# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499116'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H55 Co Fe P5 Si'
_chemical_formula_sum            'C31 H55 Co Fe P5 Si'
_chemical_formula_weight         725.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H55SiP5FeCo
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'
Si Si 0.2541 0.3302 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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                   10.1595(3)
_cell_length_b                   12.5137(4)
_cell_length_c                   15.7867(5)
_cell_angle_alpha                100.375(2)
_cell_angle_beta                 100.066(2)
_cell_angle_gamma                108.045(3)
_cell_volume                     1819.16(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    122.8(6)
_cell_measurement_theta_max      73.9787
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.300
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.3047
_exptl_crystal_size_mid          0.1326
_exptl_crystal_size_min          0.1067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13401
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.137
_diffrn_reflns_theta_min         3.837
_diffrn_ambient_temperature      122.8(6)
_diffrn_detector_area_resol_mean 5.2715
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   33.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931   57.0000  120.0000 208

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   95.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931 -125.0000  -90.0000 196

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  120.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931   77.0000  -30.0000 222

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  165.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -15.0000   90.0000 262

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   67.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   62.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   76.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -45.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   77.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -45.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00  144.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -86.0000   23.3645 226

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   61.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   66.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   63.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  174.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433   61.0000  -90.0000 186

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00  147.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -92.0000 -170.5621 220

#__ type_ start__ end____ width___ exp.time_
 15 omega -115.00  -12.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -57.0000  150.0000 206

#__ type_ start__ end____ width___ exp.time_
 16 omega -117.00  -15.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -38.0000 -150.0000 204

#__ type_ start__ end____ width___ exp.time_
 17 omega  -98.00  -71.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  125.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 18 omega   12.00  115.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931   57.0000   90.0000 206

#__ type_ start__ end____ width___ exp.time_
 19 omega -120.00  -80.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -77.0000  120.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0503214000
_diffrn_orient_matrix_UB_12      0.0607821000
_diffrn_orient_matrix_UB_13      0.0999242000
_diffrn_orient_matrix_UB_21      -0.0020055000
_diffrn_orient_matrix_UB_22      0.1148969000
_diffrn_orient_matrix_UB_23      -0.0214466000
_diffrn_orient_matrix_UB_31      -0.1566654000
_diffrn_orient_matrix_UB_32      -0.0314412000
_diffrn_orient_matrix_UB_33      0.0058619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6204
_reflns_number_total             7013
_reflns_odcompleteness_completeness 98.86
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.091
_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)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0803
_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 Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C27(H27a,H27b,H27c), C26(H26a,H26b,
 H26c), C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C31(H31a,H31b,H31c), C17(H17a,
 H17b,H17c), C30(H30a,H30b,H30c), C22(H22a,H22b,H22c), C9(H9a,H9b,H9c),
 C23(H23a,H23b,H23c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C21(H21a,H21b,H21c),
 C29(H29a,H29b,H29c), C0AA(H0Aa,H0Ab,H0Ac)
;
_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 1.16043(3) 0.33790(2) 0.82970(2) 0.01940(8) Uani 1 1 d . . . . .
Co1 Co 0.86089(3) 0.05657(2) 0.75197(2) 0.01994(8) Uani 1 1 d . . . . .
P4 P 1.11134(5) 0.13796(4) 0.77958(4) 0.02505(11) Uani 1 1 d . . . . .
P2 P 0.92878(6) 0.32916(4) 0.80604(3) 0.02415(11) Uani 1 1 d . . . . .
P5 P 1.10802(6) 0.24361(4) 0.68411(3) 0.02553(11) Uani 1 1 d . . . . .
P1 P 0.88272(5) 0.19452(4) 0.68375(3) 0.02271(11) Uani 1 1 d . . . . .
P3 P 0.98757(6) 0.20810(4) 0.87592(3) 0.02437(11) Uani 1 1 d . . . . .
Si1 Si 0.77489(6) 0.34562(5) 0.56608(4) 0.02752(13) Uani 1 1 d . . . . .
C11 C 0.7759(2) -0.11694(15) 0.67126(13) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.9478(2) -0.17369(17) 0.79670(14) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.5505(2) -0.00459(18) 0.81005(16) 0.0304(5) Uani 1 1 d . . . . .
C1 C 1.3829(2) 0.39608(17) 0.85686(14) 0.0253(4) Uani 1 1 d . . . . .
C4 C 1.2593(2) 0.45775(16) 0.95388(13) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.8433(2) -0.11799(16) 0.75967(13) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.7955(2) -0.16110(16) 0.57867(14) 0.0264(4) Uani 1 1 d . . . . .
C18 C 0.7548(3) -0.29434(17) 0.55663(15) 0.0330(5) Uani 1 1 d . . . . .
H18A H 0.8196 -0.3149 0.5990 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.7627 -0.3222 0.4963 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.6564 -0.3304 0.5606 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.9461(3) -0.10157(19) 0.56762(14) 0.0329(5) Uani 1 1 d . . . . .
H19A H 0.9665 -0.0178 0.5775 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.9515 -0.1331 0.5074 0.049 Uiso 1 1 calc GR . . . .
H19C H 1.0164 -0.1158 0.6109 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.6617(2) -0.04157(16) 0.77232(14) 0.0243(4) Uani 1 1 d . . . . .
C2 C 1.3340(2) 0.48137(17) 0.82596(14) 0.0254(4) Uani 1 1 d . . . . .
C5 C 1.3367(2) 0.38152(17) 0.93569(13) 0.0242(4) Uani 1 1 d . . . . .
C27 C 0.8549(3) -0.29787(19) 0.79687(17) 0.0361(5) Uani 1 1 d . . . . .
H27A H 0.9164 -0.3370 0.8220 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.8031 -0.3418 0.7358 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.7864 -0.2934 0.8329 0.054 Uiso 1 1 calc GR . . . .
C26 C 1.0613(2) -0.18292(19) 0.74647(16) 0.0319(5) Uani 1 1 d . . . . .
H26A H 1.1202 -0.1051 0.7448 0.048 Uiso 1 1 calc GR . . . .
H26B H 1.0145 -0.2304 0.6857 0.048 Uiso 1 1 calc GR . . . .
H26C H 1.1218 -0.2192 0.7768 0.048 Uiso 1 1 calc GR . . . .
C6 C 1.3683(3) 0.5299(2) 0.74900(16) 0.0396(6) Uani 1 1 d . . . . .
H6A H 1.2925 0.5569 0.7246 0.059 Uiso 1 1 calc GR . . . .
H6B H 1.3753 0.4694 0.7029 0.059 Uiso 1 1 calc GR . . . .
H6C H 1.4594 0.5952 0.7692 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.7639(2) 0.19726(17) 0.58375(14) 0.0289(4) Uani 1 1 d . . . . .
H28A H 0.6644 0.1549 0.5849 0.035 Uiso 1 1 calc R . . . .
H28B H 0.7839 0.1537 0.5317 0.035 Uiso 1 1 calc R . . . .
C3 C 1.2581(2) 0.51841(16) 0.88577(14) 0.0259(4) Uani 1 1 d . . . . .
C10 C 1.4699(2) 0.3363(2) 0.81373(17) 0.0382(5) Uani 1 1 d . . . . .
H10A H 1.4840 0.2781 0.8448 0.057 Uiso 1 1 calc GR . . . .
H10B H 1.5629 0.3935 0.8168 0.057 Uiso 1 1 calc GR . . . .
H10C H 1.4197 0.2982 0.7514 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.6622(3) 0.4007(2) 0.63046(17) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.7060 0.4186 0.6942 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.5668 0.3414 0.6164 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.6545 0.4712 0.6147 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.6921(3) -0.13640(19) 0.50705(14) 0.0359(5) Uani 1 1 d . . . . .
H17A H 0.5934 -0.1771 0.5083 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.7064 -0.1637 0.4483 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.7110 -0.0527 0.5191 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.9640(3) 0.4476(2) 0.60390(17) 0.0386(5) Uani 1 1 d . . . . .
H30A H 0.9684 0.5242 0.5952 0.058 Uiso 1 1 calc GR . . . .
H30B H 1.0221 0.4180 0.5693 0.058 Uiso 1 1 calc GR . . . .
H30C H 1.0007 0.4543 0.6670 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.6192(3) 0.0940(2) 0.89444(18) 0.0438(6) Uani 1 1 d . . . . .
H22A H 0.6780 0.0702 0.9381 0.066 Uiso 1 1 calc GR . . . .
H22B H 0.5443 0.1121 0.9192 0.066 Uiso 1 1 calc GR . . . .
H22C H 0.6793 0.1630 0.8801 0.066 Uiso 1 1 calc GR . . . .
C9 C 1.3679(3) 0.30385(19) 0.99236(15) 0.0331(5) Uani 1 1 d . . . . .
H9A H 1.3797 0.2373 0.9554 0.050 Uiso 1 1 calc GR . . . .
H9B H 1.2883 0.2763 1.0197 0.050 Uiso 1 1 calc GR . . . .
H9C H 1.4558 0.3472 1.0390 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.4595(3) 0.0330(2) 0.74158(18) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.5208 0.0996 0.7254 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.3874 0.0548 0.7671 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.4120 -0.0315 0.6885 0.063 Uiso 1 1 calc GR . . . .
C7 C 1.1970(3) 0.61339(18) 0.88226(18) 0.0372(5) Uani 1 1 d . . . . .
H7A H 1.2710 0.6885 0.9139 0.056 Uiso 1 1 calc GR . . . .
H7B H 1.1168 0.5999 0.9105 0.056 Uiso 1 1 calc GR . . . .
H7C H 1.1636 0.6135 0.8202 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.7725(2) -0.06996(16) 0.81922(13) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.7970 -0.0588 0.8819 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6664(2) -0.06833(16) 0.68178(13) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.6056 -0.0559 0.6345 0.028 Uiso 1 1 calc R . . . .
C8 C 1.1931(3) 0.4738(2) 1.03021(15) 0.0363(5) Uani 1 1 d . . . . .
H8A H 1.2291 0.5562 1.0614 0.054 Uiso 1 1 calc GR . . . .
H8B H 1.2177 0.4288 1.0712 0.054 Uiso 1 1 calc GR . . . .
H8C H 1.0891 0.4470 1.0082 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.4531(3) -0.1114(2) 0.83311(19) 0.0406(6) Uani 1 1 d . . . . .
H21A H 0.4055 -0.1742 0.7789 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.3810 -0.0906 0.8593 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.5108 -0.1374 0.8757 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.7065(3) 0.3278(2) 0.44472(16) 0.0415(6) Uani 1 1 d . . . . .
H29A H 0.7105 0.4033 0.4338 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.6074 0.2737 0.4250 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.7656 0.2971 0.4117 0.062 Uiso 1 1 calc GR . . . .
C0AA C 1.0296(3) -0.1082(2) 0.89336(16) 0.0370(5) Uani 1 1 d . . . . .
H0AA H 1.0808 -0.0268 0.8959 0.056 Uiso 1 1 calc GR . . . .
H0AB H 1.0982 -0.1438 0.9147 0.056 Uiso 1 1 calc GR . . . .
H0AC H 0.9619 -0.1124 0.9310 0.056 Uiso 1 1 calc GR . . . .


_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 P4 2.3475(5) . ?
Fe1 P2 2.2822(6) . ?
Fe1 P5 2.2726(6) . ?
Fe1 P3 2.3158(6) . ?
Fe1 C1 2.086(2) . ?
Fe1 C4 2.1026(19) . ?
Fe1 C2 2.109(2) . ?
Fe1 C5 2.079(2) . ?
Fe1 C3 2.1106(19) . ?
Co1 P4 2.3555(6) . ?
Co1 P1 2.1691(6) . ?
Co1 P3 2.3136(6) . ?
Co1 C11 2.1309(18) . ?
Co1 C15 2.1632(19) . ?
Co1 C13 2.130(2) . ?
Co1 C14 2.1210(19) . ?
Co1 C12 2.067(2) . ?
P4 P5 2.1790(7) . ?
P4 P3 2.3530(7) . ?
P2 P1 2.1928(7) . ?
P2 P3 2.1911(7) . ?
P5 P1 2.1771(7) . ?
P1 C28 1.825(2) . ?
Si1 C28 1.899(2) . ?
Si1 C31 1.861(3) . ?
Si1 C30 1.866(2) . ?
Si1 C29 1.868(2) . ?
C11 C15 1.447(3) . ?
C11 C16 1.537(3) . ?
C11 C12 1.444(3) . ?
C24 C15 1.531(3) . ?
C24 C27 1.549(3) . ?
C24 C26 1.530(3) . ?
C24 C0AA 1.541(3) . ?
C20 C13 1.519(3) . ?
C20 C22 1.528(3) . ?
C20 C23 1.532(3) . ?
C20 C21 1.543(3) . ?
C1 C2 1.434(3) . ?
C1 C5 1.427(3) . ?
C1 C10 1.497(3) . ?
C4 C5 1.434(3) . ?
C4 C3 1.424(3) . ?
C4 C8 1.492(3) . ?
C15 C14 1.436(3) . ?
C16 C18 1.545(3) . ?
C16 C19 1.536(3) . ?
C16 C17 1.546(3) . ?
C13 C14 1.411(3) . ?
C13 C12 1.421(3) . ?
C2 C6 1.500(3) . ?
C2 C3 1.421(3) . ?
C5 C9 1.500(3) . ?
C3 C7 1.506(3) . ?

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 P4 96.86(2) . . ?
P2 Fe1 P3 56.91(2) . . ?
P5 Fe1 P4 56.25(2) . . ?
P5 Fe1 P2 87.15(2) . . ?
P5 Fe1 P3 99.74(2) . . ?
P3 Fe1 P4 60.602(19) . . ?
C1 Fe1 P4 99.13(6) . . ?
C1 Fe1 P2 163.74(6) . . ?
C1 Fe1 P5 99.24(6) . . ?
C1 Fe1 P3 135.28(6) . . ?
C1 Fe1 C4 67.14(8) . . ?
C1 Fe1 C2 39.96(8) . . ?
C1 Fe1 C3 66.63(8) . . ?
C4 Fe1 P4 133.33(6) . . ?
C4 Fe1 P2 103.53(6) . . ?
C4 Fe1 P5 163.12(6) . . ?
C4 Fe1 P3 97.06(6) . . ?
C4 Fe1 C2 66.63(8) . . ?
C4 Fe1 C3 39.51(8) . . ?
C2 Fe1 P4 130.45(6) . . ?
C2 Fe1 P2 124.77(6) . . ?
C2 Fe1 P5 96.56(6) . . ?
C2 Fe1 P3 163.70(6) . . ?
C2 Fe1 C3 39.36(8) . . ?
C5 Fe1 P4 100.44(6) . . ?
C5 Fe1 P2 138.73(6) . . ?
C5 Fe1 P5 133.32(6) . . ?
C5 Fe1 P3 100.89(6) . . ?
C5 Fe1 C1 40.05(8) . . ?
C5 Fe1 C4 40.10(8) . . ?
C5 Fe1 C2 67.01(8) . . ?
C5 Fe1 C3 66.72(8) . . ?
C3 Fe1 P4 165.36(6) . . ?
C3 Fe1 P2 97.56(6) . . ?
C3 Fe1 P5 127.03(6) . . ?
C3 Fe1 P3 126.83(6) . . ?
P1 Co1 P4 79.32(2) . . ?
P1 Co1 P3 83.61(2) . . ?
P3 Co1 P4 60.52(2) . . ?
C11 Co1 P4 112.78(6) . . ?
C11 Co1 P1 116.95(6) . . ?
C11 Co1 P3 157.86(6) . . ?
C11 Co1 C15 39.38(7) . . ?
C15 Co1 P4 98.35(5) . . ?
C15 Co1 P1 153.40(6) . . ?
C15 Co1 P3 118.61(6) . . ?
C13 Co1 P4 156.61(6) . . ?
C13 Co1 P1 122.47(6) . . ?
C13 Co1 P3 109.98(6) . . ?
C13 Co1 C11 67.23(7) . . ?
C13 Co1 C15 66.28(7) . . ?
C14 Co1 P4 118.42(6) . . ?
C14 Co1 P1 160.41(6) . . ?
C14 Co1 P3 97.71(6) . . ?
C14 Co1 C11 65.90(7) . . ?
C14 Co1 C15 39.16(7) . . ?
C14 Co1 C13 38.78(8) . . ?
C12 Co1 P4 151.48(6) . . ?
C12 Co1 P1 103.76(6) . . ?
C12 Co1 P3 147.58(6) . . ?
C12 Co1 C11 40.19(8) . . ?
C12 Co1 C15 66.06(8) . . ?
C12 Co1 C13 39.54(8) . . ?
C12 Co1 C14 65.12(8) . . ?
Fe1 P4 Co1 103.61(2) . . ?
Fe1 P4 P3 59.032(18) . . ?
P5 P4 Fe1 60.135(19) . . ?
P5 P4 Co1 94.67(3) . . ?
P5 P4 P3 101.38(3) . . ?
P3 P4 Co1 58.860(19) . . ?
P1 P2 Fe1 87.56(2) . . ?
P3 P2 Fe1 62.31(2) . . ?
P3 P2 P1 86.00(3) . . ?
P4 P5 Fe1 63.61(2) . . ?
P1 P5 Fe1 88.18(2) . . ?
P1 P5 P4 83.17(3) . . ?
Co1 P1 P2 93.70(2) . . ?
Co1 P1 P5 100.29(3) . . ?
P5 P1 P2 91.86(3) . . ?
C28 P1 Co1 128.54(7) . . ?
C28 P1 P2 118.78(7) . . ?
C28 P1 P5 115.95(8) . . ?
Fe1 P3 P4 60.366(19) . . ?
Co1 P3 Fe1 105.96(2) . . ?
Co1 P3 P4 60.625(19) . . ?
P2 P3 Fe1 60.77(2) . . ?
P2 P3 Co1 89.86(2) . . ?
P2 P3 P4 99.27(3) . . ?
C31 Si1 C28 108.52(11) . . ?
C31 Si1 C30 110.21(12) . . ?
C31 Si1 C29 110.49(13) . . ?
C30 Si1 C28 110.07(11) . . ?
C30 Si1 C29 109.73(11) . . ?
C29 Si1 C28 107.78(11) . . ?
C15 C11 Co1 71.51(10) . . ?
C15 C11 C16 133.01(18) . . ?
C16 C11 Co1 127.69(13) . . ?
C12 C11 Co1 67.52(10) . . ?
C12 C11 C15 105.89(17) . . ?
C12 C11 C16 120.99(18) . . ?
C15 C24 C27 105.90(17) . . ?
C15 C24 C0AA 111.13(17) . . ?
C26 C24 C15 117.19(18) . . ?
C26 C24 C27 108.27(18) . . ?
C26 C24 C0AA 106.07(19) . . ?
C0AA C24 C27 107.96(19) . . ?
C13 C20 C22 111.61(18) . . ?
C13 C20 C23 111.12(19) . . ?
C13 C20 C21 106.84(17) . . ?
C22 C20 C23 109.44(19) . . ?
C22 C20 C21 108.9(2) . . ?
C23 C20 C21 108.9(2) . . ?
C2 C1 Fe1 70.89(11) . . ?
C2 C1 C10 125.0(2) . . ?
C5 C1 Fe1 69.72(12) . . ?
C5 C1 C2 107.90(18) . . ?
C5 C1 C10 127.1(2) . . ?
C10 C1 Fe1 125.99(14) . . ?
C5 C4 Fe1 69.08(11) . . ?
C5 C4 C8 127.3(2) . . ?
C3 C4 Fe1 70.55(11) . . ?
C3 C4 C5 107.46(18) . . ?
C3 C4 C8 125.2(2) . . ?
C8 C4 Fe1 126.38(15) . . ?
C11 C15 Co1 69.11(10) . . ?
C11 C15 C24 134.44(18) . . ?
C24 C15 Co1 134.58(14) . . ?
C14 C15 Co1 68.84(10) . . ?
C14 C15 C11 106.66(17) . . ?
C14 C15 C24 118.01(17) . . ?
C11 C16 C18 110.02(17) . . ?
C11 C16 C17 110.03(18) . . ?
C18 C16 C17 105.96(17) . . ?
C19 C16 C11 113.46(17) . . ?
C19 C16 C18 111.08(18) . . ?
C19 C16 C17 105.94(18) . . ?
C20 C13 Co1 131.64(14) . . ?
C14 C13 Co1 70.28(11) . . ?
C14 C13 C20 126.52(19) . . ?
C14 C13 C12 105.51(17) . . ?
C12 C13 Co1 67.86(11) . . ?
C12 C13 C20 127.58(19) . . ?
C1 C2 Fe1 69.16(11) . . ?
C1 C2 C6 125.8(2) . . ?
C6 C2 Fe1 129.88(15) . . ?
C3 C2 Fe1 70.36(11) . . ?
C3 C2 C1 107.70(18) . . ?
C3 C2 C6 126.3(2) . . ?
C1 C5 Fe1 70.23(11) . . ?
C1 C5 C4 108.14(18) . . ?
C1 C5 C9 126.43(19) . . ?
C4 C5 Fe1 70.82(11) . . ?
C4 C5 C9 125.39(19) . . ?
C9 C5 Fe1 126.40(14) . . ?
P1 C28 Si1 116.82(11) . . ?
C4 C3 Fe1 69.94(11) . . ?
C4 C3 C7 125.4(2) . . ?
C2 C3 Fe1 70.27(11) . . ?
C2 C3 C4 108.80(18) . . ?
C2 C3 C7 125.6(2) . . ?
C7 C3 Fe1 129.64(15) . . ?
C15 C14 Co1 72.01(11) . . ?
C13 C14 Co1 70.94(11) . . ?
C13 C14 C15 111.02(17) . . ?
C11 C12 Co1 72.29(11) . . ?
C13 C12 Co1 72.61(11) . . ?
C13 C12 C11 110.87(18) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 -1 1 0.0489 -6.0027 -0.7091 1.2069 -0.2246 -0.0953 0.9698
1 -5 -7 0.1398 1.2473 -4.6111 -7.0281 -0.9198 -0.3816 -0.0916
6 0 -2 0.0647 6.1663 0.3234 -1.8166 0.1484 0.0638 -0.9869
-1 5 7 0.1476 -0.5165 4.5802 6.7143 0.9233 0.3833 -0.0237
-6 -1 0 0.0472 -5.7600 -1.1319 0.4407 -0.3146 -0.1279 0.9406
-2 5 7 0.1579 -1.6649 4.6057 7.1622 0.9118 0.3789 0.1580
6 1 -1 0.0576 6.0007 0.6982 -1.1450 0.2300 0.0927 -0.9688
3 -4 -7 0.1265 2.6462 -4.4997 -7.3610 -0.8759 -0.3644 -0.3162
-6 0 3 0.0918 -6.3172 0.2676 3.1348 0.0116 -0.0238 0.9996
-3 -4 7 0.0788 -3.4785 -4.3077 7.0385 0.2664 -0.6389 0.7217
2 -7 7 0.0541 1.8535 -6.6985 6.9742 0.3830 -0.9229 -0.0389
7 -3 0 0.0758 6.5143 -2.8196 -0.1995 0.1365 -0.3327 -0.9331
1 6 -8 0.0359 1.0894 5.9418 -7.6808 -0.3515 0.8452 -0.4025

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499117'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H50 Co Fe N P5'
_chemical_formula_sum            'C29 H50 Co Fe N P5'
_chemical_formula_weight         682.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H50 Fe Co P5 N'
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'
N N 0.0311 0.0180 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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                   12.73000(10)
_cell_length_b                   15.57900(10)
_cell_length_c                   17.30440(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.2580(10)
_cell_angle_gamma                90
_cell_volume                     3259.05(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    123.1(6)
_cell_measurement_theta_max      66.4674
_cell_measurement_theta_min      3.6532
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.017
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1206
_exptl_crystal_size_mid          0.0983
_exptl_crystal_size_min          0.0882
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17145
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_temperature      123.1(6)
_diffrn_detector_area_resol_mean 5.2715
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   69.00   0.5000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431  -57.0000 -120.0000 202

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   92.00   0.5000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -125.0000  120.0000 170

#__ type_ start__ end____ width___ exp.time_
  3 omega  126.00  165.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   60.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   82.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 142

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  120.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -120.0000 158

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00  107.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  154.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega  135.00  168.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   60.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  143.00  175.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega   22.00   68.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   84.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 14 omega   75.00  118.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega   28.00   65.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega   63.00  115.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 17 omega -120.00  -80.00   0.5000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431  -77.0000    0.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0211753000
_diffrn_orient_matrix_UB_12      -0.0651376000
_diffrn_orient_matrix_UB_13      0.0604675000
_diffrn_orient_matrix_UB_21      0.1149625000
_diffrn_orient_matrix_UB_22      -0.0396917000
_diffrn_orient_matrix_UB_23      0.0125852000
_diffrn_orient_matrix_UB_31      0.0506790000
_diffrn_orient_matrix_UB_32      0.0629319000
_diffrn_orient_matrix_UB_33      0.0705444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4810
_reflns_number_total             5732
_reflns_odcompleteness_completeness 98.42
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      0.925
_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)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_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
C1 C 0.27286(17) 0.32677(13) 0.50263(12) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.23864(18) 0.23877(13) 0.50235(12) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.32950(18) 0.19121(14) 0.55327(12) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.42016(18) 0.24886(14) 0.58531(12) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.38560(17) 0.33288(13) 0.55384(12) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.20048(19) 0.39841(14) 0.45825(14) 0.0254(5) Uani 1 1 d . . . . .
H6A H 0.1577 0.3792 0.4050 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.2457 0.4462 0.4534 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.1517 0.4158 0.4879 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.12504(18) 0.20510(15) 0.46172(14) 0.0276(5) Uani 1 1 d . . . . .
H7A H 0.1296 0.1467 0.4452 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.0895 0.2395 0.4148 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.0829 0.2074 0.4990 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.3272(2) 0.09851(15) 0.57524(15) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.2988 0.0931 0.6203 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.4008 0.0755 0.5902 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.2805 0.0674 0.5294 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.5300(2) 0.22599(18) 0.64510(14) 0.0339(6) Uani 1 1 d . . . . .
H9A H 0.5244 0.2263 0.6992 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.5845 0.2672 0.6416 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.5516 0.1699 0.6328 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.45257(19) 0.41326(15) 0.57496(14) 0.0287(5) Uani 1 1 d . . . . .
H10A H 0.4213 0.4564 0.5347 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.5273 0.4017 0.5765 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.4522 0.4334 0.6273 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.50594(17) 0.36337(13) 0.20157(12) 0.0188(4) Uani 1 1 d . . . . .
C12 C 0.59407(17) 0.38631(13) 0.27175(12) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.6012 0.4396 0.2971 0.023 Uiso 1 1 calc R . . . .
C13 C 0.67084(17) 0.31700(13) 0.29865(12) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.62786(18) 0.24607(14) 0.24389(12) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.52648(19) 0.27651(13) 0.18593(13) 0.0212(4) Uani 1 1 d . . . . .
H15 H 0.4807 0.2436 0.1439 0.025 Uiso 1 1 calc R . . . .
C16 C 0.41527(18) 0.42089(14) 0.14945(12) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.30369(19) 0.37438(15) 0.12126(14) 0.0290(5) Uani 1 1 d . . . . .
H17A H 0.3105 0.3232 0.0923 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.2491 0.4114 0.0860 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.2816 0.3595 0.1677 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.40374(19) 0.50279(14) 0.19510(13) 0.0259(5) Uani 1 1 d . . . . .
H18A H 0.3896 0.4878 0.2447 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.3434 0.5365 0.1617 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.4710 0.5354 0.2075 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.4487(2) 0.44548(16) 0.07402(14) 0.0324(6) Uani 1 1 d . . . . .
H19A H 0.5186 0.4747 0.0910 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.3934 0.4826 0.0395 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.4548 0.3945 0.0446 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.78047(18) 0.33288(14) 0.36683(13) 0.0227(5) Uani 1 1 d . . . . .
C21 C 0.76621(19) 0.40524(15) 0.42347(14) 0.0266(5) Uani 1 1 d . . . . .
H21A H 0.7096 0.3896 0.4466 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.7455 0.4573 0.3928 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.8347 0.4139 0.4662 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.82762(19) 0.25591(15) 0.42231(14) 0.0261(5) Uani 1 1 d . . . . .
H22A H 0.8919 0.2736 0.4655 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.8476 0.2114 0.3912 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.7728 0.2346 0.4449 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.86623(19) 0.36374(16) 0.32651(15) 0.0296(5) Uani 1 1 d . . . . .
H23A H 0.9334 0.3795 0.3679 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.8374 0.4126 0.2927 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.8811 0.3183 0.2939 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.67494(19) 0.15705(14) 0.23484(13) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.6783(2) 0.09514(14) 0.30479(14) 0.0266(5) Uani 1 1 d . . . . .
H25A H 0.6041 0.0808 0.3028 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.7156 0.1222 0.3559 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.7172 0.0438 0.2994 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.7909(2) 0.16545(16) 0.22564(16) 0.0320(5) Uani 1 1 d . . . . .
H26A H 0.8137 0.1109 0.2107 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.8424 0.1839 0.2764 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.7890 0.2069 0.1841 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.6018(2) 0.11439(15) 0.15606(15) 0.0325(6) Uani 1 1 d . . . . .
H27A H 0.5282 0.1071 0.1590 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.6320 0.0594 0.1497 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.5994 0.1501 0.1103 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.3794(2) 0.00153(15) 0.25639(16) 0.0345(6) Uani 1 1 d . . . . .
H28A H 0.3104 -0.0290 0.2388 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.4131 -0.0063 0.3139 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.4278 -0.0201 0.2282 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.2963(2) 0.11290(17) 0.15515(15) 0.0369(6) Uani 1 1 d . . . . .
H29A H 0.3361 0.0939 0.1195 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.2852 0.1738 0.1498 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.2259 0.0845 0.1410 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.35952(17) 0.09232(12) 0.23879(12) 0.0310(5) Uani 1 1 d . . . . .
P1 P 0.46364(5) 0.12890(4) 0.43188(3) 0.02355(13) Uani 1 1 d . . . . .
P2 P 0.54957(4) 0.25177(4) 0.44121(3) 0.02091(12) Uani 1 1 d . . . . .
P3 P 0.40613(5) 0.35084(3) 0.37005(3) 0.02061(12) Uani 1 1 d . . . . .
P4 P 0.27519(5) 0.25581(4) 0.32366(3) 0.02297(13) Uani 1 1 d . . . . .
P5 P 0.40406(5) 0.17052(3) 0.30679(3) 0.02036(12) Uani 1 1 d . . . . .
Fe1 Fe 0.37514(3) 0.25005(2) 0.45797(2) 0.01493(8) Uani 1 1 d . . . . .
Co1 Co 0.50583(3) 0.28085(2) 0.30084(2) 0.01633(9) 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 1.438(3) . ?
C1 C5 1.434(3) . ?
C1 C6 1.497(3) . ?
C1 Fe1 2.086(2) . ?
C2 C3 1.423(3) . ?
C2 C7 1.491(3) . ?
C2 Fe1 2.116(2) . ?
C3 C4 1.430(3) . ?
C3 C8 1.496(3) . ?
C3 Fe1 2.121(2) . ?
C4 C5 1.433(3) . ?
C4 C9 1.499(3) . ?
C4 Fe1 2.096(2) . ?
C5 C10 1.494(3) . ?
C5 Fe1 2.073(2) . ?
C11 C12 1.417(3) . ?
C11 C15 1.420(3) . ?
C11 C16 1.515(3) . ?
C11 Co1 2.146(2) . ?
C12 C13 1.433(3) . ?
C12 Co1 2.137(2) . ?
C13 C14 1.447(3) . ?
C13 C20 1.539(3) . ?
C13 Co1 2.187(2) . ?
C14 C15 1.444(3) . ?
C14 C24 1.538(3) . ?
C14 Co1 2.153(2) . ?
C15 Co1 2.087(2) . ?
C16 C17 1.532(3) . ?
C16 C18 1.532(3) . ?
C16 C19 1.542(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.536(3) . ?
C20 C23 1.545(3) . ?
C24 C25 1.538(3) . ?
C24 C26 1.540(3) . ?
C24 C27 1.540(3) . ?
C28 N1 1.452(3) . ?
C29 N1 1.454(3) . ?
N1 P5 1.6649(19) . ?
P1 P2 2.1854(8) . ?
P1 P5 2.1569(8) . ?
P1 Fe1 2.3139(6) . ?
P2 P3 2.4132(8) . ?
P2 Fe1 2.3278(6) . ?
P2 Co1 2.3596(6) . ?
P3 P4 2.1855(8) . ?
P3 Fe1 2.3048(6) . ?
P3 Co1 2.2774(6) . ?
P4 P5 2.2004(8) . ?
P4 Fe1 2.2752(6) . ?
P5 Co1 2.1743(6) . ?

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 C6 124.89(19) . . ?
C2 C1 Fe1 71.10(12) . . ?
C5 C1 C2 107.98(18) . . ?
C5 C1 C6 127.1(2) . . ?
C5 C1 Fe1 69.33(11) . . ?
C6 C1 Fe1 126.33(14) . . ?
C1 C2 C7 125.79(19) . . ?
C1 C2 Fe1 68.88(11) . . ?
C3 C2 C1 107.92(18) . . ?
C3 C2 C7 126.09(19) . . ?
C3 C2 Fe1 70.56(12) . . ?
C7 C2 Fe1 130.06(15) . . ?
C2 C3 C4 108.29(19) . . ?
C2 C3 C8 125.7(2) . . ?
C2 C3 Fe1 70.19(11) . . ?
C4 C3 C8 125.8(2) . . ?
C4 C3 Fe1 69.24(11) . . ?
C8 C3 Fe1 130.31(16) . . ?
C3 C4 C5 108.18(18) . . ?
C3 C4 C9 125.7(2) . . ?
C3 C4 Fe1 71.11(11) . . ?
C5 C4 C9 126.0(2) . . ?
C5 C4 Fe1 69.03(11) . . ?
C9 C4 Fe1 128.05(16) . . ?
C1 C5 C10 126.2(2) . . ?
C1 C5 Fe1 70.33(11) . . ?
C4 C5 C1 107.63(18) . . ?
C4 C5 C10 126.1(2) . . ?
C4 C5 Fe1 70.77(11) . . ?
C10 C5 Fe1 127.31(15) . . ?
C12 C11 C15 105.07(18) . . ?
C12 C11 C16 127.73(19) . . ?
C12 C11 Co1 70.36(11) . . ?
C15 C11 C16 126.97(19) . . ?
C15 C11 Co1 68.17(12) . . ?
C16 C11 Co1 129.74(15) . . ?
C11 C12 C13 111.39(18) . . ?
C11 C12 Co1 71.01(12) . . ?
C13 C12 Co1 72.52(12) . . ?
C12 C13 C14 106.46(18) . . ?
C12 C13 C20 119.36(19) . . ?
C12 C13 Co1 68.81(12) . . ?
C14 C13 C20 133.69(19) . . ?
C14 C13 Co1 69.29(12) . . ?
C20 C13 Co1 132.33(14) . . ?
C13 C14 C24 132.5(2) . . ?
C13 C14 Co1 71.77(12) . . ?
C15 C14 C13 106.04(18) . . ?
C15 C14 C24 121.16(19) . . ?
C15 C14 Co1 67.63(12) . . ?
C24 C14 Co1 129.31(15) . . ?
C11 C15 C14 111.00(19) . . ?
C11 C15 Co1 72.66(12) . . ?
C14 C15 Co1 72.59(12) . . ?
C11 C16 C17 111.54(18) . . ?
C11 C16 C18 111.34(17) . . ?
C11 C16 C19 106.86(17) . . ?
C17 C16 C19 108.78(19) . . ?
C18 C16 C17 109.21(18) . . ?
C18 C16 C19 109.02(18) . . ?
C13 C20 C21 110.23(17) . . ?
C13 C20 C23 107.65(17) . . ?
C21 C20 C23 107.47(18) . . ?
C22 C20 C13 115.89(18) . . ?
C22 C20 C21 105.92(18) . . ?
C22 C20 C23 109.40(18) . . ?
C14 C24 C26 110.54(19) . . ?
C14 C24 C27 109.41(18) . . ?
C25 C24 C14 113.64(18) . . ?
C25 C24 C26 110.10(19) . . ?
C25 C24 C27 106.61(18) . . ?
C26 C24 C27 106.19(19) . . ?
C28 N1 C29 115.41(19) . . ?
C28 N1 P5 124.47(16) . . ?
C29 N1 P5 120.11(16) . . ?
P2 P1 Fe1 62.24(2) . . ?
P5 P1 P2 79.71(3) . . ?
P5 P1 Fe1 84.90(2) . . ?
P1 P2 P3 103.96(3) . . ?
P1 P2 Fe1 61.59(2) . . ?
P1 P2 Co1 98.10(3) . . ?
Fe1 P2 P3 58.141(19) . . ?
Fe1 P2 Co1 101.76(2) . . ?
Co1 P2 P3 56.986(19) . . ?
P4 P3 P2 97.02(3) . . ?
P4 P3 Fe1 60.82(2) . . ?
P4 P3 Co1 88.23(3) . . ?
Fe1 P3 P2 59.074(19) . . ?
Co1 P3 P2 60.32(2) . . ?
Co1 P3 Fe1 105.06(2) . . ?
P3 P4 P5 86.75(3) . . ?
P3 P4 Fe1 62.18(2) . . ?
P5 P4 Fe1 84.84(2) . . ?
N1 P5 P1 115.09(8) . . ?
N1 P5 P4 115.63(8) . . ?
N1 P5 Co1 128.39(8) . . ?
P1 P5 P4 95.21(3) . . ?
P1 P5 Co1 104.94(3) . . ?
Co1 P5 P4 90.51(3) . . ?
C1 Fe1 C2 40.02(8) . . ?
C1 Fe1 C3 66.72(8) . . ?
C1 Fe1 C4 67.20(8) . . ?
C1 Fe1 P1 159.76(6) . . ?
C1 Fe1 P2 140.35(6) . . ?
C1 Fe1 P3 96.31(6) . . ?
C1 Fe1 P4 98.14(6) . . ?
C2 Fe1 C3 39.25(8) . . ?
C2 Fe1 P1 120.57(6) . . ?
C2 Fe1 P2 165.97(6) . . ?
C2 Fe1 P3 128.76(6) . . ?
C2 Fe1 P4 96.55(6) . . ?
C3 Fe1 P1 93.90(6) . . ?
C3 Fe1 P2 127.32(6) . . ?
C3 Fe1 P3 162.37(6) . . ?
C3 Fe1 P4 127.56(6) . . ?
C4 Fe1 C2 66.60(8) . . ?
C4 Fe1 C3 39.64(8) . . ?
C4 Fe1 P1 102.04(6) . . ?
C4 Fe1 P2 100.01(6) . . ?
C4 Fe1 P3 130.77(6) . . ?
C4 Fe1 P4 162.86(6) . . ?
C5 Fe1 C1 40.35(8) . . ?
C5 Fe1 C2 67.38(8) . . ?
C5 Fe1 C3 67.13(8) . . ?
C5 Fe1 C4 40.20(8) . . ?
C5 Fe1 P1 138.67(6) . . ?
C5 Fe1 P2 105.54(6) . . ?
C5 Fe1 P3 97.05(6) . . ?
C5 Fe1 P4 131.93(6) . . ?
P1 Fe1 P2 56.17(2) . . ?
P3 Fe1 P1 103.44(2) . . ?
P3 Fe1 P2 62.78(2) . . ?
P4 Fe1 P1 89.05(2) . . ?
P4 Fe1 P2 97.02(2) . . ?
P4 Fe1 P3 57.00(2) . . ?
C11 Co1 C13 65.81(8) . . ?
C11 Co1 C14 66.60(8) . . ?
C11 Co1 P2 151.64(6) . . ?
C11 Co1 P3 105.93(6) . . ?
C11 Co1 P5 131.40(6) . . ?
C12 Co1 C11 38.63(8) . . ?
C12 Co1 C13 38.68(8) . . ?
C12 Co1 C14 65.04(8) . . ?
C12 Co1 P2 114.72(6) . . ?
C12 Co1 P3 100.16(6) . . ?
C12 Co1 P5 169.65(6) . . ?
C13 Co1 P2 98.58(6) . . ?
C13 Co1 P3 125.63(6) . . ?
C14 Co1 C13 38.94(8) . . ?
C14 Co1 P2 116.83(6) . . ?
C14 Co1 P3 164.14(6) . . ?
C14 Co1 P5 110.41(6) . . ?
C15 Co1 C11 39.18(8) . . ?
C15 Co1 C12 64.42(8) . . ?
C15 Co1 C13 65.38(8) . . ?
C15 Co1 C14 39.78(8) . . ?
C15 Co1 P2 156.22(6) . . ?
C15 Co1 P3 140.71(6) . . ?
C15 Co1 P5 105.92(6) . . ?
P3 Co1 P2 62.69(2) . . ?
P5 Co1 C13 142.60(6) . . ?
P5 Co1 P2 75.60(2) . . ?
P5 Co1 P3 85.13(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-1 8 7 0.0622 -0.6589 7.8313 6.9736 -0.0745 -0.2988 0.9514
4 3 7 0.0586 4.2418 3.2411 6.6845 0.1033 0.4431 0.8905
5 -8 -3 0.0418 5.2472 -7.7760 -3.0599 0.2104 0.8734 -0.4393
-4 -4 -7 0.0508 -3.6979 -4.0152 -6.9711 -0.0817 -0.3535 -0.9319
-7 5 -1 0.0447 -6.6708 4.5593 -1.2301 -0.2301 -0.9633 -0.1379
3 5 7 0.0549 3.2342 4.5565 7.1797 0.0689 0.2813 0.9571
-7 5 -1 0.0317 -6.6575 4.6948 -1.0985 -0.2313 -0.9655 -0.1194
-4 -3 -7 0.0455 -4.4590 -2.8502 -6.5628 -0.1168 -0.4821 -0.8683
3 -8 -5 0.0500 3.2851 -8.4575 -5.4273 0.1532 0.6451 -0.7486
1 6 8 0.0608 0.9849 5.9047 8.1442 0.0870 -0.0186 0.9960
-3 0 11 0.0512 -2.7197 0.0630 11.2286 0.7325 -0.1738 0.6582
-5 -8 4 0.0281 -4.9961 -7.7568 4.4099 0.8777 -0.2110 -0.4303
1 -3 -10 0.0491 0.8659 -3.3231 -10.3791 -0.4295 0.1008 -0.8974
4 3 -11 0.0514 3.9694 2.7215 -10.5925 -0.9018 0.2150 -0.3748
0 4 10 0.0545 -0.4062 4.0876 9.9135 0.3418 -0.0842 0.9360
4 8 1 0.0686 3.8623 8.4362 1.4705 -0.5424 0.1277 0.8304
4 3 -11 0.0368 3.9049 2.5184 -10.6784 -0.8924 0.2146 -0.3969
0 -4 -10 0.0441 0.4624 -4.0041 -9.9718 -0.3519 0.0866 -0.9320
-5 -7 6 0.0435 -5.0441 -7.3480 5.5059 0.9184 -0.2189 -0.3296

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499118'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H50 Fe N Ni P5'
_chemical_formula_sum            'C29 H50 Fe N Ni P5'
_chemical_formula_weight         682.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H50FeNiP5N
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'
N N 0.0311 0.0180 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   12.74830(10)
_cell_length_b                   15.47460(10)
_cell_length_c                   17.3699(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7100(10)
_cell_angle_gamma                90
_cell_volume                     3264.25(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    123.1(8)
_cell_measurement_theta_max      66.2719
_cell_measurement_theta_min      3.6364
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.736
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.1888
_exptl_crystal_size_mid          0.1649
_exptl_crystal_size_min          0.0639
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15331
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.388
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      123.1(8)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00  116.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   38.0000  120.0000 174

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   37.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431  -38.0000  -30.0000 140

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   77.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   96.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 122

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  164.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 174

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   66.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   25.00  122.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 194

#__ type_ start__ end____ width___ exp.time_
  8 omega    8.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000 -150.0000 224

#__ type_ start__ end____ width___ exp.time_
  9 omega   12.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000    0.0000 206

#__ type_ start__ end____ width___ exp.time_
 10 omega   63.00  165.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 204
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0600469000
_diffrn_orient_matrix_UB_12      0.0416073000
_diffrn_orient_matrix_UB_13      0.0821242000
_diffrn_orient_matrix_UB_21      0.1083276000
_diffrn_orient_matrix_UB_22      -0.0000487000
_diffrn_orient_matrix_UB_23      -0.0220014000
_diffrn_orient_matrix_UB_31      -0.0274609000
_diffrn_orient_matrix_UB_32      0.0904178000
_diffrn_orient_matrix_UB_33      -0.0378583000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4600
_reflns_number_total             5591
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      0.910
_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)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C)
;
_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
C1 C 0.50579(15) 0.13685(12) 0.20402(11) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.59354(15) 0.11415(12) 0.27314(11) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.6005 0.0607 0.2988 0.023 Uiso 1 1 calc R . . . .
C3 C 0.67014(14) 0.18363(12) 0.29865(11) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.62705(15) 0.25465(12) 0.24434(11) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.52528(15) 0.22350(12) 0.18780(11) 0.0195(4) Uani 1 1 d . . . . .
H5 H 0.4791 0.2564 0.1464 0.023 Uiso 1 1 calc R . . . .
C6 C 0.41585(16) 0.07830(12) 0.15215(11) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.30440(16) 0.12446(14) 0.12458(13) 0.0301(5) Uani 1 1 d . . . . .
H7A H 0.2831 0.1409 0.1710 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.2500 0.0863 0.0912 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.3102 0.1751 0.0943 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.40474(17) -0.00440(13) 0.19751(12) 0.0274(5) Uani 1 1 d . . . . .
H8A H 0.4729 -0.0358 0.2113 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.3469 -0.0396 0.1637 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.3875 0.0104 0.2460 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.44957(18) 0.05358(15) 0.07690(12) 0.0329(5) Uani 1 1 d . . . . .
H9A H 0.4537 0.1048 0.0468 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.3958 0.0149 0.0436 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.5202 0.0257 0.0936 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.77875(15) 0.16925(12) 0.36630(12) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.76483(16) 0.09596(13) 0.42266(12) 0.0268(4) Uani 1 1 d . . . . .
H11A H 0.8318 0.0894 0.4664 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.7483 0.0429 0.3927 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.7057 0.1100 0.4440 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.86659(16) 0.13896(14) 0.32753(13) 0.0284(5) Uani 1 1 d . . . . .
H12A H 0.8817 0.1847 0.2951 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.8397 0.0894 0.2941 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.9329 0.1239 0.3693 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.82243(16) 0.24701(13) 0.42125(12) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.7658 0.2684 0.4421 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.8440 0.2917 0.3908 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.8849 0.2297 0.4653 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.67271(16) 0.34437(12) 0.23400(12) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.78882(17) 0.33722(14) 0.22503(13) 0.0308(5) Uani 1 1 d . . . . .
H15A H 0.8397 0.3188 0.2754 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.8111 0.3925 0.2104 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.7881 0.2958 0.1837 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.67424(17) 0.40725(12) 0.30290(12) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.6001 0.4195 0.3020 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.7100 0.4600 0.2959 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.7137 0.3815 0.3538 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.59995(18) 0.38613(13) 0.15558(12) 0.0306(5) Uani 1 1 d . . . . .
H17A H 0.5975 0.3493 0.1106 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.6301 0.4412 0.1482 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.5268 0.3939 0.1590 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.41645(15) 0.25191(13) 0.58210(11) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.32525(15) 0.30908(13) 0.55318(11) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.23454(15) 0.26081(12) 0.50435(11) 0.0195(4) Uani 1 1 d . . . . .
C21 C 0.26903(15) 0.17298(12) 0.50313(11) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.38241(15) 0.16774(13) 0.55102(11) 0.0202(4) Uani 1 1 d . . . . .
C23 C 0.52653(16) 0.27603(16) 0.63955(12) 0.0333(5) Uani 1 1 d . . . . .
H23A H 0.5497 0.3304 0.6235 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.5795 0.2322 0.6386 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.5208 0.2809 0.6932 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.32264(18) 0.40263(13) 0.57595(13) 0.0310(5) Uani 1 1 d . . . . .
H24A H 0.2961 0.4073 0.6219 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.2746 0.4339 0.5313 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.3956 0.4263 0.5892 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.12007(15) 0.29381(13) 0.46736(12) 0.0259(4) Uani 1 1 d . . . . .
H25A H 0.0803 0.2902 0.5061 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.0836 0.2595 0.4209 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.1228 0.3529 0.4513 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.19742(16) 0.10048(13) 0.46017(12) 0.0251(4) Uani 1 1 d . . . . .
H26A H 0.2427 0.0528 0.4544 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.1536 0.1196 0.4077 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.1500 0.0824 0.4908 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.45134(17) 0.08714(14) 0.57009(13) 0.0302(5) Uani 1 1 d . . . . .
H27A H 0.4524 0.0658 0.6222 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.5251 0.1001 0.5704 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.4205 0.0440 0.5298 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.29042(18) 0.38679(15) 0.15493(13) 0.0346(5) Uani 1 1 d . . . . .
H28A H 0.2232 0.4194 0.1415 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.2737 0.3262 0.1509 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.3307 0.4014 0.1181 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.38386(18) 0.49775(13) 0.25358(13) 0.0317(5) Uani 1 1 d . . . . .
H29A H 0.4303 0.5166 0.2225 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.4218 0.5052 0.3101 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.3174 0.5314 0.2391 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.35669(14) 0.40719(11) 0.23707(10) 0.0277(4) Uani 1 1 d . . . . .
P2 P 0.25793(4) 0.25250(3) 0.32395(3) 0.02141(11) Uani 1 1 d . . . . .
P3 P 0.38632(4) 0.15508(3) 0.36102(3) 0.01966(11) Uani 1 1 d . . . . .
P4 P 0.53954(4) 0.24755(3) 0.44021(3) 0.01966(11) Uani 1 1 d . . . . .
P5 P 0.45727(4) 0.37212(3) 0.42952(3) 0.02248(11) Uani 1 1 d . . . . .
P1 P 0.39249(4) 0.32840(3) 0.30586(3) 0.01937(11) Uani 1 1 d . . . . .
Fe1 Fe 0.36713(2) 0.25146(2) 0.45597(2) 0.01589(7) Uani 1 1 d . . . . .
Ni1 Ni 0.50542(2) 0.22129(2) 0.30463(2) 0.01785(8) 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 1.414(3) . ?
C1 C5 1.408(3) . ?
C1 C6 1.523(3) . ?
C1 Ni1 2.1832(18) . ?
C2 C3 1.429(3) . ?
C2 Ni1 2.1643(18) . ?
C3 C4 1.444(3) . ?
C3 C10 1.535(3) . ?
C3 Ni1 2.2120(17) . ?
C4 C5 1.451(3) . ?
C4 C14 1.537(3) . ?
C4 Ni1 2.1806(18) . ?
C5 Ni1 2.1204(18) . ?
C6 C7 1.531(3) . ?
C6 C8 1.532(3) . ?
C6 C9 1.543(3) . ?
C10 C11 1.543(3) . ?
C10 C12 1.545(3) . ?
C10 C13 1.532(3) . ?
C14 C15 1.539(3) . ?
C14 C16 1.538(3) . ?
C14 C17 1.538(3) . ?
C18 C19 1.425(3) . ?
C18 C22 1.426(3) . ?
C18 C23 1.501(3) . ?
C18 Fe1 2.0874(18) . ?
C19 C20 1.421(3) . ?
C19 C24 1.504(3) . ?
C19 Fe1 2.1166(18) . ?
C20 C21 1.431(3) . ?
C20 C25 1.494(3) . ?
C20 Fe1 2.1093(18) . ?
C21 C22 1.434(3) . ?
C21 C26 1.495(3) . ?
C21 Fe1 2.0816(18) . ?
C22 C27 1.504(3) . ?
C22 Fe1 2.0609(18) . ?
C28 N1 1.455(3) . ?
C29 N1 1.451(3) . ?
N1 P1 1.6706(17) . ?
P2 P3 2.1738(7) . ?
P2 P1 2.1791(7) . ?
P2 Fe1 2.2923(5) . ?
P3 P4 2.4739(7) . ?
P3 Fe1 2.2912(5) . ?
P3 Ni1 2.2846(5) . ?
P4 P5 2.1753(7) . ?
P4 Fe1 2.2968(5) . ?
P4 Ni1 2.2972(5) . ?
P5 P1 2.1620(7) . ?
P5 Fe1 2.3106(6) . ?
P1 Ni1 2.1998(6) . ?

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 C6 127.83(17) . . ?
C2 C1 Ni1 70.30(10) . . ?
C5 C1 C2 105.33(16) . . ?
C5 C1 C6 126.53(17) . . ?
C5 C1 Ni1 68.51(10) . . ?
C6 C1 Ni1 130.18(12) . . ?
C1 C2 C3 111.45(17) . . ?
C1 C2 Ni1 71.75(10) . . ?
C3 C2 Ni1 72.76(10) . . ?
C2 C3 C4 106.37(16) . . ?
C2 C3 C10 120.01(16) . . ?
C2 C3 Ni1 69.14(10) . . ?
C4 C3 C10 133.30(16) . . ?
C4 C3 Ni1 69.64(10) . . ?
C10 C3 Ni1 130.55(12) . . ?
C3 C4 C5 105.88(16) . . ?
C3 C4 C14 132.97(17) . . ?
C3 C4 Ni1 71.99(10) . . ?
C5 C4 C14 120.90(17) . . ?
C5 C4 Ni1 68.06(10) . . ?
C14 C4 Ni1 128.31(12) . . ?
C1 C5 C4 110.91(17) . . ?
C1 C5 Ni1 73.34(10) . . ?
C4 C5 Ni1 72.54(10) . . ?
C1 C6 C7 111.56(16) . . ?
C1 C6 C8 111.31(16) . . ?
C1 C6 C9 107.16(15) . . ?
C7 C6 C8 109.18(16) . . ?
C7 C6 C9 108.77(17) . . ?
C8 C6 C9 108.77(16) . . ?
C3 C10 C11 109.95(15) . . ?
C3 C10 C12 108.35(16) . . ?
C11 C10 C12 106.99(16) . . ?
C13 C10 C3 115.80(16) . . ?
C13 C10 C11 105.80(16) . . ?
C13 C10 C12 109.61(16) . . ?
C4 C14 C15 110.92(16) . . ?
C4 C14 C16 113.34(15) . . ?
C4 C14 C17 109.59(16) . . ?
C16 C14 C15 109.84(16) . . ?
C17 C14 C15 106.27(16) . . ?
C17 C14 C16 106.55(16) . . ?
C19 C18 C22 108.17(16) . . ?
C19 C18 C23 125.28(18) . . ?
C19 C18 Fe1 71.29(10) . . ?
C22 C18 C23 126.45(18) . . ?
C22 C18 Fe1 68.89(10) . . ?
C23 C18 Fe1 128.38(14) . . ?
C18 C19 C24 125.86(18) . . ?
C18 C19 Fe1 69.08(10) . . ?
C20 C19 C18 108.22(16) . . ?
C20 C19 C24 125.74(17) . . ?
C20 C19 Fe1 70.08(10) . . ?
C24 C19 Fe1 130.28(14) . . ?
C19 C20 C21 108.08(16) . . ?
C19 C20 C25 126.03(17) . . ?
C19 C20 Fe1 70.63(10) . . ?
C21 C20 C25 125.64(17) . . ?
C21 C20 Fe1 69.00(10) . . ?
C25 C20 Fe1 130.42(13) . . ?
C20 C21 C22 107.77(16) . . ?
C20 C21 C26 125.22(17) . . ?
C20 C21 Fe1 71.08(10) . . ?
C22 C21 C26 127.00(18) . . ?
C22 C21 Fe1 68.97(10) . . ?
C26 C21 Fe1 126.17(13) . . ?
C18 C22 C21 107.75(16) . . ?
C18 C22 C27 125.74(17) . . ?
C18 C22 Fe1 70.90(10) . . ?
C21 C22 C27 126.38(18) . . ?
C21 C22 Fe1 70.53(10) . . ?
C27 C22 Fe1 127.19(13) . . ?
C28 N1 P1 119.60(14) . . ?
C29 N1 C28 115.85(16) . . ?
C29 N1 P1 124.51(14) . . ?
P3 P2 P1 82.05(2) . . ?
P3 P2 Fe1 61.664(19) . . ?
P1 P2 Fe1 83.27(2) . . ?
P2 P3 P4 99.18(2) . . ?
P2 P3 Fe1 61.715(19) . . ?
P2 P3 Ni1 95.78(2) . . ?
Fe1 P3 P4 57.478(17) . . ?
Ni1 P3 P4 57.567(17) . . ?
Ni1 P3 Fe1 104.30(2) . . ?
P5 P4 P3 100.75(2) . . ?
P5 P4 Fe1 62.149(19) . . ?
P5 P4 Ni1 97.66(2) . . ?
Fe1 P4 P3 57.262(17) . . ?
Fe1 P4 Ni1 103.72(2) . . ?
Ni1 P4 P3 57.076(17) . . ?
P4 P5 Fe1 61.506(19) . . ?
P1 P5 P4 80.56(2) . . ?
P1 P5 Fe1 83.22(2) . . ?
N1 P1 P2 116.15(6) . . ?
N1 P1 P5 114.89(7) . . ?
N1 P1 Ni1 125.46(7) . . ?
P2 P1 Ni1 98.13(2) . . ?
P5 P1 P2 96.03(3) . . ?
P5 P1 Ni1 101.07(2) . . ?
C18 Fe1 C19 39.63(7) . . ?
C18 Fe1 C20 66.65(7) . . ?
C18 Fe1 P2 161.32(5) . . ?
C18 Fe1 P3 133.92(6) . . ?
C18 Fe1 P4 97.56(5) . . ?
C18 Fe1 P5 101.35(6) . . ?
C19 Fe1 P2 124.84(5) . . ?
C19 Fe1 P3 163.04(6) . . ?
C19 Fe1 P4 126.09(5) . . ?
C19 Fe1 P5 94.57(5) . . ?
C20 Fe1 C19 39.28(7) . . ?
C20 Fe1 P2 94.68(5) . . ?
C20 Fe1 P3 127.26(5) . . ?
C20 Fe1 P4 163.99(5) . . ?
C20 Fe1 P5 122.08(5) . . ?
C21 Fe1 C18 67.30(7) . . ?
C21 Fe1 C19 66.69(7) . . ?
C21 Fe1 C20 39.92(7) . . ?
C21 Fe1 P2 98.22(5) . . ?
C21 Fe1 P3 96.43(5) . . ?
C21 Fe1 P4 137.97(5) . . ?
C21 Fe1 P5 160.79(5) . . ?
C22 Fe1 C18 40.21(8) . . ?
C22 Fe1 C19 67.10(7) . . ?
C22 Fe1 C20 67.40(7) . . ?
C22 Fe1 C21 40.50(7) . . ?
C22 Fe1 P2 133.35(6) . . ?
C22 Fe1 P3 99.36(6) . . ?
C22 Fe1 P4 102.61(5) . . ?
C22 Fe1 P5 137.38(6) . . ?
P2 Fe1 P4 101.124(19) . . ?
P2 Fe1 P5 89.02(2) . . ?
P3 Fe1 P2 56.621(19) . . ?
P3 Fe1 P4 65.259(18) . . ?
P3 Fe1 P5 102.38(2) . . ?
P4 Fe1 P5 56.345(19) . . ?
C1 Ni1 C3 64.63(7) . . ?
C1 Ni1 P3 103.79(5) . . ?
C1 Ni1 P4 151.72(5) . . ?
C1 Ni1 P1 128.28(5) . . ?
C2 Ni1 C1 37.95(7) . . ?
C2 Ni1 C3 38.11(7) . . ?
C2 Ni1 C4 63.92(7) . . ?
C2 Ni1 P3 103.21(5) . . ?
C2 Ni1 P4 116.34(5) . . ?
C2 Ni1 P1 166.23(5) . . ?
C3 Ni1 P3 131.78(5) . . ?
C3 Ni1 P4 102.03(5) . . ?
C4 Ni1 C1 65.31(7) . . ?
C4 Ni1 C3 38.36(7) . . ?
C4 Ni1 P3 167.02(5) . . ?
C4 Ni1 P4 120.65(5) . . ?
C4 Ni1 P1 112.91(5) . . ?
C5 Ni1 C1 38.15(7) . . ?
C5 Ni1 C2 63.14(7) . . ?
C5 Ni1 C3 64.39(7) . . ?
C5 Ni1 C4 39.40(7) . . ?
C5 Ni1 P3 134.91(5) . . ?
C5 Ni1 P4 159.68(5) . . ?
C5 Ni1 P1 105.44(5) . . ?
P3 Ni1 P4 65.358(18) . . ?
P1 Ni1 C3 146.35(5) . . ?
P1 Ni1 P3 79.13(2) . . ?
P1 Ni1 P4 77.12(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-1 5 -9 0.0610 -0.5889 5.3944 -8.7858 -0.5324 0.1292 0.8365
-1 10 1 0.0638 -0.7765 9.9951 0.7698 0.4325 -0.1015 0.8959
1 -4 9 0.0302 0.5179 -4.3416 9.4497 0.6265 -0.1516 -0.7645
1 -10 2 0.0383 0.8090 -9.7136 2.1998 -0.1749 0.0397 -0.9838
0 -5 -9 0.0867 0.2642 -5.4678 -9.1206 -0.9607 0.2296 -0.1564
6 -6 1 0.0209 6.3070 -5.5292 1.0579 0.2355 0.6602 -0.7132
-6 6 -1 0.0556 -6.3070 5.5292 -1.0579 -0.2355 -0.6602 0.7132
6 -5 2 0.0197 6.4929 -4.7844 1.5807 0.3206 0.6688 -0.6707
-6 5 -2 0.0498 -6.0794 5.4205 -1.9067 -0.2961 -0.6169 0.7292
7 6 -3 0.0648 6.5936 6.0365 -3.3079 0.3754 0.7868 0.4900
-5 6 -2 0.0387 -5.4718 6.2253 -2.2826 -0.2570 -0.5428 0.7996
-1 -9 4 0.0448 -0.7794 -9.3060 4.2362 -0.0861 -0.1772 -0.9804
6 -6 2 0.0221 6.0240 -5.5202 1.9163 0.2894 0.6107 -0.7371

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1abs
_database_code_depnum_ccdc_archive 'CCDC 1499119'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H50 Fe2 N P5'
_chemical_formula_sum            'C29 H50 Fe2 N P5'
_chemical_formula_weight         679.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H50 Fe2 P5 N1'
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'

_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                   17.2557(3)
_cell_length_b                   12.4359(2)
_cell_length_c                   16.6796(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.972(2)
_cell_angle_gamma                90
_cell_volume                     3244.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      32.3439
_cell_measurement_theta_min      2.8433
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.1021
_exptl_crystal_size_mid          0.0655
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.417
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   91.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0384   77.0000   60.0000 360

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   88.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0384   57.0000 -180.0000 144

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   45.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0384  -57.0000  -60.0000 352

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   38.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0384   38.0000  -30.0000 148
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0007143000
_diffrn_orient_matrix_UB_12      0.0549304000
_diffrn_orient_matrix_UB_13      -0.0113179000
_diffrn_orient_matrix_UB_21      0.0347903000
_diffrn_orient_matrix_UB_22      0.0108844000
_diffrn_orient_matrix_UB_23      0.0406386000
_diffrn_orient_matrix_UB_31      0.0314459000
_diffrn_orient_matrix_UB_32      -0.0108123000
_diffrn_orient_matrix_UB_33      -0.0166598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6944
_reflns_number_total             10520
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      0.835
_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)+(0.0232P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C21(H21A,
 H21B,H21C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe01 Fe 0.29198(2) 0.57010(2) 0.52994(2) 0.01304(5) Uani 1 1 d . . . . .
Fe02 Fe 0.18928(2) 0.37141(2) 0.38112(2) 0.01495(5) Uani 1 1 d . . . . .
P5 P 0.17329(3) 0.49193(3) 0.50292(3) 0.01695(9) Uani 1 1 d . . . . .
P3 P 0.32736(3) 0.44486(3) 0.44735(3) 0.01819(9) Uani 1 1 d . . . . .
P4 P 0.28558(3) 0.37209(3) 0.53612(3) 0.01883(9) Uani 1 1 d . . . . .
P2 P 0.21225(3) 0.56356(3) 0.37449(3) 0.01757(9) Uani 1 1 d . . . . .
P1 P 0.08977(3) 0.50302(4) 0.36859(3) 0.02083(10) Uani 1 1 d . . . . .
N1 N 0.12460(9) 0.45794(11) 0.56781(10) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.41260(9) 0.64666(12) 0.57522(10) 0.0144(3) Uani 1 1 d . . . . .
H14 H 0.4561 0.6276 0.5590 0.017 Uiso 1 1 calc R . . . .
C13 C 0.34596(10) 0.72310(12) 0.52801(10) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.29141(9) 0.72794(12) 0.57524(10) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.32820(9) 0.65402(12) 0.64805(10) 0.0145(3) Uani 1 1 d . . . . .
H11 H 0.3060 0.6403 0.6890 0.017 Uiso 1 1 calc R . . . .
C15 C 0.40315(10) 0.60468(13) 0.64909(10) 0.0151(3) Uani 1 1 d . . . . .
C24 C 0.35477(10) 0.79091(13) 0.45506(10) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.08793(11) 0.27296(13) 0.29563(11) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.39269(11) 0.72313(13) 0.40271(11) 0.0215(4) Uani 1 1 d . . . . .
H27A H 0.4492 0.6999 0.4417 0.032 Uiso 1 1 calc GR . . . .
H27B H 0.3953 0.7659 0.3560 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.3571 0.6614 0.3779 0.032 Uiso 1 1 calc GR . . . .
C26 C 0.27317(10) 0.84352(13) 0.38687(10) 0.0191(3) Uani 1 1 d . . . . .
H26A H 0.2310 0.7891 0.3583 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.2860 0.8807 0.3435 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.2515 0.8937 0.4161 0.029 Uiso 1 1 calc GR . . . .
C1 C 0.15055(11) 0.20943(13) 0.36194(12) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.23020(11) 0.22290(13) 0.35500(12) 0.0221(4) Uani 1 1 d . . . . .
C22 C 0.13830(10) 0.79445(13) 0.47833(11) 0.0213(4) Uani 1 1 d . . . . .
H22A H 0.1545 0.8116 0.4314 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.0955 0.8443 0.4776 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.1157 0.7227 0.4703 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.21531(11) 0.29704(13) 0.28376(11) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.21696(10) 0.80200(13) 0.56746(10) 0.0162(3) Uani 1 1 d . . . . .
C25 C 0.42017(11) 0.88089(13) 0.50226(11) 0.0224(4) Uani 1 1 d . . . . .
H25A H 0.3984 0.9258 0.5349 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.4294 0.9235 0.4591 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.4733 0.8492 0.5421 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.46563(10) 0.53361(13) 0.72136(10) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.12811(11) 0.32881(13) 0.24776(11) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.25020(11) 0.91819(13) 0.58685(11) 0.0221(4) Uani 1 1 d . . . . .
H23A H 0.2961 0.9219 0.6450 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.2047 0.9649 0.5836 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.2706 0.9402 0.5440 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.51393(11) 0.45903(14) 0.68471(11) 0.0253(4) Uani 1 1 d . . . . .
H18A H 0.4738 0.4144 0.6391 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.5527 0.4146 0.7315 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.5455 0.5015 0.6606 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.53004(10) 0.60905(14) 0.79152(11) 0.0244(4) Uani 1 1 d . . . . .
H17A H 0.5574 0.6538 0.7642 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5723 0.5668 0.8374 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.5004 0.6534 0.8166 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.18511(11) 0.77259(14) 0.63846(11) 0.0244(4) Uani 1 1 d . . . . .
H21A H 0.1663 0.6991 0.6308 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.1384 0.8187 0.6325 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.2309 0.7816 0.6962 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.05534(11) 0.37833(14) 0.53327(13) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.0182 0.3956 0.4731 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.0234 0.3794 0.5684 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.0792 0.3080 0.5357 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.42035(11) 0.46523(14) 0.76533(11) 0.0254(4) Uani 1 1 d . . . . .
H19A H 0.3932 0.5116 0.7918 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.4615 0.4206 0.8101 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.3781 0.4207 0.7216 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.17435(12) 0.44985(15) 0.66332(12) 0.0305(4) Uani 1 1 d . . . . .
H28A H 0.1963 0.3781 0.6783 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.1384 0.4663 0.6927 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.2211 0.4999 0.6818 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.31187(12) 0.16587(14) 0.40824(13) 0.0325(5) Uani 1 1 d . . . . .
H10A H 0.3592 0.2126 0.4174 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.3158 0.1026 0.3772 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.3133 0.1457 0.4644 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.08538(12) 0.40403(15) 0.17113(11) 0.0317(5) Uani 1 1 d . . . . .
H8A H 0.0335 0.4309 0.1717 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.0724 0.3662 0.1168 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.1230 0.4631 0.1760 0.048 Uiso 1 1 calc GR . . . .
C7 C -0.00588(11) 0.27376(15) 0.27377(13) 0.0304(4) Uani 1 1 d . . . . .
H7A H -0.0137 0.2655 0.3271 0.046 Uiso 1 1 calc GR . . . .
H7B H -0.0335 0.2156 0.2342 0.046 Uiso 1 1 calc GR . . . .
H7C H -0.0304 0.3408 0.2461 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.13581(13) 0.13412(14) 0.42448(13) 0.0347(5) Uani 1 1 d . . . . .
H6A H 0.1833 0.1381 0.4816 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.1304 0.0620 0.4023 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.0843 0.1542 0.4295 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.28006(12) 0.33032(16) 0.25021(12) 0.0316(5) Uani 1 1 d . . . . .
H9A H 0.2731 0.4053 0.2352 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.2719 0.2888 0.1987 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.3366 0.3181 0.2953 0.047 Uiso 1 1 calc GR . . . .


_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
Fe01 P5 2.1362(5) . ?
Fe01 P3 2.3252(5) . ?
Fe01 P4 2.4690(5) . ?
Fe01 P2 2.3685(5) . ?
Fe01 C14 2.1171(15) . ?
Fe01 C13 2.1246(15) . ?
Fe01 C12 2.1049(15) . ?
Fe01 C11 2.0787(15) . ?
Fe01 C15 2.1438(15) . ?
Fe02 P5 2.6313(5) . ?
Fe02 P3 2.3472(5) . ?
Fe02 P4 2.4120(5) . ?
Fe02 P2 2.4323(5) . ?
Fe02 P1 2.3169(5) . ?
Fe02 C2 2.1179(16) . ?
Fe02 C1 2.1039(16) . ?
Fe02 C5 2.0878(16) . ?
Fe02 C4 2.0760(16) . ?
Fe02 C3 2.0881(16) . ?
P5 P4 2.3187(6) . ?
P5 P2 2.6552(6) . ?
P5 P1 2.0952(6) . ?
P5 N1 1.6804(14) . ?
P3 P4 2.1054(6) . ?
P3 P2 2.3587(6) . ?
P2 P1 2.2063(6) . ?
N1 C29 1.469(2) . ?
N1 C28 1.460(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.443(2) . ?
C14 C15 1.410(2) . ?
C13 C12 1.462(2) . ?
C13 C24 1.540(2) . ?
C12 C11 1.439(2) . ?
C12 C20 1.541(2) . ?
C11 H11 0.9300 . ?
C11 C15 1.425(2) . ?
C15 C16 1.516(2) . ?
C24 C27 1.544(2) . ?
C24 C26 1.534(2) . ?
C24 C25 1.548(2) . ?
C2 C1 1.416(2) . ?
C2 C3 1.438(2) . ?
C2 C7 1.502(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1 C5 1.437(2) . ?
C1 C6 1.501(2) . ?
C5 C4 1.439(2) . ?
C5 C10 1.490(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C20 1.535(2) . ?
C4 C3 1.420(2) . ?
C4 C9 1.504(2) . ?
C20 C23 1.538(2) . ?
C20 C21 1.545(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C16 C18 1.536(2) . ?
C16 C17 1.545(2) . ?
C16 C19 1.535(2) . ?
C3 C8 1.502(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
P5 Fe01 P3 92.201(18) . . ?
P5 Fe01 P4 59.945(16) . . ?
P5 Fe01 P2 72.023(17) . . ?
P5 Fe01 C15 133.62(4) . . ?
P3 Fe01 P4 51.994(15) . . ?
P3 Fe01 P2 60.325(16) . . ?
P2 Fe01 P4 89.767(16) . . ?
C14 Fe01 P5 172.12(4) . . ?
C14 Fe01 P3 92.75(4) . . ?
C14 Fe01 P4 119.22(4) . . ?
C14 Fe01 P2 115.80(4) . . ?
C14 Fe01 C13 39.77(6) . . ?
C14 Fe01 C15 38.63(6) . . ?
C13 Fe01 P5 142.35(4) . . ?
C13 Fe01 P3 111.37(4) . . ?
C13 Fe01 P4 157.13(4) . . ?
C13 Fe01 P2 94.01(4) . . ?
C13 Fe01 C15 66.92(6) . . ?
C12 Fe01 P5 110.53(4) . . ?
C12 Fe01 P3 151.59(4) . . ?
C12 Fe01 P4 155.23(4) . . ?
C12 Fe01 P2 109.66(4) . . ?
C12 Fe01 C14 66.76(6) . . ?
C12 Fe01 C13 40.43(6) . . ?
C12 Fe01 C15 67.55(6) . . ?
C11 Fe01 P5 107.84(4) . . ?
C11 Fe01 P3 148.07(4) . . ?
C11 Fe01 P4 117.52(5) . . ?
C11 Fe01 P2 149.09(4) . . ?
C11 Fe01 C14 65.11(6) . . ?
C11 Fe01 C13 66.82(6) . . ?
C11 Fe01 C12 40.24(6) . . ?
C11 Fe01 C15 39.41(6) . . ?
C15 Fe01 P3 109.12(4) . . ?
C15 Fe01 P4 101.52(4) . . ?
C15 Fe01 P2 154.24(4) . . ?
P3 Fe02 P5 80.298(15) . . ?
P3 Fe02 P4 52.489(16) . . ?
P3 Fe02 P2 59.109(16) . . ?
P4 Fe02 P5 54.532(15) . . ?
P4 Fe02 P2 89.628(16) . . ?
P2 Fe02 P5 63.107(15) . . ?
P1 Fe02 P5 49.604(15) . . ?
P1 Fe02 P3 109.512(18) . . ?
P1 Fe02 P4 104.073(18) . . ?
P1 Fe02 P2 55.298(16) . . ?
C2 Fe02 P5 121.54(5) . . ?
C2 Fe02 P3 158.05(5) . . ?
C2 Fe02 P4 136.31(5) . . ?
C2 Fe02 P2 129.90(5) . . ?
C2 Fe02 P1 88.72(5) . . ?
C1 Fe02 P5 122.18(5) . . ?
C1 Fe02 P3 129.67(5) . . ?
C1 Fe02 P4 101.37(5) . . ?
C1 Fe02 P2 168.85(5) . . ?
C1 Fe02 P1 119.13(5) . . ?
C1 Fe02 C2 39.20(7) . . ?
C5 Fe02 P5 145.08(5) . . ?
C5 Fe02 P3 94.41(5) . . ?
C5 Fe02 P4 94.94(5) . . ?
C5 Fe02 P2 141.59(5) . . ?
C5 Fe02 P1 155.39(5) . . ?
C5 Fe02 C2 66.68(7) . . ?
C5 Fe02 C1 40.10(6) . . ?
C5 Fe02 C3 67.46(7) . . ?
C4 Fe02 P5 170.25(5) . . ?
C4 Fe02 P3 91.70(5) . . ?
C4 Fe02 P4 124.15(5) . . ?
C4 Fe02 P2 108.00(5) . . ?
C4 Fe02 P1 129.87(5) . . ?
C4 Fe02 C2 66.78(6) . . ?
C4 Fe02 C1 67.31(6) . . ?
C4 Fe02 C5 40.43(7) . . ?
C4 Fe02 C3 39.89(7) . . ?
C3 Fe02 P5 142.79(5) . . ?
C3 Fe02 P3 123.80(5) . . ?
C3 Fe02 P4 162.24(5) . . ?
C3 Fe02 P2 102.69(5) . . ?
C3 Fe02 P1 93.50(5) . . ?
C3 Fe02 C2 39.98(6) . . ?
C3 Fe02 C1 67.04(7) . . ?
Fe01 P5 Fe02 91.051(16) . . ?
Fe01 P5 P4 67.170(17) . . ?
Fe01 P5 P2 58.047(15) . . ?
Fe02 P5 P2 54.785(14) . . ?
P4 P5 Fe02 57.913(15) . . ?
P4 P5 P2 86.423(19) . . ?
P1 P5 Fe01 111.16(2) . . ?
P1 P5 Fe02 57.370(17) . . ?
P1 P5 P4 115.21(2) . . ?
P1 P5 P2 53.793(18) . . ?
N1 P5 Fe01 132.39(6) . . ?
N1 P5 Fe02 126.72(5) . . ?
N1 P5 P4 106.21(5) . . ?
N1 P5 P2 165.87(5) . . ?
N1 P5 P1 113.58(5) . . ?
Fe01 P3 Fe02 94.083(17) . . ?
Fe01 P3 P2 60.747(15) . . ?
Fe02 P3 P2 62.244(16) . . ?
P4 P3 Fe01 67.523(18) . . ?
P4 P3 Fe02 65.339(18) . . ?
P4 P3 P2 99.63(2) . . ?
Fe02 P4 Fe01 88.937(16) . . ?
P5 P4 Fe01 52.885(15) . . ?
P5 P4 Fe02 67.555(17) . . ?
P3 P4 Fe01 60.483(17) . . ?
P3 P4 Fe02 62.172(17) . . ?
P3 P4 P5 93.18(2) . . ?
Fe01 P2 Fe02 90.831(16) . . ?
Fe01 P2 P5 49.930(13) . . ?
Fe02 P2 P5 62.107(14) . . ?
P3 P2 Fe01 58.927(16) . . ?
P3 P2 Fe02 58.647(15) . . ?
P3 P2 P5 79.595(18) . . ?
P1 P2 Fe01 99.40(2) . . ?
P1 P2 Fe02 59.695(17) . . ?
P1 P2 P5 50.021(17) . . ?
P1 P2 P3 113.08(2) . . ?
P5 P1 Fe02 73.026(19) . . ?
P5 P1 P2 76.19(2) . . ?
P2 P1 Fe02 65.007(17) . . ?
C29 N1 P5 117.52(12) . . ?
C28 N1 P5 119.79(12) . . ?
C28 N1 C29 112.81(14) . . ?
Fe01 C14 H14 125.1 . . ?
C13 C14 Fe01 70.40(8) . . ?
C13 C14 H14 124.4 . . ?
C15 C14 Fe01 71.71(9) . . ?
C15 C14 H14 124.4 . . ?
C15 C14 C13 111.19(13) . . ?
C14 C13 Fe01 69.83(8) . . ?
C14 C13 C12 106.22(13) . . ?
C14 C13 C24 118.05(13) . . ?
C12 C13 Fe01 69.06(9) . . ?
C12 C13 C24 134.77(14) . . ?
C24 C13 Fe01 133.83(10) . . ?
C13 C12 Fe01 70.51(9) . . ?
C13 C12 C20 133.07(14) . . ?
C11 C12 Fe01 68.90(9) . . ?
C11 C12 C13 105.86(13) . . ?
C11 C12 C20 120.52(13) . . ?
C20 C12 Fe01 131.08(10) . . ?
Fe01 C11 H11 123.5 . . ?
C12 C11 Fe01 70.86(8) . . ?
C12 C11 H11 124.4 . . ?
C15 C11 Fe01 72.76(9) . . ?
C15 C11 C12 111.11(13) . . ?
C15 C11 H11 124.4 . . ?
C14 C15 Fe01 69.66(8) . . ?
C14 C15 C11 105.61(13) . . ?
C14 C15 C16 127.23(14) . . ?
C11 C15 Fe01 67.83(8) . . ?
C11 C15 C16 126.71(14) . . ?
C16 C15 Fe01 132.66(11) . . ?
C13 C24 C27 110.78(13) . . ?
C13 C24 C25 106.74(13) . . ?
C27 C24 C25 106.87(13) . . ?
C26 C24 C13 116.98(13) . . ?
C26 C24 C27 106.81(13) . . ?
C26 C24 C25 108.22(13) . . ?
C1 C2 Fe02 69.86(9) . . ?
C1 C2 C3 108.38(15) . . ?
C1 C2 C7 125.60(16) . . ?
C3 C2 Fe02 68.90(9) . . ?
C3 C2 C7 125.80(16) . . ?
C7 C2 Fe02 131.21(12) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 Fe02 70.93(9) . . ?
C2 C1 C5 108.20(15) . . ?
C2 C1 C6 126.40(16) . . ?
C5 C1 Fe02 69.35(9) . . ?
C5 C1 C6 125.24(17) . . ?
C6 C1 Fe02 128.89(12) . . ?
C1 C5 Fe02 70.55(9) . . ?
C1 C5 C4 107.33(15) . . ?
C1 C5 C10 126.34(16) . . ?
C4 C5 Fe02 69.34(9) . . ?
C4 C5 C10 126.25(16) . . ?
C10 C5 Fe02 127.93(12) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C5 C4 Fe02 70.23(9) . . ?
C5 C4 C9 125.60(17) . . ?
C3 C4 Fe02 70.52(9) . . ?
C3 C4 C5 108.38(14) . . ?
C3 C4 C9 125.95(16) . . ?
C9 C4 Fe02 127.49(12) . . ?
C12 C20 C21 110.34(13) . . ?
C22 C20 C12 114.20(13) . . ?
C22 C20 C23 111.09(13) . . ?
C22 C20 C21 105.82(13) . . ?
C23 C20 C12 108.67(13) . . ?
C23 C20 C21 106.44(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C16 C18 111.03(13) . . ?
C15 C16 C17 106.91(13) . . ?
C15 C16 C19 111.61(13) . . ?
C18 C16 C17 109.30(13) . . ?
C19 C16 C18 109.08(14) . . ?
C19 C16 C17 108.84(14) . . ?
C2 C3 Fe02 71.13(9) . . ?
C2 C3 C8 126.48(16) . . ?
C4 C3 Fe02 69.60(9) . . ?
C4 C3 C2 107.70(15) . . ?
C4 C3 C8 125.78(16) . . ?
C8 C3 Fe02 126.45(12) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
21 -4 -18 0.0345 21.0315 -3.6712 -17.9003 -0.0141 -0.0357 0.9993
12 8 10 0.0132 12.0731 8.3366 10.4816 0.3307 0.9367 0.1149
-13 -8 -10 0.0331 -12.5642 -8.2280 -10.0182 -0.3296 -0.9338 -0.1392
-10 -9 -12 0.0311 -9.8699 -8.7480 -12.4088 -0.3330 -0.9429 -0.0091
18 6 3 0.0110 18.3656 6.3180 3.2365 0.2973 0.8392 0.4553
21 -5 -16 0.0380 21.3254 -5.3443 -15.7281 -0.1308 0.0446 0.9904
-3 -14 14 0.0631 -2.6097 -14.0605 14.0889 -0.9299 0.3287 -0.1648
-21 4 17 0.0263 -21.4141 4.3768 16.6116 0.0677 -0.0223 -0.9975
8 12 -17 0.0213 7.5528 12.3129 -17.3140 0.8669 -0.3068 0.3928

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499120'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H55 Cr Fe P5 Si'
_chemical_formula_sum            'C31 H55 Cr Fe P5 Si'
_chemical_formula_weight         718.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H55FeCrSiP5
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'
Cr Cr -0.1635 2.4439 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   19.9256(2)
_cell_length_b                   11.62750(10)
_cell_length_c                   16.4157(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.4910(10)
_cell_angle_gamma                90
_cell_volume                     3646.82(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34983
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.1925
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.171
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1546
_exptl_crystal_size_mid          0.1162
_exptl_crystal_size_min          0.0639
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.354
_diffrn_reflns_theta_min         4.451
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   67.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814  161.0000 -124.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -77.00  -51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -45.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -94.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -94.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -30.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -61.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -45.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -94.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300   15.0000 -120.0000 111

#__ type_ start__ end____ width___ exp.time_
 14 omega    7.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000  150.0000 113

#__ type_ start__ end____ width___ exp.time_
 15 omega  -38.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
 16 omega   11.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300   30.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300   30.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -30.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -94.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300  -30.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   47.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300   15.0000   60.0000 111

#__ type_ start__ end____ width___ exp.time_
 23 omega  -98.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  125.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 24 omega    2.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814 -125.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 25 omega    7.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 26 omega -162.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 27 omega -162.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 28 omega -162.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 29 omega -161.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -76.0000 -114.3784 111

#__ type_ start__ end____ width___ exp.time_
 30 omega   75.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300   77.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 31 omega   33.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2300 -125.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 32 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 33 omega    7.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 34 omega    7.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 35 omega -162.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -69.7934 113

#__ type_ start__ end____ width___ exp.time_
 36 omega -160.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000    9.7741 110

#__ type_ start__ end____ width___ exp.time_
 37 omega -162.00  -96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  120.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0087467000
_diffrn_orient_matrix_UB_12      0.0817477000
_diffrn_orient_matrix_UB_13      -0.0624848000
_diffrn_orient_matrix_UB_21      -0.0538756000
_diffrn_orient_matrix_UB_22      -0.0907119000
_diffrn_orient_matrix_UB_23      -0.0495624000
_diffrn_orient_matrix_UB_31      -0.0812469000
_diffrn_orient_matrix_UB_32      0.0513621000
_diffrn_orient_matrix_UB_33      0.0119776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6576
_reflns_number_total             7334
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.092
_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)+(0.0497P)²+0.5116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0784
_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 Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C18(H18A,H18B,
 H18C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C7(H7A,
 H7B,H7C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C6(H6A,
 H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.20453(2) 0.76707(2) 0.51187(2) 0.01758(7) Uani 1 1 d . . . . .
Cr1 Cr 0.22404(2) 0.54375(2) 0.51240(2) 0.01621(7) Uani 1 1 d . . . . .
P5 P 0.19085(2) 0.64461(4) 0.61553(3) 0.02053(10) Uani 1 1 d . . . . .
P2 P 0.30822(2) 0.67983(4) 0.51516(3) 0.02359(10) Uani 1 1 d . . . . .
P4 P 0.11591(2) 0.64057(4) 0.45565(3) 0.02237(10) Uani 1 1 d . . . . .
P1 P 0.30304(2) 0.63872(4) 0.64129(3) 0.02385(11) Uani 1 1 d . . . . .
P3 P 0.19167(3) 0.66377(4) 0.39020(3) 0.02421(11) Uani 1 1 d . . . . .
Si1 Si 0.43968(3) 0.62470(5) 0.79271(4) 0.03060(13) Uani 1 1 d . . . . .
C11 C 0.19526(9) 0.36482(14) 0.54518(11) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.22144(9) 0.40317(14) 0.41962(11) 0.0188(3) Uani 1 1 d . . . . .
H14 H 0.2163 0.4188 0.3626 0.023 Uiso 1 1 calc R . . . .
C15 C 0.16464(9) 0.38109(14) 0.45451(11) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.20985(9) 0.91200(15) 0.59481(12) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.28615(9) 0.39820(15) 0.48286(11) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.26939(9) 0.37677(14) 0.55964(11) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.3022 0.3711 0.6126 0.024 Uiso 1 1 calc R . . . .
C16 C 0.16547(9) 0.31853(16) 0.61584(12) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.25771(10) 0.92879(15) 0.54638(12) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.14136(10) 0.90105(15) 0.53649(13) 0.0265(4) Uani 1 1 d . . . . .
C24 C 0.09231(9) 0.35162(15) 0.39239(12) 0.0221(4) Uani 1 1 d . . . . .
C25 C 0.09562(11) 0.22285(16) 0.37007(13) 0.0297(4) Uani 1 1 d . . . . .
H25A H 0.1332 0.2108 0.3451 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.0522 0.2004 0.3304 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.1036 0.1775 0.4208 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.36264(10) 0.54583(17) 0.72233(13) 0.0295(4) Uani 1 1 d . . . . .
H28A H 0.3796 0.4841 0.6937 0.035 Uiso 1 1 calc R . . . .
H28B H 0.3363 0.5113 0.7574 0.035 Uiso 1 1 calc R . . . .
C20 C 0.35742(10) 0.38656(16) 0.46628(13) 0.0259(4) Uani 1 1 d . . . . .
C27 C 0.02877(9) 0.37221(17) 0.42495(14) 0.0282(4) Uani 1 1 d . . . . .
H27A H 0.0317 0.3235 0.4731 0.042 Uiso 1 1 calc GR . . . .
H27B H -0.0132 0.3548 0.3808 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.0279 0.4513 0.4415 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.14754(11) 0.91168(15) 0.45311(13) 0.0294(4) Uani 1 1 d . . . . .
C26 C 0.07893(10) 0.41809(17) 0.30839(12) 0.0282(4) Uani 1 1 d . . . . .
H26A H 0.0770 0.4990 0.3192 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.0353 0.3937 0.2701 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.1162 0.4031 0.2834 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.10726(11) 0.39176(17) 0.63450(13) 0.0293(4) Uani 1 1 d . . . . .
H18A H 0.1278 0.4557 0.6699 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.0811 0.3456 0.6632 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.0766 0.4197 0.5821 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.21956(11) 0.92796(15) 0.45875(12) 0.0278(4) Uani 1 1 d . . . . .
C17 C 0.13803(11) 0.19531(16) 0.59212(13) 0.0292(4) Uani 1 1 d . . . . .
H17A H 0.0955 0.1984 0.5464 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.1290 0.1592 0.6406 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.1725 0.1517 0.5747 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.22363(11) 0.30903(19) 0.70005(13) 0.0319(4) Uani 1 1 d . . . . .
H19A H 0.2586 0.2559 0.6936 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.2041 0.2821 0.7437 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.2445 0.3832 0.7155 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.35950(11) 0.45256(18) 0.38673(14) 0.0329(5) Uani 1 1 d . . . . .
H23A H 0.3245 0.4226 0.3385 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.4049 0.4442 0.3779 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.3505 0.5325 0.3937 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.22677(13) 0.91762(18) 0.68897(13) 0.0366(5) Uani 1 1 d . . . . .
H7A H 0.1905 0.8801 0.7071 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.2301 0.9966 0.7067 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.2706 0.8798 0.7139 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.41714(10) 0.4263(2) 0.54159(14) 0.0351(5) Uani 1 1 d . . . . .
H21A H 0.4110 0.5062 0.5525 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.4609 0.4160 0.5288 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4172 0.3818 0.5909 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.36691(12) 0.25751(18) 0.45124(17) 0.0383(5) Uani 1 1 d . . . . .
H22A H 0.3656 0.2148 0.5008 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.4112 0.2455 0.4402 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.3299 0.2318 0.4034 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.33389(11) 0.95425(19) 0.58223(17) 0.0405(5) Uani 1 1 d . . . . .
H8A H 0.3520 0.9122 0.6341 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.3402 1.0352 0.5934 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.3584 0.9318 0.5421 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.07501(11) 0.89175(19) 0.56218(19) 0.0452(6) Uani 1 1 d . . . . .
H6A H 0.0391 0.8579 0.5167 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.0605 0.9670 0.5743 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.0830 0.8444 0.6119 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.08807(14) 0.91060(19) 0.37261(16) 0.0500(7) Uani 1 1 d . . . . .
H10A H 0.1046 0.8831 0.3266 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.0700 0.9871 0.3602 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.0517 0.8608 0.3796 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.24910(16) 0.9507(2) 0.38595(16) 0.0489(6) Uani 1 1 d . . . . .
H9A H 0.2952 0.9183 0.3981 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.2516 1.0322 0.3778 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.2195 0.9164 0.3353 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.41006(13) 0.7598(2) 0.83194(18) 0.0493(6) Uani 1 1 d . . . . .
H29A H 0.3987 0.8156 0.7870 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.4468 0.7892 0.8787 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.3694 0.7445 0.8505 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.47994(14) 0.5278(3) 0.88411(18) 0.0587(8) Uani 1 1 d . . . . .
H30A H 0.4470 0.5142 0.9159 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.5212 0.5634 0.9202 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.4923 0.4561 0.8633 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.50268(16) 0.6584(3) 0.7322(2) 0.0675(9) Uani 1 1 d . . . . .
H31A H 0.5182 0.5882 0.7125 0.101 Uiso 1 1 calc GR . . . .
H31B H 0.5422 0.6984 0.7682 0.101 Uiso 1 1 calc GR . . . .
H31C H 0.4804 0.7059 0.6843 0.101 Uiso 1 1 calc GR . . . .


_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 Cr1 2.6252(4) . ?
Fe1 P5 2.2936(5) . ?
Fe1 P2 2.2885(5) . ?
Fe1 P4 2.2822(5) . ?
Fe1 P3 2.2820(5) . ?
Fe1 C2 2.1501(18) . ?
Fe1 C3 2.1538(18) . ?
Fe1 C1 2.1127(18) . ?
Fe1 C5 2.1037(18) . ?
Fe1 C4 2.1209(18) . ?
Cr1 P5 2.3053(5) . ?
Cr1 P2 2.2969(5) . ?
Cr1 P4 2.3744(5) . ?
Cr1 P1 2.5066(5) . ?
Cr1 P3 2.3776(5) . ?
Cr1 C11 2.2633(17) . ?
Cr1 C14 2.2247(17) . ?
Cr1 C15 2.2896(16) . ?
Cr1 C13 2.2297(17) . ?
Cr1 C12 2.1886(17) . ?
P5 P4 2.6258(7) . ?
P5 P1 2.1549(6) . ?
P2 P1 2.1558(7) . ?
P2 P3 2.6328(7) . ?
P4 P3 2.1040(7) . ?
P1 C28 1.8574(19) . ?
Si1 C28 1.878(2) . ?
Si1 C29 1.856(2) . ?
Si1 C30 1.865(3) . ?
Si1 C31 1.851(3) . ?
C11 C15 1.452(2) . ?
C11 C12 1.435(2) . ?
C11 C16 1.542(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.429(2) . ?
C14 C13 1.409(2) . ?
C15 C24 1.549(2) . ?
C2 C3 1.418(3) . ?
C2 C1 1.433(3) . ?
C2 C7 1.487(3) . ?
C13 C12 1.415(3) . ?
C13 C20 1.526(2) . ?
C12 H12 0.9300 . ?
C16 C18 1.538(3) . ?
C16 C17 1.543(3) . ?
C16 C19 1.535(3) . ?
C3 C4 1.424(3) . ?
C3 C8 1.494(3) . ?
C1 C5 1.414(3) . ?
C1 C6 1.501(3) . ?
C24 C25 1.547(2) . ?
C24 C27 1.526(3) . ?
C24 C26 1.537(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 C23 1.525(3) . ?
C20 C21 1.524(3) . ?
C20 C22 1.541(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 C4 1.424(3) . ?
C5 C10 1.504(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 C9 1.498(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
P5 Fe1 Cr1 55.401(13) . . ?
P2 Fe1 Cr1 55.225(14) . . ?
P2 Fe1 P5 90.227(18) . . ?
P4 Fe1 Cr1 57.364(14) . . ?
P4 Fe1 P5 70.040(18) . . ?
P4 Fe1 P2 108.277(19) . . ?
P3 Fe1 Cr1 57.450(14) . . ?
P3 Fe1 P5 108.368(19) . . ?
P3 Fe1 P2 70.345(19) . . ?
P3 Fe1 P4 54.902(19) . . ?
C2 Fe1 Cr1 142.42(5) . . ?
C2 Fe1 P5 90.67(5) . . ?
C2 Fe1 P2 116.78(5) . . ?
C2 Fe1 P4 130.89(5) . . ?
C2 Fe1 P3 160.04(5) . . ?
C2 Fe1 C3 38.47(7) . . ?
C3 Fe1 Cr1 143.26(5) . . ?
C3 Fe1 P5 120.01(5) . . ?
C3 Fe1 P2 90.42(5) . . ?
C3 Fe1 P4 159.31(5) . . ?
C3 Fe1 P3 127.91(6) . . ?
C1 Fe1 Cr1 145.53(5) . . ?
C1 Fe1 P5 96.50(6) . . ?
C1 Fe1 P2 154.86(5) . . ?
C1 Fe1 P4 96.77(5) . . ?
C1 Fe1 P3 129.09(6) . . ?
C1 Fe1 C2 39.27(7) . . ?
C1 Fe1 C3 65.25(7) . . ?
C1 Fe1 C4 65.77(8) . . ?
C5 Fe1 Cr1 148.46(5) . . ?
C5 Fe1 P5 132.38(6) . . ?
C5 Fe1 P2 136.99(6) . . ?
C5 Fe1 P4 94.29(5) . . ?
C5 Fe1 P3 96.17(6) . . ?
C5 Fe1 C2 65.61(7) . . ?
C5 Fe1 C3 65.42(7) . . ?
C5 Fe1 C1 39.19(8) . . ?
C5 Fe1 C4 39.40(8) . . ?
C4 Fe1 Cr1 146.69(6) . . ?
C4 Fe1 P5 155.93(6) . . ?
C4 Fe1 P2 99.72(6) . . ?
C4 Fe1 P4 125.84(6) . . ?
C4 Fe1 P3 95.64(6) . . ?
C4 Fe1 C2 65.27(7) . . ?
C4 Fe1 C3 38.90(7) . . ?
P5 Cr1 Fe1 54.981(13) . . ?
P5 Cr1 P4 68.247(18) . . ?
P5 Cr1 P1 53.009(17) . . ?
P5 Cr1 P3 104.795(19) . . ?
P2 Cr1 Fe1 54.925(14) . . ?
P2 Cr1 P5 89.725(19) . . ?
P2 Cr1 P4 104.916(19) . . ?
P2 Cr1 P1 53.115(18) . . ?
P2 Cr1 P3 68.534(18) . . ?
P4 Cr1 Fe1 54.037(13) . . ?
P4 Cr1 P1 113.875(19) . . ?
P4 Cr1 P3 52.561(18) . . ?
P1 Cr1 Fe1 67.910(14) . . ?
P3 Cr1 Fe1 54.002(14) . . ?
P3 Cr1 P1 114.116(19) . . ?
C11 Cr1 Fe1 149.63(5) . . ?
C11 Cr1 P5 98.52(5) . . ?
C11 Cr1 P2 149.48(5) . . ?
C11 Cr1 P4 105.44(5) . . ?
C11 Cr1 P1 110.18(5) . . ?
C11 Cr1 P3 135.55(5) . . ?
C11 Cr1 C15 37.18(6) . . ?
C14 Cr1 Fe1 138.58(5) . . ?
C14 Cr1 P5 157.03(5) . . ?
C14 Cr1 P2 113.24(5) . . ?
C14 Cr1 P4 103.74(5) . . ?
C14 Cr1 P1 142.05(5) . . ?
C14 Cr1 P3 84.58(5) . . ?
C14 Cr1 C11 61.91(6) . . ?
C14 Cr1 C15 36.88(6) . . ?
C14 Cr1 C13 36.87(6) . . ?
C15 Cr1 Fe1 139.21(4) . . ?
C15 Cr1 P5 120.18(5) . . ?
C15 Cr1 P2 149.97(5) . . ?
C15 Cr1 P4 85.66(4) . . ?
C15 Cr1 P1 147.24(5) . . ?
C15 Cr1 P3 98.64(5) . . ?
C13 Cr1 Fe1 147.23(5) . . ?
C13 Cr1 P5 146.98(5) . . ?
C13 Cr1 P2 94.58(5) . . ?
C13 Cr1 P4 140.57(5) . . ?
C13 Cr1 P1 105.28(5) . . ?
C13 Cr1 P3 107.24(5) . . ?
C13 Cr1 C11 63.11(6) . . ?
C13 Cr1 C15 62.37(6) . . ?
C12 Cr1 Fe1 157.59(5) . . ?
C12 Cr1 P5 111.51(5) . . ?
C12 Cr1 P2 112.23(5) . . ?
C12 Cr1 P4 142.85(5) . . ?
C12 Cr1 P1 89.69(5) . . ?
C12 Cr1 P3 143.66(5) . . ?
C12 Cr1 C11 37.56(6) . . ?
C12 Cr1 C14 61.17(6) . . ?
C12 Cr1 C15 61.77(6) . . ?
C12 Cr1 C13 37.33(7) . . ?
Fe1 P5 Cr1 69.617(16) . . ?
Fe1 P5 P4 54.777(15) . . ?
Cr1 P5 P4 57.126(16) . . ?
P1 P5 Fe1 80.22(2) . . ?
P1 P5 Cr1 68.292(19) . . ?
P1 P5 P4 117.36(2) . . ?
Fe1 P2 Cr1 69.850(16) . . ?
Fe1 P2 P3 54.711(16) . . ?
Cr1 P2 P3 57.184(16) . . ?
P1 P2 Fe1 80.32(2) . . ?
P1 P2 Cr1 68.434(19) . . ?
P1 P2 P3 117.41(2) . . ?
Fe1 P4 Cr1 68.599(15) . . ?
Fe1 P4 P5 55.184(15) . . ?
Cr1 P4 P5 54.627(15) . . ?
P3 P4 Fe1 62.544(19) . . ?
P3 P4 Cr1 63.795(19) . . ?
P3 P4 P5 102.78(2) . . ?
P5 P1 Cr1 58.699(17) . . ?
P5 P1 P2 97.72(2) . . ?
P2 P1 Cr1 58.451(18) . . ?
C28 P1 Cr1 117.97(6) . . ?
C28 P1 P5 125.15(7) . . ?
C28 P1 P2 128.44(7) . . ?
Fe1 P3 Cr1 68.548(16) . . ?
Fe1 P3 P2 54.944(16) . . ?
Cr1 P3 P2 54.283(15) . . ?
P4 P3 Fe1 62.554(19) . . ?
P4 P3 Cr1 63.643(19) . . ?
P4 P3 P2 102.31(2) . . ?
C29 Si1 C28 109.99(10) . . ?
C29 Si1 C30 109.78(14) . . ?
C30 Si1 C28 106.85(12) . . ?
C31 Si1 C28 109.48(13) . . ?
C31 Si1 C29 109.77(15) . . ?
C31 Si1 C30 110.93(16) . . ?
C15 C11 Cr1 72.39(9) . . ?
C15 C11 C16 132.62(15) . . ?
C12 C11 Cr1 68.40(9) . . ?
C12 C11 C15 105.68(15) . . ?
C12 C11 C16 120.49(15) . . ?
C16 C11 Cr1 132.63(12) . . ?
Cr1 C14 H14 121.3 . . ?
C15 C14 Cr1 74.03(10) . . ?
C15 C14 H14 124.4 . . ?
C13 C14 Cr1 71.76(10) . . ?
C13 C14 H14 124.4 . . ?
C13 C14 C15 111.13(15) . . ?
C11 C15 Cr1 70.42(9) . . ?
C11 C15 C24 133.45(16) . . ?
C14 C15 Cr1 69.09(9) . . ?
C14 C15 C11 106.51(14) . . ?
C14 C15 C24 118.06(15) . . ?
C24 C15 Cr1 136.93(11) . . ?
C3 C2 Fe1 70.91(10) . . ?
C3 C2 C1 107.59(17) . . ?
C3 C2 C7 125.92(18) . . ?
C1 C2 Fe1 68.95(10) . . ?
C1 C2 C7 126.18(18) . . ?
C7 C2 Fe1 130.43(13) . . ?
C14 C13 Cr1 71.37(10) . . ?
C14 C13 C12 105.41(15) . . ?
C14 C13 C20 125.15(16) . . ?
C12 C13 Cr1 69.76(10) . . ?
C12 C13 C20 127.61(16) . . ?
C20 C13 Cr1 135.09(13) . . ?
Cr1 C12 H12 120.2 . . ?
C11 C12 Cr1 74.05(10) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Cr1 72.91(10) . . ?
C13 C12 C11 111.22(15) . . ?
C13 C12 H12 124.4 . . ?
C11 C16 C17 108.58(15) . . ?
C18 C16 C11 115.44(15) . . ?
C18 C16 C17 109.32(15) . . ?
C19 C16 C11 110.43(15) . . ?
C19 C16 C18 106.24(16) . . ?
C19 C16 C17 106.45(16) . . ?
C2 C3 Fe1 70.63(10) . . ?
C2 C3 C4 108.33(16) . . ?
C2 C3 C8 125.21(19) . . ?
C4 C3 Fe1 69.30(10) . . ?
C4 C3 C8 126.2(2) . . ?
C8 C3 Fe1 130.22(14) . . ?
C2 C1 Fe1 71.77(10) . . ?
C2 C1 C6 124.5(2) . . ?
C5 C1 Fe1 70.06(11) . . ?
C5 C1 C2 108.10(17) . . ?
C5 C1 C6 127.1(2) . . ?
C6 C1 Fe1 128.37(13) . . ?
C25 C24 C15 106.00(14) . . ?
C27 C24 C15 116.35(15) . . ?
C27 C24 C25 109.27(15) . . ?
C27 C24 C26 106.58(15) . . ?
C26 C24 C15 111.81(15) . . ?
C26 C24 C25 106.40(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C28 Si1 113.67(10) . . ?
P1 C28 H28A 108.8 . . ?
P1 C28 H28B 108.8 . . ?
Si1 C28 H28A 108.8 . . ?
Si1 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C13 C20 C22 106.12(15) . . ?
C23 C20 C13 111.16(15) . . ?
C23 C20 C22 108.57(17) . . ?
C21 C20 C13 112.35(16) . . ?
C21 C20 C23 109.70(17) . . ?
C21 C20 C22 108.80(17) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C5 Fe1 70.75(10) . . ?
C1 C5 C4 108.17(16) . . ?
C1 C5 C10 125.9(2) . . ?
C4 C5 Fe1 70.95(11) . . ?
C4 C5 C10 125.9(2) . . ?
C10 C5 Fe1 125.76(14) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 Fe1 71.80(10) . . ?
C3 C4 C5 107.80(17) . . ?
C3 C4 C9 125.9(2) . . ?
C5 C4 Fe1 69.65(10) . . ?
C5 C4 C9 126.1(2) . . ?
C9 C4 Fe1 128.12(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-10 2 6 0.0649 -10.2549 1.5867 5.6722 -0.1350 0.1274 0.9826
-4 -7 3 0.0476 -4.1751 -6.8612 3.2161 -0.7253 0.6879 0.0253
10 -2 -6 0.0682 10.2370 -1.6492 -5.6544 0.1290 -0.1217 -0.9842
4 7 -3 0.0557 3.8421 6.9640 -3.0381 0.7255 -0.6881 0.0091
-9 -1 10 0.0633 -8.9299 -0.8587 9.6986 -0.5981 0.0783 0.7976
-2 -5 9 0.0443 -2.2560 -5.2101 9.3610 -0.9911 0.1302 0.0278
10 -2 -7 0.0588 9.8899 -1.6202 -7.1825 0.2299 -0.0299 -0.9728
3 5 -10 0.0462 2.9216 4.9834 -9.6815 0.9868 -0.1296 -0.0974
-9 3 7 0.0746 -9.3745 2.7391 7.0405 -0.1340 -0.0924 0.9867
0 -1 12 0.0307 -0.1758 -0.5004 12.4313 -0.8161 -0.5613 0.1375
8 -3 4 0.0662 8.0379 -2.7965 3.9487 -0.5456 -0.3751 -0.7494
2 0 -13 0.0187 2.3382 -0.1832 -12.9000 0.7706 0.5300 -0.3539

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499121'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H55 Co Fe P5 Si, F6 P'
_chemical_formula_sum            'C31 H55 Co F6 Fe P6 Si'
_chemical_formula_weight         870.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe1 Co1 P6 F6 Si1 C31 H55'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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                   14.95450(10)
_cell_length_b                   16.85390(10)
_cell_length_c                   15.73810(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0160(10)
_cell_angle_gamma                90
_cell_volume                     3927.90(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55166
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.5817
_cell_measurement_theta_min      2.9817
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.314
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2965
_exptl_crystal_size_mid          0.2452
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            129446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.820
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00  -27.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  125.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00    8.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   98.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814 -125.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00  108.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   37.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   69.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   65.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   69.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   68.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   64.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  113.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega  123.00  156.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   84.00  114.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega  127.00  156.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   95.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega  125.00  152.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   53.00  123.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   30.00   62.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   29.00   69.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   66.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega  -67.00   35.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   37.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 21 omega  -98.00   -2.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  125.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 22 omega   11.00  115.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 23 omega    7.00  120.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 24 omega   11.00  115.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 25 omega   76.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 26 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 27 omega   32.00  121.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 28 omega   76.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 29 omega   23.00  109.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
 30 omega   79.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 31 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 32 omega   23.00  109.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 33 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 34 omega   79.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 35 omega  -71.00   33.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 36 omega -120.00   -7.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 37 omega -117.00  -15.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -37.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 38 omega    7.00  120.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 39 omega    7.00  120.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       41.0814   77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 40 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 41 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 42 omega   79.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 43 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 44 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 45 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 46 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 47 omega   32.00   77.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 48 omega   32.00  121.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 49 omega   28.00  141.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 50 omega -115.00  -11.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 51 omega -117.00  -15.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -37.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 52 omega -120.00   -7.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
 53 omega -115.00  -11.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 54 omega -115.00  -11.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 55 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 56 omega   74.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   74.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 57 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 58 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 59 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 60 omega   29.00   69.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 61 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 62 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 63 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 64 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 65 omega -117.00  -15.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -37.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 66 omega -118.00   -8.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -74.0000 -128.0000 110

#__ type_ start__ end____ width___ exp.time_
 67 omega -115.00  -11.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 68 omega -117.00  -15.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -37.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 69 omega -115.00  -11.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 70 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 71 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 72 omega   77.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 73 omega   32.00  121.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 74 omega   73.00  158.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 75 omega   73.00  155.00   1.0000   18.6600
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005883000
_diffrn_orient_matrix_UB_12      -0.0323005000
_diffrn_orient_matrix_UB_13      -0.0916691000
_diffrn_orient_matrix_UB_21      -0.0636586000
_diffrn_orient_matrix_UB_22      0.0677305000
_diffrn_orient_matrix_UB_23      -0.0354451000
_diffrn_orient_matrix_UB_31      0.0822422000
_diffrn_orient_matrix_UB_32      0.0522199000
_diffrn_orient_matrix_UB_33      -0.0106967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7215
_reflns_number_total             7934
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.083
_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)+(0.0458P)²+0.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0659
_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 Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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
C1 C 0.09587(10) 0.24804(8) 0.27772(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.02171(10) 0.23619(8) 0.21141(9) 0.0179(3) Uani 1 1 d . . . . .
H2 H -0.0126 0.2777 0.1819 0.022 Uiso 1 1 calc R . . . .
C3 C 0.00571(10) 0.15324(8) 0.19511(9) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.07602(10) 0.11158(8) 0.25226(9) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.12920(10) 0.17154(9) 0.30134(8) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.1796 0.1611 0.3436 0.023 Uiso 1 1 calc R . . . .
C6 C 0.12313(10) 0.32570(9) 0.32264(9) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.22264(12) 0.32677(10) 0.36067(10) 0.0287(3) Uani 1 1 d . . . . .
H7A H 0.2352 0.2825 0.4009 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.2367 0.3769 0.3911 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.2600 0.3216 0.3145 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.06588(14) 0.33140(11) 0.39655(12) 0.0346(4) Uani 1 1 d . . . . .
H8A H 0.0016 0.3308 0.3731 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.0802 0.3809 0.4283 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.0794 0.2861 0.4353 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.10156(12) 0.39668(9) 0.26247(11) 0.0277(3) Uani 1 1 d . . . . .
H9A H 0.1360 0.3923 0.2141 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.1181 0.4459 0.2939 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.0368 0.3972 0.2410 0.042 Uiso 1 1 calc GR . . . .
C10 C -0.13303(12) 0.19688(10) 0.09782(11) 0.0290(3) Uani 1 1 d . . . . .
H10A H -0.1533 0.2284 0.1439 0.043 Uiso 1 1 calc GR . . . .
H10B H -0.1856 0.1785 0.0586 0.043 Uiso 1 1 calc GR . . . .
H10C H -0.0947 0.2296 0.0663 0.043 Uiso 1 1 calc GR . . . .
C11 C -0.07892(11) 0.12483(9) 0.13666(9) 0.0228(3) Uani 1 1 d . . . . .
C12 C -0.14039(12) 0.08039(11) 0.19132(11) 0.0312(4) Uani 1 1 d . . . . .
H12A H -0.1470 0.1118 0.2425 0.047 Uiso 1 1 calc GR . . . .
H12B H -0.1135 0.0289 0.2087 0.047 Uiso 1 1 calc GR . . . .
H12C H -0.1999 0.0722 0.1576 0.047 Uiso 1 1 calc GR . . . .
C13 C -0.05950(12) 0.07392(10) 0.06021(10) 0.0290(3) Uani 1 1 d . . . . .
H13A H -0.1166 0.0552 0.0284 0.043 Uiso 1 1 calc GR . . . .
H13B H -0.0222 0.0283 0.0813 0.043 Uiso 1 1 calc GR . . . .
H13C H -0.0273 0.1059 0.0222 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.03849(13) 0.01332(10) 0.35655(11) 0.0319(4) Uani 1 1 d . . . . .
H14A H 0.0478 -0.0407 0.3790 0.048 Uiso 1 1 calc GR . . . .
H14B H -0.0260 0.0220 0.3377 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.0602 0.0516 0.4017 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.06098(13) -0.03904(9) 0.21194(11) 0.0319(4) Uani 1 1 d . . . . .
H15A H 0.0917 -0.0307 0.1616 0.048 Uiso 1 1 calc GR . . . .
H15B H -0.0045 -0.0354 0.1950 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.0763 -0.0917 0.2361 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.09135(12) 0.02453(9) 0.27949(10) 0.0254(3) Uani 1 1 d . . . . .
C17 C 0.19184(13) 0.00886(10) 0.31111(11) 0.0318(4) Uani 1 1 d . . . . .
H17A H 0.2273 0.0189 0.2643 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.1999 -0.0464 0.3298 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.2124 0.0442 0.3593 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.08431(11) 0.34374(9) 0.01219(10) 0.0260(3) Uani 1 1 d . . . . .
H18A H 0.1343 0.3827 0.0169 0.031 Uiso 1 1 calc R . . . .
H18B H 0.0443 0.3594 0.0545 0.031 Uiso 1 1 calc R . . . .
C19 C 0.09533(14) 0.35133(13) -0.18056(11) 0.0407(4) Uani 1 1 d . . . . .
H19A H 0.0627 0.3661 -0.2367 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.1197 0.2976 -0.1835 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.1450 0.3887 -0.1645 0.061 Uiso 1 1 calc GR . . . .
C20 C -0.06881(15) 0.27389(13) -0.11832(13) 0.0443(5) Uani 1 1 d . . . . .
H20A H -0.1124 0.2793 -0.0776 0.066 Uiso 1 1 calc GR . . . .
H20B H -0.0388 0.2222 -0.1103 0.066 Uiso 1 1 calc GR . . . .
H20C H -0.1004 0.2779 -0.1771 0.066 Uiso 1 1 calc GR . . . .
C21 C -0.04104(14) 0.45193(12) -0.10314(13) 0.0402(4) Uani 1 1 d . . . . .
H21A H 0.0040 0.4945 -0.0964 0.060 Uiso 1 1 calc GR . . . .
H21B H -0.0782 0.4550 -0.0566 0.060 Uiso 1 1 calc GR . . . .
H21C H -0.0796 0.4578 -0.1584 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.33013(11) 0.20728(10) -0.09206(9) 0.0237(3) Uani 1 1 d . . . . .
C23 C 0.35471(11) 0.13179(9) -0.05461(10) 0.0229(3) Uani 1 1 d . . . . .
C24 C 0.40932(10) 0.14496(9) 0.02607(10) 0.0219(3) Uani 1 1 d . . . . .
C25 C 0.41651(10) 0.22877(9) 0.03927(9) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.36625(11) 0.26741(9) -0.03287(9) 0.0233(3) Uani 1 1 d . . . . .
C27 C 0.28723(13) 0.21879(12) -0.18279(10) 0.0340(4) Uani 1 1 d . . . . .
H27A H 0.3316 0.2078 -0.2216 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.2660 0.2736 -0.1908 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.2360 0.1824 -0.1955 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.33398(13) 0.05332(10) -0.09735(11) 0.0325(4) Uani 1 1 d . . . . .
H28A H 0.2777 0.0573 -0.1373 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.3273 0.0130 -0.0538 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.3834 0.0383 -0.1289 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.45713(12) 0.08233(10) 0.08217(11) 0.0311(3) Uani 1 1 d . . . . .
H29A H 0.5179 0.0747 0.0670 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.4234 0.0324 0.0740 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.4615 0.0988 0.1423 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.47318(12) 0.26905(10) 0.11271(11) 0.0295(3) Uani 1 1 d . . . . .
H30A H 0.4750 0.2363 0.1644 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.4470 0.3209 0.1228 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.5346 0.2762 0.0990 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.35857(13) 0.35516(10) -0.04600(12) 0.0328(4) Uani 1 1 d . . . . .
H31A H 0.4144 0.3755 -0.0640 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.3487 0.3807 0.0078 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.3076 0.3668 -0.0904 0.049 Uiso 1 1 calc GR . . . .
F1 F 0.76546(11) 0.36943(8) 0.00279(8) 0.0578(3) Uani 1 1 d . . . . .
F2 F 0.80042(10) 0.49486(7) 0.04732(9) 0.0560(3) Uani 1 1 d . . . . .
F3 F 0.66038(10) 0.44673(9) 0.05117(10) 0.0653(4) Uani 1 1 d . . . . .
F4 F 0.75296(13) 0.46739(10) 0.17406(9) 0.0726(5) Uani 1 1 d . . . . .
F5 F 0.71899(10) 0.34154(8) 0.12914(8) 0.0525(3) Uani 1 1 d . . . . .
F6 F 0.85885(10) 0.39013(8) 0.12602(11) 0.0628(4) Uani 1 1 d . . . . .
Si1 Si 0.01700(3) 0.35437(3) -0.09922(3) 0.02684(10) Uani 1 1 d . . . . .
P1 P 0.13300(2) 0.24745(2) 0.04485(2) 0.01866(8) Uani 1 1 d . . . . .
P2 P 0.25538(3) 0.27444(2) 0.14421(2) 0.01991(8) Uani 1 1 d . . . . .
P3 P 0.28582(3) 0.15437(2) 0.17119(2) 0.02067(8) Uani 1 1 d . . . . .
P4 P 0.18019(3) 0.09109(2) 0.07743(2) 0.02092(8) Uani 1 1 d . . . . .
P5 P 0.14273(3) 0.15523(2) -0.04397(2) 0.02225(8) Uani 1 1 d . . . . .
P6 P 0.75918(4) 0.41841(3) 0.08878(3) 0.03580(11) Uani 1 1 d . . . . .
Fe1 Fe 0.28023(2) 0.19360(2) 0.02695(2) 0.01690(6) Uani 1 1 d . . . . .
Co1 Co 0.13526(2) 0.18836(2) 0.16924(2) 0.01583(6) 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 1.4268(19) . ?
C1 C5 1.413(2) . ?
C1 C6 1.5162(19) . ?
C1 Co1 2.1340(13) . ?
C2 C3 1.435(2) . ?
C2 Co1 2.0708(14) . ?
C3 C4 1.464(2) . ?
C3 C11 1.534(2) . ?
C3 Co1 2.1189(15) . ?
C4 C5 1.442(2) . ?
C4 C16 1.537(2) . ?
C4 Co1 2.1188(14) . ?
C5 Co1 2.1127(13) . ?
C6 C7 1.525(2) . ?
C6 C8 1.540(2) . ?
C6 C9 1.532(2) . ?
C10 C11 1.538(2) . ?
C11 C12 1.538(2) . ?
C11 C13 1.538(2) . ?
C14 C16 1.549(2) . ?
C15 C16 1.533(2) . ?
C16 C17 1.539(2) . ?
C18 Si1 1.9046(15) . ?
C18 P1 1.8233(15) . ?
C19 Si1 1.852(2) . ?
C20 Si1 1.862(2) . ?
C21 Si1 1.8564(19) . ?
C22 C23 1.429(2) . ?
C22 C26 1.430(2) . ?
C22 C27 1.494(2) . ?
C22 Fe1 2.1231(15) . ?
C23 C24 1.428(2) . ?
C23 C28 1.496(2) . ?
C23 Fe1 2.0910(15) . ?
C24 C25 1.430(2) . ?
C24 C29 1.493(2) . ?
C24 Fe1 2.0991(15) . ?
C25 C26 1.428(2) . ?
C25 C30 1.497(2) . ?
C25 Fe1 2.1053(15) . ?
C26 C31 1.495(2) . ?
C26 Fe1 2.1039(15) . ?
F1 P6 1.5991(13) . ?
F2 P6 1.6056(13) . ?
F3 P6 1.5866(15) . ?
F4 P6 1.5894(14) . ?
F5 P6 1.5969(13) . ?
F6 P6 1.5964(14) . ?
P1 P2 2.2811(5) . ?
P1 P5 2.1089(5) . ?
P1 Fe1 2.4339(4) . ?
P1 Co1 2.1924(4) . ?
P2 P3 2.1045(5) . ?
P2 Fe1 2.3647(4) . ?
P2 Co1 2.3842(4) . ?
P3 P4 2.2715(5) . ?
P3 Fe1 2.3547(4) . ?
P3 Co1 2.3193(4) . ?
P4 P5 2.1986(5) . ?
P4 Fe1 2.4871(4) . ?
P4 Co1 2.3447(4) . ?
P5 Fe1 2.2918(4) . ?

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 C6 126.36(13) . . ?
C2 C1 Co1 67.79(8) . . ?
C5 C1 C2 105.92(12) . . ?
C5 C1 C6 127.08(13) . . ?
C5 C1 Co1 69.75(8) . . ?
C6 C1 Co1 133.92(10) . . ?
C1 C2 C3 111.11(12) . . ?
C1 C2 Co1 72.57(8) . . ?
C3 C2 Co1 71.78(8) . . ?
C2 C3 C4 105.65(12) . . ?
C2 C3 C11 120.95(13) . . ?
C2 C3 Co1 68.17(8) . . ?
C4 C3 C11 132.89(13) . . ?
C4 C3 Co1 69.79(8) . . ?
C11 C3 Co1 132.22(10) . . ?
C3 C4 C16 134.08(13) . . ?
C3 C4 Co1 69.79(8) . . ?
C5 C4 C3 106.74(12) . . ?
C5 C4 C16 118.04(13) . . ?
C5 C4 Co1 69.85(8) . . ?
C16 C4 Co1 134.12(11) . . ?
C1 C5 C4 110.52(13) . . ?
C1 C5 Co1 71.38(8) . . ?
C4 C5 Co1 70.31(8) . . ?
C1 C6 C7 112.18(13) . . ?
C1 C6 C8 105.32(12) . . ?
C1 C6 C9 111.48(12) . . ?
C7 C6 C8 108.52(13) . . ?
C7 C6 C9 110.08(13) . . ?
C9 C6 C8 109.08(14) . . ?
C3 C11 C10 109.66(12) . . ?
C3 C11 C12 108.90(12) . . ?
C3 C11 C13 114.41(13) . . ?
C10 C11 C12 106.52(14) . . ?
C10 C11 C13 106.02(13) . . ?
C13 C11 C12 111.01(13) . . ?
C4 C16 C14 105.20(12) . . ?
C4 C16 C17 110.79(13) . . ?
C15 C16 C4 117.11(13) . . ?
C15 C16 C14 108.89(14) . . ?
C15 C16 C17 106.61(13) . . ?
C17 C16 C14 107.94(14) . . ?
P1 C18 Si1 118.83(9) . . ?
C23 C22 C26 108.08(13) . . ?
C23 C22 C27 124.14(15) . . ?
C23 C22 Fe1 68.97(8) . . ?
C26 C22 C27 127.10(15) . . ?
C26 C22 Fe1 69.50(8) . . ?
C27 C22 Fe1 134.45(12) . . ?
C22 C23 C28 125.20(14) . . ?
C22 C23 Fe1 71.40(9) . . ?
C24 C23 C22 108.10(13) . . ?
C24 C23 C28 126.44(15) . . ?
C24 C23 Fe1 70.38(8) . . ?
C28 C23 Fe1 128.43(12) . . ?
C23 C24 C25 107.75(13) . . ?
C23 C24 C29 125.68(14) . . ?
C23 C24 Fe1 69.76(9) . . ?
C25 C24 C29 126.34(14) . . ?
C25 C24 Fe1 70.35(8) . . ?
C29 C24 Fe1 129.60(11) . . ?
C24 C25 C30 125.67(14) . . ?
C24 C25 Fe1 69.89(9) . . ?
C26 C25 C24 108.33(13) . . ?
C26 C25 C30 125.83(14) . . ?
C26 C25 Fe1 70.11(9) . . ?
C30 C25 Fe1 129.44(11) . . ?
C22 C26 C31 126.57(14) . . ?
C22 C26 Fe1 70.95(9) . . ?
C25 C26 C22 107.68(13) . . ?
C25 C26 C31 125.63(14) . . ?
C25 C26 Fe1 70.22(8) . . ?
C31 C26 Fe1 127.35(12) . . ?
C19 Si1 C18 109.24(8) . . ?
C19 Si1 C20 110.87(10) . . ?
C19 Si1 C21 109.83(10) . . ?
C20 Si1 C18 110.11(8) . . ?
C21 Si1 C18 107.37(8) . . ?
C21 Si1 C20 109.35(10) . . ?
C18 P1 P2 105.45(5) . . ?
C18 P1 P5 122.07(5) . . ?
C18 P1 Fe1 129.16(6) . . ?
C18 P1 Co1 127.73(5) . . ?
P2 P1 Fe1 60.098(13) . . ?
P5 P1 P2 118.59(2) . . ?
P5 P1 Fe1 60.090(15) . . ?
P5 P1 Co1 105.259(19) . . ?
Co1 P1 P2 64.376(14) . . ?
Co1 P1 Fe1 91.860(15) . . ?
P1 P2 Fe1 63.156(14) . . ?
P1 P2 Co1 56.007(13) . . ?
P3 P2 P1 94.402(19) . . ?
P3 P2 Fe1 63.273(14) . . ?
P3 P2 Co1 61.851(15) . . ?
Fe1 P2 Co1 88.986(14) . . ?
P2 P3 P4 102.07(2) . . ?
P2 P3 Fe1 63.761(14) . . ?
P2 P3 Co1 65.011(15) . . ?
P4 P3 Fe1 65.012(14) . . ?
P4 P3 Co1 61.413(14) . . ?
Co1 P3 Fe1 90.802(15) . . ?
P3 P4 Fe1 59.109(13) . . ?
P3 P4 Co1 60.298(14) . . ?
P5 P4 P3 113.80(2) . . ?
P5 P4 Fe1 58.173(14) . . ?
P5 P4 Co1 97.559(18) . . ?
Co1 P4 Fe1 87.020(14) . . ?
P1 P5 P4 79.579(18) . . ?
P1 P5 Fe1 67.005(15) . . ?
P4 P5 Fe1 67.228(15) . . ?
F1 P6 F2 89.95(8) . . ?
F3 P6 F1 90.07(9) . . ?
F3 P6 F2 89.86(8) . . ?
F3 P6 F4 89.86(10) . . ?
F3 P6 F5 90.56(8) . . ?
F3 P6 F6 179.60(10) . . ?
F4 P6 F1 179.79(9) . . ?
F4 P6 F2 89.85(9) . . ?
F4 P6 F5 90.91(8) . . ?
F4 P6 F6 90.38(9) . . ?
F5 P6 F1 89.29(8) . . ?
F5 P6 F2 179.13(8) . . ?
F6 P6 F1 89.69(9) . . ?
F6 P6 F2 89.83(8) . . ?
F6 P6 F5 89.75(8) . . ?
C22 Fe1 P1 119.77(5) . . ?
C22 Fe1 P2 137.62(5) . . ?
C22 Fe1 P3 155.69(5) . . ?
C22 Fe1 P4 131.17(4) . . ?
C22 Fe1 P5 90.17(5) . . ?
C23 Fe1 C22 39.62(6) . . ?
C23 Fe1 C24 39.85(6) . . ?
C23 Fe1 C25 66.75(6) . . ?
C23 Fe1 C26 66.96(6) . . ?
C23 Fe1 P1 145.56(5) . . ?
C23 Fe1 P2 157.12(5) . . ?
C23 Fe1 P3 120.10(5) . . ?
C23 Fe1 P4 104.22(4) . . ?
C23 Fe1 P5 94.53(4) . . ?
C24 Fe1 C22 66.42(6) . . ?
C24 Fe1 C25 39.76(6) . . ?
C24 Fe1 C26 66.91(6) . . ?
C24 Fe1 P1 173.72(4) . . ?
C24 Fe1 P2 118.35(4) . . ?
C24 Fe1 P3 89.29(4) . . ?
C24 Fe1 P4 108.99(4) . . ?
C24 Fe1 P5 130.55(4) . . ?
C25 Fe1 C22 66.16(6) . . ?
C25 Fe1 P1 139.82(4) . . ?
C25 Fe1 P2 91.22(4) . . ?
C25 Fe1 P3 94.96(4) . . ?
C25 Fe1 P4 141.62(4) . . ?
C25 Fe1 P5 156.30(4) . . ?
C26 Fe1 C22 39.56(6) . . ?
C26 Fe1 C25 39.67(6) . . ?
C26 Fe1 P1 116.79(5) . . ?
C26 Fe1 P2 100.42(4) . . ?
C26 Fe1 P3 130.97(4) . . ?
C26 Fe1 P4 170.48(4) . . ?
C26 Fe1 P5 120.80(4) . . ?
P1 Fe1 P4 68.153(14) . . ?
P2 Fe1 P1 56.745(13) . . ?
P2 Fe1 P4 89.082(14) . . ?
P3 Fe1 P1 84.500(14) . . ?
P3 Fe1 P2 52.966(13) . . ?
P3 Fe1 P4 55.878(13) . . ?
P5 Fe1 P1 52.905(13) . . ?
P5 Fe1 P2 108.341(16) . . ?
P5 Fe1 P3 107.402(16) . . ?
P5 Fe1 P4 54.599(14) . . ?
C1 Co1 P1 121.91(4) . . ?
C1 Co1 P2 98.26(4) . . ?
C1 Co1 P3 118.79(4) . . ?
C1 Co1 P4 163.21(4) . . ?
C2 Co1 C1 39.64(5) . . ?
C2 Co1 C3 40.05(5) . . ?
C2 Co1 C4 66.92(5) . . ?
C2 Co1 C5 65.62(5) . . ?
C2 Co1 P1 101.43(4) . . ?
C2 Co1 P2 119.11(4) . . ?
C2 Co1 P3 158.41(4) . . ?
C2 Co1 P4 142.00(4) . . ?
C3 Co1 C1 67.42(5) . . ?
C3 Co1 P1 113.44(4) . . ?
C3 Co1 P2 158.73(4) . . ?
C3 Co1 P3 147.18(4) . . ?
C3 Co1 P4 105.75(4) . . ?
C4 Co1 C1 66.97(5) . . ?
C4 Co1 C3 40.43(5) . . ?
C4 Co1 P1 150.73(4) . . ?
C4 Co1 P2 149.65(4) . . ?
C4 Co1 P3 109.24(4) . . ?
C4 Co1 P4 97.67(4) . . ?
C5 Co1 C1 38.87(5) . . ?
C5 Co1 C3 66.89(5) . . ?
C5 Co1 C4 39.84(5) . . ?
C5 Co1 P1 160.42(4) . . ?
C5 Co1 P2 112.39(4) . . ?
C5 Co1 P3 97.39(4) . . ?
C5 Co1 P4 124.61(4) . . ?
P1 Co1 P2 59.617(14) . . ?
P1 Co1 P3 91.035(15) . . ?
P1 Co1 P4 74.775(15) . . ?
P3 Co1 P2 53.137(14) . . ?
P3 Co1 P4 58.289(14) . . ?
P4 Co1 P2 92.086(15) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 9 5 0.1153 -2.0720 9.3660 5.0609 -0.7652 0.5869 0.2646
8 6 -3 0.1232 8.2018 5.6268 -2.6911 0.0601 -0.0456 0.9971
8 -4 -6 0.1264 7.8151 -3.5363 -6.1778 0.6759 -0.5180 0.5242
0 -10 -4 0.1006 -0.3436 -10.0701 -3.8812 0.6813 -0.5226 -0.5126
-9 -1 5 0.0582 -8.9763 -0.9086 5.0771 -0.4308 0.3299 -0.8400
-9 -2 -3 0.0141 -8.7835 -2.1664 -2.5304 0.3071 0.5021 -0.8084
9 4 -2 0.1121 9.1327 3.6003 -2.1739 0.0776 -0.2605 0.9624
9 -3 -1 0.1201 9.3188 -3.0735 -1.4105 0.2231 -0.7514 0.6210
2 -11 1 0.1090 2.3141 -10.5497 0.8212 0.2641 -0.8910 -0.3694
-9 -2 2 0.0338 -9.4844 -2.2192 2.0756 -0.1130 0.3799 -0.9181
8 6 -2 0.1295 7.8867 6.2616 -2.2809 0.0022 0.0029 1.0000
8 -1 5 0.0877 7.6612 -0.8042 5.0485 -0.4413 -0.7211 0.5341
5 -4 7 0.0954 4.6657 -4.4011 7.2003 -0.5206 -0.8503 0.0769
-8 -1 -4 0.0116 -8.4405 -0.8821 -3.6970 0.3724 0.6086 -0.7007
7 7 -3 0.1312 7.0846 6.9961 -3.4818 0.0890 0.1463 0.9852
-9 -5 1 0.0235 -8.5545 -5.1402 0.7184 0.1052 0.1710 -0.9796
7 -2 6 0.0758 6.7414 -2.1863 6.0073 -0.4840 -0.7902 0.3760

_olex2_submission_special_instructions 'No special instructions were received'
