# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_pbts160609
_database_code_depnum_ccdc_archive 'CCDC 1530406'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Fe N8, Br'
_chemical_formula_sum            'C60 H68 Br Fe N8'
_chemical_formula_weight         1036.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.9792(10)
_cell_length_b                   29.3525(12)
_cell_length_c                   18.8532(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13269.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7345
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.73

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             4360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55451
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             17156
_reflns_number_gt                9672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.761
_reflns_Friedel_fraction_full    0.841

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17156
_refine_ls_number_parameters     644
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44857(13) 0.21829(12) 0.46442(18) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.47188(15) 0.28874(14) 0.5065(2) 0.0401(9) Uani 1 1 d . . . . .
H2 H 0.4690 0.3202 0.5181 0.048 Uiso 1 1 calc R U . . .
C3 C 0.51709(15) 0.26196(13) 0.5173(2) 0.0378(9) Uani 1 1 d . . . . .
H3 H 0.5515 0.2704 0.5386 0.045 Uiso 1 1 calc R U . . .
C4 C 0.37452(14) 0.27912(12) 0.4628(2) 0.0332(9) Uani 1 1 d . . . . .
C5 C 0.36120(16) 0.29535(13) 0.3954(2) 0.0395(10) Uani 1 1 d . . . . .
C6 C 0.30605(17) 0.30944(16) 0.3847(2) 0.0550(12) Uani 1 1 d . . . . .
H6 H 0.2948 0.3201 0.3394 0.066 Uiso 1 1 calc R U . . .
C7 C 0.26797(16) 0.30795(15) 0.4392(2) 0.0552(12) Uani 1 1 d . . . . .
H7 H 0.2305 0.3169 0.4304 0.066 Uiso 1 1 calc R U . . .
C8 C 0.28292(15) 0.29382(14) 0.5058(2) 0.0450(11) Uani 1 1 d . . . . .
H8 H 0.2561 0.2939 0.5429 0.054 Uiso 1 1 calc R U . . .
C9 C 0.33724(15) 0.27932(13) 0.5195(2) 0.0350(9) Uani 1 1 d . . . . .
C10 C 0.40459(17) 0.30111(16) 0.3373(2) 0.0513(12) Uani 1 1 d . . . . .
H10 H 0.4321 0.2756 0.3415 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4357(2) 0.34591(18) 0.3493(3) 0.0746(15) Uani 1 1 d . . . . .
H11A H 0.4628 0.3505 0.3110 0.112 Uiso 1 1 calc R U . . .
H11B H 0.4552 0.3448 0.3949 0.112 Uiso 1 1 calc R U . . .
H11C H 0.4090 0.3712 0.3496 0.112 Uiso 1 1 calc R U . . .
C12 C 0.3815(2) 0.30100(17) 0.2614(2) 0.0617(13) Uani 1 1 d . . . . .
H12A H 0.3571 0.2745 0.2549 0.093 Uiso 1 1 calc R U . . .
H12B H 0.4125 0.2994 0.2276 0.093 Uiso 1 1 calc R U . . .
H12C H 0.3601 0.3290 0.2533 0.093 Uiso 1 1 calc R U . . .
C13 C 0.35465(16) 0.27037(14) 0.5954(2) 0.0394(10) Uani 1 1 d . . . . .
H13 H 0.3881 0.2500 0.5944 0.047 Uiso 1 1 calc R U . . .
C14 C 0.31079(17) 0.24815(15) 0.6421(2) 0.0494(11) Uani 1 1 d . . . . .
H14A H 0.2790 0.2689 0.6476 0.074 Uiso 1 1 calc R U . . .
H14B H 0.3269 0.2415 0.6887 0.074 Uiso 1 1 calc R U . . .
H14C H 0.2982 0.2197 0.6200 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3721(2) 0.31573(17) 0.6293(2) 0.0633(13) Uani 1 1 d . . . . .
H15A H 0.3996 0.3309 0.5989 0.095 Uiso 1 1 calc R U . . .
H15B H 0.3885 0.3099 0.6760 0.095 Uiso 1 1 calc R U . . .
H15C H 0.3393 0.3354 0.6345 0.095 Uiso 1 1 calc R U . . .
C16 C 0.53310(13) 0.17891(13) 0.48716(19) 0.0304(8) Uani 1 1 d . . . . .
C17 C 0.58667(14) 0.17255(14) 0.5084(2) 0.0397(10) Uani 1 1 d . . . . .
H17 H 0.6085 0.1967 0.5273 0.048 Uiso 1 1 calc R U . . .
C18 C 0.60812(16) 0.12813(16) 0.5008(2) 0.0505(11) Uani 1 1 d . . . . .
H18 H 0.6457 0.1222 0.5139 0.061 Uiso 1 1 calc R U . . .
C19 C 0.57607(16) 0.09341(15) 0.4750(2) 0.0497(11) Uani 1 1 d . . . . .
H19 H 0.5912 0.0636 0.4707 0.060 Uiso 1 1 calc R U . . .
C20 C 0.52008(15) 0.10212(13) 0.4548(2) 0.0387(9) Uani 1 1 d . . . . .
C21 C 0.47831(15) 0.07232(13) 0.4319(2) 0.0415(9) Uani 1 1 d . . . . .
H21 H 0.4850 0.0407 0.4258 0.050 Uiso 1 1 calc R U . . .
C22 C 0.38290(14) 0.05937(12) 0.4121(2) 0.0393(10) Uani 1 1 d . . . . .
C23 C 0.36800(17) 0.03328(14) 0.4721(3) 0.0485(11) Uani 1 1 d . . . . .
C24 C 0.3227(2) 0.00384(16) 0.4658(3) 0.0675(15) Uani 1 1 d . . . . .
H24 H 0.3118 -0.0134 0.5061 0.081 Uiso 1 1 calc R U . . .
C25 C 0.29244(19) -0.00154(17) 0.4028(4) 0.0715(16) Uani 1 1 d . . . . .
C26 C 0.30882(18) 0.02328(16) 0.3470(3) 0.0639(14) Uani 1 1 d . . . . .
H26 H 0.2888 0.0200 0.3038 0.077 Uiso 1 1 calc R U . . .
C27 C 0.35418(16) 0.05419(14) 0.3485(3) 0.0500(11) Uani 1 1 d . . . . .
C28 C 0.3993(2) 0.03487(15) 0.5411(2) 0.0611(13) Uani 1 1 d . . . . .
H28A H 0.3737 0.0283 0.5803 0.092 Uiso 1 1 calc R U . . .
H28B H 0.4155 0.0652 0.5475 0.092 Uiso 1 1 calc R U . . .
H28C H 0.4292 0.0121 0.5405 0.092 Uiso 1 1 calc R U . . .
C29 C 0.2448(2) -0.0352(2) 0.4001(5) 0.135(3) Uani 1 1 d . . . . .
H29A H 0.2366 -0.0462 0.4482 0.202 Uiso 1 1 calc R U . . .
H29B H 0.2551 -0.0611 0.3700 0.202 Uiso 1 1 calc R U . . .
H29C H 0.2116 -0.0203 0.3805 0.202 Uiso 1 1 calc R U . . .
C30 C 0.37123(19) 0.07649(15) 0.2801(2) 0.0564(12) Uani 1 1 d . . . . .
H30A H 0.4063 0.0930 0.2871 0.085 Uiso 1 1 calc R U . . .
H30B H 0.3422 0.0979 0.2651 0.085 Uiso 1 1 calc R U . . .
H30C H 0.3763 0.0531 0.2435 0.085 Uiso 1 1 calc R U . . .
C31 C 0.45029(13) 0.17131(12) 0.32996(19) 0.0290(8) Uani 1 1 d . . . . .
C32 C 0.47612(15) 0.17745(15) 0.2136(2) 0.0437(10) Uani 1 1 d . . . . .
H32 H 0.4990 0.1776 0.1724 0.052 Uiso 1 1 calc R U . . .
C33 C 0.42118(15) 0.18571(14) 0.2159(2) 0.0406(10) Uani 1 1 d . . . . .
H33 H 0.3975 0.1927 0.1770 0.049 Uiso 1 1 calc R U . . .
C34 C 0.55272(14) 0.16180(14) 0.29865(19) 0.0336(9) Uani 1 1 d . . . . .
C35 C 0.58434(14) 0.20017(15) 0.3192(2) 0.0385(10) Uani 1 1 d . . . . .
C36 C 0.64195(15) 0.19368(15) 0.3268(2) 0.0428(10) Uani 1 1 d . . . . .
H36 H 0.6647 0.2184 0.3418 0.051 Uiso 1 1 calc R U . . .
C37 C 0.66561(16) 0.15274(16) 0.3131(2) 0.0478(11) Uani 1 1 d . . . . .
H37 H 0.7049 0.1495 0.3172 0.057 Uiso 1 1 calc R U . . .
C38 C 0.63427(15) 0.11577(15) 0.2934(2) 0.0460(11) Uani 1 1 d . . . . .
H38 H 0.6520 0.0874 0.2848 0.055 Uiso 1 1 calc R U . . .
C39 C 0.57628(14) 0.11943(14) 0.2857(2) 0.0390(9) Uani 1 1 d . . . . .
C40 C 0.55850(16) 0.24669(14) 0.3302(2) 0.0423(10) Uani 1 1 d . . . . .
H40 H 0.5221 0.2424 0.3552 0.051 Uiso 1 1 calc R U . . .
C41 C 0.54675(18) 0.26943(16) 0.2586(2) 0.0536(11) Uani 1 1 d . . . . .
H41A H 0.5817 0.2726 0.2321 0.080 Uiso 1 1 calc R U . . .
H41B H 0.5304 0.2996 0.2665 0.080 Uiso 1 1 calc R U . . .
H41C H 0.5206 0.2506 0.2314 0.080 Uiso 1 1 calc R U . . .
C42 C 0.59416(17) 0.27834(15) 0.3746(2) 0.0526(11) Uani 1 1 d . . . . .
H42A H 0.6051 0.2629 0.4185 0.079 Uiso 1 1 calc R U . . .
H42B H 0.5728 0.3058 0.3862 0.079 Uiso 1 1 calc R U . . .
H42C H 0.6276 0.2868 0.3478 0.079 Uiso 1 1 calc R U . . .
C43 C 0.54319(16) 0.07734(15) 0.2626(2) 0.0522(12) Uani 1 1 d . . . . .
H43 H 0.5041 0.0808 0.2803 0.063 Uiso 1 1 calc R U . . .
C44 C 0.56662(19) 0.03364(16) 0.2926(3) 0.0688(15) Uani 1 1 d . . . . .
H44A H 0.5441 0.0078 0.2763 0.103 Uiso 1 1 calc R U . . .
H44B H 0.5658 0.0350 0.3445 0.103 Uiso 1 1 calc R U . . .
H44C H 0.6052 0.0298 0.2765 0.103 Uiso 1 1 calc R U . . .
C45 C 0.5410(3) 0.0732(2) 0.1816(3) 0.0926(19) Uani 1 1 d . . . . .
H45A H 0.5790 0.0735 0.1625 0.139 Uiso 1 1 calc R U . . .
H45B H 0.5200 0.0989 0.1619 0.139 Uiso 1 1 calc R U . . .
H45C H 0.5226 0.0446 0.1685 0.139 Uiso 1 1 calc R U . . .
C46 C 0.35321(14) 0.18432(12) 0.3173(2) 0.0317(9) Uani 1 1 d . . . . .
C47 C 0.30448(14) 0.19464(14) 0.2803(2) 0.0401(10) Uani 1 1 d . . . . .
H47 H 0.3047 0.1995 0.2305 0.048 Uiso 1 1 calc R U . . .
C48 C 0.25610(17) 0.19750(14) 0.3191(2) 0.0477(10) Uani 1 1 d . . . . .
H48 H 0.2219 0.2045 0.2961 0.057 Uiso 1 1 calc R U . . .
C49 C 0.25717(15) 0.19017(13) 0.3916(2) 0.0421(10) Uani 1 1 d . . . . .
H49 H 0.2241 0.1934 0.4188 0.051 Uiso 1 1 calc R U . . .
C50 C 0.30661(12) 0.17812(11) 0.4242(2) 0.0323(8) Uani 1 1 d . . . . .
C51 C 0.30856(15) 0.16679(13) 0.4993(2) 0.0371(9) Uani 1 1 d . . . . .
H51 H 0.2773 0.1741 0.5281 0.044 Uiso 1 1 calc R U . . .
C52 C 0.34423(16) 0.13197(14) 0.5987(2) 0.0412(10) Uani 1 1 d . . . . .
C53 C 0.29556(17) 0.10912(14) 0.6216(2) 0.0494(11) Uani 1 1 d . . . . .
C54 C 0.29238(19) 0.09472(17) 0.6924(3) 0.0640(14) Uani 1 1 d . . . . .
H54 H 0.2596 0.0795 0.7079 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3348(2) 0.10165(16) 0.7405(3) 0.0578(12) Uani 1 1 d . . . . .
C56 C 0.38430(18) 0.12147(15) 0.7155(2) 0.0497(11) Uani 1 1 d . . . . .
H56 H 0.4149 0.1249 0.7470 0.060 Uiso 1 1 calc R U . . .
C57 C 0.38965(16) 0.13623(13) 0.6460(2) 0.0393(9) Uani 1 1 d . . . . .
C58 C 0.24750(16) 0.09575(14) 0.5735(3) 0.0648(13) Uani 1 1 d . . . . .
H58A H 0.2322 0.0664 0.5890 0.097 Uiso 1 1 calc R U . . .
H58B H 0.2609 0.0931 0.5246 0.097 Uiso 1 1 calc R U . . .
H58C H 0.2184 0.1191 0.5759 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3298(3) 0.0871(2) 0.8166(3) 0.097(2) Uani 1 1 d . . . . .
H59A H 0.2903 0.0834 0.8288 0.145 Uiso 1 1 calc R U . . .
H59B H 0.3465 0.1103 0.8473 0.145 Uiso 1 1 calc R U . . .
H59C H 0.3492 0.0581 0.8234 0.145 Uiso 1 1 calc R U . . .
C60 C 0.44484(15) 0.15446(14) 0.6210(2) 0.0429(10) Uani 1 1 d . . . . .
H60A H 0.4720 0.1526 0.6597 0.064 Uiso 1 1 calc R U . . .
H60B H 0.4405 0.1863 0.6064 0.064 Uiso 1 1 calc R U . . .
H60C H 0.4580 0.1364 0.5806 0.064 Uiso 1 1 calc R U . . .
N1 N 0.43040(11) 0.26229(10) 0.47559(16) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.50252(10) 0.21994(10) 0.49072(15) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.50037(11) 0.14644(10) 0.45999(15) 0.0314(7) Uani 1 1 d . . . . .
N4 N 0.42828(11) 0.09089(9) 0.41928(18) 0.0357(7) Uani 1 1 d . . . . .
N5 N 0.49374(11) 0.16846(10) 0.28383(16) 0.0342(7) Uani 1 1 d . . . . .
N6 N 0.40607(11) 0.18190(10) 0.28648(15) 0.0319(7) Uani 1 1 d . . . . .
N7 N 0.35549(11) 0.17471(10) 0.38736(16) 0.0309(7) Uani 1 1 d . . . . .
N8 N 0.35054(12) 0.14743(11) 0.52788(17) 0.0381(8) Uani 1 1 d . . . . .
Fe1 Fe 0.42839(2) 0.15915(2) 0.42541(3) 0.02900(11) Uani 1 1 d . . . . .
Br1 Br 0.66581(2) 0.28490(2) 0.56740(3) 0.05437(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.379(4) . ?
C1 N2 1.386(4) . ?
C1 Fe1 1.946(4) . ?
C2 C3 1.354(5) . ?
C2 N1 1.390(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.393(5) . ?
C4 C5 1.394(5) . ?
C4 N1 1.448(4) . ?
C5 C6 1.400(5) . ?
C5 C10 1.520(6) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.513(5) . ?
C10 C11 1.528(6) . ?
C10 C12 1.534(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(5) . ?
C13 C15 1.535(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.337(4) . ?
C16 C17 1.358(5) . ?
C16 N2 1.412(4) . ?
C17 C18 1.409(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(5) . ?
C19 H19 0.9500 . ?
C20 N3 1.388(5) . ?
C20 C21 1.398(5) . ?
C21 N4 1.339(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.392(6) . ?
C22 C23 1.412(6) . ?
C22 N4 1.435(5) . ?
C23 C24 1.393(6) . ?
C23 C28 1.503(6) . ?
C24 C25 1.400(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.338(7) . ?
C25 C29 1.513(7) . ?
C26 C27 1.417(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.503(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.360(4) . ?
C31 N6 1.376(4) . ?
C31 Fe1 1.908(4) . ?
C32 C33 1.340(5) . ?
C32 N5 1.416(5) . ?
C32 H32 0.9500 . ?
C33 N6 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C39 1.387(5) . ?
C34 C35 1.412(5) . ?
C34 N5 1.455(4) . ?
C35 C36 1.402(5) . ?
C35 C40 1.514(6) . ?
C36 C37 1.354(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(5) . ?
C38 H38 0.9500 . ?
C39 C43 1.532(6) . ?
C40 C42 1.514(6) . ?
C40 C41 1.533(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.510(6) . ?
C43 C45 1.532(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N7 1.351(5) . ?
C46 C47 1.394(5) . ?
C46 N6 1.396(4) . ?
C47 C48 1.373(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(5) . ?
C49 H49 0.9500 . ?
C50 N7 1.366(4) . ?
C50 C51 1.455(6) . ?
C51 N8 1.276(5) . ?
C51 H51 0.9500 . ?
C52 C57 1.413(5) . ?
C52 C53 1.414(5) . ?
C52 N8 1.418(5) . ?
C53 C54 1.402(6) . ?
C53 C58 1.519(6) . ?
C54 C55 1.378(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.403(6) . ?
C55 C59 1.503(7) . ?
C56 C57 1.386(6) . ?
C56 H56 0.9500 . ?
C57 C60 1.503(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N3 Fe1 1.882(3) . ?
N4 Fe1 2.007(3) . ?
N7 Fe1 1.944(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 C1 N2 102.0(3) . . ?
N1 C1 Fe1 144.5(2) . . ?
N2 C1 Fe1 113.5(2) . . ?
C3 C2 N1 108.1(3) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 105.2(3) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N1 117.9(3) . . ?
C5 C4 N1 118.7(3) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C10 122.5(3) . . ?
C6 C5 C10 120.7(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.3(4) . . ?
C4 C9 C13 123.2(3) . . ?
C8 C9 C13 119.1(4) . . ?
C5 C10 C11 108.8(4) . . ?
C5 C10 C12 115.1(4) . . ?
C11 C10 C12 108.4(4) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 115.6(3) . . ?
C9 C13 C15 108.6(4) . . ?
C14 C13 C15 108.6(3) . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.8(4) . . ?
N3 C16 N2 108.8(3) . . ?
C17 C16 N2 126.5(3) . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N3 C20 C21 111.4(3) . . ?
N3 C20 C19 118.2(3) . . ?
C21 C20 C19 130.4(4) . . ?
N4 C21 C20 116.2(3) . . ?
N4 C21 H21 121.9 . . ?
C20 C21 H21 121.9 . . ?
C27 C22 C23 120.4(4) . . ?
C27 C22 N4 121.8(4) . . ?
C23 C22 N4 117.8(4) . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 C28 118.9(4) . . ?
C22 C23 C28 123.4(4) . . ?
C23 C24 C25 123.1(5) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 C29 123.5(6) . . ?
C24 C25 C29 119.6(6) . . ?
C25 C26 C27 124.0(5) . . ?
C25 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C22 C27 C26 117.8(5) . . ?
C22 C27 C30 123.9(4) . . ?
C26 C27 C30 118.1(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 N6 102.9(3) . . ?
N5 C31 Fe1 143.4(3) . . ?
N6 C31 Fe1 113.1(2) . . ?
C33 C32 N5 107.3(3) . . ?
C33 C32 H32 126.4 . . ?
N5 C32 H32 126.4 . . ?
C32 C33 N6 105.9(3) . . ?
C32 C33 H33 127.1 . . ?
N6 C33 H33 127.1 . . ?
C39 C34 C35 123.0(3) . . ?
C39 C34 N5 118.9(3) . . ?
C35 C34 N5 117.9(3) . . ?
C36 C35 C34 116.7(4) . . ?
C36 C35 C40 120.8(4) . . ?
C34 C35 C40 122.5(3) . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 121.6(4) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 117.0(4) . . ?
C34 C39 C43 124.2(3) . . ?
C38 C39 C43 118.8(4) . . ?
C35 C40 C42 113.5(3) . . ?
C35 C40 C41 110.3(3) . . ?
C42 C40 C41 108.9(3) . . ?
C35 C40 H40 108.0 . . ?
C42 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C39 112.7(3) . . ?
C44 C43 C45 108.6(4) . . ?
C39 C43 C45 111.4(4) . . ?
C44 C43 H43 108.0 . . ?
C39 C43 H43 108.0 . . ?
C45 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C47 124.6(3) . . ?
N7 C46 N6 111.1(3) . . ?
C47 C46 N6 124.3(3) . . ?
C48 C47 C46 117.1(4) . . ?
C48 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
C47 C48 C49 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
N7 C50 C49 121.9(4) . . ?
N7 C50 C51 116.8(3) . . ?
C49 C50 C51 121.3(3) . . ?
N8 C51 C50 122.6(3) . . ?
N8 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C57 C52 C53 119.0(4) . . ?
C57 C52 N8 118.9(4) . . ?
C53 C52 N8 121.9(4) . . ?
C54 C53 C52 118.7(4) . . ?
C54 C53 C58 116.7(4) . . ?
C52 C53 C58 124.5(4) . . ?
C55 C54 C53 122.8(4) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C54 C55 C56 117.7(4) . . ?
C54 C55 C59 121.8(4) . . ?
C56 C55 C59 120.5(5) . . ?
C57 C56 C55 121.7(4) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 119.8(4) . . ?
C56 C57 C60 119.3(4) . . ?
C52 C57 C60 120.8(4) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 125.9(3) . . ?
C2 N1 C4 122.8(3) . . ?
C3 N2 C1 113.5(3) . . ?
C3 N2 C16 130.5(3) . . ?
C1 N2 C16 116.0(3) . . ?
C16 N3 C20 119.7(3) . . ?
C16 N3 Fe1 122.0(2) . . ?
C20 N3 Fe1 118.3(2) . . ?
C21 N4 C22 115.7(3) . . ?
C21 N4 Fe1 113.3(2) . . ?
C22 N4 Fe1 130.6(2) . . ?
C31 N5 C32 111.0(3) . . ?
C31 N5 C34 129.1(3) . . ?
C32 N5 C34 119.7(3) . . ?
C31 N6 C33 112.9(3) . . ?
C31 N6 C46 117.6(3) . . ?
C33 N6 C46 129.3(3) . . ?
C46 N7 C50 116.5(3) . . ?
C46 N7 Fe1 116.5(2) . . ?
C50 N7 Fe1 127.0(2) . . ?
C51 N8 C52 117.2(3) . . ?
N3 Fe1 C31 96.39(13) . . ?
N3 Fe1 N7 177.33(13) . . ?
C31 Fe1 N7 81.70(13) . . ?
N3 Fe1 C1 79.51(14) . . ?
C31 Fe1 C1 96.96(15) . . ?
N7 Fe1 C1 98.83(13) . . ?
N3 Fe1 N4 79.82(12) . . ?
C31 Fe1 N4 97.63(15) . . ?
N7 Fe1 N4 102.25(12) . . ?
C1 Fe1 N4 155.85(13) . . ?

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
N1 C2 C3 N2 1.6(4) . . . . ?
C9 C4 C5 C6 -4.5(6) . . . . ?
N1 C4 C5 C6 177.3(3) . . . . ?
C9 C4 C5 C10 171.1(4) . . . . ?
N1 C4 C5 C10 -7.1(6) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C10 C5 C6 C7 -174.3(4) . . . . ?
C5 C6 C7 C8 1.7(7) . . . . ?
C6 C7 C8 C9 -1.8(7) . . . . ?
C5 C4 C9 C8 4.4(6) . . . . ?
N1 C4 C9 C8 -177.4(3) . . . . ?
C5 C4 C9 C13 -167.8(4) . . . . ?
N1 C4 C9 C13 10.4(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C13 171.3(4) . . . . ?
C4 C5 C10 C11 -80.9(5) . . . . ?
C6 C5 C10 C11 94.4(5) . . . . ?
C4 C5 C10 C12 157.2(4) . . . . ?
C6 C5 C10 C12 -27.5(6) . . . . ?
C4 C9 C13 C14 -149.6(4) . . . . ?
C8 C9 C13 C14 38.4(5) . . . . ?
C4 C9 C13 C15 88.1(5) . . . . ?
C8 C9 C13 C15 -83.9(4) . . . . ?
N3 C16 C17 C18 -0.2(6) . . . . ?
N2 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 N3 1.9(6) . . . . ?
C18 C19 C20 C21 -175.0(4) . . . . ?
N3 C20 C21 N4 0.2(5) . . . . ?
C19 C20 C21 N4 177.3(4) . . . . ?
C27 C22 C23 C24 -2.3(6) . . . . ?
N4 C22 C23 C24 177.8(3) . . . . ?
C27 C22 C23 C28 176.0(4) . . . . ?
N4 C22 C23 C28 -3.8(5) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C28 C23 C24 C25 -177.1(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C23 C24 C25 C29 178.4(5) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C29 C25 C26 C27 -178.6(5) . . . . ?
C23 C22 C27 C26 2.1(6) . . . . ?
N4 C22 C27 C26 -178.0(3) . . . . ?
C23 C22 C27 C30 -172.8(4) . . . . ?
N4 C22 C27 C30 7.1(6) . . . . ?
C25 C26 C27 C22 -0.8(7) . . . . ?
C25 C26 C27 C30 174.4(5) . . . . ?
N5 C32 C33 N6 0.2(5) . . . . ?
C39 C34 C35 C36 -0.5(6) . . . . ?
N5 C34 C35 C36 -174.3(3) . . . . ?
C39 C34 C35 C40 177.4(4) . . . . ?
N5 C34 C35 C40 3.6(5) . . . . ?
C34 C35 C36 C37 1.7(6) . . . . ?
C40 C35 C36 C37 -176.3(4) . . . . ?
C35 C36 C37 C38 -2.0(6) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C35 C34 C39 C38 -0.5(6) . . . . ?
N5 C34 C39 C38 173.3(3) . . . . ?
C35 C34 C39 C43 -179.3(4) . . . . ?
N5 C34 C39 C43 -5.5(6) . . . . ?
C37 C38 C39 C34 0.2(6) . . . . ?
C37 C38 C39 C43 179.2(4) . . . . ?
C36 C35 C40 C42 -21.5(5) . . . . ?
C34 C35 C40 C42 160.7(4) . . . . ?
C36 C35 C40 C41 100.9(4) . . . . ?
C34 C35 C40 C41 -76.9(5) . . . . ?
C34 C39 C43 C44 -145.6(4) . . . . ?
C38 C39 C43 C44 35.5(5) . . . . ?
C34 C39 C43 C45 92.0(5) . . . . ?
C38 C39 C43 C45 -86.8(5) . . . . ?
N7 C46 C47 C48 3.6(6) . . . . ?
N6 C46 C47 C48 -177.4(4) . . . . ?
C46 C47 C48 C49 -0.1(6) . . . . ?
C47 C48 C49 C50 -2.7(6) . . . . ?
C48 C49 C50 N7 2.4(6) . . . . ?
C48 C49 C50 C51 -175.3(4) . . . . ?
N7 C50 C51 N8 -11.4(5) . . . . ?
C49 C50 C51 N8 166.4(4) . . . . ?
C57 C52 C53 C54 5.1(6) . . . . ?
N8 C52 C53 C54 179.8(4) . . . . ?
C57 C52 C53 C58 -170.2(4) . . . . ?
N8 C52 C53 C58 4.5(6) . . . . ?
C52 C53 C54 C55 -0.4(7) . . . . ?
C58 C53 C54 C55 175.3(4) . . . . ?
C53 C54 C55 C56 -4.1(8) . . . . ?
C53 C54 C55 C59 178.2(5) . . . . ?
C54 C55 C56 C57 3.8(7) . . . . ?
C59 C55 C56 C57 -178.4(5) . . . . ?
C55 C56 C57 C52 0.8(6) . . . . ?
C55 C56 C57 C60 -176.2(4) . . . . ?
C53 C52 C57 C56 -5.3(6) . . . . ?
N8 C52 C57 C56 179.8(4) . . . . ?
C53 C52 C57 C60 171.6(4) . . . . ?
N8 C52 C57 C60 -3.3(6) . . . . ?
N2 C1 N1 C2 0.5(4) . . . . ?
Fe1 C1 N1 C2 -177.0(4) . . . . ?
N2 C1 N1 C4 -174.9(3) . . . . ?
Fe1 C1 N1 C4 7.6(6) . . . . ?
C3 C2 N1 C1 -1.4(4) . . . . ?
C3 C2 N1 C4 174.2(3) . . . . ?
C9 C4 N1 C1 94.0(4) . . . . ?
C5 C4 N1 C1 -87.7(5) . . . . ?
C9 C4 N1 C2 -80.9(4) . . . . ?
C5 C4 N1 C2 97.4(4) . . . . ?
C2 C3 N2 C1 -1.4(4) . . . . ?
C2 C3 N2 C16 179.6(3) . . . . ?
N1 C1 N2 C3 0.6(4) . . . . ?
Fe1 C1 N2 C3 179.0(2) . . . . ?
N1 C1 N2 C16 179.7(3) . . . . ?
Fe1 C1 N2 C16 -1.9(4) . . . . ?
N3 C16 N2 C3 176.9(3) . . . . ?
C17 C16 N2 C3 -2.3(6) . . . . ?
N3 C16 N2 C1 -2.0(4) . . . . ?
C17 C16 N2 C1 178.8(3) . . . . ?
C17 C16 N3 C20 2.8(5) . . . . ?
N2 C16 N3 C20 -176.4(3) . . . . ?
C17 C16 N3 Fe1 -175.2(3) . . . . ?
N2 C16 N3 Fe1 5.6(4) . . . . ?
C21 C20 N3 C16 174.0(3) . . . . ?
C19 C20 N3 C16 -3.5(5) . . . . ?
C21 C20 N3 Fe1 -8.0(4) . . . . ?
C19 C20 N3 Fe1 174.5(3) . . . . ?
C20 C21 N4 C22 -166.1(4) . . . . ?
C20 C21 N4 Fe1 6.9(5) . . . . ?
C27 C22 N4 C21 -115.0(4) . . . . ?
C23 C22 N4 C21 64.8(5) . . . . ?
C27 C22 N4 Fe1 73.5(5) . . . . ?
C23 C22 N4 Fe1 -106.6(4) . . . . ?
N6 C31 N5 C32 0.3(4) . . . . ?
Fe1 C31 N5 C32 169.5(4) . . . . ?
N6 C31 N5 C34 174.5(3) . . . . ?
Fe1 C31 N5 C34 -16.3(7) . . . . ?
C33 C32 N5 C31 -0.3(5) . . . . ?
C33 C32 N5 C34 -175.1(3) . . . . ?
C39 C34 N5 C31 104.9(4) . . . . ?
C35 C34 N5 C31 -81.0(5) . . . . ?
C39 C34 N5 C32 -81.3(4) . . . . ?
C35 C34 N5 C32 92.8(4) . . . . ?
N5 C31 N6 C33 -0.2(4) . . . . ?
Fe1 C31 N6 C33 -173.2(3) . . . . ?
N5 C31 N6 C46 175.8(3) . . . . ?
Fe1 C31 N6 C46 2.7(4) . . . . ?
C32 C33 N6 C31 0.0(5) . . . . ?
C32 C33 N6 C46 -175.4(4) . . . . ?
N7 C46 N6 C31 -0.9(4) . . . . ?
C47 C46 N6 C31 180.0(3) . . . . ?
N7 C46 N6 C33 174.3(4) . . . . ?
C47 C46 N6 C33 -4.8(6) . . . . ?
C47 C46 N7 C50 -3.9(5) . . . . ?
N6 C46 N7 C50 177.0(3) . . . . ?
C47 C46 N7 Fe1 177.7(3) . . . . ?
N6 C46 N7 Fe1 -1.4(4) . . . . ?
C49 C50 N7 C46 0.8(5) . . . . ?
C51 C50 N7 C46 178.6(3) . . . . ?
C49 C50 N7 Fe1 179.0(3) . . . . ?
C51 C50 N7 Fe1 -3.2(5) . . . . ?
C50 C51 N8 C52 -170.7(3) . . . . ?
C57 C52 N8 C51 -142.2(4) . . . . ?
C53 C52 N8 C51 43.1(5) . . . . ?
C16 N3 Fe1 C31 90.5(3) . . . . ?
C20 N3 Fe1 C31 -87.5(3) . . . . ?
C16 N3 Fe1 C1 -5.4(3) . . . . ?
C20 N3 Fe1 C1 176.6(3) . . . . ?
C16 N3 Fe1 N4 -172.8(3) . . . . ?
C20 N3 Fe1 N4 9.1(3) . . . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.051

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
1 0.359 0.000 0.000 1886.1 409.7
2 0.958 0.500 -0.065 1886.1 409.7
_platon_squeeze_details          
;
The residual electron density was assigned to two and a half a molecule of 
tetrahydrofuran solvent [819/8= 102 e per asymmetric unit; 
two and a half a molecule of C4 H8 O1 would give 100 e].
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbts150812
_database_code_depnum_ccdc_archive 'CCDC 1530407'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Fe N8'
_chemical_formula_sum            'C60 H68 Fe N8'
_chemical_formula_weight         957.07

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2073(14)
_cell_length_b                   13.8988(19)
_cell_length_c                   20.840(3)
_cell_angle_alpha                96.111(3)
_cell_angle_beta                 96.654(3)
_cell_angle_gamma                100.812(3)
_cell_volume                     3139.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.20

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57104
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15358
_reflns_number_gt                10478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+12.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15358
_refine_ls_number_parameters     636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1511(4) 0.3404(3) 0.23677(19) 0.0273(9) Uani 1 1 d . . . . .
C2 C -0.0019(4) 0.2024(4) 0.2158(2) 0.0357(10) Uani 1 1 d . . . . .
H2 H -0.0550 0.1436 0.2225 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0036(4) 0.2445(4) 0.1605(2) 0.0376(11) Uani 1 1 d . . . . .
H3 H -0.0573 0.2216 0.1209 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1134(4) 0.2336(3) 0.32732(19) 0.0260(8) Uani 1 1 d . . . . .
C5 C 0.0639(4) 0.2813(3) 0.37770(19) 0.0255(8) Uani 1 1 d . . . . .
C6 C 0.0810(4) 0.2510(4) 0.4397(2) 0.0364(11) Uani 1 1 d . . . . .
H6 H 0.0502 0.2828 0.4749 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1414(5) 0.1761(4) 0.4496(2) 0.0409(12) Uani 1 1 d . . . . .
H7 H 0.1530 0.1572 0.4920 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1861(4) 0.1275(4) 0.3994(2) 0.0409(12) Uani 1 1 d . . . . .
H8 H 0.2259 0.0745 0.4074 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1736(4) 0.1552(3) 0.3367(2) 0.0319(10) Uani 1 1 d . . . . .
C10 C -0.0083(4) 0.3615(3) 0.3660(2) 0.0300(9) Uani 1 1 d . . . . .
H10 H 0.0364 0.4065 0.3384 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1374(4) 0.3170(4) 0.3288(2) 0.0427(12) Uani 1 1 d . . . . .
H11A H -0.1301 0.2852 0.2855 0.064 Uiso 1 1 calc R U . . .
H11B H -0.1837 0.3697 0.3241 0.064 Uiso 1 1 calc R U . . .
H11C H -0.1804 0.2680 0.3531 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0218(5) 0.4239(4) 0.4288(2) 0.0392(11) Uani 1 1 d . . . . .
H12A H -0.0701 0.3822 0.4555 0.059 Uiso 1 1 calc R U . . .
H12B H -0.0635 0.4772 0.4180 0.059 Uiso 1 1 calc R U . . .
H12C H 0.0596 0.4523 0.4532 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2185(5) 0.0958(4) 0.2809(3) 0.0429(12) Uani 1 1 d . . . . .
H13 H 0.2316 0.1381 0.2455 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3406(5) 0.0669(5) 0.3041(3) 0.0632(18) Uani 1 1 d . . . . .
H14A H 0.3271 0.0183 0.3347 0.095 Uiso 1 1 calc R U . . .
H14B H 0.3995 0.1258 0.3259 0.095 Uiso 1 1 calc R U . . .
H14C H 0.3732 0.0382 0.2665 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1241(6) 0.0034(5) 0.2532(3) 0.0597(16) Uani 1 1 d . . . . .
H15A H 0.1092 -0.0385 0.2876 0.090 Uiso 1 1 calc R U . . .
H15B H 0.1546 -0.0329 0.2178 0.090 Uiso 1 1 calc R U . . .
H15C H 0.0474 0.0219 0.2363 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1347(4) 0.3977(4) 0.1330(2) 0.0317(10) Uani 1 1 d . . . . .
C17 C 0.0866(5) 0.4014(4) 0.0697(2) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.0165 0.3549 0.0481 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1470(5) 0.4778(4) 0.0388(2) 0.0448(13) Uani 1 1 d . . . . .
H18 H 0.1196 0.4817 -0.0056 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2451(4) 0.5469(4) 0.0717(2) 0.0367(11) Uani 1 1 d . . . . .
H19 H 0.2847 0.5983 0.0502 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2873(4) 0.5412(3) 0.13810(19) 0.0279(9) Uani 1 1 d . . . . .
C21 C 0.3710(4) 0.6065(3) 0.18266(19) 0.0286(9) Uani 1 1 d . . . . .
H21 H 0.4190 0.6646 0.1715 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4367(3) 0.6611(3) 0.29507(18) 0.0233(8) Uani 1 1 d . . . . .
C23 C 0.3799(4) 0.7432(3) 0.3054(2) 0.0276(9) Uani 1 1 d . . . . .
C24 C 0.4281(4) 0.8168(3) 0.3557(2) 0.0290(9) Uani 1 1 d . . . . .
H24 H 0.3868 0.8699 0.3627 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5356(4) 0.8170(3) 0.3973(2) 0.0283(9) Uani 1 1 d . . . . .
C26 C 0.5920(4) 0.7370(3) 0.38598(19) 0.0270(9) Uani 1 1 d . . . . .
H26 H 0.6656 0.7357 0.4132 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5460(3) 0.6592(3) 0.33681(18) 0.0225(8) Uani 1 1 d . . . . .
C28 C 0.2636(4) 0.7496(4) 0.2623(2) 0.0389(11) Uani 1 1 d . . . . .
H28A H 0.2177 0.7913 0.2862 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2129 0.6832 0.2495 0.058 Uiso 1 1 calc R U . . .
H28C H 0.2851 0.7784 0.2232 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5861(5) 0.8991(4) 0.4519(3) 0.0446(12) Uani 1 1 d . . . . .
H29A H 0.5830 0.8731 0.4937 0.067 Uiso 1 1 calc R U . . .
H29B H 0.5369 0.9503 0.4499 0.067 Uiso 1 1 calc R U . . .
H29C H 0.6713 0.9276 0.4478 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6133(4) 0.5761(3) 0.3275(2) 0.0311(9) Uani 1 1 d . . . . .
H30A H 0.6996 0.6031 0.3249 0.047 Uiso 1 1 calc R U . . .
H30B H 0.5764 0.5328 0.2870 0.047 Uiso 1 1 calc R U . . .
H30C H 0.6078 0.5381 0.3644 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4074(4) 0.3655(3) 0.24897(19) 0.0240(8) Uani 1 1 d . . . . .
C32 C 0.5581(4) 0.2757(4) 0.2410(2) 0.0386(11) Uani 1 1 d . . . . .
H32 H 0.6156 0.2426 0.2227 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5420(4) 0.2860(3) 0.3042(2) 0.0314(10) Uani 1 1 d . . . . .
H33 H 0.5855 0.2621 0.3390 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4713(4) 0.3305(4) 0.1378(2) 0.0354(11) Uani 1 1 d . . . . .
C35 C 0.5656(4) 0.4013(4) 0.1198(2) 0.0366(11) Uani 1 1 d . . . . .
C36 C 0.5583(5) 0.4099(4) 0.0525(2) 0.0459(13) Uani 1 1 d . . . . .
H36 H 0.6201 0.4557 0.0378 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4660(6) 0.3549(5) 0.0081(3) 0.0549(16) Uani 1 1 d . . . . .
H37 H 0.4620 0.3646 -0.0364 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3776(5) 0.2848(5) 0.0276(3) 0.0512(14) Uani 1 1 d . . . . .
H38 H 0.3148 0.2456 -0.0042 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3783(5) 0.2702(4) 0.0931(2) 0.0436(13) Uani 1 1 d . . . . .
C40 C 0.6735(4) 0.4609(4) 0.1655(2) 0.0410(12) Uani 1 1 d . . . . .
H40 H 0.6578 0.4515 0.2109 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6912(5) 0.5714(4) 0.1603(3) 0.0474(13) Uani 1 1 d . . . . .
H41A H 0.7133 0.5834 0.1172 0.071 Uiso 1 1 calc R U . . .
H41B H 0.7570 0.6078 0.1941 0.071 Uiso 1 1 calc R U . . .
H41C H 0.6148 0.5938 0.1661 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7911(5) 0.4231(5) 0.1544(3) 0.0555(15) Uani 1 1 d . . . . .
H42A H 0.7811 0.3539 0.1621 0.083 Uiso 1 1 calc R U . . .
H42B H 0.8607 0.4631 0.1845 0.083 Uiso 1 1 calc R U . . .
H42C H 0.8065 0.4283 0.1094 0.083 Uiso 1 1 calc R U . . .
C43 C 0.2884(5) 0.1863(4) 0.1131(3) 0.0480(13) Uani 1 1 d . . . . .
H43 H 0.2621 0.2114 0.1549 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1738(6) 0.1470(5) 0.0642(3) 0.0662(18) Uani 1 1 d . . . . .
H44A H 0.1366 0.2021 0.0522 0.099 Uiso 1 1 calc R U . . .
H44B H 0.1152 0.1011 0.0836 0.099 Uiso 1 1 calc R U . . .
H44C H 0.1956 0.1123 0.0252 0.099 Uiso 1 1 calc R U . . .
C45 C 0.3522(6) 0.0999(5) 0.1262(3) 0.0617(16) Uani 1 1 d . . . . .
H45A H 0.2924 0.0449 0.1367 0.093 Uiso 1 1 calc R U . . .
H45B H 0.4183 0.1217 0.1628 0.093 Uiso 1 1 calc R U . . .
H45C H 0.3865 0.0783 0.0872 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4048(3) 0.3809(3) 0.36207(18) 0.0211(8) Uani 1 1 d . . . . .
C47 C 0.4306(4) 0.3592(3) 0.42519(19) 0.0255(8) Uani 1 1 d . . . . .
H47 H 0.4783 0.3112 0.4340 0.031 Uiso 1 1 calc R U . . .
C48 C 0.3856(4) 0.4089(3) 0.47464(19) 0.0285(9) Uani 1 1 d . . . . .
H48 H 0.4002 0.3949 0.5182 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3186(4) 0.4798(3) 0.45977(18) 0.0261(9) Uani 1 1 d . . . . .
H49 H 0.2892 0.5164 0.4935 0.031 Uiso 1 1 calc R U . . .
C50 C 0.2942(3) 0.4976(3) 0.39543(17) 0.0192(7) Uani 1 1 d . . . . .
C51 C 0.2278(3) 0.5754(3) 0.37802(18) 0.0207(8) Uani 1 1 d . . . . .
H51 H 0.2171 0.5887 0.3342 0.025 Uiso 1 1 calc R U . . .
C52 C 0.1214(4) 0.7013(3) 0.40671(19) 0.0265(9) Uani 1 1 d . . . . .
C53 C 0.1565(4) 0.7889(3) 0.4501(2) 0.0287(9) Uani 1 1 d . . . . .
C54 C 0.0944(4) 0.8659(3) 0.4421(2) 0.0346(10) Uani 1 1 d . . . . .
H54 H 0.1215 0.9268 0.4699 0.042 Uiso 1 1 calc R U . . .
C55 C -0.0071(4) 0.8557(4) 0.3939(3) 0.0379(11) Uani 1 1 d . . . . .
C56 C -0.0394(4) 0.7665(4) 0.3518(2) 0.0385(11) Uani 1 1 d . . . . .
H56 H -0.1075 0.7583 0.3185 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0230(4) 0.6896(3) 0.3562(2) 0.0297(9) Uani 1 1 d . . . . .
C58 C 0.2622(5) 0.8016(4) 0.5037(2) 0.0393(11) Uani 1 1 d . . . . .
H58A H 0.2469 0.7484 0.5308 0.059 Uiso 1 1 calc R U . . .
H58B H 0.2709 0.8655 0.5305 0.059 Uiso 1 1 calc R U . . .
H58C H 0.3378 0.7991 0.4847 0.059 Uiso 1 1 calc R U . . .
C59 C -0.0780(5) 0.9376(4) 0.3879(3) 0.0499(14) Uani 1 1 d . . . . .
H59A H -0.1661 0.9091 0.3793 0.075 Uiso 1 1 calc R U . . .
H59B H -0.0538 0.9734 0.3519 0.075 Uiso 1 1 calc R U . . .
H59C H -0.0601 0.9832 0.4286 0.075 Uiso 1 1 calc R U . . .
C60 C -0.0215(4) 0.5989(4) 0.3069(2) 0.0419(12) Uani 1 1 d . . . . .
H60A H -0.1094 0.5923 0.2924 0.063 Uiso 1 1 calc R U . . .
H60B H -0.0076 0.5405 0.3268 0.063 Uiso 1 1 calc R U . . .
H60C H 0.0235 0.6050 0.2694 0.063 Uiso 1 1 calc R U . . .
N1 N 0.0919(3) 0.2605(3) 0.26187(15) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.0886(3) 0.3279(3) 0.17338(16) 0.0281(8) Uani 1 1 d . . . . .
N3 N 0.2327(3) 0.4615(3) 0.16619(16) 0.0292(8) Uani 1 1 d . . . . .
N4 N 0.3806(3) 0.5815(3) 0.24532(16) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.4750(3) 0.3224(3) 0.20688(16) 0.0310(8) Uani 1 1 d . . . . .
N6 N 0.4484(3) 0.3388(3) 0.30825(16) 0.0250(7) Uani 1 1 d . . . . .
N7 N 0.3339(3) 0.4463(2) 0.34487(15) 0.0197(6) Uani 1 1 d . . . . .
N8 N 0.1847(3) 0.6248(3) 0.42168(16) 0.0254(7) Uani 1 1 d . . . . .
Fe1 Fe 0.29451(5) 0.44818(5) 0.25176(3) 0.02173(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.369(5) . ?
C1 N2 1.398(5) . ?
C1 Fe1 1.951(4) . ?
C2 C3 1.347(6) . ?
C2 N1 1.400(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(6) . ?
C4 C9 1.405(6) . ?
C4 N1 1.457(5) . ?
C5 C6 1.404(6) . ?
C5 C10 1.519(6) . ?
C6 C7 1.365(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.540(7) . ?
C10 C12 1.531(6) . ?
C10 C11 1.543(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.514(8) . ?
C13 C14 1.537(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.341(6) . ?
C16 C17 1.376(6) . ?
C16 N2 1.415(5) . ?
C17 C18 1.407(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(6) . ?
C20 N3 1.383(5) . ?
C21 N4 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.416(6) . ?
C22 C27 1.423(5) . ?
C22 N4 1.427(5) . ?
C23 C24 1.367(6) . ?
C23 C28 1.519(6) . ?
C24 C25 1.400(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 C29 1.500(6) . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.501(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N6 1.380(5) . ?
C31 N5 1.384(5) . ?
C31 Fe1 1.864(4) . ?
C32 C33 1.347(6) . ?
C32 N5 1.401(5) . ?
C32 H32 0.9500 . ?
C33 N6 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C39 1.393(7) . ?
C34 C35 1.416(7) . ?
C34 N5 1.451(5) . ?
C35 C36 1.415(6) . ?
C35 C40 1.499(7) . ?
C36 C37 1.356(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(7) . ?
C38 H38 0.9500 . ?
C39 C43 1.519(8) . ?
C40 C41 1.527(7) . ?
C40 C42 1.541(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.518(8) . ?
C43 C45 1.540(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N7 1.363(5) . ?
C46 N6 1.391(5) . ?
C46 C47 1.391(5) . ?
C47 C48 1.376(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(5) . ?
C49 H49 0.9500 . ?
C50 N7 1.373(5) . ?
C50 C51 1.475(5) . ?
C51 N8 1.275(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(6) . ?
C52 C57 1.406(6) . ?
C52 N8 1.426(5) . ?
C53 C54 1.396(6) . ?
C53 C58 1.502(6) . ?
C54 C55 1.402(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(7) . ?
C55 C59 1.512(6) . ?
C56 C57 1.389(6) . ?
C56 H56 0.9500 . ?
C57 C60 1.504(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N3 Fe1 1.878(3) . ?
N4 Fe1 1.949(4) . ?
N7 Fe1 1.944(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 C1 N2 102.3(4) . . ?
N1 C1 Fe1 144.1(3) . . ?
N2 C1 Fe1 112.9(3) . . ?
C3 C2 N1 108.1(4) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 105.7(4) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C5 C4 C9 122.1(4) . . ?
C5 C4 N1 118.8(4) . . ?
C9 C4 N1 118.8(4) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 121.8(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C13 119.6(4) . . ?
C4 C9 C13 123.0(4) . . ?
C5 C10 C12 113.3(4) . . ?
C5 C10 C11 111.1(4) . . ?
C12 C10 C11 108.5(4) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.3(5) . . ?
C15 C13 C9 111.1(4) . . ?
C14 C13 C9 111.2(5) . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C9 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.6(4) . . ?
N3 C16 N2 109.5(3) . . ?
C17 C16 N2 125.9(5) . . ?
C16 C17 C18 116.3(5) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 N3 111.2(3) . . ?
C21 C20 C19 130.5(4) . . ?
N3 C20 C19 118.2(4) . . ?
C20 C21 N4 114.9(4) . . ?
C20 C21 H21 122.5 . . ?
N4 C21 H21 122.5 . . ?
C23 C22 C27 118.4(4) . . ?
C23 C22 N4 119.4(3) . . ?
C27 C22 N4 122.2(3) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 C28 119.1(4) . . ?
C22 C23 C28 120.8(4) . . ?
C23 C24 C25 122.7(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 116.8(4) . . ?
C26 C25 C29 121.9(4) . . ?
C24 C25 C29 121.3(4) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C22 118.9(4) . . ?
C26 C27 C30 119.7(4) . . ?
C22 C27 C30 121.4(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 N5 102.9(3) . . ?
N6 C31 Fe1 115.2(3) . . ?
N5 C31 Fe1 141.8(3) . . ?
C33 C32 N5 107.9(4) . . ?
C33 C32 H32 126.0 . . ?
N5 C32 H32 126.0 . . ?
C32 C33 N6 105.9(3) . . ?
C32 C33 H33 127.0 . . ?
N6 C33 H33 127.0 . . ?
C39 C34 C35 123.3(4) . . ?
C39 C34 N5 119.9(4) . . ?
C35 C34 N5 116.7(4) . . ?
C36 C35 C34 115.8(5) . . ?
C36 C35 C40 119.2(4) . . ?
C34 C35 C40 124.9(4) . . ?
C37 C36 C35 122.2(5) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 121.6(6) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 116.8(5) . . ?
C34 C39 C43 121.9(4) . . ?
C38 C39 C43 121.1(5) . . ?
C35 C40 C41 112.5(4) . . ?
C35 C40 C42 110.6(4) . . ?
C41 C40 C42 110.5(5) . . ?
C35 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C42 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C39 114.7(5) . . ?
C44 C43 C45 108.6(5) . . ?
C39 C43 C45 110.2(4) . . ?
C44 C43 H43 107.7 . . ?
C39 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 N6 111.2(3) . . ?
N7 C46 C47 124.6(4) . . ?
N6 C46 C47 124.3(4) . . ?
C48 C47 C46 118.5(4) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 118.8(3) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
N7 C50 C49 122.2(3) . . ?
N7 C50 C51 116.0(3) . . ?
C49 C50 C51 121.8(3) . . ?
N8 C51 C50 120.2(3) . . ?
N8 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C57 120.6(4) . . ?
C53 C52 N8 115.0(4) . . ?
C57 C52 N8 124.1(4) . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 C58 120.0(4) . . ?
C52 C53 C58 120.6(4) . . ?
C53 C54 C55 121.6(4) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 117.0(4) . . ?
C56 C55 C59 121.8(5) . . ?
C54 C55 C59 121.3(5) . . ?
C57 C56 C55 123.3(5) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C52 118.0(4) . . ?
C56 C57 C60 117.1(4) . . ?
C52 C57 C60 124.8(4) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 128.6(3) . . ?
C2 N1 C4 120.2(3) . . ?
C3 N2 C1 112.7(3) . . ?
C3 N2 C16 131.5(4) . . ?
C1 N2 C16 115.7(4) . . ?
C16 N3 C20 119.7(3) . . ?
C16 N3 Fe1 121.5(3) . . ?
C20 N3 Fe1 118.8(3) . . ?
C21 N4 C22 114.9(3) . . ?
C21 N4 Fe1 114.0(3) . . ?
C22 N4 Fe1 130.4(2) . . ?
C31 N5 C32 110.7(3) . . ?
C31 N5 C34 126.1(3) . . ?
C32 N5 C34 123.0(3) . . ?
C31 N6 C46 115.9(3) . . ?
C31 N6 C33 112.4(3) . . ?
C46 N6 C33 130.8(3) . . ?
C46 N7 C50 115.6(3) . . ?
C46 N7 Fe1 115.5(3) . . ?
C50 N7 Fe1 128.7(2) . . ?
C51 N8 C52 121.6(3) . . ?
C31 Fe1 N3 108.98(16) . . ?
C31 Fe1 N7 81.53(15) . . ?
N3 Fe1 N7 169.29(14) . . ?
C31 Fe1 N4 107.84(16) . . ?
N3 Fe1 N4 79.55(15) . . ?
N7 Fe1 N4 99.50(14) . . ?
C31 Fe1 C1 94.69(18) . . ?
N3 Fe1 C1 80.26(16) . . ?
N7 Fe1 C1 97.20(15) . . ?
N4 Fe1 C1 153.62(15) . . ?

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
N1 C2 C3 N2 -0.2(5) . . . . ?
C9 C4 C5 C6 2.7(6) . . . . ?
N1 C4 C5 C6 177.1(4) . . . . ?
C9 C4 C5 C10 -175.9(4) . . . . ?
N1 C4 C5 C10 -1.5(6) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C10 C5 C6 C7 177.3(4) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
C7 C8 C9 C4 -0.4(7) . . . . ?
C7 C8 C9 C13 -176.8(5) . . . . ?
C5 C4 C9 C8 -1.8(6) . . . . ?
N1 C4 C9 C8 -176.3(4) . . . . ?
C5 C4 C9 C13 174.4(4) . . . . ?
N1 C4 C9 C13 0.0(6) . . . . ?
C6 C5 C10 C12 18.1(6) . . . . ?
C4 C5 C10 C12 -163.3(4) . . . . ?
C6 C5 C10 C11 -104.3(5) . . . . ?
C4 C5 C10 C11 74.3(5) . . . . ?
C8 C9 C13 C15 81.7(6) . . . . ?
C4 C9 C13 C15 -94.5(5) . . . . ?
C8 C9 C13 C14 -40.3(6) . . . . ?
C4 C9 C13 C14 143.5(4) . . . . ?
N3 C16 C17 C18 0.6(7) . . . . ?
N2 C16 C17 C18 179.6(4) . . . . ?
C16 C17 C18 C19 -2.9(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 -170.9(5) . . . . ?
C18 C19 C20 N3 4.4(6) . . . . ?
N3 C20 C21 N4 -2.0(5) . . . . ?
C19 C20 C21 N4 173.6(4) . . . . ?
C27 C22 C23 C24 -1.9(6) . . . . ?
N4 C22 C23 C24 175.6(4) . . . . ?
C27 C22 C23 C28 179.7(4) . . . . ?
N4 C22 C23 C28 -2.9(6) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C28 C23 C24 C25 -179.3(4) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C23 C24 C25 C29 179.8(4) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C29 C25 C26 C27 178.6(4) . . . . ?
C25 C26 C27 C22 0.9(6) . . . . ?
C25 C26 C27 C30 179.4(4) . . . . ?
C23 C22 C27 C26 0.3(5) . . . . ?
N4 C22 C27 C26 -177.0(3) . . . . ?
C23 C22 C27 C30 -178.1(4) . . . . ?
N4 C22 C27 C30 4.5(6) . . . . ?
N5 C32 C33 N6 0.2(5) . . . . ?
C39 C34 C35 C36 1.9(6) . . . . ?
N5 C34 C35 C36 -178.3(4) . . . . ?
C39 C34 C35 C40 -174.1(4) . . . . ?
N5 C34 C35 C40 5.7(6) . . . . ?
C34 C35 C36 C37 0.9(7) . . . . ?
C40 C35 C36 C37 177.1(5) . . . . ?
C35 C36 C37 C38 -2.7(8) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C35 C34 C39 C38 -2.7(7) . . . . ?
N5 C34 C39 C38 177.5(4) . . . . ?
C35 C34 C39 C43 172.0(4) . . . . ?
N5 C34 C39 C43 -7.8(6) . . . . ?
C37 C38 C39 C34 0.8(7) . . . . ?
C37 C38 C39 C43 -173.9(5) . . . . ?
C36 C35 C40 C41 54.7(6) . . . . ?
C34 C35 C40 C41 -129.4(5) . . . . ?
C36 C35 C40 C42 -69.4(6) . . . . ?
C34 C35 C40 C42 106.5(5) . . . . ?
C34 C39 C43 C44 163.8(5) . . . . ?
C38 C39 C43 C44 -21.8(7) . . . . ?
C34 C39 C43 C45 -73.4(6) . . . . ?
C38 C39 C43 C45 101.1(6) . . . . ?
N7 C46 C47 C48 -2.2(6) . . . . ?
N6 C46 C47 C48 177.5(4) . . . . ?
C46 C47 C48 C49 -1.3(6) . . . . ?
C47 C48 C49 C50 2.1(6) . . . . ?
C48 C49 C50 N7 0.5(6) . . . . ?
C48 C49 C50 C51 -177.3(4) . . . . ?
N7 C50 C51 N8 178.0(3) . . . . ?
C49 C50 C51 N8 -4.1(6) . . . . ?
C57 C52 C53 C54 -1.3(6) . . . . ?
N8 C52 C53 C54 -175.9(3) . . . . ?
C57 C52 C53 C58 -179.5(4) . . . . ?
N8 C52 C53 C58 5.9(5) . . . . ?
C52 C53 C54 C55 3.8(6) . . . . ?
C58 C53 C54 C55 -178.0(4) . . . . ?
C53 C54 C55 C56 -3.4(6) . . . . ?
C53 C54 C55 C59 176.7(4) . . . . ?
C54 C55 C56 C57 0.6(7) . . . . ?
C59 C55 C56 C57 -179.5(4) . . . . ?
C55 C56 C57 C52 1.8(7) . . . . ?
C55 C56 C57 C60 -179.2(4) . . . . ?
C53 C52 C57 C56 -1.4(6) . . . . ?
N8 C52 C57 C56 172.6(4) . . . . ?
C53 C52 C57 C60 179.7(4) . . . . ?
N8 C52 C57 C60 -6.3(6) . . . . ?
N2 C1 N1 C2 0.0(4) . . . . ?
Fe1 C1 N1 C2 -168.6(4) . . . . ?
N2 C1 N1 C4 -178.3(4) . . . . ?
Fe1 C1 N1 C4 13.1(8) . . . . ?
C3 C2 N1 C1 0.2(5) . . . . ?
C3 C2 N1 C4 178.6(4) . . . . ?
C5 C4 N1 C1 80.0(5) . . . . ?
C9 C4 N1 C1 -105.4(5) . . . . ?
C5 C4 N1 C2 -98.2(5) . . . . ?
C9 C4 N1 C2 76.4(5) . . . . ?
C2 C3 N2 C1 0.2(5) . . . . ?
C2 C3 N2 C16 175.7(4) . . . . ?
N1 C1 N2 C3 -0.1(4) . . . . ?
Fe1 C1 N2 C3 172.7(3) . . . . ?
N1 C1 N2 C16 -176.3(3) . . . . ?
Fe1 C1 N2 C16 -3.6(4) . . . . ?
N3 C16 N2 C3 -174.6(4) . . . . ?
C17 C16 N2 C3 6.3(7) . . . . ?
N3 C16 N2 C1 0.8(5) . . . . ?
C17 C16 N2 C1 -178.3(4) . . . . ?
C17 C16 N3 C20 4.3(7) . . . . ?
N2 C16 N3 C20 -174.9(3) . . . . ?
C17 C16 N3 Fe1 -178.2(4) . . . . ?
N2 C16 N3 Fe1 2.6(5) . . . . ?
C21 C20 N3 C16 169.5(4) . . . . ?
C19 C20 N3 C16 -6.7(6) . . . . ?
C21 C20 N3 Fe1 -8.1(5) . . . . ?
C19 C20 N3 Fe1 175.8(3) . . . . ?
C20 C21 N4 C22 -161.3(3) . . . . ?
C20 C21 N4 Fe1 10.5(5) . . . . ?
C23 C22 N4 C21 62.7(5) . . . . ?
C27 C22 N4 C21 -120.0(4) . . . . ?
C23 C22 N4 Fe1 -107.4(4) . . . . ?
C27 C22 N4 Fe1 69.9(5) . . . . ?
N6 C31 N5 C32 -2.9(5) . . . . ?
Fe1 C31 N5 C32 172.2(4) . . . . ?
N6 C31 N5 C34 -177.5(4) . . . . ?
Fe1 C31 N5 C34 -2.4(8) . . . . ?
C33 C32 N5 C31 1.7(6) . . . . ?
C33 C32 N5 C34 176.5(4) . . . . ?
C39 C34 N5 C31 -81.6(6) . . . . ?
C35 C34 N5 C31 98.5(5) . . . . ?
C39 C34 N5 C32 104.4(5) . . . . ?
C35 C34 N5 C32 -75.4(6) . . . . ?
N5 C31 N6 C46 173.6(3) . . . . ?
Fe1 C31 N6 C46 -3.0(5) . . . . ?
N5 C31 N6 C33 3.1(5) . . . . ?
Fe1 C31 N6 C33 -173.5(3) . . . . ?
N7 C46 N6 C31 -3.7(5) . . . . ?
C47 C46 N6 C31 176.6(4) . . . . ?
N7 C46 N6 C33 164.7(4) . . . . ?
C47 C46 N6 C33 -15.1(7) . . . . ?
C32 C33 N6 C31 -2.2(5) . . . . ?
C32 C33 N6 C46 -170.8(4) . . . . ?
N6 C46 N7 C50 -175.1(3) . . . . ?
C47 C46 N7 C50 4.6(5) . . . . ?
N6 C46 N7 Fe1 8.5(4) . . . . ?
C47 C46 N7 Fe1 -171.7(3) . . . . ?
C49 C50 N7 C46 -3.7(5) . . . . ?
C51 C50 N7 C46 174.2(3) . . . . ?
C49 C50 N7 Fe1 172.1(3) . . . . ?
C51 C50 N7 Fe1 -10.0(5) . . . . ?
C50 C51 N8 C52 179.2(3) . . . . ?
C53 C52 N8 C51 -134.1(4) . . . . ?
C57 C52 N8 C51 51.5(6) . . . . ?
N6 C31 Fe1 N3 -171.9(3) . . . . ?
N5 C31 Fe1 N3 13.4(6) . . . . ?
N6 C31 Fe1 N7 6.0(3) . . . . ?
N5 C31 Fe1 N7 -168.7(5) . . . . ?
N6 C31 Fe1 N4 103.3(3) . . . . ?
N5 C31 Fe1 N4 -71.4(5) . . . . ?
N6 C31 Fe1 C1 -90.6(3) . . . . ?
N5 C31 Fe1 C1 94.7(5) . . . . ?
C16 N3 Fe1 C31 87.9(3) . . . . ?
C20 N3 Fe1 C31 -94.6(3) . . . . ?
C16 N3 Fe1 N7 -80.8(10) . . . . ?
C20 N3 Fe1 N7 96.7(8) . . . . ?
C16 N3 Fe1 N4 -166.6(4) . . . . ?
C20 N3 Fe1 N4 10.9(3) . . . . ?
C16 N3 Fe1 C1 -3.7(3) . . . . ?
C20 N3 Fe1 C1 173.8(3) . . . . ?

_refine_diff_density_max         1.978
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.089

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
1 0.015 0.000 1.000 804.3 137.9
2 0.183 0.389 0.565 7.1 0.8
3 0.817 0.611 0.435 7.1 0.3
_platon_squeeze_details          
;
The residual electron density was assigned to two molecules of the diethyl ether solvent [139/2 = 70 e per asymmetric unit; 
two molecules of C4H(10)O1 would give 84 e]. 
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbts160405
_database_code_depnum_ccdc_archive 'CCDC 1530405'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 Br Cl2 N2 Zn'
_chemical_formula_sum            'C18 H21 Br Cl2 N2 Zn'
_chemical_formula_weight         481.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   14.1615(3)
_cell_length_b                   14.1615(3)
_cell_length_c                   22.7112(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3944.5(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18480
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34805
_exptl_absorpt_correction_T_max  0.51406
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22844
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6054
_reflns_number_gt                3750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.012(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6054
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5500(10) 0.8263(8) 0.5422(4) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.5514(11) 0.7730(10) 0.4929(4) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.5726 0.8092 0.4560 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5206(12) 0.6637(10) 0.4984(4) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.5224 0.6235 0.4653 0.096 Uiso 1 1 calc R U . . .
C4 C 0.4869(9) 0.6136(8) 0.5537(4) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.4655 0.5390 0.5591 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4860(8) 0.6760(8) 0.5997(4) 0.051(2) Uani 1 1 d . . . . .
C6 C 0.4526(7) 0.6275(7) 0.6593(3) 0.0391(18) Uani 1 1 d . . . . .
H6 H 0.4319 0.5537 0.6669 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4102(8) 0.6425(7) 0.7584(4) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.3011(8) 0.5677(8) 0.7637(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.2596(10) 0.5282(9) 0.8208(5) 0.068(3) Uani 1 1 d . . . . .
H9 H 0.1851 0.4747 0.8262 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3286(11) 0.5686(10) 0.8680(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.2995 0.5450 0.9064 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4393(10) 0.6426(9) 0.8623(4) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.4849 0.6668 0.8961 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4834(8) 0.6815(7) 0.8060(3) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.2180(8) 0.5233(8) 0.7128(5) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.2621 0.5514 0.6760 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1402(11) 0.5689(13) 0.7127(7) 0.102(5) Uani 1 1 d . . . . .
H14A H 0.0908 0.5396 0.7465 0.153 Uiso 1 1 calc R U . . .
H14B H 0.0977 0.5476 0.6762 0.153 Uiso 1 1 calc R U . . .
H14C H 0.1824 0.6486 0.7154 0.153 Uiso 1 1 calc R U . . .
C15 C 0.1596(12) 0.4002(13) 0.7078(8) 0.118(6) Uani 1 1 d . . . . .
H15A H 0.1208 0.3676 0.7446 0.177 Uiso 1 1 calc R U . . .
H15B H 0.2130 0.3767 0.7004 0.177 Uiso 1 1 calc R U . . .
H15C H 0.1073 0.3766 0.6753 0.177 Uiso 1 1 calc R U . . .
C16 C 0.6042(8) 0.7552(8) 0.7968(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.6143 0.7934 0.7584 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6670(11) 0.6924(11) 0.7934(6) 0.090(4) Uani 1 1 d . . . . .
H17A H 0.6704 0.6655 0.8327 0.134 Uiso 1 1 calc R U . . .
H17B H 0.7411 0.7412 0.7791 0.134 Uiso 1 1 calc R U . . .
H17C H 0.6294 0.6306 0.7664 0.134 Uiso 1 1 calc R U . . .
C18 C 0.6577(12) 0.8417(10) 0.8440(6) 0.100(5) Uani 1 1 d . . . . .
H18A H 0.6111 0.8727 0.8529 0.150 Uiso 1 1 calc R U . . .
H18B H 0.7287 0.8994 0.8298 0.150 Uiso 1 1 calc R U . . .
H18C H 0.6679 0.8088 0.8796 0.150 Uiso 1 1 calc R U . . .
N1 N 0.5148(6) 0.7813(6) 0.5953(3) 0.0445(17) Uani 1 1 d . . . . .
N2 N 0.4530(6) 0.6911(6) 0.7006(3) 0.0437(16) Uani 1 1 d . . . . .
Cl1 Cl 0.6447(3) 0.9850(2) 0.70710(12) 0.0710(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3510(2) 0.8666(2) 0.67415(10) 0.0658(7) Uani 1 1 d . . . . .
Zn1 Zn 0.49490(8) 0.84637(8) 0.67291(4) 0.0456(3) Uani 1 1 d . . . . .
Br1 Br 0.58778(13) 0.97605(9) 0.53659(5) 0.0789(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.340(12) . ?
C1 C2 1.354(13) . ?
C1 Br1 1.914(9) . ?
C2 C3 1.389(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.339(12) . ?
C5 C6 1.485(12) . ?
C6 N2 1.297(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(14) . ?
C7 C12 1.407(13) . ?
C7 N2 1.466(10) . ?
C8 C9 1.418(14) . ?
C8 C13 1.541(14) . ?
C9 C10 1.368(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(13) . ?
C11 H11 0.9500 . ?
C12 C16 1.508(14) . ?
C13 C15 1.515(18) . ?
C13 C14 1.531(18) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.514(15) . ?
C16 C17 1.542(14) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 Zn1 2.071(7) . ?
N2 Zn1 2.068(7) . ?
Cl1 Zn1 2.189(3) . ?
Cl2 Zn1 2.196(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 C1 C2 125.8(9) . . ?
N1 C1 Br1 114.7(7) . . ?
C2 C1 Br1 119.3(8) . . ?
C1 C2 C3 117.7(10) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 118.7(9) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 117.8(9) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 124.4(9) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 120.0(9) . . ?
N2 C6 C5 116.6(7) . . ?
N2 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C8 C7 C12 124.0(8) . . ?
C8 C7 N2 118.9(8) . . ?
C12 C7 N2 117.0(8) . . ?
C7 C8 C9 118.0(9) . . ?
C7 C8 C13 125.7(8) . . ?
C9 C8 C13 116.3(9) . . ?
C10 C9 C8 118.9(10) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 122.9(10) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 119.5(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 116.7(9) . . ?
C11 C12 C16 121.6(9) . . ?
C7 C12 C16 121.6(7) . . ?
C15 C13 C14 113.0(10) . . ?
C15 C13 C8 113.1(12) . . ?
C14 C13 C8 113.2(8) . . ?
C15 C13 H13 105.6 . . ?
C14 C13 H13 105.6 . . ?
C8 C13 H13 105.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 113.4(9) . . ?
C12 C16 C17 112.9(8) . . ?
C18 C16 C17 107.6(10) . . ?
C12 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 N1 C1 115.4(7) . . ?
C5 N1 Zn1 113.5(6) . . ?
C1 N1 Zn1 131.0(6) . . ?
C6 N2 C7 117.6(7) . . ?
C6 N2 Zn1 114.8(6) . . ?
C7 N2 Zn1 127.1(5) . . ?
N2 Zn1 N1 79.4(3) . . ?
N2 Zn1 Cl1 118.7(2) . . ?
N1 Zn1 Cl1 114.5(2) . . ?
N2 Zn1 Cl2 110.1(2) . . ?
N1 Zn1 Cl2 114.2(2) . . ?
Cl1 Zn1 Cl2 115.12(12) . . ?

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
N1 C1 C2 C3 -4.6(18) . . . . ?
Br1 C1 C2 C3 -178.3(9) . . . . ?
C1 C2 C3 C4 1.9(18) . . . . ?
C2 C3 C4 C5 0.1(17) . . . . ?
C3 C4 C5 N1 0.2(16) . . . . ?
C3 C4 C5 C6 -179.2(10) . . . . ?
N1 C5 C6 N2 1.0(11) . . . . ?
C4 C5 C6 N2 -179.6(9) . . . . ?
C12 C7 C8 C9 0.7(13) . . . . ?
N2 C7 C8 C9 -175.0(8) . . . . ?
C12 C7 C8 C13 179.6(9) . . . . ?
N2 C7 C8 C13 4.0(13) . . . . ?
C7 C8 C9 C10 2.0(15) . . . . ?
C13 C8 C9 C10 -177.0(10) . . . . ?
C8 C9 C10 C11 -3.5(17) . . . . ?
C9 C10 C11 C12 2.1(16) . . . . ?
C10 C11 C12 C7 0.6(12) . . . . ?
C10 C11 C12 C16 -175.3(9) . . . . ?
C8 C7 C12 C11 -2.0(12) . . . . ?
N2 C7 C12 C11 173.7(7) . . . . ?
C8 C7 C12 C16 173.9(8) . . . . ?
N2 C7 C12 C16 -10.4(11) . . . . ?
C7 C8 C13 C15 123.2(11) . . . . ?
C9 C8 C13 C15 -57.9(13) . . . . ?
C7 C8 C13 C14 -106.7(12) . . . . ?
C9 C8 C13 C14 72.3(13) . . . . ?
C11 C12 C16 C18 -41.1(13) . . . . ?
C7 C12 C16 C18 143.2(10) . . . . ?
C11 C12 C16 C17 81.7(11) . . . . ?
C7 C12 C16 C17 -94.0(10) . . . . ?
C4 C5 N1 C1 -2.5(14) . . . . ?
C6 C5 N1 C1 176.9(8) . . . . ?
C4 C5 N1 Zn1 176.8(8) . . . . ?
C6 C5 N1 Zn1 -3.8(10) . . . . ?
C2 C1 N1 C5 4.9(15) . . . . ?
Br1 C1 N1 C5 178.8(7) . . . . ?
C2 C1 N1 Zn1 -174.3(9) . . . . ?
Br1 C1 N1 Zn1 -0.4(12) . . . . ?
C5 C6 N2 C7 174.1(7) . . . . ?
C5 C6 N2 Zn1 2.4(9) . . . . ?
C8 C7 N2 C6 -66.5(10) . . . . ?
C12 C7 N2 C6 117.5(8) . . . . ?
C8 C7 N2 Zn1 104.0(8) . . . . ?
C12 C7 N2 Zn1 -71.9(9) . . . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.168

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
1 0.000 0.000 -0.003 1213.1 534.5
_platon_squeeze_details          
;
 The residual electron density was assigned to two molecules of the
 pentane solvent [534/6 = 89 e per asymmetric unit; two molecules
 of C5H12 would give 84e].
;

_shelxl_version_number           2013-4

