# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cmh060_mp
_database_code_depnum_ccdc_archive 'CCDC 1448678'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Fe P'
_chemical_formula_sum            'C33 H33 Fe P'
_chemical_formula_weight         516.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H33FeP
_chemical_oxdiff_usercomment     Hexan-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.55009(11)
_cell_length_b                   19.9687(3)
_cell_length_c                   15.16204(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.5613(11)
_cell_angle_gamma                90
_cell_volume                     2587.71(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8870
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.5010
_cell_measurement_theta_min      5.1530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.390
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1665
_exptl_crystal_size_mid          0.1053
_exptl_crystal_size_min          0.1052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16543
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.723
_diffrn_reflns_theta_max         66.723
_diffrn_reflns_theta_min         3.661
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   38.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   57.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   21.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   82.00  113.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   16.00   55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   62.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00   55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   70.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  119.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  134.00  160.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   69.00  155.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 13 omega   65.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  117.00  163.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00  126.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -164.2730 91

#__ type_ start__ end____ width___ exp.time_
 16 omega  -99.00  -18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  125.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 17 omega    8.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 18 omega   66.00  168.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 19 omega   63.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -150.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1117393000
_diffrn_orient_matrix_UB_12      0.0111027000
_diffrn_orient_matrix_UB_13      -0.0766680000
_diffrn_orient_matrix_UB_21      0.1375234000
_diffrn_orient_matrix_UB_22      0.0094647000
_diffrn_orient_matrix_UB_23      0.0666168000
_diffrn_orient_matrix_UB_31      0.0334934000
_diffrn_orient_matrix_UB_32      -0.0757461000
_diffrn_orient_matrix_UB_33      -0.0029464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4275
_reflns_number_total             4548
_reflns_odcompleteness_completeness 98.39
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.075
_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)+(0.0366P)²+2.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.023) H2(0.024) H4(0.02) H11A(0.042) H11B(0.042) H11C(0.042)
 H12A(0.04) H12B(0.04) H12C(0.04) H13A(0.037) H13B(0.037) H13C(0.037)
 H14A(0.036) H14B(0.036) H14C(0.036) H15A(0.037) H15B(0.037) H15C(0.037)
 H17(0.029) H18(0.037) H19(0.038) H20(0.043) H21(0.039) H23(0.027) H24(0.032)
 H25(0.033) H26(0.031) H27(0.026) H29(0.031) H30(0.039) H31(0.041) H32(0.038)
 H33(0.031)
 Fixed X: H1(0.7589) H2(0.6759) H4(0.5543) H11A(0.2543) H11B(0.0778)
 H11C(0.1802) H12A(0.4764) H12B(0.3088) H12C(0.4061) H13A(0.3943) H13B(0.3077)
 H13C(0.4781) H14A(0.1752) H14B(0.1042) H14C(0.2825) H15A(0.0829) H15B(-0.0352)
 H15C(0.1014) H17(0.8911) H18(0.9522) H19(0.8152) H20(0.6145) H21(0.5532)
 H23(0.8747) H24(0.9989) H25(0.9197) H26(0.7161) H27(0.5933) H29(0.3894)
 H30(0.2361) H31(0.1382) H32(0.1995) H33(0.3563)
 Fixed Y: H1(0.7255) H2(0.6006) H4(0.7644) H11A(0.5838) H11B(0.594)
 H11C(0.6556) H12A(0.5064) H12B(0.4789) H12C(0.5146) H13A(0.6015) H13B(0.536)
 H13C(0.5504) H14A(0.7559) H14B(0.6934) H14C(0.7102) H15A(0.7421) H15B(0.7253)
 H15C(0.7761) H17(0.714) H18(0.6568) H19(0.5618) H20(0.5245) H21(0.5804)
 H23(0.5942) H24(0.5476) H25(0.574) H26(0.6493) H27(0.6971) H29(0.8389)
 H30(0.9329) H31(0.9876) H32(0.9484) H33(0.855)
 Fixed Z: H1(0.328) H2(0.2592) H4(0.1062) H11A(0.3834) H11B(0.356)
 H11C(0.3857) H12A(0.2041) H12B(0.2225) H12C(0.2979) H13A(-0.0039) H13B(0.0242)
 H13C(0.0601) H14A(0.0584) H14B(0.0093) H14C(0.0017) H15A(0.2967) H15B(0.219)
 H15C(0.2044) H17(0.4649) H18(0.5932) H19(0.6299) H20(0.5374) H21(0.4083)
 H23(0.1646) H24(0.0464) H25(-0.0966) H26(-0.1206) H27(-0.0027) H29(0.0878)
 H30(0.0701) H31(0.1912) H32(0.3312) H33(0.3503)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41768(3) 0.67499(2) 0.21096(2) 0.01414(10) Uani 1 1 d . . . . .
P1 P 0.47959(6) 0.73125(3) 0.33918(3) 0.02041(13) Uani 1 1 d . . . . .
C1 C 0.6781(2) 0.69196(11) 0.33896(13) 0.0190(4) Uani 1 1 d . . . . .
H1 H 0.7589 0.7255 0.3280 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6473(2) 0.64815(12) 0.25674(12) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.6759 0.6006 0.2592 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6461(2) 0.68223(10) 0.17185(13) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.5743(2) 0.74630(10) 0.16550(13) 0.0170(4) Uani 1 1 d . . . . .
H4 H 0.5543 0.7644 0.1062 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4870(2) 0.77410(10) 0.23555(13) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.2253(2) 0.62462(10) 0.26120(13) 0.0191(4) Uani 1 1 d . . . . .
C7 C 0.3128(2) 0.57994(10) 0.20837(13) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.3146(2) 0.60639(10) 0.12079(13) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.2312(2) 0.66838(10) 0.11945(13) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.1746(2) 0.67964(10) 0.20649(14) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.1804(3) 0.61349(12) 0.35503(14) 0.0277(5) Uani 1 1 d . . . . .
H11A H 0.2543 0.5838 0.3834 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.0778 0.5940 0.3560 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.1802 0.6556 0.3857 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.3823(3) 0.51405(11) 0.23568(15) 0.0268(5) Uani 1 1 d . . . . .
H12A H 0.4764 0.5064 0.2041 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.3088 0.4789 0.2225 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.4061 0.5146 0.2979 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.3795(3) 0.57031(11) 0.04335(14) 0.0244(5) Uani 1 1 d . . . . .
H13A H 0.3943 0.6015 -0.0039 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.3077 0.5360 0.0242 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.4781 0.5504 0.0601 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.1950(3) 0.71076(11) 0.04007(14) 0.0238(5) Uani 1 1 d . . . . .
H14A H 0.1752 0.7559 0.0584 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.1042 0.6934 0.0093 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.2825 0.7102 0.0017 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.0718(2) 0.73581(11) 0.23412(15) 0.0247(5) Uani 1 1 d . . . . .
H15A H 0.0829 0.7421 0.2967 0.037 Uiso 1 1 calc GR . . . .
H15B H -0.0352 0.7253 0.2190 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.1014 0.7761 0.2044 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.7149(2) 0.65381(11) 0.42203(13) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.8349(3) 0.67577(11) 0.47892(15) 0.0239(5) Uani 1 1 d . . . . .
H17 H 0.8911 0.7140 0.4649 0.029 Uiso 1 1 calc R . . . .
C18 C 0.8716(3) 0.64146(12) 0.55600(15) 0.0305(5) Uani 1 1 d . . . . .
H18 H 0.9522 0.6568 0.5932 0.037 Uiso 1 1 calc R . . . .
C19 C 0.7901(3) 0.58485(13) 0.57814(15) 0.0313(5) Uani 1 1 d . . . . .
H19 H 0.8152 0.5618 0.6299 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6706(3) 0.56258(13) 0.52262(16) 0.0358(6) Uani 1 1 d . . . . .
H20 H 0.6145 0.5245 0.5374 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6335(3) 0.59631(13) 0.44529(16) 0.0325(6) Uani 1 1 d . . . . .
H21 H 0.5532 0.5804 0.4083 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7191(2) 0.65078(10) 0.09460(14) 0.0188(4) Uani 1 1 d . . . . .
C23 C 0.8423(2) 0.60555(10) 0.10751(15) 0.0223(5) Uani 1 1 d . . . . .
H23 H 0.8747 0.5942 0.1646 0.027 Uiso 1 1 calc R . . . .
C24 C 0.9168(3) 0.57740(11) 0.03654(16) 0.0270(5) Uani 1 1 d . . . . .
H24 H 0.9989 0.5476 0.0464 0.032 Uiso 1 1 calc R . . . .
C25 C 0.8699(3) 0.59331(11) -0.04908(16) 0.0279(5) Uani 1 1 d . . . . .
H25 H 0.9197 0.5740 -0.0966 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7482(3) 0.63829(11) -0.06335(15) 0.0255(5) Uani 1 1 d . . . . .
H26 H 0.7161 0.6493 -0.1206 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6743(3) 0.66674(10) 0.00763(14) 0.0217(4) Uani 1 1 d . . . . .
H27 H 0.5933 0.6971 -0.0027 0.026 Uiso 1 1 calc R . . . .
C28 C 0.3898(2) 0.83518(10) 0.22152(14) 0.0201(4) Uani 1 1 d . . . . .
C29 C 0.3518(3) 0.86050(11) 0.13731(15) 0.0260(5) Uani 1 1 d . . . . .
H29 H 0.3894 0.8389 0.0878 0.031 Uiso 1 1 calc R . . . .
C30 C 0.2593(3) 0.91699(12) 0.12655(17) 0.0326(5) Uani 1 1 d . . . . .
H30 H 0.2361 0.9329 0.0701 0.039 Uiso 1 1 calc R . . . .
C31 C 0.2012(3) 0.94999(12) 0.19884(18) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.1382 0.9876 0.1912 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2378(3) 0.92643(12) 0.28219(17) 0.0319(5) Uani 1 1 d . . . . .
H32 H 0.1995 0.9484 0.3312 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3317(3) 0.86993(11) 0.29353(15) 0.0261(5) Uani 1 1 d . . . . .
H33 H 0.3563 0.8550 0.3503 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2946(6) . ?
Fe1 C2 2.133(2) . ?
Fe1 C3 2.061(2) . ?
Fe1 C4 2.085(2) . ?
Fe1 C5 2.096(2) . ?
Fe1 C6 2.089(2) . ?
Fe1 C7 2.099(2) . ?
Fe1 C8 2.111(2) . ?
Fe1 C9 2.089(2) . ?
Fe1 C10 2.080(2) . ?
P1 C1 1.870(2) . ?
P1 C5 1.792(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.540(3) . ?
C1 C16 1.498(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.456(3) . ?
C3 C4 1.421(3) . ?
C3 C22 1.482(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.427(3) . ?
C5 C28 1.488(3) . ?
C6 C7 1.425(3) . ?
C6 C10 1.436(3) . ?
C6 C11 1.500(3) . ?
C7 C8 1.429(3) . ?
C7 C12 1.497(3) . ?
C8 C9 1.429(3) . ?
C8 C13 1.497(3) . ?
C9 C10 1.436(3) . ?
C9 C14 1.497(3) . ?
C10 C15 1.492(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.393(3) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(3) . ?
C22 C27 1.400(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(3) . ?
C28 C33 1.397(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 P1 70.02(6) . . ?
C3 Fe1 P1 90.63(6) . . ?
C3 Fe1 C2 40.58(8) . . ?
C3 Fe1 C4 40.09(8) . . ?
C3 Fe1 C5 73.72(8) . . ?
C3 Fe1 C6 154.15(8) . . ?
C3 Fe1 C7 117.74(8) . . ?
C3 Fe1 C8 103.96(8) . . ?
C3 Fe1 C9 121.69(8) . . ?
C3 Fe1 C10 160.26(8) . . ?
C4 Fe1 P1 79.07(6) . . ?
C4 Fe1 C2 71.67(8) . . ?
C4 Fe1 C5 39.92(8) . . ?
C4 Fe1 C6 165.58(8) . . ?
C4 Fe1 C7 152.79(8) . . ?
C4 Fe1 C8 119.32(8) . . ?
C4 Fe1 C9 108.00(8) . . ?
C5 Fe1 P1 47.90(6) . . ?
C5 Fe1 C2 85.77(8) . . ?
C5 Fe1 C7 167.28(8) . . ?
C5 Fe1 C8 147.01(8) . . ?
C6 Fe1 P1 95.30(6) . . ?
C6 Fe1 C2 119.14(8) . . ?
C6 Fe1 C5 127.67(8) . . ?
C6 Fe1 C7 39.77(8) . . ?
C6 Fe1 C8 66.73(8) . . ?
C7 Fe1 P1 123.16(6) . . ?
C7 Fe1 C2 99.65(8) . . ?
C7 Fe1 C8 39.69(8) . . ?
C8 Fe1 P1 161.61(6) . . ?
C8 Fe1 C2 114.32(8) . . ?
C9 Fe1 P1 138.41(6) . . ?
C9 Fe1 C2 151.56(8) . . ?
C9 Fe1 C5 112.63(8) . . ?
C9 Fe1 C6 67.52(8) . . ?
C9 Fe1 C7 67.20(8) . . ?
C9 Fe1 C8 39.76(8) . . ?
C10 Fe1 P1 102.30(6) . . ?
C10 Fe1 C2 158.75(8) . . ?
C10 Fe1 C4 127.52(8) . . ?
C10 Fe1 C5 103.95(8) . . ?
C10 Fe1 C6 40.31(8) . . ?
C10 Fe1 C7 67.28(8) . . ?
C10 Fe1 C8 66.97(8) . . ?
C10 Fe1 C9 40.29(8) . . ?
C1 P1 Fe1 88.94(7) . . ?
C5 P1 Fe1 60.24(6) . . ?
C5 P1 C1 98.35(9) . . ?
P1 C1 H1 110.9 . . ?
C2 C1 P1 96.00(13) . . ?
C2 C1 H1 110.9 . . ?
C16 C1 P1 112.44(14) . . ?
C16 C1 H1 110.9 . . ?
C16 C1 C2 114.78(17) . . ?
Fe1 C2 H2 118.8 . . ?
C1 C2 Fe1 104.85(14) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 Fe1 67.07(11) . . ?
C3 C2 C1 116.56(18) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 Fe1 72.36(11) . . ?
C2 C3 C22 120.50(18) . . ?
C4 C3 Fe1 70.84(11) . . ?
C4 C3 C2 118.26(19) . . ?
C4 C3 C22 121.24(18) . . ?
C22 C3 Fe1 128.35(14) . . ?
Fe1 C4 H4 117.3 . . ?
C3 C4 Fe1 69.08(11) . . ?
C3 C4 H4 117.3 . . ?
C3 C4 C5 122.24(18) . . ?
C5 C4 Fe1 70.48(11) . . ?
C5 C4 H4 117.3 . . ?
P1 C5 Fe1 71.86(7) . . ?
C4 C5 Fe1 69.60(11) . . ?
C4 C5 P1 119.90(15) . . ?
C4 C5 C28 120.91(18) . . ?
C28 C5 Fe1 126.49(14) . . ?
C28 C5 P1 118.96(15) . . ?
C7 C6 Fe1 70.48(11) . . ?
C7 C6 C10 108.01(17) . . ?
C7 C6 C11 126.33(19) . . ?
C10 C6 Fe1 69.48(11) . . ?
C10 C6 C11 125.42(19) . . ?
C11 C6 Fe1 129.92(15) . . ?
C6 C7 Fe1 69.74(11) . . ?
C6 C7 C8 108.06(18) . . ?
C6 C7 C12 127.23(19) . . ?
C8 C7 Fe1 70.61(11) . . ?
C8 C7 C12 124.57(19) . . ?
C12 C7 Fe1 128.58(14) . . ?
C7 C8 Fe1 69.70(11) . . ?
C7 C8 C13 124.37(19) . . ?
C9 C8 Fe1 69.29(11) . . ?
C9 C8 C7 108.38(18) . . ?
C9 C8 C13 126.96(19) . . ?
C13 C8 Fe1 131.55(14) . . ?
C8 C9 Fe1 70.94(11) . . ?
C8 C9 C10 107.65(18) . . ?
C8 C9 C14 126.41(19) . . ?
C10 C9 Fe1 69.50(11) . . ?
C10 C9 C14 125.68(19) . . ?
C14 C9 Fe1 129.45(14) . . ?
C6 C10 Fe1 70.20(11) . . ?
C6 C10 C15 125.71(19) . . ?
C9 C10 Fe1 70.21(11) . . ?
C9 C10 C6 107.88(18) . . ?
C9 C10 C15 126.27(19) . . ?
C15 C10 Fe1 128.34(14) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 119.66(19) . . ?
C21 C16 C1 122.48(19) . . ?
C21 C16 C17 117.9(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C3 119.70(19) . . ?
C23 C22 C27 117.72(19) . . ?
C27 C22 C3 122.52(19) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(2) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C5 122.70(19) . . ?
C33 C28 C5 120.31(19) . . ?
C33 C28 C29 117.0(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.5(2) . . ?
C32 C33 H33 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 -3.44(11) . . . . ?
Fe1 P1 C1 C16 -123.40(14) . . . . ?
Fe1 P1 C5 C4 -52.30(14) . . . . ?
Fe1 P1 C5 C28 122.27(17) . . . . ?
Fe1 C2 C3 C4 55.80(15) . . . . ?
Fe1 C2 C3 C22 -124.64(18) . . . . ?
Fe1 C3 C4 C5 48.39(17) . . . . ?
Fe1 C3 C22 C23 -118.3(2) . . . . ?
Fe1 C3 C22 C27 64.6(3) . . . . ?
Fe1 C4 C5 P1 53.34(12) . . . . ?
Fe1 C4 C5 C28 -121.12(18) . . . . ?
Fe1 C5 C28 C29 -72.8(3) . . . . ?
Fe1 C5 C28 C33 107.0(2) . . . . ?
Fe1 C6 C7 C8 -60.49(14) . . . . ?
Fe1 C6 C7 C12 123.7(2) . . . . ?
Fe1 C6 C10 C9 60.39(14) . . . . ?
Fe1 C6 C10 C15 -123.6(2) . . . . ?
Fe1 C7 C8 C9 -58.65(13) . . . . ?
Fe1 C7 C8 C13 127.1(2) . . . . ?
Fe1 C8 C9 C10 -60.08(13) . . . . ?
Fe1 C8 C9 C14 125.5(2) . . . . ?
Fe1 C9 C10 C6 -60.38(14) . . . . ?
Fe1 C9 C10 C15 123.6(2) . . . . ?
P1 C1 C2 Fe1 3.83(13) . . . . ?
P1 C1 C2 C3 75.28(18) . . . . ?
P1 C1 C16 C17 -114.36(19) . . . . ?
P1 C1 C16 C21 65.8(2) . . . . ?
P1 C5 C28 C29 -160.87(17) . . . . ?
P1 C5 C28 C33 18.9(3) . . . . ?
C1 P1 C5 Fe1 83.95(8) . . . . ?
C1 P1 C5 C4 31.65(18) . . . . ?
C1 P1 C5 C28 -153.78(16) . . . . ?
C1 C2 C3 Fe1 -95.72(17) . . . . ?
C1 C2 C3 C4 -39.9(3) . . . . ?
C1 C2 C3 C22 139.64(19) . . . . ?
C1 C16 C17 C18 -179.9(2) . . . . ?
C1 C16 C21 C20 -179.8(2) . . . . ?
C2 C1 C16 C17 137.3(2) . . . . ?
C2 C1 C16 C21 -42.6(3) . . . . ?
C2 C3 C4 Fe1 -56.56(15) . . . . ?
C2 C3 C4 C5 -8.2(3) . . . . ?
C2 C3 C22 C23 -27.3(3) . . . . ?
C2 C3 C22 C27 155.60(19) . . . . ?
C3 C4 C5 Fe1 -47.81(17) . . . . ?
C3 C4 C5 P1 5.5(3) . . . . ?
C3 C4 C5 C28 -168.94(18) . . . . ?
C3 C22 C23 C24 -177.44(19) . . . . ?
C3 C22 C27 C26 177.8(2) . . . . ?
C4 C3 C22 C23 152.23(19) . . . . ?
C4 C3 C22 C27 -24.8(3) . . . . ?
C4 C5 C28 C29 13.6(3) . . . . ?
C4 C5 C28 C33 -166.55(19) . . . . ?
C5 P1 C1 C2 -63.15(13) . . . . ?
C5 P1 C1 C16 176.89(15) . . . . ?
C5 C28 C29 C30 179.1(2) . . . . ?
C5 C28 C33 C32 -178.6(2) . . . . ?
C6 C7 C8 Fe1 59.94(14) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C6 C7 C8 C13 -172.91(19) . . . . ?
C7 C6 C10 Fe1 -60.22(14) . . . . ?
C7 C6 C10 C9 0.2(2) . . . . ?
C7 C6 C10 C15 176.19(19) . . . . ?
C7 C8 C9 Fe1 58.90(13) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C14 -175.61(19) . . . . ?
C8 C9 C10 Fe1 61.00(13) . . . . ?
C8 C9 C10 C6 0.6(2) . . . . ?
C8 C9 C10 C15 -175.37(19) . . . . ?
C10 C6 C7 Fe1 59.59(14) . . . . ?
C10 C6 C7 C8 -0.9(2) . . . . ?
C10 C6 C7 C12 -176.74(19) . . . . ?
C11 C6 C7 Fe1 -125.8(2) . . . . ?
C11 C6 C7 C8 173.75(19) . . . . ?
C11 C6 C7 C12 -2.1(3) . . . . ?
C11 C6 C10 Fe1 125.1(2) . . . . ?
C11 C6 C10 C9 -174.53(19) . . . . ?
C11 C6 C10 C15 1.5(3) . . . . ?
C12 C7 C8 Fe1 -124.1(2) . . . . ?
C12 C7 C8 C9 177.27(19) . . . . ?
C12 C7 C8 C13 3.1(3) . . . . ?
C13 C8 C9 Fe1 -127.1(2) . . . . ?
C13 C8 C9 C10 172.83(19) . . . . ?
C13 C8 C9 C14 -1.6(3) . . . . ?
C14 C9 C10 Fe1 -124.5(2) . . . . ?
C14 C9 C10 C6 175.10(19) . . . . ?
C14 C9 C10 C15 -0.9(3) . . . . ?
C16 C1 C2 Fe1 121.95(16) . . . . ?
C16 C1 C2 C3 -166.60(17) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C16 -0.5(4) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C22 C3 C4 Fe1 123.88(18) . . . . ?
C22 C3 C4 C5 172.27(18) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 -0.8(3) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
0 -13 -1 0.0418 -0.0021 -13.0022 -0.9944 -0.0684 -0.1896 0.9877
0 13 1 0.0684 0.0021 13.0022 0.9944 0.0684 0.1896 -0.9877
5 -2 4 0.0829 4.9933 -1.9902 4.0012 0.2291 0.9344 0.3062
-5 1 -4 0.0783 -4.9935 0.9900 -4.0007 -0.2402 -0.9439 -0.2305
1 -5 9 0.0338 0.9949 -5.0015 9.0062 -0.6348 0.6895 0.3856
1 -13 -1 0.0529 0.9969 -12.9999 -0.9947 0.0433 -0.0522 1.0210
1 -10 -6 0.0555 0.9992 -9.9978 -5.9985 0.4605 -0.3568 0.8084
-1 13 0 0.0574 -0.9965 13.0003 -0.0058 0.0334 -0.0144 -1.0181
5 -4 -5 0.0850 4.9960 -3.9878 -5.0021 0.8975 0.3161 0.4841
3 11 -4 0.0834 3.0005 11.0102 -4.0080 0.7648 0.2498 -0.7217
-4 -5 5 0.0612 -3.9987 -5.0117 5.0060 -0.8863 -0.2639 0.2309
-5 -2 1 0.0639 -4.9958 -2.0121 1.0030 -0.6575 -0.6393 -0.0179
6 1 -1 0.0905 5.9946 1.0142 -1.0029 0.7580 0.7672 0.1269
0 -6 -9 0.0500 0.0020 -5.9984 -9.0014 0.6237 -0.6561 0.4809
0 3 10 0.0426 -0.0029 2.9975 10.0033 -0.7340 0.6944 -0.2566
-1 9 -7 0.0788 -0.9949 9.0017 -7.0072 0.5260 -0.5184 -0.6945
0 12 -4 0.0616 0.0037 12.0036 -4.0075 0.4409 -0.1529 -0.8973
0 -6 9 0.0286 -0.0043 -6.0040 9.0070 -0.7577 0.5426 0.4281

_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_cmh034_mp
_database_code_depnum_ccdc_archive 'CCDC 1448679'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Fe P'
_chemical_formula_sum            'C33 H33 Fe P'
_chemical_formula_weight         516.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H33FeP
_chemical_oxdiff_usercomment     Hexan-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.68583(10)
_cell_length_b                   12.90255(8)
_cell_length_c                   19.40989(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.8168(8)
_cell_angle_gamma                90
_cell_volume                     2598.69(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21618
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4160
_cell_measurement_theta_min      4.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.367
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2421
_exptl_crystal_size_mid          0.1187
_exptl_crystal_size_min          0.0892
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.682
_diffrn_reflns_theta_min         4.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega -104.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00   -8.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   37.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   72.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939  148.0000  -63.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  148.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   62.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00  114.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega  124.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   68.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00  119.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   63.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   28.00  102.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 17 omega -115.00  -59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939 -148.0000 -111.0000 56

#__ type_ start__ end____ width___ exp.time_
 18 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega -120.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
 20 omega   79.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   77.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 22 omega   32.00   77.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 23 omega   29.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 24 omega   73.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   28.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 26 omega   76.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 27 omega   76.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 28 omega -120.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000    0.0000 113

#__ type_ start__ end____ width___ exp.time_
 29 omega -120.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 30 omega  -98.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 31 omega  -98.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 33 omega   29.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 34 omega   23.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 35 omega   77.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 36 omega   73.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   73.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -180.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0044894000
_diffrn_orient_matrix_UB_12      0.0047450000
_diffrn_orient_matrix_UB_13      0.0787050000
_diffrn_orient_matrix_UB_21      0.0126300000
_diffrn_orient_matrix_UB_22      -0.1188168000
_diffrn_orient_matrix_UB_23      0.0049824000
_diffrn_orient_matrix_UB_31      0.1478729000
_diffrn_orient_matrix_UB_32      0.0102767000
_diffrn_orient_matrix_UB_33      0.0215217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4867
_reflns_number_total             5187
_reflns_odcompleteness_completeness 99.96
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.023) H4(0.022) H25(0.034) H26(0.032) H23(0.027) H27(0.028)
 H29(0.028) H21(0.031) H1(0.027) H17(0.036) H12A(0.047) H12B(0.047) H12C(0.047)
 H24(0.033) H20(0.038) H15A(0.047) H15B(0.047) H15C(0.047) H30(0.034)
 H11A(0.048) H11B(0.048) H11C(0.048) H33(0.034) H31(0.042) H13A(0.043)
 H13B(0.043) H13C(0.043) H18(0.044) H14A(0.049) H14B(0.049) H14C(0.049)
 H32(0.045) H19(0.043)
 Fixed X: H2(0.6733) H4(0.6261) H25(0.9395) H26(0.876) H23(0.7383) H27(0.748)
 H29(0.6341) H21(0.4659) H1(0.487) H17(0.2397) H12A(0.8899) H12B(0.9814)
 H12C(0.8351) H24(0.8684) H20(0.2866) H15A(0.6687) H15B(0.8081) H15C(0.7271)
 H30(0.5898) H11A(0.7233) H11B(0.8158) H11C(0.6767) H33(0.3523) H31(0.4287)
 H13A(0.9769) H13B(1.0832) H13C(0.9794) H18(0.0613) H14A(0.8513) H14B(0.993)
 H14C(0.891) H32(0.3093) H19(0.084)
 Fixed Y: H2(0.5306) H4(0.3062) H25(0.1479) H26(0.1034) H23(0.4126)
 H27(0.2133) H29(0.3026) H21(0.3934) H1(0.6178) H17(0.5662) H12A(0.5975)
 H12B(0.6749) H12C(0.7018) H24(0.3027) H20(0.3046) H15A(0.6199) H15B(0.6159)
 H15C(0.5139) H30(0.2681) H11A(0.7701) H11B(0.791) H11C(0.7478) H33(0.5156)
 H31(0.3579) H13A(0.3533) H13B(0.4396) H13C(0.4371) H18(0.4766) H14A(0.3767)
 H14B(0.3845) H14C(0.3182) H32(0.4806) H19(0.3461)
 Fixed Z: H2(0.6074) H4(0.751) H25(0.5628) H26(0.665) H23(0.5521) H27(0.7119)
 H29(0.8606) H21(0.5406) H1(0.6113) H17(0.633) H12A(0.6442) H12B(0.6947)
 H12C(0.6663) H24(0.5063) H20(0.4782) H15A(0.8979) H15B(0.9472) H15C(0.9295)
 H30(0.9691) H11A(0.744) H11B(0.8185) H11C(0.8132) H33(0.8215) H31(1.0046)
 H13A(0.7463) H13B(0.7605) H13C(0.6882) H18(0.5705) H14A(0.913) H14B(0.9042)
 H14C(0.8507) H32(0.9302) H19(0.4929)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70731(2) 0.50301(2) 0.74909(2) 0.01570(8) Uani 1 1 d . . . . .
P1 P 0.50253(4) 0.57281(3) 0.72973(2) 0.02303(10) Uani 1 1 d . . . . .
C10 C 0.80036(15) 0.56278(12) 0.84785(8) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.62244(15) 0.50442(11) 0.63958(8) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.6733 0.5306 0.6074 0.023 Uiso 1 1 calc R . . . .
C3 C 0.64699(14) 0.39934(11) 0.66723(7) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.50083(14) 0.41514(11) 0.82942(8) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.79959(15) 0.63804(12) 0.79357(8) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.90884(16) 0.49283(11) 0.76920(9) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.86776(15) 0.47309(13) 0.83276(8) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.59363(14) 0.36991(11) 0.72546(8) 0.0184(3) Uani 1 1 d . . . . .
H4 H 0.6261 0.3062 0.7510 0.022 Uiso 1 1 calc R . . . .
C7 C 0.86626(15) 0.59407(12) 0.74495(8) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.72990(14) 0.32677(11) 0.63813(7) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.53124(14) 0.44266(11) 0.76079(8) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.88671(16) 0.19201(14) 0.58122(9) 0.0281(4) Uani 1 1 d . . . . .
H25 H 0.9395 0.1479 0.5628 0.034 Uiso 1 1 calc R . . . .
C26 C 0.84919(16) 0.16599(13) 0.64247(9) 0.0268(3) Uani 1 1 d . . . . .
H26 H 0.8760 0.1034 0.6650 0.032 Uiso 1 1 calc R . . . .
C23 C 0.76652(15) 0.35101(12) 0.57560(8) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.7383 0.4126 0.5521 0.027 Uiso 1 1 calc R . . . .
C27 C 0.77209(15) 0.23214(12) 0.67063(8) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.7480 0.2133 0.7119 0.028 Uiso 1 1 calc R . . . .
C29 C 0.56941(16) 0.33946(12) 0.87446(8) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.6341 0.3026 0.8606 0.028 Uiso 1 1 calc R . . . .
C16 C 0.37341(16) 0.49000(12) 0.59370(9) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.38485(16) 0.41074(13) 0.54684(8) 0.0261(3) Uani 1 1 d . . . . .
H21 H 0.4659 0.3934 0.5406 0.031 Uiso 1 1 calc R . . . .
C1 C 0.48904(15) 0.54985(12) 0.63409(8) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.4870 0.6178 0.6113 0.027 Uiso 1 1 calc R . . . .
C17 C 0.25000(18) 0.51371(14) 0.60196(9) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.2397 0.5662 0.6330 0.036 Uiso 1 1 calc R . . . .
C12 C 0.89581(18) 0.64680(14) 0.68185(9) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.8899 0.5975 0.6442 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.9814 0.6749 0.6947 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.8351 0.7018 0.6663 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.84445(16) 0.28466(14) 0.54778(9) 0.0278(3) Uani 1 1 d . . . . .
H24 H 0.8684 0.3027 0.5063 0.033 Uiso 1 1 calc R . . . .
C20 C 0.27711(17) 0.35723(14) 0.50932(9) 0.0313(4) Uani 1 1 d . . . . .
H20 H 0.2866 0.3046 0.4782 0.038 Uiso 1 1 calc R . . . .
C15 C 0.74623(18) 0.57962(15) 0.91130(9) 0.0315(4) Uani 1 1 d . . . . .
H15A H 0.6687 0.6199 0.8979 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.8081 0.6159 0.9472 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.7271 0.5139 0.9295 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.54251(17) 0.31830(13) 0.93958(9) 0.0284(4) Uani 1 1 d . . . . .
H30 H 0.5898 0.2681 0.9691 0.034 Uiso 1 1 calc R . . . .
C11 C 0.74934(18) 0.74643(13) 0.79220(10) 0.0322(4) Uani 1 1 d . . . . .
H11A H 0.7233 0.7701 0.7440 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.8158 0.7910 0.8185 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.6767 0.7478 0.8132 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.40146(17) 0.46643(14) 0.85115(9) 0.0280(3) Uani 1 1 d . . . . .
H33 H 0.3523 0.5156 0.8215 0.034 Uiso 1 1 calc R . . . .
C31 C 0.44586(19) 0.37153(15) 0.96076(9) 0.0346(4) Uani 1 1 d . . . . .
H31 H 0.4287 0.3579 1.0046 0.042 Uiso 1 1 calc R . . . .
C13 C 0.99483(16) 0.42459(14) 0.73828(9) 0.0285(4) Uani 1 1 d . . . . .
H13A H 0.9769 0.3533 0.7463 0.043 Uiso 1 1 calc GR . . . .
H13B H 1.0832 0.4396 0.7605 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.9794 0.4371 0.6882 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.14263(18) 0.45993(17) 0.56439(10) 0.0367(4) Uani 1 1 d . . . . .
H18 H 0.0613 0.4766 0.5705 0.044 Uiso 1 1 calc R . . . .
C14 C 0.90402(18) 0.37971(14) 0.87933(9) 0.0327(4) Uani 1 1 d . . . . .
H14A H 0.8513 0.3767 0.9130 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.9930 0.3845 0.9042 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.8910 0.3182 0.8507 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.3750(2) 0.44511(15) 0.91635(10) 0.0372(4) Uani 1 1 d . . . . .
H32 H 0.3093 0.4806 0.9302 0.045 Uiso 1 1 calc R . . . .
C19 C 0.15606(18) 0.38187(16) 0.51808(9) 0.0355(4) Uani 1 1 d . . . . .
H19 H 0.0840 0.3461 0.4929 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.3125(5) . ?
Fe1 C10 2.0851(15) . ?
Fe1 C2 2.1025(15) . ?
Fe1 C3 2.0591(14) . ?
Fe1 C6 2.0848(15) . ?
Fe1 C8 2.0991(17) . ?
Fe1 C9 2.0966(16) . ?
Fe1 C4 2.0902(15) . ?
Fe1 C7 2.0826(15) . ?
Fe1 C5 2.0980(15) . ?
P1 C5 1.7859(15) . ?
P1 C1 1.8511(16) . ?
C10 C6 1.431(2) . ?
C10 C9 1.430(2) . ?
C10 C15 1.496(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.459(2) . ?
C2 C1 1.521(2) . ?
C3 C4 1.433(2) . ?
C3 C22 1.490(2) . ?
C28 C5 1.487(2) . ?
C28 C29 1.396(2) . ?
C28 C33 1.399(2) . ?
C6 C7 1.429(2) . ?
C6 C11 1.496(2) . ?
C8 C9 1.428(2) . ?
C8 C7 1.426(2) . ?
C8 C13 1.498(2) . ?
C9 C14 1.501(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.419(2) . ?
C7 C12 1.499(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.399(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(2) . ?
C25 C24 1.384(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(2) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.389(2) . ?
C16 C21 1.393(2) . ?
C16 C1 1.508(2) . ?
C16 C17 1.400(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(2) . ?
C1 H1 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.381(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.388(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.380(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 P1 103.32(5) . . ?
C10 Fe1 C2 157.24(6) . . ?
C10 Fe1 C8 67.01(6) . . ?
C10 Fe1 C9 39.99(6) . . ?
C10 Fe1 C4 129.07(6) . . ?
C10 Fe1 C5 106.31(6) . . ?
C2 Fe1 P1 70.69(4) . . ?
C3 Fe1 P1 91.02(4) . . ?
C3 Fe1 C10 160.45(6) . . ?
C3 Fe1 C2 41.02(5) . . ?
C3 Fe1 C6 153.16(6) . . ?
C3 Fe1 C8 102.77(6) . . ?
C3 Fe1 C9 121.70(6) . . ?
C3 Fe1 C4 40.41(5) . . ?
C3 Fe1 C7 116.40(6) . . ?
C3 Fe1 C5 73.67(6) . . ?
C6 Fe1 P1 94.44(5) . . ?
C6 Fe1 C10 40.15(6) . . ?
C6 Fe1 C2 117.29(6) . . ?
C6 Fe1 C8 67.20(6) . . ?
C6 Fe1 C9 67.34(6) . . ?
C6 Fe1 C4 165.95(6) . . ?
C6 Fe1 C5 127.81(6) . . ?
C8 Fe1 P1 160.66(4) . . ?
C8 Fe1 C2 111.36(6) . . ?
C9 Fe1 P1 139.88(5) . . ?
C9 Fe1 C2 149.33(6) . . ?
C9 Fe1 C8 39.79(6) . . ?
C9 Fe1 C5 115.88(6) . . ?
C4 Fe1 P1 78.85(4) . . ?
C4 Fe1 C2 72.39(6) . . ?
C4 Fe1 C8 120.40(6) . . ?
C4 Fe1 C9 110.10(6) . . ?
C4 Fe1 C5 39.62(6) . . ?
C7 Fe1 P1 121.52(5) . . ?
C7 Fe1 C10 67.20(6) . . ?
C7 Fe1 C2 96.60(6) . . ?
C7 Fe1 C6 40.09(6) . . ?
C7 Fe1 C8 39.86(6) . . ?
C7 Fe1 C9 67.05(6) . . ?
C7 Fe1 C4 153.08(6) . . ?
C7 Fe1 C5 166.98(6) . . ?
C5 Fe1 P1 47.46(4) . . ?
C5 Fe1 C2 86.05(6) . . ?
C5 Fe1 C8 149.71(6) . . ?
C5 P1 Fe1 59.96(5) . . ?
C5 P1 C1 98.86(7) . . ?
C1 P1 Fe1 86.83(5) . . ?
C6 C10 Fe1 69.91(8) . . ?
C6 C10 C15 124.89(15) . . ?
C9 C10 Fe1 70.44(8) . . ?
C9 C10 C6 108.23(13) . . ?
C9 C10 C15 126.78(15) . . ?
C15 C10 Fe1 128.11(11) . . ?
Fe1 C2 H2 118.4 . . ?
C3 C2 Fe1 67.90(8) . . ?
C3 C2 H2 118.4 . . ?
C3 C2 C1 117.84(13) . . ?
C1 C2 Fe1 104.17(10) . . ?
C1 C2 H2 118.4 . . ?
C2 C3 Fe1 71.08(8) . . ?
C2 C3 C22 121.04(13) . . ?
C4 C3 Fe1 70.96(8) . . ?
C4 C3 C2 117.77(13) . . ?
C4 C3 C22 121.13(13) . . ?
C22 C3 Fe1 126.57(10) . . ?
C29 C28 C5 122.24(13) . . ?
C29 C28 C33 117.69(14) . . ?
C33 C28 C5 120.07(14) . . ?
C10 C6 Fe1 69.93(8) . . ?
C10 C6 C11 125.88(15) . . ?
C7 C6 Fe1 69.87(8) . . ?
C7 C6 C10 107.50(13) . . ?
C7 C6 C11 126.38(15) . . ?
C11 C6 Fe1 129.91(12) . . ?
C9 C8 Fe1 70.02(9) . . ?
C9 C8 C13 125.88(15) . . ?
C7 C8 Fe1 69.45(9) . . ?
C7 C8 C9 108.00(14) . . ?
C7 C8 C13 125.76(15) . . ?
C13 C8 Fe1 131.50(11) . . ?
C10 C9 Fe1 69.57(9) . . ?
C10 C9 C14 126.63(15) . . ?
C8 C9 Fe1 70.20(9) . . ?
C8 C9 C10 107.85(14) . . ?
C8 C9 C14 125.13(15) . . ?
C14 C9 Fe1 131.31(12) . . ?
Fe1 C4 H4 117.5 . . ?
C3 C4 Fe1 68.63(8) . . ?
C3 C4 H4 117.5 . . ?
C5 C4 Fe1 70.49(8) . . ?
C5 C4 C3 121.81(13) . . ?
C5 C4 H4 117.5 . . ?
C6 C7 Fe1 70.04(8) . . ?
C6 C7 C12 126.51(15) . . ?
C8 C7 Fe1 70.69(9) . . ?
C8 C7 C6 108.42(13) . . ?
C8 C7 C12 124.93(15) . . ?
C12 C7 Fe1 128.35(11) . . ?
C23 C22 C3 120.27(13) . . ?
C23 C22 C27 117.41(14) . . ?
C27 C22 C3 122.31(13) . . ?
P1 C5 Fe1 72.58(5) . . ?
C28 C5 Fe1 125.37(10) . . ?
C28 C5 P1 118.04(11) . . ?
C4 C5 Fe1 69.90(8) . . ?
C4 C5 P1 121.43(11) . . ?
C4 C5 C28 120.21(13) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.92(15) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.73(15) . . ?
C27 C26 H26 119.6 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.18(15) . . ?
C24 C23 H23 119.4 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.18(15) . . ?
C26 C27 H27 119.4 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.04(15) . . ?
C30 C29 H29 119.5 . . ?
C21 C16 C1 121.76(15) . . ?
C21 C16 C17 117.85(16) . . ?
C17 C16 C1 120.39(15) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.05(16) . . ?
C20 C21 H21 119.5 . . ?
P1 C1 H1 107.2 . . ?
C2 C1 P1 98.29(10) . . ?
C2 C1 H1 107.2 . . ?
C16 C1 P1 117.46(11) . . ?
C16 C1 C2 118.47(13) . . ?
C16 C1 H1 107.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.88(17) . . ?
C18 C17 H17 119.6 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C24 C23 120.56(15) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.26(17) . . ?
C19 C20 H20 119.9 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.33(16) . . ?
C31 C30 H30 119.8 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.02(16) . . ?
C32 C33 H33 119.5 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.55(16) . . ?
C32 C31 H31 120.2 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.33(17) . . ?
C19 C18 H18 119.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.33(16) . . ?
C31 C32 H32 119.8 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.62(17) . . ?
C18 C19 H19 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C5 C28 121.35(12) . . . . ?
Fe1 P1 C5 C4 -52.13(11) . . . . ?
Fe1 P1 C1 C2 -0.95(9) . . . . ?
Fe1 P1 C1 C16 127.27(11) . . . . ?
Fe1 C10 C6 C7 -60.04(10) . . . . ?
Fe1 C10 C6 C11 125.36(16) . . . . ?
Fe1 C10 C9 C8 60.02(11) . . . . ?
Fe1 C10 C9 C14 -126.94(16) . . . . ?
Fe1 C2 C3 C4 55.24(11) . . . . ?
Fe1 C2 C3 C22 -121.93(13) . . . . ?
Fe1 C2 C1 P1 1.08(10) . . . . ?
Fe1 C2 C1 C16 -126.45(12) . . . . ?
Fe1 C3 C4 C5 48.34(13) . . . . ?
Fe1 C3 C22 C23 -100.28(15) . . . . ?
Fe1 C3 C22 C27 80.91(17) . . . . ?
Fe1 C6 C7 C8 -60.54(11) . . . . ?
Fe1 C6 C7 C12 123.53(16) . . . . ?
Fe1 C8 C9 C10 -59.62(10) . . . . ?
Fe1 C8 C9 C14 127.20(16) . . . . ?
Fe1 C8 C7 C6 60.13(10) . . . . ?
Fe1 C8 C7 C12 -123.86(15) . . . . ?
Fe1 C4 C5 P1 53.33(10) . . . . ?
Fe1 C4 C5 C28 -120.01(13) . . . . ?
C10 C6 C7 Fe1 60.08(10) . . . . ?
C10 C6 C7 C8 -0.45(17) . . . . ?
C10 C6 C7 C12 -176.39(15) . . . . ?
C2 C3 C4 Fe1 -55.30(11) . . . . ?
C2 C3 C4 C5 -7.0(2) . . . . ?
C2 C3 C22 C23 -11.7(2) . . . . ?
C2 C3 C22 C27 169.50(14) . . . . ?
C3 C2 C1 P1 73.29(13) . . . . ?
C3 C2 C1 C16 -54.24(19) . . . . ?
C3 C4 C5 Fe1 -47.58(12) . . . . ?
C3 C4 C5 P1 5.8(2) . . . . ?
C3 C4 C5 C28 -167.58(13) . . . . ?
C3 C22 C23 C24 179.62(14) . . . . ?
C3 C22 C27 C26 179.99(14) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C28 C33 C32 C31 -0.8(3) . . . . ?
C6 C10 C9 Fe1 -59.95(11) . . . . ?
C6 C10 C9 C8 0.07(17) . . . . ?
C6 C10 C9 C14 173.11(15) . . . . ?
C9 C10 C6 Fe1 60.28(10) . . . . ?
C9 C10 C6 C7 0.24(17) . . . . ?
C9 C10 C6 C11 -174.35(15) . . . . ?
C9 C8 C7 Fe1 -59.63(11) . . . . ?
C9 C8 C7 C6 0.50(17) . . . . ?
C9 C8 C7 C12 176.51(14) . . . . ?
C4 C3 C22 C23 171.23(14) . . . . ?
C4 C3 C22 C27 -7.6(2) . . . . ?
C7 C8 C9 Fe1 59.28(11) . . . . ?
C7 C8 C9 C10 -0.35(17) . . . . ?
C7 C8 C9 C14 -173.52(15) . . . . ?
C22 C3 C4 Fe1 121.87(13) . . . . ?
C22 C3 C4 C5 170.21(13) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C5 P1 C1 C2 -59.88(10) . . . . ?
C5 P1 C1 C16 68.34(12) . . . . ?
C5 C28 C29 C30 177.31(14) . . . . ?
C5 C28 C33 C32 -177.23(16) . . . . ?
C25 C26 C27 C22 0.1(2) . . . . ?
C26 C25 C24 C23 0.6(3) . . . . ?
C23 C22 C27 C26 1.2(2) . . . . ?
C27 C22 C23 C24 -1.5(2) . . . . ?
C29 C28 C5 Fe1 -61.26(19) . . . . ?
C29 C28 C5 P1 -149.09(13) . . . . ?
C29 C28 C5 C4 24.5(2) . . . . ?
C29 C28 C33 C32 2.1(3) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C21 C16 C1 P1 -134.78(14) . . . . ?
C21 C16 C1 C2 -17.0(2) . . . . ?
C21 C16 C17 C18 -0.2(2) . . . . ?
C21 C20 C19 C18 -0.1(3) . . . . ?
C1 P1 C5 Fe1 81.10(6) . . . . ?
C1 P1 C5 C28 -157.56(12) . . . . ?
C1 P1 C5 C4 28.97(13) . . . . ?
C1 C2 C3 Fe1 -94.84(12) . . . . ?
C1 C2 C3 C4 -39.60(19) . . . . ?
C1 C2 C3 C22 143.23(14) . . . . ?
C1 C16 C21 C20 -179.15(15) . . . . ?
C1 C16 C17 C18 179.23(15) . . . . ?
C17 C16 C21 C20 0.2(2) . . . . ?
C17 C16 C1 P1 45.85(18) . . . . ?
C17 C16 C1 C2 163.67(14) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C15 C10 C6 Fe1 -123.10(16) . . . . ?
C15 C10 C6 C7 176.86(15) . . . . ?
C15 C10 C6 C11 2.3(3) . . . . ?
C15 C10 C9 Fe1 123.51(16) . . . . ?
C15 C10 C9 C8 -176.47(15) . . . . ?
C15 C10 C9 C14 -3.4(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C11 C6 C7 Fe1 -125.36(16) . . . . ?
C11 C6 C7 C8 174.10(15) . . . . ?
C11 C6 C7 C12 -1.8(3) . . . . ?
C33 C28 C5 Fe1 118.06(15) . . . . ?
C33 C28 C5 P1 30.23(19) . . . . ?
C33 C28 C5 C4 -156.22(15) . . . . ?
C33 C28 C29 C30 -2.0(2) . . . . ?
C13 C8 C9 Fe1 -127.38(16) . . . . ?
C13 C8 C9 C10 172.99(15) . . . . ?
C13 C8 C9 C14 -0.2(3) . . . . ?
C13 C8 C7 Fe1 127.02(16) . . . . ?
C13 C8 C7 C6 -172.85(15) . . . . ?
C13 C8 C7 C12 3.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
-7 0 -1 0.0480 -7.0000 0.0000 -1.0001 -0.0473 -0.0934 -1.0566
-1 -8 3 0.1140 -1.0000 -8.0000 2.9997 0.2026 0.9529 -0.1655
1 8 -3 0.1248 1.0000 8.0000 -2.9997 -0.2026 -0.9529 0.1655
1 0 -12 0.0450 1.0000 0.0000 -12.0000 -0.9489 -0.0472 -0.1104
7 1 -1 0.0608 7.0000 1.0000 -0.9999 -0.1054 -0.0354 1.0239
7 0 0 0.0575 7.0000 -0.0000 0.0001 -0.0314 0.0884 1.0351
-1 8 -1 0.1115 -1.0000 8.0000 -0.9998 -0.0362 -0.9681 -0.0872
-1 1 13 0.0346 -1.0000 1.0000 13.0000 1.0324 -0.0667 0.1422
-6 4 -1 0.0686 -6.0000 4.0000 -0.9999 -0.0328 -0.5560 -0.8676
0 -4 -11 0.0759 0.0000 -4.0000 -11.0001 -0.8847 0.4205 -0.2778
1 -2 11 0.0536 1.0000 -2.0000 10.9999 0.8518 0.3051 0.3641
3 -7 -5 0.1138 3.0000 -7.0000 -5.0002 -0.4402 0.8447 0.2641
-6 3 3 0.0523 -6.0000 3.0000 3.0000 0.2773 -0.4173 -0.7918

_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_cmh048_mp
_database_code_depnum_ccdc_archive 'CCDC 1448680'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H47 Fe P Sn'
_chemical_formula_sum            'C51 H47 Fe P Sn'
_chemical_formula_weight         865.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H47FePSn
_chemical_oxdiff_usercomment     Hexan-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.87702(14)
_cell_length_b                   20.79053(20)
_cell_length_c                   14.68647(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.5303(11)
_cell_angle_gamma                90
_cell_volume                     4082.50(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16595
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3640
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.338
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.4394
_exptl_crystal_size_mid          0.2624
_exptl_crystal_size_min          0.1316
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24280
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.441
_diffrn_reflns_theta_min         3.779
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -57.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064   57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  134.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   84.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 10 omega -117.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -37.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   15.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   77.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -180.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0040258000
_diffrn_orient_matrix_UB_12      -0.0739698000
_diffrn_orient_matrix_UB_13      -0.0050423000
_diffrn_orient_matrix_UB_21      0.0981811000
_diffrn_orient_matrix_UB_22      -0.0000845000
_diffrn_orient_matrix_UB_23      0.0797799000
_diffrn_orient_matrix_UB_31      -0.0601996000
_diffrn_orient_matrix_UB_32      -0.0050786000
_diffrn_orient_matrix_UB_33      0.0738309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7601
_reflns_number_total             7980
_reflns_odcompleteness_completeness 99.38
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.069
_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)+(0.0531P)²+3.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.021) H4(0.022) H11A(0.103) H11B(0.103) H11C(0.103)
 H12A(0.086) H12B(0.086) H12C(0.086) H13A(0.082) H13B(0.082) H13C(0.082)
 H14A(0.086) H14B(0.086) H14C(0.086) H15A(0.098) H15B(0.098) H15C(0.098)
 H17(0.025) H18(0.03) H19(0.035) H20(0.038) H21(0.03) H23(0.031) H24(0.039)
 H25(0.041) H26(0.037) H27(0.031) H29(0.026) H30(0.029) H31(0.032) H32(0.032)
 H33(0.027) H35(0.038) H36(0.053) H37(0.056) H38(0.048) H39(0.035) H41(0.025)
 H42(0.032) H43(0.036) H44(0.037) H45(0.03) H47(0.031) H48(0.041) H49(0.044)
 H50(0.044) H51(0.037)
 Fixed X: H2(0.6423) H4(0.8793) H11A(0.4329) H11B(0.4525) H11C(0.491)
 H12A(0.5436) H12B(0.4758) H12C(0.4682) H13A(0.8067) H13B(0.7081) H13C(0.72)
 H14A(0.8702) H14B(0.8407) H14C(0.883) H15A(0.6432) H15B(0.6619) H15C(0.7517)
 H17(0.4493) H18(0.283) H19(0.2312) H20(0.3445) H21(0.5111) H23(0.7628)
 H24(0.8641) H25(1.0022) H26(1.0386) H27(0.9383) H29(0.9337) H30(0.9935)
 H31(0.9045) H32(0.7555) H33(0.6942) H35(0.6992) H36(0.5707) H37(0.4065)
 H38(0.3697) H39(0.4961) H41(0.8089) H42(0.948) H43(1.0839) H44(1.0803)
 H45(0.9417) H47(0.7125) H48(0.7601) H49(0.858) H50(0.9079) H51(0.8589)
 Fixed Y: H2(0.5951) H4(0.5623) H11A(0.602) H11B(0.6276) H11C(0.5593)
 H12A(0.7029) H12B(0.7263) H12C(0.6552) H13A(0.742) H13B(0.7828) H13C(0.7281)
 H14A(0.6418) H14B(0.7135) H14C(0.6936) H15A(0.5587) H15B(0.6264) H15C(0.5871)
 H17(0.4776) H18(0.4682) H19(0.5037) H20(0.5503) H21(0.5604) H23(0.5963)
 H24(0.6561) H25(0.7097) H26(0.7034) H27(0.6438) H29(0.5362) H30(0.5096)
 H31(0.4413) H32(0.397) H33(0.4242) H35(0.2842) H36(0.2401) H37(0.2646)
 H38(0.3357) H39(0.3812) H41(0.4771) H42(0.4959) H43(0.4269) H44(0.3392)
 H45(0.3211) H47(0.2247) H48(0.1384) H49(0.155) H50(0.2577) H51(0.3446)
 Fixed Z: H2(0.1706) H4(0.3977) H11A(0.3584) H11B(0.4622) H11C(0.4434)
 H12A(0.2043) H12B(0.2676) H12C(0.2311) H13A(0.339) H13B(0.3176) H13C(0.248)
 H14A(0.5496) H14B(0.561) H14C(0.4762) H15A(0.5739) H15B(0.6226) H15C(0.605)
 H17(0.3035) H18(0.2189) H19(0.064) H20(-0.0044) H21(0.078) H23(0.0886)
 H24(0.0189) H25(0.1111) H26(0.274) H27(0.3445) H29(0.532) H30(0.6893)
 H31(0.7609) H32(0.6715) H33(0.5141) H35(0.0735) H36(-0.045) H37(-0.0547)
 H38(0.0502) H39(0.1687) H41(0.1261) H42(0.0724) H43(0.1136) H44(0.2103)
 H45(0.2658) H47(0.2532) H48(0.3548) H49(0.5071) H50(0.5574) H51(0.4578)
;
_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
Sn1 Sn 0.72871(2) 0.37481(2) 0.25029(2) 0.01752(7) Uani 1 1 d . . . . .
Fe1 Fe 0.68692(3) 0.59356(2) 0.35786(3) 0.01574(10) Uani 1 1 d . . . . .
P1 P 0.65328(4) 0.45964(3) 0.33736(4) 0.01643(13) Uani 1 1 d . . . . .
C1 C 0.60698(18) 0.52439(12) 0.25430(17) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.67219(19) 0.56467(12) 0.22121(17) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.6423 0.5951 0.1706 0.021 Uiso 1 1 calc R . . . .
C3 C 0.77579(18) 0.57190(12) 0.26785(18) 0.0181(5) Uani 1 1 d . . . . .
C4 C 0.81617(18) 0.54458(12) 0.35904(17) 0.0180(5) Uani 1 1 d . . . . .
H4 H 0.8793 0.5623 0.3977 0.022 Uiso 1 1 calc R . . . .
C5 C 0.76033(18) 0.50474(12) 0.40503(17) 0.0171(5) Uani 1 1 d . . . . .
C6 C 0.5759(2) 0.63146(14) 0.4135(2) 0.0328(7) Uani 1 1 d . . . . .
C7 C 0.5913(2) 0.67106(14) 0.3390(2) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.6912(2) 0.69377(13) 0.3670(2) 0.0249(6) Uani 1 1 d . . . . .
C9 C 0.7379(2) 0.66666(13) 0.4572(2) 0.0270(6) Uani 1 1 d . . . . .
C10 C 0.6660(3) 0.62886(13) 0.4851(2) 0.0317(7) Uani 1 1 d . . . . .
C11 C 0.4795(3) 0.6025(2) 0.4200(4) 0.0684(15) Uani 1 1 d . . . . .
H11A H 0.4329 0.6020 0.3584 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.4525 0.6276 0.4622 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.4910 0.5593 0.4434 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.5127(3) 0.6906(2) 0.2528(3) 0.0576(12) Uani 1 1 d . . . . .
H12A H 0.5436 0.7029 0.2043 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.4758 0.7263 0.2676 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.4682 0.6552 0.2311 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.7354(3) 0.74084(16) 0.3131(3) 0.0547(11) Uani 1 1 d . . . . .
H13A H 0.8067 0.7420 0.3390 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.7081 0.7828 0.3176 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.7200 0.7281 0.2480 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.8424(3) 0.68012(18) 0.5163(3) 0.0573(12) Uani 1 1 d . . . . .
H14A H 0.8702 0.6418 0.5496 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.8407 0.7135 0.5610 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.8830 0.6936 0.4762 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.6822(5) 0.59742(19) 0.5803(3) 0.0652(14) Uani 1 1 d . . . . .
H15A H 0.6432 0.5587 0.5739 0.098 Uiso 1 1 calc GR . . . .
H15B H 0.6619 0.6264 0.6226 0.098 Uiso 1 1 calc GR . . . .
H15C H 0.7517 0.5871 0.6050 0.098 Uiso 1 1 calc GR . . . .
C16 C 0.49923(18) 0.52096(11) 0.20140(17) 0.0177(5) Uani 1 1 d . . . . .
C17 C 0.42897(19) 0.49267(13) 0.24164(18) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.4493 0.4776 0.3035 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3288(2) 0.48661(14) 0.1907(2) 0.0250(6) Uani 1 1 d . . . . .
H18 H 0.2830 0.4682 0.2189 0.030 Uiso 1 1 calc R . . . .
C19 C 0.2977(2) 0.50797(14) 0.0983(2) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.2312 0.5037 0.0640 0.035 Uiso 1 1 calc R . . . .
C20 C 0.3657(2) 0.53558(15) 0.0576(2) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.3445 0.5503 -0.0044 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4660(2) 0.54205(13) 0.10728(19) 0.0251(6) Uani 1 1 d . . . . .
H21 H 0.5111 0.5604 0.0780 0.030 Uiso 1 1 calc R . . . .
C22 C 0.8390(2) 0.61309(12) 0.22486(19) 0.0208(5) Uani 1 1 d . . . . .
C23 C 0.8181(2) 0.61762(13) 0.1264(2) 0.0256(6) Uani 1 1 d . . . . .
H23 H 0.7628 0.5963 0.0886 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8789(2) 0.65358(14) 0.0844(2) 0.0326(7) Uani 1 1 d . . . . .
H24 H 0.8641 0.6561 0.0189 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9616(2) 0.68574(14) 0.1395(2) 0.0341(7) Uani 1 1 d . . . . .
H25 H 1.0022 0.7097 0.1111 0.041 Uiso 1 1 calc R . . . .
C26 C 0.9833(2) 0.68189(14) 0.2367(2) 0.0312(7) Uani 1 1 d . . . . .
H26 H 1.0386 0.7034 0.2740 0.037 Uiso 1 1 calc R . . . .
C27 C 0.9228(2) 0.64601(13) 0.2789(2) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.9383 0.6438 0.3445 0.031 Uiso 1 1 calc R . . . .
C28 C 0.80423(18) 0.48527(12) 0.50516(17) 0.0181(5) Uani 1 1 d . . . . .
C29 C 0.89645(19) 0.50901(13) 0.55978(18) 0.0216(5) Uani 1 1 d . . . . .
H29 H 0.9337 0.5362 0.5320 0.026 Uiso 1 1 calc R . . . .
C30 C 0.9328(2) 0.49266(13) 0.65429(19) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.9935 0.5096 0.6893 0.029 Uiso 1 1 calc R . . . .
C31 C 0.8803(2) 0.45149(14) 0.69717(19) 0.0263(6) Uani 1 1 d . . . . .
H31 H 0.9045 0.4413 0.7609 0.032 Uiso 1 1 calc R . . . .
C32 C 0.7909(2) 0.42559(14) 0.64390(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 0.7555 0.3970 0.6715 0.032 Uiso 1 1 calc R . . . .
C33 C 0.7540(2) 0.44225(13) 0.54905(18) 0.0225(5) Uani 1 1 d . . . . .
H33 H 0.6942 0.4242 0.5141 0.027 Uiso 1 1 calc R . . . .
C34 C 0.6120(2) 0.33744(12) 0.13515(18) 0.0223(5) Uani 1 1 d . . . . .
C35 C 0.6332(3) 0.29491(15) 0.0698(2) 0.0319(6) Uani 1 1 d . . . . .
H35 H 0.6992 0.2842 0.0735 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5557(3) 0.26819(17) -0.0015(2) 0.0442(9) Uani 1 1 d . . . . .
H36 H 0.5707 0.2401 -0.0450 0.053 Uiso 1 1 calc R . . . .
C37 C 0.4577(3) 0.28311(19) -0.0078(2) 0.0466(9) Uani 1 1 d . . . . .
H37 H 0.4065 0.2646 -0.0547 0.056 Uiso 1 1 calc R . . . .
C38 C 0.4360(2) 0.32514(17) 0.0549(2) 0.0402(8) Uani 1 1 d . . . . .
H38 H 0.3697 0.3357 0.0502 0.048 Uiso 1 1 calc R . . . .
C39 C 0.5122(2) 0.35250(14) 0.1264(2) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.4961 0.3812 0.1687 0.035 Uiso 1 1 calc R . . . .
C40 C 0.85874(19) 0.39635(12) 0.20040(18) 0.0199(5) Uani 1 1 d . . . . .
C41 C 0.8630(2) 0.44915(12) 0.14302(18) 0.0211(5) Uani 1 1 d . . . . .
H41 H 0.8089 0.4771 0.1261 0.025 Uiso 1 1 calc R . . . .
C42 C 0.9466(2) 0.46059(14) 0.11074(19) 0.0265(6) Uani 1 1 d . . . . .
H42 H 0.9480 0.4959 0.0724 0.032 Uiso 1 1 calc R . . . .
C43 C 1.0280(2) 0.41937(15) 0.1356(2) 0.0303(6) Uani 1 1 d . . . . .
H43 H 1.0839 0.4269 0.1136 0.036 Uiso 1 1 calc R . . . .
C44 C 1.0258(2) 0.36695(14) 0.1935(2) 0.0312(6) Uani 1 1 d . . . . .
H44 H 1.0803 0.3392 0.2103 0.037 Uiso 1 1 calc R . . . .
C45 C 0.9422(2) 0.35594(13) 0.2261(2) 0.0252(6) Uani 1 1 d . . . . .
H45 H 0.9417 0.3211 0.2658 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7784(2) 0.29462(13) 0.34410(18) 0.0222(5) Uani 1 1 d . . . . .
C47 C 0.7510(2) 0.23190(13) 0.3147(2) 0.0262(6) Uani 1 1 d . . . . .
H47 H 0.7125 0.2247 0.2532 0.031 Uiso 1 1 calc R . . . .
C48 C 0.7801(2) 0.17977(15) 0.3755(2) 0.0344(7) Uani 1 1 d . . . . .
H48 H 0.7601 0.1384 0.3548 0.041 Uiso 1 1 calc R . . . .
C49 C 0.8385(3) 0.18963(16) 0.4663(2) 0.0368(7) Uani 1 1 d . . . . .
H49 H 0.8580 0.1550 0.5071 0.044 Uiso 1 1 calc R . . . .
C50 C 0.8679(3) 0.25118(17) 0.4963(2) 0.0365(7) Uani 1 1 d . . . . .
H50 H 0.9079 0.2577 0.5574 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8385(2) 0.30345(15) 0.4365(2) 0.0312(6) Uani 1 1 d . . . . .
H51 H 0.8589 0.3446 0.4578 0.037 Uiso 1 1 calc R . . . .


_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
Sn1 P1 2.5610(7) . ?
Sn1 C34 2.149(3) . ?
Sn1 C40 2.168(3) . ?
Sn1 C46 2.155(3) . ?
Fe1 P1 2.8257(7) . ?
Fe1 C1 2.170(2) . ?
Fe1 C2 2.052(2) . ?
Fe1 C3 2.084(3) . ?
Fe1 C4 2.058(3) . ?
Fe1 C5 2.133(2) . ?
Fe1 C6 2.082(3) . ?
Fe1 C7 2.059(3) . ?
Fe1 C8 2.088(3) . ?
Fe1 C9 2.094(3) . ?
Fe1 C10 2.099(3) . ?
P1 C1 1.815(2) . ?
P1 C5 1.812(2) . ?
C1 C2 1.411(4) . ?
C1 C16 1.491(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.425(4) . ?
C3 C4 1.424(3) . ?
C3 C22 1.483(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.422(3) . ?
C5 C28 1.489(3) . ?
C6 C7 1.430(5) . ?
C6 C10 1.403(5) . ?
C6 C11 1.493(4) . ?
C7 C8 1.417(4) . ?
C7 C12 1.488(4) . ?
C8 C9 1.426(4) . ?
C8 C13 1.490(4) . ?
C9 C10 1.414(4) . ?
C9 C14 1.504(4) . ?
C10 C15 1.505(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.398(4) . ?
C16 C21 1.405(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(4) . ?
C22 C27 1.399(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(3) . ?
C28 C33 1.393(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(4) . ?
C34 C39 1.391(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.361(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(4) . ?
C40 C45 1.398(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(4) . ?
C46 C51 1.401(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Sn1 P1 108.61(8) . . ?
C34 Sn1 C40 109.20(10) . . ?
C34 Sn1 C46 105.56(10) . . ?
C40 Sn1 P1 120.99(7) . . ?
C46 Sn1 P1 108.50(7) . . ?
C46 Sn1 C40 102.88(10) . . ?
C1 Fe1 P1 39.96(6) . . ?
C2 Fe1 P1 68.72(7) . . ?
C2 Fe1 C1 38.94(10) . . ?
C2 Fe1 C3 40.30(10) . . ?
C2 Fe1 C4 73.85(10) . . ?
C2 Fe1 C5 88.75(10) . . ?
C2 Fe1 C6 127.16(12) . . ?
C2 Fe1 C7 101.87(11) . . ?
C2 Fe1 C8 110.39(11) . . ?
C2 Fe1 C9 145.12(11) . . ?
C2 Fe1 C10 166.37(12) . . ?
C3 Fe1 P1 80.13(7) . . ?
C3 Fe1 C1 71.98(10) . . ?
C3 Fe1 C5 72.95(10) . . ?
C3 Fe1 C8 104.16(10) . . ?
C3 Fe1 C9 116.86(11) . . ?
C3 Fe1 C10 152.44(12) . . ?
C4 Fe1 P1 68.42(7) . . ?
C4 Fe1 C1 87.64(10) . . ?
C4 Fe1 C3 40.21(10) . . ?
C4 Fe1 C5 39.62(10) . . ?
C4 Fe1 C6 156.69(12) . . ?
C4 Fe1 C8 118.91(10) . . ?
C4 Fe1 C9 102.84(10) . . ?
C4 Fe1 C10 119.56(12) . . ?
C5 Fe1 P1 39.87(6) . . ?
C5 Fe1 C1 76.35(9) . . ?
C6 Fe1 P1 107.23(8) . . ?
C6 Fe1 C1 103.45(11) . . ?
C6 Fe1 C3 162.97(12) . . ?
C6 Fe1 C5 122.64(12) . . ?
C6 Fe1 C8 66.96(11) . . ?
C6 Fe1 C9 66.38(12) . . ?
C6 Fe1 C10 39.21(14) . . ?
C7 Fe1 P1 132.43(9) . . ?
C7 Fe1 C1 103.54(10) . . ?
C7 Fe1 C3 123.60(11) . . ?
C7 Fe1 C4 156.52(11) . . ?
C7 Fe1 C5 162.94(11) . . ?
C7 Fe1 C6 40.41(13) . . ?
C7 Fe1 C8 39.97(11) . . ?
C7 Fe1 C9 67.10(11) . . ?
C7 Fe1 C10 66.94(12) . . ?
C8 Fe1 P1 172.40(8) . . ?
C8 Fe1 C1 134.97(10) . . ?
C8 Fe1 C5 147.17(10) . . ?
C8 Fe1 C9 39.88(11) . . ?
C8 Fe1 C10 66.57(11) . . ?
C9 Fe1 P1 143.57(8) . . ?
C9 Fe1 C1 169.46(11) . . ?
C9 Fe1 C5 111.06(10) . . ?
C9 Fe1 C10 39.41(12) . . ?
C10 Fe1 P1 112.40(8) . . ?
C10 Fe1 C1 133.57(12) . . ?
C10 Fe1 C5 100.45(11) . . ?
Sn1 P1 Fe1 130.83(3) . . ?
C1 P1 Sn1 107.08(8) . . ?
C1 P1 Fe1 50.17(8) . . ?
C5 P1 Sn1 104.21(8) . . ?
C5 P1 Fe1 49.00(8) . . ?
C5 P1 C1 94.34(11) . . ?
P1 C1 Fe1 89.88(10) . . ?
C2 C1 Fe1 66.01(14) . . ?
C2 C1 P1 121.82(19) . . ?
C2 C1 C16 119.7(2) . . ?
C16 C1 Fe1 130.56(17) . . ?
C16 C1 P1 116.11(18) . . ?
Fe1 C2 H2 117.7 . . ?
C1 C2 Fe1 75.05(14) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 123.7(2) . . ?
C3 C2 Fe1 71.07(15) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 Fe1 68.63(15) . . ?
C2 C3 C22 119.5(2) . . ?
C4 C3 Fe1 68.92(14) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 C22 120.1(2) . . ?
C22 C3 Fe1 131.57(18) . . ?
Fe1 C4 H4 117.4 . . ?
C3 C4 Fe1 70.87(14) . . ?
C3 C4 H4 117.4 . . ?
C5 C4 Fe1 73.02(14) . . ?
C5 C4 C3 123.5(2) . . ?
C5 C4 H4 117.4 . . ?
P1 C5 Fe1 91.13(10) . . ?
C4 C5 Fe1 67.36(14) . . ?
C4 C5 P1 120.78(18) . . ?
C4 C5 C28 119.8(2) . . ?
C28 C5 Fe1 126.12(17) . . ?
C28 C5 P1 117.36(18) . . ?
C7 C6 Fe1 68.90(16) . . ?
C7 C6 C11 126.9(4) . . ?
C10 C6 Fe1 71.02(18) . . ?
C10 C6 C7 108.0(3) . . ?
C10 C6 C11 124.8(4) . . ?
C11 C6 Fe1 130.0(2) . . ?
C6 C7 Fe1 70.69(17) . . ?
C6 C7 C12 125.6(3) . . ?
C8 C7 Fe1 71.11(15) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 C12 126.3(3) . . ?
C12 C7 Fe1 128.8(2) . . ?
C7 C8 Fe1 68.92(16) . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 C13 125.1(3) . . ?
C9 C8 Fe1 70.31(15) . . ?
C9 C8 C13 127.2(3) . . ?
C13 C8 Fe1 129.1(2) . . ?
C8 C9 Fe1 69.81(15) . . ?
C8 C9 C14 126.2(3) . . ?
C10 C9 Fe1 70.48(16) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 125.6(3) . . ?
C14 C9 Fe1 129.1(2) . . ?
C6 C10 Fe1 69.77(17) . . ?
C6 C10 C9 108.5(3) . . ?
C6 C10 C15 126.4(4) . . ?
C9 C10 Fe1 70.12(17) . . ?
C9 C10 C15 124.7(4) . . ?
C15 C10 Fe1 130.8(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 121.0(2) . . ?
C17 C16 C21 117.7(2) . . ?
C21 C16 C1 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C3 119.7(2) . . ?
C27 C22 C3 122.5(2) . . ?
C27 C22 C23 117.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C5 122.5(2) . . ?
C33 C28 C5 120.5(2) . . ?
C33 C28 C29 117.0(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(2) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.8(2) . . ?
C32 C33 H33 119.1 . . ?
C35 C34 Sn1 121.2(2) . . ?
C39 C34 Sn1 120.9(2) . . ?
C39 C34 C35 117.9(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.8(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 Sn1 122.74(19) . . ?
C41 C40 C45 118.0(3) . . ?
C45 C40 Sn1 119.2(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 Sn1 120.77(19) . . ?
C47 C46 C51 117.7(3) . . ?
C51 C46 Sn1 121.6(2) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(3) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(3) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.5(3) . . ?
C50 C51 H51 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C1 Fe1 -129.38(6) . . . . ?
Sn1 P1 C1 C2 -68.0(2) . . . . ?
Sn1 P1 C1 C16 94.32(18) . . . . ?
Sn1 P1 C5 Fe1 132.34(6) . . . . ?
Sn1 P1 C5 C4 68.2(2) . . . . ?
Sn1 P1 C5 C28 -95.28(19) . . . . ?
Sn1 C34 C35 C36 176.3(2) . . . . ?
Sn1 C34 C39 C38 -176.1(2) . . . . ?
Sn1 C40 C41 C42 -178.54(19) . . . . ?
Sn1 C40 C45 C44 178.1(2) . . . . ?
Sn1 C46 C47 C48 -178.0(2) . . . . ?
Sn1 C46 C51 C50 178.6(2) . . . . ?
Fe1 P1 C1 C2 61.33(18) . . . . ?
Fe1 P1 C1 C16 -136.3(2) . . . . ?
Fe1 P1 C5 C4 -64.13(19) . . . . ?
Fe1 P1 C5 C28 132.4(2) . . . . ?
Fe1 C1 C2 C3 54.5(2) . . . . ?
Fe1 C1 C16 C17 -83.9(3) . . . . ?
Fe1 C1 C16 C21 100.5(3) . . . . ?
Fe1 C2 C3 C4 47.6(2) . . . . ?
Fe1 C2 C3 C22 -126.7(2) . . . . ?
Fe1 C3 C4 C5 53.1(2) . . . . ?
Fe1 C3 C22 C23 -119.2(3) . . . . ?
Fe1 C3 C22 C27 63.7(3) . . . . ?
Fe1 C4 C5 P1 77.08(17) . . . . ?
Fe1 C4 C5 C28 -119.8(2) . . . . ?
Fe1 C5 C28 C29 -77.0(3) . . . . ?
Fe1 C5 C28 C33 102.6(3) . . . . ?
Fe1 C6 C7 C8 -61.81(19) . . . . ?
Fe1 C6 C7 C12 124.5(3) . . . . ?
Fe1 C6 C10 C9 59.6(2) . . . . ?
Fe1 C6 C10 C15 -126.4(3) . . . . ?
Fe1 C7 C8 C9 -59.89(19) . . . . ?
Fe1 C7 C8 C13 123.7(3) . . . . ?
Fe1 C8 C9 C10 -60.40(19) . . . . ?
Fe1 C8 C9 C14 124.3(3) . . . . ?
Fe1 C9 C10 C6 -59.4(2) . . . . ?
Fe1 C9 C10 C15 126.5(3) . . . . ?
P1 C1 C2 Fe1 -73.81(17) . . . . ?
P1 C1 C2 C3 -19.4(4) . . . . ?
P1 C1 C16 C17 30.7(3) . . . . ?
P1 C1 C16 C21 -144.9(2) . . . . ?
P1 C5 C28 C29 169.1(2) . . . . ?
P1 C5 C28 C33 -11.3(3) . . . . ?
C1 P1 C5 Fe1 23.49(11) . . . . ?
C1 P1 C5 C4 -40.6(2) . . . . ?
C1 P1 C5 C28 155.9(2) . . . . ?
C1 C2 C3 Fe1 -56.2(2) . . . . ?
C1 C2 C3 C4 -8.6(4) . . . . ?
C1 C2 C3 C22 177.1(2) . . . . ?
C1 C16 C17 C18 -176.9(2) . . . . ?
C1 C16 C21 C20 176.9(3) . . . . ?
C2 C1 C16 C17 -166.5(2) . . . . ?
C2 C1 C16 C21 17.8(4) . . . . ?
C2 C3 C4 Fe1 -47.5(2) . . . . ?
C2 C3 C4 C5 5.6(4) . . . . ?
C2 C3 C22 C23 -32.5(4) . . . . ?
C2 C3 C22 C27 150.4(3) . . . . ?
C3 C4 C5 Fe1 -52.2(2) . . . . ?
C3 C4 C5 P1 24.9(3) . . . . ?
C3 C4 C5 C28 -172.0(2) . . . . ?
C3 C22 C23 C24 -177.1(3) . . . . ?
C3 C22 C27 C26 177.1(3) . . . . ?
C4 C3 C22 C23 153.1(3) . . . . ?
C4 C3 C22 C27 -23.9(4) . . . . ?
C4 C5 C28 C29 5.4(4) . . . . ?
C4 C5 C28 C33 -175.0(2) . . . . ?
C5 P1 C1 Fe1 -23.06(11) . . . . ?
C5 P1 C1 C2 38.3(2) . . . . ?
C5 P1 C1 C16 -159.4(2) . . . . ?
C5 C28 C29 C30 176.5(2) . . . . ?
C5 C28 C33 C32 -176.8(3) . . . . ?
C6 C7 C8 Fe1 61.54(19) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C13 -174.8(3) . . . . ?
C7 C6 C10 Fe1 -59.18(19) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
C7 C6 C10 C15 174.4(3) . . . . ?
C7 C8 C9 Fe1 59.02(19) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C7 C8 C9 C14 -176.7(3) . . . . ?
C8 C9 C10 Fe1 59.98(19) . . . . ?
C8 C9 C10 C6 0.6(3) . . . . ?
C8 C9 C10 C15 -173.5(3) . . . . ?
C10 C6 C7 Fe1 60.5(2) . . . . ?
C10 C6 C7 C8 -1.3(3) . . . . ?
C10 C6 C7 C12 -175.0(3) . . . . ?
C11 C6 C7 Fe1 -124.8(3) . . . . ?
C11 C6 C7 C8 173.4(3) . . . . ?
C11 C6 C7 C12 -0.3(5) . . . . ?
C11 C6 C10 Fe1 126.0(3) . . . . ?
C11 C6 C10 C9 -174.4(3) . . . . ?
C11 C6 C10 C15 -0.4(5) . . . . ?
C12 C7 C8 Fe1 -124.8(3) . . . . ?
C12 C7 C8 C9 175.3(3) . . . . ?
C12 C7 C8 C13 -1.1(5) . . . . ?
C13 C8 C9 Fe1 -124.7(3) . . . . ?
C13 C8 C9 C10 174.9(3) . . . . ?
C13 C8 C9 C14 -0.3(5) . . . . ?
C14 C9 C10 Fe1 -124.7(3) . . . . ?
C14 C9 C10 C6 175.9(3) . . . . ?
C14 C9 C10 C15 1.8(5) . . . . ?
C16 C1 C2 Fe1 124.4(2) . . . . ?
C16 C1 C2 C3 178.9(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C16 C21 C20 1.1(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
C21 C16 C17 C18 -1.1(4) . . . . ?
C22 C3 C4 Fe1 126.8(2) . . . . ?
C22 C3 C4 C5 179.9(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C29 C28 C33 C32 2.8(4) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C28 -0.6(4) . . . . ?
C33 C28 C29 C30 -3.1(4) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C34 0.0(5) . . . . ?
C39 C34 C35 C36 -0.5(4) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C41 C40 C45 C44 -1.8(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C40 1.1(4) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
C46 C47 C48 C49 -1.0(5) . . . . ?
C47 C46 C51 C50 -1.0(4) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C51 0.7(5) . . . . ?
C49 C50 C51 C46 -0.1(5) . . . . ?
C51 C46 C47 C48 1.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
-9 2 0 0.1336 -9.0000 1.9996 0.0000 -0.1841 -0.8838 0.5316
7 1 -7 0.1124 7.0000 1.0000 -7.0000 -0.0105 0.1287 -0.9433
-7 0 7 0.1493 -7.0000 0.0000 7.0000 -0.0635 -0.1288 0.9382
6 -3 4 0.1476 6.0000 -2.9995 4.0000 0.2259 0.9085 -0.0506
-1 -13 1 0.0631 -1.0000 -13.0001 1.0001 0.9525 -0.0173 0.2001
0 13 0 0.0558 -0.0000 13.0001 -0.0001 -0.9616 -0.0011 -0.0660
-6 -7 7 0.1320 -6.0000 -7.0000 7.0000 0.4583 -0.0300 0.9136
-6 6 7 0.1501 -6.0000 6.0001 6.9999 -0.5033 -0.0311 0.8475
5 -9 -6 0.1044 5.0000 -9.0001 -5.9999 0.7161 0.0130 -0.6983
7 6 3 0.1367 7.0000 6.0005 2.9999 -0.4308 0.9261 -0.2304
-8 -6 0 0.1202 -8.0000 -6.0004 0.0001 0.4116 -0.7849 0.5121
2 6 7 0.1671 2.0000 6.0005 6.9999 -0.4711 0.7543 0.3659

_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_cmh032_ap
_database_code_depnum_ccdc_archive 'CCDC 1448681'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 B Fe O2 P, C6 H12 O3'
_chemical_formula_sum            'C45 H48 B Fe O5 P'
_chemical_formula_weight         766.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H20FeBPO2
_chemical_oxdiff_usercomment     Hexan-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4433(3)
_cell_length_b                   12.5938(3)
_cell_length_c                   15.2161(5)
_cell_angle_alpha                99.662(3)
_cell_angle_beta                 105.624(3)
_cell_angle_gamma                108.818(3)
_cell_volume                     1919.32(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10515
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4820
_cell_measurement_theta_min      4.3150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3822
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.1804
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14467
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.576
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  125.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   37.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064  -37.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  145.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800    0.0000   30.0000 119

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   28.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -60.0000 107

#__ type_ start__ end____ width___ exp.time_
 15 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 16 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega   11.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   57.0000  -60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151853000
_diffrn_orient_matrix_UB_12      0.0581064000
_diffrn_orient_matrix_UB_13      0.0914716000
_diffrn_orient_matrix_UB_21      -0.1507522000
_diffrn_orient_matrix_UB_22      -0.0623756000
_diffrn_orient_matrix_UB_23      -0.0458637000
_diffrn_orient_matrix_UB_31      0.0059049000
_diffrn_orient_matrix_UB_32      -0.1041587000
_diffrn_orient_matrix_UB_33      0.0389599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7176
_reflns_number_total             7380
_reflns_odcompleteness_completeness 99.01
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.064
_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)+(0.0534P)²+0.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.028) H2(0.028) H11A(0.059) H11B(0.059) H11C(0.059)
 H12A(0.059) H12B(0.059) H12C(0.059) H13A(0.047) H13B(0.047) H13C(0.047)
 H14A(0.048) H14B(0.048) H14C(0.048) H15A(0.054) H15B(0.054) H15C(0.054)
 H17(0.036) H18(0.04) H19(0.044) H20(0.043) H21(0.035) H23(0.034) H24(0.038)
 H25(0.044) H26(0.044) H27(0.036) H29(0.033) H30(0.038) H31(0.042) H32(0.042)
 H33(0.036) H35(0.045) H36(0.041) H37(0.037) H38(0.039) H40A(0.05) H40B(0.05)
 H41A(0.05) H41B(0.05) H42A(0.046) H42B(0.046) H43A(0.05) H43B(0.05)
 H44A(0.044) H44B(0.044) H45A(0.05) H45B(0.05)
 Fixed X: H4(0.1921) H2(0.2285) H11A(-0.1498) H11B(-0.2631) H11C(-0.124) H12A(-
 0.0942) H12B(-0.2421) H12C(-0.1456) H13A(-0.0131) H13B(-0.1631) H13C(-0.0572)
 H14A(0.0075) H14B(-0.1141) H14C(0.0229) H15A(-0.0847) H15B(-0.1929) H15C(-
 0.0438) H17(0.0956) H18(0.0373) H19(0.0393) H20(0.1024) H21(0.1644)
 H23(0.1772) H24(0.1944) H25(0.2653) H26(0.3278) H27(0.3186) H29(0.4966)
 H30(0.7107) H31(0.7892) H32(0.6506) H33(0.4363) H35(0.1336) H36(0.2157)
 H37(0.3747) H38(0.4598) H40A(0.4975) H40B(0.3784) H41A(0.402) H41B(0.5145)
 H42A(0.6574) H42B(0.5498) H43A(0.6617) H43B(0.5323) H44A(0.5596) H44B(0.4241)
 H45A(0.4004) H45B(0.5288)
 Fixed Y: H4(0.6403) H2(0.8902) H11A(0.3856) H11B(0.3911) H11C(0.4155)
 H12A(0.584) H12B(0.5264) H12C(0.4647) H13A(0.8865) H13B(0.8168) H13C(0.7852)
 H14A(0.8719) H14B(0.883) H14C(0.928) H15A(0.5613) H15B(0.6139) H15C(0.6961)
 H17(0.4682) H18(0.2747) H19(0.1393) H20(0.1997) H21(0.3935) H23(0.7523)
 H24(0.8846) H25(1.0824) H26(1.1468) H27(1.0159) H29(0.9149) H30(0.9312)
 H31(0.8056) H32(0.6598) H33(0.6419) H35(0.9783) H36(1.0024) H37(0.9355)
 H38(0.8414) H40A(0.2639) H40B(0.2835) H41A(0.4533) H41B(0.4482) H42A(0.6273)
 H42B(0.6387) H43A(0.6761) H43B(0.5649) H44A(0.7985) H44B(0.6914) H45A(0.7069)
 H45B(0.8217)
 Fixed Z: H4(0.1889) H2(0.4149) H11A(0.2141) H11B(0.2517) H11C(0.3236)
 H12A(0.0655) H12B(0.0565) H12C(0.0892) H13A(0.2094) H13B(0.1504) H13C(0.117)
 H14A(0.456) H14B(0.3865) H14C(0.3732) H15A(0.4568) H15B(0.4467) H15C(0.4965)
 H17(0.1185) H18(0.0418) H19(0.1275) H20(0.2911) H21(0.3689) H23(0.1094)
 H24(0.0206) H25(0.094) H26(0.2574) H27(0.3473) H29(0.4232) H30(0.4453)
 H31(0.5142) H32(0.5565) H33(0.5329) H35(0.7149) H36(0.8783) H37(0.9414)
 H38(0.844) H40A(0.7273) H40B(0.7497) H41A(0.7115) H41B(0.6725) H42A(0.7929)
 H42B(0.7105) H43A(0.9477) H43B(0.9229) H44A(0.9932) H44B(0.96) H45A(1.1059)
 H45B(1.154)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.06189(2) 0.67511(2) 0.30623(2) 0.02190(8) Uani 1 1 d . . . . .
P1 P 0.17553(4) 0.61508(3) 0.42152(3) 0.02449(10) Uani 1 1 d . . . . .
O1 O 0.37873(11) 0.80509(10) 0.65099(8) 0.0294(2) Uani 1 1 d . . . . .
O2 O 0.21906(11) 0.87031(11) 0.58717(8) 0.0309(2) Uani 1 1 d . . . . .
C5 C 0.18078(15) 0.57885(13) 0.30446(10) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.21421(14) 0.66653(13) 0.25787(10) 0.0235(3) Uani 1 1 d . . . . .
H4 H 0.1921 0.6403 0.1889 0.028 Uiso 1 1 calc R . . . .
C3 C 0.23365(14) 0.78469(13) 0.29718(11) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.23558(14) 0.81565(13) 0.39269(10) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.2285 0.8902 0.4149 0.028 Uiso 1 1 calc R . . . .
C1 C 0.30519(15) 0.76894(13) 0.46798(11) 0.0246(3) Uani 1 1 d . . . . .
C6 C -0.12832(15) 0.55206(15) 0.26990(12) 0.0302(3) Uani 1 1 d . . . . .
C7 C -0.11928(15) 0.60331(14) 0.19380(12) 0.0290(3) Uani 1 1 d . . . . .
C8 C -0.08369(15) 0.72590(14) 0.22905(11) 0.0269(3) Uani 1 1 d . . . . .
C9 C -0.06928(15) 0.75095(14) 0.32738(12) 0.0270(3) Uani 1 1 d . . . . .
C10 C -0.09757(15) 0.64366(15) 0.35262(12) 0.0288(3) Uani 1 1 d . . . . .
C11 C -0.17009(18) 0.42461(16) 0.26434(15) 0.0391(4) Uani 1 1 d . . . . .
H11A H -0.1498 0.3856 0.2141 0.059 Uiso 1 1 calc GR . . . .
H11B H -0.2631 0.3911 0.2517 0.059 Uiso 1 1 calc GR . . . .
H11C H -0.1240 0.4155 0.3236 0.059 Uiso 1 1 calc GR . . . .
C12 C -0.15336(19) 0.53878(17) 0.09206(13) 0.0393(4) Uani 1 1 d . . . . .
H12A H -0.0942 0.5840 0.0655 0.059 Uiso 1 1 calc GR . . . .
H12B H -0.2421 0.5264 0.0565 0.059 Uiso 1 1 calc GR . . . .
H12C H -0.1456 0.4647 0.0892 0.059 Uiso 1 1 calc GR . . . .
C13 C -0.07885(17) 0.81124(15) 0.17129(12) 0.0314(3) Uani 1 1 d . . . . .
H13A H -0.0131 0.8865 0.2094 0.047 Uiso 1 1 calc GR . . . .
H13B H -0.1631 0.8168 0.1504 0.047 Uiso 1 1 calc GR . . . .
H13C H -0.0572 0.7852 0.1170 0.047 Uiso 1 1 calc GR . . . .
C14 C -0.03516(17) 0.86910(15) 0.39155(12) 0.0318(3) Uani 1 1 d . . . . .
H14A H 0.0075 0.8719 0.4560 0.048 Uiso 1 1 calc GR . . . .
H14B H -0.1141 0.8830 0.3865 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.0229 0.9280 0.3732 0.048 Uiso 1 1 calc GR . . . .
C15 C -0.10544(18) 0.62726(17) 0.44662(13) 0.0359(4) Uani 1 1 d . . . . .
H15A H -0.0847 0.5613 0.4568 0.054 Uiso 1 1 calc GR . . . .
H15B H -0.1929 0.6139 0.4467 0.054 Uiso 1 1 calc GR . . . .
H15C H -0.0438 0.6961 0.4965 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.13776(15) 0.45380(14) 0.25292(11) 0.0252(3) Uani 1 1 d . . . . .
C17 C 0.09809(16) 0.41503(14) 0.15390(12) 0.0303(3) Uani 1 1 d . . . . .
H17 H 0.0956 0.4682 0.1185 0.036 Uiso 1 1 calc R . . . .
C18 C 0.06236(17) 0.29851(15) 0.10769(12) 0.0336(4) Uani 1 1 d . . . . .
H18 H 0.0373 0.2747 0.0418 0.040 Uiso 1 1 calc R . . . .
C19 C 0.06370(18) 0.21734(15) 0.15869(13) 0.0366(4) Uani 1 1 d . . . . .
H19 H 0.0393 0.1393 0.1275 0.044 Uiso 1 1 calc R . . . .
C20 C 0.10159(18) 0.25368(15) 0.25632(13) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.1024 0.1997 0.2911 0.043 Uiso 1 1 calc R . . . .
C21 C 0.13857(16) 0.37039(14) 0.30298(12) 0.0294(3) Uani 1 1 d . . . . .
H21 H 0.1644 0.3935 0.3689 0.035 Uiso 1 1 calc R . . . .
C22 C 0.24349(14) 0.86818(13) 0.23852(11) 0.0246(3) Uani 1 1 d . . . . .
C23 C 0.20788(16) 0.83151(14) 0.13982(11) 0.0280(3) Uani 1 1 d . . . . .
H23 H 0.1772 0.7523 0.1094 0.034 Uiso 1 1 calc R . . . .
C24 C 0.21737(16) 0.91094(15) 0.08614(12) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.1944 0.8846 0.0206 0.038 Uiso 1 1 calc R . . . .
C25 C 0.26100(18) 1.02927(16) 0.12999(13) 0.0364(4) Uani 1 1 d . . . . .
H25 H 0.2653 1.0824 0.0940 0.044 Uiso 1 1 calc R . . . .
C26 C 0.29799(18) 1.06745(15) 0.22757(13) 0.0363(4) Uani 1 1 d . . . . .
H26 H 0.3278 1.1468 0.2574 0.044 Uiso 1 1 calc R . . . .
C27 C 0.29113(16) 0.98847(14) 0.28149(12) 0.0298(3) Uani 1 1 d . . . . .
H27 H 0.3186 1.0159 0.3473 0.036 Uiso 1 1 calc R . . . .
C28 C 0.44325(15) 0.77743(14) 0.47662(10) 0.0253(3) Uani 1 1 d . . . . .
C29 C 0.52700(16) 0.86358(14) 0.45016(11) 0.0279(3) Uani 1 1 d . . . . .
H29 H 0.4966 0.9149 0.4232 0.033 Uiso 1 1 calc R . . . .
C30 C 0.65593(16) 0.87362(15) 0.46364(12) 0.0320(4) Uani 1 1 d . . . . .
H30 H 0.7107 0.9312 0.4453 0.038 Uiso 1 1 calc R . . . .
C31 C 0.70273(17) 0.79808(17) 0.50423(12) 0.0354(4) Uani 1 1 d . . . . .
H31 H 0.7892 0.8056 0.5142 0.042 Uiso 1 1 calc R . . . .
C32 C 0.61990(17) 0.71120(17) 0.52987(12) 0.0348(4) Uani 1 1 d . . . . .
H32 H 0.6506 0.6598 0.5565 0.042 Uiso 1 1 calc R . . . .
C33 C 0.49130(16) 0.70078(15) 0.51587(11) 0.0299(3) Uani 1 1 d . . . . .
H33 H 0.4363 0.6419 0.5329 0.036 Uiso 1 1 calc R . . . .
C34 C 0.24957(16) 0.89602(14) 0.68518(11) 0.0278(3) Uani 1 1 d . . . . .
C35 C 0.19813(19) 0.95143(17) 0.74077(13) 0.0371(4) Uani 1 1 d . . . . .
H35 H 0.1336 0.9783 0.7149 0.045 Uiso 1 1 calc R . . . .
C36 C 0.24776(18) 0.96528(16) 0.83800(12) 0.0341(4) Uani 1 1 d . . . . .
H36 H 0.2157 1.0024 0.8783 0.041 Uiso 1 1 calc R . . . .
C37 C 0.34390(17) 0.92497(15) 0.87610(11) 0.0311(3) Uani 1 1 d . . . . .
H37 H 0.3747 0.9355 0.9414 0.037 Uiso 1 1 calc R . . . .
C38 C 0.39552(17) 0.86893(16) 0.81889(12) 0.0322(3) Uani 1 1 d . . . . .
H38 H 0.4598 0.8414 0.8440 0.039 Uiso 1 1 calc R . . . .
C39 C 0.34580(15) 0.85677(14) 0.72306(11) 0.0261(3) Uani 1 1 d . . . . .
B1 B 0.30060(17) 0.81530(15) 0.56839(12) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.54209(13) 0.42537(11) 0.80014(9) 0.0374(3) Uani 1 1 d . . . . .
O4 O 0.51944(13) 0.65943(12) 0.83194(9) 0.0379(3) Uani 1 1 d . . . . .
O5 O 0.55418(13) 0.69413(12) 1.07612(9) 0.0404(3) Uani 1 1 d . . . . .
C40 C 0.4724(2) 0.30270(16) 0.77531(13) 0.0418(4) Uani 1 1 d . . . . .
H40A H 0.4975 0.2639 0.7273 0.050 Uiso 1 1 calc R . . . .
H40B H 0.3784 0.2835 0.7497 0.050 Uiso 1 1 calc R . . . .
C41 C 0.4964(2) 0.47609(18) 0.72876(13) 0.0413(4) Uani 1 1 d . . . . .
H41A H 0.4020 0.4533 0.7115 0.050 Uiso 1 1 calc R . . . .
H41B H 0.5145 0.4482 0.6725 0.050 Uiso 1 1 calc R . . . .
C42 C 0.56350(19) 0.60658(17) 0.76433(13) 0.0386(4) Uani 1 1 d . . . . .
H42A H 0.6574 0.6273 0.7929 0.046 Uiso 1 1 calc R . . . .
H42B H 0.5498 0.6387 0.7105 0.046 Uiso 1 1 calc R . . . .
C43 C 0.5664(2) 0.64659(18) 0.92418(13) 0.0416(4) Uani 1 1 d . . . . .
H43A H 0.6617 0.6761 0.9477 0.050 Uiso 1 1 calc R . . . .
H43B H 0.5323 0.5649 0.9229 0.050 Uiso 1 1 calc R . . . .
C44 C 0.51878(19) 0.71583(17) 0.98692(13) 0.0371(4) Uani 1 1 d . . . . .
H44A H 0.5596 0.7985 0.9932 0.044 Uiso 1 1 calc R . . . .
H44B H 0.4241 0.6914 0.9600 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4951(2) 0.73702(16) 1.13735(14) 0.0414(4) Uani 1 1 d . . . . .
H45A H 0.4004 0.7069 1.1059 0.050 Uiso 1 1 calc R . . . .
H45B H 0.5288 0.8217 1.1540 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2783(4) . ?
Fe1 C5 2.0962(15) . ?
Fe1 C4 2.0921(15) . ?
Fe1 C3 2.0606(15) . ?
Fe1 C2 2.0867(15) . ?
Fe1 C6 2.0816(16) . ?
Fe1 C7 2.0984(16) . ?
Fe1 C8 2.1094(15) . ?
Fe1 C9 2.0860(16) . ?
Fe1 C10 2.0752(16) . ?
P1 C5 1.7853(15) . ?
P1 C1 1.8911(16) . ?
O1 C39 1.3818(19) . ?
O1 B1 1.385(2) . ?
O2 C34 1.3911(19) . ?
O2 B1 1.388(2) . ?
C5 C4 1.416(2) . ?
C5 C16 1.488(2) . ?
C4 H4 0.9800 . ?
C4 C3 1.427(2) . ?
C3 C2 1.432(2) . ?
C3 C22 1.486(2) . ?
C2 H2 0.9800 . ?
C2 C1 1.526(2) . ?
C1 C28 1.516(2) . ?
C1 B1 1.563(2) . ?
C6 C7 1.428(2) . ?
C6 C10 1.432(2) . ?
C6 C11 1.500(2) . ?
C7 C8 1.427(2) . ?
C7 C12 1.502(2) . ?
C8 C9 1.429(2) . ?
C8 C13 1.495(2) . ?
C9 C10 1.427(2) . ?
C9 C14 1.501(2) . ?
C10 C15 1.501(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(2) . ?
C16 C21 1.398(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(2) . ?
C22 C27 1.401(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(2) . ?
C28 C33 1.396(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(2) . ?
C34 C39 1.376(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(2) . ?
O3 C40 1.419(2) . ?
O3 C41 1.415(2) . ?
O4 C42 1.422(2) . ?
O4 C43 1.418(2) . ?
O5 C44 1.407(2) . ?
O5 C45 1.423(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C45 1.494(3) 2_667 ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.499(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.508(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C40 1.494(3) 2_667 ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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
C5 Fe1 P1 47.95(4) . . ?
C5 Fe1 C7 114.62(6) . . ?
C5 Fe1 C8 148.26(6) . . ?
C4 Fe1 P1 79.11(4) . . ?
C4 Fe1 C5 39.51(6) . . ?
C4 Fe1 C7 110.98(6) . . ?
C4 Fe1 C8 120.62(6) . . ?
C3 Fe1 P1 91.62(4) . . ?
C3 Fe1 C5 73.72(6) . . ?
C3 Fe1 C4 40.20(6) . . ?
C3 Fe1 C2 40.40(6) . . ?
C3 Fe1 C6 162.25(7) . . ?
C3 Fe1 C7 123.51(6) . . ?
C3 Fe1 C8 103.94(6) . . ?
C3 Fe1 C9 116.12(6) . . ?
C3 Fe1 C10 152.15(7) . . ?
C2 Fe1 P1 71.06(4) . . ?
C2 Fe1 C5 85.65(6) . . ?
C2 Fe1 C4 71.32(6) . . ?
C2 Fe1 C7 151.56(6) . . ?
C2 Fe1 C8 113.52(6) . . ?
C6 Fe1 P1 100.96(5) . . ?
C6 Fe1 C5 105.58(6) . . ?
C6 Fe1 C4 129.97(7) . . ?
C6 Fe1 C2 156.60(7) . . ?
C6 Fe1 C7 39.96(6) . . ?
C6 Fe1 C8 66.97(6) . . ?
C6 Fe1 C9 67.42(7) . . ?
C7 Fe1 P1 137.27(5) . . ?
C7 Fe1 C8 39.64(6) . . ?
C8 Fe1 P1 160.27(5) . . ?
C9 Fe1 P1 122.02(5) . . ?
C9 Fe1 C5 167.81(6) . . ?
C9 Fe1 C4 152.49(6) . . ?
C9 Fe1 C2 97.55(6) . . ?
C9 Fe1 C7 67.01(6) . . ?
C9 Fe1 C8 39.81(6) . . ?
C10 Fe1 P1 93.55(5) . . ?
C10 Fe1 C5 128.22(6) . . ?
C10 Fe1 C4 166.83(6) . . ?
C10 Fe1 C2 116.87(6) . . ?
C10 Fe1 C6 40.31(7) . . ?
C10 Fe1 C7 67.26(7) . . ?
C10 Fe1 C8 67.05(6) . . ?
C10 Fe1 C9 40.12(6) . . ?
C5 P1 Fe1 60.68(5) . . ?
C5 P1 C1 99.20(7) . . ?
C1 P1 Fe1 87.67(5) . . ?
C39 O1 B1 105.27(12) . . ?
B1 O2 C34 105.10(12) . . ?
P1 C5 Fe1 71.37(5) . . ?
C4 C5 Fe1 70.09(9) . . ?
C4 C5 P1 120.62(12) . . ?
C4 C5 C16 120.11(13) . . ?
C16 C5 Fe1 126.97(10) . . ?
C16 C5 P1 119.04(11) . . ?
Fe1 C4 H4 116.9 . . ?
C5 C4 Fe1 70.40(9) . . ?
C5 C4 H4 116.9 . . ?
C5 C4 C3 122.58(14) . . ?
C3 C4 Fe1 68.71(8) . . ?
C3 C4 H4 116.9 . . ?
C4 C3 Fe1 71.09(8) . . ?
C4 C3 C2 116.84(13) . . ?
C4 C3 C22 120.58(13) . . ?
C2 C3 Fe1 70.78(8) . . ?
C2 C3 C22 122.49(14) . . ?
C22 C3 Fe1 125.69(10) . . ?
Fe1 C2 H2 117.1 . . ?
C3 C2 Fe1 68.82(8) . . ?
C3 C2 H2 117.1 . . ?
C3 C2 C1 120.42(13) . . ?
C1 C2 Fe1 105.77(10) . . ?
C1 C2 H2 117.1 . . ?
C2 C1 P1 95.50(9) . . ?
C2 C1 B1 113.00(13) . . ?
C28 C1 P1 114.67(11) . . ?
C28 C1 C2 118.24(13) . . ?
C28 C1 B1 109.84(12) . . ?
B1 C1 P1 104.11(10) . . ?
C7 C6 Fe1 70.65(9) . . ?
C7 C6 C10 107.81(14) . . ?
C7 C6 C11 126.81(16) . . ?
C10 C6 Fe1 69.61(9) . . ?
C10 C6 C11 125.29(16) . . ?
C11 C6 Fe1 127.88(12) . . ?
C6 C7 Fe1 69.39(9) . . ?
C6 C7 C12 126.20(16) . . ?
C8 C7 Fe1 70.60(9) . . ?
C8 C7 C6 108.16(14) . . ?
C8 C7 C12 125.41(15) . . ?
C12 C7 Fe1 129.90(12) . . ?
C7 C8 Fe1 69.76(9) . . ?
C7 C8 C9 107.98(14) . . ?
C7 C8 C13 126.24(15) . . ?
C9 C8 Fe1 69.21(9) . . ?
C9 C8 C13 125.36(15) . . ?
C13 C8 Fe1 132.30(11) . . ?
C8 C9 Fe1 70.98(9) . . ?
C8 C9 C14 125.67(15) . . ?
C10 C9 Fe1 69.54(9) . . ?
C10 C9 C8 108.06(14) . . ?
C10 C9 C14 126.24(15) . . ?
C14 C9 Fe1 126.77(11) . . ?
C6 C10 Fe1 70.09(9) . . ?
C6 C10 C15 125.52(15) . . ?
C9 C10 Fe1 70.35(9) . . ?
C9 C10 C6 107.98(14) . . ?
C9 C10 C15 126.30(16) . . ?
C15 C10 Fe1 129.05(12) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C5 122.15(14) . . ?
C21 C16 C5 120.51(14) . . ?
C21 C16 C17 117.33(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.06(15) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.64(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.18(16) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.41(16) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.38(16) . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C3 122.25(14) . . ?
C23 C22 C27 117.34(14) . . ?
C27 C22 C3 120.41(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.40(15) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.20(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.31(16) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.56(16) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.16(15) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C1 121.76(14) . . ?
C29 C28 C33 118.33(15) . . ?
C33 C28 C1 119.85(14) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.70(16) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.21(16) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.62(16) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.14(16) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.99(16) . . ?
C32 C33 H33 119.5 . . ?
C35 C34 O2 128.97(15) . . ?
C35 C34 C39 122.11(15) . . ?
C39 C34 O2 108.91(14) . . ?
C34 C35 H35 121.8 . . ?
C34 C35 C36 116.45(16) . . ?
C36 C35 H35 121.8 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.47(16) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.54(15) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 122.0 . . ?
C39 C38 C37 116.10(16) . . ?
C39 C38 H38 122.0 . . ?
C34 C39 O1 109.50(13) . . ?
C34 C39 C38 122.32(15) . . ?
C38 C39 O1 128.18(15) . . ?
O1 B1 O2 111.21(14) . . ?
O1 B1 C1 123.27(14) . . ?
O2 B1 C1 125.52(14) . . ?
C41 O3 C40 112.95(14) . . ?
C43 O4 C42 114.53(14) . . ?
C44 O5 C45 112.87(15) . . ?
O3 C40 H40A 110.0 . . ?
O3 C40 H40B 110.0 . . ?
O3 C40 C45 108.33(15) . 2_667 ?
H40A C40 H40B 108.4 . . ?
C45 C40 H40A 110.0 2_667 . ?
C45 C40 H40B 110.0 2_667 . ?
O3 C41 H41A 109.7 . . ?
O3 C41 H41B 109.7 . . ?
O3 C41 C42 109.89(15) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
O4 C42 C41 114.47(16) . . ?
O4 C42 H42A 108.6 . . ?
O4 C42 H42B 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
O4 C43 H43A 110.4 . . ?
O4 C43 H43B 110.4 . . ?
O4 C43 C44 106.73(15) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O5 C44 C43 106.84(15) . . ?
O5 C44 H44A 110.4 . . ?
O5 C44 H44B 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O5 C45 C40 107.75(16) . 2_667 ?
O5 C45 H45A 110.2 . . ?
O5 C45 H45B 110.2 . . ?
C40 C45 H45A 110.2 2_667 . ?
C40 C45 H45B 110.2 2_667 . ?
H45A C45 H45B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C5 C4 51.89(11) . . . . ?
Fe1 P1 C5 C16 -122.60(13) . . . . ?
Fe1 P1 C1 C2 -0.37(8) . . . . ?
Fe1 P1 C1 C28 -124.93(11) . . . . ?
Fe1 P1 C1 B1 115.03(10) . . . . ?
Fe1 C5 C4 C3 46.76(13) . . . . ?
Fe1 C5 C16 C17 70.96(19) . . . . ?
Fe1 C5 C16 C21 -110.50(15) . . . . ?
Fe1 C4 C3 C2 55.71(12) . . . . ?
Fe1 C4 C3 C22 -120.92(14) . . . . ?
Fe1 C3 C2 C1 96.35(13) . . . . ?
Fe1 C3 C22 C23 -74.26(19) . . . . ?
Fe1 C3 C22 C27 106.50(16) . . . . ?
Fe1 C2 C1 P1 0.42(9) . . . . ?
Fe1 C2 C1 C28 122.27(12) . . . . ?
Fe1 C2 C1 B1 -107.45(12) . . . . ?
Fe1 C6 C7 C8 -60.20(11) . . . . ?
Fe1 C6 C7 C12 125.03(17) . . . . ?
Fe1 C6 C10 C9 60.42(11) . . . . ?
Fe1 C6 C10 C15 -124.38(16) . . . . ?
Fe1 C7 C8 C9 -58.85(11) . . . . ?
Fe1 C7 C8 C13 128.25(16) . . . . ?
Fe1 C8 C9 C10 -59.91(11) . . . . ?
Fe1 C8 C9 C14 122.13(16) . . . . ?
Fe1 C9 C10 C6 -60.26(11) . . . . ?
Fe1 C9 C10 C15 124.59(16) . . . . ?
P1 C5 C4 Fe1 -52.47(10) . . . . ?
P1 C5 C4 C3 -5.7(2) . . . . ?
P1 C5 C16 C17 158.71(13) . . . . ?
P1 C5 C16 C21 -22.8(2) . . . . ?
P1 C1 C28 C29 138.42(13) . . . . ?
P1 C1 C28 C33 -44.45(18) . . . . ?
P1 C1 B1 O1 91.42(16) . . . . ?
P1 C1 B1 O2 -88.01(17) . . . . ?
O2 C34 C35 C36 179.93(16) . . . . ?
O2 C34 C39 O1 -0.20(18) . . . . ?
O2 C34 C39 C38 -179.40(15) . . . . ?
C5 P1 C1 C2 59.43(10) . . . . ?
C5 P1 C1 C28 -65.13(12) . . . . ?
C5 P1 C1 B1 174.83(10) . . . . ?
C5 C4 C3 Fe1 -47.44(13) . . . . ?
C5 C4 C3 C2 8.3(2) . . . . ?
C5 C4 C3 C22 -168.36(14) . . . . ?
C5 C16 C17 C18 177.94(15) . . . . ?
C5 C16 C21 C20 -178.54(15) . . . . ?
C4 C5 C16 C17 -15.8(2) . . . . ?
C4 C5 C16 C21 162.73(15) . . . . ?
C4 C3 C2 Fe1 -55.87(12) . . . . ?
C4 C3 C2 C1 40.5(2) . . . . ?
C4 C3 C22 C23 13.5(2) . . . . ?
C4 C3 C22 C27 -165.74(14) . . . . ?
C3 C2 C1 P1 -73.95(14) . . . . ?
C3 C2 C1 C28 47.9(2) . . . . ?
C3 C2 C1 B1 178.18(13) . . . . ?
C3 C22 C23 C24 179.78(15) . . . . ?
C3 C22 C27 C26 -178.43(16) . . . . ?
C2 C3 C22 C23 -162.94(15) . . . . ?
C2 C3 C22 C27 17.8(2) . . . . ?
C2 C1 C28 C29 26.9(2) . . . . ?
C2 C1 C28 C33 -155.94(14) . . . . ?
C2 C1 B1 O1 -166.23(14) . . . . ?
C2 C1 B1 O2 14.3(2) . . . . ?
C1 P1 C5 Fe1 -82.05(6) . . . . ?
C1 P1 C5 C4 -30.16(14) . . . . ?
C1 P1 C5 C16 155.35(12) . . . . ?
C1 C28 C29 C30 176.43(14) . . . . ?
C1 C28 C33 C32 -176.07(15) . . . . ?
C6 C7 C8 Fe1 59.45(11) . . . . ?
C6 C7 C8 C9 0.60(18) . . . . ?
C6 C7 C8 C13 -172.30(15) . . . . ?
C7 C6 C10 Fe1 -60.61(11) . . . . ?
C7 C6 C10 C9 -0.19(18) . . . . ?
C7 C6 C10 C15 175.01(15) . . . . ?
C7 C8 C9 Fe1 59.19(11) . . . . ?
C7 C8 C9 C10 -0.72(17) . . . . ?
C7 C8 C9 C14 -178.68(15) . . . . ?
C8 C9 C10 Fe1 60.82(11) . . . . ?
C8 C9 C10 C6 0.56(17) . . . . ?
C8 C9 C10 C15 -174.59(15) . . . . ?
C10 C6 C7 Fe1 59.95(11) . . . . ?
C10 C6 C7 C8 -0.25(18) . . . . ?
C10 C6 C7 C12 -175.02(15) . . . . ?
C11 C6 C7 Fe1 -123.36(17) . . . . ?
C11 C6 C7 C8 176.43(15) . . . . ?
C11 C6 C7 C12 1.7(3) . . . . ?
C11 C6 C10 Fe1 122.64(16) . . . . ?
C11 C6 C10 C9 -176.94(15) . . . . ?
C11 C6 C10 C15 -1.7(3) . . . . ?
C12 C7 C8 Fe1 -125.73(17) . . . . ?
C12 C7 C8 C9 175.42(15) . . . . ?
C12 C7 C8 C13 2.5(3) . . . . ?
C13 C8 C9 Fe1 -127.83(16) . . . . ?
C13 C8 C9 C10 172.26(15) . . . . ?
C13 C8 C9 C14 -5.7(3) . . . . ?
C14 C9 C10 Fe1 -121.24(16) . . . . ?
C14 C9 C10 C6 178.51(15) . . . . ?
C14 C9 C10 C15 3.4(3) . . . . ?
C16 C5 C4 Fe1 121.96(14) . . . . ?
C16 C5 C4 C3 168.73(14) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C16 C21 C20 0.1(2) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C21 C16 C17 C18 -0.6(2) . . . . ?
C22 C3 C2 Fe1 120.69(14) . . . . ?
C22 C3 C2 C1 -142.96(14) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C22 C27 C26 2.3(2) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C22 -1.7(3) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C28 C1 B1 O1 -31.8(2) . . . . ?
C28 C1 B1 O2 148.74(16) . . . . ?
C28 C29 C30 C31 -0.4(2) . . . . ?
C29 C28 C33 C32 1.1(2) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
C33 C28 C29 C30 -0.7(2) . . . . ?
C34 O2 B1 O1 0.72(18) . . . . ?
C34 O2 B1 C1 -179.79(15) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C34 C39 O1 -179.87(16) . . . . ?
C35 C34 C39 C38 0.9(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C37 C38 C39 O1 -179.84(16) . . . . ?
C37 C38 C39 C34 -0.8(3) . . . . ?
C39 O1 B1 O2 -0.84(18) . . . . ?
C39 O1 B1 C1 179.66(14) . . . . ?
C39 C34 C35 C36 -0.5(3) . . . . ?
B1 O1 C39 C34 0.62(17) . . . . ?
B1 O1 C39 C38 179.77(17) . . . . ?
B1 O2 C34 C35 179.33(18) . . . . ?
B1 O2 C34 C39 -0.31(17) . . . . ?
B1 C1 C28 C29 -104.77(16) . . . . ?
B1 C1 C28 C33 72.35(18) . . . . ?
O3 C41 C42 O4 -73.6(2) . . . . ?
O4 C43 C44 O5 174.42(15) . . . . ?
C40 O3 C41 C42 173.46(15) . . . . ?
C41 O3 C40 C45 -166.48(15) . . . 2_667 ?
C42 O4 C43 C44 175.53(15) . . . . ?
C43 O4 C42 C41 75.4(2) . . . . ?
C44 O5 C45 C40 173.77(15) . . . 2_667 ?
C45 O5 C44 C43 -169.40(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
-7 1 1 0.1477 -7.0000 1.0000 1.0000 0.2559 0.9470 -0.1065
-1 -7 5 0.1587 -1.0000 -7.0000 5.0000 0.0658 0.3581 0.9180
5 -6 3 0.1487 5.0000 -6.0000 3.0000 -0.1502 -0.5171 0.7714
4 5 -5 0.1693 4.0000 5.0000 -5.0000 -0.2276 -0.6856 -0.6920
-6 6 -3 0.1692 -6.0000 6.0000 -3.0000 0.1653 0.6679 -0.7773
-2 8 -5 0.1639 -2.0000 8.0000 -5.0000 0.0379 0.0318 -1.0399
-3 0 10 0.0948 -3.0000 0.0000 10.0000 0.9603 -0.0064 0.3719
4 -3 -8 0.1131 4.0000 -3.0000 -8.0000 -0.9668 -0.0490 0.0244
7 -2 0 0.1970 7.0000 -2.0000 0.0000 -0.2225 -0.9305 0.2497
-3 2 -8 0.1232 -3.0000 2.0000 -8.0000 -0.5700 0.6944 -0.5377
-3 -1 -7 0.1113 -3.0000 -1.0000 -7.0000 -0.6529 0.8357 -0.1863
0 -8 2 0.1563 -0.0000 -8.0000 2.0000 -0.2819 0.4073 0.9112
3 -3 8 0.1392 3.0000 -3.0000 8.0000 0.5119 -0.6320 0.6419
3 1 7 0.1527 3.0000 1.0000 7.0000 0.6529 -0.8357 0.1863
0 7 0 0.2097 0.0000 7.0000 0.0000 0.4067 -0.4366 -0.7291
2 -8 1 0.1393 2.0000 -8.0000 1.0000 -0.4038 0.1516 0.8840
1 -1 -9 0.0876 1.0000 -1.0000 -9.0000 -0.8965 0.3244 -0.2406
-1 1 9 0.0928 -1.0000 1.0000 9.0000 0.8965 -0.3244 0.2406
6 -6 -4 0.1406 6.0000 -6.0000 -4.0000 -0.8056 -0.3468 0.5045
0 6 -7 0.1342 0.0000 6.0000 -7.0000 -0.2917 -0.0532 -0.8977
-6 2 8 0.1101 -6.0000 2.0000 8.0000 0.9391 0.4129 0.0679

_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_cmh063_mp
_database_code_depnum_ccdc_archive 'CCDC 1448682'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Fe P2'
_chemical_formula_sum            'C45 H42 Fe P2'
_chemical_formula_weight         700.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H42FeP2
_chemical_oxdiff_usercomment     Et2O-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8847(5)
_cell_length_b                   8.53295(15)
_cell_length_c                   22.0647(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.708(3)
_cell_angle_gamma                90
_cell_volume                     3512.60(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14309
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.0300
_cell_measurement_theta_min      4.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.1612
_exptl_crystal_size_mid          0.1289
_exptl_crystal_size_min          0.1012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.537
_diffrn_reflns_theta_min         4.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   37.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064 -125.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   77.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   92.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega  -33.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega    7.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   37.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega   73.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   46.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   15.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega   32.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   23.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 21 omega   11.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   57.0000  -30.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0075349000
_diffrn_orient_matrix_UB_12      0.0422720000
_diffrn_orient_matrix_UB_13      0.0643433000
_diffrn_orient_matrix_UB_21      -0.0597162000
_diffrn_orient_matrix_UB_22      -0.1232990000
_diffrn_orient_matrix_UB_23      -0.0186969000
_diffrn_orient_matrix_UB_31      0.0566023000
_diffrn_orient_matrix_UB_32      -0.1249622000
_diffrn_orient_matrix_UB_33      0.0402008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6537
_reflns_number_total             6982
_reflns_odcompleteness_completeness 99.82
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.034
_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)+(0.0403P)²+2.2634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.026) H4(0.024) H11A(0.068) H11B(0.068) H11C(0.068)
 H12A(0.061) H12B(0.061) H12C(0.061) H13A(0.076) H13B(0.076) H13C(0.076)
 H14A(0.088) H14B(0.088) H14C(0.088) H15A(0.088) H15B(0.088) H15C(0.088)
 H17(0.033) H18(0.039) H19(0.045) H20(0.045) H21(0.036) H23(0.04) H24(0.044)
 H25(0.034) H26(0.035) H27(0.033) H29(0.038) H30(0.047) H31(0.046) H32(0.042)
 H33(0.034) H35(0.035) H36(0.043) H37(0.042) H38(0.038) H39(0.032) H41(0.033)
 H42(0.039) H43(0.042) H44(0.039) H45(0.032)
 Fixed X: H2(0.8717) H4(0.6922) H11A(0.7331) H11B(0.6894) H11C(0.6537)
 H12A(0.8998) H12B(0.8748) H12C(0.8498) H13A(0.8537) H13B(0.8759) H13C(0.9019)
 H14A(0.657) H14B(0.6945) H14C(0.737) H15A(0.5805) H15B(0.5869) H15C(0.5815)
 H17(0.7437) H18(0.8054) H19(0.923) H20(0.979) H21(0.9185) H23(0.9309)
 H24(1.0001) H25(0.9479) H26(0.8248) H27(0.7549) H29(0.5874) H30(0.4647)
 H31(0.3894) H32(0.4367) H33(0.5587) H35(0.582) H36(0.5267) H37(0.5711)
 H38(0.6713) H39(0.7267) H41(0.8005) H42(0.9217) H43(0.9909) H44(0.9365)
 H45(0.8142)
 Fixed Y: H2(0.5765) H4(0.7483) H11A(0.1267) H11B(0.0312) H11C(0.1731)
 H12A(0.2811) H12B(0.1105) H12C(0.1893) H13A(0.5202) H13B(0.3448) H13C(0.435)
 H14A(0.5481) H14B(0.4295) H14C(0.5746) H15A(0.2874) H15B(0.2316) H15C(0.4109)
 H17(0.2865) H18(0.1502) H19(0.2136) H20(0.413) H21(0.5472) H23(0.7458)
 H24(0.8909) H25(1.0305) H26(1.0242) H27(0.8778) H29(0.8393) H30(0.855)
 H31(0.6744) H32(0.483) H33(0.4682) H35(0.8649) H36(0.7508) H37(0.5218)
 H38(0.404) H39(0.5174) H41(0.7499) H42(0.7936) H43(0.8769) H44(0.9296)
 H45(0.8946)
 Fixed Z: H2(0.3542) H4(0.1983) H11A(0.333) H11B(0.2662) H11C(0.2845)
 H12A(0.3378) H12B(0.3113) H12C(0.3613) H13A(0.1838) H13B(0.1834) H13C(0.2523)
 H14A(0.0928) H14B(0.0648) H14C(0.1076) H15A(0.18) H15B(0.1153) H15C(0.1278)
 H17(0.4221) H18(0.5227) H19(0.5944) H20(0.5655) H21(0.4648) H23(0.3344)
 H24(0.2983) H25(0.1977) H26(0.1342) H27(0.1692) H29(0.1691) H30(0.1022)
 H31(0.1155) H32(0.1978) H33(0.2657) H35(0.4428) H36(0.5023) H37(0.562)
 H38(0.5621) H39(0.5027) H41(0.5606) H42(0.6242) H43(0.5729) H44(0.4573)
 H45(0.3937)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74490(2) 0.48036(3) 0.26196(2) 0.01881(8) Uani 1 1 d . . . . .
P1 P 0.69354(2) 0.57316(6) 0.35272(2) 0.02052(10) Uani 1 1 d . . . . .
P2 P 0.69789(2) 0.79573(6) 0.41375(2) 0.02217(11) Uani 1 1 d . . . . .
C1 C 0.78370(9) 0.5265(2) 0.36924(9) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.82166(9) 0.6069(2) 0.33948(9) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.8717 0.5765 0.3542 0.026 Uiso 1 1 calc R . . . .
C3 C 0.78932(9) 0.7047(2) 0.28091(9) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.71319(9) 0.7111(2) 0.24530(9) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.6922 0.7483 0.1983 0.024 Uiso 1 1 calc R . . . .
C5 C 0.66632(9) 0.6378(2) 0.26692(8) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.72333(11) 0.2414(2) 0.24869(10) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.79632(10) 0.2724(2) 0.26491(10) 0.0265(4) Uani 1 1 d . . . . .
C8 C 0.79734(11) 0.3699(2) 0.21305(10) 0.0290(4) Uani 1 1 d . . . . .
C9 C 0.72586(12) 0.4022(3) 0.16551(10) 0.0324(5) Uani 1 1 d . . . . .
C10 C 0.68009(10) 0.3212(3) 0.18762(10) 0.0322(5) Uani 1 1 d . . . . .
C11 C 0.69757(15) 0.1334(3) 0.28649(14) 0.0455(6) Uani 1 1 d . . . . .
H11A H 0.7331 0.1267 0.3330 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.6894 0.0312 0.2662 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.6537 0.1731 0.2845 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.86102(12) 0.2075(3) 0.32417(11) 0.0405(5) Uani 1 1 d . . . . .
H12A H 0.8998 0.2811 0.3378 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.8748 0.1105 0.3113 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.8498 0.1893 0.3613 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.86314(14) 0.4222(3) 0.20769(15) 0.0504(7) Uani 1 1 d . . . . .
H13A H 0.8537 0.5202 0.1838 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.8759 0.3448 0.1834 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.9019 0.4350 0.2523 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.70140(19) 0.4971(3) 0.10196(12) 0.0587(8) Uani 1 1 d . . . . .
H14A H 0.6570 0.5481 0.0928 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.6945 0.4295 0.0648 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.7370 0.5746 0.1076 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.60005(12) 0.3120(4) 0.14922(15) 0.0588(8) Uani 1 1 d . . . . .
H15A H 0.5805 0.2874 0.1800 0.088 Uiso 1 1 calc GR . . . .
H15B H 0.5869 0.2316 0.1153 0.088 Uiso 1 1 calc GR . . . .
H15C H 0.5815 0.4109 0.1278 0.088 Uiso 1 1 calc GR . . . .
C16 C 0.82428(10) 0.4315(2) 0.43159(9) 0.0235(4) Uani 1 1 d . . . . .
C17 C 0.79121(11) 0.3120(2) 0.45050(10) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.7437 0.2865 0.4221 0.033 Uiso 1 1 calc R . . . .
C18 C 0.82812(12) 0.2302(3) 0.51117(10) 0.0327(4) Uani 1 1 d . . . . .
H18 H 0.8054 0.1502 0.5227 0.039 Uiso 1 1 calc R . . . .
C19 C 0.89829(12) 0.2679(3) 0.55397(11) 0.0373(5) Uani 1 1 d . . . . .
H19 H 0.9230 0.2136 0.5944 0.045 Uiso 1 1 calc R . . . .
C20 C 0.93173(11) 0.3869(3) 0.53652(11) 0.0372(5) Uani 1 1 d . . . . .
H20 H 0.9790 0.4130 0.5655 0.045 Uiso 1 1 calc R . . . .
C21 C 0.89526(11) 0.4677(3) 0.47597(10) 0.0300(4) Uani 1 1 d . . . . .
H21 H 0.9185 0.5472 0.4648 0.036 Uiso 1 1 calc R . . . .
C22 C 0.83446(9) 0.7919(2) 0.25557(9) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.90885(10) 0.8004(3) 0.29366(11) 0.0331(5) Uani 1 1 d . . . . .
H23 H 0.9309 0.7458 0.3344 0.040 Uiso 1 1 calc R . . . .
C24 C 0.95068(11) 0.8884(3) 0.27208(12) 0.0365(5) Uani 1 1 d . . . . .
H24 H 1.0001 0.8909 0.2983 0.044 Uiso 1 1 calc R . . . .
C25 C 0.91976(11) 0.9722(2) 0.21220(10) 0.0286(4) Uani 1 1 d . . . . .
H25 H 0.9479 1.0305 0.1977 0.034 Uiso 1 1 calc R . . . .
C26 C 0.84645(11) 0.9675(2) 0.17439(10) 0.0295(4) Uani 1 1 d . . . . .
H26 H 0.8248 1.0242 0.1342 0.035 Uiso 1 1 calc R . . . .
C27 C 0.80438(10) 0.8791(2) 0.19558(9) 0.0277(4) Uani 1 1 d . . . . .
H27 H 0.7549 0.8778 0.1692 0.033 Uiso 1 1 calc R . . . .
C28 C 0.58744(9) 0.6488(2) 0.22350(9) 0.0224(4) Uani 1 1 d . . . . .
C29 C 0.55749(10) 0.7662(3) 0.17479(10) 0.0317(4) Uani 1 1 d . . . . .
H29 H 0.5874 0.8393 0.1691 0.038 Uiso 1 1 calc R . . . .
C30 C 0.48364(11) 0.7763(3) 0.13456(11) 0.0388(5) Uani 1 1 d . . . . .
H30 H 0.4647 0.8550 0.1022 0.047 Uiso 1 1 calc R . . . .
C31 C 0.43860(10) 0.6692(3) 0.14286(11) 0.0382(5) Uani 1 1 d . . . . .
H31 H 0.3894 0.6744 0.1155 0.046 Uiso 1 1 calc R . . . .
C32 C 0.46697(11) 0.5544(3) 0.19182(11) 0.0347(5) Uani 1 1 d . . . . .
H32 H 0.4367 0.4830 0.1978 0.042 Uiso 1 1 calc R . . . .
C33 C 0.54041(10) 0.5449(3) 0.23226(10) 0.0280(4) Uani 1 1 d . . . . .
H33 H 0.5587 0.4682 0.2657 0.034 Uiso 1 1 calc R . . . .
C34 C 0.66089(10) 0.7040(2) 0.46684(9) 0.0242(4) Uani 1 1 d . . . . .
C35 C 0.60030(10) 0.7726(3) 0.46681(10) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.5820 0.8649 0.4428 0.035 Uiso 1 1 calc R . . . .
C36 C 0.56701(11) 0.7039(3) 0.50250(11) 0.0357(5) Uani 1 1 d . . . . .
H36 H 0.5267 0.7508 0.5023 0.043 Uiso 1 1 calc R . . . .
C37 C 0.59340(11) 0.5670(3) 0.53811(10) 0.0352(5) Uani 1 1 d . . . . .
H37 H 0.5711 0.5218 0.5620 0.042 Uiso 1 1 calc R . . . .
C38 C 0.65339(12) 0.4967(3) 0.53824(10) 0.0315(4) Uani 1 1 d . . . . .
H38 H 0.6713 0.4040 0.5621 0.038 Uiso 1 1 calc R . . . .
C39 C 0.68663(10) 0.5652(3) 0.50259(9) 0.0271(4) Uani 1 1 d . . . . .
H39 H 0.7267 0.5174 0.5027 0.032 Uiso 1 1 calc R . . . .
C40 C 0.79404(10) 0.8156(2) 0.46979(9) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.82744(10) 0.7865(2) 0.53953(10) 0.0274(4) Uani 1 1 d . . . . .
H41 H 0.8005 0.7499 0.5606 0.033 Uiso 1 1 calc R . . . .
C42 C 0.90040(11) 0.8116(3) 0.57769(10) 0.0328(5) Uani 1 1 d . . . . .
H42 H 0.9217 0.7936 0.6242 0.039 Uiso 1 1 calc R . . . .
C43 C 0.94173(11) 0.8631(3) 0.54730(11) 0.0349(5) Uani 1 1 d . . . . .
H43 H 0.9909 0.8769 0.5729 0.042 Uiso 1 1 calc R . . . .
C44 C 0.90917(11) 0.8939(3) 0.47814(11) 0.0322(4) Uani 1 1 d . . . . .
H44 H 0.9365 0.9296 0.4573 0.039 Uiso 1 1 calc R . . . .
C45 C 0.83572(11) 0.8718(2) 0.43979(10) 0.0270(4) Uani 1 1 d . . . . .
H45 H 0.8142 0.8946 0.3937 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.7784(5) . ?
Fe1 C1 2.1660(17) . ?
Fe1 C2 2.0485(18) . ?
Fe1 C3 2.0861(18) . ?
Fe1 C4 2.0574(18) . ?
Fe1 C5 2.1613(17) . ?
Fe1 C6 2.081(2) . ?
Fe1 C7 2.0600(19) . ?
Fe1 C8 2.0772(18) . ?
Fe1 C9 2.0907(19) . ?
Fe1 C10 2.091(2) . ?
P1 P2 2.3062(7) . ?
P1 C1 1.7943(18) . ?
P1 C5 1.8012(17) . ?
P2 C34 1.8428(19) . ?
P2 C40 1.8325(19) . ?
C1 C2 1.414(2) . ?
C1 C16 1.490(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.428(2) . ?
C3 C4 1.423(2) . ?
C3 C22 1.493(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.413(2) . ?
C5 C28 1.491(2) . ?
C6 C7 1.425(3) . ?
C6 C10 1.415(3) . ?
C6 C11 1.496(3) . ?
C7 C8 1.423(3) . ?
C7 C12 1.501(3) . ?
C8 C9 1.413(3) . ?
C8 C13 1.499(3) . ?
C9 C10 1.431(3) . ?
C9 C14 1.496(3) . ?
C10 C15 1.498(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.396(3) . ?
C16 C21 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(3) . ?
C22 C27 1.397(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(3) . ?
C28 C33 1.399(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(3) . ?
C34 C39 1.391(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(3) . ?
C40 C45 1.394(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(3) . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 P1 40.21(5) . . ?
C2 Fe1 P1 70.05(5) . . ?
C2 Fe1 C1 39.07(7) . . ?
C2 Fe1 C3 40.39(7) . . ?
C2 Fe1 C4 73.32(7) . . ?
C2 Fe1 C5 87.55(7) . . ?
C2 Fe1 C6 132.28(8) . . ?
C2 Fe1 C7 103.08(8) . . ?
C2 Fe1 C8 105.99(8) . . ?
C2 Fe1 C9 137.51(8) . . ?
C2 Fe1 C10 170.11(8) . . ?
C3 Fe1 P1 82.82(5) . . ?
C3 Fe1 C1 72.53(7) . . ?
C3 Fe1 C5 72.47(7) . . ?
C3 Fe1 C9 111.14(8) . . ?
C3 Fe1 C10 145.70(8) . . ?
C4 Fe1 P1 70.03(5) . . ?
C4 Fe1 C1 87.33(7) . . ?
C4 Fe1 C3 40.17(7) . . ?
C4 Fe1 C5 39.04(7) . . ?
C4 Fe1 C6 151.77(8) . . ?
C4 Fe1 C7 162.09(7) . . ?
C4 Fe1 C8 122.96(8) . . ?
C4 Fe1 C9 102.98(8) . . ?
C4 Fe1 C10 116.02(8) . . ?
C5 Fe1 P1 40.40(5) . . ?
C5 Fe1 C1 75.59(7) . . ?
C6 Fe1 P1 104.57(5) . . ?
C6 Fe1 C1 106.45(7) . . ?
C6 Fe1 C3 167.52(7) . . ?
C6 Fe1 C5 119.67(7) . . ?
C6 Fe1 C9 67.30(8) . . ?
C6 Fe1 C10 39.65(8) . . ?
C7 Fe1 P1 125.97(6) . . ?
C7 Fe1 C1 100.87(7) . . ?
C7 Fe1 C3 127.28(7) . . ?
C7 Fe1 C5 158.55(8) . . ?
C7 Fe1 C6 40.26(8) . . ?
C7 Fe1 C8 40.23(8) . . ?
C7 Fe1 C9 67.38(8) . . ?
C7 Fe1 C10 67.03(8) . . ?
C8 Fe1 P1 165.54(6) . . ?
C8 Fe1 C1 128.67(8) . . ?
C8 Fe1 C3 103.28(7) . . ?
C8 Fe1 C5 153.89(8) . . ?
C8 Fe1 C6 67.27(8) . . ?
C8 Fe1 C9 39.64(8) . . ?
C8 Fe1 C10 66.69(8) . . ?
C9 Fe1 P1 150.02(6) . . ?
C9 Fe1 C1 167.72(8) . . ?
C9 Fe1 C5 116.64(7) . . ?
C9 Fe1 C10 40.04(9) . . ?
C10 Fe1 P1 115.28(6) . . ?
C10 Fe1 C1 140.17(8) . . ?
C10 Fe1 C5 101.83(7) . . ?
P2 P1 Fe1 136.80(2) . . ?
C1 P1 Fe1 51.20(6) . . ?
C1 P1 P2 107.55(6) . . ?
C1 P1 C5 95.05(8) . . ?
C5 P1 Fe1 51.05(5) . . ?
C5 P1 P2 105.82(6) . . ?
C34 P2 P1 95.95(6) . . ?
C40 P2 P1 102.35(6) . . ?
C40 P2 C34 104.82(8) . . ?
P1 C1 Fe1 88.59(7) . . ?
C2 C1 Fe1 65.97(10) . . ?
C2 C1 P1 123.69(14) . . ?
C2 C1 C16 119.19(16) . . ?
C16 C1 Fe1 133.48(13) . . ?
C16 C1 P1 114.69(12) . . ?
Fe1 C2 H2 117.1 . . ?
C1 C2 Fe1 74.96(11) . . ?
C1 C2 H2 117.1 . . ?
C1 C2 C3 124.62(16) . . ?
C3 C2 Fe1 71.22(10) . . ?
C3 C2 H2 117.1 . . ?
C2 C3 Fe1 68.39(10) . . ?
C2 C3 C22 120.58(15) . . ?
C4 C3 Fe1 68.83(10) . . ?
C4 C3 C2 118.61(15) . . ?
C4 C3 C22 120.74(16) . . ?
C22 C3 Fe1 132.92(13) . . ?
Fe1 C4 H4 117.0 . . ?
C3 C4 Fe1 71.00(10) . . ?
C3 C4 H4 117.0 . . ?
C5 C4 Fe1 74.45(11) . . ?
C5 C4 C3 124.61(16) . . ?
C5 C4 H4 117.0 . . ?
P1 C5 Fe1 88.56(7) . . ?
C4 C5 Fe1 66.51(10) . . ?
C4 C5 P1 123.45(13) . . ?
C4 C5 C28 119.23(15) . . ?
C28 C5 Fe1 130.66(12) . . ?
C28 C5 P1 115.48(12) . . ?
C7 C6 Fe1 69.09(11) . . ?
C7 C6 C11 125.9(2) . . ?
C10 C6 Fe1 70.57(12) . . ?
C10 C6 C7 107.61(17) . . ?
C10 C6 C11 126.3(2) . . ?
C11 C6 Fe1 129.39(14) . . ?
C6 C7 Fe1 70.64(11) . . ?
C6 C7 C12 126.33(19) . . ?
C8 C7 Fe1 70.54(11) . . ?
C8 C7 C6 107.92(17) . . ?
C8 C7 C12 125.68(19) . . ?
C12 C7 Fe1 126.71(14) . . ?
C7 C8 Fe1 69.23(10) . . ?
C7 C8 C13 125.7(2) . . ?
C9 C8 Fe1 70.69(11) . . ?
C9 C8 C7 108.56(17) . . ?
C9 C8 C13 125.7(2) . . ?
C13 C8 Fe1 128.47(16) . . ?
C8 C9 Fe1 69.67(11) . . ?
C8 C9 C10 107.29(18) . . ?
C8 C9 C14 127.1(2) . . ?
C10 C9 Fe1 69.99(11) . . ?
C10 C9 C14 125.6(2) . . ?
C14 C9 Fe1 127.60(16) . . ?
C6 C10 Fe1 69.78(11) . . ?
C6 C10 C9 108.60(17) . . ?
C6 C10 C15 125.8(2) . . ?
C9 C10 Fe1 69.98(11) . . ?
C9 C10 C15 125.4(2) . . ?
C15 C10 Fe1 129.94(15) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 121.38(17) . . ?
C21 C16 C1 120.79(17) . . ?
C21 C16 C17 117.63(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.20(19) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.72(19) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C3 121.29(16) . . ?
C23 C22 C27 116.57(17) . . ?
C27 C22 C3 121.95(16) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.52(18) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.83(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.66(18) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.75(18) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.67(18) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C5 121.57(17) . . ?
C29 C28 C33 117.51(17) . . ?
C33 C28 C5 120.87(17) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.69(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C35 C34 P2 117.47(15) . . ?
C39 C34 P2 123.83(14) . . ?
C39 C34 C35 118.52(18) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.82(19) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.00(19) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 P2 125.45(14) . . ?
C45 C40 P2 116.11(14) . . ?
C45 C40 C41 118.36(17) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.64(18) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.68(19) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.31(19) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.25(18) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.72(18) . . ?
C44 C45 H45 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 59.61(14) . . . . ?
Fe1 P1 C1 C16 -138.27(17) . . . . ?
Fe1 P1 C5 C4 -60.36(14) . . . . ?
Fe1 P1 C5 C28 135.23(16) . . . . ?
Fe1 C1 C2 C3 53.80(16) . . . . ?
Fe1 C1 C16 C17 -75.3(2) . . . . ?
Fe1 C1 C16 C21 109.9(2) . . . . ?
Fe1 C2 C3 C4 48.81(15) . . . . ?
Fe1 C2 C3 C22 -128.07(16) . . . . ?
Fe1 C3 C4 C5 54.40(16) . . . . ?
Fe1 C3 C22 C23 -98.1(2) . . . . ?
Fe1 C3 C22 C27 87.1(2) . . . . ?
Fe1 C4 C5 P1 71.33(13) . . . . ?
Fe1 C4 C5 C28 -124.81(16) . . . . ?
Fe1 C5 C28 C29 -103.8(2) . . . . ?
Fe1 C5 C28 C33 78.9(2) . . . . ?
Fe1 C6 C7 C8 -61.01(13) . . . . ?
Fe1 C6 C7 C12 121.9(2) . . . . ?
Fe1 C6 C10 C9 59.40(14) . . . . ?
Fe1 C6 C10 C15 -125.3(2) . . . . ?
Fe1 C7 C8 C9 -59.97(14) . . . . ?
Fe1 C7 C8 C13 123.1(2) . . . . ?
Fe1 C8 C9 C10 -60.16(13) . . . . ?
Fe1 C8 C9 C14 122.4(2) . . . . ?
Fe1 C9 C10 C6 -59.28(14) . . . . ?
Fe1 C9 C10 C15 125.4(2) . . . . ?
P1 P2 C34 C35 -124.53(14) . . . . ?
P1 P2 C34 C39 50.60(16) . . . . ?
P1 P2 C40 C41 -107.68(17) . . . . ?
P1 P2 C40 C45 75.54(15) . . . . ?
P1 C1 C2 Fe1 -70.76(13) . . . . ?
P1 C1 C2 C3 -17.0(3) . . . . ?
P1 C1 C16 C17 38.2(2) . . . . ?
P1 C1 C16 C21 -136.56(16) . . . . ?
P1 C5 C28 C29 144.33(16) . . . . ?
P1 C5 C28 C33 -32.9(2) . . . . ?
P2 P1 C1 Fe1 -136.61(4) . . . . ?
P2 P1 C1 C2 -77.00(16) . . . . ?
P2 P1 C1 C16 85.12(14) . . . . ?
P2 P1 C5 Fe1 138.18(4) . . . . ?
P2 P1 C5 C4 77.82(15) . . . . ?
P2 P1 C5 C28 -86.59(14) . . . . ?
P2 C34 C35 C36 176.09(15) . . . . ?
P2 C34 C39 C38 -175.80(15) . . . . ?
P2 C40 C41 C42 -177.30(16) . . . . ?
P2 C40 C45 C44 178.81(16) . . . . ?
C1 P1 C5 Fe1 28.32(8) . . . . ?
C1 P1 C5 C4 -32.04(17) . . . . ?
C1 P1 C5 C28 163.55(14) . . . . ?
C1 C2 C3 Fe1 -55.40(17) . . . . ?
C1 C2 C3 C4 -6.6(3) . . . . ?
C1 C2 C3 C22 176.53(17) . . . . ?
C1 C16 C17 C18 -175.75(18) . . . . ?
C1 C16 C21 C20 175.33(19) . . . . ?
C2 C1 C16 C17 -158.83(18) . . . . ?
C2 C1 C16 C21 26.4(3) . . . . ?
C2 C3 C4 Fe1 -48.61(15) . . . . ?
C2 C3 C4 C5 5.8(3) . . . . ?
C2 C3 C22 C23 -10.1(3) . . . . ?
C2 C3 C22 C27 175.08(18) . . . . ?
C3 C4 C5 Fe1 -52.94(16) . . . . ?
C3 C4 C5 P1 18.4(3) . . . . ?
C3 C4 C5 C28 -177.75(17) . . . . ?
C3 C22 C23 C24 -176.4(2) . . . . ?
C3 C22 C27 C26 176.06(18) . . . . ?
C4 C3 C22 C23 173.05(18) . . . . ?
C4 C3 C22 C27 -1.7(3) . . . . ?
C4 C5 C28 C29 -20.8(3) . . . . ?
C4 C5 C28 C33 161.94(17) . . . . ?
C5 P1 C1 Fe1 -28.25(8) . . . . ?
C5 P1 C1 C2 31.36(17) . . . . ?
C5 P1 C1 C16 -166.52(14) . . . . ?
C5 C28 C29 C30 -179.71(19) . . . . ?
C5 C28 C33 C32 -179.82(18) . . . . ?
C6 C7 C8 Fe1 61.08(13) . . . . ?
C6 C7 C8 C9 1.1(2) . . . . ?
C6 C7 C8 C13 -175.8(2) . . . . ?
C7 C6 C10 Fe1 -59.40(13) . . . . ?
C7 C6 C10 C9 0.0(2) . . . . ?
C7 C6 C10 C15 175.29(19) . . . . ?
C7 C8 C9 Fe1 59.07(14) . . . . ?
C7 C8 C9 C10 -1.1(2) . . . . ?
C7 C8 C9 C14 -178.5(2) . . . . ?
C8 C9 C10 Fe1 59.95(14) . . . . ?
C8 C9 C10 C6 0.7(2) . . . . ?
C8 C9 C10 C15 -174.6(2) . . . . ?
C10 C6 C7 Fe1 60.33(14) . . . . ?
C10 C6 C7 C8 -0.7(2) . . . . ?
C10 C6 C7 C12 -177.78(19) . . . . ?
C11 C6 C7 Fe1 -124.2(2) . . . . ?
C11 C6 C7 C8 174.78(19) . . . . ?
C11 C6 C7 C12 -2.3(3) . . . . ?
C11 C6 C10 Fe1 125.2(2) . . . . ?
C11 C6 C10 C9 -175.43(19) . . . . ?
C11 C6 C10 C15 -0.1(3) . . . . ?
C12 C7 C8 Fe1 -121.8(2) . . . . ?
C12 C7 C8 C9 178.23(19) . . . . ?
C12 C7 C8 C13 1.4(3) . . . . ?
C13 C8 C9 Fe1 -124.0(2) . . . . ?
C13 C8 C9 C10 175.8(2) . . . . ?
C13 C8 C9 C14 -1.7(3) . . . . ?
C14 C9 C10 Fe1 -122.5(2) . . . . ?
C14 C9 C10 C6 178.2(2) . . . . ?
C14 C9 C10 C15 2.9(3) . . . . ?
C16 C1 C2 Fe1 127.88(16) . . . . ?
C16 C1 C2 C3 -178.32(17) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C22 C3 C4 Fe1 128.27(16) . . . . ?
C22 C3 C4 C5 -177.33(17) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C22 C27 C26 1.0(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C28 C33 C32 2.8(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C28 -1.3(3) . . . . ?
C33 C28 C29 C30 -2.3(3) . . . . ?
C34 P2 C40 C41 -8.0(2) . . . . ?
C34 P2 C40 C45 175.19(15) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C34 C39 C38 -0.7(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C39 C34 C35 C36 0.7(3) . . . . ?
C40 P2 C34 C35 131.00(15) . . . . ?
C40 P2 C34 C39 -53.88(18) . . . . ?
C40 C41 C42 C43 -1.2(3) . . . . ?
C41 C40 C45 C44 1.8(3) . . . . ?
C41 C42 C43 C44 1.8(4) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C43 C44 C45 C40 -1.2(3) . . . . ?
C45 C40 C41 C42 -0.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
-4 -5 6 0.0535 -4.0000 -5.0000 5.9998 0.2048 0.7432 0.6396
3 5 -6 0.0603 3.0000 5.0000 -5.9998 -0.1973 -0.6835 -0.6962
12 0 -1 0.0742 12.0000 0.0000 -0.9999 -0.1548 -0.6979 0.6390
-12 1 0 0.0476 -12.0000 1.0000 -0.0000 0.1327 0.5933 -0.8042
8 0 -14 0.0574 8.0000 0.0000 -13.9999 -0.9611 -0.2160 -0.1100
-9 1 14 0.0377 -9.0000 1.0000 14.0000 1.0109 0.1524 -0.0716
3 -5 -8 0.0616 3.0000 -5.0000 -8.0001 -0.7487 0.5869 0.4730
7 -3 6 0.0795 7.0000 -3.0000 5.9999 0.2065 -0.1603 1.0123
4 0 10 0.0653 4.0000 -0.0000 10.0000 0.6133 -0.4258 0.6284
-5 1 -9 0.0372 -5.0000 1.0000 -9.0000 -0.4991 0.3436 -0.7698
-4 -2 14 0.0464 -4.0000 -2.0000 13.9999 0.8464 0.2237 0.5863
3 0 -14 0.0518 3.0000 0.0000 -14.0000 -0.9234 0.0826 -0.3930

_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_cmh027_red
_database_code_depnum_ccdc_archive 'CCDC 1448683'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H41 Fe P Si'
_chemical_formula_sum            'C36 H41 Fe P Si'
_chemical_formula_weight         588.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H41FePSi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6876(2)
_cell_length_b                   16.4330(3)
_cell_length_c                   17.8191(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3129.54(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    122.8(6)
_cell_measurement_theta_max      66.2730
_cell_measurement_theta_min      4.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.871
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.5012
_exptl_crystal_size_mid          0.4774
_exptl_crystal_size_min          0.3237
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9232
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.827
_diffrn_reflns_theta_min         4.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4087  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00  159.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -60.0000 126

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   89.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   75.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00   67.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -83.00  -39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4087  125.0000 -180.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0452378000
_diffrn_orient_matrix_UB_12      -0.0703640000
_diffrn_orient_matrix_UB_13      -0.0502449000
_diffrn_orient_matrix_UB_21      -0.0483450000
_diffrn_orient_matrix_UB_22      -0.0619335000
_diffrn_orient_matrix_UB_23      0.0580401000
_diffrn_orient_matrix_UB_31      -0.1280950000
_diffrn_orient_matrix_UB_32      -0.0016076000
_diffrn_orient_matrix_UB_33      -0.0396948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.805
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                4852
_reflns_number_total             5039
_reflns_odcompleteness_completeness 98.40
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.042
_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)+(0.0600P)²+0.5716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.024) H4(0.026) H11A(0.076) H11B(0.076) H11C(0.076)
 H12A(0.086) H12B(0.086) H12C(0.086) H13A(0.078) H13B(0.078) H13C(0.078)
 H14A(0.056) H14B(0.056) H14C(0.056) H15A(0.062) H15B(0.062) H15C(0.062)
 H17(0.034) H18(0.041) H19(0.038) H20(0.038) H21(0.032) H23(0.038) H24(0.048)
 H25(0.047) H26(0.044) H27(0.035) H29(0.032) H30(0.041) H31(0.043) H32(0.039)
 H33(0.031) H34A(0.047) H34B(0.047) H34C(0.047) H35A(0.061) H35B(0.061)
 H35C(0.061) H36A(0.054) H36B(0.054) H36C(0.054)
 Fixed X: H2(0.6173) H4(0.683) H11A(0.822) H11B(0.9552) H11C(0.8367)
 H12A(0.8434) H12B(0.9549) H12C(0.8177) H13A(0.9353) H13B(1.0172) H13C(0.8723)
 H14A(0.9213) H14B(1.0537) H14C(0.9422) H15A(0.8783) H15B(1.019) H15C(0.9171)
 H17(0.5839) H18(0.5552) H19(0.5181) H20(0.5141) H21(0.5445) H23(0.5258)
 H24(0.5457) H25(0.6654) H26(0.7623) H27(0.7433) H29(0.7103) H30(0.7745)
 H31(0.7719) H32(0.6974) H33(0.6302) H34A(0.3509) H34B(0.2208) H34C(0.3423)
 H35A(0.2312) H35B(0.154) H35C(0.2766) H36A(0.3344) H36B(0.1963) H36C(0.2899)
 Fixed Y: H2(0.4159) H4(0.1736) H11A(0.4152) H11B(0.3812) H11C(0.3262)
 H12A(0.4903) H12B(0.5008) H12C(0.4929) H13A(0.3123) H13B(0.3854) H13C(0.3961)
 H14A(0.131) H14B(0.1679) H14C(0.1844) H15A(0.193) H15B(0.187) H15C(0.136)
 H17(0.3741) H18(0.4872) H19(0.613) H20(0.6237) H21(0.5111) H23(0.4072)
 H24(0.4323) H25(0.348) H26(0.2355) H27(0.2099) H29(0.0604) H30(-0.062) H31(-
 0.0853) H32(0.0153) H33(0.1377) H34A(0.3111) H34B(0.2673) H34C(0.2169)
 H35A(0.3082) H35B(0.3262) H35C(0.3753) H36A(0.1008) H36B(0.1302) H36C(0.1291)
 Fixed Z: H2(0.7279) H4(0.699) H11A(0.9408) H11B(0.9604) H11C(0.9713)
 H12A(0.7425) H12B(0.7988) H12C(0.8291) H13A(0.6214) H13B(0.6493) H13C(0.6398)
 H14A(0.7389) H14B(0.7222) H14C(0.6671) H15A(0.9369) H15B(0.9126) H15C(0.8703)
 H17(0.9732) H18(1.0474) H19(0.9927) H20(0.8645) H21(0.7895) H23(0.6127)
 H24(0.4858) H25(0.4114) H26(0.4639) H27(0.591) H29(0.7385) H30(0.7874)
 H31(0.9142) H32(0.9947) H33(0.9467) H34A(0.7046) H34B(0.7084) H34C(0.692)
 H35A(0.9266) H35B(0.8537) H35C(0.8704) H36A(0.8187) H36B(0.8306) H36C(0.8983)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75279(5) 0.29625(3) 0.78586(3) 0.01631(16) Uani 1 1 d . . . . .
P1 P 0.52805(8) 0.25937(6) 0.86729(5) 0.0195(2) Uani 1 1 d . . . . .
Si1 Si 0.33028(9) 0.24515(7) 0.82270(6) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.5837(4) 0.3545(2) 0.8260(2) 0.0199(8) Uani 1 1 d . . . . .
C2 C 0.6014(4) 0.3614(2) 0.7481(2) 0.0204(8) Uani 1 1 d . . . . .
H2 H 0.6173 0.4159 0.7279 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6221(3) 0.2935(2) 0.6990(2) 0.0210(8) Uani 1 1 d . . . . .
C4 C 0.6415(3) 0.2144(2) 0.7304(2) 0.0215(8) Uani 1 1 d . . . . .
H4 H 0.6830 0.1736 0.6990 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6279(3) 0.1966(2) 0.8084(2) 0.0204(8) Uani 1 1 d . . . . .
C6 C 0.8880(4) 0.3369(3) 0.8618(2) 0.0273(9) Uani 1 1 d . . . . .
C7 C 0.8898(4) 0.3850(3) 0.7949(3) 0.0298(10) Uani 1 1 d . . . . .
C8 C 0.9182(4) 0.3322(3) 0.7336(2) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.9313(3) 0.2517(3) 0.7624(2) 0.0234(8) Uani 1 1 d . . . . .
C10 C 0.9152(3) 0.2554(3) 0.8411(2) 0.0228(8) Uani 1 1 d . . . . .
C11 C 0.8742(5) 0.3676(4) 0.9407(3) 0.0509(15) Uani 1 1 d . . . . .
H11A H 0.8220 0.4152 0.9408 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.9552 0.3812 0.9604 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.8367 0.3262 0.9713 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.8751(5) 0.4753(3) 0.7910(4) 0.0574(17) Uani 1 1 d . . . . .
H12A H 0.8434 0.4903 0.7425 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.9549 0.5008 0.7988 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.8177 0.4929 0.8291 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.9375(5) 0.3589(4) 0.6538(3) 0.0520(16) Uani 1 1 d . . . . .
H13A H 0.9353 0.3123 0.6214 0.078 Uiso 1 1 calc GR . . . .
H13B H 1.0172 0.3854 0.6493 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.8723 0.3961 0.6398 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.9651(4) 0.1771(3) 0.7187(3) 0.0376(11) Uani 1 1 d . . . . .
H14A H 0.9213 0.1310 0.7389 0.056 Uiso 1 1 calc GR . . . .
H14B H 1.0537 0.1679 0.7222 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.9422 0.1844 0.6671 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.9341(4) 0.1867(3) 0.8950(3) 0.0411(12) Uani 1 1 d . . . . .
H15A H 0.8783 0.1930 0.9369 0.062 Uiso 1 1 calc GR . . . .
H15B H 1.0190 0.1870 0.9126 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.9171 0.1360 0.8703 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.5692(3) 0.4291(2) 0.8730(2) 0.0192(8) Uani 1 1 d . . . . .
C17 C 0.5706(4) 0.4244(3) 0.9505(2) 0.0284(9) Uani 1 1 d . . . . .
H17 H 0.5839 0.3741 0.9732 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5526(5) 0.4922(3) 0.9955(2) 0.0343(10) Uani 1 1 d . . . . .
H18 H 0.5552 0.4872 1.0474 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5309(4) 0.5673(3) 0.9629(3) 0.0318(9) Uani 1 1 d . . . . .
H19 H 0.5181 0.6130 0.9927 0.038 Uiso 1 1 calc R . . . .
C20 C 0.5284(4) 0.5733(3) 0.8867(3) 0.0314(9) Uani 1 1 d . . . . .
H20 H 0.5141 0.6237 0.8645 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5470(4) 0.5055(2) 0.8414(2) 0.0264(9) Uani 1 1 d . . . . .
H21 H 0.5445 0.5111 0.7895 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6346(3) 0.3069(3) 0.6170(2) 0.0230(8) Uani 1 1 d . . . . .
C23 C 0.5745(4) 0.3727(3) 0.5834(2) 0.0320(10) Uani 1 1 d . . . . .
H23 H 0.5258 0.4072 0.6127 0.038 Uiso 1 1 calc R . . . .
C24 C 0.5862(5) 0.3877(3) 0.5070(3) 0.0402(11) Uani 1 1 d . . . . .
H24 H 0.5457 0.4323 0.4858 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6569(5) 0.3373(3) 0.4624(2) 0.0388(11) Uani 1 1 d . . . . .
H25 H 0.6654 0.3480 0.4114 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7154(5) 0.2703(3) 0.4939(2) 0.0365(11) Uani 1 1 d . . . . .
H26 H 0.7623 0.2355 0.4639 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7040(4) 0.2552(3) 0.5704(2) 0.0295(9) Uani 1 1 d . . . . .
H27 H 0.7433 0.2099 0.5910 0.035 Uiso 1 1 calc R . . . .
C28 C 0.6651(4) 0.1154(2) 0.8374(2) 0.0222(8) Uani 1 1 d . . . . .
C29 C 0.7080(4) 0.0523(2) 0.7901(3) 0.0267(9) Uani 1 1 d . . . . .
H29 H 0.7103 0.0604 0.7385 0.032 Uiso 1 1 calc R . . . .
C30 C 0.7465(4) -0.0214(3) 0.8197(3) 0.0340(10) Uani 1 1 d . . . . .
H30 H 0.7745 -0.0620 0.7874 0.041 Uiso 1 1 calc R . . . .
C31 C 0.7443(5) -0.0358(3) 0.8952(3) 0.0360(10) Uani 1 1 d . . . . .
H31 H 0.7719 -0.0853 0.9142 0.043 Uiso 1 1 calc R . . . .
C32 C 0.7003(4) 0.0245(3) 0.9432(3) 0.0324(10) Uani 1 1 d . . . . .
H32 H 0.6974 0.0153 0.9947 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6607(4) 0.0983(3) 0.9141(2) 0.0262(9) Uani 1 1 d . . . . .
H33 H 0.6302 0.1377 0.9467 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3084(4) 0.2622(3) 0.7193(2) 0.0314(9) Uani 1 1 d . . . . .
H34A H 0.3509 0.3111 0.7046 0.047 Uiso 1 1 calc GR . . . .
H34B H 0.2208 0.2673 0.7084 0.047 Uiso 1 1 calc GR . . . .
H34C H 0.3423 0.2169 0.6920 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.2366(4) 0.3232(3) 0.8747(3) 0.0406(11) Uani 1 1 d . . . . .
H35A H 0.2312 0.3082 0.9266 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.1540 0.3262 0.8537 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.2766 0.3753 0.8704 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.2818(4) 0.1383(3) 0.8453(3) 0.0358(11) Uani 1 1 d . . . . .
H36A H 0.3344 0.1008 0.8187 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.1963 0.1302 0.8306 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.2899 0.1291 0.8983 0.054 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 C1 2.167(4) . ?
Fe1 C2 2.053(4) . ?
Fe1 C3 2.086(4) . ?
Fe1 C4 2.048(4) . ?
Fe1 C5 2.150(4) . ?
Fe1 C6 2.089(4) . ?
Fe1 C7 2.073(4) . ?
Fe1 C8 2.083(4) . ?
Fe1 C9 2.085(4) . ?
Fe1 C10 2.105(4) . ?
P1 Si1 2.2702(13) . ?
P1 C1 1.828(4) . ?
P1 C5 1.817(4) . ?
Si1 C34 1.879(4) . ?
Si1 C35 1.872(5) . ?
Si1 C36 1.875(5) . ?
C1 C2 1.405(5) . ?
C1 C16 1.493(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.436(6) . ?
C3 C4 1.430(5) . ?
C3 C22 1.483(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.428(5) . ?
C5 C28 1.484(5) . ?
C6 C7 1.431(7) . ?
C6 C10 1.419(6) . ?
C6 C11 1.501(6) . ?
C7 C8 1.427(7) . ?
C7 C12 1.494(6) . ?
C8 C9 1.425(6) . ?
C8 C13 1.503(6) . ?
C9 C10 1.414(5) . ?
C9 C14 1.498(6) . ?
C10 C15 1.497(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.384(6) . ?
C16 C21 1.396(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(6) . ?
C22 C27 1.401(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(6) . ?
C28 C33 1.396(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C2 Fe1 C1 38.77(15) . . ?
C2 Fe1 C3 40.57(16) . . ?
C2 Fe1 C5 88.23(15) . . ?
C2 Fe1 C6 126.20(17) . . ?
C2 Fe1 C7 102.44(16) . . ?
C2 Fe1 C8 112.00(16) . . ?
C2 Fe1 C9 146.93(16) . . ?
C2 Fe1 C10 165.71(16) . . ?
C3 Fe1 C1 72.29(14) . . ?
C3 Fe1 C5 72.95(15) . . ?
C3 Fe1 C6 161.98(17) . . ?
C3 Fe1 C10 153.16(16) . . ?
C4 Fe1 C1 87.98(15) . . ?
C4 Fe1 C2 74.14(16) . . ?
C4 Fe1 C3 40.46(15) . . ?
C4 Fe1 C5 39.66(15) . . ?
C4 Fe1 C6 157.43(17) . . ?
C4 Fe1 C7 155.39(18) . . ?
C4 Fe1 C8 117.59(17) . . ?
C4 Fe1 C9 101.78(16) . . ?
C4 Fe1 C10 119.66(16) . . ?
C5 Fe1 C1 75.95(15) . . ?
C6 Fe1 C1 102.83(15) . . ?
C6 Fe1 C5 123.46(17) . . ?
C6 Fe1 C10 39.54(17) . . ?
C7 Fe1 C1 104.64(16) . . ?
C7 Fe1 C3 123.10(17) . . ?
C7 Fe1 C5 163.66(17) . . ?
C7 Fe1 C6 40.21(18) . . ?
C7 Fe1 C8 40.18(19) . . ?
C7 Fe1 C9 67.43(17) . . ?
C7 Fe1 C10 66.76(16) . . ?
C8 Fe1 C1 136.88(17) . . ?
C8 Fe1 C3 104.04(15) . . ?
C8 Fe1 C5 145.69(17) . . ?
C8 Fe1 C6 67.18(16) . . ?
C8 Fe1 C9 39.97(17) . . ?
C8 Fe1 C10 66.40(16) . . ?
C9 Fe1 C1 169.82(15) . . ?
C9 Fe1 C3 117.13(15) . . ?
C9 Fe1 C5 109.76(15) . . ?
C9 Fe1 C6 67.01(16) . . ?
C9 Fe1 C10 39.44(15) . . ?
C10 Fe1 C1 132.42(15) . . ?
C10 Fe1 C5 100.46(15) . . ?
C1 P1 Si1 104.47(13) . . ?
C5 P1 Si1 106.65(13) . . ?
C5 P1 C1 93.56(18) . . ?
C34 Si1 P1 116.36(13) . . ?
C35 Si1 P1 104.72(15) . . ?
C35 Si1 C34 108.5(2) . . ?
C35 Si1 C36 112.8(2) . . ?
C36 Si1 P1 106.16(15) . . ?
C36 Si1 C34 108.4(2) . . ?
P1 C1 Fe1 91.49(16) . . ?
C2 C1 Fe1 66.3(2) . . ?
C2 C1 P1 120.7(3) . . ?
C2 C1 C16 120.2(4) . . ?
C16 C1 Fe1 129.4(3) . . ?
C16 C1 P1 116.3(3) . . ?
Fe1 C2 H2 117.3 . . ?
C1 C2 Fe1 75.0(2) . . ?
C1 C2 H2 117.3 . . ?
C1 C2 C3 124.1(4) . . ?
C3 C2 Fe1 70.9(2) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 Fe1 68.5(2) . . ?
C2 C3 C22 120.0(4) . . ?
C4 C3 Fe1 68.4(2) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C22 120.5(4) . . ?
C22 C3 Fe1 131.9(3) . . ?
Fe1 C4 H4 117.6 . . ?
C3 C4 Fe1 71.2(2) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 Fe1 74.0(2) . . ?
C5 C4 C3 123.6(4) . . ?
C5 C4 H4 117.6 . . ?
P1 C5 Fe1 92.30(17) . . ?
C4 C5 Fe1 66.3(2) . . ?
C4 C5 P1 120.3(3) . . ?
C4 C5 C28 119.7(4) . . ?
C28 C5 Fe1 125.7(3) . . ?
C28 C5 P1 117.8(3) . . ?
C7 C6 Fe1 69.3(2) . . ?
C7 C6 C11 126.6(5) . . ?
C10 C6 Fe1 70.8(2) . . ?
C10 C6 C7 107.6(4) . . ?
C10 C6 C11 125.6(5) . . ?
C11 C6 Fe1 130.3(3) . . ?
C6 C7 Fe1 70.5(2) . . ?
C6 C7 C12 125.9(5) . . ?
C8 C7 Fe1 70.3(2) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 C12 126.2(5) . . ?
C12 C7 Fe1 128.4(3) . . ?
C7 C8 Fe1 69.5(2) . . ?
C7 C8 C13 125.1(5) . . ?
C9 C8 Fe1 70.1(2) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 C13 126.8(5) . . ?
C13 C8 Fe1 128.5(3) . . ?
C8 C9 Fe1 69.9(2) . . ?
C8 C9 C14 126.6(4) . . ?
C10 C9 Fe1 71.0(2) . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 C14 125.4(4) . . ?
C14 C9 Fe1 127.8(3) . . ?
C6 C10 Fe1 69.6(2) . . ?
C6 C10 C15 124.9(4) . . ?
C9 C10 Fe1 69.5(2) . . ?
C9 C10 C6 108.9(4) . . ?
C9 C10 C15 126.0(4) . . ?
C15 C10 Fe1 130.7(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 120.9(4) . . ?
C17 C16 C21 117.1(4) . . ?
C21 C16 C1 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C3 119.8(4) . . ?
C23 C22 C27 117.4(4) . . ?
C27 C22 C3 122.8(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C5 122.7(4) . . ?
C33 C28 C5 120.8(4) . . ?
C33 C28 C29 116.5(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.2(4) . . ?
C32 C33 H33 118.9 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 53.8(3) . . . . ?
Fe1 C1 C16 C17 -87.4(5) . . . . ?
Fe1 C1 C16 C21 96.2(4) . . . . ?
Fe1 C2 C3 C4 47.5(3) . . . . ?
Fe1 C2 C3 C22 -126.9(3) . . . . ?
Fe1 C3 C4 C5 54.8(3) . . . . ?
Fe1 C3 C22 C23 -115.6(4) . . . . ?
Fe1 C3 C22 C27 65.2(5) . . . . ?
Fe1 C4 C5 P1 78.1(2) . . . . ?
Fe1 C4 C5 C28 -118.9(3) . . . . ?
Fe1 C5 C28 C29 -84.3(4) . . . . ?
Fe1 C5 C28 C33 94.8(4) . . . . ?
Fe1 C6 C7 C8 -60.8(3) . . . . ?
Fe1 C6 C7 C12 123.9(4) . . . . ?
Fe1 C6 C10 C9 58.6(3) . . . . ?
Fe1 C6 C10 C15 -126.1(4) . . . . ?
Fe1 C7 C8 C9 -59.7(3) . . . . ?
Fe1 C7 C8 C13 123.3(4) . . . . ?
Fe1 C8 C9 C10 -61.3(3) . . . . ?
Fe1 C8 C9 C14 122.8(4) . . . . ?
Fe1 C9 C10 C6 -58.6(3) . . . . ?
Fe1 C9 C10 C15 126.1(4) . . . . ?
P1 C1 C2 Fe1 -76.8(3) . . . . ?
P1 C1 C2 C3 -23.0(5) . . . . ?
P1 C1 C16 C17 28.8(5) . . . . ?
P1 C1 C16 C21 -147.5(3) . . . . ?
P1 C5 C28 C29 160.0(3) . . . . ?
P1 C5 C28 C33 -20.9(5) . . . . ?
Si1 P1 C1 Fe1 -129.01(10) . . . . ?
Si1 P1 C1 C2 -65.9(3) . . . . ?
Si1 P1 C1 C16 94.9(3) . . . . ?
Si1 P1 C5 Fe1 127.23(10) . . . . ?
Si1 P1 C5 C4 63.5(3) . . . . ?
Si1 P1 C5 C28 -99.8(3) . . . . ?
C1 P1 C5 Fe1 20.98(17) . . . . ?
C1 P1 C5 C4 -42.8(3) . . . . ?
C1 P1 C5 C28 153.9(3) . . . . ?
C1 C2 C3 Fe1 -55.6(4) . . . . ?
C1 C2 C3 C4 -8.1(6) . . . . ?
C1 C2 C3 C22 177.5(4) . . . . ?
C1 C16 C17 C18 -177.5(4) . . . . ?
C1 C16 C21 C20 177.1(4) . . . . ?
C2 C1 C16 C17 -170.2(4) . . . . ?
C2 C1 C16 C21 13.4(6) . . . . ?
C2 C3 C4 Fe1 -47.6(3) . . . . ?
C2 C3 C4 C5 7.3(5) . . . . ?
C2 C3 C22 C23 -28.5(5) . . . . ?
C2 C3 C22 C27 152.2(4) . . . . ?
C3 C4 C5 Fe1 -53.6(3) . . . . ?
C3 C4 C5 P1 24.5(5) . . . . ?
C3 C4 C5 C28 -172.5(3) . . . . ?
C3 C22 C23 C24 178.9(4) . . . . ?
C3 C22 C27 C26 -179.0(4) . . . . ?
C4 C3 C22 C23 157.1(4) . . . . ?
C4 C3 C22 C27 -22.2(6) . . . . ?
C4 C5 C28 C29 -3.5(6) . . . . ?
C4 C5 C28 C33 175.6(4) . . . . ?
C5 P1 C1 Fe1 -20.80(16) . . . . ?
C5 P1 C1 C2 42.3(3) . . . . ?
C5 P1 C1 C16 -156.9(3) . . . . ?
C5 C28 C29 C30 177.4(4) . . . . ?
C5 C28 C33 C32 -176.9(4) . . . . ?
C6 C7 C8 Fe1 60.9(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 C13 -175.8(4) . . . . ?
C7 C6 C10 Fe1 -59.8(3) . . . . ?
C7 C6 C10 C9 -1.2(4) . . . . ?
C7 C6 C10 C15 174.1(4) . . . . ?
C7 C8 C9 Fe1 59.4(3) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C7 C8 C9 C14 -177.9(4) . . . . ?
C8 C9 C10 Fe1 60.6(3) . . . . ?
C8 C9 C10 C6 2.0(5) . . . . ?
C8 C9 C10 C15 -173.3(4) . . . . ?
C10 C6 C7 Fe1 60.8(3) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C10 C6 C7 C12 -175.3(4) . . . . ?
C11 C6 C7 Fe1 -125.5(4) . . . . ?
C11 C6 C7 C8 173.8(4) . . . . ?
C11 C6 C7 C12 -1.6(7) . . . . ?
C11 C6 C10 Fe1 126.4(4) . . . . ?
C11 C6 C10 C9 -175.0(4) . . . . ?
C11 C6 C10 C15 0.3(7) . . . . ?
C12 C7 C8 Fe1 -123.8(4) . . . . ?
C12 C7 C8 C9 176.5(4) . . . . ?
C12 C7 C8 C13 -0.5(7) . . . . ?
C13 C8 C9 Fe1 -123.7(4) . . . . ?
C13 C8 C9 C10 175.0(4) . . . . ?
C13 C8 C9 C14 -1.0(7) . . . . ?
C14 C9 C10 Fe1 -123.4(4) . . . . ?
C14 C9 C10 C6 178.0(4) . . . . ?
C14 C9 C10 C15 2.7(6) . . . . ?
C16 C1 C2 Fe1 123.1(3) . . . . ?
C16 C1 C2 C3 176.9(3) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 -0.3(7) . . . . ?
C21 C16 C17 C18 -1.0(6) . . . . ?
C22 C3 C4 Fe1 126.9(3) . . . . ?
C22 C3 C4 C5 -178.3(3) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C23 C22 C27 C26 1.7(6) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C22 -0.4(7) . . . . ?
C27 C22 C23 C24 -1.8(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C33 C32 2.2(6) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 C28 -1.1(7) . . . . ?
C33 C28 C29 C30 -1.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
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 -6 0 0.2227 -6.0000 -6.0000 0.0000 0.1508 0.6617 0.7782
0 -8 7 0.1623 0.0000 -8.0000 7.0000 0.2112 0.9017 -0.2650
6 -1 6 0.2541 6.0000 -1.0000 6.0000 0.0403 0.1201 -1.0051
6 6 0 0.2033 6.0000 6.0000 -0.0000 -0.1508 -0.6617 -0.7782
0 8 -7 0.1614 -0.0000 8.0000 -7.0000 -0.2112 -0.9017 0.2650
-6 1 -6 0.2307 -6.0000 1.0000 -6.0000 -0.0403 -0.1201 1.0051
0 6 10 0.2271 0.0000 6.0000 10.0000 -0.9246 0.2088 -0.4066
-6 4 2 0.2295 -6.0000 4.0000 2.0000 -0.6534 0.1584 0.6828
7 -3 -1 0.2351 7.0000 -3.0000 -1.0000 0.5780 -0.2107 -0.8521
5 -5 -5 0.2368 5.0000 -5.0000 -5.0000 0.8292 -0.2223 -0.4340
0 -6 -10 0.2533 -0.0000 -6.0000 -10.0000 0.9246 -0.2088 0.4066
-7 3 -1 0.2324 -7.0000 3.0000 -1.0000 -0.4775 0.0946 0.9315
0 -11 1 0.0886 0.0000 -11.0000 1.0000 0.7238 0.7393 -0.0220
-4 8 -4 0.2146 -4.0000 8.0000 -4.0000 -0.5429 -0.5342 0.6583
4 8 3 0.2395 4.0000 8.0000 3.0000 -0.5327 -0.5147 -0.6443
0 11 -1 0.2426 -0.0000 11.0000 -1.0000 -0.7238 -0.7393 0.0220
0 0 12 0.2393 0.0000 0.0000 12.0000 -0.6029 0.6965 -0.4763
-6 -1 7 0.2765 -6.0000 -1.0000 7.0000 -0.5528 0.7583 0.4923
6 1 -6 0.2454 6.0000 1.0000 -6.0000 0.5025 -0.7002 -0.5320
-6 6 0 0.2066 -6.0000 6.0000 -0.0000 -0.6936 -0.0815 0.7589
0 9 7 0.2229 0.0000 9.0000 7.0000 -0.9850 -0.1511 -0.2923

_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_cmh037_mp
_database_code_depnum_ccdc_archive 'CCDC 1448684'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 Fe P'
_chemical_formula_sum            'C34 H35 Fe P'
_chemical_formula_weight         530.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H35FeP
_chemical_oxdiff_usercomment     Hexan-Fraktion
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.89052(5)
_cell_length_b                   16.24733(7)
_cell_length_c                   17.19538(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.3153(5)
_cell_angle_gamma                90
_cell_volume                     2726.76(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43418
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3860
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.128
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.3957
_exptl_crystal_size_mid          0.2794
_exptl_crystal_size_min          0.1335
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.567
_diffrn_reflns_theta_min         3.767
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -57.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939  -57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -125.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
 10 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 15 omega  -70.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   57.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 16 omega  -70.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 20 omega   29.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 21 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
 22 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000    0.0000 113

#__ type_ start__ end____ width___ exp.time_
 23 omega   23.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
 24 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   79.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 26 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 27 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000 -150.0000 113

#__ type_ start__ end____ width___ exp.time_
 28 omega    2.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -125.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 30 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 31 omega   28.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 32 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 33 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 34 omega  -11.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -110.0000  128.0000 100

#__ type_ start__ end____ width___ exp.time_
 35 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 36 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 37 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 38 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 39 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -57.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 40 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 41 omega   32.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 42 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 43 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 44 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 45 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 46 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -57.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 47 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 49 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 50 omega   29.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -110.0000  128.0000 86

#__ type_ start__ end____ width___ exp.time_
 51 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 52 omega   -5.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   19.0000    0.0000 127

#__ type_ start__ end____ width___ exp.time_
 53 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 54 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 55 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 56 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 57 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 58 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 59 omega   28.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 60 omega   73.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -30.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0063183000
_diffrn_orient_matrix_UB_12      -0.0923431000
_diffrn_orient_matrix_UB_13      -0.0193114000
_diffrn_orient_matrix_UB_21      0.1556850000
_diffrn_orient_matrix_UB_22      0.0070556000
_diffrn_orient_matrix_UB_23      0.0013373000
_diffrn_orient_matrix_UB_31      0.0252049000
_diffrn_orient_matrix_UB_32      -0.0202505000
_diffrn_orient_matrix_UB_33      0.0887250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5289
_reflns_number_total             5489
_reflns_odcompleteness_completeness 99.94
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+1.3533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.023) H4(0.023) H6A(0.044) H6B(0.044) H6C(0.044) H12A(0.07)
 H12B(0.07) H12C(0.07) H13A(0.099) H13B(0.099) H13C(0.099) H14A(0.091)
 H14B(0.091) H14C(0.091) H15A(0.064) H15B(0.064) H15C(0.064) H16A(0.045)
 H16B(0.045) H16C(0.045) H18(0.028) H19(0.035) H20(0.041) H21(0.048) H22(0.037)
 H24(0.032) H25(0.038) H26(0.041) H27(0.041) H28(0.033) H30(0.029) H31(0.036)
 H32(0.039) H33(0.037) H34(0.03)
 Fixed X: H2(0.0217) H4(0.3577) H6A(0.0927) H6B(0.2244) H6C(0.1269)
 H12A(0.5039) H12B(0.5907) H12C(0.6192) H13A(0.1638) H13B(0.2852) H13C(0.2996)
 H14A(0.1003) H14B(0.1376) H14C(0.0558) H15A(0.3803) H15B(0.3694) H15C(0.237)
 H16A(0.6443) H16B(0.6507) H16C(0.5693) H18(0.2122) H19(0.1076) H20(-0.0955)
 H21(-0.1953) H22(-0.0899) H24(-0.0136) H25(-0.1162) H26(-0.0694) H27(0.0837)
 H28(0.1907) H30(0.5331) H31(0.7635) H32(0.8856) H33(0.7742) H34(0.5447)
 Fixed Y: H2(0.7174) H4(0.8549) H6A(0.8813) H6B(0.933) H6C(0.906) H12A(0.6089)
 H12B(0.5526) H12C(0.6475) H13A(0.522) H13B(0.4624) H13C(0.5254) H14A(0.6009)
 H14B(0.5128) H14C(0.5738) H15A(0.7442) H15B(0.6556) H15C(0.7013) H16A(0.7276)
 H16B(0.6801) H16C(0.763) H18(0.654) H19(0.55) H20(0.4929) H21(0.5435)
 H22(0.6458) H24(0.7286) H25(0.7731) H26(0.9034) H27(0.9876) H28(0.9422)
 H30(0.916) H31(0.9436) H32(0.8864) H33(0.802) H34(0.7722)
 Fixed Z: H2(0.4453) H4(0.5291) H6A(0.2559) H6B(0.2863) H6C(0.345)
 H12A(0.3635) H12B(0.4268) H12C(0.4262) H13A(0.3942) H13B(0.4255) H13C(0.3583)
 H14A(0.5948) H14B(0.5678) H14C(0.5069) H15A(0.6651) H15B(0.6996) H15C(0.659)
 H16A(0.5343) H16B(0.6142) H16C(0.6007) H18(0.2338) H19(0.155) H20(0.1793)
 H21(0.2828) H22(0.3634) H24(0.5653) H25(0.6691) H26(0.7218) H27(0.6717)
 H28(0.5696) H30(0.5106) H31(0.5175) H32(0.4267) H33(0.3284) H34(0.3221)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29347(2) 0.70721(2) 0.46831(2) 0.01708(7) Uani 1 1 d . . . . .
P1 P 0.26485(4) 0.79394(2) 0.32057(2) 0.01937(9) Uani 1 1 d . . . . .
C1 C 0.14867(14) 0.72576(9) 0.36147(8) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.09761(14) 0.74949(8) 0.43060(8) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.0217 0.7174 0.4453 0.023 Uiso 1 1 calc R . . . .
C3 C 0.16609(14) 0.80541(8) 0.48734(8) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.30153(14) 0.83251(8) 0.48163(8) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.3577 0.8549 0.5291 0.023 Uiso 1 1 calc R . . . .
C5 C 0.36692(14) 0.81489(8) 0.41564(8) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.16523(17) 0.89016(10) 0.29939(10) 0.0296(3) Uani 1 1 d . . . . .
H6A H 0.0927 0.8813 0.2559 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.2244 0.9330 0.2863 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.1269 0.9060 0.3450 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.44790(18) 0.61940(9) 0.47137(9) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.3188(2) 0.57943(10) 0.46618(10) 0.0362(4) Uani 1 1 d . . . . .
C9 C 0.25863(18) 0.60222(10) 0.53251(10) 0.0337(4) Uani 1 1 d . . . . .
C10 C 0.35062(16) 0.65612(10) 0.57988(9) 0.0261(3) Uani 1 1 d . . . . .
C11 C 0.46785(15) 0.66709(9) 0.54255(8) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.5495(2) 0.60591(13) 0.41709(11) 0.0467(5) Uani 1 1 d . . . . .
H12A H 0.5039 0.6089 0.3635 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.5907 0.5526 0.4268 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.6192 0.6475 0.4262 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.2617(3) 0.51666(11) 0.40559(14) 0.0662(8) Uani 1 1 d . . . . .
H13A H 0.1638 0.5220 0.3942 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.2852 0.4624 0.4255 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.2996 0.5254 0.3583 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.1261(2) 0.56950(14) 0.55230(16) 0.0605(7) Uani 1 1 d . . . . .
H14A H 0.1003 0.6009 0.5948 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.1376 0.5128 0.5678 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.0558 0.5738 0.5069 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.3327(2) 0.69260(14) 0.65794(10) 0.0429(5) Uani 1 1 d . . . . .
H15A H 0.3803 0.7442 0.6651 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.3694 0.6556 0.6996 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.2370 0.7013 0.6590 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.59433(16) 0.71362(10) 0.57589(11) 0.0300(4) Uani 1 1 d . . . . .
H16A H 0.6443 0.7276 0.5343 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.6507 0.6801 0.6142 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.5693 0.7630 0.6007 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.07652(15) 0.66062(8) 0.30978(8) 0.0203(3) Uani 1 1 d . . . . .
C18 C 0.13119(15) 0.63125(9) 0.24507(9) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.2122 0.6540 0.2338 0.028 Uiso 1 1 calc R . . . .
C19 C 0.06771(17) 0.56897(10) 0.19704(9) 0.0289(3) Uani 1 1 d . . . . .
H19 H 0.1076 0.5500 0.1550 0.035 Uiso 1 1 calc R . . . .
C20 C -0.05367(19) 0.53503(10) 0.21106(10) 0.0345(4) Uani 1 1 d . . . . .
H20 H -0.0955 0.4929 0.1793 0.041 Uiso 1 1 calc R . . . .
C21 C -0.1123(2) 0.56500(12) 0.27340(11) 0.0397(4) Uani 1 1 d . . . . .
H21 H -0.1953 0.5435 0.2828 0.048 Uiso 1 1 calc R . . . .
C22 C -0.04870(17) 0.62665(10) 0.32197(10) 0.0311(4) Uani 1 1 d . . . . .
H22 H -0.0899 0.6458 0.3634 0.037 Uiso 1 1 calc R . . . .
C23 C 0.10146(14) 0.83014(9) 0.55615(8) 0.0217(3) Uani 1 1 d . . . . .
C24 C 0.00737(16) 0.78047(10) 0.58683(10) 0.0268(3) Uani 1 1 d . . . . .
H24 H -0.0136 0.7286 0.5653 0.032 Uiso 1 1 calc R . . . .
C25 C -0.05517(17) 0.80730(12) 0.64880(10) 0.0316(4) Uani 1 1 d . . . . .
H25 H -0.1162 0.7731 0.6691 0.038 Uiso 1 1 calc R . . . .
C26 C -0.02683(17) 0.88519(12) 0.68055(10) 0.0344(4) Uani 1 1 d . . . . .
H26 H -0.0694 0.9034 0.7218 0.041 Uiso 1 1 calc R . . . .
C27 C 0.06469(17) 0.93537(11) 0.65065(10) 0.0344(4) Uani 1 1 d . . . . .
H27 H 0.0837 0.9876 0.6717 0.041 Uiso 1 1 calc R . . . .
C28 C 0.12865(16) 0.90798(10) 0.58909(9) 0.0277(3) Uani 1 1 d . . . . .
H28 H 0.1907 0.9422 0.5696 0.033 Uiso 1 1 calc R . . . .
C29 C 0.51291(14) 0.83768(8) 0.41775(8) 0.0197(3) Uani 1 1 d . . . . .
C30 C 0.58132(15) 0.89146(9) 0.47462(9) 0.0246(3) Uani 1 1 d . . . . .
H30 H 0.5331 0.9160 0.5106 0.029 Uiso 1 1 calc R . . . .
C31 C 0.71964(16) 0.90891(10) 0.47831(10) 0.0302(3) Uani 1 1 d . . . . .
H31 H 0.7635 0.9436 0.5175 0.036 Uiso 1 1 calc R . . . .
C32 C 0.79279(16) 0.87507(11) 0.42396(10) 0.0326(4) Uani 1 1 d . . . . .
H32 H 0.8856 0.8864 0.4267 0.039 Uiso 1 1 calc R . . . .
C33 C 0.72620(16) 0.82428(11) 0.36569(10) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.7742 0.8020 0.3284 0.037 Uiso 1 1 calc R . . . .
C34 C 0.58808(16) 0.80607(9) 0.36216(10) 0.0250(3) Uani 1 1 d . . . . .
H34 H 0.5447 0.7722 0.3221 0.030 Uiso 1 1 calc R . . . .


_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 C1 2.1599(14) . ?
Fe1 C2 2.0588(14) . ?
Fe1 C3 2.0912(14) . ?
Fe1 C4 2.0486(14) . ?
Fe1 C5 2.1498(14) . ?
Fe1 C7 2.0846(15) . ?
Fe1 C8 2.0922(16) . ?
Fe1 C9 2.0906(15) . ?
Fe1 C10 2.0828(15) . ?
Fe1 C11 2.0776(14) . ?
P1 C1 1.8175(14) . ?
P1 C5 1.8091(14) . ?
P1 C6 1.8525(16) . ?
C1 C2 1.418(2) . ?
C1 C17 1.4880(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.422(2) . ?
C3 C4 1.4285(19) . ?
C3 C23 1.488(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.4232(19) . ?
C5 C29 1.4854(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.423(3) . ?
C7 C11 1.435(2) . ?
C7 C12 1.494(2) . ?
C8 C9 1.418(3) . ?
C8 C13 1.501(2) . ?
C9 C10 1.421(2) . ?
C9 C14 1.503(3) . ?
C10 C11 1.425(2) . ?
C10 C15 1.504(2) . ?
C11 C16 1.494(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.398(2) . ?
C17 C22 1.402(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(2) . ?
C23 C28 1.394(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(2) . ?
C29 C34 1.400(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(2) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 39.19(5) . . ?
C2 Fe1 C3 40.07(5) . . ?
C2 Fe1 C5 87.75(5) . . ?
C2 Fe1 C7 152.20(6) . . ?
C2 Fe1 C8 115.77(6) . . ?
C2 Fe1 C9 102.21(6) . . ?
C2 Fe1 C10 121.62(6) . . ?
C2 Fe1 C11 160.64(6) . . ?
C3 Fe1 C1 72.14(5) . . ?
C3 Fe1 C5 72.44(5) . . ?
C3 Fe1 C8 146.78(7) . . ?
C4 Fe1 C1 87.99(5) . . ?
C4 Fe1 C2 73.81(5) . . ?
C4 Fe1 C3 40.35(5) . . ?
C4 Fe1 C5 39.54(5) . . ?
C4 Fe1 C7 131.47(6) . . ?
C4 Fe1 C8 170.20(6) . . ?
C4 Fe1 C9 139.34(7) . . ?
C4 Fe1 C10 107.05(6) . . ?
C4 Fe1 C11 103.28(6) . . ?
C5 Fe1 C1 75.57(5) . . ?
C7 Fe1 C1 119.95(6) . . ?
C7 Fe1 C3 167.36(6) . . ?
C7 Fe1 C5 105.75(6) . . ?
C7 Fe1 C8 39.82(7) . . ?
C7 Fe1 C9 67.10(7) . . ?
C8 Fe1 C1 100.85(6) . . ?
C8 Fe1 C5 138.64(7) . . ?
C9 Fe1 C1 114.81(6) . . ?
C9 Fe1 C3 112.64(7) . . ?
C9 Fe1 C5 169.21(6) . . ?
C9 Fe1 C8 39.64(8) . . ?
C10 Fe1 C1 151.98(6) . . ?
C10 Fe1 C3 103.92(6) . . ?
C10 Fe1 C5 130.74(6) . . ?
C10 Fe1 C7 67.38(6) . . ?
C10 Fe1 C8 66.74(6) . . ?
C10 Fe1 C9 39.80(6) . . ?
C11 Fe1 C1 159.49(6) . . ?
C11 Fe1 C3 127.19(6) . . ?
C11 Fe1 C5 102.16(5) . . ?
C11 Fe1 C7 40.34(6) . . ?
C11 Fe1 C8 67.02(6) . . ?
C11 Fe1 C9 67.10(6) . . ?
C11 Fe1 C10 40.05(6) . . ?
C1 P1 C6 103.94(7) . . ?
C5 P1 C1 93.46(6) . . ?
C5 P1 C6 102.72(7) . . ?
P1 C1 Fe1 92.32(6) . . ?
C2 C1 Fe1 66.55(8) . . ?
C2 C1 P1 119.46(10) . . ?
C2 C1 C17 119.51(12) . . ?
C17 C1 Fe1 126.63(10) . . ?
C17 C1 P1 118.33(10) . . ?
Fe1 C2 H2 117.6 . . ?
C1 C2 Fe1 74.26(8) . . ?
C1 C2 H2 117.6 . . ?
C1 C2 C3 123.65(13) . . ?
C3 C2 Fe1 71.19(8) . . ?
C3 C2 H2 117.6 . . ?
C2 C3 Fe1 68.74(8) . . ?
C2 C3 C4 119.84(13) . . ?
C2 C3 C23 119.99(12) . . ?
C4 C3 Fe1 68.22(8) . . ?
C4 C3 C23 119.98(13) . . ?
C23 C3 Fe1 132.66(10) . . ?
Fe1 C4 H4 118.0 . . ?
C3 C4 Fe1 71.42(8) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 Fe1 74.06(8) . . ?
C5 C4 C3 123.03(13) . . ?
C5 C4 H4 118.0 . . ?
P1 C5 Fe1 92.89(6) . . ?
C4 C5 Fe1 66.40(8) . . ?
C4 C5 P1 119.94(10) . . ?
C4 C5 C29 119.72(12) . . ?
C29 C5 Fe1 125.88(10) . . ?
C29 C5 P1 117.84(10) . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Fe1 70.38(9) . . ?
C8 C7 C11 107.34(15) . . ?
C8 C7 C12 125.57(17) . . ?
C11 C7 Fe1 69.57(8) . . ?
C11 C7 C12 126.75(17) . . ?
C12 C7 Fe1 130.45(11) . . ?
C7 C8 Fe1 69.80(9) . . ?
C7 C8 C13 125.9(2) . . ?
C9 C8 Fe1 70.12(9) . . ?
C9 C8 C7 108.64(14) . . ?
C9 C8 C13 125.2(2) . . ?
C13 C8 Fe1 130.81(12) . . ?
C8 C9 Fe1 70.24(9) . . ?
C8 C9 C10 107.99(15) . . ?
C8 C9 C14 125.75(18) . . ?
C10 C9 Fe1 69.80(9) . . ?
C10 C9 C14 126.08(19) . . ?
C14 C9 Fe1 129.22(13) . . ?
C9 C10 Fe1 70.39(9) . . ?
C9 C10 C11 108.13(14) . . ?
C9 C10 C15 126.70(16) . . ?
C11 C10 Fe1 69.78(8) . . ?
C11 C10 C15 125.11(15) . . ?
C15 C10 Fe1 127.69(12) . . ?
C7 C11 Fe1 70.10(8) . . ?
C7 C11 C16 126.26(15) . . ?
C10 C11 Fe1 70.17(8) . . ?
C10 C11 C7 107.89(14) . . ?
C10 C11 C16 125.62(14) . . ?
C16 C11 Fe1 129.58(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C1 120.57(13) . . ?
C18 C17 C22 116.71(13) . . ?
C22 C17 C1 122.71(13) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.73(14) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.67(15) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.67(15) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.89(16) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.27(16) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C3 122.81(14) . . ?
C28 C23 C3 119.25(13) . . ?
C28 C23 C24 117.82(14) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.04(15) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.14(15) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.69(15) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.11(16) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.18(15) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C5 122.02(13) . . ?
C34 C29 C5 120.89(13) . . ?
C34 C29 C30 117.09(13) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.34(15) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.44(16) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.16(14) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.61(16) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.27(15) . . ?
C33 C34 H34 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 53.84(13) . . . . ?
Fe1 C1 C17 C18 -93.11(15) . . . . ?
Fe1 C1 C17 C22 87.93(17) . . . . ?
Fe1 C2 C3 C4 46.99(12) . . . . ?
Fe1 C2 C3 C23 -127.95(13) . . . . ?
Fe1 C3 C4 C5 55.67(13) . . . . ?
Fe1 C3 C23 C24 -61.6(2) . . . . ?
Fe1 C3 C23 C28 122.32(15) . . . . ?
Fe1 C4 C5 P1 79.15(9) . . . . ?
Fe1 C4 C5 C29 -119.14(12) . . . . ?
Fe1 C5 C29 C30 -95.06(15) . . . . ?
Fe1 C5 C29 C34 85.15(16) . . . . ?
Fe1 C7 C8 C9 -59.57(11) . . . . ?
Fe1 C7 C8 C13 126.40(16) . . . . ?
Fe1 C7 C11 C10 60.27(10) . . . . ?
Fe1 C7 C11 C16 -125.09(15) . . . . ?
Fe1 C8 C9 C10 -59.84(11) . . . . ?
Fe1 C8 C9 C14 124.70(17) . . . . ?
Fe1 C9 C10 C11 -59.82(10) . . . . ?
Fe1 C9 C10 C15 122.95(17) . . . . ?
Fe1 C10 C11 C7 -60.22(10) . . . . ?
Fe1 C10 C11 C16 125.09(14) . . . . ?
P1 C1 C2 Fe1 -78.79(9) . . . . ?
P1 C1 C2 C3 -24.95(19) . . . . ?
P1 C1 C17 C18 24.15(18) . . . . ?
P1 C1 C17 C22 -154.81(13) . . . . ?
P1 C5 C29 C30 148.04(12) . . . . ?
P1 C5 C29 C34 -31.74(17) . . . . ?
C1 P1 C5 Fe1 19.47(6) . . . . ?
C1 P1 C5 C4 -44.83(12) . . . . ?
C1 P1 C5 C29 153.12(11) . . . . ?
C1 C2 C3 Fe1 -55.18(13) . . . . ?
C1 C2 C3 C4 -8.2(2) . . . . ?
C1 C2 C3 C23 176.87(13) . . . . ?
C1 C17 C18 C19 178.33(14) . . . . ?
C1 C17 C22 C21 -178.95(16) . . . . ?
C2 C1 C17 C18 -174.54(13) . . . . ?
C2 C1 C17 C22 6.5(2) . . . . ?
C2 C3 C4 Fe1 -47.21(12) . . . . ?
C2 C3 C4 C5 8.5(2) . . . . ?
C2 C3 C23 C24 26.2(2) . . . . ?
C2 C3 C23 C28 -149.83(14) . . . . ?
C3 C4 C5 Fe1 -54.50(12) . . . . ?
C3 C4 C5 P1 24.65(19) . . . . ?
C3 C4 C5 C29 -173.64(13) . . . . ?
C3 C23 C24 C25 -177.10(15) . . . . ?
C3 C23 C28 C27 176.45(15) . . . . ?
C4 C3 C23 C24 -148.69(15) . . . . ?
C4 C3 C23 C28 35.2(2) . . . . ?
C4 C5 C29 C30 -14.0(2) . . . . ?
C4 C5 C29 C34 166.17(13) . . . . ?
C5 P1 C1 Fe1 -19.37(6) . . . . ?
C5 P1 C1 C2 44.88(12) . . . . ?
C5 P1 C1 C17 -153.81(11) . . . . ?
C5 C29 C30 C31 176.68(14) . . . . ?
C5 C29 C34 C33 -177.24(14) . . . . ?
C6 P1 C1 Fe1 -123.38(7) . . . . ?
C6 P1 C1 C2 -59.14(13) . . . . ?
C6 P1 C1 C17 102.17(12) . . . . ?
C6 P1 C5 Fe1 124.60(6) . . . . ?
C6 P1 C5 C4 60.30(13) . . . . ?
C6 P1 C5 C29 -101.75(12) . . . . ?
C7 C8 C9 Fe1 59.37(11) . . . . ?
C7 C8 C9 C10 -0.47(18) . . . . ?
C7 C8 C9 C14 -175.93(16) . . . . ?
C8 C7 C11 Fe1 -60.54(10) . . . . ?
C8 C7 C11 C10 -0.27(16) . . . . ?
C8 C7 C11 C16 174.37(14) . . . . ?
C8 C9 C10 Fe1 60.12(11) . . . . ?
C8 C9 C10 C11 0.30(17) . . . . ?
C8 C9 C10 C15 -176.93(15) . . . . ?
C9 C10 C11 Fe1 60.21(11) . . . . ?
C9 C10 C11 C7 -0.02(17) . . . . ?
C9 C10 C11 C16 -174.70(14) . . . . ?
C11 C7 C8 Fe1 60.03(10) . . . . ?
C11 C7 C8 C9 0.46(17) . . . . ?
C11 C7 C8 C13 -173.57(15) . . . . ?
C12 C7 C8 Fe1 -126.28(16) . . . . ?
C12 C7 C8 C9 174.15(15) . . . . ?
C12 C7 C8 C13 0.1(3) . . . . ?
C12 C7 C11 Fe1 125.86(16) . . . . ?
C12 C7 C11 C10 -173.87(15) . . . . ?
C12 C7 C11 C16 0.8(2) . . . . ?
C13 C8 C9 Fe1 -126.54(16) . . . . ?
C13 C8 C9 C10 173.62(15) . . . . ?
C13 C8 C9 C14 -1.8(3) . . . . ?
C14 C9 C10 Fe1 -124.44(18) . . . . ?
C14 C9 C10 C11 175.74(16) . . . . ?
C14 C9 C10 C15 -1.5(3) . . . . ?
C15 C10 C11 Fe1 -122.51(16) . . . . ?
C15 C10 C11 C7 177.27(15) . . . . ?
C15 C10 C11 C16 2.6(2) . . . . ?
C17 C1 C2 Fe1 120.12(12) . . . . ?
C17 C1 C2 C3 173.96(13) . . . . ?
C17 C18 C19 C20 1.2(2) . . . . ?
C18 C17 C22 C21 2.1(2) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 -2.7(2) . . . . ?
C23 C3 C4 Fe1 127.73(13) . . . . ?
C23 C3 C4 C5 -176.60(13) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C23 C28 C27 0.2(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 0.4(3) . . . . ?
C28 C23 C24 C25 -1.0(2) . . . . ?
C29 C30 C31 C32 1.9(2) . . . . ?
C30 C29 C34 C33 3.0(2) . . . . ?
C30 C31 C32 C33 0.5(2) . . . . ?
C31 C32 C33 C34 -1.1(2) . . . . ?
C32 C33 C34 C29 -0.7(2) . . . . ?
C34 C29 C30 C31 -3.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
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 6 0.1516 -6.0000 1.0000 6.0000 -0.2461 -0.9190 0.3609
0 -2 11 0.1427 0.0000 -2.0000 11.0000 -0.0277 0.0006 1.0165
1 2 -11 0.1225 1.0000 2.0000 -11.0000 0.0341 0.1551 -0.9913
-6 2 -3 0.1745 -6.0000 2.0000 -3.0000 -0.1647 -0.9240 -0.4579
4 0 -9 0.1217 4.0000 0.0000 -9.0000 0.1991 0.6107 -0.6977
-6 0 5 0.1545 -6.0000 -0.0000 5.0000 -0.1345 -0.9274 0.2924
6 0 -4 0.1611 6.0000 0.0000 -4.0000 0.1152 0.9288 -0.2037
-5 -4 6 0.1459 -5.0000 -4.0000 6.0000 0.2219 -0.7986 0.4873
-5 -2 -6 0.1577 -5.0000 -2.0000 -6.0000 0.2690 -0.8006 -0.6179
5 4 -6 0.1153 5.0000 4.0000 -6.0000 -0.2219 0.7986 -0.4873
0 -10 2 0.0676 0.0000 -10.0000 2.0000 0.8848 -0.0679 0.3800
0 10 1 0.0543 -0.0000 10.0000 1.0000 -0.9427 0.0719 -0.1138
1 -10 -1 0.0631 1.0000 -10.0000 -1.0000 0.9491 0.0838 0.1390
1 -7 -9 0.0911 1.0000 -7.0000 -9.0000 0.8265 0.0943 -0.6316
-2 -10 3 0.0756 -2.0000 -10.0000 3.0000 0.8529 -0.3779 0.4183
2 5 8 0.1716 2.0000 5.0000 8.0000 -0.6036 0.3573 0.6590
1 -10 2 0.0685 1.0000 -10.0000 2.0000 0.8911 0.0878 0.4052

_olex2_submission_special_instructions 'No special instructions were received'
