(2) 0.01869(10) Uani 1 1 d . . . . .
P1 P 0.83891(4) 0.53818(4) 0.30722(3) 0.01746(13) Uani 1 1 d . . . . .
P2 P 0.67916(4) 0.34139(4) 0.44230(3) 0.01703(13) Uani 1 1 d . . . . .
O1 O 0.66403(11) 0.39531(11) 0.29111(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.59744(12) 0.59814(12) 0.40010(10) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.84658(13) 0.37085(13) 0.37155(11) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.85642(16) 0.53504(13) 0.51949(11) 0.0419(5) Uani 1 1 d . . . . .
C4 C 0.84229(16) 0.28186(16) 0.38794(12) 0.0200(5) Uani 1 1 d . . . . .
C19 C 0.70525(15) 0.33401(15) 0.54902(12) 0.0180(4) Uani 1 1 d . . . . .
H19 H 0.674537 0.277272 0.564208 0.022 Uiso 1 1 calc R U . . .
C1 C 0.93960(15) 0.38903(16) 0.35435(13) 0.0215(5) Uani 1 1 d . . . . .
C6 C 0.81055(16) 0.52527(15) 0.20067(13) 0.0185(4) Uani 1 1 d . . . . .
H6 H 0.740780 0.546262 0.184695 0.022 Uiso 1 1 calc R U . . .
C13 C 0.77451(16) 0.71776(16) 0.29214(13) 0.0216(5) Uani 1 1 d . . . . .
H13A H 0.748760 0.701579 0.237853 0.026 Uiso 1 1 calc R U . . .
H13B H 0.721058 0.707127 0.323854 0.026 Uiso 1 1 calc R U . . .
C20 C 0.65469(16) 0.41078(16) 0.58641(13) 0.0215(5) Uani 1 1 d . . . . .
H20A H 0.679725 0.468413 0.569328 0.026 Uiso 1 1 calc R U . . .
H20B H 0.582212 0.408465 0.568598 0.026 Uiso 1 1 calc R U . . .
C12 C 0.86438(15) 0.65867(15) 0.32185(12) 0.0195(5) Uani 1 1 d . . . . .
H12 H 0.916850 0.673814 0.289480 0.023 Uiso 1 1 calc R U . . .
C26 C 0.47151(15) 0.38418(16) 0.40986(13) 0.0207(5) Uani 1 1 d . . . . .
H26A H 0.490201 0.432386 0.375960 0.025 Uiso 1 1 calc R U . . .
H26B H 0.470656 0.409376 0.462219 0.025 Uiso 1 1 calc R U . . .
C27 C 0.36800(16) 0.34840(16) 0.37742(14) 0.0231(5) Uani 1 1 d . . . . .
H27A H 0.318835 0.397241 0.376575 0.028 Uiso 1 1 calc R U . . .
H27B H 0.367952 0.328108 0.323410 0.028 Uiso 1 1 calc R U . . .
C5 C 0.96044(16) 0.48342(17) 0.33417(14) 0.0238(5) Uani 1 1 d . . . . .
H5A H 0.998945 0.485214 0.290297 0.029 Uiso 1 1 calc R U . . .
H5B H 0.999162 0.514003 0.379124 0.029 Uiso 1 1 calc R U . . .
C37 C 0.65013(16) 0.54160(16) 0.38939(13) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.81685(16) 0.32929(16) 0.58123(13) 0.0222(5) Uani 1 1 d . . . . .
H24A H 0.846497 0.276232 0.559703 0.027 Uiso 1 1 calc R U . . .
H24B H 0.850721 0.383025 0.564905 0.027 Uiso 1 1 calc R U . . .
C29 C 0.41321(17) 0.19575(16) 0.43010(15) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.414018 0.170512 0.377747 0.031 Uiso 1 1 calc R U . . .
H29B H 0.393996 0.147601 0.463828 0.031 Uiso 1 1 calc R U . . .
C17 C 0.90595(17) 0.68676(17) 0.40525(13) 0.0241(5) Uani 1 1 d . . . . .
H17A H 0.854291 0.678749 0.439082 0.029 Uiso 1 1 calc R U . . .
H17B H 0.963315 0.648470 0.425319 0.029 Uiso 1 1 calc R U . . .
C7 C 0.87743(17) 0.58169(16) 0.15591(13) 0.0222(5) Uani 1 1 d . . . . .
H7A H 0.947511 0.563429 0.171092 0.027 Uiso 1 1 calc R U . . .
H7B H 0.871661 0.645393 0.169719 0.027 Uiso 1 1 calc R U . . .
C3 C 0.93194(16) 0.24233(17) 0.38098(13) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.948807 0.181148 0.389072 0.027 Uiso 1 1 calc R U . . .
C18 C 0.74576(16) 0.24601(16) 0.40669(13) 0.0204(5) Uani 1 1 d . . . . .
H18A H 0.757948 0.199116 0.446971 0.024 Uiso 1 1 calc R U . . .
H18B H 0.706186 0.219908 0.359851 0.024 Uiso 1 1 calc R U . . .
C11 C 0.81460(19) 0.42740(16) 0.17598(14) 0.0272(5) Uani 1 1 d . . . . .
H11A H 0.883300 0.404637 0.189266 0.033 Uiso 1 1 calc R U . . .
H11B H 0.770842 0.391119 0.204241 0.033 Uiso 1 1 calc R U . . .
C25 C 0.54760(15) 0.30855(15) 0.41416(12) 0.0192(4) Uani 1 1 d . . . . .
H25 H 0.542994 0.285111 0.360074 0.023 Uiso 1 1 calc R U . . .
C8 C 0.84836(18) 0.57032(17) 0.06788(13) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.781554 0.596223 0.051883 0.030 Uiso 1 1 calc R U . . .
H8B H 0.895961 0.603717 0.040981 0.030 Uiso 1 1 calc R U . . .
C2 C 0.99426(16) 0.31126(17) 0.35927(13) 0.0235(5) Uani 1 1 d . . . . .
H2 H 1.060910 0.304880 0.349932 0.028 Uiso 1 1 calc R U . . .
C23 C 0.83279(17) 0.32357(18) 0.67016(14) 0.0273(5) Uani 1 1 d . . . . .
H23A H 0.803768 0.267231 0.686300 0.033 Uiso 1 1 calc R U . . .
H23B H 0.904890 0.322783 0.689663 0.033 Uiso 1 1 calc R U . . .
C21 C 0.67397(17) 0.40606(17) 0.67508(13) 0.0239(5) Uani 1 1 d . . . . .
H21A H 0.644391 0.459034 0.696784 0.029 Uiso 1 1 calc R U . . .
H21B H 0.641314 0.352238 0.692536 0.029 Uiso 1 1 calc R U . . .
C28 C 0.33721(16) 0.27114(17) 0.42547(14) 0.0258(5) Uani 1 1 d . . . . .
H28A H 0.271352 0.248565 0.401658 0.031 Uiso 1 1 calc R U . . .
H28B H 0.331568 0.292395 0.478375 0.031 Uiso 1 1 calc R U . . .
C14 C 0.80321(18) 0.81668(16) 0.29623(13) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.850141 0.828501 0.259158 0.030 Uiso 1 1 calc R U . . .
H14B H 0.743027 0.853248 0.280431 0.030 Uiso 1 1 calc R U . . .
C36 C 0.53021(18) 0.34547(18) 0.20106(14) 0.0287(5) Uani 1 1 d . . . . .
H36 H 0.552011 0.285798 0.211189 0.034 Uiso 1 1 calc R U . . .
C30 C 0.51734(16) 0.23001(16) 0.46272(13) 0.0221(5) Uani 1 1 d . . . . .
H30A H 0.566027 0.180914 0.462653 0.027 Uiso 1 1 calc R U . . .
H30B H 0.518140 0.249671 0.516995 0.027 Uiso 1 1 calc R U . . .
C31 C 0.58400(16) 0.41613(16) 0.24081(13) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.78473(17) 0.40260(17) 0.70569(14) 0.0265(5) Uani 1 1 d . . . . .
H22A H 0.794614 0.396605 0.762833 0.032 Uiso 1 1 calc R U . . .
H22B H 0.816683 0.458815 0.692554 0.032 Uiso 1 1 calc R U . . .
C15 C 0.85093(18) 0.84470(17) 0.37700(14) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.801013 0.841602 0.412819 0.033 Uiso 1 1 calc R U . . .
H15B H 0.874058 0.907277 0.375652 0.033 Uiso 1 1 calc R U . . .
C16 C 0.93860(17) 0.78442(17) 0.40676(14) 0.0265(5) Uani 1 1 d . . . . .
H16A H 0.966116 0.801686 0.460436 0.032 Uiso 1 1 calc R U . . .
H16B H 0.991492 0.792017 0.373982 0.032 Uiso 1 1 calc R U . . .
C32 C 0.54949(17) 0.50308(18) 0.22263(14) 0.0257(5) Uani 1 1 d . . . . .
H32 H 0.584526 0.552662 0.247243 0.031 Uiso 1 1 calc R U . . .
C34 C 0.41219(19) 0.4478(2) 0.13083(16) 0.0358(6) Uani 1 1 d . . . . .
H34 H 0.354514 0.458578 0.094180 0.043 Uiso 1 1 calc R U . . .
C33 C 0.46478(19) 0.51746(19) 0.16910(15) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.442407 0.576902 0.158541 0.037 Uiso 1 1 calc R U . . .
C38 C 0.81228(18) 0.50389(17) 0.46448(15) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.7811(2) 0.41870(18) 0.08882(15) 0.0346(6) Uani 1 1 d . . . . .
H10A H 0.711625 0.439641 0.075998 0.041 Uiso 1 1 calc R U . . .
H10B H 0.783248 0.355117 0.073634 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4462(2) 0.3613(2) 0.14752(15) 0.0342(6) Uani 1 1 d . . . . .
H35 H 0.411219 0.312282 0.121802 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8475(2) 0.47328(17) 0.04322(14) 0.0311(6) Uani 1 1 d . . . . .
H9A H 0.916005 0.449204 0.052501 0.037 Uiso 1 1 calc R U . . .
H9B H 0.822695 0.468607 -0.012913 0.037 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 2.2924(6) . ?
Fe1 P2 2.3031(6) . ?
Fe1 O1 1.9909(16) . ?
Fe1 N1 1.9716(19) . ?
Fe1 C37 1.775(2) . ?
Fe1 C38 1.765(3) . ?
P1 C6 1.852(2) . ?
P1 C12 1.848(2) . ?
P1 C5 1.844(2) . ?
P2 C19 1.846(2) . ?
P2 C18 1.848(2) . ?
P2 C25 1.852(2) . ?
O1 C31 1.331(3) . ?
O2 C37 1.143(3) . ?
N1 C4 1.366(3) . ?
N1 C1 1.371(3) . ?
O3 C38 1.153(3) . ?
C4 C3 1.378(3) . ?
C4 C18 1.500(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(3) . ?
C19 C24 1.541(3) . ?
C1 C5 1.494(3) . ?
C1 C2 1.378(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.537(3) . ?
C6 C11 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.536(3) . ?
C13 C14 1.531(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.532(3) . ?
C12 H12 1.0000 . ?
C12 C17 1.539(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.535(3) . ?
C26 C25 1.529(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.537(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.525(3) . ?
C29 C30 1.535(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.423(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.527(3) . ?
C25 H25 1.0000 . ?
C25 C30 1.541(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(3) . ?
C2 H2 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(3) . ?
C36 H36 0.9500 . ?
C36 C31 1.409(4) . ?
C36 C35 1.386(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.405(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(4) . ?
C34 C35 1.392(4) . ?
C33 H33 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.527(4) . ?
C35 H35 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 160.06(3) . . ?
O1 Fe1 P1 95.70(5) . . ?
O1 Fe1 P2 78.82(5) . . ?
N1 Fe1 P1 79.64(6) . . ?
N1 Fe1 P2 80.83(6) . . ?
N1 Fe1 O1 85.57(7) . . ?
C37 Fe1 P1 99.52(7) . . ?
C37 Fe1 P2 100.12(7) . . ?
C37 Fe1 O1 96.15(8) . . ?
C37 Fe1 N1 178.16(9) . . ?
C38 Fe1 P1 88.91(8) . . ?
C38 Fe1 P2 95.15(8) . . ?
C38 Fe1 O1 173.16(9) . . ?
C38 Fe1 N1 90.32(10) . . ?
C38 Fe1 C37 88.03(11) . . ?
C6 P1 Fe1 116.83(7) . . ?
C12 P1 Fe1 122.50(7) . . ?
C12 P1 C6 104.34(10) . . ?
C5 P1 Fe1 101.53(8) . . ?
C5 P1 C6 104.79(11) . . ?
C5 P1 C12 104.85(10) . . ?
C19 P2 Fe1 119.46(7) . . ?
C19 P2 C18 105.20(10) . . ?
C19 P2 C25 106.58(10) . . ?
C18 P2 Fe1 101.62(7) . . ?
C18 P2 C25 102.06(10) . . ?
C25 P2 Fe1 119.29(7) . . ?
C31 O1 Fe1 133.56(15) . . ?
C4 N1 Fe1 125.96(14) . . ?
C4 N1 C1 108.00(18) . . ?
C1 N1 Fe1 125.84(16) . . ?
N1 C4 C3 109.6(2) . . ?
N1 C4 C18 117.44(19) . . ?
C3 C4 C18 133.0(2) . . ?
P2 C19 H19 107.0 . . ?
C20 C19 P2 110.64(15) . . ?
C20 C19 H19 107.0 . . ?
C20 C19 C24 111.06(18) . . ?
C24 C19 P2 113.73(15) . . ?
C24 C19 H19 107.0 . . ?
N1 C1 C5 116.94(19) . . ?
N1 C1 C2 109.0(2) . . ?
C2 C1 C5 134.0(2) . . ?
P1 C6 H6 107.2 . . ?
C7 C6 P1 113.67(15) . . ?
C7 C6 H6 107.2 . . ?
C11 C6 P1 111.81(15) . . ?
C11 C6 H6 107.2 . . ?
C11 C6 C7 109.55(18) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 C12 110.90(18) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 111.98(18) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
P1 C12 H12 106.2 . . ?
C13 C12 P1 113.09(15) . . ?
C13 C12 H12 106.2 . . ?
C13 C12 C17 108.92(18) . . ?
C17 C12 P1 115.63(16) . . ?
C17 C12 H12 106.2 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.73(19) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.00(19) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
P1 C5 H5A 110.4 . . ?
P1 C5 H5B 110.4 . . ?
C1 C5 P1 106.65(15) . . ?
C1 C5 H5A 110.4 . . ?
C1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O2 C37 Fe1 173.9(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 C19 110.78(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.7(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C16 C17 C12 110.07(19) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.25(19) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
P2 C18 H18A 110.4 . . ?
P2 C18 H18B 110.4 . . ?
C4 C18 P2 106.61(16) . . ?
C4 C18 H18A 110.4 . . ?
C4 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C6 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 C6 110.1(2) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
P2 C25 H25 105.4 . . ?
C26 C25 P2 115.95(16) . . ?
C26 C25 H25 105.4 . . ?
C26 C25 C30 110.99(18) . . ?
C30 C25 P2 112.57(15) . . ?
C30 C25 H25 105.4 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.3(2) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C1 C2 C3 107.00(19) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C24 111.2(2) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.60(19) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C27 C28 C29 110.59(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.4(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C31 121.4(2) . . ?
C29 C30 C25 111.02(18) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O1 C31 C36 117.6(2) . . ?
O1 C31 C32 125.4(2) . . ?
C32 C31 C36 116.9(2) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 C23 110.2(2) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(2) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 C17 110.49(19) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C33 C34 H34 121.0 . . ?
C33 C34 C35 118.0(2) . . ?
C35 C34 H34 121.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
O3 C38 Fe1 177.9(2) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 C9 111.1(2) . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C8 C9 C10 110.2(2) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?

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 C6 C7 178.72(13) . . . . ?
Fe1 P1 C6 C11 -56.61(17) . . . . ?
Fe1 P1 C12 C13 -73.24(17) . . . . ?
Fe1 P1 C12 C17 53.31(18) . . . . ?
Fe1 P1 C5 C1 29.18(17) . . . . ?
Fe1 P2 C19 C20 66.24(16) . . . . ?
Fe1 P2 C19 C24 -59.56(18) . . . . ?
Fe1 P2 C18 C4 27.57(15) . . . . ?
Fe1 P2 C25 C26 -49.29(18) . . . . ?
Fe1 P2 C25 C30 -178.62(13) . . . . ?
Fe1 O1 C31 C36 -160.10(16) . . . . ?
Fe1 O1 C31 C32 21.3(3) . . . . ?
Fe1 N1 C4 C3 -175.43(15) . . . . ?
Fe1 N1 C4 C18 6.4(3) . . . . ?
Fe1 N1 C1 C5 -5.1(3) . . . . ?
Fe1 N1 C1 C2 175.54(15) . . . . ?
P1 C6 C7 C8 -178.31(16) . . . . ?
P1 C6 C11 C10 174.54(17) . . . . ?
P1 C12 C17 C16 171.19(15) . . . . ?
P2 C19 C20 C21 179.39(15) . . . . ?
P2 C19 C24 C23 179.83(16) . . . . ?
P2 C25 C30 C29 -171.61(16) . . . . ?
O1 C31 C32 C33 -180.0(2) . . . . ?
N1 C4 C3 C2 0.1(3) . . . . ?
N1 C4 C18 P2 -24.0(2) . . . . ?
N1 C1 C5 P1 -18.8(3) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C4 N1 C1 C5 179.76(19) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C19 P2 C18 C4 -97.61(16) . . . . ?
C19 P2 C25 C26 89.78(17) . . . . ?
C19 P2 C25 C30 -39.55(19) . . . . ?
C19 C20 C21 C22 54.8(3) . . . . ?
C19 C24 C23 C22 -57.1(3) . . . . ?
C1 N1 C4 C3 -0.3(3) . . . . ?
C1 N1 C4 C18 -178.52(19) . . . . ?
C6 P1 C12 C13 62.41(17) . . . . ?
C6 P1 C12 C17 -171.04(16) . . . . ?
C6 P1 C5 C1 -92.84(17) . . . . ?
C6 C7 C8 C9 -54.5(3) . . . . ?
C6 C11 C10 C9 59.8(3) . . . . ?
C13 C12 C17 C16 -60.2(2) . . . . ?
C13 C14 C15 C16 53.6(3) . . . . ?
C20 C19 C24 C23 54.2(3) . . . . ?
C20 C21 C22 C23 -56.5(3) . . . . ?
C12 P1 C6 C7 40.07(18) . . . . ?
C12 P1 C6 C11 164.75(16) . . . . ?
C12 P1 C5 C1 157.59(15) . . . . ?
C12 C13 C14 C15 -54.7(3) . . . . ?
C12 C17 C16 C15 60.0(3) . . . . ?
C26 C27 C28 C29 -57.1(3) . . . . ?
C26 C25 C30 C29 56.5(2) . . . . ?
C27 C26 C25 P2 173.83(15) . . . . ?
C27 C26 C25 C30 -56.1(2) . . . . ?
C5 P1 C6 C7 -69.87(18) . . . . ?
C5 P1 C6 C11 54.81(18) . . . . ?
C5 P1 C12 C13 172.31(16) . . . . ?
C5 P1 C12 C17 -61.14(18) . . . . ?
C5 C1 C2 C3 -179.5(2) . . . . ?
C24 C19 C20 C21 -53.3(2) . . . . ?
C24 C23 C22 C21 57.9(3) . . . . ?
C7 C6 C11 C10 -58.5(3) . . . . ?
C7 C8 C9 C10 54.2(3) . . . . ?
C3 C4 C18 P2 158.4(2) . . . . ?
C18 P2 C19 C20 179.39(15) . . . . ?
C18 P2 C19 C24 53.59(18) . . . . ?
C18 P2 C25 C26 -160.14(16) . . . . ?
C18 P2 C25 C30 70.53(17) . . . . ?
C18 C4 C3 C2 177.9(2) . . . . ?
C11 C6 C7 C8 55.8(3) . . . . ?
C11 C10 C9 C8 -56.9(3) . . . . ?
C25 P2 C19 C20 -72.75(17) . . . . ?
C25 P2 C19 C24 161.45(16) . . . . ?
C25 P2 C18 C4 151.26(15) . . . . ?
C25 C26 C27 C28 56.9(2) . . . . ?
C2 C1 C5 P1 160.3(2) . . . . ?
C28 C29 C30 C25 -56.1(3) . . . . ?
C14 C13 C12 P1 -172.84(15) . . . . ?
C14 C13 C12 C17 57.1(2) . . . . ?
C14 C15 C16 C17 -56.1(3) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
C30 C29 C28 C27 56.1(3) . . . . ?
C31 C36 C35 C34 0.3(4) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C35 C36 C31 O1 -179.8(2) . . . . ?
C35 C36 C31 C32 -1.1(3) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_hpd432
_database_code_depnum_ccdc_archive 'CCDC 2204987'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H63 Fe N3 O P2'
_chemical_formula_sum            'C46 H63 Fe N3 O P2'
_chemical_formula_weight         791.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Fe'
_chemical_oxdiff_usercomment     'Ana sample'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.5389(2)
_cell_length_b                   13.3995(2)
_cell_length_c                   16.3112(3)
_cell_angle_alpha                96.9410(10)
_cell_angle_beta                 105.4270(10)
_cell_angle_gamma                108.4270(10)
_cell_volume                     2052.99(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23729
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      75.9660
_cell_measurement_theta_min      2.8910
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 7 0.0292
6 -2 0 0.0357
1 7 -7 0.0357
-6 2 0 0.0225
-3 -5 0 0.0234
4 -3 -9 0.0160
4 5 -1 0.0243
-4 3 9 0.0402

_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2055 -7.0227 7.1031 0.1825 0.7521 0.6333
6.4799 -1.8891 0.2041 0.1560 0.6556 -0.7388
1.0315 6.7727 -7.0678 -0.1624 -0.6675 -0.7267
-6.4904 1.7380 -0.0497 -0.1522 -0.6398 0.7533
-3.4945 -5.2272 0.2399 0.4726 -0.1159 0.8736
3.8290 -3.4150 -8.9829 0.9075 -0.2175 -0.3594
3.9306 4.9159 -1.1889 -0.3814 0.0941 -0.9196
-4.3092 2.7868 9.1017 -0.8566 0.2050 0.4736

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46922
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.609
_diffrn_reflns_theta_min         2.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  29.00   0.50    3.11    --  -46.75  19.00 -60.00  118
  2  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -60.00   70
  3  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -30.00   70
  4  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -90.00   70
  5  ω    -84.00 -10.00   0.50    3.11    --  -46.75 121.00  -7.00  148
  6  ω    -71.00 -15.00   0.50   12.43    --  -88.50  61.00 120.00  112
  7  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 120.00   70
  8  ω    -84.00 -15.00   0.50   12.43    --  -88.50 121.00  -7.00  138
  9  ω   -104.00 -26.00   0.50    3.11    --  -46.75 151.00 153.00  156
 10  ω     83.00 119.00   0.50    3.11    --   46.75  57.00 -30.00   72
 11  ω     98.00 178.00   0.50   12.43    --  106.69 121.00  -7.00  160
 12  ω     95.00 178.00   0.50   12.43    --  106.69 125.00-150.00  166
 13  ω     95.00 178.00   0.50   12.43    --  106.69 125.00-120.00  166
 14  ω     95.00 178.00   0.50   12.43    --  106.69 125.00 -60.00  166
 15  ω     83.00 119.00   0.50    3.11    --   46.75  57.00 120.00   72
 16  ω     77.00 165.00   0.50   12.43    --  106.69 151.00 153.00  176
 17  ω    101.00 178.00   0.50   12.43    --  106.69  77.00 150.00  154
 18  ω     92.00 178.00   0.50   12.43    --  106.69  45.00 -30.00  172
 19  ω     32.00  94.00   0.50    3.11    --   46.75-121.00 -90.00  124
 20  ω     34.00 109.00   0.50   12.43    --  106.69-121.00 -90.00  150
 21  ω     47.00 128.00   0.50   12.43    --  106.69-148.00  49.21  162
 22  ω     48.00 111.00   0.50    3.11    --   46.75-151.00 109.00  126
 23  ω     48.00 129.00   0.50   12.43    --  106.69-151.00 109.00  162
 24  ω     34.00  71.00   0.50   12.43    --  106.69 -61.00 150.00   74
 25  ω     34.00 106.00   0.50   12.43    --  106.69 -98.00  83.89  144
 26  ω     44.00 125.00   0.50   12.43    --  106.69-143.00 -36.76  162
 27  ω     34.00  71.00   0.50   12.43    --  106.69 -61.00 120.00   74
 28  ω     34.00 105.00   0.50   12.43    --  106.69 -94.00  90.00  142
 29  ω     34.00 101.00   0.50   12.43    --  106.69 -77.00 -60.00  134
 30  ω     34.00 111.00   0.50   12.43    --  106.69-125.00-120.00  154
 31  ω     34.00 101.00   0.50   12.43    --  106.69 -77.00 -90.00  134
 32  ω   -104.00 -26.00   0.50   12.43    --  -88.50 151.00 153.00  156
 33  ω   -119.00 -32.00   0.50    3.11    --  -46.75 -48.00 -85.83  174
 34  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00 -60.00   72
 35  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -52.00  16.16  176
 36  ω   -119.00 -55.00   0.50    3.11    --  -46.75-151.00 109.00  128
 37  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00 150.00   72
 38  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -52.00  97.10  176
 39  ω   -119.00 -88.00   0.50    3.11    --  -46.75-125.00 -60.00   62
 40  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -47.00-169.45  176
 41  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00-180.00   72
 42  ω   -160.00 -76.00   0.50   12.43    --  -88.50-121.00 -90.00  168
 43  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00  60.00   72
 44  ω   -119.00 -79.00   0.50    3.11    --  -46.75 -52.00 152.04   80
 45  ω   -148.00 -55.00   0.50   12.43    --  -88.50-151.00 109.00  186
 46  ω   -160.00 -91.00   0.50   12.43    --  -88.50 -61.00   0.00  138
 47  ω   -160.00 -91.00   0.50   12.43    --  -88.50 -61.00 -90.00  138
 48  ω   -160.00 -72.00   0.50   12.43    --  -88.50 -54.00 -23.84  176
 49  ω   -160.00-100.00   0.50   12.43    --  -88.50 -94.00 -30.00  120
 50  ω   -160.00-101.00   0.50   12.43    --  -88.50 -77.00 -60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009102000
_diffrn_orient_matrix_UB_12      -0.0928375000
_diffrn_orient_matrix_UB_13      -0.0661179000
_diffrn_orient_matrix_UB_21      0.0889457000
_diffrn_orient_matrix_UB_22      -0.0338430000
_diffrn_orient_matrix_UB_23      0.0749912000
_diffrn_orient_matrix_UB_31      -0.1363578000
_diffrn_orient_matrix_UB_32      -0.0754857000
_diffrn_orient_matrix_UB_33      0.0105839000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7807
_reflns_number_total             8305
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.089
_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)+(0.0607P)²+1.8231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C26(H26), C20(H20), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C27(H27A,H27B), C11(H11A,H11B), C8(H8A,H8B), C7(H7A,
 H7B), C21(H21A,H21B), C28(H28A,H28B), C31(H31A,H31B), C10(H10A,H10B), C24(H24A,
 H24B), C19(H19A,H19B), C25(H25A,H25B), C17(H17A,H17B), C23(H23A,H23B),
 C29(H29A,H29B), C13(H13A,H13B), C30(H30A,H30B), C14(H14A,H14B), C22(H22A,H22B),
  C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C33(H33), C38(H38), C39(H39), C37(H37), C40(H40), C46(H46),
 C44(H44), C34(H34), C45(H45), C41(H41), C3(H3), C2(H2), C35(H35), C36(H36)
;
_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 0.30308(3) 0.74575(3) 0.24521(2) 0.02402(10) Uani 1 1 d . . . . .
P2 P 0.23236(6) 0.58625(5) 0.28953(4) 0.02672(14) Uani 1 1 d . . . . .
P1 P 0.40439(6) 0.87388(5) 0.17723(4) 0.02772(14) Uani 1 1 d . . . . .
O1 O 0.47778(16) 0.78207(14) 0.34660(10) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.24418(19) 0.83626(16) 0.31721(12) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.11893(19) 0.71953(16) 0.16387(12) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.35339(19) 0.65532(17) 0.16625(12) 0.0285(4) Uani 1 1 d . . . . .
C43 C 0.0403(2) 0.77069(19) 0.19310(15) 0.0272(5) Uani 1 1 d . . . . .
C42 C 0.1135(2) 0.83912(19) 0.28059(15) 0.0269(5) Uani 1 1 d . . . . .
C47 C 0.0583(2) 0.6539(2) 0.08265(14) 0.0285(5) Uani 1 1 d . . . . .
H47 H 0.111890 0.618849 0.060625 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6572(2) 0.7266(2) 0.30870(16) 0.0297(5) Uani 1 1 d . . . . .
H33 H 0.612095 0.714549 0.247725 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5954(2) 0.76166(19) 0.36818(15) 0.0271(5) Uani 1 1 d . . . . .
C38 C 0.3211(2) 0.89792(19) 0.39859(14) 0.0268(5) Uani 1 1 d . . . . .
H38 H 0.411791 0.895795 0.425365 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5974(2) 0.9468(2) 0.22200(15) 0.0285(5) Uani 1 1 d . . . . .
H6 H 0.637647 0.888594 0.226920 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2732(3) 0.9634(2) 0.44390(15) 0.0314(5) Uani 1 1 d . . . . .
H39 H 0.331061 1.006708 0.500244 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2775(2) 0.5943(2) 0.40799(16) 0.0308(5) Uani 1 1 d . . . . .
H26 H 0.377562 0.646190 0.432778 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3702(2) 0.5598(2) 0.17676(16) 0.0306(5) Uani 1 1 d . . . . .
C37 C 0.6673(3) 0.7761(2) 0.45774(16) 0.0324(5) Uani 1 1 d . . . . .
H37 H 0.627632 0.797338 0.499617 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1394(3) 0.9656(2) 0.40651(16) 0.0320(5) Uani 1 1 d . . . . .
H40 H 0.103826 1.009489 0.437113 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3950(2) 0.6831(2) 0.09686(15) 0.0317(5) Uani 1 1 d . . . . .
C46 C -0.0769(3) 0.6357(2) 0.03085(15) 0.0324(5) Uani 1 1 d . . . . .
H46 H -0.114977 0.589028 -0.025457 0.039 Uiso 1 1 calc R U . . .
C44 C -0.0974(2) 0.7546(2) 0.14306(16) 0.0311(5) Uani 1 1 d . . . . .
H44 H -0.149722 0.790694 0.165245 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7835(3) 0.7098(2) 0.33891(18) 0.0350(5) Uani 1 1 d . . . . .
H34 H 0.822299 0.685414 0.297760 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0511(2) 0.4902(2) 0.22745(17) 0.0333(5) Uani 1 1 d . . . . .
H20 H 0.035675 0.500835 0.166447 0.040 Uiso 1 1 calc R U . . .
C45 C -0.1574(2) 0.6864(2) 0.06154(16) 0.0337(5) Uani 1 1 d . . . . .
H45 H -0.251386 0.674142 0.027127 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3838(3) 0.7858(2) 0.07426(15) 0.0337(5) Uani 1 1 d . . . . .
H5A H 0.290822 0.771150 0.030564 0.040 Uiso 1 1 calc R U . . .
H5B H 0.458941 0.820545 0.049921 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3128(3) 0.9671(2) 0.14384(17) 0.0363(6) Uani 1 1 d . . . . .
H18 H 0.209797 0.922813 0.126885 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8875(3) 1.1044(2) 0.29652(17) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.989113 1.115959 0.319866 0.045 Uiso 1 1 calc R U . . .
H9B H 0.879009 1.176135 0.298710 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0596(2) 0.9030(2) 0.32422(15) 0.0301(5) Uani 1 1 d . . . . .
H41 H -0.032012 0.903275 0.297286 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2810(3) 0.4927(2) 0.44026(17) 0.0361(6) Uani 1 1 d . . . . .
H27A H 0.331418 0.457809 0.410298 0.043 Uiso 1 1 calc R U . . .
H27B H 0.183443 0.440946 0.427001 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6686(3) 1.0126(2) 0.16545(16) 0.0335(5) Uani 1 1 d . . . . .
H11A H 0.647400 1.079467 0.165694 0.040 Uiso 1 1 calc R U . . .
H11B H 0.631661 0.970154 0.104515 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8108(3) 1.0464(2) 0.35382(16) 0.0355(5) Uani 1 1 d . . . . .
H8A H 0.844966 1.093943 0.412662 0.043 Uiso 1 1 calc R U . . .
H8B H 0.832930 0.980627 0.360043 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6499(3) 1.0146(2) 0.31555(16) 0.0330(5) Uani 1 1 d . . . . .
H7A H 0.602882 0.972463 0.352029 0.040 Uiso 1 1 calc R U . . .
H7B H 0.626106 1.080372 0.315297 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0616(2) 0.5216(2) 0.25610(18) 0.0362(6) Uani 1 1 d . . . . .
H21A H -0.059658 0.505612 0.314020 0.043 Uiso 1 1 calc R U . . .
H21B H -0.039199 0.600109 0.261687 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3568(3) 0.5237(3) 0.53889(18) 0.0417(6) Uani 1 1 d . . . . .
H28A H 0.358733 0.457913 0.560283 0.050 Uiso 1 1 calc R U . . .
H28B H 0.455699 0.572587 0.551399 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4228(2) 0.5267(2) 0.11342(17) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.444667 0.463364 0.105829 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1955(3) 0.6462(2) 0.45338(16) 0.0359(6) Uani 1 1 d . . . . .
H31A H 0.191625 0.711576 0.431972 0.043 Uiso 1 1 calc R U . . .
H31B H 0.097409 0.594801 0.439089 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8284(3) 1.0410(2) 0.20132(17) 0.0350(5) Uani 1 1 d . . . . .
H10A H 0.874836 1.084875 0.165468 0.042 Uiso 1 1 calc R U . . .
H10B H 0.849435 0.973975 0.197692 0.042 Uiso 1 1 calc R U . . .
C24 C -0.1300(3) 0.3096(2) 0.15053(18) 0.0411(6) Uani 1 1 d . . . . .
H24A H -0.128766 0.326432 0.093229 0.049 Uiso 1 1 calc R U . . .
H24B H -0.153062 0.230901 0.144339 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4380(3) 0.6049(2) 0.06229(16) 0.0378(6) Uani 1 1 d . . . . .
H2 H 0.471168 0.603934 0.013569 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3473(2) 0.5217(2) 0.25586(16) 0.0319(5) Uani 1 1 d . . . . .
H19A H 0.438512 0.543038 0.303162 0.038 Uiso 1 1 calc R U . . .
H19B H 0.301109 0.442145 0.242071 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8542(3) 0.7275(2) 0.42669(19) 0.0402(6) Uani 1 1 d . . . . .
H35 H 0.941867 0.717700 0.446046 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7941(3) 0.7600(2) 0.48623(18) 0.0390(6) Uani 1 1 d . . . . .
H36 H 0.840289 0.771370 0.546991 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0171(3) 0.3701(2) 0.2183(2) 0.0425(6) Uani 1 1 d . . . . .
H25A H 0.018375 0.350996 0.275165 0.051 Uiso 1 1 calc R U . . .
H25B H 0.088698 0.349350 0.199221 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3396(3) 1.0593(2) 0.21935(18) 0.0412(6) Uani 1 1 d . . . . .
H17A H 0.326800 1.029790 0.270615 0.049 Uiso 1 1 calc R U . . .
H17B H 0.438263 1.110602 0.235997 0.049 Uiso 1 1 calc R U . . .
C23 C -0.2440(3) 0.3402(3) 0.1764(2) 0.0451(7) Uani 1 1 d . . . . .
H23A H -0.336142 0.302728 0.129765 0.054 Uiso 1 1 calc R U . . .
H23B H -0.252361 0.316563 0.230561 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2833(3) 0.5792(3) 0.58677(18) 0.0443(6) Uani 1 1 d . . . . .
H29A H 0.188456 0.527129 0.580058 0.053 Uiso 1 1 calc R U . . .
H29B H 0.338228 0.602379 0.649766 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3308(3) 1.0122(3) 0.06402(18) 0.0430(6) Uani 1 1 d . . . . .
H13A H 0.311072 0.952339 0.014857 0.052 Uiso 1 1 calc R U . . .
H13B H 0.429588 1.062123 0.077822 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2680(3) 0.6767(3) 0.55259(18) 0.0446(7) Uani 1 1 d . . . . .
H30A H 0.362622 0.733468 0.567111 0.054 Uiso 1 1 calc R U . . .
H30B H 0.211632 0.706144 0.581282 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2299(4) 1.0724(3) 0.0374(2) 0.0540(8) Uani 1 1 d . . . . .
H14A H 0.246163 1.103999 -0.012443 0.065 Uiso 1 1 calc R U . . .
H14B H 0.131108 1.020665 0.018073 0.065 Uiso 1 1 calc R U . . .
C22 C -0.2089(3) 0.4604(3) 0.1909(2) 0.0482(7) Uani 1 1 d . . . . .
H22A H -0.279291 0.479118 0.212962 0.058 Uiso 1 1 calc R U . . .
H22B H -0.214032 0.482501 0.134686 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2509(4) 1.1621(3) 0.1127(2) 0.0628(10) Uani 1 1 d . . . . .
H15A H 0.345414 1.218900 0.126891 0.075 Uiso 1 1 calc R U . . .
H15B H 0.179124 1.195204 0.094694 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2383(4) 1.1188(3) 0.1933(2) 0.0570(9) Uani 1 1 d . . . . .
H16A H 0.140067 1.068896 0.181413 0.068 Uiso 1 1 calc R U . . .
H16B H 0.259660 1.179422 0.242277 0.068 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 2.3019(7) . ?
Fe1 P1 2.2910(7) . ?
Fe1 O1 1.9952(16) . ?
Fe1 N2 1.9378(19) . ?
Fe1 N3 1.9331(19) . ?
Fe1 N1 1.9495(19) . ?
P2 C26 1.844(2) . ?
P2 C20 1.853(2) . ?
P2 C19 1.848(2) . ?
P1 C6 1.846(2) . ?
P1 C5 1.851(2) . ?
P1 C18 1.853(3) . ?
O1 C32 1.320(3) . ?
N2 C42 1.363(3) . ?
N2 C38 1.357(3) . ?
N3 C43 1.369(3) . ?
N3 C47 1.360(3) . ?
N1 C4 1.371(3) . ?
N1 C1 1.369(3) . ?
C43 C42 1.457(3) . ?
C43 C44 1.396(3) . ?
C42 C41 1.391(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.416(3) . ?
C33 C34 1.389(3) . ?
C32 C37 1.413(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(3) . ?
C6 H6 1.0000 . ?
C6 C11 1.529(3) . ?
C6 C7 1.536(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.525(4) . ?
C26 C31 1.541(3) . ?
C4 C3 1.386(3) . ?
C4 C19 1.494(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(3) . ?
C1 C5 1.498(4) . ?
C1 C2 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.539(3) . ?
C20 C25 1.513(4) . ?
C45 H45 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C17 1.533(4) . ?
C18 C13 1.532(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.521(4) . ?
C9 C10 1.534(4) . ?
C41 H41 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.536(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(4) . ?
C24 C23 1.527(4) . ?
C2 H2 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.528(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.507(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 161.55(3) . . ?
O1 Fe1 P2 83.75(5) . . ?
O1 Fe1 P1 95.03(5) . . ?
N2 Fe1 P2 101.18(6) . . ?
N2 Fe1 P1 97.16(6) . . ?
N2 Fe1 O1 87.54(7) . . ?
N2 Fe1 N1 176.32(8) . . ?
N3 Fe1 P2 94.61(6) . . ?
N3 Fe1 P1 89.99(6) . . ?
N3 Fe1 O1 168.82(7) . . ?
N3 Fe1 N2 81.91(8) . . ?
N3 Fe1 N1 94.65(8) . . ?
N1 Fe1 P2 80.35(6) . . ?
N1 Fe1 P1 81.47(6) . . ?
N1 Fe1 O1 95.97(7) . . ?
C26 P2 Fe1 117.18(8) . . ?
C26 P2 C20 112.77(12) . . ?
C26 P2 C19 104.16(11) . . ?
C20 P2 Fe1 115.96(9) . . ?
C19 P2 Fe1 100.22(9) . . ?
C19 P2 C20 103.81(11) . . ?
C6 P1 Fe1 117.88(8) . . ?
C6 P1 C5 102.53(11) . . ?
C6 P1 C18 110.72(12) . . ?
C5 P1 Fe1 99.82(9) . . ?
C5 P1 C18 105.41(12) . . ?
C18 P1 Fe1 117.64(8) . . ?
C32 O1 Fe1 139.98(15) . . ?
C42 N2 Fe1 115.80(15) . . ?
C38 N2 Fe1 126.46(15) . . ?
C38 N2 C42 117.72(19) . . ?
C43 N3 Fe1 115.68(15) . . ?
C47 N3 Fe1 127.18(15) . . ?
C47 N3 C43 117.11(19) . . ?
C4 N1 Fe1 125.96(16) . . ?
C1 N1 Fe1 125.41(18) . . ?
C1 N1 C4 108.2(2) . . ?
N3 C43 C42 113.32(19) . . ?
N3 C43 C44 121.8(2) . . ?
C44 C43 C42 124.9(2) . . ?
N2 C42 C43 113.26(19) . . ?
N2 C42 C41 121.8(2) . . ?
C41 C42 C43 125.0(2) . . ?
N3 C47 H47 118.4 . . ?
N3 C47 C46 123.1(2) . . ?
C46 C47 H47 118.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
O1 C32 C33 125.4(2) . . ?
O1 C32 C37 118.1(2) . . ?
C37 C32 C33 116.6(2) . . ?
N2 C38 H38 118.7 . . ?
N2 C38 C39 122.7(2) . . ?
C39 C38 H38 118.7 . . ?
P1 C6 H6 104.5 . . ?
C11 C6 P1 117.43(16) . . ?
C11 C6 H6 104.5 . . ?
C11 C6 C7 109.7(2) . . ?
C7 C6 P1 114.58(16) . . ?
C7 C6 H6 104.5 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(2) . . ?
C40 C39 H39 120.3 . . ?
P2 C26 H26 104.3 . . ?
C27 C26 P2 117.91(18) . . ?
C27 C26 H26 104.3 . . ?
C27 C26 C31 109.3(2) . . ?
C31 C26 P2 114.94(17) . . ?
C31 C26 H26 104.3 . . ?
N1 C4 C3 108.7(2) . . ?
N1 C4 C19 116.8(2) . . ?
C3 C4 C19 134.0(2) . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.8(2) . . ?
C36 C37 H37 119.1 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(2) . . ?
C41 C40 H40 120.7 . . ?
N1 C1 C5 116.4(2) . . ?
N1 C1 C2 109.2(2) . . ?
C2 C1 C5 134.4(2) . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.5(2) . . ?
C45 C46 H46 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(2) . . ?
C35 C34 H34 119.0 . . ?
P2 C20 H20 104.6 . . ?
C21 C20 P2 111.95(17) . . ?
C21 C20 H20 104.6 . . ?
C25 C20 P2 119.92(18) . . ?
C25 C20 H20 104.6 . . ?
C25 C20 C21 109.6(2) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 C46 118.3(2) . . ?
C44 C45 H45 120.8 . . ?
P1 C5 H5A 110.5 . . ?
P1 C5 H5B 110.5 . . ?
C1 C5 P1 106.25(16) . . ?
C1 C5 H5A 110.5 . . ?
C1 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
P1 C18 H18 105.0 . . ?
C17 C18 P1 113.18(18) . . ?
C17 C18 H18 105.0 . . ?
C13 C18 P1 117.71(18) . . ?
C13 C18 H18 105.0 . . ?
C13 C18 C17 109.7(2) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(2) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C26 C27 C28 109.0(2) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C6 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C6 C11 C10 109.4(2) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C9 C8 C7 111.8(2) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C6 C7 C8 109.55(19) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.5(2) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 C26 110.1(2) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 111.9(2) . . ?
C1 C2 C3 106.7(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
P2 C19 H19A 110.4 . . ?
P2 C19 H19B 110.4 . . ?
C4 C19 P2 106.44(16) . . ?
C4 C19 H19A 110.4 . . ?
C4 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(2) . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C20 C25 C24 108.8(2) . . ?
C20 C25 H25A 109.9 . . ?
C20 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 C18 110.8(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 C24 110.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.0(2) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C18 C13 H13A 109.6 . . ?
C18 C13 H13B 109.6 . . ?
C18 C13 C14 110.4(2) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 C31 110.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 C21 111.1(2) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

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 C26 C27 -158.52(15) . . . . ?
Fe1 P2 C26 C31 70.3(2) . . . . ?
Fe1 P2 C20 C21 -79.2(2) . . . . ?
Fe1 P2 C20 C25 150.30(19) . . . . ?
Fe1 P2 C19 C4 -31.31(17) . . . . ?
Fe1 P1 C6 C11 166.41(16) . . . . ?
Fe1 P1 C6 C7 -62.7(2) . . . . ?
Fe1 P1 C5 C1 -32.46(16) . . . . ?
Fe1 P1 C18 C17 79.7(2) . . . . ?
Fe1 P1 C18 C13 -150.61(19) . . . . ?
Fe1 O1 C32 C33 22.0(4) . . . . ?
Fe1 O1 C32 C37 -158.33(19) . . . . ?
Fe1 N2 C42 C43 1.1(3) . . . . ?
Fe1 N2 C42 C41 -178.33(18) . . . . ?
Fe1 N2 C38 C39 177.30(18) . . . . ?
Fe1 N3 C43 C42 1.8(3) . . . . ?
Fe1 N3 C43 C44 -176.56(19) . . . . ?
Fe1 N3 C47 C46 176.49(19) . . . . ?
Fe1 N1 C4 C3 -172.63(16) . . . . ?
Fe1 N1 C4 C19 0.3(3) . . . . ?
Fe1 N1 C1 C5 -7.7(3) . . . . ?
Fe1 N1 C1 C2 172.98(16) . . . . ?
P2 C26 C27 C28 165.30(17) . . . . ?
P2 C26 C31 C30 -164.61(19) . . . . ?
P2 C20 C21 C22 165.7(2) . . . . ?
P2 C20 C25 C24 -169.49(18) . . . . ?
P1 C6 C11 C10 -164.91(18) . . . . ?
P1 C6 C7 C8 165.21(18) . . . . ?
P1 C18 C17 C16 -167.9(2) . . . . ?
P1 C18 C13 C14 170.9(2) . . . . ?
O1 C32 C37 C36 -177.8(2) . . . . ?
N2 C42 C41 C40 0.2(4) . . . . ?
N2 C38 C39 C40 1.5(4) . . . . ?
N3 C43 C42 N2 -1.9(3) . . . . ?
N3 C43 C42 C41 177.5(2) . . . . ?
N3 C43 C44 C45 -0.6(4) . . . . ?
N3 C47 C46 C45 0.2(4) . . . . ?
N1 C4 C3 C2 -0.3(3) . . . . ?
N1 C4 C19 P2 23.3(2) . . . . ?
N1 C1 C5 P1 28.4(2) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C43 N3 C47 C46 -1.4(4) . . . . ?
C43 C42 C41 C40 -179.1(2) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C42 N2 C38 C39 -1.1(3) . . . . ?
C42 C43 C44 C45 -178.8(2) . . . . ?
C47 N3 C43 C42 179.9(2) . . . . ?
C47 N3 C43 C44 1.5(3) . . . . ?
C47 C46 C45 C44 0.9(4) . . . . ?
C33 C32 C37 C36 1.9(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C37 C36 C35 -0.8(4) . . . . ?
C38 N2 C42 C43 179.6(2) . . . . ?
C38 N2 C42 C41 0.2(3) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C6 P1 C5 C1 89.18(17) . . . . ?
C6 P1 C18 C17 -60.0(2) . . . . ?
C6 P1 C18 C13 69.7(2) . . . . ?
C6 C11 C10 C9 -58.0(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C26 P2 C20 C21 59.9(2) . . . . ?
C26 P2 C20 C25 -70.6(2) . . . . ?
C26 P2 C19 C4 -152.92(16) . . . . ?
C26 C27 C28 C29 58.6(3) . . . . ?
C26 C31 C30 C29 -56.0(3) . . . . ?
C4 N1 C1 C5 179.68(19) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C1 N1 C4 C3 -0.1(3) . . . . ?
C1 N1 C4 C19 172.8(2) . . . . ?
C44 C43 C42 N2 176.5(2) . . . . ?
C44 C43 C42 C41 -4.2(4) . . . . ?
C34 C33 C32 O1 178.6(2) . . . . ?
C34 C33 C32 C37 -1.1(4) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C20 P2 C26 C27 63.0(2) . . . . ?
C20 P2 C26 C31 -68.3(2) . . . . ?
C20 P2 C19 C4 88.85(18) . . . . ?
C20 C21 C22 C23 55.7(3) . . . . ?
C5 P1 C6 C11 58.0(2) . . . . ?
C5 P1 C6 C7 -171.07(19) . . . . ?
C5 P1 C18 C17 -170.14(19) . . . . ?
C5 P1 C18 C13 -40.5(2) . . . . ?
C5 C1 C2 C3 -179.7(3) . . . . ?
C18 P1 C6 C11 -54.0(2) . . . . ?
C18 P1 C6 C7 76.9(2) . . . . ?
C18 P1 C5 C1 -154.89(16) . . . . ?
C18 C17 C16 C15 -57.1(4) . . . . ?
C18 C13 C14 C15 56.3(4) . . . . ?
C9 C8 C7 C6 55.3(3) . . . . ?
C27 C26 C31 C30 60.2(3) . . . . ?
C27 C28 C29 C30 -55.2(3) . . . . ?
C11 C6 C7 C8 -60.2(3) . . . . ?
C8 C9 C10 C11 53.6(3) . . . . ?
C7 C6 C11 C10 62.0(3) . . . . ?
C21 C20 C25 C24 59.0(3) . . . . ?
C28 C29 C30 C31 53.6(3) . . . . ?
C3 C4 C19 P2 -166.1(2) . . . . ?
C31 C26 C27 C28 -61.0(3) . . . . ?
C10 C9 C8 C7 -52.4(3) . . . . ?
C24 C23 C22 C21 -53.8(3) . . . . ?
C2 C1 C5 P1 -152.5(2) . . . . ?
C19 P2 C26 C27 -48.9(2) . . . . ?
C19 P2 C26 C31 179.86(19) . . . . ?
C19 P2 C20 C21 171.98(19) . . . . ?
C19 P2 C20 C25 41.5(2) . . . . ?
C19 C4 C3 C2 -171.4(3) . . . . ?
C25 C20 C21 C22 -58.7(3) . . . . ?
C25 C24 C23 C22 56.1(3) . . . . ?
C17 C18 C13 C14 -57.8(3) . . . . ?
C23 C24 C25 C20 -58.7(3) . . . . ?
C13 C18 C17 C16 58.5(3) . . . . ?
C13 C14 C15 C16 -54.5(4) . . . . ?
C14 C15 C16 C17 54.7(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_hpd066a
_database_code_depnum_ccdc_archive 'CCDC 2204990'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H136 B2 Fe2 N2 O4 P4, C7 H15'
_chemical_formula_sum            'C95 H151 B2 Fe2 N2 O4 P4'
_chemical_formula_weight         1642.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1B1N2P2C20h20
_chemical_oxdiff_usercomment     'Ana sample'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7870(3)
_cell_length_b                   23.7592(7)
_cell_length_c                   17.1342(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.741(3)
_cell_angle_gamma                90
_cell_volume                     4595.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13557
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      74.8580
_cell_measurement_theta_min      2.7730
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1778
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 10 0.0191
3 12 4 0.0019
-1 -9 -8 0.0167
-1 -8 10 0.0234
7 -7 -3 0.0344
-5 9 -2 0.0151

_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.1124 -5.2015 10.3441 -0.0421 -0.1825 0.9823
2.9817 12.0480 3.9552 0.9723 -0.2337 -0.0089
-0.7829 -9.2049 -8.1522 -0.8733 0.2108 -0.4392
-0.9714 -7.5371 9.5941 -0.1153 -0.4728 0.8736
6.8520 -6.8590 -2.8234 -0.2147 -0.8959 -0.3890
-5.1137 9.3348 -2.4478 0.2324 0.9658 -0.1151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   1.00   0.50   18.90    --  -46.37 107.00  72.00  164
  2  ω    -51.00 -16.00   0.50   75.90    --  -88.50  45.00  30.00   70
  3  ω    -81.00 -15.00   0.50   75.90    --  -88.50 107.00  72.00  132
  4  ω    -45.00 -19.00   0.50   75.90    --  -88.50  45.00-120.00   52
  5  ω    -51.00 -26.00   0.50   75.90    --  -88.50  45.00-150.00   50
  6  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00  30.00   70
  7  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 120.00   70
  8  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 150.00   70
  9  ω   -160.00 -91.00   0.50   75.90    --  -88.50 -61.00  90.00  138
 10  ω   -160.00 -83.00   0.50   75.90    --  -88.50-107.00 -25.00  154
 11  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 -90.00   70
 12  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-150.00   62
 13  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-180.00   62
 14  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-120.00   62
 15  ω   -142.00-116.00   0.50   75.90    --  -88.50 -77.00-150.00   52
 16  ω     20.00  85.00   0.50   18.90    --   46.37-107.00 -25.00  130
 17  ω     34.00 108.00   0.50   75.90    --  106.69-107.00 -25.00  148
 18  ω     81.00 107.00   0.50   75.90    --  106.69-125.00  60.00   52
 19  ω     39.00  71.00   0.50   75.90    --  106.69 -61.00 150.00   64
 20  ω     44.00  70.00   0.50   75.90    --  106.69 -61.00 120.00   52
 21  ω     34.00  71.00   0.50   75.90    --  106.69 -61.00  30.00   74
 22  ω     43.00 101.00   0.50   75.90    --  106.69 -77.00  30.00  116
 23  ω     53.00  91.00   0.50   75.90    --  106.69 -77.00 -90.00   76
 24  ω     34.00  59.00   0.50   75.90    --  106.69 -61.00-180.00   50
 25  ω     42.00  71.00   0.50   75.90    --  106.69 -61.00-120.00   58
 26  ω     36.00  82.00   0.50   75.90    --  106.69 -77.00 -30.00   92
 27  ω     37.00  69.00   0.50   75.90    --  106.69-125.00  60.00   64
 28  ω     83.00 118.00   0.50   18.90    --   46.37  57.00 -90.00   70
 29  ω    105.00 178.00   0.50   75.90    --  106.69 107.00  72.00  146
 30  ω     83.00 118.00   0.50   18.90    --   46.37  57.00 150.00   70
 31  ω     83.00 118.00   0.50   18.90    --   46.37  57.00  60.00   70
 32  ω     91.00 172.00   0.50   75.90    --  106.69  61.00 120.00  162
 33  ω     93.00 174.00   0.50   75.90    --  106.69  45.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0421553000
_diffrn_orient_matrix_UB_12      0.0578827000
_diffrn_orient_matrix_UB_13      0.0377191000
_diffrn_orient_matrix_UB_21      -0.1231703000
_diffrn_orient_matrix_UB_22      0.0249268000
_diffrn_orient_matrix_UB_23      -0.0421735000
_diffrn_orient_matrix_UB_31      -0.0410837000
_diffrn_orient_matrix_UB_32      -0.0151827000
_diffrn_orient_matrix_UB_33      0.0749657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6978
_reflns_number_total             8663
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.099
_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)+(0.0100P)²+12.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1418
_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. Others
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C23(H23), C2(H2), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C20(H20A,H20B), C9(H9A,H9B), C19(H19A,H19B), C21(H21A,H21B),
 C18(H18A,H18B), C27(H27A,H27B), C3(H3A,H3B), C26(H26A,H26B), C17(H17A,H17B),
 C24(H24A,H24B), C25(H25A,H25B), C16(H16A,H16B), C7(H7A,H7B), C5(H5A,H5B),
 C6(H6A,H6B), C34(H34A,H34B), C4(H4A,H4B), C33(H33A,H33B), C30(H30A,H30B),
 C32(H32A,H32B), C31(H31A,H31B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C40(H40), C39(H39), C13(H13), C37(H37), C42(H42), C38(H38), C12(H12)
3.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C48(H48A,H48B,
 H48C), C55(H55A,H55B,H55C)
;
_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 0.64073(5) 0.32921(2) 0.33578(3) 0.02532(14) Uani 1 1 d . . . . .
P8 P 0.45517(8) 0.29240(4) 0.31577(5) 0.0268(2) Uani 1 1 d . . . . .
P22 P 0.83890(8) 0.34235(4) 0.39553(5) 0.0282(2) Uani 1 1 d . . . . .
O44 O 0.5796(3) 0.42774(11) 0.31917(15) 0.0376(6) Uani 1 1 d . . . . .
O47 O 0.5322(3) 0.49240(12) 0.21664(16) 0.0446(7) Uani 1 1 d . . . . .
N10 N 0.6380(3) 0.32934(13) 0.44844(17) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.7307(3) 0.34455(16) 0.5156(2) 0.0307(8) Uani 1 1 d . . . . .
C15 C 0.3256(3) 0.32148(16) 0.2382(2) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.334571 0.363256 0.243919 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6389(3) 0.34129(16) 0.2211(2) 0.0283(8) Uani 1 1 d . . . . .
C35 C 0.6791(3) 0.29876(16) 0.1715(2) 0.0285(8) Uani 1 1 d . . . . .
C23 C 0.9294(3) 0.27756(17) 0.4100(2) 0.0314(8) Uani 1 1 d . . . . .
H23 H 1.011514 0.287947 0.442713 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8856(3) 0.23262(17) 0.4573(2) 0.0344(9) Uani 1 1 d . . . . .
H28A H 0.802389 0.223124 0.428159 0.041 Uiso 1 1 calc R U . . .
H28B H 0.887564 0.247562 0.511651 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4505(3) 0.21469(17) 0.3044(2) 0.0328(8) Uani 1 1 d . . . . .
H2 H 0.433372 0.206794 0.244822 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5404(3) 0.31949(16) 0.4761(2) 0.0304(8) Uani 1 1 d . . . . .
C36 C 0.7639(3) 0.31266(18) 0.1314(2) 0.0337(8) Uani 1 1 d . . . . .
H36 H 0.793786 0.349995 0.134880 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6378(3) 0.24373(17) 0.1635(2) 0.0338(9) Uani 1 1 d . . . . .
H40 H 0.580600 0.232991 0.189990 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6772(3) 0.20395(18) 0.1183(2) 0.0364(9) Uani 1 1 d . . . . .
H39 H 0.645836 0.166857 0.113247 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6930(3) 0.34329(18) 0.5837(2) 0.0365(9) Uani 1 1 d . . . . .
H13 H 0.739413 0.351603 0.637673 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5334(4) 0.47661(17) 0.3526(2) 0.0350(9) Uani 1 1 d . . . . .
C37 C 0.8047(3) 0.27272(19) 0.0866(2) 0.0381(9) Uani 1 1 d . . . . .
H37 H 0.862242 0.283043 0.060174 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6052(3) 0.39307(17) 0.1876(2) 0.0338(9) Uani 1 1 d . . . . .
H42 H 0.603478 0.400398 0.132710 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3284(3) 0.30869(18) 0.1506(2) 0.0351(9) Uani 1 1 d . . . . .
H20A H 0.408341 0.316840 0.145445 0.042 Uiso 1 1 calc R U . . .
H20B H 0.311355 0.268314 0.138383 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4253(3) 0.30594(18) 0.4141(2) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.369647 0.337882 0.408610 0.039 Uiso 1 1 calc R U . . .
H9B H 0.389091 0.272315 0.431259 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2363(4) 0.3447(2) 0.0897(2) 0.0403(10) Uani 1 1 d . . . . .
H19A H 0.257066 0.384961 0.099449 0.048 Uiso 1 1 calc R U . . .
H19B H 0.237137 0.335321 0.033574 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8442(3) 0.36233(17) 0.5009(2) 0.0327(8) Uani 1 1 d . . . . .
H21A H 0.911920 0.343554 0.540196 0.039 Uiso 1 1 calc R U . . .
H21B H 0.854532 0.403550 0.507992 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7627(3) 0.21830(19) 0.0803(2) 0.0399(10) Uani 1 1 d . . . . .
H38 H 0.791691 0.190957 0.050427 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5710(4) 0.32721(18) 0.5592(2) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.521045 0.322740 0.593443 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1127(4) 0.3345(2) 0.0981(2) 0.0421(10) Uani 1 1 d . . . . .
H18A H 0.055675 0.359983 0.060674 0.051 Uiso 1 1 calc R U . . .
H18B H 0.088424 0.295297 0.082263 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9609(4) 0.17955(18) 0.4679(2) 0.0415(10) Uani 1 1 d . . . . .
H27A H 1.042369 0.188167 0.501847 0.050 Uiso 1 1 calc R U . . .
H27B H 0.927510 0.150620 0.496559 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5738(3) 0.19066(18) 0.3455(2) 0.0387(9) Uani 1 1 d . . . . .
H3A H 0.632534 0.210592 0.324262 0.046 Uiso 1 1 calc R U . . .
H3B H 0.594258 0.197961 0.404818 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9652(4) 0.15660(19) 0.3862(3) 0.0469(11) Uani 1 1 d . . . . .
H26A H 1.017171 0.123042 0.394910 0.056 Uiso 1 1 calc R U . . .
H26B H 0.884743 0.144950 0.353958 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1091(4) 0.3448(2) 0.1851(2) 0.0467(11) Uani 1 1 d . . . . .
H17A H 0.029331 0.335264 0.189397 0.056 Uiso 1 1 calc R U . . .
H17B H 0.123750 0.385128 0.198609 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9372(4) 0.25399(18) 0.3282(2) 0.0398(10) Uani 1 1 d . . . . .
H24A H 0.856411 0.245644 0.292915 0.048 Uiso 1 1 calc R U . . .
H24B H 0.972457 0.282778 0.300470 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0118(4) 0.2007(2) 0.3397(3) 0.0490(11) Uani 1 1 d . . . . .
H25A H 1.010855 0.185461 0.285686 0.059 Uiso 1 1 calc R U . . .
H25B H 1.094849 0.209794 0.369726 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2022(3) 0.3092(2) 0.2461(2) 0.0411(10) Uani 1 1 d . . . . .
H16A H 0.200263 0.317817 0.302215 0.049 Uiso 1 1 calc R U . . .
H16B H 0.183786 0.268731 0.235677 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9354(4) 0.39298(18) 0.3626(2) 0.0399(9) Uani 1 1 d . . . . .
H29 H 0.947180 0.377216 0.311356 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3581(4) 0.18176(18) 0.3337(3) 0.0455(10) Uani 1 1 d . . . . .
H7A H 0.370356 0.189253 0.392439 0.055 Uiso 1 1 calc R U . . .
H7B H 0.277707 0.195031 0.303761 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5332(4) 0.52356(19) 0.2902(3) 0.0438(10) Uani 1 1 d . . . . .
C5 C 0.4900(4) 0.09594(19) 0.3600(3) 0.0487(11) Uani 1 1 d . . . . .
H5A H 0.492234 0.055698 0.345526 0.058 Uiso 1 1 calc R U . . .
H5B H 0.508638 0.098661 0.420026 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3664(4) 0.1193(2) 0.3208(3) 0.0515(12) Uani 1 1 d . . . . .
H6A H 0.343766 0.111519 0.261503 0.062 Uiso 1 1 calc R U . . .
H6B H 0.309300 0.099613 0.343719 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0603(4) 0.3990(2) 0.4231(3) 0.0503(12) Uani 1 1 d . . . . .
H34A H 1.053285 0.413017 0.475862 0.060 Uiso 1 1 calc R U . . .
H34B H 1.098668 0.361500 0.432556 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4141(4) 0.4606(2) 0.3592(3) 0.0524(12) Uani 1 1 d . . . . .
H50A H 0.361877 0.451474 0.304943 0.079 Uiso 1 1 calc R U . . .
H50B H 0.380549 0.492189 0.382024 0.079 Uiso 1 1 calc R U . . .
H50C H 0.421503 0.427794 0.394876 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5830(4) 0.12815(19) 0.3318(3) 0.0492(11) Uani 1 1 d . . . . .
H4A H 0.662979 0.114731 0.362251 0.059 Uiso 1 1 calc R U . . .
H4B H 0.571452 0.120883 0.273124 0.059 Uiso 1 1 calc R U . . .
B43 B 0.5706(4) 0.4389(2) 0.2384(3) 0.0342(10) Uani 1 1 d . . . . .
C33 C 1.1378(4) 0.4392(2) 0.3914(3) 0.0554(12) Uani 1 1 d . . . . .
H33A H 1.214565 0.444248 0.433666 0.066 Uiso 1 1 calc R U . . .
H33B H 1.153861 0.422627 0.342641 0.066 Uiso 1 1 calc R U . . .
C49 C 0.6153(4) 0.4873(2) 0.4379(3) 0.0508(11) Uani 1 1 d . . . . .
H49A H 0.614140 0.454603 0.472553 0.076 Uiso 1 1 calc R U . . .
H49B H 0.588197 0.520665 0.461095 0.076 Uiso 1 1 calc R U . . .
H49C H 0.696137 0.493534 0.435029 0.076 Uiso 1 1 calc R U . . .
C51 C 0.4279(5) 0.5617(2) 0.2707(3) 0.0559(12) Uani 1 1 d . . . . .
H51A H 0.433982 0.588963 0.229184 0.084 Uiso 1 1 calc R U . . .
H51B H 0.425174 0.581765 0.320123 0.084 Uiso 1 1 calc R U . . .
H51C H 0.355499 0.539397 0.250055 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8801(4) 0.4495(2) 0.3406(3) 0.0567(13) Uani 1 1 d . . . . .
H30A H 0.865948 0.466847 0.389563 0.068 Uiso 1 1 calc R U . . .
H30B H 0.802369 0.444949 0.299179 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6443(4) 0.5607(2) 0.3121(3) 0.0618(14) Uani 1 1 d . . . . .
H48A H 0.715043 0.536749 0.325669 0.093 Uiso 1 1 calc R U . . .
H48B H 0.644852 0.584299 0.359067 0.093 Uiso 1 1 calc R U . . .
H48C H 0.644036 0.584646 0.265508 0.093 Uiso 1 1 calc R U . . .
C32 C 1.0794(5) 0.4951(2) 0.3699(4) 0.0700(16) Uani 1 1 d . . . . .
H32A H 1.130112 0.519564 0.347257 0.084 Uiso 1 1 calc R U . . .
H32B H 1.070193 0.513250 0.419703 0.084 Uiso 1 1 calc R U . . .
C31 C 0.9576(5) 0.4887(2) 0.3073(4) 0.0713(17) Uani 1 1 d . . . . .
H31A H 0.919208 0.526064 0.295310 0.086 Uiso 1 1 calc R U . . .
H31B H 0.966963 0.473153 0.255902 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5631(6) 0.5103(3) 0.0171(3) 0.081(2) Uani 1 1 d . . . . .
H52A H 0.568945 0.548875 -0.003105 0.097 Uiso 1 1 calc R U . . .
H52B H 0.582362 0.512144 0.077231 0.097 Uiso 1 1 calc R U . . .
C53 C 0.6534(6) 0.4735(3) -0.0052(3) 0.082(2) Uani 1 1 d . . . . .
H53A H 0.639690 0.474892 -0.064976 0.098 Uiso 1 1 calc R U . . .
H53B H 0.642097 0.434043 0.009697 0.098 Uiso 1 1 calc R U . . .
C54 C 0.7806(7) 0.4911(3) 0.0369(5) 0.102(3) Uani 1 1 d . . . . .
H54A H 0.792766 0.530291 0.021265 0.122 Uiso 1 1 calc R U . . .
H54B H 0.794473 0.490144 0.096673 0.122 Uiso 1 1 calc R U . . .
C55 C 0.8533(10) 0.4596(5) 0.0181(7) 0.066(3) Uani 0.5 1 d . . P . .
H55A H 0.830123 0.420253 0.021576 0.099 Uiso 0.5 1 calc R U P . .
H55B H 0.932363 0.465826 0.055755 0.099 Uiso 0.5 1 calc R U P . .
H55C H 0.854419 0.467901 -0.037657 0.099 Uiso 0.5 1 calc R U P . .


_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 P8 2.2879(10) . ?
Fe1 P22 2.2857(10) . ?
Fe1 N10 1.940(3) . ?
Fe1 C41 1.979(3) . ?
P8 C15 1.846(4) . ?
P8 C2 1.856(4) . ?
P8 C9 1.845(3) . ?
P22 C23 1.848(4) . ?
P22 C21 1.850(4) . ?
P22 C29 1.852(4) . ?
O44 C45 1.467(4) . ?
O44 B43 1.384(5) . ?
O47 C46 1.459(5) . ?
O47 B43 1.365(5) . ?
N10 C14 1.387(4) . ?
N10 C11 1.385(4) . ?
C14 C13 1.362(5) . ?
C14 C21 1.493(5) . ?
C15 H15 1.0000 . ?
C15 C20 1.542(5) . ?
C15 C16 1.526(5) . ?
C41 C35 1.483(5) . ?
C41 C42 1.368(5) . ?
C35 C36 1.406(5) . ?
C35 C40 1.388(5) . ?
C23 H23 1.0000 . ?
C23 C28 1.518(5) . ?
C23 C24 1.537(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.523(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.532(5) . ?
C2 C7 1.538(5) . ?
C11 C9 1.497(5) . ?
C11 C12 1.376(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.428(5) . ?
C45 C46 1.544(6) . ?
C45 C50 1.491(6) . ?
C45 C49 1.523(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C42 H42 0.9500 . ?
C42 B43 1.521(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.531(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.524(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.522(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.512(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.534(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C34 1.544(6) . ?
C29 C30 1.494(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.508(6) . ?
C46 C51 1.495(6) . ?
C46 C48 1.533(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(6) . ?
C5 C4 1.524(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.525(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.492(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.533(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C52 C52 1.514(12) 3_665 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.523(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.248(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
P22 Fe1 P8 158.26(4) . . ?
N10 Fe1 P8 81.99(9) . . ?
N10 Fe1 P22 82.05(9) . . ?
N10 Fe1 C41 171.45(15) . . ?
C41 Fe1 P8 99.80(11) . . ?
C41 Fe1 P22 98.17(10) . . ?
C15 P8 Fe1 121.47(12) . . ?
C15 P8 C2 107.67(17) . . ?
C2 P8 Fe1 113.23(12) . . ?
C9 P8 Fe1 102.82(12) . . ?
C9 P8 C15 104.83(17) . . ?
C9 P8 C2 105.15(17) . . ?
C23 P22 Fe1 114.96(13) . . ?
C23 P22 C21 103.09(17) . . ?
C23 P22 C29 101.59(18) . . ?
C21 P22 Fe1 102.43(12) . . ?
C21 P22 C29 106.23(18) . . ?
C29 P22 Fe1 126.18(14) . . ?
B43 O44 C45 108.1(3) . . ?
B43 O47 C46 108.5(3) . . ?
C14 N10 Fe1 126.3(2) . . ?
C11 N10 Fe1 126.4(2) . . ?
C11 N10 C14 107.0(3) . . ?
N10 C14 C21 117.6(3) . . ?
C13 C14 N10 109.4(3) . . ?
C13 C14 C21 132.9(3) . . ?
P8 C15 H15 105.0 . . ?
C20 C15 P8 112.4(2) . . ?
C20 C15 H15 105.0 . . ?
C16 C15 P8 118.5(3) . . ?
C16 C15 H15 105.0 . . ?
C16 C15 C20 109.7(3) . . ?
C35 C41 Fe1 123.8(3) . . ?
C42 C41 Fe1 117.8(3) . . ?
C42 C41 C35 118.2(3) . . ?
C36 C35 C41 120.6(3) . . ?
C40 C35 C41 122.5(3) . . ?
C40 C35 C36 116.8(3) . . ?
P22 C23 H23 107.3 . . ?
C28 C23 P22 112.7(2) . . ?
C28 C23 H23 107.3 . . ?
C28 C23 C24 110.5(3) . . ?
C24 C23 P22 111.4(3) . . ?
C24 C23 H23 107.3 . . ?
C23 C28 H28A 109.3 . . ?
C23 C28 H28B 109.3 . . ?
C23 C28 C27 111.7(3) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
P8 C2 H2 106.5 . . ?
C3 C2 P8 109.1(3) . . ?
C3 C2 H2 106.5 . . ?
C3 C2 C7 109.2(3) . . ?
C7 C2 P8 118.3(3) . . ?
C7 C2 H2 106.5 . . ?
N10 C11 C9 117.7(3) . . ?
C12 C11 N10 109.6(3) . . ?
C12 C11 C9 132.6(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C40 H40 118.9 . . ?
C39 C40 C35 122.3(3) . . ?
C39 C40 H40 118.9 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C14 C13 H13 126.2 . . ?
C14 C13 C12 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
O44 C45 C46 103.2(3) . . ?
O44 C45 C50 107.0(3) . . ?
O44 C45 C49 107.6(3) . . ?
C50 C45 C46 115.0(4) . . ?
C50 C45 C49 108.7(4) . . ?
C49 C45 C46 114.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 B43 119.7(3) . . ?
B43 C42 H42 120.1 . . ?
C15 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 C15 110.1(3) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
P8 C9 H9A 110.0 . . ?
P8 C9 H9B 110.0 . . ?
C11 C9 P8 108.3(2) . . ?
C11 C9 H9A 110.0 . . ?
C11 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 110.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
P22 C21 H21A 110.1 . . ?
P22 C21 H21B 110.1 . . ?
C14 C21 P22 108.2(2) . . ?
C14 C21 H21A 110.1 . . ?
C14 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C11 C12 C13 106.4(3) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 C19 111.4(3) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 C28 111.2(3) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.3(4) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C27 110.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 C16 111.3(3) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.7(3) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C26 C25 C24 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C15 C16 C17 110.3(3) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
P22 C29 H29 106.1 . . ?
C34 C29 P22 113.9(3) . . ?
C34 C29 H29 106.1 . . ?
C30 C29 P22 113.5(3) . . ?
C30 C29 H29 106.1 . . ?
C30 C29 C34 110.4(4) . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C2 111.7(4) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
O47 C46 C45 103.3(3) . . ?
O47 C46 C51 108.4(4) . . ?
O47 C46 C48 107.2(4) . . ?
C51 C46 C45 115.3(4) . . ?
C51 C46 C48 107.6(4) . . ?
C48 C46 C45 114.5(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C6 C5 C4 111.1(4) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C7 C6 C5 112.9(4) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C29 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 C29 111.8(4) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C4 C5 110.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O44 B43 C42 118.7(4) . . ?
O47 B43 O44 112.0(3) . . ?
O47 B43 C42 129.3(4) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 C34 111.4(4) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C33 C32 C31 111.0(4) . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C30 C31 C32 109.8(5) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C52 C52 H52A 108.8 3_665 . ?
C52 C52 H52B 108.8 3_665 . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C52 113.7(6) . 3_665 ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C52 C53 C54 112.9(5) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C53 111.6(8) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 P8 C15 C20 70.3(3) . . . . ?
Fe1 P8 C15 C16 -160.1(3) . . . . ?
Fe1 P8 C2 C3 23.7(3) . . . . ?
Fe1 P8 C2 C7 149.2(3) . . . . ?
Fe1 P8 C9 C11 -16.1(3) . . . . ?
Fe1 P22 C23 C28 -54.9(3) . . . . ?
Fe1 P22 C23 C24 69.9(3) . . . . ?
Fe1 P22 C21 C14 18.4(3) . . . . ?
Fe1 P22 C29 C34 170.6(3) . . . . ?
Fe1 P22 C29 C30 43.0(4) . . . . ?
Fe1 N10 C14 C13 175.5(3) . . . . ?
Fe1 N10 C14 C21 -0.4(5) . . . . ?
Fe1 N10 C11 C9 1.6(5) . . . . ?
Fe1 N10 C11 C12 -175.6(3) . . . . ?
Fe1 C41 C35 C36 -127.0(3) . . . . ?
Fe1 C41 C35 C40 51.6(5) . . . . ?
Fe1 C41 C42 B43 -0.1(5) . . . . ?
P8 C15 C20 C19 -166.9(3) . . . . ?
P8 C15 C16 C17 170.5(3) . . . . ?
P8 C2 C3 C4 -173.7(3) . . . . ?
P8 C2 C7 C6 -179.6(3) . . . . ?
P22 C23 C28 C27 179.6(3) . . . . ?
P22 C23 C24 C25 179.9(3) . . . . ?
P22 C29 C34 C33 177.6(3) . . . . ?
P22 C29 C30 C31 -175.4(4) . . . . ?
O44 C45 C46 O47 21.8(4) . . . . ?
O44 C45 C46 C51 139.9(4) . . . . ?
O44 C45 C46 C48 -94.4(4) . . . . ?
N10 C14 C13 C12 -0.6(5) . . . . ?
N10 C14 C21 P22 -13.5(4) . . . . ?
N10 C11 C9 P8 11.2(4) . . . . ?
N10 C11 C12 C13 0.8(5) . . . . ?
C14 N10 C11 C9 176.1(3) . . . . ?
C14 N10 C11 C12 -1.1(4) . . . . ?
C14 C13 C12 C11 -0.1(5) . . . . ?
C15 P8 C2 C3 160.8(2) . . . . ?
C15 P8 C2 C7 -73.7(3) . . . . ?
C15 P8 C9 C11 -144.0(3) . . . . ?
C15 C20 C19 C18 -57.4(5) . . . . ?
C41 C35 C36 C37 178.1(3) . . . . ?
C41 C35 C40 C39 -178.8(4) . . . . ?
C41 C42 B43 O44 3.1(6) . . . . ?
C41 C42 B43 O47 -178.4(4) . . . . ?
C35 C41 C42 B43 -176.3(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C40 C39 C38 1.3(6) . . . . ?
C23 P22 C21 C14 -101.3(3) . . . . ?
C23 P22 C29 C34 -56.3(4) . . . . ?
C23 P22 C29 C30 176.1(3) . . . . ?
C23 C28 C27 C26 -56.3(5) . . . . ?
C23 C24 C25 C26 55.7(5) . . . . ?
C28 C23 C24 C25 -54.0(4) . . . . ?
C28 C27 C26 C25 57.0(5) . . . . ?
C2 P8 C15 C20 -62.6(3) . . . . ?
C2 P8 C15 C16 67.1(3) . . . . ?
C2 P8 C9 C11 102.6(3) . . . . ?
C2 C3 C4 C5 -56.0(5) . . . . ?
C2 C7 C6 C5 55.0(5) . . . . ?
C11 N10 C14 C13 1.1(4) . . . . ?
C11 N10 C14 C21 -174.8(3) . . . . ?
C36 C35 C40 C39 -0.1(5) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C40 C35 C36 C37 -0.6(5) . . . . ?
C40 C39 C38 C37 -1.7(6) . . . . ?
C13 C14 C21 P22 171.8(4) . . . . ?
C45 O44 B43 O47 5.2(5) . . . . ?
C45 O44 B43 C42 -176.0(3) . . . . ?
C42 C41 C35 C36 49.0(5) . . . . ?
C42 C41 C35 C40 -132.4(4) . . . . ?
C20 C15 C16 C17 -58.6(5) . . . . ?
C20 C19 C18 C17 55.5(5) . . . . ?
C9 P8 C15 C20 -174.2(3) . . . . ?
C9 P8 C15 C16 -44.5(3) . . . . ?
C9 P8 C2 C3 -87.8(3) . . . . ?
C9 P8 C2 C7 37.7(3) . . . . ?
C9 C11 C12 C13 -175.9(4) . . . . ?
C19 C18 C17 C16 -55.1(5) . . . . ?
C21 P22 C23 C28 55.7(3) . . . . ?
C21 P22 C23 C24 -179.5(3) . . . . ?
C21 P22 C29 C34 51.2(4) . . . . ?
C21 P22 C29 C30 -76.4(4) . . . . ?
C21 C14 C13 C12 174.4(4) . . . . ?
C12 C11 C9 P8 -172.4(4) . . . . ?
C18 C17 C16 C15 56.9(5) . . . . ?
C27 C26 C25 C24 -56.8(5) . . . . ?
C3 C2 C7 C6 -54.2(5) . . . . ?
C24 C23 C28 C27 54.2(4) . . . . ?
C16 C15 C20 C19 59.1(4) . . . . ?
C29 P22 C23 C28 165.6(3) . . . . ?
C29 P22 C23 C24 -69.6(3) . . . . ?
C29 P22 C21 C14 152.3(3) . . . . ?
C29 C34 C33 C32 54.5(6) . . . . ?
C29 C30 C31 C32 -57.4(6) . . . . ?
C7 C2 C3 C4 55.6(4) . . . . ?
C46 O47 B43 O44 9.9(5) . . . . ?
C46 O47 B43 C42 -168.7(4) . . . . ?
C6 C5 C4 C3 53.5(5) . . . . ?
C34 C29 C30 C31 55.2(6) . . . . ?
C34 C33 C32 C31 -56.5(6) . . . . ?
C50 C45 C46 O47 -94.3(4) . . . . ?
C50 C45 C46 C51 23.7(5) . . . . ?
C50 C45 C46 C48 149.4(4) . . . . ?
C4 C5 C6 C7 -54.1(5) . . . . ?
B43 O44 C45 C46 -16.9(4) . . . . ?
B43 O44 C45 C50 104.8(4) . . . . ?
B43 O44 C45 C49 -138.6(4) . . . . ?
B43 O47 C46 C45 -19.7(4) . . . . ?
B43 O47 C46 C51 -142.6(4) . . . . ?
B43 O47 C46 C48 101.6(4) . . . . ?
C33 C32 C31 C30 57.4(6) . . . . ?
C49 C45 C46 O47 138.6(3) . . . . ?
C49 C45 C46 C51 -103.4(5) . . . . ?
C49 C45 C46 C48 22.3(5) . . . . ?
C30 C29 C34 C33 -53.3(5) . . . . ?
C52 C52 C53 C54 -173.9(6) 3_665 . . . ?
C52 C53 C54 C55 179.2(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.478
####################################################################### 
# 
# 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_hpd433
_database_code_depnum_ccdc_archive 'CCDC 2204993'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_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         'C52 H72 B Fe N O2 P2'
_chemical_formula_sum            'C52 H72 B Fe N O2 P2'
_chemical_formula_weight         871.70
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P B'
_chemical_oxdiff_usercomment     'Ana borane sample'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.58760(10)
_cell_length_b                   10.63030(10)
_cell_length_c                   10.87050(10)
_cell_angle_alpha                106.5400(10)
_cell_angle_beta                 91.6510(10)
_cell_angle_gamma                95.6260(10)
_cell_volume                     1165.13(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18521
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      76.3020
_cell_measurement_theta_min      4.1950
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 5 0.1079
-1 -3 -5 0.0487
-4 4 -5 0.0598
1 3 5 0.0693
-1 -6 5 0.0701
-6 -2 3 0.0789
-3 6 -4 0.0444
6 2 -3 0.0489

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.119
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0646 -3.5075 5.3088 0.3385 -0.2573 0.9051
-0.6472 -2.8246 -5.2163 -0.7922 0.6084 -0.0474
-4.1826 3.9787 -4.9854 -0.2677 0.2028 -0.9419
0.7134 2.7393 5.2662 0.7915 -0.6079 0.0629
-0.6754 -5.9904 4.9298 0.4278 0.5541 0.7141
-6.2382 -1.7433 2.5138 0.5901 0.7691 -0.2456
-2.7511 5.9438 -4.2805 -0.1608 -0.2056 -0.9653
5.8364 2.4638 -3.0204 -0.6043 -0.7871 0.1234

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22425
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.568
_diffrn_reflns_theta_min         4.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  69.00   0.50    0.05    --   46.87 -74.00  -0.00  188
  2  ω     34.00  96.00   0.50    0.05    --   46.87-125.00 -30.00  124
  3  ω     34.00  93.00   0.50    0.18    --  106.69 -74.00  -0.00  118
  4  ω     34.00 106.00   0.50    0.18    --  106.69 -97.00 -93.14  144
  5  ω     34.00 111.00   0.50    0.18    --  106.69-125.00 -90.00  154
  6  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 -30.00  142
  7  ω     34.00 111.00   0.50    0.18    --  106.69-125.00  90.00  154
  8  ω     34.00 111.00   0.50    0.18    --  106.69-125.00 150.00  154
  9  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 150.00   74
 10  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 150.00  142
 11  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00  60.00   74
 12  ω     34.00 109.00   0.50    0.18    --  106.69-118.00  63.92  150
 13  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 -90.00   74
 14  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 -60.00   74
 15  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00-120.00  142
 16  ω     32.00 120.00   0.50    0.05    --   46.87  52.00  68.21  176
 17  ω     84.00 178.00   0.50    0.18    --  106.69  74.00 127.00  188
 18  ω     95.00 178.00   0.50    0.18    --  106.69 125.00 120.00  166
 19  ω     95.00 178.00   0.50    0.18    --  106.69 125.00 150.00  166
 20  ω    101.00 178.00   0.50    0.18    --  106.69  77.00-120.00  154
 21  ω     91.00 178.00   0.50    0.18    --  106.69  61.00-150.00  174
 22  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 120.00  142
 23  ω     32.00  80.00   0.50    0.05    --   46.87  51.00 -32.09   96
 24  ω     31.00 120.00   0.50    0.05    --   46.87  55.00-112.52  178
 25  ω     25.00 120.00   0.50    0.05    --   46.87  74.00 127.00  190
 26  ω    -30.00  29.00   0.50    0.05    --  -46.87  19.00 120.00  118
 27  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00  90.00   70
 28  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 120.00   70
 29  ω    -69.00  26.00   0.50    0.05    --  -46.87  74.00 127.00  190
 30  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -30.00   70
 31  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -90.00   70
 32  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00-150.00   70
 33  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -60.00   70
 34  ω    -93.00 -15.00   0.50    0.18    --  -88.50  74.00 127.00  156
 35  ω   -120.00 -24.00   0.50    0.05    --  -46.87 -74.00  -0.00  192
 36  ω   -120.00 -88.00   0.50    0.05    --  -46.87-125.00 -30.00   64
 37  ω   -160.00 -66.00   0.50    0.18    --  -88.50 -74.00  -0.00  188
 38  ω   -160.00 -91.00   0.50    0.18    --  -88.50 -61.00 150.00  138
 39  ω   -160.00-100.00   0.50    0.18    --  -88.50 -94.00 150.00  120
 40  ω   -160.00-101.00   0.50    0.18    --  -88.50 -77.00  60.00  118
 41  ω   -160.00-101.00   0.50    0.18    --  -88.50 -77.00 120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531062000
_diffrn_orient_matrix_UB_12      0.0449507000
_diffrn_orient_matrix_UB_13      0.1341188000
_diffrn_orient_matrix_UB_21      -0.1079884000
_diffrn_orient_matrix_UB_22      -0.1143343000
_diffrn_orient_matrix_UB_23      -0.0413276000
_diffrn_orient_matrix_UB_31      0.0834950000
_diffrn_orient_matrix_UB_32      -0.0896998000
_diffrn_orient_matrix_UB_33      0.0473010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                7228
_reflns_number_total             7375
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.047
_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)+(0.0573P)²+0.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0873
_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.a Ternary CH refined with riding coordinates:
 C6(H6), C19(H19), C12(H12), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B), C18(H18A,H18B), C26(H26A,
 H26B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C11(H11A,H11B),
 C21(H21A,H21B), C13(H13A,H13B), C27(H27A,H27B), C23(H23A,H23B), C7(H7A,H7B),
 C14(H14A,H14B), C10(H10A,H10B), C29(H29A,H29B), C5(H5A,H5B), C30(H30A,H30B),
 C22(H22A,H22B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C43(H43), C42(H42), C44(H44), C46(H46), C45(H45), C40(H40), C2(H2), C38(H38),
 C3(H3), C36(H36), C37(H37), C39(H39)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C49(H49A,H49B,
 H49C)
;
_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
Fe2 Fe 0.57795(3) 0.42864(3) 0.37525(3) 0.01252(11) Uani 1 1 d . . . . .
P1 P 0.59249(7) 0.27978(6) 0.48837(6) 0.01383(15) Uani 1 1 d . . . . .
P2 P 0.62219(7) 0.55017(7) 0.23593(6) 0.01473(15) Uani 1 1 d . . . . .
O1 O 0.3605(2) 0.3497(2) 0.3087(2) 0.0176(4) Uani 1 1 d . . . . .
O2 O 0.1627(2) 0.4084(2) 0.3620(2) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.6463(2) 0.2926(2) 0.2429(2) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.6057(3) 0.8887(3) 0.7460(3) 0.0206(6) Uani 1 1 d . . . . .
H43 H 0.576414 0.972754 0.779272 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3347(3) 0.3211(3) 0.7764(3) 0.0216(6) Uani 1 1 d . . . . .
H16A H 0.265095 0.347761 0.729835 0.026 Uiso 1 1 calc R U . . .
H16B H 0.341948 0.378674 0.866158 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6547(3) 0.1640(3) 0.2448(3) 0.0161(5) Uani 1 1 d . . . . .
C42 C 0.5296(3) 0.7898(3) 0.6550(3) 0.0175(6) Uani 1 1 d . . . . .
H42 H 0.449411 0.807326 0.626092 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4594(3) 0.3393(3) 0.7129(3) 0.0177(6) Uani 1 1 d . . . . .
H17A H 0.530601 0.321705 0.764411 0.021 Uiso 1 1 calc R U . . .
H17B H 0.475432 0.431523 0.709490 0.021 Uiso 1 1 calc R U . . .
C44 C 0.7237(3) 0.8667(3) 0.7890(3) 0.0216(6) Uani 1 1 d . . . . .
H44 H 0.774373 0.934551 0.852348 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1468(3) 0.7230(3) 0.8001(3) 0.0200(6) Uani 1 1 d . . . . .
C34 C 0.2215(3) 0.6604(3) 0.6959(3) 0.0203(6) Uani 1 1 d . . . . .
C6 C 0.7334(3) 0.3038(3) 0.6012(3) 0.0166(5) Uani 1 1 d . . . . .
H6 H 0.726826 0.387139 0.671216 0.020 Uiso 1 1 calc R U . . .
C31 C 0.4923(3) 0.5554(3) 0.5081(3) 0.0147(6) Uani 1 1 d . . . . .
C19 C 0.7711(3) 0.6657(3) 0.2771(3) 0.0184(6) Uani 1 1 d . . . . .
H19 H 0.801611 0.679068 0.195032 0.022 Uiso 1 1 calc R U . . .
C46 C 0.6908(3) 0.6453(3) 0.6470(3) 0.0188(6) Uani 1 1 d . . . . .
H46 H 0.721794 0.562463 0.611818 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7674(3) 0.7442(3) 0.7385(3) 0.0228(6) Uani 1 1 d . . . . .
H45 H 0.848609 0.728079 0.766102 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3025(3) 0.1770(3) 0.7754(3) 0.0239(6) Uani 1 1 d . . . . .
H15A H 0.368172 0.152907 0.828679 0.029 Uiso 1 1 calc R U . . .
H15B H 0.219732 0.167242 0.813730 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6666(3) 0.4251(3) 0.0902(3) 0.0202(6) Uani 1 1 d . . . . .
H18A H 0.601360 0.411522 0.019143 0.024 Uiso 1 1 calc R U . . .
H18B H 0.749085 0.456246 0.062227 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4308(3) 0.7259(3) 0.2634(3) 0.0201(6) Uani 1 1 d . . . . .
H26A H 0.393335 0.680794 0.324016 0.024 Uiso 1 1 calc R U . . .
H26B H 0.490163 0.802460 0.313401 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6764(3) 0.2982(3) 0.1218(3) 0.0164(6) Uani 1 1 d . . . . .
C33 C 0.2875(3) 0.6100(3) 0.6114(3) 0.0170(6) Uani 1 1 d . . . . .
C24 C 0.7584(3) 0.8022(3) 0.3690(3) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.725940 0.792510 0.450704 0.027 Uiso 1 1 calc R U . . .
H24B H 0.696654 0.846420 0.330531 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4526(3) 0.2442(3) 0.5757(3) 0.0156(5) Uani 1 1 d . . . . .
H12 H 0.378237 0.265771 0.529722 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3764(3) 0.8356(3) 0.0932(3) 0.0237(6) Uani 1 1 d . . . . .
H28A H 0.433686 0.916887 0.135145 0.028 Uiso 1 1 calc R U . . .
H28B H 0.304604 0.860466 0.048027 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8728(3) 0.5997(3) 0.3321(3) 0.0231(6) Uani 1 1 d . . . . .
H20A H 0.843464 0.582080 0.411813 0.028 Uiso 1 1 calc R U . . .
H20B H 0.883451 0.513857 0.269407 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7482(3) 0.1954(3) 0.6666(3) 0.0203(6) Uani 1 1 d . . . . .
H11A H 0.672039 0.183858 0.714671 0.024 Uiso 1 1 calc R U . . .
H11B H 0.755259 0.110763 0.600498 0.024 Uiso 1 1 calc R U . . .
C40 C 0.1183(3) 0.8525(3) 0.8181(3) 0.0232(6) Uani 1 1 d . . . . .
H40 H 0.147430 0.899692 0.760214 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0013(3) 0.6846(3) 0.3619(4) 0.0281(7) Uani 1 1 d . . . . .
H21A H 1.061664 0.640895 0.402666 0.034 Uiso 1 1 calc R U . . .
H21B H 1.036173 0.693464 0.280871 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5042(3) 0.6300(3) 0.1649(3) 0.0176(6) Uani 1 1 d . . . . .
H25 H 0.438709 0.556546 0.117566 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6901(3) 0.0906(3) 0.1278(3) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.703011 -0.000145 0.104113 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4202(3) 0.0996(3) 0.5745(3) 0.0191(6) Uani 1 1 d . . . . .
H13A H 0.411898 0.041920 0.484744 0.023 Uiso 1 1 calc R U . . .
H13B H 0.489752 0.072322 0.620603 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3253(3) 0.7742(3) 0.1955(3) 0.0231(6) Uani 1 1 d . . . . .
H27A H 0.260565 0.698939 0.154679 0.028 Uiso 1 1 calc R U . . .
H27B H 0.283530 0.840476 0.259876 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5700(3) 0.6641(3) 0.6055(3) 0.0154(5) Uani 1 1 d . . . . .
C38 C 0.0030(3) 0.8451(4) 1.0043(3) 0.0292(8) Uani 1 1 d . . . . .
H38 H -0.045645 0.886640 1.073367 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7039(3) 0.1771(3) 0.0487(3) 0.0208(6) Uani 1 1 d . . . . .
H3 H 0.727510 0.154987 -0.037841 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3608(3) 0.5395(3) 0.5102(3) 0.0149(5) Uani 1 1 d . . . . .
C23 C 0.8873(3) 0.8872(3) 0.3963(4) 0.0278(7) Uani 1 1 d . . . . .
H23A H 0.916273 0.902704 0.315503 0.033 Uiso 1 1 calc R U . . .
H23B H 0.877569 0.974041 0.457761 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2696(3) 0.2473(3) 0.2222(3) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.8537(3) 0.3279(3) 0.5312(3) 0.0197(6) Uani 1 1 d . . . . .
H7A H 0.865437 0.246631 0.462309 0.024 Uiso 1 1 calc R U . . .
H7B H 0.843623 0.399112 0.490772 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1019(3) 0.6558(3) 0.8861(3) 0.0236(6) Uani 1 1 d . . . . .
H36 H 0.120633 0.567900 0.875824 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0229(3) 0.2311(4) 0.2190(3) 0.0287(7) Uani 1 1 d . . . . .
H52A H 0.021225 0.185941 0.286099 0.043 Uiso 1 1 calc R U . . .
H52B H 0.013698 0.165377 0.134289 0.043 Uiso 1 1 calc R U . . .
H52C H -0.047217 0.286135 0.228266 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2959(3) 0.0840(3) 0.6393(3) 0.0233(6) Uani 1 1 d . . . . .
H14A H 0.225144 0.102899 0.588092 0.028 Uiso 1 1 calc R U . . .
H14B H 0.278333 -0.008337 0.642078 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0298(3) 0.7166(4) 0.9870(3) 0.0301(8) Uani 1 1 d . . . . .
H37 H -0.001203 0.669516 1.044180 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0480(3) 0.9127(3) 0.9198(3) 0.0270(7) Uani 1 1 d . . . . .
H39 H 0.030497 1.001147 0.931608 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8668(3) 0.2315(4) 0.7591(3) 0.0266(7) Uani 1 1 d . . . . .
H10A H 0.854662 0.309997 0.831103 0.032 Uiso 1 1 calc R U . . .
H10B H 0.877819 0.157543 0.795469 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4491(3) 0.7393(3) -0.0048(3) 0.0254(7) Uani 1 1 d . . . . .
H29A H 0.389589 0.662322 -0.053524 0.031 Uiso 1 1 calc R U . . .
H29B H 0.485341 0.783653 -0.066560 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6165(3) 0.1263(3) 0.3621(3) 0.0190(6) Uani 1 1 d . . . . .
H5A H 0.683768 0.081346 0.391792 0.023 Uiso 1 1 calc R U . . .
H5B H 0.536899 0.065275 0.342584 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5560(3) 0.6922(3) 0.0623(3) 0.0223(6) Uani 1 1 d . . . . .
H30A H 0.620254 0.767885 0.103318 0.027 Uiso 1 1 calc R U . . .
H30B H 0.598133 0.626304 -0.002138 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9874(3) 0.8215(4) 0.4518(4) 0.0305(7) Uani 1 1 d . . . . .
H22A H 0.962591 0.813461 0.536619 0.037 Uiso 1 1 calc R U . . .
H22B H 1.070092 0.877118 0.464611 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1481(3) 0.3171(3) 0.2319(3) 0.0247(7) Uani 1 1 d . . . . .
C8 C 0.9705(3) 0.3667(4) 0.6249(4) 0.0292(7) Uani 1 1 d . . . . .
H8A H 0.961871 0.451799 0.689598 0.035 Uiso 1 1 calc R U . . .
H8B H 1.047224 0.378552 0.577571 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9863(3) 0.2608(4) 0.6929(4) 0.0324(8) Uani 1 1 d . . . . .
H9A H 1.005569 0.178736 0.629205 0.039 Uiso 1 1 calc R U . . .
H9B H 1.058984 0.291118 0.757471 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2902(3) 0.4325(3) 0.3954(3) 0.0160(6) Uani 1 1 d . . . . .
C51 C 0.1428(4) 0.3988(4) 0.1359(3) 0.0302(7) Uani 1 1 d . . . . .
H51A H 0.074887 0.456381 0.156825 0.045 Uiso 1 1 calc R U . . .
H51B H 0.125874 0.339268 0.048531 0.045 Uiso 1 1 calc R U . . .
H51C H 0.224439 0.452848 0.141171 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2541(4) 0.1306(3) 0.2811(3) 0.0290(7) Uani 1 1 d . . . . .
H50A H 0.337823 0.103833 0.295704 0.044 Uiso 1 1 calc R U . . .
H50B H 0.200913 0.056145 0.221758 0.044 Uiso 1 1 calc R U . . .
H50C H 0.213596 0.158051 0.362983 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3254(3) 0.2024(4) 0.0945(3) 0.0290(7) Uani 1 1 d . . . . .
H49A H 0.348767 0.278712 0.062991 0.043 Uiso 1 1 calc R U . . .
H49B H 0.262775 0.139824 0.033289 0.043 Uiso 1 1 calc R U . . .
H49C H 0.401345 0.159061 0.103258 0.043 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
Fe2 P1 2.2770(7) . ?
Fe2 P2 2.2843(7) . ?
Fe2 O1 2.389(2) . ?
Fe2 N1 1.940(2) . ?
Fe2 C31 1.982(3) . ?
P1 C6 1.853(3) . ?
P1 C12 1.847(3) . ?
P1 C5 1.854(3) . ?
P2 C19 1.860(3) . ?
P2 C18 1.862(3) . ?
P2 C25 1.845(3) . ?
O1 C47 1.468(3) . ?
O1 B1 1.383(4) . ?
O2 C48 1.463(4) . ?
O2 B1 1.367(4) . ?
N1 C1 1.385(4) . ?
N1 C4 1.380(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(4) . ?
C43 C44 1.386(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 C15 1.533(4) . ?
C1 C2 1.374(4) . ?
C1 C5 1.496(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.406(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C12 1.540(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C35 C34 1.442(4) . ?
C35 C40 1.399(5) . ?
C35 C36 1.396(4) . ?
C34 C33 1.204(5) . ?
C6 H6 1.0000 . ?
C6 C11 1.535(4) . ?
C6 C7 1.539(4) . ?
C31 C41 1.484(4) . ?
C31 C32 1.388(4) . ?
C19 H19 1.0000 . ?
C19 C24 1.531(4) . ?
C19 C20 1.536(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(4) . ?
C46 C41 1.395(4) . ?
C45 H45 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.524(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C4 1.496(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.540(4) . ?
C26 C27 1.528(4) . ?
C4 C3 1.371(4) . ?
C33 C32 1.438(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.533(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.538(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.528(4) . ?
C28 C29 1.535(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.532(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(5) . ?
C25 H25 1.0000 . ?
C25 C30 1.538(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.384(6) . ?
C38 C39 1.385(5) . ?
C3 H3 0.9500 . ?
C32 B1 1.543(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.524(5) . ?
C47 C48 1.538(5) . ?
C47 C50 1.547(5) . ?
C47 C49 1.494(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C48 1.514(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.523(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C48 C51 1.540(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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 Fe2 P2 161.26(3) . . ?
P1 Fe2 O1 92.18(6) . . ?
P2 Fe2 O1 99.75(6) . . ?
N1 Fe2 P1 82.14(7) . . ?
N1 Fe2 P2 82.48(7) . . ?
N1 Fe2 O1 94.95(9) . . ?
N1 Fe2 C31 174.25(12) . . ?
C31 Fe2 P1 95.75(8) . . ?
C31 Fe2 P2 100.53(8) . . ?
C31 Fe2 O1 79.75(10) . . ?
C6 P1 Fe2 117.74(9) . . ?
C6 P1 C5 102.93(14) . . ?
C12 P1 Fe2 117.19(10) . . ?
C12 P1 C6 106.56(13) . . ?
C12 P1 C5 108.04(13) . . ?
C5 P1 Fe2 102.98(10) . . ?
C19 P2 Fe2 115.34(10) . . ?
C19 P2 C18 101.01(14) . . ?
C18 P2 Fe2 102.99(10) . . ?
C25 P2 Fe2 124.82(10) . . ?
C25 P2 C19 107.65(13) . . ?
C25 P2 C18 100.91(14) . . ?
C47 O1 Fe2 147.33(19) . . ?
B1 O1 Fe2 105.53(17) . . ?
B1 O1 C47 106.9(2) . . ?
B1 O2 C48 106.8(2) . . ?
C1 N1 Fe2 125.86(19) . . ?
C4 N1 Fe2 126.7(2) . . ?
C4 N1 C1 106.7(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C15 111.0(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
N1 C1 C5 118.3(2) . . ?
C2 C1 N1 109.7(3) . . ?
C2 C1 C5 131.7(3) . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C12 110.1(2) . . ?
H17A C17 H17B 108.2 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C40 C35 C34 120.9(3) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 C40 118.5(3) . . ?
C33 C34 C35 177.8(3) . . ?
P1 C6 H6 106.7 . . ?
C11 C6 P1 117.0(2) . . ?
C11 C6 H6 106.7 . . ?
C11 C6 C7 110.3(2) . . ?
C7 C6 P1 108.8(2) . . ?
C7 C6 H6 106.7 . . ?
C41 C31 Fe2 119.4(2) . . ?
C32 C31 Fe2 119.5(2) . . ?
C32 C31 C41 121.0(3) . . ?
P2 C19 H19 107.3 . . ?
C24 C19 P2 115.6(2) . . ?
C24 C19 H19 107.3 . . ?
C24 C19 C20 110.0(2) . . ?
C20 C19 P2 108.8(2) . . ?
C20 C19 H19 107.3 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C41 122.2(3) . . ?
C41 C46 H46 118.9 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C16 111.3(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
P2 C18 H18A 109.9 . . ?
P2 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C4 C18 P2 108.7(2) . . ?
C4 C18 H18A 109.9 . . ?
C4 C18 H18B 109.9 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 C25 110.6(3) . . ?
N1 C4 C18 118.0(3) . . ?
C3 C4 N1 110.1(3) . . ?
C3 C4 C18 131.8(3) . . ?
C34 C33 C32 175.3(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 C23 110.6(3) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
P1 C12 H12 105.5 . . ?
C17 C12 P1 111.10(19) . . ?
C17 C12 H12 105.5 . . ?
C13 C12 P1 116.4(2) . . ?
C13 C12 C17 111.8(2) . . ?
C13 C12 H12 105.5 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.3(3) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.6(3) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C6 110.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C25 H25 105.1 . . ?
C26 C25 P2 114.7(2) . . ?
C26 C25 H25 105.1 . . ?
C30 C25 P2 114.1(2) . . ?
C30 C25 C26 111.6(2) . . ?
C30 C25 H25 105.1 . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 110.1(2) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 C26 111.9(3) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C42 C41 C31 122.6(3) . . ?
C46 C41 C42 117.4(3) . . ?
C46 C41 C31 119.9(3) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C31 C32 C33 125.6(3) . . ?
C31 C32 B1 115.9(2) . . ?
C33 C32 B1 118.5(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 111.7(3) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
O1 C47 C48 101.8(2) . . ?
O1 C47 C50 106.7(3) . . ?
O1 C47 C49 108.5(3) . . ?
C48 C47 C50 111.2(3) . . ?
C49 C47 C48 118.9(3) . . ?
C49 C47 C50 108.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 C11 112.1(3) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 110.9(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
P1 C5 H5A 110.2 . . ?
P1 C5 H5B 110.2 . . ?
C1 C5 P1 107.7(2) . . ?
C1 C5 H5A 110.2 . . ?
C1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 C25 111.0(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 C21 110.8(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O2 C48 C47 103.0(2) . . ?
O2 C48 C52 108.2(3) . . ?
O2 C48 C51 108.2(3) . . ?
C47 C48 C51 111.7(3) . . ?
C52 C48 C47 116.8(3) . . ?
C52 C48 C51 108.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C10 C9 C8 111.5(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O1 B1 C32 118.8(3) . . ?
O2 B1 O1 112.5(2) . . ?
O2 B1 C32 128.7(3) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
Fe2 P1 C6 C11 -174.19(18) . . . . ?
Fe2 P1 C6 C7 -48.4(2) . . . . ?
Fe2 P1 C12 C17 -89.5(2) . . . . ?
Fe2 P1 C12 C13 140.96(19) . . . . ?
Fe2 P1 C5 C1 16.1(2) . . . . ?
Fe2 P2 C19 C24 -86.8(2) . . . . ?
Fe2 P2 C19 C20 37.5(2) . . . . ?
Fe2 P2 C18 C4 -8.2(2) . . . . ?
Fe2 P2 C25 C26 56.3(2) . . . . ?
Fe2 P2 C25 C30 -173.29(17) . . . . ?
Fe2 O1 C47 C48 -162.2(3) . . . . ?
Fe2 O1 C47 C50 81.2(4) . . . . ?
Fe2 O1 C47 C49 -36.0(5) . . . . ?
Fe2 O1 B1 O2 173.5(2) . . . . ?
Fe2 O1 B1 C32 -4.3(3) . . . . ?
Fe2 N1 C1 C2 171.1(2) . . . . ?
Fe2 N1 C1 C5 -4.3(4) . . . . ?
Fe2 N1 C4 C18 5.5(4) . . . . ?
Fe2 N1 C4 C3 -170.9(2) . . . . ?
Fe2 C31 C41 C42 145.3(2) . . . . ?
Fe2 C31 C41 C46 -31.8(3) . . . . ?
Fe2 C31 C32 C33 169.6(2) . . . . ?
Fe2 C31 C32 B1 -7.8(3) . . . . ?
P1 C6 C11 C10 -178.5(2) . . . . ?
P1 C6 C7 C8 172.3(2) . . . . ?
P1 C12 C13 C14 -174.6(2) . . . . ?
P2 C19 C24 C23 179.4(2) . . . . ?
P2 C19 C20 C21 176.8(2) . . . . ?
P2 C18 C4 N1 3.3(3) . . . . ?
P2 C18 C4 C3 178.8(3) . . . . ?
P2 C25 C30 C29 172.2(2) . . . . ?
O1 C47 C48 O2 -29.4(3) . . . . ?
O1 C47 C48 C52 -147.7(3) . . . . ?
O1 C47 C48 C51 86.5(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C1 C5 P1 -9.7(3) . . . . ?
N1 C4 C3 C2 0.1(4) . . . . ?
C43 C42 C41 C31 -179.9(3) . . . . ?
C43 C42 C41 C46 -2.7(4) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C16 C17 C12 P1 172.0(2) . . . . ?
C16 C17 C12 C13 -56.0(3) . . . . ?
C16 C15 C14 C13 56.9(4) . . . . ?
C1 N1 C4 C18 176.2(2) . . . . ?
C1 N1 C4 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C17 C16 C15 C14 -56.7(4) . . . . ?
C17 C12 C13 C14 56.1(3) . . . . ?
C44 C43 C42 C41 0.8(5) . . . . ?
C35 C40 C39 C38 -0.9(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C34 C35 C40 C39 -179.0(3) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C6 P1 C12 C17 44.9(2) . . . . ?
C6 P1 C12 C13 -84.7(2) . . . . ?
C6 P1 C5 C1 -106.8(2) . . . . ?
C6 C11 C10 C9 -54.9(4) . . . . ?
C6 C7 C8 C9 57.1(4) . . . . ?
C31 C32 B1 O1 8.1(4) . . . . ?
C31 C32 B1 O2 -169.3(3) . . . . ?
C19 P2 C18 C4 111.3(2) . . . . ?
C19 P2 C25 C26 -83.9(2) . . . . ?
C19 P2 C25 C30 46.5(3) . . . . ?
C19 C24 C23 C22 -57.4(4) . . . . ?
C19 C20 C21 C22 55.2(4) . . . . ?
C45 C46 C41 C42 2.9(4) . . . . ?
C45 C46 C41 C31 -179.8(3) . . . . ?
C15 C16 C17 C12 55.7(3) . . . . ?
C18 P2 C19 C24 163.0(2) . . . . ?
C18 P2 C19 C20 -72.7(2) . . . . ?
C18 P2 C25 C26 170.7(2) . . . . ?
C18 P2 C25 C30 -58.9(2) . . . . ?
C18 C4 C3 C2 -175.7(3) . . . . ?
C26 C25 C30 C29 -55.8(3) . . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
C4 N1 C1 C5 -175.1(2) . . . . ?
C33 C32 B1 O1 -169.5(3) . . . . ?
C33 C32 B1 O2 13.1(4) . . . . ?
C24 C19 C20 C21 -55.6(4) . . . . ?
C24 C23 C22 C21 56.7(4) . . . . ?
C12 P1 C6 C11 51.8(2) . . . . ?
C12 P1 C6 C7 177.5(2) . . . . ?
C12 P1 C5 C1 140.7(2) . . . . ?
C12 C13 C14 C15 -56.1(3) . . . . ?
C28 C29 C30 C25 55.8(4) . . . . ?
C20 C19 C24 C23 55.7(3) . . . . ?
C20 C21 C22 C23 -54.8(4) . . . . ?
C11 C6 C7 C8 -58.1(3) . . . . ?
C11 C10 C9 C8 54.1(4) . . . . ?
C40 C35 C36 C37 0.4(4) . . . . ?
C25 P2 C19 C24 57.7(3) . . . . ?
C25 P2 C19 C20 -178.0(2) . . . . ?
C25 P2 C18 C4 -138.1(2) . . . . ?
C25 C26 C27 C28 -54.9(3) . . . . ?
C2 C1 C5 P1 176.0(3) . . . . ?
C27 C26 C25 P2 -173.4(2) . . . . ?
C27 C26 C25 C30 55.0(3) . . . . ?
C27 C28 C29 C30 -55.7(4) . . . . ?
C41 C31 C32 C33 -9.1(4) . . . . ?
C41 C31 C32 B1 173.5(2) . . . . ?
C41 C46 C45 C44 -1.1(5) . . . . ?
C32 C31 C41 C42 -36.0(4) . . . . ?
C32 C31 C41 C46 146.9(3) . . . . ?
C47 O1 B1 O2 -10.2(3) . . . . ?
C47 O1 B1 C32 172.0(3) . . . . ?
C7 C6 C11 C10 56.5(3) . . . . ?
C7 C8 C9 C10 -55.0(4) . . . . ?
C36 C35 C40 C39 0.5(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C39 C38 C37 C36 0.4(5) . . . . ?
C29 C28 C27 C26 55.6(3) . . . . ?
C5 P1 C6 C11 -61.8(2) . . . . ?
C5 P1 C6 C7 64.0(2) . . . . ?
C5 P1 C12 C17 154.9(2) . . . . ?
C5 P1 C12 C13 25.3(3) . . . . ?
C5 C1 C2 C3 174.4(3) . . . . ?
C48 O2 B1 O1 -9.8(3) . . . . ?
C48 O2 B1 C32 167.7(3) . . . . ?
B1 O1 C47 C48 24.5(3) . . . . ?
B1 O1 C47 C50 -92.1(3) . . . . ?
B1 O1 C47 C49 150.7(3) . . . . ?
B1 O2 C48 C47 24.5(3) . . . . ?
B1 O2 C48 C52 148.7(3) . . . . ?
B1 O2 C48 C51 -93.8(3) . . . . ?
C50 C47 C48 O2 83.9(3) . . . . ?
C50 C47 C48 C52 -34.4(4) . . . . ?
C50 C47 C48 C51 -160.2(3) . . . . ?
C49 C47 C48 O2 -148.5(3) . . . . ?
C49 C47 C48 C52 93.2(4) . . . . ?
C49 C47 C48 C51 -32.6(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_hpd021
_database_code_depnum_ccdc_archive 'CCDC 2204989'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 B Fe N O2 P2'
_chemical_formula_sum            'C40 H60 B Fe N O2 P2'
_chemical_formula_weight         715.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1B1P2N2O2C20H20
_chemical_oxdiff_usercomment     'Ana Alkyne 2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.77930(10)
_cell_length_b                   19.2148(2)
_cell_length_c                   18.68470(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.8330(10)
_cell_angle_gamma                90
_cell_volume                     3773.35(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25949
_cell_measurement_temperature    100.02(18)
_cell_measurement_theta_max      76.2560
_cell_measurement_theta_min      2.3220
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.65024
_exptl_absorpt_correction_T_min  0.62475
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -10 0.0154
7 -1 -3 0.0508
-1 -11 6 0.0093
1 7 9 0.0262
0 8 -9 0.0361
-7 1 3 0.0701
1 -6 -10 0.0118

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
_exptl_crystal_size_rad          0.0385
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3612 -6.3009 -10.3354 -0.0530 -0.2278 0.9723
6.9457 -1.4507 -3.0067 -0.2327 -0.9672 -0.1015
-0.5984 -10.7047 6.2031 0.9723 -0.2337 -0.0089
1.3077 6.8108 9.1626 -0.0775 0.0205 -0.9968
0.0980 7.7792 -9.2714 -0.9032 0.2165 0.3707
-6.9658 1.1403 2.5010 0.2313 0.9610 0.1512
0.8940 -6.3293 -10.4306 -0.0703 -0.2996 0.9515

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.488
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  26.00   0.50    0.75    --  -46.87  84.00-144.00  200
  2  ω    -21.00  74.00   0.50    0.75    --   46.87 -84.00  95.00  190
  3  ω   -109.00 -15.00   0.50    2.02    --  -88.50  84.00-144.00  188
  4  ω     34.00 121.00   0.50    2.02    --  106.69 -84.00  95.00  174
  5  ω    101.00 178.00   0.50    2.02    --  106.69  84.00-144.00  154
  6  ω   -120.00 -83.00   0.50    0.75    --  -46.87 -57.00 -60.00   74
  7  ω   -120.00 -87.00   0.50    0.75    --  -46.87-125.00 -90.00   66
  8  ω   -120.00 -83.00   0.50    0.75    --  -46.87 -57.00 120.00   74
  9  ω   -120.00 -87.00   0.50    0.75    --  -46.87-125.00 -30.00   66
 10  ω   -120.00 -87.00   0.50    0.75    --  -46.87-125.00-180.00   66
 11  ω     83.00 120.00   0.50    0.75    --   46.87  57.00-150.00   74
 12  ω    -47.00 -16.00   0.50    2.02    --  -88.50  45.00-150.00   62
 13  ω    -38.00 -12.00   0.50    2.02    --  -88.50  15.00  30.00   52
 14  ω    -64.00 -15.00   0.50    2.02    --  -88.50  61.00-150.00   98
 15  ω    -47.00 -16.00   0.50    2.02    --  -88.50  45.00-180.00   62
 16  ω   -160.00-101.00   0.50    2.02    --  -88.50 -77.00-180.00  118
 17  ω    -38.00 -12.00   0.50    2.02    --  -88.50  15.00  60.00   52
 18  ω    -47.00 -16.00   0.50    2.02    --  -88.50  45.00  60.00   62
 19  ω   -160.00 -79.00   0.50    2.02    --  -88.50 -84.00  95.00  162
 20  ω    101.00 178.00   0.50    2.02    --  106.69  77.00 -30.00  154
 21  ω    101.00 178.00   0.50    2.02    --  106.69  77.00  90.00  154
 22  ω     34.00 100.00   0.50    2.02    --  106.69 -77.00   0.00  132
 23  ω     34.00  76.00   0.50    2.02    --  106.69 -61.00 120.00   84
 24  ω     34.00 111.00   0.50    2.02    --  106.69-125.00  90.00  154
 25  ω     34.00  76.00   0.50    2.02    --  106.69 -61.00-120.00   84
 26  ω     91.00 178.00   0.50    2.02    --  106.69  30.00 120.00  174
 27  ω     34.00  76.00   0.50    2.02    --  106.69 -61.00-180.00   84
 28  ω     34.00  76.00   0.50    2.02    --  106.69 -61.00 150.00   84
 29  ω   -121.00 -94.00   0.50    0.75    --  -46.87 -37.00-180.00   54
 30  ω   -121.00 -32.00   0.50    0.75    --  -46.87 -37.00 -30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281824000
_diffrn_orient_matrix_UB_12      -0.0641766000
_diffrn_orient_matrix_UB_13      0.0432682000
_diffrn_orient_matrix_UB_21      -0.1333328000
_diffrn_orient_matrix_UB_22      0.0290844000
_diffrn_orient_matrix_UB_23      -0.0003533000
_diffrn_orient_matrix_UB_31      -0.0540540000
_diffrn_orient_matrix_UB_32      -0.0382424000
_diffrn_orient_matrix_UB_33      -0.0726465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7239
_reflns_number_total             7662
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.036
_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)+(0.0402P)²+3.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H13C(0.6) H13D(0.6) H13A(0.4) H13B(0.4) H16A(0.6) H16B(0.6)
 H16C(0.4) H16D(0.4) H12(0.6) H12A(0.4) C17B(0.6) H17A(0.6) H17B(0.6) C17A(0.4)
 H17C(0.4) H17D(0.4) C15B(0.6) H15A(0.6) H15B(0.6) C15A(0.4) H15C(0.4)
 H15D(0.4) C14B(0.6) H14A(0.6) H14B(0.6) C14A(0.4) H14C(0.4) H14D(0.4)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C6(H6), C25(H25), C12(H12), C12(H12A)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C18(H18A,H18B), C24(H24A,H24B), C8(H8A,H8B), C11(H11A,H11B),
 C26(H26A,H26B), C5(H5A,H5B), C20(H20A,H20B), C27(H27A,H27B), C23(H23A,H23B),
 C29(H29A,H29B), C28(H28A,H28B), C30(H30A,H30B), C13(H13C,H13D), C13(H13A,H13B),
  C9(H9A,H9B), C22(H22A,H22B), C10(H10A,H10B), C21(H21A,H21B), C16(H16A,H16B),
 C16(H16C,H16D), C17B(H17A,H17B), C17A(H17C,H17D), C15B(H15A,H15B), C15A(H15C,
 H15D), C14B(H14A,H14B), C14A(H14C,H14D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C35(H35), C32(H32), C34(H34), C33(H33)
3.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C37(H37A,H37B,H37C)
;
_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
Fe1 Fe 0.64905(2) 0.35791(2) 0.29371(2) 0.01709(8) Uani 1 1 d . . . . .
P2 P 0.72247(4) 0.28781(2) 0.39307(2) 0.01855(10) Uani 1 1 d . . . . .
P1 P 0.65289(4) 0.41449(2) 0.18794(2) 0.02099(10) Uani 1 1 d . . . . .
O1 O 0.43758(11) 0.32016(6) 0.26297(7) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.24969(12) 0.34054(7) 0.29828(7) 0.0265(3) Uani 1 1 d . . . . .
N1 N 0.71268(14) 0.28190(8) 0.24307(8) 0.0206(3) Uani 1 1 d . . . . .
C19 C 0.88279(17) 0.30917(9) 0.44896(10) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.906099 0.271942 0.486975 0.026 Uiso 1 1 calc R U . . .
C39 C 0.56836(17) 0.43205(9) 0.34131(9) 0.0201(3) Uani 1 1 d . . . . .
C38 C 0.44094(17) 0.42826(10) 0.34081(10) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.72264(18) 0.28195(10) 0.17039(10) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.75923(17) 0.21880(9) 0.27272(10) 0.0217(4) Uani 1 1 d . . . . .
C31 C 0.35617(17) 0.26495(10) 0.24082(10) 0.0245(4) Uani 1 1 d . . . . .
C36 C 0.24297(18) 0.27753(10) 0.26229(10) 0.0262(4) Uani 1 1 d . . . . .
C40 C 0.64344(19) 0.49301(10) 0.37998(11) 0.0265(4) Uani 1 1 d . . . . .
H40A H 0.652669 0.488170 0.433113 0.040 Uiso 1 1 calc R U . . .
H40B H 0.598454 0.536427 0.363373 0.040 Uiso 1 1 calc R U . . .
H40C H 0.727815 0.493934 0.368485 0.040 Uiso 1 1 calc R U . . .
C3 C 0.79926(19) 0.18016(10) 0.22024(11) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.835331 0.134852 0.226432 0.033 Uiso 1 1 calc R U . . .
C7 C 0.39934(18) 0.44010(10) 0.11917(11) 0.0271(4) Uani 1 1 d . . . . .
H7A H 0.399247 0.392336 0.099285 0.033 Uiso 1 1 calc R U . . .
H7B H 0.374494 0.437320 0.167010 0.033 Uiso 1 1 calc R U . . .
C6 C 0.53348(17) 0.47134(9) 0.13021(10) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.554785 0.474451 0.080879 0.027 Uiso 1 1 calc R U . . .
C25 C 0.63514(18) 0.26261(10) 0.46421(10) 0.0236(4) Uani 1 1 d . . . . .
H25 H 0.632884 0.304545 0.495598 0.028 Uiso 1 1 calc R U . . .
C18 C 0.75065(19) 0.20395(9) 0.35022(10) 0.0253(4) Uani 1 1 d . . . . .
H18A H 0.830748 0.182571 0.377637 0.030 Uiso 1 1 calc R U . . .
H18B H 0.679852 0.171304 0.350841 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7767(2) 0.22055(11) 0.15504(11) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.795354 0.207614 0.109497 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1432(2) 0.23045(12) 0.24782(12) 0.0335(5) Uani 1 1 d . . . . .
H35 H 0.065604 0.238780 0.262454 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3774(2) 0.20605(11) 0.20369(11) 0.0313(4) Uani 1 1 d . . . . .
H32 H 0.455079 0.198192 0.188959 0.038 Uiso 1 1 calc R U . . .
C24 C 0.88435(19) 0.37843(11) 0.48951(12) 0.0326(4) Uani 1 1 d . . . . .
H24A H 0.821248 0.376826 0.520730 0.039 Uiso 1 1 calc R U . . .
H24B H 0.859575 0.416397 0.453339 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3729(2) 0.47990(11) 0.38054(13) 0.0344(5) Uani 1 1 d . . . . .
H37A H 0.418819 0.483699 0.431906 0.052 Uiso 1 1 calc R U . . .
H37B H 0.285980 0.463694 0.378424 0.052 Uiso 1 1 calc R U . . .
H37C H 0.370164 0.525559 0.356869 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3035(2) 0.48481(12) 0.06630(12) 0.0352(5) Uani 1 1 d . . . . .
H8A H 0.324551 0.484115 0.017351 0.042 Uiso 1 1 calc R U . . .
H8B H 0.217364 0.464798 0.061172 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5321(2) 0.54548(10) 0.15993(11) 0.0303(4) Uani 1 1 d . . . . .
H11A H 0.509714 0.544184 0.208512 0.036 Uiso 1 1 calc R U . . .
H11B H 0.618001 0.566140 0.166400 0.036 Uiso 1 1 calc R U . . .
C26 C 0.49785(19) 0.24377(12) 0.42975(11) 0.0327(4) Uani 1 1 d . . . . .
H26A H 0.496401 0.203615 0.396365 0.039 Uiso 1 1 calc R U . . .
H26B H 0.456255 0.283531 0.400174 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6692(2) 0.34336(11) 0.12449(10) 0.0316(4) Uani 1 1 d . . . . .
H5A H 0.585258 0.331645 0.092929 0.038 Uiso 1 1 calc R U . . .
H5B H 0.726984 0.357446 0.092636 0.038 Uiso 1 1 calc R U . . .
C20 C 0.98464(19) 0.30920(13) 0.40340(11) 0.0348(5) Uani 1 1 d . . . . .
H20A H 0.985279 0.263490 0.379033 0.042 Uiso 1 1 calc R U . . .
H20B H 0.964221 0.345339 0.364805 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4232(2) 0.22537(12) 0.48788(13) 0.0369(5) Uani 1 1 d . . . . .
H27A H 0.415729 0.267240 0.517516 0.044 Uiso 1 1 calc R U . . .
H27B H 0.336233 0.210493 0.463286 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0168(2) 0.39392(12) 0.53767(12) 0.0358(5) Uani 1 1 d . . . . .
H23A H 1.016165 0.440302 0.560651 0.043 Uiso 1 1 calc R U . . .
H23B H 1.037600 0.358870 0.577363 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6233(2) 0.18676(11) 0.57334(11) 0.0318(4) Uani 1 1 d . . . . .
H29A H 0.664283 0.147457 0.603941 0.038 Uiso 1 1 calc R U . . .
H29B H 0.623881 0.227547 0.605778 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4872(2) 0.16770(11) 0.53810(12) 0.0332(4) Uani 1 1 d . . . . .
H28A H 0.439462 0.159215 0.576798 0.040 Uiso 1 1 calc R U . . .
H28B H 0.486145 0.124245 0.509488 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1633(2) 0.17039(12) 0.21070(13) 0.0393(5) Uani 1 1 d . . . . .
H34 H 0.097604 0.136538 0.199808 0.047 Uiso 1 1 calc R U . . .
C30 C 0.69926(19) 0.20382(11) 0.51547(12) 0.0324(4) Uani 1 1 d . . . . .
H30A H 0.705866 0.161664 0.486074 0.039 Uiso 1 1 calc R U . . .
H30B H 0.786449 0.218234 0.540141 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2765(2) 0.15828(12) 0.18898(13) 0.0388(5) Uani 1 1 d . . . . .
H33 H 0.285946 0.116523 0.163487 0.047 Uiso 1 1 calc R U . . .
B1 B 0.37270(19) 0.36603(11) 0.30123(11) 0.0222(4) Uani 1 1 d . . . . .
C13 C 0.84176(19) 0.49226(13) 0.13280(12) 0.0389(5) Uani 1 1 d . . . . .
H13C H 0.771820 0.521369 0.104761 0.047 Uiso 0.6 1 calc R U P A 2
H13D H 0.858006 0.453943 0.100667 0.047 Uiso 0.6 1 calc R U P A 2
H13A H 0.803566 0.462284 0.090554 0.047 Uiso 0.4 1 calc R U P B 1
H13B H 0.802549 0.538897 0.123165 0.047 Uiso 0.4 1 calc R U P B 1
C9 C 0.3033(2) 0.55956(12) 0.09263(14) 0.0412(5) Uani 1 1 d . . . . .
H9A H 0.245672 0.587702 0.054910 0.049 Uiso 1 1 calc R U . . .
H9B H 0.270556 0.561036 0.138113 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1176(2) 0.39245(13) 0.49256(12) 0.0387(5) Uani 1 1 d . . . . .
H22A H 1.202491 0.399502 0.525276 0.046 Uiso 1 1 calc R U . . .
H22B H 1.102323 0.431006 0.456523 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4360(2) 0.59066(11) 0.10754(14) 0.0399(5) Uani 1 1 d . . . . .
H10A H 0.434113 0.637625 0.129059 0.048 Uiso 1 1 calc R U . . .
H10B H 0.463348 0.595676 0.060611 0.048 Uiso 1 1 calc R U . . .
C21 C 1.1161(2) 0.32358(14) 0.45222(13) 0.0422(6) Uani 1 1 d . . . . .
H21A H 1.139180 0.285444 0.488358 0.051 Uiso 1 1 calc R U . . .
H21B H 1.180153 0.324824 0.421628 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0213(2) 0.4834(2) 0.27564(13) 0.0651(10) Uani 1 1 d . . . . .
H16A H 1.100190 0.455407 0.289028 0.078 Uiso 0.6 1 calc R U P C 1
H16B H 1.014765 0.511387 0.319138 0.078 Uiso 0.6 1 calc R U P C 1
H16C H 1.058907 0.519006 0.312401 0.078 Uiso 0.4 1 calc R U P D 2
H16D H 1.050616 0.437289 0.296336 0.078 Uiso 0.4 1 calc R U P D 2
C12 C 0.8046(2) 0.4625(2) 0.20137(14) 0.0666(10) Uani 1 1 d . . . . .
H12 H 0.784808 0.505717 0.226475 0.080 Uiso 0.6 1 calc R U P E 1
H12A H 0.857896 0.419665 0.203078 0.080 Uiso 0.4 1 calc R U P F 2
C17B C 0.9024(3) 0.43163(16) 0.25680(16) 0.0229(6) Uani 0.6 1 d . . P G 1
H17A H 0.928965 0.386683 0.239027 0.027 Uiso 0.6 1 calc R U P G 1
H17B H 0.869879 0.422657 0.301478 0.027 Uiso 0.6 1 calc R U P G 1
C17A C 0.8688(4) 0.4868(3) 0.2633(2) 0.0227(9) Uani 0.4 1 d . . P G 2
H17C H 0.843713 0.460672 0.303550 0.027 Uiso 0.4 1 calc R U P G 2
H17D H 0.843882 0.535946 0.267507 0.027 Uiso 0.4 1 calc R U P G 2
C15B C 1.0703(3) 0.4947(2) 0.20849(19) 0.0280(7) Uani 0.6 1 d . . P G 2
H15A H 1.081974 0.449792 0.184785 0.034 Uiso 0.6 1 calc R U P G 2
H15B H 1.152672 0.519665 0.220101 0.034 Uiso 0.6 1 calc R U P G 2
C15A C 1.0348(5) 0.5402(3) 0.2043(3) 0.0306(11) Uani 0.4 1 d . . P G 1
H15C H 0.983877 0.582888 0.205678 0.037 Uiso 0.4 1 calc R U P G 1
H15D H 1.124697 0.553614 0.207874 0.037 Uiso 0.4 1 calc R U P G 1
C14B C 0.9682(3) 0.5385(2) 0.1590(2) 0.0281(7) Uani 0.6 1 d . . P G 2
H14A H 0.999113 0.554587 0.115704 0.034 Uiso 0.6 1 calc R U P G 2
H14B H 0.948947 0.579950 0.186082 0.034 Uiso 0.6 1 calc R U P G 2
C14A C 0.9841(5) 0.4993(3) 0.1349(3) 0.0293(10) Uani 0.4 1 d . . P G 1
H14C H 1.025186 0.453079 0.137115 0.035 Uiso 0.4 1 calc R U P G 1
H14D H 0.998168 0.524649 0.091296 0.035 Uiso 0.4 1 calc R U P G 1


_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 2.2879(5) . ?
Fe1 P1 2.2640(5) . ?
Fe1 O1 2.3389(12) . ?
Fe1 N1 1.9459(15) . ?
Fe1 C39 1.9801(18) . ?
P2 C19 1.8558(19) . ?
P2 C25 1.8557(18) . ?
P2 C18 1.8540(18) . ?
P1 C6 1.8430(18) . ?
P1 C5 1.843(2) . ?
P1 C12 1.845(2) . ?
O1 C31 1.380(2) . ?
O1 B1 1.414(2) . ?
O2 C36 1.379(2) . ?
O2 B1 1.403(2) . ?
N1 C1 1.386(2) . ?
N1 C4 1.380(2) . ?
C19 H19 1.0000 . ?
C19 C24 1.530(3) . ?
C19 C20 1.531(3) . ?
C39 C38 1.373(2) . ?
C39 C40 1.513(2) . ?
C38 C37 1.521(3) . ?
C38 B1 1.509(3) . ?
C1 C2 1.374(3) . ?
C1 C5 1.497(3) . ?
C4 C3 1.374(3) . ?
C4 C18 1.499(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.373(3) . ?
C36 C35 1.385(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.419(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.537(3) . ?
C7 C8 1.526(3) . ?
C6 H6 1.0000 . ?
C6 C11 1.530(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.521(3) . ?
C25 C30 1.542(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C2 H2 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.538(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.516(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.513(3) . ?
C29 C30 1.530(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.388(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33 0.9500 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.535(3) . ?
C13 C14B 1.610(4) . ?
C13 C14A 1.531(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17B 1.599(4) . ?
C16 C17A 1.610(5) . ?
C16 C15B 1.481(4) . ?
C16 C15A 1.754(6) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C12 C17B 1.432(4) . ?
C12 C17A 1.297(5) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C14B 1.524(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C14A 1.511(8) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 O1 99.17(3) . . ?
P1 Fe1 P2 157.06(2) . . ?
P1 Fe1 O1 98.07(3) . . ?
N1 Fe1 P2 81.77(5) . . ?
N1 Fe1 P1 81.91(5) . . ?
N1 Fe1 O1 94.44(5) . . ?
N1 Fe1 C39 174.74(7) . . ?
C39 Fe1 P2 99.58(5) . . ?
C39 Fe1 P1 98.14(5) . . ?
C39 Fe1 O1 80.33(6) . . ?
C19 P2 Fe1 115.94(6) . . ?
C25 P2 Fe1 126.57(6) . . ?
C25 P2 C19 102.22(8) . . ?
C18 P2 Fe1 102.80(6) . . ?
C18 P2 C19 102.34(9) . . ?
C18 P2 C25 103.91(8) . . ?
C6 P1 Fe1 130.52(6) . . ?
C6 P1 C5 102.53(8) . . ?
C6 P1 C12 105.42(11) . . ?
C5 P1 Fe1 103.20(7) . . ?
C5 P1 C12 104.47(15) . . ?
C12 P1 Fe1 107.99(7) . . ?
C31 O1 Fe1 146.29(11) . . ?
C31 O1 B1 106.13(14) . . ?
B1 O1 Fe1 104.31(11) . . ?
C36 O2 B1 105.81(15) . . ?
C1 N1 Fe1 126.04(13) . . ?
C4 N1 Fe1 126.88(12) . . ?
C4 N1 C1 107.06(15) . . ?
P2 C19 H19 107.3 . . ?
C24 C19 P2 112.18(13) . . ?
C24 C19 H19 107.3 . . ?
C24 C19 C20 110.16(16) . . ?
C20 C19 P2 112.35(13) . . ?
C20 C19 H19 107.3 . . ?
C38 C39 Fe1 119.81(13) . . ?
C38 C39 C40 118.19(16) . . ?
C40 C39 Fe1 121.99(13) . . ?
C39 C38 C37 123.48(17) . . ?
C39 C38 B1 115.05(16) . . ?
B1 C38 C37 121.38(17) . . ?
N1 C1 C5 117.28(16) . . ?
C2 C1 N1 109.44(17) . . ?
C2 C1 C5 133.19(17) . . ?
N1 C4 C18 117.38(15) . . ?
C3 C4 N1 109.40(16) . . ?
C3 C4 C18 133.11(17) . . ?
O1 C31 C36 108.70(16) . . ?
C32 C31 O1 128.24(17) . . ?
C32 C31 C36 123.06(18) . . ?
O2 C36 C31 109.85(16) . . ?
O2 C36 C35 128.55(18) . . ?
C35 C36 C31 121.59(19) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.22(17) . . ?
C2 C3 H3 126.4 . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C8 C7 C6 110.40(16) . . ?
P1 C6 H6 107.5 . . ?
C7 C6 P1 111.17(12) . . ?
C7 C6 H6 107.5 . . ?
C11 C6 P1 113.66(13) . . ?
C11 C6 C7 109.12(16) . . ?
C11 C6 H6 107.5 . . ?
P2 C25 H25 107.0 . . ?
C26 C25 P2 111.07(13) . . ?
C26 C25 H25 107.0 . . ?
C26 C25 C30 110.39(16) . . ?
C30 C25 P2 114.04(13) . . ?
C30 C25 H25 107.0 . . ?
P2 C18 H18A 110.2 . . ?
P2 C18 H18B 110.2 . . ?
C4 C18 P2 107.64(12) . . ?
C4 C18 H18A 110.2 . . ?
C4 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C1 C2 C3 106.87(17) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C36 C35 H35 121.9 . . ?
C36 C35 C34 116.1(2) . . ?
C34 C35 H35 121.9 . . ?
C31 C32 H32 122.3 . . ?
C31 C32 C33 115.5(2) . . ?
C33 C32 H32 122.3 . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C19 C24 C23 111.39(17) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.88(18) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C6 110.88(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.73(17) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
P1 C5 H5A 110.3 . . ?
P1 C5 H5B 110.3 . . ?
C1 C5 P1 107.19(13) . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.59(17) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.67(18) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C24 110.98(18) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.31(17) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 C27 110.89(17) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C35 C34 H34 119.0 . . ?
C35 C34 C33 122.0(2) . . ?
C33 C34 H34 119.0 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 C25 111.08(16) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
O1 B1 C38 119.99(16) . . ?
O2 B1 O1 109.38(16) . . ?
O2 B1 C38 130.51(17) . . ?
H13C C13 H13D 108.4 . . ?
H13A C13 H13B 107.2 . . ?
C12 C13 H13C 110.1 . . ?
C12 C13 H13D 110.1 . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C12 C13 C14B 108.2(2) . . ?
C14B C13 H13C 110.1 . . ?
C14B C13 H13D 110.1 . . ?
C14A C13 H13A 108.0 . . ?
C14A C13 H13B 108.0 . . ?
C14A C13 C12 117.2(3) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.23(18) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C23 C22 C21 111.16(18) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 C11 111.79(17) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 C20 111.07(19) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
H16A C16 H16B 107.6 . . ?
H16C C16 H16D 107.6 . . ?
C17B C16 H16A 108.6 . . ?
C17B C16 H16B 108.6 . . ?
C17B C16 C15A 114.7(2) . . ?
C17A C16 H16C 108.6 . . ?
C17A C16 H16D 108.6 . . ?
C15B C16 H16C 108.6 . . ?
C15B C16 H16D 108.6 . . ?
C15B C16 C17A 114.7(3) . . ?
C15A C16 H16A 108.6 . . ?
C15A C16 H16B 108.6 . . ?
P1 C12 H12 101.8 . . ?
P1 C12 H12A 94.5 . . ?
C13 C12 P1 117.41(16) . . ?
C13 C12 H12 101.8 . . ?
C13 C12 H12A 94.5 . . ?
C17B C12 P1 112.3(2) . . ?
C17B C12 C13 118.1(2) . . ?
C17B C12 H12 101.8 . . ?
C17A C12 P1 125.6(3) . . ?
C17A C12 C13 115.1(3) . . ?
C17A C12 H12A 94.5 . . ?
C16 C17B H17A 109.9 . . ?
C16 C17B H17B 109.9 . . ?
C12 C17B C16 109.1(2) . . ?
C12 C17B H17A 109.9 . . ?
C12 C17B H17B 109.9 . . ?
H17A C17B H17B 108.3 . . ?
C16 C17A H17C 108.3 . . ?
C16 C17A H17D 108.3 . . ?
C12 C17A C16 116.0(3) . . ?
C12 C17A H17C 108.3 . . ?
C12 C17A H17D 108.3 . . ?
H17C C17A H17D 107.4 . . ?
C16 C15B H15A 110.9 . . ?
C16 C15B H15B 110.9 . . ?
C16 C15B C14B 104.4(3) . . ?
H15A C15B H15B 108.9 . . ?
C14B C15B H15A 110.9 . . ?
C14B C15B H15B 110.9 . . ?
C16 C15A H15C 110.8 . . ?
C16 C15A H15D 110.8 . . ?
H15C C15A H15D 108.9 . . ?
C14A C15A C16 104.6(4) . . ?
C14A C15A H15C 110.8 . . ?
C14A C15A H15D 110.8 . . ?
C13 C14B H14A 109.9 . . ?
C13 C14B H14B 109.9 . . ?
C15B C14B C13 109.1(3) . . ?
C15B C14B H14A 109.9 . . ?
C15B C14B H14B 109.9 . . ?
H14A C14B H14B 108.3 . . ?
C13 C14A H14C 111.0 . . ?
C13 C14A H14D 111.0 . . ?
C15A C14A C13 103.8(4) . . ?
C15A C14A H14C 111.0 . . ?
C15A C14A H14D 111.0 . . ?
H14C C14A H14D 109.0 . . ?

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 C24 68.02(14) . . . . ?
Fe1 P2 C19 C20 -56.74(16) . . . . ?
Fe1 P2 C25 C26 43.19(16) . . . . ?
Fe1 P2 C25 C30 168.69(12) . . . . ?
Fe1 P2 C18 C4 18.99(13) . . . . ?
Fe1 P1 C6 C7 -44.68(16) . . . . ?
Fe1 P1 C6 C11 78.91(15) . . . . ?
Fe1 P1 C5 C1 -21.25(15) . . . . ?
Fe1 P1 C12 C13 167.4(2) . . . . ?
Fe1 P1 C12 C17B 25.6(3) . . . . ?
Fe1 P1 C12 C17A -28.9(4) . . . . ?
Fe1 O1 C31 C36 155.91(15) . . . . ?
Fe1 O1 C31 C32 -24.1(3) . . . . ?
Fe1 O1 B1 O2 -168.87(12) . . . . ?
Fe1 O1 B1 C38 7.49(19) . . . . ?
Fe1 N1 C1 C2 177.40(13) . . . . ?
Fe1 N1 C1 C5 -5.8(2) . . . . ?
Fe1 N1 C4 C3 -177.74(13) . . . . ?
Fe1 N1 C4 C18 5.5(2) . . . . ?
Fe1 C39 C38 C37 175.49(15) . . . . ?
Fe1 C39 C38 B1 -1.1(2) . . . . ?
P2 C19 C24 C23 177.95(14) . . . . ?
P2 C19 C20 C21 -177.29(16) . . . . ?
P2 C25 C26 C27 -177.96(15) . . . . ?
P2 C25 C30 C29 179.02(14) . . . . ?
P1 C6 C11 C10 177.07(14) . . . . ?
P1 C12 C17B C16 -169.5(2) . . . . ?
P1 C12 C17A C16 143.8(3) . . . . ?
O1 C31 C36 O2 0.0(2) . . . . ?
O1 C31 C36 C35 -179.53(17) . . . . ?
O1 C31 C32 C33 179.55(19) . . . . ?
O2 C36 C35 C34 -179.55(19) . . . . ?
N1 C1 C2 C3 1.0(2) . . . . ?
N1 C1 C5 P1 18.6(2) . . . . ?
N1 C4 C3 C2 -0.1(2) . . . . ?
N1 C4 C18 P2 -17.0(2) . . . . ?
C19 P2 C25 C26 179.09(14) . . . . ?
C19 P2 C25 C30 -55.41(16) . . . . ?
C19 P2 C18 C4 -101.61(13) . . . . ?
C19 C24 C23 C22 55.6(3) . . . . ?
C19 C20 C21 C22 -57.4(3) . . . . ?
C39 C38 B1 O1 -5.3(3) . . . . ?
C39 C38 B1 O2 170.19(18) . . . . ?
C1 N1 C4 C3 0.8(2) . . . . ?
C1 N1 C4 C18 -176.00(16) . . . . ?
C4 N1 C1 C2 -1.1(2) . . . . ?
C4 N1 C1 C5 175.73(17) . . . . ?
C4 C3 C2 C1 -0.6(2) . . . . ?
C31 O1 B1 O2 -3.53(19) . . . . ?
C31 O1 B1 C38 172.82(16) . . . . ?
C31 C36 C35 C34 -0.1(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C36 O2 B1 O1 3.52(19) . . . . ?
C36 O2 B1 C38 -172.32(19) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
C36 C35 C34 C33 -0.3(3) . . . . ?
C40 C39 C38 C37 -3.4(3) . . . . ?
C40 C39 C38 B1 -179.99(16) . . . . ?
C3 C4 C18 P2 167.22(18) . . . . ?
C7 C6 C11 C10 -58.2(2) . . . . ?
C7 C8 C9 C10 54.1(2) . . . . ?
C6 P1 C5 C1 -158.61(14) . . . . ?
C6 P1 C12 C13 -49.7(3) . . . . ?
C6 P1 C12 C17B 168.5(2) . . . . ?
C6 P1 C12 C17A 114.0(4) . . . . ?
C6 C7 C8 C9 -57.0(2) . . . . ?
C6 C11 C10 C9 56.4(2) . . . . ?
C25 P2 C19 C24 -73.55(15) . . . . ?
C25 P2 C19 C20 161.70(15) . . . . ?
C25 P2 C18 C4 152.28(13) . . . . ?
C25 C26 C27 C28 -55.3(3) . . . . ?
C18 P2 C19 C24 179.04(14) . . . . ?
C18 P2 C19 C20 54.29(16) . . . . ?
C18 P2 C25 C26 -74.71(15) . . . . ?
C18 P2 C25 C30 50.79(16) . . . . ?
C18 C4 C3 C2 175.9(2) . . . . ?
C2 C1 C5 P1 -165.4(2) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C32 C31 C36 O2 -179.95(18) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C24 C19 C20 C21 56.9(2) . . . . ?
C24 C23 C22 C21 -55.4(3) . . . . ?
C37 C38 B1 O1 178.09(17) . . . . ?
C37 C38 B1 O2 -6.4(3) . . . . ?
C8 C7 C6 P1 -175.41(14) . . . . ?
C8 C7 C6 C11 58.4(2) . . . . ?
C8 C9 C10 C11 -53.6(2) . . . . ?
C26 C25 C30 C29 -55.1(2) . . . . ?
C26 C27 C28 C29 55.6(3) . . . . ?
C5 P1 C6 C7 75.16(15) . . . . ?
C5 P1 C6 C11 -161.25(14) . . . . ?
C5 P1 C12 C13 58.0(3) . . . . ?
C5 P1 C12 C17B -83.8(3) . . . . ?
C5 P1 C12 C17A -138.3(4) . . . . ?
C5 C1 C2 C3 -175.1(2) . . . . ?
C20 C19 C24 C23 -56.1(2) . . . . ?
C23 C22 C21 C20 56.7(3) . . . . ?
C28 C29 C30 C25 56.4(2) . . . . ?
C30 C25 C26 C27 54.5(2) . . . . ?
C30 C29 C28 C27 -56.4(2) . . . . ?
B1 O1 C31 C36 2.14(19) . . . . ?
B1 O1 C31 C32 -177.9(2) . . . . ?
B1 O2 C36 C31 -2.2(2) . . . . ?
B1 O2 C36 C35 177.3(2) . . . . ?
C13 C12 C17B C16 49.0(4) . . . . ?
C13 C12 C17A C16 -52.1(5) . . . . ?
C16 C15B C14B C13 -68.0(4) . . . . ?
C16 C15A C14A C13 68.3(5) . . . . ?
C12 P1 C6 C7 -175.76(16) . . . . ?
C12 P1 C6 C11 -52.17(18) . . . . ?
C12 P1 C5 C1 91.59(16) . . . . ?
C12 C13 C14B C15B 54.0(4) . . . . ?
C12 C13 C14A C15A -53.1(5) . . . . ?
C17B C16 C15A C14A -32.9(5) . . . . ?
C17A C16 C15B C14B 26.1(4) . . . . ?
C15B C16 C17A C12 35.2(5) . . . . ?
C15A C16 C17B C12 -26.0(4) . . . . ?
C14B C13 C12 P1 173.9(2) . . . . ?
C14B C13 C12 C17A 8.5(5) . . . . ?
C14A C13 C12 P1 -150.9(3) . . . . ?
C14A C13 C12 C17B -11.3(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_hpd_020
_database_code_depnum_ccdc_archive 'CCDC 2204991'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 B Fe N O2 P2'
_chemical_formula_sum            'C44 H60 B Fe N O2 P2'
_chemical_formula_weight         763.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1N2P2O2B1C20H10
_chemical_oxdiff_usercomment     'Ana Alkyne'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.72790(10)
_cell_length_b                   10.37420(10)
_cell_length_c                   20.4740(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.5890(10)
_cell_angle_gamma                90
_cell_volume                     2016.54(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19340
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7090
_cell_measurement_theta_min      4.2400
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    4.024
_exptl_absorpt_correction_T_max  0.57257
_exptl_absorpt_correction_T_min  0.53529
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -1 13 0.0905
-2 5 7 0.0594
3 -5 -9 0.0786
-5 -1 -5 0.0188
3 0 -13 0.0939
1 5 -8 0.0769
5 2 5 0.0151
1 -7 0 0.0674

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          0.0552
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9211 -1.0335 12.6648 0.1811 0.7580 -0.6266
-2.0072 4.9970 6.9996 0.0191 -0.1786 -0.9154
3.0079 -4.9961 -8.9989 0.0319 0.0500 1.0571
-4.9964 -1.0015 -5.0110 -0.9656 0.1635 0.0820
3.0048 0.0040 -13.0018 -0.1806 -0.6613 0.7479
0.9984 5.0015 -8.0033 -0.2568 -0.9186 -0.0753
4.9955 2.0014 5.0108 0.9612 -0.2743 -0.1807
1.0064 -6.9987 0.0028 0.1770 0.7255 0.7406

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23310
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.489
_diffrn_reflns_theta_min         4.262
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  26.00   0.50    0.20    --  -46.87  64.00 -24.00  182
  2  ω   -120.00 -28.00   0.50    0.20    --  -46.87 -64.00-160.00  184
  3  ω     29.00 120.00   0.50    0.20    --   46.87  64.00 -24.00  182
  4  ω    -25.00  65.00   0.50    0.20    --   46.87 -64.00-160.00  180
  5  ω   -160.00 -70.00   0.50    0.84    --  -88.50 -64.00-160.00  180
  6  ω    -67.00 -15.00   0.50    0.84    --  -88.50  64.00 -24.00  104
  7  ω     88.00 178.00   0.50    0.84    --  106.69  64.00 -24.00  180
  8  ω     34.00  80.00   0.50    0.84    --  106.69 -64.00-160.00   92
  9  ω   -120.00 -87.00   0.50    0.20    --  -46.87-125.00  30.00   66
 10  ω   -120.00 -87.00   0.50    0.20    --  -46.87-125.00   0.00   66
 11  ω    -86.00 -15.00   0.50    0.84    --  -88.50 125.00   0.00  142
 12  ω   -160.00-100.00   0.50    0.84    --  -88.50 -94.00 120.00  120
 13  ω    -38.00 -12.00   0.50    0.84    --  -88.50  15.00   0.00   52
 14  ω    -38.00 -12.00   0.50    0.84    --  -88.50  15.00 120.00   52
 15  ω    -38.00 -12.00   0.50    0.84    --  -88.50  15.00  60.00   52
 16  ω    -47.00 -16.00   0.50    0.84    --  -88.50  45.00 120.00   62
 17  ω    -38.00 -12.00   0.50    0.84    --  -88.50  15.00 -30.00   52
 18  ω     34.00  76.00   0.50    0.84    --  106.69 -61.00-120.00   84
 19  ω     34.00  76.00   0.50    0.84    --  106.69 -61.00 -30.00   84
 20  ω     89.00 178.00   0.50    0.84    --  106.69  15.00 -90.00  178
 21  ω     34.00 105.00   0.50    0.84    --  106.69 -94.00 120.00  142
 22  ω     34.00  76.00   0.50    0.84    --  106.69 -61.00 -90.00   84
 23  ω     34.00  76.00   0.50    0.84    --  106.69 -61.00 120.00   84
 24  ω     34.00  76.00   0.50    0.84    --  106.69 -61.00  90.00   84
 25  ω     32.00 121.00   0.50    0.20    --   46.87  37.00-180.00  178
 26  ω     32.00 121.00   0.50    0.20    --   46.87  37.00 -90.00  178
 27  ω     32.00 121.00   0.50    0.20    --   46.87  37.00 -30.00  178
 28  ω     32.00  75.00   0.50    0.20    --   46.87  37.00 120.00   86
 29  ω     32.00 121.00   0.50    0.20    --   46.87  37.00  90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1462702000
_diffrn_orient_matrix_UB_12      -0.0042350000
_diffrn_orient_matrix_UB_13      0.0476919000
_diffrn_orient_matrix_UB_21      -0.0499159000
_diffrn_orient_matrix_UB_22      -0.1108260000
_diffrn_orient_matrix_UB_23      0.0392922000
_diffrn_orient_matrix_UB_31      0.0496084000
_diffrn_orient_matrix_UB_32      -0.0987068000
_diffrn_orient_matrix_UB_33      -0.0460914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.852
_reflns_Friedel_fraction_max     0.749
_reflns_number_gt                7089
_reflns_number_total             7200
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 3002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.033
_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)+(0.0426P)²+0.4223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C25(H25), C19(H19), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C24(H24A,H24B), C26(H26A,H26B), C30(H30A,H30B), C23(H23A,
 H23B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C27(H27A,H27B), C5(H5A,H5B),
 C7(H7A,H7B), C29(H29A,H29B), C17(H17A,H17B), C10(H10A,H10B), C13(H13A,H13B),
 C22(H22A,H22B), C20(H20A,H20B), C28(H28A,H28B), C21(H21A,H21B), C16(H16A,H16B),
  C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C3(H3), C40(H40), C41(H41), C42(H42), C43(H43), C32(H32), C2(H2),
 C34(H34), C44(H44), C35(H35), C33(H33)
;
_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
Fe1 Fe 0.44873(3) 0.65545(3) 0.47430(2) 0.01911(9) Uani 1 1 d . . . . .
P1 P 0.54213(6) 0.45659(6) 0.46763(3) 0.02005(13) Uani 1 1 d . . . . .
P2 P 0.29850(6) 0.82612(6) 0.45651(3) 0.02221(13) Uani 1 1 d . . . . .
O1 O 0.48602(18) 0.62586(17) 0.59086(8) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.66601(19) 0.63901(18) 0.68434(9) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.2742(2) 0.55847(18) 0.44792(10) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.6300(3) 0.7503(2) 0.50481(12) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.4545(3) 0.5482(2) 0.64028(12) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.4632(3) 0.4752(2) 0.33000(12) 0.0224(5) Uani 1 1 d . . . . .
H11A H 0.380523 0.418716 0.328418 0.027 Uiso 1 1 calc R U . . .
H11B H 0.436862 0.563733 0.340558 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5867(3) 0.4278(2) 0.38551(12) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.668264 0.485354 0.383805 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3926(3) 1.0056(3) 0.55827(13) 0.0294(6) Uani 1 1 d . . . . .
H24A H 0.470807 0.946409 0.577522 0.035 Uiso 1 1 calc R U . . .
H24B H 0.423061 1.059561 0.524117 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2610(3) 0.4265(2) 0.44834(12) 0.0212(5) Uani 1 1 d . . . . .
C25 C 0.3220(3) 0.9424(2) 0.39092(12) 0.0243(5) Uani 1 1 d . . . . .
H25 H 0.410566 0.991632 0.408808 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6928(3) 0.7528(2) 0.57175(13) 0.0251(5) Uani 1 1 d . . . . .
H37 H 0.777289 0.799407 0.588288 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0444(3) 0.5110(3) 0.41785(14) 0.0287(6) Uani 1 1 d . . . . .
H3 H -0.054954 0.519584 0.403997 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7743(3) 0.9351(2) 0.47452(13) 0.0254(5) Uani 1 1 d . . . . .
H40 H 0.784721 0.968121 0.518616 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8334(3) 1.0019(3) 0.42832(14) 0.0292(6) Uani 1 1 d . . . . .
H41 H 0.884287 1.079310 0.441317 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5622(3) 0.5571(2) 0.69695(13) 0.0260(5) Uani 1 1 d . . . . .
C42 C 0.8185(3) 0.9563(3) 0.36367(14) 0.0288(6) Uani 1 1 d . . . . .
H42 H 0.856893 1.003246 0.332004 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2025(3) 1.0409(3) 0.37085(14) 0.0295(6) Uani 1 1 d . . . . .
H26A H 0.111868 0.994481 0.357360 0.035 Uiso 1 1 calc R U . . .
H26B H 0.197765 1.095034 0.410132 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3435(3) 0.8673(3) 0.32912(13) 0.0293(6) Uani 1 1 d . . . . .
H30A H 0.424002 0.807488 0.342357 0.035 Uiso 1 1 calc R U . . .
H30B H 0.258310 0.815508 0.310838 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7473(3) 0.8420(3) 0.34538(14) 0.0283(6) Uani 1 1 d . . . . .
H43 H 0.738390 0.809169 0.301338 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6998(3) 0.8201(2) 0.45704(12) 0.0227(5) Uani 1 1 d . . . . .
C19 C 0.2629(3) 0.9270(2) 0.52521(13) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.186526 0.989155 0.505475 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3381(3) 0.4715(3) 0.63699(14) 0.0302(6) Uani 1 1 d . . . . .
H32 H 0.265357 0.466100 0.597726 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3601(4) 1.0919(3) 0.61354(14) 0.0378(7) Uani 1 1 d . . . . .
H23A H 0.446842 1.137683 0.636029 0.045 Uiso 1 1 calc R U . . .
H23B H 0.289345 1.157374 0.593484 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6700(3) 0.2905(3) 0.30015(14) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.693199 0.201283 0.289243 0.040 Uiso 1 1 calc R U . . .
H8B H 0.754847 0.344361 0.302201 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1205(3) 0.3938(3) 0.43043(14) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.082129 0.309230 0.427150 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5500(3) 0.3415(3) 0.24474(13) 0.0335(6) Uani 1 1 d . . . . .
H9A H 0.582196 0.345798 0.202129 0.040 Uiso 1 1 calc R U . . .
H9B H 0.469320 0.281224 0.238509 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1243(3) 0.7520(2) 0.42128(14) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.053229 0.784081 0.445325 0.032 Uiso 1 1 calc R U . . .
H18B H 0.093062 0.774446 0.373342 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4400(3) 0.4119(3) 0.75183(15) 0.0374(7) Uani 1 1 d . . . . .
H34 H 0.432639 0.364105 0.790486 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1401(2) 0.6093(2) 0.42933(12) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.6885(3) 0.7749(3) 0.39173(13) 0.0266(5) Uani 1 1 d . . . . .
H44 H 0.639641 0.696628 0.378585 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2223(3) 1.1282(3) 0.31320(14) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.137208 1.182212 0.298726 0.041 Uiso 1 1 calc R U . . .
H27B H 0.303184 1.186500 0.329367 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3925(3) 0.3487(2) 0.47100(13) 0.0235(5) Uani 1 1 d . . . . .
H5A H 0.392424 0.273494 0.441198 0.028 Uiso 1 1 calc R U . . .
H5B H 0.399098 0.317014 0.517201 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6303(3) 0.2919(3) 0.36863(13) 0.0287(5) Uani 1 1 d . . . . .
H7A H 0.711742 0.262873 0.403445 0.034 Uiso 1 1 calc R U . . .
H7B H 0.551489 0.231247 0.368162 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5581(3) 0.4899(3) 0.75433(15) 0.0375(7) Uani 1 1 d . . . . .
H35 H 0.631340 0.496164 0.793384 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3717(3) 0.9596(3) 0.27517(13) 0.0355(6) Uani 1 1 d . . . . .
H29A H 0.458530 1.009497 0.292962 0.043 Uiso 1 1 calc R U . . .
H29B H 0.386373 0.909424 0.236115 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6928(3) 0.2541(3) 0.54900(13) 0.0332(6) Uani 1 1 d . . . . .
H17A H 0.704498 0.205132 0.509058 0.040 Uiso 1 1 calc R U . . .
H17B H 0.602633 0.227623 0.559905 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3332(3) 0.4020(3) 0.69487(14) 0.0332(6) Uani 1 1 d . . . . .
H33 H 0.255343 0.346892 0.695199 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5026(3) 0.4746(3) 0.26180(13) 0.0289(6) Uani 1 1 d . . . . .
H10A H 0.420238 0.501788 0.227015 0.035 Uiso 1 1 calc R U . . .
H10B H 0.579459 0.537328 0.262094 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8301(3) 0.4440(3) 0.51975(14) 0.0334(6) Uani 1 1 d . . . . .
H13A H 0.846301 0.401234 0.478844 0.040 Uiso 1 1 calc R U . . .
H13B H 0.826591 0.538159 0.511850 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3039(4) 1.0133(3) 0.66515(15) 0.0445(8) Uani 1 1 d . . . . .
H22A H 0.379016 0.955402 0.689168 0.053 Uiso 1 1 calc R U . . .
H22B H 0.277407 1.072314 0.698362 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2102(3) 0.8458(3) 0.57802(15) 0.0328(6) Uani 1 1 d . . . . .
H20A H 0.124567 0.797588 0.556290 0.039 Uiso 1 1 calc R U . . .
H20B H 0.283393 0.782581 0.598267 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2483(3) 1.0517(3) 0.25324(14) 0.0380(7) Uani 1 1 d . . . . .
H28A H 0.162641 1.002165 0.232937 0.046 Uiso 1 1 calc R U . . .
H28B H 0.268894 1.111751 0.219034 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6891(3) 0.3985(3) 0.53370(12) 0.0270(5) Uani 1 1 d . . . . .
H12 H 0.679164 0.442849 0.575793 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1767(4) 0.9335(3) 0.63257(16) 0.0413(7) Uani 1 1 d . . . . .
H21A H 0.097973 0.991635 0.612729 0.050 Uiso 1 1 calc R U . . .
H21B H 0.146483 0.880208 0.667022 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8149(4) 0.2229(3) 0.60813(16) 0.0460(8) Uani 1 1 d . . . . .
H16A H 0.797955 0.264925 0.649078 0.055 Uiso 1 1 calc R U . . .
H16B H 0.819253 0.128661 0.615810 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9514(3) 0.4125(4) 0.57857(17) 0.0477(8) Uani 1 1 d . . . . .
H14A H 1.041734 0.437699 0.567387 0.057 Uiso 1 1 calc R U . . .
H14B H 0.940611 0.462559 0.618298 0.057 Uiso 1 1 calc R U . . .
B1 B 0.6205(3) 0.6776(3) 0.61751(14) 0.0232(6) Uani 1 1 d . . . . .
C15 C 0.9544(4) 0.2693(4) 0.59481(19) 0.0559(10) Uani 1 1 d . . . . .
H15A H 0.976184 0.220121 0.556892 0.067 Uiso 1 1 calc R U . . .
H15B H 1.030224 0.252386 0.634733 0.067 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 2.2702(7) . ?
Fe1 P2 2.2741(7) . ?
Fe1 O1 2.3545(17) . ?
Fe1 N1 1.946(2) . ?
Fe1 C38 1.997(2) . ?
P1 C6 1.850(2) . ?
P1 C5 1.850(3) . ?
P1 C12 1.842(3) . ?
P2 C25 1.856(3) . ?
P2 C19 1.846(3) . ?
P2 C18 1.857(3) . ?
O1 C31 1.379(3) . ?
O1 B1 1.409(3) . ?
O2 C36 1.387(3) . ?
O2 B1 1.402(3) . ?
N1 C1 1.375(3) . ?
N1 C4 1.382(3) . ?
C38 C37 1.374(3) . ?
C38 C39 1.493(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.373(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C6 1.543(3) . ?
C11 C10 1.526(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.534(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C19 1.531(4) . ?
C24 C23 1.529(4) . ?
C1 C2 1.378(4) . ?
C1 C5 1.498(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.535(4) . ?
C25 C30 1.538(3) . ?
C37 H37 0.9500 . ?
C37 B1 1.506(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.417(4) . ?
C3 C4 1.366(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(4) . ?
C40 C39 1.402(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(4) . ?
C36 C35 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.533(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.531(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(4) . ?
C39 C44 1.399(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.544(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.527(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(4) . ?
C8 C7 1.533(4) . ?
C2 H2 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C4 1.494(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(4) . ?
C34 C33 1.386(4) . ?
C44 H44 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C35 H35 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C12 1.529(4) . ?
C17 C16 1.534(4) . ?
C33 H33 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.535(4) . ?
C13 C14 1.527(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.517(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C12 H12 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.520(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 161.72(3) . . ?
P1 Fe1 O1 88.12(5) . . ?
P2 Fe1 O1 102.45(5) . . ?
N1 Fe1 P1 81.36(6) . . ?
N1 Fe1 P2 82.34(6) . . ?
N1 Fe1 O1 98.41(7) . . ?
N1 Fe1 C38 177.59(10) . . ?
C38 Fe1 P1 97.41(7) . . ?
C38 Fe1 P2 99.16(7) . . ?
C38 Fe1 O1 79.44(8) . . ?
C6 P1 Fe1 112.18(8) . . ?
C6 P1 C5 106.16(12) . . ?
C5 P1 Fe1 102.67(8) . . ?
C12 P1 Fe1 120.66(9) . . ?
C12 P1 C6 108.46(12) . . ?
C12 P1 C5 105.40(12) . . ?
C25 P2 Fe1 116.47(8) . . ?
C25 P2 C18 103.53(12) . . ?
C19 P2 Fe1 122.70(9) . . ?
C19 P2 C25 104.83(11) . . ?
C19 P2 C18 102.95(12) . . ?
C18 P2 Fe1 103.87(8) . . ?
C31 O1 Fe1 144.09(15) . . ?
C31 O1 B1 105.93(19) . . ?
B1 O1 Fe1 105.53(15) . . ?
C36 O2 B1 105.6(2) . . ?
C1 N1 Fe1 126.17(16) . . ?
C1 N1 C4 107.3(2) . . ?
C4 N1 Fe1 126.41(16) . . ?
C37 C38 Fe1 119.44(19) . . ?
C37 C38 C39 118.5(2) . . ?
C39 C38 Fe1 122.03(17) . . ?
O1 C31 C36 109.1(2) . . ?
C32 C31 O1 128.0(2) . . ?
C32 C31 C36 123.0(2) . . ?
H11A C11 H11B 108.0 . . ?
C6 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C6 111.2(2) . . ?
P1 C6 H6 106.3 . . ?
C11 C6 P1 108.61(16) . . ?
C11 C6 H6 106.3 . . ?
C7 C6 P1 118.98(18) . . ?
C7 C6 C11 109.65(19) . . ?
C7 C6 H6 106.3 . . ?
H24A C24 H24B 108.1 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C19 110.8(2) . . ?
N1 C1 C2 109.4(2) . . ?
N1 C1 C5 117.6(2) . . ?
C2 C1 C5 132.8(2) . . ?
P2 C25 H25 107.4 . . ?
C26 C25 P2 114.91(18) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C30 110.3(2) . . ?
C30 C25 P2 109.05(18) . . ?
C30 C25 H25 107.4 . . ?
C38 C37 H37 121.8 . . ?
C38 C37 B1 116.4(2) . . ?
B1 C37 H37 121.8 . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C4 C3 C2 107.4(2) . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C31 C36 O2 109.5(2) . . ?
C35 C36 O2 128.9(2) . . ?
C35 C36 C31 121.7(2) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.6(2) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 C25 110.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C40 C39 C38 121.9(2) . . ?
C44 C39 C38 120.8(2) . . ?
C44 C39 C40 117.2(2) . . ?
P2 C19 H19 107.7 . . ?
C24 C19 P2 111.44(18) . . ?
C24 C19 H19 107.7 . . ?
C24 C19 C20 110.4(2) . . ?
C20 C19 P2 111.72(18) . . ?
C20 C19 H19 107.7 . . ?
C31 C32 H32 122.0 . . ?
C31 C32 C33 116.0(2) . . ?
C33 C32 H32 122.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C24 111.2(2) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.8(2) . . ?
C1 C2 C3 106.6(2) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.3(2) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
P2 C18 H18A 110.2 . . ?
P2 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C4 C18 P2 107.73(17) . . ?
C4 C18 H18A 110.2 . . ?
C4 C18 H18B 110.2 . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(3) . . ?
N1 C4 C18 118.5(2) . . ?
C3 C4 N1 109.3(2) . . ?
C3 C4 C18 132.1(2) . . ?
C43 C44 C39 121.7(2) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.5(2) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
P1 C5 H5A 110.4 . . ?
P1 C5 H5B 110.4 . . ?
C1 C5 P1 106.72(16) . . ?
C1 C5 H5A 110.4 . . ?
C1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 C6 110.6(2) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C36 C35 C34 116.0(3) . . ?
C36 C35 H35 122.0 . . ?
C34 C35 H35 122.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C29 C30 110.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C12 C17 C16 110.3(2) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 C11 111.3(2) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
H13A C13 H13B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 C12 110.9(3) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 110.0(2) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 C27 110.3(2) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
P1 C12 H12 106.1 . . ?
C17 C12 P1 116.80(19) . . ?
C17 C12 C13 110.9(2) . . ?
C17 C12 H12 106.1 . . ?
C13 C12 P1 110.16(19) . . ?
C13 C12 H12 106.1 . . ?
C22 C21 C20 111.3(3) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 C17 111.1(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.9(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
O1 B1 C37 118.5(2) . . ?
O2 B1 O1 109.8(2) . . ?
O2 B1 C37 131.6(2) . . ?
C16 C15 C14 111.9(3) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?

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 C6 C11 -44.75(18) . . . . ?
Fe1 P1 C6 C7 -171.06(17) . . . . ?
Fe1 P1 C5 C1 22.99(18) . . . . ?
Fe1 P1 C12 C17 146.44(17) . . . . ?
Fe1 P1 C12 C13 -85.9(2) . . . . ?
Fe1 P2 C25 C26 168.75(16) . . . . ?
Fe1 P2 C25 C30 44.3(2) . . . . ?
Fe1 P2 C19 C24 68.05(19) . . . . ?
Fe1 P2 C19 C20 -56.0(2) . . . . ?
Fe1 P2 C18 C4 10.48(19) . . . . ?
Fe1 O1 C31 C36 153.6(2) . . . . ?
Fe1 O1 C31 C32 -26.0(4) . . . . ?
Fe1 O1 B1 O2 -166.67(16) . . . . ?
Fe1 O1 B1 C37 9.3(3) . . . . ?
Fe1 N1 C1 C2 176.23(18) . . . . ?
Fe1 N1 C1 C5 -0.1(3) . . . . ?
Fe1 N1 C4 C3 -176.73(17) . . . . ?
Fe1 N1 C4 C18 6.9(3) . . . . ?
Fe1 C38 C37 B1 2.2(3) . . . . ?
Fe1 C38 C39 C40 145.3(2) . . . . ?
Fe1 C38 C39 C44 -32.3(3) . . . . ?
P1 C6 C7 C8 -177.03(18) . . . . ?
P2 C25 C26 C27 -175.98(18) . . . . ?
P2 C25 C30 C29 -176.76(19) . . . . ?
P2 C19 C20 C21 -177.9(2) . . . . ?
P2 C18 C4 N1 -11.4(3) . . . . ?
P2 C18 C4 C3 173.2(2) . . . . ?
O1 C31 C36 O2 -1.1(3) . . . . ?
O1 C31 C36 C35 179.7(3) . . . . ?
O1 C31 C32 C33 179.8(2) . . . . ?
O2 C36 C35 C34 -178.6(3) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 C1 C5 P1 -16.9(3) . . . . ?
C38 C37 B1 O1 -8.7(3) . . . . ?
C38 C37 B1 O2 166.3(3) . . . . ?
C38 C39 C44 C43 176.9(2) . . . . ?
C31 O1 B1 O2 -4.2(3) . . . . ?
C31 O1 B1 C37 171.8(2) . . . . ?
C31 C36 C35 C34 0.4(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C11 C6 C7 C8 57.1(3) . . . . ?
C6 P1 C5 C1 -94.91(18) . . . . ?
C6 P1 C12 C17 -82.2(2) . . . . ?
C6 P1 C12 C13 45.5(2) . . . . ?
C6 C11 C10 C9 56.6(3) . . . . ?
C24 C19 C20 C21 57.5(3) . . . . ?
C24 C23 C22 C21 -54.9(4) . . . . ?
C1 N1 C4 C3 -0.4(3) . . . . ?
C1 N1 C4 C18 -176.8(2) . . . . ?
C25 P2 C19 C24 -67.8(2) . . . . ?
C25 P2 C19 C20 168.12(19) . . . . ?
C25 P2 C18 C4 132.60(18) . . . . ?
C25 C26 C27 C28 51.9(3) . . . . ?
C25 C30 C29 C28 -59.9(3) . . . . ?
C37 C38 C39 C40 -34.3(3) . . . . ?
C37 C38 C39 C44 148.1(2) . . . . ?
C40 C41 C42 C43 -1.6(4) . . . . ?
C40 C39 C44 C43 -0.8(4) . . . . ?
C41 C40 C39 C38 -177.1(2) . . . . ?
C41 C40 C39 C44 0.6(4) . . . . ?
C41 C42 C43 C44 1.4(4) . . . . ?
C36 O2 B1 O1 3.5(3) . . . . ?
C36 O2 B1 C37 -171.8(3) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
C42 C43 C44 C39 -0.2(4) . . . . ?
C26 C25 C30 C29 56.1(3) . . . . ?
C26 C27 C28 C29 -54.2(3) . . . . ?
C30 C25 C26 C27 -52.2(3) . . . . ?
C30 C29 C28 C27 58.2(3) . . . . ?
C39 C38 C37 B1 -178.2(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C19 P2 C25 C26 -52.1(2) . . . . ?
C19 P2 C25 C30 -176.57(17) . . . . ?
C19 P2 C18 C4 -118.41(18) . . . . ?
C19 C24 C23 C22 55.6(3) . . . . ?
C19 C20 C21 C22 -56.9(3) . . . . ?
C32 C31 C36 O2 178.5(2) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C23 C24 C19 P2 178.16(19) . . . . ?
C23 C24 C19 C20 -57.1(3) . . . . ?
C23 C22 C21 C20 55.9(3) . . . . ?
C8 C9 C10 C11 -54.4(3) . . . . ?
C2 C1 C5 P1 167.8(2) . . . . ?
C2 C3 C4 N1 0.7(3) . . . . ?
C2 C3 C4 C18 176.5(3) . . . . ?
C9 C8 C7 C6 -56.2(3) . . . . ?
C18 P2 C25 C26 55.5(2) . . . . ?
C18 P2 C25 C30 -69.0(2) . . . . ?
C18 P2 C19 C24 -175.85(18) . . . . ?
C18 P2 C19 C20 60.1(2) . . . . ?
C4 N1 C1 C2 -0.1(3) . . . . ?
C4 N1 C1 C5 -176.5(2) . . . . ?
C4 C3 C2 C1 -0.8(3) . . . . ?
C5 P1 C6 C11 66.64(18) . . . . ?
C5 P1 C6 C7 -59.7(2) . . . . ?
C5 P1 C12 C17 31.1(2) . . . . ?
C5 P1 C12 C13 158.81(19) . . . . ?
C5 C1 C2 C3 176.2(3) . . . . ?
C7 C8 C9 C10 54.5(3) . . . . ?
C35 C34 C33 C32 -0.8(5) . . . . ?
C17 C16 C15 C14 55.7(4) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C10 C11 C6 P1 170.73(18) . . . . ?
C10 C11 C6 C7 -57.7(3) . . . . ?
C13 C14 C15 C16 -55.5(4) . . . . ?
C12 P1 C6 C11 179.48(17) . . . . ?
C12 P1 C6 C7 53.2(2) . . . . ?
C12 P1 C5 C1 150.15(17) . . . . ?
C12 C17 C16 C15 -55.9(3) . . . . ?
C12 C13 C14 C15 55.7(4) . . . . ?
C16 C17 C12 P1 -176.1(2) . . . . ?
C16 C17 C12 C13 56.6(3) . . . . ?
C14 C13 C12 P1 172.3(2) . . . . ?
C14 C13 C12 C17 -56.8(3) . . . . ?
B1 O1 C31 C36 3.2(3) . . . . ?
B1 O1 C31 C32 -176.3(3) . . . . ?
B1 O2 C36 C31 -1.5(3) . . . . ?
B1 O2 C36 C35 177.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.818
####################################################################### 
# 
# 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_hpd449e
_database_code_depnum_ccdc_archive 'CCDC 2204992'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 B Fe N O2 P2'
_chemical_formula_sum            'C45 H69 B Fe N O2 P2'
_chemical_formula_weight         784.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C N H P'
_chemical_oxdiff_usercomment     'Ana Sample'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.5218(11)
_cell_length_b                   10.8538(5)
_cell_length_c                   23.1258(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.548(3)
_cell_angle_gamma                90
_cell_volume                     9163.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12789
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      72.7390
_cell_measurement_theta_min      2.4070
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-19 2 8 0.0345
-5 -2 14 0.0026
-8 4 11 0.0244
-19 2 8 0.0095
-15 0 12 0.0249
1 -3 13 0.0385
-18 4 -2 0.0270
-21 -1 7 0.0042
14 3 11 0.0339
-21 1 8 0.0327
-7 -3 -13 0.0393
-21 -2 5 0.0296
23 0 -5 0.0084

_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-19.1402 2.0193 8.0200 -0.1418 -0.1526 0.9781
-4.7908 -2.1807 14.0355 0.4814 0.5092 0.7134
-8.1912 3.8819 11.4922 -0.3852 0.3631 0.8484
-18.9897 1.9343 8.2628 -0.1274 -0.1375 0.9823
-14.5098 0.2154 12.0925 0.1471 0.1583 0.9764
1.1423 -3.2352 13.3073 0.6058 0.6361 0.4779
-18.3895 4.2474 -2.4003 -0.5775 -0.6059 0.5472
-20.9601 -1.4406 6.6875 0.3285 -0.3151 0.8904
13.7725 2.6937 10.5481 -0.2818 0.9520 0.1193
-20.5641 0.5315 7.7115 0.0651 -0.2286 0.9713
-6.8186 -2.8273 -12.9185 0.2562 -0.8627 -0.4361
-21.1770 -2.1886 5.2924 0.4166 -0.3985 0.8171
22.6342 0.1230 -4.8401 -0.1269 0.4371 -0.8904

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43546
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.541
_diffrn_reflns_theta_min         3.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -5.00   0.50   42.00    --  -46.62 114.00  39.00  156
  2  ω    -51.00 -17.00   0.50  168.00    --  -88.50  45.00   0.00   68
  3  ω    -46.00 -21.00   0.50  168.00    --  -88.50  45.00 -90.00   50
  4  ω    -45.00 -16.00   0.50  168.00    --  -88.50  45.00-150.00   58
  5  ω    -50.00 -18.00   0.50  168.00    --  -88.50  45.00-120.00   64
  6  ω    -51.00 -25.00   0.50  168.00    --  -88.50  45.00-180.00   52
  7  ω   -116.00 -35.00   0.50   42.00    --  -46.62 169.00-176.00  162
  8  ω    102.00 178.00   0.50  168.00    --  106.69 114.00  39.00  152
  9  ω    131.00 178.00   0.50  168.00    --  106.69  30.00-150.00   94
 10  ω     91.00 128.00   0.50  168.00    --  106.69  30.00-150.00   74
 11  ω     75.00 100.00   0.50  168.00    --  106.69 -77.00 -30.00   50
 12  ω     83.00 109.00   0.50  168.00    --  106.69-125.00   0.00   52
 13  ω     41.00  71.00   0.50  168.00    --  106.69 -61.00 -30.00   60
 14  ω     43.00  71.00   0.50  168.00    --  106.69 -77.00 -30.00   56
 15  ω     34.00 109.00   0.50  168.00    --  106.69-114.00 -50.00  150
 16  ω     40.00  76.00   0.50  168.00    --  106.69-125.00   0.00   72
 17  ω     34.00  59.00   0.50  168.00    --  106.69 -61.00   0.00   50
 18  ω     34.00  59.00   0.50  168.00    --  106.69 -61.00  90.00   50
 19  ω     42.00  68.00   0.50  168.00    --  106.69 -61.00 120.00   52
 20  ω     57.00 123.00   0.50   42.00    --   46.62-169.00 165.00  132
 21  ω     57.00 143.00   0.50  168.00    --  106.69-169.00 165.00  172
 22  ω     27.00  90.00   0.50   42.00    --   46.62-114.00 -50.00  126
 23  ω     35.00  61.00   0.50  168.00    --  106.69 -61.00-150.00   52
 24  ω     67.00 149.00   0.50  168.00    --  106.69 169.00-176.00  164
 25  ω    -70.00 -22.00   0.50  168.00    --  -88.50  61.00 150.00   96
 26  ω   -116.00 -84.00   0.50   42.00    --  -46.62 -57.00 -30.00   64
 27  ω   -114.00 -84.00   0.50   42.00    --  -46.62 -57.00 -60.00   60
 28  ω   -117.00 -85.00   0.50   42.00    --  -46.62 -57.00 -90.00   64
 29  ω   -112.00 -86.00   0.50   42.00    --  -46.62 -57.00-150.00   52
 30  ω   -116.00 -85.00   0.50   42.00    --  -46.62 -57.00-180.00   62
 31  ω   -160.00 -80.00   0.50  168.00    --  -88.50-114.00 -50.00  160
 32  ω   -119.00 -94.00   0.50   42.00    --  -46.62-125.00   0.00   50
 33  ω   -119.00 -45.00   0.50   42.00    --  -46.62-169.00 165.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023122000
_diffrn_orient_matrix_UB_12      -0.1392576000
_diffrn_orient_matrix_UB_13      0.0118698000
_diffrn_orient_matrix_UB_21      0.0295853000
_diffrn_orient_matrix_UB_22      0.0127750000
_diffrn_orient_matrix_UB_23      0.0483659000
_diffrn_orient_matrix_UB_31      -0.0299905000
_diffrn_orient_matrix_UB_32      0.0240372000
_diffrn_orient_matrix_UB_33      0.0443279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6881
_reflns_number_total             9146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.099
_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)+(0.0350P)²+51.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C44B) = Uanis(C44A) = Uanis(C45B) = Uanis(C43B) = Uanis(C43A) =
Uanis(C45A)
3. Others
 Fixed Sof: H13A(0.6) H13B(0.6) H13C(0.4) H13D(0.4) H16A(0.6) H16B(0.6)
 H16C(0.4) H16D(0.4) H12A(0.4) H12(0.6) C44B(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 C43B(0.5) C15B(0.6) H15A(0.6) H15B(0.6) C17B(0.6) H17B(0.6) C14A(0.6)
 H14A(0.6) H14B(0.6) C45B(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C42A(0.5)
 H42A(0.5) H42B(0.5) H42C(0.5) C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
 C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C17A(0.4) H17A(0.4) C14B(0.4)
 H14C(0.4) H14D(0.4) C15A(0.4) H15C(0.4) H15D(0.4) C45A(0.5) H45D(0.5)
 H45E(0.5) H45F(0.5) C43A(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 C44A(0.5) H44D(0.5) H44E(0.5) H44F(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C25(H25), C6(H6), C12(H12A), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C20(H20A,H20B), C29(H29A,H29B), C28(H28A,H28B), C26(H26A,
 H26B), C18(H18A,H18B), C24(H24A,H24B), C21(H21A,H21B), C27(H27A,H27B), C5(H5A,
 H5B), C22(H22A,H22B), C13(H13A,H13B), C13(H13C,H13D), C11(H11A,H11B), C23(H23A,
 H23B), C10(H10A,H10B), C7(H7A,H7B), C16(H16A,H16B), C16(H16C,H16D), C9(H9A,
 H9B), C8(H8A,H8B), C15B(H15A,H15B), C14A(H14A,H14B), C14B(H14C,H14D),
 C15A(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C38(H38), C3(H3), C35(H35), C2(H2), C37(H37), C36(H36), C17B(H17B),
 C17A(H17A)
4.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C44B(H44A,H44B,H44C), C45B(H45A,H45B,H45C), C42A(H42A,
 H42B,H42C), C41A(H41A,H41B,H41C), C42B(H42D,H42E,H42F), C45A(H45D,H45E,H45F),
 C41B(H41D,H41E,H41F), C44A(H44D,H44E,H44F)
;
_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 0.37843(2) 0.64872(5) 0.59394(2) 0.01748(14) Uani 1 1 d . . . . .
P2 P 0.35635(2) 0.66648(8) 0.50065(4) 0.01809(19) Uani 1 1 d . . . . .
P1 P 0.40727(2) 0.70110(9) 0.67932(4) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.40238(6) 0.4476(2) 0.57529(11) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.42028(8) 0.7308(3) 0.56146(12) 0.0204(6) Uani 1 1 d . . . . .
O2 O 0.38223(7) 0.2490(3) 0.57624(15) 0.0400(8) Uani 1 1 d . . . . .
C1 C 0.45104(9) 0.7726(3) 0.59158(15) 0.0210(7) Uani 1 1 d . . . . .
C19 C 0.32717(10) 0.8022(3) 0.48516(15) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.304367 0.789087 0.505672 0.025 Uiso 1 1 calc R U . . .
C25 C 0.33422(9) 0.5323(3) 0.46498(16) 0.0221(8) Uani 1 1 d . . . . .
H25 H 0.347056 0.460467 0.481336 0.027 Uiso 1 1 calc R U . . .
C31 C 0.33754(9) 0.5445(3) 0.62285(15) 0.0192(7) Uani 1 1 d . . . . .
C4 C 0.42660(9) 0.7464(3) 0.50334(16) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.30697(9) 0.6059(3) 0.65301(15) 0.0188(7) Uani 1 1 d . . . . .
C30 C 0.29441(9) 0.5173(3) 0.48343(16) 0.0227(8) Uani 1 1 d . . . . .
H30A H 0.293166 0.524130 0.525154 0.027 Uiso 1 1 calc R U . . .
H30B H 0.279392 0.581996 0.466169 0.027 Uiso 1 1 calc R U . . .
C32 C 0.33870(9) 0.4200(3) 0.61465(15) 0.0215(8) Uani 1 1 d . . . . .
C20 C 0.31613(10) 0.8278(3) 0.42186(16) 0.0244(8) Uani 1 1 d . . . . .
H20A H 0.337940 0.841071 0.399643 0.029 Uiso 1 1 calc R U . . .
H20B H 0.303278 0.756967 0.405790 0.029 Uiso 1 1 calc R U . . .
C34 C 0.29279(10) 0.7184(4) 0.63369(16) 0.0260(8) Uani 1 1 d . . . . .
H34 H 0.301574 0.752684 0.599915 0.031 Uiso 1 1 calc R U . . .
C38 C 0.29357(10) 0.5587(4) 0.70415(16) 0.0259(8) Uani 1 1 d . . . . .
H38 H 0.302610 0.484353 0.718486 0.031 Uiso 1 1 calc R U . . .
C3 C 0.46052(9) 0.7985(4) 0.49675(17) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.471182 0.818648 0.461934 0.031 Uiso 1 1 calc R U . . .
C29 C 0.28010(11) 0.3917(4) 0.46381(17) 0.0292(9) Uani 1 1 d . . . . .
H29A H 0.294353 0.327519 0.483009 0.035 Uiso 1 1 calc R U . . .
H29B H 0.254838 0.382770 0.475052 0.035 Uiso 1 1 calc R U . . .
C6 C 0.38913(10) 0.8371(4) 0.71737(15) 0.0234(8) Uani 1 1 d . . . . .
H6 H 0.408858 0.869140 0.742717 0.028 Uiso 1 1 calc R U . . .
C35 C 0.26599(10) 0.7806(4) 0.66337(17) 0.0307(9) Uani 1 1 d . . . . .
H35 H 0.256840 0.855000 0.649164 0.037 Uiso 1 1 calc R U . . .
C2 C 0.47617(10) 0.8158(4) 0.55265(18) 0.0284(9) Uani 1 1 d . . . . .
H2 H 0.498994 0.849827 0.561620 0.034 Uiso 1 1 calc R U . . .
C28 C 0.28229(11) 0.3760(4) 0.39895(17) 0.0309(9) Uani 1 1 d . . . . .
H28A H 0.266332 0.435436 0.379679 0.037 Uiso 1 1 calc R U . . .
H28B H 0.273887 0.294119 0.388180 0.037 Uiso 1 1 calc R U . . .
C39 C 0.30779(10) 0.3305(4) 0.62644(18) 0.0279(9) Uani 1 1 d . . . . .
H39A H 0.312127 0.291839 0.663326 0.042 Uiso 1 1 calc R U . . .
H39B H 0.306738 0.268750 0.596722 0.042 Uiso 1 1 calc R U . . .
H39C H 0.284976 0.374400 0.626718 0.042 Uiso 1 1 calc R U . . .
C26 C 0.33688(11) 0.5173(4) 0.39941(16) 0.0286(9) Uani 1 1 d . . . . .
H26A H 0.323553 0.583617 0.380160 0.034 Uiso 1 1 calc R U . . .
H26B H 0.362330 0.522965 0.388759 0.034 Uiso 1 1 calc R U . . .
C40 C 0.43328(10) 0.3715(4) 0.55710(19) 0.0324(10) Uani 1 1 d . . . . .
C18 C 0.39846(10) 0.6996(4) 0.46075(16) 0.0275(8) Uani 1 1 d . . . . .
H18A H 0.407166 0.625371 0.442271 0.033 Uiso 1 1 calc R U . . .
H18B H 0.393509 0.761072 0.431090 0.033 Uiso 1 1 calc R U . . .
C37 C 0.26652(10) 0.6221(4) 0.73450(17) 0.0310(9) Uani 1 1 d . . . . .
H37 H 0.257822 0.589176 0.768634 0.037 Uiso 1 1 calc R U . . .
C24 C 0.34537(11) 0.9158(4) 0.51243(17) 0.0280(8) Uani 1 1 d . . . . .
H24A H 0.351076 0.899476 0.552920 0.034 Uiso 1 1 calc R U . . .
H24B H 0.368172 0.932359 0.493341 0.034 Uiso 1 1 calc R U . . .
C21 C 0.29151(11) 0.9412(4) 0.41718(17) 0.0282(9) Uani 1 1 d . . . . .
H21A H 0.286087 0.958462 0.376700 0.034 Uiso 1 1 calc R U . . .
H21B H 0.268551 0.924027 0.435722 0.034 Uiso 1 1 calc R U . . .
C27 C 0.32121(11) 0.3939(4) 0.37924(18) 0.0329(9) Uani 1 1 d . . . . .
H27A H 0.321529 0.389842 0.337359 0.039 Uiso 1 1 calc R U . . .
H27B H 0.336506 0.327794 0.394537 0.039 Uiso 1 1 calc R U . . .
C5 C 0.45210(10) 0.7605(4) 0.65505(17) 0.0338(10) Uani 1 1 d . . . . .
H5A H 0.457090 0.840069 0.672668 0.041 Uiso 1 1 calc R U . . .
H5B H 0.471517 0.704273 0.666985 0.041 Uiso 1 1 calc R U . . .
C36 C 0.25284(10) 0.7322(4) 0.71405(17) 0.0330(10) Uani 1 1 d . . . . .
H36 H 0.234913 0.773830 0.734137 0.040 Uiso 1 1 calc R U . . .
C22 C 0.30906(13) 1.0529(4) 0.44495(19) 0.0371(10) Uani 1 1 d . . . . .
H22A H 0.291829 1.120937 0.443592 0.045 Uiso 1 1 calc R U . . .
H22B H 0.330302 1.076685 0.423258 0.045 Uiso 1 1 calc R U . . .
C13 C 0.44477(12) 0.6479(4) 0.78618(17) 0.0324(9) Uani 1 1 d . . . . .
H13A H 0.428996 0.692938 0.811804 0.039 Uiso 0.6 1 calc R U P A 1
H13B H 0.462188 0.705552 0.770499 0.039 Uiso 0.6 1 calc R U P A 1
H13C H 0.434886 0.727916 0.795955 0.039 Uiso 0.4 1 calc R U P B 2
H13D H 0.469595 0.659889 0.773411 0.039 Uiso 0.4 1 calc R U P B 2
C11 C 0.37932(12) 0.9377(4) 0.67342(18) 0.0339(9) Uani 1 1 d . . . . .
H11A H 0.400719 0.956668 0.651131 0.041 Uiso 1 1 calc R U . . .
H11B H 0.360402 0.907150 0.646874 0.041 Uiso 1 1 calc R U . . .
C23 C 0.32078(13) 1.0282(4) 0.50752(18) 0.0346(10) Uani 1 1 d . . . . .
H23A H 0.333741 1.099495 0.522961 0.042 Uiso 1 1 calc R U . . .
H23B H 0.299215 1.015446 0.530361 0.042 Uiso 1 1 calc R U . . .
B1 B 0.37402(11) 0.3690(4) 0.58861(18) 0.0222(9) Uani 1 1 d . . . . .
C10 C 0.36583(14) 1.0551(5) 0.7021(2) 0.0520(13) Uani 1 1 d . . . . .
H10A H 0.359006 1.115124 0.672631 0.062 Uiso 1 1 calc R U . . .
H10B H 0.385323 1.090061 0.726207 0.062 Uiso 1 1 calc R U . . .
C7 C 0.35643(11) 0.8100(5) 0.75511(19) 0.0404(11) Uani 1 1 d . . . . .
H7A H 0.363828 0.752679 0.785409 0.048 Uiso 1 1 calc R U . . .
H7B H 0.337231 0.771234 0.731713 0.048 Uiso 1 1 calc R U . . .
C16 C 0.42001(15) 0.3917(5) 0.7865(2) 0.0499(13) Uani 1 1 d . . . . .
H16A H 0.403528 0.326831 0.798281 0.060 Uiso 0.6 1 calc R U P C 1
H16B H 0.438654 0.355670 0.762685 0.060 Uiso 0.6 1 calc R U P C 1
H16C H 0.397535 0.409658 0.806292 0.060 Uiso 0.4 1 calc R U P D 2
H16D H 0.421006 0.303993 0.778688 0.060 Uiso 0.4 1 calc R U P D 2
C12 C 0.42166(18) 0.5920(5) 0.7368(2) 0.0608(17) Uani 1 1 d . . . . .
H12A H 0.398482 0.593863 0.757181 0.073 Uiso 0.4 1 calc R U P E 2
H12 H 0.440612 0.546246 0.716674 0.073 Uiso 0.6 1 calc R U P F 1
C44B C 0.4371(3) 0.1296(10) 0.5594(4) 0.0346(9) Uani 0.5 1 d . . P G 1
H44A H 0.437842 0.127585 0.600887 0.052 Uiso 0.5 1 calc R U P G 1
H44B H 0.461606 0.132271 0.545482 0.052 Uiso 0.5 1 calc R U P G 1
H44C H 0.424961 0.057007 0.544798 0.052 Uiso 0.5 1 calc R U P G 1
C9 C 0.33275(14) 1.0264(6) 0.7390(3) 0.0645(17) Uani 1 1 d . . . . .
H9A H 0.325353 1.100607 0.758958 0.077 Uiso 1 1 calc R U . . .
H9B H 0.312436 1.000124 0.714087 0.077 Uiso 1 1 calc R U . . .
C8 C 0.34134(13) 0.9273(6) 0.7826(2) 0.0586(16) Uani 1 1 d . . . . .
H8A H 0.319247 0.907108 0.802943 0.070 Uiso 1 1 calc R U . . .
H8B H 0.359183 0.958494 0.810804 0.070 Uiso 1 1 calc R U . . .
C43B C 0.4153(2) 0.2485(8) 0.5377(4) 0.0346(9) Uani 0.5 1 d . . P G 1
C15B C 0.4379(2) 0.4540(8) 0.8402(4) 0.0326(19) Uani 0.6 1 d . . P H 1
H15A H 0.419294 0.493930 0.862722 0.039 Uiso 0.6 1 calc R U P H 1
H15B H 0.450058 0.392538 0.864378 0.039 Uiso 0.6 1 calc R U P H 1
C17B C 0.39815(19) 0.4940(6) 0.7515(3) 0.0293(15) Uani 0.6 1 d . . P H 1
H17B H 0.373284 0.490267 0.741871 0.035 Uiso 0.6 1 calc R U P H 1
C14A C 0.4654(2) 0.5481(7) 0.8206(3) 0.0304(15) Uani 0.6 1 d . . P H 1
H14A H 0.483435 0.509099 0.796536 0.036 Uiso 0.6 1 calc R U P H 1
H14B H 0.478093 0.584393 0.853841 0.036 Uiso 0.6 1 calc R U P H 1
C45B C 0.4060(2) 0.2471(8) 0.4756(4) 0.0346(9) Uani 0.5 1 d . . P G 1
H45A H 0.391905 0.174842 0.466405 0.052 Uiso 0.5 1 calc R U P G 1
H45B H 0.428157 0.246383 0.454073 0.052 Uiso 0.5 1 calc R U P G 1
H45C H 0.392031 0.319268 0.465670 0.052 Uiso 0.5 1 calc R U P G 1
C42A C 0.4559(2) 0.3543(8) 0.6166(4) 0.036(2) Uani 0.5 1 d . . P G 1
H42A H 0.464212 0.433246 0.630424 0.053 Uiso 0.5 1 calc R U P G 1
H42B H 0.476666 0.302074 0.610492 0.053 Uiso 0.5 1 calc R U P G 1
H42C H 0.440497 0.317370 0.644776 0.053 Uiso 0.5 1 calc R U P G 1
C41A C 0.4569(2) 0.4349(7) 0.5165(5) 0.037(2) Uani 0.5 1 d . . P G 1
H41A H 0.442868 0.456177 0.482189 0.056 Uiso 0.5 1 calc R U P G 1
H41B H 0.476689 0.381541 0.506381 0.056 Uiso 0.5 1 calc R U P G 1
H41C H 0.466560 0.508389 0.534150 0.056 Uiso 0.5 1 calc R U P G 1
C42B C 0.4682(2) 0.4309(10) 0.5707(5) 0.048(3) Uani 0.5 1 d . . P G 2
H42D H 0.467847 0.513525 0.555805 0.073 Uiso 0.5 1 calc R U P G 2
H42E H 0.487581 0.385447 0.553282 0.073 Uiso 0.5 1 calc R U P G 2
H42F H 0.472205 0.433019 0.611851 0.073 Uiso 0.5 1 calc R U P G 2
C17A C 0.4219(3) 0.4683(10) 0.7282(4) 0.030(2) Uani 0.4 1 d . . P H 2
H17A H 0.423116 0.432076 0.691880 0.036 Uiso 0.4 1 calc R U P H 2
C14B C 0.4456(3) 0.5627(11) 0.8424(5) 0.032(2) Uani 0.4 1 d . . P H 2
H14C H 0.464234 0.591742 0.869824 0.038 Uiso 0.4 1 calc R U P H 2
H14D H 0.422094 0.565392 0.860824 0.038 Uiso 0.4 1 calc R U P H 2
C15A C 0.4541(4) 0.4331(12) 0.8239(6) 0.036(3) Uani 0.4 1 d . . P H 2
H15C H 0.457514 0.379920 0.857353 0.044 Uiso 0.4 1 calc R U P H 2
H15D H 0.476073 0.430969 0.801386 0.044 Uiso 0.4 1 calc R U P H 2
C45A C 0.4433(2) 0.2141(8) 0.6312(4) 0.0346(9) Uani 0.5 1 d . . P G 2
H45D H 0.440529 0.282799 0.656821 0.052 Uiso 0.5 1 calc R U P G 2
H45E H 0.468834 0.199763 0.625170 0.052 Uiso 0.5 1 calc R U P G 2
H45F H 0.432606 0.142022 0.647912 0.052 Uiso 0.5 1 calc R U P G 2
C43A C 0.4233(2) 0.2432(8) 0.5712(4) 0.0346(9) Uani 0.5 1 d . . P G 2
C41B C 0.4283(3) 0.3847(13) 0.4862(4) 0.063(3) Uani 0.5 1 d . . P G 2
H41D H 0.408286 0.333760 0.472810 0.094 Uiso 0.5 1 calc R U P G 2
H41E H 0.450365 0.359076 0.468184 0.094 Uiso 0.5 1 calc R U P G 2
H41F H 0.423180 0.469084 0.476386 0.094 Uiso 0.5 1 calc R U P G 2
C44A C 0.4308(3) 0.1360(10) 0.5362(4) 0.0346(9) Uani 0.5 1 d . . P G 2
H44D H 0.422055 0.063523 0.555170 0.052 Uiso 0.5 1 calc R U P G 2
H44E H 0.456764 0.129156 0.531276 0.052 Uiso 0.5 1 calc R U P G 2
H44F H 0.418701 0.144354 0.499098 0.052 Uiso 0.5 1 calc R U P G 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 2.2909(10) . ?
Fe1 P1 2.2845(10) . ?
Fe1 O1 2.395(3) . ?
Fe1 N1 1.938(3) . ?
Fe1 C31 2.003(3) . ?
P2 C19 1.848(4) . ?
P2 C25 1.849(4) . ?
P2 C18 1.850(4) . ?
P1 C6 1.851(4) . ?
P1 C5 1.860(4) . ?
P1 C12 1.846(5) . ?
O1 C40 1.469(4) . ?
O1 B1 1.383(5) . ?
N1 C1 1.382(4) . ?
N1 C4 1.380(5) . ?
O2 B1 1.369(5) . ?
O2 C43B 1.519(8) . ?
O2 C43A 1.508(9) . ?
C1 C2 1.385(5) . ?
C1 C5 1.473(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.533(5) . ?
C19 C24 1.528(5) . ?
C25 H25 0.9800 . ?
C25 C30 1.535(5) . ?
C25 C26 1.531(5) . ?
C31 C33 1.490(5) . ?
C31 C32 1.365(5) . ?
C4 C3 1.374(5) . ?
C4 C18 1.493(5) . ?
C33 C34 1.395(5) . ?
C33 C38 1.390(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.525(5) . ?
C32 C39 1.519(5) . ?
C32 B1 1.541(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.407(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.412(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.514(6) . ?
C6 H6 0.9800 . ?
C6 C11 1.527(6) . ?
C6 C7 1.527(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(6) . ?
C2 H2 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.517(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.525(6) . ?
C40 C43B 1.549(10) . ?
C40 C42A 1.598(10) . ?
C40 C41A 1.464(8) . ?
C40 C42B 1.456(10) . ?
C40 C43A 1.479(10) . ?
C40 C41B 1.651(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.375(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.518(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.507(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C36 H36 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.521(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C12 1.526(6) . ?
C13 C14A 1.530(8) . ?
C13 C14B 1.594(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.524(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.530(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.533(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C15B 1.543(10) . ?
C16 C17B 1.578(8) . ?
C16 C17A 1.587(11) . ?
C16 C15A 1.562(13) . ?
C12 H12A 0.9800 . ?
C12 H12 0.9800 . ?
C12 C17B 1.415(8) . ?
C12 C17A 1.358(11) . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C44B C43B 1.590(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.502(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C43B C45B 1.467(13) . ?
C15B H15A 0.9700 . ?
C15B H15B 0.9700 . ?
C15B C14A 1.512(11) . ?
C17B H17B 0.9300 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C45B H45A 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H45C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C17A H17A 0.9300 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B C15A 1.504(18) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C45A C43A 1.583(13) . ?
C43A C44A 1.446(14) . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

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 O1 91.61(7) . . ?
P1 Fe1 P2 159.30(4) . . ?
P1 Fe1 O1 102.73(7) . . ?
N1 Fe1 P2 81.81(9) . . ?
N1 Fe1 P1 82.57(9) . . ?
N1 Fe1 O1 93.08(11) . . ?
N1 Fe1 C31 172.77(14) . . ?
C31 Fe1 P2 96.61(10) . . ?
C31 Fe1 P1 100.52(10) . . ?
C31 Fe1 O1 79.89(12) . . ?
C19 P2 Fe1 115.85(12) . . ?
C19 P2 C25 107.40(16) . . ?
C19 P2 C18 103.36(18) . . ?
C25 P2 Fe1 119.49(12) . . ?
C25 P2 C18 106.86(17) . . ?
C18 P2 Fe1 102.11(12) . . ?
C6 P1 Fe1 116.55(12) . . ?
C6 P1 C5 101.32(19) . . ?
C5 P1 Fe1 102.38(13) . . ?
C12 P1 Fe1 125.35(16) . . ?
C12 P1 C6 105.5(2) . . ?
C12 P1 C5 101.8(2) . . ?
C40 O1 Fe1 148.3(2) . . ?
B1 O1 Fe1 104.1(2) . . ?
B1 O1 C40 107.6(3) . . ?
C1 N1 Fe1 126.5(2) . . ?
C4 N1 Fe1 126.0(2) . . ?
C4 N1 C1 107.2(3) . . ?
B1 O2 C43B 107.9(4) . . ?
B1 O2 C43A 106.3(4) . . ?
N1 C1 C2 109.1(3) . . ?
N1 C1 C5 118.2(3) . . ?
C2 C1 C5 132.7(3) . . ?
P2 C19 H19 106.5 . . ?
C20 C19 P2 117.7(2) . . ?
C20 C19 H19 106.5 . . ?
C24 C19 P2 108.7(2) . . ?
C24 C19 H19 106.5 . . ?
C24 C19 C20 110.4(3) . . ?
P2 C25 H25 104.8 . . ?
C30 C25 P2 111.4(2) . . ?
C30 C25 H25 104.8 . . ?
C26 C25 P2 119.1(3) . . ?
C26 C25 H25 104.8 . . ?
C26 C25 C30 110.5(3) . . ?
C33 C31 Fe1 118.6(3) . . ?
C32 C31 Fe1 119.1(2) . . ?
C32 C31 C33 122.3(3) . . ?
N1 C4 C18 118.1(3) . . ?
C3 C4 N1 109.5(3) . . ?
C3 C4 C18 132.3(3) . . ?
C34 C33 C31 121.2(3) . . ?
C38 C33 C31 121.2(3) . . ?
C38 C33 C34 117.3(3) . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 C25 109.4(3) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C32 C39 125.6(3) . . ?
C31 C32 B1 116.0(3) . . ?
C39 C32 B1 118.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.7(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.9(4) . . ?
C35 C34 H34 119.0 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 111.6(3) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
P1 C6 H6 107.5 . . ?
C11 C6 P1 109.5(2) . . ?
C11 C6 H6 107.5 . . ?
C7 C6 P1 114.4(3) . . ?
C7 C6 H6 107.5 . . ?
C7 C6 C11 110.2(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C1 C2 C3 106.9(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C29 C28 C27 111.0(3) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.3(3) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
O1 C40 C43B 104.2(4) . . ?
O1 C40 C42A 101.7(4) . . ?
O1 C40 C43A 105.7(4) . . ?
O1 C40 C41B 99.8(5) . . ?
C43B C40 C42A 110.7(6) . . ?
C41A C40 O1 112.9(4) . . ?
C41A C40 C43B 118.2(6) . . ?
C41A C40 C42A 107.9(6) . . ?
C42B C40 O1 111.4(5) . . ?
C42B C40 C43A 126.2(7) . . ?
C42B C40 C41B 104.4(7) . . ?
C43A C40 C41B 106.2(7) . . ?
P2 C18 H18A 110.2 . . ?
P2 C18 H18B 110.2 . . ?
C4 C18 P2 107.7(2) . . ?
C4 C18 H18A 110.2 . . ?
C4 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C19 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C19 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.1(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C28 C27 C26 111.6(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
P1 C5 H5A 109.8 . . ?
P1 C5 H5B 109.8 . . ?
C1 C5 P1 109.4(3) . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.6(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
H13C C13 H13D 107.9 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 H13C 109.2 . . ?
C12 C13 H13D 109.2 . . ?
C12 C13 C14A 111.3(4) . . ?
C12 C13 C14B 112.2(5) . . ?
C14A C13 H13A 109.4 . . ?
C14A C13 H13B 109.4 . . ?
C14B C13 H13C 109.2 . . ?
C14B C13 H13D 109.2 . . ?
C6 C11 H11A 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 C6 112.4(4) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C24 C23 C22 111.3(3) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O1 B1 C32 120.4(3) . . ?
O2 B1 O1 111.8(3) . . ?
O2 B1 C32 127.9(3) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C11 C10 C9 110.0(4) . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C6 C7 C8 111.9(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H16A C16 H16B 108.5 . . ?
H16C C16 H16D 108.8 . . ?
C15B C16 H16A 110.2 . . ?
C15B C16 H16B 110.2 . . ?
C15B C16 C17B 107.6(5) . . ?
C17B C16 H16A 110.2 . . ?
C17B C16 H16B 110.2 . . ?
C17A C16 H16C 110.6 . . ?
C17A C16 H16D 110.6 . . ?
C15A C16 H16C 110.6 . . ?
C15A C16 H16D 110.6 . . ?
C15A C16 C17A 105.5(7) . . ?
P1 C12 H12A 95.7 . . ?
P1 C12 H12 100.0 . . ?
C13 C12 P1 115.1(3) . . ?
C13 C12 H12A 95.7 . . ?
C13 C12 H12 100.0 . . ?
C17B C12 P1 119.5(4) . . ?
C17B C12 C13 116.5(5) . . ?
C17B C12 H12 100.0 . . ?
C17A C12 P1 122.1(5) . . ?
C17A C12 C13 119.7(6) . . ?
C17A C12 H12A 95.7 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 C10 111.5(4) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 C7 112.8(4) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O2 C43B C40 99.5(5) . . ?
O2 C43B C44B 102.6(7) . . ?
C40 C43B C44B 113.8(7) . . ?
C45B C43B O2 114.1(7) . . ?
C45B C43B C40 112.1(7) . . ?
C45B C43B C44B 113.6(8) . . ?
C16 C15B H15A 109.9 . . ?
C16 C15B H15B 109.9 . . ?
H15A C15B H15B 108.3 . . ?
C14A C15B C16 109.0(6) . . ?
C14A C15B H15A 109.9 . . ?
C14A C15B H15B 109.9 . . ?
C16 C17B H17B 124.7 . . ?
C12 C17B C16 110.5(5) . . ?
C12 C17B H17B 124.7 . . ?
C13 C14A H14A 110.1 . . ?
C13 C14A H14B 110.1 . . ?
C15B C14A C13 108.2(6) . . ?
C15B C14A H14A 110.1 . . ?
C15B C14A H14B 110.1 . . ?
H14A C14A H14B 108.4 . . ?
C43B C45B H45A 109.5 . . ?
C43B C45B H45B 109.5 . . ?
C43B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C16 C17A H17A 123.4 . . ?
C12 C17A C16 113.1(7) . . ?
C12 C17A H17A 123.4 . . ?
C13 C14B H14C 110.1 . . ?
C13 C14B H14D 110.1 . . ?
H14C C14B H14D 108.4 . . ?
C15A C14B C13 108.1(9) . . ?
C15A C14B H14C 110.1 . . ?
C15A C14B H14D 110.1 . . ?
C16 C15A H15C 110.7 . . ?
C16 C15A H15D 110.7 . . ?
C14B C15A C16 105.0(9) . . ?
C14B C15A H15C 110.7 . . ?
C14B C15A H15D 110.7 . . ?
H15C C15A H15D 108.8 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
O2 C43A C45A 112.1(6) . . ?
C40 C43A O2 103.3(6) . . ?
C40 C43A C45A 105.6(7) . . ?
C44A C43A O2 106.4(8) . . ?
C44A C43A C40 125.6(8) . . ?
C44A C43A C45A 103.8(8) . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 171.7(2) . . . . ?
Fe1 P2 C19 C24 45.4(3) . . . . ?
Fe1 P2 C25 C30 80.2(3) . . . . ?
Fe1 P2 C25 C26 -149.4(2) . . . . ?
Fe1 P2 C18 C4 -20.1(3) . . . . ?
Fe1 P1 C6 C11 -40.5(3) . . . . ?
Fe1 P1 C6 C7 83.8(3) . . . . ?
Fe1 P1 C5 C1 9.3(3) . . . . ?
Fe1 P1 C12 C13 172.4(3) . . . . ?
Fe1 P1 C12 C17B -41.3(7) . . . . ?
Fe1 P1 C12 C17A 12.0(9) . . . . ?
Fe1 O1 C40 C43B -159.1(5) . . . . ?
Fe1 O1 C40 C42A 85.8(6) . . . . ?
Fe1 O1 C40 C41A -29.7(8) . . . . ?
Fe1 O1 C40 C42B 28.3(8) . . . . ?
Fe1 O1 C40 C43A 168.5(5) . . . . ?
Fe1 O1 C40 C41B -81.5(7) . . . . ?
Fe1 O1 B1 O2 175.5(3) . . . . ?
Fe1 O1 B1 C32 -5.0(4) . . . . ?
Fe1 N1 C1 C2 174.6(3) . . . . ?
Fe1 N1 C1 C5 -3.4(5) . . . . ?
Fe1 N1 C4 C3 -174.5(3) . . . . ?
Fe1 N1 C4 C18 1.9(5) . . . . ?
Fe1 C31 C33 C34 40.0(4) . . . . ?
Fe1 C31 C33 C38 -134.6(3) . . . . ?
Fe1 C31 C32 C39 -171.2(3) . . . . ?
Fe1 C31 C32 B1 5.9(4) . . . . ?
P2 C19 C20 C21 178.8(3) . . . . ?
P2 C19 C24 C23 -173.3(3) . . . . ?
P2 C25 C30 C29 -167.7(3) . . . . ?
P2 C25 C26 C27 172.9(3) . . . . ?
P1 C6 C11 C10 -177.3(3) . . . . ?
P1 C6 C7 C8 -176.7(3) . . . . ?
P1 C12 C17B C16 162.7(4) . . . . ?
P1 C12 C17A C16 -157.7(5) . . . . ?
O1 C40 C43B O2 -28.7(6) . . . . ?
O1 C40 C43B C44B -137.1(6) . . . . ?
O1 C40 C43B C45B 92.3(6) . . . . ?
O1 C40 C43A O2 19.9(7) . . . . ?
O1 C40 C43A C45A -98.0(6) . . . . ?
O1 C40 C43A C44A 141.7(9) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N1 C1 C5 P1 -5.2(5) . . . . ?
N1 C4 C3 C2 0.3(4) . . . . ?
N1 C4 C18 P2 14.0(4) . . . . ?
C1 N1 C4 C3 -0.8(4) . . . . ?
C1 N1 C4 C18 175.6(3) . . . . ?
C19 P2 C25 C30 -54.4(3) . . . . ?
C19 P2 C25 C26 76.0(3) . . . . ?
C19 P2 C18 C4 100.6(3) . . . . ?
C19 C20 C21 C22 55.5(4) . . . . ?
C19 C24 C23 C22 -55.4(5) . . . . ?
C25 P2 C19 C20 -51.8(3) . . . . ?
C25 P2 C19 C24 -178.2(2) . . . . ?
C25 P2 C18 C4 -146.3(3) . . . . ?
C25 C30 C29 C28 -58.2(4) . . . . ?
C25 C26 C27 C28 54.6(5) . . . . ?
C31 C33 C34 C35 -175.8(3) . . . . ?
C31 C33 C38 C37 175.4(3) . . . . ?
C31 C32 B1 O1 0.4(5) . . . . ?
C31 C32 B1 O2 179.8(4) . . . . ?
C4 N1 C1 C2 1.0(4) . . . . ?
C4 N1 C1 C5 -177.0(3) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C33 C31 C32 C39 9.2(6) . . . . ?
C33 C31 C32 B1 -173.7(3) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C33 C38 C37 C36 -0.1(6) . . . . ?
C30 C25 C26 C27 -56.2(4) . . . . ?
C30 C29 C28 C27 56.9(4) . . . . ?
C32 C31 C33 C34 -140.4(4) . . . . ?
C32 C31 C33 C38 45.0(5) . . . . ?
C20 C19 C24 C23 56.2(4) . . . . ?
C20 C21 C22 C23 -54.7(5) . . . . ?
C34 C33 C38 C37 0.7(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
C38 C37 C36 C35 -0.2(6) . . . . ?
C3 C4 C18 P2 -170.6(4) . . . . ?
C29 C28 C27 C26 -54.5(5) . . . . ?
C6 P1 C5 C1 -111.4(3) . . . . ?
C6 P1 C12 C13 -47.6(5) . . . . ?
C6 P1 C12 C17B 98.7(6) . . . . ?
C6 P1 C12 C17A 152.0(7) . . . . ?
C6 C11 C10 C9 -57.1(5) . . . . ?
C6 C7 C8 C9 53.1(5) . . . . ?
C2 C1 C5 P1 177.3(4) . . . . ?
C39 C32 B1 O1 177.8(3) . . . . ?
C39 C32 B1 O2 -2.8(6) . . . . ?
C26 C25 C30 C29 57.5(4) . . . . ?
C40 O1 B1 O2 -5.2(4) . . . . ?
C40 O1 B1 C32 174.3(4) . . . . ?
C18 P2 C19 C20 61.0(3) . . . . ?
C18 P2 C19 C24 -65.4(3) . . . . ?
C18 P2 C25 C30 -164.8(3) . . . . ?
C18 P2 C25 C26 -34.3(3) . . . . ?
C18 C4 C3 C2 -175.4(4) . . . . ?
C24 C19 C20 C21 -55.6(4) . . . . ?
C21 C22 C23 C24 54.3(5) . . . . ?
C5 P1 C6 C11 69.7(3) . . . . ?
C5 P1 C6 C7 -166.1(3) . . . . ?
C5 P1 C12 C13 57.8(5) . . . . ?
C5 P1 C12 C17B -155.9(6) . . . . ?
C5 P1 C12 C17A -102.6(7) . . . . ?
C5 C1 C2 C3 176.8(4) . . . . ?
C13 C12 C17B C16 -51.4(8) . . . . ?
C13 C12 C17A C16 42.8(11) . . . . ?
C13 C14B C15A C16 -66.7(11) . . . . ?
C11 C6 C7 C8 -52.8(5) . . . . ?
C11 C10 C9 C8 55.4(6) . . . . ?
B1 O1 C40 C43B 22.2(5) . . . . ?
B1 O1 C40 C42A -93.0(4) . . . . ?
B1 O1 C40 C41A 151.6(6) . . . . ?
B1 O1 C40 C42B -150.4(6) . . . . ?
B1 O1 C40 C43A -10.2(6) . . . . ?
B1 O1 C40 C41B 99.8(6) . . . . ?
B1 O2 C43B C40 26.7(7) . . . . ?
B1 O2 C43B C44B 143.9(6) . . . . ?
B1 O2 C43B C45B -92.8(7) . . . . ?
B1 O2 C43A C40 -23.3(7) . . . . ?
B1 O2 C43A C45A 90.0(7) . . . . ?
B1 O2 C43A C44A -157.2(7) . . . . ?
C10 C9 C8 C7 -54.1(6) . . . . ?
C7 C6 C11 C10 56.0(5) . . . . ?
C16 C15B C14A C13 63.4(8) . . . . ?
C12 P1 C6 C11 175.4(3) . . . . ?
C12 P1 C6 C7 -60.3(3) . . . . ?
C12 P1 C5 C1 139.9(3) . . . . ?
C12 C13 C14A C15B -54.4(8) . . . . ?
C12 C13 C14B C15A 48.2(10) . . . . ?
C43B O2 B1 O1 -14.8(6) . . . . ?
C43B O2 B1 C32 165.8(5) . . . . ?
C15B C16 C17B C12 56.8(7) . . . . ?
C17B C16 C15B C14A -63.9(7) . . . . ?
C14A C13 C12 P1 -161.7(4) . . . . ?
C14A C13 C12 C17B 51.0(8) . . . . ?
C42A C40 C43B O2 79.9(6) . . . . ?
C42A C40 C43B C44B -28.5(8) . . . . ?
C42A C40 C43B C45B -159.1(6) . . . . ?
C41A C40 C43B O2 -154.9(6) . . . . ?
C41A C40 C43B C44B 96.7(9) . . . . ?
C41A C40 C43B C45B -33.9(9) . . . . ?
C42B C40 C43A O2 152.3(7) . . . . ?
C42B C40 C43A C45A 34.4(9) . . . . ?
C42B C40 C43A C44A -85.9(12) . . . . ?
C17A C16 C15A C14B 70.9(11) . . . . ?
C14B C13 C12 P1 162.0(6) . . . . ?
C14B C13 C12 C17A -37.1(10) . . . . ?
C15A C16 C17A C12 -58.6(10) . . . . ?
C43A O2 B1 O1 18.1(6) . . . . ?
C43A O2 B1 C32 -161.3(5) . . . . ?
C41B C40 C43A O2 -85.4(7) . . . . ?
C41B C40 C43A C45A 156.7(6) . . . . ?
C41B C40 C43A C44A 36.3(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.425 0.250 335.0 39.0 '1 C5H10'
2 0.000 0.575 0.750 335.0 38.9 '1 C5H10'
3 0.208 0.467 0.375 7.2 0.0 ?
4 0.208 0.533 0.875 7.2 0.0 ?
5 0.232 0.367 0.674 10.5 0.0 ?
6 0.232 0.633 0.174 10.5 0.0 ?
7 0.268 0.133 0.326 10.5 0.0 ?
8 0.268 0.867 0.826 10.5 0.0 ?
9 0.292 -0.033 0.125 7.2 0.0 ?
10 0.292 0.033 0.625 7.2 0.0 ?
11 0.500 0.075 0.750 335.0 38.7 '1 C5H10'
12 0.500 0.925 0.250 335.0 38.8 '1 C5H10'
13 0.708 -0.033 0.375 7.2 0.0 ?
14 0.708 0.033 0.875 7.2 0.0 ?
15 0.732 0.133 0.174 10.5 0.0 ?
16 0.732 0.867 0.674 10.5 0.0 ?
17 0.768 0.367 0.826 10.5 0.0 ?
18 0.768 0.633 0.326 10.5 0.0 ?
19 0.792 0.467 0.125 7.2 0.0 ?
20 0.792 0.533 0.625 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.959
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# 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_hpd_anav1
_database_code_depnum_ccdc_archive 'CCDC 2204994'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C47 H77 B Fe N2 O2 P2), 3(C7 H14)'
_chemical_formula_sum            'C397 H658 B8 Fe8 N16 O16 P16'
_chemical_formula_weight         6940.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C H P N O B'
_chemical_oxdiff_usercomment     "Ana's sample"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.24130(10)
_cell_length_b                   28.8530(2)
_cell_length_c                   34.7308(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.2760(10)
_cell_angle_gamma                90
_cell_volume                     11117.46(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    47040
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.4380
_cell_measurement_theta_min      1.9950
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -6 -8 0.0077
-2 -16 10 0.0444
0 17 -9 0.0374
4 6 15 0.0136
-6 4 15 0.1112
-5 -5 -13 0.0427
5 -5 -18 0.0135

_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.7271 -6.3259 -7.5669 0.0610 0.2438 0.9679
-1.7590 -16.2963 10.4441 0.2251 0.9387 -0.2611
0.3548 17.2774 -8.7045 -0.2333 -0.9706 0.0589
4.0400 5.7971 15.1866 0.9371 -0.2260 0.2659
-6.0279 3.7294 14.7274 0.2699 -0.0628 -0.9609
-4.7747 -5.2883 -13.2277 -0.8969 0.2166 -0.3855
4.5547 -5.2552 -18.4891 -0.5323 0.1262 0.8371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            103159
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  27.80   0.38   13.00    --  -46.78  24.00-109.00  160
  2  ω   -164.00 -85.72   0.38   51.99    --  -91.75-101.00 -42.00  206
  3  ω     77.00 162.88   0.38   51.99    --  106.90 152.00 118.00  226
  4  ω     93.00 177.36   0.38   51.99    --  106.90  24.00-109.00  222
  5  ω   -120.00 -84.28   0.38   13.00    --  -46.78 -57.00 -60.00   94
  6  ω    -43.00  26.16   0.38   13.00    --  -46.78  37.00   0.00  182
  7  ω     32.00  92.80   0.38   13.00    --   46.78-121.00-124.00  160
  8  ω     83.00 118.72   0.38   13.00    --   46.78  57.00  90.00   94
  9  ω    -51.00 -19.84   0.38   51.99    --  -91.75  45.00-120.00   82
 10  ω    -51.00 -19.84   0.38   51.99    --  -91.75  45.00-150.00   82
 11  ω    -51.00 -19.84   0.38   51.99    --  -91.75  45.00   0.00   82
 12  ω     34.00  99.74   0.38   51.99    --  106.90 -77.00  30.00  173
 13  ω     34.00  69.72   0.38   51.99    --  106.90 -61.00  30.00   94
 14  ω   -121.00 -80.72   0.38   13.00    --  -46.78 -37.00 -30.00  106
 15  ω   -120.00 -84.28   0.38   13.00    --  -46.78 -57.00-150.00   94
 16  ω    -21.00   7.12   0.38   13.00    --  -46.89 101.00  60.00   74
 17  ω    -51.00 -25.92   0.38   51.99    --  -91.75  45.00  90.00   66
 18  ω    -51.00 -24.78   0.38   51.99    --  -91.75  45.00  60.00   69
 19  ω    -66.00 -37.88   0.38   51.99    --  -91.75  61.00 -30.00   74
 20  ω     41.00  67.22   0.38   51.99    --  106.92 -94.00-180.00   69
 21  ω     34.00  61.36   0.38   51.99    --  106.92 -61.00 -30.00   72
 22  ω     42.00  68.22   0.38   51.99    --  106.92 -61.00 -60.00   69
 23  ω     34.00  60.22   0.38   51.99    --  106.92 -61.00-120.00   69
 24  ω     34.00  59.08   0.38   51.99    --  106.92 -61.00-180.00   66
 25  ω     42.00  68.22   0.38   51.99    --  106.92 -61.00 120.00   69
 26  ω     75.00 100.08   0.38   51.99    --  106.92 -77.00-120.00   66
 27  ω     39.00  65.22   0.38   51.99    --  106.92 -77.00-120.00   69
 28  ω   -121.00 -33.22   0.38   13.00    --  -46.89 -37.00   0.00  231
 29  ω   -121.00 -33.22   0.38   13.00    --  -46.89 -37.00-180.00  231
 30  ω   -121.00 -54.88   0.38   13.00    --  -46.89 -37.00-120.00  174
 31  ω   -121.00 -33.22   0.38   13.00    --  -46.89 -37.00  90.00  231
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0629879000
_diffrn_orient_matrix_UB_12      0.0065835000
_diffrn_orient_matrix_UB_13      0.0424379000
_diffrn_orient_matrix_UB_21      -0.0057039000
_diffrn_orient_matrix_UB_22      -0.0526653000
_diffrn_orient_matrix_UB_23      0.0067403000
_diffrn_orient_matrix_UB_31      0.1236371000
_diffrn_orient_matrix_UB_32      -0.0057664000
_diffrn_orient_matrix_UB_33      -0.0131776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17605
_reflns_number_total             20256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.047
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         20256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.103
_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)+(0.0100P)²+56.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1769
_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. Others
 Fixed Sof: C90A(0.6) C94A(0.6) H94A(0.6) H94B(0.6) H94C(0.6) C99(0.75)
 H99(0.75) C92A(0.6) H92A(0.6) H92B(0.6) H92C(0.6) C97(0.75) H97A(0.75)
 H97B(0.75) C91A(0.6) H91A(0.6) H91B(0.6) H91C(0.6) C96(0.75) H96A(0.75)
 H96B(0.75) C95(0.75) H95A(0.75) H95B(0.75) H95C(0.75) C98(0.75) H98(0.75)
 C101(0.75) H10C(0.75) H10D(0.75) H10E(0.75) C100(0.75) H10F(0.75) H10G(0.75)
 C93A(0.6) H93A(0.6) H93B(0.6) H93C(0.6) C91B(0.4) H91D(0.4) H91E(0.4)
 H91F(0.4) C92B(0.4) H92D(0.4) H92E(0.4) H92F(0.4) C94B(0.4) H94D(0.4)
 H94E(0.4) H94F(0.4) C90B(0.4) C93B(0.4) H93D(0.4) H93E(0.4) H93F(0.4)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C53(H53), C66(H66), C19(H19), C59(H59), C72(H72), C12(H12),
 C81(H81), C6(H6), C85(H85), C83(H83), C38(H38), C34(H34), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C80(H80A,H80B), C30(H30A,H30B), C71(H71A,H71B), C58(H58A,
 H58B), C52(H52A,H52B), C18(H18A,H18B), C60(H60A,H60B), C65(H65A,H65B),
 C73(H73A,H73B), C70(H70A,H70B), C57(H57A,H57B), C86(H86A,H86B), C56(H56A,H56B),
  C29(H29A,H29B), C24(H24A,H24B), C5(H5A,H5B), C54(H54A,H54B), C28(H28A,H28B),
 C55(H55A,H55B), C14(H14A,H14B), C69(H69A,H69B), C20(H20A,H20B), C77(H77A,H77B),
  C74(H74A,H74B), C64(H64A,H64B), C13(H13A,H13B), C67(H67A,H67B), C21(H21A,
 H21B), C15(H15A,H15B), C7(H7A,H7B), C87(H87A,H87B), C76(H76A,H76B), C88(H88A,
 H88B), C26(H26A,H26B), C68(H68A,H68B), C11(H11A,H11B), C23(H23A,H23B),
 C17(H17A,H17B), C33(H33A,H33B), C75(H75A,H75B), C39(H39A,H39B), C84(H84A,H84B),
  C82(H82A,H82B), C16(H16A,H16B), C22(H22A,H22B), C27(H27A,H27B), C41(H41A,
 H41B), C37(H37A,H37B), C61(H61A,H61B), C35(H35A,H35B), C8(H8A,H8B), C9(H9A,
 H9B), C63(H63A,H63B), C62(H62A,H62B), C10(H10A,H10B), C97(H97A,H97B), C96(H96A,
 H96B), C100(H10F,H10G)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C50(H50), C49(H49), C99(H99), C98(H98)
3.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C94A(H94A,H94B,H94C), C92A(H92A,H92B,H92C), C91A(H91A,H91B,H91C),
 C95(H95A,H95B,H95C), C101(H10C,H10D,H10E), C93A(H93A,H93B,H93C), C91B(H91D,
 H91E,H91F), C92B(H92D,H92E,H92F), C94B(H94D,H94E,H94F), C93B(H93D,H93E,H93F)
;
_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
Fe2 Fe 0.54730(5) 0.59342(2) 0.64324(2) 0.01889(14) Uani 1 1 d . . . . .
Fe1 Fe -0.15186(5) 0.90894(2) 0.63832(2) 0.02131(15) Uani 1 1 d . . . . .
P3 P 0.65167(9) 0.53938(4) 0.61361(3) 0.0213(2) Uani 1 1 d . . . . .
P2 P -0.07589(9) 0.84390(3) 0.66983(3) 0.0216(2) Uani 1 1 d . . . . .
P4 P 0.49904(9) 0.66010(3) 0.67208(3) 0.0216(2) Uani 1 1 d . . . . .
P1 P -0.28100(9) 0.96319(4) 0.60712(3) 0.0251(2) Uani 1 1 d . . . . .
O4 O 0.2911(3) 0.47004(11) 0.66557(10) 0.0365(8) Uani 1 1 d . . . . .
O2 O 0.1249(3) 1.03406(11) 0.65771(11) 0.0398(8) Uani 1 1 d . . . . .
N3 N 0.7093(3) 0.60952(11) 0.66843(10) 0.0209(7) Uani 1 1 d . . . . .
O1 O 0.2205(3) 0.97603(11) 0.69585(11) 0.0426(9) Uani 1 1 d . . . . .
N1 N -0.2906(3) 0.89425(12) 0.66292(10) 0.0229(7) Uani 1 1 d . . . . .
O3 O 0.2431(4) 0.52904(12) 0.70488(11) 0.0532(11) Uani 1 1 d . . . . .
N4 N 0.3764(3) 0.54733(12) 0.65787(10) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.0362(3) 0.95614(12) 0.65129(11) 0.0286(8) Uani 1 1 d . . . . .
C51 C 0.7434(3) 0.64843(13) 0.69116(12) 0.0213(8) Uani 1 1 d . . . . .
C4 C -0.3024(4) 0.85682(14) 0.68688(13) 0.0256(9) Uani 1 1 d . . . . .
C78 C 0.3849(3) 0.57145(14) 0.62790(12) 0.0219(9) Uani 1 1 d . . . . .
C40 C 0.1972(4) 0.90955(16) 0.60267(13) 0.0287(10) Uani 1 1 d . . . . .
H40A H 0.236193 0.933616 0.620750 0.034 Uiso 1 1 calc R U . . .
H40B H 0.200696 0.879805 0.617025 0.034 Uiso 1 1 calc R U . . .
C80 C 0.1632(3) 0.58992(15) 0.60687(12) 0.0247(9) Uani 1 1 d . . . . .
H80A H 0.142884 0.567348 0.626266 0.030 Uiso 1 1 calc R U . . .
H80B H 0.173412 0.620721 0.619535 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1771(4) 0.84443(15) 0.69568(12) 0.0259(9) Uani 1 1 d . . . . .
H30A H 0.186749 0.874014 0.682068 0.031 Uiso 1 1 calc R U . . .
H30B H 0.182490 0.818730 0.677153 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0557(4) 0.84339(15) 0.70908(12) 0.0245(9) Uani 1 1 d . . . . .
H25 H 0.051864 0.813966 0.724039 0.029 Uiso 1 1 calc R U . . .
C53 C 0.6864(4) 0.55843(14) 0.56528(12) 0.0228(9) Uani 1 1 d . . . . .
H53 H 0.766965 0.545515 0.562256 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0033(4) 0.92984(14) 0.62299(13) 0.0238(9) Uani 1 1 d . . . . .
C79 C 0.2817(3) 0.57545(14) 0.59335(12) 0.0217(8) Uani 1 1 d . . . . .
C1 C -0.3986(4) 0.91888(15) 0.65861(13) 0.0271(9) Uani 1 1 d . . . . .
C66 C 0.4068(4) 0.66271(14) 0.71122(13) 0.0252(9) Uani 1 1 d . . . . .
H66 H 0.423845 0.693211 0.724652 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0484(4) 0.79506(14) 0.63820(14) 0.0276(9) Uani 1 1 d . . . . .
H19 H 0.021513 0.804016 0.625269 0.033 Uiso 1 1 calc R U . . .
C71 C 0.2713(4) 0.66026(15) 0.69767(12) 0.0258(9) Uani 1 1 d . . . . .
H71A H 0.249532 0.629650 0.685678 0.031 Uiso 1 1 calc R U . . .
H71B H 0.246432 0.684458 0.677789 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8140(4) 0.58535(15) 0.66565(13) 0.0252(9) Uani 1 1 d . . . . .
C58 C 0.5956(4) 0.54221(15) 0.53092(12) 0.0277(9) Uani 1 1 d . . . . .
H58A H 0.513565 0.550959 0.535162 0.033 Uiso 1 1 calc R U . . .
H58B H 0.598871 0.507997 0.529163 0.033 Uiso 1 1 calc R U . . .
C52 C 0.8031(4) 0.54048(15) 0.64461(13) 0.0280(9) Uani 1 1 d . . . . .
H52A H 0.811195 0.514427 0.663395 0.034 Uiso 1 1 calc R U . . .
H52B H 0.867015 0.537628 0.628197 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1997(4) 0.82412(15) 0.69558(15) 0.0312(10) Uani 1 1 d . . . . .
H18A H -0.225756 0.792552 0.686768 0.037 Uiso 1 1 calc R U . . .
H18B H -0.170975 0.823094 0.724055 0.037 Uiso 1 1 calc R U . . .
C60 C 0.7187(5) 0.44857(16) 0.59418(14) 0.0360(11) Uani 1 1 d . . . . .
H60A H 0.741030 0.462297 0.570223 0.043 Uiso 1 1 calc R U . . .
H60B H 0.790562 0.449383 0.614803 0.043 Uiso 1 1 calc R U . . .
C65 C 0.6470(4) 0.68138(15) 0.69777(15) 0.0312(10) Uani 1 1 d . . . . .
H65A H 0.663932 0.712434 0.687813 0.037 Uiso 1 1 calc R U . . .
H65B H 0.644809 0.684059 0.726068 0.037 Uiso 1 1 calc R U . . .
C73 C 0.4257(4) 0.75427(14) 0.65866(14) 0.0302(10) Uani 1 1 d . . . . .
H73A H 0.503867 0.764601 0.673469 0.036 Uiso 1 1 calc R U . . .
H73B H 0.368451 0.750401 0.677310 0.036 Uiso 1 1 calc R U . . .
C59 C 0.6173(4) 0.47716(15) 0.60716(13) 0.0275(9) Uani 1 1 d . . . . .
H59 H 0.546303 0.474698 0.585828 0.033 Uiso 1 1 calc R U . . .
C72 C 0.4423(4) 0.70809(14) 0.63903(13) 0.0260(9) Uani 1 1 d . . . . .
H72 H 0.360952 0.698514 0.625234 0.031 Uiso 1 1 calc R U . . .
C12 C -0.3599(4) 0.94631(15) 0.55783(13) 0.0286(10) Uani 1 1 d . . . . .
H12 H -0.437709 0.963766 0.552586 0.034 Uiso 1 1 calc R U . . .
C70 C 0.2063(4) 0.66752(17) 0.73250(14) 0.0326(10) Uani 1 1 d . . . . .
H70A H 0.225597 0.698703 0.743680 0.039 Uiso 1 1 calc R U . . .
H70B H 0.118114 0.665870 0.723731 0.039 Uiso 1 1 calc R U . . .
C57 C 0.6201(4) 0.56337(15) 0.49252(13) 0.0327(10) Uani 1 1 d . . . . .
H57A H 0.698288 0.551784 0.486817 0.039 Uiso 1 1 calc R U . . .
H57B H 0.556424 0.553304 0.471055 0.039 Uiso 1 1 calc R U . . .
C81 C 0.0609(4) 0.59194(16) 0.57214(13) 0.0299(10) Uani 1 1 d . . . . .
H81 H -0.015281 0.601459 0.581386 0.036 Uiso 1 1 calc R U . . .
C86 C 0.2629(4) 0.52729(15) 0.57365(13) 0.0294(10) Uani 1 1 d . . . . .
H86A H 0.337947 0.517403 0.564521 0.035 Uiso 1 1 calc R U . . .
H86B H 0.243503 0.504181 0.592783 0.035 Uiso 1 1 calc R U . . .
C56 C 0.6230(4) 0.61567(16) 0.49410(14) 0.0335(10) Uani 1 1 d . . . . .
H56A H 0.641539 0.628170 0.469180 0.040 Uiso 1 1 calc R U . . .
H56B H 0.543281 0.627660 0.497945 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2776(4) 0.83958(17) 0.73111(14) 0.0330(10) Uani 1 1 d . . . . .
H29A H 0.269565 0.809385 0.743994 0.040 Uiso 1 1 calc R U . . .
H29B H 0.357015 0.840295 0.722300 0.040 Uiso 1 1 calc R U . . .
C3 C -0.4147(4) 0.85748(16) 0.69743(15) 0.0327(10) Uani 1 1 d . . . . .
H3 H -0.445786 0.835783 0.713811 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0162(4) 0.74908(15) 0.65863(14) 0.0321(10) Uani 1 1 d . . . . .
H24A H -0.083020 0.738990 0.672066 0.039 Uiso 1 1 calc R U . . .
H24B H 0.056774 0.752989 0.678534 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0642(3) 0.92289(14) 0.58843(12) 0.0228(9) Uani 1 1 d . . . . .
C2 C -0.4762(4) 0.89718(16) 0.67904(14) 0.0326(10) Uani 1 1 d . . . . .
H2 H -0.556198 0.906580 0.680777 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2772(4) 1.01923(16) 0.71112(15) 0.0369(11) Uani 1 1 d . . . . .
C6 C -0.2411(4) 1.02486(15) 0.60290(13) 0.0282(9) Uani 1 1 d . . . . .
H6 H -0.178758 1.026163 0.585396 0.034 Uiso 1 1 calc R U . . .
C50 C 0.8658(4) 0.64865(16) 0.70277(14) 0.0320(10) Uani 1 1 d . . . . .
H50 H 0.911447 0.671297 0.718625 0.038 Uiso 1 1 calc R U . . .
C89 C 0.1951(4) 0.48664(17) 0.71916(15) 0.0365(11) Uani 1 1 d . . . . .
C5 C -0.4068(4) 0.96277(16) 0.63601(14) 0.0328(10) Uani 1 1 d . . . . .
H5A H -0.399929 0.989685 0.653915 0.039 Uiso 1 1 calc R U . . .
H5B H -0.485184 0.964618 0.618407 0.039 Uiso 1 1 calc R U . . .
C54 C 0.6962(4) 0.61144(15) 0.56590(13) 0.0304(10) Uani 1 1 d . . . . .
H54A H 0.620825 0.624713 0.572473 0.037 Uiso 1 1 calc R U . . .
H54B H 0.763171 0.620796 0.586569 0.037 Uiso 1 1 calc R U . . .
C85 C 0.1597(4) 0.52967(18) 0.53897(14) 0.0368(12) Uani 1 1 d . . . . .
H85 H 0.148533 0.498419 0.526450 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2707(4) 0.87878(19) 0.76026(15) 0.0405(12) Uani 1 1 d . . . . .
H28A H 0.333206 0.874018 0.783470 0.049 Uiso 1 1 calc R U . . .
H28B H 0.287173 0.908689 0.748188 0.049 Uiso 1 1 calc R U . . .
C83 C 0.2085(4) 0.61321(18) 0.52788(13) 0.0351(11) Uani 1 1 d . . . . .
H83 H 0.228941 0.636194 0.508406 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7181(4) 0.63112(16) 0.52735(13) 0.0334(10) Uani 1 1 d . . . . .
H55A H 0.718411 0.665386 0.528801 0.040 Uiso 1 1 calc R U . . .
H55B H 0.798336 0.621005 0.522281 0.040 Uiso 1 1 calc R U . . .
C14 C -0.3500(5) 0.93992(18) 0.48577(15) 0.0414(12) Uani 1 1 d . . . . .
H14A H -0.426159 0.957146 0.477776 0.050 Uiso 1 1 calc R U . . .
H14B H -0.297194 0.945743 0.466063 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2437(5) 0.63090(18) 0.76373(15) 0.0413(12) Uani 1 1 d . . . . .
H69A H 0.203429 0.637303 0.786515 0.050 Uiso 1 1 calc R U . . .
H69B H 0.216783 0.600040 0.753308 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1570(4) 0.78980(16) 0.60594(16) 0.0369(12) Uani 1 1 d . . . . .
H20A H -0.173315 0.819719 0.592143 0.044 Uiso 1 1 calc R U . . .
H20B H -0.228883 0.781508 0.617619 0.044 Uiso 1 1 calc R U . . .
C77 C 0.5219(5) 0.71328(16) 0.60821(15) 0.0375(12) Uani 1 1 d . . . . .
H77A H 0.526133 0.683223 0.594741 0.045 Uiso 1 1 calc R U . . .
H77B H 0.604436 0.721465 0.620926 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3772(4) 0.79134(15) 0.62808(15) 0.0365(11) Uani 1 1 d . . . . .
H74A H 0.295528 0.782413 0.615090 0.044 Uiso 1 1 calc R U . . .
H74B H 0.370960 0.821422 0.641308 0.044 Uiso 1 1 calc R U . . .
C64 C 0.5791(4) 0.45539(15) 0.64357(14) 0.0317(10) Uani 1 1 d . . . . .
H64A H 0.647758 0.455983 0.665352 0.038 Uiso 1 1 calc R U . . .
H64B H 0.512389 0.473610 0.651457 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2883(4) 0.95762(16) 0.52545(13) 0.0330(10) Uani 1 1 d . . . . .
H13A H -0.207236 0.943513 0.531695 0.040 Uiso 1 1 calc R U . . .
H13B H -0.277990 0.991629 0.524096 0.040 Uiso 1 1 calc R U . . .
C67 C 0.4455(4) 0.62471(16) 0.74186(13) 0.0326(10) Uani 1 1 d . . . . .
H67A H 0.427628 0.593835 0.729874 0.039 Uiso 1 1 calc R U . . .
H67B H 0.533447 0.626711 0.750927 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1346(5) 0.75214(17) 0.57660(17) 0.0467(14) Uani 1 1 d . . . . .
H21A H -0.208166 0.747915 0.557028 0.056 Uiso 1 1 calc R U . . .
H21B H -0.068595 0.762092 0.562713 0.056 Uiso 1 1 calc R U . . .
C15 C -0.3770(5) 0.88840(19) 0.48706(16) 0.0436(13) Uani 1 1 d . . . . .
H15A H -0.421944 0.878420 0.461525 0.052 Uiso 1 1 calc R U . . .
H15B H -0.300439 0.870833 0.492005 0.052 Uiso 1 1 calc R U . . .
C7 C -0.3451(4) 1.05631(16) 0.58458(15) 0.0389(12) Uani 1 1 d . . . . .
H7A H -0.379810 1.044279 0.558487 0.047 Uiso 1 1 calc R U . . .
H7B H -0.409241 1.056094 0.601046 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0724(4) 0.87908(18) 0.52570(14) 0.0373(11) Uani 1 1 d . . . . .
H38 H 0.033480 0.854316 0.507822 0.045 Uiso 1 1 calc R U . . .
C87 C 0.3096(4) 0.61100(16) 0.56327(13) 0.0290(10) Uani 1 1 d . . . . .
H87A H 0.386171 0.602592 0.554436 0.035 Uiso 1 1 calc R U . . .
H87B H 0.319925 0.641959 0.575652 0.035 Uiso 1 1 calc R U . . .
C76 C 0.4756(6) 0.75059(18) 0.57795(17) 0.0486(14) Uani 1 1 d . . . . .
H76A H 0.534028 0.754614 0.559703 0.058 Uiso 1 1 calc R U . . .
H76B H 0.397878 0.740549 0.562665 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1289(4) 0.96368(18) 0.53126(15) 0.0398(12) Uani 1 1 d . . . . .
H34 H 0.125808 0.993791 0.516873 0.048 Uiso 1 1 calc R U . . .
C88 C 0.0436(4) 0.54383(17) 0.55302(15) 0.0368(11) Uani 1 1 d . . . . .
H88A H 0.023092 0.520926 0.572145 0.044 Uiso 1 1 calc R U . . .
H88B H -0.023424 0.544792 0.530714 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0469(4) 0.88384(17) 0.73769(14) 0.0342(11) Uani 1 1 d . . . . .
H26A H 0.052749 0.913710 0.724082 0.041 Uiso 1 1 calc R U . . .
H26B H -0.032127 0.882772 0.746745 0.041 Uiso 1 1 calc R U . . .
C68 C 0.3787(5) 0.6303(2) 0.77668(15) 0.0442(13) Uani 1 1 d . . . . .
H68A H 0.400317 0.604347 0.795143 0.053 Uiso 1 1 calc R U . . .
H68B H 0.404126 0.659535 0.790481 0.053 Uiso 1 1 calc R U . . .
C11 C -0.1823(4) 1.04456(15) 0.64250(13) 0.0315(10) Uani 1 1 d . . . . .
H11A H -0.241577 1.044507 0.660704 0.038 Uiso 1 1 calc R U . . .
H11B H -0.113583 1.024684 0.653719 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2645(4) 0.90490(17) 0.56815(15) 0.0368(11) Uani 1 1 d . . . . .
H36 H 0.350446 0.896479 0.577751 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0073(4) 0.71181(15) 0.62893(16) 0.0385(12) Uani 1 1 d . . . . .
H23A H 0.078552 0.720638 0.617140 0.046 Uiso 1 1 calc R U . . .
H23B H 0.024658 0.681790 0.642466 0.046 Uiso 1 1 calc R U . . .
C17 C -0.3894(4) 0.89454(16) 0.55810(15) 0.0346(11) Uani 1 1 d . . . . .
H17A H -0.313986 0.876817 0.565884 0.041 Uiso 1 1 calc R U . . .
H17B H -0.442515 0.888587 0.577705 0.041 Uiso 1 1 calc R U . . .
C49 C 0.9114(4) 0.60830(16) 0.68643(15) 0.0333(11) Uani 1 1 d . . . . .
H49 H 0.993360 0.598978 0.689312 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0622(4) 0.96883(15) 0.56591(14) 0.0290(10) Uani 1 1 d . . . . .
H33A H -0.022295 0.978105 0.556533 0.035 Uiso 1 1 calc R U . . .
H33B H 0.100780 0.993424 0.583512 0.035 Uiso 1 1 calc R U . . .
C75 C 0.4586(5) 0.79657(17) 0.59790(17) 0.0437(13) Uani 1 1 d . . . . .
H75A H 0.538029 0.808400 0.610537 0.052 Uiso 1 1 calc R U . . .
H75B H 0.423393 0.819503 0.578082 0.052 Uiso 1 1 calc R U . . .
C39 C 0.0072(4) 0.88420(16) 0.56107(13) 0.0313(10) Uani 1 1 d . . . . .
H39A H 0.011490 0.854536 0.575550 0.038 Uiso 1 1 calc R U . . .
H39B H -0.078838 0.891436 0.551977 0.038 Uiso 1 1 calc R U . . .
C84 C 0.1905(4) 0.5645(2) 0.50925(14) 0.0439(13) Uani 1 1 d . . . . .
H84A H 0.124540 0.565525 0.486620 0.053 Uiso 1 1 calc R U . . .
H84B H 0.265136 0.554762 0.499784 0.053 Uiso 1 1 calc R U . . .
C82 C 0.0914(4) 0.62725(18) 0.54234(14) 0.0354(11) Uani 1 1 d . . . . .
H82A H 0.101217 0.658341 0.554502 0.042 Uiso 1 1 calc R U . . .
H82B H 0.024705 0.628810 0.519977 0.042 Uiso 1 1 calc R U . . .
C16 C -0.4508(4) 0.87780(18) 0.51880(16) 0.0408(12) Uani 1 1 d . . . . .
H16A H -0.530650 0.892873 0.512361 0.049 Uiso 1 1 calc R U . . .
H16B H -0.463829 0.843928 0.519921 0.049 Uiso 1 1 calc R U . . .
C22 C -0.1012(4) 0.70667(16) 0.59716(18) 0.0467(14) Uani 1 1 d . . . . .
H22A H -0.083270 0.683442 0.577916 0.056 Uiso 1 1 calc R U . . .
H22B H -0.170531 0.695216 0.608766 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1480(5) 0.8807(2) 0.77280(15) 0.0439(13) Uani 1 1 d . . . . .
H27A H 0.144143 0.908029 0.789814 0.053 Uiso 1 1 calc R U . . .
H27B H 0.136274 0.852628 0.788121 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0692(5) 0.92621(19) 0.50385(15) 0.0455(13) Uani 1 1 d . . . . .
H41A H 0.111991 0.923237 0.481197 0.055 Uiso 1 1 calc R U . . .
H41B H -0.015427 0.934962 0.494044 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2051(5) 0.86701(18) 0.54043(15) 0.0414(12) Uani 1 1 d . . . . .
H37A H 0.209973 0.836914 0.554277 0.050 Uiso 1 1 calc R U . . .
H37B H 0.248730 0.864036 0.517964 0.050 Uiso 1 1 calc R U . . .
B2 B 0.3041(5) 0.51669(18) 0.67481(15) 0.0287(11) Uani 1 1 d . . . . .
C61 C 0.6789(6) 0.39821(17) 0.58621(16) 0.0484(14) Uani 1 1 d . . . . .
H61A H 0.612793 0.397184 0.563622 0.058 Uiso 1 1 calc R U . . .
H61B H 0.747235 0.379975 0.579483 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2592(4) 0.95133(18) 0.54602(17) 0.0422(13) Uani 1 1 d . . . . .
H35A H 0.297358 0.976005 0.563621 0.051 Uiso 1 1 calc R U . . .
H35B H 0.303898 0.948698 0.523773 0.051 Uiso 1 1 calc R U . . .
C8 C -0.3011(5) 1.10577(17) 0.58072(16) 0.0448(13) Uani 1 1 d . . . . .
H8A H -0.243409 1.106325 0.561994 0.054 Uiso 1 1 calc R U . . .
H8B H -0.370441 1.125694 0.570172 0.054 Uiso 1 1 calc R U . . .
C9 C -0.2402(5) 1.12526(17) 0.61965(16) 0.0439(13) Uani 1 1 d . . . . .
H9A H -0.300064 1.128252 0.637508 0.053 Uiso 1 1 calc R U . . .
H9B H -0.207850 1.156505 0.615646 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5386(5) 0.40588(17) 0.63526(17) 0.0481(14) Uani 1 1 d . . . . .
H63A H 0.465734 0.405718 0.614991 0.058 Uiso 1 1 calc R U . . .
H63B H 0.516677 0.392018 0.659246 0.058 Uiso 1 1 calc R U . . .
B1 B 0.1255(4) 0.98728(18) 0.66706(16) 0.0300(11) Uani 1 1 d . . . . .
C47 C 0.2206(6) 1.10301(18) 0.6869(2) 0.066(2) Uani 1 1 d . . . . .
H47A H 0.161882 1.104710 0.704872 0.099 Uiso 1 1 calc R U . . .
H47B H 0.190617 1.120581 0.663185 0.099 Uiso 1 1 calc R U . . .
H47C H 0.297506 1.116193 0.699487 0.099 Uiso 1 1 calc R U . . .
C62 C 0.6359(6) 0.37661(17) 0.62152(17) 0.0521(15) Uani 1 1 d . . . . .
H62A H 0.603888 0.345201 0.614673 0.063 Uiso 1 1 calc R U . . .
H62B H 0.705033 0.373500 0.642981 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2388(5) 1.05337(19) 0.6765(2) 0.0570(17) Uani 1 1 d . . . . .
C10 C -0.1381(5) 1.09366(17) 0.63789(16) 0.0409(12) Uani 1 1 d . . . . .
H10A H -0.074396 1.093292 0.621245 0.049 Uiso 1 1 calc R U . . .
H10B H -0.102354 1.105990 0.663783 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4099(6) 1.0115(2) 0.7212(3) 0.083(3) Uani 1 1 d . . . . .
H44A H 0.440799 0.999531 0.698356 0.124 Uiso 1 1 calc R U . . .
H44B H 0.426113 0.989072 0.742597 0.124 Uiso 1 1 calc R U . . .
H44C H 0.449872 1.040929 0.729358 0.124 Uiso 1 1 calc R U . . .
C45 C 0.2231(8) 1.0298(3) 0.7466(2) 0.085(2) Uani 1 1 d . . . . .
H45A H 0.274742 1.051731 0.763100 0.128 Uiso 1 1 calc R U . . .
H45B H 0.215944 1.001101 0.761169 0.128 Uiso 1 1 calc R U . . .
H45C H 0.142977 1.043407 0.738796 0.128 Uiso 1 1 calc R U . . .
C90A C 0.1953(9) 0.4532(3) 0.6872(3) 0.039(2) Uani 0.6 1 d . . P A 1
C46 C 0.3265(6) 1.0517(2) 0.6462(2) 0.0642(18) Uani 1 1 d . . . . .
H46A H 0.403612 1.065816 0.657515 0.096 Uiso 1 1 calc R U . . .
H46B H 0.291491 1.068953 0.622793 0.096 Uiso 1 1 calc R U . . .
H46C H 0.339686 1.019449 0.639265 0.096 Uiso 1 1 calc R U . . .
C94A C 0.2295(10) 0.4034(3) 0.6992(4) 0.050(3) Uani 0.6 1 d . . P A 1
H94A H 0.241889 0.385568 0.676214 0.075 Uiso 0.6 1 calc R U P A 1
H94B H 0.164514 0.389283 0.710943 0.075 Uiso 0.6 1 calc R U P A 1
H94C H 0.303977 0.403450 0.718301 0.075 Uiso 0.6 1 calc R U P A 1
C99 C 0.7285(9) 0.7692(3) 0.8039(3) 0.081(3) Uani 0.75 1 d . . P . .
H99 H 0.741834 0.800626 0.811487 0.097 Uiso 0.75 1 calc R U P . .
C92A C 0.2830(11) 0.4786(4) 0.7566(3) 0.052(3) Uani 0.6 1 d . . P A 1
H92A H 0.252142 0.454072 0.771798 0.079 Uiso 0.6 1 calc R U P A 1
H92B H 0.292265 0.507294 0.771903 0.079 Uiso 0.6 1 calc R U P A 1
H92C H 0.361407 0.469317 0.750212 0.079 Uiso 0.6 1 calc R U P A 1
C97 C 0.9547(9) 0.7591(3) 0.8092(3) 0.079(3) Uani 0.75 1 d . . P . .
H97A H 0.962220 0.784476 0.790566 0.094 Uiso 0.75 1 calc R U P . .
H97B H 0.962539 0.773291 0.835508 0.094 Uiso 0.75 1 calc R U P . .
C91A C 0.0710(8) 0.4984(3) 0.7323(4) 0.053(3) Uani 0.6 1 d . . P A 1
H91A H 0.020022 0.515397 0.711417 0.079 Uiso 0.6 1 calc R U P A 1
H91B H 0.085059 0.517574 0.755900 0.079 Uiso 0.6 1 calc R U P A 1
H91C H 0.030604 0.469623 0.737770 0.079 Uiso 0.6 1 calc R U P A 1
C96 C 1.0531(10) 0.7287(4) 0.8091(4) 0.090(3) Uani 0.75 1 d . . P . .
H96A H 1.052437 0.718353 0.781868 0.108 Uiso 0.75 1 calc R U P . .
H96B H 1.038888 0.700948 0.824483 0.108 Uiso 0.75 1 calc R U P . .
C95 C 1.1784(11) 0.7467(4) 0.8246(4) 0.101(4) Uani 0.75 1 d . . P . .
H95A H 1.194236 0.774563 0.810080 0.152 Uiso 0.75 1 calc R U P . .
H95B H 1.238136 0.722880 0.821482 0.152 Uiso 0.75 1 calc R U P . .
H95C H 1.183726 0.754414 0.852330 0.152 Uiso 0.75 1 calc R U P . .
C98 C 0.8333(9) 0.7400(3) 0.7997(4) 0.084(3) Uani 0.75 1 d . . P . .
H98 H 0.821964 0.708914 0.790880 0.101 Uiso 0.75 1 calc R U P . .
C101 C 0.5137(10) 0.7825(4) 0.8064(4) 0.093(4) Uani 0.75 1 d . . P . .
H10C H 0.435371 0.767054 0.800085 0.139 Uiso 0.75 1 calc R U P . .
H10D H 0.512900 0.811168 0.791215 0.139 Uiso 0.75 1 calc R U P . .
H10E H 0.529515 0.789892 0.834303 0.139 Uiso 0.75 1 calc R U P . .
C100 C 0.6076(9) 0.7520(4) 0.7969(5) 0.125(6) Uani 0.75 1 d . . P . .
H10F H 0.605285 0.723027 0.812043 0.150 Uiso 0.75 1 calc R U P . .
H10G H 0.587585 0.743771 0.768955 0.150 Uiso 0.75 1 calc R U P . .
C93A C 0.0783(8) 0.4529(3) 0.6555(4) 0.060(3) Uani 0.6 1 d . . P A 1
H93A H 0.061565 0.484355 0.645506 0.090 Uiso 0.6 1 calc R U P A 1
H93B H 0.010064 0.441716 0.667269 0.090 Uiso 0.6 1 calc R U P A 1
H93C H 0.090530 0.432317 0.634029 0.090 Uiso 0.6 1 calc R U P A 1
C91B C 0.0688(13) 0.4924(6) 0.7008(5) 0.055(4) Uani 0.4 1 d . . P A 2
H91D H 0.063461 0.491847 0.672376 0.083 Uiso 0.4 1 calc R U P A 2
H91E H 0.038441 0.522180 0.708811 0.083 Uiso 0.4 1 calc R U P A 2
H91F H 0.020297 0.467173 0.709020 0.083 Uiso 0.4 1 calc R U P A 2
C92B C 0.2089(18) 0.4808(7) 0.7633(5) 0.069(6) Uani 0.4 1 d . . P A 2
H92D H 0.151848 0.457294 0.769527 0.104 Uiso 0.4 1 calc R U P A 2
H92E H 0.192385 0.510343 0.775287 0.104 Uiso 0.4 1 calc R U P A 2
H92F H 0.291347 0.470854 0.773547 0.104 Uiso 0.4 1 calc R U P A 2
C94B C 0.3591(18) 0.4195(7) 0.7192(6) 0.088(7) Uani 0.4 1 d . . P A 2
H94D H 0.403421 0.402420 0.701596 0.131 Uiso 0.4 1 calc R U P A 2
H94E H 0.330530 0.397822 0.737372 0.131 Uiso 0.4 1 calc R U P A 2
H94F H 0.412533 0.442469 0.733817 0.131 Uiso 0.4 1 calc R U P A 2
C90B C 0.2562(17) 0.4430(6) 0.6963(5) 0.048(4) Uani 0.4 1 d . . P A 2
C93B C 0.157(2) 0.4070(7) 0.6770(6) 0.078(6) Uani 0.4 1 d . . P A 2
H93D H 0.095296 0.423290 0.658933 0.117 Uiso 0.4 1 calc R U P A 2
H93E H 0.120042 0.392078 0.697485 0.117 Uiso 0.4 1 calc R U P A 2
H93F H 0.195439 0.383403 0.662803 0.117 Uiso 0.4 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
Fe2 P3 2.2926(12) . ?
Fe2 P4 2.2746(12) . ?
Fe2 N3 1.946(3) . ?
Fe2 C78 1.925(4) . ?
Fe1 P2 2.2688(12) . ?
Fe1 P1 2.2856(12) . ?
Fe1 N1 1.942(3) . ?
Fe1 C31 1.929(4) . ?
P3 C53 1.867(4) . ?
P3 C52 1.862(4) . ?
P3 C59 1.842(4) . ?
P2 C25 1.843(4) . ?
P2 C19 1.843(4) . ?
P2 C18 1.861(4) . ?
P4 C66 1.839(4) . ?
P4 C65 1.860(4) . ?
P4 C72 1.846(4) . ?
P1 C12 1.862(5) . ?
P1 C6 1.846(5) . ?
P1 C5 1.861(5) . ?
O4 B2 1.386(6) . ?
O4 C90A 1.490(10) . ?
O4 C90B 1.428(16) . ?
O2 B1 1.388(6) . ?
O2 C43 1.452(6) . ?
N3 C51 1.390(5) . ?
N3 C48 1.384(5) . ?
O1 C42 1.460(5) . ?
O1 B1 1.379(6) . ?
N1 C4 1.383(5) . ?
N1 C1 1.395(5) . ?
O3 C89 1.456(5) . ?
O3 B2 1.385(6) . ?
N4 C78 1.268(5) . ?
N4 B2 1.394(6) . ?
N2 C31 1.264(5) . ?
N2 B1 1.392(6) . ?
C51 C65 1.487(6) . ?
C51 C50 1.370(6) . ?
C4 C18 1.484(6) . ?
C4 C3 1.369(6) . ?
C78 C79 1.533(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C32 1.546(5) . ?
C40 C36 1.523(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.540(5) . ?
C80 C81 1.528(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C25 1.511(6) . ?
C30 C29 1.537(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.546(6) . ?
C53 H53 1.0000 . ?
C53 C58 1.514(6) . ?
C53 C54 1.533(6) . ?
C31 C32 1.533(6) . ?
C79 C86 1.548(6) . ?
C79 C87 1.532(6) . ?
C1 C2 1.363(6) . ?
C1 C5 1.485(6) . ?
C66 H66 1.0000 . ?
C66 C71 1.522(6) . ?
C66 C67 1.541(6) . ?
C19 H19 1.0000 . ?
C19 C24 1.520(6) . ?
C19 C20 1.526(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.525(6) . ?
C48 C52 1.482(6) . ?
C48 C49 1.380(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.532(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.532(6) . ?
C60 C61 1.532(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.522(6) . ?
C73 C74 1.543(6) . ?
C59 H59 1.0000 . ?
C59 C64 1.534(6) . ?
C72 H72 1.0000 . ?
C72 C77 1.509(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(6) . ?
C12 C17 1.530(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.524(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.510(6) . ?
C81 H81 1.0000 . ?
C81 C88 1.537(6) . ?
C81 C82 1.530(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.533(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.509(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.528(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.434(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.542(6) . ?
C32 C33 1.537(6) . ?
C32 C39 1.537(6) . ?
C2 H2 0.9500 . ?
C42 C43 1.560(8) . ?
C42 C44 1.493(8) . ?
C42 C45 1.490(9) . ?
C6 H6 1.0000 . ?
C6 C7 1.534(6) . ?
C6 C11 1.536(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.426(6) . ?
C89 C90A 1.470(12) . ?
C89 C92A 1.519(11) . ?
C89 C91A 1.573(10) . ?
C89 C91B 1.469(15) . ?
C89 C92B 1.526(17) . ?
C89 C90B 1.691(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.511(6) . ?
C85 H85 1.0000 . ?
C85 C88 1.522(6) . ?
C85 C84 1.520(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.513(7) . ?
C83 H83 1.0000 . ?
C83 C87 1.534(6) . ?
C83 C84 1.547(7) . ?
C83 C82 1.537(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.527(6) . ?
C14 C15 1.519(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.512(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.538(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.536(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.506(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.513(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.531(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(7) . ?
C38 H38 1.0000 . ?
C38 C39 1.535(6) . ?
C38 C41 1.555(7) . ?
C38 C37 1.537(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.523(7) . ?
C34 H34 1.0000 . ?
C34 C33 1.524(7) . ?
C34 C41 1.523(8) . ?
C34 C35 1.514(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.529(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.518(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.536(7) . ?
C36 C35 1.541(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.514(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.506(7) . ?
C49 H49 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.522(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.519(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C43 1.499(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C43 C46 1.554(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C90A C94A 1.529(12) . ?
C90A C93A 1.573(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C99 H99 0.9500 . ?
C99 C98 1.474(13) . ?
C99 C100 1.430(13) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.413(13) . ?
C97 C98 1.459(13) . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.517(15) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C98 H98 0.9500 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 C100 1.453(13) . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C94B C90B 1.46(2) . ?
C90B C93B 1.59(3) . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 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
P4 Fe2 P3 161.54(5) . . ?
N3 Fe2 P3 81.63(10) . . ?
N3 Fe2 P4 82.68(10) . . ?
C78 Fe2 P3 100.54(12) . . ?
C78 Fe2 P4 96.75(12) . . ?
C78 Fe2 N3 168.69(17) . . ?
P2 Fe1 P1 162.95(5) . . ?
N1 Fe1 P2 82.74(10) . . ?
N1 Fe1 P1 82.21(10) . . ?
C31 Fe1 P2 96.68(12) . . ?
C31 Fe1 P1 99.61(12) . . ?
C31 Fe1 N1 169.05(17) . . ?
C53 P3 Fe2 113.57(14) . . ?
C52 P3 Fe2 102.43(14) . . ?
C52 P3 C53 102.2(2) . . ?
C59 P3 Fe2 127.21(15) . . ?
C59 P3 C53 104.35(19) . . ?
C59 P3 C52 103.96(19) . . ?
C25 P2 Fe1 123.94(14) . . ?
C25 P2 C18 102.4(2) . . ?
C19 P2 Fe1 115.55(15) . . ?
C19 P2 C25 104.05(19) . . ?
C19 P2 C18 105.2(2) . . ?
C18 P2 Fe1 103.47(14) . . ?
C66 P4 Fe2 124.26(14) . . ?
C66 P4 C65 101.5(2) . . ?
C66 P4 C72 104.43(19) . . ?
C65 P4 Fe2 103.42(14) . . ?
C72 P4 Fe2 116.35(15) . . ?
C72 P4 C65 104.1(2) . . ?
C12 P1 Fe1 115.40(14) . . ?
C6 P1 Fe1 123.62(14) . . ?
C6 P1 C12 105.4(2) . . ?
C6 P1 C5 105.3(2) . . ?
C5 P1 Fe1 102.68(15) . . ?
C5 P1 C12 101.7(2) . . ?
B2 O4 C90A 104.9(5) . . ?
B2 O4 C90B 112.9(8) . . ?
B1 O2 C43 107.3(4) . . ?
C51 N3 Fe2 126.9(3) . . ?
C48 N3 Fe2 126.4(3) . . ?
C48 N3 C51 106.7(3) . . ?
B1 O1 C42 107.7(4) . . ?
C4 N1 Fe1 126.7(3) . . ?
C4 N1 C1 107.2(3) . . ?
C1 N1 Fe1 126.1(3) . . ?
B2 O3 C89 107.2(4) . . ?
C78 N4 B2 145.1(4) . . ?
C31 N2 B1 146.5(4) . . ?
N3 C51 C65 117.6(3) . . ?
C50 C51 N3 110.0(4) . . ?
C50 C51 C65 132.4(4) . . ?
N1 C4 C18 118.1(4) . . ?
C3 C4 N1 109.4(4) . . ?
C3 C4 C18 132.4(4) . . ?
N4 C78 Fe2 98.4(3) . . ?
N4 C78 C79 122.4(4) . . ?
C79 C78 Fe2 139.1(3) . . ?
H40A C40 H40B 108.1 . . ?
C32 C40 H40A 109.6 . . ?
C32 C40 H40B 109.6 . . ?
C36 C40 H40A 109.6 . . ?
C36 C40 H40B 109.6 . . ?
C36 C40 C32 110.3(4) . . ?
H80A C80 H80B 108.1 . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
C81 C80 H80A 109.6 . . ?
C81 C80 H80B 109.6 . . ?
C81 C80 C79 110.4(3) . . ?
H30A C30 H30B 108.2 . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C25 C30 C29 109.6(4) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
P2 C25 H25 107.1 . . ?
C30 C25 P2 115.4(3) . . ?
C30 C25 H25 107.1 . . ?
C30 C25 C26 109.7(4) . . ?
C26 C25 P2 110.0(3) . . ?
C26 C25 H25 107.1 . . ?
P3 C53 H53 108.0 . . ?
C58 C53 P3 113.9(3) . . ?
C58 C53 H53 108.0 . . ?
C58 C53 C54 110.9(3) . . ?
C54 C53 P3 107.8(3) . . ?
C54 C53 H53 108.0 . . ?
N2 C31 Fe1 100.6(3) . . ?
N2 C31 C32 122.1(4) . . ?
C32 C31 Fe1 137.3(3) . . ?
C78 C79 C80 111.4(3) . . ?
C78 C79 C86 108.1(3) . . ?
C80 C79 C86 108.3(3) . . ?
C87 C79 C78 111.9(3) . . ?
C87 C79 C80 107.9(3) . . ?
C87 C79 C86 109.2(4) . . ?
N1 C1 C5 118.0(4) . . ?
C2 C1 N1 109.2(4) . . ?
C2 C1 C5 132.6(4) . . ?
P4 C66 H66 107.0 . . ?
C71 C66 P4 115.2(3) . . ?
C71 C66 H66 107.0 . . ?
C71 C66 C67 109.7(4) . . ?
C67 C66 P4 110.6(3) . . ?
C67 C66 H66 107.0 . . ?
P2 C19 H19 106.8 . . ?
C24 C19 P2 116.1(3) . . ?
C24 C19 H19 106.8 . . ?
C24 C19 C20 111.0(4) . . ?
C20 C19 P2 108.8(3) . . ?
C20 C19 H19 106.8 . . ?
C66 C71 H71A 109.8 . . ?
C66 C71 H71B 109.8 . . ?
C66 C71 C70 109.4(4) . . ?
H71A C71 H71B 108.2 . . ?
C70 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
N3 C48 C52 118.1(4) . . ?
C49 C48 N3 109.5(4) . . ?
C49 C48 C52 132.3(4) . . ?
C53 C58 H58A 109.3 . . ?
C53 C58 H58B 109.3 . . ?
C53 C58 C57 111.7(4) . . ?
H58A C58 H58B 107.9 . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
P3 C52 H52A 110.3 . . ?
P3 C52 H52B 110.3 . . ?
C48 C52 P3 107.2(3) . . ?
C48 C52 H52A 110.3 . . ?
C48 C52 H52B 110.3 . . ?
H52A C52 H52B 108.5 . . ?
P2 C18 H18A 109.9 . . ?
P2 C18 H18B 109.9 . . ?
C4 C18 P2 109.0(3) . . ?
C4 C18 H18A 109.9 . . ?
C4 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
H60A C60 H60B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 C59 110.7(4) . . ?
P4 C65 H65A 109.8 . . ?
P4 C65 H65B 109.8 . . ?
C51 C65 P4 109.4(3) . . ?
C51 C65 H65A 109.8 . . ?
C51 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
H73A C73 H73B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 C74 110.7(4) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
P3 C59 H59 106.6 . . ?
C60 C59 P3 114.1(3) . . ?
C60 C59 H59 106.6 . . ?
C60 C59 C64 110.0(4) . . ?
C64 C59 P3 112.3(3) . . ?
C64 C59 H59 106.6 . . ?
P4 C72 H72 106.8 . . ?
C73 C72 P4 115.7(3) . . ?
C73 C72 H72 106.8 . . ?
C77 C72 P4 109.3(3) . . ?
C77 C72 C73 111.1(4) . . ?
C77 C72 H72 106.8 . . ?
P1 C12 H12 108.0 . . ?
C13 C12 P1 113.2(3) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C17 110.8(4) . . ?
C17 C12 P1 108.7(3) . . ?
C17 C12 H12 108.0 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.0 . . ?
C69 C70 C71 110.9(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C56 C57 C58 111.9(4) . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C80 C81 H81 109.4 . . ?
C80 C81 C88 109.5(4) . . ?
C80 C81 C82 109.7(4) . . ?
C88 C81 H81 109.4 . . ?
C82 C81 H81 109.4 . . ?
C82 C81 C88 109.6(4) . . ?
C79 C86 H86A 109.7 . . ?
C79 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
C85 C86 C79 109.8(4) . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C55 C56 C57 109.4(4) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C29 C30 110.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C19 C24 C23 110.5(4) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C31 C32 C40 110.9(3) . . ?
C31 C32 C33 108.5(3) . . ?
C31 C32 C39 111.7(3) . . ?
C33 C32 C40 108.2(3) . . ?
C39 C32 C40 107.6(3) . . ?
C39 C32 C33 110.0(4) . . ?
C1 C2 C3 107.2(4) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
O1 C42 C43 102.1(4) . . ?
O1 C42 C44 108.6(4) . . ?
O1 C42 C45 105.2(5) . . ?
C44 C42 C43 114.6(5) . . ?
C45 C42 C43 114.1(5) . . ?
C45 C42 C44 111.2(6) . . ?
P1 C6 H6 106.7 . . ?
C7 C6 P1 115.1(3) . . ?
C7 C6 H6 106.7 . . ?
C7 C6 C11 110.0(4) . . ?
C11 C6 P1 111.1(3) . . ?
C11 C6 H6 106.7 . . ?
C51 C50 H50 126.7 . . ?
C51 C50 C49 106.7(4) . . ?
C49 C50 H50 126.7 . . ?
O3 C89 C90A 104.3(5) . . ?
O3 C89 C92A 101.2(6) . . ?
O3 C89 C91A 108.2(5) . . ?
O3 C89 C91B 98.1(7) . . ?
O3 C89 C92B 116.9(8) . . ?
O3 C89 C90B 105.3(6) . . ?
C90A C89 C92A 117.8(7) . . ?
C90A C89 C91A 118.0(7) . . ?
C92A C89 C91A 105.7(7) . . ?
C91B C89 C92B 112.5(11) . . ?
C91B C89 C90B 108.6(11) . . ?
C92B C89 C90B 113.9(11) . . ?
P1 C5 H5A 110.2 . . ?
P1 C5 H5B 110.2 . . ?
C1 C5 P1 107.6(3) . . ?
C1 C5 H5A 110.2 . . ?
C1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 C53 112.6(4) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C86 C85 H85 109.1 . . ?
C88 C85 C86 109.8(4) . . ?
C88 C85 H85 109.1 . . ?
C84 C85 C86 109.7(4) . . ?
C84 C85 H85 109.1 . . ?
C84 C85 C88 109.9(4) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 C29 111.3(4) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C87 C83 H83 110.4 . . ?
C87 C83 C84 109.1(4) . . ?
C87 C83 C82 108.2(4) . . ?
C84 C83 H83 110.4 . . ?
C82 C83 H83 110.4 . . ?
C82 C83 C84 108.4(4) . . ?
C56 C55 C54 111.8(4) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C15 C14 C13 111.4(4) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 C70 111.6(4) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.1(4) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C72 C77 H77A 109.1 . . ?
C72 C77 H77B 109.1 . . ?
C72 C77 C76 112.4(4) . . ?
H77A C77 H77B 107.9 . . ?
C76 C77 H77A 109.1 . . ?
C76 C77 H77B 109.1 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 C73 111.2(4) . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C59 C64 H64A 109.6 . . ?
C59 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C63 C64 C59 110.2(4) . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C12 C13 C14 112.2(4) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 C66 110.5(4) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.8(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.8(4) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C39 C38 H38 110.4 . . ?
C39 C38 C41 109.3(4) . . ?
C39 C38 C37 108.6(4) . . ?
C41 C38 H38 110.4 . . ?
C37 C38 H38 110.4 . . ?
C37 C38 C41 107.8(4) . . ?
C79 C87 C83 111.6(4) . . ?
C79 C87 H87A 109.3 . . ?
C79 C87 H87B 109.3 . . ?
C83 C87 H87A 109.3 . . ?
C83 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C75 C76 C77 110.7(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C33 C34 H34 109.1 . . ?
C41 C34 H34 109.1 . . ?
C41 C34 C33 109.8(4) . . ?
C35 C34 H34 109.1 . . ?
C35 C34 C33 109.2(4) . . ?
C35 C34 C41 110.5(4) . . ?
C81 C88 H88A 109.9 . . ?
C81 C88 H88B 109.9 . . ?
C85 C88 C81 109.0(4) . . ?
C85 C88 H88A 109.9 . . ?
C85 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.6(4) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C69 C68 C67 111.3(4) . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C6 110.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C40 C36 H36 109.6 . . ?
C40 C36 C37 109.6(4) . . ?
C40 C36 C35 109.4(4) . . ?
C37 C36 H36 109.6 . . ?
C37 C36 C35 109.1(4) . . ?
C35 C36 H36 109.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 C24 110.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C12 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 C12 112.1(4) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C48 C49 C50 107.1(4) . . ?
C48 C49 H49 126.4 . . ?
C50 C49 H49 126.4 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 C32 110.4(4) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C74 C75 C76 111.4(4) . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C32 C39 H39A 109.4 . . ?
C32 C39 H39B 109.4 . . ?
C38 C39 C32 111.1(4) . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C85 C84 C83 110.2(4) . . ?
C85 C84 H84A 109.6 . . ?
C85 C84 H84B 109.6 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
C81 C82 C83 110.1(4) . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
H82A C82 H82B 108.2 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 C15 111.8(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C21 C22 C23 111.6(4) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C27 C26 111.5(4) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C38 C41 H41A 109.7 . . ?
C38 C41 H41B 109.7 . . ?
C34 C41 C38 110.0(4) . . ?
C34 C41 H41A 109.7 . . ?
C34 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 C38 110.4(4) . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O4 B2 N4 124.4(4) . . ?
O3 B2 O4 112.2(4) . . ?
O3 B2 N4 123.3(4) . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C60 111.3(4) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C34 C35 C36 109.3(4) . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.0(4) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.5(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C64 C63 C62 112.0(5) . . ?
H63A C63 H63B 107.9 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
O2 B1 N2 124.0(4) . . ?
O1 B1 O2 111.9(4) . . ?
O1 B1 N2 123.9(4) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 C61 111.3(4) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
O2 C43 C42 102.6(4) . . ?
O2 C43 C47 109.3(5) . . ?
O2 C43 C46 107.1(5) . . ?
C47 C43 C42 116.7(5) . . ?
C47 C43 C46 108.5(6) . . ?
C46 C43 C42 112.1(5) . . ?
C11 C10 C9 111.4(4) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C90A C94A 105.9(7) . . ?
O4 C90A C93A 103.9(8) . . ?
C89 C90A O4 104.9(6) . . ?
C89 C90A C94A 116.2(9) . . ?
C89 C90A C93A 115.5(8) . . ?
C94A C90A C93A 109.3(8) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C90A C94A H94A 109.5 . . ?
C90A C94A H94B 109.5 . . ?
C90A C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C98 C99 H99 118.7 . . ?
C100 C99 H99 118.7 . . ?
C100 C99 C98 122.6(9) . . ?
C89 C92A H92A 109.5 . . ?
C89 C92A H92B 109.5 . . ?
C89 C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
H97A C97 H97B 107.2 . . ?
C96 C97 H97A 107.8 . . ?
C96 C97 H97B 107.8 . . ?
C96 C97 C98 117.9(10) . . ?
C98 C97 H97A 107.8 . . ?
C98 C97 H97B 107.8 . . ?
C89 C91A H91A 109.5 . . ?
C89 C91A H91B 109.5 . . ?
C89 C91A H91C 109.5 . . ?
H91A C91A H91B 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C97 C96 H96A 107.8 . . ?
C97 C96 H96B 107.8 . . ?
C97 C96 C95 117.9(10) . . ?
H96A C96 H96B 107.2 . . ?
C95 C96 H96A 107.8 . . ?
C95 C96 H96B 107.8 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C99 C98 H98 120.2 . . ?
C97 C98 C99 119.6(9) . . ?
C97 C98 H98 120.2 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C99 C100 C101 117.2(10) . . ?
C99 C100 H10F 108.0 . . ?
C99 C100 H10G 108.0 . . ?
C101 C100 H10F 108.0 . . ?
C101 C100 H10G 108.0 . . ?
H10F C100 H10G 107.2 . . ?
C90A C93A H93A 109.5 . . ?
C90A C93A H93B 109.5 . . ?
C90A C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C89 C91B H91D 109.5 . . ?
C89 C91B H91E 109.5 . . ?
C89 C91B H91F 109.5 . . ?
H91D C91B H91E 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C89 C92B H92D 109.5 . . ?
C89 C92B H92E 109.5 . . ?
C89 C92B H92F 109.5 . . ?
H92D C92B H92E 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C90B C94B H94D 109.5 . . ?
C90B C94B H94E 109.5 . . ?
C90B C94B H94F 109.5 . . ?
O4 C90B C89 97.2(10) . . ?
O4 C90B C94B 111.7(14) . . ?
O4 C90B C93B 107.5(14) . . ?
C94B C90B C89 115.9(15) . . ?
C94B C90B C93B 111.4(17) . . ?
C93B C90B C89 112.0(14) . . ?
C90B C93B H93D 109.5 . . ?
C90B C93B H93E 109.5 . . ?
C90B C93B H93F 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 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
Fe2 P3 C53 C58 -95.0(3) . . . . ?
Fe2 P3 C53 C54 28.6(3) . . . . ?
Fe2 P3 C52 C48 -20.9(3) . . . . ?
Fe2 P3 C59 C60 -167.5(2) . . . . ?
Fe2 P3 C59 C64 -41.4(4) . . . . ?
Fe2 P4 C66 C71 -81.0(3) . . . . ?
Fe2 P4 C66 C67 44.0(4) . . . . ?
Fe2 P4 C65 C51 -0.4(4) . . . . ?
Fe2 P4 C72 C73 -172.5(3) . . . . ?
Fe2 P4 C72 C77 -46.2(4) . . . . ?
Fe2 N3 C51 C65 0.9(6) . . . . ?
Fe2 N3 C51 C50 -178.0(3) . . . . ?
Fe2 N3 C48 C52 -6.0(6) . . . . ?
Fe2 N3 C48 C49 177.9(3) . . . . ?
Fe2 C78 C79 C80 -128.5(4) . . . . ?
Fe2 C78 C79 C86 112.6(4) . . . . ?
Fe2 C78 C79 C87 -7.6(6) . . . . ?
Fe1 P2 C25 C30 -81.1(3) . . . . ?
Fe1 P2 C25 C26 43.7(4) . . . . ?
Fe1 P2 C19 C24 -170.9(3) . . . . ?
Fe1 P2 C19 C20 -44.9(4) . . . . ?
Fe1 P2 C18 C4 0.0(4) . . . . ?
Fe1 P1 C12 C13 -87.1(3) . . . . ?
Fe1 P1 C12 C17 36.5(3) . . . . ?
Fe1 P1 C6 C7 -173.9(3) . . . . ?
Fe1 P1 C6 C11 -48.0(4) . . . . ?
Fe1 P1 C5 C1 -18.5(3) . . . . ?
Fe1 N1 C4 C18 0.7(6) . . . . ?
Fe1 N1 C4 C3 -178.0(3) . . . . ?
Fe1 N1 C1 C2 177.6(3) . . . . ?
Fe1 N1 C1 C5 -5.7(6) . . . . ?
Fe1 C31 C32 C40 -130.0(4) . . . . ?
Fe1 C31 C32 C33 111.4(4) . . . . ?
Fe1 C31 C32 C39 -9.9(6) . . . . ?
P3 C53 C58 C57 173.4(3) . . . . ?
P3 C53 C54 C55 -177.1(3) . . . . ?
P3 C59 C64 C63 173.7(3) . . . . ?
P2 C25 C26 C27 173.7(4) . . . . ?
P2 C19 C24 C23 -178.6(3) . . . . ?
P2 C19 C20 C21 175.2(4) . . . . ?
P4 C66 C71 C70 -174.5(3) . . . . ?
P4 C66 C67 C68 173.6(3) . . . . ?
P4 C72 C77 C76 176.3(4) . . . . ?
P1 C12 C13 C14 175.3(3) . . . . ?
P1 C12 C17 C16 -178.5(3) . . . . ?
P1 C6 C7 C8 -177.3(4) . . . . ?
P1 C6 C11 C10 174.1(3) . . . . ?
N3 C51 C65 P4 -0.2(5) . . . . ?
N3 C51 C50 C49 0.4(5) . . . . ?
N3 C48 C52 P3 18.7(5) . . . . ?
N3 C48 C49 C50 -0.2(5) . . . . ?
O1 C42 C43 O2 28.5(5) . . . . ?
O1 C42 C43 C47 148.0(5) . . . . ?
O1 C42 C43 C46 -86.0(5) . . . . ?
N1 C4 C18 P2 -0.3(5) . . . . ?
N1 C4 C3 C2 0.2(5) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N1 C1 C5 P1 16.8(5) . . . . ?
O3 C89 C90A O4 25.3(8) . . . . ?
O3 C89 C90A C94A 141.8(7) . . . . ?
O3 C89 C90A C93A -88.3(8) . . . . ?
O3 C89 C90B O4 -18.2(11) . . . . ?
O3 C89 C90B C94B 100.3(14) . . . . ?
O3 C89 C90B C93B -130.4(12) . . . . ?
N4 C78 C79 C80 52.4(5) . . . . ?
N4 C78 C79 C86 -66.5(5) . . . . ?
N4 C78 C79 C87 173.3(4) . . . . ?
N2 C31 C32 C40 51.8(5) . . . . ?
N2 C31 C32 C33 -66.9(5) . . . . ?
N2 C31 C32 C39 171.8(4) . . . . ?
C51 N3 C48 C52 176.6(4) . . . . ?
C51 N3 C48 C49 0.5(5) . . . . ?
C51 C50 C49 C48 -0.1(6) . . . . ?
C4 N1 C1 C2 -0.5(5) . . . . ?
C4 N1 C1 C5 176.2(4) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C78 N4 B2 O4 77.6(8) . . . . ?
C78 N4 B2 O3 -106.9(7) . . . . ?
C78 C79 C86 C85 179.7(4) . . . . ?
C78 C79 C87 C83 177.4(3) . . . . ?
C40 C32 C33 C34 59.4(5) . . . . ?
C40 C32 C39 C38 -60.5(5) . . . . ?
C40 C36 C37 C38 59.1(5) . . . . ?
C40 C36 C35 C34 -60.3(6) . . . . ?
C80 C79 C86 C85 58.9(5) . . . . ?
C80 C79 C87 C83 -59.8(4) . . . . ?
C80 C81 C88 C85 -60.3(5) . . . . ?
C80 C81 C82 C83 59.9(5) . . . . ?
C30 C25 C26 C27 -58.3(5) . . . . ?
C30 C29 C28 C27 55.9(6) . . . . ?
C25 P2 C19 C24 49.9(4) . . . . ?
C25 P2 C19 C20 175.9(3) . . . . ?
C25 P2 C18 C4 129.8(3) . . . . ?
C25 C30 C29 C28 -59.1(5) . . . . ?
C25 C26 C27 C28 55.1(6) . . . . ?
C53 P3 C52 C48 96.9(3) . . . . ?
C53 P3 C59 C60 57.1(4) . . . . ?
C53 P3 C59 C64 -176.8(3) . . . . ?
C53 C58 C57 C56 -55.9(5) . . . . ?
C53 C54 C55 C56 55.3(5) . . . . ?
C31 N2 B1 O2 83.4(9) . . . . ?
C31 N2 B1 O1 -101.4(8) . . . . ?
C31 C32 C33 C34 179.7(4) . . . . ?
C31 C32 C39 C38 177.5(3) . . . . ?
C79 C80 C81 C88 60.4(5) . . . . ?
C79 C80 C81 C82 -59.9(5) . . . . ?
C79 C86 C85 C88 -60.6(5) . . . . ?
C79 C86 C85 C84 60.4(5) . . . . ?
C1 N1 C4 C18 178.8(4) . . . . ?
C1 N1 C4 C3 0.2(5) . . . . ?
C66 P4 C65 C51 129.3(3) . . . . ?
C66 P4 C72 C73 46.6(4) . . . . ?
C66 P4 C72 C77 172.9(3) . . . . ?
C66 C71 C70 C69 -59.0(5) . . . . ?
C66 C67 C68 C69 55.1(6) . . . . ?
C19 P2 C25 C30 53.7(4) . . . . ?
C19 P2 C25 C26 178.5(3) . . . . ?
C19 P2 C18 C4 -121.7(3) . . . . ?
C19 C24 C23 C22 -56.8(5) . . . . ?
C19 C20 C21 C22 55.3(6) . . . . ?
C71 C66 C67 C68 -58.3(5) . . . . ?
C71 C70 C69 C68 56.2(5) . . . . ?
C48 N3 C51 C65 178.3(4) . . . . ?
C48 N3 C51 C50 -0.6(5) . . . . ?
C58 C53 C54 C55 -51.7(5) . . . . ?
C58 C57 C56 C55 57.7(5) . . . . ?
C52 P3 C53 C58 155.5(3) . . . . ?
C52 P3 C53 C54 -80.9(3) . . . . ?
C52 P3 C59 C60 -49.7(4) . . . . ?
C52 P3 C59 C64 76.5(3) . . . . ?
C52 C48 C49 C50 -175.6(5) . . . . ?
C18 P2 C25 C30 163.1(3) . . . . ?
C18 P2 C25 C26 -72.1(3) . . . . ?
C18 P2 C19 C24 -57.4(4) . . . . ?
C18 P2 C19 C20 68.6(4) . . . . ?
C18 C4 C3 C2 -178.1(5) . . . . ?
C60 C59 C64 C63 -58.0(5) . . . . ?
C60 C61 C62 C63 53.8(6) . . . . ?
C65 P4 C66 C71 163.9(3) . . . . ?
C65 P4 C66 C67 -71.1(3) . . . . ?
C65 P4 C72 C73 -59.4(4) . . . . ?
C65 P4 C72 C77 66.9(4) . . . . ?
C65 C51 C50 C49 -178.2(5) . . . . ?
C73 C72 C77 C76 -54.8(6) . . . . ?
C73 C74 C75 C76 56.5(6) . . . . ?
C59 P3 C53 C58 47.4(3) . . . . ?
C59 P3 C53 C54 171.0(3) . . . . ?
C59 P3 C52 C48 -154.8(3) . . . . ?
C59 C60 C61 C62 -55.5(6) . . . . ?
C59 C64 C63 C62 57.1(5) . . . . ?
C72 P4 C66 C71 55.9(3) . . . . ?
C72 P4 C66 C67 -179.1(3) . . . . ?
C72 P4 C65 C51 -122.4(3) . . . . ?
C72 C73 C74 C75 -56.3(5) . . . . ?
C72 C77 C76 C75 54.4(6) . . . . ?
C12 P1 C6 C7 50.3(4) . . . . ?
C12 P1 C6 C11 176.2(3) . . . . ?
C12 P1 C5 C1 101.2(3) . . . . ?
C12 C17 C16 C15 55.7(6) . . . . ?
C70 C69 C68 C67 -54.0(6) . . . . ?
C57 C56 C55 C54 -57.4(5) . . . . ?
C81 C80 C79 C78 -177.9(3) . . . . ?
C81 C80 C79 C86 -59.2(5) . . . . ?
C81 C80 C79 C87 58.9(4) . . . . ?
C86 C79 C87 C83 57.8(4) . . . . ?
C86 C85 C88 C81 60.6(5) . . . . ?
C86 C85 C84 C83 -60.4(5) . . . . ?
C29 C30 C25 P2 -175.1(3) . . . . ?
C29 C30 C25 C26 60.0(5) . . . . ?
C29 C28 C27 C26 -54.1(6) . . . . ?
C3 C4 C18 P2 177.9(4) . . . . ?
C24 C19 C20 C21 -55.9(6) . . . . ?
C24 C23 C22 C21 57.0(6) . . . . ?
C32 C40 C36 C37 -60.1(5) . . . . ?
C32 C40 C36 C35 59.5(5) . . . . ?
C2 C1 C5 P1 -167.4(5) . . . . ?
C42 O1 B1 O2 9.0(6) . . . . ?
C42 O1 B1 N2 -166.7(5) . . . . ?
C6 P1 C12 C13 53.0(4) . . . . ?
C6 P1 C12 C17 176.5(3) . . . . ?
C6 P1 C5 C1 -149.1(3) . . . . ?
C6 C7 C8 C9 -55.9(6) . . . . ?
C6 C11 C10 C9 57.6(5) . . . . ?
C50 C51 C65 P4 178.4(4) . . . . ?
C89 O3 B2 O4 5.6(6) . . . . ?
C89 O3 B2 N4 -170.4(4) . . . . ?
C5 P1 C12 C13 162.6(3) . . . . ?
C5 P1 C12 C17 -73.8(3) . . . . ?
C5 P1 C6 C7 -56.8(4) . . . . ?
C5 P1 C6 C11 69.1(3) . . . . ?
C5 C1 C2 C3 -175.4(5) . . . . ?
C54 C53 C58 C57 51.5(5) . . . . ?
C14 C15 C16 C17 -56.2(6) . . . . ?
C20 C19 C24 C23 56.5(5) . . . . ?
C20 C21 C22 C23 -56.2(6) . . . . ?
C77 C76 C75 C74 -55.1(6) . . . . ?
C74 C73 C72 P4 -179.6(3) . . . . ?
C74 C73 C72 C77 55.0(5) . . . . ?
C64 C63 C62 C61 -55.1(6) . . . . ?
C13 C12 C17 C16 -53.5(5) . . . . ?
C13 C14 C15 C16 55.2(6) . . . . ?
C67 C66 C71 C70 60.0(5) . . . . ?
C15 C14 C13 C12 -54.4(6) . . . . ?
C7 C6 C11 C10 -57.3(5) . . . . ?
C7 C8 C9 C10 55.3(6) . . . . ?
C87 C79 C86 C85 -58.4(5) . . . . ?
C87 C83 C84 C85 58.4(5) . . . . ?
C87 C83 C82 C81 -59.1(5) . . . . ?
C88 C81 C82 C83 -60.3(5) . . . . ?
C88 C85 C84 C83 60.5(5) . . . . ?
C11 C6 C7 C8 56.3(5) . . . . ?
C36 C40 C32 C31 -177.4(4) . . . . ?
C36 C40 C32 C33 -58.6(5) . . . . ?
C36 C40 C32 C39 60.1(5) . . . . ?
C17 C12 C13 C14 52.9(5) . . . . ?
C49 C48 C52 P3 -166.2(5) . . . . ?
C33 C32 C39 C38 57.1(5) . . . . ?
C33 C34 C41 C38 -60.1(5) . . . . ?
C33 C34 C35 C36 60.9(6) . . . . ?
C39 C32 C33 C34 -57.9(5) . . . . ?
C39 C38 C41 C34 58.6(5) . . . . ?
C39 C38 C37 C36 -58.4(5) . . . . ?
C84 C85 C88 C81 -60.2(5) . . . . ?
C84 C83 C87 C79 -57.6(5) . . . . ?
C84 C83 C82 C81 59.0(5) . . . . ?
C82 C81 C88 C85 60.0(5) . . . . ?
C82 C83 C87 C79 60.1(5) . . . . ?
C82 C83 C84 C85 -59.1(5) . . . . ?
C41 C38 C39 C32 -57.2(5) . . . . ?
C41 C38 C37 C36 59.8(5) . . . . ?
C41 C34 C33 C32 59.8(5) . . . . ?
C41 C34 C35 C36 -59.9(6) . . . . ?
C37 C38 C39 C32 60.1(5) . . . . ?
C37 C38 C41 C34 -59.2(5) . . . . ?
C37 C36 C35 C34 59.5(5) . . . . ?
B2 O4 C90A C89 -22.3(8) . . . . ?
B2 O4 C90A C94A -145.6(8) . . . . ?
B2 O4 C90A C93A 99.3(7) . . . . ?
B2 O4 C90B C89 22.5(12) . . . . ?
B2 O4 C90B C94B -99.2(15) . . . . ?
B2 O4 C90B C93B 138.3(12) . . . . ?
B2 O3 C89 C90A -19.4(7) . . . . ?
B2 O3 C89 C92A 103.3(6) . . . . ?
B2 O3 C89 C91A -145.9(6) . . . . ?
B2 O3 C89 C91B -103.5(9) . . . . ?
B2 O3 C89 C92B 136.0(10) . . . . ?
B2 O3 C89 C90B 8.3(8) . . . . ?
B2 N4 C78 Fe2 -174.9(6) . . . . ?
B2 N4 C78 C79 4.5(9) . . . . ?
C61 C60 C59 P3 -175.2(3) . . . . ?
C61 C60 C59 C64 57.4(5) . . . . ?
C35 C34 C33 C32 -61.4(5) . . . . ?
C35 C34 C41 C38 60.3(5) . . . . ?
C35 C36 C37 C38 -60.6(5) . . . . ?
C8 C9 C10 C11 -56.0(6) . . . . ?
B1 O2 C43 C42 -24.3(6) . . . . ?
B1 O2 C43 C47 -148.7(5) . . . . ?
B1 O2 C43 C46 93.9(5) . . . . ?
B1 O1 C42 C43 -23.2(5) . . . . ?
B1 O1 C42 C44 -144.6(6) . . . . ?
B1 O1 C42 C45 96.2(6) . . . . ?
B1 N2 C31 Fe1 -175.7(6) . . . . ?
B1 N2 C31 C32 3.1(9) . . . . ?
C43 O2 B1 O1 10.8(6) . . . . ?
C43 O2 B1 N2 -173.6(5) . . . . ?
C44 C42 C43 O2 145.8(5) . . . . ?
C44 C42 C43 C47 -94.8(7) . . . . ?
C44 C42 C43 C46 31.2(6) . . . . ?
C45 C42 C43 O2 -84.4(6) . . . . ?
C45 C42 C43 C47 35.1(7) . . . . ?
C45 C42 C43 C46 161.1(5) . . . . ?
C90A O4 B2 O3 10.6(7) . . . . ?
C90A O4 B2 N4 -173.5(6) . . . . ?
C92A C89 C90A O4 -85.8(9) . . . . ?
C92A C89 C90A C94A 30.7(11) . . . . ?
C92A C89 C90A C93A 160.5(8) . . . . ?
C91A C89 C90A O4 145.4(6) . . . . ?
C91A C89 C90A C94A -98.1(10) . . . . ?
C91A C89 C90A C93A 31.7(10) . . . . ?
C96 C97 C98 C99 173.1(11) . . . . ?
C98 C99 C100 C101 173.0(12) . . . . ?
C98 C97 C96 C95 -171.3(11) . . . . ?
C100 C99 C98 C97 -176.8(13) . . . . ?
C91B C89 C90B O4 86.1(12) . . . . ?
C91B C89 C90B C94B -155.4(14) . . . . ?
C91B C89 C90B C93B -26.1(16) . . . . ?
C92B C89 C90B O4 -147.6(10) . . . . ?
C92B C89 C90B C94B -29.1(18) . . . . ?
C92B C89 C90B C93B 100.2(15) . . . . ?
C90B O4 B2 O3 -20.4(10) . . . . ?
C90B O4 B2 N4 155.6(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.452 0.244 0.063 526.5 93.6 '1.5 C7H16'
2 -0.070 0.256 0.563 526.5 93.8 '1.5 C7H16'
3 -0.403 0.744 0.437 526.5 91.1 '1.5 C7H16'
4 -0.645 0.756 0.937 526.5 91.3 '1.5 C7H16'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_vrf_PLAT097_hpd_anav1           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.05 eA-3  
RESPONSE: The alert was due to a q peak that not assigned to any element.
Upon close observation, the electron density peak is approximately 2 Ang
from the nearest C-atom. Therefore, such electron density peak is likely 
notfrom an unaccounted atom type.
;
_vrf_PLAT971_hpd_anav1           
;
PROBLEM: Check Calcd Resid. Dens.  1.96Ang From C00I            3.64 eA-3  
RESPONSE: The alert was due to a q peak that not assigned to any element.
Upon close observation, the electron density peak is approximately 2 Ang
from the nearest C-atom. Therefore, such electron density peak is likely 
not from an unaccounted atom type.
;
