# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2002643'
loop_
_audit_author_name
_audit_author_address
'Anssi Peuronen'
;University of Turku
Finland
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: These voids could be large enough for solvent inclusion. However, no residual electron density was found within these voids.
;
# Added during the CSD deposition process: Friday 08 May 2020 09:10 AM
# end Validation Reply Form

_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H90 Fe N4 O4'
_chemical_formula_sum            'C68 H90 Fe N4 O4'
_chemical_formula_weight         1083.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0168(4)
_cell_length_b                   15.4772(6)
_cell_length_c                   16.4464(4)
_cell_angle_alpha                94.107(2)
_cell_angle_beta                 107.195(2)
_cell_angle_gamma                115.663(3)
_cell_volume                     3201.69(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9970
_cell_measurement_theta_min      2.8640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 3 0 0.0321
6 1 -10 0.0993
9 -3 0 0.0477
-9 7 4 0.0610
3 7 0 0.0227
0 -9 -1 0.0295
8 -7 -6 0.0760
1 -9 1 0.0297
0 8 -7 0.0776
0 -8 7 0.0720
-7 5 9 0.0875
-5 10 0 0.0347
-6 -1 10 0.0919

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.0093 3.0141 0.0166 0.0488 0.3090 0.9330
6.0008 0.9952 -10.0080 0.2127 0.7479 -0.6723
9.0093 -3.0141 -0.0166 -0.0488 -0.3090 -0.9330
-8.9972 7.0083 4.0081 0.5227 -0.1591 0.8357
3.0185 6.9892 -0.0167 0.8637 -0.2362 -0.4916
-0.0184 -8.9925 -0.9867 -0.9985 0.2502 0.2049
7.9933 -7.0051 -6.0043 -0.5709 0.3998 -0.7210
0.9855 -8.9957 1.0095 -0.9503 0.0095 0.0903
0.0076 7.9987 -7.0061 0.8207 0.5696 -0.1684
-0.0076 -7.9987 7.0061 -0.8207 -0.5696 0.1684
-6.9921 5.0028 9.0026 0.4076 -0.7075 0.6498
-4.9892 10.0015 -0.0024 0.9438 0.0330 0.3302
-6.0008 -0.9952 10.0080 -0.2127 -0.7479 0.6723

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25813
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.684
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  31.00   1.00   10.00    --  -41.65  57.00  90.00   98
  2  ω   -110.00 -18.00   1.00   10.00    --  -41.65 -57.00 -60.00   92
  3  ω     25.00  98.00   1.00   10.00    --   41.65-125.00 -90.00   73
  4  ω      7.00 116.00   1.00   10.00    --   41.65  19.00-120.00  109
  5  ω     37.00 115.00   1.00   30.00    --  112.00-111.00 150.00   78
  6  ω     30.00 109.00   1.00   30.00    --  112.00 -94.00-180.00   79
  7  ω     86.00 178.00   1.00   30.00    --  112.00  30.00 -30.00   92
  8  ω     54.00 116.00   1.00   30.00    --  112.00-111.00 -60.00   62
  9  ω     45.00 141.00   1.00   30.00    --  112.00 -61.00 -90.00   96
 10  ω    116.00 168.00   1.00   30.00    --  112.00 111.00 -90.00   52
 11  ω    100.00 177.00   1.00   30.00    --  112.00 111.00-150.00   77
 12  ω     87.00 114.00   1.00   30.00    --  112.00  30.00 -90.00   27
 13  ω     47.00  73.00   1.00   30.00    --  112.00-111.00   0.00   26
 14  ω     83.00 113.00   1.00   30.00    --  112.00-111.00   0.00   30
 15  ω     85.00 178.00   1.00   30.00    --  112.00  30.00  30.00   93
 16  ω     39.00 136.00   1.00   30.00    --  112.00 -45.00 150.00   97
 17  ω    133.00 177.00   1.00   30.00    --  112.00  30.00 -90.00   44
 18  ω     38.00 121.00   1.00   30.00    --  112.00-123.00  99.62   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314086000
_diffrn_orient_matrix_UB_12      0.1100334000
_diffrn_orient_matrix_UB_13      0.0085207000
_diffrn_orient_matrix_UB_21      -0.0400794000
_diffrn_orient_matrix_UB_22      -0.0167213000
_diffrn_orient_matrix_UB_23      -0.1004278000
_diffrn_orient_matrix_UB_31      -0.1110470000
_diffrn_orient_matrix_UB_32      -0.0223826000
_diffrn_orient_matrix_UB_33      -0.0016344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11459
_reflns_number_total             13175
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.5675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4A), C5(H5), C10(H10), C12(H12), C16(H16), C18(H18),
 C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C46(H46), C50(H50), C52(H52)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57981(2) 0.50564(2) 0.27175(2) 0.02433(7) Uani 1 1 d . . . . .
O1 O 0.71928(8) 0.60535(9) 0.27992(7) 0.0304(2) Uani 1 1 d . . . . .
O2 O 0.47495(9) 0.26392(9) 0.31210(8) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.64670(9) 0.43010(9) 0.32710(7) 0.0310(2) Uani 1 1 d . . . . .
O4 O 0.65139(9) 0.74452(9) 0.24379(8) 0.0329(2) Uani 1 1 d . . . . .
N1 N 0.61011(10) 0.59047(10) 0.37498(8) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.44891(10) 0.42723(10) 0.29354(9) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.55037(10) 0.42134(10) 0.16865(9) 0.0264(3) Uani 1 1 d . . . . .
N4 N 0.49613(10) 0.55123(10) 0.18829(9) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.52759(12) 0.57336(12) 0.40041(10) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.52029(13) 0.63524(13) 0.46344(11) 0.0313(3) Uani 1 1 d . . . . .
H2A H 0.577203 0.697331 0.492729 0.038 Uiso 1 1 calc R . . . .
C3 C 0.42907(14) 0.60277(14) 0.48062(11) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.424396 0.643515 0.521725 0.043 Uiso 1 1 calc R . . . .
C4 C 0.34111(14) 0.50816(14) 0.43716(12) 0.0357(4) Uani 1 1 d . . . . .
H4A H 0.281360 0.486920 0.452378 0.043 Uiso 1 1 calc R . . . .
C5 C 0.34264(13) 0.44821(13) 0.37389(11) 0.0314(3) Uani 1 1 d . . . . .
H5 H 0.283635 0.387224 0.344874 0.038 Uiso 1 1 calc R . . . .
C6 C 0.43552(12) 0.47929(12) 0.35200(10) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.71608(12) 0.66068(12) 0.41496(10) 0.0270(3) Uani 1 1 d . . . . .
C8 C 0.77407(12) 0.66250(12) 0.35996(10) 0.0274(3) Uani 1 1 d . . . . .
C9 C 0.88516(12) 0.72755(12) 0.39120(10) 0.0295(3) Uani 1 1 d . . . . .
C10 C 0.93017(12) 0.78724(12) 0.47460(11) 0.0304(3) Uani 1 1 d . . . . .
H10 H 1.002551 0.830756 0.495585 0.036 Uiso 1 1 calc R . . . .
C11 C 0.87366(13) 0.78658(12) 0.53006(10) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.76666(12) 0.72173(12) 0.49953(10) 0.0274(3) Uani 1 1 d . . . . .
H12 H 0.727770 0.718361 0.535056 0.033 Uiso 1 1 calc R . . . .
C13 C 0.36689(12) 0.33304(12) 0.24074(11) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.38545(12) 0.25269(12) 0.24926(11) 0.0294(3) Uani 1 1 d . . . . .
C15 C 0.31154(13) 0.15915(13) 0.19437(11) 0.0324(3) Uani 1 1 d . . . . .
C16 C 0.21919(13) 0.15072(13) 0.13394(11) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.168860 0.089007 0.097771 0.040 Uiso 1 1 calc R . . . .
C17 C 0.19754(13) 0.22927(13) 0.12436(11) 0.0320(3) Uani 1 1 d . . . . .
C18 C 0.27316(12) 0.32085(12) 0.17853(11) 0.0303(3) Uani 1 1 d . . . . .
H18 H 0.261444 0.374840 0.173446 0.036 Uiso 1 1 calc R . . . .
C19 C 0.94954(13) 0.73187(14) 0.33307(11) 0.0343(4) Uani 1 1 d . . . . .
C20 C 0.90714(14) 0.76349(16) 0.25028(12) 0.0426(4) Uani 1 1 d . . . . .
H20A H 0.835282 0.714552 0.216934 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.950194 0.770252 0.215620 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.909414 0.825460 0.266451 0.064 Uiso 1 1 calc GR . . . .
C21 C 1.06758(13) 0.80690(15) 0.37937(12) 0.0395(4) Uani 1 1 d . . . . .
H21A H 1.075105 0.871678 0.392677 0.059 Uiso 1 1 calc GR . . . .
H21B H 1.105428 0.805686 0.341760 0.059 Uiso 1 1 calc GR . . . .
H21C H 1.095912 0.790198 0.432597 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.94159(15) 0.63052(16) 0.30700(14) 0.0436(4) Uani 1 1 d . . . . .
H22A H 0.974900 0.613743 0.358201 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.976588 0.632990 0.266238 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.868323 0.581630 0.280290 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.93178(13) 0.85753(13) 0.62036(11) 0.0345(4) Uani 1 1 d . . . . .
C24 C 0.9903(2) 0.96306(17) 0.60981(16) 0.0651(7) Uani 1 1 d . . . . .
H24A H 1.043442 0.968269 0.586419 0.098 Uiso 1 1 calc GR . . . .
H24B H 1.023425 1.008375 0.665799 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.940628 0.978529 0.570626 0.098 Uiso 1 1 calc GR . . . .
C25 C 0.85692(15) 0.85846(16) 0.66534(13) 0.0459(5) Uani 1 1 d . . . . .
H25A H 0.804474 0.871832 0.627398 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.896489 0.908694 0.718709 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.822567 0.795451 0.678298 0.069 Uiso 1 1 calc GR . . . .
C26 C 1.0108(2) 0.8314(2) 0.67831(15) 0.0689(8) Uani 1 1 d . . . . .
H26A H 0.973813 0.767191 0.688277 0.103 Uiso 1 1 calc GR . . . .
H26B H 1.050400 0.879093 0.733244 0.103 Uiso 1 1 calc GR . . . .
H26C H 1.058457 0.831241 0.650230 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.33495(14) 0.07185(13) 0.19952(13) 0.0381(4) Uani 1 1 d . . . . .
C28 C 0.43540(16) 0.09604(15) 0.17850(14) 0.0461(5) Uani 1 1 d . . . . .
H28A H 0.425694 0.110909 0.121853 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.448106 0.040358 0.178681 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.495001 0.151932 0.221862 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.34889(17) 0.04926(15) 0.29085(14) 0.0473(5) Uani 1 1 d . . . . .
H29A H 0.407506 0.105776 0.334242 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.362451 -0.005896 0.292605 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.285393 0.033816 0.302583 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.24469(17) -0.02151(15) 0.13173(16) 0.0502(5) Uani 1 1 d . . . . .
H30A H 0.180728 -0.040155 0.143515 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.262718 -0.073912 0.134970 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.234089 -0.008967 0.074221 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.09263(13) 0.21159(13) 0.05571(12) 0.0352(4) Uani 1 1 d . . . . .
C32 C 0.08204(16) 0.16523(17) -0.03471(13) 0.0469(5) Uani 1 1 d . . . . .
H32A H 0.140620 0.208706 -0.049428 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.016835 0.154716 -0.077726 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.082054 0.103320 -0.033492 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.00048(14) 0.14210(16) 0.08031(14) 0.0443(4) Uani 1 1 d . . . . .
H33A H 0.001581 0.080706 0.082129 0.066 Uiso 1 1 calc GR . . . .
H33B H -0.065350 0.130465 0.037480 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.007355 0.171525 0.136743 0.066 Uiso 1 1 calc GR . . . .
C34 C 0.08671(15) 0.30728(15) 0.05030(16) 0.0494(5) Uani 1 1 d . . . . .
H34A H 0.088400 0.335196 0.105127 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.021983 0.293653 0.004630 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.146046 0.353075 0.037746 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.47398(12) 0.41456(12) 0.09647(10) 0.0273(3) Uani 1 1 d . . . . .
C36 C 0.41964(13) 0.34274(13) 0.01621(11) 0.0312(3) Uani 1 1 d . . . . .
H36 H 0.434388 0.290807 0.009079 0.037 Uiso 1 1 calc R . . . .
C37 C 0.34557(13) 0.35023(14) -0.05054(11) 0.0342(4) Uani 1 1 d . . . . .
H37 H 0.309536 0.302711 -0.102924 0.041 Uiso 1 1 calc R . . . .
C38 C 0.32268(13) 0.42975(14) -0.04112(11) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.275395 0.435706 -0.088771 0.041 Uiso 1 1 calc R . . . .
C39 C 0.36874(13) 0.49733(13) 0.03642(11) 0.0313(3) Uani 1 1 d . . . . .
H39 H 0.351044 0.547483 0.042110 0.038 Uiso 1 1 calc R . . . .
C40 C 0.44438(12) 0.49055(12) 0.10885(10) 0.0269(3) Uani 1 1 d . . . . .
C41 C 0.61166(12) 0.37354(12) 0.17889(11) 0.0285(3) Uani 1 1 d . . . . .
C42 C 0.66728(12) 0.38471(12) 0.26865(11) 0.0295(3) Uani 1 1 d . . . . .
C43 C 0.73645(13) 0.34333(13) 0.29164(11) 0.0332(3) Uani 1 1 d . . . . .
C44 C 0.74447(14) 0.29307(14) 0.22301(12) 0.0367(4) Uani 1 1 d . . . . .
H44 H 0.788788 0.264742 0.237113 0.044 Uiso 1 1 calc R . . . .
C45 C 0.69037(14) 0.28178(14) 0.13347(12) 0.0353(4) Uani 1 1 d . . . . .
C46 C 0.62489(13) 0.32402(13) 0.11215(11) 0.0309(3) Uani 1 1 d . . . . .
H46 H 0.589649 0.319721 0.053825 0.037 Uiso 1 1 calc R . . . .
C47 C 0.47097(12) 0.62564(12) 0.21263(10) 0.0277(3) Uani 1 1 d . . . . .
C48 C 0.55333(12) 0.72247(12) 0.24436(11) 0.0291(3) Uani 1 1 d . . . . .
C49 C 0.53565(13) 0.79801(13) 0.27616(12) 0.0334(3) Uani 1 1 d . . . . .
C50 C 0.43299(14) 0.77162(13) 0.27245(12) 0.0347(4) Uani 1 1 d . . . . .
H50 H 0.419933 0.820988 0.292684 0.042 Uiso 1 1 calc R . . . .
C51 C 0.34854(13) 0.67589(13) 0.24034(11) 0.0312(3) Uani 1 1 d . . . . .
C52 C 0.36923(12) 0.60286(12) 0.21061(11) 0.0289(3) Uani 1 1 d . . . . .
H52 H 0.314934 0.538117 0.189116 0.035 Uiso 1 1 calc R . . . .
C53 C 0.79318(15) 0.34691(15) 0.38761(12) 0.0390(4) Uani 1 1 d . . . . .
C54 C 0.71110(18) 0.27562(18) 0.42096(14) 0.0495(5) Uani 1 1 d . . . . .
H54A H 0.660055 0.297384 0.420494 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.746076 0.273981 0.479578 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.675725 0.210818 0.383708 0.074 Uiso 1 1 calc GR . . . .
C55 C 0.87761(18) 0.3142(2) 0.39660(14) 0.0536(6) Uani 1 1 d . . . . .
H55A H 0.844173 0.246270 0.366813 0.080 Uiso 1 1 calc GR . . . .
H55B H 0.914910 0.321992 0.457407 0.080 Uiso 1 1 calc GR . . . .
H55C H 0.926709 0.353897 0.371216 0.080 Uiso 1 1 calc GR . . . .
C56 C 0.84784(18) 0.45025(18) 0.44639(14) 0.0544(6) Uani 1 1 d . . . . .
H56A H 0.903630 0.494042 0.428948 0.082 Uiso 1 1 calc GR . . . .
H56B H 0.877136 0.448065 0.506106 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.797060 0.473530 0.440996 0.082 Uiso 1 1 calc GR . . . .
C57 C 0.70565(18) 0.22393(17) 0.06388(13) 0.0444(5) Uani 1 1 d . . . . .
C58 C 0.6774(3) 0.1202(2) 0.07935(17) 0.0714(8) Uani 1 1 d . . . . .
H58A H 0.725371 0.124857 0.135214 0.107 Uiso 1 1 calc GR . . . .
H58B H 0.683150 0.082378 0.034121 0.107 Uiso 1 1 calc GR . . . .
H58C H 0.606124 0.088342 0.078400 0.107 Uiso 1 1 calc GR . . . .
C59 C 0.63488(19) 0.21315(18) -0.02879(13) 0.0509(5) Uani 1 1 d . . . . .
H59A H 0.561965 0.180605 -0.033876 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.645343 0.174860 -0.070012 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.652829 0.277193 -0.040730 0.076 Uiso 1 1 calc GR . . . .
C60 C 0.8215(2) 0.2773(2) 0.07084(17) 0.0671(7) Uani 1 1 d . . . . .
H60A H 0.838696 0.341844 0.060507 0.101 Uiso 1 1 calc GR . . . .
H60B H 0.831536 0.240485 0.028046 0.101 Uiso 1 1 calc GR . . . .
H60C H 0.866851 0.282852 0.128318 0.101 Uiso 1 1 calc GR . . . .
C61 C 0.62628(15) 0.90428(14) 0.31492(14) 0.0436(4) Uani 1 1 d . . . . .
C62 C 0.58896(19) 0.97275(16) 0.3486(2) 0.0678(8) Uani 1 1 d . . . . .
H62A H 0.535305 0.974992 0.300813 0.102 Uiso 1 1 calc GR . . . .
H62B H 0.647965 1.037827 0.373885 0.102 Uiso 1 1 calc GR . . . .
H62C H 0.560286 0.948252 0.392123 0.102 Uiso 1 1 calc GR . . . .
C63 C 0.71431(16) 0.90663(15) 0.39404(14) 0.0465(5) Uani 1 1 d . . . . .
H63A H 0.685449 0.881206 0.437234 0.070 Uiso 1 1 calc GR . . . .
H63B H 0.770091 0.973282 0.418859 0.070 Uiso 1 1 calc GR . . . .
H63C H 0.742191 0.866859 0.375299 0.070 Uiso 1 1 calc GR . . . .
C64 C 0.67076(19) 0.94466(17) 0.24482(18) 0.0610(6) Uani 1 1 d . . . . .
H64A H 0.696007 0.903522 0.223966 0.092 Uiso 1 1 calc GR . . . .
H64B H 0.728209 1.010570 0.269734 0.092 Uiso 1 1 calc GR . . . .
H64C H 0.615828 0.945121 0.196980 0.092 Uiso 1 1 calc GR . . . .
C65 C 0.23868(14) 0.65447(14) 0.24101(12) 0.0358(4) Uani 1 1 d . . . . .
C66 C 0.24764(17) 0.68437(19) 0.33536(14) 0.0498(5) Uani 1 1 d . . . . .
H66A H 0.273326 0.647401 0.370785 0.075 Uiso 1 1 calc GR . . . .
H66B H 0.179144 0.670906 0.335896 0.075 Uiso 1 1 calc GR . . . .
H66C H 0.296057 0.753475 0.358348 0.075 Uiso 1 1 calc GR . . . .
C67 C 0.19815(16) 0.71424(17) 0.18534(15) 0.0462(5) Uani 1 1 d . . . . .
H67A H 0.247180 0.783205 0.208466 0.069 Uiso 1 1 calc GR . . . .
H67B H 0.130055 0.701379 0.186529 0.069 Uiso 1 1 calc GR . . . .
H67C H 0.191790 0.695624 0.126127 0.069 Uiso 1 1 calc GR . . . .
C68 C 0.15751(15) 0.54554(16) 0.20527(17) 0.0519(5) Uani 1 1 d . . . . .
H68A H 0.148840 0.525702 0.145584 0.078 Uiso 1 1 calc GR . . . .
H68B H 0.090781 0.535267 0.208063 0.078 Uiso 1 1 calc GR . . . .
H68C H 0.181826 0.507116 0.239694 0.078 Uiso 1 1 calc GR . . . .
H2 H 0.527(2) 0.3258(19) 0.3256(17) 0.053(7) Uiso 1 1 d . . . . .
H4 H 0.658(2) 0.692(2) 0.2391(18) 0.059(8) Uiso 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 O1 1.9470(12) . ?
Fe1 O3 1.9579(11) . ?
Fe1 N1 1.8760(13) . ?
Fe1 N2 1.9692(14) . ?
Fe1 N3 1.8744(13) . ?
Fe1 N4 1.9616(13) . ?
O1 C8 1.3247(19) . ?
O2 C14 1.3620(19) . ?
O2 H2 0.89(3) . ?
O3 C42 1.3342(19) . ?
O4 C48 1.363(2) . ?
O4 H4 0.86(3) . ?
N1 C1 1.349(2) . ?
N1 C7 1.388(2) . ?
N2 C6 1.326(2) . ?
N2 C13 1.424(2) . ?
N3 C35 1.345(2) . ?
N3 C41 1.392(2) . ?
N4 C40 1.336(2) . ?
N4 C47 1.4247(19) . ?
C1 C2 1.421(2) . ?
C1 C6 1.451(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.365(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.356(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.431(2) . ?
C7 C8 1.423(2) . ?
C7 C12 1.403(2) . ?
C8 C9 1.423(2) . ?
C9 C10 1.386(2) . ?
C9 C19 1.534(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(2) . ?
C11 C12 1.377(2) . ?
C11 C23 1.531(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.404(2) . ?
C15 C16 1.392(2) . ?
C15 C27 1.538(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(2) . ?
C17 C18 1.385(2) . ?
C17 C31 1.537(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.534(3) . ?
C19 C21 1.537(2) . ?
C19 C22 1.539(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.536(3) . ?
C23 C25 1.522(2) . ?
C23 C26 1.511(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.540(3) . ?
C27 C29 1.541(3) . ?
C27 C30 1.532(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.536(3) . ?
C31 C33 1.529(3) . ?
C31 C34 1.529(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.418(2) . ?
C35 C40 1.447(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.424(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.429(2) . ?
C41 C42 1.420(2) . ?
C41 C46 1.404(2) . ?
C42 C43 1.418(2) . ?
C43 C44 1.389(2) . ?
C43 C53 1.540(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.411(3) . ?
C45 C46 1.380(2) . ?
C45 C57 1.533(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(2) . ?
C47 C52 1.401(2) . ?
C48 C49 1.405(2) . ?
C49 C50 1.394(2) . ?
C49 C61 1.537(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(2) . ?
C51 C52 1.389(2) . ?
C51 C65 1.539(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.532(3) . ?
C53 C55 1.530(2) . ?
C53 C56 1.529(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.535(3) . ?
C57 C59 1.527(3) . ?
C57 C60 1.531(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.536(3) . ?
C61 C63 1.542(3) . ?
C61 C64 1.537(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.536(3) . ?
C65 C67 1.531(2) . ?
C65 C68 1.526(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

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 Fe1 O3 88.22(5) . . ?
O1 Fe1 N2 164.75(5) . . ?
O1 Fe1 N4 97.26(5) . . ?
O3 Fe1 N2 92.45(5) . . ?
O3 Fe1 N4 164.17(5) . . ?
N1 Fe1 O1 83.04(5) . . ?
N1 Fe1 O3 96.93(5) . . ?
N1 Fe1 N2 81.76(6) . . ?
N1 Fe1 N4 98.47(6) . . ?
N3 Fe1 O1 96.62(5) . . ?
N3 Fe1 O3 83.00(5) . . ?
N3 Fe1 N1 179.66(6) . . ?
N3 Fe1 N2 98.58(6) . . ?
N3 Fe1 N4 81.62(6) . . ?
N4 Fe1 N2 86.14(6) . . ?
C8 O1 Fe1 110.69(10) . . ?
C14 O2 H2 110.7(16) . . ?
C42 O3 Fe1 109.83(10) . . ?
C48 O4 H4 110.6(18) . . ?
C1 N1 Fe1 116.12(10) . . ?
C1 N1 C7 129.67(14) . . ?
C7 N1 Fe1 114.19(10) . . ?
C6 N2 Fe1 112.17(11) . . ?
C6 N2 C13 122.35(13) . . ?
C13 N2 Fe1 124.26(11) . . ?
C35 N3 Fe1 116.75(10) . . ?
C35 N3 C41 129.27(14) . . ?
C41 N3 Fe1 113.98(10) . . ?
C40 N4 Fe1 112.59(10) . . ?
C40 N4 C47 121.56(13) . . ?
C47 N4 Fe1 124.14(10) . . ?
N1 C1 C2 128.82(15) . . ?
N1 C1 C6 112.03(14) . . ?
C2 C1 C6 119.11(14) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.44(16) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.48(16) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 C3 121.21(16) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.64(16) . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C1 115.00(14) . . ?
N2 C6 C5 125.97(15) . . ?
C5 C6 C1 118.92(15) . . ?
N1 C7 C8 111.30(13) . . ?
N1 C7 C12 127.53(15) . . ?
C12 C7 C8 121.11(14) . . ?
O1 C8 C7 117.04(14) . . ?
O1 C8 C9 123.49(14) . . ?
C9 C8 C7 119.40(14) . . ?
C8 C9 C19 120.57(14) . . ?
C10 C9 C8 116.78(15) . . ?
C10 C9 C19 122.64(14) . . ?
C9 C10 H10 117.7 . . ?
C9 C10 C11 124.56(15) . . ?
C11 C10 H10 117.7 . . ?
C10 C11 C23 119.79(14) . . ?
C12 C11 C10 117.92(15) . . ?
C12 C11 C23 122.28(15) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.21(15) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N2 117.60(14) . . ?
C14 C13 C18 120.26(15) . . ?
C18 C13 N2 122.03(15) . . ?
O2 C14 C13 120.19(15) . . ?
O2 C14 C15 119.24(15) . . ?
C13 C14 C15 120.56(15) . . ?
C14 C15 C27 120.72(15) . . ?
C16 C15 C14 116.94(15) . . ?
C16 C15 C27 122.30(15) . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 123.97(16) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C31 119.66(15) . . ?
C18 C17 C16 117.48(15) . . ?
C18 C17 C31 122.86(15) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.76(15) . . ?
C17 C18 H18 119.6 . . ?
C9 C19 C21 112.04(14) . . ?
C9 C19 C22 110.67(15) . . ?
C20 C19 C9 109.41(14) . . ?
C20 C19 C21 107.51(16) . . ?
C20 C19 C22 109.33(16) . . ?
C21 C19 C22 107.79(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 109.03(15) . . ?
C25 C23 C11 112.88(14) . . ?
C25 C23 C24 105.87(18) . . ?
C26 C23 C11 110.15(16) . . ?
C26 C23 C24 109.4(2) . . ?
C26 C23 C25 109.35(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C28 109.29(16) . . ?
C15 C27 C29 110.63(15) . . ?
C28 C27 C29 110.65(16) . . ?
C30 C27 C15 111.38(15) . . ?
C30 C27 C28 106.83(17) . . ?
C30 C27 C29 107.99(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C17 109.41(15) . . ?
C33 C31 C17 109.06(15) . . ?
C33 C31 C32 109.83(16) . . ?
C34 C31 C17 112.04(15) . . ?
C34 C31 C32 108.15(17) . . ?
C34 C31 C33 108.32(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 128.68(15) . . ?
N3 C35 C40 111.82(14) . . ?
C36 C35 C40 119.43(14) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.66(16) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.96(16) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.28(15) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.54(16) . . ?
C40 C39 H39 120.2 . . ?
N4 C40 C35 114.81(14) . . ?
N4 C40 C39 126.35(15) . . ?
C39 C40 C35 118.77(14) . . ?
N3 C41 C42 111.39(14) . . ?
N3 C41 C46 126.90(15) . . ?
C46 C41 C42 121.63(14) . . ?
O3 C42 C41 117.09(14) . . ?
O3 C42 C43 123.52(15) . . ?
C43 C42 C41 119.30(15) . . ?
C42 C43 C53 121.73(15) . . ?
C44 C43 C42 116.61(15) . . ?
C44 C43 C53 121.50(15) . . ?
C43 C44 H44 117.6 . . ?
C43 C44 C45 124.87(16) . . ?
C45 C44 H44 117.6 . . ?
C44 C45 C57 119.75(15) . . ?
C46 C45 C44 117.83(15) . . ?
C46 C45 C57 122.42(16) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.73(16) . . ?
C45 C46 H46 120.1 . . ?
C48 C47 N4 117.61(14) . . ?
C48 C47 C52 120.43(15) . . ?
C52 C47 N4 121.82(15) . . ?
O4 C48 C47 120.08(15) . . ?
O4 C48 C49 119.51(15) . . ?
C47 C48 C49 120.41(15) . . ?
C48 C49 C61 121.23(16) . . ?
C50 C49 C48 116.94(16) . . ?
C50 C49 C61 121.82(16) . . ?
C49 C50 H50 117.9 . . ?
C49 C50 C51 124.21(16) . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C65 119.95(15) . . ?
C52 C51 C50 117.29(15) . . ?
C52 C51 C65 122.75(16) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.71(15) . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C43 108.56(15) . . ?
C55 C53 C43 111.64(15) . . ?
C55 C53 C54 107.58(17) . . ?
C56 C53 C43 112.28(16) . . ?
C56 C53 C54 109.14(18) . . ?
C56 C53 C55 107.51(17) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C45 C57 C58 109.07(17) . . ?
C59 C57 C45 112.25(15) . . ?
C59 C57 C58 107.9(2) . . ?
C59 C57 C60 108.55(18) . . ?
C60 C57 C45 109.34(19) . . ?
C60 C57 C58 109.7(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 C63 109.68(16) . . ?
C49 C61 C64 109.88(18) . . ?
C62 C61 C49 111.82(17) . . ?
C62 C61 C63 106.71(19) . . ?
C62 C61 C64 108.3(2) . . ?
C64 C61 C63 110.37(18) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C51 109.37(15) . . ?
C67 C65 C51 109.69(15) . . ?
C67 C65 C66 108.94(16) . . ?
C68 C65 C51 112.23(15) . . ?
C68 C65 C66 108.00(18) . . ?
C68 C65 C67 108.55(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O3 0.89(3) 1.82(3) 2.6674(18) 159(2) . yes
O4 H4 O1 0.86(3) 1.98(3) 2.7856(18) 155(3) . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_2_95K
_database_code_depnum_ccdc_archive 'CCDC 2062703'
loop_
_audit_author_name
_audit_author_address
'Anssi Peuronen'
;University of Turku
Finland
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H86 Fe N4 O4'
_chemical_formula_sum            'C68 H86 Fe N4 O4'
_chemical_formula_weight         1079.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H86FeN4O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.0889(5)
_cell_length_b                   26.8096(3)
_cell_length_c                   28.7832(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7035(12)
_cell_angle_gamma                90
_cell_volume                     25359.0(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13344
_cell_measurement_temperature    95.00(10)
_cell_measurement_theta_max      76.1350
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 -1 -8 0.1597
18 0 8 0.1764
1 17 -1 0.0280
-1 -17 1 0.0280
16 0 -14 0.0480
-16 -1 14 0.0215

_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18.0001 -1.0000 -8.0001 -0.2035 -0.9516 0.1974
18.0001 0.0000 8.0001 0.2104 0.9584 -0.1408
0.9999 17.0001 -0.9999 -0.0496 -0.1177 -0.9709
-0.9999 -17.0001 0.9999 0.0496 0.1177 0.9709
16.0000 0.0000 -13.9998 0.9908 0.0464 -0.1263
-16.0000 -1.0000 13.9998 -0.9839 -0.0396 0.1830

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            102261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      95.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  70.00   1.00    5.00    --   41.65 -57.00-150.00  100
  2  ω     54.00  89.00   1.00    5.00    --   41.65-125.00-180.00   35
  3  ω     17.00 113.00   1.00    5.00    --   41.65  37.00-180.00   96
  4  ω     32.00 109.00   1.00   35.00    --  112.00 -94.00  60.00   77
  5  ω     91.00 178.00   1.00   35.00    --  112.00  30.00 150.00   87
  6  ω     30.00  89.00   1.00   35.00    --  112.00 -94.00 120.00   59
  7  ω     29.00 109.00   1.00   35.00    --  112.00 -94.00   0.00   80
  8  ω     37.00 139.00   1.00   35.00    --  112.00 -30.00 150.00  102
  9  ω    102.00 132.00   1.00   35.00    --  112.00 -61.00 150.00   30
 10  ω     48.00  87.00   1.00   35.00    --  112.00 -61.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286085000
_diffrn_orient_matrix_UB_12      -0.0068408000
_diffrn_orient_matrix_UB_13      -0.0380742000
_diffrn_orient_matrix_UB_21      0.0362873000
_diffrn_orient_matrix_UB_22      -0.0068152000
_diffrn_orient_matrix_UB_23      0.0381541000
_diffrn_orient_matrix_UB_31      -0.0078457000
_diffrn_orient_matrix_UB_32      -0.0566456000
_diffrn_orient_matrix_UB_33      0.0000581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29793
_reflns_number_total             47984
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2904
_refine_ls_number_reflns         47984
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67I-C65C \\sim C67J-C65C \\sim C68I-C65C \\sim C65C-C68J \\sim C66I-C65C
\\sim C66J-C65C
 with sigma of 0.02
 C31B-C34H \\sim C31B-C32G \\sim C31B-C32H \\sim C31B-C33G \\sim C31B-C33H
\\sim C31B-C34G
 with sigma of 0.02
 C31A-C33E \\sim C31A-C33F \\sim C31A-C32E \\sim C31A-C32F
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33E) = Uanis(C33F) = Uanis(C32E) = Uanis(C32F)
Uanis(C66I) = Uanis(C66J) = Uanis(C67I) = Uanis(C67J) = Uanis(C68I) =
Uanis(C68J)
4. Others
 Sof(C32H)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33H)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34H)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C32G)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33G)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34G)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C32E)=Sof(H32J)=Sof(H32K)=Sof(H32L)=Sof(C33E)=Sof(H33J)=Sof(H33K)=
 Sof(H33L)=1-FVAR(2)
 Sof(C32F)=Sof(H32M)=Sof(H32N)=Sof(H32O)=Sof(C33F)=Sof(H33M)=Sof(H33N)=
 Sof(H33O)=FVAR(2)
 Sof(C68J)=Sof(H68G)=Sof(H68H)=Sof(H68I)=Sof(C66J)=Sof(H66G)=Sof(H66H)=
 Sof(H66I)=Sof(C67J)=Sof(H67G)=Sof(H67H)=Sof(H67I)=1-FVAR(3)
 Sof(C68I)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C66I)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67I)=Sof(H67D)=Sof(H67E)=Sof(H67F)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C10A(H10A), C12A(H12A), C16A(H16A), C18A(H18A),
 C36A(H36A), C37A(H37A), C38A(H38A), C43A(H43A), C45A(H45A), C50A(H50A),
 C52A(H52A), C2B(H2B), C3B(H3B), C4B(H4B), C9B(H9B), C11B(H11B), C16B(H16B),
 C18B(H18B), C36B(H36B), C37B(H37B), C38B(H38B), C43B(H43B), C45B(H45B),
 C50B(H50B), C52B(H52B), C3C(H3C), C5C(H5C), C8C(H8C), C9C(H9C), C10C(H10C),
 C16C(H16C), C18C(H18C), C36C(H36C), C37C(H37C), C38C(H38C), C43C(H43C),
 C45C(H45C), C50C(H50C), C52C(H52C), C2D(H2D), C3D(H3D), C4D(H4D), C9D(H9D),
 C11D(H11D), C16D(H16D), C18D(H18D), C36D(H36D), C37D(H37D), C38D(H38D),
 C43D(H43D), C45D(H45D), C50D(H50D), C52D(H52D)
5.b Idealised Me refined as rotating group:
 C32E(H32J,H32K,H32L), C33E(H33J,H33K,H33L), C20A(H20G,H20H,H20I), C21A(H21G,
 H21H,H21I), C22A(H22G,H22H,H22I), C24A(H24G,H24H,H24I), C25A(H25G,H25H,H25I),
 C26A(H26G,H26H,H26I), C28A(H28G,H28H,H28I), C29A(H29G,H29H,H29I), C30A(H30G,
 H30H,H30I), C32F(H32M,H32N,H32O), C33F(H33M,H33N,H33O), C34A(H34J,H34K,H34L),
 C54A(H54G,H54H,H54I), C55A(H55G,H55H,H55I), C56A(H56G,H56H,H56I), C58A(H58G,
 H58H,H58I), C59A(H59G,H59H,H59I), C60A(H60G,H60H,H60I), C62A(H62G,H62H,H62I),
 C63A(H63G,H63H,H63I), C64A(H64G,H64H,H64I), C66A(H66J,H66K,H66L), C67A(H67J,
 H67K,H67L), C68A(H68J,H68K,H68L), C20B(H20A,H20B,H20C), C21B(H21A,H21B,H21C),
 C22B(H22A,H22B,H22C), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C26B(H26A,
 H26B,H26C), C28B(H28A,H28B,H28C), C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C),
 C32G(H32A,H32B,H32C), C32H(H32D,H32E,H32F), C33G(H33A,H33B,H33C), C33H(H33D,
 H33E,H33F), C34G(H34A,H34B,H34C), C34H(H34D,H34E,H34F), C54B(H54A,H54B,H54C),
 C55B(H55A,H55B,H55C), C56B(H56A,H56B,H56C), C58B(H58A,H58B,H58C), C59B(H59A,
 H59B,H59C), C60B(H60A,H60B,H60C), C62B(H62A,H62B,H62C), C63B(H63A,H63B,H63C),
 C64B(H64A,H64B,H64C), C66B(H66A,H66B,H66C), C67B(H67A,H67B,H67C), C68B(H68A,
 H68B,H68C), C20C(H20D,H20E,H20F), C21C(H21D,H21E,H21F), C22C(H22D,H22E,H22F),
 C24C(H24D,H24E,H24F), C25C(H25D,H25E,H25F), C26C(H26D,H26E,H26F), C28C(H28D,
 H28E,H28F), C29C(H29D,H29E,H29F), C30C(H30D,H30E,H30F), C32C(H32G,H32H,H32I),
 C33C(H33G,H33H,H33I), C34C(H34G,H34H,H34I), C54C(H54D,H54E,H54F), C55C(H55D,
 H55E,H55F), C56C(H56D,H56E,H56F), C58C(H58D,H58E,H58F), C59C(H59D,H59E,H59F),
 C60C(H60D,H60E,H60F), C62C(H62D,H62E,H62F), C63C(H63D,H63E,H63F), C64C(H64D,
 H64E,H64F), C68I(H68D,H68E,H68F), C68J(H68G,H68H,H68I), C66I(H66D,H66E,H66F),
 C66J(H66G,H66H,H66I), C67I(H67D,H67E,H67F), C67J(H67G,H67H,H67I), C20D(H20J,
 H20K,H20L), C21D(H21J,H21K,H21L), C22D(H22J,H22K,H22L), C24D(H24J,H24K,H24L),
 C25D(H25J,H25K,H25L), C26D(H26J,H26K,H26L), C28D(H28J,H28K,H28L), C29D(H29J,
 H29K,H29L), C30D(H30J,H30K,H30L), C32D(H32P,H32Q,H32R), C33D(H33P,H33Q,H33R),
 C34D(H34M,H34N,H34O), C54D(H54J,H54K,H54L), C55D(H55J,H55K,H55L), C56D(H56J,
 H56K,H56L), C58D(H58J,H58K,H58L), C59D(H59J,H59K,H59L), C60D(H60J,H60K,H60L),
 C62D(H62J,H62K,H62L), C63D(H63J,H63K,H63L), C64D(H64J,H64K,H64L), C66D(H66M,
 H66N,H66O), C67D(H67M,H67N,H67O), C68D(H68M,H68N,H68O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.89855(2) 0.51695(2) 0.66422(2) 0.01615(8) Uani 1 1 d . . . . .
O1A O 0.88893(6) 0.44371(7) 0.65664(7) 0.0202(4) Uani 1 1 d . . . . .
O2A O 0.97538(6) 0.66841(7) 0.64293(7) 0.0241(4) Uani 1 1 d . . . . .
O3A O 0.86474(6) 0.55663(7) 0.61460(7) 0.0209(4) Uani 1 1 d . . . . .
O4A O 0.92511(6) 0.46189(7) 0.82849(7) 0.0223(4) Uani 1 1 d . . . . .
N1A N 0.94353(7) 0.49653(8) 0.62353(8) 0.0179(4) Uani 1 1 d . . . . .
N2A N 0.93762(7) 0.58015(8) 0.66850(8) 0.0192(4) Uani 1 1 d . . . . .
N3A N 0.84697(7) 0.53276(8) 0.69640(8) 0.0185(4) Uani 1 1 d . . . . .
N4A N 0.91655(7) 0.49853(8) 0.73620(8) 0.0191(4) Uani 1 1 d . . . . .
C1A C 0.96403(8) 0.53482(10) 0.60685(9) 0.0182(5) Uani 1 1 d . . . . .
C32E C 0.8397(3) 0.6522(4) 0.7850(4) 0.0504(10) Uani 0.404(5) 1 d D . P A 2
H32J H 0.825798 0.649703 0.812331 0.076 Uiso 0.404(5) 1 calc R U P A 2
H32K H 0.838955 0.620584 0.769318 0.076 Uiso 0.404(5) 1 calc R U P A 2
H32L H 0.826673 0.676969 0.764278 0.076 Uiso 0.404(5) 1 calc R U P A 2
C2A C 0.98728(8) 0.53624(10) 0.56862(9) 0.0208(5) Uani 1 1 d . . . . .
H2A H 0.990468 0.507408 0.551451 0.025 Uiso 1 1 calc R U . . .
C33E C 0.9003(3) 0.6189(4) 0.8325(3) 0.0504(10) Uani 0.404(5) 1 d D . P A 2
H33J H 0.885229 0.616108 0.858936 0.076 Uiso 0.404(5) 1 calc R U P A 2
H33K H 0.928527 0.624519 0.843271 0.076 Uiso 0.404(5) 1 calc R U P A 2
H33L H 0.897606 0.588536 0.814693 0.076 Uiso 0.404(5) 1 calc R U P A 2
C3A C 1.00508(9) 0.57967(11) 0.55674(10) 0.0224(6) Uani 1 1 d . . . . .
H3A H 1.019787 0.579852 0.531109 0.027 Uiso 1 1 calc R U . . .
C4A C 1.00187(9) 0.62465(10) 0.58233(10) 0.0226(6) Uani 1 1 d . . . . .
H4A H 1.014919 0.653477 0.574038 0.027 Uiso 1 1 calc R U . . .
C5A C 0.97945(9) 0.62493(10) 0.61905(9) 0.0205(5) Uani 1 1 d . . . . .
C6A C 0.95962(8) 0.58094(10) 0.63244(9) 0.0187(5) Uani 1 1 d . . . . .
C7A C 0.94835(8) 0.44632(10) 0.61857(9) 0.0182(5) Uani 1 1 d . . . . .
C8A C 0.91783(8) 0.41880(10) 0.63995(9) 0.0196(5) Uani 1 1 d . . . . .
C9A C 0.92076(9) 0.36561(10) 0.64338(10) 0.0230(6) Uani 1 1 d . . . . .
C10A C 0.95182(10) 0.34323(10) 0.62272(10) 0.0266(6) Uani 1 1 d . . . . .
H10A H 0.953248 0.308592 0.623221 0.032 Uiso 1 1 calc R U . . .
C11A C 0.98155(9) 0.36940(11) 0.60087(10) 0.0237(6) Uani 1 1 d . . . . .
C12A C 0.97994(8) 0.42057(10) 0.59940(9) 0.0205(5) Uani 1 1 d . . . . .
H12A H 0.999622 0.438370 0.585796 0.025 Uiso 1 1 calc R U . . .
C13A C 0.93461(8) 0.62422(10) 0.69357(10) 0.0203(5) Uani 1 1 d . . . . .
C14A C 0.95309(9) 0.66835(10) 0.68082(10) 0.0213(5) Uani 1 1 d . . . . .
C15A C 0.94886(9) 0.71297(10) 0.70541(10) 0.0239(6) Uani 1 1 d . . . . .
C16A C 0.92639(9) 0.71042(11) 0.74333(11) 0.0286(6) Uani 1 1 d . . . . .
H16A H 0.923348 0.739525 0.760157 0.034 Uiso 1 1 calc R U . . .
C17A C 0.90812(9) 0.66706(11) 0.75774(11) 0.0275(6) Uani 1 1 d . . . . .
C18A C 0.91248(9) 0.62405(10) 0.73214(10) 0.0222(5) Uani 1 1 d . . . . .
H18A H 0.900506 0.594581 0.740719 0.027 Uiso 1 1 calc R U . . .
C19A C 0.89253(10) 0.33665(11) 0.67208(10) 0.0269(6) Uani 1 1 d . . . . .
C20A C 0.84748(10) 0.34542(11) 0.65439(12) 0.0323(7) Uani 1 1 d . . . . .
H20G H 0.841282 0.380260 0.656639 0.048 Uiso 1 1 calc R U . . .
H20H H 0.830774 0.326550 0.673111 0.048 Uiso 1 1 calc R U . . .
H20I H 0.842229 0.334947 0.622359 0.048 Uiso 1 1 calc R U . . .
C21A C 0.90022(13) 0.28024(11) 0.67073(13) 0.0410(8) Uani 1 1 d . . . . .
H21G H 0.896161 0.268818 0.638916 0.062 Uiso 1 1 calc R U . . .
H21H H 0.881636 0.263336 0.688594 0.062 Uiso 1 1 calc R U . . .
H21I H 0.927658 0.273286 0.683836 0.062 Uiso 1 1 calc R U . . .
C22A C 0.90076(10) 0.35370(11) 0.72357(10) 0.0306(7) Uani 1 1 d . . . . .
H22G H 0.928569 0.346796 0.735243 0.046 Uiso 1 1 calc R U . . .
H22H H 0.883054 0.336021 0.741988 0.046 Uiso 1 1 calc R U . . .
H22I H 0.895778 0.388871 0.725471 0.046 Uiso 1 1 calc R U . . .
C23A C 1.01470(10) 0.33935(11) 0.58004(11) 0.0304(7) Uani 1 1 d . . . . .
C24A C 0.99418(13) 0.30794(13) 0.53901(12) 0.0410(8) Uani 1 1 d . . . . .
H24G H 0.975724 0.284587 0.550497 0.061 Uiso 1 1 calc R U . . .
H24H H 1.014599 0.290166 0.524578 0.061 Uiso 1 1 calc R U . . .
H24I H 0.979449 0.329525 0.516409 0.061 Uiso 1 1 calc R U . . .
C25A C 1.04698(11) 0.37298(12) 0.56193(12) 0.0359(7) Uani 1 1 d . . . . .
H25G H 1.034219 0.394536 0.537914 0.054 Uiso 1 1 calc R U . . .
H25H H 1.066978 0.352701 0.549318 0.054 Uiso 1 1 calc R U . . .
H25I H 1.059916 0.392759 0.587219 0.054 Uiso 1 1 calc R U . . .
C26A C 1.03657(12) 0.30459(13) 0.61760(13) 0.0418(8) Uani 1 1 d . . . . .
H26G H 1.048683 0.324153 0.643491 0.063 Uiso 1 1 calc R U . . .
H26H H 1.057375 0.286191 0.604437 0.063 Uiso 1 1 calc R U . . .
H26I H 1.017260 0.281782 0.628242 0.063 Uiso 1 1 calc R U . . .
C27A C 0.96724(10) 0.76209(10) 0.69024(11) 0.0278(6) Uani 1 1 d . . . . .
C28A C 0.94768(11) 0.77503(11) 0.64049(12) 0.0361(8) Uani 1 1 d . . . . .
H28G H 0.952398 0.748311 0.619582 0.054 Uiso 1 1 calc R U . . .
H28H H 0.959520 0.805186 0.630228 0.054 Uiso 1 1 calc R U . . .
H28I H 0.918926 0.779645 0.640667 0.054 Uiso 1 1 calc R U . . .
C29A C 0.95855(11) 0.80549(11) 0.72276(14) 0.0387(8) Uani 1 1 d . . . . .
H29G H 0.929684 0.809429 0.722441 0.058 Uiso 1 1 calc R U . . .
H29H H 0.969991 0.835700 0.712042 0.058 Uiso 1 1 calc R U . . .
H29I H 0.970565 0.798372 0.754037 0.058 Uiso 1 1 calc R U . . .
C30A C 1.01356(9) 0.75765(11) 0.69188(12) 0.0295(6) Uani 1 1 d . . . . .
H30G H 1.024973 0.748024 0.722773 0.044 Uiso 1 1 calc R U . . .
H30H H 1.024675 0.789223 0.684084 0.044 Uiso 1 1 calc R U . . .
H30I H 1.020040 0.732904 0.669800 0.044 Uiso 1 1 calc R U . . .
C31A C 0.88224(11) 0.66671(13) 0.79880(13) 0.0420(9) Uani 1 1 d D . . . .
C32F C 0.8388(2) 0.6903(3) 0.7756(2) 0.0504(10) Uani 0.596(5) 1 d D . P A 1
H32M H 0.843040 0.723619 0.764953 0.076 Uiso 0.596(5) 1 calc R U P A 1
H32N H 0.819983 0.690991 0.798599 0.076 Uiso 0.596(5) 1 calc R U P A 1
H32O H 0.827806 0.670088 0.749572 0.076 Uiso 0.596(5) 1 calc R U P A 1
C33F C 0.8735(2) 0.6171(2) 0.8167(2) 0.0504(10) Uani 0.596(5) 1 d D . P A 1
H33M H 0.855746 0.620288 0.840618 0.076 Uiso 0.596(5) 1 calc R U P A 1
H33N H 0.898479 0.601563 0.829564 0.076 Uiso 0.596(5) 1 calc R U P A 1
H33O H 0.860619 0.597006 0.791621 0.076 Uiso 0.596(5) 1 calc R U P A 1
C34A C 0.89463(13) 0.70648(14) 0.83427(13) 0.0443(9) Uani 1 1 d . . . . .
H34J H 0.891222 0.738665 0.819731 0.066 Uiso 1 1 calc R U . . .
H34K H 0.922652 0.701901 0.846445 0.066 Uiso 1 1 calc R U . . .
H34L H 0.877955 0.704317 0.859344 0.066 Uiso 1 1 calc R U . . .
C35A C 0.84515(8) 0.51068(9) 0.73803(9) 0.0187(5) Uani 1 1 d . . . . .
C36A C 0.81050(9) 0.50218(10) 0.76237(10) 0.0218(5) Uani 1 1 d . . . . .
H36A H 0.784667 0.510865 0.748486 0.026 Uiso 1 1 calc R U . . .
C37A C 0.81529(9) 0.48126(11) 0.80612(10) 0.0247(6) Uani 1 1 d . . . . .
H37A H 0.792322 0.475095 0.821030 0.030 Uiso 1 1 calc R U . . .
C38A C 0.85408(9) 0.46873(10) 0.82938(10) 0.0232(6) Uani 1 1 d . . . . .
H38A H 0.856695 0.456729 0.859898 0.028 Uiso 1 1 calc R U . . .
C39A C 0.88758(8) 0.47453(10) 0.80628(9) 0.0198(5) Uani 1 1 d . . . . .
C40A C 0.88427(8) 0.49354(9) 0.75963(9) 0.0183(5) Uani 1 1 d . . . . .
C41A C 0.83381(8) 0.58022(10) 0.62837(10) 0.0196(5) Uani 1 1 d . . . . .
C42A C 0.81336(9) 0.62013(10) 0.60250(10) 0.0220(5) Uani 1 1 d . . . . .
C43A C 0.78025(9) 0.64089(10) 0.62069(11) 0.0238(6) Uani 1 1 d . . . . .
H43A H 0.766015 0.665954 0.603463 0.029 Uiso 1 1 calc R U . . .
C44A C 0.76642(8) 0.62679(10) 0.66360(10) 0.0225(6) Uani 1 1 d . . . . .
C45A C 0.78706(8) 0.58958(10) 0.68921(10) 0.0205(5) Uani 1 1 d . . . . .
H45A H 0.778805 0.579883 0.717659 0.025 Uiso 1 1 calc R U . . .
C46A C 0.82085(8) 0.56585(10) 0.67254(9) 0.0197(5) Uani 1 1 d . . . . .
C47A C 0.95407(8) 0.48400(9) 0.75811(9) 0.0189(5) Uani 1 1 d . . . . .
C48A C 0.95898(8) 0.46644(10) 0.80450(9) 0.0193(5) Uani 1 1 d . . . . .
C49A C 0.99687(8) 0.45299(10) 0.82737(9) 0.0194(5) Uani 1 1 d . . . . .
C50A C 1.02954(8) 0.45610(10) 0.80080(9) 0.0201(5) Uani 1 1 d . . . . .
H50A H 1.055059 0.446244 0.814763 0.024 Uiso 1 1 calc R U . . .
C51A C 1.02634(8) 0.47315(9) 0.75434(10) 0.0182(5) Uani 1 1 d . . . . .
C52A C 0.98841(8) 0.48751(9) 0.73368(9) 0.0193(5) Uani 1 1 d . . . . .
H52A H 0.985487 0.499665 0.703207 0.023 Uiso 1 1 calc R U . . .
C53A C 0.82857(9) 0.63938(10) 0.55765(11) 0.0255(6) Uani 1 1 d . . . . .
C54A C 0.82738(10) 0.59798(11) 0.52072(11) 0.0307(7) Uani 1 1 d . . . . .
H54G H 0.842973 0.569932 0.533444 0.046 Uiso 1 1 calc R U . . .
H54H H 0.838710 0.610217 0.493695 0.046 Uiso 1 1 calc R U . . .
H54I H 0.799707 0.587880 0.511926 0.046 Uiso 1 1 calc R U . . .
C55A C 0.80271(11) 0.68286(11) 0.53545(12) 0.0328(7) Uani 1 1 d . . . . .
H55G H 0.775194 0.671815 0.527276 0.049 Uiso 1 1 calc R U . . .
H55H H 0.813702 0.694000 0.507818 0.049 Uiso 1 1 calc R U . . .
H55I H 0.803097 0.709858 0.557401 0.049 Uiso 1 1 calc R U . . .
C56A C 0.87249(10) 0.65836(12) 0.56916(12) 0.0347(7) Uani 1 1 d . . . . .
H56G H 0.873144 0.684388 0.592144 0.052 Uiso 1 1 calc R U . . .
H56H H 0.882054 0.671160 0.541272 0.052 Uiso 1 1 calc R U . . .
H56I H 0.889674 0.631375 0.581249 0.052 Uiso 1 1 calc R U . . .
C57A C 0.73035(9) 0.65468(11) 0.68035(12) 0.0274(6) Uani 1 1 d . . . . .
C58A C 0.69217(9) 0.64508(11) 0.64570(13) 0.0328(7) Uani 1 1 d . . . . .
H58G H 0.669503 0.662731 0.655784 0.049 Uiso 1 1 calc R U . . .
H58H H 0.686354 0.609989 0.644519 0.049 Uiso 1 1 calc R U . . .
H58I H 0.696810 0.656516 0.615167 0.049 Uiso 1 1 calc R U . . .
C59A C 0.72189(10) 0.63813(12) 0.72915(12) 0.0331(7) Uani 1 1 d . . . . .
H59G H 0.745982 0.642515 0.750800 0.050 Uiso 1 1 calc R U . . .
H59H H 0.714149 0.603605 0.728309 0.050 Uiso 1 1 calc R U . . .
H59I H 0.700228 0.657892 0.738972 0.050 Uiso 1 1 calc R U . . .
C60A C 0.73962(10) 0.71095(11) 0.68204(12) 0.0331(7) Uani 1 1 d . . . . .
H60G H 0.764291 0.716864 0.702338 0.050 Uiso 1 1 calc R U . . .
H60H H 0.717577 0.728440 0.693706 0.050 Uiso 1 1 calc R U . . .
H60I H 0.742760 0.722635 0.651145 0.050 Uiso 1 1 calc R U . . .
C61A C 1.00265(9) 0.43667(11) 0.87889(10) 0.0231(6) Uani 1 1 d . . . . .
C62A C 0.97785(9) 0.38883(10) 0.88490(11) 0.0264(6) Uani 1 1 d . . . . .
H62G H 0.949621 0.395046 0.874801 0.040 Uiso 1 1 calc R U . . .
H62H H 0.981041 0.379169 0.917238 0.040 Uiso 1 1 calc R U . . .
H62I H 0.987472 0.362530 0.866407 0.040 Uiso 1 1 calc R U . . .
C63A C 1.04708(10) 0.42562(13) 0.89562(11) 0.0349(7) Uani 1 1 d . . . . .
H63G H 1.056422 0.398888 0.877412 0.052 Uiso 1 1 calc R U . . .
H63H H 1.049702 0.416107 0.927991 0.052 Uiso 1 1 calc R U . . .
H63I H 1.063146 0.454876 0.892022 0.052 Uiso 1 1 calc R U . . .
C64A C 0.98936(9) 0.47880(11) 0.91002(10) 0.0261(6) Uani 1 1 d . . . . .
H64G H 1.007670 0.506504 0.909391 0.039 Uiso 1 1 calc R U . . .
H64H H 0.989827 0.466943 0.941544 0.039 Uiso 1 1 calc R U . . .
H64I H 0.962278 0.489263 0.898543 0.039 Uiso 1 1 calc R U . . .
C65A C 1.06408(9) 0.47523(10) 0.72818(9) 0.0209(5) Uani 1 1 d . . . . .
C66A C 1.07694(10) 0.42159(11) 0.71825(11) 0.0294(6) Uani 1 1 d . . . . .
H66J H 1.055415 0.405267 0.698708 0.044 Uiso 1 1 calc R U . . .
H66K H 1.082409 0.403744 0.747214 0.044 Uiso 1 1 calc R U . . .
H66L H 1.101022 0.422247 0.702619 0.044 Uiso 1 1 calc R U . . .
C67A C 1.05558(9) 0.50251(12) 0.68133(10) 0.0270(6) Uani 1 1 d . . . . .
H67J H 1.047034 0.536036 0.686674 0.041 Uiso 1 1 calc R U . . .
H67K H 1.034488 0.485402 0.661817 0.041 Uiso 1 1 calc R U . . .
H67L H 1.079901 0.503203 0.666124 0.041 Uiso 1 1 calc R U . . .
C68A C 1.09845(8) 0.50281(11) 0.75815(10) 0.0242(6) Uani 1 1 d . . . . .
H68J H 1.122947 0.500888 0.743352 0.036 Uiso 1 1 calc R U . . .
H68K H 1.102923 0.487653 0.788537 0.036 Uiso 1 1 calc R U . . .
H68L H 1.090996 0.537142 0.761321 0.036 Uiso 1 1 calc R U . . .
Fe1B Fe 0.66998(2) 0.53430(2) 0.39295(2) 0.02037(9) Uani 1 1 d . . . . .
O1B O 0.66495(6) 0.46209(8) 0.37443(7) 0.0268(4) Uani 1 1 d . . . . .
O2B O 0.65897(7) 0.66944(8) 0.50605(8) 0.0319(5) Uani 1 1 d . . . . .
O3B O 0.61973(6) 0.57087(7) 0.36590(7) 0.0231(4) Uani 1 1 d . . . . .
O4B O 0.81535(6) 0.49511(8) 0.39102(7) 0.0282(4) Uani 1 1 d . . . . .
N1B N 0.64357(7) 0.50387(9) 0.44798(8) 0.0216(5) Uani 1 1 d . . . . .
N2B N 0.67582(7) 0.59291(9) 0.44381(8) 0.0237(5) Uani 1 1 d . . . . .
N3B N 0.68690(7) 0.56071(9) 0.32960(8) 0.0222(5) Uani 1 1 d . . . . .
N4B N 0.73405(7) 0.52100(9) 0.39948(8) 0.0226(5) Uani 1 1 d . . . . .
C1B C 0.63214(9) 0.53656(11) 0.47937(10) 0.0246(6) Uani 1 1 d . . . . .
C2B C 0.60519(11) 0.52952(12) 0.51355(12) 0.0342(7) Uani 1 1 d . . . . .
H2B H 0.591955 0.499113 0.515438 0.041 Uiso 1 1 calc R U . . .
C3B C 0.59847(12) 0.56715(13) 0.54382(14) 0.0431(9) Uani 1 1 d . . . . .
H3B H 0.580966 0.561417 0.566296 0.052 Uiso 1 1 calc R U . . .
C4B C 0.61719(12) 0.61451(13) 0.54219(13) 0.0396(8) Uani 1 1 d . . . . .
H4B H 0.612638 0.639245 0.563625 0.047 Uiso 1 1 calc R U . . .
C5B C 0.64198(10) 0.62296(11) 0.50855(11) 0.0290(6) Uani 1 1 d . . . . .
C6B C 0.65035(9) 0.58553(11) 0.47611(10) 0.0243(6) Uani 1 1 d . . . . .
C7B C 0.65383(8) 0.43184(11) 0.40614(10) 0.0228(6) Uani 1 1 d . . . . .
C8B C 0.65587(9) 0.37846(11) 0.40187(11) 0.0269(6) Uani 1 1 d . . . . .
C9B C 0.64113(9) 0.35045(11) 0.43665(11) 0.0272(6) Uani 1 1 d . . . . .
H9B H 0.641161 0.315923 0.433541 0.033 Uiso 1 1 calc R U . . .
C10B C 0.62608(9) 0.37070(11) 0.47648(11) 0.0270(6) Uani 1 1 d . . . . .
C11B C 0.62639(9) 0.42175(11) 0.48161(10) 0.0248(6) Uani 1 1 d . . . . .
H11B H 0.617741 0.435822 0.508282 0.030 Uiso 1 1 calc R U . . .
C12B C 0.63965(8) 0.45305(11) 0.44702(10) 0.0225(6) Uani 1 1 d . . . . .
C13B C 0.69262(9) 0.64038(11) 0.44114(10) 0.0252(6) Uani 1 1 d . . . . .
C14B C 0.68363(9) 0.67886(11) 0.47152(10) 0.0263(6) Uani 1 1 d . . . . .
C15B C 0.69875(10) 0.72741(11) 0.46801(11) 0.0292(6) Uani 1 1 d . . . . .
C16B C 0.72370(10) 0.73523(11) 0.43285(11) 0.0309(7) Uani 1 1 d . . . . .
H16B H 0.734310 0.767006 0.429655 0.037 Uiso 1 1 calc R U . . .
C17B C 0.73367(10) 0.69795(12) 0.40210(11) 0.0294(6) Uani 1 1 d . . . . .
C18B C 0.71785(9) 0.65039(12) 0.40684(11) 0.0284(6) Uani 1 1 d . . . . .
H18B H 0.724205 0.625024 0.386887 0.034 Uiso 1 1 calc R U . . .
C19B C 0.67530(10) 0.35525(12) 0.36133(12) 0.0339(7) Uani 1 1 d . . . . .
C20B C 0.71996(12) 0.37211(15) 0.36412(16) 0.0496(10) Uani 1 1 d . . . . .
H20A H 0.732487 0.357027 0.339139 0.074 Uiso 1 1 calc R U . . .
H20B H 0.734212 0.362055 0.393598 0.074 Uiso 1 1 calc R U . . .
H20C H 0.721054 0.407751 0.361350 0.074 Uiso 1 1 calc R U . . .
C21B C 0.67443(13) 0.29801(13) 0.36326(14) 0.0446(9) Uani 1 1 d . . . . .
H21A H 0.646714 0.286716 0.360132 0.067 Uiso 1 1 calc R U . . .
H21B H 0.688163 0.286880 0.392655 0.067 Uiso 1 1 calc R U . . .
H21C H 0.687875 0.284647 0.338192 0.067 Uiso 1 1 calc R U . . .
C22B C 0.65229(13) 0.37124(13) 0.31444(12) 0.0419(8) Uani 1 1 d . . . . .
H22A H 0.664255 0.355532 0.289369 0.063 Uiso 1 1 calc R U . . .
H22B H 0.653898 0.406817 0.311318 0.063 Uiso 1 1 calc R U . . .
H22C H 0.624290 0.361408 0.313236 0.063 Uiso 1 1 calc R U . . .
C23B C 0.61148(11) 0.33581(12) 0.51348(11) 0.0338(7) Uani 1 1 d . . . . .
C24B C 0.64770(14) 0.30321(16) 0.53399(15) 0.0549(11) Uani 1 1 d . . . . .
H24A H 0.657546 0.284208 0.509376 0.082 Uiso 1 1 calc R U . . .
H24B H 0.638983 0.280932 0.556965 0.082 Uiso 1 1 calc R U . . .
H24C H 0.669092 0.324219 0.548392 0.082 Uiso 1 1 calc R U . . .
C25B C 0.59599(16) 0.36430(14) 0.55342(14) 0.0556(11) Uani 1 1 d . . . . .
H25A H 0.617683 0.383949 0.569143 0.083 Uiso 1 1 calc R U . . .
H25B H 0.586417 0.341153 0.575108 0.083 Uiso 1 1 calc R U . . .
H25C H 0.574089 0.385822 0.541247 0.083 Uiso 1 1 calc R U . . .
C26B C 0.57768(13) 0.30186(15) 0.49086(14) 0.0496(10) Uani 1 1 d . . . . .
H26A H 0.554556 0.321708 0.479154 0.074 Uiso 1 1 calc R U . . .
H26B H 0.569948 0.278730 0.513703 0.074 Uiso 1 1 calc R U . . .
H26C H 0.587279 0.283822 0.465508 0.074 Uiso 1 1 calc R U . . .
C27B C 0.68765(10) 0.76955(11) 0.50045(12) 0.0314(7) Uani 1 1 d . . . . .
C28B C 0.70096(12) 0.75661(12) 0.55210(11) 0.0357(7) Uani 1 1 d . . . . .
H28A H 0.686325 0.727751 0.560657 0.054 Uiso 1 1 calc R U . . .
H28B H 0.695220 0.784262 0.571477 0.054 Uiso 1 1 calc R U . . .
H28C H 0.729628 0.749747 0.556356 0.054 Uiso 1 1 calc R U . . .
C29B C 0.70914(12) 0.81844(12) 0.49035(13) 0.0380(8) Uani 1 1 d . . . . .
H29A H 0.738069 0.813916 0.496165 0.057 Uiso 1 1 calc R U . . .
H29B H 0.700921 0.844302 0.510324 0.057 Uiso 1 1 calc R U . . .
H29C H 0.701868 0.827694 0.458240 0.057 Uiso 1 1 calc R U . . .
C30B C 0.64136(11) 0.77901(12) 0.49249(14) 0.0394(8) Uani 1 1 d . . . . .
H30A H 0.633695 0.788689 0.460568 0.059 Uiso 1 1 calc R U . . .
H30B H 0.634426 0.805170 0.512916 0.059 Uiso 1 1 calc R U . . .
H30C H 0.627164 0.749061 0.499041 0.059 Uiso 1 1 calc R U . . .
C31B C 0.76056(11) 0.70934(13) 0.36311(12) 0.0357(7) Uani 1 1 d D . . . .
C32G C 0.8004(2) 0.7294(3) 0.3820(2) 0.0462(19) Uani 0.553(6) 1 d D . P B 1
H32A H 0.796703 0.759891 0.398397 0.069 Uiso 0.553(6) 1 calc R U P B 1
H32B H 0.816298 0.735747 0.356753 0.069 Uiso 0.553(6) 1 calc R U P B 1
H32C H 0.814272 0.705584 0.403083 0.069 Uiso 0.553(6) 1 calc R U P B 1
C32H C 0.8012(3) 0.6835(4) 0.3774(4) 0.066(3) Uani 0.447(6) 1 d D . P B 2
H32D H 0.812967 0.696110 0.407153 0.099 Uiso 0.447(6) 1 calc R U P B 2
H32E H 0.819268 0.689796 0.354332 0.099 Uiso 0.447(6) 1 calc R U P B 2
H32F H 0.796862 0.648183 0.379780 0.099 Uiso 0.447(6) 1 calc R U P B 2
C33G C 0.7684(2) 0.6608(2) 0.3332(2) 0.0414(18) Uani 0.553(6) 1 d D . P B 1
H33A H 0.784267 0.637234 0.352759 0.062 Uiso 0.553(6) 1 calc R U P B 1
H33B H 0.782830 0.669989 0.307478 0.062 Uiso 0.553(6) 1 calc R U P B 1
H33C H 0.742795 0.646005 0.321548 0.062 Uiso 0.553(6) 1 calc R U P B 1
C33H C 0.7393(3) 0.6972(4) 0.3173(3) 0.063(4) Uani 0.447(6) 1 d D . P B 2
H33D H 0.732192 0.662425 0.316330 0.095 Uiso 0.447(6) 1 calc R U P B 2
H33E H 0.756662 0.704121 0.293583 0.095 Uiso 0.447(6) 1 calc R U P B 2
H33F H 0.715010 0.716918 0.311715 0.095 Uiso 0.447(6) 1 calc R U P B 2
C34G C 0.7370(2) 0.7442(3) 0.3275(2) 0.049(2) Uani 0.553(6) 1 d D . P B 1
H34A H 0.711080 0.729620 0.316754 0.074 Uiso 0.553(6) 1 calc R U P B 1
H34B H 0.752211 0.749001 0.301410 0.074 Uiso 0.553(6) 1 calc R U P B 1
H34C H 0.732944 0.775759 0.341968 0.074 Uiso 0.553(6) 1 calc R U P B 1
C34H C 0.7717(3) 0.7677(3) 0.3630(3) 0.046(2) Uani 0.447(6) 1 d D . P B 2
H34D H 0.747113 0.786953 0.358131 0.069 Uiso 0.447(6) 1 calc R U P B 2
H34E H 0.788044 0.774384 0.338219 0.069 Uiso 0.447(6) 1 calc R U P B 2
H34F H 0.786595 0.776572 0.392426 0.069 Uiso 0.447(6) 1 calc R U P B 2
C35B C 0.72320(9) 0.54477(11) 0.31843(10) 0.0246(6) Uani 1 1 d . . . . .
C36B C 0.73874(10) 0.54488(12) 0.27443(10) 0.0305(7) Uani 1 1 d . . . . .
H36B H 0.722423 0.555735 0.247854 0.037 Uiso 1 1 calc R U . . .
C37B C 0.77800(10) 0.52894(13) 0.27096(11) 0.0343(7) Uani 1 1 d . . . . .
H37B H 0.787522 0.528807 0.241806 0.041 Uiso 1 1 calc R U . . .
C38B C 0.80410(10) 0.51281(13) 0.31057(11) 0.0347(7) Uani 1 1 d . . . . .
H38B H 0.830841 0.503787 0.307721 0.042 Uiso 1 1 calc R U . . .
C39B C 0.78960(9) 0.51065(11) 0.35289(10) 0.0260(6) Uani 1 1 d . . . . .
C40B C 0.74887(9) 0.52461(11) 0.35841(10) 0.0238(6) Uani 1 1 d . . . . .
C41B C 0.62274(8) 0.59706(10) 0.32860(9) 0.0200(5) Uani 1 1 d . . . . .
C42B C 0.59166(9) 0.63088(10) 0.30946(10) 0.0209(5) Uani 1 1 d . . . . .
C43B C 0.59722(8) 0.65408(10) 0.26793(10) 0.0205(5) Uani 1 1 d . . . . .
H43B H 0.576744 0.675214 0.254699 0.025 Uiso 1 1 calc R U . . .
C44B C 0.63205(8) 0.64793(10) 0.24393(10) 0.0204(5) Uani 1 1 d . . . . .
C45B C 0.66252(8) 0.61684(10) 0.26336(9) 0.0199(5) Uani 1 1 d . . . . .
H45B H 0.685866 0.612866 0.248607 0.024 Uiso 1 1 calc R U . . .
C46B C 0.65894(9) 0.59098(10) 0.30518(10) 0.0214(5) Uani 1 1 d . . . . .
C47B C 0.75943(9) 0.50230(10) 0.43746(10) 0.0214(5) Uani 1 1 d . . . . .
C48B C 0.80030(9) 0.49044(10) 0.43359(9) 0.0209(5) Uani 1 1 d . . . . .
C49B C 0.82654(9) 0.47343(10) 0.47188(10) 0.0208(5) Uani 1 1 d . . . . .
C50B C 0.80967(8) 0.46784(9) 0.51394(9) 0.0197(5) Uani 1 1 d . . . . .
H50B H 0.826484 0.456682 0.540009 0.024 Uiso 1 1 calc R U . . .
C51B C 0.76909(9) 0.47804(10) 0.51903(10) 0.0200(5) Uani 1 1 d . . . . .
C52B C 0.74428(8) 0.49550(10) 0.47994(10) 0.0211(5) Uani 1 1 d . . . . .
H52B H 0.717119 0.502702 0.482395 0.025 Uiso 1 1 calc R U . . .
C53B C 0.55435(9) 0.64037(10) 0.33507(10) 0.0229(6) Uani 1 1 d . . . . .
C54B C 0.56845(10) 0.66118(12) 0.38453(11) 0.0306(7) Uani 1 1 d . . . . .
H54A H 0.585270 0.636931 0.402065 0.046 Uiso 1 1 calc R U . . .
H54B H 0.545095 0.668214 0.400327 0.046 Uiso 1 1 calc R U . . .
H54C H 0.583716 0.691277 0.381834 0.046 Uiso 1 1 calc R U . . .
C55B C 0.52502(9) 0.67841(11) 0.30940(11) 0.0296(6) Uani 1 1 d . . . . .
H55A H 0.539296 0.708994 0.305353 0.044 Uiso 1 1 calc R U . . .
H55B H 0.502934 0.684659 0.327478 0.044 Uiso 1 1 calc R U . . .
H55C H 0.514514 0.665365 0.279346 0.044 Uiso 1 1 calc R U . . .
C56B C 0.53022(9) 0.59188(11) 0.33924(12) 0.0285(6) Uani 1 1 d . . . . .
H56A H 0.521352 0.579192 0.308551 0.043 Uiso 1 1 calc R U . . .
H56B H 0.506952 0.598541 0.355314 0.043 Uiso 1 1 calc R U . . .
H56C H 0.547277 0.567637 0.356465 0.043 Uiso 1 1 calc R U . . .
C57B C 0.63405(9) 0.67554(10) 0.19781(10) 0.0233(6) Uani 1 1 d . . . . .
C58B C 0.67366(9) 0.66465(11) 0.17669(10) 0.0281(6) Uani 1 1 d . . . . .
H58A H 0.696493 0.674722 0.198320 0.042 Uiso 1 1 calc R U . . .
H58B H 0.673770 0.682842 0.147983 0.042 Uiso 1 1 calc R U . . .
H58C H 0.675468 0.629566 0.170577 0.042 Uiso 1 1 calc R U . . .
C59B C 0.63169(10) 0.73216(11) 0.20647(11) 0.0275(6) Uani 1 1 d . . . . .
H59A H 0.606936 0.739777 0.219372 0.041 Uiso 1 1 calc R U . . .
H59B H 0.632125 0.749633 0.177419 0.041 Uiso 1 1 calc R U . . .
H59C H 0.654553 0.742340 0.228016 0.041 Uiso 1 1 calc R U . . .
C60B C 0.59811(10) 0.65929(11) 0.16247(10) 0.0287(6) Uani 1 1 d . . . . .
H60A H 0.599951 0.624140 0.156694 0.043 Uiso 1 1 calc R U . . .
H60B H 0.598863 0.677205 0.133703 0.043 Uiso 1 1 calc R U . . .
H60C H 0.573033 0.666354 0.174897 0.043 Uiso 1 1 calc R U . . .
C61B C 0.87179(9) 0.46271(11) 0.46802(10) 0.0232(6) Uani 1 1 d . . . . .
C62B C 0.89354(9) 0.51016(11) 0.45354(12) 0.0300(6) Uani 1 1 d . . . . .
H62A H 0.879760 0.522723 0.424710 0.045 Uiso 1 1 calc R U . . .
H62B H 0.921193 0.502284 0.449407 0.045 Uiso 1 1 calc R U . . .
H62C H 0.893191 0.535019 0.477504 0.045 Uiso 1 1 calc R U . . .
C63B C 0.89361(9) 0.44565(13) 0.51513(10) 0.0308(7) Uani 1 1 d . . . . .
H63A H 0.891300 0.471042 0.538185 0.046 Uiso 1 1 calc R U . . .
H63B H 0.921820 0.439816 0.512176 0.046 Uiso 1 1 calc R U . . .
H63C H 0.881395 0.415380 0.524585 0.046 Uiso 1 1 calc R U . . .
C64B C 0.87560(9) 0.42111(11) 0.43211(10) 0.0262(6) Uani 1 1 d . . . . .
H64A H 0.861160 0.392095 0.440673 0.039 Uiso 1 1 calc R U . . .
H64B H 0.903788 0.412943 0.431543 0.039 Uiso 1 1 calc R U . . .
H64C H 0.864239 0.432282 0.401679 0.039 Uiso 1 1 calc R U . . .
C65B C 0.75065(9) 0.47064(11) 0.56504(10) 0.0241(6) Uani 1 1 d . . . . .
C66B C 0.78322(9) 0.45768(12) 0.60542(10) 0.0285(6) Uani 1 1 d . . . . .
H66A H 0.796475 0.427183 0.598454 0.043 Uiso 1 1 calc R U . . .
H66B H 0.770704 0.453639 0.633641 0.043 Uiso 1 1 calc R U . . .
H66C H 0.802910 0.484083 0.609497 0.043 Uiso 1 1 calc R U . . .
C67B C 0.72940(10) 0.51913(13) 0.57734(10) 0.0334(7) Uani 1 1 d . . . . .
H67A H 0.748906 0.545775 0.580856 0.050 Uiso 1 1 calc R U . . .
H67B H 0.717784 0.514691 0.606101 0.050 Uiso 1 1 calc R U . . .
H67C H 0.708265 0.527187 0.552739 0.050 Uiso 1 1 calc R U . . .
C68B C 0.71954(10) 0.42847(13) 0.55924(11) 0.0347(7) Uani 1 1 d . . . . .
H68A H 0.698652 0.436501 0.534350 0.052 Uiso 1 1 calc R U . . .
H68B H 0.707596 0.424270 0.587822 0.052 Uiso 1 1 calc R U . . .
H68C H 0.732783 0.398094 0.551895 0.052 Uiso 1 1 calc R U . . .
Fe1C Fe 0.39949(2) 0.53132(2) 0.16217(2) 0.01691(9) Uani 1 1 d . . . . .
O1C O 0.38751(6) 0.45828(7) 0.15612(7) 0.0198(4) Uani 1 1 d . . . . .
O2C O 0.48349(6) 0.67678(7) 0.13898(7) 0.0246(4) Uani 1 1 d . . . . .
O3C O 0.36581(6) 0.57094(7) 0.11202(7) 0.0216(4) Uani 1 1 d . . . . .
O4C O 0.42440(6) 0.47830(7) 0.32754(7) 0.0221(4) Uani 1 1 d . . . . .
N1C N 0.44405(7) 0.50707(8) 0.12230(8) 0.0188(4) Uani 1 1 d . . . . .
N2C N 0.44054(7) 0.59261(8) 0.16468(8) 0.0197(5) Uani 1 1 d . . . . .
N3C N 0.34835(7) 0.54990(8) 0.19453(8) 0.0188(4) Uani 1 1 d . . . . .
N4C N 0.41714(7) 0.51383(8) 0.23484(8) 0.0192(4) Uani 1 1 d . . . . .
C1C C 0.41560(9) 0.43122(10) 0.14012(9) 0.0205(5) Uani 1 1 d . . . . .
C2C C 0.41645(9) 0.37804(11) 0.14390(10) 0.0239(6) Uani 1 1 d . . . . .
C3C C 0.44674(10) 0.35350(11) 0.12393(10) 0.0266(6) Uani 1 1 d . . . . .
H3C H 0.446905 0.318831 0.125117 0.032 Uiso 1 1 calc R U . . .
C4C C 0.47766(10) 0.37720(11) 0.10172(10) 0.0259(6) Uani 1 1 d . . . . .
C5C C 0.47759(9) 0.42854(10) 0.09996(9) 0.0227(6) Uani 1 1 d . . . . .
H5C H 0.497930 0.445102 0.086359 0.027 Uiso 1 1 calc R U . . .
C6C C 0.44702(8) 0.45628(10) 0.11855(9) 0.0198(5) Uani 1 1 d . . . . .
C7C C 0.46633(8) 0.54343(10) 0.10515(9) 0.0186(5) Uani 1 1 d . . . . .
C8C C 0.49069(9) 0.54152(10) 0.06771(9) 0.0220(5) Uani 1 1 d . . . . .
H8C H 0.492713 0.512015 0.051147 0.026 Uiso 1 1 calc R U . . .
C9C C 0.51131(9) 0.58347(11) 0.05598(10) 0.0248(6) Uani 1 1 d . . . . .
H9C H 0.526921 0.581723 0.031175 0.030 Uiso 1 1 calc R U . . .
C10C C 0.50957(9) 0.62895(11) 0.08026(10) 0.0249(6) Uani 1 1 d . . . . .
H10C H 0.524447 0.656392 0.072149 0.030 Uiso 1 1 calc R U . . .
C11C C 0.48573(9) 0.63219(10) 0.11587(10) 0.0216(5) Uani 1 1 d . . . . .
C12C C 0.46336(8) 0.59069(10) 0.12949(9) 0.0187(5) Uani 1 1 d . . . . .
C13C C 0.43839(8) 0.63767(10) 0.18820(10) 0.0198(5) Uani 1 1 d . . . . .
C14C C 0.45946(8) 0.68002(10) 0.17505(10) 0.0210(5) Uani 1 1 d . . . . .
C15C C 0.45621(9) 0.72608(10) 0.19714(10) 0.0223(6) Uani 1 1 d . . . . .
C16C C 0.43108(9) 0.72776(10) 0.23273(10) 0.0237(6) Uani 1 1 d . . . . .
H16C H 0.428121 0.758050 0.247710 0.028 Uiso 1 1 calc R U . . .
C17C C 0.40993(9) 0.68607(10) 0.24723(10) 0.0218(5) Uani 1 1 d . . . . .
C18C C 0.41413(9) 0.64126(10) 0.22468(10) 0.0220(5) Uani 1 1 d . . . . .
H18C H 0.400664 0.613126 0.233872 0.026 Uiso 1 1 calc R U . . .
C19C C 0.38574(10) 0.35122(11) 0.17115(11) 0.0281(6) Uani 1 1 d . . . . .
C20C C 0.34192(11) 0.36222(12) 0.14999(12) 0.0357(7) Uani 1 1 d . . . . .
H20D H 0.336969 0.397462 0.151065 0.054 Uiso 1 1 calc R U . . .
H20E H 0.323294 0.345024 0.167589 0.054 Uiso 1 1 calc R U . . .
H20F H 0.338069 0.351062 0.118091 0.054 Uiso 1 1 calc R U . . .
C21C C 0.39164(12) 0.29444(12) 0.17074(14) 0.0408(8) Uani 1 1 d . . . . .
H21D H 0.387994 0.282594 0.139053 0.061 Uiso 1 1 calc R U . . .
H21E H 0.372034 0.278852 0.188120 0.061 Uiso 1 1 calc R U . . .
H21F H 0.418594 0.286363 0.184795 0.061 Uiso 1 1 calc R U . . .
C22C C 0.39240(11) 0.36875(12) 0.22248(11) 0.0331(7) Uani 1 1 d . . . . .
H22D H 0.420038 0.362317 0.235173 0.050 Uiso 1 1 calc R U . . .
H22E H 0.374295 0.350993 0.240332 0.050 Uiso 1 1 calc R U . . .
H22F H 0.387019 0.403874 0.223893 0.050 Uiso 1 1 calc R U . . .
C23C C 0.50963(11) 0.34479(12) 0.08154(11) 0.0314(7) Uani 1 1 d . . . . .
C24C C 0.48814(12) 0.31306(12) 0.04171(12) 0.0389(8) Uani 1 1 d . . . . .
H24D H 0.468785 0.291419 0.053877 0.058 Uiso 1 1 calc R U . . .
H24E H 0.507897 0.293387 0.027997 0.058 Uiso 1 1 calc R U . . .
H24F H 0.474283 0.334509 0.018335 0.058 Uiso 1 1 calc R U . . .
C25C C 0.54251(11) 0.37617(13) 0.06222(12) 0.0361(7) Uani 1 1 d . . . . .
H25D H 0.562084 0.354534 0.050467 0.054 Uiso 1 1 calc R U . . .
H25E H 0.555852 0.396669 0.086720 0.054 Uiso 1 1 calc R U . . .
H25F H 0.530214 0.396997 0.037350 0.054 Uiso 1 1 calc R U . . .
C26C C 0.53083(12) 0.31047(13) 0.11959(12) 0.0415(8) Uani 1 1 d . . . . .
H26D H 0.510805 0.290743 0.132783 0.062 Uiso 1 1 calc R U . . .
H26E H 0.545484 0.330330 0.143695 0.062 Uiso 1 1 calc R U . . .
H26F H 0.549443 0.288884 0.106071 0.062 Uiso 1 1 calc R U . . .
C27C C 0.47710(9) 0.77314(11) 0.18142(11) 0.0252(6) Uani 1 1 d . . . . .
C28C C 0.45973(10) 0.78506(11) 0.13083(11) 0.0298(6) Uani 1 1 d . . . . .
H28D H 0.431203 0.792251 0.129641 0.045 Uiso 1 1 calc R U . . .
H28E H 0.463548 0.756895 0.111220 0.045 Uiso 1 1 calc R U . . .
H28F H 0.473568 0.813504 0.120000 0.045 Uiso 1 1 calc R U . . .
C29C C 0.46964(10) 0.81827(11) 0.21238(12) 0.0313(7) Uani 1 1 d . . . . .
H29D H 0.441188 0.826407 0.208535 0.047 Uiso 1 1 calc R U . . .
H29E H 0.484985 0.846316 0.203364 0.047 Uiso 1 1 calc R U . . .
H29F H 0.478077 0.810219 0.244553 0.047 Uiso 1 1 calc R U . . .
C30C C 0.52349(9) 0.76562(11) 0.18535(11) 0.0284(6) Uani 1 1 d . . . . .
H30D H 0.536204 0.795947 0.176855 0.043 Uiso 1 1 calc R U . . .
H30E H 0.529670 0.739306 0.164689 0.043 Uiso 1 1 calc R U . . .
H30F H 0.533537 0.756932 0.216952 0.043 Uiso 1 1 calc R U . . .
C31C C 0.37972(9) 0.69272(10) 0.28304(10) 0.0240(6) Uani 1 1 d . . . . .
C32C C 0.34268(10) 0.72116(13) 0.25852(12) 0.0352(7) Uani 1 1 d . . . . .
H32G H 0.351359 0.752890 0.247814 0.053 Uiso 1 1 calc R U . . .
H32H H 0.323088 0.726222 0.280181 0.053 Uiso 1 1 calc R U . . .
H32I H 0.330538 0.702080 0.232309 0.053 Uiso 1 1 calc R U . . .
C33C C 0.36547(11) 0.64299(12) 0.30115(11) 0.0330(7) Uani 1 1 d . . . . .
H33G H 0.347851 0.648986 0.324801 0.050 Uiso 1 1 calc R U . . .
H33H H 0.388633 0.623996 0.314255 0.050 Uiso 1 1 calc R U . . .
H33I H 0.350959 0.624711 0.275796 0.050 Uiso 1 1 calc R U . . .
C34C C 0.39861(11) 0.72326(12) 0.32519(11) 0.0323(7) Uani 1 1 d . . . . .
H34G H 0.405203 0.756054 0.315007 0.048 Uiso 1 1 calc R U . . .
H34H H 0.422909 0.707043 0.339150 0.048 Uiso 1 1 calc R U . . .
H34I H 0.379526 0.725770 0.347774 0.048 Uiso 1 1 calc R U . . .
C35C C 0.34568(8) 0.52833(9) 0.23631(9) 0.0190(5) Uani 1 1 d . . . . .
C36C C 0.31094(9) 0.52091(10) 0.26004(10) 0.0221(5) Uani 1 1 d . . . . .
H36C H 0.285337 0.529893 0.245687 0.027 Uiso 1 1 calc R U . . .
C37C C 0.31490(9) 0.50053(11) 0.30408(10) 0.0251(6) Uani 1 1 d . . . . .
H37C H 0.291692 0.495306 0.318804 0.030 Uiso 1 1 calc R U . . .
C38C C 0.35336(9) 0.48722(11) 0.32774(10) 0.0238(6) Uani 1 1 d . . . . .
H38C H 0.355571 0.475501 0.358345 0.029 Uiso 1 1 calc R U . . .
C39C C 0.38710(8) 0.49185(10) 0.30497(9) 0.0201(5) Uani 1 1 d . . . . .
C40C C 0.38462(8) 0.51029(10) 0.25822(9) 0.0195(5) Uani 1 1 d . . . . .
C41C C 0.33431(8) 0.59420(10) 0.12522(10) 0.0198(5) Uani 1 1 d . . . . .
C42C C 0.31179(9) 0.63062(10) 0.09651(9) 0.0196(5) Uani 1 1 d . . . . .
C43C C 0.27846(9) 0.65159(10) 0.11395(10) 0.0216(5) Uani 1 1 d . . . . .
H43C H 0.262990 0.674430 0.095153 0.026 Uiso 1 1 calc R U . . .
C44C C 0.26621(8) 0.64074(10) 0.15844(10) 0.0214(5) Uani 1 1 d . . . . .
C45C C 0.28831(8) 0.60641(10) 0.18615(10) 0.0200(5) Uani 1 1 d . . . . .
H45C H 0.281003 0.598897 0.215593 0.024 Uiso 1 1 calc R U . . .
C46C C 0.32223(8) 0.58234(10) 0.17014(9) 0.0187(5) Uani 1 1 d . . . . .
C47C C 0.45417(8) 0.49765(10) 0.25694(9) 0.0189(5) Uani 1 1 d . . . . .
C48C C 0.45817(8) 0.48044(10) 0.30353(9) 0.0188(5) Uani 1 1 d . . . . .
C49C C 0.49571(9) 0.46502(10) 0.32626(10) 0.0215(5) Uani 1 1 d . . . . .
C50C C 0.52862(9) 0.46573(10) 0.30007(10) 0.0233(6) Uani 1 1 d . . . . .
H50C H 0.553765 0.454978 0.314367 0.028 Uiso 1 1 calc R U . . .
C51C C 0.52595(9) 0.48177(10) 0.25336(10) 0.0211(5) Uani 1 1 d . . . . .
C52C C 0.48846(8) 0.49813(10) 0.23280(9) 0.0198(5) Uani 1 1 d . . . . .
H52C H 0.485988 0.509752 0.202150 0.024 Uiso 1 1 calc R U . . .
C53C C 0.32530(9) 0.64633(10) 0.04942(10) 0.0229(6) Uani 1 1 d . . . . .
C54C C 0.32452(11) 0.60110(11) 0.01681(10) 0.0291(6) Uani 1 1 d . . . . .
H54D H 0.333287 0.611016 -0.012461 0.044 Uiso 1 1 calc R U . . .
H54E H 0.297328 0.588138 0.011466 0.044 Uiso 1 1 calc R U . . .
H54F H 0.342445 0.575810 0.030979 0.044 Uiso 1 1 calc R U . . .
C55C C 0.29714(10) 0.68593(11) 0.02462(11) 0.0298(6) Uani 1 1 d . . . . .
H55D H 0.306804 0.694948 -0.004413 0.045 Uiso 1 1 calc R U . . .
H55E H 0.296904 0.714906 0.044190 0.045 Uiso 1 1 calc R U . . .
H55F H 0.270060 0.672747 0.018564 0.045 Uiso 1 1 calc R U . . .
C56C C 0.36852(10) 0.66797(11) 0.05747(11) 0.0307(7) Uani 1 1 d . . . . .
H56D H 0.387032 0.642727 0.070580 0.046 Uiso 1 1 calc R U . . .
H56E H 0.368972 0.695657 0.078677 0.046 Uiso 1 1 calc R U . . .
H56F H 0.376569 0.679051 0.028200 0.046 Uiso 1 1 calc R U . . .
C57C C 0.22882(9) 0.66747(11) 0.17393(11) 0.0246(6) Uani 1 1 d . . . . .
C58C C 0.19128(9) 0.65452(11) 0.13948(11) 0.0292(6) Uani 1 1 d . . . . .
H58D H 0.195703 0.664930 0.108568 0.044 Uiso 1 1 calc R U . . .
H58E H 0.167881 0.671381 0.148667 0.044 Uiso 1 1 calc R U . . .
H58F H 0.186798 0.619145 0.139690 0.044 Uiso 1 1 calc R U . . .
C59C C 0.22034(10) 0.65275(11) 0.22316(11) 0.0298(6) Uani 1 1 d . . . . .
H59D H 0.215720 0.617440 0.224293 0.045 Uiso 1 1 calc R U . . .
H59E H 0.196662 0.670132 0.230914 0.045 Uiso 1 1 calc R U . . .
H59F H 0.243307 0.661423 0.245204 0.045 Uiso 1 1 calc R U . . .
C60C C 0.23578(10) 0.72409(11) 0.17344(12) 0.0297(6) Uani 1 1 d . . . . .
H60D H 0.258536 0.732527 0.195865 0.045 Uiso 1 1 calc R U . . .
H60E H 0.211883 0.740897 0.181333 0.045 Uiso 1 1 calc R U . . .
H60F H 0.241254 0.734246 0.142807 0.045 Uiso 1 1 calc R U . . .
C61C C 0.50008(9) 0.44779(11) 0.37760(10) 0.0261(6) Uani 1 1 d . . . . .
C62C C 0.47377(9) 0.40075(11) 0.38165(11) 0.0275(6) Uani 1 1 d . . . . .
H62D H 0.482365 0.375013 0.361795 0.041 Uiso 1 1 calc R U . . .
H62E H 0.445721 0.408651 0.372186 0.041 Uiso 1 1 calc R U . . .
H62F H 0.476881 0.389360 0.413487 0.041 Uiso 1 1 calc R U . . .
C63C C 0.54445(10) 0.43382(15) 0.39472(12) 0.0417(9) Uani 1 1 d . . . . .
H63D H 0.546383 0.423242 0.426765 0.063 Uiso 1 1 calc R U . . .
H63E H 0.561631 0.462317 0.392223 0.063 Uiso 1 1 calc R U . . .
H63F H 0.553016 0.407177 0.375836 0.063 Uiso 1 1 calc R U . . .
C64C C 0.48768(10) 0.48976(11) 0.40951(10) 0.0311(7) Uani 1 1 d . . . . .
H64D H 0.488001 0.477369 0.440847 0.047 Uiso 1 1 calc R U . . .
H64E H 0.460790 0.501137 0.398322 0.047 Uiso 1 1 calc R U . . .
H64F H 0.506516 0.516973 0.409290 0.047 Uiso 1 1 calc R U . . .
C65C C 0.56322(8) 0.47937(10) 0.22626(10) 0.0226(6) Uani 1 1 d D . . . .
C68I C 0.57134(13) 0.42380(14) 0.21514(15) 0.0285(5) Uani 0.807(5) 1 d D . P C
1
H68D H 0.593772 0.421664 0.196877 0.043 Uiso 0.807(5) 1 calc R U P C 1
H68E H 0.547504 0.409685 0.197839 0.043 Uiso 0.807(5) 1 calc R U P C 1
H68F H 0.577768 0.405712 0.243839 0.043 Uiso 0.807(5) 1 calc R U P C 1
C68J C 0.5584(5) 0.4318(5) 0.1985(6) 0.0285(5) Uani 0.193(5) 1 d D . P C 2
H68G H 0.580930 0.427906 0.180723 0.043 Uiso 0.193(5) 1 calc R U P C 2
H68H H 0.533498 0.432986 0.177723 0.043 Uiso 0.193(5) 1 calc R U P C 2
H68I H 0.557521 0.404030 0.219504 0.043 Uiso 0.193(5) 1 calc R U P C 2
C66I C 0.55634(11) 0.50713(15) 0.17886(13) 0.0285(5) Uani 0.807(5) 1 d D . P C
1
H66D H 0.580532 0.505068 0.163513 0.043 Uiso 0.807(5) 1 calc R U P C 1
H66E H 0.550160 0.541503 0.184180 0.043 Uiso 0.807(5) 1 calc R U P C 1
H66F H 0.534065 0.492054 0.159494 0.043 Uiso 0.807(5) 1 calc R U P C 1
C66J C 0.5653(5) 0.5295(5) 0.2018(6) 0.0285(5) Uani 0.193(5) 1 d D . P C 2
H66G H 0.589319 0.530801 0.186207 0.043 Uiso 0.193(5) 1 calc R U P C 2
H66H H 0.566059 0.555778 0.224558 0.043 Uiso 0.193(5) 1 calc R U P C 2
H66I H 0.541666 0.533450 0.179354 0.043 Uiso 0.193(5) 1 calc R U P C 2
C67I C 0.60015(11) 0.50172(17) 0.25452(14) 0.0285(5) Uani 0.807(5) 1 d D . P C
1
H67D H 0.606294 0.483266 0.283049 0.043 Uiso 0.807(5) 1 calc R U P C 1
H67E H 0.594688 0.535854 0.261703 0.043 Uiso 0.807(5) 1 calc R U P C 1
H67F H 0.622940 0.500246 0.236754 0.043 Uiso 0.807(5) 1 calc R U P C 1
C67J C 0.6028(4) 0.4761(7) 0.2626(5) 0.0285(5) Uani 0.193(5) 1 d D . P C 2
H67G H 0.606693 0.442331 0.273228 0.043 Uiso 0.193(5) 1 calc R U P C 2
H67H H 0.599858 0.497452 0.288728 0.043 Uiso 0.193(5) 1 calc R U P C 2
H67I H 0.625947 0.486560 0.247775 0.043 Uiso 0.193(5) 1 calc R U P C 2
Fe1D Fe 0.17576(2) 0.54740(2) -0.10300(2) 0.01796(9) Uani 1 1 d . . . . .
O1D O 0.17167(6) 0.48036(7) -0.13043(7) 0.0241(4) Uani 1 1 d . . . . .
O2D O 0.15292(7) 0.68073(7) 0.00098(8) 0.0285(5) Uani 1 1 d . . . . .
O3D O 0.12173(6) 0.56996(7) -0.12945(7) 0.0211(4) Uani 1 1 d . . . . .
O4D O 0.31627(6) 0.50450(8) -0.09575(8) 0.0287(4) Uani 1 1 d . . . . .
N1D N 0.15062(7) 0.51550(9) -0.05473(8) 0.0217(5) Uani 1 1 d . . . . .
N2D N 0.17493(7) 0.60557(9) -0.06037(8) 0.0208(5) Uani 1 1 d . . . . .
N3D N 0.19109(7) 0.57392(8) -0.16054(8) 0.0204(5) Uani 1 1 d . . . . .
N4D N 0.23480(7) 0.53338(8) -0.09128(8) 0.0208(5) Uani 1 1 d . . . . .
C1D C 0.13495(9) 0.54649(11) -0.02473(10) 0.0223(6) Uani 1 1 d . . . . .
C2D C 0.10636(9) 0.53664(11) 0.00780(11) 0.0281(6) Uani 1 1 d . . . . .
H2D H 0.094540 0.505270 0.009050 0.034 Uiso 1 1 calc R U . . .
C3D C 0.09668(11) 0.57355(12) 0.03681(12) 0.0343(7) Uani 1 1 d . . . . .
H3D H 0.078587 0.566509 0.058353 0.041 Uiso 1 1 calc R U . . .
C4D C 0.11297(11) 0.62243(12) 0.03568(12) 0.0332(7) Uani 1 1 d . . . . .
H4D H 0.106244 0.646723 0.056530 0.040 Uiso 1 1 calc R U . . .
C5D C 0.13859(9) 0.63291(11) 0.00347(10) 0.0246(6) Uani 1 1 d . . . . .
C6D C 0.15008(9) 0.59642(10) -0.02788(10) 0.0217(5) Uani 1 1 d . . . . .
C7D C 0.16290(9) 0.44686(11) -0.10014(11) 0.0251(6) Uani 1 1 d . . . . .
C8D C 0.16789(10) 0.39424(11) -0.10636(11) 0.0297(7) Uani 1 1 d . . . . .
C9D C 0.15424(10) 0.36330(11) -0.07323(12) 0.0328(7) Uani 1 1 d . . . . .
H9D H 0.156508 0.329094 -0.077608 0.039 Uiso 1 1 calc R U . . .
C10D C 0.13709(10) 0.37954(11) -0.03315(11) 0.0317(7) Uani 1 1 d . . . . .
C11D C 0.13484(9) 0.43040(11) -0.02578(10) 0.0265(6) Uani 1 1 d . . . . .
H11D H 0.124823 0.442456 0.000928 0.032 Uiso 1 1 calc R U . . .
C12D C 0.14770(9) 0.46387(10) -0.05869(10) 0.0234(6) Uani 1 1 d . . . . .
C13D C 0.18963(8) 0.65443(10) -0.06274(10) 0.0199(5) Uani 1 1 d . . . . .
C14D C 0.17844(9) 0.69159(11) -0.03242(9) 0.0229(6) Uani 1 1 d . . . . .
C15D C 0.19214(10) 0.74086(10) -0.03460(10) 0.0246(6) Uani 1 1 d . . . . .
C16D C 0.21756(9) 0.75128(10) -0.06868(10) 0.0239(6) Uani 1 1 d . . . . .
H16D H 0.226960 0.783776 -0.070968 0.029 Uiso 1 1 calc R U . . .
C17D C 0.22965(9) 0.71580(11) -0.09947(10) 0.0234(6) Uani 1 1 d . . . . .
C18D C 0.21587(9) 0.66703(10) -0.09552(9) 0.0217(5) Uani 1 1 d . . . . .
H18D H 0.224296 0.642448 -0.115061 0.026 Uiso 1 1 calc R U . . .
C19D C 0.18874(11) 0.37506(12) -0.14789(13) 0.0343(7) Uani 1 1 d . . . . .
C20D C 0.23107(11) 0.39872(14) -0.14733(14) 0.0444(9) Uani 1 1 d . . . . .
H20J H 0.243844 0.386382 -0.173318 0.067 Uiso 1 1 calc R U . . .
H20K H 0.247423 0.390260 -0.118646 0.067 Uiso 1 1 calc R U . . .
H20L H 0.228393 0.434317 -0.149667 0.067 Uiso 1 1 calc R U . . .
C21D C 0.19453(14) 0.31791(13) -0.14564(15) 0.0493(10) Uani 1 1 d . . . . .
H21J H 0.168479 0.301998 -0.146268 0.074 Uiso 1 1 calc R U . . .
H21K H 0.211203 0.309196 -0.117251 0.074 Uiso 1 1 calc R U . . .
H21L H 0.207500 0.307018 -0.172011 0.074 Uiso 1 1 calc R U . . .
C22D C 0.16202(12) 0.38727(12) -0.19366(12) 0.0391(8) Uani 1 1 d . . . . .
H22J H 0.135795 0.372044 -0.193397 0.059 Uiso 1 1 calc R U . . .
H22K H 0.174686 0.374658 -0.219625 0.059 Uiso 1 1 calc R U . . .
H22L H 0.158873 0.422771 -0.196604 0.059 Uiso 1 1 calc R U . . .
C23D C 0.12242(13) 0.34155(13) 0.00088(13) 0.0426(9) Uani 1 1 d . . . . .
C24D C 0.15798(15) 0.30983(15) 0.02259(17) 0.0681(16) Uani 1 1 d . . . . .
H24J H 0.170769 0.293921 -0.001770 0.102 Uiso 1 1 calc R U . . .
H24K H 0.148166 0.284896 0.042417 0.102 Uiso 1 1 calc R U . . .
H24L H 0.177402 0.330713 0.040770 0.102 Uiso 1 1 calc R U . . .
C25D C 0.10267(19) 0.36639(16) 0.04014(15) 0.0716(16) Uani 1 1 d . . . . .
H25J H 0.122106 0.387726 0.057755 0.107 Uiso 1 1 calc R U . . .
H25K H 0.093689 0.341270 0.060372 0.107 Uiso 1 1 calc R U . . .
H25L H 0.079771 0.385840 0.027032 0.107 Uiso 1 1 calc R U . . .
C26D C 0.09055(13) 0.30661(14) -0.02558(14) 0.0503(10) Uani 1 1 d . . . . .
H26J H 0.068695 0.326127 -0.041128 0.075 Uiso 1 1 calc R U . . .
H26K H 0.080052 0.284345 -0.003775 0.075 Uiso 1 1 calc R U . . .
H26L H 0.103081 0.287617 -0.048286 0.075 Uiso 1 1 calc R U . . .
C27D C 0.17907(11) 0.78172(11) -0.00178(10) 0.0282(6) Uani 1 1 d . . . . .
C28D C 0.19207(12) 0.76767(11) 0.04973(11) 0.0359(8) Uani 1 1 d . . . . .
H28J H 0.177266 0.738695 0.057652 0.054 Uiso 1 1 calc R U . . .
H28K H 0.186334 0.794945 0.069557 0.054 Uiso 1 1 calc R U . . .
H28L H 0.220711 0.760628 0.054062 0.054 Uiso 1 1 calc R U . . .
C29D C 0.20001(11) 0.83189(11) -0.00987(11) 0.0330(7) Uani 1 1 d . . . . .
H29J H 0.228953 0.828143 -0.003125 0.050 Uiso 1 1 calc R U . . .
H29K H 0.190698 0.856793 0.010359 0.050 Uiso 1 1 calc R U . . .
H29L H 0.193402 0.841933 -0.041865 0.050 Uiso 1 1 calc R U . . .
C30D C 0.13296(11) 0.78967(12) -0.01061(13) 0.0375(8) Uani 1 1 d . . . . .
H30J H 0.125536 0.798847 -0.042707 0.056 Uiso 1 1 calc R U . . .
H30K H 0.125190 0.815779 0.009377 0.056 Uiso 1 1 calc R U . . .
H30L H 0.119271 0.759357 -0.004022 0.056 Uiso 1 1 calc R U . . .
C31D C 0.25688(10) 0.72829(11) -0.13750(11) 0.0269(6) Uani 1 1 d . . . . .
C32D C 0.26817(10) 0.78420(12) -0.13673(11) 0.0325(7) Uani 1 1 d . . . . .
H32P H 0.283843 0.791320 -0.161987 0.049 Uiso 1 1 calc R U . . .
H32Q H 0.283923 0.792136 -0.107517 0.049 Uiso 1 1 calc R U . . .
H32R H 0.243781 0.803901 -0.140215 0.049 Uiso 1 1 calc R U . . .
C33D C 0.29576(10) 0.69702(12) -0.13017(12) 0.0351(7) Uani 1 1 d . . . . .
H33P H 0.288834 0.662241 -0.132008 0.053 Uiso 1 1 calc R U . . .
H33Q H 0.310066 0.704175 -0.099949 0.053 Uiso 1 1 calc R U . . .
H33R H 0.312773 0.705001 -0.153957 0.053 Uiso 1 1 calc R U . . .
C34D C 0.23353(11) 0.71680(12) -0.18565(11) 0.0339(7) Uani 1 1 d . . . . .
H34M H 0.226019 0.682200 -0.187105 0.051 Uiso 1 1 calc R U . . .
H34N H 0.250533 0.724002 -0.209644 0.051 Uiso 1 1 calc R U . . .
H34O H 0.209454 0.737026 -0.190265 0.051 Uiso 1 1 calc R U . . .
C35D C 0.22986(9) 0.56425(10) -0.16924(10) 0.0242(6) Uani 1 1 d . . . . .
C36D C 0.24994(10) 0.57441(12) -0.20937(11) 0.0329(7) Uani 1 1 d . . . . .
H36D H 0.235827 0.589581 -0.235452 0.039 Uiso 1 1 calc R U . . .
C37D C 0.29040(11) 0.56172(14) -0.20953(12) 0.0395(8) Uani 1 1 d . . . . .
H37D H 0.303155 0.568789 -0.235896 0.047 Uiso 1 1 calc R U . . .
C38D C 0.31288(10) 0.53842(13) -0.17102(12) 0.0348(7) Uani 1 1 d . . . . .
H38D H 0.340064 0.530160 -0.172027 0.042 Uiso 1 1 calc R U . . .
C39D C 0.29448(9) 0.52815(11) -0.13241(11) 0.0263(6) Uani 1 1 d . . . . .
C40D C 0.25306(9) 0.54125(10) -0.12959(10) 0.0225(6) Uani 1 1 d . . . . .
C41D C 0.12301(8) 0.59740(9) -0.16681(9) 0.0187(5) Uani 1 1 d . . . . .
C42D C 0.08937(8) 0.62673(9) -0.18683(10) 0.0196(5) Uani 1 1 d . . . . .
C43D C 0.09271(8) 0.64894(9) -0.22947(10) 0.0204(5) Uani 1 1 d . . . . .
H43D H 0.070807 0.667669 -0.243103 0.024 Uiso 1 1 calc R U . . .
C44D C 0.12752(9) 0.64495(10) -0.25383(9) 0.0202(5) Uani 1 1 d . . . . .
C45D C 0.16082(9) 0.61979(10) -0.23261(10) 0.0222(6) Uani 1 1 d . . . . .
H45D H 0.184200 0.617522 -0.247561 0.027 Uiso 1 1 calc R U . . .
C46D C 0.16000(8) 0.59731(10) -0.18840(10) 0.0197(5) Uani 1 1 d . . . . .
C47D C 0.25762(8) 0.51033(10) -0.05320(10) 0.0210(5) Uani 1 1 d . . . . .
C48D C 0.29795(9) 0.49517(10) -0.05608(10) 0.0220(5) Uani 1 1 d . . . . .
C49D C 0.32126(9) 0.47069(10) -0.01907(10) 0.0231(6) Uani 1 1 d . . . . .
C50D C 0.30259(9) 0.46306(10) 0.02100(10) 0.0236(6) Uani 1 1 d . . . . .
H50D H 0.317119 0.446218 0.045811 0.028 Uiso 1 1 calc R U . . .
C51D C 0.26301(9) 0.47926(10) 0.02636(10) 0.0228(6) Uani 1 1 d . . . . .
C52D C 0.24118(8) 0.50259(10) -0.01152(10) 0.0206(5) Uani 1 1 d . . . . .
H52D H 0.214814 0.513366 -0.008988 0.025 Uiso 1 1 calc R U . . .
C53D C 0.05111(9) 0.63179(10) -0.16167(10) 0.0225(6) Uani 1 1 d . . . . .
C54D C 0.06292(10) 0.65306(12) -0.11234(11) 0.0296(6) Uani 1 1 d . . . . .
H54J H 0.081685 0.630826 -0.094840 0.044 Uiso 1 1 calc R U . . .
H54K H 0.038975 0.656543 -0.096738 0.044 Uiso 1 1 calc R U . . .
H54L H 0.075488 0.685103 -0.114659 0.044 Uiso 1 1 calc R U . . .
C55D C 0.01931(9) 0.66644(11) -0.18774(11) 0.0279(6) Uani 1 1 d . . . . .
H55J H 0.030859 0.699023 -0.190362 0.042 Uiso 1 1 calc R U . . .
H55K H -0.003928 0.668662 -0.170756 0.042 Uiso 1 1 calc R U . . .
H55L H 0.011088 0.653333 -0.218427 0.042 Uiso 1 1 calc R U . . .
C56D C 0.03086(9) 0.58038(11) -0.15829(12) 0.0287(6) Uani 1 1 d . . . . .
H56J H 0.022527 0.567902 -0.189184 0.043 Uiso 1 1 calc R U . . .
H56K H 0.007507 0.583574 -0.141609 0.043 Uiso 1 1 calc R U . . .
H56L H 0.049931 0.557636 -0.141963 0.043 Uiso 1 1 calc R U . . .
C57D C 0.12742(9) 0.66948(11) -0.30174(10) 0.0240(6) Uani 1 1 d . . . . .
C58D C 0.12497(10) 0.72641(10) -0.29606(11) 0.0272(6) Uani 1 1 d . . . . .
H58J H 0.124515 0.742053 -0.326121 0.041 Uiso 1 1 calc R U . . .
H58K H 0.148256 0.737864 -0.275856 0.041 Uiso 1 1 calc R U . . .
H58L H 0.100617 0.734837 -0.282672 0.041 Uiso 1 1 calc R U . . .
C59D C 0.16622(10) 0.65727(11) -0.32415(10) 0.0275(6) Uani 1 1 d . . . . .
H59J H 0.168485 0.621797 -0.327586 0.041 Uiso 1 1 calc R U . . .
H59K H 0.189542 0.669554 -0.304517 0.041 Uiso 1 1 calc R U . . .
H59L H 0.164842 0.672836 -0.354326 0.041 Uiso 1 1 calc R U . . .
C60D C 0.09062(9) 0.65083(11) -0.33487(10) 0.0274(6) Uani 1 1 d . . . . .
H60J H 0.092386 0.615309 -0.338342 0.041 Uiso 1 1 calc R U . . .
H60K H 0.090573 0.666473 -0.364872 0.041 Uiso 1 1 calc R U . . .
H60L H 0.065957 0.659073 -0.322034 0.041 Uiso 1 1 calc R U . . .
C61D C 0.36517(9) 0.45381(11) -0.02299(10) 0.0260(6) Uani 1 1 d . . . . .
C62D C 0.39249(9) 0.49921(12) -0.02826(14) 0.0363(7) Uani 1 1 d . . . . .
H62J H 0.381810 0.518119 -0.055257 0.054 Uiso 1 1 calc R U . . .
H62K H 0.419528 0.488153 -0.031951 0.054 Uiso 1 1 calc R U . . .
H62L H 0.393241 0.519778 -0.000868 0.054 Uiso 1 1 calc R U . . .
C63D C 0.38282(10) 0.42571(13) 0.02087(11) 0.0351(7) Uani 1 1 d . . . . .
H63J H 0.382616 0.446991 0.047665 0.053 Uiso 1 1 calc R U . . .
H63K H 0.410271 0.415884 0.017761 0.053 Uiso 1 1 calc R U . . .
H63L H 0.366666 0.396595 0.024756 0.053 Uiso 1 1 calc R U . . .
C64D C 0.36668(10) 0.41846(11) -0.06493(10) 0.0288(6) Uani 1 1 d . . . . .
H64J H 0.347417 0.391937 -0.063218 0.043 Uiso 1 1 calc R U . . .
H64K H 0.393539 0.404738 -0.064196 0.043 Uiso 1 1 calc R U . . .
H64L H 0.360009 0.436685 -0.093505 0.043 Uiso 1 1 calc R U . . .
C65D C 0.24502(9) 0.46834(11) 0.07190(10) 0.0252(6) Uani 1 1 d . . . . .
C66D C 0.27241(10) 0.48960(13) 0.11367(11) 0.0327(7) Uani 1 1 d . . . . .
H66M H 0.272290 0.525364 0.111955 0.049 Uiso 1 1 calc R U . . .
H66N H 0.299669 0.477556 0.113111 0.049 Uiso 1 1 calc R U . . .
H66O H 0.262468 0.479237 0.142177 0.049 Uiso 1 1 calc R U . . .
C67D C 0.20247(10) 0.49051(13) 0.07217(11) 0.0348(7) Uani 1 1 d . . . . .
H67M H 0.192020 0.481732 0.100819 0.052 Uiso 1 1 calc R U . . .
H67N H 0.184785 0.477566 0.046153 0.052 Uiso 1 1 calc R U . . .
H67O H 0.203906 0.526165 0.069712 0.052 Uiso 1 1 calc R U . . .
C68D C 0.24162(12) 0.41126(13) 0.07853(13) 0.0401(8) Uani 1 1 d . . . . .
H68M H 0.228252 0.404527 0.105726 0.060 Uiso 1 1 calc R U . . .
H68N H 0.268361 0.396849 0.082502 0.060 Uiso 1 1 calc R U . . .
H68O H 0.226140 0.396994 0.051485 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A O1A 1.9971(18) . ?
Fe1A O3A 2.0125(19) . ?
Fe1A N1A 2.072(2) . ?
Fe1A N2A 2.126(2) . ?
Fe1A N3A 2.078(2) . ?
Fe1A N4A 2.146(2) . ?
O1A C8A 1.303(3) . ?
O2A C5A 1.368(3) . ?
O2A C14A 1.386(4) . ?
O3A C41A 1.303(3) . ?
O4A C39A 1.371(3) . ?
O4A C48A 1.389(3) . ?
N1A C1A 1.349(4) . ?
N1A C7A 1.365(4) . ?
N2A C6A 1.336(4) . ?
N2A C13A 1.394(3) . ?
N3A C35A 1.344(4) . ?
N3A C46A 1.367(4) . ?
N4A C40A 1.335(4) . ?
N4A C47A 1.381(4) . ?
C1A C2A 1.415(4) . ?
C1A C6A 1.455(4) . ?
C32E H32J 0.9600 . ?
C32E H32K 0.9600 . ?
C32E H32L 0.9600 . ?
C32E C31A 1.468(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.366(4) . ?
C33E H33J 0.9600 . ?
C33E H33K 0.9600 . ?
C33E H33L 0.9600 . ?
C33E C31A 1.677(10) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.423(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.360(4) . ?
C5A C6A 1.424(4) . ?
C7A C8A 1.445(4) . ?
C7A C12A 1.417(4) . ?
C8A C9A 1.432(4) . ?
C9A C10A 1.383(4) . ?
C9A C19A 1.529(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.414(4) . ?
C11A C12A 1.373(4) . ?
C11A C23A 1.538(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.400(4) . ?
C13A C18A 1.400(4) . ?
C14A C15A 1.405(4) . ?
C15A C16A 1.392(5) . ?
C15A C27A 1.535(4) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.395(5) . ?
C17A C18A 1.385(4) . ?
C17A C31A 1.538(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.536(4) . ?
C19A C21A 1.535(4) . ?
C19A C22A 1.544(4) . ?
C20A H20G 0.9600 . ?
C20A H20H 0.9600 . ?
C20A H20I 0.9600 . ?
C21A H21G 0.9600 . ?
C21A H21H 0.9600 . ?
C21A H21I 0.9600 . ?
C22A H22G 0.9600 . ?
C22A H22H 0.9600 . ?
C22A H22I 0.9600 . ?
C23A C24A 1.542(5) . ?
C23A C25A 1.535(5) . ?
C23A C26A 1.542(4) . ?
C24A H24G 0.9600 . ?
C24A H24H 0.9600 . ?
C24A H24I 0.9600 . ?
C25A H25G 0.9600 . ?
C25A H25H 0.9600 . ?
C25A H25I 0.9600 . ?
C26A H26G 0.9600 . ?
C26A H26H 0.9600 . ?
C26A H26I 0.9600 . ?
C27A C28A 1.541(4) . ?
C27A C29A 1.541(4) . ?
C27A C30A 1.532(4) . ?
C28A H28G 0.9600 . ?
C28A H28H 0.9600 . ?
C28A H28I 0.9600 . ?
C29A H29G 0.9600 . ?
C29A H29H 0.9600 . ?
C29A H29I 0.9600 . ?
C30A H30G 0.9600 . ?
C30A H30H 0.9600 . ?
C30A H30I 0.9600 . ?
C31A C32F 1.641(8) . ?
C31A C33F 1.467(7) . ?
C31A C34A 1.500(4) . ?
C32F H32M 0.9600 . ?
C32F H32N 0.9600 . ?
C32F H32O 0.9600 . ?
C33F H33M 0.9600 . ?
C33F H33N 0.9600 . ?
C33F H33O 0.9600 . ?
C34A H34J 0.9600 . ?
C34A H34K 0.9600 . ?
C34A H34L 0.9600 . ?
C35A C36A 1.430(4) . ?
C35A C40A 1.444(4) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.371(4) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.417(4) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.366(4) . ?
C39A C40A 1.428(4) . ?
C41A C42A 1.428(4) . ?
C41A C46A 1.441(4) . ?
C42A C43A 1.385(4) . ?
C42A C53A 1.529(4) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.417(4) . ?
C44A C45A 1.374(4) . ?
C44A C57A 1.533(4) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.418(4) . ?
C47A C48A 1.407(4) . ?
C47A C52A 1.407(4) . ?
C48A C49A 1.394(4) . ?
C49A C50A 1.398(4) . ?
C49A C61A 1.537(4) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.405(4) . ?
C51A C52A 1.380(4) . ?
C51A C65A 1.533(4) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.534(4) . ?
C53A C55A 1.540(4) . ?
C53A C56A 1.539(4) . ?
C54A H54G 0.9600 . ?
C54A H54H 0.9600 . ?
C54A H54I 0.9600 . ?
C55A H55G 0.9600 . ?
C55A H55H 0.9600 . ?
C55A H55I 0.9600 . ?
C56A H56G 0.9600 . ?
C56A H56H 0.9600 . ?
C56A H56I 0.9600 . ?
C57A C58A 1.537(4) . ?
C57A C59A 1.530(5) . ?
C57A C60A 1.539(4) . ?
C58A H58G 0.9600 . ?
C58A H58H 0.9600 . ?
C58A H58I 0.9600 . ?
C59A H59G 0.9600 . ?
C59A H59H 0.9600 . ?
C59A H59I 0.9600 . ?
C60A H60G 0.9600 . ?
C60A H60H 0.9600 . ?
C60A H60I 0.9600 . ?
C61A C62A 1.543(4) . ?
C61A C63A 1.522(4) . ?
C61A C64A 1.537(4) . ?
C62A H62G 0.9600 . ?
C62A H62H 0.9600 . ?
C62A H62I 0.9600 . ?
C63A H63G 0.9600 . ?
C63A H63H 0.9600 . ?
C63A H63I 0.9600 . ?
C64A H64G 0.9600 . ?
C64A H64H 0.9600 . ?
C64A H64I 0.9600 . ?
C65A C66A 1.536(4) . ?
C65A C67A 1.531(4) . ?
C65A C68A 1.535(4) . ?
C66A H66J 0.9600 . ?
C66A H66K 0.9600 . ?
C66A H66L 0.9600 . ?
C67A H67J 0.9600 . ?
C67A H67K 0.9600 . ?
C67A H67L 0.9600 . ?
C68A H68J 0.9600 . ?
C68A H68K 0.9600 . ?
C68A H68L 0.9600 . ?
Fe1B O1B 2.010(2) . ?
Fe1B O3B 2.0075(19) . ?
Fe1B N1B 2.064(2) . ?
Fe1B N2B 2.141(2) . ?
Fe1B N3B 2.093(2) . ?
Fe1B N4B 2.136(2) . ?
O1B C7B 1.306(4) . ?
O2B C5B 1.372(4) . ?
O2B C14B 1.381(4) . ?
O3B C41B 1.296(3) . ?
O4B C39B 1.373(4) . ?
O4B C48B 1.381(3) . ?
N1B C1B 1.344(4) . ?
N1B C12B 1.369(4) . ?
N2B C6B 1.340(4) . ?
N2B C13B 1.394(4) . ?
N3B C35B 1.348(4) . ?
N3B C46B 1.363(4) . ?
N4B C40B 1.335(4) . ?
N4B C47B 1.392(4) . ?
C1B C2B 1.415(4) . ?
C1B C6B 1.452(4) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.368(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.416(5) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.359(5) . ?
C5B C6B 1.420(4) . ?
C7B C8B 1.438(4) . ?
C7B C12B 1.434(4) . ?
C8B C9B 1.385(5) . ?
C8B C19B 1.529(4) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.411(5) . ?
C10B C11B 1.377(4) . ?
C10B C23B 1.537(4) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.411(4) . ?
C13B C14B 1.406(4) . ?
C13B C18B 1.391(4) . ?
C14B C15B 1.402(4) . ?
C15B C16B 1.394(5) . ?
C15B C27B 1.537(5) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.400(5) . ?
C17B C18B 1.391(5) . ?
C17B C31B 1.542(5) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.538(5) . ?
C19B C21B 1.536(5) . ?
C19B C22B 1.531(5) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C23B C24B 1.544(5) . ?
C23B C25B 1.518(5) . ?
C23B C26B 1.527(5) . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C27B C28B 1.540(5) . ?
C27B C29B 1.535(4) . ?
C27B C30B 1.543(5) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C31B C32G 1.468(7) . ?
C31B C32H 1.526(10) . ?
C31B C33G 1.597(6) . ?
C31B C33H 1.458(8) . ?
C31B C34G 1.531(7) . ?
C31B C34H 1.607(8) . ?
C32G H32A 0.9600 . ?
C32G H32B 0.9600 . ?
C32G H32C 0.9600 . ?
C32H H32D 0.9600 . ?
C32H H32E 0.9600 . ?
C32H H32F 0.9600 . ?
C33G H33A 0.9600 . ?
C33G H33B 0.9600 . ?
C33G H33C 0.9600 . ?
C33H H33D 0.9600 . ?
C33H H33E 0.9600 . ?
C33H H33F 0.9600 . ?
C34G H34A 0.9600 . ?
C34G H34B 0.9600 . ?
C34G H34C 0.9600 . ?
C34H H34D 0.9600 . ?
C34H H34E 0.9600 . ?
C34H H34F 0.9600 . ?
C35B C36B 1.421(4) . ?
C35B C40B 1.453(4) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.382(4) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.415(5) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.362(4) . ?
C39B C40B 1.425(4) . ?
C41B C42B 1.432(4) . ?
C41B C46B 1.450(4) . ?
C42B C43B 1.379(4) . ?
C42B C53B 1.531(4) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.421(4) . ?
C44B C45B 1.376(4) . ?
C44B C57B 1.528(4) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.406(4) . ?
C47B C48B 1.406(4) . ?
C47B C52B 1.386(4) . ?
C48B C49B 1.398(4) . ?
C49B C50B 1.399(4) . ?
C49B C61B 1.541(4) . ?
C50B H50B 0.9300 . ?
C50B C51B 1.394(4) . ?
C51B C52B 1.394(4) . ?
C51B C65B 1.534(4) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.549(4) . ?
C53B C55B 1.536(4) . ?
C53B C56B 1.538(4) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C57B C58B 1.536(4) . ?
C57B C59B 1.542(4) . ?
C57B C60B 1.535(4) . ?
C58B H58A 0.9600 . ?
C58B H58B 0.9600 . ?
C58B H58C 0.9600 . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?
C61B C62B 1.543(4) . ?
C61B C63B 1.530(4) . ?
C61B C64B 1.536(4) . ?
C62B H62A 0.9600 . ?
C62B H62B 0.9600 . ?
C62B H62C 0.9600 . ?
C63B H63A 0.9600 . ?
C63B H63B 0.9600 . ?
C63B H63C 0.9600 . ?
C64B H64A 0.9600 . ?
C64B H64B 0.9600 . ?
C64B H64C 0.9600 . ?
C65B C66B 1.530(4) . ?
C65B C67B 1.539(4) . ?
C65B C68B 1.525(4) . ?
C66B H66A 0.9600 . ?
C66B H66B 0.9600 . ?
C66B H66C 0.9600 . ?
C67B H67A 0.9600 . ?
C67B H67B 0.9600 . ?
C67B H67C 0.9600 . ?
C68B H68A 0.9600 . ?
C68B H68B 0.9600 . ?
C68B H68C 0.9600 . ?
Fe1C O1C 2.0014(18) . ?
Fe1C O3C 2.0196(19) . ?
Fe1C N1C 2.076(2) . ?
Fe1C N2C 2.128(2) . ?
Fe1C N3C 2.085(2) . ?
Fe1C N4C 2.157(2) . ?
O1C C1C 1.305(3) . ?
O2C C11C 1.374(3) . ?
O2C C14C 1.382(3) . ?
O3C C41C 1.308(3) . ?
O4C C39C 1.375(3) . ?
O4C C48C 1.382(3) . ?
N1C C6C 1.370(4) . ?
N1C C7C 1.350(4) . ?
N2C C12C 1.333(4) . ?
N2C C13C 1.391(4) . ?
N3C C35C 1.347(4) . ?
N3C C46C 1.362(4) . ?
N4C C40C 1.337(4) . ?
N4C C47C 1.383(4) . ?
C1C C2C 1.430(4) . ?
C1C C6C 1.438(4) . ?
C2C C3C 1.379(4) . ?
C2C C19C 1.534(4) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.418(5) . ?
C4C C5C 1.377(4) . ?
C4C C23C 1.535(4) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.410(4) . ?
C7C C8C 1.420(4) . ?
C7C C12C 1.457(4) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.378(4) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.410(4) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.367(4) . ?
C11C C12C 1.417(4) . ?
C13C C14C 1.407(4) . ?
C13C C18C 1.397(4) . ?
C14C C15C 1.399(4) . ?
C15C C16C 1.393(4) . ?
C15C C27C 1.532(4) . ?
C16C H16C 0.9300 . ?
C16C C17C 1.407(4) . ?
C17C C18C 1.380(4) . ?
C17C C31C 1.528(4) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.534(5) . ?
C19C C21C 1.535(4) . ?
C19C C22C 1.542(4) . ?
C20C H20D 0.9600 . ?
C20C H20E 0.9600 . ?
C20C H20F 0.9600 . ?
C21C H21D 0.9600 . ?
C21C H21E 0.9600 . ?
C21C H21F 0.9600 . ?
C22C H22D 0.9600 . ?
C22C H22E 0.9600 . ?
C22C H22F 0.9600 . ?
C23C C24C 1.534(5) . ?
C23C C25C 1.530(5) . ?
C23C C26C 1.536(4) . ?
C24C H24D 0.9600 . ?
C24C H24E 0.9600 . ?
C24C H24F 0.9600 . ?
C25C H25D 0.9600 . ?
C25C H25E 0.9600 . ?
C25C H25F 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 0.9600 . ?
C27C C28C 1.536(4) . ?
C27C C29C 1.540(4) . ?
C27C C30C 1.539(4) . ?
C28C H28D 0.9600 . ?
C28C H28E 0.9600 . ?
C28C H28F 0.9600 . ?
C29C H29D 0.9600 . ?
C29C H29E 0.9600 . ?
C29C H29F 0.9600 . ?
C30C H30D 0.9600 . ?
C30C H30E 0.9600 . ?
C30C H30F 0.9600 . ?
C31C C32C 1.543(4) . ?
C31C C33C 1.526(4) . ?
C31C C34C 1.535(4) . ?
C32C H32G 0.9600 . ?
C32C H32H 0.9600 . ?
C32C H32I 0.9600 . ?
C33C H33G 0.9600 . ?
C33C H33H 0.9600 . ?
C33C H33I 0.9600 . ?
C34C H34G 0.9600 . ?
C34C H34H 0.9600 . ?
C34C H34I 0.9600 . ?
C35C C36C 1.418(4) . ?
C35C C40C 1.450(4) . ?
C36C H36C 0.9300 . ?
C36C C37C 1.372(4) . ?
C37C H37C 0.9300 . ?
C37C C38C 1.417(4) . ?
C38C H38C 0.9300 . ?
C38C C39C 1.365(4) . ?
C39C C40C 1.427(4) . ?
C41C C42C 1.431(4) . ?
C41C C46C 1.433(4) . ?
C42C C43C 1.383(4) . ?
C42C C53C 1.535(4) . ?
C43C H43C 0.9300 . ?
C43C C44C 1.418(4) . ?
C44C C45C 1.372(4) . ?
C44C C57C 1.540(4) . ?
C45C H45C 0.9300 . ?
C45C C46C 1.418(4) . ?
C47C C48C 1.410(4) . ?
C47C C52C 1.398(4) . ?
C48C C49C 1.397(4) . ?
C49C C50C 1.395(4) . ?
C49C C61C 1.539(4) . ?
C50C H50C 0.9300 . ?
C50C C51C 1.405(4) . ?
C51C C52C 1.382(4) . ?
C51C C65C 1.535(4) . ?
C52C H52C 0.9300 . ?
C53C C54C 1.532(4) . ?
C53C C55C 1.533(4) . ?
C53C C56C 1.535(4) . ?
C54C H54D 0.9600 . ?
C54C H54E 0.9600 . ?
C54C H54F 0.9600 . ?
C55C H55D 0.9600 . ?
C55C H55E 0.9600 . ?
C55C H55F 0.9600 . ?
C56C H56D 0.9600 . ?
C56C H56E 0.9600 . ?
C56C H56F 0.9600 . ?
C57C C58C 1.536(4) . ?
C57C C59C 1.528(4) . ?
C57C C60C 1.536(4) . ?
C58C H58D 0.9600 . ?
C58C H58E 0.9600 . ?
C58C H58F 0.9600 . ?
C59C H59D 0.9600 . ?
C59C H59E 0.9600 . ?
C59C H59F 0.9600 . ?
C60C H60D 0.9600 . ?
C60C H60E 0.9600 . ?
C60C H60F 0.9600 . ?
C61C C62C 1.544(4) . ?
C61C C63C 1.539(4) . ?
C61C C64C 1.538(4) . ?
C62C H62D 0.9600 . ?
C62C H62E 0.9600 . ?
C62C H62F 0.9600 . ?
C63C H63D 0.9600 . ?
C63C H63E 0.9600 . ?
C63C H63F 0.9600 . ?
C64C H64D 0.9600 . ?
C64C H64E 0.9600 . ?
C64C H64F 0.9600 . ?
C65C C68I 1.554(5) . ?
C65C C68J 1.503(12) . ?
C65C C66I 1.547(4) . ?
C65C C66J 1.521(12) . ?
C65C C67I 1.511(4) . ?
C65C C67J 1.580(12) . ?
C68I H68D 0.9600 . ?
C68I H68E 0.9600 . ?
C68I H68F 0.9600 . ?
C68J H68G 0.9600 . ?
C68J H68H 0.9600 . ?
C68J H68I 0.9600 . ?
C66I H66D 0.9600 . ?
C66I H66E 0.9600 . ?
C66I H66F 0.9600 . ?
C66J H66G 0.9600 . ?
C66J H66H 0.9600 . ?
C66J H66I 0.9600 . ?
C67I H67D 0.9600 . ?
C67I H67E 0.9600 . ?
C67I H67F 0.9600 . ?
C67J H67G 0.9600 . ?
C67J H67H 0.9600 . ?
C67J H67I 0.9600 . ?
Fe1D O1D 1.9613(19) . ?
Fe1D O3D 1.9555(19) . ?
Fe1D N1D 1.903(2) . ?
Fe1D N2D 1.987(2) . ?
Fe1D N3D 1.924(2) . ?
Fe1D N4D 1.979(2) . ?
O1D C7D 1.308(4) . ?
O2D C5D 1.372(4) . ?
O2D C14D 1.383(4) . ?
O3D C41D 1.308(3) . ?
O4D C39D 1.363(4) . ?
O4D C48D 1.377(4) . ?
N1D C1D 1.345(4) . ?
N1D C12D 1.391(4) . ?
N2D C6D 1.338(4) . ?
N2D C13D 1.402(4) . ?
N3D C35D 1.360(4) . ?
N3D C46D 1.379(4) . ?
N4D C40D 1.334(4) . ?
N4D C47D 1.400(4) . ?
C1D C2D 1.431(4) . ?
C1D C6D 1.436(4) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.357(5) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.419(5) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.357(4) . ?
C5D C6D 1.413(4) . ?
C7D C8D 1.434(4) . ?
C7D C12D 1.423(4) . ?
C8D C9D 1.379(5) . ?
C8D C19D 1.537(5) . ?
C9D H9D 0.9300 . ?
C9D C10D 1.412(5) . ?
C10D C11D 1.383(5) . ?
C10D C23D 1.531(5) . ?
C11D H11D 0.9300 . ?
C11D C12D 1.406(4) . ?
C13D C14D 1.403(4) . ?
C13D C18D 1.396(4) . ?
C14D C15D 1.400(4) . ?
C15D C16D 1.393(4) . ?
C15D C27D 1.541(4) . ?
C16D H16D 0.9300 . ?
C16D C17D 1.390(4) . ?
C17D C18D 1.394(4) . ?
C17D C31D 1.534(4) . ?
C18D H18D 0.9300 . ?
C19D C20D 1.536(5) . ?
C19D C21D 1.544(4) . ?
C19D C22D 1.534(5) . ?
C20D H20J 0.9600 . ?
C20D H20K 0.9600 . ?
C20D H20L 0.9600 . ?
C21D H21J 0.9600 . ?
C21D H21K 0.9600 . ?
C21D H21L 0.9600 . ?
C22D H22J 0.9600 . ?
C22D H22K 0.9600 . ?
C22D H22L 0.9600 . ?
C23D C24D 1.525(6) . ?
C23D C25D 1.523(6) . ?
C23D C26D 1.544(5) . ?
C24D H24J 0.9600 . ?
C24D H24K 0.9600 . ?
C24D H24L 0.9600 . ?
C25D H25J 0.9600 . ?
C25D H25K 0.9600 . ?
C25D H25L 0.9600 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27D C28D 1.542(4) . ?
C27D C29D 1.543(4) . ?
C27D C30D 1.532(5) . ?
C28D H28J 0.9600 . ?
C28D H28K 0.9600 . ?
C28D H28L 0.9600 . ?
C29D H29J 0.9600 . ?
C29D H29K 0.9600 . ?
C29D H29L 0.9600 . ?
C30D H30J 0.9600 . ?
C30D H30K 0.9600 . ?
C30D H30L 0.9600 . ?
C31D C32D 1.544(4) . ?
C31D C33D 1.529(5) . ?
C31D C34D 1.537(4) . ?
C32D H32P 0.9600 . ?
C32D H32Q 0.9600 . ?
C32D H32R 0.9600 . ?
C33D H33P 0.9600 . ?
C33D H33Q 0.9600 . ?
C33D H33R 0.9600 . ?
C34D H34M 0.9600 . ?
C34D H34N 0.9600 . ?
C34D H34O 0.9600 . ?
C35D C36D 1.425(4) . ?
C35D C40D 1.438(4) . ?
C36D H36D 0.9300 . ?
C36D C37D 1.382(5) . ?
C37D H37D 0.9300 . ?
C37D C38D 1.407(5) . ?
C38D H38D 0.9300 . ?
C38D C39D 1.356(5) . ?
C39D C40D 1.426(4) . ?
C41D C42D 1.428(4) . ?
C41D C46D 1.436(4) . ?
C42D C43D 1.380(4) . ?
C42D C53D 1.536(4) . ?
C43D H43D 0.9300 . ?
C43D C44D 1.421(4) . ?
C44D C45D 1.373(4) . ?
C44D C57D 1.527(4) . ?
C45D H45D 0.9300 . ?
C45D C46D 1.411(4) . ?
C47D C48D 1.406(4) . ?
C47D C52D 1.390(4) . ?
C48D C49D 1.403(4) . ?
C49D C50D 1.385(4) . ?
C49D C61D 1.539(4) . ?
C50D H50D 0.9300 . ?
C50D C51D 1.405(4) . ?
C51D C52D 1.385(4) . ?
C51D C65D 1.530(4) . ?
C52D H52D 0.9300 . ?
C53D C54D 1.538(4) . ?
C53D C55D 1.533(4) . ?
C53D C56D 1.540(4) . ?
C54D H54J 0.9600 . ?
C54D H54K 0.9600 . ?
C54D H54L 0.9600 . ?
C55D H55J 0.9600 . ?
C55D H55K 0.9600 . ?
C55D H55L 0.9600 . ?
C56D H56J 0.9600 . ?
C56D H56K 0.9600 . ?
C56D H56L 0.9600 . ?
C57D C58D 1.538(4) . ?
C57D C59D 1.538(4) . ?
C57D C60D 1.540(4) . ?
C58D H58J 0.9600 . ?
C58D H58K 0.9600 . ?
C58D H58L 0.9600 . ?
C59D H59J 0.9600 . ?
C59D H59K 0.9600 . ?
C59D H59L 0.9600 . ?
C60D H60J 0.9600 . ?
C60D H60K 0.9600 . ?
C60D H60L 0.9600 . ?
C61D C62D 1.534(4) . ?
C61D C63D 1.526(4) . ?
C61D C64D 1.540(4) . ?
C62D H62J 0.9600 . ?
C62D H62K 0.9600 . ?
C62D H62L 0.9600 . ?
C63D H63J 0.9600 . ?
C63D H63K 0.9600 . ?
C63D H63L 0.9600 . ?
C64D H64J 0.9600 . ?
C64D H64K 0.9600 . ?
C64D H64L 0.9600 . ?
C65D C66D 1.529(4) . ?
C65D C67D 1.529(4) . ?
C65D C68D 1.548(4) . ?
C66D H66M 0.9600 . ?
C66D H66N 0.9600 . ?
C66D H66O 0.9600 . ?
C67D H67M 0.9600 . ?
C67D H67N 0.9600 . ?
C67D H67O 0.9600 . ?
C68D H68M 0.9600 . ?
C68D H68N 0.9600 . ?
C68D H68O 0.9600 . ?

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
O1A Fe1A O3A 111.95(8) . . ?
O1A Fe1A N1A 78.13(9) . . ?
O1A Fe1A N2A 151.41(9) . . ?
O1A Fe1A N3A 96.91(8) . . ?
O1A Fe1A N4A 84.37(8) . . ?
O3A Fe1A N1A 96.61(8) . . ?
O3A Fe1A N2A 84.48(8) . . ?
O3A Fe1A N3A 77.94(8) . . ?
O3A Fe1A N4A 151.12(8) . . ?
N1A Fe1A N2A 76.78(9) . . ?
N1A Fe1A N3A 170.82(9) . . ?
N1A Fe1A N4A 110.39(9) . . ?
N2A Fe1A N4A 91.67(9) . . ?
N3A Fe1A N2A 109.70(9) . . ?
N3A Fe1A N4A 76.48(9) . . ?
C8A O1A Fe1A 115.43(17) . . ?
C5A O2A C14A 119.1(2) . . ?
C41A O3A Fe1A 115.58(17) . . ?
C39A O4A C48A 119.1(2) . . ?
C1A N1A Fe1A 115.10(18) . . ?
C1A N1A C7A 130.1(2) . . ?
C7A N1A Fe1A 114.83(18) . . ?
C6A N2A Fe1A 110.51(18) . . ?
C6A N2A C13A 117.9(2) . . ?
C13A N2A Fe1A 128.73(19) . . ?
C35A N3A Fe1A 115.60(18) . . ?
C35A N3A C46A 130.0(2) . . ?
C46A N3A Fe1A 114.36(18) . . ?
C40A N4A Fe1A 111.27(18) . . ?
C40A N4A C47A 118.1(2) . . ?
C47A N4A Fe1A 129.71(19) . . ?
N1A C1A C2A 129.7(3) . . ?
N1A C1A C6A 112.5(2) . . ?
C2A C1A C6A 117.8(2) . . ?
H32J C32E H32K 109.5 . . ?
H32J C32E H32L 109.5 . . ?
H32K C32E H32L 109.5 . . ?
C31A C32E H32J 109.5 . . ?
C31A C32E H32K 109.5 . . ?
C31A C32E H32L 109.5 . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.5(3) . . ?
C3A C2A H2A 119.8 . . ?
H33J C33E H33K 109.5 . . ?
H33J C33E H33L 109.5 . . ?
H33K C33E H33L 109.5 . . ?
C31A C33E H33J 109.5 . . ?
C31A C33E H33K 109.5 . . ?
C31A C33E H33L 109.5 . . ?
C2A C3A H3A 118.9 . . ?
C2A C3A C4A 122.1(3) . . ?
C4A C3A H3A 118.9 . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A C3A 119.2(3) . . ?
C5A C4A H4A 120.4 . . ?
O2A C5A C6A 119.6(3) . . ?
C4A C5A O2A 119.3(3) . . ?
C4A C5A C6A 121.0(3) . . ?
N2A C6A C1A 118.4(2) . . ?
N2A C6A C5A 122.2(3) . . ?
C5A C6A C1A 119.3(3) . . ?
N1A C7A C8A 111.3(2) . . ?
N1A C7A C12A 128.4(3) . . ?
C12A C7A C8A 120.1(2) . . ?
O1A C8A C7A 118.3(2) . . ?
O1A C8A C9A 122.1(3) . . ?
C9A C8A C7A 119.5(3) . . ?
C8A C9A C19A 120.2(3) . . ?
C10A C9A C8A 116.7(3) . . ?
C10A C9A C19A 122.9(3) . . ?
C9A C10A H10A 117.7 . . ?
C9A C10A C11A 124.5(3) . . ?
C11A C10A H10A 117.7 . . ?
C10A C11A C23A 118.6(3) . . ?
C12A C11A C10A 118.8(3) . . ?
C12A C11A C23A 122.6(3) . . ?
C7A C12A H12A 119.9 . . ?
C11A C12A C7A 120.2(3) . . ?
C11A C12A H12A 119.9 . . ?
N2A C13A C14A 121.4(3) . . ?
N2A C13A C18A 118.9(3) . . ?
C18A C13A C14A 119.7(3) . . ?
O2A C14A C13A 119.7(2) . . ?
O2A C14A C15A 119.2(3) . . ?
C13A C14A C15A 121.0(3) . . ?
C14A C15A C27A 121.4(3) . . ?
C16A C15A C14A 116.5(3) . . ?
C16A C15A C27A 122.0(3) . . ?
C15A C16A H16A 117.9 . . ?
C15A C16A C17A 124.3(3) . . ?
C17A C16A H16A 117.9 . . ?
C16A C17A C31A 122.2(3) . . ?
C18A C17A C16A 117.4(3) . . ?
C18A C17A C31A 120.4(3) . . ?
C13A C18A H18A 119.5 . . ?
C17A C18A C13A 121.1(3) . . ?
C17A C18A H18A 119.5 . . ?
C9A C19A C20A 111.9(2) . . ?
C9A C19A C21A 111.9(3) . . ?
C9A C19A C22A 108.5(3) . . ?
C20A C19A C22A 109.2(3) . . ?
C21A C19A C20A 107.4(3) . . ?
C21A C19A C22A 107.7(3) . . ?
C19A C20A H20G 109.5 . . ?
C19A C20A H20H 109.5 . . ?
C19A C20A H20I 109.5 . . ?
H20G C20A H20H 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C19A C21A H21G 109.5 . . ?
C19A C21A H21H 109.5 . . ?
C19A C21A H21I 109.5 . . ?
H21G C21A H21H 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C19A C22A H22G 109.5 . . ?
C19A C22A H22H 109.5 . . ?
C19A C22A H22I 109.5 . . ?
H22G C22A H22H 109.5 . . ?
H22G C22A H22I 109.5 . . ?
H22H C22A H22I 109.5 . . ?
C11A C23A C24A 108.3(3) . . ?
C11A C23A C26A 109.9(3) . . ?
C24A C23A C26A 109.6(3) . . ?
C25A C23A C11A 112.4(3) . . ?
C25A C23A C24A 108.8(3) . . ?
C25A C23A C26A 107.8(3) . . ?
C23A C24A H24G 109.5 . . ?
C23A C24A H24H 109.5 . . ?
C23A C24A H24I 109.5 . . ?
H24G C24A H24H 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
C23A C25A H25G 109.5 . . ?
C23A C25A H25H 109.5 . . ?
C23A C25A H25I 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
C23A C26A H26G 109.5 . . ?
C23A C26A H26H 109.5 . . ?
C23A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C15A C27A C28A 108.7(2) . . ?
C15A C27A C29A 111.5(3) . . ?
C28A C27A C29A 107.9(3) . . ?
C30A C27A C15A 110.6(2) . . ?
C30A C27A C28A 110.9(3) . . ?
C30A C27A C29A 107.3(3) . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C27A C29A H29G 109.5 . . ?
C27A C29A H29H 109.5 . . ?
C27A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C27A C30A H30G 109.5 . . ?
C27A C30A H30H 109.5 . . ?
C27A C30A H30I 109.5 . . ?
H30G C30A H30H 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C32E C31A C33E 102.7(6) . . ?
C32E C31A C17A 113.3(5) . . ?
C32E C31A C34A 123.3(5) . . ?
C17A C31A C33E 104.8(4) . . ?
C17A C31A C32F 103.0(3) . . ?
C33F C31A C17A 115.2(3) . . ?
C33F C31A C32F 107.1(5) . . ?
C33F C31A C34A 117.1(4) . . ?
C34A C31A C33E 95.7(4) . . ?
C34A C31A C17A 112.7(3) . . ?
C34A C31A C32F 99.2(3) . . ?
C31A C32F H32M 109.5 . . ?
C31A C32F H32N 109.5 . . ?
C31A C32F H32O 109.5 . . ?
H32M C32F H32N 109.5 . . ?
H32M C32F H32O 109.5 . . ?
H32N C32F H32O 109.5 . . ?
C31A C33F H33M 109.5 . . ?
C31A C33F H33N 109.5 . . ?
C31A C33F H33O 109.5 . . ?
H33M C33F H33N 109.5 . . ?
H33M C33F H33O 109.5 . . ?
H33N C33F H33O 109.5 . . ?
C31A C34A H34J 109.5 . . ?
C31A C34A H34K 109.5 . . ?
C31A C34A H34L 109.5 . . ?
H34J C34A H34K 109.5 . . ?
H34J C34A H34L 109.5 . . ?
H34K C34A H34L 109.5 . . ?
N3A C35A C36A 129.0(3) . . ?
N3A C35A C40A 113.1(2) . . ?
C36A C35A C40A 117.9(2) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A C35A 120.1(3) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A H37A 118.9 . . ?
C36A C37A C38A 122.1(3) . . ?
C38A C37A H37A 118.9 . . ?
C37A C38A H38A 120.5 . . ?
C39A C38A C37A 119.0(3) . . ?
C39A C38A H38A 120.5 . . ?
O4A C39A C40A 119.5(2) . . ?
C38A C39A O4A 119.1(2) . . ?
C38A C39A C40A 121.4(3) . . ?
N4A C40A C35A 118.7(2) . . ?
N4A C40A C39A 122.2(2) . . ?
C39A C40A C35A 119.0(2) . . ?
O3A C41A C42A 123.1(3) . . ?
O3A C41A C46A 117.6(2) . . ?
C42A C41A C46A 119.2(2) . . ?
C41A C42A C53A 120.7(3) . . ?
C43A C42A C41A 116.8(3) . . ?
C43A C42A C53A 122.4(3) . . ?
C42A C43A H43A 117.5 . . ?
C42A C43A C44A 124.9(3) . . ?
C44A C43A H43A 117.5 . . ?
C43A C44A C57A 119.1(3) . . ?
C45A C44A C43A 118.1(3) . . ?
C45A C44A C57A 122.8(3) . . ?
C44A C45A H45A 119.8 . . ?
C44A C45A C46A 120.4(3) . . ?
C46A C45A H45A 119.8 . . ?
N3A C46A C41A 112.4(2) . . ?
N3A C46A C45A 126.8(3) . . ?
C45A C46A C41A 120.4(2) . . ?
N4A C47A C48A 121.7(3) . . ?
N4A C47A C52A 119.2(2) . . ?
C52A C47A C48A 119.1(3) . . ?
O4A C48A C47A 119.4(2) . . ?
O4A C48A C49A 118.4(2) . . ?
C49A C48A C47A 122.2(3) . . ?
C48A C49A C50A 115.9(2) . . ?
C48A C49A C61A 122.2(3) . . ?
C50A C49A C61A 121.9(2) . . ?
C49A C50A H50A 117.9 . . ?
C49A C50A C51A 124.2(3) . . ?
C51A C50A H50A 117.9 . . ?
C50A C51A C65A 120.3(2) . . ?
C52A C51A C50A 117.7(3) . . ?
C52A C51A C65A 122.0(2) . . ?
C47A C52A H52A 119.6 . . ?
C51A C52A C47A 120.9(2) . . ?
C51A C52A H52A 119.6 . . ?
C42A C53A C54A 110.9(2) . . ?
C42A C53A C55A 112.6(3) . . ?
C42A C53A C56A 109.0(3) . . ?
C54A C53A C55A 107.0(3) . . ?
C54A C53A C56A 109.6(3) . . ?
C56A C53A C55A 107.7(3) . . ?
C53A C54A H54G 109.5 . . ?
C53A C54A H54H 109.5 . . ?
C53A C54A H54I 109.5 . . ?
H54G C54A H54H 109.5 . . ?
H54G C54A H54I 109.5 . . ?
H54H C54A H54I 109.5 . . ?
C53A C55A H55G 109.5 . . ?
C53A C55A H55H 109.5 . . ?
C53A C55A H55I 109.5 . . ?
H55G C55A H55H 109.5 . . ?
H55G C55A H55I 109.5 . . ?
H55H C55A H55I 109.5 . . ?
C53A C56A H56G 109.5 . . ?
C53A C56A H56H 109.5 . . ?
C53A C56A H56I 109.5 . . ?
H56G C56A H56H 109.5 . . ?
H56G C56A H56I 109.5 . . ?
H56H C56A H56I 109.5 . . ?
C44A C57A C58A 109.0(3) . . ?
C44A C57A C60A 109.2(2) . . ?
C58A C57A C60A 109.3(3) . . ?
C59A C57A C44A 112.3(3) . . ?
C59A C57A C58A 108.8(3) . . ?
C59A C57A C60A 108.2(3) . . ?
C57A C58A H58G 109.5 . . ?
C57A C58A H58H 109.5 . . ?
C57A C58A H58I 109.5 . . ?
H58G C58A H58H 109.5 . . ?
H58G C58A H58I 109.5 . . ?
H58H C58A H58I 109.5 . . ?
C57A C59A H59G 109.5 . . ?
C57A C59A H59H 109.5 . . ?
C57A C59A H59I 109.5 . . ?
H59G C59A H59H 109.5 . . ?
H59G C59A H59I 109.5 . . ?
H59H C59A H59I 109.5 . . ?
C57A C60A H60G 109.5 . . ?
C57A C60A H60H 109.5 . . ?
C57A C60A H60I 109.5 . . ?
H60G C60A H60H 109.5 . . ?
H60G C60A H60I 109.5 . . ?
H60H C60A H60I 109.5 . . ?
C49A C61A C62A 109.7(2) . . ?
C49A C61A C64A 110.0(2) . . ?
C63A C61A C49A 111.6(2) . . ?
C63A C61A C62A 108.0(2) . . ?
C63A C61A C64A 106.9(3) . . ?
C64A C61A C62A 110.7(2) . . ?
C61A C62A H62G 109.5 . . ?
C61A C62A H62H 109.5 . . ?
C61A C62A H62I 109.5 . . ?
H62G C62A H62H 109.5 . . ?
H62G C62A H62I 109.5 . . ?
H62H C62A H62I 109.5 . . ?
C61A C63A H63G 109.5 . . ?
C61A C63A H63H 109.5 . . ?
C61A C63A H63I 109.5 . . ?
H63G C63A H63H 109.5 . . ?
H63G C63A H63I 109.5 . . ?
H63H C63A H63I 109.5 . . ?
C61A C64A H64G 109.5 . . ?
C61A C64A H64H 109.5 . . ?
C61A C64A H64I 109.5 . . ?
H64G C64A H64H 109.5 . . ?
H64G C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C51A C65A C66A 108.5(2) . . ?
C51A C65A C68A 109.5(2) . . ?
C67A C65A C51A 112.0(2) . . ?
C67A C65A C66A 108.0(2) . . ?
C67A C65A C68A 108.2(2) . . ?
C68A C65A C66A 110.6(2) . . ?
C65A C66A H66J 109.5 . . ?
C65A C66A H66K 109.5 . . ?
C65A C66A H66L 109.5 . . ?
H66J C66A H66K 109.5 . . ?
H66J C66A H66L 109.5 . . ?
H66K C66A H66L 109.5 . . ?
C65A C67A H67J 109.5 . . ?
C65A C67A H67K 109.5 . . ?
C65A C67A H67L 109.5 . . ?
H67J C67A H67K 109.5 . . ?
H67J C67A H67L 109.5 . . ?
H67K C67A H67L 109.5 . . ?
C65A C68A H68J 109.5 . . ?
C65A C68A H68K 109.5 . . ?
C65A C68A H68L 109.5 . . ?
H68J C68A H68K 109.5 . . ?
H68J C68A H68L 109.5 . . ?
H68K C68A H68L 109.5 . . ?
O1B Fe1B N1B 78.09(9) . . ?
O1B Fe1B N2B 152.44(9) . . ?
O1B Fe1B N3B 96.73(9) . . ?
O1B Fe1B N4B 85.02(9) . . ?
O3B Fe1B O1B 109.17(9) . . ?
O3B Fe1B N1B 94.87(9) . . ?
O3B Fe1B N2B 84.91(9) . . ?
O3B Fe1B N3B 77.90(9) . . ?
O3B Fe1B N4B 152.14(9) . . ?
N1B Fe1B N2B 77.16(10) . . ?
N1B Fe1B N3B 169.34(10) . . ?
N1B Fe1B N4B 111.79(9) . . ?
N3B Fe1B N2B 109.60(9) . . ?
N3B Fe1B N4B 76.67(9) . . ?
N4B Fe1B N2B 93.04(9) . . ?
C7B O1B Fe1B 115.74(18) . . ?
C5B O2B C14B 118.9(2) . . ?
C41B O3B Fe1B 116.46(18) . . ?
C39B O4B C48B 118.8(2) . . ?
C1B N1B Fe1B 115.8(2) . . ?
C1B N1B C12B 129.0(3) . . ?
C12B N1B Fe1B 115.18(19) . . ?
C6B N2B Fe1B 110.61(19) . . ?
C6B N2B C13B 117.4(3) . . ?
C13B N2B Fe1B 129.6(2) . . ?
C35B N3B Fe1B 115.90(19) . . ?
C35B N3B C46B 129.5(3) . . ?
C46B N3B Fe1B 114.60(19) . . ?
C40B N4B Fe1B 111.93(19) . . ?
C40B N4B C47B 118.1(2) . . ?
C47B N4B Fe1B 129.11(19) . . ?
N1B C1B C2B 129.0(3) . . ?
N1B C1B C6B 113.2(3) . . ?
C2B C1B C6B 117.7(3) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B C1B 120.5(3) . . ?
C3B C2B H2B 119.8 . . ?
C2B C3B H3B 118.8 . . ?
C2B C3B C4B 122.4(3) . . ?
C4B C3B H3B 118.8 . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B C3B 118.4(3) . . ?
C5B C4B H4B 120.8 . . ?
O2B C5B C6B 119.7(3) . . ?
C4B C5B O2B 118.3(3) . . ?
C4B C5B C6B 122.1(3) . . ?
N2B C6B C1B 118.5(3) . . ?
N2B C6B C5B 122.6(3) . . ?
C5B C6B C1B 118.8(3) . . ?
O1B C7B C8B 122.6(3) . . ?
O1B C7B C12B 118.2(3) . . ?
C12B C7B C8B 119.2(3) . . ?
C7B C8B C19B 119.9(3) . . ?
C9B C8B C7B 117.0(3) . . ?
C9B C8B C19B 123.1(3) . . ?
C8B C9B H9B 117.8 . . ?
C8B C9B C10B 124.5(3) . . ?
C10B C9B H9B 117.8 . . ?
C9B C10B C23B 119.9(3) . . ?
C11B C10B C9B 118.1(3) . . ?
C11B C10B C23B 122.0(3) . . ?
C10B C11B H11B 119.5 . . ?
C10B C11B C12B 121.0(3) . . ?
C12B C11B H11B 119.5 . . ?
N1B C12B C7B 111.8(3) . . ?
N1B C12B C11B 127.9(3) . . ?
C11B C12B C7B 120.1(3) . . ?
N2B C13B C14B 121.4(3) . . ?
C18B C13B N2B 119.4(3) . . ?
C18B C13B C14B 119.2(3) . . ?
O2B C14B C13B 119.9(3) . . ?
O2B C14B C15B 117.9(3) . . ?
C15B C14B C13B 122.2(3) . . ?
C14B C15B C27B 121.7(3) . . ?
C16B C15B C14B 116.0(3) . . ?
C16B C15B C27B 122.3(3) . . ?
C15B C16B H16B 118.2 . . ?
C15B C16B C17B 123.7(3) . . ?
C17B C16B H16B 118.2 . . ?
C16B C17B C31B 121.2(3) . . ?
C18B C17B C16B 118.3(3) . . ?
C18B C17B C31B 120.6(3) . . ?
C13B C18B H18B 119.7 . . ?
C17B C18B C13B 120.7(3) . . ?
C17B C18B H18B 119.7 . . ?
C8B C19B C20B 109.1(3) . . ?
C8B C19B C21B 111.6(3) . . ?
C8B C19B C22B 110.4(3) . . ?
C21B C19B C20B 108.3(3) . . ?
C22B C19B C20B 109.8(3) . . ?
C22B C19B C21B 107.6(3) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C10B C23B C24B 108.5(3) . . ?
C25B C23B C10B 112.3(3) . . ?
C25B C23B C24B 108.1(3) . . ?
C25B C23B C26B 109.1(3) . . ?
C26B C23B C10B 109.9(3) . . ?
C26B C23B C24B 108.8(3) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C15B C27B C28B 111.1(3) . . ?
C15B C27B C30B 109.5(3) . . ?
C28B C27B C30B 110.3(3) . . ?
C29B C27B C15B 111.3(3) . . ?
C29B C27B C28B 106.8(3) . . ?
C29B C27B C30B 107.8(3) . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C27B C29B H29A 109.5 . . ?
C27B C29B H29B 109.5 . . ?
C27B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C17B C31B C33G 112.0(3) . . ?
C17B C31B C34H 110.3(4) . . ?
C32G C31B C17B 111.9(4) . . ?
C32G C31B C33G 107.6(5) . . ?
C32G C31B C34G 112.9(5) . . ?
C32H C31B C17B 106.2(4) . . ?
C32H C31B C34H 104.4(6) . . ?
C33H C31B C17B 110.8(5) . . ?
C33H C31B C32H 117.3(7) . . ?
C33H C31B C34H 107.6(6) . . ?
C34G C31B C17B 108.4(4) . . ?
C34G C31B C33G 103.8(5) . . ?
C31B C32G H32A 109.5 . . ?
C31B C32G H32B 109.5 . . ?
C31B C32G H32C 109.5 . . ?
H32A C32G H32B 109.5 . . ?
H32A C32G H32C 109.5 . . ?
H32B C32G H32C 109.5 . . ?
C31B C32H H32D 109.5 . . ?
C31B C32H H32E 109.5 . . ?
C31B C32H H32F 109.5 . . ?
H32D C32H H32E 109.5 . . ?
H32D C32H H32F 109.5 . . ?
H32E C32H H32F 109.5 . . ?
C31B C33G H33A 109.5 . . ?
C31B C33G H33B 109.5 . . ?
C31B C33G H33C 109.5 . . ?
H33A C33G H33B 109.5 . . ?
H33A C33G H33C 109.5 . . ?
H33B C33G H33C 109.5 . . ?
C31B C33H H33D 109.5 . . ?
C31B C33H H33E 109.5 . . ?
C31B C33H H33F 109.5 . . ?
H33D C33H H33E 109.5 . . ?
H33D C33H H33F 109.5 . . ?
H33E C33H H33F 109.5 . . ?
C31B C34G H34A 109.5 . . ?
C31B C34G H34B 109.5 . . ?
C31B C34G H34C 109.5 . . ?
H34A C34G H34B 109.5 . . ?
H34A C34G H34C 109.5 . . ?
H34B C34G H34C 109.5 . . ?
C31B C34H H34D 109.5 . . ?
C31B C34H H34E 109.5 . . ?
C31B C34H H34F 109.5 . . ?
H34D C34H H34E 109.5 . . ?
H34D C34H H34F 109.5 . . ?
H34E C34H H34F 109.5 . . ?
N3B C35B C36B 129.5(3) . . ?
N3B C35B C40B 112.6(3) . . ?
C36B C35B C40B 117.9(3) . . ?
C35B C36B H36B 119.8 . . ?
C37B C36B C35B 120.3(3) . . ?
C37B C36B H36B 119.8 . . ?
C36B C37B H37B 119.1 . . ?
C36B C37B C38B 121.8(3) . . ?
C38B C37B H37B 119.1 . . ?
C37B C38B H38B 120.4 . . ?
C39B C38B C37B 119.2(3) . . ?
C39B C38B H38B 120.4 . . ?
O4B C39B C40B 119.8(3) . . ?
C38B C39B O4B 118.5(3) . . ?
C38B C39B C40B 121.7(3) . . ?
N4B C40B C35B 119.1(3) . . ?
N4B C40B C39B 122.0(3) . . ?
C39B C40B C35B 118.9(3) . . ?
O3B C41B C42B 122.7(3) . . ?
O3B C41B C46B 118.1(2) . . ?
C42B C41B C46B 119.1(2) . . ?
C41B C42B C53B 120.2(2) . . ?
C43B C42B C41B 117.2(3) . . ?
C43B C42B C53B 122.6(3) . . ?
C42B C43B H43B 117.7 . . ?
C42B C43B C44B 124.6(3) . . ?
C44B C43B H43B 117.7 . . ?
C43B C44B C57B 119.1(2) . . ?
C45B C44B C43B 118.1(3) . . ?
C45B C44B C57B 122.9(3) . . ?
C44B C45B H45B 119.5 . . ?
C44B C45B C46B 121.0(3) . . ?
C46B C45B H45B 119.5 . . ?
N3B C46B C41B 112.0(2) . . ?
N3B C46B C45B 128.0(3) . . ?
C45B C46B C41B 120.0(3) . . ?
N4B C47B C48B 121.1(3) . . ?
C52B C47B N4B 119.5(3) . . ?
C52B C47B C48B 119.4(3) . . ?
O4B C48B C47B 120.0(2) . . ?
O4B C48B C49B 118.3(2) . . ?
C49B C48B C47B 121.7(3) . . ?
C48B C49B C50B 116.3(3) . . ?
C48B C49B C61B 121.6(3) . . ?
C50B C49B C61B 122.1(2) . . ?
C49B C50B H50B 118.1 . . ?
C51B C50B C49B 123.8(3) . . ?
C51B C50B H50B 118.1 . . ?
C50B C51B C65B 123.4(2) . . ?
C52B C51B C50B 117.7(3) . . ?
C52B C51B C65B 118.9(3) . . ?
C47B C52B C51B 121.1(3) . . ?
C47B C52B H52B 119.5 . . ?
C51B C52B H52B 119.5 . . ?
C42B C53B C54B 109.2(2) . . ?
C42B C53B C55B 112.2(2) . . ?
C42B C53B C56B 110.6(2) . . ?
C55B C53B C54B 108.0(2) . . ?
C55B C53B C56B 107.1(2) . . ?
C56B C53B C54B 109.6(3) . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C53B C55B H55A 109.5 . . ?
C53B C55B H55B 109.5 . . ?
C53B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C53B C56B H56A 109.5 . . ?
C53B C56B H56B 109.5 . . ?
C53B C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C44B C57B C58B 112.2(2) . . ?
C44B C57B C59B 109.2(2) . . ?
C44B C57B C60B 109.2(2) . . ?
C58B C57B C59B 108.2(2) . . ?
C60B C57B C58B 108.3(3) . . ?
C60B C57B C59B 109.7(2) . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C57B C59B H59A 109.5 . . ?
C57B C59B H59B 109.5 . . ?
C57B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C57B C60B H60A 109.5 . . ?
C57B C60B H60B 109.5 . . ?
C57B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C49B C61B C62B 110.7(2) . . ?
C63B C61B C49B 110.7(2) . . ?
C63B C61B C62B 107.4(3) . . ?
C63B C61B C64B 108.2(2) . . ?
C64B C61B C49B 109.9(2) . . ?
C64B C61B C62B 109.9(2) . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C61B C63B H63A 109.5 . . ?
C61B C63B H63B 109.5 . . ?
C61B C63B H63C 109.5 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C61B C64B H64A 109.5 . . ?
C61B C64B H64B 109.5 . . ?
C61B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C51B C65B C67B 109.1(2) . . ?
C66B C65B C51B 111.7(2) . . ?
C66B C65B C67B 108.5(2) . . ?
C68B C65B C51B 109.4(2) . . ?
C68B C65B C66B 108.7(2) . . ?
C68B C65B C67B 109.3(3) . . ?
C65B C66B H66A 109.5 . . ?
C65B C66B H66B 109.5 . . ?
C65B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
C65B C67B H67A 109.5 . . ?
C65B C67B H67B 109.5 . . ?
C65B C67B H67C 109.5 . . ?
H67A C67B H67B 109.5 . . ?
H67A C67B H67C 109.5 . . ?
H67B C67B H67C 109.5 . . ?
C65B C68B H68A 109.5 . . ?
C65B C68B H68B 109.5 . . ?
C65B C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
O1C Fe1C O3C 111.42(8) . . ?
O1C Fe1C N1C 77.98(9) . . ?
O1C Fe1C N2C 151.37(8) . . ?
O1C Fe1C N3C 96.30(8) . . ?
O1C Fe1C N4C 84.26(8) . . ?
O3C Fe1C N1C 97.94(8) . . ?
O3C Fe1C N2C 85.12(8) . . ?
O3C Fe1C N3C 77.56(8) . . ?
O3C Fe1C N4C 150.68(8) . . ?
N1C Fe1C N2C 76.64(9) . . ?
N1C Fe1C N3C 171.02(9) . . ?
N1C Fe1C N4C 109.80(9) . . ?
N2C Fe1C N4C 92.04(9) . . ?
N3C Fe1C N2C 110.39(9) . . ?
N3C Fe1C N4C 76.15(9) . . ?
C1C O1C Fe1C 115.65(17) . . ?
C11C O2C C14C 119.1(2) . . ?
C41C O3C Fe1C 115.79(17) . . ?
C39C O4C C48C 119.1(2) . . ?
C6C N1C Fe1C 114.64(19) . . ?
C7C N1C Fe1C 115.44(18) . . ?
C7C N1C C6C 129.9(2) . . ?
C12C N2C Fe1C 111.12(18) . . ?
C12C N2C C13C 118.0(2) . . ?
C13C N2C Fe1C 128.22(19) . . ?
C35C N3C Fe1C 115.95(18) . . ?
C35C N3C C46C 129.1(2) . . ?
C46C N3C Fe1C 114.94(18) . . ?
C40C N4C Fe1C 111.15(18) . . ?
C40C N4C C47C 117.9(2) . . ?
C47C N4C Fe1C 129.75(19) . . ?
O1C C1C C2C 122.4(3) . . ?
O1C C1C C6C 118.2(2) . . ?
C2C C1C C6C 119.3(3) . . ?
C1C C2C C19C 119.9(3) . . ?
C3C C2C C1C 116.9(3) . . ?
C3C C2C C19C 123.1(3) . . ?
C2C C3C H3C 117.6 . . ?
C2C C3C C4C 124.9(3) . . ?
C4C C3C H3C 117.6 . . ?
C3C C4C C23C 118.8(3) . . ?
C5C C4C C3C 117.8(3) . . ?
C5C C4C C23C 123.4(3) . . ?
C4C C5C H5C 119.6 . . ?
C4C C5C C6C 120.7(3) . . ?
C6C C5C H5C 119.6 . . ?
N1C C6C C1C 111.6(2) . . ?
N1C C6C C5C 128.0(3) . . ?
C5C C6C C1C 120.3(3) . . ?
N1C C7C C8C 129.4(3) . . ?
N1C C7C C12C 112.4(2) . . ?
C8C C7C C12C 118.2(3) . . ?
C7C C8C H8C 120.1 . . ?
C9C C8C C7C 119.9(3) . . ?
C9C C8C H8C 120.1 . . ?
C8C C9C H9C 118.8 . . ?
C8C C9C C10C 122.3(3) . . ?
C10C C9C H9C 118.8 . . ?
C9C C10C H10C 120.4 . . ?
C11C C10C C9C 119.1(3) . . ?
C11C C10C H10C 120.4 . . ?
O2C C11C C12C 119.3(3) . . ?
C10C C11C O2C 119.1(3) . . ?
C10C C11C C12C 121.6(3) . . ?
N2C C12C C7C 118.4(2) . . ?
N2C C12C C11C 122.7(3) . . ?
C11C C12C C7C 118.9(2) . . ?
N2C C13C C14C 121.0(3) . . ?
N2C C13C C18C 119.5(3) . . ?
C18C C13C C14C 119.5(3) . . ?
O2C C14C C13C 119.9(2) . . ?
O2C C14C C15C 118.6(2) . . ?
C15C C14C C13C 121.6(3) . . ?
C14C C15C C27C 122.1(3) . . ?
C16C C15C C14C 116.5(3) . . ?
C16C C15C C27C 121.3(3) . . ?
C15C C16C H16C 118.2 . . ?
C15C C16C C17C 123.5(3) . . ?
C17C C16C H16C 118.2 . . ?
C16C C17C C31C 119.6(2) . . ?
C18C C17C C16C 118.1(3) . . ?
C18C C17C C31C 121.9(3) . . ?
C13C C18C H18C 119.6 . . ?
C17C C18C C13C 120.8(3) . . ?
C17C C18C H18C 119.6 . . ?
C2C C19C C20C 111.0(3) . . ?
C2C C19C C21C 111.6(3) . . ?
C2C C19C C22C 108.5(3) . . ?
C20C C19C C21C 107.6(3) . . ?
C20C C19C C22C 110.2(3) . . ?
C21C C19C C22C 107.8(3) . . ?
C19C C20C H20D 109.5 . . ?
C19C C20C H20E 109.5 . . ?
C19C C20C H20F 109.5 . . ?
H20D C20C H20E 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C19C C21C H21D 109.5 . . ?
C19C C21C H21E 109.5 . . ?
C19C C21C H21F 109.5 . . ?
H21D C21C H21E 109.5 . . ?
H21D C21C H21F 109.5 . . ?
H21E C21C H21F 109.5 . . ?
C19C C22C H22D 109.5 . . ?
C19C C22C H22E 109.5 . . ?
C19C C22C H22F 109.5 . . ?
H22D C22C H22E 109.5 . . ?
H22D C22C H22F 109.5 . . ?
H22E C22C H22F 109.5 . . ?
C4C C23C C26C 110.3(3) . . ?
C24C C23C C4C 108.5(3) . . ?
C24C C23C C26C 109.5(3) . . ?
C25C C23C C4C 112.1(3) . . ?
C25C C23C C24C 108.7(3) . . ?
C25C C23C C26C 107.7(3) . . ?
C23C C24C H24D 109.5 . . ?
C23C C24C H24E 109.5 . . ?
C23C C24C H24F 109.5 . . ?
H24D C24C H24E 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C23C C25C H25D 109.5 . . ?
C23C C25C H25E 109.5 . . ?
C23C C25C H25F 109.5 . . ?
H25D C25C H25E 109.5 . . ?
H25D C25C H25F 109.5 . . ?
H25E C25C H25F 109.5 . . ?
C23C C26C H26D 109.5 . . ?
C23C C26C H26E 109.5 . . ?
C23C C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C15C C27C C28C 108.6(2) . . ?
C15C C27C C29C 111.6(3) . . ?
C15C C27C C30C 110.6(2) . . ?
C28C C27C C29C 108.5(3) . . ?
C28C C27C C30C 110.9(3) . . ?
C30C C27C C29C 106.6(2) . . ?
C27C C28C H28D 109.5 . . ?
C27C C28C H28E 109.5 . . ?
C27C C28C H28F 109.5 . . ?
H28D C28C H28E 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
C27C C29C H29D 109.5 . . ?
C27C C29C H29E 109.5 . . ?
C27C C29C H29F 109.5 . . ?
H29D C29C H29E 109.5 . . ?
H29D C29C H29F 109.5 . . ?
H29E C29C H29F 109.5 . . ?
C27C C30C H30D 109.5 . . ?
C27C C30C H30E 109.5 . . ?
C27C C30C H30F 109.5 . . ?
H30D C30C H30E 109.5 . . ?
H30D C30C H30F 109.5 . . ?
H30E C30C H30F 109.5 . . ?
C17C C31C C32C 107.3(2) . . ?
C17C C31C C34C 110.9(3) . . ?
C33C C31C C17C 112.4(2) . . ?
C33C C31C C32C 109.1(3) . . ?
C33C C31C C34C 108.0(3) . . ?
C34C C31C C32C 109.1(3) . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32H 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C31C C33C H33G 109.5 . . ?
C31C C33C H33H 109.5 . . ?
C31C C33C H33I 109.5 . . ?
H33G C33C H33H 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C31C C34C H34G 109.5 . . ?
C31C C34C H34H 109.5 . . ?
C31C C34C H34I 109.5 . . ?
H34G C34C H34H 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
N3C C35C C36C 129.2(3) . . ?
N3C C35C C40C 112.6(2) . . ?
C36C C35C C40C 118.2(2) . . ?
C35C C36C H36C 119.8 . . ?
C37C C36C C35C 120.4(3) . . ?
C37C C36C H36C 119.8 . . ?
C36C C37C H37C 119.1 . . ?
C36C C37C C38C 121.8(3) . . ?
C38C C37C H37C 119.1 . . ?
C37C C38C H38C 120.5 . . ?
C39C C38C C37C 119.0(3) . . ?
C39C C38C H38C 120.5 . . ?
O4C C39C C40C 119.1(2) . . ?
C38C C39C O4C 119.3(2) . . ?
C38C C39C C40C 121.6(3) . . ?
N4C C40C C35C 118.9(2) . . ?
N4C C40C C39C 122.5(2) . . ?
C39C C40C C35C 118.4(2) . . ?
O3C C41C C42C 122.4(3) . . ?
O3C C41C C46C 118.1(2) . . ?
C42C C41C C46C 119.4(2) . . ?
C41C C42C C53C 120.8(2) . . ?
C43C C42C C41C 116.8(3) . . ?
C43C C42C C53C 122.4(2) . . ?
C42C C43C H43C 117.7 . . ?
C42C C43C C44C 124.6(3) . . ?
C44C C43C H43C 117.7 . . ?
C43C C44C C57C 119.3(2) . . ?
C45C C44C C43C 118.3(3) . . ?
C45C C44C C57C 122.4(3) . . ?
C44C C45C H45C 119.8 . . ?
C44C C45C C46C 120.3(3) . . ?
C46C C45C H45C 119.8 . . ?
N3C C46C C41C 112.3(2) . . ?
N3C C46C C45C 127.0(3) . . ?
C45C C46C C41C 120.5(2) . . ?
N4C C47C C48C 121.3(3) . . ?
N4C C47C C52C 119.7(2) . . ?
C52C C47C C48C 119.0(3) . . ?
O4C C48C C47C 119.8(2) . . ?
O4C C48C C49C 118.7(2) . . ?
C49C C48C C47C 121.5(3) . . ?
C48C C49C C61C 121.2(3) . . ?
C50C C49C C48C 116.8(3) . . ?
C50C C49C C61C 122.1(3) . . ?
C49C C50C H50C 118.1 . . ?
C49C C50C C51C 123.8(3) . . ?
C51C C50C H50C 118.1 . . ?
C50C C51C C65C 120.6(3) . . ?
C52C C51C C50C 117.4(3) . . ?
C52C C51C C65C 122.0(3) . . ?
C47C C52C H52C 119.2 . . ?
C51C C52C C47C 121.6(3) . . ?
C51C C52C H52C 119.2 . . ?
C42C C53C C56C 109.4(2) . . ?
C54C C53C C42C 109.8(2) . . ?
C54C C53C C55C 107.3(2) . . ?
C54C C53C C56C 109.9(3) . . ?
C55C C53C C42C 112.2(2) . . ?
C55C C53C C56C 108.3(2) . . ?
C53C C54C H54D 109.5 . . ?
C53C C54C H54E 109.5 . . ?
C53C C54C H54F 109.5 . . ?
H54D C54C H54E 109.5 . . ?
H54D C54C H54F 109.5 . . ?
H54E C54C H54F 109.5 . . ?
C53C C55C H55D 109.5 . . ?
C53C C55C H55E 109.5 . . ?
C53C C55C H55F 109.5 . . ?
H55D C55C H55E 109.5 . . ?
H55D C55C H55F 109.5 . . ?
H55E C55C H55F 109.5 . . ?
C53C C56C H56D 109.5 . . ?
C53C C56C H56E 109.5 . . ?
C53C C56C H56F 109.5 . . ?
H56D C56C H56E 109.5 . . ?
H56D C56C H56F 109.5 . . ?
H56E C56C H56F 109.5 . . ?
C58C C57C C44C 108.9(2) . . ?
C59C C57C C44C 112.9(2) . . ?
C59C C57C C58C 108.5(3) . . ?
C59C C57C C60C 107.9(3) . . ?
C60C C57C C44C 109.3(2) . . ?
C60C C57C C58C 109.2(2) . . ?
C57C C58C H58D 109.5 . . ?
C57C C58C H58E 109.5 . . ?
C57C C58C H58F 109.5 . . ?
H58D C58C H58E 109.5 . . ?
H58D C58C H58F 109.5 . . ?
H58E C58C H58F 109.5 . . ?
C57C C59C H59D 109.5 . . ?
C57C C59C H59E 109.5 . . ?
C57C C59C H59F 109.5 . . ?
H59D C59C H59E 109.5 . . ?
H59D C59C H59F 109.5 . . ?
H59E C59C H59F 109.5 . . ?
C57C C60C H60D 109.5 . . ?
C57C C60C H60E 109.5 . . ?
C57C C60C H60F 109.5 . . ?
H60D C60C H60E 109.5 . . ?
H60D C60C H60F 109.5 . . ?
H60E C60C H60F 109.5 . . ?
C49C C61C C62C 109.1(2) . . ?
C49C C61C C63C 111.1(3) . . ?
C63C C61C C62C 107.6(3) . . ?
C64C C61C C49C 110.6(2) . . ?
C64C C61C C62C 111.1(3) . . ?
C64C C61C C63C 107.3(3) . . ?
C61C C62C H62D 109.5 . . ?
C61C C62C H62E 109.5 . . ?
C61C C62C H62F 109.5 . . ?
H62D C62C H62E 109.5 . . ?
H62D C62C H62F 109.5 . . ?
H62E C62C H62F 109.5 . . ?
C61C C63C H63D 109.5 . . ?
C61C C63C H63E 109.5 . . ?
C61C C63C H63F 109.5 . . ?
H63D C63C H63E 109.5 . . ?
H63D C63C H63F 109.5 . . ?
H63E C63C H63F 109.5 . . ?
C61C C64C H64D 109.5 . . ?
C61C C64C H64E 109.5 . . ?
C61C C64C H64F 109.5 . . ?
H64D C64C H64E 109.5 . . ?
H64D C64C H64F 109.5 . . ?
H64E C64C H64F 109.5 . . ?
C51C C65C C68I 108.3(2) . . ?
C51C C65C C66I 112.6(2) . . ?
C51C C65C C67J 108.6(6) . . ?
C68J C65C C51C 105.2(7) . . ?
C68J C65C C66J 120.8(10) . . ?
C68J C65C C67J 109.5(10) . . ?
C66I C65C C68I 106.9(3) . . ?
C66J C65C C51C 106.2(6) . . ?
C66J C65C C67J 106.0(9) . . ?
C67I C65C C51C 110.9(3) . . ?
C67I C65C C68I 110.0(3) . . ?
C67I C65C C66I 108.1(3) . . ?
C65C C68I H68D 109.5 . . ?
C65C C68I H68E 109.5 . . ?
C65C C68I H68F 109.5 . . ?
H68D C68I H68E 109.5 . . ?
H68D C68I H68F 109.5 . . ?
H68E C68I H68F 109.5 . . ?
C65C C68J H68G 109.5 . . ?
C65C C68J H68H 109.5 . . ?
C65C C68J H68I 109.5 . . ?
H68G C68J H68H 109.5 . . ?
H68G C68J H68I 109.5 . . ?
H68H C68J H68I 109.5 . . ?
C65C C66I H66D 109.5 . . ?
C65C C66I H66E 109.5 . . ?
C65C C66I H66F 109.5 . . ?
H66D C66I H66E 109.5 . . ?
H66D C66I H66F 109.5 . . ?
H66E C66I H66F 109.5 . . ?
C65C C66J H66G 109.5 . . ?
C65C C66J H66H 109.5 . . ?
C65C C66J H66I 109.5 . . ?
H66G C66J H66H 109.5 . . ?
H66G C66J H66I 109.5 . . ?
H66H C66J H66I 109.5 . . ?
C65C C67I H67D 109.5 . . ?
C65C C67I H67E 109.5 . . ?
C65C C67I H67F 109.5 . . ?
H67D C67I H67E 109.5 . . ?
H67D C67I H67F 109.5 . . ?
H67E C67I H67F 109.5 . . ?
C65C C67J H67G 109.5 . . ?
C65C C67J H67H 109.5 . . ?
C65C C67J H67I 109.5 . . ?
H67G C67J H67H 109.5 . . ?
H67G C67J H67I 109.5 . . ?
H67H C67J H67I 109.5 . . ?
O1D Fe1D N2D 164.30(9) . . ?
O1D Fe1D N4D 85.12(9) . . ?
O3D Fe1D O1D 96.30(8) . . ?
O3D Fe1D N2D 85.39(9) . . ?
O3D Fe1D N4D 164.67(9) . . ?
N1D Fe1D O1D 82.33(9) . . ?
N1D Fe1D O3D 88.03(9) . . ?
N1D Fe1D N2D 82.13(10) . . ?
N1D Fe1D N3D 167.39(10) . . ?
N1D Fe1D N4D 107.28(10) . . ?
N3D Fe1D O1D 90.28(9) . . ?
N3D Fe1D O3D 82.61(9) . . ?
N3D Fe1D N2D 105.41(10) . . ?
N3D Fe1D N4D 82.11(10) . . ?
N4D Fe1D N2D 97.38(10) . . ?
C7D O1D Fe1D 111.80(18) . . ?
C5D O2D C14D 118.4(2) . . ?
C41D O3D Fe1D 112.24(17) . . ?
C39D O4D C48D 118.8(2) . . ?
C1D N1D Fe1D 115.17(19) . . ?
C1D N1D C12D 129.7(3) . . ?
C12D N1D Fe1D 114.8(2) . . ?
C6D N2D Fe1D 109.98(19) . . ?
C6D N2D C13D 116.8(2) . . ?
C13D N2D Fe1D 132.3(2) . . ?
C35D N3D Fe1D 115.91(19) . . ?
C35D N3D C46D 129.4(3) . . ?
C46D N3D Fe1D 114.50(19) . . ?
C40D N4D Fe1D 111.23(19) . . ?
C40D N4D C47D 117.5(2) . . ?
C47D N4D Fe1D 130.4(2) . . ?
N1D C1D C2D 129.8(3) . . ?
N1D C1D C6D 111.8(3) . . ?
C2D C1D C6D 118.4(3) . . ?
C1D C2D H2D 120.3 . . ?
C3D C2D C1D 119.3(3) . . ?
C3D C2D H2D 120.3 . . ?
C2D C3D H3D 118.6 . . ?
C2D C3D C4D 122.8(3) . . ?
C4D C3D H3D 118.6 . . ?
C3D C4D H4D 120.8 . . ?
C5D C4D C3D 118.4(3) . . ?
C5D C4D H4D 120.8 . . ?
O2D C5D C6D 119.6(3) . . ?
C4D C5D O2D 118.5(3) . . ?
C4D C5D C6D 121.9(3) . . ?
N2D C6D C1D 117.5(3) . . ?
N2D C6D C5D 123.5(3) . . ?
C5D C6D C1D 118.9(3) . . ?
O1D C7D C8D 123.7(3) . . ?
O1D C7D C12D 117.8(3) . . ?
C12D C7D C8D 118.5(3) . . ?
C7D C8D C19D 119.7(3) . . ?
C9D C8D C7D 117.0(3) . . ?
C9D C8D C19D 123.3(3) . . ?
C8D C9D H9D 117.5 . . ?
C8D C9D C10D 125.1(3) . . ?
C10D C9D H9D 117.5 . . ?
C9D C10D C23D 120.3(3) . . ?
C11D C10D C9D 117.6(3) . . ?
C11D C10D C23D 122.1(3) . . ?
C10D C11D H11D 120.0 . . ?
C10D C11D C12D 120.0(3) . . ?
C12D C11D H11D 120.0 . . ?
N1D C12D C7D 111.1(3) . . ?
N1D C12D C11D 127.1(3) . . ?
C11D C12D C7D 121.6(3) . . ?
N2D C13D C14D 121.0(3) . . ?
C18D C13D N2D 120.4(3) . . ?
C18D C13D C14D 118.6(3) . . ?
O2D C14D C13D 120.7(3) . . ?
O2D C14D C15D 117.2(3) . . ?
C15D C14D C13D 122.1(3) . . ?
C14D C15D C27D 121.8(3) . . ?
C16D C15D C14D 116.5(3) . . ?
C16D C15D C27D 121.7(3) . . ?
C15D C16D H16D 118.2 . . ?
C17D C16D C15D 123.6(3) . . ?
C17D C16D H16D 118.2 . . ?
C16D C17D C18D 117.9(3) . . ?
C16D C17D C31D 122.8(3) . . ?
C18D C17D C31D 119.2(3) . . ?
C13D C18D H18D 119.4 . . ?
C17D C18D C13D 121.1(3) . . ?
C17D C18D H18D 119.4 . . ?
C8D C19D C21D 111.4(3) . . ?
C20D C19D C8D 110.2(3) . . ?
C20D C19D C21D 107.5(3) . . ?
C22D C19D C8D 109.3(3) . . ?
C22D C19D C20D 110.8(3) . . ?
C22D C19D C21D 107.7(3) . . ?
C19D C20D H20J 109.5 . . ?
C19D C20D H20K 109.5 . . ?
C19D C20D H20L 109.5 . . ?
H20J C20D H20K 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C19D C21D H21J 109.5 . . ?
C19D C21D H21K 109.5 . . ?
C19D C21D H21L 109.5 . . ?
H21J C21D H21K 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C19D C22D H22J 109.5 . . ?
C19D C22D H22K 109.5 . . ?
C19D C22D H22L 109.5 . . ?
H22J C22D H22K 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C10D C23D C26D 109.7(3) . . ?
C24D C23D C10D 110.2(4) . . ?
C24D C23D C26D 108.3(3) . . ?
C25D C23D C10D 112.3(3) . . ?
C25D C23D C24D 108.5(4) . . ?
C25D C23D C26D 107.7(4) . . ?
C23D C24D H24J 109.5 . . ?
C23D C24D H24K 109.5 . . ?
C23D C24D H24L 109.5 . . ?
H24J C24D H24K 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C23D C25D H25J 109.5 . . ?
C23D C25D H25K 109.5 . . ?
C23D C25D H25L 109.5 . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C23D C26D H26J 109.5 . . ?
C23D C26D H26K 109.5 . . ?
C23D C26D H26L 109.5 . . ?
H26J C26D H26K 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C15D C27D C28D 110.4(2) . . ?
C15D C27D C29D 111.4(3) . . ?
C28D C27D C29D 106.2(3) . . ?
C30D C27D C15D 110.0(3) . . ?
C30D C27D C28D 110.7(3) . . ?
C30D C27D C29D 108.0(3) . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C27D C29D H29J 109.5 . . ?
C27D C29D H29K 109.5 . . ?
C27D C29D H29L 109.5 . . ?
H29J C29D H29K 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
C27D C30D H30J 109.5 . . ?
C27D C30D H30K 109.5 . . ?
C27D C30D H30L 109.5 . . ?
H30J C30D H30K 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
C17D C31D C32D 111.3(3) . . ?
C17D C31D C34D 108.9(3) . . ?
C33D C31D C17D 109.7(3) . . ?
C33D C31D C32D 109.4(3) . . ?
C33D C31D C34D 109.9(3) . . ?
C34D C31D C32D 107.6(3) . . ?
C31D C32D H32P 109.5 . . ?
C31D C32D H32Q 109.5 . . ?
C31D C32D H32R 109.5 . . ?
H32P C32D H32Q 109.5 . . ?
H32P C32D H32R 109.5 . . ?
H32Q C32D H32R 109.5 . . ?
C31D C33D H33P 109.5 . . ?
C31D C33D H33Q 109.5 . . ?
C31D C33D H33R 109.5 . . ?
H33P C33D H33Q 109.5 . . ?
H33P C33D H33R 109.5 . . ?
H33Q C33D H33R 109.5 . . ?
C31D C34D H34M 109.5 . . ?
C31D C34D H34N 109.5 . . ?
C31D C34D H34O 109.5 . . ?
H34M C34D H34N 109.5 . . ?
H34M C34D H34O 109.5 . . ?
H34N C34D H34O 109.5 . . ?
N3D C35D C36D 130.7(3) . . ?
N3D C35D C40D 111.3(3) . . ?
C36D C35D C40D 118.0(3) . . ?
C35D C36D H36D 120.0 . . ?
C37D C36D C35D 119.9(3) . . ?
C37D C36D H36D 120.0 . . ?
C36D C37D H37D 119.0 . . ?
C36D C37D C38D 122.0(3) . . ?
C38D C37D H37D 119.0 . . ?
C37D C38D H38D 120.4 . . ?
C39D C38D C37D 119.3(3) . . ?
C39D C38D H38D 120.4 . . ?
O4D C39D C40D 119.7(3) . . ?
C38D C39D O4D 118.8(3) . . ?
C38D C39D C40D 121.5(3) . . ?
N4D C40D C35D 118.2(3) . . ?
N4D C40D C39D 122.6(3) . . ?
C39D C40D C35D 119.2(3) . . ?
O3D C41D C42D 122.9(3) . . ?
O3D C41D C46D 117.8(2) . . ?
C42D C41D C46D 119.3(2) . . ?
C41D C42D C53D 120.3(2) . . ?
C43D C42D C41D 117.2(3) . . ?
C43D C42D C53D 122.5(2) . . ?
C42D C43D H43D 118.0 . . ?
C42D C43D C44D 124.1(3) . . ?
C44D C43D H43D 118.0 . . ?
C43D C44D C57D 119.8(3) . . ?
C45D C44D C43D 118.2(3) . . ?
C45D C44D C57D 122.0(3) . . ?
C44D C45D H45D 119.6 . . ?
C44D C45D C46D 120.8(3) . . ?
C46D C45D H45D 119.6 . . ?
N3D C46D C41D 111.4(2) . . ?
N3D C46D C45D 128.8(3) . . ?
C45D C46D C41D 119.8(3) . . ?
N4D C47D C48D 120.7(3) . . ?
C52D C47D N4D 120.8(3) . . ?
C52D C47D C48D 118.5(3) . . ?
O4D C48D C47D 120.6(3) . . ?
O4D C48D C49D 117.3(3) . . ?
C49D C48D C47D 122.1(3) . . ?
C48D C49D C61D 121.5(3) . . ?
C50D C49D C48D 116.2(3) . . ?
C50D C49D C61D 122.3(3) . . ?
C49D C50D H50D 118.1 . . ?
C49D C50D C51D 123.9(3) . . ?
C51D C50D H50D 118.1 . . ?
C50D C51D C65D 119.7(3) . . ?
C52D C51D C50D 117.4(3) . . ?
C52D C51D C65D 122.8(3) . . ?
C47D C52D H52D 119.1 . . ?
C51D C52D C47D 121.8(3) . . ?
C51D C52D H52D 119.1 . . ?
C42D C53D C54D 109.5(2) . . ?
C42D C53D C56D 109.8(2) . . ?
C54D C53D C56D 109.8(3) . . ?
C55D C53D C42D 112.3(2) . . ?
C55D C53D C54D 108.3(2) . . ?
C55D C53D C56D 107.1(2) . . ?
C53D C54D H54J 109.5 . . ?
C53D C54D H54K 109.5 . . ?
C53D C54D H54L 109.5 . . ?
H54J C54D H54K 109.5 . . ?
H54J C54D H54L 109.5 . . ?
H54K C54D H54L 109.5 . . ?
C53D C55D H55J 109.5 . . ?
C53D C55D H55K 109.5 . . ?
C53D C55D H55L 109.5 . . ?
H55J C55D H55K 109.5 . . ?
H55J C55D H55L 109.5 . . ?
H55K C55D H55L 109.5 . . ?
C53D C56D H56J 109.5 . . ?
C53D C56D H56K 109.5 . . ?
C53D C56D H56L 109.5 . . ?
H56J C56D H56K 109.5 . . ?
H56J C56D H56L 109.5 . . ?
H56K C56D H56L 109.5 . . ?
C44D C57D C58D 109.0(2) . . ?
C44D C57D C59D 111.9(2) . . ?
C44D C57D C60D 109.7(2) . . ?
C58D C57D C60D 109.9(2) . . ?
C59D C57D C58D 108.2(2) . . ?
C59D C57D C60D 108.0(2) . . ?
C57D C58D H58J 109.5 . . ?
C57D C58D H58K 109.5 . . ?
C57D C58D H58L 109.5 . . ?
H58J C58D H58K 109.5 . . ?
H58J C58D H58L 109.5 . . ?
H58K C58D H58L 109.5 . . ?
C57D C59D H59J 109.5 . . ?
C57D C59D H59K 109.5 . . ?
C57D C59D H59L 109.5 . . ?
H59J C59D H59K 109.5 . . ?
H59J C59D H59L 109.5 . . ?
H59K C59D H59L 109.5 . . ?
C57D C60D H60J 109.5 . . ?
C57D C60D H60K 109.5 . . ?
C57D C60D H60L 109.5 . . ?
H60J C60D H60K 109.5 . . ?
H60J C60D H60L 109.5 . . ?
H60K C60D H60L 109.5 . . ?
C49D C61D C64D 110.8(2) . . ?
C62D C61D C49D 110.3(2) . . ?
C62D C61D C64D 109.7(3) . . ?
C63D C61D C49D 111.0(3) . . ?
C63D C61D C62D 107.5(3) . . ?
C63D C61D C64D 107.5(2) . . ?
C61D C62D H62J 109.5 . . ?
C61D C62D H62K 109.5 . . ?
C61D C62D H62L 109.5 . . ?
H62J C62D H62K 109.5 . . ?
H62J C62D H62L 109.5 . . ?
H62K C62D H62L 109.5 . . ?
C61D C63D H63J 109.5 . . ?
C61D C63D H63K 109.5 . . ?
C61D C63D H63L 109.5 . . ?
H63J C63D H63K 109.5 . . ?
H63J C63D H63L 109.5 . . ?
H63K C63D H63L 109.5 . . ?
C61D C64D H64J 109.5 . . ?
C61D C64D H64K 109.5 . . ?
C61D C64D H64L 109.5 . . ?
H64J C64D H64K 109.5 . . ?
H64J C64D H64L 109.5 . . ?
H64K C64D H64L 109.5 . . ?
C51D C65D C68D 109.6(2) . . ?
C66D C65D C51D 110.4(2) . . ?
C66D C65D C68D 108.5(3) . . ?
C67D C65D C51D 112.4(2) . . ?
C67D C65D C66D 108.2(3) . . ?
C67D C65D C68D 107.7(3) . . ?
C65D C66D H66M 109.5 . . ?
C65D C66D H66N 109.5 . . ?
C65D C66D H66O 109.5 . . ?
H66M C66D H66N 109.5 . . ?
H66M C66D H66O 109.5 . . ?
H66N C66D H66O 109.5 . . ?
C65D C67D H67M 109.5 . . ?
C65D C67D H67N 109.5 . . ?
C65D C67D H67O 109.5 . . ?
H67M C67D H67N 109.5 . . ?
H67M C67D H67O 109.5 . . ?
H67N C67D H67O 109.5 . . ?
C65D C68D H68M 109.5 . . ?
C65D C68D H68N 109.5 . . ?
C65D C68D H68O 109.5 . . ?
H68M C68D H68N 109.5 . . ?
H68M C68D H68O 109.5 . . ?
H68N C68D H68O 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
Fe1A O1A C8A C7A -14.4(3) . . . . ?
Fe1A O1A C8A C9A 163.8(2) . . . . ?
Fe1A O3A C41A C42A 162.5(2) . . . . ?
Fe1A O3A C41A C46A -15.6(3) . . . . ?
Fe1A N1A C1A C2A -159.6(2) . . . . ?
Fe1A N1A C1A C6A 18.5(3) . . . . ?
Fe1A N1A C7A C8A 5.2(3) . . . . ?
Fe1A N1A C7A C12A -169.4(2) . . . . ?
Fe1A N2A C6A C1A -19.4(3) . . . . ?
Fe1A N2A C6A C5A 162.0(2) . . . . ?
Fe1A N2A C13A C14A -157.1(2) . . . . ?
Fe1A N2A C13A C18A 22.7(4) . . . . ?
Fe1A N3A C35A C36A -160.6(2) . . . . ?
Fe1A N3A C35A C40A 19.0(3) . . . . ?
Fe1A N3A C46A C41A 3.6(3) . . . . ?
Fe1A N3A C46A C45A -169.1(2) . . . . ?
Fe1A N4A C40A C35A -12.7(3) . . . . ?
Fe1A N4A C40A C39A 170.9(2) . . . . ?
Fe1A N4A C47A C48A -170.68(19) . . . . ?
Fe1A N4A C47A C52A 10.2(4) . . . . ?
O1A C8A C9A C10A 177.5(2) . . . . ?
O1A C8A C9A C19A -7.1(4) . . . . ?
O2A C5A C6A N2A -1.5(4) . . . . ?
O2A C5A C6A C1A 179.9(2) . . . . ?
O2A C14A C15A C16A -179.5(3) . . . . ?
O2A C14A C15A C27A 2.0(4) . . . . ?
O3A C41A C42A C43A 178.3(3) . . . . ?
O3A C41A C42A C53A -3.4(4) . . . . ?
O3A C41A C46A N3A 7.6(3) . . . . ?
O3A C41A C46A C45A -179.1(2) . . . . ?
O4A C39A C40A N4A 1.5(4) . . . . ?
O4A C39A C40A C35A -174.8(2) . . . . ?
O4A C48A C49A C50A 177.1(2) . . . . ?
O4A C48A C49A C61A -4.0(4) . . . . ?
N1A C1A C2A C3A 178.5(3) . . . . ?
N1A C1A C6A N2A 1.4(3) . . . . ?
N1A C1A C6A C5A -180.0(2) . . . . ?
N1A C7A C8A O1A 5.8(3) . . . . ?
N1A C7A C8A C9A -172.5(2) . . . . ?
N1A C7A C12A C11A 174.5(3) . . . . ?
N2A C13A C14A O2A -0.9(4) . . . . ?
N2A C13A C14A C15A 178.0(3) . . . . ?
N2A C13A C18A C17A -179.1(3) . . . . ?
N3A C35A C36A C37A -176.4(3) . . . . ?
N3A C35A C40A N4A -3.5(3) . . . . ?
N3A C35A C40A C39A 172.9(2) . . . . ?
N4A C47A C48A O4A 2.3(4) . . . . ?
N4A C47A C48A C49A -178.2(2) . . . . ?
N4A C47A C52A C51A -179.7(2) . . . . ?
C1A N1A C7A C8A -176.3(2) . . . . ?
C1A N1A C7A C12A 9.1(5) . . . . ?
C1A C2A C3A C4A 1.2(4) . . . . ?
C2A C1A C6A N2A 179.8(2) . . . . ?
C2A C1A C6A C5A -1.6(4) . . . . ?
C2A C3A C4A C5A -1.8(4) . . . . ?
C3A C4A C5A O2A -178.2(2) . . . . ?
C3A C4A C5A C6A 0.6(4) . . . . ?
C4A C5A C6A N2A 179.6(3) . . . . ?
C4A C5A C6A C1A 1.1(4) . . . . ?
C5A O2A C14A C13A -1.0(4) . . . . ?
C5A O2A C14A C15A 180.0(2) . . . . ?
C6A N2A C13A C14A 1.6(4) . . . . ?
C6A N2A C13A C18A -178.6(3) . . . . ?
C6A C1A C2A C3A 0.5(4) . . . . ?
C7A N1A C1A C2A 21.9(5) . . . . ?
C7A N1A C1A C6A -160.0(3) . . . . ?
C7A C8A C9A C10A -4.3(4) . . . . ?
C7A C8A C9A C19A 171.0(2) . . . . ?
C8A C7A C12A C11A 0.3(4) . . . . ?
C8A C9A C10A C11A 3.3(4) . . . . ?
C8A C9A C19A C20A 58.6(4) . . . . ?
C8A C9A C19A C21A 179.2(3) . . . . ?
C8A C9A C19A C22A -62.0(3) . . . . ?
C9A C10A C11A C12A -0.4(5) . . . . ?
C9A C10A C11A C23A 179.1(3) . . . . ?
C10A C9A C19A C20A -126.4(3) . . . . ?
C10A C9A C19A C21A -5.7(4) . . . . ?
C10A C9A C19A C22A 113.1(3) . . . . ?
C10A C11A C12A C7A -1.5(4) . . . . ?
C10A C11A C23A C24A 65.4(3) . . . . ?
C10A C11A C23A C25A -174.4(3) . . . . ?
C10A C11A C23A C26A -54.4(4) . . . . ?
C12A C7A C8A O1A -179.1(2) . . . . ?
C12A C7A C8A C9A 2.7(4) . . . . ?
C12A C11A C23A C24A -115.2(3) . . . . ?
C12A C11A C23A C25A 5.0(4) . . . . ?
C12A C11A C23A C26A 125.1(3) . . . . ?
C13A N2A C6A C1A 178.2(2) . . . . ?
C13A N2A C6A C5A -0.4(4) . . . . ?
C13A C14A C15A C16A 1.5(4) . . . . ?
C13A C14A C15A C27A -177.0(3) . . . . ?
C14A O2A C5A C4A -178.9(3) . . . . ?
C14A O2A C5A C6A 2.2(4) . . . . ?
C14A C13A C18A C17A 0.7(4) . . . . ?
C14A C15A C16A C17A -0.3(5) . . . . ?
C14A C15A C27A C28A 61.4(4) . . . . ?
C14A C15A C27A C29A -179.9(3) . . . . ?
C14A C15A C27A C30A -60.6(4) . . . . ?
C15A C16A C17A C18A -0.7(5) . . . . ?
C15A C16A C17A C31A -177.6(3) . . . . ?
C16A C15A C27A C28A -117.0(3) . . . . ?
C16A C15A C27A C29A 1.7(4) . . . . ?
C16A C15A C27A C30A 121.0(3) . . . . ?
C16A C17A C18A C13A 0.4(4) . . . . ?
C16A C17A C31A C32E 117.9(6) . . . . ?
C16A C17A C31A C33E -130.9(5) . . . . ?
C16A C17A C31A C32F 77.9(4) . . . . ?
C16A C17A C31A C33F -165.9(4) . . . . ?
C16A C17A C31A C34A -28.0(5) . . . . ?
C18A C13A C14A O2A 179.3(2) . . . . ?
C18A C13A C14A C15A -1.8(4) . . . . ?
C18A C17A C31A C32E -59.0(7) . . . . ?
C18A C17A C31A C33E 52.2(5) . . . . ?
C18A C17A C31A C32F -99.0(4) . . . . ?
C18A C17A C31A C33F 17.2(6) . . . . ?
C18A C17A C31A C34A 155.1(3) . . . . ?
C19A C9A C10A C11A -171.9(3) . . . . ?
C23A C11A C12A C7A 179.1(3) . . . . ?
C27A C15A C16A C17A 178.2(3) . . . . ?
C31A C17A C18A C13A 177.5(3) . . . . ?
C35A N3A C46A C41A -179.3(3) . . . . ?
C35A N3A C46A C45A 8.0(4) . . . . ?
C35A C36A C37A C38A 1.9(4) . . . . ?
C36A C35A C40A N4A 176.1(2) . . . . ?
C36A C35A C40A C39A -7.4(4) . . . . ?
C36A C37A C38A C39A -4.5(4) . . . . ?
C37A C38A C39A O4A -179.2(2) . . . . ?
C37A C38A C39A C40A 0.9(4) . . . . ?
C38A C39A C40A N4A -178.6(3) . . . . ?
C38A C39A C40A C35A 5.1(4) . . . . ?
C39A O4A C48A C47A 0.2(4) . . . . ?
C39A O4A C48A C49A -179.4(2) . . . . ?
C40A N4A C47A C48A -2.8(4) . . . . ?
C40A N4A C47A C52A 178.2(2) . . . . ?
C40A C35A C36A C37A 4.1(4) . . . . ?
C41A C42A C43A C44A 2.6(4) . . . . ?
C41A C42A C53A C54A 60.9(4) . . . . ?
C41A C42A C53A C55A -179.3(3) . . . . ?
C41A C42A C53A C56A -59.8(3) . . . . ?
C42A C41A C46A N3A -170.5(2) . . . . ?
C42A C41A C46A C45A 2.7(4) . . . . ?
C42A C43A C44A C45A -0.4(4) . . . . ?
C42A C43A C44A C57A 177.4(3) . . . . ?
C43A C42A C53A C54A -120.8(3) . . . . ?
C43A C42A C53A C55A -1.0(4) . . . . ?
C43A C42A C53A C56A 118.4(3) . . . . ?
C43A C44A C45A C46A -0.7(4) . . . . ?
C43A C44A C57A C58A 64.6(3) . . . . ?
C43A C44A C57A C59A -174.7(3) . . . . ?
C43A C44A C57A C60A -54.7(4) . . . . ?
C44A C45A C46A N3A 171.8(3) . . . . ?
C44A C45A C46A C41A -0.4(4) . . . . ?
C45A C44A C57A C58A -117.7(3) . . . . ?
C45A C44A C57A C59A 3.0(4) . . . . ?
C45A C44A C57A C60A 123.0(3) . . . . ?
C46A N3A C35A C36A 22.4(5) . . . . ?
C46A N3A C35A C40A -158.0(3) . . . . ?
C46A C41A C42A C43A -3.7(4) . . . . ?
C46A C41A C42A C53A 174.7(2) . . . . ?
C47A N4A C40A C35A 177.2(2) . . . . ?
C47A N4A C40A C39A 0.9(4) . . . . ?
C47A C48A C49A C50A -2.5(4) . . . . ?
C47A C48A C49A C61A 176.4(2) . . . . ?
C48A O4A C39A C38A 178.1(2) . . . . ?
C48A O4A C39A C40A -2.0(4) . . . . ?
C48A C47A C52A C51A 1.2(4) . . . . ?
C48A C49A C50A C51A 2.2(4) . . . . ?
C48A C49A C61A C62A 62.1(3) . . . . ?
C48A C49A C61A C63A -178.2(3) . . . . ?
C48A C49A C61A C64A -59.8(3) . . . . ?
C49A C50A C51A C52A -0.3(4) . . . . ?
C49A C50A C51A C65A 179.9(2) . . . . ?
C50A C49A C61A C62A -119.1(3) . . . . ?
C50A C49A C61A C63A 0.6(4) . . . . ?
C50A C49A C61A C64A 119.0(3) . . . . ?
C50A C51A C52A C47A -1.5(4) . . . . ?
C50A C51A C65A C66A 70.1(3) . . . . ?
C50A C51A C65A C67A -170.8(2) . . . . ?
C50A C51A C65A C68A -50.7(3) . . . . ?
C52A C47A C48A O4A -178.7(2) . . . . ?
C52A C47A C48A C49A 0.9(4) . . . . ?
C52A C51A C65A C66A -109.7(3) . . . . ?
C52A C51A C65A C67A 9.4(4) . . . . ?
C52A C51A C65A C68A 129.5(3) . . . . ?
C53A C42A C43A C44A -175.7(3) . . . . ?
C57A C44A C45A C46A -178.5(3) . . . . ?
C61A C49A C50A C51A -176.7(2) . . . . ?
C65A C51A C52A C47A 178.4(2) . . . . ?
Fe1B O1B C7B C8B -168.5(2) . . . . ?
Fe1B O1B C7B C12B 10.6(3) . . . . ?
Fe1B O3B C41B C42B -170.4(2) . . . . ?
Fe1B O3B C41B C46B 10.6(3) . . . . ?
Fe1B N1B C1B C2B 163.1(3) . . . . ?
Fe1B N1B C1B C6B -16.1(3) . . . . ?
Fe1B N1B C12B C7B -2.0(3) . . . . ?
Fe1B N1B C12B C11B 173.7(2) . . . . ?
Fe1B N2B C6B C1B 15.5(3) . . . . ?
Fe1B N2B C6B C5B -167.5(2) . . . . ?
Fe1B N2B C13B C14B 161.2(2) . . . . ?
Fe1B N2B C13B C18B -16.9(4) . . . . ?
Fe1B N3B C35B C36B 162.2(3) . . . . ?
Fe1B N3B C35B C40B -17.4(3) . . . . ?
Fe1B N3B C46B C41B -1.5(3) . . . . ?
Fe1B N3B C46B C45B 175.6(2) . . . . ?
Fe1B N4B C40B C35B 10.6(3) . . . . ?
Fe1B N4B C40B C39B -171.3(2) . . . . ?
Fe1B N4B C47B C48B 172.4(2) . . . . ?
Fe1B N4B C47B C52B -8.0(4) . . . . ?
O1B C7B C8B C9B -176.6(3) . . . . ?
O1B C7B C8B C19B 5.8(4) . . . . ?
O1B C7B C12B N1B -5.5(4) . . . . ?
O1B C7B C12B C11B 178.5(2) . . . . ?
O2B C5B C6B N2B 2.9(5) . . . . ?
O2B C5B C6B C1B 179.9(3) . . . . ?
O2B C14B C15B C16B 179.7(3) . . . . ?
O2B C14B C15B C27B -1.5(4) . . . . ?
O3B C41B C42B C43B -175.8(3) . . . . ?
O3B C41B C42B C53B 4.7(4) . . . . ?
O3B C41B C46B N3B -5.8(4) . . . . ?
O3B C41B C46B C45B 176.9(2) . . . . ?
O4B C39B C40B N4B -3.1(5) . . . . ?
O4B C39B C40B C35B 175.0(3) . . . . ?
O4B C48B C49B C50B -178.1(2) . . . . ?
O4B C48B C49B C61B 3.3(4) . . . . ?
N1B C1B C2B C3B 177.5(3) . . . . ?
N1B C1B C6B N2B -0.4(4) . . . . ?
N1B C1B C6B C5B -177.6(3) . . . . ?
N2B C13B C14B O2B 2.6(4) . . . . ?
N2B C13B C14B C15B -177.1(3) . . . . ?
N2B C13B C18B C17B 177.3(3) . . . . ?
N3B C35B C36B C37B 176.7(3) . . . . ?
N3B C35B C40B N4B 4.0(4) . . . . ?
N3B C35B C40B C39B -174.1(3) . . . . ?
N4B C47B C48B O4B -3.0(4) . . . . ?
N4B C47B C48B C49B 177.5(3) . . . . ?
N4B C47B C52B C51B -178.4(3) . . . . ?
C1B N1B C12B C7B 177.0(3) . . . . ?
C1B N1B C12B C11B -7.3(5) . . . . ?
C1B C2B C3B C4B 1.0(6) . . . . ?
C2B C1B C6B N2B -179.7(3) . . . . ?
C2B C1B C6B C5B 3.1(4) . . . . ?
C2B C3B C4B C5B 1.5(7) . . . . ?
C3B C4B C5B O2B 177.8(3) . . . . ?
C3B C4B C5B C6B -1.7(6) . . . . ?
C4B C5B C6B N2B -177.7(3) . . . . ?
C4B C5B C6B C1B -0.6(5) . . . . ?
C5B O2B C14B C13B -3.2(4) . . . . ?
C5B O2B C14B C15B 176.4(3) . . . . ?
C6B N2B C13B C14B 0.8(4) . . . . ?
C6B N2B C13B C18B -177.3(3) . . . . ?
C6B C1B C2B C3B -3.3(5) . . . . ?
C7B C8B C9B C10B -2.8(4) . . . . ?
C7B C8B C19B C20B 60.3(4) . . . . ?
C7B C8B C19B C21B 179.9(3) . . . . ?
C7B C8B C19B C22B -60.5(4) . . . . ?
C8B C7B C12B N1B 173.6(2) . . . . ?
C8B C7B C12B C11B -2.5(4) . . . . ?
C8B C9B C10B C11B -0.8(5) . . . . ?
C8B C9B C10B C23B -178.5(3) . . . . ?
C9B C8B C19B C20B -117.0(3) . . . . ?
C9B C8B C19B C21B 2.6(4) . . . . ?
C9B C8B C19B C22B 122.1(3) . . . . ?
C9B C10B C11B C12B 2.8(4) . . . . ?
C9B C10B C23B C24B 61.2(4) . . . . ?
C9B C10B C23B C25B -179.4(3) . . . . ?
C9B C10B C23B C26B -57.7(4) . . . . ?
C10B C11B C12B N1B -176.6(3) . . . . ?
C10B C11B C12B C7B -1.2(4) . . . . ?
C11B C10B C23B C24B -116.4(4) . . . . ?
C11B C10B C23B C25B 3.0(5) . . . . ?
C11B C10B C23B C26B 124.7(3) . . . . ?
C12B N1B C1B C2B -15.9(5) . . . . ?
C12B N1B C1B C6B 164.9(3) . . . . ?
C12B C7B C8B C9B 4.3(4) . . . . ?
C12B C7B C8B C19B -173.2(3) . . . . ?
C13B N2B C6B C1B 179.5(3) . . . . ?
C13B N2B C6B C5B -3.5(4) . . . . ?
C13B C14B C15B C16B -0.7(5) . . . . ?
C13B C14B C15B C27B 178.1(3) . . . . ?
C14B O2B C5B C4B -178.8(3) . . . . ?
C14B O2B C5B C6B 0.6(4) . . . . ?
C14B C13B C18B C17B -0.8(5) . . . . ?
C14B C15B C16B C17B 0.2(5) . . . . ?
C14B C15B C27B C28B 59.5(4) . . . . ?
C14B C15B C27B C29B 178.3(3) . . . . ?
C14B C15B C27B C30B -62.6(4) . . . . ?
C15B C16B C17B C18B 0.0(5) . . . . ?
C15B C16B C17B C31B 178.4(3) . . . . ?
C16B C15B C27B C28B -121.8(3) . . . . ?
C16B C15B C27B C29B -3.0(4) . . . . ?
C16B C15B C27B C30B 116.1(3) . . . . ?
C16B C17B C18B C13B 0.3(5) . . . . ?
C16B C17B C31B C32G 58.0(5) . . . . ?
C16B C17B C31B C32H 109.6(5) . . . . ?
C16B C17B C31B C33G 178.9(4) . . . . ?
C16B C17B C31B C33H -122.0(6) . . . . ?
C16B C17B C31B C34G -67.2(5) . . . . ?
C16B C17B C31B C34H -2.9(6) . . . . ?
C18B C13B C14B O2B -179.4(3) . . . . ?
C18B C13B C14B C15B 1.0(5) . . . . ?
C18B C17B C31B C32G -123.5(5) . . . . ?
C18B C17B C31B C32H -72.0(6) . . . . ?
C18B C17B C31B C33G -2.7(5) . . . . ?
C18B C17B C31B C33H 56.4(7) . . . . ?
C18B C17B C31B C34G 111.2(5) . . . . ?
C18B C17B C31B C34H 175.5(4) . . . . ?
C19B C8B C9B C10B 174.6(3) . . . . ?
C23B C10B C11B C12B -179.5(3) . . . . ?
C27B C15B C16B C17B -178.6(3) . . . . ?
C31B C17B C18B C13B -178.1(3) . . . . ?
C35B N3B C46B C41B 177.1(3) . . . . ?
C35B N3B C46B C45B -5.8(5) . . . . ?
C35B C36B C37B C38B -0.9(5) . . . . ?
C36B C35B C40B N4B -175.6(3) . . . . ?
C36B C35B C40B C39B 6.2(4) . . . . ?
C36B C37B C38B C39B 3.2(6) . . . . ?
C37B C38B C39B O4B -179.8(3) . . . . ?
C37B C38B C39B C40B -0.5(5) . . . . ?
C38B C39B C40B N4B 177.7(3) . . . . ?
C38B C39B C40B C35B -4.2(5) . . . . ?
C39B O4B C48B C47B -1.0(4) . . . . ?
C39B O4B C48B C49B 178.5(3) . . . . ?
C40B N4B C47B C48B 3.9(4) . . . . ?
C40B N4B C47B C52B -176.5(3) . . . . ?
C40B C35B C36B C37B -3.8(5) . . . . ?
C41B C42B C43B C44B -2.2(4) . . . . ?
C41B C42B C53B C54B 59.3(3) . . . . ?
C41B C42B C53B C55B 179.0(2) . . . . ?
C41B C42B C53B C56B -61.4(3) . . . . ?
C42B C41B C46B N3B 175.1(2) . . . . ?
C42B C41B C46B C45B -2.2(4) . . . . ?
C42B C43B C44B C45B -0.2(4) . . . . ?
C42B C43B C44B C57B 179.4(3) . . . . ?
C43B C42B C53B C54B -120.2(3) . . . . ?
C43B C42B C53B C55B -0.6(4) . . . . ?
C43B C42B C53B C56B 119.0(3) . . . . ?
C43B C44B C45B C46B 1.4(4) . . . . ?
C43B C44B C57B C58B -180.0(2) . . . . ?
C43B C44B C57B C59B 60.1(3) . . . . ?
C43B C44B C57B C60B -59.8(3) . . . . ?
C44B C45B C46B N3B -177.1(3) . . . . ?
C44B C45B C46B C41B -0.2(4) . . . . ?
C45B C44B C57B C58B -0.4(4) . . . . ?
C45B C44B C57B C59B -120.4(3) . . . . ?
C45B C44B C57B C60B 119.7(3) . . . . ?
C46B N3B C35B C36B -16.4(5) . . . . ?
C46B N3B C35B C40B 164.0(3) . . . . ?
C46B C41B C42B C43B 3.3(4) . . . . ?
C46B C41B C42B C53B -176.3(2) . . . . ?
C47B N4B C40B C35B -179.0(3) . . . . ?
C47B N4B C40B C39B -0.9(4) . . . . ?
C47B C48B C49B C50B 1.3(4) . . . . ?
C47B C48B C49B C61B -177.2(3) . . . . ?
C48B O4B C39B C38B -176.8(3) . . . . ?
C48B O4B C39B C40B 3.9(4) . . . . ?
C48B C47B C52B C51B 1.3(4) . . . . ?
C48B C49B C50B C51B 0.2(4) . . . . ?
C48B C49B C61B C62B 59.8(3) . . . . ?
C48B C49B C61B C63B 178.8(3) . . . . ?
C48B C49B C61B C64B -61.7(3) . . . . ?
C49B C50B C51B C52B -1.0(4) . . . . ?
C49B C50B C51B C65B 178.5(3) . . . . ?
C50B C49B C61B C62B -118.6(3) . . . . ?
C50B C49B C61B C63B 0.3(4) . . . . ?
C50B C49B C61B C64B 119.8(3) . . . . ?
C50B C51B C52B C47B 0.2(4) . . . . ?
C50B C51B C65B C66B 7.6(4) . . . . ?
C50B C51B C65B C67B 127.5(3) . . . . ?
C50B C51B C65B C68B -112.9(3) . . . . ?
C52B C47B C48B O4B 177.4(3) . . . . ?
C52B C47B C48B C49B -2.1(4) . . . . ?
C52B C51B C65B C66B -172.9(3) . . . . ?
C52B C51B C65B C67B -52.9(3) . . . . ?
C52B C51B C65B C68B 66.7(3) . . . . ?
C53B C42B C43B C44B 177.4(3) . . . . ?
C57B C44B C45B C46B -178.1(3) . . . . ?
C61B C49B C50B C51B 178.8(2) . . . . ?
C65B C51B C52B C47B -179.3(3) . . . . ?
Fe1C O1C C1C C2C 165.0(2) . . . . ?
Fe1C O1C C1C C6C -14.1(3) . . . . ?
Fe1C O3C C41C C42C 168.6(2) . . . . ?
Fe1C O3C C41C C46C -11.5(3) . . . . ?
Fe1C N1C C6C C1C 5.2(3) . . . . ?
Fe1C N1C C6C C5C -170.0(2) . . . . ?
Fe1C N1C C7C C8C -161.2(2) . . . . ?
Fe1C N1C C7C C12C 17.8(3) . . . . ?
Fe1C N2C C12C C7C -18.0(3) . . . . ?
Fe1C N2C C12C C11C 164.0(2) . . . . ?
Fe1C N2C C13C C14C -159.2(2) . . . . ?
Fe1C N2C C13C C18C 19.1(4) . . . . ?
Fe1C N3C C35C C36C -159.1(2) . . . . ?
Fe1C N3C C35C C40C 20.0(3) . . . . ?
Fe1C N3C C46C C41C 4.1(3) . . . . ?
Fe1C N3C C46C C45C -170.9(2) . . . . ?
Fe1C N4C C40C C35C -13.0(3) . . . . ?
Fe1C N4C C40C C39C 170.4(2) . . . . ?
Fe1C N4C C47C C48C -169.65(19) . . . . ?
Fe1C N4C C47C C52C 10.2(4) . . . . ?
O1C C1C C2C C3C 177.4(3) . . . . ?
O1C C1C C2C C19C -5.3(4) . . . . ?
O1C C1C C6C N1C 5.6(3) . . . . ?
O1C C1C C6C C5C -178.8(2) . . . . ?
O2C C11C C12C N2C -1.3(4) . . . . ?
O2C C11C C12C C7C -179.3(2) . . . . ?
O2C C14C C15C C16C 178.9(2) . . . . ?
O2C C14C C15C C27C 2.3(4) . . . . ?
O3C C41C C42C C43C 178.4(2) . . . . ?
O3C C41C C42C C53C -3.5(4) . . . . ?
O3C C41C C46C N3C 4.6(3) . . . . ?
O3C C41C C46C C45C -180.0(2) . . . . ?
O4C C39C C40C N4C 1.7(4) . . . . ?
O4C C39C C40C C35C -174.9(2) . . . . ?
O4C C48C C49C C50C 177.3(2) . . . . ?
O4C C48C C49C C61C -2.3(4) . . . . ?
N1C C7C C8C C9C -179.7(3) . . . . ?
N1C C7C C12C N2C 0.8(3) . . . . ?
N1C C7C C12C C11C 178.9(2) . . . . ?
N2C C13C C14C O2C -1.6(4) . . . . ?
N2C C13C C14C C15C 177.3(2) . . . . ?
N2C C13C C18C C17C -177.0(2) . . . . ?
N3C C35C C36C C37C -176.2(3) . . . . ?
N3C C35C C40C N4C -3.9(4) . . . . ?
N3C C35C C40C C39C 172.8(2) . . . . ?
N4C C47C C48C O4C 1.7(4) . . . . ?
N4C C47C C48C C49C -178.7(2) . . . . ?
N4C C47C C52C C51C -179.3(2) . . . . ?
C1C C2C C3C C4C 2.5(4) . . . . ?
C1C C2C C19C C20C 59.6(4) . . . . ?
C1C C2C C19C C21C 179.7(3) . . . . ?
C1C C2C C19C C22C -61.7(4) . . . . ?
C2C C1C C6C N1C -173.5(2) . . . . ?
C2C C1C C6C C5C 2.1(4) . . . . ?
C2C C3C C4C C5C 0.1(5) . . . . ?
C2C C3C C4C C23C 179.4(3) . . . . ?
C3C C2C C19C C20C -123.3(3) . . . . ?
C3C C2C C19C C21C -3.2(4) . . . . ?
C3C C2C C19C C22C 115.5(3) . . . . ?
C3C C4C C5C C6C -1.7(4) . . . . ?
C3C C4C C23C C24C 64.3(3) . . . . ?
C3C C4C C23C C25C -175.6(3) . . . . ?
C3C C4C C23C C26C -55.6(4) . . . . ?
C4C C5C C6C N1C 175.4(3) . . . . ?
C4C C5C C6C C1C 0.6(4) . . . . ?
C5C C4C C23C C24C -116.5(3) . . . . ?
C5C C4C C23C C25C 3.5(4) . . . . ?
C5C C4C C23C C26C 123.5(3) . . . . ?
C6C N1C C7C C8C 20.8(5) . . . . ?
C6C N1C C7C C12C -160.1(3) . . . . ?
C6C C1C C2C C3C -3.5(4) . . . . ?
C6C C1C C2C C19C 173.8(2) . . . . ?
C7C N1C C6C C1C -176.9(2) . . . . ?
C7C N1C C6C C5C 8.0(5) . . . . ?
C7C C8C C9C C10C 0.6(4) . . . . ?
C8C C7C C12C N2C -180.0(2) . . . . ?
C8C C7C C12C C11C -1.9(4) . . . . ?
C8C C9C C10C C11C -1.9(4) . . . . ?
C9C C10C C11C O2C -178.9(3) . . . . ?
C9C C10C C11C C12C 1.2(4) . . . . ?
C10C C11C C12C N2C 178.6(3) . . . . ?
C10C C11C C12C C7C 0.7(4) . . . . ?
C11C O2C C14C C13C 1.3(4) . . . . ?
C11C O2C C14C C15C -177.6(2) . . . . ?
C12C N2C C13C C14C 0.4(4) . . . . ?
C12C N2C C13C C18C 178.8(2) . . . . ?
C12C C7C C8C C9C 1.3(4) . . . . ?
C13C N2C C12C C7C 179.0(2) . . . . ?
C13C N2C C12C C11C 1.0(4) . . . . ?
C13C C14C C15C C16C 0.0(4) . . . . ?
C13C C14C C15C C27C -176.6(3) . . . . ?
C14C O2C C11C C10C -179.9(3) . . . . ?
C14C O2C C11C C12C 0.1(4) . . . . ?
C14C C13C C18C C17C 1.4(4) . . . . ?
C14C C15C C16C C17C 0.8(4) . . . . ?
C14C C15C C27C C28C 62.0(4) . . . . ?
C14C C15C C27C C29C -178.4(3) . . . . ?
C14C C15C C27C C30C -59.9(4) . . . . ?
C15C C16C C17C C18C -0.5(4) . . . . ?
C15C C16C C17C C31C -173.7(3) . . . . ?
C16C C15C C27C C28C -114.4(3) . . . . ?
C16C C15C C27C C29C 5.2(4) . . . . ?
C16C C15C C27C C30C 123.7(3) . . . . ?
C16C C17C C18C C13C -0.6(4) . . . . ?
C16C C17C C31C C32C 70.4(3) . . . . ?
C16C C17C C31C C33C -169.7(3) . . . . ?
C16C C17C C31C C34C -48.6(4) . . . . ?
C18C C13C C14C O2C -180.0(2) . . . . ?
C18C C13C C14C C15C -1.1(4) . . . . ?
C18C C17C C31C C32C -102.6(3) . . . . ?
C18C C17C C31C C33C 17.3(4) . . . . ?
C18C C17C C31C C34C 138.4(3) . . . . ?
C19C C2C C3C C4C -174.7(3) . . . . ?
C23C C4C C5C C6C 179.1(3) . . . . ?
C27C C15C C16C C17C 177.4(3) . . . . ?
C31C C17C C18C C13C 172.4(3) . . . . ?
C35C N3C C46C C41C -175.8(3) . . . . ?
C35C N3C C46C C45C 9.2(4) . . . . ?
C35C C36C C37C C38C 1.3(4) . . . . ?
C36C C35C C40C N4C 175.3(2) . . . . ?
C36C C35C C40C C39C -7.9(4) . . . . ?
C36C C37C C38C C39C -4.2(5) . . . . ?
C37C C38C C39C O4C -179.1(2) . . . . ?
C37C C38C C39C C40C 0.8(4) . . . . ?
C38C C39C C40C N4C -178.1(3) . . . . ?
C38C C39C C40C C35C 5.3(4) . . . . ?
C39C O4C C48C C47C 1.7(4) . . . . ?
C39C O4C C48C C49C -177.9(2) . . . . ?
C40C N4C C47C C48C -3.4(4) . . . . ?
C40C N4C C47C C52C 176.5(2) . . . . ?
C40C C35C C36C C37C 4.8(4) . . . . ?
C41C C42C C43C C44C 2.2(4) . . . . ?
C41C C42C C53C C54C 61.3(3) . . . . ?
C41C C42C C53C C55C -179.6(2) . . . . ?
C41C C42C C53C C56C -59.4(3) . . . . ?
C42C C41C C46C N3C -175.5(2) . . . . ?
C42C C41C C46C C45C -0.1(4) . . . . ?
C42C C43C C44C C45C -1.2(4) . . . . ?
C42C C43C C44C C57C 179.0(3) . . . . ?
C43C C42C C53C C54C -120.7(3) . . . . ?
C43C C42C C53C C55C -1.6(4) . . . . ?
C43C C42C C53C C56C 118.6(3) . . . . ?
C43C C44C C45C C46C -0.6(4) . . . . ?
C43C C44C C57C C58C 60.9(3) . . . . ?
C43C C44C C57C C59C -178.4(3) . . . . ?
C43C C44C C57C C60C -58.3(4) . . . . ?
C44C C45C C46C N3C 175.8(3) . . . . ?
C44C C45C C46C C41C 1.2(4) . . . . ?
C45C C44C C57C C58C -118.9(3) . . . . ?
C45C C44C C57C C59C 1.7(4) . . . . ?
C45C C44C C57C C60C 121.9(3) . . . . ?
C46C N3C C35C C36C 20.9(5) . . . . ?
C46C N3C C35C C40C -160.0(2) . . . . ?
C46C C41C C42C C43C -1.6(4) . . . . ?
C46C C41C C42C C53C 176.6(2) . . . . ?
C47C N4C C40C C35C 178.2(2) . . . . ?
C47C N4C C40C C39C 1.7(4) . . . . ?
C47C C48C C49C C50C -2.3(4) . . . . ?
C47C C48C C49C C61C 178.1(2) . . . . ?
C48C O4C C39C C38C 176.5(2) . . . . ?
C48C O4C C39C C40C -3.4(4) . . . . ?
C48C C47C C52C C51C 0.6(4) . . . . ?
C48C C49C C50C C51C 1.3(4) . . . . ?
C48C C49C C61C C62C 62.8(3) . . . . ?
C48C C49C C61C C63C -178.8(3) . . . . ?
C48C C49C C61C C64C -59.8(3) . . . . ?
C49C C50C C51C C52C 0.7(4) . . . . ?
C49C C50C C51C C65C -177.4(3) . . . . ?
C50C C49C C61C C62C -116.8(3) . . . . ?
C50C C49C C61C C63C 1.6(4) . . . . ?
C50C C49C C61C C64C 120.7(3) . . . . ?
C50C C51C C52C C47C -1.6(4) . . . . ?
C50C C51C C65C C68I 72.3(3) . . . . ?
C50C C51C C65C C68J 97.3(8) . . . . ?
C50C C51C C65C C66I -169.8(3) . . . . ?
C50C C51C C65C C66J -133.5(7) . . . . ?
C50C C51C C65C C67I -48.6(4) . . . . ?
C50C C51C C65C C67J -19.8(8) . . . . ?
C52C C47C C48C O4C -178.1(2) . . . . ?
C52C C47C C48C C49C 1.5(4) . . . . ?
C52C C51C C65C C68I -105.7(3) . . . . ?
C52C C51C C65C C68J -80.7(8) . . . . ?
C52C C51C C65C C66I 12.2(4) . . . . ?
C52C C51C C65C C66J 48.5(7) . . . . ?
C52C C51C C65C C67I 133.4(3) . . . . ?
C52C C51C C65C C67J 162.1(8) . . . . ?
C53C C42C C43C C44C -175.8(3) . . . . ?
C57C C44C C45C C46C 179.3(2) . . . . ?
C61C C49C C50C C51C -179.2(3) . . . . ?
C65C C51C C52C C47C 176.5(2) . . . . ?
Fe1D O1D C7D C8D -163.9(2) . . . . ?
Fe1D O1D C7D C12D 15.9(3) . . . . ?
Fe1D O3D C41D C42D -166.6(2) . . . . ?
Fe1D O3D C41D C46D 13.9(3) . . . . ?
Fe1D N1D C1D C2D 163.5(3) . . . . ?
Fe1D N1D C1D C6D -15.8(3) . . . . ?
Fe1D N1D C12D C7D -2.8(3) . . . . ?
Fe1D N1D C12D C11D 172.4(2) . . . . ?
Fe1D N2D C6D C1D 9.9(3) . . . . ?
Fe1D N2D C6D C5D -170.9(2) . . . . ?
Fe1D N2D C13D C14D 167.6(2) . . . . ?
Fe1D N2D C13D C18D -12.4(4) . . . . ?
Fe1D N3D C35D C36D 174.2(3) . . . . ?
Fe1D N3D C35D C40D -7.7(3) . . . . ?
Fe1D N3D C46D C41D 1.5(3) . . . . ?
Fe1D N3D C46D C45D -178.9(2) . . . . ?
Fe1D N4D C40D C35D 8.4(3) . . . . ?
Fe1D N4D C40D C39D -172.1(2) . . . . ?
Fe1D N4D C47D C48D 167.1(2) . . . . ?
Fe1D N4D C47D C52D -13.8(4) . . . . ?
O1D C7D C8D C9D -174.9(3) . . . . ?
O1D C7D C8D C19D 6.7(5) . . . . ?
O1D C7D C12D N1D -9.0(4) . . . . ?
O1D C7D C12D C11D 175.5(3) . . . . ?
O2D C5D C6D N2D 0.7(4) . . . . ?
O2D C5D C6D C1D 179.8(3) . . . . ?
O2D C14D C15D C16D -179.5(3) . . . . ?
O2D C14D C15D C27D -0.8(4) . . . . ?
O3D C41D C42D C43D -171.9(2) . . . . ?
O3D C41D C42D C53D 6.8(4) . . . . ?
O3D C41D C46D N3D -10.4(3) . . . . ?
O3D C41D C46D C45D 170.0(2) . . . . ?
O4D C39D C40D N4D 3.2(4) . . . . ?
O4D C39D C40D C35D -177.3(3) . . . . ?
O4D C48D C49D C50D 178.1(2) . . . . ?
O4D C48D C49D C61D -1.4(4) . . . . ?
N1D C1D C2D C3D 176.1(3) . . . . ?
N1D C1D C6D N2D 3.2(4) . . . . ?
N1D C1D C6D C5D -176.0(3) . . . . ?
N2D C13D C14D O2D 0.7(4) . . . . ?
N2D C13D C14D C15D -178.9(3) . . . . ?
N2D C13D C18D C17D 177.7(3) . . . . ?
N3D C35D C36D C37D 178.6(3) . . . . ?
N3D C35D C40D N4D -0.8(4) . . . . ?
N3D C35D C40D C39D 179.7(3) . . . . ?
N4D C47D C48D O4D 2.6(4) . . . . ?
N4D C47D C48D C49D -178.1(2) . . . . ?
N4D C47D C52D C51D 179.1(2) . . . . ?
C1D N1D C12D C7D 170.0(3) . . . . ?
C1D N1D C12D C11D -14.8(5) . . . . ?
C1D C2D C3D C4D 1.6(5) . . . . ?
C2D C1D C6D N2D -176.2(3) . . . . ?
C2D C1D C6D C5D 4.6(4) . . . . ?
C2D C3D C4D C5D 1.5(6) . . . . ?
C3D C4D C5D O2D 177.1(3) . . . . ?
C3D C4D C5D C6D -1.5(5) . . . . ?
C4D C5D C6D N2D 179.3(3) . . . . ?
C4D C5D C6D C1D -1.6(5) . . . . ?
C5D O2D C14D C13D -0.5(4) . . . . ?
C5D O2D C14D C15D 179.1(3) . . . . ?
C6D N2D C13D C14D -0.3(4) . . . . ?
C6D N2D C13D C18D 179.7(3) . . . . ?
C6D C1D C2D C3D -4.6(4) . . . . ?
C7D C8D C9D C10D -2.2(5) . . . . ?
C7D C8D C19D C20D 55.6(4) . . . . ?
C7D C8D C19D C21D 174.8(3) . . . . ?
C7D C8D C19D C22D -66.3(4) . . . . ?
C8D C7D C12D N1D 170.8(3) . . . . ?
C8D C7D C12D C11D -4.7(4) . . . . ?
C8D C9D C10D C11D -2.0(5) . . . . ?
C8D C9D C10D C23D 179.1(3) . . . . ?
C9D C8D C19D C20D -122.7(3) . . . . ?
C9D C8D C19D C21D -3.5(5) . . . . ?
C9D C8D C19D C22D 115.4(3) . . . . ?
C9D C10D C11D C12D 2.8(4) . . . . ?
C9D C10D C23D C24D 62.3(4) . . . . ?
C9D C10D C23D C25D -176.6(3) . . . . ?
C9D C10D C23D C26D -56.9(5) . . . . ?
C10D C11D C12D N1D -174.2(3) . . . . ?
C10D C11D C12D C7D 0.5(4) . . . . ?
C11D C10D C23D C24D -116.6(4) . . . . ?
C11D C10D C23D C25D 4.5(5) . . . . ?
C11D C10D C23D C26D 124.2(4) . . . . ?
C12D N1D C1D C2D -9.3(5) . . . . ?
C12D N1D C1D C6D 171.4(3) . . . . ?
C12D C7D C8D C9D 5.4(4) . . . . ?
C12D C7D C8D C19D -173.1(3) . . . . ?
C13D N2D C6D C1D -179.6(2) . . . . ?
C13D N2D C6D C5D -0.4(4) . . . . ?
C13D C14D C15D C16D 0.1(4) . . . . ?
C13D C14D C15D C27D 178.8(3) . . . . ?
C14D O2D C5D C4D -178.8(3) . . . . ?
C14D O2D C5D C6D -0.2(4) . . . . ?
C14D C13D C18D C17D -2.3(4) . . . . ?
C14D C15D C16D C17D -0.3(4) . . . . ?
C14D C15D C27D C28D 59.6(4) . . . . ?
C14D C15D C27D C29D 177.3(3) . . . . ?
C14D C15D C27D C30D -62.9(4) . . . . ?
C15D C16D C17D C18D -0.8(4) . . . . ?
C15D C16D C17D C31D 178.6(3) . . . . ?
C16D C15D C27D C28D -121.7(3) . . . . ?
C16D C15D C27D C29D -4.1(4) . . . . ?
C16D C15D C27D C30D 115.7(3) . . . . ?
C16D C17D C18D C13D 2.1(4) . . . . ?
C16D C17D C31D C32D -0.4(4) . . . . ?
C16D C17D C31D C33D 120.7(3) . . . . ?
C16D C17D C31D C34D -118.9(3) . . . . ?
C18D C13D C14D O2D -179.2(3) . . . . ?
C18D C13D C14D C15D 1.1(4) . . . . ?
C18D C17D C31D C32D 178.9(3) . . . . ?
C18D C17D C31D C33D -59.9(4) . . . . ?
C18D C17D C31D C34D 60.4(4) . . . . ?
C19D C8D C9D C10D 176.2(3) . . . . ?
C23D C10D C11D C12D -178.3(3) . . . . ?
C27D C15D C16D C17D -179.0(3) . . . . ?
C31D C17D C18D C13D -177.3(3) . . . . ?
C35D N3D C46D C41D 176.8(3) . . . . ?
C35D N3D C46D C45D -3.6(5) . . . . ?
C35D C36D C37D C38D 0.4(6) . . . . ?
C36D C35D C40D N4D 177.5(3) . . . . ?
C36D C35D C40D C39D -2.0(4) . . . . ?
C36D C37D C38D C39D -0.2(6) . . . . ?
C37D C38D C39D O4D 178.4(3) . . . . ?
C37D C38D C39D C40D -1.2(5) . . . . ?
C38D C39D C40D N4D -177.2(3) . . . . ?
C38D C39D C40D C35D 2.3(4) . . . . ?
C39D O4D C48D C47D -0.8(4) . . . . ?
C39D O4D C48D C49D 179.9(2) . . . . ?
C40D N4D C47D C48D -1.5(4) . . . . ?
C40D N4D C47D C52D 177.6(2) . . . . ?
C40D C35D C36D C37D 0.7(5) . . . . ?
C41D C42D C43D C44D -1.1(4) . . . . ?
C41D C42D C53D C54D 57.4(3) . . . . ?
C41D C42D C53D C55D 177.6(2) . . . . ?
C41D C42D C53D C56D -63.3(3) . . . . ?
C42D C41D C46D N3D 170.1(2) . . . . ?
C42D C41D C46D C45D -9.6(4) . . . . ?
C42D C43D C44D C45D -3.7(4) . . . . ?
C42D C43D C44D C57D 177.8(3) . . . . ?
C43D C42D C53D C54D -123.9(3) . . . . ?
C43D C42D C53D C55D -3.7(4) . . . . ?
C43D C42D C53D C56D 115.4(3) . . . . ?
C43D C44D C45D C46D 1.8(4) . . . . ?
C43D C44D C57D C58D 65.2(3) . . . . ?
C43D C44D C57D C59D -175.2(2) . . . . ?
C43D C44D C57D C60D -55.2(3) . . . . ?
C44D C45D C46D N3D -174.8(3) . . . . ?
C44D C45D C46D C41D 4.8(4) . . . . ?
C45D C44D C57D C58D -113.3(3) . . . . ?
C45D C44D C57D C59D 6.4(4) . . . . ?
C45D C44D C57D C60D 126.3(3) . . . . ?
C46D N3D C35D C36D -1.0(5) . . . . ?
C46D N3D C35D C40D 177.0(3) . . . . ?
C46D C41D C42D C43D 7.6(4) . . . . ?
C46D C41D C42D C53D -173.7(2) . . . . ?
C47D N4D C40D C35D 179.1(2) . . . . ?
C47D N4D C40D C39D -1.4(4) . . . . ?
C47D C48D C49D C50D -1.2(4) . . . . ?
C47D C48D C49D C61D 179.3(2) . . . . ?
C48D O4D C39D C38D 178.4(3) . . . . ?
C48D O4D C39D C40D -2.0(4) . . . . ?
C48D C47D C52D C51D -1.8(4) . . . . ?
C48D C49D C50D C51D -1.5(4) . . . . ?
C48D C49D C61D C62D 64.1(3) . . . . ?
C48D C49D C61D C63D -176.9(3) . . . . ?
C48D C49D C61D C64D -57.6(4) . . . . ?
C49D C50D C51D C52D 2.4(4) . . . . ?
C49D C50D C51D C65D 179.2(3) . . . . ?
C50D C49D C61D C62D -115.3(3) . . . . ?
C50D C49D C61D C63D 3.6(4) . . . . ?
C50D C49D C61D C64D 123.0(3) . . . . ?
C50D C51D C52D C47D -0.6(4) . . . . ?
C50D C51D C65D C66D 56.8(4) . . . . ?
C50D C51D C65D C67D 177.7(3) . . . . ?
C50D C51D C65D C68D -62.6(4) . . . . ?
C52D C47D C48D O4D -176.5(2) . . . . ?
C52D C47D C48D C49D 2.8(4) . . . . ?
C52D C51D C65D C66D -126.5(3) . . . . ?
C52D C51D C65D C67D -5.6(4) . . . . ?
C52D C51D C65D C68D 114.1(3) . . . . ?
C53D C42D C43D C44D -179.8(2) . . . . ?
C57D C44D C45D C46D -179.7(2) . . . . ?
C61D C49D C50D C51D 178.0(3) . . . . ?
C65D C51D C52D C47D -177.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2002644'
loop_
_audit_author_name
_audit_author_address
'Anssi Peuronen'
;University of Turku
Finland
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: These voids could be large enough for solvent inclusion. However, no residual electron density was found within these voids.
;
# Added during the CSD deposition process: Friday 08 May 2020 09:11 AM
# end Validation Reply Form

_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H86 Fe N4 O4'
_chemical_formula_sum            'C68 H86 Fe N4 O4'
_chemical_formula_weight         1079.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.6261(9)
_cell_length_b                   26.6719(9)
_cell_length_c                   23.2777(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.960(4)
_cell_angle_gamma                90
_cell_volume                     12682.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.7120
_cell_measurement_theta_min      4.2980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 17 0 0.0262
0 -17 0 0.0262
-13 -1 3 0.0723
13 2 -3 0.0695
0 9 -13 0.0214
0 -9 13 0.0214
-10 -6 -6 0.0576
-4 5 14 0.0426
-8 8 -8 0.0476
0 -10 -12 0.0364
0 10 12 0.0364

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 16.9991 0.0025 -0.0073 0.0203 0.9813
-0.0004 -16.9991 -0.0025 0.0073 -0.0203 -0.9813
-13.0000 -0.9996 2.9991 -0.0097 0.9720 -0.0778
13.0000 1.9995 -2.9990 0.0092 -0.9708 0.1356
0.0001 9.0003 -12.9998 0.8636 -0.0377 0.5275
-0.0001 -9.0003 12.9998 -0.8636 0.0377 -0.5275
-10.0002 -5.9989 -6.0021 0.5492 0.7105 -0.3567
-3.9998 4.9990 14.0016 -0.8778 0.3541 0.2743
-7.9998 8.0004 -8.0001 0.6474 0.5717 0.4555
-0.0003 -9.9987 -12.0025 0.8050 -0.0566 -0.5698
0.0003 9.9987 12.0025 -0.8050 0.0566 0.5698

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41536
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.829
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  29.00   1.00   17.50    --  -41.90  37.00-180.00   91
  2  ω   -113.00 -31.00   1.00   17.50    --  -41.90 -57.00  30.00   82
  3  ω     55.00  82.00   1.00   17.50    --   41.90-125.00-180.00   27
  4  ω     30.00 134.00   1.00   70.00    --  106.66 -30.00-120.00  104
  5  ω     49.00 122.00   1.00   70.00    --  106.66-125.00 -60.00   73
  6  ω     81.00 166.00   1.00   70.00    --  106.66  45.00-120.00   85
  7  ω     36.00 124.00   1.00   70.00    --  106.66 -77.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146170000
_diffrn_orient_matrix_UB_12      -0.0004197000
_diffrn_orient_matrix_UB_13      -0.0667218000
_diffrn_orient_matrix_UB_21      -0.0739996000
_diffrn_orient_matrix_UB_22      0.0011934000
_diffrn_orient_matrix_UB_23      0.0037260000
_diffrn_orient_matrix_UB_31      0.0014076000
_diffrn_orient_matrix_UB_32      0.0577244000
_diffrn_orient_matrix_UB_33      -0.0006161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13459
_reflns_number_total             23680
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         23680
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+4.1887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60D-C57B \\sim C60C-C57B \\sim C59D-C57B \\sim C59C-C57B \\sim C58D-C57B
\\sim C58C-C57B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C58C) = Uanis(C58D) = Uanis(C59C) = Uanis(C59D) = Uanis(C60C) =
Uanis(C60D)
4. Others
 Sof(C58D)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59D)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60D)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C58C)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59C)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60C)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C10A(H10A), C12A(H12A), C16A(H16A), C18A(H18A),
 C36A(H36A), C37A(H37A), C38A(H38A), C44A(H44A), C46A(H46A), C50A(H50A),
 C52A(H52A), C2B(H2B), C3B(H3B), C4B(H4B), C10B(H10B), C12B(H12B), C16B(H16B),
 C18B(H18B), C36B(H36B), C37B(H37B), C38B(H38B), C44B(H44B), C46B(H46B),
 C50B(H50B), C52B(H52B)
5.b Idealised Me refined with riding coordinates:
 C58D(H58D,H58E,H58F), C59D(H59D,H59E,H59F), C60D(H60D,H60E,H60F)
5.c Idealised Me refined as rotating group:
 C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C32A(H32D,H32E,H32F), C33A(H33D,
 H33E,H33F), C34A(H34D,H34E,H34F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F),
 C56A(H56D,H56E,H56F), C58A(H58G,H58H,H58I), C59A(H59G,H59H,H59I), C60A(H60G,
 H60H,H60I), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F),
 C66A(H66D,H66E,H66F), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F), C20B(H20A,
 H20B,H20C), C21B(H21A,H21B,H21C), C22B(H22A,H22B,H22C), C24B(H24A,H24B,H24C),
 C25B(H25A,H25B,H25C), C26B(H26A,H26B,H26C), C28B(H28A,H28B,H28C), C29B(H29A,
 H29B,H29C), C30B(H30A,H30B,H30C), C32B(H32A,H32B,H32C), C33B(H33A,H33B,H33C),
 C34B(H34A,H34B,H34C), C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C), C56B(H56A,
 H56B,H56C), C58C(H58A,H58B,H58C), C59C(H59A,H59B,H59C), C60C(H60A,H60B,H60C),
 C62B(H62A,H62B,H62C), C63B(H63A,H63B,H63C), C64B(H64A,H64B,H64C), C66B(H66A,
 H66B,H66C), C67B(H67A,H67B,H67C), C68B(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.56076(3) 0.52491(3) 0.76508(3) 0.02571(16) Uani 1 1 d . . . . .
O1A O 0.54374(15) 0.45148(11) 0.77092(13) 0.0287(7) Uani 1 1 d . . . . .
O2A O 0.61600(17) 0.67252(12) 0.65806(14) 0.0340(8) Uani 1 1 d . . . . .
O3A O 0.47765(15) 0.56508(12) 0.74823(13) 0.0301(7) Uani 1 1 d . . . . .
O4A O 0.75177(15) 0.47332(13) 0.90357(13) 0.0331(7) Uani 1 1 d . . . . .
N1A N 0.56539(17) 0.50090(14) 0.68075(16) 0.0253(8) Uani 1 1 d . . . . .
N2A N 0.60285(19) 0.58722(14) 0.72629(16) 0.0286(8) Uani 1 1 d . . . . .
N3A N 0.54157(18) 0.54291(14) 0.84781(15) 0.0260(8) Uani 1 1 d . . . . .
N4A N 0.65103(18) 0.50815(14) 0.81917(16) 0.0266(8) Uani 1 1 d . . . . .
C1A C 0.5686(2) 0.53787(17) 0.64142(19) 0.0266(9) Uani 1 1 d . . . . .
C2A C 0.5545(2) 0.53641(18) 0.58042(19) 0.0291(10) Uani 1 1 d . . . . .
H2A H 0.540457 0.506631 0.561947 0.035 Uiso 1 1 calc R . . . .
C3A C 0.5612(2) 0.57847(18) 0.54830(19) 0.0307(10) Uani 1 1 d . . . . .
H3A H 0.551570 0.576758 0.508123 0.037 Uiso 1 1 calc R . . . .
C4A C 0.5827(2) 0.62484(19) 0.5746(2) 0.0337(11) Uani 1 1 d . . . . .
H4A H 0.587591 0.652948 0.552001 0.040 Uiso 1 1 calc R . . . .
C5A C 0.5957(2) 0.62735(17) 0.6326(2) 0.0297(10) Uani 1 1 d . . . . .
C6A C 0.5898(2) 0.58540(16) 0.6686(2) 0.0255(9) Uani 1 1 d . . . . .
C7A C 0.5650(2) 0.44977(16) 0.6744(2) 0.0263(9) Uani 1 1 d . . . . .
C8A C 0.5556(2) 0.42435(18) 0.7268(2) 0.0297(10) Uani 1 1 d . . . . .
C9A C 0.5610(2) 0.37123(18) 0.7295(2) 0.0317(10) Uani 1 1 d . . . . .
C10A C 0.5705(2) 0.34705(18) 0.6793(2) 0.0346(11) Uani 1 1 d . . . . .
H10A H 0.571234 0.312191 0.679898 0.041 Uiso 1 1 calc R . . . .
C11A C 0.5791(2) 0.37105(18) 0.6266(2) 0.0334(11) Uani 1 1 d . . . . .
C12A C 0.5763(2) 0.42254(17) 0.6247(2) 0.0293(10) Uani 1 1 d . . . . .
H12A H 0.581869 0.439409 0.590761 0.035 Uiso 1 1 calc R . . . .
C13A C 0.6230(2) 0.63272(18) 0.7518(2) 0.0306(10) Uani 1 1 d . . . . .
C14A C 0.6289(2) 0.67564(18) 0.7185(2) 0.0298(10) Uani 1 1 d . . . . .
C15A C 0.6467(2) 0.72234(18) 0.7436(2) 0.0327(11) Uani 1 1 d . . . . .
C16A C 0.6574(2) 0.72319(19) 0.8034(2) 0.0361(11) Uani 1 1 d . . . . .
H16A H 0.668625 0.753719 0.821358 0.043 Uiso 1 1 calc R . . . .
C17A C 0.6526(2) 0.68179(19) 0.8388(2) 0.0335(11) Uani 1 1 d . . . . .
C18A C 0.6356(2) 0.63664(18) 0.8119(2) 0.0322(10) Uani 1 1 d . . . . .
H18A H 0.632461 0.608202 0.834517 0.039 Uiso 1 1 calc R . . . .
C19A C 0.5611(3) 0.3436(2) 0.7874(2) 0.0399(12) Uani 1 1 d . . . . .
C20A C 0.4986(3) 0.3546(2) 0.8141(3) 0.0473(14) Uani 1 1 d . . . . .
H20D H 0.496228 0.389759 0.822240 0.071 Uiso 1 1 calc GR . . . .
H20E H 0.499417 0.335929 0.849527 0.071 Uiso 1 1 calc GR . . . .
H20F H 0.461034 0.344831 0.787398 0.071 Uiso 1 1 calc GR . . . .
C21A C 0.5666(4) 0.2868(2) 0.7807(3) 0.0575(17) Uani 1 1 d . . . . .
H21D H 0.528458 0.274489 0.756445 0.086 Uiso 1 1 calc GR . . . .
H21E H 0.569734 0.271212 0.818162 0.086 Uiso 1 1 calc GR . . . .
H21F H 0.604919 0.279025 0.763301 0.086 Uiso 1 1 calc GR . . . .
C22A C 0.6202(3) 0.3617(2) 0.8292(2) 0.0455(13) Uani 1 1 d . . . . .
H22D H 0.659612 0.355144 0.812842 0.068 Uiso 1 1 calc GR . . . .
H22E H 0.621807 0.344202 0.865454 0.068 Uiso 1 1 calc GR . . . .
H22F H 0.616404 0.397047 0.835693 0.068 Uiso 1 1 calc GR . . . .
C23A C 0.5907(3) 0.3386(2) 0.5743(2) 0.0410(12) Uani 1 1 d . . . . .
C24A C 0.5289(3) 0.3077(2) 0.5550(3) 0.0538(15) Uani 1 1 d . . . . .
H24D H 0.519296 0.287112 0.586633 0.081 Uiso 1 1 calc GR . . . .
H24E H 0.535875 0.286704 0.522912 0.081 Uiso 1 1 calc GR . . . .
H24F H 0.492697 0.329784 0.543368 0.081 Uiso 1 1 calc GR . . . .
C25A C 0.6064(3) 0.3705(2) 0.5229(2) 0.0485(14) Uani 1 1 d . . . . .
H25D H 0.571064 0.393372 0.511473 0.073 Uiso 1 1 calc GR . . . .
H25E H 0.611948 0.348902 0.490955 0.073 Uiso 1 1 calc GR . . . .
H25F H 0.646007 0.388992 0.534277 0.073 Uiso 1 1 calc GR . . . .
C26A C 0.6492(3) 0.3034(2) 0.5910(3) 0.0548(16) Uani 1 1 d . . . . .
H26D H 0.687724 0.322964 0.603469 0.082 Uiso 1 1 calc GR . . . .
H26E H 0.656151 0.283626 0.557926 0.082 Uiso 1 1 calc GR . . . .
H26F H 0.640459 0.281764 0.621890 0.082 Uiso 1 1 calc GR . . . .
C27A C 0.6507(3) 0.76990(18) 0.7068(2) 0.0371(11) Uani 1 1 d . . . . .
C28A C 0.5825(3) 0.7813(2) 0.6739(3) 0.0478(14) Uani 1 1 d . . . . .
H28D H 0.567244 0.753010 0.650412 0.072 Uiso 1 1 calc GR . . . .
H28E H 0.585024 0.810124 0.649515 0.072 Uiso 1 1 calc GR . . . .
H28F H 0.552723 0.788062 0.701167 0.072 Uiso 1 1 calc GR . . . .
C29A C 0.6737(3) 0.8148(2) 0.7447(3) 0.0483(14) Uani 1 1 d . . . . .
H29D H 0.643327 0.820914 0.771693 0.072 Uiso 1 1 calc GR . . . .
H29E H 0.676018 0.843851 0.720733 0.072 Uiso 1 1 calc GR . . . .
H29F H 0.716218 0.807967 0.765673 0.072 Uiso 1 1 calc GR . . . .
C30A C 0.7014(3) 0.7623(2) 0.6648(2) 0.0422(12) Uani 1 1 d . . . . .
H30D H 0.743118 0.754326 0.686506 0.063 Uiso 1 1 calc GR . . . .
H30E H 0.705015 0.792551 0.643111 0.063 Uiso 1 1 calc GR . . . .
H30F H 0.687542 0.735354 0.638645 0.063 Uiso 1 1 calc GR . . . .
C31A C 0.6592(3) 0.6883(2) 0.9047(2) 0.0441(13) Uani 1 1 d . . . . .
C32A C 0.5975(3) 0.7173(3) 0.9177(3) 0.068(2) Uani 1 1 d . . . . .
H32D H 0.596102 0.749556 0.899136 0.102 Uiso 1 1 calc GR . . . .
H32E H 0.599439 0.721725 0.958791 0.102 Uiso 1 1 calc GR . . . .
H32F H 0.558954 0.698662 0.903079 0.102 Uiso 1 1 calc GR . . . .
C33A C 0.6624(4) 0.6394(2) 0.9366(2) 0.0624(19) Uani 1 1 d . . . . .
H33D H 0.624593 0.619641 0.922701 0.094 Uiso 1 1 calc GR . . . .
H33E H 0.663388 0.645658 0.977340 0.094 Uiso 1 1 calc GR . . . .
H33F H 0.701262 0.621680 0.930257 0.094 Uiso 1 1 calc GR . . . .
C34A C 0.7194(3) 0.7188(2) 0.9272(2) 0.0525(15) Uani 1 1 d . . . . .
H34D H 0.757811 0.701782 0.918249 0.079 Uiso 1 1 calc GR . . . .
H34E H 0.722043 0.722561 0.968482 0.079 Uiso 1 1 calc GR . . . .
H34F H 0.716530 0.751209 0.909199 0.079 Uiso 1 1 calc GR . . . .
C35A C 0.5808(2) 0.52119(17) 0.89215(19) 0.0287(10) Uani 1 1 d . . . . .
C36A C 0.5710(2) 0.51419(19) 0.9502(2) 0.0340(11) Uani 1 1 d . . . . .
H36A H 0.531049 0.522848 0.961766 0.041 Uiso 1 1 calc R . . . .
C37A C 0.6200(3) 0.4946(2) 0.9901(2) 0.0398(12) Uani 1 1 d . . . . .
H37A H 0.612279 0.490019 1.028141 0.048 Uiso 1 1 calc R . . . .
C38A C 0.6814(2) 0.4813(2) 0.9750(2) 0.0359(11) Uani 1 1 d . . . . .
H38A H 0.714305 0.469491 1.003041 0.043 Uiso 1 1 calc R . . . .
C39A C 0.6921(2) 0.48606(18) 0.9186(2) 0.0305(10) Uani 1 1 d . . . . .
C40A C 0.6423(2) 0.50438(17) 0.87480(19) 0.0275(10) Uani 1 1 d . . . . .
C41A C 0.4906(2) 0.57566(17) 0.84991(19) 0.0268(9) Uani 1 1 d . . . . .
C42A C 0.4594(2) 0.58893(17) 0.7929(2) 0.0305(10) Uani 1 1 d . . . . .
C43A C 0.4109(2) 0.62738(17) 0.7867(2) 0.0282(10) Uani 1 1 d . . . . .
C44A C 0.3943(2) 0.64818(18) 0.8373(2) 0.0337(11) Uani 1 1 d . . . . .
H44A H 0.361677 0.672460 0.833817 0.040 Uiso 1 1 calc R . . . .
C45A C 0.4237(2) 0.63498(18) 0.8939(2) 0.0317(10) Uani 1 1 d . . . . .
C46A C 0.4719(2) 0.59904(18) 0.8993(2) 0.0317(10) Uani 1 1 d . . . . .
H46A H 0.492472 0.590071 0.935930 0.038 Uiso 1 1 calc R . . . .
C47A C 0.7108(2) 0.49282(17) 0.8040(2) 0.0280(10) Uani 1 1 d . . . . .
C48A C 0.7615(2) 0.47605(17) 0.84598(19) 0.0276(9) Uani 1 1 d . . . . .
C49A C 0.8221(2) 0.46165(17) 0.8311(2) 0.0303(10) Uani 1 1 d . . . . .
C50A C 0.8283(2) 0.46256(17) 0.7723(2) 0.0305(10) Uani 1 1 d . . . . .
H50A H 0.867739 0.452038 0.761276 0.037 Uiso 1 1 calc R . . . .
C51A C 0.7785(2) 0.47843(17) 0.7286(2) 0.0275(9) Uani 1 1 d . . . . .
C52A C 0.7204(2) 0.49408(17) 0.7464(2) 0.0271(9) Uani 1 1 d . . . . .
H52A H 0.686864 0.505762 0.718757 0.033 Uiso 1 1 calc R . . . .
C53A C 0.3811(2) 0.64552(18) 0.7265(2) 0.0319(10) Uani 1 1 d . . . . .
C54A C 0.4356(3) 0.6666(2) 0.6946(2) 0.0425(13) Uani 1 1 d . . . . .
H54D H 0.458851 0.692453 0.717715 0.064 Uiso 1 1 calc GR . . . .
H54E H 0.416677 0.680431 0.657986 0.064 Uiso 1 1 calc GR . . . .
H54F H 0.465423 0.640237 0.688145 0.064 Uiso 1 1 calc GR . . . .
C55A C 0.3457(3) 0.60242(19) 0.6914(2) 0.0407(12) Uani 1 1 d . . . . .
H55D H 0.375652 0.575098 0.689365 0.061 Uiso 1 1 calc GR . . . .
H55E H 0.329971 0.613873 0.652862 0.061 Uiso 1 1 calc GR . . . .
H55F H 0.309513 0.591332 0.709902 0.061 Uiso 1 1 calc GR . . . .
C56A C 0.3300(3) 0.68699(19) 0.7297(2) 0.0417(12) Uani 1 1 d . . . . .
H56D H 0.295562 0.674532 0.749624 0.063 Uiso 1 1 calc GR . . . .
H56E H 0.312170 0.697114 0.691217 0.063 Uiso 1 1 calc GR . . . .
H56F H 0.350501 0.715243 0.750441 0.063 Uiso 1 1 calc GR . . . .
C57A C 0.4013(3) 0.66154(19) 0.9460(2) 0.0372(11) Uani 1 1 d . . . . .
C58A C 0.4090(3) 0.71821(19) 0.9394(2) 0.0428(13) Uani 1 1 d . . . . .
H58G H 0.454227 0.726015 0.938028 0.064 Uiso 1 1 calc GR . . . .
H58H H 0.394640 0.734989 0.971893 0.064 Uiso 1 1 calc GR . . . .
H58I H 0.383120 0.729175 0.904230 0.064 Uiso 1 1 calc GR . . . .
C59A C 0.3295(3) 0.6486(2) 0.9482(2) 0.0469(14) Uani 1 1 d . . . . .
H59G H 0.303799 0.658174 0.912289 0.070 Uiso 1 1 calc GR . . . .
H59H H 0.314347 0.666357 0.979628 0.070 Uiso 1 1 calc GR . . . .
H59I H 0.325333 0.613187 0.953937 0.070 Uiso 1 1 calc GR . . . .
C60A C 0.4412(3) 0.6458(2) 1.0034(2) 0.0482(14) Uani 1 1 d . . . . .
H60G H 0.435053 0.610661 1.009666 0.072 Uiso 1 1 calc GR . . . .
H60H H 0.426974 0.664550 1.034609 0.072 Uiso 1 1 calc GR . . . .
H60I H 0.486766 0.652359 1.002105 0.072 Uiso 1 1 calc GR . . . .
C61A C 0.8787(2) 0.44527(18) 0.8775(2) 0.0340(11) Uani 1 1 d . . . . .
C62A C 0.8964(3) 0.4873(2) 0.9218(2) 0.0431(13) Uani 1 1 d . . . . .
H62D H 0.910633 0.516272 0.902524 0.065 Uiso 1 1 calc GR . . . .
H62E H 0.931037 0.476176 0.950899 0.065 Uiso 1 1 calc GR . . . .
H62F H 0.858714 0.495743 0.939815 0.065 Uiso 1 1 calc GR . . . .
C63A C 0.9403(3) 0.4332(3) 0.8498(3) 0.0523(16) Uani 1 1 d . . . . .
H63D H 0.931146 0.406016 0.822883 0.078 Uiso 1 1 calc GR . . . .
H63E H 0.975166 0.423762 0.879567 0.078 Uiso 1 1 calc GR . . . .
H63F H 0.953066 0.462225 0.829768 0.078 Uiso 1 1 calc GR . . . .
C64A C 0.8586(3) 0.39752(19) 0.9074(2) 0.0412(12) Uani 1 1 d . . . . .
H64D H 0.822156 0.404770 0.927527 0.062 Uiso 1 1 calc GR . . . .
H64E H 0.894776 0.385840 0.934491 0.062 Uiso 1 1 calc GR . . . .
H64F H 0.846380 0.372089 0.878717 0.062 Uiso 1 1 calc GR . . . .
C65A C 0.7896(2) 0.47767(18) 0.6652(2) 0.0295(10) Uani 1 1 d . . . . .
C66A C 0.8544(3) 0.5016(2) 0.6582(2) 0.0492(15) Uani 1 1 d . . . . .
H66D H 0.853718 0.536308 0.669206 0.074 Uiso 1 1 calc GR . . . .
H66E H 0.861628 0.499187 0.618425 0.074 Uiso 1 1 calc GR . . . .
H66F H 0.888986 0.484693 0.682473 0.074 Uiso 1 1 calc GR . . . .
C67A C 0.7887(3) 0.4227(2) 0.6444(2) 0.0531(15) Uani 1 1 d . . . . .
H67D H 0.824037 0.404645 0.666340 0.080 Uiso 1 1 calc GR . . . .
H67E H 0.793640 0.421786 0.603973 0.080 Uiso 1 1 calc GR . . . .
H67F H 0.747817 0.407470 0.649824 0.080 Uiso 1 1 calc GR . . . .
C68A C 0.7353(3) 0.5053(2) 0.6257(2) 0.0550(16) Uani 1 1 d . . . . .
H68D H 0.694536 0.488032 0.625905 0.082 Uiso 1 1 calc GR . . . .
H68E H 0.746006 0.506304 0.586865 0.082 Uiso 1 1 calc GR . . . .
H68F H 0.731483 0.538919 0.639641 0.082 Uiso 1 1 calc GR . . . .
Fe1B Fe 0.06404(4) 0.54199(3) 0.72189(3) 0.02957(17) Uani 1 1 d . . . . .
O1B O -0.01538(16) 0.57492(13) 0.74529(14) 0.0341(7) Uani 1 1 d . . . . .
O2B O 0.20993(18) 0.50545(15) 0.57767(15) 0.0434(9) Uani 1 1 d . . . . .
O3B O 0.04223(17) 0.46977(13) 0.70727(15) 0.0374(8) Uani 1 1 d . . . . .
O4B O 0.1554(2) 0.67881(14) 0.84871(16) 0.0460(9) Uani 1 1 d . . . . .
N1B N 0.01755(19) 0.56946(15) 0.64302(17) 0.0322(9) Uani 1 1 d . . . . .
N2B N 0.13531(19) 0.53080(16) 0.66548(17) 0.0335(9) Uani 1 1 d . . . . .
N3B N 0.09054(19) 0.51141(15) 0.80232(17) 0.0324(9) Uani 1 1 d . . . . .
N4B N 0.11630(19) 0.60222(15) 0.76852(16) 0.0313(9) Uani 1 1 d . . . . .
C1B C 0.0456(3) 0.5572(2) 0.5953(2) 0.0364(11) Uani 1 1 d . . . . .
C2B C 0.0211(3) 0.5617(3) 0.5353(2) 0.0576(17) Uani 1 1 d . . . . .
H2B H -0.021092 0.573820 0.524441 0.069 Uiso 1 1 calc R . . . .
C3B C 0.0581(3) 0.5488(3) 0.4936(2) 0.0625(19) Uani 1 1 d . . . . .
H3B H 0.040676 0.552339 0.454723 0.075 Uiso 1 1 calc R . . . .
C4B C 0.1227(3) 0.5301(3) 0.5080(2) 0.0614(18) Uani 1 1 d . . . . .
H4B H 0.147738 0.522091 0.478992 0.074 Uiso 1 1 calc R . . . .
C5B C 0.1473(3) 0.5242(2) 0.5643(2) 0.0407(12) Uani 1 1 d . . . . .
C6B C 0.1108(3) 0.53667(19) 0.6098(2) 0.0366(11) Uani 1 1 d . . . . .
C7B C -0.0375(2) 0.59670(17) 0.6470(2) 0.0286(10) Uani 1 1 d . . . . .
C8B C -0.0513(2) 0.60079(17) 0.70595(19) 0.0282(10) Uani 1 1 d . . . . .
C9B C -0.1039(2) 0.63206(17) 0.7186(2) 0.0279(10) Uani 1 1 d . . . . .
C10B C -0.1419(2) 0.65387(17) 0.6718(2) 0.0302(10) Uani 1 1 d . . . . .
H10B H -0.177220 0.673403 0.679156 0.036 Uiso 1 1 calc R . . . .
C11B C -0.1310(2) 0.64857(17) 0.6135(2) 0.0292(10) Uani 1 1 d . . . . .
C12B C -0.0787(2) 0.62114(17) 0.6019(2) 0.0296(10) Uani 1 1 d . . . . .
H12B H -0.069958 0.618420 0.563916 0.035 Uiso 1 1 calc R . . . .
C13B C 0.1975(2) 0.51088(17) 0.6788(2) 0.0314(10) Uani 1 1 d . . . . .
C14B C 0.2353(2) 0.49790(19) 0.6349(2) 0.0329(11) Uani 1 1 d . . . . .
C15B C 0.2987(2) 0.47850(18) 0.6471(2) 0.0315(10) Uani 1 1 d . . . . .
C16B C 0.3223(2) 0.47181(18) 0.7051(2) 0.0337(11) Uani 1 1 d . . . . .
H16B H 0.364213 0.458683 0.714568 0.040 Uiso 1 1 calc R . . . .
C17B C 0.2865(2) 0.48380(18) 0.7508(2) 0.0311(10) Uani 1 1 d . . . . .
C18B C 0.2244(2) 0.50327(17) 0.7364(2) 0.0299(10) Uani 1 1 d . . . . .
H18B H 0.200012 0.511498 0.765797 0.036 Uiso 1 1 calc R . . . .
C19B C -0.1165(2) 0.63991(17) 0.7811(2) 0.0299(10) Uani 1 1 d . . . . .
C20B C -0.0545(3) 0.6616(2) 0.8172(2) 0.0419(12) Uani 1 1 d . . . . .
H20A H -0.019186 0.638059 0.818038 0.063 Uiso 1 1 calc GR . . . .
H20B H -0.062973 0.667926 0.856115 0.063 Uiso 1 1 calc GR . . . .
H20C H -0.042667 0.692441 0.800049 0.063 Uiso 1 1 calc GR . . . .
C21B C -0.1734(3) 0.67562(19) 0.7855(2) 0.0396(12) Uani 1 1 d . . . . .
H21A H -0.163420 0.707971 0.770884 0.059 Uiso 1 1 calc GR . . . .
H21B H -0.180185 0.678649 0.825310 0.059 Uiso 1 1 calc GR . . . .
H21C H -0.212326 0.662705 0.763003 0.059 Uiso 1 1 calc GR . . . .
C22B C -0.1340(3) 0.58958(19) 0.8073(2) 0.0399(12) Uani 1 1 d . . . . .
H22A H -0.173671 0.576841 0.785776 0.060 Uiso 1 1 calc GR . . . .
H22B H -0.140152 0.594435 0.847021 0.060 Uiso 1 1 calc GR . . . .
H22C H -0.099169 0.566046 0.805316 0.060 Uiso 1 1 calc GR . . . .
C23B C -0.1777(2) 0.67431(18) 0.5653(2) 0.0317(10) Uani 1 1 d . . . . .
C24B C -0.1737(3) 0.73134(19) 0.5741(2) 0.0417(12) Uani 1 1 d . . . . .
H24A H -0.185411 0.739611 0.611493 0.063 Uiso 1 1 calc GR . . . .
H24B H -0.203333 0.747574 0.544448 0.063 Uiso 1 1 calc GR . . . .
H24C H -0.129844 0.742498 0.571978 0.063 Uiso 1 1 calc GR . . . .
C25B C -0.1601(3) 0.6622(2) 0.5045(2) 0.0410(12) Uani 1 1 d . . . . .
H25A H -0.115993 0.672643 0.502242 0.062 Uiso 1 1 calc GR . . . .
H25B H -0.189523 0.679590 0.475656 0.062 Uiso 1 1 calc GR . . . .
H25C H -0.163855 0.626713 0.497708 0.062 Uiso 1 1 calc GR . . . .
C26B C -0.2474(2) 0.65579(19) 0.5679(2) 0.0372(11) Uani 1 1 d . . . . .
H26A H -0.249304 0.620211 0.561660 0.056 Uiso 1 1 calc GR . . . .
H26B H -0.276985 0.672190 0.538306 0.056 Uiso 1 1 calc GR . . . .
H26C H -0.259554 0.663355 0.605245 0.056 Uiso 1 1 calc GR . . . .
C27B C 0.3393(2) 0.4654(2) 0.5987(2) 0.0388(12) Uani 1 1 d . . . . .
C28B C 0.3507(3) 0.5124(2) 0.5634(3) 0.0507(15) Uani 1 1 d . . . . .
H28A H 0.309292 0.525669 0.546095 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.376432 0.503735 0.533535 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.373435 0.537116 0.588536 0.076 Uiso 1 1 calc GR . . . .
C29B C 0.3040(3) 0.4251(2) 0.5585(2) 0.0429(13) Uani 1 1 d . . . . .
H29A H 0.294179 0.396714 0.581172 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.331742 0.414736 0.530803 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.264050 0.438682 0.538435 0.064 Uiso 1 1 calc GR . . . .
C30B C 0.4066(3) 0.4449(3) 0.6251(3) 0.0547(17) Uani 1 1 d . . . . .
H30A H 0.427159 0.468130 0.653480 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.433630 0.440726 0.594967 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.401176 0.413172 0.643212 0.082 Uiso 1 1 calc GR . . . .
C31B C 0.3135(2) 0.4749(2) 0.8148(2) 0.0360(11) Uani 1 1 d . . . . .
C32B C 0.3865(3) 0.4678(3) 0.8234(3) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.396910 0.435933 0.807815 0.097 Uiso 1 1 calc GR . . . .
H32B H 0.402768 0.468909 0.864045 0.097 Uiso 1 1 calc GR . . . .
H32C H 0.406524 0.494065 0.803729 0.097 Uiso 1 1 calc GR . . . .
C33B C 0.3010(4) 0.5225(3) 0.8485(3) 0.087(3) Uani 1 1 d . . . . .
H33A H 0.319885 0.550771 0.831460 0.130 Uiso 1 1 calc GR . . . .
H33B H 0.320597 0.518937 0.888157 0.130 Uiso 1 1 calc GR . . . .
H33C H 0.254717 0.527449 0.846936 0.130 Uiso 1 1 calc GR . . . .
C34B C 0.2807(4) 0.4307(3) 0.8363(3) 0.081(3) Uani 1 1 d . . . . .
H34A H 0.234989 0.431332 0.821071 0.122 Uiso 1 1 calc GR . . . .
H34B H 0.285551 0.431589 0.877938 0.122 Uiso 1 1 calc GR . . . .
H34C H 0.300169 0.400631 0.823940 0.122 Uiso 1 1 calc GR . . . .
C35B C 0.1063(3) 0.5441(2) 0.8454(2) 0.0385(12) Uani 1 1 d . . . . .
C36B C 0.1106(3) 0.5366(2) 0.9067(2) 0.0554(16) Uani 1 1 d . . . . .
H36B H 0.099670 0.505630 0.921056 0.066 Uiso 1 1 calc R . . . .
C37B C 0.1306(4) 0.5748(2) 0.9440(3) 0.071(2) Uani 1 1 d . . . . .
H37B H 0.133699 0.569072 0.983727 0.086 Uiso 1 1 calc R . . . .
C38B C 0.1465(4) 0.6223(2) 0.9247(3) 0.0642(19) Uani 1 1 d . . . . .
H38B H 0.160441 0.647376 0.951415 0.077 Uiso 1 1 calc R . . . .
C39B C 0.1417(3) 0.6319(2) 0.8671(2) 0.0440(13) Uani 1 1 d . . . . .
C40B C 0.1215(2) 0.59396(19) 0.8254(2) 0.0336(11) Uani 1 1 d . . . . .
C41B C 0.0868(2) 0.45975(19) 0.8052(2) 0.0331(10) Uani 1 1 d . . . . .
C42B C 0.0629(2) 0.43915(18) 0.7497(2) 0.0317(11) Uani 1 1 d . . . . .
C43B C 0.0622(2) 0.3853(2) 0.7430(2) 0.0379(12) Uani 1 1 d . . . . .
C44B C 0.0826(3) 0.3572(2) 0.7919(3) 0.0444(13) Uani 1 1 d . . . . .
H44B H 0.081103 0.322472 0.788380 0.053 Uiso 1 1 calc R . . . .
C45B C 0.1052(2) 0.3772(2) 0.8463(3) 0.0432(13) Uani 1 1 d . . . . .
C46B C 0.1087(2) 0.4286(2) 0.8523(2) 0.0390(12) Uani 1 1 d . . . . .
H46B H 0.125684 0.442666 0.887768 0.047 Uiso 1 1 calc R . . . .
C47B C 0.1293(2) 0.65067(19) 0.7502(2) 0.0331(11) Uani 1 1 d . . . . .
C48B C 0.1476(2) 0.68871(19) 0.7906(2) 0.0353(11) Uani 1 1 d . . . . .
C49B C 0.1597(2) 0.73747(19) 0.7732(2) 0.0374(12) Uani 1 1 d . . . . .
C50B C 0.1517(3) 0.7466(2) 0.7137(2) 0.0391(12) Uani 1 1 d . . . . .
H50B H 0.159391 0.778883 0.701088 0.047 Uiso 1 1 calc R . . . .
C51B C 0.1326(2) 0.7097(2) 0.6720(2) 0.0380(12) Uani 1 1 d . . . . .
C52B C 0.1224(2) 0.66160(19) 0.6915(2) 0.0333(11) Uani 1 1 d . . . . .
H52B H 0.110593 0.636224 0.664677 0.040 Uiso 1 1 calc R . . . .
C53B C 0.0429(3) 0.3628(2) 0.6828(3) 0.0505(15) Uani 1 1 d . . . . .
C54B C 0.0890(4) 0.3819(3) 0.6403(3) 0.069(2) Uani 1 1 d . . . . .
H54A H 0.087900 0.417903 0.639123 0.104 Uiso 1 1 calc GR . . . .
H54B H 0.074777 0.368840 0.602263 0.104 Uiso 1 1 calc GR . . . .
H54C H 0.132878 0.370887 0.653329 0.104 Uiso 1 1 calc GR . . . .
C55B C 0.0473(4) 0.3050(2) 0.6837(3) 0.070(2) Uani 1 1 d . . . . .
H55A H 0.092015 0.295012 0.694881 0.106 Uiso 1 1 calc GR . . . .
H55B H 0.031859 0.292091 0.645815 0.106 Uiso 1 1 calc GR . . . .
H55C H 0.020851 0.291965 0.711114 0.106 Uiso 1 1 calc GR . . . .
C56B C -0.0280(3) 0.3762(2) 0.6594(3) 0.0543(15) Uani 1 1 d . . . . .
H56A H -0.056746 0.361812 0.683927 0.081 Uiso 1 1 calc GR . . . .
H56B H -0.038626 0.363253 0.620729 0.081 Uiso 1 1 calc GR . . . .
H56C H -0.032989 0.412014 0.658697 0.081 Uiso 1 1 calc GR . . . .
C57B C 0.1276(3) 0.3422(2) 0.8984(3) 0.0547(16) Uani 1 1 d D . . . .
C58C C 0.1490(5) 0.3706(3) 0.9545(4) 0.0780(18) Uani 0.826(7) 1 d D . P A 1
H58A H 0.182333 0.394374 0.948565 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H58B H 0.165995 0.347325 0.984293 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H58C H 0.112086 0.387903 0.966029 0.117 Uiso 0.826(7) 1 calc GR . P A 1
C58D C 0.1894(16) 0.3617(16) 0.9350(19) 0.0780(18) Uani 0.174(7) 1 d D . P A 2
H58D H 0.219801 0.373069 0.910079 0.117 Uiso 0.174(7) 1 calc R . P A 2
H58E H 0.209089 0.335326 0.959527 0.117 Uiso 0.174(7) 1 calc R . P A 2
H58F H 0.178389 0.389136 0.958625 0.117 Uiso 0.174(7) 1 calc R . P A 2
C59C C 0.1858(4) 0.3112(3) 0.8845(4) 0.0780(18) Uani 0.826(7) 1 d D . P A 1
H59A H 0.174129 0.294271 0.848096 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H59B H 0.197263 0.286854 0.914584 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H59C H 0.222440 0.332847 0.882033 0.117 Uiso 0.826(7) 1 calc GR . P A 1
C59D C 0.127(2) 0.2874(7) 0.8791(18) 0.0780(18) Uani 0.174(7) 1 d D . P A 2
H59D H 0.153796 0.283389 0.849152 0.117 Uiso 0.174(7) 1 calc R . P A 2
H59E H 0.082473 0.277834 0.864434 0.117 Uiso 0.174(7) 1 calc R . P A 2
H59F H 0.142651 0.266554 0.911564 0.117 Uiso 0.174(7) 1 calc R . P A 2
C60C C 0.0721(4) 0.3069(3) 0.9079(4) 0.0780(18) Uani 0.826(7) 1 d D . P A 1
H60A H 0.037373 0.325696 0.921290 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H60B H 0.087967 0.282196 0.936441 0.117 Uiso 0.826(7) 1 calc GR . P A 1
H60C H 0.055825 0.290517 0.872090 0.117 Uiso 0.826(7) 1 calc GR . P A 1
C60D C 0.0749(16) 0.3471(17) 0.9385(16) 0.0780(18) Uani 0.174(7) 1 d D . P A 2
H60D H 0.072501 0.381280 0.950811 0.117 Uiso 0.174(7) 1 calc R . P A 2
H60E H 0.085948 0.325912 0.971733 0.117 Uiso 0.174(7) 1 calc R . P A 2
H60F H 0.033367 0.337062 0.917919 0.117 Uiso 0.174(7) 1 calc R . P A 2
C61B C 0.1802(3) 0.7805(2) 0.8172(3) 0.0448(13) Uani 1 1 d . . . . .
C62B C 0.2445(3) 0.7661(2) 0.8553(3) 0.0536(16) Uani 1 1 d . . . . .
H62A H 0.237029 0.737730 0.878933 0.080 Uiso 1 1 calc GR . . . .
H62B H 0.259762 0.793841 0.879711 0.080 Uiso 1 1 calc GR . . . .
H62C H 0.276842 0.757609 0.830940 0.080 Uiso 1 1 calc GR . . . .
C63B C 0.1930(3) 0.8295(2) 0.7870(3) 0.0536(15) Uani 1 1 d . . . . .
H63A H 0.227407 0.824633 0.763686 0.080 Uiso 1 1 calc GR . . . .
H63B H 0.205760 0.854920 0.815531 0.080 Uiso 1 1 calc GR . . . .
H63C H 0.153848 0.839866 0.762656 0.080 Uiso 1 1 calc GR . . . .
C64B C 0.1256(3) 0.7886(2) 0.8542(3) 0.0594(17) Uani 1 1 d . . . . .
H64A H 0.086026 0.797694 0.829616 0.089 Uiso 1 1 calc GR . . . .
H64B H 0.137739 0.814936 0.881633 0.089 Uiso 1 1 calc GR . . . .
H64C H 0.118526 0.758184 0.874503 0.089 Uiso 1 1 calc GR . . . .
C65B C 0.1227(3) 0.7210(2) 0.6070(2) 0.0435(13) Uani 1 1 d . . . . .
C66B C 0.1352(4) 0.7766(2) 0.5949(3) 0.072(2) Uani 1 1 d . . . . .
H66A H 0.105767 0.797083 0.613303 0.108 Uiso 1 1 calc GR . . . .
H66B H 0.128146 0.782536 0.553823 0.108 Uiso 1 1 calc GR . . . .
H66C H 0.179557 0.785021 0.610052 0.108 Uiso 1 1 calc GR . . . .
C67B C 0.1675(4) 0.6895(3) 0.5763(3) 0.071(2) Uani 1 1 d . . . . .
H67A H 0.212043 0.695517 0.592884 0.106 Uiso 1 1 calc GR . . . .
H67B H 0.161832 0.698040 0.535873 0.106 Uiso 1 1 calc GR . . . .
H67C H 0.157203 0.654686 0.580598 0.106 Uiso 1 1 calc GR . . . .
C68B C 0.0510(3) 0.7112(3) 0.5831(3) 0.070(2) Uani 1 1 d . . . . .
H68A H 0.042648 0.675759 0.583034 0.105 Uiso 1 1 calc GR . . . .
H68B H 0.041978 0.723804 0.544162 0.105 Uiso 1 1 calc GR . . . .
H68C H 0.023249 0.727764 0.607016 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A O1A 1.998(3) . ?
Fe1A O3A 2.013(3) . ?
Fe1A N1A 2.079(4) . ?
Fe1A N2A 2.133(4) . ?
Fe1A N3A 2.075(4) . ?
Fe1A N4A 2.145(4) . ?
O1A C8A 1.306(6) . ?
O2A C5A 1.381(6) . ?
O2A C14A 1.397(6) . ?
O3A C42A 1.316(6) . ?
O4A C39A 1.367(6) . ?
O4A C48A 1.384(5) . ?
N1A C1A 1.354(6) . ?
N1A C7A 1.372(6) . ?
N2A C6A 1.332(6) . ?
N2A C13A 1.389(6) . ?
N3A C35A 1.351(6) . ?
N3A C41A 1.373(6) . ?
N4A C40A 1.336(6) . ?
N4A C47A 1.390(6) . ?
C1A C2A 1.410(6) . ?
C1A C6A 1.457(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.366(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.424(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.341(7) . ?
C5A C6A 1.414(7) . ?
C7A C8A 1.433(6) . ?
C7A C12A 1.412(6) . ?
C8A C9A 1.422(7) . ?
C9A C10A 1.372(7) . ?
C9A C19A 1.536(7) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.417(7) . ?
C11A C12A 1.375(7) . ?
C11A C23A 1.537(7) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.398(7) . ?
C13A C18A 1.392(7) . ?
C14A C15A 1.404(7) . ?
C15A C16A 1.379(7) . ?
C15A C27A 1.539(7) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.390(7) . ?
C17A C18A 1.379(7) . ?
C17A C31A 1.530(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.536(8) . ?
C19A C21A 1.530(7) . ?
C19A C22A 1.529(8) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A C24A 1.533(8) . ?
C23A C25A 1.538(8) . ?
C23A C26A 1.537(7) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A C28A 1.536(8) . ?
C27A C29A 1.524(7) . ?
C27A C30A 1.539(7) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A C32A 1.554(8) . ?
C31A C33A 1.498(8) . ?
C31A C34A 1.516(8) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A C36A 1.407(6) . ?
C35A C40A 1.454(6) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.378(7) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.405(7) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.367(7) . ?
C39A C40A 1.429(6) . ?
C41A C42A 1.437(7) . ?
C41A C46A 1.407(6) . ?
C42A C43A 1.426(6) . ?
C43A C44A 1.387(7) . ?
C43A C53A 1.529(7) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.417(7) . ?
C45A C46A 1.374(7) . ?
C45A C57A 1.531(6) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.402(6) . ?
C47A C52A 1.384(6) . ?
C48A C49A 1.398(6) . ?
C49A C50A 1.392(7) . ?
C49A C61A 1.539(6) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.408(6) . ?
C51A C52A 1.385(6) . ?
C51A C65A 1.525(6) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.538(7) . ?
C53A C55A 1.535(7) . ?
C53A C56A 1.536(7) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A C58A 1.530(7) . ?
C57A C59A 1.527(8) . ?
C57A C60A 1.528(8) . ?
C58A H58G 0.9600 . ?
C58A H58H 0.9600 . ?
C58A H58I 0.9600 . ?
C59A H59G 0.9600 . ?
C59A H59H 0.9600 . ?
C59A H59I 0.9600 . ?
C60A H60G 0.9600 . ?
C60A H60H 0.9600 . ?
C60A H60I 0.9600 . ?
C61A C62A 1.533(7) . ?
C61A C63A 1.535(7) . ?
C61A C64A 1.535(7) . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C65A C66A 1.510(7) . ?
C65A C67A 1.544(7) . ?
C65A C68A 1.536(7) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
Fe1B O1B 2.000(3) . ?
Fe1B O3B 1.997(4) . ?
Fe1B N1B 2.083(4) . ?
Fe1B N2B 2.123(4) . ?
Fe1B N3B 2.046(4) . ?
Fe1B N4B 2.144(4) . ?
O1B C8B 1.294(6) . ?
O2B C5B 1.380(6) . ?
O2B C14B 1.378(6) . ?
O3B C42B 1.307(6) . ?
O4B C39B 1.366(7) . ?
O4B C48B 1.366(6) . ?
N1B C1B 1.361(6) . ?
N1B C7B 1.362(6) . ?
N2B C6B 1.333(6) . ?
N2B C13B 1.384(6) . ?
N3B C35B 1.336(7) . ?
N3B C41B 1.382(6) . ?
N4B C40B 1.333(6) . ?
N4B C47B 1.398(6) . ?
C1B C2B 1.423(7) . ?
C1B C6B 1.448(7) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.361(8) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.419(9) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.347(8) . ?
C5B C6B 1.423(7) . ?
C7B C8B 1.443(6) . ?
C7B C12B 1.415(6) . ?
C8B C9B 1.432(6) . ?
C9B C10B 1.380(7) . ?
C9B C19B 1.528(6) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.414(7) . ?
C11B C12B 1.361(7) . ?
C11B C23B 1.535(6) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.411(7) . ?
C13B C18B 1.393(7) . ?
C14B C15B 1.398(7) . ?
C15B C16B 1.381(7) . ?
C15B C27B 1.534(7) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.415(7) . ?
C17B C18B 1.379(6) . ?
C17B C31B 1.535(7) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.542(7) . ?
C19B C21B 1.526(7) . ?
C19B C22B 1.537(7) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C23B C24B 1.536(7) . ?
C23B C25B 1.544(7) . ?
C23B C26B 1.529(7) . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C27B C28B 1.535(8) . ?
C27B C29B 1.541(7) . ?
C27B C30B 1.539(7) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C31B C32B 1.503(7) . ?
C31B C33B 1.531(8) . ?
C31B C34B 1.481(8) . ?
C32B H32A 0.9600 . ?
C32B H32B 0.9600 . ?
C32B H32C 0.9600 . ?
C33B H33A 0.9600 . ?
C33B H33B 0.9600 . ?
C33B H33C 0.9600 . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C35B C36B 1.430(7) . ?
C35B C40B 1.457(7) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.367(9) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.399(9) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.355(8) . ?
C39B C40B 1.423(7) . ?
C41B C42B 1.426(7) . ?
C41B C46B 1.400(7) . ?
C42B C43B 1.445(7) . ?
C43B C44B 1.379(8) . ?
C43B C53B 1.526(8) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.393(8) . ?
C45B C46B 1.380(8) . ?
C45B C57B 1.548(8) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.399(7) . ?
C47B C52B 1.386(7) . ?
C48B C49B 1.394(7) . ?
C49B C50B 1.393(8) . ?
C49B C61B 1.558(7) . ?
C50B H50B 0.9300 . ?
C50B C51B 1.402(8) . ?
C51B C52B 1.386(7) . ?
C51B C65B 1.530(7) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.549(9) . ?
C53B C55B 1.545(8) . ?
C53B C56B 1.530(9) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C57B C58C 1.520(10) . ?
C57B C58D 1.524(16) . ?
C57B C59C 1.529(9) . ?
C57B C59D 1.529(16) . ?
C57B C60C 1.524(9) . ?
C57B C60D 1.533(16) . ?
C58C H58A 0.9600 . ?
C58C H58B 0.9600 . ?
C58C H58C 0.9600 . ?
C58D H58D 0.9600 . ?
C58D H58E 0.9600 . ?
C58D H58F 0.9600 . ?
C59C H59A 0.9600 . ?
C59C H59B 0.9600 . ?
C59C H59C 0.9600 . ?
C59D H59D 0.9600 . ?
C59D H59E 0.9600 . ?
C59D H59F 0.9600 . ?
C60C H60A 0.9600 . ?
C60C H60B 0.9600 . ?
C60C H60C 0.9600 . ?
C60D H60D 0.9600 . ?
C60D H60E 0.9600 . ?
C60D H60F 0.9600 . ?
C61B C62B 1.539(8) . ?
C61B C63B 1.525(8) . ?
C61B C64B 1.524(9) . ?
C62B H62A 0.9600 . ?
C62B H62B 0.9600 . ?
C62B H62C 0.9600 . ?
C63B H63A 0.9600 . ?
C63B H63B 0.9600 . ?
C63B H63C 0.9600 . ?
C64B H64A 0.9600 . ?
C64B H64B 0.9600 . ?
C64B H64C 0.9600 . ?
C65B C66B 1.538(8) . ?
C65B C67B 1.501(9) . ?
C65B C68B 1.529(8) . ?
C66B H66A 0.9600 . ?
C66B H66B 0.9600 . ?
C66B H66C 0.9600 . ?
C67B H67A 0.9600 . ?
C67B H67B 0.9600 . ?
C67B H67C 0.9600 . ?
C68B H68A 0.9600 . ?
C68B H68B 0.9600 . ?
C68B H68C 0.9600 . ?

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
O1A Fe1A O3A 112.46(13) . . ?
O1A Fe1A N1A 78.10(14) . . ?
O1A Fe1A N2A 151.46(14) . . ?
O1A Fe1A N3A 96.07(14) . . ?
O1A Fe1A N4A 84.39(14) . . ?
O3A Fe1A N1A 97.42(14) . . ?
O3A Fe1A N2A 83.59(14) . . ?
O3A Fe1A N3A 77.94(13) . . ?
O3A Fe1A N4A 150.63(14) . . ?
N1A Fe1A N2A 76.45(15) . . ?
N1A Fe1A N4A 109.90(14) . . ?
N2A Fe1A N4A 92.27(15) . . ?
N3A Fe1A N1A 170.67(15) . . ?
N3A Fe1A N2A 110.71(15) . . ?
N3A Fe1A N4A 76.41(14) . . ?
C8A O1A Fe1A 115.9(3) . . ?
C5A O2A C14A 119.2(4) . . ?
C42A O3A Fe1A 115.6(3) . . ?
C39A O4A C48A 119.3(3) . . ?
C1A N1A Fe1A 115.3(3) . . ?
C1A N1A C7A 130.7(4) . . ?
C7A N1A Fe1A 114.1(3) . . ?
C6A N2A Fe1A 111.1(3) . . ?
C6A N2A C13A 118.0(4) . . ?
C13A N2A Fe1A 127.9(3) . . ?
C35A N3A Fe1A 116.0(3) . . ?
C35A N3A C41A 128.8(4) . . ?
C41A N3A Fe1A 115.2(3) . . ?
C40A N4A Fe1A 111.2(3) . . ?
C40A N4A C47A 117.9(4) . . ?
C47A N4A Fe1A 129.8(3) . . ?
N1A C1A C2A 129.7(4) . . ?
N1A C1A C6A 112.3(4) . . ?
C2A C1A C6A 118.0(4) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.4(4) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A H3A 119.1 . . ?
C2A C3A C4A 121.8(4) . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A C3A 118.9(4) . . ?
C5A C4A H4A 120.5 . . ?
O2A C5A C6A 118.8(4) . . ?
C4A C5A O2A 118.8(4) . . ?
C4A C5A C6A 122.4(4) . . ?
N2A C6A C1A 118.5(4) . . ?
N2A C6A C5A 123.1(4) . . ?
C5A C6A C1A 118.4(4) . . ?
N1A C7A C8A 112.2(4) . . ?
N1A C7A C12A 126.9(4) . . ?
C12A C7A C8A 120.8(4) . . ?
O1A C8A C7A 118.0(4) . . ?
O1A C8A C9A 122.7(4) . . ?
C9A C8A C7A 119.3(4) . . ?
C8A C9A C19A 120.4(4) . . ?
C10A C9A C8A 116.8(5) . . ?
C10A C9A C19A 122.6(4) . . ?
C9A C10A H10A 117.5 . . ?
C9A C10A C11A 125.1(5) . . ?
C11A C10A H10A 117.5 . . ?
C10A C11A C23A 118.9(4) . . ?
C12A C11A C10A 118.0(5) . . ?
C12A C11A C23A 123.1(5) . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 119.9(5) . . ?
C11A C12A H12A 120.0 . . ?
N2A C13A C14A 121.4(4) . . ?
N2A C13A C18A 119.9(4) . . ?
C18A C13A C14A 118.6(4) . . ?
O2A C14A C13A 119.4(4) . . ?
O2A C14A C15A 118.4(4) . . ?
C13A C14A C15A 122.2(4) . . ?
C14A C15A C27A 122.0(4) . . ?
C16A C15A C14A 115.6(5) . . ?
C16A C15A C27A 122.4(4) . . ?
C15A C16A H16A 117.6 . . ?
C15A C16A C17A 124.8(5) . . ?
C17A C16A H16A 117.6 . . ?
C16A C17A C31A 120.0(5) . . ?
C18A C17A C16A 117.3(5) . . ?
C18A C17A C31A 122.4(5) . . ?
C13A C18A H18A 119.3 . . ?
C17A C18A C13A 121.5(5) . . ?
C17A C18A H18A 119.3 . . ?
C20A C19A C9A 111.5(4) . . ?
C21A C19A C9A 112.1(5) . . ?
C21A C19A C20A 107.9(5) . . ?
C22A C19A C9A 108.2(4) . . ?
C22A C19A C20A 108.8(5) . . ?
C22A C19A C21A 108.3(5) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C11A C23A C25A 112.2(4) . . ?
C11A C23A C26A 110.3(4) . . ?
C24A C23A C11A 108.8(5) . . ?
C24A C23A C25A 109.0(5) . . ?
C24A C23A C26A 109.7(5) . . ?
C26A C23A C25A 106.8(5) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28A C27A C15A 109.0(4) . . ?
C28A C27A C30A 111.4(5) . . ?
C29A C27A C15A 111.2(5) . . ?
C29A C27A C28A 108.8(4) . . ?
C29A C27A C30A 106.7(5) . . ?
C30A C27A C15A 109.8(4) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C17A C31A C32A 106.9(5) . . ?
C33A C31A C17A 113.0(5) . . ?
C33A C31A C32A 108.5(6) . . ?
C33A C31A C34A 108.4(5) . . ?
C34A C31A C17A 111.3(5) . . ?
C34A C31A C32A 108.6(5) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N3A C35A C36A 129.8(4) . . ?
N3A C35A C40A 111.9(4) . . ?
C36A C35A C40A 118.3(4) . . ?
C35A C36A H36A 119.8 . . ?
C37A C36A C35A 120.5(5) . . ?
C37A C36A H36A 119.8 . . ?
C36A C37A H37A 119.0 . . ?
C36A C37A C38A 122.0(5) . . ?
C38A C37A H37A 119.0 . . ?
C37A C38A H38A 120.4 . . ?
C39A C38A C37A 119.2(4) . . ?
C39A C38A H38A 120.4 . . ?
O4A C39A C40A 119.1(4) . . ?
C38A C39A O4A 119.6(4) . . ?
C38A C39A C40A 121.3(5) . . ?
N4A C40A C35A 119.1(4) . . ?
N4A C40A C39A 122.5(4) . . ?
C39A C40A C35A 118.4(4) . . ?
N3A C41A C42A 111.7(4) . . ?
N3A C41A C46A 127.5(4) . . ?
C46A C41A C42A 120.5(4) . . ?
O3A C42A C41A 118.1(4) . . ?
O3A C42A C43A 122.7(4) . . ?
C43A C42A C41A 119.2(4) . . ?
C42A C43A C53A 120.5(4) . . ?
C44A C43A C42A 117.0(4) . . ?
C44A C43A C53A 122.4(4) . . ?
C43A C44A H44A 117.7 . . ?
C43A C44A C45A 124.5(5) . . ?
C45A C44A H44A 117.7 . . ?
C44A C45A C57A 119.0(4) . . ?
C46A C45A C44A 117.9(4) . . ?
C46A C45A C57A 123.1(5) . . ?
C41A C46A H46A 119.6 . . ?
C45A C46A C41A 120.8(5) . . ?
C45A C46A H46A 119.6 . . ?
N4A C47A C48A 121.3(4) . . ?
C52A C47A N4A 119.4(4) . . ?
C52A C47A C48A 119.4(4) . . ?
O4A C48A C47A 119.9(4) . . ?
O4A C48A C49A 118.7(4) . . ?
C49A C48A C47A 121.5(4) . . ?
C48A C49A C61A 121.5(4) . . ?
C50A C49A C48A 116.5(4) . . ?
C50A C49A C61A 122.1(4) . . ?
C49A C50A H50A 118.0 . . ?
C49A C50A C51A 124.0(4) . . ?
C51A C50A H50A 118.0 . . ?
C50A C51A C65A 120.2(4) . . ?
C52A C51A C50A 116.7(4) . . ?
C52A C51A C65A 123.1(4) . . ?
C47A C52A C51A 121.9(4) . . ?
C47A C52A H52A 119.0 . . ?
C51A C52A H52A 119.0 . . ?
C43A C53A C54A 109.3(4) . . ?
C43A C53A C55A 110.6(4) . . ?
C43A C53A C56A 112.0(4) . . ?
C55A C53A C54A 110.0(4) . . ?
C55A C53A C56A 106.7(4) . . ?
C56A C53A C54A 108.2(4) . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53A C56A H56D 109.5 . . ?
C53A C56A H56E 109.5 . . ?
C53A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C58A C57A C45A 109.3(4) . . ?
C59A C57A C45A 108.8(4) . . ?
C59A C57A C58A 110.0(5) . . ?
C59A C57A C60A 108.5(5) . . ?
C60A C57A C45A 112.3(4) . . ?
C60A C57A C58A 107.9(5) . . ?
C57A C58A H58G 109.5 . . ?
C57A C58A H58H 109.5 . . ?
C57A C58A H58I 109.5 . . ?
H58G C58A H58H 109.5 . . ?
H58G C58A H58I 109.5 . . ?
H58H C58A H58I 109.5 . . ?
C57A C59A H59G 109.5 . . ?
C57A C59A H59H 109.5 . . ?
C57A C59A H59I 109.5 . . ?
H59G C59A H59H 109.5 . . ?
H59G C59A H59I 109.5 . . ?
H59H C59A H59I 109.5 . . ?
C57A C60A H60G 109.5 . . ?
C57A C60A H60H 109.5 . . ?
C57A C60A H60I 109.5 . . ?
H60G C60A H60H 109.5 . . ?
H60G C60A H60I 109.5 . . ?
H60H C60A H60I 109.5 . . ?
C62A C61A C49A 110.6(4) . . ?
C62A C61A C63A 107.6(5) . . ?
C62A C61A C64A 110.8(4) . . ?
C63A C61A C49A 110.9(4) . . ?
C64A C61A C49A 109.1(4) . . ?
C64A C61A C63A 107.9(4) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C51A C65A C67A 108.6(4) . . ?
C51A C65A C68A 112.2(4) . . ?
C66A C65A C51A 110.7(4) . . ?
C66A C65A C67A 109.9(5) . . ?
C66A C65A C68A 108.3(4) . . ?
C68A C65A C67A 107.0(5) . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
O1B Fe1B N1B 77.95(14) . . ?
O1B Fe1B N2B 153.33(15) . . ?
O1B Fe1B N3B 92.92(15) . . ?
O1B Fe1B N4B 84.63(15) . . ?
O3B Fe1B O1B 107.24(14) . . ?
O3B Fe1B N1B 97.11(15) . . ?
O3B Fe1B N2B 85.29(16) . . ?
O3B Fe1B N3B 78.26(15) . . ?
O3B Fe1B N4B 153.48(15) . . ?
N1B Fe1B N2B 77.18(15) . . ?
N1B Fe1B N4B 108.69(15) . . ?
N2B Fe1B N4B 94.35(16) . . ?
N3B Fe1B N1B 168.17(16) . . ?
N3B Fe1B N2B 112.94(16) . . ?
N3B Fe1B N4B 77.50(16) . . ?
C8B O1B Fe1B 116.8(3) . . ?
C14B O2B C5B 119.4(4) . . ?
C42B O3B Fe1B 115.6(3) . . ?
C39B O4B C48B 119.2(4) . . ?
C1B N1B Fe1B 116.0(3) . . ?
C1B N1B C7B 129.6(4) . . ?
C7B N1B Fe1B 114.4(3) . . ?
C6B N2B Fe1B 112.5(3) . . ?
C6B N2B C13B 118.6(4) . . ?
C13B N2B Fe1B 128.0(3) . . ?
C35B N3B Fe1B 115.7(3) . . ?
C35B N3B C41B 128.7(4) . . ?
C41B N3B Fe1B 115.6(3) . . ?
C40B N4B Fe1B 110.2(3) . . ?
C40B N4B C47B 117.6(4) . . ?
C47B N4B Fe1B 130.0(3) . . ?
N1B C1B C2B 130.3(5) . . ?
N1B C1B C6B 112.7(4) . . ?
C2B C1B C6B 117.0(5) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B C1B 121.4(6) . . ?
C3B C2B H2B 119.3 . . ?
C2B C3B H3B 119.3 . . ?
C2B C3B C4B 121.4(5) . . ?
C4B C3B H3B 119.3 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.1(5) . . ?
C5B C4B H4B 120.4 . . ?
O2B C5B C6B 119.4(5) . . ?
C4B C5B O2B 118.5(5) . . ?
C4B C5B C6B 122.0(5) . . ?
N2B C6B C1B 119.1(4) . . ?
N2B C6B C5B 121.9(5) . . ?
C5B C6B C1B 119.0(5) . . ?
N1B C7B C8B 112.4(4) . . ?
N1B C7B C12B 128.0(4) . . ?
C12B C7B C8B 119.5(4) . . ?
O1B C8B C7B 117.6(4) . . ?
O1B C8B C9B 122.7(4) . . ?
C9B C8B C7B 119.7(4) . . ?
C8B C9B C19B 120.6(4) . . ?
C10B C9B C8B 116.6(4) . . ?
C10B C9B C19B 122.8(4) . . ?
C9B C10B H10B 117.7 . . ?
C9B C10B C11B 124.6(5) . . ?
C11B C10B H10B 117.7 . . ?
C10B C11B C23B 119.3(4) . . ?
C12B C11B C10B 118.6(4) . . ?
C12B C11B C23B 122.0(4) . . ?
C7B C12B H12B 119.6 . . ?
C11B C12B C7B 120.8(4) . . ?
C11B C12B H12B 119.6 . . ?
N2B C13B C14B 121.3(4) . . ?
N2B C13B C18B 120.3(4) . . ?
C18B C13B C14B 118.3(4) . . ?
O2B C14B C13B 119.3(4) . . ?
O2B C14B C15B 118.0(4) . . ?
C15B C14B C13B 122.6(5) . . ?
C14B C15B C27B 121.7(4) . . ?
C16B C15B C14B 116.1(4) . . ?
C16B C15B C27B 122.2(4) . . ?
C15B C16B H16B 118.1 . . ?
C15B C16B C17B 123.8(4) . . ?
C17B C16B H16B 118.1 . . ?
C16B C17B C31B 122.5(4) . . ?
C18B C17B C16B 117.8(5) . . ?
C18B C17B C31B 119.7(4) . . ?
C13B C18B H18B 119.3 . . ?
C17B C18B C13B 121.5(4) . . ?
C17B C18B H18B 119.3 . . ?
C9B C19B C20B 109.5(4) . . ?
C9B C19B C22B 109.7(4) . . ?
C21B C19B C9B 112.5(4) . . ?
C21B C19B C20B 108.5(4) . . ?
C21B C19B C22B 107.1(4) . . ?
C22B C19B C20B 109.6(4) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C11B C23B C24B 109.2(4) . . ?
C11B C23B C25B 111.9(4) . . ?
C24B C23B C25B 108.4(4) . . ?
C26B C23B C11B 109.0(4) . . ?
C26B C23B C24B 110.4(4) . . ?
C26B C23B C25B 108.0(4) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C15B C27B C28B 110.3(4) . . ?
C15B C27B C29B 110.2(4) . . ?
C15B C27B C30B 110.0(4) . . ?
C28B C27B C29B 109.8(5) . . ?
C28B C27B C30B 107.8(5) . . ?
C30B C27B C29B 108.6(4) . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C27B C29B H29A 109.5 . . ?
C27B C29B H29B 109.5 . . ?
C27B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C32B C31B C17B 111.8(4) . . ?
C32B C31B C33B 105.9(6) . . ?
C33B C31B C17B 107.7(5) . . ?
C34B C31B C17B 109.2(5) . . ?
C34B C31B C32B 110.6(6) . . ?
C34B C31B C33B 111.6(6) . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C31B C33B H33A 109.5 . . ?
C31B C33B H33B 109.5 . . ?
C31B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C31B C34B H34A 109.5 . . ?
C31B C34B H34B 109.5 . . ?
C31B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
N3B C35B C36B 129.2(5) . . ?
N3B C35B C40B 113.4(4) . . ?
C36B C35B C40B 117.5(5) . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0(6) . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 118.8 . . ?
C36B C37B C38B 122.4(6) . . ?
C38B C37B H37B 118.8 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B C37B 120.0(6) . . ?
C39B C38B H38B 120.0 . . ?
O4B C39B C40B 119.4(5) . . ?
C38B C39B O4B 119.5(5) . . ?
C38B C39B C40B 121.1(5) . . ?
N4B C40B C35B 118.5(4) . . ?
N4B C40B C39B 122.4(5) . . ?
C39B C40B C35B 119.0(5) . . ?
N3B C41B C42B 110.8(4) . . ?
N3B C41B C46B 127.9(5) . . ?
C46B C41B C42B 120.9(5) . . ?
O3B C42B C41B 118.6(4) . . ?
O3B C42B C43B 122.8(5) . . ?
C41B C42B C43B 118.5(5) . . ?
C42B C43B C53B 119.1(5) . . ?
C44B C43B C42B 117.0(5) . . ?
C44B C43B C53B 123.8(5) . . ?
C43B C44B H44B 117.7 . . ?
C43B C44B C45B 124.6(5) . . ?
C45B C44B H44B 117.7 . . ?
C44B C45B C57B 120.5(5) . . ?
C46B C45B C44B 118.6(5) . . ?
C46B C45B C57B 120.9(5) . . ?
C41B C46B H46B 119.9 . . ?
C45B C46B C41B 120.3(5) . . ?
C45B C46B H46B 119.9 . . ?
N4B C47B C48B 120.7(4) . . ?
C52B C47B N4B 119.8(4) . . ?
C52B C47B C48B 119.4(5) . . ?
O4B C48B C47B 120.6(5) . . ?
O4B C48B C49B 117.8(5) . . ?
C49B C48B C47B 121.6(5) . . ?
C48B C49B C61B 122.7(5) . . ?
C50B C49B C48B 116.7(5) . . ?
C50B C49B C61B 120.6(5) . . ?
C49B C50B H50B 118.4 . . ?
C49B C50B C51B 123.3(5) . . ?
C51B C50B H50B 118.4 . . ?
C50B C51B C65B 122.2(5) . . ?
C52B C51B C50B 117.7(5) . . ?
C52B C51B C65B 120.1(5) . . ?
C47B C52B C51B 121.2(5) . . ?
C47B C52B H52B 119.4 . . ?
C51B C52B H52B 119.4 . . ?
C43B C53B C54B 110.6(5) . . ?
C43B C53B C55B 111.8(6) . . ?
C43B C53B C56B 110.5(5) . . ?
C55B C53B C54B 107.3(6) . . ?
C56B C53B C54B 109.7(6) . . ?
C56B C53B C55B 106.8(5) . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C53B C55B H55A 109.5 . . ?
C53B C55B H55B 109.5 . . ?
C53B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C53B C56B H56A 109.5 . . ?
C53B C56B H56B 109.5 . . ?
C53B C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C58C C57B C45B 113.1(5) . . ?
C58C C57B C59C 108.0(6) . . ?
C58C C57B C60C 108.4(7) . . ?
C58D C57B C45B 111.7(16) . . ?
C58D C57B C59D 118(2) . . ?
C58D C57B C60D 104(3) . . ?
C59C C57B C45B 108.6(6) . . ?
C59D C57B C45B 110.8(16) . . ?
C59D C57B C60D 106(3) . . ?
C60C C57B C45B 109.7(5) . . ?
C60C C57B C59C 108.9(6) . . ?
C60D C57B C45B 105.4(15) . . ?
C57B C58C H58A 109.5 . . ?
C57B C58C H58B 109.5 . . ?
C57B C58C H58C 109.5 . . ?
H58A C58C H58B 109.5 . . ?
H58A C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
C57B C58D H58D 109.5 . . ?
C57B C58D H58E 109.5 . . ?
C57B C58D H58F 109.5 . . ?
H58D C58D H58E 109.5 . . ?
H58D C58D H58F 109.5 . . ?
H58E C58D H58F 109.5 . . ?
C57B C59C H59A 109.5 . . ?
C57B C59C H59B 109.5 . . ?
C57B C59C H59C 109.5 . . ?
H59A C59C H59B 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
C57B C59D H59D 109.5 . . ?
C57B C59D H59E 109.5 . . ?
C57B C59D H59F 109.5 . . ?
H59D C59D H59E 109.5 . . ?
H59D C59D H59F 109.5 . . ?
H59E C59D H59F 109.5 . . ?
C57B C60C H60A 109.5 . . ?
C57B C60C H60B 109.5 . . ?
C57B C60C H60C 109.5 . . ?
H60A C60C H60B 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
C57B C60D H60D 109.5 . . ?
C57B C60D H60E 109.5 . . ?
C57B C60D H60F 109.5 . . ?
H60D C60D H60E 109.5 . . ?
H60D C60D H60F 109.5 . . ?
H60E C60D H60F 109.5 . . ?
C62B C61B C49B 109.1(5) . . ?
C63B C61B C49B 112.1(5) . . ?
C63B C61B C62B 106.9(5) . . ?
C64B C61B C49B 108.7(5) . . ?
C64B C61B C62B 110.9(5) . . ?
C64B C61B C63B 109.2(5) . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C61B C63B H63A 109.5 . . ?
C61B C63B H63B 109.5 . . ?
C61B C63B H63C 109.5 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C61B C64B H64A 109.5 . . ?
C61B C64B H64B 109.5 . . ?
C61B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C51B C65B C66B 111.6(5) . . ?
C67B C65B C51B 110.6(5) . . ?
C67B C65B C66B 108.9(6) . . ?
C67B C65B C68B 111.0(6) . . ?
C68B C65B C51B 108.4(5) . . ?
C68B C65B C66B 106.2(6) . . ?
C65B C66B H66A 109.5 . . ?
C65B C66B H66B 109.5 . . ?
C65B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
C65B C67B H67A 109.5 . . ?
C65B C67B H67B 109.5 . . ?
C65B C67B H67C 109.5 . . ?
H67A C67B H67B 109.5 . . ?
H67A C67B H67C 109.5 . . ?
H67B C67B H67C 109.5 . . ?
C65B C68B H68A 109.5 . . ?
C65B C68B H68B 109.5 . . ?
C65B C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 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
Fe1A O1A C8A C7A -13.6(5) . . . . ?
Fe1A O1A C8A C9A 164.7(4) . . . . ?
Fe1A O3A C42A C41A -13.6(5) . . . . ?
Fe1A O3A C42A C43A 165.7(3) . . . . ?
Fe1A N1A C1A C2A -160.6(4) . . . . ?
Fe1A N1A C1A C6A 19.1(5) . . . . ?
Fe1A N1A C7A C8A 5.2(5) . . . . ?
Fe1A N1A C7A C12A -170.9(4) . . . . ?
Fe1A N2A C6A C1A -17.9(5) . . . . ?
Fe1A N2A C6A C5A 162.5(3) . . . . ?
Fe1A N2A C13A C14A -158.1(3) . . . . ?
Fe1A N2A C13A C18A 19.6(6) . . . . ?
Fe1A N3A C35A C36A -160.7(4) . . . . ?
Fe1A N3A C35A C40A 20.9(5) . . . . ?
Fe1A N3A C41A C42A 2.4(5) . . . . ?
Fe1A N3A C41A C46A -171.5(4) . . . . ?
Fe1A N4A C40A C35A -12.1(5) . . . . ?
Fe1A N4A C40A C39A 170.2(4) . . . . ?
Fe1A N4A C47A C48A -169.8(3) . . . . ?
Fe1A N4A C47A C52A 10.1(6) . . . . ?
O1A C8A C9A C10A 177.0(4) . . . . ?
O1A C8A C9A C19A -7.2(7) . . . . ?
O2A C5A C6A N2A -0.1(7) . . . . ?
O2A C5A C6A C1A -179.7(4) . . . . ?
O2A C14A C15A C16A 178.6(4) . . . . ?
O2A C14A C15A C27A 1.6(7) . . . . ?
O3A C42A C43A C44A 177.5(4) . . . . ?
O3A C42A C43A C53A -4.6(7) . . . . ?
O4A C39A C40A N4A 2.1(7) . . . . ?
O4A C39A C40A C35A -175.6(4) . . . . ?
O4A C48A C49A C50A 176.7(4) . . . . ?
O4A C48A C49A C61A -2.8(7) . . . . ?
N1A C1A C2A C3A -179.7(4) . . . . ?
N1A C1A C6A N2A -0.1(6) . . . . ?
N1A C1A C6A C5A 179.6(4) . . . . ?
N1A C7A C8A O1A 5.2(6) . . . . ?
N1A C7A C8A C9A -173.2(4) . . . . ?
N1A C7A C12A C11A 175.1(4) . . . . ?
N2A C13A C14A O2A -1.7(7) . . . . ?
N2A C13A C14A C15A 177.5(4) . . . . ?
N2A C13A C18A C17A -176.8(5) . . . . ?
N3A C35A C36A C37A -174.6(5) . . . . ?
N3A C35A C40A N4A -5.1(6) . . . . ?
N3A C35A C40A C39A 172.7(4) . . . . ?
N3A C41A C42A O3A 7.2(6) . . . . ?
N3A C41A C42A C43A -172.2(4) . . . . ?
N3A C41A C46A C45A 173.3(4) . . . . ?
N4A C47A C48A O4A 1.7(7) . . . . ?
N4A C47A C48A C49A -178.5(4) . . . . ?
N4A C47A C52A C51A -178.9(4) . . . . ?
C1A N1A C7A C8A -175.2(4) . . . . ?
C1A N1A C7A C12A 8.7(8) . . . . ?
C1A C2A C3A C4A 0.2(7) . . . . ?
C2A C1A C6A N2A 179.6(4) . . . . ?
C2A C1A C6A C5A -0.7(6) . . . . ?
C2A C3A C4A C5A -0.9(7) . . . . ?
C3A C4A C5A O2A -179.5(4) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C4A C5A C6A N2A 179.6(4) . . . . ?
C4A C5A C6A C1A -0.1(7) . . . . ?
C5A O2A C14A C13A 2.0(6) . . . . ?
C5A O2A C14A C15A -177.3(4) . . . . ?
C6A N2A C13A C14A 0.6(7) . . . . ?
C6A N2A C13A C18A 178.4(4) . . . . ?
C6A C1A C2A C3A 0.6(7) . . . . ?
C7A N1A C1A C2A 19.8(8) . . . . ?
C7A N1A C1A C6A -160.5(4) . . . . ?
C7A C8A C9A C10A -4.7(7) . . . . ?
C7A C8A C9A C19A 171.1(4) . . . . ?
C8A C7A C12A C11A -0.8(7) . . . . ?
C8A C9A C10A C11A 4.1(7) . . . . ?
C8A C9A C19A C20A 58.2(6) . . . . ?
C8A C9A C19A C21A 179.3(5) . . . . ?
C8A C9A C19A C22A -61.4(6) . . . . ?
C9A C10A C11A C12A -1.7(8) . . . . ?
C9A C10A C11A C23A 178.7(5) . . . . ?
C10A C9A C19A C20A -126.2(5) . . . . ?
C10A C9A C19A C21A -5.2(8) . . . . ?
C10A C9A C19A C22A 114.2(5) . . . . ?
C10A C11A C12A C7A -0.1(7) . . . . ?
C10A C11A C23A C24A 65.5(6) . . . . ?
C10A C11A C23A C25A -173.9(5) . . . . ?
C10A C11A C23A C26A -54.9(7) . . . . ?
C12A C7A C8A O1A -178.4(4) . . . . ?
C12A C7A C8A C9A 3.2(7) . . . . ?
C12A C11A C23A C24A -114.1(6) . . . . ?
C12A C11A C23A C25A 6.6(7) . . . . ?
C12A C11A C23A C26A 125.6(5) . . . . ?
C13A N2A C6A C1A 180.0(4) . . . . ?
C13A N2A C6A C5A 0.3(7) . . . . ?
C13A C14A C15A C16A -0.7(7) . . . . ?
C13A C14A C15A C27A -177.7(4) . . . . ?
C14A O2A C5A C4A 179.2(4) . . . . ?
C14A O2A C5A C6A -1.1(6) . . . . ?
C14A C13A C18A C17A 1.0(7) . . . . ?
C14A C15A C16A C17A 1.0(8) . . . . ?
C14A C15A C27A C28A 62.2(6) . . . . ?
C14A C15A C27A C29A -177.8(5) . . . . ?
C14A C15A C27A C30A -60.0(6) . . . . ?
C15A C16A C17A C18A -0.3(8) . . . . ?
C15A C16A C17A C31A -174.2(5) . . . . ?
C16A C15A C27A C28A -114.6(5) . . . . ?
C16A C15A C27A C29A 5.3(7) . . . . ?
C16A C15A C27A C30A 123.2(5) . . . . ?
C16A C17A C18A C13A -0.7(7) . . . . ?
C16A C17A C31A C32A 69.0(6) . . . . ?
C16A C17A C31A C33A -171.7(5) . . . . ?
C16A C17A C31A C34A -49.5(7) . . . . ?
C18A C13A C14A O2A -179.5(4) . . . . ?
C18A C13A C14A C15A -0.3(7) . . . . ?
C18A C17A C31A C32A -104.6(6) . . . . ?
C18A C17A C31A C33A 14.6(8) . . . . ?
C18A C17A C31A C34A 136.9(5) . . . . ?
C19A C9A C10A C11A -171.6(5) . . . . ?
C23A C11A C12A C7A 179.5(4) . . . . ?
C27A C15A C16A C17A 178.0(5) . . . . ?
C31A C17A C18A C13A 173.0(5) . . . . ?
C35A N3A C41A C42A -178.0(4) . . . . ?
C35A N3A C41A C46A 8.2(8) . . . . ?
C35A C36A C37A C38A 0.6(8) . . . . ?
C36A C35A C40A N4A 176.3(4) . . . . ?
C36A C35A C40A C39A -5.9(7) . . . . ?
C36A C37A C38A C39A -2.7(9) . . . . ?
C37A C38A C39A O4A 179.9(5) . . . . ?
C37A C38A C39A C40A 0.2(8) . . . . ?
C38A C39A C40A N4A -178.3(5) . . . . ?
C38A C39A C40A C35A 4.0(7) . . . . ?
C39A O4A C48A C47A 1.4(6) . . . . ?
C39A O4A C48A C49A -178.3(4) . . . . ?
C40A N4A C47A C48A -2.9(7) . . . . ?
C40A N4A C47A C52A 177.1(4) . . . . ?
C40A C35A C36A C37A 3.7(7) . . . . ?
C41A N3A C35A C36A 19.7(8) . . . . ?
C41A N3A C35A C40A -158.7(4) . . . . ?
C41A C42A C43A C44A -3.1(7) . . . . ?
C41A C42A C43A C53A 174.7(4) . . . . ?
C42A C41A C46A C45A -0.1(7) . . . . ?
C42A C43A C44A C45A 2.2(7) . . . . ?
C42A C43A C53A C54A -60.1(6) . . . . ?
C42A C43A C53A C55A 61.2(6) . . . . ?
C42A C43A C53A C56A -180.0(4) . . . . ?
C43A C44A C45A C46A -0.1(8) . . . . ?
C43A C44A C45A C57A 179.1(5) . . . . ?
C44A C43A C53A C54A 117.6(5) . . . . ?
C44A C43A C53A C55A -121.1(5) . . . . ?
C44A C43A C53A C56A -2.2(7) . . . . ?
C44A C45A C46A C41A -1.0(7) . . . . ?
C44A C45A C57A C58A -56.0(6) . . . . ?
C44A C45A C57A C59A 64.1(6) . . . . ?
C44A C45A C57A C60A -175.7(5) . . . . ?
C46A C41A C42A O3A -178.4(4) . . . . ?
C46A C41A C42A C43A 2.2(7) . . . . ?
C46A C45A C57A C58A 123.2(5) . . . . ?
C46A C45A C57A C59A -116.7(5) . . . . ?
C46A C45A C57A C60A 3.5(7) . . . . ?
C47A N4A C40A C35A 178.7(4) . . . . ?
C47A N4A C40A C39A 1.0(7) . . . . ?
C47A C48A C49A C50A -3.0(7) . . . . ?
C47A C48A C49A C61A 177.5(4) . . . . ?
C48A O4A C39A C38A 177.1(4) . . . . ?
C48A O4A C39A C40A -3.2(6) . . . . ?
C48A C47A C52A C51A 1.1(7) . . . . ?
C48A C49A C50A C51A 2.1(7) . . . . ?
C48A C49A C61A C62A -58.8(6) . . . . ?
C48A C49A C61A C63A -178.1(5) . . . . ?
C48A C49A C61A C64A 63.3(6) . . . . ?
C49A C50A C51A C52A 0.2(7) . . . . ?
C49A C50A C51A C65A -179.5(4) . . . . ?
C50A C49A C61A C62A 121.7(5) . . . . ?
C50A C49A C61A C63A 2.5(7) . . . . ?
C50A C49A C61A C64A -116.2(5) . . . . ?
C50A C51A C52A C47A -1.9(7) . . . . ?
C50A C51A C65A C66A -48.1(6) . . . . ?
C50A C51A C65A C67A 72.7(6) . . . . ?
C50A C51A C65A C68A -169.2(5) . . . . ?
C52A C47A C48A O4A -178.2(4) . . . . ?
C52A C47A C48A C49A 1.5(7) . . . . ?
C52A C51A C65A C66A 132.2(5) . . . . ?
C52A C51A C65A C67A -107.0(5) . . . . ?
C52A C51A C65A C68A 11.1(7) . . . . ?
C53A C43A C44A C45A -175.6(4) . . . . ?
C57A C45A C46A C41A 179.8(4) . . . . ?
C61A C49A C50A C51A -178.4(4) . . . . ?
C65A C51A C52A C47A 177.8(4) . . . . ?
Fe1B O1B C8B C7B 10.3(5) . . . . ?
Fe1B O1B C8B C9B -170.8(3) . . . . ?
Fe1B O3B C42B C41B 12.0(5) . . . . ?
Fe1B O3B C42B C43B -168.3(4) . . . . ?
Fe1B N1B C1B C2B 167.4(6) . . . . ?
Fe1B N1B C1B C6B -13.1(6) . . . . ?
Fe1B N1B C7B C8B 0.4(5) . . . . ?
Fe1B N1B C7B C12B 178.4(4) . . . . ?
Fe1B N2B C6B C1B 10.0(6) . . . . ?
Fe1B N2B C6B C5B -171.1(4) . . . . ?
Fe1B N2B C13B C14B 169.2(4) . . . . ?
Fe1B N2B C13B C18B -11.0(7) . . . . ?
Fe1B N3B C35B C36B 162.4(5) . . . . ?
Fe1B N3B C35B C40B -18.1(6) . . . . ?
Fe1B N3B C41B C42B -1.6(5) . . . . ?
Fe1B N3B C41B C46B 172.0(4) . . . . ?
Fe1B N4B C40B C35B 13.5(6) . . . . ?
Fe1B N4B C40B C39B -166.8(4) . . . . ?
Fe1B N4B C47B C48B 161.7(4) . . . . ?
Fe1B N4B C47B C52B -16.6(7) . . . . ?
O1B C8B C9B C10B -174.2(4) . . . . ?
O1B C8B C9B C19B 5.4(7) . . . . ?
O2B C5B C6B N2B 0.0(8) . . . . ?
O2B C5B C6B C1B 178.9(5) . . . . ?
O2B C14B C15B C16B 179.6(4) . . . . ?
O2B C14B C15B C27B -0.5(7) . . . . ?
O3B C42B C43B C44B -177.1(4) . . . . ?
O3B C42B C43B C53B 6.1(7) . . . . ?
O4B C39B C40B N4B 1.0(8) . . . . ?
O4B C39B C40B C35B -179.4(5) . . . . ?
O4B C48B C49B C50B 179.8(5) . . . . ?
O4B C48B C49B C61B -1.2(8) . . . . ?
N1B C1B C2B C3B 177.6(6) . . . . ?
N1B C1B C6B N2B 1.7(7) . . . . ?
N1B C1B C6B C5B -177.2(5) . . . . ?
N1B C7B C8B O1B -6.8(6) . . . . ?
N1B C7B C8B C9B 174.2(4) . . . . ?
N1B C7B C12B C11B -177.6(5) . . . . ?
N2B C13B C14B O2B 0.3(7) . . . . ?
N2B C13B C14B C15B 178.9(5) . . . . ?
N2B C13B C18B C17B -179.5(4) . . . . ?
N3B C35B C36B C37B 177.1(7) . . . . ?
N3B C35B C40B N4B 2.1(7) . . . . ?
N3B C35B C40B C39B -177.5(5) . . . . ?
N3B C41B C42B O3B -6.7(6) . . . . ?
N3B C41B C42B C43B 173.6(4) . . . . ?
N3B C41B C46B C45B -175.4(5) . . . . ?
N4B C47B C48B O4B 2.4(8) . . . . ?
N4B C47B C48B C49B -178.9(5) . . . . ?
N4B C47B C52B C51B 177.6(5) . . . . ?
C1B N1B C7B C8B 179.3(5) . . . . ?
C1B N1B C7B C12B -2.7(8) . . . . ?
C1B C2B C3B C4B 0.1(12) . . . . ?
C2B C1B C6B N2B -178.7(5) . . . . ?
C2B C1B C6B C5B 2.4(8) . . . . ?
C2B C3B C4B C5B 1.3(12) . . . . ?
C3B C4B C5B O2B 179.3(6) . . . . ?
C3B C4B C5B C6B -0.8(11) . . . . ?
C4B C5B C6B N2B -179.9(6) . . . . ?
C4B C5B C6B C1B -1.0(9) . . . . ?
C5B O2B C14B C13B -1.9(7) . . . . ?
C5B O2B C14B C15B 179.5(5) . . . . ?
C6B N2B C13B C14B 1.4(7) . . . . ?
C6B N2B C13B C18B -178.8(5) . . . . ?
C6B C1B C2B C3B -1.9(10) . . . . ?
C7B N1B C1B C2B -11.5(10) . . . . ?
C7B N1B C1B C6B 168.0(5) . . . . ?
C7B C8B C9B C10B 4.8(6) . . . . ?
C7B C8B C9B C19B -175.7(4) . . . . ?
C8B C7B C12B C11B 0.2(7) . . . . ?
C8B C9B C10B C11B -2.1(7) . . . . ?
C8B C9B C19B C20B 57.7(5) . . . . ?
C8B C9B C19B C21B 178.3(4) . . . . ?
C8B C9B C19B C22B -62.6(6) . . . . ?
C9B C10B C11B C12B -1.6(7) . . . . ?
C9B C10B C11B C23B 179.2(4) . . . . ?
C10B C9B C19B C20B -122.8(5) . . . . ?
C10B C9B C19B C21B -2.1(6) . . . . ?
C10B C9B C19B C22B 116.9(5) . . . . ?
C10B C11B C12B C7B 2.5(7) . . . . ?
C10B C11B C23B C24B 62.9(6) . . . . ?
C10B C11B C23B C25B -177.1(4) . . . . ?
C10B C11B C23B C26B -57.7(6) . . . . ?
C12B C7B C8B O1B 175.0(4) . . . . ?
C12B C7B C8B C9B -4.0(7) . . . . ?
C12B C11B C23B C24B -116.4(5) . . . . ?
C12B C11B C23B C25B 3.6(7) . . . . ?
C12B C11B C23B C26B 123.0(5) . . . . ?
C13B N2B C6B C1B 179.6(5) . . . . ?
C13B N2B C6B C5B -1.5(8) . . . . ?
C13B C14B C15B C16B 1.0(7) . . . . ?
C13B C14B C15B C27B -179.1(5) . . . . ?
C14B O2B C5B C4B -178.4(6) . . . . ?
C14B O2B C5B C6B 1.7(8) . . . . ?
C14B C13B C18B C17B 0.3(7) . . . . ?
C14B C15B C16B C17B -0.5(7) . . . . ?
C14B C15B C27B C28B 61.1(6) . . . . ?
C14B C15B C27B C29B -60.2(7) . . . . ?
C14B C15B C27B C30B 180.0(5) . . . . ?
C15B C16B C17B C18B 0.0(7) . . . . ?
C15B C16B C17B C31B 178.7(5) . . . . ?
C16B C15B C27B C28B -119.0(5) . . . . ?
C16B C15B C27B C29B 119.7(5) . . . . ?
C16B C15B C27B C30B -0.1(7) . . . . ?
C16B C17B C18B C13B 0.2(7) . . . . ?
C16B C17B C31B C32B 17.5(7) . . . . ?
C16B C17B C31B C33B 133.4(6) . . . . ?
C16B C17B C31B C34B -105.2(6) . . . . ?
C18B C13B C14B O2B -179.5(4) . . . . ?
C18B C13B C14B C15B -0.9(7) . . . . ?
C18B C17B C31B C32B -163.8(5) . . . . ?
C18B C17B C31B C33B -47.9(7) . . . . ?
C18B C17B C31B C34B 73.4(7) . . . . ?
C19B C9B C10B C11B 178.4(4) . . . . ?
C23B C11B C12B C7B -178.3(4) . . . . ?
C27B C15B C16B C17B 179.6(5) . . . . ?
C31B C17B C18B C13B -178.6(4) . . . . ?
C35B N3B C41B C42B 175.1(5) . . . . ?
C35B N3B C41B C46B -11.2(9) . . . . ?
C35B C36B C37B C38B 1.0(13) . . . . ?
C36B C35B C40B N4B -178.3(5) . . . . ?
C36B C35B C40B C39B 2.0(8) . . . . ?
C36B C37B C38B C39B 0.7(13) . . . . ?
C37B C38B C39B O4B 178.0(7) . . . . ?
C37B C38B C39B C40B -1.1(11) . . . . ?
C38B C39B C40B N4B -180.0(6) . . . . ?
C38B C39B C40B C35B -0.4(9) . . . . ?
C39B O4B C48B C47B -3.5(8) . . . . ?
C39B O4B C48B C49B 177.7(5) . . . . ?
C40B N4B C47B C48B 0.5(7) . . . . ?
C40B N4B C47B C52B -177.7(5) . . . . ?
C40B C35B C36B C37B -2.4(10) . . . . ?
C41B N3B C35B C36B -14.3(10) . . . . ?
C41B N3B C35B C40B 165.2(5) . . . . ?
C41B C42B C43B C44B 2.6(7) . . . . ?
C41B C42B C43B C53B -174.2(5) . . . . ?
C42B C41B C46B C45B -2.4(8) . . . . ?
C42B C43B C44B C45B -1.9(8) . . . . ?
C42B C43B C53B C54B 58.5(7) . . . . ?
C42B C43B C53B C55B 178.0(5) . . . . ?
C42B C43B C53B C56B -63.1(7) . . . . ?
C43B C44B C45B C46B -1.0(8) . . . . ?
C43B C44B C45B C57B -179.3(5) . . . . ?
C44B C43B C53B C54B -118.0(6) . . . . ?
C44B C43B C53B C55B 1.5(8) . . . . ?
C44B C43B C53B C56B 120.3(6) . . . . ?
C44B C45B C46B C41B 3.1(8) . . . . ?
C44B C45B C57B C58C -178.4(6) . . . . ?
C44B C45B C57B C58D 139(2) . . . . ?
C44B C45B C57B C59C 61.7(7) . . . . ?
C44B C45B C57B C59D 5(2) . . . . ?
C44B C45B C57B C60C -57.2(8) . . . . ?
C44B C45B C57B C60D -109(2) . . . . ?
C46B C41B C42B O3B 179.2(4) . . . . ?
C46B C41B C42B C43B -0.6(7) . . . . ?
C46B C45B C57B C58C 3.2(8) . . . . ?
C46B C45B C57B C58D -40(2) . . . . ?
C46B C45B C57B C59C -116.6(7) . . . . ?
C46B C45B C57B C59D -173.3(19) . . . . ?
C46B C45B C57B C60C 124.5(7) . . . . ?
C46B C45B C57B C60D 72(2) . . . . ?
C47B N4B C40B C35B 178.3(4) . . . . ?
C47B N4B C40B C39B -2.1(7) . . . . ?
C47B C48B C49B C50B 1.0(8) . . . . ?
C47B C48B C49B C61B -180.0(5) . . . . ?
C48B O4B C39B C38B -177.2(6) . . . . ?
C48B O4B C39B C40B 1.9(8) . . . . ?
C48B C47B C52B C51B -0.6(8) . . . . ?
C48B C49B C50B C51B -0.2(8) . . . . ?
C48B C49B C61B C62B 59.6(7) . . . . ?
C48B C49B C61B C63B 177.8(5) . . . . ?
C48B C49B C61B C64B -61.4(7) . . . . ?
C49B C50B C51B C52B -1.0(8) . . . . ?
C49B C50B C51B C65B 178.6(5) . . . . ?
C50B C49B C61B C62B -121.4(6) . . . . ?
C50B C49B C61B C63B -3.3(8) . . . . ?
C50B C49B C61B C64B 117.6(6) . . . . ?
C50B C51B C52B C47B 1.4(8) . . . . ?
C50B C51B C65B C66B -0.8(8) . . . . ?
C50B C51B C65B C67B 120.6(6) . . . . ?
C50B C51B C65B C68B -117.4(6) . . . . ?
C52B C47B C48B O4B -179.4(5) . . . . ?
C52B C47B C48B C49B -0.7(8) . . . . ?
C52B C51B C65B C66B 178.8(6) . . . . ?
C52B C51B C65B C67B -59.8(7) . . . . ?
C52B C51B C65B C68B 62.2(7) . . . . ?
C53B C43B C44B C45B 174.7(5) . . . . ?
C57B C45B C46B C41B -178.5(5) . . . . ?
C61B C49B C50B C51B -179.2(5) . . . . ?
C65B C51B C52B C47B -178.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_full_min 0.848
