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

 
data_kd016
_publ_requested_journal          ?
_publ_contact_author_name        'Birgit Weber'
_publ_contact_author_address     
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
;
_publ_contact_author_email       weber@uni-bayreuth.de
loop_
_publ_author_name
_publ_author_address
'Weihermüller; Johannes'
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
;
'Schlamp, Stephan'
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
;
'Weber, Birgit'
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
; 

# 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
;
# end Validation Reply Form


_audit_author_name               'Weihermüller, J.' 
_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



