# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_130705ccy_0m
_database_code_depnum_ccdc_archive 'CCDC 1545022'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_absolute_configuration 11S,P2R
_chemical_formula_sum            'C38 H37 Fe N P2'
_chemical_formula_weight         625.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.4335(9)
_cell_length_b                   13.3730(11)
_cell_length_c                   22.9802(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3206.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5358
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21300
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.50
_reflns_number_total             6643
_reflns_number_gt                5736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.4520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_number_reflns         6643
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9570(2) 0.82565(15) 0.73735(9) 0.0329(5) Uani 1 1 d . . .
C2 C 1.0233(2) 0.73233(16) 0.73997(10) 0.0414(6) Uani 1 1 d . . .
H2 H 1.0566 0.6950 0.7065 0.050 Uiso 1 1 calc R . .
C3 C 1.0334(2) 0.70331(17) 0.79873(11) 0.0490(6) Uani 1 1 d . . .
H3 H 1.0752 0.6425 0.8131 0.059 Uiso 1 1 calc R . .
C4 C 0.9747(2) 0.77742(18) 0.83334(10) 0.0452(6) Uani 1 1 d . . .
H4 H 0.9689 0.7768 0.8759 0.054 Uiso 1 1 calc R . .
C5 C 0.9270(2) 0.85439(16) 0.79608(9) 0.0363(5) Uani 1 1 d . . .
C6 C 1.2178(3) 0.9633(3) 0.76247(18) 0.0793(10) Uani 1 1 d . . .
H6 H 1.1847 1.0184 0.7387 0.095 Uiso 1 1 calc R . .
C7 C 1.2799(3) 0.8798(3) 0.74218(15) 0.0848(12) Uani 1 1 d . . .
H7 H 1.2988 0.8649 0.7013 0.102 Uiso 1 1 calc R . .
C8 C 1.3126(3) 0.8197(2) 0.7902(2) 0.0884(11) Uani 1 1 d . . .
H8 H 1.3591 0.7561 0.7891 0.106 Uiso 1 1 calc R . .
C9 C 1.2701(3) 0.8692(3) 0.83914(15) 0.0817(11) Uani 1 1 d . . .
H9 H 1.2798 0.8460 0.8793 0.098 Uiso 1 1 calc R . .
C10 C 1.2122(3) 0.9565(3) 0.82213(18) 0.0809(10) Uani 1 1 d . . .
H10 H 1.1735 1.0060 0.8482 0.097 Uiso 1 1 calc R . .
C11 C 0.8568(2) 0.94863(18) 0.81160(9) 0.0425(6) Uani 1 1 d . . .
H11 H 0.9044 1.0038 0.7937 0.051 Uiso 1 1 calc R . .
C12 C 0.8556(3) 0.9689(2) 0.87748(11) 0.0713(9) Uani 1 1 d . . .
H12A H 0.8116 1.0306 0.8850 0.107 Uiso 1 1 calc R . .
H12B H 0.9420 0.9735 0.8915 0.107 Uiso 1 1 calc R . .
H12C H 0.8122 0.9152 0.8970 0.107 Uiso 1 1 calc R . .
C13 C 0.6478(3) 0.8667(2) 0.80256(12) 0.0714(9) Uani 1 1 d . . .
H13A H 0.6217 0.8784 0.8420 0.107 Uiso 1 1 calc R . .
H13B H 0.6931 0.8043 0.8003 0.107 Uiso 1 1 calc R . .
H13C H 0.5735 0.8641 0.7780 0.107 Uiso 1 1 calc R . .
C14 C 0.6664(3) 1.0430(2) 0.78503(13) 0.0729(9) Uani 1 1 d . . .
H14A H 0.5881 1.0392 0.7632 0.109 Uiso 1 1 calc R . .
H14B H 0.7212 1.0929 0.7682 0.109 Uiso 1 1 calc R . .
H14C H 0.6475 1.0607 0.8246 0.109 Uiso 1 1 calc R . .
C15 C 1.0134(2) 0.84965(16) 0.61777(9) 0.0379(5) Uani 1 1 d . . .
C16 C 1.1132(2) 0.90969(18) 0.59950(10) 0.0473(6) Uani 1 1 d . . .
H16 H 1.1259 0.9713 0.6173 0.057 Uiso 1 1 calc R . .
C17 C 1.1951(3) 0.8801(2) 0.55512(12) 0.0639(8) Uani 1 1 d . . .
H17 H 1.2627 0.9211 0.5439 0.077 Uiso 1 1 calc R . .
C18 C 1.1756(3) 0.7901(2) 0.52789(13) 0.0729(9) Uani 1 1 d . . .
H18 H 1.2294 0.7702 0.4978 0.088 Uiso 1 1 calc R . .
C19 C 1.0774(3) 0.7301(2) 0.54509(13) 0.0715(9) Uani 1 1 d . . .
H19 H 1.0648 0.6689 0.5267 0.086 Uiso 1 1 calc R . .
C20 C 0.9958(3) 0.75862(18) 0.58963(11) 0.0542(7) Uani 1 1 d . . .
H20 H 0.9290 0.7168 0.6008 0.065 Uiso 1 1 calc R . .
C21 C 0.7537(2) 0.84416(16) 0.65737(8) 0.0323(5) Uani 1 1 d . . .
C22 C 0.7243(2) 0.74534(16) 0.67069(10) 0.0429(6) Uani 1 1 d . . .
H22 H 0.7862 0.7056 0.6884 0.051 Uiso 1 1 calc R . .
C23 C 0.6061(3) 0.70478(17) 0.65841(10) 0.0484(6) Uani 1 1 d . . .
H23 H 0.5891 0.6383 0.6674 0.058 Uiso 1 1 calc R . .
C24 C 0.5135(2) 0.76291(18) 0.63278(11) 0.0491(6) Uani 1 1 d . . .
H24 H 0.4332 0.7360 0.6247 0.059 Uiso 1 1 calc R . .
C25 C 0.5395(2) 0.86120(16) 0.61907(10) 0.0414(5) Uani 1 1 d . . .
H25 H 0.4764 0.9000 0.6016 0.050 Uiso 1 1 calc R . .
C26 C 0.6592(2) 0.90368(16) 0.63097(8) 0.0333(5) Uani 1 1 d . . .
C27 C 0.5397(2) 1.07820(16) 0.58549(10) 0.0424(6) Uani 1 1 d . . .
C28 C 0.4444(3) 1.1127(2) 0.62192(13) 0.0608(7) Uani 1 1 d . . .
H28 H 0.4599 1.1169 0.6617 0.073 Uiso 1 1 calc R . .
C29 C 0.3261(3) 1.1412(2) 0.60032(16) 0.0753(9) Uani 1 1 d . . .
H29 H 0.2618 1.1623 0.6255 0.090 Uiso 1 1 calc R . .
C30 C 0.3043(3) 1.1382(2) 0.54113(18) 0.0800(10) Uani 1 1 d . . .
H30 H 0.2256 1.1586 0.5263 0.096 Uiso 1 1 calc R . .
C31 C 0.3961(3) 1.1059(2) 0.50488(15) 0.0743(9) Uani 1 1 d . . .
H31 H 0.3802 1.1034 0.4651 0.089 Uiso 1 1 calc R . .
C32 C 0.5152(3) 1.07590(19) 0.52617(12) 0.0565(7) Uani 1 1 d . . .
H32 H 0.5783 1.0543 0.5005 0.068 Uiso 1 1 calc R . .
C33 C 0.7983(2) 1.03608(16) 0.55584(9) 0.0388(5) Uani 1 1 d . . .
C34 C 0.8634(3) 1.12340(18) 0.54201(12) 0.0538(7) Uani 1 1 d . . .
H34 H 0.8499 1.1806 0.5642 0.065 Uiso 1 1 calc R . .
C35 C 0.9480(3) 1.1265(2) 0.49579(14) 0.0696(9) Uani 1 1 d . . .
H35 H 0.9894 1.1861 0.4866 0.084 Uiso 1 1 calc R . .
C36 C 0.9713(3) 1.0427(3) 0.46347(12) 0.0678(8) Uani 1 1 d . . .
H36 H 1.0291 1.0449 0.4327 0.081 Uiso 1 1 calc R . .
C37 C 0.9090(3) 0.9557(2) 0.47666(11) 0.0603(7) Uani 1 1 d . . .
H37 H 0.9253 0.8983 0.4550 0.072 Uiso 1 1 calc R . .
C38 C 0.8217(3) 0.95260(18) 0.52217(10) 0.0466(6) Uani 1 1 d . . .
H38 H 0.7783 0.8934 0.5301 0.056 Uiso 1 1 calc R . .
Fe1 Fe 1.12024(3) 0.83843(2) 0.785844(14) 0.03826(9) Uani 1 1 d . . .
N1 N 0.73060(18) 0.94663(14) 0.78367(8) 0.0454(5) Uani 1 1 d . . .
P2 P 0.90948(5) 0.90092(4) 0.67521(2) 0.03246(13) Uani 1 1 d . . .
P3 P 0.69098(6) 1.03807(4) 0.61879(2) 0.03734(14) 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
C1 C2 1.428(3) . ?
C1 C5 1.438(3) . ?
C1 P2 1.816(2) . ?
C1 Fe1 2.043(2) . ?
C2 C3 1.409(3) . ?
C2 Fe1 2.037(2) . ?
C2 H2 0.9800 . ?
C3 C4 1.411(3) . ?
C3 Fe1 2.043(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.429(3) . ?
C4 Fe1 2.041(2) . ?
C4 H4 0.9800 . ?
C5 C11 1.500(3) . ?
C5 Fe1 2.042(2) . ?
C6 C7 1.372(5) . ?
C6 C10 1.375(4) . ?
C6 Fe1 2.028(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.406(5) . ?
C7 Fe1 2.022(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.379(5) . ?
C8 Fe1 2.025(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.372(5) . ?
C9 Fe1 2.029(3) . ?
C9 H9 0.9800 . ?
C10 Fe1 2.027(3) . ?
C10 H10 0.9800 . ?
C11 N1 1.465(3) . ?
C11 C12 1.538(3) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.441(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.453(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.380(3) . ?
C15 C20 1.391(3) . ?
C15 P2 1.841(2) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.391(3) . ?
C21 C26 1.405(3) . ?
C21 P2 1.840(2) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9300 . ?
C26 P3 1.849(2) . ?
C27 C28 1.380(3) . ?
C27 C32 1.387(3) . ?
C27 P3 1.834(2) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.341(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.380(3) . ?
C33 C34 1.388(3) . ?
C33 P3 1.829(2) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9300 . ?
C38 H38 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
C2 C1 C5 107.43(18) . . ?
C2 C1 P2 130.52(16) . . ?
C5 C1 P2 122.03(16) . . ?
C2 C1 Fe1 69.29(13) . . ?
C5 C1 Fe1 69.35(12) . . ?
P2 C1 Fe1 127.61(11) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 Fe1 70.03(14) . . ?
C1 C2 Fe1 69.73(12) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe1 69.56(13) . . ?
C4 C3 Fe1 69.70(14) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 Fe1 69.88(14) . . ?
C5 C4 Fe1 69.55(13) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.1(2) . . ?
C4 C5 C11 129.3(2) . . ?
C1 C5 C11 123.64(19) . . ?
C4 C5 Fe1 69.48(13) . . ?
C1 C5 Fe1 69.42(12) . . ?
C11 C5 Fe1 126.66(15) . . ?
C7 C6 C10 107.8(3) . . ?
C7 C6 Fe1 69.93(19) . . ?
C10 C6 Fe1 70.14(19) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 Fe1 70.45(18) . . ?
C8 C7 Fe1 69.80(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 106.7(3) . . ?
C9 C8 Fe1 70.25(18) . . ?
C7 C8 Fe1 69.54(17) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Fe1 70.18(18) . . ?
C8 C9 Fe1 69.97(17) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C6 108.7(3) . . ?
C9 C10 Fe1 70.29(18) . . ?
C6 C10 Fe1 70.21(19) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 125.6 . . ?
N1 C11 C5 108.60(18) . . ?
N1 C11 C12 115.3(2) . . ?
C5 C11 C12 112.7(2) . . ?
N1 C11 H11 106.6 . . ?
C5 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 P2 116.49(17) . . ?
C20 C15 P2 125.56(19) . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 P2 122.53(17) . . ?
C26 C21 P2 118.85(16) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 118.7(2) . . ?
C25 C26 P3 121.71(17) . . ?
C21 C26 P3 119.34(16) . . ?
C28 C27 C32 118.1(2) . . ?
C28 C27 P3 117.72(19) . . ?
C32 C27 P3 124.2(2) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 117.7(2) . . ?
C38 C33 P3 124.29(18) . . ?
C34 C33 P3 117.93(19) . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 121.0(2) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C7 Fe1 C8 40.66(14) . . ?
C7 Fe1 C6 39.62(14) . . ?
C8 Fe1 C6 67.48(14) . . ?
C7 Fe1 C10 66.49(14) . . ?
C8 Fe1 C10 66.86(14) . . ?
C6 Fe1 C10 39.65(13) . . ?
C7 Fe1 C9 66.98(13) . . ?
C8 Fe1 C9 39.78(14) . . ?
C6 Fe1 C9 66.79(13) . . ?
C10 Fe1 C9 39.54(14) . . ?
C7 Fe1 C2 110.06(12) . . ?
C8 Fe1 C2 115.58(13) . . ?
C6 Fe1 C2 133.30(13) . . ?
C10 Fe1 C2 172.17(15) . . ?
C9 Fe1 C2 146.81(14) . . ?
C7 Fe1 C4 171.16(16) . . ?
C8 Fe1 C4 131.47(14) . . ?
C6 Fe1 C4 147.62(15) . . ?
C10 Fe1 C4 116.34(13) . . ?
C9 Fe1 C4 109.39(12) . . ?
C2 Fe1 C4 68.19(10) . . ?
C7 Fe1 C5 147.40(14) . . ?
C8 Fe1 C5 170.52(15) . . ?
C6 Fe1 C5 116.13(12) . . ?
C10 Fe1 C5 109.80(12) . . ?
C9 Fe1 C5 132.13(14) . . ?
C2 Fe1 C5 69.00(9) . . ?
C4 Fe1 C5 40.97(9) . . ?
C7 Fe1 C3 132.79(15) . . ?
C8 Fe1 C3 108.86(12) . . ?
C6 Fe1 C3 171.58(15) . . ?
C10 Fe1 C3 147.06(14) . . ?
C9 Fe1 C3 115.71(12) . . ?
C2 Fe1 C3 40.41(9) . . ?
C4 Fe1 C3 40.42(10) . . ?
C5 Fe1 C3 68.76(9) . . ?
C7 Fe1 C1 116.05(12) . . ?
C8 Fe1 C1 147.44(15) . . ?
C6 Fe1 C1 110.06(11) . . ?
C10 Fe1 C1 133.17(13) . . ?
C9 Fe1 C1 171.58(15) . . ?
C2 Fe1 C1 40.98(9) . . ?
C4 Fe1 C1 68.76(9) . . ?
C5 Fe1 C1 41.23(8) . . ?
C3 Fe1 C1 68.61(9) . . ?
C13 N1 C14 112.0(2) . . ?
C13 N1 C11 114.8(2) . . ?
C14 N1 C11 112.9(2) . . ?
C1 P2 C21 100.82(10) . . ?
C1 P2 C15 101.33(10) . . ?
C21 P2 C15 101.95(10) . . ?
C33 P3 C27 101.60(11) . . ?
C33 P3 C26 102.44(10) . . ?
C27 P3 C26 101.13(10) . . ?

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
C5 C1 C2 C3 0.4(3) . . . . ?
P2 C1 C2 C3 -178.15(18) . . . . ?
Fe1 C1 C2 C3 59.49(17) . . . . ?
C5 C1 C2 Fe1 -59.08(15) . . . . ?
P2 C1 C2 Fe1 122.36(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
Fe1 C2 C3 C4 59.11(18) . . . . ?
C1 C2 C3 Fe1 -59.30(16) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
Fe1 C3 C4 C5 58.92(16) . . . . ?
C2 C3 C4 Fe1 -59.03(18) . . . . ?
C3 C4 C5 C1 0.4(3) . . . . ?
Fe1 C4 C5 C1 59.48(15) . . . . ?
C3 C4 C5 C11 179.7(2) . . . . ?
Fe1 C4 C5 C11 -121.2(2) . . . . ?
C3 C4 C5 Fe1 -59.12(18) . . . . ?
C2 C1 C5 C4 -0.5(2) . . . . ?
P2 C1 C5 C4 178.24(16) . . . . ?
Fe1 C1 C5 C4 -59.52(15) . . . . ?
C2 C1 C5 C11 -179.9(2) . . . . ?
P2 C1 C5 C11 -1.2(3) . . . . ?
Fe1 C1 C5 C11 121.1(2) . . . . ?
C2 C1 C5 Fe1 59.04(15) . . . . ?
P2 C1 C5 Fe1 -122.24(16) . . . . ?
C10 C6 C7 C8 0.4(4) . . . . ?
Fe1 C6 C7 C8 -59.8(2) . . . . ?
C10 C6 C7 Fe1 60.2(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
Fe1 C7 C8 C9 -60.7(2) . . . . ?
C6 C7 C8 Fe1 60.2(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 -59.8(2) . . . . ?
C7 C8 C9 Fe1 60.3(2) . . . . ?
C8 C9 C10 C6 -0.2(4) . . . . ?
Fe1 C9 C10 C6 -59.9(2) . . . . ?
C8 C9 C10 Fe1 59.7(2) . . . . ?
C7 C6 C10 C9 -0.1(4) . . . . ?
Fe1 C6 C10 C9 60.0(2) . . . . ?
C7 C6 C10 Fe1 -60.1(2) . . . . ?
C4 C5 C11 N1 -119.5(2) . . . . ?
C1 C5 C11 N1 59.8(3) . . . . ?
Fe1 C5 C11 N1 148.03(16) . . . . ?
C4 C5 C11 C12 9.5(3) . . . . ?
C1 C5 C11 C12 -171.2(2) . . . . ?
Fe1 C5 C11 C12 -83.0(2) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
P2 C15 C16 C17 -177.8(2) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
P2 C15 C20 C19 177.0(2) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
P2 C21 C22 C23 178.28(18) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C24 C25 C26 P3 -174.56(18) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
P2 C21 C26 C25 -178.07(16) . . . . ?
C22 C21 C26 P3 174.63(16) . . . . ?
P2 C21 C26 P3 -3.3(2) . . . . ?
C32 C27 C28 C29 2.1(4) . . . . ?
P3 C27 C28 C29 -177.9(2) . . . . ?
C27 C28 C29 C30 -2.1(4) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
P3 C27 C32 C31 178.6(2) . . . . ?
C30 C31 C32 C27 0.7(5) . . . . ?
C38 C33 C34 C35 0.5(4) . . . . ?
P3 C33 C34 C35 178.6(2) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C34 C33 C38 C37 1.1(4) . . . . ?
P3 C33 C38 C37 -176.96(19) . . . . ?
C36 C37 C38 C33 -1.7(4) . . . . ?
C6 C7 Fe1 C8 -119.0(3) . . . . ?
C8 C7 Fe1 C6 119.0(3) . . . . ?
C6 C7 Fe1 C10 -37.7(2) . . . . ?
C8 C7 Fe1 C10 81.3(2) . . . . ?
C6 C7 Fe1 C9 -80.9(2) . . . . ?
C8 C7 Fe1 C9 38.1(2) . . . . ?
C6 C7 Fe1 C2 134.7(2) . . . . ?
C8 C7 Fe1 C2 -106.3(2) . . . . ?
C6 C7 Fe1 C4 -148.3(7) . . . . ?
C8 C7 Fe1 C4 -29.3(9) . . . . ?
C6 C7 Fe1 C5 52.6(3) . . . . ?
C8 C7 Fe1 C5 171.6(2) . . . . ?
C6 C7 Fe1 C3 174.69(19) . . . . ?
C8 C7 Fe1 C3 -66.3(2) . . . . ?
C6 C7 Fe1 C1 90.5(2) . . . . ?
C8 C7 Fe1 C1 -150.5(2) . . . . ?
C9 C8 Fe1 C7 117.4(3) . . . . ?
C9 C8 Fe1 C6 80.3(2) . . . . ?
C7 C8 Fe1 C6 -37.1(2) . . . . ?
C9 C8 Fe1 C10 37.1(2) . . . . ?
C7 C8 Fe1 C10 -80.3(2) . . . . ?
C7 C8 Fe1 C9 -117.4(3) . . . . ?
C9 C8 Fe1 C2 -151.1(2) . . . . ?
C7 C8 Fe1 C2 91.5(2) . . . . ?
C9 C8 Fe1 C4 -68.3(2) . . . . ?
C7 C8 Fe1 C4 174.2(2) . . . . ?
C9 C8 Fe1 C5 -34.0(8) . . . . ?
C7 C8 Fe1 C5 -151.5(6) . . . . ?
C9 C8 Fe1 C3 -107.8(2) . . . . ?
C7 C8 Fe1 C3 134.7(2) . . . . ?
C9 C8 Fe1 C1 172.6(2) . . . . ?
C7 C8 Fe1 C1 55.2(3) . . . . ?
C10 C6 Fe1 C7 -118.5(3) . . . . ?
C7 C6 Fe1 C8 38.1(2) . . . . ?
C10 C6 Fe1 C8 -80.4(2) . . . . ?
C7 C6 Fe1 C10 118.5(3) . . . . ?
C7 C6 Fe1 C9 81.4(2) . . . . ?
C10 C6 Fe1 C9 -37.1(2) . . . . ?
C7 C6 Fe1 C2 -66.5(3) . . . . ?
C10 C6 Fe1 C2 175.0(2) . . . . ?
C7 C6 Fe1 C4 171.3(2) . . . . ?
C10 C6 Fe1 C4 52.8(3) . . . . ?
C7 C6 Fe1 C5 -151.5(2) . . . . ?
C10 C6 Fe1 C5 90.0(2) . . . . ?
C7 C6 Fe1 C3 -27.6(9) . . . . ?
C10 C6 Fe1 C3 -146.1(8) . . . . ?
C7 C6 Fe1 C1 -107.0(2) . . . . ?
C10 C6 Fe1 C1 134.5(2) . . . . ?
C9 C10 Fe1 C7 -81.8(2) . . . . ?
C6 C10 Fe1 C7 37.7(2) . . . . ?
C9 C10 Fe1 C8 -37.3(2) . . . . ?
C6 C10 Fe1 C8 82.1(2) . . . . ?
C9 C10 Fe1 C6 -119.5(3) . . . . ?
C6 C10 Fe1 C9 119.5(3) . . . . ?
C9 C10 Fe1 C2 -147.1(9) . . . . ?
C6 C10 Fe1 C2 -27.7(10) . . . . ?
C9 C10 Fe1 C4 89.0(2) . . . . ?
C6 C10 Fe1 C4 -151.6(2) . . . . ?
C9 C10 Fe1 C5 133.1(2) . . . . ?
C6 C10 Fe1 C5 -107.4(2) . . . . ?
C9 C10 Fe1 C3 51.9(3) . . . . ?
C6 C10 Fe1 C3 171.4(2) . . . . ?
C9 C10 Fe1 C1 173.82(19) . . . . ?
C6 C10 Fe1 C1 -66.7(3) . . . . ?
C10 C9 Fe1 C7 80.4(2) . . . . ?
C8 C9 Fe1 C7 -38.9(2) . . . . ?
C10 C9 Fe1 C8 119.4(3) . . . . ?
C10 C9 Fe1 C6 37.2(2) . . . . ?
C8 C9 Fe1 C6 -82.2(2) . . . . ?
C8 C9 Fe1 C10 -119.4(3) . . . . ?
C10 C9 Fe1 C2 172.2(2) . . . . ?
C8 C9 Fe1 C2 52.9(3) . . . . ?
C10 C9 Fe1 C4 -108.2(2) . . . . ?
C8 C9 Fe1 C4 132.4(2) . . . . ?
C10 C9 Fe1 C5 -67.8(2) . . . . ?
C8 C9 Fe1 C5 172.86(19) . . . . ?
C10 C9 Fe1 C3 -151.6(2) . . . . ?
C8 C9 Fe1 C3 89.0(2) . . . . ?
C10 C9 Fe1 C1 -32.4(9) . . . . ?
C8 C9 Fe1 C1 -151.8(7) . . . . ?
C3 C2 Fe1 C7 133.4(2) . . . . ?
C1 C2 Fe1 C7 -107.01(18) . . . . ?
C3 C2 Fe1 C8 89.5(2) . . . . ?
C1 C2 Fe1 C8 -150.91(18) . . . . ?
C3 C2 Fe1 C6 171.9(2) . . . . ?
C1 C2 Fe1 C6 -68.5(2) . . . . ?
C3 C2 Fe1 C10 -164.1(9) . . . . ?
C1 C2 Fe1 C10 -44.5(10) . . . . ?
C3 C2 Fe1 C9 55.0(3) . . . . ?
C1 C2 Fe1 C9 174.7(2) . . . . ?
C3 C2 Fe1 C4 -37.35(15) . . . . ?
C1 C2 Fe1 C4 82.28(14) . . . . ?
C3 C2 Fe1 C5 -81.50(16) . . . . ?
C1 C2 Fe1 C5 38.13(12) . . . . ?
C1 C2 Fe1 C3 119.6(2) . . . . ?
C3 C2 Fe1 C1 -119.6(2) . . . . ?
C3 C4 Fe1 C7 -43.0(8) . . . . ?
C5 C4 Fe1 C7 -163.0(7) . . . . ?
C3 C4 Fe1 C8 -68.1(2) . . . . ?
C5 C4 Fe1 C8 171.86(18) . . . . ?
C3 C4 Fe1 C6 175.8(2) . . . . ?
C5 C4 Fe1 C6 55.8(3) . . . . ?
C3 C4 Fe1 C10 -149.65(18) . . . . ?
C5 C4 Fe1 C10 90.36(19) . . . . ?
C3 C4 Fe1 C9 -107.22(19) . . . . ?
C5 C4 Fe1 C9 132.79(18) . . . . ?
C3 C4 Fe1 C2 37.34(14) . . . . ?
C5 C4 Fe1 C2 -82.65(14) . . . . ?
C3 C4 Fe1 C5 119.99(19) . . . . ?
C5 C4 Fe1 C3 -119.99(19) . . . . ?
C3 C4 Fe1 C1 81.54(14) . . . . ?
C5 C4 Fe1 C1 -38.45(13) . . . . ?
C4 C5 Fe1 C7 175.2(2) . . . . ?
C1 C5 Fe1 C7 56.8(3) . . . . ?
C11 C5 Fe1 C7 -60.5(3) . . . . ?
C4 C5 Fe1 C8 -40.1(7) . . . . ?
C1 C5 Fe1 C8 -158.5(7) . . . . ?
C11 C5 Fe1 C8 84.2(7) . . . . ?
C4 C5 Fe1 C6 -150.44(18) . . . . ?
C1 C5 Fe1 C6 91.14(18) . . . . ?
C11 C5 Fe1 C6 -26.1(2) . . . . ?
C4 C5 Fe1 C10 -107.74(18) . . . . ?
C1 C5 Fe1 C10 133.84(17) . . . . ?
C11 C5 Fe1 C10 16.6(2) . . . . ?
C4 C5 Fe1 C9 -69.0(2) . . . . ?
C1 C5 Fe1 C9 172.61(18) . . . . ?
C11 C5 Fe1 C9 55.3(3) . . . . ?
C4 C5 Fe1 C2 80.51(15) . . . . ?
C1 C5 Fe1 C2 -37.91(12) . . . . ?
C11 C5 Fe1 C2 -155.2(2) . . . . ?
C1 C5 Fe1 C4 -118.42(19) . . . . ?
C11 C5 Fe1 C4 124.3(2) . . . . ?
C4 C5 Fe1 C3 37.05(14) . . . . ?
C1 C5 Fe1 C3 -81.37(14) . . . . ?
C11 C5 Fe1 C3 161.4(2) . . . . ?
C4 C5 Fe1 C1 118.42(19) . . . . ?
C11 C5 Fe1 C1 -117.3(2) . . . . ?
C2 C3 Fe1 C7 -68.5(2) . . . . ?
C4 C3 Fe1 C7 171.79(18) . . . . ?
C2 C3 Fe1 C8 -107.6(2) . . . . ?
C4 C3 Fe1 C8 132.70(19) . . . . ?
C2 C3 Fe1 C6 -44.8(9) . . . . ?
C4 C3 Fe1 C6 -164.4(8) . . . . ?
C2 C3 Fe1 C10 176.1(2) . . . . ?
C4 C3 Fe1 C10 56.4(3) . . . . ?
C2 C3 Fe1 C9 -150.14(18) . . . . ?
C4 C3 Fe1 C9 90.17(19) . . . . ?
C4 C3 Fe1 C2 -119.7(2) . . . . ?
C2 C3 Fe1 C4 119.7(2) . . . . ?
C2 C3 Fe1 C5 82.16(15) . . . . ?
C4 C3 Fe1 C5 -37.54(13) . . . . ?
C2 C3 Fe1 C1 37.75(14) . . . . ?
C4 C3 Fe1 C1 -81.95(15) . . . . ?
C2 C1 Fe1 C7 91.12(19) . . . . ?
C5 C1 Fe1 C7 -149.89(18) . . . . ?
P2 C1 Fe1 C7 -34.7(2) . . . . ?
C2 C1 Fe1 C8 54.6(3) . . . . ?
C5 C1 Fe1 C8 173.6(2) . . . . ?
P2 C1 Fe1 C8 -71.3(3) . . . . ?
C2 C1 Fe1 C6 133.87(18) . . . . ?
C5 C1 Fe1 C6 -107.13(18) . . . . ?
P2 C1 Fe1 C6 8.0(2) . . . . ?
C2 C1 Fe1 C10 172.48(19) . . . . ?
C5 C1 Fe1 C10 -68.5(2) . . . . ?
P2 C1 Fe1 C10 46.6(2) . . . . ?
C2 C1 Fe1 C9 -159.6(7) . . . . ?
C5 C1 Fe1 C9 -40.6(8) . . . . ?
P2 C1 Fe1 C9 74.5(8) . . . . ?
C5 C1 Fe1 C2 118.99(18) . . . . ?
P2 C1 Fe1 C2 -125.8(2) . . . . ?
C2 C1 Fe1 C4 -80.77(14) . . . . ?
C5 C1 Fe1 C4 38.22(13) . . . . ?
P2 C1 Fe1 C4 153.38(16) . . . . ?
C2 C1 Fe1 C5 -118.99(18) . . . . ?
P2 C1 Fe1 C5 115.16(19) . . . . ?
C2 C1 Fe1 C3 -37.24(14) . . . . ?
C5 C1 Fe1 C3 81.75(14) . . . . ?
P2 C1 Fe1 C3 -163.09(17) . . . . ?
C5 C11 N1 C13 62.8(2) . . . . ?
C12 C11 N1 C13 -64.7(3) . . . . ?
C5 C11 N1 C14 -167.1(2) . . . . ?
C12 C11 N1 C14 65.4(3) . . . . ?
C2 C1 P2 C21 86.5(2) . . . . ?
C5 C1 P2 C21 -91.88(18) . . . . ?
Fe1 C1 P2 C21 -179.40(13) . . . . ?
C2 C1 P2 C15 -18.2(2) . . . . ?
C5 C1 P2 C15 163.45(18) . . . . ?
Fe1 C1 P2 C15 75.93(15) . . . . ?
C22 C21 P2 C1 -26.6(2) . . . . ?
C26 C21 P2 C1 151.28(16) . . . . ?
C22 C21 P2 C15 77.58(19) . . . . ?
C26 C21 P2 C15 -104.54(16) . . . . ?
C16 C15 P2 C1 -107.78(18) . . . . ?
C20 C15 P2 C1 75.7(2) . . . . ?
C16 C15 P2 C21 148.44(18) . . . . ?
C20 C15 P2 C21 -28.1(2) . . . . ?
C38 C33 P3 C27 -93.0(2) . . . . ?
C34 C33 P3 C27 89.0(2) . . . . ?
C38 C33 P3 C26 11.3(2) . . . . ?
C34 C33 P3 C26 -166.66(18) . . . . ?
C28 C27 P3 C33 -163.7(2) . . . . ?
C32 C27 P3 C33 16.4(2) . . . . ?
C28 C27 P3 C26 90.9(2) . . . . ?
C32 C27 P3 C26 -89.0(2) . . . . ?
C25 C26 P3 C33 -109.15(18) . . . . ?
C21 C26 P3 C33 76.27(17) . . . . ?
C25 C26 P3 C27 -4.5(2) . . . . ?
C21 C26 P3 C27 -179.06(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.036
