#------------------------------------------------------------------------------
#$Date: 2019-10-04 10:10:40 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234364.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234364
loop_
_publ_author_name
'Li Li'
'Naoto Saigo'
'Yingjie Zhang'
'Daniel J. Fanna'
'Nicholas D. Shepherd'
'Jack K. Clegg'
'Rongkun Zheng'
'Shinya Hayami'
'Leonard F. Lindoy'
'Janice R. Aldrich-Wright'
'Chun-Guang Li'
'Jason K. Reynolds'
'David G. Harman'
'Feng Li'
_publ_section_title
;
 A large spin-crossover [Fe4L4]8+ tetrahedral cage
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7878
_journal_page_last               7882
_journal_paper_doi               10.1039/C5TC00991J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C156 H132 Fe4 N36, 8(B F4), 16(C2 H3 N)'
_chemical_formula_sum            'C188 H180 B8 F32 Fe4 N52'
_chemical_formula_weight         4085.71
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   31.590(5)
_cell_length_b                   31.590(5)
_cell_length_c                   18.320(4)
_cell_measurement_reflns_used    139384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.744
_cell_volume                     15833(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_type
'silicon double crystal monocromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            139384
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         0.744
_diffrn_source                   'Australian Synchrotron MX1'
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.4272
_exptl_absorpt_correction_T_min  0.3657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             6312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2204
_refine_ls_number_reflns         25723
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0961
_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)+(0.1718P)²+30.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2580
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.692
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                23244
_reflns_number_total             25723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7878.cif
_cod_data_source_block           1
_cod_original_cell_volume        15833(6)
_cod_database_code               7234364
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0485(5) 0.4890(5) 0.7677(7) 0.047(3) Uani 1 1 d . . . . .
C2 C -0.0850(5) 0.5123(5) 0.6908(8) 0.050(3) Uani 1 1 d . . . . .
H2 H -0.0922 0.5235 0.6469 0.059 Uiso 1 1 calc R U . . .
C3 C -0.1121(5) 0.5012(5) 0.7544(9) 0.057(4) Uani 1 1 d . . . . .
H3 H -0.1401 0.5042 0.7635 0.068 Uiso 1 1 calc R U . . .
C4 C -0.1080(6) 0.4661(6) 0.8763(9) 0.068(4) Uani 1 1 d . . . . .
H4A H -0.1265 0.4302 0.8752 0.101 Uiso 1 1 calc R U . . .
H4B H -0.1292 0.4784 0.8934 0.101 Uiso 1 1 calc R U . . .
H4C H -0.0801 0.4770 0.9095 0.101 Uiso 1 1 calc R U . . .
C5 C -0.0090(4) 0.4811(5) 0.7979(7) 0.044(3) Uani 1 1 d . . . . .
H5 H -0.0092 0.4716 0.8472 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0691(5) 0.4874(5) 0.7847(7) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.0985(5) 0.5230(5) 0.8356(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.0892 0.5453 0.8538 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1425(5) 0.5258(5) 0.8599(8) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.1627 0.5508 0.8934 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1574(5) 0.4923(5) 0.8359(6) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.1265(5) 0.4560(5) 0.7864(7) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.1348 0.4325 0.7704 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0836(5) 0.4537(5) 0.7598(7) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.0640 0.4294 0.7250 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2075(5) 0.4995(5) 0.8592(6) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.2271(4) 0.5180(5) 0.9303(6) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.2085 0.5246 0.9645 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2744(4) 0.5264(4) 0.9496(7) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.3038(5) 0.5168(5) 0.8995(7) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.3357 0.5237 0.9127 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2843(4) 0.4973(5) 0.8311(6) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.2373(5) 0.4894(5) 0.8113(6) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.2251 0.4767 0.7641 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2949(4) 0.5485(4) 1.0217(7) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.2673(5) 0.5294(5) 1.0872(7) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.2360 0.5006 1.0863 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2877(4) 0.5545(5) 1.1535(7) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.2696 0.5429 1.1976 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3347(5) 0.5967(5) 1.1550(7) 0.049(3) Uani 1 1 d . . . . .
C22 C 0.3628(5) 0.6151(5) 1.0922(8) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.3945 0.6431 1.0941 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3434(5) 0.5916(5) 1.0276(7) 0.055(4) Uani 1 1 d . . . . .
H23 H 0.3624 0.6041 0.9845 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3916(5) 0.6204(5) 1.2529(7) 0.044(3) Uani 1 1 d . . . . .
H24 H 0.4030 0.5997 1.2349 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4117(5) 0.6512(6) 1.3164(7) 0.057(4) Uani 1 1 d . . . . .
C26 C 0.4171(6) 0.7050(6) 1.3961(8) 0.065(4) Uani 1 1 d . . . . .
H26 H 0.4123 0.7283 1.4219 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4518(5) 0.6917(6) 1.4146(8) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.4738 0.7040 1.4547 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4772(5) 0.6309(6) 1.3634(9) 0.067(4) Uani 1 1 d . . . . .
H28A H 0.5089 0.6515 1.3397 0.100 Uiso 1 1 calc R U . . .
H28B H 0.4589 0.6003 1.3363 0.100 Uiso 1 1 calc R U . . .
H28C H 0.4825 0.6238 1.4135 0.100 Uiso 1 1 calc R U . . .
C29 C 0.3155(5) 0.4870(5) 0.7799(7) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.3498(4) 0.4734(5) 0.8028(7) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.3521 0.4686 0.8535 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3804(4) 0.4666(5) 0.7552(7) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.4025 0.4569 0.7735 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3784(5) 0.4740(5) 0.6823(7) 0.044(3) Uani 1 1 d . . . . .
C33 C 0.3417(6) 0.4837(6) 0.6548(7) 0.057(4) Uani 1 1 d . . . . .
H33 H 0.3366 0.4836 0.6037 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3127(5) 0.4934(6) 0.7043(7) 0.058(4) Uani 1 1 d . . . . .
H34 H 0.2915 0.5042 0.6863 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3967(5) 0.4459(5) 0.5739(7) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.3627 0.4270 0.5641 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4330(5) 0.4481(5) 0.5230(7) 0.042(3) Uani 1 1 d . . . . .
C37 C 0.5044(6) 0.4703(7) 0.4765(9) 0.067(4) Uani 1 1 d . . . . .
H37 H 0.5389 0.4856 0.4709 0.080 Uiso 1 1 calc R U . . .
C38 C 0.4709(6) 0.4404(6) 0.4260(8) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.4778 0.4309 0.3803 0.074 Uiso 1 1 calc R U . . .
C39 C 0.3774(7) 0.3935(7) 0.4183(9) 0.074(5) Uani 1 1 d . . . . .
H39A H 0.3698 0.3595 0.4239 0.111 Uiso 1 1 calc R U . . .
H39B H 0.3799 0.4016 0.3662 0.111 Uiso 1 1 calc R U . . .
H39C H 0.3515 0.3975 0.4406 0.111 Uiso 1 1 calc R U . . .
C40 C 0.0002(5) 0.4103(4) 0.5800(7) 0.042(3) Uani 1 1 d . . . . .
C41 C -0.0756(6) 0.3849(6) 0.6181(9) 0.066(4) Uani 1 1 d . . . . .
H41 H -0.1028 0.3845 0.6410 0.079 Uiso 1 1 calc R U . . .
C42 C -0.0766(6) 0.3450(7) 0.5810(10) 0.074(5) Uani 1 1 d . . . . .
H42 H -0.1041 0.3133 0.5737 0.088 Uiso 1 1 calc R U . . .
C43 C -0.0126(8) 0.3311(6) 0.5198(10) 0.083(5) Uani 1 1 d . . . . .
H43A H 0.0028 0.3459 0.4731 0.124 Uiso 1 1 calc R U . . .
H43B H -0.0414 0.2990 0.5110 0.124 Uiso 1 1 calc R U . . .
H43C H 0.0107 0.3274 0.5505 0.124 Uiso 1 1 calc R U . . .
C44 C 0.0522(5) 0.4439(5) 0.5676(7) 0.049(3) Uani 1 1 d . . . . .
H44 H 0.0721 0.4334 0.5440 0.059 Uiso 1 1 calc R U . . .
C45 C 0.1235(4) 0.5237(5) 0.5833(7) 0.044(3) Uani 1 1 d . . . . .
C46 C 0.1406(5) 0.5679(5) 0.5435(7) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.1182 0.5746 0.5188 0.054 Uiso 1 1 calc R U . . .
C47 C 0.1915(5) 0.6019(5) 0.5411(7) 0.044(3) Uani 1 1 d . . . . .
H47 H 0.2025 0.6311 0.5139 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2271(5) 0.5943(5) 0.5776(7) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.2082(5) 0.5486(6) 0.6136(9) 0.071(5) Uani 1 1 d . . . . .
H49 H 0.2303 0.5410 0.6371 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1581(6) 0.5143(7) 0.6160(10) 0.083(6) Uani 1 1 d . . . . .
H50 H 0.1474 0.4841 0.6403 0.100 Uiso 1 1 calc R U . . .
C51 C 0.2816(4) 0.6318(4) 0.5762(6) 0.041(3) Uani 1 1 d . . . . .
C52 C 0.3169(4) 0.6159(5) 0.5762(6) 0.038(3) Uani 1 1 d . . . . .
H52 H 0.3059 0.5819 0.5762 0.046 Uiso 1 1 calc R U . . .
C53 C 0.3012(5) 0.1617(5) 0.3716(9) 0.060(4) Uani 1 1 d . . . . .
C54 C 0.2612(5) 0.1712(6) 0.2806(8) 0.058(4) Uani 1 1 d . . . . .
H54 H 0.2520 0.1743 0.2323 0.070 Uiso 1 1 calc R U . . .
C55 C 0.2385(5) 0.1739(6) 0.3434(9) 0.063(4) Uani 1 1 d . . . . .
H55 H 0.2114 0.1789 0.3468 0.076 Uiso 1 1 calc R U . . .
C56 C 0.2521(6) 0.1676(7) 0.4789(9) 0.072(5) Uani 1 1 d . . . . .
H56A H 0.2431 0.1927 0.4877 0.108 Uiso 1 1 calc R U . . .
H56B H 0.2808 0.1747 0.5085 0.108 Uiso 1 1 calc R U . . .
H56C H 0.2248 0.1355 0.4924 0.108 Uiso 1 1 calc R U . . .
C57 C 0.3427(5) 0.1587(5) 0.4041(7) 0.048(3) Uani 1 1 d . . . . .
H57 H 0.3468 0.1572 0.4552 0.058 Uiso 1 1 calc R U . . .
C58 C 0.4177(5) 0.1590(5) 0.3849(7) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.4516(5) 0.2009(6) 0.4239(9) 0.063(4) Uani 1 1 d . . . . .
H59 H 0.4454 0.2271 0.4313 0.076 Uiso 1 1 calc R U . . .
C60 C 0.4957(5) 0.2040(5) 0.4527(9) 0.062(4) Uani 1 1 d . . . . .
H60 H 0.5189 0.2322 0.4785 0.075 Uiso 1 1 calc R U . . .
C61 C 0.5038(5) 0.1633(5) 0.4414(6) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.4687(5) 0.1213(5) 0.4038(7) 0.050(3) Uani 1 1 d . . . . .
H62 H 0.4739 0.0945 0.3971 0.060 Uiso 1 1 calc R U . . .
C63 C 0.4258(5) 0.1189(5) 0.3762(7) 0.048(3) Uani 1 1 d . . . . .
H63 H 0.4022 0.0903 0.3517 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5514(4) 0.1674(4) 0.4687(6) 0.041(3) Uani 1 1 d . . . . .
C65 C 0.5688(4) 0.1838(4) 0.5398(7) 0.040(3) Uani 1 1 d . . . . .
H65 H 0.5503 0.1924 0.5710 0.048 Uiso 1 1 calc R U . . .
C66 C 0.6121(5) 0.1879(4) 0.5662(7) 0.041(3) Uani 1 1 d . . . . .
C67 C 0.6416(4) 0.1766(4) 0.5190(7) 0.040(3) Uani 1 1 d . . . . .
H67 H 0.6707 0.1785 0.5365 0.048 Uiso 1 1 calc R U . . .
C68 C 0.6263(4) 0.1627(4) 0.4460(6) 0.038(3) Uani 1 1 d . . . . .
C69 C 0.5810(5) 0.1576(4) 0.4232(7) 0.040(3) Uani 1 1 d . . . . .
H69 H 0.5703 0.1470 0.3747 0.048 Uiso 1 1 calc R U . . .
C70 C 0.6319(4) 0.2091(4) 0.6395(7) 0.038(3) Uani 1 1 d . . . . .
C71 C 0.6843(5) 0.2355(5) 0.6532(7) 0.046(3) Uani 1 1 d . . . . .
H71 H 0.7060 0.2375 0.6157 0.055 Uiso 1 1 calc R U . . .
C72 C 0.7032(5) 0.2578(5) 0.7195(7) 0.047(3) Uani 1 1 d . . . . .
H72 H 0.7375 0.2751 0.7281 0.056 Uiso 1 1 calc R U . . .
C73 C 0.6697(4) 0.2541(4) 0.7747(6) 0.033(3) Uani 1 1 d . . . . .
C74 C 0.6181(5) 0.2280(5) 0.7627(7) 0.044(3) Uani 1 1 d . . . . .
H74 H 0.5964 0.2264 0.8000 0.052 Uiso 1 1 calc R U . . .
C75 C 0.6000(4) 0.2050(4) 0.6965(7) 0.039(3) Uani 1 1 d . . . . .
H75 H 0.5656 0.1863 0.6893 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7253(4) 0.2802(4) 0.8727(7) 0.039(3) Uani 1 1 d . . . . .
H76 H 0.7352 0.2578 0.8567 0.047 Uiso 1 1 calc R U . . .
C77 C 0.7499(5) 0.3148(4) 0.9336(7) 0.040(3) Uani 1 1 d . . . . .
C78 C 0.7677(5) 0.3768(5) 1.0027(7) 0.053(4) Uani 1 1 d . . . . .
H78 H 0.7668 0.4030 1.0267 0.064 Uiso 1 1 calc R U . . .
C79 C 0.8050(5) 0.3658(5) 1.0120(7) 0.045(3) Uani 1 1 d . . . . .
H79 H 0.8330 0.3823 1.0424 0.054 Uiso 1 1 calc R U . . .
C80 C 0.8224(5) 0.2995(5) 0.9593(8) 0.052(3) Uani 1 1 d . . . . .
H80A H 0.8004 0.2641 0.9565 0.078 Uiso 1 1 calc R U . . .
H80B H 0.8439 0.3073 1.0018 0.078 Uiso 1 1 calc R U . . .
H80C H 0.8422 0.3109 0.9148 0.078 Uiso 1 1 calc R U . . .
C81 C 0.6598(5) 0.1572(5) 0.3946(7) 0.045(3) Uani 1 1 d . . . . .
C82 C 0.6834(5) 0.1279(5) 0.4082(7) 0.044(3) Uani 1 1 d . . . . .
H82 H 0.6759 0.1091 0.4518 0.053 Uiso 1 1 calc R U . . .
C83 C 0.7163(5) 0.1269(4) 0.3594(7) 0.042(3) Uani 1 1 d . . . . .
H83 H 0.7313 0.1080 0.3699 0.050 Uiso 1 1 calc R U . . .
C84 C 0.7272(5) 0.1535(5) 0.2951(7) 0.048(3) Uani 1 1 d . . . . .
C85 C 0.7039(6) 0.1817(7) 0.2793(8) 0.069(5) Uani 1 1 d . . . . .
H85 H 0.7116 0.2001 0.2353 0.083 Uiso 1 1 calc R U . . .
C86 C 0.6700(7) 0.1825(7) 0.3282(9) 0.075(5) Uani 1 1 d . . . . .
H86 H 0.6539 0.2001 0.3162 0.090 Uiso 1 1 calc R U . . .
C87 C 0.7454(5) 0.1246(5) 0.1886(8) 0.047(3) Uani 1 1 d . . . . .
H87 H 0.7115 0.1024 0.1824 0.057 Uiso 1 1 calc R U . . .
C88 C 0.7836(5) 0.1289(5) 0.1382(7) 0.045(3) Uani 1 1 d . . . . .
C89 C 0.8617(6) 0.1600(7) 0.1024(8) 0.066(4) Uani 1 1 d . . . . .
H89 H 0.8963 0.1788 0.0996 0.079 Uiso 1 1 calc R U . . .
C90 C 0.8302(6) 0.1234(6) 0.0531(7) 0.059(4) Uani 1 1 d . . . . .
H90 H 0.8403 0.1136 0.0105 0.071 Uiso 1 1 calc R U . . .
C91 C 0.7374(6) 0.0655(5) 0.0405(8) 0.065(4) Uani 1 1 d . . . . .
H91A H 0.7202 0.0379 0.0740 0.097 Uiso 1 1 calc R U . . .
H91B H 0.7458 0.0543 -0.0042 0.097 Uiso 1 1 calc R U . . .
H91C H 0.7162 0.0789 0.0283 0.097 Uiso 1 1 calc R U . . .
C92 C 0.3407(5) 0.0686(5) 0.2033(8) 0.052(3) Uani 1 1 d . . . . .
C93 C 0.2732(5) 0.0454(5) 0.2614(7) 0.049(3) Uani 1 1 d . . . . .
H93 H 0.2490 0.0466 0.2906 0.059 Uiso 1 1 calc R U . . .
C94 C 0.2678(5) 0.0036(6) 0.2308(8) 0.059(4) Uani 1 1 d . . . . .
H94 H 0.2401 -0.0282 0.2343 0.071 Uiso 1 1 calc R U . . .
C95 C 0.3224(7) -0.0148(6) 0.1484(13) 0.089(6) Uani 1 1 d . . . . .
H95A H 0.3533 -0.0119 0.1649 0.133 Uiso 1 1 calc R U . . .
H95B H 0.3254 -0.0049 0.0971 0.133 Uiso 1 1 calc R U . . .
H95C H 0.2961 -0.0488 0.1533 0.133 Uiso 1 1 calc R U . . .
C96 C 0.3921(5) 0.1019(5) 0.1806(8) 0.051(3) Uani 1 1 d . . . . .
H96 H 0.4113 0.0920 0.1536 0.061 Uiso 1 1 calc R U . . .
C97 C 0.4611(5) 0.1834(5) 0.1891(7) 0.048(3) Uani 1 1 d . . . . .
C98 C 0.4950(5) 0.1785(6) 0.2272(9) 0.059(4) Uani 1 1 d . . . . .
H98 H 0.4851 0.1519 0.2601 0.071 Uiso 1 1 calc R U . . .
C99 C 0.5468(4) 0.2139(5) 0.2180(8) 0.052(4) Uani 1 1 d . . . . .
H99 H 0.5707 0.2093 0.2425 0.063 Uiso 1 1 calc R U . . .
C100 C 0.5616(4) 0.2553(4) 0.1722(6) 0.040(3) Uani 1 1 d . . . . .
C101 C 0.5251(4) 0.2583(4) 0.1317(7) 0.041(3) Uani 1 1 d . . . . .
H101 H 0.5344 0.2845 0.0982 0.049 Uiso 1 1 calc R U . . .
C102 C 0.4746(5) 0.2229(4) 0.1399(7) 0.044(3) Uani 1 1 d . . . . .
H102 H 0.4504 0.2256 0.1129 0.053 Uiso 1 1 calc R U . . .
C103 C 0.6158(4) 0.2956(4) 0.1674(6) 0.036(3) Uani 1 1 d . . . . .
C104 C 0.6540(5) 0.2834(5) 0.1676(7) 0.043(3) Uani 1 1 d . . . . .
H104 H 0.6454 0.2500 0.1678 0.051 Uiso 1 1 calc R U . . .
C105 C 0.1579(5) -0.2160(5) 0.0726(7) 0.048(3) Uani 1 1 d . . . . .
C106 C 0.1423(5) -0.2671(6) -0.0143(9) 0.058(4) Uani 1 1 d . . . . .
H106 H 0.1372 -0.2806 -0.0621 0.070 Uiso 1 1 calc R U . . .
C107 C 0.1413(5) -0.2912(5) 0.0478(10) 0.065(4) Uani 1 1 d . . . . .
H107 H 0.1344 -0.3240 0.0519 0.078 Uiso 1 1 calc R U . . .
C108 C 0.1576(5) -0.2670(5) 0.1807(8) 0.057(4) Uani 1 1 d . . . . .
H10A H 0.1881 -0.2400 0.2001 0.086 Uiso 1 1 calc R U . . .
H10B H 0.1581 -0.2976 0.1852 0.086 Uiso 1 1 calc R U . . .
H10C H 0.1299 -0.2695 0.2085 0.086 Uiso 1 1 calc R U . . .
C109 C 0.1653(4) -0.1703(4) 0.1078(7) 0.043(3) Uani 1 1 d . . . . .
H109 H 0.1700 -0.1655 0.1590 0.052 Uiso 1 1 calc R U . . .
C110 C 0.1666(5) -0.0934(5) 0.0956(8) 0.050(3) Uani 1 1 d . . . . .
C111 C 0.1970(6) -0.0467(5) 0.0672(8) 0.054(4) Uani 1 1 d . . . . .
H111 H 0.2187 -0.0432 0.0288 0.065 Uiso 1 1 calc R U . . .
C112 C 0.1972(6) -0.0049(5) 0.0919(8) 0.059(4) Uani 1 1 d . . . . .
H112 H 0.2196 0.0262 0.0721 0.071 Uiso 1 1 calc R U . . .
C113 C 0.1631(5) -0.0094(4) 0.1477(7) 0.044(3) Uani 1 1 d . . . . .
C114 C 0.1334(6) -0.0560(5) 0.1779(8) 0.057(4) Uani 1 1 d . . . . .
H114 H 0.1114 -0.0595 0.2161 0.068 Uiso 1 1 calc R U . . .
C115 C 0.1347(6) -0.0982(5) 0.1537(9) 0.062(4) Uani 1 1 d . . . . .
H115 H 0.1146 -0.1290 0.1760 0.074 Uiso 1 1 calc R U . . .
C116 C 0.1600(5) 0.0349(4) 0.1712(7) 0.043(3) Uani 1 1 d . . . . .
C117 C 0.1454(4) 0.0394(5) 0.2418(7) 0.042(3) Uani 1 1 d . . . . .
H117 H 0.1412 0.0156 0.2772 0.051 Uiso 1 1 calc R U . . .
C118 C 0.1369(4) 0.0770(4) 0.2629(7) 0.040(3) Uani 1 1 d . . . . .
C119 C 0.1462(4) 0.1157(4) 0.2121(7) 0.041(3) Uani 1 1 d . . . . .
H119 H 0.1405 0.1413 0.2262 0.049 Uiso 1 1 calc R U . . .
C120 C 0.1640(5) 0.1152(5) 0.1410(7) 0.049(3) Uani 1 1 d . . . . .
C121 C 0.1697(5) 0.0742(5) 0.1216(7) 0.050(3) Uani 1 1 d . . . . .
H121 H 0.1804 0.0729 0.0736 0.060 Uiso 1 1 calc R U . . .
C122 C 0.1156(5) 0.0779(5) 0.3350(7) 0.048(3) Uani 1 1 d . . . . .
C123 C 0.0769(6) 0.0859(7) 0.3397(7) 0.065(4) Uani 1 1 d . . . . .
H123 H 0.0657 0.0939 0.2965 0.077 Uiso 1 1 calc R U . . .
C124 C 0.0525(6) 0.0827(7) 0.4079(9) 0.074(5) Uani 1 1 d . U . . .
H124 H 0.0259 0.0887 0.4104 0.089 Uiso 1 1 calc R U . . .
C125 C 0.0695(5) 0.0707(5) 0.4690(8) 0.055(4) Uani 1 1 d . . . . .
C126 C 0.1123(5) 0.0658(5) 0.4669(7) 0.047(3) Uani 1 1 d . . . . .
H126 H 0.1252 0.0605 0.5105 0.057 Uiso 1 1 calc R U . . .
C127 C 0.1350(5) 0.0691(5) 0.3987(7) 0.048(3) Uani 1 1 d . . . . .
H127 H 0.1631 0.0654 0.3960 0.057 Uiso 1 1 calc R U . . .
C128 C 0.0469(5) 0.1055(6) 0.5668(8) 0.057(4) Uani 1 1 d . . . . .
H128 H 0.0680 0.1376 0.5491 0.068 Uiso 1 1 calc R U . . .
C129 C 0.0169(6) 0.0958(5) 0.6270(8) 0.057(4) Uani 1 1 d . . . . .
C130 C -0.0419(7) 0.0460(7) 0.7056(7) 0.071(5) Uani 1 1 d . . . . .
H130 H -0.0666 0.0178 0.7297 0.086 Uiso 1 1 calc R U . . .
C131 C -0.0283(7) 0.0960(8) 0.7208(9) 0.079(5) Uani 1 1 d . . . . .
H131 H -0.0410 0.1070 0.7587 0.095 Uiso 1 1 calc R U . . .
C132 C 0.0303(9) 0.1806(7) 0.6689(9) 0.090(6) Uani 1 1 d . . . . .
H13A H 0.0447 0.1942 0.7167 0.135 Uiso 1 1 calc R U . . .
H13B H 0.0058 0.1898 0.6568 0.135 Uiso 1 1 calc R U . . .
H13C H 0.0560 0.1934 0.6317 0.135 Uiso 1 1 calc R U . . .
C133 C 0.1744(5) 0.1565(5) 0.0890(7) 0.052(3) Uani 1 1 d . . . . .
C134 C 0.1646(6) 0.1461(5) 0.0134(8) 0.065(4) Uani 1 1 d . . . . .
H134 H 0.1526 0.1139 -0.0046 0.078 Uiso 1 1 calc R U . . .
C135 C 0.1730(8) 0.1842(6) -0.0344(10) 0.080(6) Uani 1 1 d . . . . .
H135 H 0.1678 0.1779 -0.0853 0.096 Uiso 1 1 calc R U . . .
C136 C 0.1892(5) 0.2324(5) -0.0078(7) 0.049(3) Uani 1 1 d . . . . .
C137 C 0.2020(5) 0.2435(4) 0.0652(7) 0.041(3) Uani 1 1 d . . . . .
H137 H 0.2150 0.2761 0.0824 0.050 Uiso 1 1 calc R U . . .
C138 C 0.1952(5) 0.2057(4) 0.1133(7) 0.043(3) Uani 1 1 d . . . . .
H138 H 0.2047 0.2133 0.1629 0.052 Uiso 1 1 calc R U . . .
C139 C 0.2208(5) 0.2790(5) -0.1133(8) 0.048(3) Uani 1 1 d . . . . .
H139 H 0.2394 0.2633 -0.1214 0.058 Uiso 1 1 calc R U . . .
C140 C 0.2206(6) 0.3149(5) -0.1659(8) 0.054(4) Uani 1 1 d . . . . .
C141 C 0.1976(8) 0.3640(6) -0.2142(11) 0.076(5) Uani 1 1 d . . . . .
H141 H 0.1820 0.3828 -0.2215 0.092 Uiso 1 1 calc R U . . .
C142 C 0.2288(7) 0.3612(6) -0.2610(10) 0.073(5) Uani 1 1 d . . . . .
H142 H 0.2386 0.3770 -0.3071 0.088 Uiso 1 1 calc R U . . .
C143 C 0.2807(7) 0.3190(7) -0.2632(9) 0.080(5) Uani 1 1 d . . . . .
H14A H 0.3132 0.3410 -0.2431 0.120 Uiso 1 1 calc R U . . .
H14B H 0.2814 0.3231 -0.3163 0.120 Uiso 1 1 calc R U . . .
H14C H 0.2712 0.2851 -0.2516 0.120 Uiso 1 1 calc R U . . .
C144 C 0.2561(5) -0.0757(5) -0.0936(7) 0.053(4) Uani 1 1 d . . . . .
C145 C 0.2790(7) -0.1208(6) -0.0297(8) 0.062(4) Uani 1 1 d . . . . .
H145 H 0.2777 -0.1468 -0.0018 0.075 Uiso 1 1 calc R U . . .
C146 C 0.3222(7) -0.0792(7) -0.0515(9) 0.074(5) Uani 1 1 d . . . . .
H146 H 0.3548 -0.0718 -0.0418 0.089 Uiso 1 1 calc R U . . .
C147 C 0.3428(6) -0.0027(6) -0.1256(10) 0.072(4) Uani 1 1 d . . . . .
H14D H 0.3619 0.0211 -0.0876 0.109 Uiso 1 1 calc R U . . .
H14E H 0.3244 0.0093 -0.1536 0.109 Uiso 1 1 calc R U . . .
H14F H 0.3648 -0.0070 -0.1584 0.109 Uiso 1 1 calc R U . . .
C148 C 0.2237(5) -0.0582(6) -0.1182(8) 0.053(3) Uani 1 1 d . . . . .
H148 H 0.2356 -0.0283 -0.1440 0.064 Uiso 1 1 calc R U . . .
C149 C 0.1436(5) -0.0655(5) -0.1155(8) 0.051(3) Uani 1 1 d . . . . .
C150 C 0.0986(5) -0.0936(5) -0.1537(7) 0.050(3) Uani 1 1 d . . . . .
H150 H 0.0910 -0.1238 -0.1759 0.060 Uiso 1 1 calc R U . . .
C151 C 0.0659(5) -0.0760(5) -0.1580(7) 0.045(3) Uani 1 1 d . . . . .
H151 H 0.0367 -0.0944 -0.1852 0.054 Uiso 1 1 calc R U . . .
C152 C 0.0739(4) -0.0325(5) -0.1243(7) 0.042(3) Uani 1 1 d . . . . .
C153 C 0.1207(5) -0.0030(5) -0.0909(9) 0.057(4) Uani 1 1 d . . . . .
H153 H 0.1285 0.0277 -0.0703 0.069 Uiso 1 1 calc R U . . .
C154 C 0.1563(6) -0.0188(6) -0.0877(9) 0.067(4) Uani 1 1 d . . . . .
H154 H 0.1878 0.0018 -0.0674 0.080 Uiso 1 1 calc R U . . .
C155 C 0.0366(5) -0.0155(5) -0.1240(6) 0.042(3) Uani 1 1 d . . . . .
C156 C -0.0155(5) -0.0513(5) -0.1237(6) 0.044(3) Uani 1 1 d . . . . .
H156 H -0.0256 -0.0851 -0.1232 0.052 Uiso 1 1 calc R U . . .
N1A N 0.4116(6) 0.5177(6) 0.9897(9) 0.078(4) Uani 1 1 d . . . . .
C1A C 0.4382(6) 0.5449(7) 1.0263(10) 0.071(5) Uani 1 1 d . . . . .
C2A C 0.4753(11) 0.5871(13) 1.0676(19) 0.156(12) Uani 1 1 d . U . . .
H2A1 H 0.4618 0.6076 1.0830 0.235 Uiso 1 1 calc R U . . .
H2A2 H 0.5040 0.6062 1.0367 0.235 Uiso 1 1 calc R U . . .
H2A3 H 0.4849 0.5755 1.1108 0.235 Uiso 1 1 calc R U . . .
N2A N 0.3419(9) 0.3540(10) 0.8911(12) 0.131(8) Uani 1 1 d . . . . .
C3A C 0.3741(11) 0.3797(10) 0.9406(17) 0.116(7) Uani 1 1 d . U . . .
C4A C 0.4087(10) 0.4040(10) 0.9978(13) 0.115(8) Uani 1 1 d . . . . .
H4A1 H 0.3919 0.4073 1.0406 0.173 Uiso 1 1 calc R U . . .
H4A2 H 0.4337 0.4365 0.9811 0.173 Uiso 1 1 calc R U . . .
H4A3 H 0.4242 0.3848 1.0109 0.173 Uiso 1 1 calc R U . . .
N3A N 0.5362(7) 0.0873(6) 0.2641(10) 0.103(5) Uani 1 1 d . . . . .
C5A C 0.5606(9) 0.0918(8) 0.2121(12) 0.093(6) Uani 1 1 d . . . . .
C6A C 0.5906(11) 0.1057(12) 0.1494(15) 0.139(9) Uani 1 1 d . U . . .
H6A1 H 0.5730 0.0830 0.1094 0.208 Uiso 1 1 calc R U . . .
H6A2 H 0.6206 0.1048 0.1603 0.208 Uiso 1 1 calc R U . . .
H6A3 H 0.5992 0.1389 0.1350 0.208 Uiso 1 1 calc R U . . .
C24A C 0.3471(6) 0.1348(6) 0.9099(11) 0.084(5) Uani 1 1 d . . . . .
H24A H 0.3653 0.1611 0.9451 0.126 Uiso 1 1 calc R U . . .
H24B H 0.3254 0.1423 0.8813 0.126 Uiso 1 1 calc R U . . .
H24C H 0.3700 0.1319 0.8771 0.126 Uiso 1 1 calc R U . . .
N13A N 0.2929(6) 0.0488(6) 0.9786(10) 0.093(5) Uani 1 1 d . . . . .
C23A C 0.3170(8) 0.0873(8) 0.9500(13) 0.091(6) Uani 1 1 d . . . . .
N4A N 0.0615(19) 0.3268(19) 0.706(3) 0.141(16) Uiso 0.5 1 d . . P . .
C7A C 0.0861(19) 0.3229(18) 0.667(3) 0.109(14) Uiso 0.5 1 d . . P . .
C8A C 0.1127(13) 0.3102(14) 0.619(2) 0.077(9) Uiso 0.5 1 d . . P . .
H8A1 H 0.0900 0.2825 0.5884 0.115 Uiso 0.5 1 calc R U P . .
H8A2 H 0.1334 0.3011 0.6468 0.115 Uiso 0.5 1 calc R U P . .
H8A3 H 0.1333 0.3381 0.5872 0.115 Uiso 0.5 1 calc R U P . .
N5A N 0.0235(10) 0.4233(10) 0.3926(15) 0.108(7) Uiso 0.75 1 d . . P . .
C10A C 0.0248(15) 0.4584(15) 0.263(2) 0.139(13) Uiso 0.75 1 d . . P . .
H10D H 0.0489 0.4932 0.2678 0.209 Uiso 0.75 1 calc R U P . .
H10E H -0.0070 0.4546 0.2502 0.209 Uiso 0.75 1 calc R U P . .
H10F H 0.0352 0.4442 0.2238 0.209 Uiso 0.75 1 calc R U P . .
C9A C 0.0207(9) 0.4313(9) 0.3367(15) 0.079(6) Uiso 0.75 1 d . . P . .
N6A N 0.1532(12) 0.3341(12) 0.2990(18) 0.131(9) Uiso 0.75 1 d . . P . .
C11A C 0.1004(11) 0.3578(11) 0.3819(17) 0.103(9) Uiso 0.75 1 d . . P . .
H11A H 0.0736 0.3282 0.4039 0.155 Uiso 0.75 1 calc R U P . .
H11B H 0.0871 0.3757 0.3560 0.155 Uiso 0.75 1 calc R U P . .
H11C H 0.1228 0.3786 0.4202 0.155 Uiso 0.75 1 calc R U P . .
C12A C 0.1265(10) 0.3442(10) 0.3311(15) 0.090(7) Uiso 0.75 1 d . . P . .
N8A N 0.0587(9) -0.1625(9) 0.3054(14) 0.104(7) Uiso 0.75 1 d . . P . .
C13A C 0.0934(17) -0.1234(17) 0.353(3) 0.170(17) Uiso 0.75 1 d D . P . .
C14A C 0.1381(16) -0.0781(16) 0.386(3) 0.167(17) Uiso 0.75 1 d D . P . .
H14G H 0.1310 -0.0513 0.3897 0.250 Uiso 0.75 1 calc R U P . .
H14H H 0.1665 -0.0681 0.3540 0.250 Uiso 0.75 1 calc R U P . .
H14I H 0.1450 -0.0861 0.4342 0.250 Uiso 0.75 1 calc R U P . .
N9A N 0.4280(14) 0.2321(14) 0.803(2) 0.105(11) Uiso 0.5 1 d . . P A 2
C15A C 0.4022(14) 0.2469(13) 0.802(2) 0.079(9) Uiso 0.5 1 d . . P A 2
C16A C 0.3749(12) 0.2658(13) 0.7997(19) 0.071(9) Uiso 0.5 1 d . . P A 2
H16A H 0.3827 0.2862 0.7559 0.107 Uiso 0.5 1 d R U P A 2
H16B H 0.3783 0.2854 0.8430 0.107 Uiso 0.5 1 d R U P A 2
H16C H 0.3413 0.2385 0.7963 0.107 Uiso 0.5 1 d R U P A 2
N1 N -0.0460(4) 0.5048(4) 0.7004(6) 0.047(3) Uani 1 1 d . . . . .
N2 N -0.0897(4) 0.4853(4) 0.8007(6) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.0253(4) 0.4878(4) 0.7536(6) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.3553(4) 0.6240(4) 1.2221(6) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.3911(4) 0.6799(4) 1.3359(6) 0.053(3) Uani 1 1 d . . . . .
N6 N 0.4485(4) 0.6575(5) 1.3645(7) 0.066(4) Uani 1 1 d . . . . .
N7 N 0.4130(4) 0.4707(4) 0.6325(5) 0.041(2) Uani 1 1 d . . . . .
N8 N 0.4807(4) 0.4750(4) 0.5373(6) 0.049(3) Uani 1 1 d . . . . .
N9 N 0.4243(5) 0.4263(4) 0.4544(6) 0.056(3) Uani 1 1 d . . . . .
N10 N 0.0710(4) 0.4905(4) 0.5906(5) 0.044(3) Uani 1 1 d . . . . .
N11 N -0.0269(4) 0.4259(4) 0.6155(6) 0.050(3) Uani 1 1 d . . . . .
N12 N -0.0274(5) 0.3625(4) 0.5567(7) 0.059(3) Uani 1 1 d . . . . .
N13 N 0.3000(4) 0.1633(4) 0.2990(6) 0.052(3) Uani 1 1 d . . . . .
N14 N 0.2637(4) 0.1676(5) 0.4010(7) 0.061(3) Uani 1 1 d . . . . .
N15 N 0.3728(4) 0.1584(4) 0.3561(6) 0.041(2) Uani 1 1 d . . . . .
N16 N 0.6887(3) 0.2826(3) 0.8421(5) 0.036(2) Uani 1 1 d . . . . .
N17 N 0.7328(4) 0.3456(4) 0.9554(6) 0.046(3) Uani 1 1 d . . . . .
N18 N 0.7924(4) 0.3249(4) 0.9667(5) 0.042(2) Uani 1 1 d . . . . .
N19 N 0.7639(5) 0.1548(4) 0.2420(6) 0.054(3) Uani 1 1 d . . . . .
N20 N 0.8321(5) 0.1632(4) 0.1561(6) 0.053(3) Uani 1 1 d . . . . .
N21 N 0.7831(4) 0.1042(4) 0.0761(6) 0.050(3) Uani 1 1 d . . . . .
N22 N 0.4078(4) 0.1477(4) 0.2030(6) 0.044(3) Uani 1 1 d . . . . .
N23 N 0.3180(4) 0.0859(5) 0.2449(6) 0.054(3) Uani 1 1 d . . . . .
N24 N 0.3111(4) 0.0170(4) 0.1933(7) 0.054(3) Uani 1 1 d . . . . .
N25 N 0.1515(4) -0.2211(4) 0.0014(7) 0.056(3) Uani 1 1 d . . . . .
N26 N 0.1525(4) -0.2579(4) 0.1039(7) 0.052(3) Uani 1 1 d . . . . .
N27 N 0.1651(4) -0.1370(4) 0.0659(6) 0.045(3) Uani 1 1 d . . . . .
N28 N 0.0433(4) 0.0646(4) 0.5350(6) 0.051(3) Uani 1 1 d . . . . .
N29 N -0.0120(5) 0.0469(6) 0.6483(7) 0.071(4) Uani 1 1 d . . . . .
N30 N 0.0058(6) 0.1243(5) 0.6715(7) 0.070(4) Uani 1 1 d . . . . .
N31 N 0.1946(4) 0.2710(4) -0.0574(5) 0.041(2) Uani 1 1 d . . . . .
N32 N 0.1913(4) 0.3345(4) -0.1520(6) 0.049(3) Uani 1 1 d . . . . .
N33 N 0.2442(5) 0.3311(5) -0.2301(7) 0.064(3) Uani 1 1 d . . . . .
N34 N 0.1770(4) -0.0861(4) -0.1027(6) 0.054(3) Uani 1 1 d . . . . .
N35 N 0.2356(5) -0.1189(5) -0.0556(6) 0.060(3) Uani 1 1 d . . . . .
N36 N 0.3075(5) -0.0511(5) -0.0906(6) 0.063(3) Uani 1 1 d . . . . .
B1 B 0.7012(5) 0.0507(7) 0.5734(7) 0.058(5) Uiso 0.75 1 d D . P . .
F1 F 0.7210(6) 0.0618(6) 0.5039(8) 0.098(4) Uiso 0.75 1 d D . P . .
F2 F 0.6637(9) 0.0027(8) 0.5776(15) 0.162(8) Uiso 0.75 1 d D . P . .
F3 F 0.6690(8) 0.0680(8) 0.5785(13) 0.151(7) Uiso 0.75 1 d D . P . .
F4 F 0.7365(4) 0.0626(5) 0.6262(7) 0.074(3) Uiso 0.75 1 d D . P . .
B2 B 0.7047(5) 0.1598(5) 0.9901(9) 0.047(4) Uani 1 1 d . . . . .
F5 F 0.6769(4) 0.1188(3) 0.9419(6) 0.087(3) Uani 1 1 d . . . . .
F6 F 0.7539(3) 0.1734(3) 0.9889(6) 0.073(2) Uani 1 1 d . . . . .
F7 F 0.6870(4) 0.1415(4) 1.0599(5) 0.080(3) Uani 1 1 d . . . . .
F8 F 0.6958(4) 0.1981(3) 0.9761(5) 0.072(2) Uani 1 1 d . . . . .
B3 B 0.4584(4) 0.0382(4) 0.0306(6) 0.071(5) Uani 1 1 d D U . . .
F9 F 0.4675(10) 0.0801(8) 0.0636(14) 0.128(9) Uiso 0.5 1 d D U P B 1
F10 F 0.4218(11) -0.0006(10) 0.0646(18) 0.218(19) Uiso 0.5 1 d D U P B 1
F11 F 0.4998(10) 0.0346(11) 0.0321(17) 0.174(13) Uiso 0.5 1 d D U P B 1
F12 F 0.4466(12) 0.0394(12) -0.0406(14) 0.211(17) Uiso 0.5 1 d D U P B 1
F9A F 0.4256(8) 0.0581(8) 0.0301(12) 0.126(9) Uiso 0.5 1 d D U P B 2
F10A F 0.5074(6) 0.0770(7) 0.0286(11) 0.120(8) Uiso 0.5 1 d D U P B 2
F11A F 0.4467(6) 0.0060(6) -0.0303(8) 0.067(4) Uiso 0.5 1 d D U P B 2
F12A F 0.4491(8) 0.0101(7) 0.0970(10) 0.105(7) Uiso 0.5 1 d D U P B 2
B4 B 0.2213(9) 0.0259(9) 0.5032(16) 0.123(13) Uiso 0.75 1 d D . P . .
F13 F 0.2276(7) -0.0154(7) 0.5050(11) 0.125(6) Uiso 0.75 1 d D . P . .
F14 F 0.2302(7) 0.0449(7) 0.4313(10) 0.122(6) Uiso 0.75 1 d D . P . .
F15 F 0.1697(11) 0.0008(11) 0.5085(17) 0.187(10) Uiso 0.75 1 d D . P . .
F16 F 0.2684(13) 0.0681(13) 0.508(2) 0.235(14) Uiso 0.75 1 d D . P . .
B5 B 0.1530(6) 0.4494(9) 0.2077(9) 0.074(6) Uani 1 1 d . . . . .
F17 F 0.1588(4) 0.4265(4) 0.1467(6) 0.087(3) Uani 1 1 d . . . . .
F18 F 0.1093(11) 0.4408(12) 0.2242(18) 0.124(9) Uiso 0.5 1 d . U P C 1
F18A F 0.1077(6) 0.4193(6) 0.2445(9) 0.052(4) Uiso 0.5 1 d . U P C 2
F19 F 0.1921(3) 0.4618(4) 0.2572(5) 0.081(3) Uani 1 1 d . . . . .
F20 F 0.1598(5) 0.4968(5) 0.1859(7) 0.113(4) Uani 1 1 d . U . . .
B6 B 0.4545(7) 0.1582(7) 0.7593(11) 0.123(13) Uiso 0.75 1 d D U P D 1
F21 F 0.4119(8) 0.1093(8) 0.7712(12) 0.135(6) Uiso 0.75 1 d D U P D 1
F22 F 0.4984(7) 0.1616(7) 0.7926(10) 0.116(5) Uiso 0.75 1 d D U P D 1
F23 F 0.4442(8) 0.1946(8) 0.7915(13) 0.143(7) Uiso 0.75 1 d D U P D 1
F24 F 0.4646(8) 0.1726(8) 0.6821(12) 0.141(7) Uiso 0.75 1 d D U P D 1
B7 B 0.2074(8) 0.4357(9) 0.5608(11) 0.129(14) Uiso 0.75 1 d D . P . .
F28 F 0.2530(7) 0.4795(7) 0.5461(10) 0.113(5) Uiso 0.75 1 d D . P . .
F25 F 0.1634(10) 0.4267(10) 0.5230(16) 0.178(9) Uiso 0.75 1 d D . P . .
F26 F 0.1929(5) 0.4284(5) 0.6366(8) 0.091(4) Uiso 0.75 1 d D . P . .
F27 F 0.2092(12) 0.3927(12) 0.5412(19) 0.206(12) Uiso 0.75 1 d D . P . .
B8 B 0.2260(8) 0.1397(8) 0.8506(14) 0.138(15) Uiso 0.75 1 d D . P . .
F29 F 0.2576(9) 0.1895(9) 0.8668(13) 0.149(7) Uiso 0.75 1 d D . P . .
F30 F 0.1774(9) 0.1249(9) 0.8319(13) 0.150(7) Uiso 0.75 1 d D . P . .
F31 F 0.2179(7) 0.1076(7) 0.9084(10) 0.119(5) Uiso 0.75 1 d D . P . .
F32 F 0.2502(12) 0.1282(12) 0.7967(18) 0.199(11) Uiso 0.75 1 d D . P . .
B9 B 0.3315(15) 0.3385(15) 0.205(2) 0.105(10) Uiso 0.75 1 d . . P . .
F33 F 0.3333(8) 0.3773(8) 0.2572(13) 0.148(7) Uiso 0.75 1 d . . P . .
F34 F 0.3098(8) 0.3465(8) 0.1410(13) 0.145(7) Uiso 0.75 1 d . . P . .
F35 F 0.3835(9) 0.3603(9) 0.1833(13) 0.153(7) Uiso 0.75 1 d . . P . .
F36 F 0.3052(10) 0.2913(10) 0.2202(15) 0.170(9) Uiso 0.75 1 d . . P . .
Fe1 Fe 0.01389(6) 0.50400(6) 0.63986(9) 0.0370(4) Uani 1 1 d . . . . .
Fe2 Fe 0.3333 0.6667 1.27566(16) 0.0420(7) Uani 1 3 d S T P . .
Fe3 Fe 0.35544(6) 0.16038(7) 0.25095(10) 0.0446(5) Uani 1 1 d . . . . .
Fe4 Fe 0.6667 0.3333 0.89845(16) 0.0360(7) Uani 1 3 d S T P . .
Fe5 Fe 0.15817(7) -0.15705(7) -0.05011(10) 0.0437(5) Uani 1 1 d . . . . .
Fe6 Fe 0.0000 0.0000 0.58903(18) 0.0518(8) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 N2 108.5(12) . .
N1 C1 C5 120.8(12) . .
N2 C1 C5 130.6(12) . .
N1 C2 C3 109.9(12) . .
N1 C2 H2 125.1 . .
C3 C2 H2 125.1 . .
N2 C3 C2 104.6(12) . .
N2 C3 H3 127.7 . .
C2 C3 H3 127.7 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C1 116.4(12) . .
N3 C5 H5 121.8 . .
C1 C5 H5 121.8 . .
C7 C6 C11 118.7(12) . .
C7 C6 N3 119.5(11) . .
C11 C6 N3 121.7(11) . .
C6 C7 C8 119.8(12) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 122.2(12) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C10 C9 C8 116.9(11) . .
C10 C9 C12 123.0(10) . .
C8 C9 C12 120.0(11) . .
C9 C10 C11 121.7(11) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C10 C11 C6 120.7(12) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
C13 C12 C17 116.7(11) . .
C13 C12 C9 120.9(10) . .
C17 C12 C9 122.4(10) . .
C14 C13 C12 119.9(11) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.9(12) . .
C13 C14 C18 118.6(10) . .
C15 C14 C18 119.3(11) . .
C16 C15 C14 118.5(11) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C15 C16 C17 119.8(11) . .
C15 C16 C29 117.5(11) . .
C17 C16 C29 122.6(11) . .
C16 C17 C12 123.1(11) . .
C16 C17 H17 118.4 . .
C12 C17 H17 118.4 . .
C19 C18 C23 117.8(11) . .
C19 C18 C14 121.2(10) . .
C23 C18 C14 120.9(11) . .
C20 C19 C18 118.2(11) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C21 C20 C19 120.9(12) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 121.9(12) . .
C22 C21 N4 116.6(12) . .
C20 C21 N4 121.5(12) . .
C23 C22 C21 118.1(12) . .
C23 C22 H22 121.0 . .
C21 C22 H22 121.0 . .
C22 C23 C18 123.1(12) . .
C22 C23 H23 118.4 . .
C18 C23 H23 118.4 . .
N4 C24 C25 113.0(12) . .
N4 C24 H24 123.5 . .
C25 C24 H24 123.5 . .
N6 C25 N5 111.8(13) . .
N6 C25 C24 131.5(15) . .
N5 C25 C24 116.7(12) . .
N5 C26 C27 110.9(15) . .
N5 C26 H26 124.6 . .
C27 C26 H26 124.6 . .
N6 C27 C26 108.1(12) . .
N6 C27 H27 126.0 . .
C26 C27 H27 126.0 . .
N6 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 116.7(12) . .
C34 C29 C16 118.9(11) . .
C30 C29 C16 124.3(10) . .
C31 C30 C29 123.8(11) . .
C31 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
C32 C31 C30 119.2(11) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 119.7(11) . .
C31 C32 N7 119.8(11) . .
C33 C32 N7 120.5(11) . .
C34 C33 C32 119.9(12) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C29 C34 C33 120.0(12) . .
C29 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
N7 C35 C36 116.3(12) . .
N7 C35 H35 121.8 . .
C36 C35 H35 121.8 . .
N8 C36 N9 111.8(11) . .
N8 C36 C35 121.3(12) . .
N9 C36 C35 126.8(13) . .
C38 C37 N8 110.0(13) . .
C38 C37 H37 125.0 . .
N8 C37 H37 125.0 . .
C37 C38 N9 107.2(12) . .
C37 C38 H38 126.4 . .
N9 C38 H38 126.4 . .
N9 C39 H39A 109.5 . .
N9 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N9 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N11 C40 N12 112.3(12) . .
N11 C40 C44 119.8(11) . .
N12 C40 C44 127.8(12) . .
C42 C41 N11 109.0(14) . .
C42 C41 H41 125.5 . .
N11 C41 H41 125.5 . .
C41 C42 N12 105.5(14) . .
C41 C42 H42 127.3 . .
N12 C42 H42 127.3 . .
N12 C43 H43A 109.5 . .
N12 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N12 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N10 C44 C40 117.8(11) . .
N10 C44 H44 121.1 . .
C40 C44 H44 121.1 . .
C50 C45 C46 118.2(12) . .
C50 C45 N10 122.4(11) . .
C46 C45 N10 119.3(11) . .
C47 C46 C45 119.3(12) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C48 123.2(12) . .
C46 C47 H47 118.4 . .
C48 C47 H47 118.4 . .
C49 C48 C47 115.0(12) . .
C49 C48 C51 122.4(12) . .
C47 C48 C51 122.6(11) . .
C50 C49 C48 122.6(14) . .
C50 C49 H49 118.7 . .
C48 C49 H49 118.7 . .
C45 C50 C49 121.5(14) . .
C45 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
C52 C51 C52 118.2(12) 3_565 .
C52 C51 C48 121.7(11) 3_565 .
C52 C51 C48 120.1(11) . .
C51 C52 C51 121.8(12) 2_665 .
C51 C52 H52 119.1 2_665 .
C51 C52 H52 119.1 . .
N13 C53 N14 109.8(14) . .
N13 C53 C57 116.4(13) . .
N14 C53 C57 133.6(14) . .
C55 C54 N13 109.5(12) . .
C55 C54 H54 125.2 . .
N13 C54 H54 125.2 . .
C54 C55 N14 105.8(12) . .
C54 C55 H55 127.1 . .
N14 C55 H55 127.1 . .
N14 C56 H56A 109.5 . .
N14 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N14 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N15 C57 C53 113.7(12) . .
N15 C57 H57 123.1 . .
C53 C57 H57 123.1 . .
C59 C58 C63 120.1(13) . .
C59 C58 N15 117.3(12) . .
C63 C58 N15 122.6(11) . .
C58 C59 C60 120.1(13) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C61 C60 C59 118.7(12) . .
C61 C60 H60 120.6 . .
C59 C60 H60 120.6 . .
C62 C61 C60 120.1(12) . .
C62 C61 C64 121.0(11) . .
C60 C61 C64 118.9(11) . .
C63 C62 C61 120.4(12) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C62 C63 C58 120.6(12) . .
C62 C63 H63 119.7 . .
C58 C63 H63 119.7 . .
C69 C64 C65 116.8(11) . .
C69 C64 C61 121.7(10) . .
C65 C64 C61 121.4(10) . .
C66 C65 C64 122.7(11) . .
C66 C65 H65 118.6 . .
C64 C65 H65 118.6 . .
C65 C66 C67 119.5(11) . .
C65 C66 C70 121.7(11) . .
C67 C66 C70 118.5(11) . .
C68 C67 C66 119.0(11) . .
C68 C67 H67 120.5 . .
C66 C67 H67 120.5 . .
C67 C68 C69 118.7(11) . .
C67 C68 C81 118.8(11) . .
C69 C68 C81 122.4(11) . .
C64 C69 C68 123.2(11) . .
C64 C69 H69 118.4 . .
C68 C69 H69 118.4 . .
C75 C70 C71 118.7(11) . .
C75 C70 C66 120.5(10) . .
C71 C70 C66 120.8(11) . .
C72 C71 C70 121.4(11) . .
C72 C71 H71 119.3 . .
C70 C71 H71 119.3 . .
C71 C72 C73 118.0(11) . .
C71 C72 H72 121.0 . .
C73 C72 H72 121.0 . .
C72 C73 C74 121.7(11) . .
C72 C73 N16 119.2(10) . .
C74 C73 N16 118.7(10) . .
C75 C74 C73 119.4(11) . .
C75 C74 H74 120.3 . .
C73 C74 H74 120.3 . .
C74 C75 C70 120.8(11) . .
C74 C75 H75 119.6 . .
C70 C75 H75 119.6 . .
N16 C76 C77 115.4(11) . .
N16 C76 H76 122.3 . .
C77 C76 H76 122.3 . .
N18 C77 N17 113.2(11) . .
N18 C77 C76 126.9(11) . .
N17 C77 C76 119.4(11) . .
N17 C78 C79 112.2(12) . .
N17 C78 H78 123.9 . .
C79 C78 H78 123.9 . .
C78 C79 N18 105.5(11) . .
C78 C79 H79 127.2 . .
N18 C79 H79 127.2 . .
N18 C80 H80A 109.5 . .
N18 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N18 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C86 C81 C82 117.5(12) . .
C86 C81 C68 117.1(11) . .
C82 C81 C68 125.4(11) . .
C83 C82 C81 121.8(11) . .
C83 C82 H82 119.1 . .
C81 C82 H82 119.1 . .
C82 C83 C84 120.0(12) . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C85 119.7(12) . .
C83 C84 N19 121.6(11) . .
C85 C84 N19 118.6(11) . .
C86 C85 C84 120.7(13) . .
C86 C85 H85 119.6 . .
C84 C85 H85 119.6 . .
C81 C86 C85 120.2(13) . .
C81 C86 H86 119.9 . .
C85 C86 H86 119.9 . .
N19 C87 C88 111.3(12) . .
N19 C87 H87 124.3 . .
C88 C87 H87 124.3 . .
N21 C88 N20 109.4(11) . .
N21 C88 C87 133.7(13) . .
N20 C88 C87 116.9(11) . .
N20 C89 C90 106.7(14) . .
N20 C89 H89 126.6 . .
C90 C89 H89 126.6 . .
N21 C90 C89 109.3(11) . .
N21 C90 H90 125.3 . .
C89 C90 H90 125.3 . .
N21 C91 H91A 109.5 . .
N21 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
N21 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
N23 C92 N24 111.2(12) . .
N23 C92 C96 119.2(13) . .
N24 C92 C96 129.3(13) . .
C94 C93 N23 112.2(12) . .
C94 C93 H93 123.9 . .
N23 C93 H93 123.9 . .
C93 C94 N24 106.3(13) . .
C93 C94 H94 126.8 . .
N24 C94 H94 126.8 . .
N24 C95 H95A 109.5 . .
N24 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N24 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N22 C96 C92 111.4(13) . .
N22 C96 H96 124.3 . .
C92 C96 H96 124.3 . .
C98 C97 C102 121.4(12) . .
C98 C97 N22 118.6(11) . .
C102 C97 N22 119.9(11) . .
C97 C98 C99 120.1(12) . .
C97 C98 H98 119.9 . .
C99 C98 H98 119.9 . .
C100 C99 C98 120.0(11) . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C101 C100 C99 117.9(11) . .
C101 C100 C103 121.4(10) . .
C99 C100 C103 120.7(10) . .
C100 C101 C102 121.5(11) . .
C100 C101 H101 119.3 . .
C102 C101 H101 119.3 . .
C97 C102 C101 118.9(12) . .
C97 C102 H102 120.5 . .
C101 C102 H102 120.5 . .
C104 C103 C104 118.3(12) 3_665 .
C104 C103 C100 120.7(10) 3_665 .
C104 C103 C100 120.9(10) . .
C103 C104 C103 121.7(12) 2_655 .
C103 C104 H104 119.1 2_655 .
C103 C104 H104 119.1 . .
N25 C105 N26 111.0(11) . .
N25 C105 C109 119.2(13) . .
N26 C105 C109 129.6(12) . .
C107 C106 N25 110.6(13) . .
C107 C106 H106 124.7 . .
N25 C106 H106 124.7 . .
C106 C107 N26 105.7(13) . .
C106 C107 H107 127.1 . .
N26 C107 H107 127.1 . .
N26 C108 H10A 109.5 . .
N26 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
N26 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
N27 C109 C105 117.7(12) . .
N27 C109 H109 121.1 . .
C105 C109 H109 121.1 . .
C111 C110 C115 117.9(12) . .
C111 C110 N27 122.6(12) . .
C115 C110 N27 119.5(12) . .
C112 C111 C110 123.7(13) . .
C112 C111 H111 118.2 . .
C110 C111 H111 118.2 . .
C111 C112 C113 119.3(12) . .
C111 C112 H112 120.3 . .
C113 C112 H112 120.3 . .
C114 C113 C112 117.2(12) . .
C114 C113 C116 122.6(11) . .
C112 C113 C116 120.1(11) . .
C113 C114 C115 122.7(13) . .
C113 C114 H114 118.7 . .
C115 C114 H114 118.7 . .
C110 C115 C114 119.1(12) . .
C110 C115 H115 120.5 . .
C114 C115 H115 120.5 . .
C117 C116 C121 115.6(11) . .
C117 C116 C113 122.2(11) . .
C121 C116 C113 122.2(11) . .
C118 C117 C116 123.7(12) . .
C118 C117 H117 118.2 . .
C116 C117 H117 118.2 . .
C117 C118 C119 119.7(11) . .
C117 C118 C122 122.8(11) . .
C119 C118 C122 117.4(11) . .
C120 C119 C118 119.8(12) . .
C120 C119 H119 120.1 . .
C118 C119 H119 120.1 . .
C119 C120 C121 117.6(11) . .
C119 C120 C133 119.1(12) . .
C121 C120 C133 123.3(12) . .
C120 C121 C116 123.4(12) . .
C120 C121 H121 118.3 . .
C116 C121 H121 118.3 . .
C123 C122 C127 120.2(12) . .
C123 C122 C118 120.7(11) . .
C127 C122 C118 119.1(11) . .
C122 C123 C124 122.3(13) . .
C122 C123 H123 118.9 . .
C124 C123 H123 118.9 . .
C125 C124 C123 117.1(14) . .
C125 C124 H124 121.4 . .
C123 C124 H124 121.4 . .
C124 C125 N28 116.7(13) . .
C124 C125 C126 121.7(14) . .
N28 C125 C126 121.5(12) . .
C127 C126 C125 119.0(12) . .
C127 C126 H126 120.5 . .
C125 C126 H126 120.5 . .
C122 C127 C126 119.3(12) . .
C122 C127 H127 120.4 . .
C126 C127 H127 120.4 . .
N28 C128 C129 113.8(13) . .
N28 C128 H128 123.1 . .
C129 C128 H128 123.1 . .
N30 C129 C128 133.8(15) . .
N30 C129 N29 108.5(13) . .
C128 C129 N29 117.6(13) . .
N29 C130 C131 107.1(15) . .
N29 C130 H130 126.4 . .
C131 C130 H130 126.4 . .
N30 C131 C130 107.4(14) . .
N30 C131 H131 126.3 . .
C130 C131 H131 126.3 . .
N30 C132 H13A 109.5 . .
N30 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
N30 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
C134 C133 C138 118.9(12) . .
C134 C133 C120 119.2(12) . .
C138 C133 C120 121.8(12) . .
C135 C134 C133 119.0(14) . .
C135 C134 H134 120.5 . .
C133 C134 H134 120.5 . .
C134 C135 C136 121.0(14) . .
C134 C135 H135 119.5 . .
C136 C135 H135 119.5 . .
C137 C136 C135 120.2(13) . .
C137 C136 N31 119.3(12) . .
C135 C136 N31 120.5(12) . .
C136 C137 C138 118.9(11) . .
C136 C137 H137 120.5 . .
C138 C137 H137 120.5 . .
C137 C138 C133 121.5(12) . .
C137 C138 H138 119.3 . .
C133 C138 H138 119.3 . .
N31 C139 C140 115.0(12) . .
N31 C139 H139 122.5 . .
C140 C139 H139 122.5 . .
N33 C140 N32 111.3(13) . .
N33 C140 C139 129.6(14) . .
N32 C140 C139 119.0(13) . .
C142 C141 N32 109.5(14) . .
C142 C141 H141 125.2 . .
N32 C141 H141 125.2 . .
C141 C142 N33 107.8(15) . .
C141 C142 H142 126.1 . .
N33 C142 H142 126.1 . .
N33 C143 H14A 109.5 . .
N33 C143 H14B 109.5 . .
H14A C143 H14B 109.5 . .
N33 C143 H14C 109.5 . .
H14A C143 H14C 109.5 . .
H14B C143 H14C 109.5 . .
N35 C144 N36 111.7(12) . .
N35 C144 C148 117.6(13) . .
N36 C144 C148 129.6(14) . .
C146 C145 N35 111.1(14) . .
C146 C145 H145 124.4 . .
N35 C145 H145 124.4 . .
N36 C146 C145 105.4(14) . .
N36 C146 H146 127.3 . .
C145 C146 H146 127.3 . .
N36 C147 H14D 109.5 . .
N36 C147 H14E 109.5 . .
H14D C147 H14E 109.5 . .
N36 C147 H14F 109.5 . .
H14D C147 H14F 109.5 . .
H14E C147 H14F 109.5 . .
N34 C148 C144 116.3(14) . .
N34 C148 H148 121.8 . .
C144 C148 H148 121.8 . .
C154 C149 C150 120.0(12) . .
C154 C149 N34 119.8(11) . .
C150 C149 N34 120.2(11) . .
C151 C150 C149 118.9(12) . .
C151 C150 H150 120.5 . .
C149 C150 H150 120.5 . .
C150 C151 C152 123.8(12) . .
C150 C151 H151 118.1 . .
C152 C151 H151 118.1 . .
C151 C152 C153 116.3(11) . .
C151 C152 C155 123.7(11) . .
C153 C152 C155 120.0(11) . .
C152 C153 C154 121.5(13) . .
C152 C153 H153 119.2 . .
C154 C153 H153 119.2 . .
C149 C154 C153 118.8(13) . .
C149 C154 H154 120.6 . .
C153 C154 H154 120.6 . .
C156 C155 C156 118.4(13) 2 .
C156 C155 C152 121.7(11) 2 .
C156 C155 C152 119.9(11) . .
C155 C156 C155 121.6(13) 3 .
C155 C156 H156 119.2 3 .
C155 C156 H156 119.2 . .
N1A C1A C2A 172(3) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N2A C3A C4A 175(3) . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N3A C5A C6A 170(3) . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
N13A C23A C24A 177(2) . .
N4A C7A C8A 171(6) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C9A C10A H10D 109.5 . .
C9A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N5A C9A C10A 164(3) . .
C12A C11A H11A 109.5 . .
C12A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C12A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
N6A C12A C11A 169(3) . .
N8A C13A C14A 166(5) . .
C13A C14A H14G 109.5 . .
C13A C14A H14H 109.5 . .
H14G C14A H14H 109.5 . .
C13A C14A H14I 109.5 . .
H14G C14A H14I 109.5 . .
H14H C14A H14I 109.5 . .
N9A C15A C16A 177(5) . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 112.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 106.3 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C1 N1 C2 107.2(12) . .
C1 N1 Fe1 110.9(8) . .
C2 N1 Fe1 141.6(10) . .
C3 N2 C1 109.7(12) . .
C3 N2 C4 124.2(11) . .
C1 N2 C4 126.1(11) . .
C5 N3 C6 117.6(11) . .
C5 N3 Fe1 114.2(8) . .
C6 N3 Fe1 128.0(8) . .
C24 N4 C21 117.1(11) . .
C24 N4 Fe2 116.3(9) . .
C21 N4 Fe2 126.6(8) . .
C26 N5 C25 103.9(12) . .
C26 N5 Fe2 142.4(12) . .
C25 N5 Fe2 113.4(9) . .
C27 N6 C25 105.3(14) . .
C27 N6 C28 127.7(12) . .
C25 N6 C28 127.0(15) . .
C35 N7 C32 118.7(11) . .
C35 N7 Fe1 112.6(8) . 2_665
C32 N7 Fe1 128.4(8) . 2_665
C36 N8 C37 105.9(12) . .
C36 N8 Fe1 113.4(8) . 2_665
C37 N8 Fe1 140.7(11) . 2_665
C36 N9 C38 105.1(12) . .
C36 N9 C39 129.3(12) . .
C38 N9 C39 125.5(12) . .
C44 N10 C45 118.5(11) . .
C44 N10 Fe1 112.1(8) . .
C45 N10 Fe1 129.4(8) . .
C40 N11 C41 105.9(12) . .
C40 N11 Fe1 112.8(8) . .
C41 N11 Fe1 140.9(10) . .
C40 N12 C42 107.2(13) . .
C40 N12 C43 130.2(14) . .
C42 N12 C43 122.4(14) . .
C53 N13 C54 106.8(12) . .
C53 N13 Fe3 113.3(10) . .
C54 N13 Fe3 139.5(9) . .
C55 N14 C53 108.1(13) . .
C55 N14 C56 124.9(12) . .
C53 N14 C56 127.0(14) . .
C57 N15 C58 116.9(10) . .
C57 N15 Fe3 115.9(8) . .
C58 N15 Fe3 127.2(8) . .
C76 N16 C73 115.0(10) . .
C76 N16 Fe4 115.5(8) . .
C73 N16 Fe4 129.4(7) . .
C78 N17 C77 103.4(11) . .
C78 N17 Fe4 142.0(10) . .
C77 N17 Fe4 114.2(8) . .
C77 N18 C79 105.6(10) . .
C77 N18 C80 129.8(11) . .
C79 N18 C80 124.6(10) . .
C87 N19 C84 114.6(12) . .
C87 N19 Fe3 118.0(10) . 2_655
C84 N19 Fe3 127.1(9) . 2_655
C89 N20 C88 106.9(12) . .
C89 N20 Fe3 138.4(11) . 2_655
C88 N20 Fe3 114.2(8) . 2_655
C90 N21 C88 107.7(12) . .
C90 N21 C91 128.4(12) . .
C88 N21 C91 123.9(12) . .
C96 N22 C97 115.5(11) . .
C96 N22 Fe3 115.9(8) . .
C97 N22 Fe3 128.6(9) . .
C92 N23 C93 104.8(12) . .
C92 N23 Fe3 112.6(9) . .
C93 N23 Fe3 141.9(10) . .
C94 N24 C92 105.5(12) . .
C94 N24 C95 127.2(13) . .
C92 N24 C95 127.2(12) . .
C105 N25 C106 106.1(13) . .
C105 N25 Fe5 112.5(9) . .
C106 N25 Fe5 141.3(11) . .
C105 N26 C107 106.5(12) . .
C105 N26 C108 128.3(11) . .
C107 N26 C108 125.2(12) . .
C109 N27 C110 122.0(11) . .
C109 N27 Fe5 112.1(8) . .
C110 N27 Fe5 125.8(9) . .
C128 N28 C125 117.7(12) . .
C128 N28 Fe6 115.6(9) . .
C125 N28 Fe6 126.7(9) . .
C129 N29 C130 106.9(14) . .
C129 N29 Fe6 113.7(10) . .
C130 N29 Fe6 139.5(14) . .
C131 N30 C129 110.0(15) . .
C131 N30 C132 124.0(14) . .
C129 N30 C132 126.0(14) . .
C139 N31 C136 117.5(11) . .
C139 N31 Fe5 115.0(9) . 2
C136 N31 Fe5 127.3(8) . 2
C140 N32 C141 104.1(13) . .
C140 N32 Fe5 113.8(9) . 2
C141 N32 Fe5 142.0(11) . 2
C140 N33 C142 107.3(14) . .
C140 N33 C143 127.1(14) . .
C142 N33 C143 125.6(14) . .
C148 N34 C149 118.0(12) . .
C148 N34 Fe5 114.4(9) . .
C149 N34 Fe5 127.4(9) . .
C144 N35 C145 102.5(13) . .
C144 N35 Fe5 115.2(9) . .
C145 N35 Fe5 142.2(11) . .
C146 N36 C144 109.2(14) . .
C146 N36 C147 123.6(14) . .
C144 N36 C147 127.2(12) . .
F3 B1 F4 120.2(16) . .
F3 B1 F2 92.0(17) . .
F4 B1 F2 113.0(17) . .
F3 B1 F1 107.1(16) . .
F4 B1 F1 111.9(13) . .
F2 B1 F1 111.1(17) . .
F8 B2 F6 114.0(12) . .
F8 B2 F7 108.3(12) . .
F6 B2 F7 107.2(12) . .
F8 B2 F5 111.8(11) . .
F6 B2 F5 110.5(12) . .
F7 B2 F5 104.4(12) . .
F10 B3 F9 110.5(9) . .
F10 B3 F12 110.3(9) . .
F9 B3 F12 109.2(9) . .
F10 B3 F11 109.7(9) . .
F9 B3 F11 109.2(9) . .
F12 B3 F11 108.0(9) . .
F10A B3 F11A 112.3(8) . .
F10A B3 F12A 110.6(8) . .
F11A B3 F12A 108.6(8) . .
F10A B3 F9A 109.4(8) . .
F11A B3 F9A 108.4(8) . .
F12A B3 F9A 107.4(8) . .
F14 B4 F13 109(2) . .
F14 B4 F15 103(2) . .
F13 B4 F15 98(2) . .
F14 B4 F16 76(2) . .
F13 B4 F16 107(2) . .
F15 B4 F16 153(3) . .
B4 F14 F16 51.9(11) . .
B4 F16 F14 51.7(11) . .
F18 B5 F17 119(2) . .
F18A B5 F17 112.4(16) . .
F18 B5 F19 126.4(19) . .
F18A B5 F19 109.0(15) . .
F17 B5 F19 109.5(15) . .
F18 B5 F20 83(2) . .
F18A B5 F20 113.5(17) . .
F17 B5 F20 108.8(15) . .
F19 B5 F20 103.3(15) . .
F23 B6 F22 110.4(17) . .
F23 B6 F21 108.6(18) . .
F22 B6 F21 110.5(17) . .
F23 B6 F24 104.0(17) . .
F22 B6 F24 109.1(17) . .
F21 B6 F24 114.2(18) . .
F27 B7 F28 112(2) . .
F27 B7 F26 104(2) . .
F28 B7 F26 114.7(18) . .
F27 B7 F25 101(2) . .
F28 B7 F25 120(2) . .
F26 B7 F25 103.5(19) . .
F31 B8 F30 99.8(19) . .
F31 B8 F32 106(2) . .
F30 B8 F32 113(2) . .
F31 B8 F29 115(2) . .
F30 B8 F29 118(2) . .
F32 B8 F29 105(2) . .
F36 B9 F34 106(3) . .
F36 B9 F35 120(3) . .
F34 B9 F35 102(3) . .
F36 B9 F33 122(3) . .
F34 B9 F33 102(3) . .
F35 B9 F33 102(3) . .
N8 Fe1 N11 90.1(4) 3_565 .
N8 Fe1 N1 95.4(4) 3_565 .
N11 Fe1 N1 95.2(4) . .
N8 Fe1 N3 172.1(4) 3_565 .
N11 Fe1 N3 90.2(4) . .
N1 Fe1 N3 76.7(4) . .
N8 Fe1 N10 92.4(4) 3_565 .
N11 Fe1 N10 77.2(4) . .
N1 Fe1 N10 169.1(4) . .
N3 Fe1 N10 95.4(4) . .
N8 Fe1 N7 76.3(4) 3_565 3_565
N11 Fe1 N7 164.8(4) . 3_565
N1 Fe1 N7 92.8(4) . 3_565
N3 Fe1 N7 104.3(4) . 3_565
N10 Fe1 N7 96.4(4) . 3_565
N5 Fe2 N5 92.2(5) 2_665 3_565
N5 Fe2 N5 92.2(5) 2_665 .
N5 Fe2 N5 92.2(5) 3_565 .
N5 Fe2 N4 172.2(5) 2_665 .
N5 Fe2 N4 88.8(4) 3_565 .
N5 Fe2 N4 80.0(5) . .
N5 Fe2 N4 88.8(4) 2_665 3_565
N5 Fe2 N4 80.0(5) 3_565 3_565
N5 Fe2 N4 172.2(5) . 3_565
N4 Fe2 N4 99.0(4) . 3_565
N5 Fe2 N4 80.0(5) 2_665 2_665
N5 Fe2 N4 172.2(5) 3_565 2_665
N5 Fe2 N4 88.8(4) . 2_665
N4 Fe2 N4 99.0(4) . 2_665
N4 Fe2 N4 99.0(4) 3_565 2_665
N20 Fe3 N13 88.8(5) 3_665 .
N20 Fe3 N15 168.7(5) 3_665 .
N13 Fe3 N15 80.7(4) . .
N20 Fe3 N23 93.2(5) 3_665 .
N13 Fe3 N23 93.5(5) . .
N15 Fe3 N23 91.5(4) . .
N20 Fe3 N19 79.0(5) 3_665 3_665
N13 Fe3 N19 87.9(5) . 3_665
N15 Fe3 N19 96.5(4) . 3_665
N23 Fe3 N19 172.1(4) . 3_665
N20 Fe3 N22 92.7(4) 3_665 .
N13 Fe3 N22 172.6(5) . .
N15 Fe3 N22 98.3(4) . .
N23 Fe3 N22 79.2(4) . .
N19 Fe3 N22 99.5(4) 3_665 .
N17 Fe4 N17 99.2(3) 3_665 .
N17 Fe4 N17 99.2(3) 3_665 2_655
N17 Fe4 N17 99.2(4) . 2_655
N17 Fe4 N16 84.8(4) 3_665 .
N17 Fe4 N16 75.0(4) . .
N17 Fe4 N16 173.5(4) 2_655 .
N17 Fe4 N16 173.5(4) 3_665 2_655
N17 Fe4 N16 84.8(4) . 2_655
N17 Fe4 N16 75.0(4) 2_655 2_655
N16 Fe4 N16 101.2(3) . 2_655
N17 Fe4 N16 75.0(4) 3_665 3_665
N17 Fe4 N16 173.5(4) . 3_665
N17 Fe4 N16 84.8(4) 2_655 3_665
N16 Fe4 N16 101.2(3) . 3_665
N16 Fe4 N16 101.2(3) 2_655 3_665
N32 Fe5 N35 98.6(4) 3 .
N32 Fe5 N25 90.8(4) 3 .
N35 Fe5 N25 95.6(5) . .
N32 Fe5 N27 167.8(4) 3 .
N35 Fe5 N27 87.8(4) . .
N25 Fe5 N27 78.2(4) . .
N32 Fe5 N34 90.7(4) 3 .
N35 Fe5 N34 75.9(4) . .
N25 Fe5 N34 171.5(4) . .
N27 Fe5 N34 100.9(4) . .
N32 Fe5 N31 76.7(4) 3 3
N35 Fe5 N31 173.5(4) . 3
N25 Fe5 N31 89.1(4) . 3
N27 Fe5 N31 97.6(4) . 3
N34 Fe5 N31 99.4(4) . 3
N29 Fe6 N29 93.8(5) . 3
N29 Fe6 N29 93.8(5) . 2
N29 Fe6 N29 93.8(5) 3 2
N29 Fe6 N28 88.8(5) . 2
N29 Fe6 N28 172.3(5) 3 2
N29 Fe6 N28 78.9(5) 2 2
N29 Fe6 N28 172.3(5) . 3
N29 Fe6 N28 78.9(5) 3 3
N29 Fe6 N28 88.8(5) 2 3
N28 Fe6 N28 98.8(4) 2 3
N29 Fe6 N28 78.9(5) . .
N29 Fe6 N28 88.8(5) 3 .
N29 Fe6 N28 172.3(5) 2 .
N28 Fe6 N28 98.8(4) 2 .
N28 Fe6 N28 98.8(4) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.316(18) .
C1 N2 1.386(17) .
C1 C5 1.498(19) .
C2 N1 1.379(17) .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 N2 1.351(19) .
C3 H3 0.9500 .
C4 N2 1.507(19) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N3 1.284(17) .
C5 H5 0.9500 .
C6 C7 1.399(19) .
C6 C11 1.430(18) .
C6 N3 1.499(16) .
C7 C8 1.419(19) .
C7 H7 0.9500 .
C8 C9 1.427(18) .
C8 H8 0.9500 .
C9 C10 1.403(19) .
C9 C12 1.542(18) .
C10 C11 1.407(18) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.434(17) .
C12 C17 1.437(17) .
C13 C14 1.426(17) .
C13 H13 0.9500 .
C14 C15 1.440(19) .
C14 C18 1.483(18) .
C15 C16 1.396(19) .
C15 H15 0.9500 .
C16 C17 1.423(18) .
C16 C29 1.510(18) .
C17 H17 0.9500 .
C18 C19 1.429(18) .
C18 C23 1.459(18) .
C19 C20 1.418(18) .
C19 H19 0.9500 .
C20 C21 1.415(19) .
C20 H20 0.9500 .
C21 C22 1.39(2) .
C21 N4 1.457(17) .
C22 C23 1.37(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 N4 1.332(17) .
C24 C25 1.44(2) .
C24 H24 0.9500 .
C25 N6 1.391(19) .
C25 N5 1.40(2) .
C26 N5 1.367(19) .
C26 C27 1.40(2) .
C26 H26 0.9500 .
C27 N6 1.38(2) .
C27 H27 0.9500 .
C28 N6 1.51(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.409(19) .
C29 C30 1.412(18) .
C30 C31 1.398(18) .
C30 H30 0.9500 .
C31 C32 1.363(19) .
C31 H31 0.9500 .
C32 C33 1.431(19) .
C32 N7 1.467(16) .
C33 C34 1.427(19) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 N7 1.277(17) .
C35 C36 1.452(18) .
C35 H35 0.9500 .
C36 N8 1.333(17) .
C36 N9 1.394(17) .
C37 C38 1.37(2) .
C37 N8 1.391(19) .
C37 H37 0.9500 .
C38 N9 1.41(2) .
C38 H38 0.9500 .
C39 N9 1.47(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 N11 1.351(17) .
C40 N12 1.379(17) .
C40 C44 1.46(2) .
C41 C42 1.42(3) .
C41 N11 1.433(19) .
C41 H41 0.9500 .
C42 N12 1.43(2) .
C42 H42 0.9500 .
C43 N12 1.46(2) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 N10 1.350(17) .
C44 H44 0.9500 .
C45 C50 1.40(2) .
C45 C46 1.422(18) .
C45 N10 1.461(17) .
C46 C47 1.420(18) .
C46 H46 0.9500 .
C47 C48 1.427(19) .
C47 H47 0.9500 .
C48 C49 1.42(2) .
C48 C51 1.527(18) .
C49 C50 1.40(2) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.426(18) 3_565
C51 C52 1.435(18) .
C52 C51 1.426(18) 2_665
C52 H52 0.9500 .
C53 N13 1.33(2) .
C53 N14 1.395(19) .
C53 C57 1.48(2) .
C54 C55 1.38(2) .
C54 N13 1.411(19) .
C54 H54 0.9500 .
C55 N14 1.39(2) .
C55 H55 0.9500 .
C56 N14 1.47(2) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 N15 1.298(17) .
C57 H57 0.9500 .
C58 C59 1.41(2) .
C58 C63 1.423(19) .
C58 N15 1.503(17) .
C59 C60 1.45(2) .
C59 H59 0.9500 .
C60 C61 1.443(19) .
C60 H60 0.9500 .
C61 C62 1.412(18) .
C61 C64 1.530(18) .
C62 C63 1.411(19) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C69 1.399(18) .
C64 C65 1.407(18) .
C65 C66 1.396(18) .
C65 H65 0.9500 .
C66 C67 1.439(17) .
C66 C70 1.490(18) .
C67 C68 1.415(18) .
C67 H67 0.9500 .
C68 C69 1.420(17) .
C68 C81 1.490(18) .
C69 H69 0.9500 .
C70 C75 1.412(18) .
C70 C71 1.458(17) .
C71 C72 1.381(18) .
C71 H71 0.9500 .
C72 C73 1.424(18) .
C72 H72 0.9500 .
C73 C74 1.430(17) .
C73 N16 1.469(15) .
C74 C75 1.381(18) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 N16 1.320(16) .
C76 C77 1.481(18) .
C76 H76 0.9500 .
C77 N18 1.359(17) .
C77 N17 1.386(17) .
C78 N17 1.361(18) .
C78 C79 1.40(2) .
C78 H78 0.9500 .
C79 N18 1.416(16) .
C79 H79 0.9500 .
C80 N18 1.521(17) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C86 1.40(2) .
C81 C82 1.472(18) .
C82 C83 1.381(18) .
C82 H82 0.9500 .
C83 C84 1.386(18) .
C83 H83 0.9500 .
C84 C85 1.442(19) .
C84 N19 1.498(18) .
C85 C86 1.41(2) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 N19 1.285(18) .
C87 C88 1.470(19) .
C87 H87 0.9500 .
C88 N21 1.374(17) .
C88 N20 1.402(19) .
C89 N20 1.397(19) .
C89 C90 1.41(2) .
C89 H89 0.9500 .
C90 N21 1.36(2) .
C90 H90 0.9500 .
C91 N21 1.497(19) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 N23 1.336(19) .
C92 N24 1.428(18) .
C92 C96 1.49(2) .
C93 C94 1.36(2) .
C93 N23 1.387(18) .
C93 H93 0.9500 .
C94 N24 1.393(19) .
C94 H94 0.9500 .
C95 N24 1.47(2) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 N22 1.337(18) .
C96 H96 0.9500 .
C97 C98 1.353(19) .
C97 C102 1.420(18) .
C97 N22 1.506(16) .
C98 C99 1.459(19) .
C98 H98 0.9500 .
C99 C100 1.422(18) .
C99 H99 0.9500 .
C100 C101 1.412(18) .
C100 C103 1.544(17) .
C101 C102 1.427(18) .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C104 1.427(18) 3_665
C103 C104 1.437(18) .
C104 C103 1.427(18) 2_655
C104 H104 0.9500 .
C105 N25 1.317(18) .
C105 N26 1.373(18) .
C105 C109 1.489(19) .
C106 C107 1.36(2) .
C106 N25 1.364(19) .
C106 H106 0.9500 .
C107 N26 1.384(19) .
C107 H107 0.9500 .
C108 N26 1.46(2) .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C109 N27 1.303(17) .
C109 H109 0.9500 .
C110 C111 1.40(2) .
C110 C115 1.42(2) .
C110 N27 1.460(17) .
C111 C112 1.39(2) .
C111 H111 0.9500 .
C112 C113 1.44(2) .
C112 H112 0.9500 .
C113 C114 1.404(19) .
C113 C116 1.512(19) .
C114 C115 1.43(2) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 C117 1.403(19) .
C116 C121 1.442(18) .
C117 C118 1.398(18) .
C117 H117 0.9500 .
C118 C119 1.444(18) .
C118 C122 1.488(19) .
C119 C120 1.421(19) .
C119 H119 0.9500 .
C120 C121 1.44(2) .
C120 C133 1.511(19) .
C121 H121 0.9500 .
C122 C123 1.37(2) .
C122 C127 1.409(19) .
C123 C124 1.45(2) .
C123 H123 0.9500 .
C124 C125 1.37(2) .
C124 H124 0.9500 .
C125 N28 1.422(19) .
C125 C126 1.44(2) .
C126 C127 1.419(19) .
C126 H126 0.9500 .
C127 H127 0.9500 .
C128 N28 1.370(19) .
C128 C129 1.38(2) .
C128 H128 0.9500 .
C129 N30 1.38(2) .
C129 N29 1.40(2) .
C130 N29 1.40(2) .
C130 C131 1.44(3) .
C130 H130 0.9500 .
C131 N30 1.35(2) .
C131 H131 0.9500 .
C132 N30 1.54(2) .
C132 H13A 0.9800 .
C132 H13B 0.9800 .
C132 H13C 0.9800 .
C133 C134 1.42(2) .
C133 C138 1.424(19) .
C134 C135 1.40(2) .
C134 H134 0.9500 .
C135 C136 1.43(2) .
C135 H135 0.9500 .
C136 C137 1.390(18) .
C136 N31 1.461(17) .
C137 C138 1.412(18) .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 N31 1.262(17) .
C139 C140 1.49(2) .
C139 H139 0.9500 .
C140 N33 1.349(19) .
C140 N32 1.367(19) .
C141 C142 1.34(3) .
C141 N32 1.42(2) .
C141 H141 0.9500 .
C142 N33 1.39(2) .
C142 H142 0.9500 .
C143 N33 1.51(2) .
C143 H14A 0.9800 .
C143 H14B 0.9800 .
C143 H14C 0.9800 .
C144 N35 1.37(2) .
C144 N36 1.41(2) .
C144 C148 1.46(2) .
C145 C146 1.40(3) .
C145 N35 1.480(19) .
C145 H145 0.9500 .
C146 N36 1.39(2) .
C146 H146 0.9500 .
C147 N36 1.51(2) .
C147 H14D 0.9800 .
C147 H14E 0.9800 .
C147 H14F 0.9800 .
C148 N34 1.317(19) .
C148 H148 0.9500 .
C149 C154 1.42(2) .
C149 C150 1.427(19) .
C149 N34 1.509(17) .
C150 C151 1.399(19) .
C150 H150 0.9500 .
C151 C152 1.410(19) .
C151 H151 0.9500 .
C152 C153 1.435(19) .
C152 C155 1.520(19) .
C153 C154 1.44(2) .
C153 H153 0.9500 .
C154 H154 0.9500 .
C155 C156 1.445(19) 2
C155 C156 1.457(19) .
C156 C155 1.445(19) 3
C156 H156 0.9500 .
N1A C1A 1.08(2) .
C1A C2A 1.47(4) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
N2A C3A 1.30(4) .
C3A C4A 1.43(4) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
N3A C5A 1.19(3) .
C5A C6A 1.41(4) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C24A C23A 1.51(3) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
N13A C23A 1.19(2) .
N4A C7A 1.11(6) .
C7A C8A 1.41(6) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
N5A C9A 1.07(3) .
C10A C9A 1.57(5) .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
N6A C12A 1.19(4) .
C11A C12A 1.44(4) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
N8A C13A 1.46(5) .
C13A C14A 1.545(15) .
C14A H14G 0.9800 .
C14A H14H 0.9800 .
C14A H14I 0.9800 .
N9A C15A 1.13(5) .
C15A C16A 1.27(5) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
N1 Fe1 2.204(12) .
N3 Fe1 2.218(11) .
N4 Fe2 2.048(11) .
N5 Fe2 1.989(11) .
N7 Fe1 2.275(11) 2_665
N8 Fe1 2.110(12) 2_665
N10 Fe1 2.240(11) .
N11 Fe1 2.183(11) .
N13 Fe3 2.003(12) .
N15 Fe3 2.013(10) .
N16 Fe4 2.288(10) .
N17 Fe4 2.189(11) .
N19 Fe3 2.080(13) 2_655
N20 Fe3 1.961(11) 2_655
N22 Fe3 2.082(11) .
N23 Fe3 2.041(13) .
N25 Fe5 2.145(13) .
N27 Fe5 2.198(11) .
N28 Fe6 2.055(11) .
N29 Fe6 2.018(13) .
N31 Fe5 2.243(11) 2
N32 Fe5 2.089(12) 2
N34 Fe5 2.230(12) .
N35 Fe5 2.121(14) .
B1 F3 1.376(13) .
B1 F4 1.382(12) .
B1 F2 1.383(14) .
B1 F1 1.384(13) .
B2 F8 1.394(17) .
B2 F6 1.393(17) .
B2 F7 1.40(2) .
B2 F5 1.446(18) .
B3 F10 1.35(2) .
B3 F9 1.35(2) .
B3 F12 1.36(2) .
B3 F11 1.37(2) .
B3 F10A 1.414(15) .
B3 F11A 1.426(15) .
B3 F12A 1.447(15) .
B3 F9A 1.455(15) .
B4 F14 1.415(19) .
B4 F13 1.416(19) .
B4 F15 1.417(18) .
B4 F16 1.418(19) .
F14 F16 1.75(4) .
B5 F18 1.30(4) .
B5 F18A 1.43(2) .
B5 F17 1.39(2) .
B5 F19 1.42(2) .
B5 F20 1.46(3) .
B6 F23 1.467(14) .
B6 F22 1.467(14) .
B6 F21 1.472(14) .
B6 F24 1.472(14) .
B7 F27 1.434(15) .
B7 F28 1.438(15) .
B7 F26 1.445(15) .
B7 F25 1.446(15) .
B8 F31 1.398(15) .
B8 F30 1.403(15) .
B8 F32 1.405(16) .
B8 F29 1.410(15) .
B9 F36 1.32(4) .
B9 F34 1.44(4) .
B9 F35 1.48(4) .
B9 F33 1.53(4) .
Fe1 N8 2.109(12) 3_565
Fe1 N7 2.275(11) 3_565
Fe2 N5 1.989(11) 2_665
Fe2 N5 1.989(11) 3_565
Fe2 N4 2.048(11) 3_565
Fe2 N4 2.048(11) 2_665
Fe3 N20 1.961(11) 3_665
Fe3 N19 2.080(13) 3_665
Fe4 N17 2.189(11) 3_665
Fe4 N17 2.189(11) 2_655
Fe4 N16 2.288(10) 2_655
Fe4 N16 2.288(10) 3_665
Fe5 N32 2.089(12) 3
Fe5 N31 2.242(11) 3
Fe6 N29 2.018(13) 3
Fe6 N29 2.018(13) 2
Fe6 N28 2.055(11) 2
Fe6 N28 2.055(11) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 -2.3(15) . . . .
N1 C1 C5 N3 -3.9(18) . . . .
N2 C1 C5 N3 -179.4(12) . . . .
C11 C6 C7 C8 2(2) . . . .
N3 C6 C7 C8 -174.0(12) . . . .
C6 C7 C8 C9 -2(2) . . . .
C7 C8 C9 C10 0(2) . . . .
C7 C8 C9 C12 175.0(12) . . . .
C8 C9 C10 C11 1.9(19) . . . .
C12 C9 C10 C11 -172.8(12) . . . .
C9 C10 C11 C6 -2(2) . . . .
C7 C6 C11 C10 0.4(19) . . . .
N3 C6 C11 C10 175.9(12) . . . .
C10 C9 C12 C13 -149.7(13) . . . .
C8 C9 C12 C13 35.8(17) . . . .
C10 C9 C12 C17 31.6(18) . . . .
C8 C9 C12 C17 -142.9(13) . . . .
C17 C12 C13 C14 1.5(18) . . . .
C9 C12 C13 C14 -177.3(11) . . . .
C12 C13 C14 C15 -0.1(19) . . . .
C12 C13 C14 C18 176.1(11) . . . .
C13 C14 C15 C16 -2.1(18) . . . .
C18 C14 C15 C16 -178.3(11) . . . .
C14 C15 C16 C17 2.8(18) . . . .
C14 C15 C16 C29 -179.2(11) . . . .
C15 C16 C17 C12 -1.4(19) . . . .
C29 C16 C17 C12 -179.3(12) . . . .
C13 C12 C17 C16 -0.8(18) . . . .
C9 C12 C17 C16 178.0(11) . . . .
C13 C14 C18 C19 50.0(17) . . . .
C15 C14 C18 C19 -133.7(13) . . . .
C13 C14 C18 C23 -127.6(14) . . . .
C15 C14 C18 C23 48.7(17) . . . .
C23 C18 C19 C20 2.3(18) . . . .
C14 C18 C19 C20 -175.3(11) . . . .
C18 C19 C20 C21 -1.4(19) . . . .
C19 C20 C21 C22 0(2) . . . .
C19 C20 C21 N4 177.5(12) . . . .
C20 C21 C22 C23 1(2) . . . .
N4 C21 C22 C23 -176.8(13) . . . .
C21 C22 C23 C18 0(2) . . . .
C19 C18 C23 C22 -2(2) . . . .
C14 C18 C23 C22 176.0(14) . . . .
N4 C24 C25 N6 178.4(14) . . . .
N4 C24 C25 N5 -0.4(17) . . . .
N5 C26 C27 N6 0.8(17) . . . .
C15 C16 C29 C34 -145.6(14) . . . .
C17 C16 C29 C34 32(2) . . . .
C15 C16 C29 C30 31.1(19) . . . .
C17 C16 C29 C30 -151.0(13) . . . .
C34 C29 C30 C31 0(2) . . . .
C16 C29 C30 C31 -176.2(13) . . . .
C29 C30 C31 C32 1(2) . . . .
C30 C31 C32 C33 -6(2) . . . .
C30 C31 C32 N7 175.3(12) . . . .
C31 C32 C33 C34 10(2) . . . .
N7 C32 C33 C34 -171.4(14) . . . .
C30 C29 C34 C33 3(2) . . . .
C16 C29 C34 C33 -179.7(14) . . . .
C32 C33 C34 C29 -9(2) . . . .
N7 C35 C36 N8 -0.3(17) . . . .
N7 C35 C36 N9 -176.6(12) . . . .
N8 C37 C38 N9 1.2(18) . . . .
N11 C41 C42 N12 0.8(17) . . . .
N11 C40 C44 N10 -1.9(18) . . . .
N12 C40 C44 N10 174.9(12) . . . .
C50 C45 C46 C47 -3(2) . . . .
N10 C45 C46 C47 175.2(11) . . . .
C45 C46 C47 C48 -1(2) . . . .
C46 C47 C48 C49 3(2) . . . .
C46 C47 C48 C51 -178.3(12) . . . .
C47 C48 C49 C50 -3(2) . . . .
C51 C48 C49 C50 179.1(16) . . . .
C46 C45 C50 C49 4(3) . . . .
N10 C45 C50 C49 -174.4(16) . . . .
C48 C49 C50 C45 -1(3) . . . .
C49 C48 C51 C52 -146.7(14) . . . 3_565
C47 C48 C51 C52 35.2(17) . . . 3_565
C49 C48 C51 C52 32.1(19) . . . .
C47 C48 C51 C52 -146.0(12) . . . .
C52 C51 C52 C51 0(2) 3_565 . . 2_665
C48 C51 C52 C51 -178.9(8) . . . 2_665
N13 C54 C55 N14 0.1(18) . . . .
N13 C53 C57 N15 0.5(18) . . . .
N14 C53 C57 N15 -172.9(15) . . . .
C63 C58 C59 C60 3(2) . . . .
N15 C58 C59 C60 -179.6(14) . . . .
C58 C59 C60 C61 -1(2) . . . .
C59 C60 C61 C62 -1(2) . . . .
C59 C60 C61 C64 177.3(13) . . . .
C60 C61 C62 C63 1(2) . . . .
C64 C61 C62 C63 -177.4(12) . . . .
C61 C62 C63 C58 1(2) . . . .
C59 C58 C63 C62 -3(2) . . . .
N15 C58 C63 C62 179.7(11) . . . .
C62 C61 C64 C69 49.7(17) . . . .
C60 C61 C64 C69 -128.5(14) . . . .
C62 C61 C64 C65 -133.9(13) . . . .
C60 C61 C64 C65 47.9(17) . . . .
C69 C64 C65 C66 -3.3(17) . . . .
C61 C64 C65 C66 -179.9(11) . . . .
C64 C65 C66 C67 2.1(18) . . . .
C64 C65 C66 C70 175.1(11) . . . .
C65 C66 C67 C68 1.5(17) . . . .
C70 C66 C67 C68 -171.7(11) . . . .
C66 C67 C68 C69 -3.6(17) . . . .
C66 C67 C68 C81 172.2(11) . . . .
C65 C64 C69 C68 1.1(17) . . . .
C61 C64 C69 C68 177.6(11) . . . .
C67 C68 C69 C64 2.4(18) . . . .
C81 C68 C69 C64 -173.4(12) . . . .
C65 C66 C70 C75 29.3(17) . . . .
C67 C66 C70 C75 -157.6(11) . . . .
C65 C66 C70 C71 -148.9(12) . . . .
C67 C66 C70 C71 24.2(17) . . . .
C75 C70 C71 C72 -2.2(19) . . . .
C66 C70 C71 C72 176.1(12) . . . .
C70 C71 C72 C73 0.2(19) . . . .
C71 C72 C73 C74 0.3(18) . . . .
C71 C72 C73 N16 -172.1(11) . . . .
C72 C73 C74 C75 1.1(18) . . . .
N16 C73 C74 C75 173.6(10) . . . .
C73 C74 C75 C70 -3.1(18) . . . .
C71 C70 C75 C74 3.6(18) . . . .
C66 C70 C75 C74 -174.6(11) . . . .
N16 C76 C77 N18 -169.5(11) . . . .
N16 C76 C77 N17 1.7(16) . . . .
N17 C78 C79 N18 0.4(15) . . . .
C67 C68 C81 C86 -127.8(15) . . . .
C69 C68 C81 C86 47.9(19) . . . .
C67 C68 C81 C82 51.6(18) . . . .
C69 C68 C81 C82 -132.7(13) . . . .
C86 C81 C82 C83 3(2) . . . .
C68 C81 C82 C83 -176.3(12) . . . .
C81 C82 C83 C84 -1(2) . . . .
C82 C83 C84 C85 0(2) . . . .
C82 C83 C84 N19 177.8(12) . . . .
C83 C84 C85 C86 0(3) . . . .
N19 C84 C85 C86 -178.7(16) . . . .
C82 C81 C86 C85 -4(3) . . . .
C68 C81 C86 C85 175.6(16) . . . .
C84 C85 C86 C81 3(3) . . . .
N19 C87 C88 N21 177.0(13) . . . .
N19 C87 C88 N20 0.9(17) . . . .
N20 C89 C90 N21 -0.9(16) . . . .
N23 C93 C94 N24 0.7(16) . . . .
N23 C92 C96 N22 -4.0(18) . . . .
N24 C92 C96 N22 -177.0(13) . . . .
C102 C97 C98 C99 0(2) . . . .
N22 C97 C98 C99 -176.8(13) . . . .
C97 C98 C99 C100 4(2) . . . .
C98 C99 C100 C101 -6(2) . . . .
C98 C99 C100 C103 174.3(13) . . . .
C99 C100 C101 C102 4.4(19) . . . .
C103 C100 C101 C102 -175.6(11) . . . .
C98 C97 C102 C101 -1(2) . . . .
N22 C97 C102 C101 175.4(12) . . . .
C100 C101 C102 C97 -1.1(19) . . . .
C101 C100 C103 C104 42.8(17) . . . 3_665
C99 C100 C103 C104 -137.2(13) . . . 3_665
C101 C100 C103 C104 -141.4(12) . . . .
C99 C100 C103 C104 38.6(17) . . . .
C104 C103 C104 C103 0(2) 3_665 . . 2_655
C100 C103 C104 C103 -176.3(8) . . . 2_655
N25 C106 C107 N26 -2.6(17) . . . .
N25 C105 C109 N27 0.1(18) . . . .
N26 C105 C109 N27 -174.2(13) . . . .
C115 C110 C111 C112 -1(2) . . . .
N27 C110 C111 C112 176.4(14) . . . .
C110 C111 C112 C113 -3(2) . . . .
C111 C112 C113 C114 4(2) . . . .
C111 C112 C113 C116 -175.3(13) . . . .
C112 C113 C114 C115 -2(2) . . . .
C116 C113 C114 C115 177.3(14) . . . .
C111 C110 C115 C114 3(2) . . . .
N27 C110 C115 C114 -174.4(14) . . . .
C113 C114 C115 C110 -1(2) . . . .
C114 C113 C116 C117 29(2) . . . .
C112 C113 C116 C117 -151.7(13) . . . .
C114 C113 C116 C121 -148.2(14) . . . .
C112 C113 C116 C121 31.3(19) . . . .
C121 C116 C117 C118 4.8(18) . . . .
C113 C116 C117 C118 -172.4(12) . . . .
C116 C117 C118 C119 -4.2(18) . . . .
C116 C117 C118 C122 172.3(12) . . . .
C117 C118 C119 C120 0.1(17) . . . .
C122 C118 C119 C120 -176.6(12) . . . .
C118 C119 C120 C121 3.0(18) . . . .
C118 C119 C120 C133 -179.0(11) . . . .
C119 C120 C121 C116 -2(2) . . . .
C133 C120 C121 C116 179.7(13) . . . .
C117 C116 C121 C120 -1(2) . . . .
C113 C116 C121 C120 175.8(13) . . . .
C117 C118 C122 C123 -130.4(15) . . . .
C119 C118 C122 C123 46.3(18) . . . .
C117 C118 C122 C127 48.0(18) . . . .
C119 C118 C122 C127 -135.3(13) . . . .
C127 C122 C123 C124 -4(3) . . . .
C118 C122 C123 C124 174.3(16) . . . .
C122 C123 C124 C125 -1(3) . . . .
C123 C124 C125 N28 -176.1(15) . . . .
C123 C124 C125 C126 6(3) . . . .
C124 C125 C126 C127 -6(2) . . . .
N28 C125 C126 C127 175.8(13) . . . .
C123 C122 C127 C126 4(2) . . . .
C118 C122 C127 C126 -174.7(12) . . . .
C125 C126 C127 C122 1(2) . . . .
N28 C128 C129 N30 -174.3(16) . . . .
N28 C128 C129 N29 1(2) . . . .
N29 C130 C131 N30 3.8(19) . . . .
C119 C120 C133 C134 -143.9(15) . . . .
C121 C120 C133 C134 34(2) . . . .
C119 C120 C133 C138 38(2) . . . .
C121 C120 C133 C138 -144.0(14) . . . .
C138 C133 C134 C135 -4(2) . . . .
C120 C133 C134 C135 178.1(16) . . . .
C133 C134 C135 C136 -3(3) . . . .
C134 C135 C136 C137 7(3) . . . .
C134 C135 C136 N31 -175.7(16) . . . .
C135 C136 C137 C138 -5(2) . . . .
N31 C136 C137 C138 178.0(11) . . . .
C136 C137 C138 C133 -2(2) . . . .
C134 C133 C138 C137 6(2) . . . .
C120 C133 C138 C137 -175.9(12) . . . .
N31 C139 C140 N33 -179.7(14) . . . .
N31 C139 C140 N32 -2.7(18) . . . .
N32 C141 C142 N33 -1(2) . . . .
N35 C145 C146 N36 0.0(16) . . . .
N35 C144 C148 N34 -1.1(18) . . . .
N36 C144 C148 N34 -168.0(13) . . . .
C154 C149 C150 C151 -5(2) . . . .
N34 C149 C150 C151 173.2(13) . . . .
C149 C150 C151 C152 -2(2) . . . .
C150 C151 C152 C153 7(2) . . . .
C150 C151 C152 C155 -175.0(12) . . . .
C151 C152 C153 C154 -4(2) . . . .
C155 C152 C153 C154 177.7(14) . . . .
C150 C149 C154 C153 8(2) . . . .
N34 C149 C154 C153 -170.7(14) . . . .
C152 C153 C154 C149 -3(2) . . . .
C151 C152 C155 C156 -148.6(12) . . . 2
C153 C152 C155 C156 29.5(18) . . . 2
C151 C152 C155 C156 31.8(18) . . . .
C153 C152 C155 C156 -150.1(13) . . . .
C156 C155 C156 C155 1(2) 2 . . 3
C152 C155 C156 C155 -179.4(8) . . . 3
N2 C1 N1 C2 1.5(14) . . . .
C5 C1 N1 C2 -175.0(11) . . . .
N2 C1 N1 Fe1 -173.7(8) . . . .
C5 C1 N1 Fe1 9.9(14) . . . .
C3 C2 N1 C1 0.5(15) . . . .
C3 C2 N1 Fe1 173.2(10) . . . .
C2 C3 N2 C1 3.2(15) . . . .
C2 C3 N2 C4 -176.3(13) . . . .
N1 C1 N2 C3 -3.0(15) . . . .
C5 C1 N2 C3 173.0(13) . . . .
N1 C1 N2 C4 176.5(13) . . . .
C5 C1 N2 C4 -8(2) . . . .
C1 C5 N3 C6 171.2(11) . . . .
C1 C5 N3 Fe1 -4.5(14) . . . .
C7 C6 N3 C5 -63.0(16) . . . .
C11 C6 N3 C5 121.5(13) . . . .
C7 C6 N3 Fe1 112.0(12) . . . .
C11 C6 N3 Fe1 -63.4(15) . . . .
C25 C24 N4 C21 176.2(11) . . . .
C25 C24 N4 Fe2 -4.9(14) . . . .
C22 C21 N4 C24 -74.3(16) . . . .
C20 C21 N4 C24 107.8(14) . . . .
C22 C21 N4 Fe2 107.0(13) . . . .
C20 C21 N4 Fe2 -71.0(15) . . . .
C27 C26 N5 C25 -1.4(16) . . . .
C27 C26 N5 Fe2 171.1(12) . . . .
N6 C25 N5 C26 1.5(15) . . . .
C24 C25 N5 C26 -179.4(12) . . . .
N6 C25 N5 Fe2 -173.5(9) . . . .
C24 C25 N5 Fe2 5.5(15) . . . .
C26 C27 N6 C25 0.2(16) . . . .
C26 C27 N6 C28 -177.5(13) . . . .
N5 C25 N6 C27 -1.1(15) . . . .
C24 C25 N6 C27 -179.9(14) . . . .
N5 C25 N6 C28 176.6(12) . . . .
C24 C25 N6 C28 -2(2) . . . .
C36 C35 N7 C32 173.7(10) . . . .
C36 C35 N7 Fe1 -1.6(13) . . . 2_665
C31 C32 N7 C35 132.9(13) . . . .
C33 C32 N7 C35 -45.3(17) . . . .
C31 C32 N7 Fe1 -52.6(16) . . . 2_665
C33 C32 N7 Fe1 129.2(12) . . . 2_665
N9 C36 N8 C37 -0.8(15) . . . .
C35 C36 N8 C37 -177.6(12) . . . .
N9 C36 N8 Fe1 179.0(8) . . . 2_665
C35 C36 N8 Fe1 2.2(15) . . . 2_665
C38 C37 N8 C36 -0.3(17) . . . .
C38 C37 N8 Fe1 180.0(12) . . . 2_665
N8 C36 N9 C38 1.5(15) . . . .
C35 C36 N9 C38 178.1(13) . . . .
N8 C36 N9 C39 179.0(13) . . . .
C35 C36 N9 C39 -4(2) . . . .
C37 C38 N9 C36 -1.6(16) . . . .
C37 C38 N9 C39 -179.2(14) . . . .
C40 C44 N10 C45 175.7(11) . . . .
C40 C44 N10 Fe1 -2.2(14) . . . .
C50 C45 N10 C44 -58.6(19) . . . .
C46 C45 N10 C44 123.3(13) . . . .
C50 C45 N10 Fe1 118.9(15) . . . .
C46 C45 N10 Fe1 -59.2(16) . . . .
N12 C40 N11 C41 2.3(15) . . . .
C44 C40 N11 C41 179.6(12) . . . .
N12 C40 N11 Fe1 -172.3(8) . . . .
C44 C40 N11 Fe1 5.0(15) . . . .
C42 C41 N11 C40 -1.8(16) . . . .
C42 C41 N11 Fe1 170.2(12) . . . .
N11 C40 N12 C42 -1.8(16) . . . .
C44 C40 N12 C42 -178.9(13) . . . .
N11 C40 N12 C43 -176.9(15) . . . .
C44 C40 N12 C43 6(2) . . . .
C41 C42 N12 C40 0.6(16) . . . .
C41 C42 N12 C43 176.1(14) . . . .
N14 C53 N13 C54 1.1(16) . . . .
C57 C53 N13 C54 -173.9(12) . . . .
N14 C53 N13 Fe3 175.6(9) . . . .
C57 C53 N13 Fe3 0.6(16) . . . .
C55 C54 N13 C53 -0.7(17) . . . .
C55 C54 N13 Fe3 -173.0(12) . . . .
C54 C55 N14 C53 0.5(17) . . . .
C54 C55 N14 C56 -179.9(15) . . . .
N13 C53 N14 C55 -1.0(17) . . . .
C57 C53 N14 C55 172.8(16) . . . .
N13 C53 N14 C56 179.4(14) . . . .
C57 C53 N14 C56 -7(3) . . . .
C53 C57 N15 C58 175.8(11) . . . .
C53 C57 N15 Fe3 -1.4(15) . . . .
C59 C58 N15 C57 -64.5(16) . . . .
C63 C58 N15 C57 113.4(14) . . . .
C59 C58 N15 Fe3 112.4(12) . . . .
C63 C58 N15 Fe3 -69.8(15) . . . .
C77 C76 N16 C73 170.5(9) . . . .
C77 C76 N16 Fe4 -6.5(12) . . . .
C72 C73 N16 C76 -47.5(14) . . . .
C74 C73 N16 C76 139.9(11) . . . .
C72 C73 N16 Fe4 129.1(10) . . . .
C74 C73 N16 Fe4 -43.5(14) . . . .
C79 C78 N17 C77 -1.2(14) . . . .
C79 C78 N17 Fe4 -173.5(10) . . . .
N18 C77 N17 C78 1.7(13) . . . .
C76 C77 N17 C78 -170.6(11) . . . .
N18 C77 N17 Fe4 176.5(8) . . . .
C76 C77 N17 Fe4 4.2(13) . . . .
N17 C77 N18 C79 -1.5(13) . . . .
C76 C77 N18 C79 170.1(11) . . . .
N17 C77 N18 C80 178.7(11) . . . .
C76 C77 N18 C80 -10(2) . . . .
C78 C79 N18 C77 0.7(13) . . . .
C78 C79 N18 C80 -179.5(12) . . . .
C88 C87 N19 C84 178.8(10) . . . .
C88 C87 N19 Fe3 -6.4(14) . . . 2_655
C83 C84 N19 C87 97.1(15) . . . .
C85 C84 N19 C87 -84.5(17) . . . .
C83 C84 N19 Fe3 -77.2(16) . . . 2_655
C85 C84 N19 Fe3 101.1(15) . . . 2_655
C90 C89 N20 C88 -0.3(15) . . . .
C90 C89 N20 Fe3 170.5(11) . . . 2_655
N21 C88 N20 C89 1.4(14) . . . .
C87 C88 N20 C89 178.4(12) . . . .
N21 C88 N20 Fe3 -171.9(8) . . . 2_655
C87 C88 N20 Fe3 5.0(14) . . . 2_655
C89 C90 N21 C88 1.8(16) . . . .
C89 C90 N21 C91 178.5(13) . . . .
N20 C88 N21 C90 -2.0(14) . . . .
C87 C88 N21 C90 -178.2(14) . . . .
N20 C88 N21 C91 -178.8(11) . . . .
C87 C88 N21 C91 5(2) . . . .
C92 C96 N22 C97 174.3(10) . . . .
C92 C96 N22 Fe3 -6.6(14) . . . .
C98 C97 N22 C96 -69.0(17) . . . .
C102 C97 N22 C96 114.7(14) . . . .
C98 C97 N22 Fe3 112.0(14) . . . .
C102 C97 N22 Fe3 -64.3(16) . . . .
N24 C92 N23 C93 -0.8(15) . . . .
C96 C92 N23 C93 -174.9(12) . . . .
N24 C92 N23 Fe3 -173.3(9) . . . .
C96 C92 N23 Fe3 12.5(15) . . . .
C94 C93 N23 C92 0.0(15) . . . .
C94 C93 N23 Fe3 168.8(11) . . . .
C93 C94 N24 C92 -1.1(15) . . . .
C93 C94 N24 C95 -177.0(16) . . . .
N23 C92 N24 C94 1.2(15) . . . .
C96 C92 N24 C94 174.6(14) . . . .
N23 C92 N24 C95 177.1(15) . . . .
C96 C92 N24 C95 -9(2) . . . .
N26 C105 N25 C106 -0.5(16) . . . .
C109 C105 N25 C106 -175.8(12) . . . .
N26 C105 N25 Fe5 179.0(9) . . . .
C109 C105 N25 Fe5 3.7(16) . . . .
C107 C106 N25 C105 1.9(17) . . . .
C107 C106 N25 Fe5 -177.3(12) . . . .
N25 C105 N26 C107 -1.1(16) . . . .
C109 C105 N26 C107 173.6(13) . . . .
N25 C105 N26 C108 178.7(13) . . . .
C109 C105 N26 C108 -7(2) . . . .
C106 C107 N26 C105 2.2(16) . . . .
C106 C107 N26 C108 -177.6(13) . . . .
C105 C109 N27 C110 173.1(11) . . . .
C105 C109 N27 Fe5 -3.7(14) . . . .
C111 C110 N27 C109 135.3(15) . . . .
C115 C110 N27 C109 -47.5(19) . . . .
C111 C110 N27 Fe5 -48.4(18) . . . .
C115 C110 N27 Fe5 128.8(13) . . . .
C129 C128 N28 C125 174.4(13) . . . .
C129 C128 N28 Fe6 -5.6(16) . . . .
C124 C125 N28 C128 -70.4(19) . . . .
C126 C125 N28 C128 107.9(16) . . . .
C124 C125 N28 Fe6 109.6(15) . . . .
C126 C125 N28 Fe6 -72.1(17) . . . .
N30 C129 N29 C130 1.7(17) . . . .
C128 C129 N29 C130 -174.9(14) . . . .
N30 C129 N29 Fe6 -179.6(10) . . . .
C128 C129 N29 Fe6 3.9(18) . . . .
C131 C130 N29 C129 -3.3(17) . . . .
C131 C130 N29 Fe6 178.5(13) . . . .
C130 C131 N30 C129 -2.8(19) . . . .
C130 C131 N30 C132 -179.8(15) . . . .
C128 C129 N30 C131 176.5(17) . . . .
N29 C129 N30 C131 0.7(18) . . . .
C128 C129 N30 C132 -7(3) . . . .
N29 C129 N30 C132 177.7(15) . . . .
C140 C139 N31 C136 173.6(11) . . . .
C140 C139 N31 Fe5 -2.3(14) . . . 2
C137 C136 N31 C139 123.5(14) . . . .
C135 C136 N31 C139 -54.0(19) . . . .
C137 C136 N31 Fe5 -61.2(16) . . . 2
C135 C136 N31 Fe5 121.4(14) . . . 2
N33 C140 N32 C141 1.2(16) . . . .
C139 C140 N32 C141 -176.3(12) . . . .
N33 C140 N32 Fe5 -176.0(9) . . . 2
C139 C140 N32 Fe5 6.5(16) . . . 2
C142 C141 N32 C140 0.0(18) . . . .
C142 C141 N32 Fe5 175.9(12) . . . 2
N32 C140 N33 C142 -2.0(17) . . . .
C139 C140 N33 C142 175.2(15) . . . .
N32 C140 N33 C143 178.0(14) . . . .
C139 C140 N33 C143 -5(3) . . . .
C141 C142 N33 C140 2.0(18) . . . .
C141 C142 N33 C143 -178.1(16) . . . .
C144 C148 N34 C149 169.8(11) . . . .
C144 C148 N34 Fe5 -4.9(15) . . . .
C154 C149 N34 C148 -50(2) . . . .
C150 C149 N34 C148 131.7(14) . . . .
C154 C149 N34 Fe5 124.0(14) . . . .
C150 C149 N34 Fe5 -54.3(18) . . . .
N36 C144 N35 C145 -1.8(14) . . . .
C148 C144 N35 C145 -171.0(11) . . . .
N36 C144 N35 Fe5 176.0(8) . . . .
C148 C144 N35 Fe5 6.9(15) . . . .
C146 C145 N35 C144 1.1(15) . . . .
C146 C145 N35 Fe5 -175.7(11) . . . .
C145 C146 N36 C144 -1.1(15) . . . .
C145 C146 N36 C147 -179.2(13) . . . .
N35 C144 N36 C146 2.0(15) . . . .
C148 C144 N36 C146 169.5(14) . . . .
N35 C144 N36 C147 179.9(12) . . . .
C148 C144 N36 C147 -13(2) . . . .
F13 B4 F14 F16 -104(3) . . . .
F15 B4 F14 F16 153(3) . . . .
F13 B4 F16 F14 106(3) . . . .
F15 B4 F16 F14 -93(6) . . . .
