# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ss62_l4_fe
_database_code_depnum_ccdc_archive 'CCDC 1913951'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'dinuclear Fe(II)2L34+ helicate'
_chemical_name_systematic        ss62
_chemical_formula_moiety         '1(C78 H84 Fe2 N30), 6(C2 H3 N), 4(B1 F4)'
_chemical_formula_sum            'C90 H102 B4 F16 Fe2 N36'
_chemical_formula_weight         2146.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H84N30Fe2F16B4
_chemical_oxdiff_usercomment     100K
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   13.9828(4)
_cell_length_b                   13.9828(4)
_cell_length_c                   29.5355(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5001.1(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.6040
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by vapour diffusion of Et2O'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17009
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.015
_diffrn_reflns_theta_min         3.650
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00  -5.00   1.00    2.50    --  -38.50 -19.00-120.00  111
  2  ω    -92.00  -2.00   1.00    2.50    --  -38.50 125.00-150.00   90
  3  ω    100.00 178.00   1.00   10.00    --  107.34 113.00 -55.00   78
  4  ω     28.00 109.00   1.00   10.00    --  107.34 -95.00 -60.00   81
  5  ω     94.00 177.00   1.00   10.00    --  107.34 125.00 150.00   83
  6  ω     39.00 133.00   1.00   10.00    --  107.34 -61.00  30.00   94
  7  ω     23.00  37.00   1.00    2.50    --   43.46  38.00  60.00   14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0476257000
_diffrn_orient_matrix_UB_12      -0.0567833000
_diffrn_orient_matrix_UB_13      -0.0297465000
_diffrn_orient_matrix_UB_21      -0.0964329000
_diffrn_orient_matrix_UB_22      -0.1138873000
_diffrn_orient_matrix_UB_23      0.0137727000
_diffrn_orient_matrix_UB_31      -0.0678742000
_diffrn_orient_matrix_UB_32      0.0027590000
_diffrn_orient_matrix_UB_33      -0.0405485000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3210
_reflns_number_total             3408
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.968
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.054
_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)+(0.0763P)²+5.9066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.666667 0.333333 0.42152(2) 0.01876(18) Uani 1 3 d S T P . .
N1 N 0.73899(15) 0.47648(16) 0.45521(6) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.78119(17) 0.66457(16) 0.44735(7) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.61990(15) 0.41568(16) 0.38437(6) 0.0207(4) Uani 1 1 d . . . . .
N4 N 0.55977(15) 0.39288(16) 0.34545(6) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.63715(16) 0.57156(16) 0.36141(6) 0.0224(4) Uani 1 1 d . . . . .
N6 N 0.4621(2) 0.4958(2) 0.44211(9) 0.0459(6) Uani 1 1 d . . . . .
C1 C 0.8005(2) 0.5038(2) 0.49287(8) 0.0264(5) Uani 1 1 d . . . . .
H1 H 0.807215 0.449720 0.508554 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8545(2) 0.6118(2) 0.50882(8) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.897436 0.630677 0.534901 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8430(2) 0.6900(2) 0.48522(8) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.878826 0.762463 0.495623 0.035 Uiso 1 1 calc R . . . .
C4 C 0.73317(18) 0.56029(18) 0.43434(7) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.66522(18) 0.52117(19) 0.39367(7) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.57138(19) 0.4879(2) 0.33220(7) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.5237(2) 0.5033(2) 0.29026(8) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.53884(12) 0.46116(12) 0.250000 0.0209(6) Uani 1 2 d S T P . .
H8 H 0.577240 0.422755 0.250000 0.025 Uiso 1 2 calc RS T P . .
C9 C 0.4640(4) 0.5581(4) 0.29044(10) 0.0639(12) Uani 1 1 d . . . . .
H9 H 0.450291 0.583128 0.317484 0.077 Uiso 1 1 calc R . . . .
C10 C 0.42508(18) 0.57492(18) 0.250000 0.100(3) Uani 1 2 d S T P . .
H10 H 0.386675 0.613324 0.250000 0.120 Uiso 1 2 calc RS T P . .
C11 C 0.6792(2) 0.6906(2) 0.35555(8) 0.0307(5) Uani 1 1 d . . . . .
H11A H 0.718026 0.729396 0.382763 0.037 Uiso 1 1 calc R . . . .
H11B H 0.617424 0.703016 0.351268 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7569(3) 0.7371(2) 0.31510(10) 0.0409(7) Uani 1 1 d . . . . .
H12 H 0.716898 0.698688 0.287615 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7921(4) 0.8590(3) 0.31107(12) 0.0625(11) Uani 1 1 d . . . . .
H13A H 0.728371 0.866186 0.305417 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.843404 0.891322 0.286499 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.826658 0.896207 0.338755 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.8556(3) 0.7221(3) 0.32064(12) 0.0509(8) Uani 1 1 d . . . . .
H14A H 0.893004 0.756193 0.348366 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.905090 0.755877 0.295606 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.831721 0.644741 0.321491 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.3866(2) 0.4318(2) 0.42306(9) 0.0341(6) Uani 1 1 d . . . . .
C16 C 0.2912(3) 0.3501(3) 0.39803(11) 0.0473(7) Uani 1 1 d . . . . .
H16A H 0.315330 0.323748 0.372987 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.249786 0.383073 0.386917 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.245298 0.289468 0.417627 0.071 Uiso 1 1 calc GR . . . .
B1 B 0.666667 0.333333 0.61605(16) 0.0251(9) Uani 1 3 d S T P . .
F1 F 0.666667 0.333333 0.56983(11) 0.0589(10) Uani 1 3 d S T P . .
F2 F 0.72721(16) 0.44123(15) 0.63146(7) 0.0540(5) Uani 1 1 d . . . . .
B2 B 1.000000 1.000000 0.57123(18) 0.0319(10) Uani 1 3 d S T P . .
F3 F 0.93315(17) 0.89260(16) 0.55775(9) 0.0649(6) Uani 1 1 d . . . . .
F4 F 1.000000 1.000000 0.61764(13) 0.0941(16) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9986(19) 3_665 ?
Fe1 N1 1.9986(19) 2_655 ?
Fe1 N1 1.9987(19) . ?
Fe1 N3 1.9263(19) 3_665 ?
Fe1 N3 1.9264(19) . ?
Fe1 N3 1.9263(19) 2_655 ?
N1 C1 1.340(3) . ?
N1 C4 1.362(3) . ?
N2 C3 1.348(3) . ?
N2 C4 1.321(3) . ?
N3 N4 1.364(3) . ?
N3 C5 1.311(3) . ?
N4 C6 1.315(3) . ?
N5 C5 1.355(3) . ?
N5 C6 1.372(3) . ?
N5 C11 1.472(3) . ?
N6 C15 1.135(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.458(3) . ?
C6 C7 1.473(3) . ?
C7 C8 1.390(3) . ?
C7 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(4) . ?
C12 C14 1.505(5) . ?
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 C16 1.452(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B1 F1 1.365(6) . ?
B1 F2 1.387(2) 3_665 ?
B1 F2 1.387(2) . ?
B1 F2 1.387(2) 2_655 ?
B2 F3 1.372(2) 3_675 ?
B2 F3 1.372(2) 2_765 ?
B2 F3 1.372(2) . ?
B2 F4 1.371(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
N1 Fe1 N1 97.37(7) 2_655 . ?
N1 Fe1 N1 97.37(7) 3_665 2_655 ?
N1 Fe1 N1 97.37(7) 3_665 . ?
N3 Fe1 N1 171.19(8) . 3_665 ?
N3 Fe1 N1 91.41(8) 2_655 3_665 ?
N3 Fe1 N1 80.68(8) 2_655 2_655 ?
N3 Fe1 N1 171.19(8) 3_665 2_655 ?
N3 Fe1 N1 80.68(8) . . ?
N3 Fe1 N1 91.41(8) 3_665 . ?
N3 Fe1 N1 91.40(8) . 2_655 ?
N3 Fe1 N1 80.68(8) 3_665 3_665 ?
N3 Fe1 N1 171.19(8) 2_655 . ?
N3 Fe1 N3 90.75(8) 2_655 . ?
N3 Fe1 N3 90.75(8) 3_665 2_655 ?
N3 Fe1 N3 90.76(8) 3_665 . ?
C1 N1 Fe1 129.03(17) . . ?
C1 N1 C4 115.9(2) . . ?
C4 N1 Fe1 114.73(15) . . ?
C4 N2 C3 115.9(2) . . ?
N4 N3 Fe1 133.94(15) . . ?
C5 N3 Fe1 115.82(15) . . ?
C5 N3 N4 109.53(19) . . ?
C6 N4 N3 105.33(18) . . ?
C5 N5 C6 104.11(19) . . ?
C5 N5 C11 128.0(2) . . ?
C6 N5 C11 127.5(2) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
N2 C3 C2 121.8(2) . . ?
N2 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
N1 C4 C5 110.98(19) . . ?
N2 C4 N1 127.0(2) . . ?
N2 C4 C5 122.0(2) . . ?
N3 C5 N5 109.6(2) . . ?
N3 C5 C4 116.9(2) . . ?
N5 C5 C4 133.5(2) . . ?
N4 C6 N5 111.46(19) . . ?
N4 C6 C7 124.2(2) . . ?
N5 C6 C7 124.3(2) . . ?
C8 C7 C6 118.7(2) . . ?
C9 C7 C6 121.3(2) . . ?
C9 C7 C8 120.0(2) . . ?
C7 C8 C7 120.0(3) . 4_665 ?
C7 C8 H8 120.0 . . ?
C7 C8 H8 120.0 4_665 . ?
C7 C9 H9 120.4 . . ?
C10 C9 C7 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C9 121.4(4) . 4_665 ?
C9 C10 H10 119.3 4_665 . ?
C9 C10 H10 119.3 . . ?
N5 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
N5 C11 C12 111.8(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12 109.0 . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 H12 109.0 . . ?
C14 C12 C11 111.3(2) . . ?
C14 C12 H12 109.0 . . ?
C14 C12 C13 111.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 179.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 B1 F2 109.2(2) . 3_665 ?
F1 B1 F2 109.2(2) . 2_655 ?
F1 B1 F2 109.2(2) . . ?
F2 B1 F2 109.8(2) 3_665 2_655 ?
F2 B1 F2 109.8(2) 3_665 . ?
F2 B1 F2 109.8(2) . 2_655 ?
F3 B2 F3 111.9(2) 2_765 3_675 ?
F3 B2 F3 111.9(2) . 3_675 ?
F3 B2 F3 111.9(2) . 2_765 ?
F4 B2 F3 106.9(2) . 3_675 ?
F4 B2 F3 106.9(2) . . ?
F4 B2 F3 106.9(2) . 2_765 ?

# end Validation Reply Form
_olex2_submission_original_sample_id SS62_100K
_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.812

# start Validation Reply Form
_vrf_PLAT213_ss62_l4_fe          
;
PROBLEM: Atom C10 has ADP max/min Ratio ..... 4.6 prolat
RESPONSE: larger ellipsoids than ideal for C9 and C10 in the bridging phenyl 
ring, but this is the best way to model this slight disorder.
;
####################################################################### 
# 
# 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_ss89
_database_code_depnum_ccdc_archive 'CCDC 1913953'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'tetranuclear [Fe(II)4L6]8+ tetrahedral cage'
_chemical_name_systematic        SS89
_chemical_formula_moiety         'C156 H168 Fe4 N60, 8(B F4)'
_chemical_formula_sum            'C156 H168 B8 F32 Fe4 N60'
_chemical_formula_weight         3801.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHNBFO
_chemical_oxdiff_usercomment     L797
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   24.4140(10)
_cell_length_b                   40.903(3)
_cell_length_c                   42.307(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42248(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5491
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      70.5440
_cell_measurement_theta_min      3.6580
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             15648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.657
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -19.00   1.00   10.00    --  -42.04 -38.00-120.00   49
  2  ω    -87.00 -36.00   1.00   10.00    --  -42.04 -77.00  60.00   51
  3  ω     48.00  97.00   1.00   10.00    --   42.04-125.00-180.00   49
  4  ω    108.00 157.00   1.00   40.00    --  112.00  30.00 -60.00   49
  5  ω     99.00 138.00   1.00   40.00    --  112.00 125.00 120.00   39
  6  ω    151.00 177.00   1.00   40.00    --  112.00 125.00 120.00   26
  7  ω     96.00 165.00   1.00   40.00    --  112.00 125.00 -90.00   69
  8  ω     53.00  94.00   1.00   40.00    --  112.00-125.00 -90.00   41
  9  ω     37.00 109.00   1.00   40.00    --  112.00 -95.00  60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583065000
_diffrn_orient_matrix_UB_12      -0.0131471000
_diffrn_orient_matrix_UB_13      0.0108160000
_diffrn_orient_matrix_UB_21      -0.0186912000
_diffrn_orient_matrix_UB_22      0.0353161000
_diffrn_orient_matrix_UB_23      0.0064480000
_diffrn_orient_matrix_UB_31      -0.0294261000
_diffrn_orient_matrix_UB_32      0.0034720000
_diffrn_orient_matrix_UB_33      -0.0254459000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6809
_reflns_number_total             10954
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.522
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10954
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.043
_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)+(0.1828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.2999
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C32, C33B, C33C, C34B, C34C, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H32C)=Sof(H32D)=Sof(C33C)=Sof(H33C)=Sof(C34C)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H32A)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20), C33B(H33B), C33C(H33C)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B), C32(H32A,H32B), C32(H32C,H32D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C34B(H34A,H34B,H34C), C34C(H34D,H34E,H34F), C35(H35A,H35B,H35C), C35(H35D,H35E,
 H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56713(3) 0.48767(2) 0.26123(2) 0.0445(2) Uani 1 1 d . . . . .
N1 N 0.61233(14) 0.52232(9) 0.28165(10) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.65044(16) 0.53583(9) 0.33190(10) 0.0502(9) Uani 1 1 d . . . . .
N3 N 0.59428(17) 0.46348(9) 0.29668(11) 0.0507(9) Uani 1 1 d . . . . .
N4 N 0.58848(19) 0.43226(9) 0.30804(11) 0.0558(10) Uani 1 1 d . . . . .
N5 N 0.6259(2) 0.46336(10) 0.34522(10) 0.0555(10) Uani 1 1 d . . . . .
N6 N 0.62471(16) 0.47007(9) 0.23245(10) 0.0487(8) Uani 1 1 d . . . . .
N7 N 0.64351(18) 0.42347(12) 0.20005(11) 0.0590(10) Uani 1 1 d . . . . .
N8 N 0.52728(16) 0.45109(10) 0.24354(10) 0.0502(9) Uani 1 1 d . . . . .
N9 N 0.47573(16) 0.43935(10) 0.24760(10) 0.0498(9) Uani 1 1 d . . . . .
N10 N 0.52202(16) 0.40790(9) 0.21427(10) 0.0482(8) Uani 1 1 d . . . . .
N11 N 0.53228(16) 0.51762(11) 0.23072(10) 0.0521(9) Uani 1 1 d . . . . .
N12 N 0.4523(2) 0.54999(13) 0.22402(12) 0.0663(12) Uani 1 1 d . . . . .
N13 N 0.50516(16) 0.50072(9) 0.28618(10) 0.0494(8) Uani 1 1 d . . . . .
N14 N 0.48781(18) 0.49397(9) 0.31549(11) 0.0549(10) Uani 1 1 d . . . . .
N15 N 0.42882(16) 0.52655(10) 0.29299(12) 0.0577(11) Uani 1 1 d . . . . .
C1 C 0.62286(18) 0.55248(11) 0.27080(12) 0.0476(10) Uani 1 1 d . . . . .
H1 H 0.613721 0.558187 0.249686 0.057 Uiso 1 1 calc R . . . .
C2 C 0.64744(18) 0.57553(11) 0.29081(13) 0.0506(10) Uani 1 1 d . . . . .
H2 H 0.655604 0.596932 0.283467 0.061 Uiso 1 1 calc R . . . .
C3 C 0.65935(19) 0.56649(11) 0.32104(14) 0.0529(11) Uani 1 1 d . . . . .
H3 H 0.674451 0.582289 0.334999 0.064 Uiso 1 1 calc R . . . .
C4 C 0.62721(18) 0.51555(10) 0.31111(11) 0.0444(9) Uani 1 1 d . . . . .
C5 C 0.6168(2) 0.48163(11) 0.31888(12) 0.0513(10) Uani 1 1 d . . . . .
C6 C 0.6415(3) 0.47450(14) 0.37582(14) 0.0715(16) Uani 1 1 d . . . . .
H6A H 0.675300 0.487696 0.373992 0.086 Uiso 1 1 calc R . . . .
H6B H 0.649715 0.455367 0.389337 0.086 Uiso 1 1 calc R . . . .
C7 C 0.5967(3) 0.49520(17) 0.39174(16) 0.0795(18) Uani 1 1 d . . . . .
H7 H 0.587137 0.513487 0.377069 0.095 Uiso 1 1 calc R . . . .
C8 C 0.6186(4) 0.5098(2) 0.42138(19) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.618998 0.493240 0.438102 0.143 Uiso 1 1 calc GR . . . .
H8B H 0.595256 0.528131 0.427844 0.143 Uiso 1 1 calc GR . . . .
H8C H 0.655963 0.517727 0.417722 0.143 Uiso 1 1 calc GR . . . .
C9 C 0.5457(5) 0.4762(2) 0.3981(2) 0.115(3) Uani 1 1 d . . . . .
H9A H 0.533678 0.465307 0.378707 0.172 Uiso 1 1 calc GR . . . .
H9B H 0.516853 0.491073 0.405466 0.172 Uiso 1 1 calc GR . . . .
H9C H 0.552930 0.459761 0.414466 0.172 Uiso 1 1 calc GR . . . .
C10 C 0.6069(3) 0.43273(11) 0.33666(14) 0.0604(13) Uani 1 1 d . . . . .
C11 C 0.6095(3) 0.40352(12) 0.35747(15) 0.0669(15) Uani 1 1 d . . . . .
C12 C 0.5587(4) 0.38951(17) 0.3663(3) 0.111(3) Uani 1 1 d . . . . .
H12 H 0.525209 0.399664 0.360417 0.133 Uiso 1 1 calc R . . . .
C13 C 0.6579(3) 0.38940(11) 0.36605(13) 0.0604(13) Uani 1 1 d . . . . .
H13 H 0.691603 0.399103 0.359879 0.072 Uiso 1 1 calc R . . . .
C14 C 0.6760(2) 0.48043(15) 0.22814(14) 0.0588(12) Uani 1 1 d . . . . .
H14 H 0.687963 0.499996 0.238089 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7119(2) 0.46303(16) 0.20937(16) 0.0685(15) Uani 1 1 d . . . . .
H15 H 0.747884 0.470907 0.205552 0.082 Uiso 1 1 calc R . . . .
C16 C 0.6946(2) 0.43418(17) 0.19637(16) 0.0696(15) Uani 1 1 d . . . . .
H16 H 0.719686 0.421463 0.184411 0.084 Uiso 1 1 calc R . . . .
C17 C 0.61094(19) 0.44190(12) 0.21758(12) 0.0498(10) Uani 1 1 d . . . . .
C18 C 0.55451(19) 0.43293(11) 0.22414(12) 0.0495(10) Uani 1 1 d . . . . .
C19 C 0.5363(2) 0.38348(14) 0.19021(16) 0.0662(14) Uani 1 1 d . . . . .
H19A H 0.507824 0.366278 0.189397 0.079 Uiso 1 1 calc R . . . .
H19B H 0.571682 0.373038 0.195619 0.079 Uiso 1 1 calc R . . . .
C20 C 0.5409(4) 0.4014(2) 0.1563(2) 0.100(2) Uani 1 1 d . . . . .
H20 H 0.569856 0.418615 0.158127 0.120 Uiso 1 1 calc R . . . .
C21 C 0.5606(8) 0.3770(4) 0.1345(3) 0.182(7) Uani 1 1 d . . . . .
H21A H 0.600668 0.376436 0.135096 0.273 Uiso 1 1 calc GR . . . .
H21B H 0.548331 0.382474 0.113082 0.273 Uiso 1 1 calc GR . . . .
H21C H 0.546016 0.355573 0.140516 0.273 Uiso 1 1 calc GR . . . .
C22 C 0.4944(6) 0.4163(3) 0.1460(2) 0.136(4) Uani 1 1 d . . . . .
H22A H 0.463123 0.401612 0.149131 0.203 Uiso 1 1 calc GR . . . .
H22B H 0.498010 0.421376 0.123432 0.203 Uiso 1 1 calc GR . . . .
H22C H 0.488555 0.436518 0.157882 0.203 Uiso 1 1 calc GR . . . .
C23 C 0.47255(18) 0.41313(11) 0.22943(12) 0.0475(10) Uani 1 1 d . . . . .
C24 C 0.42355(19) 0.39303(11) 0.22792(13) 0.0507(10) Uani 1 1 d . . . . .
C25 C 0.3734(2) 0.40878(11) 0.22782(14) 0.0553(11) Uani 1 1 d . . . . .
H25 H 0.372081 0.431989 0.227568 0.066 Uiso 1 1 calc R . . . .
C26 C 0.3249(2) 0.39086(11) 0.22808(14) 0.0547(11) Uani 1 1 d . . . . .
H26 H 0.290662 0.401895 0.228381 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5482(2) 0.52478(15) 0.20133(13) 0.0619(13) Uani 1 1 d . . . . .
H27 H 0.580885 0.515488 0.193134 0.074 Uiso 1 1 calc R . . . .
C28 C 0.5174(3) 0.5456(2) 0.18273(15) 0.0796(18) Uani 1 1 d . . . . .
H28 H 0.529325 0.551924 0.162247 0.096 Uiso 1 1 calc R . . . .
C29 C 0.4688(3) 0.55684(17) 0.19501(15) 0.0748(17) Uani 1 1 d . . . . .
H29 H 0.446054 0.570111 0.182070 0.090 Uiso 1 1 calc R . . . .
C30 C 0.4834(2) 0.53085(12) 0.24067(12) 0.0534(11) Uani 1 1 d . . . . .
C31 C 0.47072(19) 0.52048(12) 0.27234(13) 0.0512(10) Uani 1 1 d . . . . .
C32 C 0.3770(2) 0.54320(17) 0.28507(19) 0.0745(16) Uani 1 1 d . U . . .
H32A H 0.378237 0.551464 0.263084 0.089 Uiso 0.593(13) 1 calc R . P A 1
H32B H 0.371035 0.561972 0.299433 0.089 Uiso 0.593(13) 1 calc R . P A 1
H32C H 0.385216 0.565786 0.278125 0.089 Uiso 0.407(13) 1 calc R . P A 2
H32D H 0.354099 0.544612 0.304338 0.089 Uiso 0.407(13) 1 calc R . P A 2
C33B C 0.3289(4) 0.5175(3) 0.2888(4) 0.076(3) Uani 0.593(13) 1 d . U P A 1
H33B H 0.328339 0.510386 0.311458 0.091 Uiso 0.593(13) 1 calc R . P A 1
C33C C 0.3416(6) 0.5245(5) 0.2569(5) 0.086(4) Uani 0.407(13) 1 d . U P A 2
H33C H 0.363579 0.524447 0.237002 0.103 Uiso 0.407(13) 1 calc R . P A 2
C34B C 0.2763(4) 0.5363(4) 0.2828(3) 0.084(4) Uani 0.593(13) 1 d . U P A 1
H34A H 0.258555 0.541388 0.302946 0.127 Uiso 0.593(13) 1 calc GR . P A 1
H34B H 0.251613 0.523029 0.269782 0.127 Uiso 0.593(13) 1 calc GR . P A 1
H34C H 0.284850 0.556698 0.271616 0.127 Uiso 0.593(13) 1 calc GR . P A 1
C34C C 0.2900(7) 0.5432(6) 0.2516(5) 0.099(6) Uani 0.407(13) 1 d . U P A 2
H34D H 0.270563 0.545894 0.271671 0.148 Uiso 0.407(13) 1 calc GR . P A 2
H34E H 0.266629 0.531273 0.236658 0.148 Uiso 0.407(13) 1 calc GR . P A 2
H34F H 0.298805 0.564759 0.242817 0.148 Uiso 0.407(13) 1 calc GR . P A 2
C35 C 0.3366(4) 0.4883(2) 0.2696(3) 0.121(3) Uani 1 1 d . U . . .
H35A H 0.339826 0.494579 0.247319 0.182 Uiso 0.593(13) 1 calc GR . P A 1
H35B H 0.305138 0.473695 0.272268 0.182 Uiso 0.593(13) 1 calc GR . P A 1
H35C H 0.370083 0.477019 0.276263 0.182 Uiso 0.593(13) 1 calc GR . P A 1
H35D H 0.313043 0.487957 0.288345 0.182 Uiso 0.407(13) 1 calc GR . P A 2
H35E H 0.373063 0.480095 0.275175 0.182 Uiso 0.407(13) 1 calc GR . P A 2
H35F H 0.320652 0.474404 0.253133 0.182 Uiso 0.407(13) 1 calc GR . P A 2
C36 C 0.4421(2) 0.50995(12) 0.31948(14) 0.0563(12) Uani 1 1 d . . . . .
C37 C 0.4068(2) 0.51031(12) 0.34783(15) 0.0619(14) Uani 1 1 d . . . . .
C38 C 0.3914(3) 0.48061(14) 0.3618(2) 0.091(3) Uani 1 1 d . . . . .
H38 H 0.403764 0.460514 0.353104 0.109 Uiso 1 1 calc R . . . .
C39 C 0.3911(2) 0.53964(13) 0.36150(15) 0.0607(13) Uani 1 1 d . . . . .
H39 H 0.402514 0.559758 0.352393 0.073 Uiso 1 1 calc R . . . .
F1 F 0.72960(14) 0.68376(8) 0.32268(10) 0.0732(9) Uani 1 1 d . . . . .
F2 F 0.71992(17) 0.62861(8) 0.32037(11) 0.0848(11) Uani 1 1 d . . . . .
F3 F 0.80351(15) 0.65127(8) 0.31196(14) 0.0924(13) Uani 1 1 d . . . . .
F4 F 0.7371(2) 0.65760(12) 0.27603(11) 0.1038(15) Uani 1 1 d . . . . .
B1 B 0.7471(3) 0.65507(14) 0.3080(2) 0.0694(18) Uani 1 1 d . . . . .
F5 F 0.7426(4) 0.5412(5) 0.1590(2) 0.273(8) Uani 1 1 d . . . . .
F6 F 0.7471(5) 0.5843(3) 0.1867(3) 0.249(6) Uani 1 1 d . . . . .
F7 F 0.6802(2) 0.54850(14) 0.19644(15) 0.1165(17) Uani 1 1 d . . . . .
F8 F 0.7678(2) 0.5335(2) 0.20799(17) 0.142(2) Uani 1 1 d . . . . .
B2 B 0.7326(8) 0.5512(4) 0.1872(4) 0.147(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.993(4) . ?
Fe1 N3 1.915(4) . ?
Fe1 N6 1.994(4) . ?
Fe1 N8 1.935(4) . ?
Fe1 N11 1.973(4) . ?
Fe1 N13 1.920(4) . ?
N1 C1 1.341(6) . ?
N1 C4 1.327(6) . ?
N2 C3 1.353(6) . ?
N2 C4 1.336(6) . ?
N3 N4 1.372(5) . ?
N3 C5 1.317(7) . ?
N4 C10 1.291(8) . ?
N5 C5 1.360(6) . ?
N5 C6 1.424(8) . ?
N5 C10 1.384(7) . ?
N6 C14 1.335(6) . ?
N6 C17 1.355(6) . ?
N7 C16 1.330(7) . ?
N7 C17 1.323(6) . ?
N8 N9 1.358(5) . ?
N8 C18 1.291(6) . ?
N9 C23 1.322(6) . ?
N10 C18 1.361(6) . ?
N10 C19 1.468(7) . ?
N10 C23 1.384(6) . ?
N11 C27 1.335(7) . ?
N11 C30 1.376(6) . ?
N12 C29 1.322(9) . ?
N12 C30 1.299(7) . ?
N13 N14 1.339(6) . ?
N13 C31 1.305(6) . ?
N14 C36 1.305(7) . ?
N15 C31 1.368(7) . ?
N15 C32 1.476(7) . ?
N15 C36 1.350(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.448(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.537(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.489(11) . ?
C7 C9 1.494(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.486(7) . ?
C11 C12 1.416(10) . ?
C11 C13 1.364(9) . ?
C12 C12 1.398(13) 4 ?
C12 H12 0.9500 . ?
C13 C13 1.400(9) 4 ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.452(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.615(12) . ?
C20 H20 1.0000 . ?
C20 C21 1.441(15) . ?
C20 C22 1.360(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.453(6) . ?
C24 C25 1.383(7) . ?
C24 C26 1.387(7) 2 ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.439(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33B 1.585(12) . ?
C32 C33C 1.66(2) . ?
C33B H33B 1.0000 . ?
C33B C34B 1.519(14) . ?
C33B C35 1.457(15) . ?
C33C H33C 1.0000 . ?
C33C C34C 1.49(2) . ?
C33C C35 1.58(2) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C34C H34D 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 C37 1.476(7) . ?
C37 C38 1.403(8) . ?
C37 C39 1.386(7) . ?
C38 C38 1.373(13) 3 ?
C38 H38 0.9500 . ?
C39 C39 1.388(11) 3 ?
C39 H39 0.9500 . ?
F1 B1 1.394(7) . ?
F2 B1 1.372(8) . ?
F3 B1 1.395(8) . ?
F4 B1 1.380(10) . ?
F5 B2 1.28(2) . ?
F6 B2 1.40(2) . ?
F7 B2 1.343(18) . ?
F8 B2 1.43(2) . ?

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
N1 Fe1 N6 97.53(16) . . ?
N3 Fe1 N1 80.58(17) . . ?
N3 Fe1 N6 92.73(17) . . ?
N3 Fe1 N8 94.44(18) . . ?
N3 Fe1 N11 169.32(17) . . ?
N3 Fe1 N13 89.20(17) . . ?
N8 Fe1 N1 174.67(17) . . ?
N8 Fe1 N6 80.74(17) . . ?
N8 Fe1 N11 90.59(18) . . ?
N11 Fe1 N1 94.64(17) . . ?
N11 Fe1 N6 97.38(17) . . ?
N13 Fe1 N1 90.03(16) . . ?
N13 Fe1 N6 172.41(17) . . ?
N13 Fe1 N8 91.80(17) . . ?
N13 Fe1 N11 81.22(18) . . ?
C1 N1 Fe1 127.7(3) . . ?
C4 N1 Fe1 114.2(3) . . ?
C4 N1 C1 117.4(4) . . ?
C4 N2 C3 114.8(4) . . ?
N4 N3 Fe1 136.0(4) . . ?
C5 N3 Fe1 114.3(3) . . ?
C5 N3 N4 108.5(4) . . ?
C10 N4 N3 106.2(4) . . ?
C5 N5 C6 127.8(4) . . ?
C5 N5 C10 103.2(4) . . ?
C10 N5 C6 128.1(5) . . ?
C14 N6 Fe1 129.1(4) . . ?
C14 N6 C17 116.1(4) . . ?
C17 N6 Fe1 114.6(3) . . ?
C17 N7 C16 116.2(5) . . ?
N9 N8 Fe1 133.7(3) . . ?
C18 N8 Fe1 115.6(3) . . ?
C18 N8 N9 110.7(4) . . ?
C23 N9 N8 105.6(4) . . ?
C18 N10 C19 125.9(4) . . ?
C18 N10 C23 104.5(4) . . ?
C23 N10 C19 129.3(4) . . ?
C27 N11 Fe1 128.4(4) . . ?
C27 N11 C30 116.8(5) . . ?
C30 N11 Fe1 114.7(3) . . ?
C30 N12 C29 116.9(5) . . ?
N14 N13 Fe1 134.5(3) . . ?
C31 N13 Fe1 115.7(3) . . ?
C31 N13 N14 109.8(4) . . ?
C36 N14 N13 106.7(4) . . ?
C31 N15 C32 125.5(5) . . ?
C36 N15 C31 105.1(4) . . ?
C36 N15 C32 128.8(5) . . ?
N1 C1 H1 120.2 . . ?
N1 C1 C2 119.6(5) . . ?
C2 C1 H1 120.2 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
N2 C3 C2 122.4(5) . . ?
N2 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N1 C4 N2 127.2(4) . . ?
N1 C4 C5 111.4(4) . . ?
N2 C4 C5 121.3(4) . . ?
N3 C5 N5 110.0(4) . . ?
N3 C5 C4 116.8(4) . . ?
N5 C5 C4 133.1(5) . . ?
N5 C6 H6A 109.1 . . ?
N5 C6 H6B 109.1 . . ?
N5 C6 C7 112.6(6) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7 107.8 . . ?
C8 C7 C6 109.6(7) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 110.8(7) . . ?
C9 C7 C6 112.7(6) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 N5 112.0(4) . . ?
N4 C10 C11 124.0(5) . . ?
N5 C10 C11 123.9(5) . . ?
C12 C11 C10 116.3(6) . . ?
C13 C11 C10 122.4(6) . . ?
C13 C11 C12 121.2(5) . . ?
C11 C12 H12 120.6 . . ?
C12 C12 C11 118.8(4) 4 . ?
C12 C12 H12 120.6 4 . ?
C11 C13 C13 120.0(3) . 4 ?
C11 C13 H13 120.0 . . ?
C13 C13 H13 120.0 4 . ?
N6 C14 H14 119.7 . . ?
N6 C14 C15 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.7 . . ?
N7 C16 C15 121.8(5) . . ?
N7 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N6 C17 C18 111.2(4) . . ?
N7 C17 N6 126.6(4) . . ?
N7 C17 C18 122.2(5) . . ?
N8 C18 N10 109.1(4) . . ?
N8 C18 C17 117.7(4) . . ?
N10 C18 C17 133.2(4) . . ?
N10 C19 H19A 109.9 . . ?
N10 C19 H19B 109.9 . . ?
N10 C19 C20 108.8(5) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C19 C20 H20 107.5 . . ?
C21 C20 C19 106.1(9) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 C19 115.5(8) . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 112.4(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 N10 110.1(4) . . ?
N9 C23 C24 122.2(4) . . ?
N10 C23 C24 127.6(4) . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 C26 119.3(4) . 2 ?
C26 C24 C23 122.9(4) 2 . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C26 C25 120.2(4) 2 . ?
C24 C26 H26 119.9 2 . ?
C25 C26 H26 119.9 . . ?
N11 C27 H27 119.8 . . ?
N11 C27 C28 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 121.3 . . ?
C29 C28 C27 117.4(6) . . ?
C29 C28 H28 121.3 . . ?
N12 C29 C28 122.9(5) . . ?
N12 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
N11 C30 C31 110.8(4) . . ?
N12 C30 N11 125.3(5) . . ?
N12 C30 C31 123.8(5) . . ?
N13 C31 N15 107.9(5) . . ?
N13 C31 C30 117.5(4) . . ?
N15 C31 C30 134.6(5) . . ?
N15 C32 H32A 110.1 . . ?
N15 C32 H32B 110.1 . . ?
N15 C32 H32C 108.9 . . ?
N15 C32 H32D 108.9 . . ?
N15 C32 C33B 107.8(6) . . ?
N15 C32 C33C 113.4(7) . . ?
H32A C32 H32B 108.5 . . ?
H32C C32 H32D 107.7 . . ?
C33B C32 H32A 110.1 . . ?
C33B C32 H32B 110.1 . . ?
C33C C32 H32C 108.9 . . ?
C33C C32 H32D 108.9 . . ?
C32 C33B H33B 107.4 . . ?
C34B C33B C32 105.8(9) . . ?
C34B C33B H33B 107.4 . . ?
C35 C33B C32 113.0(9) . . ?
C35 C33B H33B 107.4 . . ?
C35 C33B C34B 115.5(11) . . ?
C32 C33C H33C 109.0 . . ?
C34C C33C C32 108.2(14) . . ?
C34C C33C H33C 109.0 . . ?
C34C C33C C35 117.9(16) . . ?
C35 C33C C32 103.3(12) . . ?
C35 C33C H33C 109.0 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34E 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
C33B C35 H35A 109.5 . . ?
C33B C35 H35B 109.5 . . ?
C33B C35 H35C 109.5 . . ?
C33C C35 H35D 109.5 . . ?
C33C C35 H35E 109.5 . . ?
C33C C35 H35F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
N14 C36 N15 110.5(5) . . ?
N14 C36 C37 127.5(5) . . ?
N15 C36 C37 122.0(5) . . ?
C38 C37 C36 119.4(5) . . ?
C39 C37 C36 120.6(5) . . ?
C39 C37 C38 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C38 C38 C37 120.0(3) 3 . ?
C38 C38 H38 120.0 3 . ?
C37 C39 C39 120.0(3) . 3 ?
C37 C39 H39 120.0 . . ?
C39 C39 H39 120.0 3 . ?
F1 B1 F3 110.1(5) . . ?
F2 B1 F1 110.3(6) . . ?
F2 B1 F3 110.2(6) . . ?
F2 B1 F4 110.2(6) . . ?
F4 B1 F1 108.5(6) . . ?
F4 B1 F3 107.5(6) . . ?
F5 B2 F6 104.2(13) . . ?
F5 B2 F7 115.2(18) . . ?
F5 B2 F8 107.3(15) . . ?
F6 B2 F8 110.4(17) . . ?
F7 B2 F6 108.9(15) . . ?
F7 B2 F8 110.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 168.8(3) . . . . ?
Fe1 N1 C4 N2 -169.6(4) . . . . ?
Fe1 N1 C4 C5 12.3(5) . . . . ?
Fe1 N3 N4 C10 -165.7(4) . . . . ?
Fe1 N3 C5 N5 169.2(3) . . . . ?
Fe1 N3 C5 C4 -11.3(6) . . . . ?
Fe1 N6 C14 C15 173.4(5) . . . . ?
Fe1 N6 C17 N7 -172.3(4) . . . . ?
Fe1 N6 C17 C18 5.5(5) . . . . ?
Fe1 N8 N9 C23 -178.7(4) . . . . ?
Fe1 N8 C18 N10 178.5(3) . . . . ?
Fe1 N8 C18 C17 -0.5(6) . . . . ?
Fe1 N11 C27 C28 177.6(5) . . . . ?
Fe1 N11 C30 N12 -176.9(4) . . . . ?
Fe1 N11 C30 C31 2.8(5) . . . . ?
Fe1 N13 N14 C36 -179.5(4) . . . . ?
Fe1 N13 C31 N15 178.5(3) . . . . ?
Fe1 N13 C31 C30 -1.5(6) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
N1 C4 C5 N3 -0.9(6) . . . . ?
N1 C4 C5 N5 178.4(5) . . . . ?
N2 C4 C5 N3 -179.2(4) . . . . ?
N2 C4 C5 N5 0.1(8) . . . . ?
N3 N4 C10 N5 -0.8(6) . . . . ?
N3 N4 C10 C11 -178.3(6) . . . . ?
N4 N3 C5 N5 -0.6(6) . . . . ?
N4 N3 C5 C4 178.9(4) . . . . ?
N4 C10 C11 C12 -65.2(9) . . . . ?
N4 C10 C11 C13 110.5(8) . . . . ?
N5 C6 C7 C8 -172.0(6) . . . . ?
N5 C6 C7 C9 64.0(8) . . . . ?
N5 C10 C11 C12 117.5(8) . . . . ?
N5 C10 C11 C13 -66.8(8) . . . . ?
N6 C14 C15 C16 -2.8(10) . . . . ?
N6 C17 C18 N8 -3.4(7) . . . . ?
N6 C17 C18 N10 178.0(5) . . . . ?
N7 C17 C18 N8 174.5(5) . . . . ?
N7 C17 C18 N10 -4.1(9) . . . . ?
N8 N9 C23 N10 0.9(5) . . . . ?
N8 N9 C23 C24 178.4(5) . . . . ?
N9 N8 C18 N10 -0.1(6) . . . . ?
N9 N8 C18 C17 -179.1(4) . . . . ?
N9 C23 C24 C25 40.2(8) . . . . ?
N9 C23 C24 C26 -136.7(6) . . . 2 ?
N10 C19 C20 C21 174.1(10) . . . . ?
N10 C19 C20 C22 -60.7(10) . . . . ?
N10 C23 C24 C25 -142.8(5) . . . . ?
N10 C23 C24 C26 40.3(9) . . . 2 ?
N11 C27 C28 C29 -3.8(11) . . . . ?
N11 C30 C31 N13 -0.9(6) . . . . ?
N11 C30 C31 N15 179.1(5) . . . . ?
N12 C30 C31 N13 178.8(5) . . . . ?
N12 C30 C31 N15 -1.2(9) . . . . ?
N13 N14 C36 N15 1.1(6) . . . . ?
N13 N14 C36 C37 179.5(5) . . . . ?
N14 N13 C31 N15 -1.0(5) . . . . ?
N14 N13 C31 C30 179.0(4) . . . . ?
N14 C36 C37 C38 -49.5(10) . . . . ?
N14 C36 C37 C39 127.3(7) . . . . ?
N15 C32 C33B C34B 176.1(9) . . . . ?
N15 C32 C33B C35 -56.6(12) . . . . ?
N15 C32 C33C C34C 178.9(14) . . . . ?
N15 C32 C33C C35 53.2(12) . . . . ?
N15 C36 C37 C38 128.7(7) . . . . ?
N15 C36 C37 C39 -54.5(9) . . . . ?
C1 N1 C4 N2 2.1(7) . . . . ?
C1 N1 C4 C5 -176.1(4) . . . . ?
C1 C2 C3 N2 2.9(7) . . . . ?
C3 N2 C4 N1 -0.1(7) . . . . ?
C3 N2 C4 C5 177.9(4) . . . . ?
C4 N1 C1 C2 -1.6(6) . . . . ?
C4 N2 C3 C2 -2.4(7) . . . . ?
C5 N3 N4 C10 0.8(6) . . . . ?
C5 N5 C6 C7 66.1(8) . . . . ?
C5 N5 C10 N4 0.4(7) . . . . ?
C5 N5 C10 C11 178.0(6) . . . . ?
C6 N5 C5 N3 -169.5(6) . . . . ?
C6 N5 C5 C4 11.2(10) . . . . ?
C6 N5 C10 N4 170.0(6) . . . . ?
C6 N5 C10 C11 -12.4(10) . . . . ?
C10 N5 C5 N3 0.1(6) . . . . ?
C10 N5 C5 C4 -179.2(5) . . . . ?
C10 N5 C6 C7 -101.0(7) . . . . ?
C10 C11 C12 C12 174.9(12) . . . 4 ?
C10 C11 C13 C13 -175.7(6) . . . 4 ?
C12 C11 C13 C13 -0.2(12) . . . 4 ?
C13 C11 C12 C12 -0.8(18) . . . 4 ?
C14 N6 C17 N7 1.8(8) . . . . ?
C14 N6 C17 C18 179.6(5) . . . . ?
C14 C15 C16 N7 3.5(11) . . . . ?
C16 N7 C17 N6 -1.2(8) . . . . ?
C16 N7 C17 C18 -178.8(5) . . . . ?
C17 N6 C14 C15 0.3(8) . . . . ?
C17 N7 C16 C15 -1.6(9) . . . . ?
C18 N8 N9 C23 -0.5(6) . . . . ?
C18 N10 C19 C20 -67.0(7) . . . . ?
C18 N10 C23 N9 -1.0(5) . . . . ?
C18 N10 C23 C24 -178.3(5) . . . . ?
C19 N10 C18 N8 174.8(5) . . . . ?
C19 N10 C18 C17 -6.5(9) . . . . ?
C19 N10 C23 N9 -174.8(5) . . . . ?
C19 N10 C23 C24 7.9(9) . . . . ?
C23 N10 C18 N8 0.6(6) . . . . ?
C23 N10 C18 C17 179.4(5) . . . . ?
C23 N10 C19 C20 105.6(7) . . . . ?
C23 C24 C25 C26 -176.6(5) . . . . ?
C24 C25 C26 C24 -1.1(8) . . . 2 ?
C26 C24 C25 C26 0.4(8) 2 . . . ?
C27 N11 C30 N12 -1.2(8) . . . . ?
C27 N11 C30 C31 178.5(5) . . . . ?
C27 C28 C29 N12 3.7(12) . . . . ?
C29 N12 C30 N11 1.0(9) . . . . ?
C29 N12 C30 C31 -178.6(6) . . . . ?
C30 N11 C27 C28 2.5(8) . . . . ?
C30 N12 C29 C28 -2.3(11) . . . . ?
C31 N13 N14 C36 0.0(5) . . . . ?
C31 N15 C32 C33B 114.4(8) . . . . ?
C31 N15 C32 C33C 59.2(11) . . . . ?
C31 N15 C36 N14 -1.7(6) . . . . ?
C31 N15 C36 C37 179.8(5) . . . . ?
C32 N15 C31 N13 -169.4(5) . . . . ?
C32 N15 C31 C30 10.7(9) . . . . ?
C32 N15 C36 N14 168.9(5) . . . . ?
C32 N15 C36 C37 -9.6(8) . . . . ?
C36 N15 C31 N13 1.6(5) . . . . ?
C36 N15 C31 C30 -178.3(6) . . . . ?
C36 N15 C32 C33B -54.4(9) . . . . ?
C36 N15 C32 C33C -109.6(11) . . . . ?
C36 C37 C38 C38 -179.9(10) . . . 3 ?
C36 C37 C39 C39 -178.8(7) . . . 3 ?
C38 C37 C39 C39 -2.0(12) . . . 3 ?
C39 C37 C38 C38 3.3(16) . . . 3 ?

# end Validation Reply Form
_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 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_vrf_PLAT260_ss89                
;
PROBLEM: Large Average Ueq of Residue Including F5 0.185 Check
RESPONSE: The F in this BF4 moiety had larger thermal
parameters, indicative of some disorder, but this was best modelled by
accepting these larger values.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.125 0.125 0.125 440 125 ' '
2 0.375 -0.125 0.375 440 125 ' '
3 0.625 0.125 0.625 440 125 ' '
4 0.875 -0.125 0.875 440 125 ' '
5 0.625 0.125 0.359 95 15 ' '
6 0.125 0.125 0.391 95 14 ' '
7 0.125 0.125 0.859 95 15 ' '
8 0.625 0.125 0.891 95 14 ' '
9 0.625 0.125 0.125 688 190 ' '
10 0.125 0.125 0.625 688 190 ' '
11 0.875 0.375 0.375 440 125 ' '
12 0.375 0.375 0.875 440 125 ' '
13 0.875 0.375 0.109 95 15 ' '
14 0.375 0.375 0.141 95 14 ' '
15 0.375 0.375 0.609 95 15 ' '
16 0.875 0.375 0.641 95 14 ' '
17 0.375 0.375 0.375 688 190 ' '
18 0.875 0.375 0.875 688 190 ' '
19 0.625 0.625 0.125 440 125 ' '
20 0.125 0.625 0.625 440 125 ' '
21 0.125 0.625 0.359 95 15 ' '
22 0.625 0.625 0.391 95 14 ' '
23 0.625 0.625 0.859 95 15 ' '
24 0.125 0.625 0.891 95 14 ' '
25 0.125 0.625 0.125 688 190 ' '
26 0.625 0.625 0.625 688 190 ' '
27 0.375 0.875 0.109 95 15 ' '
28 0.875 0.875 0.141 95 14 ' '
29 0.875 0.875 0.609 95 15 ' '
30 0.375 0.875 0.641 95 14 ' '
31 0.875 0.875 0.375 688 190 ' '
32 0.375 0.875 0.875 688 190 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT413_ss89                
;
PROBLEM: Short Inter XH3 .. XHn H21A ..H21A . 1.46 Ang.
RESPONSE: This iBu group could not be satisfactorily modelled over
2 sites so was left as full occupancy, and with close contact.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeNO2 by vapour diffusion of Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ss231_l3
_database_code_depnum_ccdc_archive 'CCDC 1913952'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'dinuclear Fe(II)2L34+ helicate'
_chemical_name_systematic        SS231
_chemical_formula_moiety         '1(C78 H84 Fe2 N30), 6(C2 H3 N), 4(B1 F4)'
_chemical_formula_sum            'C90 H102 B4 F16 Fe2 N36'
_chemical_formula_weight         2146.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHNBF
_chemical_oxdiff_usercomment     L645
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.0744(5)
_cell_length_b                   14.0744(5)
_cell_length_c                   28.3720(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4867.2(4)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6160
_cell_measurement_theta_min      3.9390
_shelx_estimated_absorpt_T_max   0.248
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.852
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  71.00   1.00    5.00    --   43.71-125.00  30.00   37
  2  ω     41.00 122.00   1.00   20.00    --  111.00-125.00 150.00   81
  3  ω     75.00 101.00   1.00   20.00    --  111.00 -95.00 -30.00   26
  4  ω     49.00 108.00   1.00   20.00    --  111.00 -95.00-120.00   59
  5  ω     89.00 163.00   1.00   20.00    --  111.00  45.00 -60.00   74
  6  ω    104.00 148.00   1.00   20.00    --  111.00  93.00 -30.00   44
  7  ω    100.00 148.00   1.00   20.00    --  111.00 125.00 150.00   48
  8  ω   -124.00 -45.00   1.00    5.00    --  -38.50   0.00 120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1136349000
_diffrn_orient_matrix_UB_12      -0.0118300000
_diffrn_orient_matrix_UB_13      -0.0085604000
_diffrn_orient_matrix_UB_21      0.0379046000
_diffrn_orient_matrix_UB_22      0.1104483000
_diffrn_orient_matrix_UB_23      0.0249516000
_diffrn_orient_matrix_UB_31      0.0402376000
_diffrn_orient_matrix_UB_32      0.0599784000
_diffrn_orient_matrix_UB_33      -0.0474620000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3149
_reflns_number_total             3397
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.419
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.098
_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)+(0.1291P)²+6.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{B2, F3, F4} sigma for 1-2: 0.0005, 1-3: 0.04
as
{B1, F1, F2}
3. Others
 Fixed Sof: C7B(0.66667) H7B(0.66667) C8B(0.66667) H8BA(0.66667) H8BB(0.66667)
 H8BC(0.66667) C9B(0.66667) H9BA(0.66667) H9BB(0.66667) H9BC(0.66667)
 C8A(0.33333) H8AA(0.33333) H8AB(0.33333) H8AC(0.33333) C7A(0.33333)
 H7A(0.33333) C9A(0.33333) H9AA(0.33333) H9AB(0.33333) H9AC(0.33333)
4.a Ternary CH refined with riding coordinates:
 C7B(H7B), C7A(H7A)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C14(H14)
4.c Idealised Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.333333 0.666667 0.56813(2) 0.0149(2) Uani 1 3 d S T P . .
N1 N 0.2614(2) 0.52259(19) 0.53382(8) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.2498(2) 0.3960(2) 0.47517(9) 0.0250(6) Uani 1 1 d . . . . .
N3 N 0.2070(2) 0.5858(2) 0.60731(8) 0.0176(5) Uani 1 1 d . . . . .
N4 N 0.1733(2) 0.6106(2) 0.64820(8) 0.0186(5) Uani 1 1 d . . . . .
N5 N 0.0717(2) 0.4321(2) 0.63391(8) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.2945(3) 0.4954(3) 0.49407(10) 0.0216(6) Uani 1 1 d . . . . .
H1 H 0.354206 0.551594 0.478401 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1659(3) 0.3152(3) 0.49866(12) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.133345 0.244319 0.486582 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1256(3) 0.3329(2) 0.54025(11) 0.0235(6) Uani 1 1 d . . . . .
H3 H 0.067990 0.275583 0.556411 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1747(2) 0.4393(2) 0.55668(10) 0.0188(6) Uani 1 1 d . . . . .
C5 C 0.1467(2) 0.4796(2) 0.59885(10) 0.0192(6) Uani 1 1 d . . . . .
C6 C -0.0021(3) 0.3143(3) 0.64346(12) 0.0309(7) Uani 1 1 d . . . . .
H6A H -0.026(4) 0.272(4) 0.6148(16) 0.037(11) Uiso 1 1 d . . . . .
H6B H -0.065(4) 0.305(4) 0.6570(16) 0.034(11) Uiso 1 1 d . . . . .
C7B C 0.0392(6) 0.2758(5) 0.6837(2) 0.0396(13) Uani 0.6667 1 d . . . A 2
H7B H 0.052573 0.323917 0.710893 0.047 Uiso 0.6667 1 calc R . . A 2
C8B C 0.1455(6) 0.2811(5) 0.6701(3) 0.0465(15) Uani 0.6667 1 d . . . A 2
H8BA H 0.133730 0.236445 0.642667 0.070 Uiso 0.6667 1 calc GR . . A 2
H8BB H 0.170449 0.254470 0.695622 0.070 Uiso 0.6667 1 calc GR . . A 2
H8BC H 0.199789 0.355642 0.663175 0.070 Uiso 0.6667 1 calc GR . . A 2
C9B C -0.0512(9) 0.1589(7) 0.6965(3) 0.060(2) Uani 0.6667 1 d . . . A 2
H9BA H -0.112448 0.161347 0.710020 0.090 Uiso 0.6667 1 calc GR . . A 2
H9BB H -0.023092 0.127903 0.718826 0.090 Uiso 0.6667 1 calc GR . . A 2
H9BC H -0.074499 0.114476 0.668544 0.090 Uiso 0.6667 1 calc GR . . A 2
C8A C 0.1481(12) 0.3214(12) 0.6986(4) 0.045(3) Uani 0.3333 1 d . . . A 1
H8AA H 0.205437 0.388257 0.685224 0.068 Uiso 0.3333 1 calc GR . . A 1
H8AB H 0.179023 0.279642 0.711382 0.068 Uiso 0.3333 1 calc GR . . A 1
H8AC H 0.112137 0.338295 0.723220 0.068 Uiso 0.3333 1 calc GR . . A 1
C7A C 0.0668(10) 0.2560(10) 0.6612(5) 0.035(2) Uani 0.3333 1 d . . . A 1
H7A H 0.105711 0.247761 0.634294 0.042 Uiso 0.3333 1 calc R . . A 1
C9A C -0.0173(14) 0.1428(18) 0.6792(10) 0.074(7) Uani 0.3333 1 d . . . A 1
H9AA H -0.049523 0.150112 0.707784 0.111 Uiso 0.3333 1 calc GR . . A 1
H9AB H 0.018093 0.100797 0.685224 0.111 Uiso 0.3333 1 calc GR . . A 1
H9AC H -0.073490 0.106135 0.655869 0.111 Uiso 0.3333 1 calc GR . . A 1
C10 C 0.0922(2) 0.5167(3) 0.66372(10) 0.0206(6) Uani 1 1 d . . . B 1
C11 C 0.0316(2) 0.5035(3) 0.70805(10) 0.0236(6) Uani 1 1 d . . . B 1
C12 C -0.0822(3) 0.4487(3) 0.70798(11) 0.0350(8) Uani 1 1 d . . . B 1
H12 H -0.120354 0.424168 0.679720 0.042 Uiso 1 1 calc R . . B 1
C13 C -0.1391(4) 0.4304(2) 0.750000 0.0433(15) Uani 1 2 d S T P B 1
H13 H -0.215425 0.392287 0.750000 0.052 Uiso 1 2 calc RS T P B 1
C14 C 0.0893(3) 0.54463(17) 0.750000 0.0209(8) Uani 1 2 d S T P B 1
H14 H 0.165555 0.582777 0.750001 0.025 Uiso 1 2 calc RS T P B 1
C15 C 0.4082(4) 0.3669(4) 0.58127(15) 0.0420(9) Uani 1 1 d . . . . .
C16 C 0.3637(5) 0.2789(4) 0.61461(19) 0.0610(13) Uani 1 1 d . . . . .
H16A H 0.292452 0.222989 0.604302 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.357647 0.306004 0.644836 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.411308 0.248505 0.617059 0.092 Uiso 1 1 calc GR . . . .
N6 N 0.4433(3) 0.4357(3) 0.55410(15) 0.0506(9) Uani 1 1 d . . . . .
B1 B 0.333333 0.666667 0.37300(14) 0.0271(13) Uani 1 3 d DS T P . .
F1 F 0.333333 0.666667 0.32594(11) 0.0349(8) Uani 1 3 d DS T P . .
F2 F 0.3539(3) 0.5851(2) 0.39017(9) 0.0550(7) Uani 1 1 d D . . . .
B2 B 0.000000 0.000000 0.5864(3) 0.097(6) Uani 1 3 d DS T P . .
F3 F 0.1053(2) 0.0379(3) 0.57576(17) 0.0888(12) Uani 1 1 d D . . . .
F4 F 0.000000 0.000000 0.6358(3) 0.160(5) Uani 1 3 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.008(2) 2_665 ?
Fe1 N1 2.008(2) 3_565 ?
Fe1 N1 2.008(2) . ?
Fe1 N3 1.915(2) . ?
Fe1 N3 1.915(2) 3_565 ?
Fe1 N3 1.915(2) 2_665 ?
N1 C1 1.346(4) . ?
N1 C4 1.361(4) . ?
N2 C1 1.327(4) . ?
N2 C2 1.338(4) . ?
N3 N4 1.362(3) . ?
N3 C5 1.321(4) . ?
N4 C10 1.317(4) . ?
N5 C5 1.358(4) . ?
N5 C6 1.476(4) . ?
N5 C10 1.369(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C4 C5 1.460(4) . ?
C6 H6A 0.96(5) . ?
C6 H6B 0.91(5) . ?
C6 C7B 1.500(7) . ?
C6 C7A 1.633(12) . ?
C7B H7B 0.9800 . ?
C7B C8B 1.511(11) . ?
C7B C9B 1.537(10) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C7A 1.492(19) . ?
C7A H7A 0.9800 . ?
C7A C9A 1.52(2) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 C11 1.478(4) . ?
C11 C12 1.388(4) . ?
C11 C14 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.430(7) . ?
C15 N6 1.139(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B1 F1 1.335(3) . ?
B1 F2 1.404(3) 3_565 ?
B1 F2 1.404(3) 2_665 ?
B1 F2 1.404(3) . ?
B2 F3 1.335(3) . ?
B2 F3 1.335(3) 2 ?
B2 F3 1.335(3) 3 ?
B2 F4 1.404(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 98.47(9) 2_665 . ?
N1 Fe1 N1 98.47(9) 3_565 2_665 ?
N1 Fe1 N1 98.47(9) 3_565 . ?
N3 Fe1 N1 91.60(10) 3_565 2_665 ?
N3 Fe1 N1 169.92(10) 3_565 . ?
N3 Fe1 N1 91.60(10) . 3_565 ?
N3 Fe1 N1 80.31(10) . . ?
N3 Fe1 N1 169.92(10) 2_665 3_565 ?
N3 Fe1 N1 80.31(10) 3_565 3_565 ?
N3 Fe1 N1 169.92(10) . 2_665 ?
N3 Fe1 N1 80.31(10) 2_665 2_665 ?
N3 Fe1 N1 91.60(10) 2_665 . ?
N3 Fe1 N3 89.71(10) 3_565 . ?
N3 Fe1 N3 89.71(10) . 2_665 ?
N3 Fe1 N3 89.71(10) 3_565 2_665 ?
C1 N1 Fe1 128.4(2) . . ?
C1 N1 C4 116.3(2) . . ?
C4 N1 Fe1 114.90(18) . . ?
C1 N2 C2 116.5(3) . . ?
N4 N3 Fe1 132.87(19) . . ?
C5 N3 Fe1 116.58(19) . . ?
C5 N3 N4 109.6(2) . . ?
C10 N4 N3 105.5(2) . . ?
C5 N5 C6 128.7(3) . . ?
C5 N5 C10 104.5(2) . . ?
C10 N5 C6 126.0(3) . . ?
N1 C1 H1 117.0 . . ?
N2 C1 N1 126.1(3) . . ?
N2 C1 H1 117.0 . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.5(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
N1 C4 C3 121.4(3) . . ?
N1 C4 C5 110.9(2) . . ?
C3 C4 C5 127.8(3) . . ?
N3 C5 N5 109.0(2) . . ?
N3 C5 C4 116.3(3) . . ?
N5 C5 C4 134.7(3) . . ?
N5 C6 H6A 112(3) . . ?
N5 C6 H6B 109(3) . . ?
N5 C6 C7B 111.3(3) . . ?
N5 C6 C7A 111.1(5) . . ?
H6A C6 H6B 104(4) . . ?
C7B C6 H6A 120(3) . . ?
C7B C6 H6B 99(3) . . ?
C7A C6 H6A 94(3) . . ?
C7A C6 H6B 125(3) . . ?
C6 C7B H7B 108.9 . . ?
C6 C7B C8B 109.8(5) . . ?
C6 C7B C9B 107.6(6) . . ?
C8B C7B H7B 108.9 . . ?
C8B C7B C9B 112.5(7) . . ?
C9B C7B H7B 108.9 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
C6 C7A H7A 109.0 . . ?
C8A C7A C6 112.0(10) . . ?
C8A C7A H7A 109.0 . . ?
C8A C7A C9A 111.3(14) . . ?
C9A C7A C6 106.4(10) . . ?
C9A C7A H7A 109.0 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N4 C10 N5 111.5(2) . . ?
N4 C10 C11 124.6(3) . . ?
N5 C10 C11 124.0(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C14 120.2(3) . . ?
C14 C11 C10 119.7(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C12 120.0(4) . 6_566 ?
C12 C13 H13 120.0 . . ?
C12 C13 H13 120.0 6_566 . ?
C11 C14 C11 119.4(4) 6_566 . ?
C11 C14 H14 120.3 6_566 . ?
C11 C14 H14 120.3 . . ?
N6 C15 C16 178.8(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 B1 F2 110.30(19) . . ?
F1 B1 F2 110.30(19) . 3_565 ?
F1 B1 F2 110.30(19) . 2_665 ?
F2 B1 F2 108.6(2) 3_565 2_665 ?
F2 B1 F2 108.6(2) 2_665 . ?
F2 B1 F2 108.6(2) 3_565 . ?
F3 B2 F3 115.1(3) 3 . ?
F3 B2 F3 115.1(3) 3 2 ?
F3 B2 F3 115.1(3) . 2 ?
F3 B2 F4 103.0(4) 3 . ?
F3 B2 F4 103.0(4) 2 . ?
F3 B2 F4 103.0(4) . . ?

_olex2_date_sample_data_collection 2018-07-25
_olex2_submission_original_sample_id SS231
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.151
_oxdiff_exptl_absorpt_empirical_full_min 0.490
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by vapour diffusion of Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ss92
_database_code_depnum_ccdc_archive 'CCDC 1913954'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'tetranuclear [Fe(II)4L6]8+ tetrahedral cage'
_chemical_name_systematic        SS92
_chemical_formula_moiety         'C156 H168 Fe4 N60, B F4'
_chemical_formula_sum            'C156 H168 B F4 Fe4 N60'
_chemical_formula_weight         3193.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H84N30B4F16Fe2
_chemical_oxdiff_usercomment     L413
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.8183(4)
_cell_length_b                   35.8024(8)
_cell_length_c                   31.8118(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.862(2)
_cell_angle_gamma                90
_cell_volume                     20616.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27321
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      76.7020
_cell_measurement_theta_min      4.3310
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            97215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.785
_diffrn_reflns_theta_min         3.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   0.50   10.00    --  -38.50  38.00 150.00  172
  2  ω   -116.00 -15.00   0.50   10.00    --  -38.50 -19.00 -30.00  202
  3  ω     31.00  77.00   0.50   10.00    --   43.46-125.00  30.00   92
  4  ω     32.00 108.00   0.50   52.50    --  111.00 -95.00  60.00  152
  5  ω     86.00 130.00   0.50   52.50    --  111.00  61.00 -90.00   88
  6  ω    138.00 165.00   0.50   52.50    --  111.00  61.00 -90.00   54
  7  ω    146.00 172.00   0.50   52.50    --  111.00  30.00-180.00   52
  8  ω     95.00 124.00   0.50   52.50    --  111.00 125.00  90.00   58
  9  ω    136.00 166.00   0.50   52.50    --  111.00 125.00  90.00   60
 10  ω     96.00 123.00   0.50   52.50    --  111.00  30.00-150.00   54
 11  ω    136.00 166.00   0.50   52.50    --  111.00  30.00-150.00   60
 12  ω     95.00 140.00   0.50   52.50    --  111.00 -77.00  60.00   90
 13  ω    116.00 144.00   0.50   52.50    --  111.00  30.00-180.00   56
 14  ω     46.00 128.00   0.50   52.50    --  111.00 -45.00   0.00  164
 15  ω     45.00 132.00   0.50   52.50    --  111.00 -30.00-120.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0638800000
_diffrn_orient_matrix_UB_12      0.0169732000
_diffrn_orient_matrix_UB_13      -0.0153222000
_diffrn_orient_matrix_UB_21      -0.0223790000
_diffrn_orient_matrix_UB_22      -0.0239901000
_diffrn_orient_matrix_UB_23      -0.0417787000
_diffrn_orient_matrix_UB_31      -0.0515986000
_diffrn_orient_matrix_UB_32      0.0314025000
_diffrn_orient_matrix_UB_33      -0.0236086000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24247
_reflns_number_total             42259
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.984
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2050
_refine_ls_number_reflns         42259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      0.985
_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)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C19(H19), C33(H33), C45(H45), C60(H60), C71(H71), C85(H85), C97(H97),
 C111(H111), C123(H123), C137(H137), C149(H149)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C18(H18A,H18B), C32(H32A,H32B), C44(H44A,H44B), C59(H59A,H59B),
 C70(H70A,H70B), C84(H84A,H84B), C96(H96A,H96B), C110(H11A,H11B), C122(H12A,
 H12B), C136(H13A,H13B), C148(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C15(H15), C16(H16), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39), C41(H41),
  C42(H42), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C64(H64), C65(H65), C67(H67), C68(H68), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C90(H90), C91(H91), C93(H93), C94(H94), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C116(H116),
 C117(H117), C119(H119), C120(H120), C128(H128), C129(H129), C130(H130),
 C131(H131), C132(H132), C133(H133), C142(H142), C143(H143), C144(H144),
 C145(H145), C154(H154), C155(H155), C156(H156)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C98(H98A,H98B,
 H98C), C99(H99A,H99B,H99C), C112(H11C,H11D,H11E), C113(H11F,H11G,H11H),
 C124(H12C,H12D,H12E), C125(H12F,H12G,H12H), C138(H13C,H13D,H13E), C139(H13F,
 H13G,H13H), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63939(3) 0.74687(2) 0.57610(2) 0.03527(13) Uani 1 1 d . . . . .
Fe2 Fe 0.92006(3) 0.47172(2) 0.85846(2) 0.03841(14) Uani 1 1 d . . . . .
Fe3 Fe 0.51317(3) 0.74365(2) 0.96710(2) 0.03877(14) Uani 1 1 d . . . . .
Fe4 Fe 0.19869(3) 0.48851(2) 0.66946(2) 0.04292(15) Uani 1 1 d . . . . .
N1 N 0.72509(17) 0.78133(9) 0.59664(10) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.78370(18) 0.84077(9) 0.60425(11) 0.0436(7) Uani 1 1 d . . . . .
N3 N 0.79952(17) 0.70518(9) 0.67216(10) 0.0405(7) Uani 1 1 d . . . . .
N4 N 0.70857(17) 0.71423(9) 0.61466(10) 0.0394(7) Uani 1 1 d . . . . .
N5 N 0.70215(18) 0.67795(8) 0.62680(10) 0.0391(7) Uani 1 1 d . . . . .
N6 N 0.86436(16) 0.53434(9) 0.79541(10) 0.0363(6) Uani 1 1 d . . . . .
N7 N 0.86334(16) 0.50364(9) 0.73439(10) 0.0375(6) Uani 1 1 d . . . . .
N8 N 0.89567(16) 0.50007(9) 0.80537(10) 0.0362(6) Uani 1 1 d . . . . .
N9 N 0.94637(17) 0.43501(10) 0.81795(11) 0.0437(7) Uani 1 1 d . . . . .
N10 N 0.9926(2) 0.37743(11) 0.79853(15) 0.0610(10) Uani 1 1 d . . . . .
N11 N 0.66535(18) 0.72367(9) 0.52520(10) 0.0414(7) Uani 1 1 d . . . . .
N12 N 0.7390(2) 0.71610(12) 0.47527(12) 0.0572(10) Uani 1 1 d . . . . .
N13 N 0.56831(18) 0.70715(9) 0.56328(10) 0.0403(7) Uani 1 1 d . . . . .
N14 N 0.51824(17) 0.69544(9) 0.58429(10) 0.0392(7) Uani 1 1 d . . . . .
N15 N 0.53915(19) 0.65040(9) 0.54124(10) 0.0440(7) Uani 1 1 d . . . . .
N16 N 0.29059(18) 0.54276(10) 0.63471(11) 0.0455(8) Uani 1 1 d . . . . .
N17 N 0.22560(17) 0.53148(10) 0.64138(11) 0.0443(7) Uani 1 1 d . . . . .
N18 N 0.21130(19) 0.59024(10) 0.62386(11) 0.0479(8) Uani 1 1 d . . . . .
N19 N 0.10173(18) 0.51456(12) 0.65120(12) 0.0514(9) Uani 1 1 d . . . . .
N20 N -0.0259(2) 0.52322(16) 0.64553(17) 0.0799(14) Uani 1 1 d . . . . .
N21 N 0.55991(18) 0.78358(9) 0.54609(10) 0.0404(7) Uani 1 1 d . . . . .
N22 N 0.4843(2) 0.81572(12) 0.48552(12) 0.0551(9) Uani 1 1 d . . . . .
N23 N 0.60421(17) 0.76161(8) 0.62424(10) 0.0366(6) Uani 1 1 d . . . . .
N24 N 0.62520(17) 0.75181(9) 0.66705(9) 0.0376(6) Uani 1 1 d . . . . .
N25 N 0.51902(17) 0.78292(9) 0.65242(10) 0.0398(7) Uani 1 1 d . . . . .
N26 N 0.53625(18) 0.75521(9) 0.87893(9) 0.0392(7) Uani 1 1 d . . . . .
N27 N 0.55483(19) 0.76148(9) 0.92236(10) 0.0425(7) Uani 1 1 d . . . . .
N28 N 0.6499(2) 0.77729(11) 0.89996(11) 0.0487(8) Uani 1 1 d . . . . .
N29 N 0.6011(2) 0.77110(10) 1.00376(11) 0.0491(8) Uani 1 1 d . . . . .
N30 N 0.6875(2) 0.78758(13) 1.07112(12) 0.0640(11) Uani 1 1 d . . . . .
N31 N 0.92282(18) 0.43888(9) 0.91044(11) 0.0430(7) Uani 1 1 d . . . . .
N32 N 0.9783(2) 0.40960(12) 0.97838(13) 0.0616(11) Uani 1 1 d . . . . .
N33 N 0.82024(17) 0.45547(9) 0.84388(9) 0.0360(6) Uani 1 1 d . . . . .
N34 N 0.76010(16) 0.46441(9) 0.80977(10) 0.0371(6) Uani 1 1 d . . . . .
N35 N 0.72192(16) 0.43758(9) 0.86252(10) 0.0378(7) Uani 1 1 d . . . . .
N36 N 0.35671(16) 0.47477(10) 0.71785(11) 0.0431(7) Uani 1 1 d . . . . .
N37 N 0.29698(17) 0.47010(10) 0.68233(10) 0.0427(7) Uani 1 1 d . . . . .
N38 N 0.39276(17) 0.44941(10) 0.66327(10) 0.0435(7) Uani 1 1 d . . . . .
N39 N 0.19244(18) 0.45826(11) 0.61570(10) 0.0471(8) Uani 1 1 d . . . . .
N40 N 0.1350(2) 0.43663(13) 0.54365(13) 0.0653(11) Uani 1 1 d . . . . .
N41 N 1.01956(17) 0.49555(10) 0.87927(11) 0.0431(7) Uani 1 1 d . . . . .
N42 N 1.1496(2) 0.50077(13) 0.88964(16) 0.0671(11) Uani 1 1 d . . . . .
N43 N 0.89507(16) 0.51483(9) 0.88722(10) 0.0371(6) Uani 1 1 d . . . . .
N44 N 0.82993(15) 0.52828(9) 0.89173(10) 0.0362(6) Uani 1 1 d . . . . .
N45 N 0.91469(16) 0.57323(9) 0.90605(9) 0.0353(6) Uani 1 1 d . . . . .
N46 N 0.62153(18) 0.68893(9) 0.94920(10) 0.0405(7) Uani 1 1 d . . . . .
N47 N 0.57319(18) 0.69987(10) 0.97137(10) 0.0419(7) Uani 1 1 d . . . . .
N48 N 0.59346(18) 0.64073(9) 0.98520(10) 0.0400(7) Uani 1 1 d . . . . .
N49 N 0.47956(19) 0.71522(10) 1.01245(11) 0.0443(7) Uani 1 1 d . . . . .
N50 N 0.3966(2) 0.70322(12) 1.05507(13) 0.0616(10) Uani 1 1 d . . . . .
N51 N 0.4386(2) 0.78417(10) 0.95413(11) 0.0485(8) Uani 1 1 d . . . . .
N52 N 0.4015(3) 0.84749(12) 0.95789(14) 0.0655(11) Uani 1 1 d . . . . .
N53 N 0.43622(18) 0.71965(10) 0.92347(11) 0.0465(8) Uani 1 1 d . . . . .
N54 N 0.42968(18) 0.68475(10) 0.90613(11) 0.0435(7) Uani 1 1 d . . . . .
N55 N 0.34041(19) 0.72111(12) 0.86727(12) 0.0543(9) Uani 1 1 d . . . . .
N56 N 0.25188(18) 0.55091(10) 0.73395(11) 0.0468(8) Uani 1 1 d . . . . .
N57 N 0.22382(17) 0.51576(10) 0.72332(10) 0.0418(7) Uani 1 1 d . . . . .
N58 N 0.25690(17) 0.51832(11) 0.79366(11) 0.0471(8) Uani 1 1 d . . . . .
N59 N 0.17432(17) 0.45036(10) 0.70925(11) 0.0432(7) Uani 1 1 d . . . . .
N60 N 0.1332(2) 0.39089(12) 0.72704(13) 0.0594(10) Uani 1 1 d . . . . .
C1 C 0.7306(2) 0.81649(11) 0.58427(12) 0.0399(8) Uani 1 1 d . . . . .
H1 H 0.694743 0.824972 0.559817 0.048 Uiso 1 1 calc R . . . .
C2 C 0.8343(2) 0.82819(12) 0.63884(13) 0.0444(9) Uani 1 1 d . . . . .
H2 H 0.871552 0.844358 0.653493 0.053 Uiso 1 1 calc R . . . .
C3 C 0.8344(2) 0.79194(12) 0.65422(13) 0.0469(9) Uani 1 1 d . . . . .
H3 H 0.870769 0.783662 0.678521 0.056 Uiso 1 1 calc R . . . .
C4 C 0.7792(2) 0.76912(11) 0.63237(11) 0.0385(8) Uani 1 1 d . . . . .
C5 C 0.7663(2) 0.73000(11) 0.64118(12) 0.0386(8) Uani 1 1 d . . . . .
C6 C 0.7583(2) 0.67343(11) 0.66165(12) 0.0393(8) Uani 1 1 d . . . . .
C7 C 0.8587(2) 0.71175(12) 0.71294(14) 0.0480(9) Uani 1 1 d . . . . .
H7A H 0.899447 0.724421 0.705831 0.058 Uiso 1 1 calc R . . . .
H7B H 0.876695 0.687833 0.725862 0.058 Uiso 1 1 calc R . . . .
C8 C 0.8338(3) 0.73480(13) 0.74628(13) 0.0545(11) Uani 1 1 d . . . . .
H8 H 0.819837 0.759657 0.733858 0.065 Uiso 1 1 calc R . . . .
C9 C 0.7682(3) 0.71809(15) 0.75826(15) 0.0612(12) Uani 1 1 d . . . . .
H9A H 0.728565 0.714411 0.732257 0.092 Uiso 1 1 calc GR . . . .
H9B H 0.752444 0.734730 0.777602 0.092 Uiso 1 1 calc GR . . . .
H9C H 0.782045 0.694520 0.772547 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.8990(3) 0.73922(16) 0.78714(16) 0.0695(14) Uani 1 1 d . . . . .
H10A H 0.912935 0.715163 0.800089 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.884729 0.755110 0.807761 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.940022 0.750163 0.779184 0.104 Uiso 1 1 calc GR . . . .
C11 C 0.7781(2) 0.63749(11) 0.68476(12) 0.0407(8) Uani 1 1 d . . . . .
C12 C 0.8416(2) 0.61914(12) 0.68120(14) 0.0461(9) Uani 1 1 d . . . . .
H12 H 0.870165 0.629493 0.664496 0.055 Uiso 1 1 calc R . . . .
C13 C 0.8620(2) 0.58553(12) 0.70257(13) 0.0433(9) Uani 1 1 d . . . . .
H13 H 0.904427 0.573210 0.700450 0.052 Uiso 1 1 calc R . . . .
C14 C 0.81823(19) 0.57028(11) 0.72739(12) 0.0367(7) Uani 1 1 d . . . . .
C15 C 0.7540(2) 0.58808(11) 0.73007(12) 0.0394(8) Uani 1 1 d . . . . .
H15 H 0.724697 0.577354 0.746106 0.047 Uiso 1 1 calc R . . . .
C16 C 0.7336(2) 0.62168(11) 0.70893(12) 0.0414(8) Uani 1 1 d . . . . .
H16 H 0.690785 0.633723 0.710728 0.050 Uiso 1 1 calc R . . . .
C17 C 0.84592(18) 0.53601(10) 0.75221(12) 0.0349(7) Uani 1 1 d . . . . .
C18 C 0.8387(2) 0.49278(12) 0.68783(13) 0.0446(9) Uani 1 1 d . . . . .
H18A H 0.879209 0.480734 0.679736 0.053 Uiso 1 1 calc R . . . .
H18B H 0.825346 0.515041 0.670040 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7727(2) 0.46632(13) 0.67846(14) 0.0503(10) Uani 1 1 d . . . . .
H19 H 0.787957 0.443597 0.695743 0.060 Uiso 1 1 calc R . . . .
C20 C 0.7064(2) 0.48251(14) 0.69072(15) 0.0539(10) Uani 1 1 d . . . . .
H20A H 0.720031 0.488381 0.721329 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.667002 0.464565 0.684480 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.690309 0.504817 0.674095 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.7536(3) 0.45556(18) 0.62996(17) 0.0722(15) Uani 1 1 d . . . . .
H21A H 0.740243 0.477560 0.612325 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.712980 0.438341 0.623395 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.795773 0.444034 0.623824 0.108 Uiso 1 1 calc GR . . . .
C22 C 0.89518(19) 0.48160(11) 0.76936(12) 0.0380(8) Uani 1 1 d . . . . .
C23 C 0.9266(2) 0.44487(11) 0.77521(14) 0.0421(8) Uani 1 1 d . . . . .
C24 C 0.9785(2) 0.40097(12) 0.82721(16) 0.0506(10) Uani 1 1 d . . . . .
H24 H 0.991811 0.393550 0.856339 0.061 Uiso 1 1 calc R . . . .
C25 C 0.9729(2) 0.38730(13) 0.75742(17) 0.0563(11) Uani 1 1 d . . . . .
H25 H 0.981784 0.370884 0.736752 0.068 Uiso 1 1 calc R . . . .
C26 C 0.9389(2) 0.42180(12) 0.74316(15) 0.0485(9) Uani 1 1 d . . . . .
H26 H 0.925444 0.428643 0.713840 0.058 Uiso 1 1 calc R . . . .
C27 C 0.7161(2) 0.73531(13) 0.50544(13) 0.0492(10) Uani 1 1 d . . . . .
H27 H 0.737233 0.758659 0.513352 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7070(3) 0.68292(15) 0.46423(15) 0.0573(11) Uani 1 1 d . . . . .
H28 H 0.720905 0.668964 0.443125 0.069 Uiso 1 1 calc R . . . .
C29 C 0.6547(3) 0.66826(13) 0.48232(15) 0.0541(10) Uani 1 1 d . . . . .
H29 H 0.633378 0.645054 0.473815 0.065 Uiso 1 1 calc R . . . .
C30 C 0.6352(2) 0.68932(12) 0.51352(13) 0.0437(9) Uani 1 1 d . . . . .
C31 C 0.5802(2) 0.68038(12) 0.53725(12) 0.0429(9) Uani 1 1 d . . . . .
C32 C 0.5446(3) 0.61236(13) 0.52455(15) 0.0561(11) Uani 1 1 d . . . . .
H32A H 0.541724 0.613566 0.493670 0.067 Uiso 1 1 calc R . . . .
H32B H 0.503422 0.597444 0.527867 0.067 Uiso 1 1 calc R . . . .
C33 C 0.6173(3) 0.59377(13) 0.54923(17) 0.0625(12) Uani 1 1 d . . . . .
H33 H 0.657979 0.610265 0.547556 0.075 Uiso 1 1 calc R . . . .
C34 C 0.6221(3) 0.58736(15) 0.59674(17) 0.0661(13) Uani 1 1 d . . . . .
H34A H 0.623583 0.610980 0.611222 0.099 Uiso 1 1 calc GR . . . .
H34B H 0.666200 0.573521 0.610165 0.099 Uiso 1 1 calc GR . . . .
H34C H 0.579748 0.573483 0.599093 0.099 Uiso 1 1 calc GR . . . .
C35 C 0.6250(4) 0.55681(18) 0.5258(2) 0.090(2) Uani 1 1 d . . . . .
H35A H 0.584132 0.540743 0.525756 0.135 Uiso 1 1 calc GR . . . .
H35B H 0.670352 0.544719 0.540893 0.135 Uiso 1 1 calc GR . . . .
H35C H 0.625344 0.561985 0.496267 0.135 Uiso 1 1 calc GR . . . .
C36 C 0.5003(2) 0.66163(11) 0.57001(12) 0.0421(8) Uani 1 1 d . . . . .
C37 C 0.4449(2) 0.63886(12) 0.58371(13) 0.0455(9) Uani 1 1 d . . . . .
C38 C 0.3784(2) 0.63071(13) 0.55419(14) 0.0497(10) Uani 1 1 d . . . . .
H38 H 0.370171 0.637635 0.525078 0.060 Uiso 1 1 calc R . . . .
C39 C 0.3238(3) 0.61234(14) 0.56746(14) 0.0552(11) Uani 1 1 d . . . . .
H39 H 0.278286 0.607606 0.547604 0.066 Uiso 1 1 calc R . . . .
C40 C 0.3373(2) 0.60089(13) 0.61097(14) 0.0503(10) Uani 1 1 d . . . . .
C41 C 0.4040(2) 0.60887(13) 0.64082(14) 0.0509(10) Uani 1 1 d . . . . .
H41 H 0.412680 0.601067 0.669664 0.061 Uiso 1 1 calc R . . . .
C42 C 0.4583(2) 0.62857(12) 0.62789(13) 0.0486(9) Uani 1 1 d . . . . .
H42 H 0.502660 0.634795 0.648075 0.058 Uiso 1 1 calc R . . . .
C43 C 0.2802(2) 0.57858(13) 0.62397(13) 0.0464(9) Uani 1 1 d . . . . .
C44 C 0.1857(3) 0.62916(13) 0.62267(15) 0.0552(11) Uani 1 1 d . . . . .
H44A H 0.135939 0.630874 0.603428 0.066 Uiso 1 1 calc R . . . .
H44B H 0.217369 0.644933 0.610785 0.066 Uiso 1 1 calc R . . . .
C45 C 0.1860(3) 0.64354(15) 0.66842(16) 0.0640(13) Uani 1 1 d . . . . .
H45 H 0.158381 0.625681 0.681203 0.077 Uiso 1 1 calc R . . . .
C46 C 0.2637(3) 0.64579(16) 0.69810(17) 0.0694(14) Uani 1 1 d . . . . .
H46A H 0.287150 0.621865 0.699271 0.104 Uiso 1 1 calc GR . . . .
H46B H 0.262019 0.652875 0.726924 0.104 Uiso 1 1 calc GR . . . .
H46C H 0.291179 0.664065 0.686979 0.104 Uiso 1 1 calc GR . . . .
C47 C 0.1464(4) 0.68086(18) 0.66412(19) 0.0805(17) Uani 1 1 d . . . . .
H47A H 0.171346 0.698579 0.650523 0.121 Uiso 1 1 calc GR . . . .
H47B H 0.146315 0.689723 0.692588 0.121 Uiso 1 1 calc GR . . . .
H47C H 0.096396 0.677861 0.646525 0.121 Uiso 1 1 calc GR . . . .
C48 C 0.1784(2) 0.55919(13) 0.63436(13) 0.0477(9) Uani 1 1 d . . . . .
C49 C 0.1056(2) 0.55126(14) 0.63864(14) 0.0520(10) Uani 1 1 d . . . . .
C50 C 0.0449(3) 0.57401(17) 0.63045(16) 0.0665(14) Uani 1 1 d . . . . .
H50 H 0.047494 0.599039 0.623184 0.080 Uiso 1 1 calc R . . . .
C51 C -0.0204(3) 0.5581(2) 0.6335(2) 0.0813(18) Uani 1 1 d . . . . .
H51 H -0.062764 0.572844 0.626611 0.098 Uiso 1 1 calc R . . . .
C52 C 0.0359(2) 0.50248(17) 0.65406(17) 0.0642(13) Uani 1 1 d . . . . .
H52 H 0.032646 0.477839 0.662602 0.077 Uiso 1 1 calc R . . . .
C53 C 0.5422(2) 0.79513(12) 0.50520(13) 0.0480(9) Uani 1 1 d . . . . .
H53 H 0.573591 0.788095 0.488515 0.058 Uiso 1 1 calc R . . . .
C54 C 0.4401(3) 0.82590(13) 0.51020(15) 0.0559(11) Uani 1 1 d . . . . .
H54 H 0.399370 0.840786 0.497632 0.067 Uiso 1 1 calc R . . . .
C55 C 0.4519(2) 0.81552(12) 0.55287(14) 0.0492(10) Uani 1 1 d . . . . .
H55 H 0.419642 0.822459 0.569002 0.059 Uiso 1 1 calc R . . . .
C56 C 0.5146(2) 0.79405(11) 0.57118(13) 0.0403(8) Uani 1 1 d . . . . .
C57 C 0.54107(19) 0.78030(10) 0.61511(12) 0.0353(7) Uani 1 1 d . . . . .
C58 C 0.5734(2) 0.76505(11) 0.68323(11) 0.0377(8) Uani 1 1 d . . . . .
C59 C 0.4467(2) 0.79541(13) 0.65732(14) 0.0469(9) Uani 1 1 d . . . . .
H59A H 0.434666 0.819510 0.643253 0.056 Uiso 1 1 calc R . . . .
H59B H 0.450500 0.798559 0.688137 0.056 Uiso 1 1 calc R . . . .
C60 C 0.3846(2) 0.76800(14) 0.63762(15) 0.0535(11) Uani 1 1 d . . . . .
H60 H 0.377061 0.767336 0.605899 0.064 Uiso 1 1 calc R . . . .
C61 C 0.4020(3) 0.72834(14) 0.65565(17) 0.0621(12) Uani 1 1 d . . . . .
H61A H 0.446090 0.719526 0.649267 0.093 Uiso 1 1 calc GR . . . .
H61B H 0.361549 0.712097 0.642264 0.093 Uiso 1 1 calc GR . . . .
H61C H 0.409196 0.728560 0.686712 0.093 Uiso 1 1 calc GR . . . .
C62 C 0.3139(3) 0.78318(19) 0.6471(2) 0.0774(16) Uani 1 1 d . . . . .
H62A H 0.323484 0.788266 0.677740 0.116 Uiso 1 1 calc GR . . . .
H62B H 0.275256 0.764951 0.638528 0.116 Uiso 1 1 calc GR . . . .
H62C H 0.299015 0.805789 0.630822 0.116 Uiso 1 1 calc GR . . . .
C63 C 0.5780(2) 0.76422(11) 0.73073(12) 0.0423(8) Uani 1 1 d . . . . .
C64 C 0.5970(3) 0.79619(13) 0.75460(13) 0.0516(10) Uani 1 1 d . . . . .
H64 H 0.604568 0.818007 0.740551 0.062 Uiso 1 1 calc R . . . .
C65 C 0.6053(3) 0.79688(13) 0.79922(13) 0.0507(10) Uani 1 1 d . . . . .
H65 H 0.617965 0.818845 0.815113 0.061 Uiso 1 1 calc R . . . .
C66 C 0.5943(2) 0.76405(12) 0.81954(12) 0.0446(9) Uani 1 1 d . . . . .
C67 C 0.5764(2) 0.73104(12) 0.79584(12) 0.0462(9) Uani 1 1 d . . . . .
H67 H 0.569628 0.709167 0.810054 0.055 Uiso 1 1 calc R . . . .
C68 C 0.5685(2) 0.73053(12) 0.75125(13) 0.0452(9) Uani 1 1 d . . . . .
H68 H 0.557206 0.708504 0.735322 0.054 Uiso 1 1 calc R . . . .
C69 C 0.5946(2) 0.76524(11) 0.86620(12) 0.0422(8) Uani 1 1 d . . . . .
C70 C 0.7282(2) 0.78417(14) 0.90056(14) 0.0553(11) Uani 1 1 d . . . . .
H70A H 0.745890 0.806285 0.917876 0.066 Uiso 1 1 calc R . . . .
H70B H 0.730721 0.788947 0.870992 0.066 Uiso 1 1 calc R . . . .
C71 C 0.7781(3) 0.75150(17) 0.91926(16) 0.0649(13) Uani 1 1 d . . . . .
H71 H 0.771197 0.745459 0.947938 0.078 Uiso 1 1 calc R . . . .
C72 C 0.7602(3) 0.71754(17) 0.89128(18) 0.0721(15) Uani 1 1 d . . . . .
H72A H 0.708691 0.711756 0.885966 0.108 Uiso 1 1 calc GR . . . .
H72B H 0.789259 0.696903 0.905869 0.108 Uiso 1 1 calc GR . . . .
H72C H 0.771144 0.722080 0.863962 0.108 Uiso 1 1 calc GR . . . .
C73 C 0.8581(3) 0.7653(2) 0.9262(2) 0.102(2) Uani 1 1 d . . . . .
H73A H 0.864629 0.773749 0.898823 0.153 Uiso 1 1 calc GR . . . .
H73B H 0.891810 0.745232 0.937265 0.153 Uiso 1 1 calc GR . . . .
H73C H 0.867674 0.785571 0.946733 0.153 Uiso 1 1 calc GR . . . .
C74 C 0.6223(3) 0.77529(13) 0.93554(13) 0.0493(10) Uani 1 1 d . . . . .
C75 C 0.6518(3) 0.78152(12) 0.98216(14) 0.0496(10) Uani 1 1 d . . . . .
C76 C 0.7194(3) 0.79601(15) 1.00420(15) 0.0590(12) Uani 1 1 d . . . . .
H76 H 0.753285 0.803971 0.989597 0.071 Uiso 1 1 calc R . . . .
C77 C 0.7344(3) 0.79811(17) 1.04887(15) 0.0696(15) Uani 1 1 d . . . . .
H77 H 0.780089 0.807465 1.064470 0.084 Uiso 1 1 calc R . . . .
C78 C 0.6224(3) 0.77492(13) 1.04754(13) 0.0526(10) Uani 1 1 d . . . . .
H78 H 0.588439 0.768090 1.062625 0.063 Uiso 1 1 calc R . . . .
C79 C 0.9805(2) 0.42926(14) 0.94358(15) 0.0557(11) Uani 1 1 d . . . . .
H79 H 1.026830 0.437157 0.942029 0.067 Uiso 1 1 calc R . . . .
C80 C 0.9113(2) 0.39876(13) 0.98023(14) 0.0529(10) Uani 1 1 d . . . . .
H80 H 0.908021 0.384576 1.004112 0.063 Uiso 1 1 calc R . . . .
C81 C 0.8472(2) 0.40725(11) 0.94914(12) 0.0436(9) Uani 1 1 d . . . . .
H81 H 0.801324 0.399725 0.951723 0.052 Uiso 1 1 calc R . . . .
C82 C 0.8547(2) 0.42785(11) 0.91332(12) 0.0389(8) Uani 1 1 d . . . . .
C83 C 0.7974(2) 0.43944(10) 0.87515(12) 0.0355(7) Uani 1 1 d . . . . .
C84 C 0.6718(2) 0.42877(12) 0.88976(13) 0.0432(9) Uani 1 1 d . . . . .
H84A H 0.687025 0.405400 0.904972 0.052 Uiso 1 1 calc R . . . .
H84B H 0.622063 0.425484 0.870973 0.052 Uiso 1 1 calc R . . . .
C85 C 0.6713(2) 0.45900(13) 0.92286(15) 0.0507(10) Uani 1 1 d . . . . .
H85 H 0.721679 0.461939 0.941757 0.061 Uiso 1 1 calc R . . . .
C86 C 0.6456(3) 0.49651(14) 0.90156(17) 0.0602(12) Uani 1 1 d . . . . .
H86A H 0.683565 0.507022 0.890289 0.090 Uiso 1 1 calc GR . . . .
H86B H 0.635389 0.513143 0.922867 0.090 Uiso 1 1 calc GR . . . .
H86C H 0.601523 0.493031 0.878088 0.090 Uiso 1 1 calc GR . . . .
C87 C 0.6220(3) 0.44626(16) 0.95094(19) 0.0707(14) Uani 1 1 d . . . . .
H87A H 0.573450 0.440864 0.932545 0.106 Uiso 1 1 calc GR . . . .
H87B H 0.618951 0.465691 0.971165 0.106 Uiso 1 1 calc GR . . . .
H87C H 0.642475 0.424181 0.966798 0.106 Uiso 1 1 calc GR . . . .
C88 C 0.7020(2) 0.45358(11) 0.82180(12) 0.0381(8) Uani 1 1 d . . . . .
C89 C 0.62691(19) 0.45645(11) 0.79292(12) 0.0381(8) Uani 1 1 d . . . . .
C90 C 0.5968(2) 0.49093(12) 0.77923(12) 0.0400(8) Uani 1 1 d . . . . .
H90 H 0.623390 0.512605 0.789131 0.048 Uiso 1 1 calc R . . . .
C91 C 0.52617(19) 0.49305(11) 0.75036(12) 0.0399(8) Uani 1 1 d . . . . .
H91 H 0.504875 0.516178 0.741395 0.048 Uiso 1 1 calc R . . . .
C92 C 0.4883(2) 0.46074(12) 0.73528(12) 0.0417(8) Uani 1 1 d . . . . .
C93 C 0.5188(2) 0.42588(12) 0.74916(14) 0.0483(9) Uani 1 1 d . . . . .
H93 H 0.492963 0.404161 0.738629 0.058 Uiso 1 1 calc R . . . .
C94 C 0.5874(2) 0.42391(13) 0.77847(14) 0.0510(10) Uani 1 1 d . . . . .
H94 H 0.607473 0.400809 0.788680 0.061 Uiso 1 1 calc R . . . .
C95 C 0.4127(2) 0.46223(11) 0.70554(12) 0.0411(8) Uani 1 1 d . . . . .
C96 C 0.4425(2) 0.43687(14) 0.63813(14) 0.0520(10) Uani 1 1 d . . . . .
H96A H 0.421694 0.414873 0.621469 0.062 Uiso 1 1 calc R . . . .
H96B H 0.489419 0.429830 0.658113 0.062 Uiso 1 1 calc R . . . .
C97 C 0.4559(2) 0.46700(15) 0.60665(15) 0.0575(11) Uani 1 1 d . . . . .
H97 H 0.409903 0.470639 0.583472 0.069 Uiso 1 1 calc R . . . .
C98 C 0.5149(3) 0.4516(2) 0.58579(19) 0.0806(17) Uani 1 1 d . . . . .
H98A H 0.561185 0.449389 0.607770 0.121 Uiso 1 1 calc GR . . . .
H98B H 0.520391 0.468437 0.563358 0.121 Uiso 1 1 calc GR . . . .
H98C H 0.499817 0.427556 0.573245 0.121 Uiso 1 1 calc GR . . . .
C99 C 0.4785(3) 0.50411(16) 0.62916(18) 0.0666(13) Uani 1 1 d . . . . .
H99A H 0.442179 0.511817 0.643522 0.100 Uiso 1 1 calc GR . . . .
H99B H 0.481961 0.522511 0.607869 0.100 Uiso 1 1 calc GR . . . .
H99C H 0.525538 0.501520 0.650347 0.100 Uiso 1 1 calc GR . . . .
C100 C 0.3187(2) 0.45480(11) 0.65042(12) 0.0420(8) Uani 1 1 d . . . . .
C101 C 0.2591(2) 0.44690(12) 0.61090(13) 0.0456(9) Uani 1 1 d . . . . .
C102 C 0.2653(3) 0.43106(14) 0.57219(14) 0.0572(11) Uani 1 1 d . . . . .
H102 H 0.310789 0.423698 0.568704 0.069 Uiso 1 1 calc R . . . .
C103 C 0.2002(3) 0.42674(15) 0.53885(15) 0.0618(12) Uani 1 1 d . . . . .
H103 H 0.202517 0.416580 0.512358 0.074 Uiso 1 1 calc R . . . .
C104 C 0.1338(2) 0.45236(15) 0.58174(14) 0.0560(11) Uani 1 1 d . . . . .
H104 H 0.088059 0.459787 0.584706 0.067 Uiso 1 1 calc R . . . .
C105 C 1.0850(2) 0.48257(14) 0.87775(16) 0.0543(11) Uani 1 1 d . . . . .
H105 H 1.086012 0.458347 0.867373 0.065 Uiso 1 1 calc R . . . .
C106 C 1.1461(2) 0.53597(16) 0.90276(17) 0.0619(13) Uani 1 1 d . . . . .
H106 H 1.189541 0.549815 0.910635 0.074 Uiso 1 1 calc R . . . .
C107 C 1.0822(2) 0.55276(14) 0.90526(14) 0.0511(10) Uani 1 1 d . . . . .
H107 H 1.081190 0.577458 0.914131 0.061 Uiso 1 1 calc R . . . .
C108 C 1.0186(2) 0.53095(13) 0.89384(13) 0.0447(9) Uani 1 1 d . . . . .
C109 C 0.9446(2) 0.54193(11) 0.89624(11) 0.0389(8) Uani 1 1 d . . . . .
C110 C 0.9458(2) 0.61080(12) 0.91002(12) 0.0428(8) Uani 1 1 d . . . . .
H11A H 0.993389 0.610722 0.931697 0.051 Uiso 1 1 calc R . . . .
H11B H 0.913482 0.627648 0.920041 0.051 Uiso 1 1 calc R . . . .
C111 C 0.9553(2) 0.62499(12) 0.86655(13) 0.0456(9) Uani 1 1 d . . . . .
H111 H 0.984186 0.606540 0.855452 0.055 Uiso 1 1 calc R . . . .
C112 C 0.9993(3) 0.66126(14) 0.87551(15) 0.0575(11) Uani 1 1 d . . . . .
H11C H 0.974425 0.678742 0.889456 0.086 Uiso 1 1 calc GR . . . .
H11D H 1.003470 0.671581 0.848432 0.086 Uiso 1 1 calc GR . . . .
H11E H 1.047752 0.656295 0.894290 0.086 Uiso 1 1 calc GR . . . .
C113 C 0.8817(2) 0.63004(13) 0.83284(13) 0.0488(9) Uani 1 1 d . . . . .
H11F H 0.856128 0.606553 0.827819 0.073 Uiso 1 1 calc GR . . . .
H11G H 0.889694 0.638855 0.806005 0.073 Uiso 1 1 calc GR . . . .
H11H H 0.852514 0.647902 0.843320 0.073 Uiso 1 1 calc GR . . . .
C114 C 0.84223(19) 0.56366(11) 0.90306(11) 0.0368(8) Uani 1 1 d . . . . .
C115 C 0.78912(19) 0.58773(11) 0.91530(11) 0.0365(8) Uani 1 1 d . . . . .
C116 C 0.8042(2) 0.59986(12) 0.95862(12) 0.0453(9) Uani 1 1 d . . . . .
H116 H 0.849004 0.593837 0.978430 0.054 Uiso 1 1 calc R . . . .
C117 C 0.7528(2) 0.62074(13) 0.97212(12) 0.0472(9) Uani 1 1 d . . . . .
H117 H 0.762772 0.628570 1.001020 0.057 Uiso 1 1 calc R . . . .
C118 C 0.6856(2) 0.63009(11) 0.94212(12) 0.0409(8) Uani 1 1 d . . . . .
C119 C 0.6714(2) 0.61892(12) 0.89873(13) 0.0447(9) Uani 1 1 d . . . . .
H119 H 0.627154 0.625462 0.878701 0.054 Uiso 1 1 calc R . . . .
C120 C 0.7234(2) 0.59800(12) 0.88535(11) 0.0393(8) Uani 1 1 d . . . . .
H120 H 0.714159 0.590843 0.856256 0.047 Uiso 1 1 calc R . . . .
C121 C 0.6327(2) 0.65294(12) 0.95803(12) 0.0416(8) Uani 1 1 d . . . . .
C122 C 0.5856(2) 0.60163(12) 0.99736(14) 0.0472(9) Uani 1 1 d . . . . .
H12A H 0.584316 0.600425 1.027602 0.057 Uiso 1 1 calc R . . . .
H12B H 0.627844 0.587324 0.994561 0.057 Uiso 1 1 calc R . . . .
C123 C 0.5142(4) 0.58458(15) 0.96777(18) 0.0792(17) Uani 1 1 d . . . . .
H123 H 0.472940 0.597544 0.974680 0.095 Uiso 1 1 calc R . . . .
C124 C 0.5114(4) 0.54332(16) 0.98260(19) 0.089(2) Uani 1 1 d . . . . .
H12C H 0.551329 0.529572 0.976562 0.133 Uiso 1 1 calc GR . . . .
H12D H 0.465235 0.532324 0.966993 0.133 Uiso 1 1 calc GR . . . .
H12E H 0.516041 0.542617 1.013397 0.133 Uiso 1 1 calc GR . . . .
C125 C 0.5030(4) 0.58801(19) 0.9211(2) 0.0871(18) Uani 1 1 d . . . . .
H12F H 0.508621 0.613659 0.913838 0.131 Uiso 1 1 calc GR . . . .
H12G H 0.454133 0.579640 0.906153 0.131 Uiso 1 1 calc GR . . . .
H12H H 0.538711 0.572994 0.912324 0.131 Uiso 1 1 calc GR . . . .
C126 C 0.5563(2) 0.67131(11) 0.99286(12) 0.0417(8) Uani 1 1 d . . . . .
C127 C 0.5027(2) 0.67909(12) 1.01752(12) 0.0443(9) Uani 1 1 d . . . . .
C128 C 0.4752(3) 0.65446(13) 1.04251(14) 0.0506(10) Uani 1 1 d . . . . .
H128 H 0.492842 0.630140 1.047413 0.061 Uiso 1 1 calc R . . . .
C129 C 0.4199(3) 0.66761(13) 1.06003(15) 0.0569(12) Uani 1 1 d . . . . .
H129 H 0.398347 0.651254 1.075672 0.068 Uiso 1 1 calc R . . . .
C130 C 0.4279(2) 0.72525(13) 1.03198(13) 0.0510(10) Uani 1 1 d . . . . .
H130 H 0.412571 0.750037 1.029009 0.061 Uiso 1 1 calc R . . . .
C131 C 0.4446(3) 0.81824(14) 0.97308(15) 0.0569(11) Uani 1 1 d . . . . .
H131 H 0.481869 0.821531 0.998872 0.068 Uiso 1 1 calc R . . . .
C132 C 0.3504(3) 0.84261(15) 0.91987(18) 0.0638(12) Uani 1 1 d . . . . .
H132 H 0.322043 0.863112 0.907406 0.077 Uiso 1 1 calc R . . . .
C133 C 0.3372(3) 0.80922(15) 0.89811(17) 0.0599(12) Uani 1 1 d . . . . .
H133 H 0.299256 0.806389 0.872540 0.072 Uiso 1 1 calc R . . . .
C134 C 0.3834(3) 0.77992(13) 0.91617(15) 0.0524(10) Uani 1 1 d . . . . .
C135 C 0.3832(2) 0.74121(13) 0.90058(14) 0.0486(9) Uani 1 1 d . . . . .
C136 C 0.2821(3) 0.73444(17) 0.82833(16) 0.0654(13) Uani 1 1 d . . . . .
H13A H 0.248291 0.750709 0.837866 0.078 Uiso 1 1 calc R . . . .
H13B H 0.254133 0.713174 0.813599 0.078 Uiso 1 1 calc R . . . .
C137 C 0.3144(4) 0.7554(3) 0.7965(2) 0.121(3) Uani 1 1 d . . . . .
H137 H 0.337083 0.778219 0.811237 0.146 Uiso 1 1 calc R . . . .
C138 C 0.2462(5) 0.7678(4) 0.7579(3) 0.194(7) Uani 1 1 d . . . . .
H13C H 0.225272 0.746346 0.740873 0.290 Uiso 1 1 calc GR . . . .
H13D H 0.262142 0.785438 0.739576 0.290 Uiso 1 1 calc GR . . . .
H13E H 0.209632 0.779228 0.769646 0.290 Uiso 1 1 calc GR . . . .
C139 C 0.3705(4) 0.7364(4) 0.7809(3) 0.153(5) Uani 1 1 d . . . . .
H13F H 0.412697 0.731316 0.805112 0.229 Uiso 1 1 calc GR . . . .
H13G H 0.385114 0.751955 0.760123 0.229 Uiso 1 1 calc GR . . . .
H13H H 0.350909 0.713310 0.767164 0.229 Uiso 1 1 calc GR . . . .
C140 C 0.3713(2) 0.68605(13) 0.87250(13) 0.0481(10) Uani 1 1 d . . . . .
C141 C 0.3434(2) 0.65240(15) 0.84604(14) 0.0538(11) Uani 1 1 d . . . . .
C142 C 0.2772(2) 0.63637(16) 0.84678(16) 0.0625(13) Uani 1 1 d . . . . .
H142 H 0.247139 0.648250 0.861496 0.075 Uiso 1 1 calc R . . . .
C143 C 0.2552(2) 0.60298(16) 0.82595(16) 0.0619(13) Uani 1 1 d . . . . .
H143 H 0.211677 0.591718 0.827952 0.074 Uiso 1 1 calc R . . . .
C144 C 0.3880(2) 0.63522(14) 0.82271(14) 0.0527(10) Uani 1 1 d . . . . .
H144 H 0.432826 0.645890 0.822241 0.063 Uiso 1 1 calc R . . . .
C145 C 0.3648(2) 0.60252(14) 0.80056(14) 0.0512(10) Uani 1 1 d . . . . .
H145 H 0.393715 0.591315 0.784622 0.061 Uiso 1 1 calc R . . . .
C146 C 0.2980(2) 0.58593(13) 0.80179(14) 0.0470(9) Uani 1 1 d . . . . .
C147 C 0.2709(2) 0.55185(13) 0.77667(13) 0.0459(9) Uani 1 1 d . . . . .
C148 C 0.2827(3) 0.50702(16) 0.84016(14) 0.0595(12) Uani 1 1 d . . . . .
H14A H 0.242236 0.495199 0.848560 0.071 Uiso 1 1 calc R . . . .
H14B H 0.296963 0.529132 0.858095 0.071 Uiso 1 1 calc R . . . .
C149 C 0.3472(3) 0.48045(16) 0.84892(16) 0.0632(13) Uani 1 1 d . . . . .
H149 H 0.331252 0.458429 0.830449 0.076 Uiso 1 1 calc R . . . .
C150 C 0.3666(3) 0.4675(2) 0.89599(18) 0.0858(19) Uani 1 1 d . . . . .
H15A H 0.380194 0.488622 0.915049 0.129 Uiso 1 1 calc GR . . . .
H15B H 0.407279 0.450309 0.901218 0.129 Uiso 1 1 calc GR . . . .
H15C H 0.324659 0.455265 0.901541 0.129 Uiso 1 1 calc GR . . . .
C151 C 0.4143(3) 0.49636(17) 0.83758(17) 0.0683(14) Uani 1 1 d . . . . .
H15D H 0.401560 0.502534 0.807065 0.102 Uiso 1 1 calc GR . . . .
H15E H 0.453250 0.478166 0.843905 0.102 Uiso 1 1 calc GR . . . .
H15F H 0.430552 0.518450 0.854595 0.102 Uiso 1 1 calc GR . . . .
C152 C 0.2257(2) 0.49694(12) 0.75905(12) 0.0427(9) Uani 1 1 d . . . . .
C153 C 0.19545(19) 0.45891(13) 0.75234(13) 0.0449(9) Uani 1 1 d . . . . .
C154 C 0.1857(2) 0.43456(14) 0.78427(14) 0.0496(10) Uani 1 1 d . . . . .
H154 H 0.199063 0.440760 0.813780 0.060 Uiso 1 1 calc R . . . .
C155 C 0.1546(2) 0.40048(15) 0.76912(15) 0.0568(11) Uani 1 1 d . . . . .
H155 H 0.148197 0.383149 0.789559 0.068 Uiso 1 1 calc R . . . .
C156 C 0.1442(2) 0.41612(14) 0.69866(14) 0.0522(10) Uani 1 1 d . . . . .
H156 H 0.130019 0.409696 0.669217 0.063 Uiso 1 1 calc R . . . .
F1 F 0.49581(14) 0.59010(8) 0.74801(9) 0.0584(6) Uani 1 1 d . . . . .
F2 F 0.57022(15) 0.63467(8) 0.73183(9) 0.0618(7) Uani 1 1 d . . . . .
F3 F 0.61966(14) 0.58873(8) 0.78038(9) 0.0613(7) Uani 1 1 d . . . . .
F4 F 0.54939(15) 0.63417(8) 0.79868(9) 0.0631(7) Uani 1 1 d . . . . .
B1 B 0.5589(2) 0.61162(15) 0.76469(14) 0.0446(10) 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
Fe1 N1 1.993(3) . ?
Fe1 N4 1.921(3) . ?
Fe1 N11 1.996(3) . ?
Fe1 N13 1.918(3) . ?
Fe1 N21 2.024(3) . ?
Fe1 N23 1.901(3) . ?
Fe2 N8 1.915(3) . ?
Fe2 N9 1.995(3) . ?
Fe2 N31 2.018(3) . ?
Fe2 N33 1.899(3) . ?
Fe2 N41 1.999(3) . ?
Fe2 N43 1.917(3) . ?
Fe3 N27 1.912(3) . ?
Fe3 N29 2.002(4) . ?
Fe3 N47 1.915(3) . ?
Fe3 N49 2.004(3) . ?
Fe3 N51 1.981(4) . ?
Fe3 N53 1.914(4) . ?
Fe4 N17 1.915(3) . ?
Fe4 N19 1.989(4) . ?
Fe4 N37 1.900(3) . ?
Fe4 N39 2.001(4) . ?
Fe4 N57 1.915(3) . ?
Fe4 N59 1.999(3) . ?
N1 C1 1.331(5) . ?
N1 C4 1.374(5) . ?
N2 C1 1.346(5) . ?
N2 C2 1.322(5) . ?
N3 C5 1.347(5) . ?
N3 C6 1.365(5) . ?
N3 C7 1.479(5) . ?
N4 N5 1.370(4) . ?
N4 C5 1.307(5) . ?
N5 C6 1.316(5) . ?
N6 N8 1.360(4) . ?
N6 C17 1.323(5) . ?
N7 C17 1.369(5) . ?
N7 C18 1.478(5) . ?
N7 C22 1.362(5) . ?
N8 C22 1.321(5) . ?
N9 C23 1.355(5) . ?
N9 C24 1.357(5) . ?
N10 C24 1.321(6) . ?
N10 C25 1.307(7) . ?
N11 C27 1.346(5) . ?
N11 C30 1.363(5) . ?
N12 C27 1.344(5) . ?
N12 C28 1.335(6) . ?
N13 N14 1.362(4) . ?
N13 C31 1.325(5) . ?
N14 C36 1.305(5) . ?
N15 C31 1.348(5) . ?
N15 C32 1.476(6) . ?
N15 C36 1.378(5) . ?
N16 N17 1.359(4) . ?
N16 C43 1.328(6) . ?
N17 C48 1.309(5) . ?
N18 C43 1.362(5) . ?
N18 C44 1.472(6) . ?
N18 C48 1.358(5) . ?
N19 C49 1.381(6) . ?
N19 C52 1.339(5) . ?
N20 C51 1.321(8) . ?
N20 C52 1.343(7) . ?
N21 C53 1.318(5) . ?
N21 C56 1.370(5) . ?
N22 C53 1.323(6) . ?
N22 C54 1.340(6) . ?
N23 N24 1.356(4) . ?
N23 C57 1.325(5) . ?
N24 C58 1.309(5) . ?
N25 C57 1.363(4) . ?
N25 C58 1.367(5) . ?
N25 C59 1.480(5) . ?
N26 N27 1.348(4) . ?
N26 C69 1.319(5) . ?
N27 C74 1.319(6) . ?
N28 C69 1.346(5) . ?
N28 C70 1.489(5) . ?
N28 C74 1.370(5) . ?
N29 C75 1.371(5) . ?
N29 C78 1.347(5) . ?
N30 C77 1.327(6) . ?
N30 C78 1.330(6) . ?
N31 C79 1.336(5) . ?
N31 C82 1.369(5) . ?
N32 C79 1.323(6) . ?
N32 C80 1.335(6) . ?
N33 N34 1.375(4) . ?
N33 C83 1.318(5) . ?
N34 C88 1.313(5) . ?
N35 C83 1.368(5) . ?
N35 C84 1.479(5) . ?
N35 C88 1.372(5) . ?
N36 N37 1.369(4) . ?
N36 C95 1.300(5) . ?
N37 C100 1.313(5) . ?
N38 C95 1.372(5) . ?
N38 C96 1.458(5) . ?
N38 C100 1.355(5) . ?
N39 C101 1.367(6) . ?
N39 C104 1.333(5) . ?
N40 C103 1.325(7) . ?
N40 C104 1.342(6) . ?
N41 C105 1.329(5) . ?
N41 C108 1.351(6) . ?
N42 C105 1.340(6) . ?
N42 C106 1.335(7) . ?
N43 N44 1.361(4) . ?
N43 C109 1.321(5) . ?
N44 C114 1.320(5) . ?
N45 C109 1.328(5) . ?
N45 C110 1.458(5) . ?
N45 C114 1.384(5) . ?
N46 N47 1.352(4) . ?
N46 C121 1.323(5) . ?
N47 C126 1.316(5) . ?
N48 C121 1.353(5) . ?
N48 C122 1.470(5) . ?
N48 C126 1.356(5) . ?
N49 C127 1.360(5) . ?
N49 C130 1.338(5) . ?
N50 C129 1.343(6) . ?
N50 C130 1.321(5) . ?
N51 C131 1.352(6) . ?
N51 C134 1.369(6) . ?
N52 C131 1.332(6) . ?
N52 C132 1.335(7) . ?
N53 N54 1.358(5) . ?
N53 C135 1.313(6) . ?
N54 C140 1.308(5) . ?
N55 C135 1.350(6) . ?
N55 C136 1.491(6) . ?
N55 C140 1.374(6) . ?
N56 N57 1.371(5) . ?
N56 C147 1.308(5) . ?
N57 C152 1.314(5) . ?
N58 C147 1.371(6) . ?
N58 C148 1.481(5) . ?
N58 C152 1.338(5) . ?
N59 C153 1.354(5) . ?
N59 C156 1.354(6) . ?
N60 C155 1.333(6) . ?
N60 C156 1.333(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(6) . ?
C4 C5 1.462(5) . ?
C6 C11 1.478(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.512(7) . ?
C8 C10 1.532(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.396(5) . ?
C11 C16 1.401(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(5) . ?
C14 C15 1.390(5) . ?
C14 C17 1.475(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(6) . ?
C19 H19 0.9800 . ?
C19 C20 1.520(6) . ?
C19 C21 1.534(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.433(5) . ?
C23 C26 1.380(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.409(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(6) . ?
C30 C31 1.473(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.531(7) . ?
C33 H33 0.9800 . ?
C33 C34 1.506(7) . ?
C33 C35 1.545(7) . ?
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 C37 1.481(5) . ?
C37 C38 1.375(6) . ?
C37 C42 1.407(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(6) . ?
C40 C41 1.381(6) . ?
C40 C43 1.485(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.542(6) . ?
C45 H45 0.9800 . ?
C45 C46 1.509(8) . ?
C45 C47 1.518(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.443(6) . ?
C49 C50 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.366(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.394(6) . ?
C56 C57 1.436(5) . ?
C58 C63 1.490(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.523(6) . ?
C60 H60 0.9800 . ?
C60 C61 1.533(7) . ?
C60 C62 1.541(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.366(6) . ?
C63 C68 1.406(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.384(6) . ?
C66 C67 1.393(6) . ?
C66 C69 1.483(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.385(5) . ?
C68 H68 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.516(7) . ?
C71 H71 0.9800 . ?
C71 C72 1.490(8) . ?
C71 C73 1.543(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.452(6) . ?
C75 C76 1.376(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.373(6) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.369(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.396(5) . ?
C82 C83 1.447(5) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.512(6) . ?
C85 H85 0.9800 . ?
C85 C86 1.522(7) . ?
C85 C87 1.523(6) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.463(5) . ?
C89 C90 1.378(6) . ?
C89 C94 1.391(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.396(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.375(6) . ?
C92 C93 1.394(6) . ?
C92 C95 1.479(5) . ?
C93 H93 0.9300 . ?
C93 C94 1.372(6) . ?
C94 H94 0.9300 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.539(7) . ?
C97 H97 0.9800 . ?
C97 C98 1.542(7) . ?
C97 C99 1.514(7) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.465(6) . ?
C101 C102 1.389(6) . ?
C102 H102 0.9300 . ?
C102 C103 1.393(7) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C106 C107 1.367(6) . ?
C107 H107 0.9300 . ?
C107 C108 1.390(6) . ?
C108 C109 1.470(5) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.529(5) . ?
C111 H111 0.9800 . ?
C111 C112 1.524(6) . ?
C111 C113 1.514(6) . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C114 C115 1.451(5) . ?
C115 C116 1.398(5) . ?
C115 C120 1.389(5) . ?
C116 H116 0.9300 . ?
C116 C117 1.380(6) . ?
C117 H117 0.9300 . ?
C117 C118 1.401(6) . ?
C118 C119 1.391(5) . ?
C118 C121 1.481(5) . ?
C119 H119 0.9300 . ?
C119 C120 1.387(5) . ?
C120 H120 0.9300 . ?
C122 H12A 0.9700 . ?
C122 H12B 0.9700 . ?
C122 C123 1.540(7) . ?
C123 H123 0.9800 . ?
C123 C124 1.556(7) . ?
C123 C125 1.447(8) . ?
C124 H12C 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C126 C127 1.465(5) . ?
C127 C128 1.379(5) . ?
C128 H128 0.9300 . ?
C128 C129 1.390(6) . ?
C129 H129 0.9300 . ?
C130 H130 0.9300 . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C132 C133 1.370(7) . ?
C133 H133 0.9300 . ?
C133 C134 1.383(7) . ?
C134 C135 1.472(6) . ?
C136 H13A 0.9700 . ?
C136 H13B 0.9700 . ?
C136 C137 1.517(9) . ?
C137 H137 0.9800 . ?
C137 C138 1.579(9) . ?
C137 C139 1.452(11) . ?
C138 H13C 0.9600 . ?
C138 H13D 0.9600 . ?
C138 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
C139 H13G 0.9600 . ?
C139 H13H 0.9600 . ?
C140 C141 1.481(7) . ?
C141 C142 1.378(6) . ?
C141 C144 1.404(6) . ?
C142 H142 0.9300 . ?
C142 C143 1.375(7) . ?
C143 H143 0.9300 . ?
C143 C146 1.397(6) . ?
C144 H144 0.9300 . ?
C144 C145 1.375(7) . ?
C145 H145 0.9300 . ?
C145 C146 1.400(6) . ?
C146 C147 1.472(6) . ?
C148 H14A 0.9700 . ?
C148 H14B 0.9700 . ?
C148 C149 1.507(7) . ?
C149 H149 0.9800 . ?
C149 C150 1.514(7) . ?
C149 C151 1.516(7) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H15D 0.9600 . ?
C151 H15E 0.9600 . ?
C151 H15F 0.9600 . ?
C152 C153 1.469(6) . ?
C153 C154 1.388(6) . ?
C154 H154 0.9300 . ?
C154 C155 1.382(7) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?
F1 B1 1.393(6) . ?
F2 B1 1.393(5) . ?
F3 B1 1.385(5) . ?
F4 B1 1.399(5) . ?

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
N1 Fe1 N11 99.67(13) . . ?
N1 Fe1 N21 100.37(13) . . ?
N4 Fe1 N1 79.69(14) . . ?
N4 Fe1 N11 89.51(13) . . ?
N4 Fe1 N21 168.69(12) . . ?
N11 Fe1 N21 101.58(13) . . ?
N13 Fe1 N1 169.47(14) . . ?
N13 Fe1 N4 89.79(14) . . ?
N13 Fe1 N11 80.22(13) . . ?
N13 Fe1 N21 89.92(14) . . ?
N23 Fe1 N1 89.58(13) . . ?
N23 Fe1 N4 88.80(13) . . ?
N23 Fe1 N11 170.13(13) . . ?
N23 Fe1 N13 90.06(13) . . ?
N23 Fe1 N21 79.90(13) . . ?
N8 Fe2 N9 79.73(13) . . ?
N8 Fe2 N31 167.81(13) . . ?
N8 Fe2 N41 92.46(13) . . ?
N8 Fe2 N43 87.90(13) . . ?
N9 Fe2 N31 100.95(14) . . ?
N9 Fe2 N41 96.88(14) . . ?
N33 Fe2 N8 87.96(13) . . ?
N33 Fe2 N9 92.51(13) . . ?
N33 Fe2 N31 79.85(13) . . ?
N33 Fe2 N41 170.52(14) . . ?
N33 Fe2 N43 90.46(13) . . ?
N41 Fe2 N31 99.51(13) . . ?
N43 Fe2 N9 167.16(14) . . ?
N43 Fe2 N31 91.87(13) . . ?
N43 Fe2 N41 80.10(14) . . ?
N27 Fe3 N29 80.10(14) . . ?
N27 Fe3 N47 88.41(13) . . ?
N27 Fe3 N49 168.37(14) . . ?
N27 Fe3 N51 90.67(14) . . ?
N27 Fe3 N53 89.60(14) . . ?
N29 Fe3 N49 101.73(14) . . ?
N47 Fe3 N29 89.01(15) . . ?
N47 Fe3 N49 80.17(13) . . ?
N47 Fe3 N51 169.83(15) . . ?
N51 Fe3 N29 100.81(16) . . ?
N51 Fe3 N49 100.19(14) . . ?
N53 Fe3 N29 169.67(14) . . ?
N53 Fe3 N47 89.92(15) . . ?
N53 Fe3 N49 88.21(14) . . ?
N53 Fe3 N51 79.94(16) . . ?
N17 Fe4 N19 79.95(15) . . ?
N17 Fe4 N39 89.84(15) . . ?
N17 Fe4 N59 168.50(15) . . ?
N19 Fe4 N39 99.74(15) . . ?
N19 Fe4 N59 98.88(14) . . ?
N37 Fe4 N17 90.76(14) . . ?
N37 Fe4 N19 170.71(15) . . ?
N37 Fe4 N39 79.78(14) . . ?
N37 Fe4 N57 89.78(14) . . ?
N37 Fe4 N59 90.28(14) . . ?
N57 Fe4 N17 88.63(15) . . ?
N57 Fe4 N19 90.28(15) . . ?
N57 Fe4 N39 169.43(14) . . ?
N57 Fe4 N59 79.92(15) . . ?
N59 Fe4 N39 101.62(15) . . ?
C1 N1 Fe1 127.5(3) . . ?
C1 N1 C4 116.5(3) . . ?
C4 N1 Fe1 115.1(2) . . ?
C2 N2 C1 116.5(3) . . ?
C5 N3 C6 104.5(3) . . ?
C5 N3 C7 128.6(3) . . ?
C6 N3 C7 126.0(3) . . ?
N5 N4 Fe1 131.3(3) . . ?
C5 N4 Fe1 116.6(3) . . ?
C5 N4 N5 110.4(3) . . ?
C6 N5 N4 104.0(3) . . ?
C17 N6 N8 104.9(3) . . ?
C17 N7 C18 126.4(3) . . ?
C22 N7 C17 104.7(3) . . ?
C22 N7 C18 127.9(3) . . ?
N6 N8 Fe2 131.9(2) . . ?
C22 N8 Fe2 116.3(2) . . ?
C22 N8 N6 110.5(3) . . ?
C23 N9 Fe2 115.3(3) . . ?
C23 N9 C24 115.8(4) . . ?
C24 N9 Fe2 128.8(3) . . ?
C25 N10 C24 117.6(4) . . ?
C27 N11 Fe1 127.8(3) . . ?
C27 N11 C30 116.6(3) . . ?
C30 N11 Fe1 114.9(2) . . ?
C28 N12 C27 115.7(4) . . ?
N14 N13 Fe1 131.3(2) . . ?
C31 N13 Fe1 116.2(3) . . ?
C31 N13 N14 110.0(3) . . ?
C36 N14 N13 105.2(3) . . ?
C31 N15 C32 127.1(3) . . ?
C31 N15 C36 104.6(3) . . ?
C36 N15 C32 127.6(3) . . ?
C43 N16 N17 104.6(3) . . ?
N16 N17 Fe4 132.5(3) . . ?
C48 N17 Fe4 115.8(3) . . ?
C48 N17 N16 110.2(3) . . ?
C43 N18 C44 126.6(4) . . ?
C48 N18 C43 104.2(3) . . ?
C48 N18 C44 127.8(3) . . ?
C49 N19 Fe4 114.5(3) . . ?
C52 N19 Fe4 128.4(4) . . ?
C52 N19 C49 116.7(4) . . ?
C51 N20 C52 116.7(4) . . ?
C53 N21 Fe1 128.6(3) . . ?
C53 N21 C56 117.4(3) . . ?
C56 N21 Fe1 113.6(2) . . ?
C53 N22 C54 115.9(4) . . ?
N24 N23 Fe1 131.8(2) . . ?
C57 N23 Fe1 116.9(2) . . ?
C57 N23 N24 110.4(3) . . ?
C58 N24 N23 104.9(3) . . ?
C57 N25 C58 104.2(3) . . ?
C57 N25 C59 128.3(3) . . ?
C58 N25 C59 126.5(3) . . ?
C69 N26 N27 105.4(3) . . ?
N26 N27 Fe3 131.5(3) . . ?
C74 N27 Fe3 116.3(3) . . ?
C74 N27 N26 110.2(3) . . ?
C69 N28 C70 127.6(3) . . ?
C69 N28 C74 104.9(3) . . ?
C74 N28 C70 126.5(4) . . ?
C75 N29 Fe3 114.8(3) . . ?
C78 N29 Fe3 128.1(3) . . ?
C78 N29 C75 116.1(4) . . ?
C77 N30 C78 116.1(4) . . ?
C79 N31 Fe2 129.1(3) . . ?
C79 N31 C82 116.6(3) . . ?
C82 N31 Fe2 114.1(3) . . ?
C79 N32 C80 116.0(4) . . ?
N34 N33 Fe2 131.9(2) . . ?
C83 N33 Fe2 117.0(2) . . ?
C83 N33 N34 109.2(3) . . ?
C88 N34 N33 105.9(3) . . ?
C83 N35 C84 128.0(3) . . ?
C83 N35 C88 104.6(3) . . ?
C88 N35 C84 126.0(3) . . ?
C95 N36 N37 105.0(3) . . ?
N36 N37 Fe4 131.8(3) . . ?
C100 N37 Fe4 117.9(3) . . ?
C100 N37 N36 109.3(3) . . ?
C95 N38 C96 126.6(3) . . ?
C100 N38 C95 103.4(3) . . ?
C100 N38 C96 129.8(3) . . ?
C101 N39 Fe4 114.5(3) . . ?
C104 N39 Fe4 128.4(3) . . ?
C104 N39 C101 116.4(4) . . ?
C103 N40 C104 117.5(4) . . ?
C105 N41 Fe2 129.2(3) . . ?
C105 N41 C108 116.1(4) . . ?
C108 N41 Fe2 114.5(3) . . ?
C106 N42 C105 115.4(4) . . ?
N44 N43 Fe2 132.9(2) . . ?
C109 N43 Fe2 116.4(2) . . ?
C109 N43 N44 108.6(3) . . ?
C114 N44 N43 105.8(3) . . ?
C109 N45 C110 127.8(3) . . ?
C109 N45 C114 104.3(3) . . ?
C114 N45 C110 126.8(3) . . ?
C121 N46 N47 105.1(3) . . ?
N46 N47 Fe3 131.9(3) . . ?
C126 N47 Fe3 116.9(3) . . ?
C126 N47 N46 109.7(3) . . ?
C121 N48 C122 126.0(3) . . ?
C121 N48 C126 104.5(3) . . ?
C126 N48 C122 128.9(3) . . ?
C127 N49 Fe3 114.5(2) . . ?
C130 N49 Fe3 127.6(3) . . ?
C130 N49 C127 116.7(3) . . ?
C130 N50 C129 116.8(4) . . ?
C131 N51 Fe3 126.9(3) . . ?
C131 N51 C134 116.4(4) . . ?
C134 N51 Fe3 115.2(3) . . ?
C131 N52 C132 116.2(4) . . ?
N54 N53 Fe3 132.4(3) . . ?
C135 N53 Fe3 116.6(3) . . ?
C135 N53 N54 110.2(4) . . ?
C140 N54 N53 105.2(4) . . ?
C135 N55 C136 128.9(4) . . ?
C135 N55 C140 104.5(4) . . ?
C140 N55 C136 125.7(4) . . ?
C147 N56 N57 104.9(3) . . ?
N56 N57 Fe4 132.3(3) . . ?
C152 N57 Fe4 117.0(3) . . ?
C152 N57 N56 109.9(3) . . ?
C147 N58 C148 125.9(4) . . ?
C152 N58 C147 105.4(3) . . ?
C152 N58 C148 128.0(4) . . ?
C153 N59 Fe4 115.6(3) . . ?
C153 N59 C156 116.3(3) . . ?
C156 N59 Fe4 127.9(3) . . ?
C156 N60 C155 116.4(4) . . ?
N1 C1 N2 125.3(4) . . ?
N1 C1 H1 117.3 . . ?
N2 C1 H1 117.3 . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.9(4) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 H3 121.4 . . ?
N1 C4 C5 109.8(3) . . ?
C3 C4 N1 121.6(4) . . ?
C3 C4 C5 128.6(4) . . ?
N3 C5 C4 134.7(4) . . ?
N4 C5 N3 109.0(3) . . ?
N4 C5 C4 116.3(3) . . ?
N3 C6 C11 123.7(3) . . ?
N5 C6 N3 112.0(3) . . ?
N5 C6 C11 124.1(4) . . ?
N3 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
N3 C7 C8 113.5(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8 108.2 . . ?
C7 C8 C10 108.8(4) . . ?
C9 C8 C7 113.0(4) . . ?
C9 C8 H8 108.2 . . ?
C9 C8 C10 110.2(4) . . ?
C10 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 118.3(3) . . ?
C12 C11 C16 120.5(3) . . ?
C16 C11 C6 121.2(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C17 116.8(3) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 C17 122.3(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
N6 C17 N7 111.6(3) . . ?
N6 C17 C14 123.2(3) . . ?
N7 C17 C14 124.9(3) . . ?
N7 C18 H18A 109.2 . . ?
N7 C18 H18B 109.2 . . ?
N7 C18 C19 112.0(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19 107.9 . . ?
C18 C19 C21 107.9(4) . . ?
C20 C19 C18 113.2(4) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 111.8(4) . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 135.4(4) . . ?
N8 C22 N7 108.4(3) . . ?
N8 C22 C23 116.2(3) . . ?
N9 C23 C22 111.1(3) . . ?
N9 C23 C26 122.0(4) . . ?
C26 C23 C22 126.9(4) . . ?
N9 C24 H24 117.1 . . ?
N10 C24 N9 125.8(4) . . ?
N10 C24 H24 117.1 . . ?
N10 C25 H25 118.7 . . ?
N10 C25 C26 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
C23 C26 C25 116.1(4) . . ?
C23 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
N11 C27 H27 117.2 . . ?
N12 C27 N11 125.6(4) . . ?
N12 C27 H27 117.2 . . ?
N12 C28 H28 118.2 . . ?
N12 C28 C29 123.6(4) . . ?
C29 C28 H28 118.2 . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.2(4) . . ?
C30 C29 H29 121.4 . . ?
N11 C30 C29 121.2(4) . . ?
N11 C30 C31 110.8(3) . . ?
C29 C30 C31 128.0(4) . . ?
N13 C31 N15 108.6(3) . . ?
N13 C31 C30 115.2(4) . . ?
N15 C31 C30 136.2(4) . . ?
N15 C32 H32A 109.5 . . ?
N15 C32 H32B 109.5 . . ?
N15 C32 C33 110.9(4) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C35 108.3(5) . . ?
C34 C33 C32 112.4(4) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 111.4(5) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N14 C36 N15 111.6(3) . . ?
N14 C36 C37 123.0(3) . . ?
N15 C36 C37 125.4(4) . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 C42 120.5(4) . . ?
C42 C37 C36 119.3(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C43 118.9(4) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 C43 120.7(4) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 120.6 . . ?
C41 C42 C37 118.7(4) . . ?
C41 C42 H42 120.6 . . ?
N16 C43 N18 111.7(4) . . ?
N16 C43 C40 121.6(4) . . ?
N18 C43 C40 126.5(4) . . ?
N18 C44 H44A 109.2 . . ?
N18 C44 H44B 109.2 . . ?
N18 C44 C45 112.0(4) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45 107.9 . . ?
C46 C45 C44 111.2(4) . . ?
C46 C45 H45 107.9 . . ?
C46 C45 C47 112.2(5) . . ?
C47 C45 C44 109.5(4) . . ?
C47 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N17 C48 N18 109.2(4) . . ?
N17 C48 C49 116.9(4) . . ?
N18 C48 C49 133.9(4) . . ?
N19 C49 C48 109.9(4) . . ?
C50 C49 N19 121.0(4) . . ?
C50 C49 C48 129.1(5) . . ?
C49 C50 H50 121.5 . . ?
C49 C50 C51 117.0(5) . . ?
C51 C50 H50 121.5 . . ?
N20 C51 C50 123.5(5) . . ?
N20 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
N19 C52 N20 125.0(5) . . ?
N19 C52 H52 117.5 . . ?
N20 C52 H52 117.5 . . ?
N21 C53 N22 126.5(4) . . ?
N21 C53 H53 116.7 . . ?
N22 C53 H53 116.7 . . ?
N22 C54 H54 118.3 . . ?
N22 C54 C55 123.4(4) . . ?
C55 C54 H54 118.3 . . ?
C54 C55 H55 121.5 . . ?
C54 C55 C56 117.0(4) . . ?
C56 C55 H55 121.5 . . ?
N21 C56 C55 119.8(4) . . ?
N21 C56 C57 111.5(3) . . ?
C55 C56 C57 128.6(3) . . ?
N23 C57 N25 108.2(3) . . ?
N23 C57 C56 116.0(3) . . ?
N25 C57 C56 135.7(3) . . ?
N24 C58 N25 112.3(3) . . ?
N24 C58 C63 123.3(3) . . ?
N25 C58 C63 124.1(3) . . ?
N25 C59 H59A 109.1 . . ?
N25 C59 H59B 109.1 . . ?
N25 C59 C60 112.7(3) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60 108.6 . . ?
C59 C60 C61 112.4(4) . . ?
C59 C60 C62 107.4(4) . . ?
C61 C60 H60 108.6 . . ?
C61 C60 C62 111.1(4) . . ?
C62 C60 H60 108.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 118.7(3) . . ?
C64 C63 C68 120.5(4) . . ?
C68 C63 C58 120.6(4) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(4) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.3(4) . . ?
C66 C65 H65 120.9 . . ?
C65 C66 C67 120.8(4) . . ?
C65 C66 C69 118.9(4) . . ?
C67 C66 C69 120.0(4) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(4) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 H68 120.9 . . ?
C67 C68 C63 118.2(4) . . ?
C67 C68 H68 120.9 . . ?
N26 C69 N28 111.6(3) . . ?
N26 C69 C66 121.6(4) . . ?
N28 C69 C66 126.7(4) . . ?
N28 C70 H70A 109.1 . . ?
N28 C70 H70B 109.1 . . ?
N28 C70 C71 112.5(4) . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
C70 C71 H71 108.1 . . ?
C70 C71 C73 106.5(5) . . ?
C72 C71 C70 112.4(4) . . ?
C72 C71 H71 108.1 . . ?
C72 C71 C73 113.5(5) . . ?
C73 C71 H71 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N27 C74 N28 107.8(4) . . ?
N27 C74 C75 116.6(3) . . ?
N28 C74 C75 135.3(4) . . ?
N29 C75 C74 110.2(4) . . ?
N29 C75 C76 121.4(4) . . ?
C76 C75 C74 128.4(4) . . ?
C75 C76 H76 121.7 . . ?
C77 C76 C75 116.6(4) . . ?
C77 C76 H76 121.7 . . ?
N30 C77 C76 123.9(5) . . ?
N30 C77 H77 118.0 . . ?
C76 C77 H77 118.0 . . ?
N29 C78 H78 117.1 . . ?
N30 C78 N29 125.8(4) . . ?
N30 C78 H78 117.1 . . ?
N31 C79 H79 116.8 . . ?
N32 C79 N31 126.4(4) . . ?
N32 C79 H79 116.8 . . ?
N32 C80 H80 118.0 . . ?
N32 C80 C81 124.0(4) . . ?
C81 C80 H80 118.0 . . ?
C80 C81 H81 121.9 . . ?
C80 C81 C82 116.2(4) . . ?
C82 C81 H81 121.9 . . ?
N31 C82 C81 120.8(4) . . ?
N31 C82 C83 111.0(3) . . ?
C81 C82 C83 128.2(3) . . ?
N33 C83 N35 109.0(3) . . ?
N33 C83 C82 115.9(3) . . ?
N35 C83 C82 135.1(3) . . ?
N35 C84 H84A 109.1 . . ?
N35 C84 H84B 109.1 . . ?
N35 C84 C85 112.5(3) . . ?
H84A C84 H84B 107.8 . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C84 C85 H85 108.4 . . ?
C84 C85 C86 112.5(4) . . ?
C84 C85 C87 108.4(4) . . ?
C86 C85 H85 108.4 . . ?
C86 C85 C87 110.8(4) . . ?
C87 C85 H85 108.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N34 C88 N35 111.3(3) . . ?
N34 C88 C89 122.3(3) . . ?
N35 C88 C89 126.2(3) . . ?
C90 C89 C88 120.3(3) . . ?
C90 C89 C94 120.7(4) . . ?
C94 C89 C88 119.1(4) . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.4(4) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 120.2 . . ?
C92 C91 C90 119.6(4) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 C93 120.9(4) . . ?
C91 C92 C95 120.6(4) . . ?
C93 C92 C95 118.4(4) . . ?
C92 C93 H93 120.3 . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 H93 120.3 . . ?
C89 C94 H94 120.0 . . ?
C93 C94 C89 120.0(4) . . ?
C93 C94 H94 120.0 . . ?
N36 C95 N38 112.6(3) . . ?
N36 C95 C92 122.5(4) . . ?
N38 C95 C92 124.9(4) . . ?
N38 C96 H96A 109.1 . . ?
N38 C96 H96B 109.1 . . ?
N38 C96 C97 112.6(4) . . ?
H96A C96 H96B 107.8 . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C96 C97 H97 108.4 . . ?
C96 C97 C98 107.2(4) . . ?
C98 C97 H97 108.4 . . ?
C99 C97 C96 112.5(4) . . ?
C99 C97 H97 108.4 . . ?
C99 C97 C98 112.0(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N37 C100 N38 109.7(3) . . ?
N37 C100 C101 114.7(4) . . ?
N38 C100 C101 135.6(4) . . ?
N39 C101 C100 110.9(4) . . ?
N39 C101 C102 121.5(4) . . ?
C102 C101 C100 127.5(4) . . ?
C101 C102 H102 121.6 . . ?
C101 C102 C103 116.7(5) . . ?
C103 C102 H102 121.6 . . ?
N40 C103 C102 122.2(5) . . ?
N40 C103 H103 118.9 . . ?
C102 C103 H103 118.9 . . ?
N39 C104 N40 125.7(4) . . ?
N39 C104 H104 117.2 . . ?
N40 C104 H104 117.2 . . ?
N41 C105 N42 126.7(5) . . ?
N41 C105 H105 116.6 . . ?
N42 C105 H105 116.6 . . ?
N42 C106 H106 118.2 . . ?
N42 C106 C107 123.6(5) . . ?
C107 C106 H106 118.2 . . ?
C106 C107 H107 121.8 . . ?
C106 C107 C108 116.5(5) . . ?
C108 C107 H107 121.8 . . ?
N41 C108 C107 121.7(4) . . ?
N41 C108 C109 111.7(4) . . ?
C107 C108 C109 126.6(4) . . ?
N43 C109 N45 110.6(3) . . ?
N43 C109 C108 114.5(4) . . ?
N45 C109 C108 134.9(4) . . ?
N45 C110 H11A 109.3 . . ?
N45 C110 H11B 109.3 . . ?
N45 C110 C111 111.8(3) . . ?
H11A C110 H11B 107.9 . . ?
C111 C110 H11A 109.3 . . ?
C111 C110 H11B 109.3 . . ?
C110 C111 H111 108.4 . . ?
C112 C111 C110 107.8(3) . . ?
C112 C111 H111 108.4 . . ?
C113 C111 C110 111.7(3) . . ?
C113 C111 H111 108.4 . . ?
C113 C111 C112 112.1(4) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11F C113 H11G 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
N44 C114 N45 110.6(3) . . ?
N44 C114 C115 124.1(3) . . ?
N45 C114 C115 124.9(3) . . ?
C116 C115 C114 118.7(3) . . ?
C120 C115 C114 121.5(3) . . ?
C120 C115 C116 119.8(3) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120.3(4) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 120.1 . . ?
C116 C117 C118 119.7(4) . . ?
C118 C117 H117 120.1 . . ?
C117 C118 C121 117.7(3) . . ?
C119 C118 C117 120.0(4) . . ?
C119 C118 C121 122.2(4) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0(4) . . ?
C120 C119 H119 120.0 . . ?
C115 C120 H120 119.9 . . ?
C119 C120 C115 120.2(3) . . ?
C119 C120 H120 119.9 . . ?
N46 C121 N48 111.6(3) . . ?
N46 C121 C118 123.2(3) . . ?
N48 C121 C118 125.1(4) . . ?
N48 C122 H12A 109.5 . . ?
N48 C122 H12B 109.5 . . ?
N48 C122 C123 110.5(4) . . ?
H12A C122 H12B 108.1 . . ?
C123 C122 H12A 109.5 . . ?
C123 C122 H12B 109.5 . . ?
C122 C123 H123 106.7 . . ?
C122 C123 C124 106.7(5) . . ?
C124 C123 H123 106.7 . . ?
C125 C123 C122 116.9(5) . . ?
C125 C123 H123 106.7 . . ?
C125 C123 C124 112.6(5) . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12D 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C125 H12F 109.5 . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
H12F C125 H12G 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
N47 C126 N48 109.0(3) . . ?
N47 C126 C127 115.5(4) . . ?
N48 C126 C127 135.5(4) . . ?
N49 C127 C126 111.2(3) . . ?
N49 C127 C128 121.2(4) . . ?
C128 C127 C126 127.5(4) . . ?
C127 C128 H128 121.5 . . ?
C127 C128 C129 117.0(4) . . ?
C129 C128 H128 121.5 . . ?
N50 C129 C128 122.0(4) . . ?
N50 C129 H129 119.0 . . ?
C128 C129 H129 119.0 . . ?
N49 C130 H130 117.0 . . ?
N50 C130 N49 126.1(4) . . ?
N50 C130 H130 117.0 . . ?
N51 C131 H131 117.3 . . ?
N52 C131 N51 125.4(5) . . ?
N52 C131 H131 117.3 . . ?
N52 C132 H132 118.0 . . ?
N52 C132 C133 123.9(5) . . ?
C133 C132 H132 118.0 . . ?
C132 C133 H133 121.8 . . ?
C132 C133 C134 116.5(5) . . ?
C134 C133 H133 121.8 . . ?
N51 C134 C133 121.4(4) . . ?
N51 C134 C135 109.5(4) . . ?
C133 C134 C135 129.1(5) . . ?
N53 C135 N55 108.8(4) . . ?
N53 C135 C134 115.8(4) . . ?
N55 C135 C134 135.4(4) . . ?
N55 C136 H13A 109.2 . . ?
N55 C136 H13B 109.2 . . ?
N55 C136 C137 112.0(4) . . ?
H13A C136 H13B 107.9 . . ?
C137 C136 H13A 109.2 . . ?
C137 C136 H13B 109.2 . . ?
C136 C137 H137 107.0 . . ?
C136 C137 C138 105.6(6) . . ?
C138 C137 H137 107.0 . . ?
C139 C137 C136 117.3(8) . . ?
C139 C137 H137 107.0 . . ?
C139 C137 C138 112.3(7) . . ?
C137 C138 H13C 109.5 . . ?
C137 C138 H13D 109.5 . . ?
C137 C138 H13E 109.5 . . ?
H13C C138 H13D 109.5 . . ?
H13C C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C137 C139 H13F 109.5 . . ?
C137 C139 H13G 109.5 . . ?
C137 C139 H13H 109.5 . . ?
H13F C139 H13G 109.5 . . ?
H13F C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
N54 C140 N55 111.4(4) . . ?
N54 C140 C141 121.6(4) . . ?
N55 C140 C141 127.0(4) . . ?
C142 C141 C140 120.7(4) . . ?
C142 C141 C144 120.0(5) . . ?
C144 C141 C140 119.1(4) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 C141 120.6(4) . . ?
C143 C142 H142 119.7 . . ?
C142 C143 H143 119.9 . . ?
C142 C143 C146 120.1(4) . . ?
C146 C143 H143 119.9 . . ?
C141 C144 H144 120.3 . . ?
C145 C144 C141 119.5(4) . . ?
C145 C144 H144 120.3 . . ?
C144 C145 H145 119.7 . . ?
C144 C145 C146 120.6(4) . . ?
C146 C145 H145 119.7 . . ?
C143 C146 C145 119.2(4) . . ?
C143 C146 C147 119.6(4) . . ?
C145 C146 C147 121.2(4) . . ?
N56 C147 N58 111.1(4) . . ?
N56 C147 C146 122.8(4) . . ?
N58 C147 C146 126.0(4) . . ?
N58 C148 H14A 109.1 . . ?
N58 C148 H14B 109.1 . . ?
N58 C148 C149 112.6(4) . . ?
H14A C148 H14B 107.8 . . ?
C149 C148 H14A 109.1 . . ?
C149 C148 H14B 109.1 . . ?
C148 C149 H149 107.3 . . ?
C148 C149 C150 109.9(5) . . ?
C148 C149 C151 113.6(5) . . ?
C150 C149 H149 107.3 . . ?
C150 C149 C151 111.0(4) . . ?
C151 C149 H149 107.3 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N57 C152 N58 108.7(4) . . ?
N57 C152 C153 115.6(4) . . ?
N58 C152 C153 135.7(4) . . ?
N59 C153 C152 110.6(3) . . ?
N59 C153 C154 122.5(4) . . ?
C154 C153 C152 126.8(4) . . ?
C153 C154 H154 122.3 . . ?
C155 C154 C153 115.3(4) . . ?
C155 C154 H154 122.3 . . ?
N60 C155 C154 124.1(4) . . ?
N60 C155 H155 118.0 . . ?
C154 C155 H155 117.9 . . ?
N59 C156 H156 117.4 . . ?
N60 C156 N59 125.3(4) . . ?
N60 C156 H156 117.4 . . ?
F1 B1 F2 109.3(4) . . ?
F1 B1 F4 109.8(3) . . ?
F2 B1 F4 108.4(4) . . ?
F3 B1 F1 110.1(4) . . ?
F3 B1 F2 109.9(3) . . ?
F3 B1 F4 109.3(4) . . ?

_olex2_submission_original_sample_id SS92
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.445 0.019 0.038 6550 2107 ' '
2 0.460 0.442 0.164 16 3 ' '
3 0.089 0.940 0.189 19 4 ' '
4 0.298 0.342 0.189 16 3 ' '
5 0.934 0.833 0.231 14 4 ' '
6 0.566 0.333 0.269 14 4 ' '
7 0.411 0.440 0.311 19 5 ' '
8 0.202 0.842 0.310 16 4 ' '
9 0.040 0.942 0.335 16 4 ' '
10 0.960 0.058 0.664 16 2 ' '
11 0.589 0.560 0.689 19 3 ' '
12 0.798 0.158 0.689 17 2 ' '
13 0.434 0.667 0.731 14 5 ' '
14 0.066 0.167 0.769 14 4 ' '
15 0.911 0.060 0.811 19 4 ' '
16 0.702 0.658 0.810 16 4 ' '
17 0.540 0.558 0.835 16 4 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by vapour diffusion of Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ss10-copy
_database_code_depnum_ccdc_archive 'CCDC 1913956'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'ditopic triazole-pyrimidine ligand (para)'
_chemical_name_systematic        SS10
_chemical_formula_moiety         'C26 H28 N10'
_chemical_formula_sum            'C26 H28 N10'
_chemical_formula_weight         480.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.6375(7)
_cell_length_b                   6.4752(2)
_cell_length_c                   15.2392(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.216(3)
_cell_angle_gamma                90
_cell_volume                     2452.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.9180
_cell_measurement_theta_min      5.8444
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.918
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Supernova
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2189
_reflns_number_total             2487
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.058
_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)+(0.0434P)²+2.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
H1 H 0.4551(7) 0.112(3) 0.6619(11) 0.028(4) Uiso 1 1 d . . . . .
H10A H 0.6483(6) 0.344(2) 0.6115(10) 0.020(4) Uiso 1 1 d . . . . .
H10B H 0.5839(6) 0.302(2) 0.6061(10) 0.018(4) Uiso 1 1 d . . . . .
H8 H 0.6647(6) 0.409(2) 0.4799(10) 0.019(4) Uiso 1 1 d . . . . .
H9 H 0.7368(6) 0.599(3) 0.4516(10) 0.020(4) Uiso 1 1 d . . . . .
H2 H 0.4130(7) -0.219(3) 0.6478(12) 0.032(4) Uiso 1 1 d . . . . .
H11 H 0.6106(6) 0.095(3) 0.7387(10) 0.021(4) Uiso 1 1 d . . . . .
H13A H 0.6515(7) 0.503(3) 0.7600(12) 0.034(5) Uiso 1 1 d . . . . .
H13B H 0.6329(7) 0.374(3) 0.8434(13) 0.038(5) Uiso 1 1 d . . . . .
H13C H 0.5870(8) 0.452(3) 0.7511(14) 0.047(5) Uiso 1 1 d . . . . .
H3 H 0.4593(7) -0.498(3) 0.5942(12) 0.034(5) Uiso 1 1 d . . . . .
H12A H 0.7202(8) 0.232(3) 0.7501(13) 0.045(5) Uiso 1 1 d . . . . .
H12B H 0.6987(7) -0.005(3) 0.7313(14) 0.042(5) Uiso 1 1 d . . . . .
H12C H 0.7008(7) 0.093(3) 0.8280(13) 0.038(5) Uiso 1 1 d . . . . .
C5 C 0.59200(5) -0.1200(2) 0.56367(8) 0.0171(3) Uani 1 1 d . . . . .
C4 C 0.54135(5) -0.1462(2) 0.59237(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.47173(5) -0.0103(2) 0.64053(9) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.62076(5) 0.2426(2) 0.62575(8) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.69964(5) 0.3421(2) 0.48861(8) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.70707(5) 0.1370(2) 0.51700(8) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.74222(5) 0.4539(2) 0.47180(8) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.66261(5) 0.0053(2) 0.52921(8) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.44711(5) -0.2008(2) 0.63296(9) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.63511(5) 0.2008(2) 0.72743(8) 0.0209(3) Uani 1 1 d . . . . .
C13 C 0.62597(7) 0.3991(3) 0.77485(10) 0.0304(3) Uani 1 1 d . . . . .
C3 C 0.47395(6) -0.3625(2) 0.60366(10) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.69254(6) 0.1214(3) 0.76161(10) 0.0331(4) Uani 1 1 d . . . . .
N3 N 0.61076(4) -0.26393(17) 0.51829(7) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.52164(5) -0.33841(18) 0.58406(8) 0.0242(3) Uani 1 1 d . . . . .
N4 N 0.65565(4) -0.18414(17) 0.49656(7) 0.0199(2) Uani 1 1 d . . . . .
N5 N 0.62339(4) 0.05475(16) 0.57231(7) 0.0155(2) Uani 1 1 d . . . . .
N1 N 0.51915(4) 0.02094(18) 0.61973(7) 0.0203(2) 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
C5 C4 1.4783(17) . ?
C5 N3 1.3198(17) . ?
C5 N5 1.3756(16) . ?
C4 N2 1.3375(18) . ?
C4 N1 1.3364(17) . ?
C1 C2 1.377(2) . ?
C1 N1 1.3449(17) . ?
C10 C11 1.5262(17) . ?
C10 N5 1.4744(16) . ?
C8 C7 1.3951(19) . ?
C8 C9 1.3852(18) . ?
C7 C9 1.3991(17) 7_656 ?
C7 C6 1.4716(17) . ?
C6 N4 1.3191(17) . ?
C6 N5 1.3674(15) . ?
C2 C3 1.386(2) . ?
C11 C13 1.520(2) . ?
C11 C12 1.525(2) . ?
C3 N2 1.3371(18) . ?
N3 N4 1.3741(15) . ?

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 C5 C4 122.23(11) . . ?
N3 C5 N5 110.56(11) . . ?
N5 C5 C4 127.01(11) . . ?
N2 C4 C5 114.71(11) . . ?
N1 C4 C5 118.13(11) . . ?
N1 C4 N2 127.10(12) . . ?
N1 C1 C2 122.50(13) . . ?
N5 C10 C11 112.48(11) . . ?
C9 C8 C7 120.08(12) . . ?
C8 C7 C9 119.37(12) . 7_656 ?
C8 C7 C6 122.69(11) . . ?
C9 C7 C6 117.78(11) 7_656 . ?
C8 C9 C7 120.55(12) . 7_656 ?
N4 C6 C7 121.91(11) . . ?
N4 C6 N5 110.58(11) . . ?
N5 C6 C7 127.50(11) . . ?
C1 C2 C3 116.73(12) . . ?
C13 C11 C10 107.83(12) . . ?
C13 C11 C12 111.79(12) . . ?
C12 C11 C10 112.23(11) . . ?
N2 C3 C2 122.53(13) . . ?
C5 N3 N4 107.16(11) . . ?
C3 N2 C4 115.61(12) . . ?
C6 N4 N3 107.61(10) . . ?
C5 N5 C10 128.77(10) . . ?
C6 N5 C5 104.08(10) . . ?
C6 N5 C10 126.68(10) . . ?
C4 N1 C1 115.50(12) . . ?

_olex2_submission_original_sample_id SS10
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PUBL002_GLOBAL              
;
PROBLEM: The contact author?s address is missing,
RESPONSE: Professor Sally Brooker, University of Otago
          Dunedin 9054, New Zealand
;
_vrf_PUBL005_GLOBAL              
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE:       sbrooker@chemistry.otago.ac.nz
;
_vrf_PUBL006_GLOBAL              
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: Dalton Transactions
;
_vrf_PUBL008_GLOBAL              
;
PROBLEM: _publ_section_title is missing. Title of paper.
RESPONSE: Dinuclear helicate and tetranuclear cage assembly using 
          appropriately designed ditopic triazole-azine ligands
;
_vrf_PUBL009_GLOBAL              
;
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
RESPONSE: Sandhya Singh, Ross W. Hogue, Humphrey L. C. Feltham 
          and Sally Brooker
;
_vrf_PUBL010_GLOBAL              
;
PROBLEM: _publ_author_address is missing. Author(s) address(es).
RESPONSE: Professor Sally Brooker and co-workers, University of Otago
          Dunedin 9054, New Zealand
;
_vrf_PUBL012_GLOBAL              
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: paper about to be submitted; this will be available later
;
_vrf_PLAT934_ss231_l3            
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
RESPONSE: The top two outliers are copied below. There is no good reason
          to OMIT them.
     h   k   l   Fo^2      Fc^2   Error/esd  Fc/Fc(max)  Resolution(A)

     0   1   4   1596.67   24.94    15.19       0.019       6.13
     2   2   4   1036.54   81.06     9.83       0.033       3.15

;
_vrf_PLAT990_ss89                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: SQUEEZE was indeed applied. For details see the ESI file.
;
_vrf_PLAT910_ss92                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: They were not OMIT-ed so were not collected.
;
_vrf_PLAT934_ss92                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
RESPONSE: Again there is no reason to OMIT these reflections.
;
_vrf_PLAT990_ss92                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: SQUEEZE was indeed applied. For details see the ESI file.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ss-13
_database_code_depnum_ccdc_archive 'CCDC 1913955'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'ditopic triazole-pyrimidine ligand (meta)'
_chemical_name_systematic        SS13
_chemical_formula_moiety         'C26 H28 N10'
_chemical_formula_sum            'C26 H28 N10'
_chemical_formula_weight         480.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.3326(2)
_cell_length_b                   25.1899(7)
_cell_length_c                   8.0053(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.628(5)
_cell_angle_gamma                90
_cell_volume                     1187.08(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.5950
_cell_measurement_theta_min      5.9490
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.709
_diffrn_reflns_theta_min         3.509
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00    5.00    --  -38.50  38.00 -60.00   92
  2  ω      1.00  82.00   1.00    5.00    --   43.71 -99.00  60.00   81
  3  ω     14.00 115.00   1.00    5.00    --   43.71  77.00 150.00  101
  4  ω     28.00 109.00   1.00   20.00    --  107.34 -95.00  30.00   81
  5  ω     34.00 128.00   1.00   20.00    --  107.34 -30.00 -30.00   94
  6  ω     94.00 177.00   1.00   20.00    --  107.34 125.00  90.00   83
  7  ω     81.00 176.00   1.00   20.00    --  107.34  61.00 -90.00   95
  8  ω     28.00 109.00   1.00   20.00    --  107.34 -95.00 150.00   81
  9  ω     77.00 178.00   1.00   20.00    --  107.34  77.00 -30.00  101
 10  ω     19.00 112.00   1.00    5.00    --   43.71  57.00-150.00   93
 11  ω     14.00 115.00   1.00    5.00    --   43.71  77.00  30.00  101
 12  ω     19.00 112.00   1.00    5.00    --   43.71  57.00 -60.00   93
 13  ω     86.00 178.00   1.00   20.00    --  107.34  30.00-150.00   92
 14  ω     86.00 178.00   1.00   20.00    --  107.34  30.00 150.00   92
 15  ω     28.00 109.00   1.00   20.00    --  107.34 -95.00-120.00   81
 16  ω     81.00 137.00   1.00   20.00    --  107.34  61.00  90.00   56
 17  ω     85.00 177.00   1.00   20.00    --  107.34  45.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1918
_reflns_number_total             2436
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.228
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.157
_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)+(0.0558P)²+0.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
N1 N 0.0737(2) 0.51518(6) 0.7515(2) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.2891(3) 0.43663(6) 0.8712(2) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.3209(2) 0.58870(6) 0.4790(2) 0.0255(3) Uani 1 1 d . . . . .
N4 N 0.2479(2) 0.63608(5) 0.3894(2) 0.0245(3) Uani 1 1 d . . . . .
N5 N 0.0287(2) 0.61677(5) 0.54167(19) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.1156(3) 0.46957(7) 0.8434(3) 0.0291(4) Uani 1 1 d . . . . .
H1 H 0.008334 0.459507 0.894936 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4398(3) 0.45201(7) 0.7995(3) 0.0281(4) Uani 1 1 d . . . . .
H2 H 0.566991 0.429844 0.814844 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4182(3) 0.49864(7) 0.7045(3) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.529072 0.509229 0.657248 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2269(3) 0.52957(6) 0.6807(2) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.1901(3) 0.57806(6) 0.5697(2) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.0736(3) 0.65190(6) 0.4288(2) 0.0212(4) Uani 1 1 d . . . . .
C7 C -0.0526(3) 0.70188(6) 0.3666(2) 0.0207(4) Uani 1 1 d . . . . .
C8 C -0.2878(3) 0.70225(6) 0.2754(2) 0.0247(4) Uani 1 1 d . . . . .
H8 H -0.368655 0.669690 0.244826 0.030 Uiso 1 1 calc R . . . .
C9 C -0.4037(4) 0.750000 0.2292(4) 0.0272(6) Uani 1 2 d S T P . .
H9 H -0.563371 0.750000 0.165624 0.033 Uiso 1 2 calc RS T P . .
C10 C 0.0651(4) 0.750000 0.4100(3) 0.0202(5) Uani 1 2 d S T P . .
H10 H 0.225593 0.750000 0.469160 0.024 Uiso 1 2 calc RS T P . .
C11 C -0.1463(3) 0.62351(6) 0.6211(2) 0.0222(4) Uani 1 1 d . . . . .
H11A H -0.164449 0.589587 0.676831 0.027 Uiso 1 1 calc R . . . .
H11B H -0.293219 0.631902 0.524278 0.027 Uiso 1 1 calc R . . . .
C12 C -0.0889(3) 0.66729(7) 0.7626(3) 0.0290(4) Uani 1 1 d . . . . .
H12 H -0.065409 0.701230 0.707015 0.035 Uiso 1 1 calc R . . . .
C13 C -0.2917(4) 0.67388(8) 0.8204(3) 0.0375(5) Uani 1 1 d . . . . .
H13A H -0.427360 0.682572 0.715372 0.056 Uiso 1 1 calc GR . . . .
H13B H -0.260885 0.702598 0.908849 0.056 Uiso 1 1 calc GR . . . .
H13C H -0.317185 0.640715 0.874194 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.1270(4) 0.65442(10) 0.9227(3) 0.0416(5) Uani 1 1 d . . . . .
H14A H 0.106646 0.620958 0.977410 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.158575 0.683026 1.011555 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.254670 0.650992 0.882063 0.062 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
N1 C1 1.337(2) . ?
N1 C4 1.341(2) . ?
N2 C1 1.329(2) . ?
N2 C2 1.339(2) . ?
N3 N4 1.3814(19) . ?
N3 C5 1.315(2) . ?
N4 C6 1.316(2) . ?
N5 C5 1.370(2) . ?
N5 C6 1.368(2) . ?
N5 C11 1.477(2) . ?
C2 C3 1.379(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.478(2) . ?
C6 C7 1.476(2) . ?
C7 C8 1.396(2) . ?
C7 C10 1.3981(19) . ?
C8 C9 1.386(2) . ?
C11 C12 1.525(2) . ?
C12 C13 1.527(3) . ?
C12 C14 1.525(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 115.92(15) . . ?
C1 N2 C2 115.06(16) . . ?
C5 N3 N4 107.71(13) . . ?
C6 N4 N3 106.69(14) . . ?
C5 N5 C11 130.11(14) . . ?
C6 N5 C5 104.15(13) . . ?
C6 N5 C11 125.60(13) . . ?
N2 C1 N1 127.80(17) . . ?
N2 C2 C3 122.78(17) . . ?
C2 C3 C4 117.14(17) . . ?
N1 C4 C3 121.27(16) . . ?
N1 C4 C5 119.95(15) . . ?
C3 C4 C5 118.74(16) . . ?
N3 C5 N5 110.40(14) . . ?
N3 C5 C4 120.58(14) . . ?
N5 C5 C4 129.02(15) . . ?
N4 C6 N5 111.05(14) . . ?
N4 C6 C7 125.14(15) . . ?
N5 C6 C7 123.77(15) . . ?
C8 C7 C6 121.52(14) . . ?
C8 C7 C10 119.50(15) . . ?
C10 C7 C6 118.87(15) . . ?
C9 C8 C7 120.19(16) . . ?
C8 C9 C8 120.4(2) . 4_575 ?
C7 C10 C7 120.2(2) 4_575 . ?
N5 C11 C12 113.06(14) . . ?
C11 C12 C13 107.88(15) . . ?
C14 C12 C11 111.39(16) . . ?
C14 C12 C13 111.24(17) . . ?

_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
;
