# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_08086m
_database_code_depnum_ccdc_archive 'CCDC 1040731'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H53 Fe N6 O2'
_chemical_formula_sum            'C40 H53 Fe N6 O2'
_chemical_formula_weight         705.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.019(5)
_cell_length_b                   13.583(4)
_cell_length_c                   17.340(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.552(7)
_cell_angle_gamma                90
_cell_volume                     3727.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4620
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.89

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20526
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         26.153
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7394
_reflns_number_gt                4649
_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       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.1200P)²+6.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7394
_refine_ls_number_parameters     515
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.014
_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
Fe1 Fe 0.26656(4) 0.30722(5) 0.58359(4) 0.0319(2) Uani 1 1 d D . . . .
O1 O 0.1868(6) 0.3107(7) 0.6421(6) 0.0731(18) Uani 0.656(6) 1 d D U P A 1
O2 O 0.1409(4) 0.2681(7) 0.4937(4) 0.0747(15) Uani 0.656(6) 1 d D U P A 1
O1' O 0.1886(10) 0.2736(15) 0.6405(12) 0.072(2) Uani 0.344(6) 1 d D U P A 2
O2' O 0.1404(4) 0.3485(11) 0.4976(7) 0.0657(17) Uani 0.344(6) 1 d D U P A 2
N1 N 0.2601(3) 0.3932(3) 0.4797(2) 0.0327(9) Uani 1 1 d . . . . .
N2 N 0.2785(2) 0.1873(3) 0.5153(2) 0.0300(9) Uani 1 1 d . . . . .
N3 N 0.3455(2) 0.2266(3) 0.6963(2) 0.0310(9) Uani 1 1 d . . . . .
N4 N 0.3190(2) 0.4318(3) 0.6594(2) 0.0269(8) Uani 1 1 d . . . . .
N5 N 0.1093(6) 0.3124(9) 0.5983(5) 0.0718(16) Uani 0.656(6) 1 d D U P A 1
N6 N 0.0844(4) 0.2971(8) 0.5185(5) 0.0702(13) Uani 0.656(6) 1 d D U P A 1
N5' N 0.1111(12) 0.2776(17) 0.5961(9) 0.0718(18) Uani 0.344(6) 1 d D U P A 2
N6' N 0.0863(7) 0.3024(16) 0.5180(8) 0.0711(15) Uani 0.344(6) 1 d D U P A 2
C1 C 0.2569(3) 0.4949(4) 0.4743(3) 0.0390(12) Uani 1 1 d . . . . .
C2 C 0.2286(4) 0.5275(4) 0.3844(3) 0.0448(14) Uani 1 1 d . . . . .
C3 C 0.2123(3) 0.4438(4) 0.3352(3) 0.0399(13) Uani 1 1 d . . . . .
C4 C 0.2321(3) 0.3610(4) 0.3945(3) 0.0340(11) Uani 1 1 d . . . . .
C5 C 0.2228(3) 0.2630(4) 0.3698(3) 0.0338(11) Uani 1 1 d . . . . .
H5 H 0.2000 0.2498 0.3088 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2433(3) 0.1821(4) 0.4250(3) 0.0315(11) Uani 1 1 d . . . . .
C7 C 0.2314(3) 0.0806(4) 0.3965(3) 0.0361(12) Uani 1 1 d . . . . .
C8 C 0.2620(3) 0.0253(4) 0.4697(3) 0.0364(12) Uani 1 1 d . . . . .
C9 C 0.2904(3) 0.0912(4) 0.5437(3) 0.0322(11) Uani 1 1 d . . . . .
C10 C 0.3272(3) 0.0633(4) 0.6312(3) 0.0315(10) Uani 1 1 d . . . . .
H10 H 0.3349 -0.0053 0.6432 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3535(3) 0.1251(3) 0.7021(3) 0.0296(10) Uani 1 1 d . . . . .
C12 C 0.3897(3) 0.0936(4) 0.7936(3) 0.0318(11) Uani 1 1 d . . . . .
C13 C 0.4024(3) 0.1761(3) 0.8417(3) 0.0291(10) Uani 1 1 d . . . . .
C14 C 0.3754(3) 0.2585(3) 0.7816(3) 0.0289(10) Uani 1 1 d . . . . .
C15 C 0.3782(3) 0.3564(3) 0.8051(3) 0.0271(10) Uani 1 1 d . . . . .
H15 H 0.3988 0.3694 0.8658 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3547(3) 0.4369(3) 0.7503(3) 0.0278(10) Uani 1 1 d . . . . .
C17 C 0.3628(3) 0.5378(3) 0.7780(3) 0.0286(10) Uani 1 1 d . . . . .
C18 C 0.3335(3) 0.5953(4) 0.7045(3) 0.0296(10) Uani 1 1 d . . . . .
C19 C 0.3063(3) 0.5279(4) 0.6311(3) 0.0313(11) Uani 1 1 d . . . . .
C20 C 0.2769(3) 0.5566(4) 0.5445(3) 0.0353(11) Uani 1 1 d . . . . .
H20 H 0.2700 0.6253 0.5325 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2201(4) 0.6365(5) 0.3547(4) 0.0589(17) Uani 1 1 d . . . . .
H21A H 0.2642 0.6768 0.4019 0.071 Uiso 1 1 calc R U . . .
H21B H 0.2278 0.6417 0.3020 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1362(4) 0.6725(5) 0.3346(4) 0.070(2) Uani 1 1 d . . . . .
H22A H 0.0928 0.6335 0.2868 0.105 Uiso 1 1 d R U . . .
H22B H 0.1308 0.7417 0.3167 0.105 Uiso 1 1 d R U . . .
H22C H 0.1287 0.6668 0.3868 0.105 Uiso 1 1 d R U . . .
C23 C 0.1780(4) 0.4354(4) 0.2371(3) 0.0461(14) Uani 1 1 d . . . . .
H23A H 0.2068 0.3804 0.2246 0.055 Uiso 1 1 calc R U . . .
H23B H 0.1909 0.4967 0.2150 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0831(4) 0.4178(6) 0.1887(4) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.0703 0.3554 0.2081 0.106 Uiso 1 1 d R U . . .
H24B H 0.0634 0.4151 0.1253 0.106 Uiso 1 1 d R U . . .
H24C H 0.0546 0.4718 0.2015 0.106 Uiso 1 1 d R U . . .
C25 C 0.1862(3) 0.0491(4) 0.3016(3) 0.0413(13) Uani 1 1 d . . . . .
H25A H 0.1983 -0.0212 0.2973 0.050 Uiso 1 1 calc R U . . .
H25B H 0.2075 0.0880 0.2679 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0913(3) 0.0637(5) 0.2620(4) 0.0580(17) Uani 1 1 d . . . . .
H26A H 0.0701 0.0219 0.2934 0.087 Uiso 1 1 d R U . . .
H26B H 0.0636 0.0452 0.1998 0.087 Uiso 1 1 d R U . . .
H26C H 0.0789 0.1328 0.2675 0.087 Uiso 1 1 d R U . . .
C27 C 0.2620(4) -0.0859(4) 0.4772(4) 0.0471(14) Uani 1 1 d . . . . .
H27A H 0.3166 -0.1074 0.5266 0.056 Uiso 1 1 calc R U . . .
H27B H 0.2567 -0.1156 0.4227 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1897(4) -0.1232(4) 0.4925(4) 0.0556(16) Uani 1 1 d . . . . .
H28A H 0.1947 -0.0941 0.5465 0.083 Uiso 1 1 d R U . . .
H28B H 0.1929 -0.1951 0.4981 0.083 Uiso 1 1 d R U . . .
H28C H 0.1354 -0.1044 0.4427 0.083 Uiso 1 1 d R U . . .
C29 C 0.4094(3) -0.0110(4) 0.8240(3) 0.0342(11) Uani 1 1 d . . . . .
H29A H 0.3658 -0.0546 0.7798 0.041 Uiso 1 1 calc R U . . .
H29B H 0.4071 -0.0184 0.8797 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4962(3) -0.0432(4) 0.8384(3) 0.0386(12) Uani 1 1 d . . . . .
H30A H 0.4988 -0.0354 0.7836 0.058 Uiso 1 1 d R U . . .
H30B H 0.5056 -0.1124 0.8566 0.058 Uiso 1 1 d R U . . .
H30C H 0.5398 -0.0024 0.8843 0.058 Uiso 1 1 d R U . . .
C31 C 0.4374(3) 0.1824(4) 0.9399(3) 0.0318(11) Uani 1 1 d . . . . .
H31A H 0.4244 0.1204 0.9610 0.038 Uiso 1 1 calc R U . . .
H31B H 0.4087 0.2367 0.9533 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5326(3) 0.1999(4) 0.9900(3) 0.0337(11) Uani 1 1 d . . . . .
H32A H 0.5618 0.1454 0.9788 0.051 Uiso 1 1 d R U . . .
H32B H 0.5512 0.2038 1.0530 0.051 Uiso 1 1 d R U . . .
H32C H 0.5459 0.2618 0.9702 0.051 Uiso 1 1 d R U . . .
C33 C 0.4035(3) 0.5712(4) 0.8723(3) 0.0311(11) Uani 1 1 d . . . . .
H33A H 0.3875 0.5254 0.9063 0.037 Uiso 1 1 calc R U . . .
H33B H 0.3819 0.6374 0.8751 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4990(3) 0.5753(4) 0.9139(3) 0.0378(12) Uani 1 1 d . . . . .
H34A H 0.5209 0.5099 0.9118 0.057 Uiso 1 1 d R U . . .
H34B H 0.5226 0.5965 0.9752 0.057 Uiso 1 1 d R U . . .
H34C H 0.5153 0.6223 0.8818 0.057 Uiso 1 1 d R U . . .
C35 C 0.3334(3) 0.7055(3) 0.6988(3) 0.0363(12) Uani 1 1 d . . . . .
H35A H 0.3333 0.7340 0.7513 0.044 Uiso 1 1 calc R U . . .
H35B H 0.2812 0.7273 0.6465 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4099(4) 0.7440(4) 0.6928(4) 0.0491(14) Uani 1 1 d . . . . .
H36A H 0.4616 0.7267 0.7464 0.074 Uiso 1 1 d R U . . .
H36B H 0.4058 0.8158 0.6862 0.074 Uiso 1 1 d R U . . .
H36C H 0.4112 0.7146 0.6419 0.074 Uiso 1 1 d R U . . .
C37 C -0.0079(6) 0.2853(5) 0.4482(5) 0.0774(16) Uani 0.656(6) 1 d D U P A 1
C38 C -0.0607(5) 0.3156(8) 0.4912(7) 0.083(2) Uani 0.656(6) 1 d D U P A 1
H38A H -0.0363 0.3758 0.5250 0.124 Uiso 0.656(6) 1 d R U P A 1
H38B H -0.0601 0.2635 0.5306 0.124 Uiso 0.656(6) 1 d R U P A 1
H38C H -0.1190 0.3282 0.4461 0.124 Uiso 0.656(6) 1 d R U P A 1
C39 C -0.0201(6) 0.1779(7) 0.4208(6) 0.069(2) Uani 0.656(6) 1 d D U P A 1
H39A H 0.0300 0.1535 0.4184 0.104 Uiso 0.656(6) 1 d R U P A 1
H39B H -0.0699 0.1707 0.3629 0.104 Uiso 0.656(6) 1 d R U P A 1
H39C H -0.0283 0.1398 0.4641 0.104 Uiso 0.656(6) 1 d R U P A 1
C40 C -0.0202(7) 0.3536(7) 0.3738(6) 0.091(3) Uani 0.656(6) 1 d D U P A 1
H40A H -0.0022 0.3193 0.3358 0.136 Uiso 0.656(6) 1 d R U P A 1
H40B H 0.0145 0.4126 0.3983 0.136 Uiso 0.656(6) 1 d R U P A 1
H40C H -0.0796 0.3727 0.3394 0.136 Uiso 0.656(6) 1 d R U P A 1
C37' C -0.0043(8) 0.3118(10) 0.4431(7) 0.0791(17) Uani 0.344(6) 1 d D U P A 2
C38' C -0.0527(10) 0.2238(13) 0.4498(13) 0.091(3) Uani 0.344(6) 1 d D U P A 2
H38D H -0.1134 0.2361 0.4139 0.136 Uiso 0.344(6) 1 d R U P A 2
H38E H -0.0386 0.2199 0.5118 0.136 Uiso 0.344(6) 1 d R U P A 2
H38F H -0.0380 0.1615 0.4319 0.136 Uiso 0.344(6) 1 d R U P A 2
C39' C -0.0377(12) 0.4088(12) 0.4574(12) 0.091(3) Uani 0.344(6) 1 d D U P A 2
H39D H -0.0425 0.4093 0.5114 0.136 Uiso 0.344(6) 1 d R U P A 2
H39E H -0.0929 0.4238 0.4072 0.136 Uiso 0.344(6) 1 d R U P A 2
H39F H 0.0035 0.4584 0.4616 0.136 Uiso 0.344(6) 1 d R U P A 2
C40' C 0.0016(12) 0.3112(15) 0.3585(8) 0.084(3) Uani 0.344(6) 1 d D U P A 2
H40D H 0.0453 0.3558 0.3605 0.126 Uiso 0.344(6) 1 d R U P A 2
H40E H -0.0531 0.3288 0.3089 0.126 Uiso 0.344(6) 1 d R U P A 2
H40F H 0.0158 0.2433 0.3515 0.126 Uiso 0.344(6) 1 d R U P A 2


_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 N4 2.073(4) . ?
Fe1 N2 2.084(4) . ?
Fe1 N3 2.094(4) . ?
Fe1 N1 2.104(4) . ?
Fe1 O2 2.113(6) . ?
Fe1 O2' 2.114(6) . ?
Fe1 O1' 2.116(5) . ?
Fe1 O1 2.118(5) . ?
O1 N5 1.231(7) . ?
O2 N6 1.340(9) . ?
O1' N5' 1.232(8) . ?
O2' N6' 1.342(9) . ?
N1 C1 1.383(7) . ?
N1 C4 1.385(5) . ?
N2 C9 1.375(6) . ?
N2 C6 1.382(6) . ?
N3 C14 1.381(5) . ?
N3 C11 1.384(6) . ?
N4 C19 1.375(6) . ?
N4 C16 1.391(5) . ?
N5 N6 1.250(8) . ?
N6 C37 1.529(9) . ?
N5' N6' 1.252(9) . ?
N6' C37' 1.529(9) . ?
C1 C20 1.377(7) . ?
C1 C2 1.457(6) . ?
C2 C3 1.366(7) . ?
C2 C21 1.552(8) . ?
C3 C4 1.448(7) . ?
C3 C23 1.511(6) . ?
C4 C5 1.384(7) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(7) . ?
C7 C8 1.345(7) . ?
C7 C25 1.508(6) . ?
C8 C9 1.444(6) . ?
C8 C27 1.515(7) . ?
C9 C10 1.387(6) . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.461(6) . ?
C12 C13 1.351(7) . ?
C12 C29 1.497(7) . ?
C13 C14 1.446(6) . ?
C13 C31 1.509(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.437(6) . ?
C17 C18 1.366(6) . ?
C17 C33 1.507(6) . ?
C18 C19 1.450(6) . ?
C18 C35 1.501(7) . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.465(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9798 . ?
C22 H22B 0.9799 . ?
C22 H22C 0.9799 . ?
C23 C24 1.521(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9798 . ?
C24 H24B 0.9798 . ?
C24 H24C 0.9798 . ?
C25 C26 1.521(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9798 . ?
C26 H26B 0.9799 . ?
C26 H26C 0.9799 . ?
C27 C28 1.534(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9797 . ?
C28 H28B 0.9799 . ?
C28 H28C 0.9796 . ?
C29 C30 1.525(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9798 . ?
C30 H30B 0.9799 . ?
C30 H30C 0.9796 . ?
C31 C32 1.526(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9798 . ?
C32 H32B 0.9799 . ?
C32 H32C 0.9798 . ?
C33 C34 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9798 . ?
C34 H34B 0.9799 . ?
C34 H34C 0.9798 . ?
C35 C36 1.523(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9799 . ?
C36 H36B 0.9797 . ?
C36 H36C 0.9799 . ?
C37 C40 1.517(6) . ?
C37 C39 1.518(6) . ?
C37 C38 1.518(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37' C38' 1.518(6) . ?
C37' C39' 1.519(6) . ?
C37' C40' 1.519(6) . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N2 149.17(15) . . ?
N4 Fe1 N3 86.25(15) . . ?
N2 Fe1 N3 85.01(15) . . ?
N4 Fe1 N1 84.93(14) . . ?
N2 Fe1 N1 85.75(15) . . ?
N3 Fe1 N1 145.55(16) . . ?
N4 Fe1 O2 132.5(3) . . ?
N2 Fe1 O2 75.5(2) . . ?
N3 Fe1 O2 124.6(3) . . ?
N1 Fe1 O2 84.7(2) . . ?
N4 Fe1 O2' 104.0(4) . . ?
N2 Fe1 O2' 100.1(4) . . ?
N3 Fe1 O2' 145.0(3) . . ?
N1 Fe1 O2' 69.4(3) . . ?
N4 Fe1 O1' 94.8(6) . . ?
N2 Fe1 O1' 111.6(6) . . ?
N3 Fe1 O1' 76.0(6) . . ?
N1 Fe1 O1' 137.9(6) . . ?
O2' Fe1 O1' 69.9(6) . . ?
N4 Fe1 O1 83.5(3) . . ?
N2 Fe1 O1 124.5(3) . . ?
N3 Fe1 O1 83.0(3) . . ?
N1 Fe1 O1 128.7(3) . . ?
O2 Fe1 O1 68.0(3) . . ?
N5 O1 Fe1 122.3(8) . . ?
N6 O2 Fe1 113.6(5) . . ?
N5' O1' Fe1 120.3(14) . . ?
N6' O2' Fe1 111.2(8) . . ?
C1 N1 C4 105.1(4) . . ?
C1 N1 Fe1 126.6(3) . . ?
C4 N1 Fe1 125.5(3) . . ?
C9 N2 C6 105.4(4) . . ?
C9 N2 Fe1 125.4(3) . . ?
C6 N2 Fe1 124.6(3) . . ?
C14 N3 C11 105.1(4) . . ?
C14 N3 Fe1 125.4(3) . . ?
C11 N3 Fe1 126.1(3) . . ?
C19 N4 C16 105.4(4) . . ?
C19 N4 Fe1 126.9(3) . . ?
C16 N4 Fe1 125.7(3) . . ?
O1 N5 N6 112.3(10) . . ?
N5 N6 O2 118.6(8) . . ?
N5 N6 C37 125.3(7) . . ?
O2 N6 C37 114.6(6) . . ?
O1' N5' N6' 113.6(19) . . ?
N5' N6' O2' 118.8(13) . . ?
N5' N6' C37' 128.8(12) . . ?
O2' N6' C37' 110.5(8) . . ?
C20 C1 N1 124.3(4) . . ?
C20 C1 C2 124.7(5) . . ?
N1 C1 C2 111.0(4) . . ?
C3 C2 C1 106.0(5) . . ?
C3 C2 C21 128.9(5) . . ?
C1 C2 C21 125.0(5) . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 C23 128.0(5) . . ?
C4 C3 C23 124.7(5) . . ?
C5 C4 N1 124.3(4) . . ?
C5 C4 C3 125.1(4) . . ?
N1 C4 C3 110.6(4) . . ?
C4 C5 C6 126.5(4) . . ?
C4 C5 H5 116.7 . . ?
C6 C5 H5 116.7 . . ?
N2 C6 C5 124.7(4) . . ?
N2 C6 C7 110.4(4) . . ?
C5 C6 C7 124.9(4) . . ?
C8 C7 C6 106.5(4) . . ?
C8 C7 C25 129.4(5) . . ?
C6 C7 C25 123.9(5) . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 C27 128.4(5) . . ?
C9 C8 C27 123.8(5) . . ?
N2 C9 C10 124.2(4) . . ?
N2 C9 C8 110.0(4) . . ?
C10 C9 C8 125.7(5) . . ?
C11 C10 C9 126.3(5) . . ?
C11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C10 C11 N3 124.3(4) . . ?
C10 C11 C12 125.2(4) . . ?
N3 C11 C12 110.4(4) . . ?
C13 C12 C11 106.5(4) . . ?
C13 C12 C29 128.8(4) . . ?
C11 C12 C29 124.7(4) . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 C31 127.0(4) . . ?
C14 C13 C31 125.7(4) . . ?
N3 C14 C15 123.9(4) . . ?
N3 C14 C13 110.7(4) . . ?
C15 C14 C13 125.4(4) . . ?
C16 C15 C14 127.2(4) . . ?
C16 C15 H15 116.4 . . ?
C14 C15 H15 116.4 . . ?
C15 C16 N4 124.5(4) . . ?
C15 C16 C17 125.4(4) . . ?
N4 C16 C17 110.1(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 C33 127.6(4) . . ?
C16 C17 C33 124.7(4) . . ?
C17 C18 C19 106.0(4) . . ?
C17 C18 C35 128.2(4) . . ?
C19 C18 C35 125.6(4) . . ?
N4 C19 C20 124.5(4) . . ?
N4 C19 C18 110.9(4) . . ?
C20 C19 C18 124.5(4) . . ?
C1 C20 C19 126.0(5) . . ?
C1 C20 H20 117.0 . . ?
C19 C20 H20 117.0 . . ?
C22 C21 C2 108.9(6) . . ?
C22 C21 H21A 109.9 . . ?
C2 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C2 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.4(4) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.3 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 111.0(4) . . ?
C7 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C7 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.9 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.3(5) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.4(4) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.6(4) . . ?
C13 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C13 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.4(4) . . ?
C17 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C17 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.0(4) . . ?
C18 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C18 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.6 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C39 112.4(4) . . ?
C40 C37 C38 112.4(4) . . ?
C39 C37 C38 112.5(4) . . ?
C40 C37 N6 106.0(5) . . ?
C39 C37 N6 106.9(5) . . ?
C38 C37 N6 106.1(5) . . ?
C37 C38 H38A 108.3 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.9 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.8 . . ?
C37 C39 H39B 109.9 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 108.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 108.7 . . ?
C37 C40 H40B 109.1 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 110.6 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38' C37' C39' 112.5(4) . . ?
C38' C37' C40' 112.3(4) . . ?
C39' C37' C40' 112.3(4) . . ?
C38' C37' N6' 106.7(5) . . ?
C39' C37' N6' 106.2(5) . . ?
C40' C37' N6' 106.4(5) . . ?
C37' C38' H38D 108.9 . . ?
C37' C38' H38E 105.6 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 113.8 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37' C39' H39D 112.7 . . ?
C37' C39' H39E 110.4 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 105.2 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37' C40' H40D 112.8 . . ?
C37' C40' H40E 110.0 . . ?
H40D C40' H40E 109.5 . . ?
C37' C40' H40F 105.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 N5 N6 10.0(14) . . . . ?
O1 N5 N6 O2 9.2(16) . . . . ?
O1 N5 N6 C37 174.2(8) . . . . ?
Fe1 O2 N6 N5 -23.2(14) . . . . ?
Fe1 O2 N6 C37 170.2(5) . . . . ?
Fe1 O1' N5' N6' 0(3) . . . . ?
O1' N5' N6' O2' -19(3) . . . . ?
O1' N5' N6' C37' 177.7(16) . . . . ?
Fe1 O2' N6' N5' 29(3) . . . . ?
Fe1 O2' N6' C37' -165.6(8) . . . . ?
C4 N1 C1 C20 177.8(5) . . . . ?
Fe1 N1 C1 C20 15.9(7) . . . . ?
C4 N1 C1 C2 -1.6(6) . . . . ?
Fe1 N1 C1 C2 -163.5(4) . . . . ?
C20 C1 C2 C3 -177.6(5) . . . . ?
N1 C1 C2 C3 1.8(6) . . . . ?
C20 C1 C2 C21 2.6(9) . . . . ?
N1 C1 C2 C21 -178.0(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C21 C2 C3 C4 178.6(6) . . . . ?
C1 C2 C3 C23 177.4(5) . . . . ?
C21 C2 C3 C23 -2.8(10) . . . . ?
C1 N1 C4 C5 -177.8(5) . . . . ?
Fe1 N1 C4 C5 -15.6(7) . . . . ?
C1 N1 C4 C3 0.9(6) . . . . ?
Fe1 N1 C4 C3 163.0(3) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C23 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 N1 0.2(6) . . . . ?
C23 C3 C4 N1 -178.4(5) . . . . ?
N1 C4 C5 C6 -3.4(8) . . . . ?
C3 C4 C5 C6 178.1(5) . . . . ?
C9 N2 C6 C5 -178.4(4) . . . . ?
Fe1 N2 C6 C5 24.7(6) . . . . ?
C9 N2 C6 C7 1.3(5) . . . . ?
Fe1 N2 C6 C7 -155.7(3) . . . . ?
C4 C5 C6 N2 -1.4(8) . . . . ?
C4 C5 C6 C7 179.1(5) . . . . ?
N2 C6 C7 C8 -2.0(5) . . . . ?
C5 C6 C7 C8 177.6(5) . . . . ?
N2 C6 C7 C25 173.4(4) . . . . ?
C5 C6 C7 C25 -6.9(8) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C25 C7 C8 C9 -173.2(5) . . . . ?
C6 C7 C8 C27 177.2(5) . . . . ?
C25 C7 C8 C27 2.1(9) . . . . ?
C6 N2 C9 C10 177.9(5) . . . . ?
Fe1 N2 C9 C10 -25.4(6) . . . . ?
C6 N2 C9 C8 -0.1(5) . . . . ?
Fe1 N2 C9 C8 156.6(3) . . . . ?
C7 C8 C9 N2 -1.2(6) . . . . ?
C27 C8 C9 N2 -176.8(5) . . . . ?
C7 C8 C9 C10 -179.1(5) . . . . ?
C27 C8 C9 C10 5.3(8) . . . . ?
N2 C9 C10 C11 3.2(8) . . . . ?
C8 C9 C10 C11 -179.2(5) . . . . ?
C9 C10 C11 N3 1.3(8) . . . . ?
C9 C10 C11 C12 178.0(5) . . . . ?
C14 N3 C11 C10 176.8(4) . . . . ?
Fe1 N3 C11 C10 16.8(7) . . . . ?
C14 N3 C11 C12 -0.3(5) . . . . ?
Fe1 N3 C11 C12 -160.3(3) . . . . ?
C10 C11 C12 C13 -176.5(5) . . . . ?
N3 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C29 4.8(8) . . . . ?
N3 C11 C12 C29 -178.2(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C29 C12 C13 C14 178.1(5) . . . . ?
C11 C12 C13 C31 178.9(4) . . . . ?
C29 C12 C13 C31 -2.4(8) . . . . ?
C11 N3 C14 C15 -179.8(4) . . . . ?
Fe1 N3 C14 C15 -19.7(7) . . . . ?
C11 N3 C14 C13 0.0(5) . . . . ?
Fe1 N3 C14 C13 160.1(3) . . . . ?
C12 C13 C14 N3 0.3(5) . . . . ?
C31 C13 C14 N3 -179.1(4) . . . . ?
C12 C13 C14 C15 -179.8(5) . . . . ?
C31 C13 C14 C15 0.7(7) . . . . ?
N3 C14 C15 C16 -1.5(8) . . . . ?
C13 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 N4 3.6(8) . . . . ?
C14 C15 C16 C17 -176.5(5) . . . . ?
C19 N4 C16 C15 -179.3(4) . . . . ?
Fe1 N4 C16 C15 15.9(6) . . . . ?
C19 N4 C16 C17 0.8(5) . . . . ?
Fe1 N4 C16 C17 -163.9(3) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
N4 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C17 C33 3.9(7) . . . . ?
N4 C16 C17 C33 -176.2(4) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C33 C17 C18 C19 175.7(4) . . . . ?
C16 C17 C18 C35 -175.9(5) . . . . ?
C33 C17 C18 C35 -0.7(8) . . . . ?
C16 N4 C19 C20 175.4(5) . . . . ?
Fe1 N4 C19 C20 -20.1(7) . . . . ?
C16 N4 C19 C18 -0.5(5) . . . . ?
Fe1 N4 C19 C18 164.0(3) . . . . ?
C17 C18 C19 N4 -0.1(5) . . . . ?
C35 C18 C19 N4 176.5(4) . . . . ?
C17 C18 C19 C20 -175.9(5) . . . . ?
C35 C18 C19 C20 0.6(8) . . . . ?
N1 C1 C20 C19 2.7(9) . . . . ?
C2 C1 C20 C19 -178.0(5) . . . . ?
N4 C19 C20 C1 -0.7(8) . . . . ?
C18 C19 C20 C1 174.7(5) . . . . ?
C3 C2 C21 C22 92.9(7) . . . . ?
C1 C2 C21 C22 -87.3(7) . . . . ?
C2 C3 C23 C24 -97.1(7) . . . . ?
C4 C3 C23 C24 81.2(7) . . . . ?
C8 C7 C25 C26 100.9(7) . . . . ?
C6 C7 C25 C26 -73.5(6) . . . . ?
C7 C8 C27 C28 -98.9(6) . . . . ?
C9 C8 C27 C28 75.7(6) . . . . ?
C13 C12 C29 C30 -93.2(6) . . . . ?
C11 C12 C29 C30 85.2(6) . . . . ?
C12 C13 C31 C32 94.1(6) . . . . ?
C14 C13 C31 C32 -86.6(6) . . . . ?
C18 C17 C33 C34 -92.8(6) . . . . ?
C16 C17 C33 C34 81.6(6) . . . . ?
C17 C18 C35 C36 95.4(6) . . . . ?
C19 C18 C35 C36 -80.4(6) . . . . ?
N5 N6 C37 C40 130.5(11) . . . . ?
O2 N6 C37 C40 -64.0(9) . . . . ?
N5 N6 C37 C39 -109.5(11) . . . . ?
O2 N6 C37 C39 56.1(9) . . . . ?
N5 N6 C37 C38 10.8(12) . . . . ?
O2 N6 C37 C38 176.4(9) . . . . ?
N5' N6' C37' C38' -42(2) . . . . ?
O2' N6' C37' C38' 153.9(15) . . . . ?
N5' N6' C37' C39' 78(2) . . . . ?
O2' N6' C37' C39' -85.9(15) . . . . ?
N5' N6' C37' C40' -162(2) . . . . ?
O2' N6' C37' C40' 33.9(15) . . . . ?

_refine_diff_density_max         1.231
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1040732'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
#data_11109n 

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H37 Fe N6 O2, C H2 Cl2'
_chemical_formula_sum            'C49 H39 Cl2 Fe N6 O2'
_chemical_formula_weight         870.61

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'
O O 0.0106 0.0060 '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'
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                   9.7262(15)
_cell_length_b                   13.217(2)
_cell_length_c                   17.511(3)
_cell_angle_alpha                95.746(3)
_cell_angle_beta                 105.162(3)
_cell_angle_gamma                100.150(4)
_cell_volume                     2113.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9070
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.40

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015c)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20598
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8306
_reflns_number_gt                6817
_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       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_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)+(0.0800P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8306
_refine_ls_number_parameters     626
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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
Fe1 Fe 0.37891(5) 0.33868(3) 0.70196(3) 0.01301(13) Uani 1 1 d . . . . .
O1 O 0.2155(2) 0.23960(17) 0.72777(14) 0.0211(5) Uani 1 1 d . . . . .
O2 O 0.2404(2) 0.42560(18) 0.73179(15) 0.0227(5) Uani 1 1 d . . . . .
N1 N 0.4082(3) 0.1858(2) 0.66690(15) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.3218(3) 0.3444(2) 0.57937(15) 0.0144(5) Uani 1 1 d . . . . .
N3 N 0.4862(3) 0.4980(2) 0.71338(15) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.5403(3) 0.3369(2) 0.80695(15) 0.0144(5) Uani 1 1 d . . . . .
N5 N 0.1099(3) 0.2753(2) 0.74672(17) 0.0203(6) Uani 1 1 d . . . . .
N6 N 0.1266(3) 0.3723(2) 0.74775(15) 0.0164(6) Uani 1 1 d . . . . .
C1 C 0.4434(4) 0.1183(3) 0.72017(19) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.3988(4) 0.0129(3) 0.67831(18) 0.0202(7) Uani 1 1 d . . . . .
H2 H 0.4116 -0.0480 0.7015 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3363(3) 0.0162(3) 0.6014(2) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.2972 -0.0415 0.5596 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3397(3) 0.1238(2) 0.59388(18) 0.0153(6) Uani 1 1 d . . . . .
C5 C 0.2779(3) 0.1592(2) 0.52308(18) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.2728(3) 0.2627(2) 0.51717(18) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.2213(3) 0.3002(3) 0.44311(19) 0.0185(7) Uani 1 1 d . . . . .
H7 H 0.1831 0.2596 0.3914 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2371(3) 0.4041(3) 0.46068(19) 0.0196(7) Uani 1 1 d . . . . .
H8 H 0.2103 0.4500 0.4237 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3015(3) 0.4324(2) 0.54511(18) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.3446(3) 0.5345(2) 0.58441(19) 0.0167(6) Uani 1 1 d . . . . .
C11 C 0.4339(3) 0.5642(2) 0.66243(19) 0.0180(7) Uani 1 1 d . . . . .
C12 C 0.4821(4) 0.6697(3) 0.7024(2) 0.0247(8) Uani 1 1 d . . . . .
H12 H 0.4623 0.7299 0.6799 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5610(4) 0.6677(3) 0.7779(2) 0.0247(8) Uani 1 1 d . . . . .
H13 H 0.6071 0.7260 0.8185 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5618(3) 0.5599(2) 0.78525(19) 0.0177(7) Uani 1 1 d . . . . .
C15 C 0.6220(3) 0.5253(2) 0.85637(19) 0.0171(7) Uani 1 1 d . . . . .
C16 C 0.6136(3) 0.4209(2) 0.86543(18) 0.0159(6) Uani 1 1 d . . . . .
C17 C 0.6846(3) 0.3848(3) 0.93699(19) 0.0189(7) Uani 1 1 d . . . . .
H17 H 0.7428 0.4269 0.9859 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6535(4) 0.2803(2) 0.92200(19) 0.0208(7) Uani 1 1 d . . . . .
H18 H 0.6842 0.2349 0.9587 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5657(3) 0.2498(3) 0.84055(19) 0.0175(7) Uani 1 1 d . . . . .
C20 C 0.5155(4) 0.1472(2) 0.80228(17) 0.0192(7) Uani 1 1 d D U . . .
C21 C 0.2156(3) 0.0822(2) 0.44765(18) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.0659(4) 0.0500(3) 0.4147(2) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.0020 0.0749 0.4412 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0095(4) -0.0181(3) 0.3434(2) 0.0248(8) Uani 1 1 d . . . . .
H23 H -0.0931 -0.0395 0.3210 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1015(4) -0.0553(3) 0.3045(2) 0.0237(7) Uani 1 1 d . . . . .
H24 H 0.0621 -0.1019 0.2555 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2505(4) -0.0247(3) 0.3369(2) 0.0256(8) Uani 1 1 d . . . . .
H25 H 0.3140 -0.0501 0.3104 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3073(4) 0.0438(3) 0.4088(2) 0.0223(7) Uani 1 1 d . . . . .
H26 H 0.4099 0.0644 0.4315 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2912(3) 0.6164(2) 0.53830(18) 0.0163(6) Uani 1 1 d . . . . .
C28 C 0.1519(4) 0.6315(3) 0.5323(2) 0.0266(8) Uani 1 1 d . . . . .
H28 H 0.0922 0.5910 0.5581 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0989(4) 0.7057(3) 0.4888(2) 0.0299(8) Uani 1 1 d . . . . .
H29 H 0.0032 0.7157 0.4850 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1844(4) 0.7648(3) 0.4511(2) 0.0227(7) Uani 1 1 d . . . . .
H30 H 0.1483 0.8160 0.4218 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3227(4) 0.7492(3) 0.4563(2) 0.0294(8) Uani 1 1 d . . . . .
H31 H 0.3818 0.7888 0.4297 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3756(4) 0.6758(3) 0.5001(2) 0.0271(8) Uani 1 1 d . . . . .
H32 H 0.4716 0.6662 0.5041 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7004(3) 0.6057(2) 0.92855(19) 0.0177(7) Uani 1 1 d . . . . .
C34 C 0.6355(4) 0.6249(3) 0.9885(2) 0.0218(7) Uani 1 1 d . . . . .
H34 H 0.5409 0.5863 0.9840 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7070(4) 0.6998(3) 1.0553(2) 0.0254(8) Uani 1 1 d . . . . .
H35 H 0.6614 0.7118 1.0961 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8434(4) 0.7565(3) 1.0622(2) 0.0249(8) Uani 1 1 d . . . . .
H36 H 0.8924 0.8076 1.1079 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9093(4) 0.7389(3) 1.0025(2) 0.0282(8) Uani 1 1 d . . . . .
H37 H 1.0036 0.7782 1.0070 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8381(4) 0.6641(3) 0.9360(2) 0.0250(8) Uani 1 1 d . . . . .
H38 H 0.8838 0.6526 0.8951 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5332(3) 0.0589(2) 0.84905(14) 0.0240(8) Uani 0.846(2) 1 d D U P A 1
C40 C 0.4125(5) -0.0023(3) 0.8631(2) 0.0306(8) Uani 0.846(2) 1 d D U P A 1
H40 H 0.3189 0.0127 0.8430 0.037 Uiso 0.846(2) 1 calc R U P A 1
C41 C 0.4267(5) -0.0844(3) 0.9057(2) 0.0370(9) Uani 0.846(2) 1 d D U P A 1
H41 H 0.3433 -0.1257 0.9143 0.044 Uiso 0.846(2) 1 calc R U P A 1
C42 C 0.5632(4) -0.1061(3) 0.9358(2) 0.0353(9) Uani 0.846(2) 1 d D U P A 1
H42 H 0.5735 -0.1620 0.9655 0.042 Uiso 0.846(2) 1 calc R U P A 1
C43 C 0.6847(5) -0.0466(3) 0.9227(2) 0.0332(8) Uani 0.846(2) 1 d D U P A 1
H43 H 0.7781 -0.0619 0.9429 0.040 Uiso 0.846(2) 1 calc R U P A 1
C44 C 0.6691(5) 0.0356(3) 0.8798(2) 0.0291(8) Uani 0.846(2) 1 d D U P A 1
H44 H 0.7528 0.0766 0.8714 0.035 Uiso 0.846(2) 1 calc R U P A 1
C39' C 0.5730(16) 0.0660(6) 0.8477(3) 0.0282(13) Uani 0.154(2) 1 d D U P A 2
C40' C 0.4680(17) -0.0002(11) 0.8708(5) 0.0309(12) Uani 0.154(2) 1 d D U P A 2
H40' H 0.3705 0.0093 0.8573 0.037 Uiso 0.154(2) 1 calc R U P A 2
C41' C 0.5035(19) -0.0795(12) 0.9132(7) 0.0333(12) Uani 0.154(2) 1 d D U P A 2
H41' H 0.4318 -0.1247 0.9288 0.040 Uiso 0.154(2) 1 calc R U P A 2
C42' C 0.646(2) -0.0910(10) 0.9321(8) 0.0324(14) Uani 0.154(2) 1 d D U P A 2
H42' H 0.6721 -0.1451 0.9612 0.039 Uiso 0.154(2) 1 calc R U P A 2
C43' C 0.7537(17) -0.0269(9) 0.9103(10) 0.0323(15) Uani 0.154(2) 1 d D U P A 2
H43' H 0.8511 -0.0367 0.9243 0.039 Uiso 0.154(2) 1 calc R U P A 2
C44' C 0.7160(16) 0.0518(7) 0.8676(8) 0.0296(13) Uani 0.154(2) 1 d D U P A 2
H44' H 0.7881 0.0963 0.8519 0.036 Uiso 0.154(2) 1 calc R U P A 2
C45 C 0.0214(4) 0.4312(3) 0.77021(19) 0.0210(7) Uani 1 1 d . . . . .
C46 C -0.0266(4) 0.4927(3) 0.7031(2) 0.0288(8) Uani 1 1 d . . . . .
H46A H 0.0587 0.5393 0.6969 0.043 Uiso 1 1 calc R U . . .
H46B H -0.0944 0.5339 0.7159 0.043 Uiso 1 1 calc R U . . .
H46C H -0.0752 0.4448 0.6530 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1045(4) 0.5024(3) 0.8484(2) 0.0316(9) Uani 1 1 d . . . . .
H47A H 0.1384 0.4605 0.8898 0.047 Uiso 1 1 calc R U . . .
H47B H 0.0402 0.5438 0.8652 0.047 Uiso 1 1 calc R U . . .
H47C H 0.1885 0.5490 0.8408 0.047 Uiso 1 1 calc R U . . .
C48 C -0.1071(4) 0.3550(3) 0.7790(2) 0.0313(9) Uani 1 1 d . . . . .
H48A H -0.1518 0.3060 0.7291 0.047 Uiso 1 1 calc R U . . .
H48B H -0.1789 0.3930 0.7907 0.047 Uiso 1 1 calc R U . . .
H48C H -0.0738 0.3166 0.8230 0.047 Uiso 1 1 calc R U . . .
Cl1A Cl 0.03876(16) -0.04573(11) 0.88612(9) 0.0504(4) Uani 0.846(2) 1 d D U P A
1
C2A C -0.0740(7) -0.1436(3) 0.8103(3) 0.0534(13) Uani 0.846(2) 1 d D U P A 1
H2A1 H -0.1522 -0.1812 0.8299 0.064 Uiso 0.846(2) 1 calc R U P A 1
H2A2 H -0.1204 -0.1118 0.7641 0.064 Uiso 0.846(2) 1 calc R U P A 1
Cl3A Cl 0.02083(19) -0.23180(13) 0.77907(9) 0.0596(5) Uani 0.846(2) 1 d D U P A
1
Cl1' Cl 0.0988(13) -0.1253(9) 0.8802(6) 0.086(2) Uani 0.154(2) 1 d D U P A 2
C2A' C 0.015(2) -0.171(3) 0.7789(8) 0.067(2) Uani 0.154(2) 1 d D U P A 2
H2A3 H -0.0177 -0.1129 0.7521 0.080 Uiso 0.154(2) 1 calc R U P A 2
H2A4 H -0.0721 -0.2259 0.7727 0.080 Uiso 0.154(2) 1 calc R U P A 2
Cl3' Cl 0.1338(13) -0.2197(8) 0.7334(6) 0.084(3) Uani 0.154(2) 1 d D U P A 2


_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 O2 2.050(2) . ?
Fe1 O1 2.051(2) . ?
Fe1 N2 2.085(3) . ?
Fe1 N4 2.087(3) . ?
Fe1 N1 2.141(3) . ?
Fe1 N3 2.144(3) . ?
O1 N5 1.306(3) . ?
O2 N6 1.313(3) . ?
N1 C1 1.375(4) . ?
N1 C4 1.379(4) . ?
N2 C6 1.375(4) . ?
N2 C9 1.382(4) . ?
N3 C14 1.375(4) . ?
N3 C11 1.377(4) . ?
N4 C19 1.376(4) . ?
N4 C16 1.378(4) . ?
N5 N6 1.261(4) . ?
N6 C45 1.495(4) . ?
C1 C20 1.405(4) . ?
C1 C2 1.442(4) . ?
C2 C3 1.333(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.390(5) . ?
C5 C21 1.498(4) . ?
C6 C7 1.434(4) . ?
C7 C8 1.349(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C10 C11 1.388(4) . ?
C10 C27 1.499(4) . ?
C11 C12 1.435(5) . ?
C12 C13 1.350(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.444(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C15 C16 1.396(5) . ?
C15 C33 1.500(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.344(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.433(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C20 C39' 1.499(6) . ?
C20 C39 1.500(5) . ?
C21 C26 1.387(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.379(5) . ?
C27 C28 1.382(5) . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 C38 1.389(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.392(4) . ?
C39 C40 1.395(4) . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C39' C40' 1.394(5) . ?
C39' C44' 1.394(5) . ?
C40' C41' 1.385(5) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.381(5) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.383(5) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.387(5) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45 C48 1.513(5) . ?
C45 C46 1.517(5) . ?
C45 C47 1.520(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl1A C2A 1.741(4) . ?
C2A Cl3A 1.739(4) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
Cl1' C2A' 1.741(5) . ?
C2A' Cl3' 1.742(5) . ?
C2A' H2A3 0.9900 . ?
C2A' H2A4 0.9900 . ?

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
O2 Fe1 O1 72.31(9) . . ?
O2 Fe1 N2 97.97(10) . . ?
O1 Fe1 N2 109.17(10) . . ?
O2 Fe1 N4 107.43(10) . . ?
O1 Fe1 N4 96.13(10) . . ?
N2 Fe1 N4 148.61(10) . . ?
O2 Fe1 N1 146.06(10) . . ?
O1 Fe1 N1 74.99(9) . . ?
N2 Fe1 N1 84.26(10) . . ?
N4 Fe1 N1 84.72(10) . . ?
O2 Fe1 N3 74.14(10) . . ?
O1 Fe1 N3 145.08(10) . . ?
N2 Fe1 N3 84.76(10) . . ?
N4 Fe1 N3 84.77(10) . . ?
N1 Fe1 N3 139.52(10) . . ?
N5 O1 Fe1 120.02(19) . . ?
N6 O2 Fe1 115.01(18) . . ?
C1 N1 C4 105.4(3) . . ?
C1 N1 Fe1 123.2(2) . . ?
C4 N1 Fe1 126.0(2) . . ?
C6 N2 C9 105.8(2) . . ?
C6 N2 Fe1 128.2(2) . . ?
C9 N2 Fe1 125.2(2) . . ?
C14 N3 C11 105.9(3) . . ?
C14 N3 Fe1 124.1(2) . . ?
C11 N3 Fe1 122.8(2) . . ?
C19 N4 C16 106.1(3) . . ?
C19 N4 Fe1 125.5(2) . . ?
C16 N4 Fe1 126.4(2) . . ?
N6 N5 O1 111.8(3) . . ?
N5 N6 O2 120.8(3) . . ?
N5 N6 C45 121.4(3) . . ?
O2 N6 C45 117.7(3) . . ?
N1 C1 C20 125.5(3) . . ?
N1 C1 C2 109.5(3) . . ?
C20 C1 C2 125.0(3) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C5 125.3(3) . . ?
N1 C4 C3 110.3(3) . . ?
C5 C4 C3 124.3(3) . . ?
C6 C5 C4 124.2(3) . . ?
C6 C5 C21 117.2(3) . . ?
C4 C5 C21 118.6(3) . . ?
N2 C6 C5 126.0(3) . . ?
N2 C6 C7 109.9(3) . . ?
C5 C6 C7 124.0(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 126.3(3) . . ?
N2 C9 C8 109.7(3) . . ?
C10 C9 C8 123.9(3) . . ?
C11 C10 C9 124.0(3) . . ?
C11 C10 C27 118.9(3) . . ?
C9 C10 C27 117.0(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 110.0(3) . . ?
C10 C11 C12 124.2(3) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.0(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 125.9(3) . . ?
N3 C14 C13 109.8(3) . . ?
C15 C14 C13 124.1(3) . . ?
C14 C15 C16 124.5(3) . . ?
C14 C15 C33 117.7(3) . . ?
C16 C15 C33 117.7(3) . . ?
N4 C16 C15 125.7(3) . . ?
N4 C16 C17 109.6(3) . . ?
C15 C16 C17 124.7(3) . . ?
C18 C17 C16 107.2(3) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.5(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 126.0(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 124.4(3) . . ?
C19 C20 C1 124.1(3) . . ?
C19 C20 C39' 116.3(4) . . ?
C1 C20 C39' 118.0(3) . . ?
C19 C20 C39 120.4(2) . . ?
C1 C20 C39 115.5(2) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C5 120.2(3) . . ?
C22 C21 C5 120.7(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C27 C28 118.9(3) . . ?
C32 C27 C10 122.1(3) . . ?
C28 C27 C10 119.1(3) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 121.1(3) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C38 118.5(3) . . ?
C34 C33 C15 120.6(3) . . ?
C38 C33 C15 121.0(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C44 C39 C40 118.1(4) . . ?
C44 C39 C20 121.5(3) . . ?
C40 C39 C20 120.5(3) . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C40' C39' C44' 119.3(7) . . ?
C40' C39' C20 114.0(9) . . ?
C44' C39' C20 126.7(10) . . ?
C41' C40' C39' 121.2(7) . . ?
C41' C40' H40' 119.4 . . ?
C39' C40' H40' 119.4 . . ?
C42' C41' C40' 117.9(7) . . ?
C42' C41' H41' 121.0 . . ?
C40' C41' H41' 121.0 . . ?
C41' C42' C43' 122.7(8) . . ?
C41' C42' H42' 118.7 . . ?
C43' C42' H42' 118.7 . . ?
C42' C43' C44' 118.6(7) . . ?
C42' C43' H43' 120.7 . . ?
C44' C43' H43' 120.7 . . ?
C43' C44' C39' 120.3(7) . . ?
C43' C44' H44' 119.8 . . ?
C39' C44' H44' 119.8 . . ?
N6 C45 C48 109.2(3) . . ?
N6 C45 C46 106.7(3) . . ?
C48 C45 C46 110.8(3) . . ?
N6 C45 C47 106.5(3) . . ?
C48 C45 C47 111.9(3) . . ?
C46 C45 C47 111.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl3A C2A Cl1A 112.2(3) . . ?
Cl3A C2A H2A1 109.2 . . ?
Cl1A C2A H2A1 109.2 . . ?
Cl3A C2A H2A2 109.2 . . ?
Cl1A C2A H2A2 109.2 . . ?
H2A1 C2A H2A2 107.9 . . ?
Cl1' C2A' Cl3' 111.1(6) . . ?
Cl1' C2A' H2A3 109.4 . . ?
Cl3' C2A' H2A3 109.4 . . ?
Cl1' C2A' H2A4 109.4 . . ?
Cl3' C2A' H2A4 109.4 . . ?
H2A3 C2A' H2A4 108.0 . . ?

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 O1 N5 N6 -1.2(3) . . . . ?
O1 N5 N6 O2 -0.6(4) . . . . ?
O1 N5 N6 C45 -178.2(3) . . . . ?
Fe1 O2 N6 N5 2.2(4) . . . . ?
Fe1 O2 N6 C45 179.80(19) . . . . ?
C4 N1 C1 C20 179.8(3) . . . . ?
Fe1 N1 C1 C20 -24.8(4) . . . . ?
C4 N1 C1 C2 1.5(3) . . . . ?
Fe1 N1 C1 C2 156.9(2) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
C20 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 N1 C4 C5 176.2(3) . . . . ?
Fe1 N1 C4 C5 21.6(4) . . . . ?
C1 N1 C4 C3 -1.8(3) . . . . ?
Fe1 N1 C4 C3 -156.4(2) . . . . ?
C2 C3 C4 N1 1.5(4) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
N1 C4 C5 C6 -2.2(5) . . . . ?
C3 C4 C5 C6 175.5(3) . . . . ?
N1 C4 C5 C21 176.3(3) . . . . ?
C3 C4 C5 C21 -6.0(5) . . . . ?
C9 N2 C6 C5 177.0(3) . . . . ?
Fe1 N2 C6 C5 -13.4(4) . . . . ?
C9 N2 C6 C7 0.0(3) . . . . ?
Fe1 N2 C6 C7 169.6(2) . . . . ?
C4 C5 C6 N2 -2.6(5) . . . . ?
C21 C5 C6 N2 178.9(3) . . . . ?
C4 C5 C6 C7 174.0(3) . . . . ?
C21 C5 C6 C7 -4.5(4) . . . . ?
N2 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 N2 C9 C10 -175.3(3) . . . . ?
Fe1 N2 C9 C10 14.6(4) . . . . ?
C6 N2 C9 C8 0.9(3) . . . . ?
Fe1 N2 C9 C8 -169.1(2) . . . . ?
C7 C8 C9 N2 -1.4(4) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
N2 C9 C10 C11 9.9(5) . . . . ?
C8 C9 C10 C11 -165.8(3) . . . . ?
N2 C9 C10 C27 -170.8(3) . . . . ?
C8 C9 C10 C27 13.5(5) . . . . ?
C14 N3 C11 C10 -176.4(3) . . . . ?
Fe1 N3 C11 C10 -24.9(4) . . . . ?
C14 N3 C11 C12 2.1(4) . . . . ?
Fe1 N3 C11 C12 153.6(2) . . . . ?
C9 C10 C11 N3 -3.6(5) . . . . ?
C27 C10 C11 N3 177.0(3) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
C27 C10 C11 C12 -1.3(5) . . . . ?
N3 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C13 177.3(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 N3 C14 C15 173.6(3) . . . . ?
Fe1 N3 C14 C15 22.6(4) . . . . ?
C11 N3 C14 C13 -2.2(4) . . . . ?
Fe1 N3 C14 C13 -153.2(2) . . . . ?
C12 C13 C14 N3 1.4(4) . . . . ?
C12 C13 C14 C15 -174.5(3) . . . . ?
N3 C14 C15 C16 -0.4(5) . . . . ?
C13 C14 C15 C16 174.9(3) . . . . ?
N3 C14 C15 C33 -179.9(3) . . . . ?
C13 C14 C15 C33 -4.6(5) . . . . ?
C19 N4 C16 C15 177.6(3) . . . . ?
Fe1 N4 C16 C15 -17.9(4) . . . . ?
C19 N4 C16 C17 -0.6(3) . . . . ?
Fe1 N4 C16 C17 164.0(2) . . . . ?
C14 C15 C16 N4 -2.7(5) . . . . ?
C33 C15 C16 N4 176.7(3) . . . . ?
C14 C15 C16 C17 175.1(3) . . . . ?
C33 C15 C16 C17 -5.4(5) . . . . ?
N4 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C16 N4 C19 C20 -178.3(3) . . . . ?
Fe1 N4 C19 C20 16.9(4) . . . . ?
C16 N4 C19 C18 1.4(3) . . . . ?
Fe1 N4 C19 C18 -163.4(2) . . . . ?
C17 C18 C19 N4 -1.7(4) . . . . ?
C17 C18 C19 C20 178.0(3) . . . . ?
N4 C19 C20 C1 7.1(5) . . . . ?
C18 C19 C20 C1 -172.6(3) . . . . ?
N4 C19 C20 C39' 172.4(7) . . . . ?
C18 C19 C20 C39' -7.3(7) . . . . ?
N4 C19 C20 C39 -171.3(3) . . . . ?
C18 C19 C20 C39 9.0(5) . . . . ?
N1 C1 C20 C19 -2.2(5) . . . . ?
C2 C1 C20 C19 175.8(3) . . . . ?
N1 C1 C20 C39' -167.3(7) . . . . ?
C2 C1 C20 C39' 10.7(8) . . . . ?
N1 C1 C20 C39 176.2(3) . . . . ?
C2 C1 C20 C39 -5.7(5) . . . . ?
C6 C5 C21 C26 103.3(4) . . . . ?
C4 C5 C21 C26 -75.3(4) . . . . ?
C6 C5 C21 C22 -75.3(4) . . . . ?
C4 C5 C21 C22 106.1(4) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
C5 C21 C22 C23 177.5(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C5 C21 C26 C25 -177.4(3) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C11 C10 C27 C32 81.9(4) . . . . ?
C9 C10 C27 C32 -97.5(4) . . . . ?
C11 C10 C27 C28 -99.5(4) . . . . ?
C9 C10 C27 C28 81.1(4) . . . . ?
C32 C27 C28 C29 -0.2(5) . . . . ?
C10 C27 C28 C29 -178.9(3) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
C10 C27 C32 C31 178.4(3) . . . . ?
C30 C31 C32 C27 0.9(6) . . . . ?
C14 C15 C33 C34 103.9(4) . . . . ?
C16 C15 C33 C34 -75.6(4) . . . . ?
C14 C15 C33 C38 -74.7(4) . . . . ?
C16 C15 C33 C38 105.8(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C15 C33 C34 C35 -179.5(3) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C34 C33 C38 C37 0.7(5) . . . . ?
C15 C33 C38 C37 179.4(3) . . . . ?
C19 C20 C39 C44 -71.2(3) . . . . ?
C1 C20 C39 C44 110.3(3) . . . . ?
C19 C20 C39 C40 108.6(3) . . . . ?
C1 C20 C39 C40 -69.9(3) . . . . ?
C44 C39 C40 C41 -0.5(3) . . . . ?
C20 C39 C40 C41 179.6(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C39 -0.5(5) . . . . ?
C40 C39 C44 C43 0.5(4) . . . . ?
C20 C39 C44 C43 -179.6(2) . . . . ?
C19 C20 C39' C40' 112.7(5) . . . . ?
C1 C20 C39' C40' -81.1(6) . . . . ?
C19 C20 C39' C44' -67.5(5) . . . . ?
C1 C20 C39' C44' 98.8(6) . . . . ?
C44' C39' C40' C41' 0.0(3) . . . . ?
C20 C39' C40' C41' 179.9(2) . . . . ?
C39' C40' C41' C42' 0.2(5) . . . . ?
C40' C41' C42' C43' -0.1(7) . . . . ?
C41' C42' C43' C44' -0.2(7) . . . . ?
C42' C43' C44' C39' 0.4(7) . . . . ?
C40' C39' C44' C43' -0.3(5) . . . . ?
C20 C39' C44' C43' 179.8(3) . . . . ?
N5 N6 C45 C48 -7.2(4) . . . . ?
O2 N6 C45 C48 175.1(3) . . . . ?
N5 N6 C45 C46 -127.1(3) . . . . ?
O2 N6 C45 C46 55.3(4) . . . . ?
N5 N6 C45 C47 113.7(3) . . . . ?
O2 N6 C45 C47 -63.9(4) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/cyclohexane'
####################################################################### 
# 
# 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_14124_sqm
_database_code_depnum_ccdc_archive 'CCDC 1040734'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H47 Fe N7 O5'
_chemical_formula_sum            'C58 H47 Fe N7 O5'
_chemical_formula_weight         977.87

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'
O O 0.0106 0.0060 '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                   9.8358(13)
_cell_length_b                   11.9775(16)
_cell_length_c                   23.149(3)
_cell_angle_alpha                81.837(2)
_cell_angle_beta                 79.205(2)
_cell_angle_gamma                74.975(2)
_cell_volume                     2574.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7775
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.74

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45452
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10179
_reflns_number_gt                7656
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0550P)²+1.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10179
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
Fe1 Fe 0.28135(3) 0.42996(3) 0.21971(2) 0.01621(9) Uani 1 1 d . . . . .
O1 O 0.38304(18) 0.20544(14) -0.14883(7) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.65591(18) -0.31409(14) 0.36246(8) 0.0367(4) Uani 1 1 d . . . . .
O3 O 0.2063(2) 0.67503(19) 0.58066(8) 0.0468(5) Uani 1 1 d . . . . .
O4 O -0.10142(17) 1.16139(13) 0.06337(7) 0.0305(4) Uani 1 1 d . . . . .
O5 O -0.00490(17) 0.49294(14) 0.22641(8) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.24797(18) 0.50900(15) 0.13970(8) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.36093(18) 0.27770(15) 0.18517(8) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.31807(19) 0.35109(15) 0.29952(8) 0.0200(4) Uani 1 1 d . . . . .
N4 N 0.21327(18) 0.58427(15) 0.25267(8) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.10244(19) 0.41133(15) 0.23351(8) 0.0204(4) Uani 1 1 d . . . . .
N6 N 0.48493(19) 0.45124(15) 0.20585(8) 0.0199(4) Uani 1 1 d . . . . .
N7 N 0.70180(19) 0.46476(17) 0.16479(8) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.1799(2) 0.62358(18) 0.12627(9) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.1520(2) 0.6417(2) 0.06649(10) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.1055 0.7126 0.0469 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2043(2) 0.5391(2) 0.04343(10) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.2022 0.5241 0.0044 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2640(2) 0.45630(19) 0.08898(9) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.3251(2) 0.33944(19) 0.08163(9) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.3696(2) 0.25690(18) 0.12749(9) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.4297(2) 0.13562(18) 0.12066(10) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.4459 0.0992 0.0853 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4586(2) 0.08365(19) 0.17389(10) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.4997 0.0035 0.1831 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4158(2) 0.17184(18) 0.21438(10) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.4241(2) 0.15026(19) 0.27454(10) 0.0216(5) Uani 1 1 d . . . . .
C11 C 0.3739(2) 0.23476(19) 0.31403(10) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.3754(3) 0.2127(2) 0.37678(10) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.4078 0.1395 0.3980 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3223(3) 0.3152(2) 0.39974(10) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.3097 0.3278 0.4402 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2883(2) 0.4024(2) 0.35154(10) 0.0225(5) Uani 1 1 d . . . . .
C15 C 0.2419(2) 0.52174(19) 0.35702(10) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.2083(2) 0.60540(19) 0.30999(10) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.1593(2) 0.72865(19) 0.31543(10) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.1489 0.7660 0.3501 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1312(2) 0.78042(19) 0.26219(10) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.0966 0.8613 0.2522 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1631(2) 0.69082(18) 0.22324(10) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.1432(2) 0.71075(18) 0.16417(10) 0.0186(5) Uani 1 1 d . . . . .
C21 C 0.3429(2) 0.30208(18) 0.02092(10) 0.0198(5) Uani 1 1 d . . . . .
C22 C 0.4573(2) 0.32008(18) -0.02152(10) 0.0204(5) Uani 1 1 d . . . . .
H22 H 0.5249 0.3550 -0.0113 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4755(2) 0.28851(18) -0.07837(10) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.5549 0.3014 -0.1066 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3772(2) 0.23792(19) -0.09380(10) 0.0217(5) Uani 1 1 d . . . . .
C25 C 0.2615(3) 0.2194(2) -0.05174(10) 0.0257(5) Uani 1 1 d . . . . .
H25 H 0.1941 0.1842 -0.0618 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2446(3) 0.2522(2) 0.00457(10) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.1644 0.2405 0.0326 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4992(3) 0.2266(2) -0.19300(11) 0.0333(6) Uani 1 1 d . . . . .
H27A H 0.4980 0.3094 -0.1974 0.050 Uiso 1 1 d R U . . .
H27B H 0.4895 0.2038 -0.2307 0.050 Uiso 1 1 d R U . . .
H27C H 0.5895 0.1811 -0.1811 0.050 Uiso 1 1 d R U . . .
C28 C 0.4880(2) 0.02793(19) 0.29806(10) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.6340(3) -0.0187(2) 0.28716(11) 0.0282(5) Uani 1 1 d . . . . .
H29 H 0.6938 0.0284 0.2651 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6955(3) -0.1324(2) 0.30761(11) 0.0294(6) Uani 1 1 d . . . . .
H30 H 0.7957 -0.1625 0.2994 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6082(3) -0.2010(2) 0.34008(10) 0.0260(5) Uani 1 1 d . . . . .
C32 C 0.4626(3) -0.1553(2) 0.35178(12) 0.0341(6) Uani 1 1 d . . . . .
H32 H 0.4028 -0.2018 0.3745 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4032(3) -0.0424(2) 0.33069(11) 0.0314(6) Uani 1 1 d . . . . .
H33 H 0.3029 -0.0127 0.3387 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8038(3) -0.3673(2) 0.34695(14) 0.0472(8) Uani 1 1 d . . . . .
H34A H 0.8607 -0.3256 0.3623 0.071 Uiso 1 1 d R U . . .
H34B H 0.8288 -0.3643 0.3038 0.071 Uiso 1 1 d R U . . .
H34C H 0.8233 -0.4484 0.3640 0.071 Uiso 1 1 d R U . . .
C35 C 0.2331(3) 0.56302(19) 0.41591(10) 0.0239(5) Uani 1 1 d . . . . .
C36 C 0.3531(3) 0.5813(2) 0.43245(11) 0.0276(5) Uani 1 1 d . . . . .
H36 H 0.4404 0.5679 0.4058 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3492(3) 0.6189(2) 0.48704(11) 0.0303(6) Uani 1 1 d . . . . .
H37 H 0.4331 0.6305 0.4975 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2243(3) 0.6388(2) 0.52536(11) 0.0329(6) Uani 1 1 d . . . . .
C39 C 0.1019(3) 0.6234(3) 0.50934(13) 0.0493(8) Uani 1 1 d . . . . .
H39 H 0.0143 0.6388 0.5357 0.059 Uiso 1 1 calc R U . . .
C40 C 0.1070(3) 0.5858(3) 0.45500(12) 0.0436(7) Uani 1 1 d . . . . .
H40 H 0.0226 0.5755 0.4444 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3278(3) 0.6953(3) 0.59875(14) 0.0539(9) Uani 1 1 d . . . . .
H41A H 0.3576 0.7600 0.5732 0.081 Uiso 1 1 d R U . . .
H41B H 0.4059 0.6252 0.5957 0.081 Uiso 1 1 d R U . . .
H41C H 0.3036 0.7144 0.6398 0.081 Uiso 1 1 d R U . . .
C42 C 0.0762(2) 0.83143(18) 0.13954(10) 0.0198(5) Uani 1 1 d . . . . .
C43 C 0.1557(3) 0.8946(2) 0.09789(11) 0.0310(6) Uani 1 1 d . . . . .
H43 H 0.2545 0.8624 0.0863 0.037 Uiso 1 1 calc R U . . .
C44 C 0.0937(3) 1.0036(2) 0.07308(12) 0.0335(6) Uani 1 1 d . . . . .
H44 H 0.1500 1.0454 0.0448 0.040 Uiso 1 1 calc R U . . .
C45 C -0.0506(2) 1.05209(19) 0.08941(10) 0.0231(5) Uani 1 1 d . . . . .
C46 C -0.1320(2) 0.98919(18) 0.12973(10) 0.0209(5) Uani 1 1 d . . . . .
H46 H -0.2313 1.0206 0.1405 0.025 Uiso 1 1 calc R U . . .
C47 C -0.0677(2) 0.87940(18) 0.15457(9) 0.0197(5) Uani 1 1 d . . . . .
H47 H -0.1242 0.8369 0.1824 0.024 Uiso 1 1 calc R U . . .
C48 C -0.2509(3) 1.2070(2) 0.07491(12) 0.0365(6) Uani 1 1 d . . . . .
H48A H -0.2816 1.2105 0.1175 0.055 Uiso 1 1 d R U . . .
H48B H -0.2992 1.1567 0.0607 0.055 Uiso 1 1 d R U . . .
H48C H -0.2752 1.2852 0.0544 0.055 Uiso 1 1 d R U . . .
C49 C 0.5735(2) 0.45568(19) 0.15561(10) 0.0215(5) Uani 1 1 d . . . . .
H49 H 0.5502 0.4528 0.1179 0.026 Uiso 1 1 calc R U . . .
C50 C 0.6946(3) 0.4647(2) 0.22438(11) 0.0320(6) Uani 1 1 d . . . . .
H50 H 0.7688 0.4692 0.2443 0.038 Uiso 1 1 calc R U . . .
C51 C 0.5618(3) 0.4568(2) 0.24929(11) 0.0308(6) Uani 1 1 d . . . . .
H51 H 0.5263 0.4554 0.2904 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8258(3) 0.4723(2) 0.11964(11) 0.0307(6) Uani 1 1 d . . . . .
H52A H 0.7961 0.5303 0.0872 0.046 Uiso 1 1 d R U . . .
H52B H 0.8675 0.3965 0.1044 0.046 Uiso 1 1 d R U . . .
H52C H 0.8967 0.4952 0.1370 0.046 Uiso 1 1 d R U . . .
C53 C 0.0672(2) 0.3002(2) 0.25338(10) 0.0239(5) Uani 1 1 d . . . . .
C54 C 0.0595(3) 0.2293(2) 0.21232(11) 0.0288(5) Uani 1 1 d . . . . .
H54 H 0.0793 0.2522 0.1712 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0225(3) 0.1243(2) 0.23208(12) 0.0356(6) Uani 1 1 d . . . . .
H55 H 0.0169 0.0749 0.2044 0.043 Uiso 1 1 calc R U . . .
C56 C -0.0064(3) 0.0918(2) 0.29228(12) 0.0364(6) Uani 1 1 d . . . . .
H56 H -0.0319 0.0201 0.3057 0.044 Uiso 1 1 calc R U . . .
C57 C 0.0019(3) 0.1629(2) 0.33248(12) 0.0374(6) Uani 1 1 d . . . . .
H57 H -0.0176 0.1401 0.3736 0.045 Uiso 1 1 calc R U . . .
C58 C 0.0386(3) 0.2681(2) 0.31316(11) 0.0330(6) Uani 1 1 d . . . . .
H58 H 0.0439 0.3175 0.3409 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.7947(19) . ?
Fe1 N1 2.0009(18) . ?
Fe1 N3 2.0034(18) . ?
Fe1 N4 2.0035(18) . ?
Fe1 N2 2.0043(18) . ?
Fe1 N6 2.0440(19) . ?
O1 C24 1.371(3) . ?
O1 C27 1.433(3) . ?
O2 C31 1.373(3) . ?
O2 C34 1.428(3) . ?
O3 C38 1.375(3) . ?
O3 C41 1.425(3) . ?
O4 C45 1.370(3) . ?
O4 C48 1.417(3) . ?
O5 N5 1.258(2) . ?
N1 C4 1.375(3) . ?
N1 C1 1.382(3) . ?
N2 C6 1.376(3) . ?
N2 C9 1.377(3) . ?
N3 C11 1.377(3) . ?
N3 C14 1.378(3) . ?
N4 C19 1.374(3) . ?
N4 C16 1.375(3) . ?
N5 C53 1.452(3) . ?
N6 C49 1.320(3) . ?
N6 C51 1.385(3) . ?
N7 C49 1.352(3) . ?
N7 C50 1.368(3) . ?
N7 C52 1.463(3) . ?
C1 C20 1.391(3) . ?
C1 C2 1.436(3) . ?
C2 C3 1.348(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.396(3) . ?
C5 C21 1.500(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.345(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.392(3) . ?
C10 C28 1.504(3) . ?
C11 C12 1.441(3) . ?
C12 C13 1.347(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.441(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C15 C16 1.397(3) . ?
C15 C35 1.495(3) . ?
C16 C17 1.445(3) . ?
C17 C18 1.342(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C20 C42 1.504(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.387(3) . ?
C28 C33 1.387(3) . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.381(4) . ?
C35 C36 1.383(3) . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(4) . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.380(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C46 C47 1.396(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 C51 1.346(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.379(3) . ?
C53 C54 1.385(3) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

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
N5 Fe1 N1 89.13(8) . . ?
N5 Fe1 N3 91.81(8) . . ?
N1 Fe1 N3 179.06(8) . . ?
N5 Fe1 N4 90.43(8) . . ?
N1 Fe1 N4 89.48(7) . . ?
N3 Fe1 N4 90.56(7) . . ?
N5 Fe1 N2 92.97(8) . . ?
N1 Fe1 N2 90.08(7) . . ?
N3 Fe1 N2 89.83(7) . . ?
N4 Fe1 N2 176.57(7) . . ?
N5 Fe1 N6 178.80(8) . . ?
N1 Fe1 N6 91.92(7) . . ?
N3 Fe1 N6 87.14(7) . . ?
N4 Fe1 N6 89.02(7) . . ?
N2 Fe1 N6 87.60(7) . . ?
C24 O1 C27 116.78(18) . . ?
C31 O2 C34 117.4(2) . . ?
C38 O3 C41 117.2(2) . . ?
C45 O4 C48 116.38(18) . . ?
C4 N1 C1 105.38(17) . . ?
C4 N1 Fe1 126.68(14) . . ?
C1 N1 Fe1 126.96(14) . . ?
C6 N2 C9 105.67(17) . . ?
C6 N2 Fe1 127.09(14) . . ?
C9 N2 Fe1 127.22(15) . . ?
C11 N3 C14 106.02(18) . . ?
C11 N3 Fe1 127.33(15) . . ?
C14 N3 Fe1 126.63(15) . . ?
C19 N4 C16 105.53(18) . . ?
C19 N4 Fe1 127.75(15) . . ?
C16 N4 Fe1 126.72(15) . . ?
O5 N5 C53 113.21(18) . . ?
O5 N5 Fe1 123.42(15) . . ?
C53 N5 Fe1 123.36(14) . . ?
C49 N6 C51 105.40(19) . . ?
C49 N6 Fe1 128.63(15) . . ?
C51 N6 Fe1 125.86(15) . . ?
C49 N7 C50 107.15(19) . . ?
C49 N7 C52 126.6(2) . . ?
C50 N7 C52 126.3(2) . . ?
N1 C1 C20 125.9(2) . . ?
N1 C1 C2 110.26(18) . . ?
C20 C1 C2 123.81(19) . . ?
C3 C2 C1 106.99(19) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.26(19) . . ?
N1 C4 C3 110.20(19) . . ?
C5 C4 C3 123.5(2) . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 C21 117.44(19) . . ?
C6 C5 C21 119.12(19) . . ?
N2 C6 C5 125.93(19) . . ?
N2 C6 C7 110.20(18) . . ?
C5 C6 C7 123.9(2) . . ?
C8 C7 C6 106.93(19) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.37(19) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 125.9(2) . . ?
N2 C9 C8 109.82(19) . . ?
C10 C9 C8 124.2(2) . . ?
C11 C10 C9 123.7(2) . . ?
C11 C10 C28 118.5(2) . . ?
C9 C10 C28 117.80(19) . . ?
N3 C11 C10 125.8(2) . . ?
N3 C11 C12 109.80(19) . . ?
C10 C11 C12 124.4(2) . . ?
C13 C12 C11 107.2(2) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.3(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.9(2) . . ?
N3 C14 C13 109.69(19) . . ?
C15 C14 C13 124.3(2) . . ?
C16 C15 C14 123.7(2) . . ?
C16 C15 C35 117.8(2) . . ?
C14 C15 C35 118.4(2) . . ?
N4 C16 C15 126.1(2) . . ?
N4 C16 C17 109.87(19) . . ?
C15 C16 C17 124.0(2) . . ?
C18 C17 C16 107.0(2) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.2(2) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 125.65(19) . . ?
N4 C19 C18 110.34(19) . . ?
C20 C19 C18 124.0(2) . . ?
C1 C20 C19 123.35(19) . . ?
C1 C20 C42 117.27(19) . . ?
C19 C20 C42 119.37(19) . . ?
C22 C21 C26 117.9(2) . . ?
C22 C21 C5 120.3(2) . . ?
C26 C21 C5 121.8(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O1 C24 C23 124.6(2) . . ?
O1 C24 C25 116.1(2) . . ?
C23 C24 C25 119.3(2) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.8(2) . . ?
C29 C28 C10 120.9(2) . . ?
C33 C28 C10 121.3(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
O2 C31 C32 115.9(2) . . ?
O2 C31 C30 124.5(2) . . ?
C32 C31 C30 119.6(2) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.8(2) . . ?
C40 C35 C15 122.1(2) . . ?
C36 C35 C15 120.1(2) . . ?
C35 C36 C37 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 O3 125.3(2) . . ?
C37 C38 C39 119.9(2) . . ?
O3 C38 C39 114.8(2) . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C35 C40 C39 120.9(3) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 118.1(2) . . ?
C47 C42 C20 121.0(2) . . ?
C43 C42 C20 120.75(19) . . ?
C44 C43 C42 121.2(2) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
O4 C45 C46 124.8(2) . . ?
O4 C45 C44 115.9(2) . . ?
C46 C45 C44 119.3(2) . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 121.4(2) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 N7 111.2(2) . . ?
N6 C49 H49 124.4 . . ?
N7 C49 H49 124.4 . . ?
C51 C50 N7 106.6(2) . . ?
C51 C50 H50 126.7 . . ?
N7 C50 H50 126.7 . . ?
C50 C51 N6 109.7(2) . . ?
C50 C51 H51 125.2 . . ?
N6 C51 H51 125.2 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 121.0(2) . . ?
C58 C53 N5 119.2(2) . . ?
C54 C53 N5 119.8(2) . . ?
C53 C54 C55 119.1(2) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 119.5(2) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 N5 O5 -51.39(17) . . . . ?
N3 Fe1 N5 O5 128.65(17) . . . . ?
N4 Fe1 N5 O5 38.08(17) . . . . ?
N2 Fe1 N5 O5 -141.43(17) . . . . ?
N1 Fe1 N5 C53 127.91(17) . . . . ?
N3 Fe1 N5 C53 -52.05(17) . . . . ?
N4 Fe1 N5 C53 -142.62(17) . . . . ?
N2 Fe1 N5 C53 37.87(17) . . . . ?
C4 N1 C1 C20 -179.0(2) . . . . ?
Fe1 N1 C1 C20 11.8(3) . . . . ?
C4 N1 C1 C2 0.6(2) . . . . ?
Fe1 N1 C1 C2 -168.61(15) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
C20 C1 C2 C3 178.9(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 N1 C4 C5 -178.8(2) . . . . ?
Fe1 N1 C4 C5 -9.5(3) . . . . ?
C1 N1 C4 C3 -0.3(2) . . . . ?
Fe1 N1 C4 C3 168.95(15) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C2 C3 C4 C5 178.4(2) . . . . ?
N1 C4 C5 C6 5.1(4) . . . . ?
C3 C4 C5 C6 -173.2(2) . . . . ?
N1 C4 C5 C21 -175.0(2) . . . . ?
C3 C4 C5 C21 6.7(3) . . . . ?
C9 N2 C6 C5 179.6(2) . . . . ?
Fe1 N2 C6 C5 0.7(3) . . . . ?
C9 N2 C6 C7 0.5(2) . . . . ?
Fe1 N2 C6 C7 -178.36(14) . . . . ?
C4 C5 C6 N2 -0.4(3) . . . . ?
C21 C5 C6 N2 179.7(2) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C21 C5 C6 C7 -1.4(3) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C6 N2 C9 C10 -177.7(2) . . . . ?
Fe1 N2 C9 C10 1.2(3) . . . . ?
C6 N2 C9 C8 -0.3(2) . . . . ?
Fe1 N2 C9 C8 178.60(14) . . . . ?
C7 C8 C9 N2 -0.1(3) . . . . ?
C7 C8 C9 C10 177.4(2) . . . . ?
N2 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 C11 -175.6(2) . . . . ?
N2 C9 C10 C28 180.0(2) . . . . ?
C8 C9 C10 C28 2.9(3) . . . . ?
C14 N3 C11 C10 -177.4(2) . . . . ?
Fe1 N3 C11 C10 4.3(3) . . . . ?
C14 N3 C11 C12 1.5(3) . . . . ?
Fe1 N3 C11 C12 -176.73(15) . . . . ?
C9 C10 C11 N3 -4.3(4) . . . . ?
C28 C10 C11 N3 177.1(2) . . . . ?
C9 C10 C11 C12 176.9(2) . . . . ?
C28 C10 C11 C12 -1.7(3) . . . . ?
N3 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C11 N3 C14 C15 173.8(2) . . . . ?
Fe1 N3 C14 C15 -7.9(3) . . . . ?
C11 N3 C14 C13 -1.8(3) . . . . ?
Fe1 N3 C14 C13 176.45(15) . . . . ?
C12 C13 C14 N3 1.5(3) . . . . ?
C12 C13 C14 C15 -174.3(2) . . . . ?
N3 C14 C15 C16 5.4(4) . . . . ?
C13 C14 C15 C16 -179.6(2) . . . . ?
N3 C14 C15 C35 -172.1(2) . . . . ?
C13 C14 C15 C35 2.9(3) . . . . ?
C19 N4 C16 C15 176.3(2) . . . . ?
Fe1 N4 C16 C15 -4.2(3) . . . . ?
C19 N4 C16 C17 -2.4(2) . . . . ?
Fe1 N4 C16 C17 177.17(14) . . . . ?
C14 C15 C16 N4 1.0(4) . . . . ?
C35 C15 C16 N4 178.5(2) . . . . ?
C14 C15 C16 C17 179.5(2) . . . . ?
C35 C15 C16 C17 -3.0(3) . . . . ?
N4 C16 C17 C18 1.8(3) . . . . ?
C15 C16 C17 C18 -176.9(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 N4 C19 C20 -177.0(2) . . . . ?
Fe1 N4 C19 C20 3.5(3) . . . . ?
C16 N4 C19 C18 2.1(2) . . . . ?
Fe1 N4 C19 C18 -177.39(15) . . . . ?
C17 C18 C19 N4 -1.1(3) . . . . ?
C17 C18 C19 C20 178.1(2) . . . . ?
N1 C1 C20 C19 -4.4(4) . . . . ?
C2 C1 C20 C19 176.0(2) . . . . ?
N1 C1 C20 C42 176.9(2) . . . . ?
C2 C1 C20 C42 -2.7(3) . . . . ?
N4 C19 C20 C1 -3.6(4) . . . . ?
C18 C19 C20 C1 177.4(2) . . . . ?
N4 C19 C20 C42 175.1(2) . . . . ?
C18 C19 C20 C42 -3.9(3) . . . . ?
C4 C5 C21 C22 80.7(3) . . . . ?
C6 C5 C21 C22 -99.4(3) . . . . ?
C4 C5 C21 C26 -97.2(3) . . . . ?
C6 C5 C21 C26 82.7(3) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C5 C21 C22 C23 -178.82(19) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C27 O1 C24 C23 -0.4(3) . . . . ?
C27 O1 C24 C25 178.4(2) . . . . ?
C22 C23 C24 O1 178.7(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
O1 C24 C25 C26 -178.3(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C5 C21 C26 C25 179.2(2) . . . . ?
C11 C10 C28 C29 -106.9(3) . . . . ?
C9 C10 C28 C29 74.5(3) . . . . ?
C11 C10 C28 C33 73.9(3) . . . . ?
C9 C10 C28 C33 -104.7(3) . . . . ?
C33 C28 C29 C30 0.4(4) . . . . ?
C10 C28 C29 C30 -178.9(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C34 O2 C31 C32 174.7(2) . . . . ?
C34 O2 C31 C30 -5.5(4) . . . . ?
C29 C30 C31 O2 179.9(2) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
O2 C31 C32 C33 -179.3(2) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C28 -0.8(4) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C10 C28 C33 C32 179.4(2) . . . . ?
C16 C15 C35 C40 85.5(3) . . . . ?
C14 C15 C35 C40 -96.9(3) . . . . ?
C16 C15 C35 C36 -93.5(3) . . . . ?
C14 C15 C35 C36 84.1(3) . . . . ?
C40 C35 C36 C37 1.4(4) . . . . ?
C15 C35 C36 C37 -179.5(2) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 O3 179.4(2) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C41 O3 C38 C37 1.2(4) . . . . ?
C41 O3 C38 C39 -178.3(3) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
O3 C38 C39 C40 -179.2(3) . . . . ?
C36 C35 C40 C39 -1.3(4) . . . . ?
C15 C35 C40 C39 179.7(3) . . . . ?
C38 C39 C40 C35 0.0(5) . . . . ?
C1 C20 C42 C47 105.6(2) . . . . ?
C19 C20 C42 C47 -73.2(3) . . . . ?
C1 C20 C42 C43 -70.0(3) . . . . ?
C19 C20 C42 C43 111.2(3) . . . . ?
C47 C42 C43 C44 1.4(4) . . . . ?
C20 C42 C43 C44 177.2(2) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C48 O4 C45 C46 -6.3(3) . . . . ?
C48 O4 C45 C44 173.7(2) . . . . ?
C43 C44 C45 O4 178.6(2) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
O4 C45 C46 C47 -178.4(2) . . . . ?
C44 C45 C46 C47 1.6(3) . . . . ?
C43 C42 C47 C46 -1.2(3) . . . . ?
C20 C42 C47 C46 -176.9(2) . . . . ?
C45 C46 C47 C42 -0.3(3) . . . . ?
C51 N6 C49 N7 -0.5(2) . . . . ?
Fe1 N6 C49 N7 -176.86(14) . . . . ?
C50 N7 C49 N6 0.8(3) . . . . ?
C52 N7 C49 N6 -179.7(2) . . . . ?
C49 N7 C50 C51 -0.7(3) . . . . ?
C52 N7 C50 C51 179.8(2) . . . . ?
N7 C50 C51 N6 0.4(3) . . . . ?
C49 N6 C51 C50 0.1(3) . . . . ?
Fe1 N6 C51 C50 176.55(17) . . . . ?
O5 N5 C53 C58 -90.1(3) . . . . ?
Fe1 N5 C53 C58 90.5(2) . . . . ?
O5 N5 C53 C54 88.4(2) . . . . ?
Fe1 N5 C53 C54 -91.0(2) . . . . ?
C58 C53 C54 C55 -0.1(4) . . . . ?
N5 C53 C54 C55 -178.5(2) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C54 C55 C56 C57 -0.2(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C54 C53 C58 C57 0.2(4) . . . . ?
N5 C53 C58 C57 178.7(2) . . . . ?
C56 C57 C58 C53 -0.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O1 0.95 2.64 3.491(3) 150.0 2_655
C50 H50 O5 0.95 2.27 3.071(3) 141.4 1_655
C52 H52C O5 0.98 2.44 3.297(3) 146.3 1_655

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.055

#_shelx_res_file 
_iucr_refine_instruction_details 
; 
  
    14124_sqm.res created by SHELXL-2014/7 
  
TITL 14124 in P-1 
CELL 0.71073   9.8358  11.9775  23.149   81.837  79.205  74.975 
ZERR    2.00   0.0013   0.0016   0.003    0.002   0.002   0.002 
LATT  1 
SFAC C   H  N  O  FE 
UNIT 116 94 14 10 2 
  
omit   0   0   1  ! low resolution, Fo < Fc 
TEMP -173 
SIZE 0.07 0.24 0.32 
ACTA 
CONF 
WPDB -1 
EQIV $1 -x+1, -y, -z 
HTAB C8 O1_$1 
EQIV $2 x+1, y, z 
HTAB C50 O5_$2 
HTAB C52 O5_$2 
HTAB 
  
L.S. 5 0   43 
BOND $H 
FMAP 2 
PLAN 20 
  
ABIN 
WGHT    0.055000    1.700000 
FVAR       0.26392 
FE1   5    0.281348    0.429964    0.219710    11.00000    0.01747    0.01308 = 
         0.01745   -0.00117   -0.00606   -0.00039 
O1    4    0.383037    0.205442   -0.148832    11.00000    0.03846    0.03030 = 
         0.02087   -0.00754   -0.00139   -0.01270 
O2    4    0.655914   -0.314092    0.362458    11.00000    0.03327    0.01935 = 
         0.04988    0.01035   -0.00958    0.00208 
O3    4    0.206292    0.675028    0.580665    11.00000    0.04700    0.06707 = 
         0.03158   -0.02403   -0.00888   -0.01080 
O4    4   -0.101418    1.161395    0.063372    11.00000    0.02755    0.01786 = 
         0.03817    0.00813   -0.00296    0.00115 
O5    4   -0.004904    0.492936    0.226407    11.00000    0.02296    0.02533 = 
         0.04307   -0.00331   -0.00836   -0.00143 
N1    3    0.247966    0.509003    0.139696    11.00000    0.01904    0.01361 = 
         0.01998   -0.00209   -0.00495   -0.00083 
N2    3    0.360934    0.277703    0.185172    11.00000    0.01713    0.01529 = 
         0.02016    0.00086   -0.00578   -0.00167 
N3    3    0.318075    0.351086    0.299517    11.00000    0.02297    0.01595 = 
         0.02004   -0.00188   -0.00629   -0.00085 
N4    3    0.213272    0.584271    0.252671    11.00000    0.01992    0.01574 = 
         0.01874   -0.00057   -0.00628   -0.00202 
N5    3    0.102444    0.411334    0.233508    11.00000    0.02355    0.01713 = 
         0.01920   -0.00413   -0.00678    0.00119 
N6    3    0.484929    0.451241    0.205845    11.00000    0.01983    0.01549 = 
         0.02354   -0.00168   -0.00767    0.00033 
N7    3    0.701804    0.464764    0.164787    11.00000    0.02011    0.02729 = 
         0.02478   -0.00050   -0.00545   -0.00328 
C1    1    0.179892    0.623584    0.126272    11.00000    0.01755    0.01468 = 
         0.02091    0.00085   -0.00543   -0.00064 
C2    1    0.151998    0.641740    0.066490    11.00000    0.02624    0.01917 = 
         0.02272    0.00209   -0.00724    0.00137 
AFIX  43 
H2    2    0.105507    0.712640    0.046920    11.00000   -1.20000 
AFIX   0 
C3    1    0.204318    0.539068    0.043428    11.00000    0.03060    0.02178 = 
         0.01955   -0.00096   -0.00804   -0.00109 
AFIX  43 
H3    2    0.202218    0.524138    0.004422    11.00000   -1.20000 
AFIX   0 
C4    1    0.263958    0.456303    0.088978    11.00000    0.02082    0.01804 = 
         0.01812   -0.00054   -0.00517   -0.00243 
C5    1    0.325076    0.339435    0.081626    11.00000    0.01964    0.01917 = 
         0.01805   -0.00144   -0.00424   -0.00505 
C6    1    0.369555    0.256895    0.127488    11.00000    0.01630    0.01674 = 
         0.02051   -0.00305   -0.00306   -0.00275 
C7    1    0.429724    0.135625    0.120665    11.00000    0.02466    0.01495 = 
         0.02461   -0.00528   -0.00325   -0.00142 
AFIX  43 
H7    2    0.445946    0.099202    0.085297    11.00000   -1.20000 
AFIX   0 
C8    1    0.458625    0.083654    0.173887    11.00000    0.02368    0.01214 = 
         0.02802   -0.00068   -0.00524    0.00046 
AFIX  43 
H8    2    0.499690    0.003540    0.183085    11.00000   -1.20000 
AFIX   0 
C9    1    0.415846    0.171843    0.214381    11.00000    0.01654    0.01615 = 
         0.02568   -0.00089   -0.00446   -0.00214 
C10   1    0.424136    0.150257    0.274539    11.00000    0.01994    0.01740 = 
         0.02653    0.00098   -0.00644   -0.00233 
C11   1    0.373885    0.234760    0.314030    11.00000    0.02226    0.01930 = 
         0.02392    0.00147   -0.00800   -0.00010 
C12   1    0.375418    0.212684    0.376775    11.00000    0.03455    0.02385 = 
         0.02291    0.00277   -0.00975   -0.00145 
AFIX  43 
H12   2    0.407823    0.139482    0.397966    11.00000   -1.20000 
AFIX   0 
C13   1    0.322316    0.315245    0.399740    11.00000    0.03835    0.02651 = 
         0.01935    0.00023   -0.00941   -0.00460 
AFIX  43 
H13   2    0.309654    0.327781    0.440215    11.00000   -1.20000 
AFIX   0 
C14   1    0.288267    0.402438    0.351539    11.00000    0.02342    0.02191 = 
         0.02189   -0.00103   -0.00681   -0.00330 
C15   1    0.241946    0.521736    0.357017    11.00000    0.02195    0.02223 = 
         0.01962   -0.00332   -0.00520   -0.00434 
C16   1    0.208345    0.605399    0.309986    11.00000    0.01894    0.01988 = 
         0.02288   -0.00384   -0.00471   -0.00473 
C17   1    0.159304    0.728651    0.315428    11.00000    0.02695    0.02216 = 
         0.02276   -0.00797   -0.00622   -0.00406 
AFIX  43 
H17   2    0.148942    0.765962    0.350115    11.00000   -1.20000 
AFIX   0 
C18   1    0.131169    0.780424    0.262186    11.00000    0.02711    0.01572 = 
         0.02770   -0.00343   -0.00526   -0.00227 
AFIX  43 
H18   2    0.096601    0.861291    0.252174    11.00000   -1.20000 
AFIX   0 
C19   1    0.163055    0.690822    0.223240    11.00000    0.01802    0.01317 = 
         0.02672   -0.00082   -0.00386   -0.00264 
C20   1    0.143188    0.710754    0.164171    11.00000    0.01812    0.01449 = 
         0.02143    0.00176   -0.00444   -0.00180 
C21   1    0.342898    0.302078    0.020923    11.00000    0.02509    0.01314 = 
         0.01993   -0.00022   -0.00611   -0.00143 
C22   1    0.457309    0.320079   -0.021523    11.00000    0.01921    0.01657 = 
         0.02568   -0.00297   -0.00661   -0.00226 
AFIX  43 
H22   2    0.524901    0.354951   -0.011347    11.00000   -1.20000 
AFIX   0 
C23   1    0.475536    0.288506   -0.078374    11.00000    0.01946    0.01725 = 
         0.02342   -0.00109   -0.00086   -0.00162 
AFIX  43 
H23   2    0.554892    0.301445   -0.106573    11.00000   -1.20000 
AFIX   0 
C24   1    0.377169    0.237918   -0.093803    11.00000    0.02878    0.01655 = 
         0.01933   -0.00326   -0.00436   -0.00338 
C25   1    0.261470    0.219408   -0.051735    11.00000    0.03009    0.02380 = 
         0.02756   -0.00583   -0.00536   -0.01173 
AFIX  43 
H25   2    0.194102    0.184173   -0.061816    11.00000   -1.20000 
AFIX   0 
C26   1    0.244585    0.252193    0.004571    11.00000    0.02964    0.02378 = 
         0.02124   -0.00297   -0.00066   -0.01016 
AFIX  43 
H26   2    0.164420    0.240454    0.032604    11.00000   -1.20000 
AFIX   0 
C27   1    0.499207    0.226614   -0.192997    11.00000    0.04845    0.03043 = 
         0.02308   -0.00829    0.00367   -0.01679 
AFIX   3 
H27A  2    0.497973    0.309449   -0.197408    11.00000   -1.50000 
H27B  2    0.489510    0.203767   -0.230749    11.00000   -1.50000 
H27C  2    0.589511    0.181129   -0.181059    11.00000   -1.50000 
AFIX   0 
C28   1    0.488046    0.027929    0.298061    11.00000    0.02608    0.01716 = 
         0.01980    0.00172   -0.00831   -0.00039 
C29   1    0.634009   -0.018655    0.287165    11.00000    0.02757    0.02209 = 
         0.03352    0.00442   -0.00533   -0.00689 
AFIX  43 
H29   2    0.693842    0.028401    0.265101    11.00000   -1.20000 
AFIX   0 
C30   1    0.695515   -0.132385    0.307607    11.00000    0.02254    0.02624 = 
         0.03529    0.00086   -0.00630    0.00079 
AFIX  43 
H30   2    0.795718   -0.162505    0.299431    11.00000   -1.20000 
AFIX   0 
C31   1    0.608235   -0.200980    0.340078    11.00000    0.03108    0.01872 = 
         0.02561    0.00439   -0.00896   -0.00170 
C32   1    0.462558   -0.155304    0.351783    11.00000    0.02918    0.02657 = 
         0.04141    0.00997   -0.00471   -0.00521 
AFIX  43 
H32   2    0.402794   -0.201789    0.374479    11.00000   -1.20000 
AFIX   0 
C33   1    0.403228   -0.042447    0.330690    11.00000    0.02395    0.02509 = 
         0.03922    0.00451   -0.00449    0.00002 
AFIX  43 
H33   2    0.302921   -0.012742    0.338680    11.00000   -1.20000 
AFIX   0 
C34   1    0.803755   -0.367256    0.346952    11.00000    0.03936    0.02349 = 
         0.06645    0.01059   -0.01020    0.00757 
AFIX   3 
H34A  2    0.860709   -0.325560    0.362338    11.00000   -1.50000 
H34B  2    0.828793   -0.364308    0.303838    11.00000   -1.50000 
H34C  2    0.823250   -0.448396    0.364043    11.00000   -1.50000 
AFIX   0 
C35   1    0.233113    0.563019    0.415907    11.00000    0.03187    0.01738 = 
         0.02191   -0.00067   -0.00817   -0.00276 
C36   1    0.353061    0.581325    0.432445    11.00000    0.02954    0.02566 = 
         0.02821   -0.00629   -0.00547   -0.00487 
AFIX  43 
H36   2    0.440421    0.567882    0.405806    11.00000   -1.20000 
AFIX   0 
C37   1    0.349213    0.618891    0.487037    11.00000    0.03207    0.02914 = 
         0.03312   -0.00645   -0.01282   -0.00606 
AFIX  43 
H37   2    0.433089    0.630535    0.497484    11.00000   -1.20000 
AFIX   0 
C38   1    0.224326    0.638831    0.525364    11.00000    0.04227    0.03508 = 
         0.02326   -0.00873   -0.01081   -0.00556 
C39   1    0.101866    0.623445    0.509337    11.00000    0.03612    0.07953 = 
         0.03581   -0.02663    0.00219   -0.01432 
AFIX  43 
H39   2    0.014252    0.638796    0.535742    11.00000   -1.20000 
AFIX   0 
C40   1    0.107025    0.585808    0.455005    11.00000    0.03445    0.06916 = 
         0.03371   -0.01962   -0.00528   -0.01605 
AFIX  43 
H40   2    0.022600    0.575490    0.444440    11.00000   -1.20000 
AFIX   0 
C41   1    0.327838    0.695258    0.598752    11.00000    0.05426    0.06287 = 
         0.04954   -0.02685   -0.02577    0.00097 
AFIX   3 
H41A  2    0.357631    0.760043    0.573205    11.00000   -1.50000 
H41B  2    0.405854    0.625211    0.595718    11.00000   -1.50000 
H41C  2    0.303642    0.714401    0.639786    11.00000   -1.50000 
AFIX   0 
C42   1    0.076173    0.831426    0.139536    11.00000    0.02313    0.01438 = 
         0.02070   -0.00214   -0.00540   -0.00085 
C43   1    0.155699    0.894644    0.097888    11.00000    0.02185    0.02447 = 
         0.03821    0.00582   -0.00143    0.00223 
AFIX  43 
H43   2    0.254471    0.862385    0.086264    11.00000   -1.20000 
AFIX   0 
C44   1    0.093691    1.003581    0.073080    11.00000    0.02878    0.02348 = 
         0.03972    0.00876    0.00233   -0.00281 
AFIX  43 
H44   2    0.149987    1.045437    0.044753    11.00000   -1.20000 
AFIX   0 
C45   1   -0.050597    1.052085    0.089407    11.00000    0.02529    0.01441 = 
         0.02781    0.00130   -0.00754   -0.00103 
C46   1   -0.131994    0.989186    0.129731    11.00000    0.01976    0.01804 = 
         0.02346   -0.00276   -0.00528   -0.00012 
AFIX  43 
H46   2   -0.231301    1.020569    0.140491    11.00000   -1.20000 
AFIX   0 
C47   1   -0.067724    0.879402    0.154574    11.00000    0.02371    0.01688 = 
         0.01970   -0.00014   -0.00638   -0.00568 
AFIX  43 
H47   2   -0.124196    0.836861    0.182396    11.00000   -1.20000 
AFIX   0 
C48   1   -0.250888    1.206976    0.074914    11.00000    0.03116    0.02311 = 
         0.04325    0.00853   -0.00414    0.00732 
AFIX   3 
H48A  2   -0.281572    1.210548    0.117542    11.00000   -1.50000 
H48B  2   -0.299247    1.156669    0.060730    11.00000   -1.50000 
H48C  2   -0.275188    1.285240    0.054450    11.00000   -1.50000 
AFIX   0 
C49   1    0.573522    0.455676    0.155612    11.00000    0.02138    0.02017 = 
         0.02275    0.00125   -0.00823   -0.00297 
AFIX  43 
H49   2    0.550191    0.452850    0.117921    11.00000   -1.20000 
AFIX   0 
C50   1    0.694582    0.464655    0.224380    11.00000    0.02707    0.04824 = 
         0.02514   -0.00416   -0.00939   -0.01264 
AFIX  43 
H50   2    0.768795    0.469206    0.244308    11.00000   -1.20000 
AFIX   0 
C51   1    0.561817    0.456841    0.249293    11.00000    0.02653    0.04577 = 
         0.02291   -0.00442   -0.00671   -0.01085 
AFIX  43 
H51   2    0.526278    0.455390    0.290415    11.00000   -1.20000 
AFIX   0 
C52   1    0.825765    0.472340    0.119643    11.00000    0.02588    0.03968 = 
         0.02473    0.00172   -0.00213   -0.00852 
AFIX   3 
H52A  2    0.796118    0.530338    0.087202    11.00000   -1.50000 
H52B  2    0.867517    0.396523    0.104441    11.00000   -1.50000 
H52C  2    0.896704    0.495250    0.137046    11.00000   -1.50000 
AFIX   0 
C53   1    0.067240    0.300202    0.253384    11.00000    0.01897    0.02113 = 
         0.03191   -0.00596   -0.00244   -0.00474 
C54   1    0.059535    0.229344    0.212315    11.00000    0.03032    0.03036 = 
         0.02787   -0.00406   -0.00578   -0.00965 
AFIX  43 
H54   2    0.079283    0.252157    0.171204    11.00000   -1.20000 
AFIX   0 
C55   1    0.022492    0.124328    0.232076    11.00000    0.04413    0.02880 = 
         0.03960   -0.01324   -0.00531   -0.01469 
AFIX  43 
H55   2    0.016943    0.074873    0.204384    11.00000   -1.20000 
AFIX   0 
C56   1   -0.006385    0.091755    0.292284    11.00000    0.04175    0.01872 = 
         0.04846   -0.00593    0.00112   -0.01105 
AFIX  43 
H56   2   -0.031912    0.020117    0.305691    11.00000   -1.20000 
AFIX   0 
C57   1    0.001875    0.162856    0.332480    11.00000    0.04286    0.03200 = 
         0.03476   -0.00145    0.00344   -0.01220 
AFIX  43 
H57   2   -0.017560    0.140078    0.373607    11.00000   -1.20000 
AFIX   0 
C58   1    0.038606    0.268108    0.313163    11.00000    0.03975    0.02885 = 
         0.03167   -0.00711   -0.00059   -0.01193 
AFIX  43 
H58   2    0.043918    0.317481    0.340940    11.00000   -1.20000 
  
AFIX   0 
HKLF 4 
  
REM  14124 in P-1 
REM R1 =  0.0436 for    7656 Fo > 4sig(Fo)  and  0.0665 for all   10179 data 
REM    640 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0482      1.6839 
  
REM Instructions for potential hydrogen bonds 
HTAB C8 O1_$1 
HTAB C50 O5_$2 
HTAB C52 O5_$2 
  
REM Highest difference peak  0.351,  deepest hole -0.254,  1-sigma level  0.055 
Q1    1   0.1967  0.4034  0.2406  11.00000  0.05    0.35 
Q2    1   0.6872  0.5262  0.1881  11.00000  0.05    0.35 
Q3    1   0.4084  0.4225  0.2136  11.00000  0.05    0.31 
Q4    1  -0.0081  0.4292  0.2891  11.00000  0.05    0.30 
Q5    1   0.2842  0.6743  0.5008  11.00000  0.05    0.29 
Q6    1   0.2818  0.4781  0.1129  11.00000  0.05    0.29 
Q7    1   0.1631  0.5961  0.4269  11.00000  0.05    0.27 
Q8    1   0.1324  0.6608  0.1498  11.00000  0.05    0.27 
Q9    1   0.4319  0.1208  0.2000  11.00000  0.05    0.27 
Q10   1   0.1607  0.7653  0.5659  11.00000  0.05    0.27 
Q11   1   0.1079  0.7713  0.1510  11.00000  0.05    0.26 
Q12   1   0.2313  0.5622  0.1327  11.00000  0.05    0.26 
Q13   1   0.3048  0.4013  0.0864  11.00000  0.05    0.26 
Q14   1   0.0069  1.0121  0.0722  11.00000  0.05    0.26 
Q15   1   0.3836  0.4801  0.2112  11.00000  0.05    0.26 
Q16   1   0.2367  0.4851  0.0681  11.00000  0.05    0.26 
Q17   1   0.0091  0.8762  0.1583  11.00000  0.05    0.26 
Q18   1   0.5518  0.5337  0.2210  11.00000  0.05    0.25 
Q19   1   0.2181  0.6639  0.3095  11.00000  0.05    0.25 
Q20   1   0.2362  0.4641  0.2601  11.00000  0.05    0.25 
;


