# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rbj4_abs
_database_code_depnum_ccdc_archive 'CCDC 1583544'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Li4'
_chemical_formula_sum            'C28 H44 Li4'
_chemical_formula_weight         408.39
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Li4
_chemical_oxdiff_usercomment     'Crystallized from hexane'
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'
Li Li 0.0008 0.0003 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3771(2)
_cell_length_b                   10.1982(2)
_cell_length_c                   11.7698(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.162(2)
_cell_angle_gamma                90
_cell_volume                     1245.57(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23189
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6130
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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 colourless'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 3 5 0.0895
4 -2 -5 0.0852
-1 5 -4 0.0371
-1 4 5 0.0773
6 3 -1 0.0385
-6 -2 2 0.0738
1 6 -4 0.0349
-2 -4 6 0.0874
-4 5 2 0.0626
-5 3 -3 0.0378
-5 -1 -5 0.0838
-5 -4 -1 0.0773
-4 -5 -2 0.0807
-4 -4 3 0.0747
-1 -6 0 0.0923
1 -6 3 0.0733
5 -4 3 0.0627
2 -3 7 0.0682
7 -1 2 0.0531
5 0 5 0.0602

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4835 2.6451 4.8212 -0.0242 -0.1020 0.9945
4.3536 -2.1163 -5.2978 0.0002 0.0018 -1.0000
-1.4244 5.2119 -4.4265 -0.2332 -0.9723 -0.0159
-1.4205 4.3998 5.4746 -0.5327 -0.0420 0.8453
5.7598 3.3598 -0.8277 -0.8827 -0.0697 -0.4647
-6.0232 -2.4495 1.9381 0.7704 0.0609 0.6347
1.0000 6.0000 -4.0000 -0.5694 -0.8738 -0.1711
-2.0000 -4.0000 6.0000 0.3809 0.7924 0.5448
-4.0000 5.0000 2.0000 -0.2081 -0.5472 0.8048
-5.0000 3.0000 -3.0000 0.2926 -0.8382 0.3495
-5.0000 -1.0000 -5.0000 0.7879 -0.6184 -0.0246
-5.0000 -4.0000 -1.0000 0.9460 0.0190 0.1950
-4.0000 -5.0000 -2.0000 0.9913 0.0883 -0.0396
-4.0000 -4.0000 3.0000 0.6930 0.4200 0.4632
-1.0000 -6.0000 0.0000 0.7245 0.5301 -0.1927
1.0000 -6.0000 3.0000 0.4123 0.9026 -0.1111
5.0000 -4.0000 3.0000 -0.1882 0.9362 -0.3976
2.0000 -3.0000 7.0000 -0.1540 1.0098 0.3012
7.0000 -1.0000 2.0000 -0.6585 0.6712 -0.5357
5.0000 -0.0000 5.0000 -0.6834 0.7163 -0.0234

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.042
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  24.00   0.50    1.00    --  -47.80  99.00  96.00  208
  2  ω    104.00 178.00   0.50    3.00    --  107.75  99.00  96.00  148
  3  ω    153.00 178.00   0.50    3.00    --  107.75  61.00   0.00   50
  4  ω     97.00 151.00   0.50    3.00    --  107.75  45.00 -60.00  108
  5  ω     95.00 122.00   0.50    3.00    --  107.75  61.00   0.00   54
  6  ω     42.00 119.00   0.50    3.00    --  107.75 -45.00  90.00  154
  7  ω     36.00 126.00   0.50    3.00    --  107.75 -67.00  82.00  180
  8  ω     37.00  97.00   0.50    3.00    --  107.75 -94.00  60.00  120
  9  ω     37.00 118.00   0.50    3.00    --  107.75 -45.00-150.00  162
 10  ω   -119.00 -70.00   0.50    1.00    --  -47.80-125.00-150.00   98
 11  ω   -157.00 -71.00   0.50    3.00    --  -86.25 -61.00-135.00  172
 12  ω   -119.00 -70.00   0.50    1.00    --  -47.80-125.00  60.00   98
 13  ω   -119.00 -70.00   0.50    1.00    --  -47.80-125.00 150.00   98
 14  ω     50.00 104.00   0.50    3.00    --  107.75 -62.00-134.00  108
 15  ω    -69.00 -42.00   0.50    1.00    --  -48.05 -37.00   0.00   54
 16  ω   -116.00 -78.00   0.50    1.00    --  -48.05 -37.00   0.00   76
 17  ω    -73.00 -38.00   0.50    1.00    --  -48.05 -37.00  60.00   70
 18  ω     26.00  88.00   0.50    1.00    --   48.05  77.00 150.00  124
 19  ω     38.00  74.00   0.50    1.00    --   48.05  37.00-150.00   72
 20  ω     28.00  77.00   0.50    1.00    --   48.05  77.00  60.00   98
 21  ω     84.00 111.00   0.50    1.00    --   48.05  77.00-150.00   54
 22  ω     26.00  66.00   0.50    1.00    --   48.05  77.00  30.00   80
 23  ω     26.00  76.00   0.50    1.00    --   48.05  77.00 120.00  100
 24  ω     32.00  94.00   0.50    1.00    --   48.05-125.00 -90.00  124
 25  ω     26.00  77.00   0.50    1.00    --   48.05  77.00-150.00  102
 26  ω     35.00  73.00   0.50    1.00    --   48.05  57.00-150.00   76
 27  ω     26.00  61.00   0.50    1.00    --   48.05  77.00 -90.00   70
 28  ω     26.00  65.00   0.50    1.00    --   48.05  77.00 -30.00   78
 29  ω     41.00  92.00   0.50    1.00    --   48.05  19.00-180.00  102
 30  ω    -92.00 -66.00   0.50    3.00    --  -86.25 -72.00 124.31   52
 31  ω    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00-120.00   52
 32  ω    -93.00 -67.00   0.50    3.00    --  -86.25 -70.00  63.65   52
 33  ω   -147.00-121.00   0.50    3.00    --  -86.25 -77.00  60.00   52
 34  ω    -90.00 -65.00   0.50    3.00    --  -86.25 -75.00 163.36   50
 35  ω    -92.00 -66.00   0.50    3.00    --  -86.25 -73.00-139.48   52
 36  ω    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00  30.00   52
 37  ω    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00-180.00   50
 38  ω    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 150.00   52
 39  ω    -91.00 -66.00   0.50    3.00    --  -86.25 -72.00 -82.37   50
 40  ω    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00  60.00   50
 41  ω    -96.00 -70.00   0.50    3.00    --  -86.25 -65.00  -1.80   52
 42  ω   -148.00-123.00   0.50    3.00    --  -86.25 -75.00 163.36   50
 43  ω    -93.00 -67.00   0.50    3.00    --  -86.25 -71.00 -53.80   52
 44  ω    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 -30.00   52
 45  ω    -91.00 -66.00   0.50    3.00    --  -86.25 -74.00-161.35   50
 46  ω   -155.00-129.00   0.50    3.00    --  -86.25 -77.00-150.00   52
 47  ω    -92.00 -66.00   0.50    3.00    --  -86.25 -79.00 -93.44   52
 48  ω    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00 120.00   50
 49  ω    -91.00 -65.00   0.50    3.00    --  -86.25 -77.00  90.00   52
 50  ω    -94.00 -68.00   0.50    3.00    --  -86.25 -68.00  92.20   52
 51  ω    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00   0.00   52
 52  ω    -93.00 -67.00   0.50    3.00    --  -86.25 -70.00  35.76   52
 53  ω    -91.00 -65.00   0.50    3.00    --  -86.25 -77.00 -60.00   52
 54  ω    -87.00 -62.00   0.50    3.00    --  -86.25 -82.00  -8.82   50
 55  ω    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00-150.00   50
 56  ω     37.00  65.00   0.50    3.00    --  107.75-125.00-120.00   56
 57  ω     95.00 121.00   0.50    3.00    --  107.75  61.00 120.00   52
 58  ω     70.00  96.00   0.50    3.00    --  107.75 -94.00  90.00   52
 59  ω     89.00 131.00   0.50    3.00    --  107.75  77.00-180.00   84
 60  ω     38.00  64.00   0.50    3.00    --  107.75 -94.00  90.00   52
 61  ω     63.00  99.00   0.50    3.00    --  107.75 -94.00-120.00   72
 62  ω    150.00 177.00   0.50    3.00    --  107.75  61.00-150.00   54
 63  ω     83.00 108.00   0.50    3.00    --  107.75 -94.00   0.00   50
 64  ω     95.00 120.00   0.50    3.00    --  107.75  61.00-150.00   50
 65  ω     38.00  78.00   0.50    3.00    --  107.75 -94.00   0.00   80
 66  ω    128.00 164.00   0.50    3.00    --  107.75  77.00 -90.00   72
 67  ω     86.00 145.00   0.50    3.00    --  107.75  77.00   0.00  118
 68  ω     87.00 120.00   0.50    3.00    --  107.75  77.00 -90.00   66
 69  ω     69.00 119.00   0.50    3.00    --  107.75-125.00   0.00  100
 70  ω    135.00 173.00   0.50    3.00    --  107.75  77.00 150.00   76
 71  ω     86.00 144.00   0.50    3.00    --  107.75  77.00  60.00  116
 72  ω    127.00 167.00   0.50    3.00    --  107.75  77.00 -60.00   80
 73  ω     94.00 153.00   0.50    3.00    --  107.75  61.00-120.00  118
 74  ω     55.00 118.00   0.50    3.00    --  107.75-125.00 -90.00  126
 75  ω     78.00 104.00   0.50    3.00    --  107.75 -94.00 120.00   52
 76  ω     94.00 132.00   0.50    3.00    --  107.75  77.00 -30.00   76
 77  ω     86.00 122.00   0.50    3.00    --  107.75  77.00 -60.00   72
 78  ω     40.00  65.00   0.50    3.00    --  107.75 -94.00 120.00   50
 79  ω     86.00 174.00   0.50    3.00    --  107.75  77.00  10.11  176
 80  ω    153.00 178.00   0.50    3.00    --  107.75  61.00-180.00   50
 81  ω     93.00 171.00   0.50    3.00    --  107.75  61.00  60.00  156
 82  ω     93.00 124.00   0.50    3.00    --  107.75  61.00-180.00   62
 83  ω    129.00 154.00   0.50    3.00    --  107.75  77.00  90.00   50
 84  ω    143.00 176.00   0.50    3.00    --  107.75  15.00-150.00   66
 85  ω     86.00 122.00   0.50    3.00    --  107.75  77.00  90.00   72
 86  ω    125.00 167.00   0.50    3.00    --  107.75  77.00 120.00   84
 87  ω     91.00 146.00   0.50    3.00    --  107.75  77.00-150.00  110
 88  ω     86.00 169.00   0.50    3.00    --  107.75  77.00-120.00  166
 89  ω     98.00 130.00   0.50    3.00    --  107.75  15.00-150.00   64
 90  ω     89.00 115.00   0.50    3.00    --  107.75  77.00  30.00   52
 91  ω     74.00 120.00   0.50    3.00    --  107.75-125.00-120.00   92
 92  ω     88.00 118.00   0.50    3.00    --  107.75  77.00 120.00   60
 93  ω     37.00 107.00   0.50    3.00    --  107.75 -94.00  30.00  140
 94  ω    108.00 155.00   0.50    3.00    --  107.75  30.00   0.00   94
 95  ω     94.00 139.00   0.50    3.00    --  107.75  61.00  90.00   90
 96  ω     86.00 122.00   0.50    3.00    --  107.75  77.00 150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0979099000
_diffrn_orient_matrix_UB_12      -0.1044299000
_diffrn_orient_matrix_UB_13      -0.0387756000
_diffrn_orient_matrix_UB_21      0.0573549000
_diffrn_orient_matrix_UB_22      -0.0979167000
_diffrn_orient_matrix_UB_23      0.0859079000
_diffrn_orient_matrix_UB_31      -0.0956462000
_diffrn_orient_matrix_UB_32      0.0480597000
_diffrn_orient_matrix_UB_33      0.0909588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5204
_reflns_number_total             5229
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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         0.266
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(16)
_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     290
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+0.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7641(17) 0.2359(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11), C18(H18), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6B,H6A), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14B,H14A), C16(H16B,H16A),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21B,H21A), C23(H23B,
 H23A), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28B,H28A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2250(2) 0.3212(2) 0.8749(2) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.0755(2) 0.3060(3) 0.8605(2) 0.0284(5) Uani 1 1 d . . . . .
H2A H 0.030149 0.382741 0.892922 0.034 Uiso 1 1 calc R . . . .
H2B H 0.052202 0.298173 0.779196 0.034 Uiso 1 1 calc R . . . .
C3 C 0.0387(3) 0.1780(3) 0.9263(2) 0.0296(5) Uani 1 1 d . . . . .
H3A H -0.028156 0.195556 0.984201 0.035 Uiso 1 1 calc R . . . .
H3B H 0.007306 0.109222 0.873754 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1661(3) 0.1384(3) 0.9816(2) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.170076 0.045110 1.007492 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2002(3) 0.2393(3) 1.0731(2) 0.0318(6) Uani 1 1 d . . . . .
H5A H 0.271356 0.207676 1.122153 0.038 Uiso 1 1 calc R . . . .
H5B H 0.124619 0.259925 1.121042 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2427(3) 0.3615(3) 1.0016(2) 0.0293(5) Uani 1 1 d . . . . .
H6B H 0.188340 0.438417 1.019871 0.035 Uiso 1 1 calc R . . . .
H6A H 0.333823 0.383876 1.017464 0.035 Uiso 1 1 calc R . . . .
C7 C 0.2615(2) 0.1735(2) 0.8871(2) 0.0260(5) Uani 1 1 d . . . . .
H7A H 0.244881 0.123530 0.816450 0.031 Uiso 1 1 calc R . . . .
H7B H 0.352203 0.161271 0.911198 0.031 Uiso 1 1 calc R . . . .
C8 C 0.2297(2) 0.3683(3) 0.5707(2) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.0994(3) 0.4385(3) 0.5422(2) 0.0306(5) Uani 1 1 d . . . . .
H9A H 0.042063 0.438667 0.609313 0.037 Uiso 1 1 calc R . . . .
H9B H 0.115001 0.530396 0.518758 0.037 Uiso 1 1 calc R . . . .
C10 C 0.0372(3) 0.3587(4) 0.4426(3) 0.0415(7) Uani 1 1 d . . . . .
H10A H -0.044236 0.316541 0.466547 0.050 Uiso 1 1 calc R . . . .
H10B H 0.020268 0.415248 0.375863 0.050 Uiso 1 1 calc R . . . .
C11 C 0.1410(3) 0.2566(3) 0.4169(3) 0.0341(6) Uani 1 1 d . . . . .
H11 H 0.109621 0.178463 0.373608 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2555(3) 0.3266(3) 0.3634(2) 0.0327(6) Uani 1 1 d . . . . .
H12A H 0.227292 0.388388 0.303473 0.039 Uiso 1 1 calc R . . . .
H12B H 0.317309 0.263154 0.330562 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3160(3) 0.4011(3) 0.4669(2) 0.0292(5) Uani 1 1 d . . . . .
H13A H 0.405547 0.371353 0.480487 0.035 Uiso 1 1 calc R . . . .
H13B H 0.316848 0.496769 0.452704 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1928(3) 0.2258(3) 0.5365(2) 0.0323(6) Uani 1 1 d . . . . .
H14B H 0.268537 0.166855 0.534592 0.039 Uiso 1 1 calc R . . . .
H14A H 0.125683 0.188477 0.586598 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5271(2) 0.3585(2) 0.7320(2) 0.0234(5) Uani 1 1 d . . . . .
C16 C 0.5600(3) 0.2133(3) 0.7035(2) 0.0300(5) Uani 1 1 d . . . . .
H16B H 0.566523 0.200830 0.620320 0.036 Uiso 1 1 calc R . . . .
H16A H 0.492439 0.153891 0.733101 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6922(3) 0.1842(3) 0.7622(3) 0.0388(7) Uani 1 1 d . . . . .
H17A H 0.683389 0.116071 0.821574 0.047 Uiso 1 1 calc R . . . .
H17B H 0.757396 0.155652 0.706182 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7276(3) 0.3164(3) 0.8139(3) 0.0334(6) Uani 1 1 d . . . . .
H18 H 0.793028 0.312408 0.876320 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7609(3) 0.4103(3) 0.7167(3) 0.0387(6) Uani 1 1 d . . . . .
H19A H 0.819995 0.368647 0.661612 0.046 Uiso 1 1 calc R . . . .
H19B H 0.800858 0.491884 0.745845 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6260(3) 0.4385(3) 0.6617(2) 0.0317(6) Uani 1 1 d . . . . .
H20A H 0.605834 0.533284 0.665142 0.038 Uiso 1 1 calc R . . . .
H20B H 0.624875 0.410322 0.581198 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5948(2) 0.3681(3) 0.8498(2) 0.0276(5) Uani 1 1 d . . . . .
H21B H 0.598931 0.459386 0.878103 0.033 Uiso 1 1 calc R . . . .
H21A H 0.553567 0.311216 0.907371 0.033 Uiso 1 1 calc R . . . .
C22 C 0.3129(2) 0.6343(2) 0.7524(2) 0.0212(4) Uani 1 1 d . . . . .
C23 C 0.3566(3) 0.7246(3) 0.6534(2) 0.0285(5) Uani 1 1 d . . . . .
H23B H 0.289766 0.727962 0.593243 0.034 Uiso 1 1 calc R . . . .
H23A H 0.437839 0.692035 0.619752 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3769(3) 0.8637(3) 0.7075(3) 0.0337(6) Uani 1 1 d . . . . .
H24A H 0.467812 0.892089 0.701185 0.040 Uiso 1 1 calc R . . . .
H24B H 0.320786 0.929879 0.670776 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3391(3) 0.8427(2) 0.8312(2) 0.0288(5) Uani 1 1 d . . . . .
H25 H 0.373807 0.909508 0.885506 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1925(3) 0.8243(2) 0.8346(2) 0.0301(5) Uani 1 1 d . . . . .
H26A H 0.147889 0.891990 0.788769 0.036 Uiso 1 1 calc R . . . .
H26B H 0.159823 0.827282 0.913484 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1751(3) 0.6845(2) 0.7814(2) 0.0266(5) Uani 1 1 d . . . . .
H27A H 0.132818 0.624875 0.836168 0.032 Uiso 1 1 calc R . . . .
H27B H 0.121427 0.689327 0.711820 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3870(3) 0.7009(3) 0.8518(2) 0.0293(5) Uani 1 1 d . . . . .
H28B H 0.360232 0.666613 0.926795 0.035 Uiso 1 1 calc R . . . .
H28A H 0.481552 0.692913 0.843480 0.035 Uiso 1 1 calc R . . . .
Li1 Li 0.1864(4) 0.4601(4) 0.7344(4) 0.0252(8) Uani 1 1 d . . . . .
Li2 Li 0.3324(4) 0.2774(4) 0.7161(4) 0.0241(8) Uani 1 1 d . . . . .
Li3 Li 0.3839(4) 0.4582(4) 0.8435(4) 0.0249(8) Uani 1 1 d . . . . .
Li4 Li 0.3922(4) 0.4852(4) 0.6385(4) 0.0240(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.568(3) . ?
C1 C6 1.557(4) . ?
C1 C7 1.560(3) . ?
C1 Li1 2.213(5) . ?
C1 Li2 2.225(5) . ?
C1 Li3 2.193(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.566(4) . ?
C2 Li1 2.450(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.530(4) . ?
C4 C7 1.534(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.568(4) . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 Li3 2.568(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 Li2 2.392(5) . ?
C8 C9 1.565(4) . ?
C8 C13 1.553(4) . ?
C8 C14 1.555(3) . ?
C8 Li1 2.190(5) . ?
C8 Li2 2.217(5) . ?
C8 Li4 2.212(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.565(4) . ?
C9 Li1 2.443(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.524(4) . ?
C11 C14 1.538(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.566(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 Li4 2.330(5) . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 Li2 2.612(5) . ?
C15 C16 1.556(3) . ?
C15 C20 1.552(4) . ?
C15 C21 1.556(3) . ?
C15 Li2 2.190(5) . ?
C15 Li3 2.230(5) . ?
C15 Li4 2.198(5) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 C17 1.563(4) . ?
C16 Li2 2.456(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.532(5) . ?
C18 C21 1.535(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.567(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 Li4 2.487(5) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 Li3 2.375(5) . ?
C22 C23 1.553(3) . ?
C22 C27 1.558(3) . ?
C22 C28 1.554(3) . ?
C22 Li1 2.219(5) . ?
C22 Li3 2.217(5) . ?
C22 Li4 2.189(5) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 C24 1.569(4) . ?
C23 Li4 2.476(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.524(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.534(4) . ?
C25 C28 1.548(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.567(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 Li1 2.358(5) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 Li3 2.477(5) . ?
Li1 Li2 2.411(6) . ?
Li1 Li3 2.415(6) . ?
Li1 Li4 2.432(6) . ?
Li2 Li3 2.434(6) . ?
Li2 Li4 2.390(6) . ?
Li3 Li4 2.430(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Li1 78.77(18) . . ?
C2 C1 Li2 112.8(2) . . ?
C2 C1 Li3 142.1(2) . . ?
C6 C1 C2 104.1(2) . . ?
C6 C1 C7 98.0(2) . . ?
C6 C1 Li1 124.6(2) . . ?
C6 C1 Li2 143.1(2) . . ?
C6 C1 Li3 84.66(18) . . ?
C7 C1 C2 98.9(2) . . ?
C7 C1 Li1 136.9(2) . . ?
C7 C1 Li2 76.17(17) . . ?
C7 C1 Li3 116.6(2) . . ?
Li1 C1 Li2 65.83(17) . . ?
Li3 C1 Li1 66.48(17) . . ?
Li3 C1 Li2 66.88(17) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C1 C2 Li1 62.36(16) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 C1 105.8(2) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C3 C2 Li1 161.8(2) . . ?
Li1 C2 H2A 87.2 . . ?
Li1 C2 H2B 65.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C2 102.7(2) . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C3 C4 H4 114.6 . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 C7 100.9(2) . . ?
C5 C4 H4 114.6 . . ?
C5 C4 C7 101.8(2) . . ?
C7 C4 H4 114.6 . . ?
C4 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
C4 C5 C6 102.8(2) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C1 C6 C5 105.8(2) . . ?
C1 C6 H6B 110.6 . . ?
C1 C6 H6A 110.6 . . ?
C1 C6 Li3 58.22(16) . . ?
C5 C6 H6B 110.6 . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 Li3 148.9(2) . . ?
H6B C6 H6A 108.7 . . ?
Li3 C6 H6B 100.4 . . ?
Li3 C6 H6A 60.1 . . ?
C1 C7 H7A 112.2 . . ?
C1 C7 H7B 112.2 . . ?
C1 C7 Li2 64.54(16) . . ?
C4 C7 C1 97.73(19) . . ?
C4 C7 H7A 112.2 . . ?
C4 C7 H7B 112.2 . . ?
C4 C7 Li2 156.1(2) . . ?
H7A C7 H7B 109.8 . . ?
Li2 C7 H7A 64.8 . . ?
Li2 C7 H7B 90.1 . . ?
C9 C8 Li1 79.25(18) . . ?
C9 C8 Li2 140.3(2) . . ?
C9 C8 Li4 119.2(2) . . ?
C13 C8 C9 103.5(2) . . ?
C13 C8 C14 98.1(2) . . ?
C13 C8 Li1 136.1(2) . . ?
C13 C8 Li2 114.8(2) . . ?
C13 C8 Li4 74.16(17) . . ?
C14 C8 C9 99.2(2) . . ?
C14 C8 Li1 125.1(2) . . ?
C14 C8 Li2 85.76(19) . . ?
C14 C8 Li4 141.6(2) . . ?
Li1 C8 Li2 66.34(17) . . ?
Li1 C8 Li4 67.07(17) . . ?
Li4 C8 Li2 65.31(17) . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C8 C9 Li1 61.74(16) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 C8 106.0(2) . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C10 C9 Li1 153.0(3) . . ?
Li1 C9 H9A 58.8 . . ?
Li1 C9 H9B 96.5 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 C9 102.3(2) . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C10 C11 H11 114.6 . . ?
C10 C11 C14 101.7(2) . . ?
C12 C11 C10 108.3(3) . . ?
C12 C11 H11 114.6 . . ?
C12 C11 C14 101.7(2) . . ?
C14 C11 H11 114.6 . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C11 C12 C13 102.6(2) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C8 C13 C12 106.1(2) . . ?
C8 C13 H13A 110.5 . . ?
C8 C13 H13B 110.5 . . ?
C8 C13 Li4 65.98(16) . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C12 C13 Li4 170.9(2) . . ?
H13A C13 H13B 108.7 . . ?
Li4 C13 H13A 69.9 . . ?
Li4 C13 H13B 77.3 . . ?
C8 C14 H14B 112.3 . . ?
C8 C14 H14A 112.3 . . ?
C8 C14 Li2 57.82(16) . . ?
C11 C14 C8 97.5(2) . . ?
C11 C14 H14B 112.3 . . ?
C11 C14 H14A 112.3 . . ?
C11 C14 Li2 153.0(2) . . ?
H14B C14 H14A 109.9 . . ?
Li2 C14 H14B 72.7 . . ?
Li2 C14 H14A 89.1 . . ?
C16 C15 C21 98.78(19) . . ?
C16 C15 Li2 79.94(18) . . ?
C16 C15 Li3 135.0(2) . . ?
C16 C15 Li4 126.3(2) . . ?
C20 C15 C16 103.9(2) . . ?
C20 C15 C21 98.3(2) . . ?
C20 C15 Li2 139.9(2) . . ?
C20 C15 Li3 121.1(2) . . ?
C20 C15 Li4 81.11(18) . . ?
C21 C15 Li2 120.9(2) . . ?
C21 C15 Li3 75.36(17) . . ?
C21 C15 Li4 134.0(2) . . ?
Li2 C15 Li3 66.82(17) . . ?
Li2 C15 Li4 66.01(17) . . ?
Li4 C15 Li3 66.55(16) . . ?
C15 C16 H16B 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 C17 106.1(2) . . ?
C15 C16 Li2 61.44(15) . . ?
H16B C16 H16A 108.7 . . ?
C17 C16 H16B 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 Li2 150.1(2) . . ?
Li2 C16 H16B 99.4 . . ?
Li2 C16 H16A 57.3 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.7(2) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18 114.8 . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 C21 101.4(2) . . ?
C19 C18 H18 114.8 . . ?
C19 C18 C21 101.3(2) . . ?
C21 C18 H18 114.8 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 102.7(2) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C15 C20 C19 106.0(2) . . ?
C15 C20 H20A 110.5 . . ?
C15 C20 H20B 110.5 . . ?
C15 C20 Li4 60.81(16) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
C19 C20 Li4 161.9(2) . . ?
H20A C20 H20B 108.7 . . ?
Li4 C20 H20A 67.1 . . ?
Li4 C20 H20B 86.6 . . ?
C15 C21 H21B 112.2 . . ?
C15 C21 H21A 112.2 . . ?
C15 C21 Li3 65.30(16) . . ?
C18 C21 C15 97.9(2) . . ?
C18 C21 H21B 112.2 . . ?
C18 C21 H21A 112.2 . . ?
C18 C21 Li3 162.1(2) . . ?
H21B C21 H21A 109.8 . . ?
Li3 C21 H21B 71.7 . . ?
Li3 C21 H21A 81.2 . . ?
C23 C22 C27 103.86(19) . . ?
C23 C22 C28 99.28(19) . . ?
C23 C22 Li1 125.2(2) . . ?
C23 C22 Li3 138.2(2) . . ?
C23 C22 Li4 80.90(18) . . ?
C27 C22 Li1 74.97(17) . . ?
C27 C22 Li3 117.7(2) . . ?
C27 C22 Li4 135.19(19) . . ?
C28 C22 C27 98.26(19) . . ?
C28 C22 Li1 135.4(2) . . ?
C28 C22 Li3 80.03(17) . . ?
C28 C22 Li4 125.3(2) . . ?
Li3 C22 Li1 65.96(17) . . ?
Li4 C22 Li1 66.97(17) . . ?
Li4 C22 Li3 66.93(17) . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 C24 105.7(2) . . ?
C22 C23 Li4 60.83(16) . . ?
H23B C23 H23A 108.7 . . ?
C24 C23 H23B 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 Li4 154.2(2) . . ?
Li4 C23 H23B 95.1 . . ?
Li4 C23 H23A 60.9 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 C23 103.1(2) . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C24 C25 H25 115.0 . . ?
C24 C25 C26 107.4(2) . . ?
C24 C25 C28 101.4(2) . . ?
C26 C25 H25 115.0 . . ?
C26 C25 C28 101.5(2) . . ?
C28 C25 H25 115.0 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C25 C26 C27 102.4(2) . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C22 C27 C26 106.4(2) . . ?
C22 C27 H27A 110.5 . . ?
C22 C27 H27B 110.5 . . ?
C22 C27 Li1 65.37(16) . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C26 C27 Li1 166.2(2) . . ?
H27A C27 H27B 108.6 . . ?
Li1 C27 H27A 65.1 . . ?
Li1 C27 H27B 83.2 . . ?
C22 C28 H28B 112.2 . . ?
C22 C28 H28A 112.2 . . ?
C22 C28 Li3 61.81(15) . . ?
C25 C28 C22 97.64(19) . . ?
C25 C28 H28B 112.2 . . ?
C25 C28 H28A 112.2 . . ?
C25 C28 Li3 157.4(2) . . ?
H28B C28 H28A 109.8 . . ?
Li3 C28 H28B 71.3 . . ?
Li3 C28 H28A 85.8 . . ?
C1 Li1 C2 38.87(11) . . ?
C1 Li1 C9 134.4(2) . . ?
C1 Li1 C22 109.6(2) . . ?
C1 Li1 C27 117.1(2) . . ?
C1 Li1 Li2 57.32(16) . . ?
C1 Li1 Li3 56.36(16) . . ?
C1 Li1 Li4 104.9(2) . . ?
C8 Li1 C1 110.3(2) . . ?
C8 Li1 C2 110.92(19) . . ?
C8 Li1 C9 39.01(12) . . ?
C8 Li1 C22 107.6(2) . . ?
C8 Li1 C27 129.2(2) . . ?
C8 Li1 Li2 57.36(16) . . ?
C8 Li1 Li3 106.8(2) . . ?
C8 Li1 Li4 56.90(16) . . ?
C9 Li1 C2 109.30(19) . . ?
C22 Li1 C2 137.3(2) . . ?
C22 Li1 C9 112.1(2) . . ?
C22 Li1 C27 39.65(11) . . ?
C22 Li1 Li2 104.8(2) . . ?
C22 Li1 Li3 56.97(16) . . ?
C22 Li1 Li4 55.92(16) . . ?
C27 Li1 C2 117.2(2) . . ?
C27 Li1 C9 106.60(19) . . ?
C27 Li1 Li2 143.4(2) . . ?
C27 Li1 Li3 85.75(18) . . ?
C27 Li1 Li4 92.91(19) . . ?
Li2 Li1 C2 81.67(18) . . ?
Li2 Li1 C9 94.5(2) . . ?
Li2 Li1 Li3 60.58(18) . . ?
Li2 Li1 Li4 59.13(18) . . ?
Li3 Li1 C2 94.13(19) . . ?
Li3 Li1 C9 143.3(2) . . ?
Li3 Li1 Li4 60.16(17) . . ?
Li4 Li1 C2 139.7(2) . . ?
Li4 Li1 C9 84.40(19) . . ?
C1 Li2 C7 39.29(11) . . ?
C1 Li2 C14 116.27(19) . . ?
C1 Li2 C16 126.0(2) . . ?
C1 Li2 Li1 56.85(16) . . ?
C1 Li2 Li3 55.93(16) . . ?
C1 Li2 Li4 105.9(2) . . ?
C7 Li2 C14 114.87(19) . . ?
C7 Li2 C16 103.34(18) . . ?
C7 Li2 Li1 94.1(2) . . ?
C7 Li2 Li3 83.38(19) . . ?
C8 Li2 C1 108.9(2) . . ?
C8 Li2 C7 133.4(2) . . ?
C8 Li2 C14 36.42(11) . . ?
C8 Li2 C16 121.7(2) . . ?
C8 Li2 Li1 56.30(16) . . ?
C8 Li2 Li3 105.2(2) . . ?
C8 Li2 Li4 57.25(16) . . ?
C15 Li2 C1 108.5(2) . . ?
C15 Li2 C7 112.4(2) . . ?
C15 Li2 C8 110.4(2) . . ?
C15 Li2 C14 130.9(2) . . ?
C15 Li2 C16 38.62(11) . . ?
C15 Li2 Li1 106.3(2) . . ?
C15 Li2 Li3 57.38(16) . . ?
C15 Li2 Li4 57.14(16) . . ?
C16 Li2 C14 115.39(19) . . ?
Li1 Li2 C14 83.15(18) . . ?
Li1 Li2 C16 144.7(2) . . ?
Li1 Li2 Li3 59.78(16) . . ?
Li3 Li2 C14 140.4(2) . . ?
Li3 Li2 C16 91.68(18) . . ?
Li4 Li2 C7 142.6(2) . . ?
Li4 Li2 C14 90.77(18) . . ?
Li4 Li2 C16 87.83(19) . . ?
Li4 Li2 Li1 60.87(17) . . ?
Li4 Li2 Li3 60.47(17) . . ?
C1 Li3 C6 37.12(11) . . ?
C1 Li3 C15 108.2(2) . . ?
C1 Li3 C21 116.2(2) . . ?
C1 Li3 C22 110.4(2) . . ?
C1 Li3 C28 129.7(2) . . ?
C1 Li3 Li1 57.16(15) . . ?
C1 Li3 Li2 57.19(16) . . ?
C1 Li3 Li4 105.6(2) . . ?
C15 Li3 C6 129.3(2) . . ?
C15 Li3 C21 39.34(11) . . ?
C15 Li3 C28 118.0(2) . . ?
C15 Li3 Li1 104.9(2) . . ?
C15 Li3 Li2 55.80(15) . . ?
C15 Li3 Li4 56.07(16) . . ?
C21 Li3 C6 110.87(19) . . ?
C21 Li3 C28 111.9(2) . . ?
C21 Li3 Li1 143.2(2) . . ?
C21 Li3 Li2 85.82(18) . . ?
C21 Li3 Li4 92.3(2) . . ?
C22 Li3 C6 118.2(2) . . ?
C22 Li3 C15 107.8(2) . . ?
C22 Li3 C21 129.3(2) . . ?
C22 Li3 C28 38.16(11) . . ?
C22 Li3 Li1 57.07(15) . . ?
C22 Li3 Li2 104.1(2) . . ?
C22 Li3 Li4 55.99(16) . . ?
C28 Li3 C6 111.23(19) . . ?
Li1 Li3 C6 84.45(18) . . ?
Li1 Li3 C28 91.37(18) . . ?
Li1 Li3 Li2 59.63(17) . . ?
Li1 Li3 Li4 60.27(17) . . ?
Li2 Li3 C6 91.78(19) . . ?
Li2 Li3 C28 141.6(2) . . ?
Li4 Li3 C6 141.7(2) . . ?
Li4 Li3 C28 85.72(19) . . ?
Li4 Li3 Li2 58.86(18) . . ?
C8 Li4 C13 39.87(12) . . ?
C8 Li4 C20 132.8(2) . . ?
C8 Li4 C23 116.3(2) . . ?
C8 Li4 Li1 56.03(16) . . ?
C8 Li4 Li2 57.44(16) . . ?
C8 Li4 Li3 105.5(2) . . ?
C13 Li4 C20 110.7(2) . . ?
C13 Li4 C23 111.9(2) . . ?
C13 Li4 Li1 93.85(19) . . ?
C13 Li4 Li2 85.24(19) . . ?
C13 Li4 Li3 143.7(2) . . ?
C15 Li4 C8 110.3(2) . . ?
C15 Li4 C13 115.6(2) . . ?
C15 Li4 C20 38.08(11) . . ?
C15 Li4 C23 129.8(2) . . ?
C15 Li4 Li1 105.3(2) . . ?
C15 Li4 Li2 56.85(16) . . ?
C15 Li4 Li3 57.37(16) . . ?
C22 Li4 C8 107.9(2) . . ?
C22 Li4 C13 131.2(2) . . ?
C22 Li4 C15 110.0(2) . . ?
C22 Li4 C20 115.7(2) . . ?
C22 Li4 C23 38.28(11) . . ?
C22 Li4 Li1 57.11(15) . . ?
C22 Li4 Li2 106.5(2) . . ?
C22 Li4 Li3 57.08(16) . . ?
C23 Li4 C20 109.08(19) . . ?
Li1 Li4 C20 141.9(2) . . ?
Li1 Li4 C23 86.52(18) . . ?
Li2 Li4 C20 92.46(19) . . ?
Li2 Li4 C23 143.9(2) . . ?
Li2 Li4 Li1 59.99(17) . . ?
Li2 Li4 Li3 60.67(18) . . ?
Li3 Li4 C20 84.66(18) . . ?
Li3 Li4 C23 92.05(19) . . ?
Li3 Li4 Li1 59.56(17) . . ?

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
C1 C2 C3 C4 5.2(3) . . . . ?
C2 C1 C6 C5 66.9(3) . . . . ?
C2 C1 C6 Li3 -142.5(2) . . . . ?
C2 C1 C7 C4 -51.8(2) . . . . ?
C2 C1 C7 Li2 111.4(2) . . . . ?
C2 C3 C4 C5 68.5(3) . . . . ?
C2 C3 C4 C7 -38.1(3) . . . . ?
C3 C4 C5 C6 -73.3(3) . . . . ?
C3 C4 C7 C1 57.0(2) . . . . ?
C3 C4 C7 Li2 16.8(6) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 Li3 -52.0(5) . . . . ?
C5 C4 C7 C1 -55.0(2) . . . . ?
C5 C4 C7 Li2 -95.1(5) . . . . ?
C6 C1 C2 C3 -71.8(3) . . . . ?
C6 C1 C2 Li1 123.1(2) . . . . ?
C6 C1 C7 C4 54.0(2) . . . . ?
C6 C1 C7 Li2 -142.9(2) . . . . ?
C7 C1 C2 C3 28.8(2) . . . . ?
C7 C1 C2 Li1 -136.2(2) . . . . ?
C7 C1 C6 C5 -34.4(2) . . . . ?
C7 C1 C6 Li3 116.2(2) . . . . ?
C7 C4 C5 C6 32.7(3) . . . . ?
C8 C9 C10 C11 -4.0(3) . . . . ?
C9 C8 C13 C12 -67.8(3) . . . . ?
C9 C8 C13 Li4 117.0(2) . . . . ?
C9 C8 C14 C11 51.5(2) . . . . ?
C9 C8 C14 Li2 -140.3(2) . . . . ?
C9 C10 C11 C12 -69.7(3) . . . . ?
C9 C10 C11 C14 36.9(3) . . . . ?
C10 C11 C12 C13 72.9(3) . . . . ?
C10 C11 C14 C8 -56.1(3) . . . . ?
C10 C11 C14 Li2 -78.5(5) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C12 C11 C14 C8 55.6(2) . . . . ?
C12 C11 C14 Li2 33.2(6) . . . . ?
C13 C8 C9 C10 71.0(3) . . . . ?
C13 C8 C9 Li1 -135.1(2) . . . . ?
C13 C8 C14 C11 -53.7(2) . . . . ?
C13 C8 C14 Li2 114.5(2) . . . . ?
C14 C8 C9 C10 -29.6(3) . . . . ?
C14 C8 C9 Li1 124.2(2) . . . . ?
C14 C8 C13 C12 33.7(3) . . . . ?
C14 C8 C13 Li4 -141.5(2) . . . . ?
C14 C11 C12 C13 -33.7(3) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C16 C15 C20 C19 -68.1(3) . . . . ?
C16 C15 C20 Li4 125.3(2) . . . . ?
C16 C15 C21 C18 51.9(2) . . . . ?
C16 C15 C21 Li3 -134.4(2) . . . . ?
C16 C17 C18 C19 -70.0(3) . . . . ?
C16 C17 C18 C21 36.0(3) . . . . ?
C17 C18 C19 C20 72.1(3) . . . . ?
C17 C18 C21 C15 -55.8(3) . . . . ?
C17 C18 C21 Li3 -74.6(8) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C18 C19 C20 Li4 40.8(8) . . . . ?
C19 C18 C21 C15 55.5(2) . . . . ?
C19 C18 C21 Li3 36.7(8) . . . . ?
C20 C15 C16 C17 70.4(3) . . . . ?
C20 C15 C16 Li2 -139.1(2) . . . . ?
C20 C15 C21 C18 -53.6(2) . . . . ?
C20 C15 C21 Li3 120.1(2) . . . . ?
C21 C15 C16 C17 -30.4(3) . . . . ?
C21 C15 C16 Li2 120.1(2) . . . . ?
C21 C15 C20 C19 33.1(3) . . . . ?
C21 C15 C20 Li4 -133.4(2) . . . . ?
C21 C18 C19 C20 -34.0(3) . . . . ?
C22 C23 C24 C25 -1.8(3) . . . . ?
C23 C22 C27 C26 -68.6(2) . . . . ?
C23 C22 C27 Li1 123.3(2) . . . . ?
C23 C22 C28 C25 52.3(2) . . . . ?
C23 C22 C28 Li3 -137.6(2) . . . . ?
C23 C24 C25 C26 -71.1(3) . . . . ?
C23 C24 C25 C28 34.9(3) . . . . ?
C24 C25 C26 C27 72.0(2) . . . . ?
C24 C25 C28 C22 -55.1(2) . . . . ?
C24 C25 C28 Li3 -78.3(6) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C25 C26 C27 Li1 51.6(10) . . . . ?
C26 C25 C28 C22 55.6(2) . . . . ?
C26 C25 C28 Li3 32.3(7) . . . . ?
C27 C22 C23 C24 69.4(2) . . . . ?
C27 C22 C23 Li4 -134.5(2) . . . . ?
C27 C22 C28 C25 -53.3(2) . . . . ?
C27 C22 C28 Li3 116.8(2) . . . . ?
C28 C22 C23 C24 -31.6(3) . . . . ?
C28 C22 C23 Li4 124.6(2) . . . . ?
C28 C22 C27 C26 33.2(2) . . . . ?
C28 C22 C27 Li1 -134.9(2) . . . . ?
C28 C25 C26 C27 -34.0(3) . . . . ?
Li1 C1 C2 C3 165.1(2) . . . . ?
Li1 C1 C6 C5 152.8(2) . . . . ?
Li1 C1 C6 Li3 -56.6(2) . . . . ?
Li1 C1 C7 C4 -134.8(3) . . . . ?
Li1 C1 C7 Li2 28.4(3) . . . . ?
Li1 C2 C3 C4 52.0(7) . . . . ?
Li1 C8 C9 C10 -153.9(3) . . . . ?
Li1 C8 C13 C12 -156.2(3) . . . . ?
Li1 C8 C13 Li4 28.5(3) . . . . ?
Li1 C8 C14 C11 134.7(2) . . . . ?
Li1 C8 C14 Li2 -57.0(2) . . . . ?
Li1 C9 C10 C11 -62.6(6) . . . . ?
Li1 C22 C23 C24 150.6(2) . . . . ?
Li1 C22 C23 Li4 -53.3(2) . . . . ?
Li1 C22 C27 C26 168.1(2) . . . . ?
Li1 C22 C28 C25 -130.3(3) . . . . ?
Li1 C22 C28 Li3 39.8(3) . . . . ?
Li2 C1 C2 C3 107.5(2) . . . . ?
Li2 C1 C2 Li1 -57.6(2) . . . . ?
Li2 C1 C6 C5 -112.0(3) . . . . ?
Li2 C1 C6 Li3 38.6(3) . . . . ?
Li2 C1 C7 C4 -163.2(2) . . . . ?
Li2 C8 C9 C10 -124.1(3) . . . . ?
Li2 C8 C9 Li1 29.7(3) . . . . ?
Li2 C8 C13 C12 122.8(2) . . . . ?
Li2 C8 C13 Li4 -52.4(2) . . . . ?
Li2 C8 C14 C11 -168.2(2) . . . . ?
Li2 C15 C16 C17 -150.5(2) . . . . ?
Li2 C15 C20 C19 -158.9(3) . . . . ?
Li2 C15 C20 Li4 34.5(3) . . . . ?
Li2 C15 C21 C18 135.4(2) . . . . ?
Li2 C15 C21 Li3 -50.9(2) . . . . ?
Li2 C16 C17 C18 -63.2(5) . . . . ?
Li3 C1 C2 C3 -171.4(3) . . . . ?
Li3 C1 C2 Li1 23.5(3) . . . . ?
Li3 C1 C6 C5 -150.6(2) . . . . ?
Li3 C1 C7 C4 142.0(2) . . . . ?
Li3 C1 C7 Li2 -54.9(2) . . . . ?
Li3 C15 C16 C17 -108.5(3) . . . . ?
Li3 C15 C16 Li2 42.0(3) . . . . ?
Li3 C15 C20 C19 110.9(3) . . . . ?
Li3 C15 C20 Li4 -55.6(2) . . . . ?
Li3 C15 C21 C18 -173.7(2) . . . . ?
Li3 C22 C23 C24 -116.9(3) . . . . ?
Li3 C22 C23 Li4 39.2(3) . . . . ?
Li3 C22 C27 C26 116.2(2) . . . . ?
Li3 C22 C27 Li1 -51.9(2) . . . . ?
Li3 C22 C28 C25 -170.1(2) . . . . ?
Li4 C8 C9 C10 150.2(2) . . . . ?
Li4 C8 C9 Li1 -55.9(2) . . . . ?
Li4 C8 C13 C12 175.2(2) . . . . ?
Li4 C8 C14 C11 -128.3(3) . . . . ?
Li4 C8 C14 Li2 39.9(3) . . . . ?
Li4 C15 C16 C17 159.5(2) . . . . ?
Li4 C15 C16 Li2 -50.0(2) . . . . ?
Li4 C15 C20 C19 166.5(2) . . . . ?
Li4 C15 C21 C18 -139.2(3) . . . . ?
Li4 C15 C21 Li3 34.5(3) . . . . ?
Li4 C22 C23 C24 -156.1(2) . . . . ?
Li4 C22 C27 C26 -159.6(3) . . . . ?
Li4 C22 C27 Li1 32.3(3) . . . . ?
Li4 C22 C28 C25 137.7(2) . . . . ?
Li4 C22 C28 Li3 -52.2(2) . . . . ?
Li4 C23 C24 C25 -56.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.743
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7641(17)
2 0.2359(17)

####################################################################### 
# 
# 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_bj21_a
_database_code_depnum_ccdc_archive 'CCDC 1583545'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 Fe N4'
_chemical_formula_weight         620.68

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   10.4328(4)
_cell_length_b                   20.1032(7)
_cell_length_c                   17.3563(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.003(2)
_cell_angle_gamma                90
_cell_volume                     3499.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8558
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.68

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37447
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8039
_reflns_number_gt                5970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.1148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8039
_refine_ls_number_parameters     449
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe Fe 0.44783(2) 0.27030(2) 0.46733(2) 0.02946(8) Uani 1 1 d . . . . .
N1 N 0.71162(13) 0.23960(7) 0.60017(8) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.66030(13) 0.34116(7) 0.61397(8) 0.0296(3) Uani 1 1 d . . . . .
N3 N 0.30132(13) 0.33792(7) 0.44616(8) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.24825(13) 0.37272(7) 0.37818(8) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.61867(16) 0.28639(8) 0.56763(9) 0.0282(3) Uani 1 1 d . . . . .
C2 C 0.81006(16) 0.26418(9) 0.66563(10) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.77764(17) 0.32807(9) 0.67425(10) 0.0346(4) Uani 1 1 d . . . . .
C4 C 0.58968(18) 0.40562(8) 0.59744(11) 0.0353(4) Uani 1 1 d . . . . .
H4 H 0.5087 0.3981 0.5526 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6736(2) 0.45735(9) 0.56908(12) 0.0473(5) Uani 1 1 d . . . . .
H5A H 0.7475 0.4709 0.6138 0.071 Uiso 1 1 calc R U . . .
H5B H 0.6188 0.4958 0.5481 0.071 Uiso 1 1 calc R U . . .
H5C H 0.7078 0.4383 0.5274 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5430(2) 0.43068(11) 0.66810(13) 0.0525(5) Uani 1 1 d . . . . .
H6A H 0.4989 0.3949 0.6883 0.079 Uiso 1 1 calc R U . . .
H6B H 0.4811 0.4672 0.6507 0.079 Uiso 1 1 calc R U . . .
H6C H 0.6193 0.4459 0.7103 0.079 Uiso 1 1 calc R U . . .
C7 C 0.8484(2) 0.37623(11) 0.73729(13) 0.0595(6) Uani 1 1 d . . . . .
H7A H 0.7936 0.3856 0.7729 0.089 Uiso 1 1 calc R U . . .
H7B H 0.8650 0.4172 0.7121 0.089 Uiso 1 1 calc R U . . .
H7C H 0.9326 0.3572 0.7677 0.089 Uiso 1 1 calc R U . . .
C8 C 0.92469(18) 0.22512(10) 0.71570(11) 0.0439(5) Uani 1 1 d . . . . .
H8A H 0.9874 0.2550 0.7508 0.066 Uiso 1 1 calc R U . . .
H8B H 0.9688 0.2019 0.6811 0.066 Uiso 1 1 calc R U . . .
H8C H 0.8923 0.1930 0.7477 0.066 Uiso 1 1 calc R U . . .
C9 C 0.70261(19) 0.17153(9) 0.56738(11) 0.0403(4) Uani 1 1 d . . . . .
H9 H 0.6180 0.1696 0.5241 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8126(2) 0.15686(11) 0.52826(14) 0.0596(6) Uani 1 1 d . . . . .
H10A H 0.8142 0.1913 0.4894 0.089 Uiso 1 1 calc R U . . .
H10B H 0.7962 0.1141 0.5014 0.089 Uiso 1 1 calc R U . . .
H10C H 0.8977 0.1558 0.5689 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6907(2) 0.11972(10) 0.62900(14) 0.0591(6) Uani 1 1 d . . . . .
H11A H 0.7762 0.1146 0.6686 0.089 Uiso 1 1 calc R U . . .
H11B H 0.6638 0.0775 0.6024 0.089 Uiso 1 1 calc R U . . .
H11C H 0.6245 0.1340 0.6553 0.089 Uiso 1 1 calc R U . . .
C12 C 0.38493(17) 0.17716(9) 0.41984(10) 0.0362(4) Uani 1 1 d D U . . .
C13A C 0.2541(10) 0.1838(5) 0.3471(7) 0.0428(19) Uani 0.590(6) 1 d D U P A 1
H13A H 0.2635 0.2188 0.3097 0.051 Uiso 0.590(6) 1 calc R U P A 1
H13B H 0.1755 0.1930 0.3658 0.051 Uiso 0.590(6) 1 calc R U P A 1
C14A C 0.2458(6) 0.1108(2) 0.3065(3) 0.0667(16) Uani 0.590(6) 1 d D U P A 1
H14A H 0.1628 0.0882 0.3069 0.080 Uiso 0.590(6) 1 calc R U P A 1
H14B H 0.2512 0.1138 0.2511 0.080 Uiso 0.590(6) 1 calc R U P A 1
C15A C 0.3738(8) 0.0722(4) 0.3626(3) 0.0650(18) Uani 0.590(6) 1 d D U P A 1
H15A H 0.4066 0.0334 0.3385 0.078 Uiso 0.590(6) 1 calc R U P A 1
C16A C 0.3345(6) 0.0601(2) 0.4356(3) 0.0601(13) Uani 0.590(6) 1 d D U P A 1
H16A H 0.3929 0.0269 0.4692 0.072 Uiso 0.590(6) 1 calc R U P A 1
H16B H 0.2423 0.0441 0.4228 0.072 Uiso 0.590(6) 1 calc R U P A 1
C17A C 0.3479(17) 0.1276(6) 0.4789(5) 0.0399(19) Uani 0.590(6) 1 d D U P A 1
H17A H 0.4181 0.1260 0.5298 0.048 Uiso 0.590(6) 1 calc R U P A 1
H17B H 0.2637 0.1403 0.4895 0.048 Uiso 0.590(6) 1 calc R U P A 1
C18A C 0.4625(11) 0.1296(6) 0.3817(8) 0.048(3) Uani 0.590(6) 1 d D U P A 1
H18A H 0.4784 0.1488 0.3332 0.058 Uiso 0.590(6) 1 calc R U P A 1
H18B H 0.5482 0.1177 0.4192 0.058 Uiso 0.590(6) 1 calc R U P A 1
C13B C 0.4748(16) 0.1301(7) 0.3823(10) 0.042(3) Uani 0.410(6) 1 d D U P A 2
H13C H 0.5420 0.1062 0.4237 0.051 Uiso 0.410(6) 1 calc R U P A 2
H13D H 0.5183 0.1547 0.3477 0.051 Uiso 0.410(6) 1 calc R U P A 2
C14B C 0.3581(9) 0.0807(6) 0.3312(6) 0.065(3) Uani 0.410(6) 1 d D U P A 2
H14C H 0.3745 0.0348 0.3506 0.079 Uiso 0.410(6) 1 calc R U P A 2
H14D H 0.3543 0.0817 0.2741 0.079 Uiso 0.410(6) 1 calc R U P A 2
C15B C 0.2173(7) 0.1093(4) 0.3454(4) 0.064(2) Uani 0.410(6) 1 d D U P A 2
H15B H 0.1337 0.0983 0.3040 0.076 Uiso 0.410(6) 1 calc R U P A 2
C16B C 0.2304(9) 0.0850(4) 0.4251(4) 0.076(3) Uani 0.410(6) 1 d D U P A 2
H16C H 0.2645 0.0393 0.4313 0.092 Uiso 0.410(6) 1 calc R U P A 2
H16D H 0.1446 0.0862 0.4379 0.092 Uiso 0.410(6) 1 calc R U P A 2
C17B C 0.331(3) 0.1336(9) 0.4787(8) 0.050(4) Uani 0.410(6) 1 d D U P A 2
H17C H 0.4041 0.1091 0.5154 0.060 Uiso 0.410(6) 1 calc R U P A 2
H17D H 0.2873 0.1614 0.5102 0.060 Uiso 0.410(6) 1 calc R U P A 2
C18B C 0.2558(17) 0.1780(8) 0.3536(12) 0.057(4) Uani 0.410(6) 1 d D U P A 2
H18C H 0.1884 0.2051 0.3686 0.068 Uiso 0.410(6) 1 calc R U P A 2
H18D H 0.2695 0.1954 0.3037 0.068 Uiso 0.410(6) 1 calc R U P A 2
C19 C 0.21058(17) 0.33996(9) 0.49665(10) 0.0356(4) Uani 1 1 d . . . . .
C20 C 0.1756(2) 0.40948(11) 0.52205(13) 0.0485(5) Uani 1 1 d . . . . .
H20A H 0.1546 0.4403 0.4765 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2490 0.4278 0.5648 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0509(2) 0.39606(14) 0.55242(15) 0.0676(7) Uani 1 1 d . . . . .
H21A H 0.0681 0.4080 0.6091 0.081 Uiso 1 1 calc R U . . .
H21B H -0.0264 0.4213 0.5211 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0280(2) 0.32129(14) 0.54021(13) 0.0600(6) Uani 1 1 d . . . . .
H22 H -0.0635 0.3063 0.5376 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1389(2) 0.28481(14) 0.60243(13) 0.0616(6) Uani 1 1 d . . . . .
H23A H 0.1206 0.2370 0.6026 0.074 Uiso 1 1 calc R U . . .
H23B H 0.1494 0.3027 0.6563 0.074 Uiso 1 1 calc R U . . .
C24 C 0.26419(18) 0.29868(11) 0.57357(11) 0.0446(5) Uani 1 1 d . . . . .
H24A H 0.3309 0.3238 0.6139 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3044 0.2571 0.5622 0.054 Uiso 1 1 calc R U . . .
C25 C 0.06994(18) 0.30957(12) 0.46377(11) 0.0483(5) Uani 1 1 d . . . . .
H25A H 0.0147 0.3342 0.4177 0.058 Uiso 1 1 calc R U . . .
H25B H 0.0724 0.2623 0.4505 0.058 Uiso 1 1 calc R U . . .
C26 C 0.30560(16) 0.37466(8) 0.32025(9) 0.0294(4) Uani 1 1 d . . . . .
C27 C 0.23743(18) 0.41371(8) 0.24861(10) 0.0341(4) Uani 1 1 d . . . . .
C28 C 0.10484(19) 0.43362(9) 0.23634(11) 0.0430(5) Uani 1 1 d . . . . .
H28 H 0.0581 0.4211 0.2733 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0417(2) 0.47177(10) 0.16995(14) 0.0587(6) Uani 1 1 d . . . . .
H29 H -0.0477 0.4845 0.1623 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1081(3) 0.49115(11) 0.11524(13) 0.0680(8) Uani 1 1 d . . . . .
H30 H 0.0646 0.5170 0.0705 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2382(3) 0.47234(12) 0.12669(12) 0.0663(7) Uani 1 1 d . . . . .
H31 H 0.2843 0.4857 0.0898 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3027(2) 0.43374(10) 0.19229(11) 0.0501(5) Uani 1 1 d . . . . .
H32 H 0.3917 0.4209 0.1989 0.060 Uiso 1 1 calc R U . . .
C33 C 0.43398(17) 0.34134(8) 0.32283(10) 0.0309(4) Uani 1 1 d . . . . .
C34 C 0.54874(18) 0.35517(10) 0.38292(11) 0.0405(4) Uani 1 1 d . . . . .
H34 H 0.5459 0.3863 0.4228 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6690(2) 0.32340(13) 0.38518(12) 0.0569(6) Uani 1 1 d . . . . .
H35 H 0.7462 0.3331 0.4266 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6743(2) 0.27813(13) 0.32714(14) 0.0592(6) Uani 1 1 d . . . . .
H36 H 0.7547 0.2560 0.3294 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5619(2) 0.26502(11) 0.26551(13) 0.0523(5) Uani 1 1 d . . . . .
H37 H 0.5662 0.2349 0.2249 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4434(2) 0.29591(10) 0.26322(11) 0.0417(4) Uani 1 1 d . . . . .
H38 H 0.3673 0.2865 0.2210 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N3 2.0023(14) . ?
Fe C12 2.0780(17) . ?
Fe C1 2.1450(16) . ?
N1 C1 1.357(2) . ?
N1 C2 1.395(2) . ?
N1 C9 1.475(2) . ?
N2 C1 1.362(2) . ?
N2 C3 1.399(2) . ?
N2 C4 1.479(2) . ?
N3 N4 1.3521(18) . ?
N3 C19 1.457(2) . ?
N4 C26 1.305(2) . ?
C2 C3 1.347(2) . ?
C2 C8 1.493(2) . ?
C3 C7 1.495(2) . ?
C4 C6 1.525(3) . ?
C4 C5 1.526(2) . ?
C4 H4 0.9900 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.514(3) . ?
C9 C11 1.522(3) . ?
C9 H9 0.9900 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C18B 1.511(15) . ?
C12 C18A 1.518(11) . ?
C12 C17A 1.553(7) . ?
C12 C17B 1.562(11) . ?
C12 C13A 1.589(10) . ?
C12 C13B 1.592(14) . ?
C13A C14A 1.621(11) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C15A 1.617(7) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C15A C16A 1.457(8) . ?
C15A C18A 1.459(13) . ?
C15A H15A 0.9900 . ?
C16A C17A 1.537(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C13B C14B 1.632(15) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C14B C15B 1.658(10) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C15B C18B 1.436(16) . ?
C15B C16B 1.437(9) . ?
C15B H15B 0.9900 . ?
C16B C17B 1.545(13) . ?
C16B H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19 C20 1.539(3) . ?
C19 C24 1.540(2) . ?
C19 C25 1.546(3) . ?
C20 C21 1.556(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C25 1.525(3) . ?
C22 C23 1.534(3) . ?
C22 H22 0.9900 . ?
C23 C24 1.548(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.477(2) . ?
C26 C33 1.487(2) . ?
C27 C32 1.396(3) . ?
C27 C28 1.399(3) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.382(2) . ?
C33 C38 1.404(2) . ?
C34 C35 1.398(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.370(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9400 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?

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
N3 Fe C12 113.41(6) . . ?
N3 Fe C1 117.91(6) . . ?
C12 Fe C1 123.96(6) . . ?
C1 N1 C2 111.99(13) . . ?
C1 N1 C9 121.34(13) . . ?
C2 N1 C9 126.66(14) . . ?
C1 N2 C3 111.13(14) . . ?
C1 N2 C4 122.21(13) . . ?
C3 N2 C4 126.61(14) . . ?
N4 N3 C19 109.43(13) . . ?
N4 N3 Fe 128.29(10) . . ?
C19 N3 Fe 119.90(10) . . ?
C26 N4 N3 121.57(14) . . ?
N1 C1 N2 103.86(13) . . ?
N1 C1 Fe 124.87(11) . . ?
N2 C1 Fe 131.26(12) . . ?
C3 C2 N1 106.09(14) . . ?
C3 C2 C8 128.48(16) . . ?
N1 C2 C8 125.41(16) . . ?
C2 C3 N2 106.92(14) . . ?
C2 C3 C7 127.62(17) . . ?
N2 C3 C7 125.42(17) . . ?
N2 C4 C6 112.71(15) . . ?
N2 C4 C5 111.12(15) . . ?
C6 C4 C5 111.91(16) . . ?
N2 C4 H4 106.9 . . ?
C6 C4 H4 106.9 . . ?
C5 C4 H4 106.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 112.21(16) . . ?
N1 C9 C11 111.88(16) . . ?
C10 C9 C11 113.60(17) . . ?
N1 C9 H9 106.2 . . ?
C10 C9 H9 106.2 . . ?
C11 C9 H9 106.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18A C12 C17A 98.2(8) . . ?
C18B C12 C17B 95.6(11) . . ?
C18A C12 C13A 98.7(5) . . ?
C17A C12 C13A 105.3(7) . . ?
C18B C12 C13B 101.4(8) . . ?
C17B C12 C13B 107.0(12) . . ?
C18B C12 Fe 114.2(6) . . ?
C18A C12 Fe 126.3(4) . . ?
C17A C12 Fe 115.2(3) . . ?
C17B C12 Fe 112.2(5) . . ?
C13A C12 Fe 110.3(4) . . ?
C13B C12 Fe 122.7(5) . . ?
C12 C13A C14A 101.5(7) . . ?
C12 C13A H13A 111.5 . . ?
C14A C13A H13A 111.5 . . ?
C12 C13A H13B 111.5 . . ?
C14A C13A H13B 111.5 . . ?
H13A C13A H13B 109.3 . . ?
C15A C14A C13A 103.7(5) . . ?
C15A C14A H14A 111.0 . . ?
C13A C14A H14A 111.0 . . ?
C15A C14A H14B 111.0 . . ?
C13A C14A H14B 111.0 . . ?
H14A C14A H14B 109.0 . . ?
C16A C15A C18A 104.3(6) . . ?
C16A C15A C14A 102.7(6) . . ?
C18A C15A C14A 97.1(7) . . ?
C16A C15A H15A 116.7 . . ?
C18A C15A H15A 116.7 . . ?
C14A C15A H15A 116.7 . . ?
C15A C16A C17A 105.6(5) . . ?
C15A C16A H16A 110.6 . . ?
C17A C16A H16A 110.6 . . ?
C15A C16A H16B 110.6 . . ?
C17A C16A H16B 110.6 . . ?
H16A C16A H16B 108.8 . . ?
C16A C17A C12 104.5(5) . . ?
C16A C17A H17A 110.9 . . ?
C12 C17A H17A 110.9 . . ?
C16A C17A H17B 110.9 . . ?
C12 C17A H17B 110.9 . . ?
H17A C17A H17B 108.9 . . ?
C15A C18A C12 102.5(8) . . ?
C15A C18A H18A 111.3 . . ?
C12 C18A H18A 111.3 . . ?
C15A C18A H18B 111.3 . . ?
C12 C18A H18B 111.3 . . ?
H18A C18A H18B 109.2 . . ?
C12 C13B C14B 98.6(9) . . ?
C12 C13B H13C 112.1 . . ?
C14B C13B H13C 112.1 . . ?
C12 C13B H13D 112.1 . . ?
C14B C13B H13D 112.1 . . ?
H13C C13B H13D 109.7 . . ?
C13B C14B C15B 105.5(8) . . ?
C13B C14B H14C 110.6 . . ?
C15B C14B H14C 110.6 . . ?
C13B C14B H14D 110.6 . . ?
C15B C14B H14D 110.6 . . ?
H14C C14B H14D 108.8 . . ?
C18B C15B C16B 106.4(10) . . ?
C18B C15B C14B 96.5(10) . . ?
C16B C15B C14B 99.9(8) . . ?
C18B C15B H15B 117.0 . . ?
C16B C15B H15B 117.0 . . ?
C14B C15B H15B 117.0 . . ?
C15B C16B C17B 103.4(6) . . ?
C15B C16B H16C 111.1 . . ?
C17B C16B H16C 111.1 . . ?
C15B C16B H16D 111.1 . . ?
C17B C16B H16D 111.1 . . ?
H16C C16B H16D 109.0 . . ?
C16B C17B C12 105.6(8) . . ?
C16B C17B H17C 110.6 . . ?
C12 C17B H17C 110.6 . . ?
C16B C17B H17D 110.6 . . ?
C12 C17B H17D 110.6 . . ?
H17C C17B H17D 108.7 . . ?
C15B C18B C12 103.4(11) . . ?
C15B C18B H18C 111.1 . . ?
C12 C18B H18C 111.1 . . ?
C15B C18B H18D 111.1 . . ?
C12 C18B H18D 111.1 . . ?
H18C C18B H18D 109.1 . . ?
N3 C19 C20 116.27(15) . . ?
N3 C19 C24 111.42(14) . . ?
C20 C19 C24 107.39(16) . . ?
N3 C19 C25 118.34(15) . . ?
C20 C19 C25 100.86(15) . . ?
C24 C19 C25 100.83(15) . . ?
C19 C20 C21 103.08(18) . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C21 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C20 103.67(18) . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C25 C22 C21 101.63(18) . . ?
C25 C22 C23 101.38(18) . . ?
C21 C22 C23 108.3(2) . . ?
C25 C22 H22 114.7 . . ?
C21 C22 H22 114.7 . . ?
C23 C22 H22 114.7 . . ?
C22 C23 C24 103.07(16) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C19 C24 C23 103.90(15) . . ?
C19 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C19 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C22 C25 C19 95.07(15) . . ?
C22 C25 H25A 112.7 . . ?
C19 C25 H25A 112.7 . . ?
C22 C25 H25B 112.7 . . ?
C19 C25 H25B 112.7 . . ?
H25A C25 H25B 110.2 . . ?
N4 C26 C27 116.62(15) . . ?
N4 C26 C33 124.33(14) . . ?
C27 C26 C33 119.04(14) . . ?
C32 C27 C28 117.63(17) . . ?
C32 C27 C26 121.89(17) . . ?
C28 C27 C26 120.45(17) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 117.69(17) . . ?
C34 C33 C26 121.18(15) . . ?
C38 C33 C26 121.11(15) . . ?
C33 C34 C35 120.86(18) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 121.21(19) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_bj17_a
_database_code_depnum_ccdc_archive 'CCDC 1583546'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H40 Fe P2'
_chemical_formula_weight         398.31

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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. 
;

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

_cell_length_a                   18.2193(12)
_cell_length_b                   14.0581(7)
_cell_length_c                   9.3097(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2384.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8153
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.16

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20682
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2271
_reflns_number_gt                1952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2271
_refine_ls_number_parameters     254
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe Fe 0.58515(2) 0.2500 0.68978(4) 0.0405(2) Uani 1 2 d S T P A .
P1 P 0.45273(5) 0.2500 0.69127(10) 0.0597(3) Uani 1 2 d S T P . .
P2 P 0.60628(6) 0.2500 0.43450(9) 0.0566(3) Uani 1 2 d S T P . .
C1A C 0.4152(7) 0.1262(10) 0.651(2) 0.093(4) Uani 0.47(3) 1 d . U P A 1
H1A1 H 0.4333 0.0815 0.7217 0.140 Uiso 0.47(3) 1 calc R U P A 1
H1A2 H 0.4312 0.1064 0.5559 0.140 Uiso 0.47(3) 1 calc R U P A 1
H1A3 H 0.3620 0.1276 0.6536 0.140 Uiso 0.47(3) 1 calc R U P A 1
C3A C 0.5841(9) 0.1329(12) 0.3508(17) 0.081(4) Uani 0.47(3) 1 d . U P A 1
H3A1 H 0.5328 0.1179 0.3675 0.122 Uiso 0.47(3) 1 calc R U P A 1
H3A2 H 0.6147 0.0838 0.3930 0.122 Uiso 0.47(3) 1 calc R U P A 1
H3A3 H 0.5932 0.1360 0.2482 0.122 Uiso 0.47(3) 1 calc R U P A 1
C1B C 0.3998(7) 0.176(2) 0.578(3) 0.139(8) Uani 0.53(3) 1 d . U P A 2
H1B1 H 0.3487 0.1954 0.5828 0.208 Uiso 0.53(3) 1 calc R U P A 2
H1B2 H 0.4044 0.1106 0.6094 0.208 Uiso 0.53(3) 1 calc R U P A 2
H1B3 H 0.4173 0.1819 0.4801 0.208 Uiso 0.53(3) 1 calc R U P A 2
C3B C 0.5601(15) 0.1658(19) 0.3209(18) 0.131(8) Uani 0.53(3) 1 d . U P A 2
H3B1 H 0.5692 0.1816 0.2211 0.196 Uiso 0.53(3) 1 calc R U P A 2
H3B2 H 0.5077 0.1681 0.3397 0.196 Uiso 0.53(3) 1 calc R U P A 2
H3B3 H 0.5784 0.1024 0.3407 0.196 Uiso 0.53(3) 1 calc R U P A 2
C2 C 0.4118(3) 0.264(3) 0.8679(8) 0.095(7) Uani 0.5 1 d . . P A -1
H2A H 0.4381 0.2246 0.9366 0.143 Uiso 0.5 1 calc R U P A -1
H2B H 0.3608 0.2439 0.8645 0.143 Uiso 0.5 1 calc R U P A -1
H2C H 0.4145 0.3298 0.8970 0.143 Uiso 0.5 1 calc R U P A -1
C4 C 0.7012(3) 0.243(2) 0.3799(7) 0.097(3) Uani 0.5 1 d . . P A -1
H4A H 0.7039 0.2356 0.2765 0.145 Uiso 0.5 1 calc R U P A -1
H4B H 0.7245 0.1894 0.4264 0.145 Uiso 0.5 1 calc R U P A -1
H4C H 0.7263 0.3014 0.4075 0.145 Uiso 0.5 1 calc R U P A -1
C5 C 0.62215(12) 0.37693(16) 0.7725(2) 0.0507(5) Uani 1 1 d D U . . .
C6A C 0.5790(5) 0.4682(4) 0.7425(9) 0.0759(19) Uani 0.514(9) 1 d D U P A 1
H6A1 H 0.5900 0.4919 0.6459 0.091 Uiso 0.514(9) 1 calc R U P A 1
H6A2 H 0.5261 0.4561 0.7494 0.091 Uiso 0.514(9) 1 calc R U P A 1
C7A C 0.6024(7) 0.5394(6) 0.8540(15) 0.131(4) Uani 0.514(9) 1 d D U P A 1
H7A1 H 0.5598 0.5667 0.9033 0.158 Uiso 0.514(9) 1 calc R U P A 1
H7A2 H 0.6311 0.5909 0.8106 0.158 Uiso 0.514(9) 1 calc R U P A 1
C8A C 0.6519(7) 0.4779(7) 0.9630(10) 0.122(3) Uani 0.514(9) 1 d D U P A 1
H8A H 0.6614 0.5012 1.0616 0.147 Uiso 0.514(9) 1 calc R U P A 1
C9A C 0.7147(5) 0.4877(6) 0.8387(12) 0.103(3) Uani 0.514(9) 1 d D U P A 1
H9A1 H 0.7101 0.5483 0.7875 0.124 Uiso 0.514(9) 1 calc R U P A 1
H9A2 H 0.7640 0.4833 0.8802 0.124 Uiso 0.514(9) 1 calc R U P A 1
C10A C 0.6998(4) 0.4048(8) 0.7395(13) 0.087(3) Uani 0.514(9) 1 d D U P A 1
H10A H 0.7049 0.4239 0.6387 0.104 Uiso 0.514(9) 1 calc R U P A 1
H10B H 0.7336 0.3521 0.7589 0.104 Uiso 0.514(9) 1 calc R U P A 1
C11A C 0.6184(5) 0.3813(6) 0.9391(6) 0.072(2) Uani 0.514(9) 1 d D U P A 1
H11A H 0.5677 0.3782 0.9741 0.086 Uiso 0.514(9) 1 calc R U P A 1
H11B H 0.6475 0.3308 0.9839 0.086 Uiso 0.514(9) 1 calc R U P A 1
C6B C 0.6116(10) 0.4675(7) 0.6792(13) 0.070(3) Uani 0.333(11) 1 d D U P A 2
H6B1 H 0.6343 0.4593 0.5845 0.084 Uiso 0.333(11) 1 calc R U P A 2
H6B2 H 0.5593 0.4816 0.6662 0.084 Uiso 0.333(11) 1 calc R U P A 2
C7B C 0.6492(11) 0.5464(7) 0.7620(16) 0.106(4) Uani 0.333(11) 1 d D U P A 2
H7B1 H 0.6210 0.6057 0.7564 0.128 Uiso 0.333(11) 1 calc R U P A 2
H7B2 H 0.6988 0.5578 0.7254 0.128 Uiso 0.333(11) 1 calc R U P A 2
C8B C 0.6512(9) 0.5085(8) 0.9156(15) 0.109(4) Uani 0.333(11) 1 d D U P A 2
H8B H 0.6480 0.5544 0.9959 0.131 Uiso 0.333(11) 1 calc R U P A 2
C9B C 0.7260(7) 0.4586(11) 0.886(2) 0.111(5) Uani 0.333(11) 1 d D U P A 2
H9B1 H 0.7612 0.5031 0.8435 0.133 Uiso 0.333(11) 1 calc R U P A 2
H9B2 H 0.7469 0.4331 0.9754 0.133 Uiso 0.333(11) 1 calc R U P A 2
C10B C 0.7074(5) 0.3780(9) 0.7811(17) 0.057(3) Uani 0.333(11) 1 d D U P A 2
H10C H 0.7260 0.3170 0.8167 0.069 Uiso 0.333(11) 1 calc R U P A 2
H10D H 0.7288 0.3905 0.6864 0.069 Uiso 0.333(11) 1 calc R U P A 2
C11B C 0.5999(7) 0.4181(10) 0.9182(12) 0.083(4) Uani 0.333(11) 1 d D U P A 2
H11C H 0.6118 0.3751 0.9977 0.099 Uiso 0.333(11) 1 calc R U P A 2
H11D H 0.5478 0.4351 0.9217 0.099 Uiso 0.333(11) 1 calc R U P A 2
C6C C 0.6142(19) 0.4760(13) 0.689(2) 0.067(5) Uani 0.152(8) 1 d D U P A 3
H6C1 H 0.6469 0.4807 0.6061 0.080 Uiso 0.152(8) 1 calc R U P A 3
H6C2 H 0.5635 0.4895 0.6608 0.080 Uiso 0.152(8) 1 calc R U P A 3
C7C C 0.6403(17) 0.5391(17) 0.819(2) 0.076(5) Uani 0.152(8) 1 d D U P A 3
H7C1 H 0.6169 0.6017 0.8137 0.092 Uiso 0.152(8) 1 calc R U P A 3
H7C2 H 0.6936 0.5482 0.8138 0.092 Uiso 0.152(8) 1 calc R U P A 3
C8C C 0.6191(12) 0.4881(15) 0.972(2) 0.077(5) Uani 0.152(8) 1 d D U P A 3
H8C H 0.5981 0.5260 1.0514 0.092 Uiso 0.152(8) 1 calc R U P A 3
C9C C 0.6969(13) 0.4369(17) 0.990(3) 0.099(5) Uani 0.152(8) 1 d D U P A 3
H9C1 H 0.6963 0.3889 1.0665 0.119 Uiso 0.152(8) 1 calc R U P A 3
H9C2 H 0.7366 0.4825 1.0077 0.119 Uiso 0.152(8) 1 calc R U P A 3
C10C C 0.7023(9) 0.390(3) 0.833(2) 0.091(5) Uani 0.152(8) 1 d D U P A 3
H10E H 0.7309 0.4309 0.7695 0.109 Uiso 0.152(8) 1 calc R U P A 3
H10F H 0.7269 0.3280 0.8395 0.109 Uiso 0.152(8) 1 calc R U P A 3
C11C C 0.5768(11) 0.4009(16) 0.9109(19) 0.086(5) Uani 0.152(8) 1 d D U P A 3
H11E H 0.5260 0.4174 0.8872 0.103 Uiso 0.152(8) 1 calc R U P A 3
H11F H 0.5770 0.3477 0.9788 0.103 Uiso 0.152(8) 1 calc R U P A 3


_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
Fe C5 2.057(2) . ?
Fe C5 2.057(2) 7_565 ?
Fe P2 2.4076(9) . ?
Fe P1 2.4127(10) . ?
P1 C1B 1.765(10) 7_565 ?
P1 C1B 1.765(10) . ?
P1 C2 1.816(8) . ?
P1 C1A 1.908(10) 7_565 ?
P1 C1A 1.908(10) . ?
P2 C3B 1.796(16) 7_565 ?
P2 C3B 1.796(16) . ?
P2 C4 1.806(5) . ?
P2 C3A 1.866(17) 7_565 ?
P2 C3A 1.866(17) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1A H1A3 0.9700 . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3A H3A3 0.9700 . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C1B H1B3 0.9700 . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C3B H3B3 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C10A 1.500(8) . ?
C5 C11B 1.529(10) . ?
C5 C6A 1.530(6) . ?
C5 C11A 1.553(6) . ?
C5 C6B 1.554(9) . ?
C5 C10B 1.555(9) . ?
C5 C11C 1.567(15) . ?
C5 C10C 1.577(15) . ?
C5 C6C 1.600(16) . ?
C6A C7A 1.504(9) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C7A C8A 1.609(11) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C8A C11A 1.505(10) . ?
C8A C9A 1.633(11) . ?
C8A H8A 0.9900 . ?
C9A C10A 1.512(9) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C6B C7B 1.514(11) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C7B C8B 1.527(12) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C8B C9B 1.557(12) . ?
C8B C11B 1.578(11) . ?
C8B H8B 0.9900 . ?
C9B C10B 1.535(11) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C10B H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C6C C7C 1.572(17) . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C7C C8C 1.638(17) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C8C C11C 1.555(16) . ?
C8C C9C 1.599(17) . ?
C8C H8C 0.9900 . ?
C9C C10C 1.605(16) . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C10C H10E 0.9800 . ?
C10C H10F 0.9800 . ?
C11C H11E 0.9800 . ?
C11C H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe C5 120.32(12) . 7_565 ?
C5 Fe P2 108.50(7) . . ?
C5 Fe P2 108.50(7) 7_565 . ?
C5 Fe P1 109.00(6) . . ?
C5 Fe P1 109.00(6) 7_565 . ?
P2 Fe P1 99.53(4) . . ?
C1B P1 C1B 72(2) 7_565 . ?
C2 P1 C1A 86.3(12) . 7_565 ?
C2 P1 C1A 97.4(12) . . ?
C1A P1 C1A 131.6(13) 7_565 . ?
C1B P1 Fe 122.9(5) 7_565 . ?
C1B P1 Fe 122.9(5) . . ?
C2 P1 Fe 114.6(2) . . ?
C1A P1 Fe 110.9(4) 7_565 . ?
C1A P1 Fe 110.9(4) . . ?
C3B P2 C3B 82(2) 7_565 . ?
C4 P2 C3A 97.8(9) . 7_565 ?
C4 P2 C3A 92.5(10) . . ?
C3A P2 C3A 123.9(10) 7_565 . ?
C3B P2 Fe 120.4(6) 7_565 . ?
C3B P2 Fe 120.4(6) . . ?
C4 P2 Fe 115.5(2) . . ?
C3A P2 Fe 112.2(5) 7_565 . ?
C3A P2 Fe 112.2(5) . . ?
P1 C1A H1A1 109.5 . . ?
P1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
P1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
P2 C3A H3A1 109.5 . . ?
P2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
P2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
P1 C1B H1B1 109.5 . . ?
P1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
P1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
P2 C3B H3B1 109.5 . . ?
P2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
P2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10A C5 C6A 103.2(5) . . ?
C10A C5 C11A 103.6(5) . . ?
C6A C5 C11A 97.3(4) . . ?
C11B C5 C6B 98.8(6) . . ?
C11B C5 C10B 102.4(6) . . ?
C6B C5 C10B 98.3(7) . . ?
C11C C5 C10C 99.6(9) . . ?
C11C C5 C6C 99.3(11) . . ?
C10C C5 C6C 99.1(11) . . ?
C10A C5 Fe 117.3(4) . . ?
C11B C5 Fe 125.0(5) . . ?
C6A C5 Fe 119.4(3) . . ?
C11A C5 Fe 113.2(3) . . ?
C6B C5 Fe 117.5(4) . . ?
C10B C5 Fe 110.8(4) . . ?
C11C C5 Fe 108.8(7) . . ?
C10C C5 Fe 122.5(12) . . ?
C6C C5 Fe 123.0(8) . . ?
C7A C6A C5 106.6(5) . . ?
C7A C6A H6A1 110.4 . . ?
C5 C6A H6A1 110.4 . . ?
C7A C6A H6A2 110.4 . . ?
C5 C6A H6A2 110.4 . . ?
H6A1 C6A H6A2 108.6 . . ?
C6A C7A C8A 103.7(5) . . ?
C6A C7A H7A1 111.0 . . ?
C8A C7A H7A1 111.0 . . ?
C6A C7A H7A2 111.0 . . ?
C8A C7A H7A2 111.0 . . ?
H7A1 C7A H7A2 109.0 . . ?
C11A C8A C7A 99.4(6) . . ?
C11A C8A C9A 104.8(5) . . ?
C7A C8A C9A 84.3(7) . . ?
C11A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A H8A 120.4 . . ?
C10A C9A C8A 104.0(5) . . ?
C10A C9A H9A1 111.0 . . ?
C8A C9A H9A1 111.0 . . ?
C10A C9A H9A2 111.0 . . ?
C8A C9A H9A2 111.0 . . ?
H9A1 C9A H9A2 109.0 . . ?
C5 C10A C9A 104.2(5) . . ?
C5 C10A H10A 110.9 . . ?
C9A C10A H10A 110.9 . . ?
C5 C10A H10B 110.9 . . ?
C9A C10A H10B 110.9 . . ?
H10A C10A H10B 108.9 . . ?
C8A C11A C5 99.6(5) . . ?
C8A C11A H11A 111.9 . . ?
C5 C11A H11A 111.9 . . ?
C8A C11A H11B 111.9 . . ?
C5 C11A H11B 111.9 . . ?
H11A C11A H11B 109.6 . . ?
C7B C6B C5 105.1(7) . . ?
C7B C6B H6B1 110.7 . . ?
C5 C6B H6B1 110.7 . . ?
C7B C6B H6B2 110.7 . . ?
C5 C6B H6B2 110.7 . . ?
H6B1 C6B H6B2 108.8 . . ?
C6B C7B C8B 103.4(6) . . ?
C6B C7B H7B1 111.1 . . ?
C8B C7B H7B1 111.1 . . ?
C6B C7B H7B2 111.1 . . ?
C8B C7B H7B2 111.1 . . ?
H7B1 C7B H7B2 109.0 . . ?
C7B C8B C9B 90.9(9) . . ?
C7B C8B C11B 106.3(7) . . ?
C9B C8B C11B 99.1(7) . . ?
C7B C8B H8B 118.6 . . ?
C9B C8B H8B 118.6 . . ?
C11B C8B H8B 118.6 . . ?
C10B C9B C8B 104.5(6) . . ?
C10B C9B H9B1 110.9 . . ?
C8B C9B H9B1 110.9 . . ?
C10B C9B H9B2 110.9 . . ?
C8B C9B H9B2 110.9 . . ?
H9B1 C9B H9B2 108.9 . . ?
C9B C10B C5 105.1(6) . . ?
C9B C10B H10C 110.7 . . ?
C5 C10B H10C 110.7 . . ?
C9B C10B H10D 110.7 . . ?
C5 C10B H10D 110.7 . . ?
H10C C10B H10D 108.8 . . ?
C5 C11B C8B 97.7(6) . . ?
C5 C11B H11C 112.2 . . ?
C8B C11B H11C 112.2 . . ?
C5 C11B H11D 112.2 . . ?
C8B C11B H11D 112.2 . . ?
H11C C11B H11D 109.8 . . ?
C7C C6C C5 95.3(11) . . ?
C7C C6C H6C1 112.7 . . ?
C5 C6C H6C1 112.7 . . ?
C7C C6C H6C2 112.7 . . ?
C5 C6C H6C2 112.7 . . ?
H6C1 C6C H6C2 110.2 . . ?
C6C C7C C8C 110.4(10) . . ?
C6C C7C H7C1 109.6 . . ?
C8C C7C H7C1 109.6 . . ?
C6C C7C H7C2 109.6 . . ?
C8C C7C H7C2 109.6 . . ?
H7C1 C7C H7C2 108.1 . . ?
C11C C8C C9C 97.1(10) . . ?
C11C C8C C7C 98.3(11) . . ?
C9C C8C C7C 94.6(10) . . ?
C11C C8C H8C 120.4 . . ?
C9C C8C H8C 120.4 . . ?
C7C C8C H8C 120.4 . . ?
C8C C9C C10C 98.2(9) . . ?
C8C C9C H9C1 112.1 . . ?
C10C C9C H9C1 112.1 . . ?
C8C C9C H9C2 112.1 . . ?
C10C C9C H9C2 112.1 . . ?
H9C1 C9C H9C2 109.8 . . ?
C5 C10C C9C 108.5(9) . . ?
C5 C10C H10E 110.0 . . ?
C9C C10C H10E 110.0 . . ?
C5 C10C H10F 110.0 . . ?
C9C C10C H10F 110.0 . . ?
H10E C10C H10F 108.4 . . ?
C8C C11C C5 102.0(9) . . ?
C8C C11C H11E 111.4 . . ?
C5 C11C H11E 111.4 . . ?
C8C C11C H11F 111.4 . . ?
C5 C11C H11F 111.4 . . ?
H11E C11C H11F 109.2 . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.055

