# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

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

data_qq004
_database_code_depnum_ccdc_archive 'CCDC 1044903'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_qq004               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal was diffracting very weakly and the mesurement was
conducted with too low theta_max. No more crystals are available to measure.
;
_vrf_PLAT029_qq004               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.933 Note  
RESPONSE: The crystal was diffracting very weakly and the mesurement was
conducted with too low theta_max. No more crystals are available to measure.
;
_vrf_PLAT602_qq004               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Included solvent was squeezed.
;
_vrf_PLAT049_qq004               
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9685 Check 
RESPONSE: Included solvent was squeezed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Fe12i(C22)(bpea)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H118 Fe N4 O8'
_chemical_formula_sum            'C74 H118 Fe N4 O8'
_chemical_formula_weight         1247.57
_audit_creation_date             31-Aug-2012





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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8292(5)
_cell_length_b                   13.3483(8)
_cell_length_c                   38.144(2)
_cell_angle_alpha                100.300(3)
_cell_angle_beta                 90.396(3)
_cell_angle_gamma                104.379(3)
_cell_volume                     4278.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    56537
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      23.32

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    0.8_mm
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_special_details          ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56143
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         23.38
_reflns_number_total             11638
_reflns_number_gt                6242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
# solvent was squeezed

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.014  0.000  0.000       946        97 ' '
_platon_squeeze_details




# Refinement of F² against ALL reflections.  The weighted R-factor wR and 
# goodness of fit S are based on F², conventional R-factors R are based 
# on F, with F set to zero for negative F². The threshold expression of 
# F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
# not relevant to the choice of reflections for refinement.  R-factors based 
# on F² are statistically about twice as large as those based on F, and R- 
# factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11638
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2458(7) 0.6697(3) 0.03487(11) 0.0310(12) Uani 1 1 d . . .
C2 C 0.0944(6) 0.6481(3) 0.04776(11) 0.0298(12) Uani 1 1 d . . .
C3 C 0.0670(5) 0.6398(3) 0.08376(12) 0.0307(12) Uani 1 1 d . . .
H3 H -0.0388 0.6183 0.0899 0.037 Uiso 1 1 calc R . .
C4 C 0.1341(6) 0.6465(3) 0.14522(11) 0.0283(11) Uani 1 1 d . . .
C5 C -0.0128(6) 0.6053(3) 0.15573(11) 0.0349(12) Uani 1 1 d . . .
H5 H -0.1001 0.5871 0.1390 0.042 Uiso 1 1 calc R . .
C6 C -0.0354(6) 0.5899(3) 0.19075(12) 0.0351(12) Uani 1 1 d . . .
C7 C 0.0949(6) 0.6173(3) 0.21505(11) 0.0353(12) Uani 1 1 d . . .
C8 C 0.2381(6) 0.6612(3) 0.20497(12) 0.0367(13) Uani 1 1 d . . .
H8 H 0.3250 0.6801 0.2218 0.044 Uiso 1 1 calc R . .
C9 C 0.2615(6) 0.6794(3) 0.17030(12) 0.0285(11) Uani 1 1 d . . .
C10 C 0.5277(6) 0.7765(3) 0.17701(12) 0.0392(13) Uani 1 1 d . . .
H10 H 0.5140 0.7873 0.2020 0.047 Uiso 1 1 calc R . .
C11 C 0.6800(6) 0.8189(3) 0.16607(13) 0.0390(13) Uani 1 1 d . . .
C12 C 0.7188(6) 0.8011(3) 0.12897(15) 0.0419(14) Uani 1 1 d . . .
C13 C 0.8045(8) 0.8792(4) 0.19295(16) 0.0583(16) Uani 1 1 d . . .
C14 C 0.8642(8) 0.9375(5) 0.25504(16) 0.131(3) Uani 1 1 d . . .
H14A H 0.9513 0.9041 0.2551 0.197 Uiso 1 1 calc R . .
H14B H 0.8140 0.9373 0.2779 0.197 Uiso 1 1 calc R . .
H14C H 0.9040 1.0102 0.2516 0.197 Uiso 1 1 calc R . .
C15 C 0.8841(6) 0.8339(4) 0.11766(13) 0.0569(15) Uani 1 1 d . . .
H15A H 0.8880 0.8054 0.0922 0.085 Uiso 1 1 calc R . .
H15B H 0.9531 0.8067 0.1316 0.085 Uiso 1 1 calc R . .
H15C H 0.9189 0.9109 0.1217 0.085 Uiso 1 1 calc R . .
C16 C 0.2734(5) 0.6756(4) -0.00411(11) 0.0491(14) Uani 1 1 d . . .
H16A H 0.3857 0.6884 -0.0079 0.074 Uiso 1 1 calc R . .
H16B H 0.2347 0.7332 -0.0104 0.074 Uiso 1 1 calc R . .
H16C H 0.2175 0.6090 -0.0192 0.074 Uiso 1 1 calc R . .
C17 C -0.0453(6) 0.6292(3) 0.02453(14) 0.0388(13) Uani 1 1 d . . .
C18 C -0.3237(6) 0.5944(4) 0.02277(12) 0.0631(16) Uani 1 1 d . . .
H18A H -0.3172 0.6542 0.0107 0.095 Uiso 1 1 calc R . .
H18B H -0.4078 0.5912 0.0395 0.095 Uiso 1 1 calc R . .
H18C H -0.3458 0.5290 0.0050 0.095 Uiso 1 1 calc R . .
C19 C 0.3288(5) 0.4776(3) 0.07776(11) 0.0322(12) Uani 1 1 d . . .
H19 H 0.2499 0.4903 0.0634 0.039 Uiso 1 1 calc R . .
C20 C 0.3479(6) 0.3768(3) 0.07373(12) 0.0380(13) Uani 1 1 d . . .
H20 H 0.2830 0.3226 0.0565 0.046 Uiso 1 1 calc R . .
C21 C 0.4589(6) 0.3527(3) 0.09407(12) 0.0359(12) Uani 1 1 d . . .
C22 C 0.5498(6) 0.4368(4) 0.11805(13) 0.0465(14) Uani 1 1 d . . .
H22 H 0.6296 0.4260 0.1327 0.056 Uiso 1 1 calc R . .
C23 C 0.5259(5) 0.5355(3) 0.12089(12) 0.0387(13) Uani 1 1 d . . .
H23 H 0.5903 0.5910 0.1378 0.046 Uiso 1 1 calc R . .
C24 C 0.4660(6) 0.9116(4) 0.08549(13) 0.0462(14) Uani 1 1 d . . .
H24 H 0.5329 0.8804 0.0702 0.055 Uiso 1 1 calc R . .
C25 C 0.4606(6) 1.0120(4) 0.08351(14) 0.0590(16) Uani 1 1 d . . .
H25 H 0.5225 1.0484 0.0672 0.071 Uiso 1 1 calc R . .
C26 C 0.3637(6) 1.0607(4) 0.10552(14) 0.0485(14) Uani 1 1 d . . .
C27 C 0.2802(6) 1.0021(4) 0.12870(13) 0.0472(14) Uani 1 1 d . . .
H27 H 0.2122 1.0311 0.1443 0.057 Uiso 1 1 calc R . .
C28 C 0.2944(5) 0.9028(4) 0.12937(12) 0.0388(13) Uani 1 1 d . . .
H28 H 0.2383 0.8656 0.1462 0.047 Uiso 1 1 calc R . .
C29 C 0.4819(6) 0.2436(3) 0.09078(13) 0.0475(14) Uani 1 1 d . . .
H29A H 0.4947 0.2155 0.0655 0.057 Uiso 1 1 calc R . .
H29B H 0.5788 0.2467 0.1046 0.057 Uiso 1 1 calc R . .
C30 C 0.3469(7) 1.1713(4) 0.10405(16) 0.0788(19) Uani 1 1 d . . .
H30A H 0.2529 1.1643 0.0886 0.095 Uiso 1 1 calc R . .
H30B H 0.3277 1.2048 0.1284 0.095 Uiso 1 1 calc R . .
C31 C -0.2596(6) 0.6182(4) 0.22116(13) 0.0526(15) Uani 1 1 d . . .
H31A H -0.2853 0.6657 0.2061 0.063 Uiso 1 1 calc R . .
H31B H -0.1881 0.6616 0.2414 0.063 Uiso 1 1 calc R . .
C32 C -0.4053(6) 0.5579(4) 0.23479(13) 0.0507(14) Uani 1 1 d . . .
H32A H -0.4731 0.5117 0.2144 0.061 Uiso 1 1 calc R . .
H32B H -0.4633 0.6076 0.2470 0.061 Uiso 1 1 calc R . .
C33 C -0.3702(6) 0.4916(4) 0.26041(12) 0.0497(14) Uani 1 1 d . . .
H33A H -0.2974 0.5384 0.2798 0.060 Uiso 1 1 calc R . .
H33B H -0.3149 0.4412 0.2476 0.060 Uiso 1 1 calc R . .
C34 C -0.5110(6) 0.4297(4) 0.27728(12) 0.0488(14) Uani 1 1 d . . .
H34A H -0.5625 0.4794 0.2919 0.059 Uiso 1 1 calc R . .
H34B H -0.5878 0.3851 0.2582 0.059 Uiso 1 1 calc R . .
C35 C -0.4633(6) 0.3614(4) 0.30022(12) 0.0491(14) Uani 1 1 d . . .
H35A H -0.3881 0.4075 0.3193 0.059 Uiso 1 1 calc R . .
H35B H -0.4065 0.3153 0.2854 0.059 Uiso 1 1 calc R . .
C36 C -0.5919(5) 0.2923(4) 0.31760(12) 0.0423(13) Uani 1 1 d . . .
H36A H -0.6646 0.2426 0.2988 0.051 Uiso 1 1 calc R . .
H36B H -0.6519 0.3370 0.3320 0.051 Uiso 1 1 calc R . .
C37 C -0.5298(5) 0.2305(4) 0.34145(12) 0.0440(13) Uani 1 1 d . . .
H37A H -0.4687 0.1869 0.3269 0.053 Uiso 1 1 calc R . .
H37B H -0.4568 0.2809 0.3601 0.053 Uiso 1 1 calc R . .
C38 C -0.6525(5) 0.1593(3) 0.35959(11) 0.0395(13) Uani 1 1 d . . .
H38A H -0.7217 0.1054 0.3412 0.047 Uiso 1 1 calc R . .
H38B H -0.7177 0.2016 0.3732 0.047 Uiso 1 1 calc R . .
C39 C -0.5819(5) 0.1048(3) 0.38470(12) 0.0386(13) Uani 1 1 d . . .
H39A H -0.5159 0.0634 0.3710 0.046 Uiso 1 1 calc R . .
H39B H -0.5128 0.1591 0.4030 0.046 Uiso 1 1 calc R . .
C40 C -0.7003(5) 0.0325(3) 0.40325(11) 0.0348(12) Uani 1 1 d . . .
H40A H -0.7671 0.0737 0.4168 0.042 Uiso 1 1 calc R . .
H40B H -0.7687 -0.0224 0.3850 0.042 Uiso 1 1 calc R . .
C41 C -0.6291(5) -0.0203(3) 0.42839(11) 0.0353(12) Uani 1 1 d . . .
H41A H -0.5624 0.0348 0.4469 0.042 Uiso 1 1 calc R . .
H41B H -0.5603 -0.0599 0.4149 0.042 Uiso 1 1 calc R . .
C42 C -0.7459(5) -0.0951(3) 0.44672(11) 0.0372(12) Uani 1 1 d . . .
H42A H -0.8139 -0.1495 0.4282 0.045 Uiso 1 1 calc R . .
H42B H -0.8134 -0.0553 0.4606 0.045 Uiso 1 1 calc R . .
C43 C -0.6727(5) -0.1496(3) 0.47154(11) 0.0348(12) Uani 1 1 d . . .
H43A H -0.6047 -0.1891 0.4577 0.042 Uiso 1 1 calc R . .
H43B H -0.6055 -0.0953 0.4902 0.042 Uiso 1 1 calc R . .
C44 C -0.7909(5) -0.2248(3) 0.48947(11) 0.0346(12) Uani 1 1 d . . .
H44A H -0.8585 -0.2789 0.4708 0.042 Uiso 1 1 calc R . .
H44B H -0.8586 -0.1853 0.5034 0.042 Uiso 1 1 calc R . .
C45 C -0.7178(5) -0.2797(3) 0.51410(11) 0.0359(12) Uani 1 1 d . . .
H45A H -0.6505 -0.3196 0.5002 0.043 Uiso 1 1 calc R . .
H45B H -0.6500 -0.2257 0.5327 0.043 Uiso 1 1 calc R . .
C46 C -0.8366(5) -0.3541(3) 0.53195(11) 0.0357(12) Uani 1 1 d . . .
H46A H -0.9047 -0.4078 0.5133 0.043 Uiso 1 1 calc R . .
H46B H -0.9036 -0.3140 0.5459 0.043 Uiso 1 1 calc R . .
C47 C -0.7646(5) -0.4103(3) 0.55676(11) 0.0371(12) Uani 1 1 d . . .
H47A H -0.6968 -0.4497 0.5428 0.045 Uiso 1 1 calc R . .
H47B H -0.6970 -0.3565 0.5755 0.045 Uiso 1 1 calc R . .
C48 C -0.8819(5) -0.4858(3) 0.57467(11) 0.0395(13) Uani 1 1 d . . .
H48A H -0.9506 -0.5393 0.5560 0.047 Uiso 1 1 calc R . .
H48B H -0.9487 -0.4464 0.5890 0.047 Uiso 1 1 calc R . .
C49 C -0.8080(5) -0.5420(3) 0.59878(11) 0.0394(13) Uani 1 1 d . . .
H49A H -0.7428 -0.5825 0.5843 0.047 Uiso 1 1 calc R . .
H49B H -0.7375 -0.4884 0.6171 0.047 Uiso 1 1 calc R . .
C50 C -0.9233(5) -0.6164(3) 0.61755(11) 0.0387(13) Uani 1 1 d . . .
H50A H -0.9883 -0.5763 0.6322 0.046 Uiso 1 1 calc R . .
H50B H -0.9938 -0.6704 0.5994 0.046 Uiso 1 1 calc R . .
C51 C -0.8463(6) -0.6704(4) 0.64105(12) 0.0491(14) Uani 1 1 d . . .
H51A H -0.7726 -0.6161 0.6585 0.059 Uiso 1 1 calc R . .
H51B H -0.7842 -0.7123 0.6261 0.059 Uiso 1 1 calc R . .
C52 C -0.9584(6) -0.7425(4) 0.66126(13) 0.0647(16) Uani 1 1 d . . .
H52A H -0.8988 -0.7744 0.6759 0.097 Uiso 1 1 calc R . .
H52B H -1.0301 -0.7981 0.6443 0.097 Uiso 1 1 calc R . .
H52C H -1.0186 -0.7017 0.6767 0.097 Uiso 1 1 calc R . .
C53 C 0.0574(6) 0.4854(4) 0.24969(11) 0.0445(13) Uani 1 1 d . . .
H53A H 0.1536 0.4652 0.2415 0.053 Uiso 1 1 calc R . .
H53B H -0.0316 0.4419 0.2334 0.053 Uiso 1 1 calc R . .
C54 C 0.0294(6) 0.4663(3) 0.28693(11) 0.0421(13) Uani 1 1 d . . .
H54A H -0.0604 0.4937 0.2958 0.051 Uiso 1 1 calc R . .
H54B H 0.1228 0.5054 0.3027 0.051 Uiso 1 1 calc R . .
C55 C -0.0046(6) 0.3492(3) 0.28877(11) 0.0428(13) Uani 1 1 d . . .
H55A H 0.0853 0.3221 0.2798 0.051 Uiso 1 1 calc R . .
H55B H -0.0977 0.3104 0.2729 0.051 Uiso 1 1 calc R . .
C56 C -0.0339(5) 0.3272(3) 0.32664(11) 0.0399(13) Uani 1 1 d . . .
H56A H 0.0595 0.3661 0.3424 0.048 Uiso 1 1 calc R . .
H56B H -0.1231 0.3551 0.3356 0.048 Uiso 1 1 calc R . .
C57 C -0.0688(5) 0.2119(3) 0.32941(11) 0.0395(13) Uani 1 1 d . . .
H57A H -0.1638 0.1728 0.3142 0.047 Uiso 1 1 calc R . .
H57B H 0.0194 0.1833 0.3202 0.047 Uiso 1 1 calc R . .
C58 C -0.0941(5) 0.1944(3) 0.36722(11) 0.0363(12) Uani 1 1 d . . .
H58A H -0.1839 0.2219 0.3760 0.044 Uiso 1 1 calc R . .
H58B H -0.0003 0.2359 0.3824 0.044 Uiso 1 1 calc R . .
C59 C -0.1251(5) 0.0797(3) 0.37171(11) 0.0383(13) Uani 1 1 d . . .
H59A H -0.2202 0.0381 0.3570 0.046 Uiso 1 1 calc R . .
H59B H -0.0362 0.0516 0.3627 0.046 Uiso 1 1 calc R . .
C60 C -0.1472(5) 0.0653(3) 0.41008(11) 0.0368(12) Uani 1 1 d . . .
H60A H -0.0542 0.1096 0.4250 0.044 Uiso 1 1 calc R . .
H60B H -0.2392 0.0904 0.4187 0.044 Uiso 1 1 calc R . .
C61 C -0.1705(5) -0.0475(3) 0.41501(11) 0.0354(12) Uani 1 1 d . . .
H61A H -0.0782 -0.0724 0.4065 0.043 Uiso 1 1 calc R . .
H61B H -0.2630 -0.0918 0.3999 0.043 Uiso 1 1 calc R . .
C62 C -0.1940(5) -0.0631(3) 0.45369(11) 0.0368(12) Uani 1 1 d . . .
H62A H -0.1014 -0.0189 0.4688 0.044 Uiso 1 1 calc R . .
H62B H -0.2863 -0.0382 0.4622 0.044 Uiso 1 1 calc R . .
C63 C -0.2174(5) -0.1764(3) 0.45844(11) 0.0347(12) Uani 1 1 d . . .
H63A H -0.3104 -0.2206 0.4435 0.042 Uiso 1 1 calc R . .
H63B H -0.1254 -0.2014 0.4498 0.042 Uiso 1 1 calc R . .
C64 C -0.2395(5) -0.1912(3) 0.49677(11) 0.0351(12) Uani 1 1 d . . .
H64A H -0.1461 -0.1475 0.5117 0.042 Uiso 1 1 calc R . .
H64B H -0.3310 -0.1656 0.5055 0.042 Uiso 1 1 calc R . .
C65 C -0.2641(5) -0.3040(3) 0.50130(11) 0.0386(13) Uani 1 1 d . . .
H65A H -0.1730 -0.3296 0.4923 0.046 Uiso 1 1 calc R . .
H65B H -0.3578 -0.3474 0.4864 0.046 Uiso 1 1 calc R . .
C66 C -0.2854(5) -0.3199(3) 0.53957(11) 0.0357(12) Uani 1 1 d . . .
H66A H -0.3769 -0.2947 0.5485 0.043 Uiso 1 1 calc R . .
H66B H -0.1919 -0.2761 0.5545 0.043 Uiso 1 1 calc R . .
C67 C -0.3095(5) -0.4345(3) 0.54423(11) 0.0362(12) Uani 1 1 d . . .
H67A H -0.4027 -0.4783 0.5293 0.043 Uiso 1 1 calc R . .
H67B H -0.2178 -0.4596 0.5354 0.043 Uiso 1 1 calc R . .
C68 C -0.3311(5) -0.4502(3) 0.58247(11) 0.0342(12) Uani 1 1 d . . .
H68A H -0.4227 -0.4251 0.5914 0.041 Uiso 1 1 calc R . .
H68B H -0.2377 -0.4068 0.5974 0.041 Uiso 1 1 calc R . .
C69 C -0.3554(5) -0.5644(3) 0.58659(11) 0.0386(13) Uani 1 1 d . . .
H69A H -0.4488 -0.6078 0.5716 0.046 Uiso 1 1 calc R . .
H69B H -0.2638 -0.5895 0.5776 0.046 Uiso 1 1 calc R . .
C70 C -0.3771(5) -0.5808(3) 0.62480(11) 0.0399(13) Uani 1 1 d . . .
H70A H -0.2840 -0.5372 0.6399 0.048 Uiso 1 1 calc R . .
H70B H -0.4691 -0.5562 0.6337 0.048 Uiso 1 1 calc R . .
C71 C -0.4001(6) -0.6939(3) 0.62871(12) 0.0454(14) Uani 1 1 d . . .
H71A H -0.3085 -0.7184 0.6194 0.054 Uiso 1 1 calc R . .
H71B H -0.4934 -0.7371 0.6136 0.054 Uiso 1 1 calc R . .
C72 C -0.4211(6) -0.7138(4) 0.66685(12) 0.0545(15) Uani 1 1 d . . .
H72A H -0.5113 -0.6884 0.6765 0.065 Uiso 1 1 calc R . .
H72B H -0.3266 -0.6728 0.6819 0.065 Uiso 1 1 calc R . .
C73 C -0.4483(7) -0.8304(4) 0.66923(13) 0.0697(18) Uani 1 1 d . . .
H73A H -0.5485 -0.8703 0.6562 0.084 Uiso 1 1 calc R . .
H73B H -0.3636 -0.8577 0.6573 0.084 Uiso 1 1 calc R . .
C74 C -0.4529(8) -0.8498(5) 0.70644(15) 0.111(3) Uani 1 1 d . . .
H74A H -0.3532 -0.8118 0.7195 0.166 Uiso 1 1 calc R . .
H74B H -0.4700 -0.9254 0.7061 0.166 Uiso 1 1 calc R . .
H74C H -0.5384 -0.8250 0.7183 0.166 Uiso 1 1 calc R . .
N1 N 0.1767(4) 0.6596(2) 0.10955(9) 0.0279(9) Uani 1 1 d . . .
N2 N 0.4047(5) 0.7242(3) 0.15633(9) 0.0301(10) Uani 1 1 d . . .
N4 N 0.4169(4) 0.5582(2) 0.10118(9) 0.0263(9) Uani 1 1 d . . .
N5 N 0.3840(4) 0.8552(3) 0.10732(10) 0.0327(10) Uani 1 1 d . . .
O1 O 0.3702(4) 0.6877(2) 0.05368(7) 0.0309(8) Uani 1 1 d . . .
O2 O 0.6173(4) 0.7547(2) 0.10326(8) 0.0375(8) Uani 1 1 d . . .
O3 O 0.7512(4) 0.8798(3) 0.22634(11) 0.0801(13) Uani 1 1 d . . .
O4 O 0.9336(5) 0.9256(3) 0.18861(10) 0.0926(15) Uani 1 1 d . . .
O5 O -0.0519(4) 0.6322(3) -0.00693(9) 0.0630(11) Uani 1 1 d . . .
O6 O -0.1775(4) 0.6076(3) 0.04198(8) 0.0537(10) Uani 1 1 d . . .
O7 O -0.1844(4) 0.5434(2) 0.20016(7) 0.0411(8) Uani 1 1 d . . .
O8 O 0.0738(4) 0.5951(2) 0.24913(7) 0.0450(9) Uani 1 1 d . . .
Fe1 Fe 0.39456(7) 0.70627(5) 0.105539(15) 0.0301(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.256(5) . ?
C1 C2 1.407(6) . ?
C1 C16 1.521(5) . ?
C2 C3 1.415(5) . ?
C2 C17 1.457(6) . ?
C3 N1 1.320(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(5) . ?
C4 C9 1.401(6) . ?
C4 N1 1.443(5) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 O7 1.388(5) . ?
C6 C7 1.404(6) . ?
C7 C8 1.345(6) . ?
C7 O8 1.388(5) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 N2 1.410(5) . ?
C10 N2 1.306(5) . ?
C10 C11 1.420(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.451(6) . ?
C11 C13 1.469(7) . ?
C12 O2 1.282(5) . ?
C12 C15 1.505(6) . ?
C13 O4 1.183(6) . ?
C13 O3 1.361(6) . ?
C14 O3 1.446(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5 1.209(5) . ?
C17 O6 1.342(5) . ?
C18 O6 1.436(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.339(5) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 C29 1.503(6) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 N4 1.341(5) . ?
C23 H23 0.9500 . ?
C24 N5 1.321(5) . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 C30 1.532(6) . ?
C27 C28 1.367(6) . ?
C27 H27 0.9500 . ?
C28 N5 1.343(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.489(6) 1_545 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C29 1.489(6) 1_565 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O7 1.460(5) . ?
C31 C32 1.490(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.499(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.513(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.518(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.506(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.517(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.512(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.515(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.522(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.515(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.500(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.518(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O8 1.439(5) . ?
C53 C54 1.499(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.532(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.536(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.516(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.511(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.528(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.518(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.514(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.535(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.517(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.518(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.533(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.517(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.522(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.519(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.508(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.529(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.534(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.487(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N1 Fe1 1.885(3) . ?
N2 Fe1 1.908(3) . ?
N4 Fe1 2.012(3) . ?
N5 Fe1 2.003(3) . ?
O1 Fe1 1.953(3) . ?
O2 Fe1 1.920(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 124.8(4) . . ?
O1 C1 C16 113.2(4) . . ?
C2 C1 C16 122.0(4) . . ?
C1 C2 C3 122.5(4) . . ?
C1 C2 C17 122.0(4) . . ?
C3 C2 C17 115.4(4) . . ?
N1 C3 C2 125.2(4) . . ?
N1 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C5 C4 C9 119.8(4) . . ?
C5 C4 N1 126.7(4) . . ?
C9 C4 N1 113.5(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O7 C6 C5 119.2(4) . . ?
O7 C6 C7 121.8(4) . . ?
C5 C6 C7 118.9(5) . . ?
C8 C7 O8 120.8(4) . . ?
C8 C7 C6 120.3(4) . . ?
O8 C7 C6 118.8(5) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.9(4) . . ?
C8 C9 N2 126.9(4) . . ?
C4 C9 N2 114.1(4) . . ?
N2 C10 C11 126.7(4) . . ?
N2 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 C13 119.7(5) . . ?
C12 C11 C13 118.4(5) . . ?
O2 C12 C11 123.3(5) . . ?
O2 C12 C15 114.4(5) . . ?
C11 C12 C15 122.2(5) . . ?
O4 C13 O3 120.8(5) . . ?
O4 C13 C11 128.8(6) . . ?
O3 C13 C11 110.3(5) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 120.0(5) . . ?
O5 C17 C2 127.7(5) . . ?
O6 C17 C2 112.4(4) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 122.6(4) . . ?
N4 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 115.2(4) . . ?
C20 C21 C29 123.2(4) . . ?
C22 C21 C29 121.6(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N4 C23 C22 123.8(4) . . ?
N4 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N5 C24 C25 124.2(5) . . ?
N5 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 115.9(4) . . ?
C27 C26 C30 121.1(5) . . ?
C25 C26 C30 122.9(5) . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N5 C28 C27 123.2(4) . . ?
N5 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C21 111.6(4) 1_545 . ?
C30 C29 H29A 109.3 1_545 . ?
C21 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 1_545 . ?
C21 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C26 116.5(4) 1_565 . ?
C29 C30 H30A 108.2 1_565 . ?
C26 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 1_565 . ?
C26 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
O7 C31 C32 108.3(4) . . ?
O7 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O7 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 C33 111.7(4) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 116.2(4) . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C34 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 111.5(4) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 117.2(4) . . ?
C34 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C34 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 C37 112.7(4) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 115.5(4) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 112.7(4) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.5(4) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 114.1(4) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 115.0(4) . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 114.6(4) . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 114.0(4) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 114.0(4) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.6(4) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 114.2(4) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 114.9(4) . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 114.1(4) . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C48 114.9(4) . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 113.5(4) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 114.8(4) . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
C52 C51 H51B 108.6 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O8 C53 C54 109.3(4) . . ?
O8 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
O8 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C55 112.0(4) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 113.2(4) . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
C57 C56 C55 114.6(4) . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 112.7(4) . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 114.8(4) . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.5 . . ?
C60 C59 C58 113.4(4) . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C61 C60 C59 113.8(4) . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 114.2(4) . . ?
C60 C61 H61A 108.7 . . ?
C62 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
C62 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C63 C62 C61 113.9(4) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 113.7(4) . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 C63 113.5(3) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 114.1(4) . . ?
C64 C65 H65A 108.7 . . ?
C66 C65 H65A 108.7 . . ?
C64 C65 H65B 108.7 . . ?
C66 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 C67 114.1(3) . . ?
C65 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C66 114.0(4) . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 C69 113.3(4) . . ?
C67 C68 H68A 108.9 . . ?
C69 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
C69 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C70 C69 C68 113.6(4) . . ?
C70 C69 H69A 108.9 . . ?
C68 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C71 C70 C69 113.3(4) . . ?
C71 C70 H70A 108.9 . . ?
C69 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 C72 115.0(4) . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 112.9(4) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C74 C73 C72 113.6(4) . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C3 N1 C4 120.1(4) . . ?
C3 N1 Fe1 126.7(3) . . ?
C4 N1 Fe1 113.3(3) . . ?
C10 N2 C9 121.8(4) . . ?
C10 N2 Fe1 124.8(3) . . ?
C9 N2 Fe1 113.3(3) . . ?
C19 N4 C23 116.0(4) . . ?
C19 N4 Fe1 122.5(3) . . ?
C23 N4 Fe1 121.5(3) . . ?
C24 N5 C28 116.4(4) . . ?
C24 N5 Fe1 119.9(3) . . ?
C28 N5 Fe1 123.7(3) . . ?
C1 O1 Fe1 127.8(3) . . ?
C12 O2 Fe1 128.0(3) . . ?
C13 O3 C14 115.1(5) . . ?
C17 O6 C18 118.1(4) . . ?
C6 O7 C31 113.2(3) . . ?
C7 O8 C53 112.2(3) . . ?
N1 Fe1 N2 84.60(16) . . ?
N1 Fe1 O2 177.98(14) . . ?
N2 Fe1 O2 93.38(16) . . ?
N1 Fe1 O1 91.97(14) . . ?
N2 Fe1 O1 176.40(16) . . ?
O2 Fe1 O1 90.05(12) . . ?
N1 Fe1 N5 92.44(15) . . ?
N2 Fe1 N5 91.96(14) . . ?
O2 Fe1 N5 87.60(14) . . ?
O1 Fe1 N5 87.10(13) . . ?
N1 Fe1 N4 90.81(14) . . ?
N2 Fe1 N4 90.83(13) . . ?
O2 Fe1 N4 89.25(13) . . ?
O1 Fe1 N4 90.29(12) . . ?
N5 Fe1 N4 175.91(16) . . ?

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
O1 C1 C2 C3 -3.0(7) . . . . ?
C16 C1 C2 C3 178.4(4) . . . . ?
O1 C1 C2 C17 179.2(4) . . . . ?
C16 C1 C2 C17 0.6(6) . . . . ?
C1 C2 C3 N1 6.0(7) . . . . ?
C17 C2 C3 N1 -176.0(4) . . . . ?
C9 C4 C5 C6 -3.9(6) . . . . ?
N1 C4 C5 C6 175.1(4) . . . . ?
C4 C5 C6 O7 -176.9(4) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
O7 C6 C7 C8 179.2(4) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
O7 C6 C7 O8 1.4(6) . . . . ?
C5 C6 C7 O8 -175.5(4) . . . . ?
O8 C7 C8 C9 177.0(4) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C4 -3.1(6) . . . . ?
C7 C8 C9 N2 -179.7(4) . . . . ?
C5 C4 C9 C8 5.5(6) . . . . ?
N1 C4 C9 C8 -173.7(3) . . . . ?
C5 C4 C9 N2 -177.5(3) . . . . ?
N1 C4 C9 N2 3.3(5) . . . . ?
N2 C10 C11 C12 -4.6(7) . . . . ?
N2 C10 C11 C13 177.9(4) . . . . ?
C10 C11 C12 O2 6.4(7) . . . . ?
C13 C11 C12 O2 -176.0(4) . . . . ?
C10 C11 C12 C15 -172.1(4) . . . . ?
C13 C11 C12 C15 5.5(6) . . . . ?
C10 C11 C13 O4 -174.4(6) . . . . ?
C12 C11 C13 O4 7.9(9) . . . . ?
C10 C11 C13 O3 3.3(6) . . . . ?
C12 C11 C13 O3 -174.3(4) . . . . ?
C1 C2 C17 O5 -2.4(7) . . . . ?
C3 C2 C17 O5 179.7(4) . . . . ?
C1 C2 C17 O6 178.4(4) . . . . ?
C3 C2 C17 O6 0.5(5) . . . . ?
N4 C19 C20 C21 0.8(7) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C19 C20 C21 C29 179.2(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C29 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 N4 -0.5(7) . . . . ?
N5 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C24 C25 C26 C30 -177.9(5) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C30 C26 C27 C28 179.0(4) . . . . ?
C26 C27 C28 N5 -2.3(7) . . . . ?
C20 C21 C29 C30 -68.9(6) . . . 1_545 ?
C22 C21 C29 C30 111.3(5) . . . 1_545 ?
C27 C26 C30 C29 155.3(5) . . . 1_565 ?
C25 C26 C30 C29 -25.9(8) . . . 1_565 ?
O7 C31 C32 C33 64.7(5) . . . . ?
C31 C32 C33 C34 177.6(4) . . . . ?
C32 C33 C34 C35 176.1(4) . . . . ?
C33 C34 C35 C36 -177.8(4) . . . . ?
C34 C35 C36 C37 -177.4(4) . . . . ?
C35 C36 C37 C38 -179.7(4) . . . . ?
C36 C37 C38 C39 -176.6(4) . . . . ?
C37 C38 C39 C40 -179.7(4) . . . . ?
C38 C39 C40 C41 -179.4(4) . . . . ?
C39 C40 C41 C42 -178.7(3) . . . . ?
C40 C41 C42 C43 178.9(4) . . . . ?
C41 C42 C43 C44 -179.5(3) . . . . ?
C42 C43 C44 C45 179.7(4) . . . . ?
C43 C44 C45 C46 179.8(3) . . . . ?
C44 C45 C46 C47 179.8(4) . . . . ?
C45 C46 C47 C48 -179.6(3) . . . . ?
C46 C47 C48 C49 179.1(4) . . . . ?
C47 C48 C49 C50 178.8(3) . . . . ?
C48 C49 C50 C51 180.0(4) . . . . ?
C49 C50 C51 C52 177.9(4) . . . . ?
O8 C53 C54 C55 174.6(3) . . . . ?
C53 C54 C55 C56 -179.9(4) . . . . ?
C54 C55 C56 C57 179.7(4) . . . . ?
C55 C56 C57 C58 179.0(4) . . . . ?
C56 C57 C58 C59 -178.3(4) . . . . ?
C57 C58 C59 C60 179.0(4) . . . . ?
C58 C59 C60 C61 -177.3(4) . . . . ?
C59 C60 C61 C62 -179.6(4) . . . . ?
C60 C61 C62 C63 180.0(4) . . . . ?
C61 C62 C63 C64 179.6(4) . . . . ?
C62 C63 C64 C65 179.5(4) . . . . ?
C63 C64 C65 C66 179.6(4) . . . . ?
C64 C65 C66 C67 -179.7(4) . . . . ?
C65 C66 C67 C68 -179.8(4) . . . . ?
C66 C67 C68 C69 179.8(4) . . . . ?
C67 C68 C69 C70 180.0(4) . . . . ?
C68 C69 C70 C71 -179.7(4) . . . . ?
C69 C70 C71 C72 179.5(4) . . . . ?
C70 C71 C72 C73 178.5(4) . . . . ?
C71 C72 C73 C74 174.2(5) . . . . ?
C2 C3 N1 C4 -178.9(4) . . . . ?
C2 C3 N1 Fe1 1.5(6) . . . . ?
C5 C4 N1 C3 6.4(6) . . . . ?
C9 C4 N1 C3 -174.5(4) . . . . ?
C5 C4 N1 Fe1 -174.0(3) . . . . ?
C9 C4 N1 Fe1 5.1(4) . . . . ?
C11 C10 N2 C9 175.6(4) . . . . ?
C11 C10 N2 Fe1 -7.8(6) . . . . ?
C8 C9 N2 C10 -16.4(6) . . . . ?
C4 C9 N2 C10 166.8(4) . . . . ?
C8 C9 N2 Fe1 166.6(3) . . . . ?
C4 C9 N2 Fe1 -10.1(4) . . . . ?
C20 C19 N4 C23 -0.3(6) . . . . ?
C20 C19 N4 Fe1 177.4(3) . . . . ?
C22 C23 N4 C19 0.1(6) . . . . ?
C22 C23 N4 Fe1 -177.6(3) . . . . ?
C25 C24 N5 C28 -2.1(7) . . . . ?
C25 C24 N5 Fe1 176.7(4) . . . . ?
C27 C28 N5 C24 3.2(6) . . . . ?
C27 C28 N5 Fe1 -175.5(3) . . . . ?
C2 C1 O1 Fe1 -7.1(6) . . . . ?
C16 C1 O1 Fe1 171.6(2) . . . . ?
C11 C12 O2 Fe1 4.5(6) . . . . ?
C15 C12 O2 Fe1 -176.9(3) . . . . ?
O4 C13 O3 C14 -1.8(8) . . . . ?
C11 C13 O3 C14 -179.7(5) . . . . ?
O5 C17 O6 C18 -3.5(6) . . . . ?
C2 C17 O6 C18 175.8(4) . . . . ?
C5 C6 O7 C31 -104.9(4) . . . . ?
C7 C6 O7 C31 78.3(5) . . . . ?
C32 C31 O7 C6 -170.6(4) . . . . ?
C8 C7 O8 C53 -101.2(5) . . . . ?
C6 C7 O8 C53 76.7(5) . . . . ?
C54 C53 O8 C7 -178.0(4) . . . . ?
C3 N1 Fe1 N2 171.1(3) . . . . ?
C4 N1 Fe1 N2 -8.5(3) . . . . ?
C3 N1 Fe1 O1 -7.8(3) . . . . ?
C4 N1 Fe1 O1 172.6(3) . . . . ?
C3 N1 Fe1 N5 79.3(3) . . . . ?
C4 N1 Fe1 N5 -100.2(3) . . . . ?
C3 N1 Fe1 N4 -98.2(3) . . . . ?
C4 N1 Fe1 N4 82.3(3) . . . . ?
C10 N2 Fe1 N1 -166.5(3) . . . . ?
C9 N2 Fe1 N1 10.4(3) . . . . ?
C10 N2 Fe1 O2 13.5(3) . . . . ?
C9 N2 Fe1 O2 -169.7(3) . . . . ?
C10 N2 Fe1 N5 -74.2(3) . . . . ?
C9 N2 Fe1 N5 102.6(3) . . . . ?
C10 N2 Fe1 N4 102.8(3) . . . . ?
C9 N2 Fe1 N4 -80.4(3) . . . . ?
C12 O2 Fe1 N2 -12.2(3) . . . . ?
C12 O2 Fe1 O1 166.7(3) . . . . ?
C12 O2 Fe1 N5 79.6(3) . . . . ?
C12 O2 Fe1 N4 -103.0(3) . . . . ?
C1 O1 Fe1 N1 10.8(3) . . . . ?
C1 O1 Fe1 O2 -169.1(3) . . . . ?
C1 O1 Fe1 N5 -81.5(3) . . . . ?
C1 O1 Fe1 N4 101.7(3) . . . . ?
C24 N5 Fe1 N1 -137.5(3) . . . . ?
C28 N5 Fe1 N1 41.2(4) . . . . ?
C24 N5 Fe1 N2 137.9(4) . . . . ?
C28 N5 Fe1 N2 -43.4(4) . . . . ?
C24 N5 Fe1 O2 44.6(3) . . . . ?
C28 N5 Fe1 O2 -136.8(3) . . . . ?
C24 N5 Fe1 O1 -45.6(3) . . . . ?
C28 N5 Fe1 O1 133.1(3) . . . . ?
C19 N4 Fe1 N1 51.2(3) . . . . ?
C23 N4 Fe1 N1 -131.3(3) . . . . ?
C19 N4 Fe1 N2 135.8(3) . . . . ?
C23 N4 Fe1 N2 -46.7(3) . . . . ?
C19 N4 Fe1 O2 -130.8(3) . . . . ?
C23 N4 Fe1 O2 46.7(3) . . . . ?
C19 N4 Fe1 O1 -40.8(3) . . . . ?
C23 N4 Fe1 O1 136.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        23.38
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072


####################################################################### 
# 
# 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_cl131
_database_code_depnum_ccdc_archive 'CCDC 1835195'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cl131               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.897 Note  
RESPONSE: air-sensitive crystal badly diffracting
;
_vrf_PLAT410_cl131               
;
PROBLEM: Short Intra H...H Contact  H3     ..  H5      ..       1.89 Ang.  
RESPONSE: in agreement with structure
;
_audit_creation_date             2016-07-19
_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            '[FeL12i(C20)(MeOH)2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H106 Fe N2 O10'
_chemical_formula_sum            'C60 H106 Fe N2 O10'
_chemical_formula_weight         1071.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.1994(6)
_cell_length_b                   10.9932(8)
_cell_length_c                   35.441(2)
_cell_angle_alpha                87.909(5)
_cell_angle_beta                 84.165(5)
_cell_angle_gamma                68.887(5)
_cell_volume                     2964.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10698
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      28.4

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    0.311

_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?


_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            25667
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.155
_diffrn_reflns_theta_max         28.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             12111
_reflns_number_gt                5320
_reflns_threshold_expression     'I > 2σ(I)'


_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR2014
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12111
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2604
_refine_ls_wR_factor_gt          0.2127
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3918(7) 0.7471(5) 0.94810(12) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.2451(6) 0.7802(5) 0.92393(12) 0.0450(13) Uani 1 1 d . . . . .
C3 C 0.2009(6) 0.8929(5) 0.90060(11) 0.0417(13) Uani 1 1 d . . . . .
H3 H 0.106687 0.905077 0.885584 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2000(6) 1.0939(5) 0.87358(10) 0.0428(13) Uani 1 1 d . . . . .
C5 C 0.0622(6) 1.1061(6) 0.85064(12) 0.0503(14) Uani 1 1 d . . . . .
H5 H 0.014560 1.039202 0.850173 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0010(6) 1.2178(5) 0.82901(10) 0.0449(14) Uani 1 1 d . . . . .
C7 C 0.0696(6) 1.3134(5) 0.82915(11) 0.0431(13) Uani 1 1 d . . . . .
C8 C 0.2044(6) 1.3019(6) 0.85143(12) 0.0483(13) Uani 1 1 d . . . . .
H8 H 0.251796 1.368975 0.851674 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2697(6) 1.1888(6) 0.87367(10) 0.0423(13) Uani 1 1 d . . . . .
C10 C 0.4882(6) 1.2493(6) 0.89776(11) 0.0440(13) Uani 1 1 d . . . . .
H10 H 0.444694 1.324974 0.882544 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6368(6) 1.2393(5) 0.91848(12) 0.0455(13) Uani 1 1 d . . . . .
C12 C 0.7117(6) 1.1355(5) 0.94356(11) 0.0382(12) Uani 1 1 d . . . . .
C13 C 0.4394(7) 0.6265(5) 0.97238(15) 0.0592(16) Uani 1 1 d . . . . .
H13A H 0.549903 0.613381 0.983153 0.089 Uiso 1 1 calc R U . . .
H13B H 0.453165 0.550807 0.956857 0.089 Uiso 1 1 calc R U . . .
H13C H 0.346000 0.636697 0.992942 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8789(6) 1.1155(6) 0.96096(13) 0.0520(14) Uani 1 1 d . . . . .
H14A H 0.853294 1.171769 0.983275 0.078 Uiso 1 1 calc R U . . .
H14B H 0.960941 1.137582 0.942385 0.078 Uiso 1 1 calc R U . . .
H14C H 0.931685 1.024117 0.968580 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1350(6) 0.7051(5) 0.92187(12) 0.0461(13) Uani 1 1 d . . . . .
C16 C 0.0457(10) 0.5296(6) 0.9426(2) 0.080(2) Uani 1 1 d . . . . .
H16A H -0.077687 0.587547 0.946083 0.120 Uiso 1 1 calc R U . . .
H16B H 0.069024 0.462614 0.962401 0.120 Uiso 1 1 calc R U . . .
H16C H 0.070110 0.487884 0.917636 0.120 Uiso 1 1 calc R U . . .
C17 C 0.7062(6) 1.3417(6) 0.91292(12) 0.0493(14) Uani 1 1 d . . . . .
C18 C 0.6869(8) 1.5366(6) 0.87826(15) 0.0596(15) Uani 1 1 d . . . . .
H18A H 0.643535 1.594749 0.900282 0.089 Uiso 1 1 calc R U . . .
H18B H 0.637449 1.583419 0.855596 0.089 Uiso 1 1 calc R U . . .
H18C H 0.815351 1.507508 0.874626 0.089 Uiso 1 1 calc R U . . .
C19 C -0.2320(6) 1.1553(5) 0.81003(11) 0.0465(14) Uani 1 1 d . . . . .
H19A H -0.269187 1.143226 0.836919 0.056 Uiso 1 1 calc R U . . .
H19B H -0.157194 1.069260 0.799169 0.056 Uiso 1 1 calc R U . . .
C20 C -0.3912(6) 1.2168(6) 0.78794(12) 0.0492(14) Uani 1 1 d . . . . .
H20A H -0.456257 1.306859 0.797175 0.059 Uiso 1 1 calc R U . . .
H20B H -0.470256 1.166703 0.792706 0.059 Uiso 1 1 calc R U . . .
C21 C -0.3408(6) 1.2203(5) 0.74502(12) 0.0475(13) Uani 1 1 d . . . . .
H21A H -0.241713 1.251912 0.740510 0.057 Uiso 1 1 calc R U . . .
H21B H -0.301371 1.130836 0.734623 0.057 Uiso 1 1 calc R U . . .
C22 C -0.4955(6) 1.3092(5) 0.72432(11) 0.0453(13) Uani 1 1 d . . . . .
H22A H -0.597235 1.281351 0.730620 0.054 Uiso 1 1 calc R U . . .
H22B H -0.529130 1.399554 0.733633 0.054 Uiso 1 1 calc R U . . .
C23 C -0.4556(6) 1.3081(5) 0.68132(11) 0.0455(13) Uani 1 1 d . . . . .
H23A H -0.432783 1.219654 0.671565 0.055 Uiso 1 1 calc R U . . .
H23B H -0.348150 1.328849 0.674915 0.055 Uiso 1 1 calc R U . . .
C24 C -0.6077(6) 1.4069(5) 0.66199(11) 0.0432(12) Uani 1 1 d . . . . .
H24A H -0.716235 1.388835 0.669779 0.052 Uiso 1 1 calc R U . . .
H24B H -0.626178 1.495480 0.670998 0.052 Uiso 1 1 calc R U . . .
C25 C -0.5781(6) 1.4046(5) 0.61875(11) 0.0450(12) Uani 1 1 d . . . . .
H25A H -0.469025 1.421738 0.610889 0.054 Uiso 1 1 calc R U . . .
H25B H -0.561465 1.316460 0.609643 0.054 Uiso 1 1 calc R U . . .
C26 C -0.7287(6) 1.5040(5) 0.60012(11) 0.0428(12) Uani 1 1 d . . . . .
H26A H -0.742850 1.592236 0.608665 0.051 Uiso 1 1 calc R U . . .
H26B H -0.838376 1.488533 0.608697 0.051 Uiso 1 1 calc R U . . .
C27 C -0.7034(6) 1.4998(5) 0.55711(11) 0.0422(12) Uani 1 1 d . . . . .
H27A H -0.691285 1.412039 0.548531 0.051 Uiso 1 1 calc R U . . .
H27B H -0.592880 1.513942 0.548524 0.051 Uiso 1 1 calc R U . . .
C28 C -0.8540(6) 1.6014(5) 0.53852(11) 0.0432(12) Uani 1 1 d . . . . .
H28A H -0.964635 1.587462 0.547148 0.052 Uiso 1 1 calc R U . . .
H28B H -0.865952 1.689235 0.547029 0.052 Uiso 1 1 calc R U . . .
C29 C -0.8286(6) 1.5968(5) 0.49557(11) 0.0430(12) Uani 1 1 d . . . . .
H29A H -0.816913 1.508938 0.487115 0.052 Uiso 1 1 calc R U . . .
H29B H -0.717569 1.610217 0.487003 0.052 Uiso 1 1 calc R U . . .
C30 C -0.9780(6) 1.6982(5) 0.47664(11) 0.0434(12) Uani 1 1 d . . . . .
H30A H -1.089148 1.685132 0.485297 0.052 Uiso 1 1 calc R U . . .
H30B H -0.989226 1.786122 0.484949 0.052 Uiso 1 1 calc R U . . .
C31 C -0.9525(6) 1.6928(5) 0.43349(11) 0.0445(12) Uani 1 1 d . . . . .
H31A H -0.941204 1.604892 0.425143 0.053 Uiso 1 1 calc R U . . .
H31B H -0.841457 1.706038 0.424793 0.053 Uiso 1 1 calc R U . . .
C32 C -1.1028(6) 1.7946(5) 0.41473(11) 0.0427(12) Uani 1 1 d . . . . .
H32A H -1.213897 1.781228 0.423242 0.051 Uiso 1 1 calc R U . . .
H32B H -1.114362 1.882602 0.423013 0.051 Uiso 1 1 calc R U . . .
C33 C -1.0742(6) 1.7876(5) 0.37153(11) 0.0435(12) Uani 1 1 d . . . . .
H33A H -1.062314 1.699435 0.363325 0.052 Uiso 1 1 calc R U . . .
H33B H -0.962867 1.800774 0.363095 0.052 Uiso 1 1 calc R U . . .
C34 C -1.2239(6) 1.8892(5) 0.35224(12) 0.0451(12) Uani 1 1 d . . . . .
H34A H -1.334909 1.874960 0.360253 0.054 Uiso 1 1 calc R U . . .
H34B H -1.237262 1.977283 0.360767 0.054 Uiso 1 1 calc R U . . .
C35 C -1.1928(6) 1.8831(5) 0.30937(12) 0.0478(13) Uani 1 1 d . . . . .
H35A H -1.179971 1.795007 0.300926 0.057 Uiso 1 1 calc R U . . .
H35B H -1.081187 1.896486 0.301458 0.057 Uiso 1 1 calc R U . . .
C36 C -1.3401(6) 1.9842(5) 0.28960(12) 0.0446(12) Uani 1 1 d . . . . .
H36A H -1.450955 1.968665 0.296577 0.054 Uiso 1 1 calc R U . . .
H36B H -1.356258 2.072239 0.298711 0.054 Uiso 1 1 calc R U . . .
C37 C -1.3029(7) 1.9800(5) 0.24662(12) 0.0516(14) Uani 1 1 d . . . . .
H37A H -1.190174 1.992909 0.239672 0.062 Uiso 1 1 calc R U . . .
H37B H -1.290209 1.892789 0.237435 0.062 Uiso 1 1 calc R U . . .
C38 C -1.4470(8) 2.0832(6) 0.22705(14) 0.0656(17) Uani 1 1 d . . . . .
H38A H -1.556600 2.066222 0.231942 0.098 Uiso 1 1 calc R U . . .
H38B H -1.413259 2.080554 0.199673 0.098 Uiso 1 1 calc R U . . .
H38C H -1.463939 2.169516 0.236914 0.098 Uiso 1 1 calc R U . . .
C39 C 0.0121(6) 1.4190(6) 0.76878(11) 0.0513(14) Uani 1 1 d . . . . .
H39A H 0.026745 1.329113 0.761758 0.062 Uiso 1 1 calc R U . . .
H39B H 0.115494 1.437897 0.757178 0.062 Uiso 1 1 calc R U . . .
C40 C -0.1533(6) 1.5146(5) 0.75423(11) 0.0447(13) Uani 1 1 d . . . . .
H40A H -0.173218 1.603473 0.763243 0.054 Uiso 1 1 calc R U . . .
H40B H -0.255237 1.491081 0.764227 0.054 Uiso 1 1 calc R U . . .
C41 C -0.1368(6) 1.5128(5) 0.71076(11) 0.0457(13) Uani 1 1 d . . . . .
H41A H -0.030409 1.531245 0.701171 0.055 Uiso 1 1 calc R U . . .
H41B H -0.120809 1.424220 0.702161 0.055 Uiso 1 1 calc R U . . .
C42 C -0.2947(6) 1.6109(5) 0.69342(11) 0.0433(12) Uani 1 1 d . . . . .
H42A H -0.312560 1.699539 0.702256 0.052 Uiso 1 1 calc R U . . .
H42B H -0.401043 1.591353 0.702338 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2713(6) 1.6080(5) 0.64997(11) 0.0440(12) Uani 1 1 d . . . . .
H43A H -0.161864 1.623542 0.641271 0.053 Uiso 1 1 calc R U . . .
H43B H -0.257492 1.519960 0.641310 0.053 Uiso 1 1 calc R U . . .
C44 C -0.4235(6) 1.7084(5) 0.63139(11) 0.0422(12) Uani 1 1 d . . . . .
H44A H -0.533211 1.693081 0.639933 0.051 Uiso 1 1 calc R U . . .
H44B H -0.437436 1.796742 0.639872 0.051 Uiso 1 1 calc R U . . .
C45 C -0.3965(6) 1.7032(5) 0.58817(12) 0.0432(12) Uani 1 1 d . . . . .
H45A H -0.384450 1.615285 0.579711 0.052 Uiso 1 1 calc R U . . .
H45B H -0.285565 1.716905 0.579685 0.052 Uiso 1 1 calc R U . . .
C46 C -0.5473(6) 1.8053(5) 0.56918(11) 0.0416(12) Uani 1 1 d . . . . .
H46A H -0.658299 1.791770 0.577666 0.050 Uiso 1 1 calc R U . . .
H46B H -0.559221 1.893314 0.577568 0.050 Uiso 1 1 calc R U . . .
C47 C -0.5197(6) 1.7995(5) 0.52582(11) 0.0411(12) Uani 1 1 d . . . . .
H47A H -0.408094 1.812186 0.517365 0.049 Uiso 1 1 calc R U . . .
H47B H -0.508868 1.711774 0.517443 0.049 Uiso 1 1 calc R U . . .
C48 C -0.6685(6) 1.9017(5) 0.50679(11) 0.0413(12) Uani 1 1 d . . . . .
H48A H -0.678895 1.989484 0.515053 0.050 Uiso 1 1 calc R U . . .
H48B H -0.780240 1.889387 0.515370 0.050 Uiso 1 1 calc R U . . .
C49 C -0.6417(6) 1.8955(5) 0.46352(11) 0.0408(12) Uani 1 1 d . . . . .
H49A H -0.630970 1.807646 0.455270 0.049 Uiso 1 1 calc R U . . .
H49B H -0.530033 1.907995 0.454949 0.049 Uiso 1 1 calc R U . . .
C50 C -0.7909(6) 1.9977(5) 0.44435(11) 0.0404(11) Uani 1 1 d . . . . .
H50A H -0.902591 1.985142 0.452849 0.048 Uiso 1 1 calc R U . . .
H50B H -0.801843 2.085624 0.452613 0.048 Uiso 1 1 calc R U . . .
C51 C -0.7634(6) 1.9913(5) 0.40130(11) 0.0423(12) Uani 1 1 d . . . . .
H51A H -0.751061 1.903097 0.393029 0.051 Uiso 1 1 calc R U . . .
H51B H -0.652554 2.005064 0.392764 0.051 Uiso 1 1 calc R U . . .
C52 C -0.9150(6) 2.0932(5) 0.38219(11) 0.0417(12) Uani 1 1 d . . . . .
H52A H -1.025717 2.079032 0.390544 0.050 Uiso 1 1 calc R U . . .
H52B H -0.927936 2.181409 0.390587 0.050 Uiso 1 1 calc R U . . .
C53 C -0.8858(6) 2.0869(5) 0.33873(11) 0.0434(12) Uani 1 1 d . . . . .
H53A H -0.775852 2.102218 0.330372 0.052 Uiso 1 1 calc R U . . .
H53B H -0.871342 1.998402 0.330360 0.052 Uiso 1 1 calc R U . . .
C54 C -1.0366(6) 2.1865(5) 0.31976(12) 0.0453(13) Uani 1 1 d . . . . .
H54A H -1.050582 2.275024 0.328060 0.054 Uiso 1 1 calc R U . . .
H54B H -1.146609 2.171532 0.328280 0.054 Uiso 1 1 calc R U . . .
C55 C -1.0091(6) 2.1804(5) 0.27633(12) 0.0471(13) Uani 1 1 d . . . . .
H55A H -0.899230 2.195645 0.267781 0.057 Uiso 1 1 calc R U . . .
H55B H -0.994924 2.091917 0.268006 0.057 Uiso 1 1 calc R U . . .
C56 C -1.1605(7) 2.2802(5) 0.25746(11) 0.0477(13) Uani 1 1 d . . . . .
H56A H -1.174588 2.368651 0.265784 0.057 Uiso 1 1 calc R U . . .
H56B H -1.270373 2.264994 0.266052 0.057 Uiso 1 1 calc R U . . .
C57 C -1.1337(7) 2.2744(6) 0.21410(11) 0.0515(14) Uani 1 1 d . . . . .
H57A H -1.023959 2.289540 0.205473 0.062 Uiso 1 1 calc R U . . .
H57B H -1.119895 2.185937 0.205740 0.062 Uiso 1 1 calc R U . . .
C58 C -1.2858(8) 2.3745(6) 0.19542(14) 0.0662(17) Uani 1 1 d . . . . .
H58A H -1.395729 2.362307 0.204611 0.099 Uiso 1 1 calc R U . . .
H58B H -1.265482 2.362905 0.167832 0.099 Uiso 1 1 calc R U . . .
H58C H -1.293894 2.462601 0.201812 0.099 Uiso 1 1 calc R U . . .
C59 C 0.6888(8) 0.8626(8) 0.85108(14) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.629929 0.799743 0.849742 0.118 Uiso 1 1 calc R U . . .
H59B H 0.809053 0.825514 0.838965 0.118 Uiso 1 1 calc R U . . .
H59C H 0.624372 0.942970 0.837910 0.118 Uiso 1 1 calc R U . . .
C60 C 0.2125(7) 1.2087(5) 0.98717(14) 0.0544(14) Uani 1 1 d . . . . .
H60A H 0.305749 1.245255 0.985498 0.082 Uiso 1 1 calc R U . . .
H60B H 0.152575 1.221282 1.012889 0.082 Uiso 1 1 calc R U . . .
H60C H 0.127849 1.252888 0.968947 0.082 Uiso 1 1 calc R U . . .
N1 N 0.2710(5) 0.9813(4) 0.89694(9) 0.0417(11) Uani 1 1 d . . . . .
N2 N 0.4087(5) 1.1671(5) 0.89768(10) 0.0448(11) Uani 1 1 d . . . . .
O1 O 0.4775(5) 0.8198(4) 0.94957(9) 0.0519(10) Uani 1 1 d . . . . .
O2 O 0.6463(4) 1.0473(4) 0.95149(8) 0.0466(9) Uani 1 1 d . . . . .
O3 O 0.0162(5) 0.7312(4) 0.90046(11) 0.0632(11) Uani 1 1 d . . . . .
O4 O 0.1565(6) 0.6041(4) 0.94501(12) 0.0768(14) Uani 1 1 d . . . . .
O5 O 0.8153(5) 1.3620(4) 0.93021(11) 0.0622(11) Uani 1 1 d . . . . .
O6 O 0.6351(5) 1.4259(4) 0.88451(9) 0.0580(10) Uani 1 1 d . . . . .
O7 O -0.1389(5) 1.2417(4) 0.80713(9) 0.0531(10) Uani 1 1 d . . . . .
O8 O -0.0002(4) 1.4303(4) 0.80978(8) 0.0509(9) Uani 1 1 d . . . . .
O9 O 0.6928(5) 0.8896(6) 0.88749(10) 0.0999(19) Uani 1 1 d . . . . .
H9 H 0.796079 0.855735 0.893507 0.120 Uiso 1 1 calc R U . . .
O10 O 0.2879(4) 1.0714(3) 0.97863(8) 0.0441(8) Uani 1 1 d . . . . .
H10A H 0.295633 1.028499 0.998889 0.053 Uiso 1 1 calc R U . . .
FE1 Fe 0.46867(9) 0.99199(8) 0.92842(2) 0.0479(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.245(6) . ?
C1 C2 1.478(6) . ?
C1 C13 1.504(7) . ?
C2 C3 1.418(7) . ?
C2 C15 1.434(8) . ?
C3 N1 1.292(6) . ?
C3 H3 0.9500 . ?
C4 C9 1.359(7) . ?
C4 C5 1.424(6) . ?
C4 N1 1.435(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(7) . ?
C6 O7 1.378(5) . ?
C7 C8 1.389(6) . ?
C7 O8 1.391(5) . ?
C8 C9 1.410(6) . ?
C8 H8 0.9500 . ?
C9 N2 1.438(5) . ?
C10 N2 1.290(7) . ?
C10 C11 1.454(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(6) . ?
C11 C17 1.433(8) . ?
C12 O2 1.277(6) . ?
C12 C14 1.501(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.241(5) . ?
C15 O4 1.326(6) . ?
C16 O4 1.435(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5 1.221(6) . ?
C17 O6 1.369(5) . ?
C18 O6 1.431(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O7 1.411(6) . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.538(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.524(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O8 1.453(5) . ?
C39 C40 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.533(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.532(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.535(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.527(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.531(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.540(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.523(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.533(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.525(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.530(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.527(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O9 1.341(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O10 1.440(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 FE1 2.097(4) . ?
N2 FE1 2.100(4) . ?
O1 FE1 1.990(4) . ?
O2 FE1 2.019(3) . ?
O9 FE1 2.199(4) . ?
O9 H9 0.8400 . ?
O10 FE1 2.184(3) . ?
O10 H10A 0.8400 . ?

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
O1 C1 C2 120.9(4) . . ?
O1 C1 C13 118.0(4) . . ?
C2 C1 C13 121.1(5) . . ?
C3 C2 C15 114.1(4) . . ?
C3 C2 C1 121.5(5) . . ?
C15 C2 C1 124.5(5) . . ?
N1 C3 C2 129.0(4) . . ?
N1 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
C9 C4 C5 120.6(4) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 121.5(5) . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C7 C6 O7 116.2(4) . . ?
C7 C6 C5 120.8(4) . . ?
O7 C6 C5 123.0(5) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 O8 121.6(4) . . ?
C8 C7 O8 117.2(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 N2 116.4(4) . . ?
C8 C9 N2 123.3(5) . . ?
N2 C10 C11 127.4(4) . . ?
N2 C10 H10 116.3 . . ?
C11 C10 H10 116.3 . . ?
C12 C11 C17 119.9(4) . . ?
C12 C11 C10 123.1(5) . . ?
C17 C11 C10 117.0(4) . . ?
O2 C12 C11 122.0(4) . . ?
O2 C12 C14 114.8(4) . . ?
C11 C12 C14 123.1(5) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 O4 117.5(5) . . ?
O3 C15 C2 123.9(5) . . ?
O4 C15 C2 118.5(4) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 118.5(5) . . ?
O5 C17 C11 128.5(4) . . ?
O6 C17 C11 113.0(4) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 C20 106.6(4) . . ?
O7 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O7 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 112.4(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.6(4) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 113.5(4) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 111.8(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.8(4) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.1(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 113.6(4) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.4(4) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.2(4) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.8(4) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 113.6(4) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113.3(4) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.4(4) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 113.1(4) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 112.7(4) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 113.5(4) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 112.6(4) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 112.6(4) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 C40 109.2(4) . . ?
O8 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O8 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 110.1(4) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 112.3(4) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 114.0(4) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 112.8(4) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 113.2(4) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 113.0(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 113.2(4) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 113.3(4) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 113.4(4) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 113.2(4) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 112.9(4) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 112.7(4) . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 112.8(4) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 113.2(4) . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 113.0(4) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 113.2(4) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 112.9(4) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C3 N1 C4 120.9(4) . . ?
C3 N1 FE1 125.5(3) . . ?
C4 N1 FE1 113.1(4) . . ?
C10 N2 C9 120.1(4) . . ?
C10 N2 FE1 126.2(3) . . ?
C9 N2 FE1 113.7(4) . . ?
C1 O1 FE1 136.9(3) . . ?
C12 O2 FE1 134.0(2) . . ?
C15 O4 C16 118.0(4) . . ?
C17 O6 C18 117.5(4) . . ?
C6 O7 C19 118.4(4) . . ?
C7 O8 C39 115.3(4) . . ?
C59 O9 FE1 127.5(3) . . ?
C59 O9 H9 109.5 . . ?
FE1 O9 H9 122.9 . . ?
C60 O10 FE1 123.2(3) . . ?
C60 O10 H10A 109.5 . . ?
FE1 O10 H10A 120.8 . . ?
O1 FE1 O2 109.38(14) . . ?
O1 FE1 N1 85.69(16) . . ?
O2 FE1 N1 164.93(16) . . ?
O1 FE1 N2 164.64(16) . . ?
O2 FE1 N2 85.97(16) . . ?
N1 FE1 N2 78.95(17) . . ?
O1 FE1 O10 84.61(14) . . ?
O2 FE1 O10 87.84(13) . . ?
N1 FE1 O10 93.77(13) . . ?
N2 FE1 O10 96.83(14) . . ?
O1 FE1 O9 88.8(2) . . ?
O2 FE1 O9 83.66(17) . . ?
N1 FE1 O9 97.03(15) . . ?
N2 FE1 O9 92.54(19) . . ?
O10 FE1 O9 166.88(11) . . ?

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
O1 C1 C2 C3 2.4(7) . . . . ?
C13 C1 C2 C3 -179.2(5) . . . . ?
O1 C1 C2 C15 -177.1(5) . . . . ?
C13 C1 C2 C15 1.3(7) . . . . ?
C15 C2 C3 N1 178.0(5) . . . . ?
C1 C2 C3 N1 -1.5(8) . . . . ?
C9 C4 C5 C6 -1.1(7) . . . . ?
N1 C4 C5 C6 179.5(4) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C4 C5 C6 O7 -177.2(4) . . . . ?
O7 C6 C7 C8 177.4(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
O7 C6 C7 O8 3.1(6) . . . . ?
C5 C6 C7 O8 -175.3(4) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
O8 C7 C8 C9 175.4(4) . . . . ?
C5 C4 C9 C8 0.9(7) . . . . ?
N1 C4 C9 C8 -179.7(4) . . . . ?
C5 C4 C9 N2 -179.8(4) . . . . ?
N1 C4 C9 N2 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.8(7) . . . . ?
C7 C8 C9 N2 180.0(4) . . . . ?
N2 C10 C11 C12 -2.8(8) . . . . ?
N2 C10 C11 C17 177.9(5) . . . . ?
C17 C11 C12 O2 174.8(4) . . . . ?
C10 C11 C12 O2 -4.4(7) . . . . ?
C17 C11 C12 C14 -9.0(7) . . . . ?
C10 C11 C12 C14 171.7(5) . . . . ?
C3 C2 C15 O3 3.2(7) . . . . ?
C1 C2 C15 O3 -177.3(5) . . . . ?
C3 C2 C15 O4 -174.4(4) . . . . ?
C1 C2 C15 O4 5.1(7) . . . . ?
C12 C11 C17 O5 -8.5(8) . . . . ?
C10 C11 C17 O5 170.8(5) . . . . ?
C12 C11 C17 O6 172.4(4) . . . . ?
C10 C11 C17 O6 -8.3(6) . . . . ?
O7 C19 C20 C21 68.0(5) . . . . ?
C19 C20 C21 C22 -166.9(5) . . . . ?
C20 C21 C22 C23 -175.9(5) . . . . ?
C21 C22 C23 C24 -175.1(5) . . . . ?
C22 C23 C24 C25 -177.0(5) . . . . ?
C23 C24 C25 C26 -179.3(5) . . . . ?
C24 C25 C26 C27 -178.2(4) . . . . ?
C25 C26 C27 C28 -179.1(5) . . . . ?
C26 C27 C28 C29 -179.8(4) . . . . ?
C27 C28 C29 C30 -179.8(5) . . . . ?
C28 C29 C30 C31 -179.7(4) . . . . ?
C29 C30 C31 C32 179.9(5) . . . . ?
C30 C31 C32 C33 179.8(4) . . . . ?
C31 C32 C33 C34 180.0(5) . . . . ?
C32 C33 C34 C35 179.0(4) . . . . ?
C33 C34 C35 C36 -179.6(5) . . . . ?
C34 C35 C36 C37 177.7(5) . . . . ?
C35 C36 C37 C38 -178.3(5) . . . . ?
O8 C39 C40 C41 175.2(4) . . . . ?
C39 C40 C41 C42 -177.4(5) . . . . ?
C40 C41 C42 C43 178.7(5) . . . . ?
C41 C42 C43 C44 -177.8(5) . . . . ?
C42 C43 C44 C45 -180.0(4) . . . . ?
C43 C44 C45 C46 -179.0(5) . . . . ?
C44 C45 C46 C47 -179.9(4) . . . . ?
C45 C46 C47 C48 -179.5(4) . . . . ?
C46 C47 C48 C49 -179.7(4) . . . . ?
C47 C48 C49 C50 179.9(4) . . . . ?
C48 C49 C50 C51 179.9(4) . . . . ?
C49 C50 C51 C52 179.3(4) . . . . ?
C50 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C54 179.3(5) . . . . ?
C52 C53 C54 C55 -179.7(4) . . . . ?
C53 C54 C55 C56 179.9(5) . . . . ?
C54 C55 C56 C57 -179.9(5) . . . . ?
C55 C56 C57 C58 -180.0(5) . . . . ?
C2 C3 N1 C4 -175.8(4) . . . . ?
C2 C3 N1 FE1 -4.5(7) . . . . ?
C9 C4 N1 C3 174.1(4) . . . . ?
C5 C4 N1 C3 -6.5(6) . . . . ?
C9 C4 N1 FE1 1.8(5) . . . . ?
C5 C4 N1 FE1 -178.8(3) . . . . ?
C11 C10 N2 C9 -176.3(4) . . . . ?
C11 C10 N2 FE1 0.8(7) . . . . ?
C4 C9 N2 C10 176.2(4) . . . . ?
C8 C9 N2 C10 -4.6(7) . . . . ?
C4 C9 N2 FE1 -1.3(5) . . . . ?
C8 C9 N2 FE1 178.0(3) . . . . ?
C2 C1 O1 FE1 3.9(8) . . . . ?
C13 C1 O1 FE1 -174.6(4) . . . . ?
C11 C12 O2 FE1 14.3(7) . . . . ?
C14 C12 O2 FE1 -162.1(3) . . . . ?
O3 C15 O4 C16 2.4(8) . . . . ?
C2 C15 O4 C16 -179.9(5) . . . . ?
O5 C17 O6 C18 -3.2(7) . . . . ?
C11 C17 O6 C18 176.0(4) . . . . ?
C7 C6 O7 C19 -171.4(4) . . . . ?
C5 C6 O7 C19 7.0(6) . . . . ?
C20 C19 O7 C6 171.3(4) . . . . ?
C6 C7 O8 C39 -64.7(6) . . . . ?
C8 C7 O8 C39 120.8(5) . . . . ?
C40 C39 O8 C7 142.0(5) . . . . ?

_refine_diff_density_max         2.018
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.109



_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_kd016
_database_code_depnum_ccdc_archive 'CCDC 1835196'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DENSD01_kd016               
;
PROBLEM: The ratio of the submitted crystal density and that
calculated from the formula is outside the range 0.95 <> 1.05
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_RINTA01_kd016               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT084_kd016               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT601_kd016               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        219 Ang3  
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT973_kd016               
;
PROBLEM: Check Calcd Positive Residual Density on     Fe1       2.11 eA-3  
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT020_kd016               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.218 Report
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT029_kd016               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Note  
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT046_kd016               
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.123 Check 
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT082_kd016               
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_vrf_PLAT934_kd016               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: air-sensitive crystal badly diffracting; twin; 
cracked after out of oil
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL(C22)bpey]n'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C74 H114 Fe N4 O8),(C7 H8)'
_chemical_formula_sum            'C81 H122 Fe N4 O8'
_chemical_formula_weight         1335.73

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      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                   8.9330(6)
_cell_length_b                   13.1250(10)
_cell_length_c                   35.302(3)
_cell_angle_alpha                85.974(6)
_cell_angle_beta                 85.177(6)
_cell_angle_gamma                73.555(6)
_cell_volume                     3951.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16568
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      28.49

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            36530
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_av_R_equivalents  0.2176
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.159
_diffrn_reflns_theta_max         28.581
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             17564
_reflns_number_gt                7641
_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR2014
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17564
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1706
_refine_ls_wR_factor_ref         0.4733
_refine_ls_wR_factor_gt          0.3967
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_restrained_S_all      1.283
_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 0.51724(10) 0.05446(8) 0.11241(3) 0.0429(3) Uani 1 1 d . . . . .
C65 C 0.0403(9) 0.5040(7) 0.1078(3) 0.059(2) Uani 1 1 d . . . . .
O8 O 0.9504(6) 0.1772(4) 0.22983(15) 0.0533(13) Uani 1 1 d . . . . .
O7 O 0.7515(6) 0.0997(4) 0.27589(14) 0.0535(13) Uani 1 1 d . . . . .
O1 O 0.3444(5) -0.0007(4) 0.10541(13) 0.0461(12) Uani 1 1 d . . . . .
O2 O 0.5426(5) 0.0656(4) 0.05768(13) 0.0465(12) Uani 1 1 d . . . . .
N2 N 0.6872(6) 0.1086(4) 0.12032(15) 0.0405(13) Uani 1 1 d . . . . .
N1 N 0.4936(6) 0.0435(5) 0.16604(16) 0.0424(13) Uani 1 1 d . . . . .
O4 O 0.1877(6) -0.0588(5) 0.23329(15) 0.0597(15) Uani 1 1 d . . . . .
C4 C 0.6020(7) 0.0777(5) 0.1848(2) 0.0429(16) Uani 1 1 d . . . . .
C15 C 0.1735(9) -0.0780(6) 0.1970(2) 0.0505(18) Uani 1 1 d . . . . .
N3 N 0.6555(6) -0.0936(5) 0.11206(16) 0.0437(13) Uani 1 1 d . . . . .
O6 O 0.9085(7) 0.1348(6) -0.00693(17) 0.0757(19) Uani 1 1 d . . . . .
C63 C 0.8449(8) -0.3039(6) 0.1099(2) 0.0488(18) Uani 1 1 d . . . . .
C10 C 0.7815(7) 0.1352(6) 0.0924(2) 0.0469(17) Uani 1 1 d . . . . .
H10 H 0.863246 0.161695 0.099403 0.056 Uiso 1 1 calc R U . . .
C70 C 0.7213(8) -0.2656(6) 0.0852(2) 0.0493(18) Uani 1 1 d . . . . .
H70 H 0.700624 -0.310490 0.067506 0.059 Uiso 1 1 calc R U . . .
C1 C 0.2555(8) -0.0339(6) 0.1308(2) 0.0480(17) Uani 1 1 d . . . . .
C66 C 0.1514(8) 0.4024(6) 0.1086(2) 0.0484(17) Uani 1 1 d . . . . .
C51 C 0.5667(9) 0.7543(6) 0.4661(2) 0.0539(19) Uani 1 1 d . . . . .
H51A H 0.532359 0.693452 0.478118 0.065 Uiso 1 1 calc R U . . .
H51B H 0.657201 0.759495 0.479478 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7104(7) 0.1158(6) 0.1591(2) 0.0456(17) Uani 1 1 d . . . . .
C5 C 0.6161(8) 0.0791(6) 0.2233(2) 0.0508(18) Uani 1 1 d . . . . .
H5 H 0.542717 0.056608 0.240498 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8982(9) 0.1553(7) 0.0301(2) 0.0538(19) Uani 1 1 d . . . . .
C19 C 0.7114(8) 0.1948(6) 0.2967(2) 0.0481(17) Uani 1 1 d . . . . .
H19A H 0.596674 0.220244 0.302127 0.058 Uiso 1 1 calc R U . . .
H19B H 0.746487 0.251579 0.281807 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7693(8) 0.1273(6) 0.0538(2) 0.0484(17) Uani 1 1 d . . . . .
C50 C 0.6185(9) 0.7329(6) 0.4245(2) 0.0545(19) Uani 1 1 d . . . . .
H50A H 0.654009 0.793253 0.412480 0.065 Uiso 1 1 calc R U . . .
H50B H 0.528017 0.728074 0.411011 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8252(8) 0.1519(6) 0.1739(2) 0.0474(17) Uani 1 1 d . . . . .
H8 H 0.894660 0.179039 0.156992 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4078(8) 0.4128(6) 0.4274(2) 0.0490(17) Uani 1 1 d . . . . .
H24A H 0.323438 0.422581 0.409872 0.059 Uiso 1 1 calc R U . . .
H24B H 0.404365 0.351743 0.445258 0.059 Uiso 1 1 calc R U . . .
N4 N 0.3693(6) 0.1994(5) 0.11064(17) 0.0472(15) Uani 1 1 d . . . . .
C54 C 0.2523(8) 0.9813(6) 0.5189(2) 0.0509(18) Uani 1 1 d . . . . .
H54A H 0.285812 1.041790 0.506322 0.061 Uiso 1 1 calc R U . . .
H54B H 0.160726 0.975755 0.506076 0.061 Uiso 1 1 calc R U . . .
C69 C 0.6312(8) -0.1604(6) 0.0875(2) 0.0449(16) Uani 1 1 d . . . . .
H69 H 0.548581 -0.134404 0.071046 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6489(9) 0.0968(6) 0.0371(2) 0.0505(18) Uani 1 1 d . . . . .
C49 C 0.7520(9) 0.6292(7) 0.4199(2) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.716276 0.569382 0.432367 0.068 Uiso 1 1 calc R U . . .
H49B H 0.842091 0.634656 0.433372 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4341(8) 0.8558(6) 0.4711(2) 0.055(2) Uani 1 1 d . . . . .
H52A H 0.342711 0.849613 0.458368 0.066 Uiso 1 1 calc R U . . .
H52B H 0.467460 0.916224 0.458360 0.066 Uiso 1 1 calc R U . . .
C56 C 0.0679(9) 1.1080(6) 0.5651(2) 0.0508(18) Uani 1 1 d . . . . .
H56A H 0.100995 1.168036 0.552005 0.061 Uiso 1 1 calc R U . . .
H56B H -0.023525 1.101160 0.552550 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8069(9) 0.6037(6) 0.3784(2) 0.0531(19) Uani 1 1 d . . . . .
H48A H 0.718082 0.596100 0.364933 0.064 Uiso 1 1 calc R U . . .
H48B H 0.841516 0.663628 0.365652 0.064 Uiso 1 1 calc R U . . .
C46 C 1.0007(9) 0.4715(6) 0.3349(2) 0.0531(18) Uani 1 1 d . . . . .
H46A H 0.913646 0.463012 0.320974 0.064 Uiso 1 1 calc R U . . .
H46B H 1.038405 0.529545 0.321620 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7318(8) 0.1115(6) 0.23791(19) 0.0464(17) Uani 1 1 d . . . . .
C7 C 0.8396(9) 0.1489(6) 0.2122(2) 0.0507(18) Uani 1 1 d . . . . .
C59 C -0.1708(8) 1.2619(6) 0.6513(2) 0.0542(19) Uani 1 1 d . . . . .
H59A H -0.080498 1.269042 0.664326 0.065 Uiso 1 1 calc R U . . .
H59B H -0.204177 1.201700 0.664210 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3905(8) 0.0004(6) 0.1856(2) 0.0493(18) Uani 1 1 d . . . . .
H3 H 0.394320 -0.006152 0.212455 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2221(9) 0.5374(6) 0.4728(2) 0.0537(19) Uani 1 1 d . . . . .
H26A H 0.219537 0.476803 0.490957 0.064 Uiso 1 1 calc R U . . .
H26B H 0.137054 0.546358 0.455510 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1478(8) 0.7916(6) 0.5648(2) 0.0512(18) Uani 1 1 d . . . . .
H30A H -0.154188 0.728622 0.581366 0.061 Uiso 1 1 calc R U . . .
H30B H -0.234186 0.807444 0.547589 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5947(8) 0.2891(6) 0.3798(2) 0.0505(18) Uani 1 1 d . . . . .
H22A H 0.584938 0.226872 0.396335 0.061 Uiso 1 1 calc R U . . .
H22B H 0.514023 0.303530 0.361022 0.061 Uiso 1 1 calc R U . . .
O5 O 0.9885(8) 0.1945(6) 0.04239(18) 0.080(2) Uani 1 1 d . . . . .
C35 C -0.5242(9) 1.1278(7) 0.6876(3) 0.061(2) Uani 1 1 d . . . . .
H35A H -0.447156 1.104844 0.707232 0.073 Uiso 1 1 calc R U . . .
H35B H -0.500183 1.188012 0.672267 0.073 Uiso 1 1 calc R U . . .
C31 C -0.1712(8) 0.8859(6) 0.5897(2) 0.0526(18) Uani 1 1 d . . . . .
H31A H -0.085463 0.869739 0.607146 0.063 Uiso 1 1 calc R U . . .
H31B H -0.163782 0.948687 0.573211 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2771(8) -0.0360(6) 0.1701(2) 0.0473(17) Uani 1 1 d . . . . .
C25 C 0.3767(8) 0.5109(6) 0.4497(2) 0.0526(19) Uani 1 1 d . . . . .
H25A H 0.461651 0.501249 0.467013 0.063 Uiso 1 1 calc R U . . .
H25B H 0.379619 0.571957 0.431750 0.063 Uiso 1 1 calc R U . . .
C68 C 0.7700(8) -0.1336(6) 0.1350(2) 0.0461(17) Uani 1 1 d . . . . .
H68 H 0.785756 -0.088104 0.153124 0.055 Uiso 1 1 calc R U . . .
C71 C 0.2761(8) 0.3790(6) 0.1320(2) 0.0511(18) Uani 1 1 d . . . . .
H71 H 0.288548 0.431884 0.147592 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5654(9) 0.3862(6) 0.4042(2) 0.0520(18) Uani 1 1 d . . . . .
H23A H 0.649967 0.372817 0.421933 0.062 Uiso 1 1 calc R U . . .
H23B H 0.571000 0.448718 0.387377 0.062 Uiso 1 1 calc R U . . .
C53 C 0.3843(8) 0.8800(6) 0.5131(2) 0.0525(18) Uani 1 1 d . . . . .
H53A H 0.351092 0.819398 0.525735 0.063 Uiso 1 1 calc R U . . .
H53B H 0.476206 0.885558 0.525775 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0359(8) 0.6658(6) 0.5185(2) 0.0528(19) Uani 1 1 d . . . . .
H28A H 0.032480 0.604632 0.536285 0.063 Uiso 1 1 calc R U . . .
H28B H -0.049554 0.676369 0.501206 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7930(8) 0.1674(7) 0.3336(2) 0.0533(19) Uani 1 1 d . . . . .
H20A H 0.907422 0.142248 0.327719 0.064 Uiso 1 1 calc R U . . .
H20B H 0.759665 0.108719 0.347715 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1905(8) 0.6389(7) 0.4952(2) 0.0554(19) Uani 1 1 d . . . . .
H27A H 0.275813 0.629937 0.512352 0.067 Uiso 1 1 calc R U . . .
H27B H 0.192964 0.699439 0.476953 0.067 Uiso 1 1 calc R U . . .
C64 C 0.9456(8) -0.4091(7) 0.1076(2) 0.058(2) Uani 1 1 d . . . . .
C57 C 0.0181(8) 1.1340(6) 0.6064(2) 0.0520(18) Uani 1 1 d . . . . .
H57A H 0.108438 1.142697 0.618919 0.062 Uiso 1 1 calc R U . . .
H57B H -0.013920 1.073881 0.619709 0.062 Uiso 1 1 calc R U . . .
C33 C -0.3488(8) 1.0049(7) 0.6392(2) 0.0558(19) Uani 1 1 d . . . . .
H33A H -0.265330 0.985126 0.657276 0.067 Uiso 1 1 calc R U . . .
H33B H -0.335933 1.067976 0.623574 0.067 Uiso 1 1 calc R U . . .
C43 C 1.0869(8) 0.3050(6) 0.2694(2) 0.0499(18) Uani 1 1 d . . . . .
H43A H 1.030298 0.259913 0.284845 0.060 Uiso 1 1 calc R U . . .
H43B H 1.008660 0.371622 0.261708 0.060 Uiso 1 1 calc R U . . .
C67 C 0.8679(8) -0.2355(6) 0.1349(2) 0.0500(18) Uani 1 1 d . . . . .
H67 H 0.949744 -0.257894 0.151758 0.060 Uiso 1 1 calc R U . . .
C74 C 0.1393(9) 0.3227(7) 0.0864(2) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.055703 0.335433 0.070129 0.072 Uiso 1 1 calc R U . . .
C32 C -0.3265(8) 0.9138(7) 0.6131(2) 0.057(2) Uani 1 1 d . . . . .
H32A H -0.335643 0.850056 0.628835 0.068 Uiso 1 1 calc R U . . .
H32B H -0.412110 0.932563 0.595614 0.068 Uiso 1 1 calc R U . . .
C47 C 0.9405(9) 0.5022(7) 0.3755(2) 0.0551(19) Uani 1 1 d . . . . .
H47A H 0.905307 0.443054 0.388633 0.066 Uiso 1 1 calc R U . . .
H47B H 1.028475 0.510499 0.389108 0.066 Uiso 1 1 calc R U . . .
C72 C 0.3803(8) 0.2801(6) 0.1327(2) 0.0492(18) Uani 1 1 d . . . . .
H72 H 0.464128 0.266034 0.148925 0.059 Uiso 1 1 calc R U . . .
C58 C -0.1183(9) 1.2362(6) 0.6100(2) 0.0552(19) Uani 1 1 d . . . . .
H58A H -0.085595 1.296533 0.597020 0.066 Uiso 1 1 calc R U . . .
H58B H -0.207927 1.227975 0.597060 0.066 Uiso 1 1 calc R U . . .
C61 C -0.3553(9) 1.3899(7) 0.6972(2) 0.058(2) Uani 1 1 d . . . . .
H61A H -0.265240 1.399083 0.709758 0.070 Uiso 1 1 calc R U . . .
H61B H -0.386308 1.329371 0.710601 0.070 Uiso 1 1 calc R U . . .
C38 C -0.8679(9) 1.3010(7) 0.7509(2) 0.061(2) Uani 1 1 d . . . . .
H38A H -0.895888 1.244490 0.767633 0.074 Uiso 1 1 calc R U . . .
H38B H -0.942491 1.320567 0.730630 0.074 Uiso 1 1 calc R U . . .
C45 C 1.1326(9) 0.3691(6) 0.3342(2) 0.0550(19) Uani 1 1 d . . . . .
H45A H 1.093528 0.311874 0.347590 0.066 Uiso 1 1 calc R U . . .
H45B H 1.217809 0.378130 0.348630 0.066 Uiso 1 1 calc R U . . .
C55 C 0.2014(9) 1.0058(6) 0.5603(2) 0.0560(19) Uani 1 1 d . . . . .
H55A H 0.292349 1.012152 0.573180 0.067 Uiso 1 1 calc R U . . .
H55B H 0.167738 0.945546 0.572997 0.067 Uiso 1 1 calc R U . . .
C29 C 0.0069(8) 0.7642(7) 0.5411(2) 0.0526(19) Uani 1 1 d . . . . .
H29A H 0.092913 0.753734 0.558158 0.063 Uiso 1 1 calc R U . . .
H29B H 0.009798 0.825342 0.523203 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0490(9) 0.2316(7) 0.2078(2) 0.0548(19) Uani 1 1 d . . . . .
H41A H 0.985706 0.301021 0.197344 0.066 Uiso 1 1 calc R U . . .
H41B H 1.105154 0.188678 0.186286 0.066 Uiso 1 1 calc R U . . .
C34 C -0.5052(8) 1.0352(7) 0.6615(2) 0.056(2) Uani 1 1 d . . . . .
H34A H -0.518365 0.972446 0.677183 0.068 Uiso 1 1 calc R U . . .
H34B H -0.589032 1.055393 0.643450 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7562(8) 0.2630(7) 0.3589(2) 0.0535(19) Uani 1 1 d . . . . .
H21A H 0.835854 0.248816 0.377907 0.064 Uiso 1 1 calc R U . . .
H21B H 0.765414 0.326140 0.342839 0.064 Uiso 1 1 calc R U . . .
C60 C -0.3044(8) 1.3633(6) 0.6557(2) 0.0524(19) Uani 1 1 d . . . . .
H60A H -0.395219 1.355748 0.643090 0.063 Uiso 1 1 calc R U . . .
H60B H -0.271568 1.423343 0.642527 0.063 Uiso 1 1 calc R U . . .
C39 C -0.8883(10) 1.3961(7) 0.7738(3) 0.068(2) Uani 1 1 d . . . . .
H39A H -0.820706 1.375335 0.795527 0.081 Uiso 1 1 calc R U . . .
H39B H -0.852730 1.450875 0.757808 0.081 Uiso 1 1 calc R U . . .
C73 C 0.2523(8) 0.2216(6) 0.0879(2) 0.0539(19) Uani 1 1 d . . . . .
H73 H 0.243710 0.168133 0.072065 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0884(10) -0.0956(8) 0.2618(2) 0.067(2) Uani 1 1 d . . . . .
H16A H -0.018676 -0.075958 0.253700 0.101 Uiso 1 1 calc R U . . .
H16B H 0.089525 -0.062776 0.285874 0.101 Uiso 1 1 calc R U . . .
H16C H 0.126614 -0.173090 0.265444 0.101 Uiso 1 1 calc R U . . .
C42 C 1.1630(8) 0.2478(7) 0.2340(2) 0.056(2) Uani 1 1 d . . . . .
H42A H 1.228987 0.289026 0.219949 0.067 Uiso 1 1 calc R U . . .
H42B H 1.232620 0.177487 0.241728 0.067 Uiso 1 1 calc R U . . .
C44 C 1.2013(9) 0.3326(7) 0.2945(2) 0.056(2) Uani 1 1 d . . . . .
H44A H 1.291991 0.269210 0.297546 0.067 Uiso 1 1 calc R U . . .
H44B H 1.240761 0.389604 0.281100 0.067 Uiso 1 1 calc R U . . .
C37 C -0.7052(9) 1.2560(7) 0.7326(3) 0.064(2) Uani 1 1 d . . . . .
H37A H -0.631886 1.231075 0.753053 0.076 Uiso 1 1 calc R U . . .
H37B H -0.673800 1.314073 0.717615 0.076 Uiso 1 1 calc R U . . .
C36 C -0.6869(9) 1.1660(7) 0.7071(2) 0.057(2) Uani 1 1 d . . . . .
H36A H -0.711026 1.105667 0.722377 0.068 Uiso 1 1 calc R U . . .
H36B H -0.763918 1.189063 0.687463 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6271(10) 0.0996(8) -0.0048(2) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.529183 0.082979 -0.008485 0.100 Uiso 1 1 calc R U . . .
H14B H 0.714952 0.046951 -0.017105 0.100 Uiso 1 1 calc R U . . .
H14C H 0.622898 0.170654 -0.016054 0.100 Uiso 1 1 calc R U . . .
C62 C -0.4922(10) 1.4910(7) 0.7012(3) 0.065(2) Uani 1 1 d . . . . .
H62A H -0.457040 1.553015 0.691791 0.097 Uiso 1 1 calc R U . . .
H62B H -0.529466 1.498610 0.728052 0.097 Uiso 1 1 calc R U . . .
H62C H -0.577363 1.485972 0.686324 0.097 Uiso 1 1 calc R U . . .
C18 C 1.0308(12) 0.1665(10) -0.0298(3) 0.086(3) Uani 1 1 d . . . . .
H18A H 1.012425 0.243548 -0.029048 0.128 Uiso 1 1 calc R U . . .
H18B H 1.030957 0.147267 -0.056104 0.128 Uiso 1 1 calc R U . . .
H18C H 1.132133 0.130033 -0.019671 0.128 Uiso 1 1 calc R U . . .
C13 C 0.1273(9) -0.0670(7) 0.1139(2) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.143317 -0.064504 0.086085 0.091 Uiso 1 1 calc R U . . .
H13B H 0.025519 -0.018381 0.121498 0.091 Uiso 1 1 calc R U . . .
H13C H 0.130026 -0.139588 0.123203 0.091 Uiso 1 1 calc R U . . .
C40 C -1.0542(10) 1.4439(8) 0.7890(3) 0.078(3) Uani 1 1 d . . . . .
H40A H -1.120886 1.469341 0.767633 0.117 Uiso 1 1 calc R U . . .
H40B H -1.058589 1.503550 0.804609 0.117 Uiso 1 1 calc R U . . .
H40C H -1.091254 1.389825 0.804468 0.117 Uiso 1 1 calc R U . . .
C75 C 0.5762(13) 0.5010(9) 0.1166(4) 0.092(3) Uani 1 1 d . . . . .
H75 H 0.613873 0.473587 0.092347 0.110 Uiso 1 1 calc R U . . .
C78 C 0.4830(19) 0.5831(19) 0.1862(6) 0.153(7) Uani 1 1 d . . . . .
H78 H 0.456656 0.608909 0.211068 0.184 Uiso 1 1 calc R U . . .
C80 C 0.4510(15) 0.5916(12) 0.1190(5) 0.116(5) Uani 1 1 d . . . . .
C79 C 0.406(2) 0.6355(13) 0.1575(4) 0.114(5) Uani 1 1 d . . . . .
H79 H 0.323730 0.699098 0.161121 0.137 Uiso 1 1 calc R U . . .
C77 C 0.6047(19) 0.4889(15) 0.1804(6) 0.129(5) Uani 1 1 d . . . . .
H77 H 0.658691 0.451840 0.201560 0.155 Uiso 1 1 calc R U . . .
C76 C 0.6441(19) 0.4520(16) 0.1468(5) 0.126(5) Uani 1 1 d . . . . .
H76 H 0.724883 0.387343 0.144055 0.151 Uiso 1 1 calc R U . . .
C81 C 0.3675(17) 0.6476(15) 0.0904(7) 0.174(9) Uani 1 1 d . . . . .
H81A H 0.391354 0.716023 0.085759 0.260 Uiso 1 1 calc R U . . .
H81B H 0.255522 0.660038 0.097476 0.260 Uiso 1 1 calc R U . . .
H81C H 0.394976 0.607436 0.067236 0.260 Uiso 1 1 calc R U . . .
O3 O 0.0840(7) -0.1271(5) 0.18961(17) 0.0631(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 N1 1.887(6) . ?
FE1 N2 1.897(6) . ?
FE1 O1 1.922(5) . ?
FE1 O2 1.926(5) . ?
FE1 N3 1.986(6) . ?
FE1 N4 1.986(6) . ?
C65 C64 1.213(11) 1_465 ?
C65 C66 1.419(10) . ?
O8 C7 1.360(10) . ?
O8 C41 1.434(9) . ?
O7 C6 1.359(8) . ?
O7 C19 1.435(9) . ?
O1 C1 1.281(8) . ?
O2 C12 1.288(8) . ?
N2 C10 1.336(8) . ?
N2 C9 1.417(9) . ?
N1 C3 1.333(9) . ?
N1 C4 1.404(10) . ?
O4 C15 1.346(9) . ?
O4 C16 1.435(8) . ?
C4 C5 1.379(10) . ?
C4 C9 1.439(9) . ?
C15 O3 1.213(9) . ?
C15 C2 1.459(10) . ?
N3 C68 1.324(9) . ?
N3 C69 1.345(9) . ?
O6 C17 1.342(10) . ?
O6 C18 1.441(10) . ?
C63 C67 1.370(11) . ?
C63 C64 1.422(10) . ?
C63 C70 1.421(10) . ?
C10 C11 1.388(11) . ?
C10 H10 0.9500 . ?
C70 C69 1.392(10) . ?
C70 H70 0.9500 . ?
C1 C2 1.414(11) . ?
C1 C13 1.512(11) . ?
C66 C74 1.385(12) . ?
C66 C71 1.394(11) . ?
C51 C52 1.521(10) . ?
C51 C50 1.525(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C9 C8 1.395(11) . ?
C5 C6 1.372(11) . ?
C5 H5 0.9500 . ?
C17 O5 1.196(10) . ?
C17 C11 1.482(10) . ?
C19 C20 1.518(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C11 C12 1.431(11) . ?
C50 C49 1.543(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C8 C7 1.366(10) . ?
C8 H8 0.9500 . ?
C24 C25 1.502(11) . ?
C24 C23 1.529(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N4 C73 1.326(10) . ?
N4 C72 1.387(10) . ?
C54 C55 1.522(11) . ?
C54 C53 1.520(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C69 H69 0.9500 . ?
C12 C14 1.504(11) . ?
C49 C48 1.536(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C52 C53 1.541(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C56 C57 1.520(10) . ?
C56 C55 1.530(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C48 C47 1.520(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46 C45 1.517(10) . ?
C46 C47 1.528(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C6 C7 1.431(10) . ?
C59 C58 1.525(10) . ?
C59 C60 1.522(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C3 C2 1.400(11) . ?
C3 H3 0.9500 . ?
C26 C25 1.508(9) . ?
C26 C27 1.541(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C30 C29 1.519(9) . ?
C30 C31 1.523(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 C21 1.523(9) . ?
C22 C23 1.538(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C35 C36 1.519(10) . ?
C35 C34 1.538(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 C32 1.518(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C68 C67 1.375(10) . ?
C68 H68 0.9500 . ?
C71 C72 1.366(10) . ?
C71 H71 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C28 C27 1.511(9) . ?
C28 C29 1.515(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C20 C21 1.533(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C64 C65 1.213(11) 1_645 ?
C57 C58 1.540(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C33 C34 1.508(9) . ?
C33 C32 1.517(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C43 C42 1.514(10) . ?
C43 C44 1.539(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C67 H67 0.9500 . ?
C74 C73 1.422(10) . ?
C74 H74 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C72 H72 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 C60 1.532(11) . ?
C61 C62 1.534(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C38 C37 1.513(10) . ?
C38 C39 1.495(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C45 C44 1.532(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C41 C42 1.500(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C39 C40 1.504(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C73 H73 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C37 C36 1.500(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C75 C76 1.308(19) . ?
C75 C80 1.385(18) . ?
C75 H75 0.9500 . ?
C78 C79 1.31(2) . ?
C78 C77 1.41(2) . ?
C78 H78 0.9500 . ?
C80 C81 1.35(2) . ?
C80 C79 1.49(2) . ?
C79 H79 0.9500 . ?
C77 C76 1.30(2) . ?
C77 H77 0.9500 . ?
C76 H76 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
N1 FE1 N2 84.7(2) . . ?
N1 FE1 O1 94.2(2) . . ?
N2 FE1 O1 178.9(2) . . ?
N1 FE1 O2 179.7(2) . . ?
N2 FE1 O2 95.0(2) . . ?
O1 FE1 O2 86.1(2) . . ?
N1 FE1 N3 90.0(2) . . ?
N2 FE1 N3 91.6(2) . . ?
O1 FE1 N3 88.3(2) . . ?
O2 FE1 N3 89.9(2) . . ?
N1 FE1 N4 92.0(2) . . ?
N2 FE1 N4 91.9(2) . . ?
O1 FE1 N4 88.2(2) . . ?
O2 FE1 N4 88.2(2) . . ?
N3 FE1 N4 176.1(3) . . ?
C64 C65 C66 179.1(10) 1_465 . ?
C7 O8 C41 118.7(6) . . ?
C6 O7 C19 117.1(6) . . ?
C1 O1 FE1 128.6(5) . . ?
C12 O2 FE1 127.6(5) . . ?
C10 N2 C9 121.8(6) . . ?
C10 N2 FE1 124.1(5) . . ?
C9 N2 FE1 114.1(4) . . ?
C3 N1 C4 120.9(6) . . ?
C3 N1 FE1 124.1(5) . . ?
C4 N1 FE1 114.8(4) . . ?
C15 O4 C16 116.7(7) . . ?
C5 C4 N1 128.8(6) . . ?
C5 C4 C9 117.9(7) . . ?
N1 C4 C9 113.3(6) . . ?
O3 C15 O4 120.5(7) . . ?
O3 C15 C2 126.9(8) . . ?
O4 C15 C2 112.6(7) . . ?
C68 N3 C69 116.4(6) . . ?
C68 N3 FE1 124.8(5) . . ?
C69 N3 FE1 118.8(5) . . ?
C17 O6 C18 115.1(7) . . ?
C67 C63 C64 120.9(7) . . ?
C67 C63 C70 118.1(7) . . ?
C64 C63 C70 120.9(8) . . ?
N2 C10 C11 125.1(7) . . ?
N2 C10 H10 117.4 . . ?
C11 C10 H10 117.4 . . ?
C69 C70 C63 118.2(8) . . ?
C69 C70 H70 120.9 . . ?
C63 C70 H70 120.9 . . ?
O1 C1 C2 122.1(7) . . ?
O1 C1 C13 112.7(7) . . ?
C2 C1 C13 125.2(7) . . ?
C74 C66 C71 117.6(7) . . ?
C74 C66 C65 121.2(7) . . ?
C71 C66 C65 121.2(8) . . ?
C52 C51 C50 112.8(6) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C8 C9 N2 127.5(6) . . ?
C8 C9 C4 119.4(7) . . ?
N2 C9 C4 113.1(7) . . ?
C6 C5 C4 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O5 C17 O6 120.8(7) . . ?
O5 C17 C11 123.2(8) . . ?
O6 C17 C11 116.0(7) . . ?
O7 C19 C20 107.2(6) . . ?
O7 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O7 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C10 C11 C12 126.3(6) . . ?
C10 C11 C17 112.2(7) . . ?
C12 C11 C17 121.5(7) . . ?
C51 C50 C49 112.1(7) . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C7 C8 C9 121.3(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C25 C24 C23 113.7(7) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C73 N4 C72 117.3(7) . . ?
C73 N4 FE1 119.5(6) . . ?
C72 N4 FE1 123.1(5) . . ?
C55 C54 C53 114.9(6) . . ?
C55 C54 H54A 108.5 . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C53 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
N3 C69 C70 123.2(7) . . ?
N3 C69 H69 118.4 . . ?
C70 C69 H69 118.4 . . ?
O2 C12 C11 121.7(7) . . ?
O2 C12 C14 112.5(7) . . ?
C11 C12 C14 125.8(6) . . ?
C50 C49 C48 114.0(7) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C52 C53 113.2(6) . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C57 C56 C55 113.9(6) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C47 C48 C49 111.9(6) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C45 C46 C47 111.9(7) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O7 C6 C5 120.3(6) . . ?
O7 C6 C7 120.6(7) . . ?
C5 C6 C7 118.9(7) . . ?
O8 C7 C8 126.7(7) . . ?
O8 C7 C6 113.7(6) . . ?
C8 C7 C6 119.6(7) . . ?
C58 C59 C60 113.6(6) . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
N1 C3 C2 126.0(7) . . ?
N1 C3 H3 117.0 . . ?
C2 C3 H3 117.0 . . ?
C25 C26 C27 113.7(7) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C29 C30 C31 114.1(7) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C21 C22 C23 111.8(7) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C36 C35 C34 113.7(7) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C32 C31 C30 114.0(7) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
C3 C2 C1 124.8(7) . . ?
C3 C2 C15 116.6(7) . . ?
C1 C2 C15 118.5(7) . . ?
C26 C25 C24 114.1(7) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N3 C68 C67 125.6(8) . . ?
N3 C68 H68 117.2 . . ?
C67 C68 H68 117.2 . . ?
C72 C71 C66 120.1(8) . . ?
C72 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C24 C23 C22 114.0(7) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C54 C53 C52 114.3(6) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C27 C28 C29 113.8(7) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C19 C20 C21 112.0(6) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C28 C27 C26 113.9(7) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C65 C64 C63 174.0(10) 1_645 . ?
C56 C57 C58 112.3(6) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C34 C33 C32 114.6(7) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C42 C43 C44 114.6(6) . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C63 C67 C68 118.5(7) . . ?
C63 C67 H67 120.8 . . ?
C68 C67 H67 120.8 . . ?
C66 C74 C73 119.9(7) . . ?
C66 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C31 C32 C33 114.6(7) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C48 C47 C46 114.8(7) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
C71 C72 N4 122.9(7) . . ?
C71 C72 H72 118.5 . . ?
N4 C72 H72 118.5 . . ?
C59 C58 C57 112.6(6) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C61 C62 113.0(7) . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C37 C38 C39 115.2(8) . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C46 C45 C44 115.6(7) . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C54 C55 C56 113.6(6) . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C30 C29 C28 114.3(7) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O8 C41 C42 106.8(6) . . ?
O8 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O8 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C33 C34 C35 113.4(7) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C22 C21 C20 114.7(7) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C59 C60 C61 113.6(6) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C40 C39 C38 113.6(9) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N4 C73 C74 122.2(8) . . ?
N4 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C42 C43 114.0(6) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C45 C44 C43 115.1(6) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C38 C37 C36 115.5(8) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C35 C36 C37 113.6(7) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C76 C75 C80 121.9(16) . . ?
C76 C75 H75 119.0 . . ?
C80 C75 H75 119.0 . . ?
C79 C78 C77 120.6(19) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C81 C80 C75 128.0(19) . . ?
C81 C80 C79 115.6(17) . . ?
C75 C80 C79 116.4(14) . . ?
C78 C79 C80 117.7(17) . . ?
C78 C79 H79 121.1 . . ?
C80 C79 H79 121.1 . . ?
C76 C77 C78 121(2) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C77 C76 C75 122(2) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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
N1 FE1 N2 C10 177.1(6) . . . . ?
O2 FE1 N2 C10 -2.8(5) . . . . ?
N3 FE1 N2 C10 87.3(5) . . . . ?
N4 FE1 N2 C10 -91.1(5) . . . . ?
N1 FE1 N2 C9 -1.0(4) . . . . ?
O2 FE1 N2 C9 179.1(4) . . . . ?
N3 FE1 N2 C9 -90.9(4) . . . . ?
N4 FE1 N2 C9 90.8(4) . . . . ?
N2 FE1 N1 C3 -175.4(5) . . . . ?
O1 FE1 N1 C3 4.6(5) . . . . ?
N3 FE1 N1 C3 -83.7(5) . . . . ?
N4 FE1 N1 C3 92.9(5) . . . . ?
N2 FE1 N1 C4 0.3(4) . . . . ?
O1 FE1 N1 C4 -179.7(4) . . . . ?
N3 FE1 N1 C4 91.9(5) . . . . ?
N4 FE1 N1 C4 -91.4(5) . . . . ?
C3 N1 C4 C5 -3.7(10) . . . . ?
FE1 N1 C4 C5 -179.5(6) . . . . ?
C3 N1 C4 C9 176.3(6) . . . . ?
FE1 N1 C4 C9 0.5(7) . . . . ?
C16 O4 C15 O3 -2.3(10) . . . . ?
C16 O4 C15 C2 179.0(6) . . . . ?
C9 N2 C10 C11 177.9(6) . . . . ?
FE1 N2 C10 C11 0.0(10) . . . . ?
C67 C63 C70 C69 0.5(10) . . . . ?
C64 C63 C70 C69 -177.1(6) . . . . ?
FE1 O1 C1 C2 -1.3(10) . . . . ?
FE1 O1 C1 C13 177.5(5) . . . . ?
C10 N2 C9 C8 1.6(10) . . . . ?
FE1 N2 C9 C8 179.7(6) . . . . ?
C10 N2 C9 C4 -176.6(6) . . . . ?
FE1 N2 C9 C4 1.6(7) . . . . ?
C5 C4 C9 C8 0.4(9) . . . . ?
N1 C4 C9 C8 -179.7(6) . . . . ?
C5 C4 C9 N2 178.7(6) . . . . ?
N1 C4 C9 N2 -1.3(8) . . . . ?
N1 C4 C5 C6 177.7(6) . . . . ?
C9 C4 C5 C6 -2.4(10) . . . . ?
C18 O6 C17 O5 -1.8(13) . . . . ?
C18 O6 C17 C11 177.7(8) . . . . ?
C6 O7 C19 C20 -160.7(6) . . . . ?
N2 C10 C11 C12 4.7(12) . . . . ?
N2 C10 C11 C17 -175.7(6) . . . . ?
O5 C17 C11 C10 -10.0(11) . . . . ?
O6 C17 C11 C10 170.6(7) . . . . ?
O5 C17 C11 C12 169.7(8) . . . . ?
O6 C17 C11 C12 -9.8(11) . . . . ?
C52 C51 C50 C49 -179.5(7) . . . . ?
N2 C9 C8 C7 -176.2(6) . . . . ?
C4 C9 C8 C7 1.9(10) . . . . ?
C68 N3 C69 C70 -1.2(9) . . . . ?
FE1 N3 C69 C70 -179.8(5) . . . . ?
C63 C70 C69 N3 -0.1(10) . . . . ?
FE1 O2 C12 C11 0.9(10) . . . . ?
FE1 O2 C12 C14 -177.5(5) . . . . ?
C10 C11 C12 O2 -5.1(12) . . . . ?
C17 C11 C12 O2 175.3(7) . . . . ?
C10 C11 C12 C14 173.1(8) . . . . ?
C17 C11 C12 C14 -6.5(12) . . . . ?
C51 C50 C49 C48 179.4(7) . . . . ?
C50 C51 C52 C53 -178.3(7) . . . . ?
C50 C49 C48 C47 178.8(7) . . . . ?
C19 O7 C6 C5 -110.3(8) . . . . ?
C19 O7 C6 C7 75.3(8) . . . . ?
C4 C5 C6 O7 -172.4(6) . . . . ?
C4 C5 C6 C7 2.1(11) . . . . ?
C41 O8 C7 C8 10.8(11) . . . . ?
C41 O8 C7 C6 -170.1(6) . . . . ?
C9 C8 C7 O8 176.9(7) . . . . ?
C9 C8 C7 C6 -2.2(10) . . . . ?
O7 C6 C7 O8 -4.5(10) . . . . ?
C5 C6 C7 O8 -179.0(6) . . . . ?
O7 C6 C7 C8 174.7(7) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C4 N1 C3 C2 179.7(6) . . . . ?
FE1 N1 C3 C2 -4.9(10) . . . . ?
C29 C30 C31 C32 179.4(6) . . . . ?
N1 C3 C2 C1 0.8(12) . . . . ?
N1 C3 C2 C15 -178.5(6) . . . . ?
O1 C1 C2 C3 2.5(11) . . . . ?
C13 C1 C2 C3 -176.2(7) . . . . ?
O1 C1 C2 C15 -178.2(6) . . . . ?
C13 C1 C2 C15 3.1(11) . . . . ?
O3 C15 C2 C3 -168.4(7) . . . . ?
O4 C15 C2 C3 10.2(9) . . . . ?
O3 C15 C2 C1 12.3(12) . . . . ?
O4 C15 C2 C1 -169.1(6) . . . . ?
C27 C26 C25 C24 -179.3(6) . . . . ?
C23 C24 C25 C26 -179.6(6) . . . . ?
C69 N3 C68 C67 2.3(10) . . . . ?
FE1 N3 C68 C67 -179.2(5) . . . . ?
C74 C66 C71 C72 -0.4(11) . . . . ?
C65 C66 C71 C72 179.1(7) . . . . ?
C25 C24 C23 C22 -177.1(6) . . . . ?
C21 C22 C23 C24 -177.2(6) . . . . ?
C55 C54 C53 C52 179.7(7) . . . . ?
C51 C52 C53 C54 179.8(7) . . . . ?
O7 C19 C20 C21 -178.9(6) . . . . ?
C29 C28 C27 C26 178.7(7) . . . . ?
C25 C26 C27 C28 -179.9(6) . . . . ?
C55 C56 C57 C58 -179.0(7) . . . . ?
C64 C63 C67 C68 178.0(7) . . . . ?
C70 C63 C67 C68 0.4(10) . . . . ?
N3 C68 C67 C63 -2.0(11) . . . . ?
C71 C66 C74 C73 -0.3(11) . . . . ?
C65 C66 C74 C73 -179.8(7) . . . . ?
C30 C31 C32 C33 177.8(7) . . . . ?
C34 C33 C32 C31 178.0(7) . . . . ?
C49 C48 C47 C46 179.7(7) . . . . ?
C45 C46 C47 C48 -179.4(7) . . . . ?
C66 C71 C72 N4 0.2(11) . . . . ?
C73 N4 C72 C71 0.7(10) . . . . ?
FE1 N4 C72 C71 -178.4(5) . . . . ?
C60 C59 C58 C57 179.4(7) . . . . ?
C56 C57 C58 C59 179.1(7) . . . . ?
C47 C46 C45 C44 -179.5(7) . . . . ?
C53 C54 C55 C56 -179.7(7) . . . . ?
C57 C56 C55 C54 -179.1(7) . . . . ?
C31 C30 C29 C28 175.8(6) . . . . ?
C27 C28 C29 C30 -179.6(6) . . . . ?
C7 O8 C41 C42 -177.4(6) . . . . ?
C32 C33 C34 C35 180.0(7) . . . . ?
C36 C35 C34 C33 174.2(7) . . . . ?
C23 C22 C21 C20 -179.5(6) . . . . ?
C19 C20 C21 C22 76.4(8) . . . . ?
C58 C59 C60 C61 -179.1(7) . . . . ?
C62 C61 C60 C59 -178.8(7) . . . . ?
C37 C38 C39 C40 175.4(8) . . . . ?
C72 N4 C73 C74 -1.5(10) . . . . ?
FE1 N4 C73 C74 177.7(6) . . . . ?
C66 C74 C73 N4 1.3(12) . . . . ?
O8 C41 C42 C43 -55.2(9) . . . . ?
C44 C43 C42 C41 -173.9(7) . . . . ?
C46 C45 C44 C43 -63.4(10) . . . . ?
C42 C43 C44 C45 -167.8(7) . . . . ?
C39 C38 C37 C36 -175.4(7) . . . . ?
C34 C35 C36 C37 179.9(7) . . . . ?
C38 C37 C36 C35 176.5(7) . . . . ?
C76 C75 C80 C81 -177.7(15) . . . . ?
C76 C75 C80 C79 4.8(18) . . . . ?
C77 C78 C79 C80 0(3) . . . . ?
C81 C80 C79 C78 179.5(16) . . . . ?
C75 C80 C79 C78 -3(2) . . . . ?
C79 C78 C77 C76 0(3) . . . . ?
C78 C77 C76 C75 2(3) . . . . ?
C80 C75 C76 C77 -4(2) . . . . ?

_refine_diff_density_max         2.177
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.212



_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
