# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_L1
_database_code_depnum_ccdc_archive 'CCDC 1511090'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H60 B4 Fe2 N14 O12, 4(C H2 Cl2)'
_chemical_formula_sum            'C56 H68 B4 Cl8 Fe2 N14 O12'
_chemical_formula_weight         1567.78
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   19.4453(5)
_cell_length_b                   15.7177(2)
_cell_length_c                   23.5873(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.174(3)
_cell_angle_gamma                90
_cell_volume                     6809.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11799
_cell_measurement_theta_min      3.6820
_cell_measurement_theta_max      75.3460
_cell_measurement_temperature    140.0(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.887
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.744
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.097
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -10 3 0.2299
3 10 -3 0.4444
-12 1 -1 0.0542
-3 -10 3 0.2327
10 -1 6 0.0311
-1 -1 15 0.0505
1 1 -15 0.0505
-11 0 11 0.0576
11 0 -11 0.0434
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
-3.0945 -9.7944 3.2914 0.0424 0.0353 0.9985
2.7401 9.8435 -3.3265 -0.0188 -0.0151 -0.9997
-11.6830 0.5026 -0.7662 0.7583 0.6482 0.0695
-2.5399 -9.8744 3.2805 0.0041 0.0081 1.0000
9.5645 -0.5184 5.5878 -0.5221 -0.8528 0.0091
-1.0000 -1.0000 15.0001 0.3481 -0.9165 0.2743
1.0000 1.0000 -15.0001 -0.3481 0.9165 -0.2743
-11.0001 0.0001 10.9998 0.9421 -0.1490 0.2422
11.0001 -0.0001 -10.9998 -0.9421 0.1490 -0.2422

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_reflns_number            50099
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.192
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      140.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10452
_reflns_number_total             14020
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_refine_diff_density_max         2.124
_refine_diff_density_min         -2.649
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         14020
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl9-C4S \\sim Cl8-C4S \\sim Cl7-C4S
 with sigma of 0.02
 Cl7-Cl8 \\sim Cl7-Cl9 \\sim Cl8-Cl9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C45) = Uiso(C45A)
Uiso(C46) = Uiso(C46A)
Uanis(Cl9) = Uanis(Cl8) = Uanis(Cl7)
4. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1AC(0.5) H1AD(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) H44D(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 C45A(0.5) H45C(0.5) H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) Cl7(0.66667)
 Cl8(0.66667) Cl9(0.66667) H4SC(0.5) H4SD(0.5) H4SA(0.5) H4SB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C1AA(H1AC,H1AD), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C44(H44C,H44D),
 C45(H45A,H45B), C46(H46A,H46B), C45A(H45C,H45D), C46A(H46C,H46D), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB), C1S(H1SA,H1SB), C4S(H4SC,H4SD), C4S(H4SA,H4SB)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
 C29(H29), C47(H47), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.85120(4) 0.60339(5) 0.34907(4) 0.02322(17) Uani 1 1 d . . . . .
Fe2 Fe 0.29199(4) 0.60021(5) 0.21584(4) 0.02541(18) Uani 1 1 d . . . . .
O1 O 0.93620(18) 0.4577(2) 0.40898(16) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.69344(18) 0.6116(2) 0.30978(17) 0.0306(8) Uani 1 1 d . . . . .
O3 O 1.00648(18) 0.5896(2) 0.41632(17) 0.0280(8) Uani 1 1 d . . . . .
O4 O 0.75595(19) 0.7307(2) 0.37238(17) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.96541(19) 0.5108(2) 0.32164(16) 0.0281(7) Uani 1 1 d . . . . .
O6 O 0.75081(19) 0.7209(2) 0.26731(16) 0.0287(8) Uani 1 1 d . . . . .
O7 O 0.44737(19) 0.6160(2) 0.27785(18) 0.0330(8) Uani 1 1 d . . . . .
O8 O 0.20066(19) 0.4699(2) 0.24192(18) 0.0329(8) Uani 1 1 d . . . . .
O9 O 0.37671(19) 0.7465(2) 0.27496(18) 0.0319(8) Uani 1 1 d . . . . .
O10 O 0.13424(19) 0.5887(2) 0.18032(19) 0.0348(9) Uani 1 1 d . . . . .
O11 O 0.40111(19) 0.6979(2) 0.18436(17) 0.0312(8) Uani 1 1 d . . . . .
O12 O 0.1923(2) 0.4808(2) 0.13602(18) 0.0331(8) Uani 1 1 d . . . . .
N1 N 0.8688(2) 0.4951(3) 0.3875(2) 0.0276(9) Uani 1 1 d . . . . .
N2 N 0.7547(2) 0.5630(3) 0.3340(2) 0.0282(9) Uani 1 1 d . . . . .
N3 N 0.9430(2) 0.6364(3) 0.40560(19) 0.0260(9) Uani 1 1 d . . . . .
N4 N 0.8245(2) 0.6951(3) 0.39000(19) 0.0262(9) Uani 1 1 d . . . . .
N5 N 0.9059(2) 0.5633(3) 0.3011(2) 0.0262(9) Uani 1 1 d . . . . .
N6 N 0.8114(2) 0.6703(2) 0.2780(2) 0.0260(9) Uani 1 1 d . . . . .
N7 N 0.3858(2) 0.5686(3) 0.2697(2) 0.0294(9) Uani 1 1 d . . . . .
N8 N 0.2685(2) 0.5064(3) 0.2579(2) 0.0296(9) Uani 1 1 d . . . . .
N9 N 0.3096(2) 0.7080(3) 0.2546(2) 0.0294(9) Uani 1 1 d . . . . .
N10 N 0.1951(2) 0.6389(3) 0.2029(2) 0.0310(10) Uani 1 1 d . . . . .
N11 N 0.3435(2) 0.6425(3) 0.1653(2) 0.0290(9) Uani 1 1 d . . . . .
N12 N 0.2513(2) 0.5333(3) 0.1449(2) 0.0304(10) Uani 1 1 d . . . . .
N13 N 1.1580(3) 0.3720(4) 0.3830(3) 0.0500(14) Uani 1 1 d . . . . .
N14 N -0.0451(3) 0.4278(4) 0.0980(3) 0.0580(16) Uani 1 1 d . . . . .
C1 C 0.8127(3) 0.4472(3) 0.3858(2) 0.0280(11) Uani 1 1 d . . . . .
C1AA C 0.3706(4) 0.6285(4) 0.0697(3) 0.0455(15) Uani 1 1 d . . . . .
H1AA H 0.4233 0.6178 0.0892 0.055 Uiso 0.5 1 calc R . P A 1
H1AB H 0.3640 0.6893 0.0581 0.055 Uiso 0.5 1 calc R . P A 1
H1AC H 0.4221 0.6416 0.0926 0.055 Uiso 0.5 1 calc R . P B 2
H1AD H 0.3488 0.6794 0.0458 0.055 Uiso 0.5 1 calc R . P B 2
C2 C 0.7451(3) 0.4901(3) 0.3576(2) 0.0277(10) Uani 1 1 d . . . . .
C3 C 0.6729(3) 0.4554(3) 0.3569(3) 0.0358(12) Uani 1 1 d . . . . .
H3A H 0.6451 0.4354 0.3160 0.043 Uiso 1 1 calc R . . . .
H3B H 0.6444 0.5010 0.3679 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6843(3) 0.3813(4) 0.4015(3) 0.0396(13) Uani 1 1 d . . . . .
H4A H 0.6998 0.4040 0.4430 0.048 Uiso 1 1 calc R . . . .
H4B H 0.6376 0.3508 0.3943 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7414(3) 0.3195(3) 0.3951(3) 0.0373(13) Uani 1 1 d . . . . .
H5A H 0.7268 0.2992 0.3531 0.045 Uiso 1 1 calc R . . . .
H5B H 0.7436 0.2696 0.4212 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8167(3) 0.3599(3) 0.4118(3) 0.0323(12) Uani 1 1 d . . . . .
H6A H 0.8383 0.3631 0.4560 0.039 Uiso 1 1 calc R . . . .
H6B H 0.8486 0.3239 0.3967 0.039 Uiso 1 1 calc R . . . .
C7 C 0.9444(3) 0.6965(3) 0.4439(2) 0.0259(10) Uani 1 1 d . . . . .
C8 C 0.8748(3) 0.7365(3) 0.4313(2) 0.0265(10) Uani 1 1 d . . . . .
C9 C 0.8635(3) 0.8143(3) 0.4623(2) 0.0311(11) Uani 1 1 d . . . . .
H9A H 0.8330 0.8006 0.4874 0.037 Uiso 1 1 calc R . . . .
H9B H 0.8373 0.8571 0.4321 0.037 Uiso 1 1 calc R . . . .
C10 C 0.9358(3) 0.8513(3) 0.5016(3) 0.0362(12) Uani 1 1 d . . . . .
H10A H 0.9268 0.8937 0.5295 0.043 Uiso 1 1 calc R . . . .
H10B H 0.9598 0.8808 0.4761 0.043 Uiso 1 1 calc R . . . .
C11 C 0.9860(3) 0.7813(3) 0.5378(3) 0.0368(13) Uani 1 1 d . . . . .
H11A H 0.9605 0.7490 0.5610 0.044 Uiso 1 1 calc R . . . .
H11B H 1.0300 0.8074 0.5666 0.044 Uiso 1 1 calc R . . . .
C12 C 1.0088(3) 0.7202(3) 0.4965(2) 0.0310(11) Uani 1 1 d . . . . .
H12A H 1.0460 0.7477 0.4823 0.037 Uiso 1 1 calc R . . . .
H12B H 1.0305 0.6683 0.5191 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8951(3) 0.5982(3) 0.2491(2) 0.0275(10) Uani 1 1 d . . . . .
C14 C 0.8348(3) 0.6569(3) 0.2330(2) 0.0285(11) Uani 1 1 d . . . . .
C15 C 0.8052(3) 0.6958(4) 0.1729(3) 0.0393(13) Uani 1 1 d . . . . .
H15A H 0.8155 0.7576 0.1758 0.047 Uiso 1 1 calc R . . . .
H15B H 0.7517 0.6881 0.1574 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8394(4) 0.6549(5) 0.1292(3) 0.0496(16) Uani 1 1 d . . . . .
H16A H 0.8182 0.5978 0.1174 0.060 Uiso 1 1 calc R . . . .
H16B H 0.8285 0.6902 0.0925 0.060 Uiso 1 1 calc R . . . .
C17 C 0.9218(4) 0.6474(4) 0.1588(3) 0.0481(16) Uani 1 1 d . . . . .
H17A H 0.9440 0.6296 0.1284 0.058 Uiso 1 1 calc R . . . .
H17B H 0.9422 0.7035 0.1747 0.058 Uiso 1 1 calc R . . . .
C18 C 0.9408(3) 0.5830(4) 0.2095(3) 0.0355(12) Uani 1 1 d . . . . .
H18A H 0.9321 0.5247 0.1928 0.043 Uiso 1 1 calc R . . . .
H18B H 0.9930 0.5880 0.2336 0.043 Uiso 1 1 calc R . . . .
C19 C 1.0937(3) 0.4119(4) 0.3685(3) 0.0409(14) Uani 1 1 d . . . . .
H19 H 1.0646 0.4126 0.3273 0.049 Uiso 1 1 calc R . . . .
C20 C 1.0660(3) 0.4522(3) 0.4086(2) 0.0274(10) Uani 1 1 d . . . . .
C21 C 1.1096(3) 0.4489(3) 0.4685(3) 0.0335(12) Uani 1 1 d . . . . .
H21 H 1.0933 0.4744 0.4983 0.040 Uiso 1 1 calc R . . . .
C22 C 1.1770(3) 0.4086(3) 0.4850(3) 0.0362(12) Uani 1 1 d . . . . .
H22 H 1.2073 0.4065 0.5258 0.043 Uiso 1 1 calc R . . . .
C23 C 1.1987(3) 0.3720(4) 0.4409(3) 0.0442(15) Uani 1 1 d . . . . .
H23 H 1.2450 0.3452 0.4522 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6371(3) 0.7563(3) 0.2949(2) 0.0295(11) Uani 1 1 d . . . . .
C25 C 0.5698(3) 0.7147(3) 0.2771(3) 0.0307(11) Uani 1 1 d . . . . .
H25 H 0.5687 0.6553 0.2694 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5036(3) 0.7569(3) 0.2701(2) 0.0301(11) Uani 1 1 d . . . . .
C27 C 0.5070(3) 0.8437(3) 0.2810(3) 0.0347(12) Uani 1 1 d . . . . .
H27 H 0.4632 0.8740 0.2762 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5730(3) 0.8877(3) 0.2987(3) 0.0365(13) Uani 1 1 d . . . . .
H28 H 0.5740 0.9471 0.3061 0.044 Uiso 1 1 calc R . . . .
C29 C 0.6370(3) 0.8443(3) 0.3053(3) 0.0331(12) Uani 1 1 d . . . . .
H29 H 0.6818 0.8745 0.3172 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3907(3) 0.5045(3) 0.3062(2) 0.0292(11) Uani 1 1 d . . . . .
C31 C 0.3213(3) 0.4653(3) 0.2972(2) 0.0285(11) Uani 1 1 d . . . . .
C32 C 0.3125(3) 0.3865(3) 0.3289(3) 0.0352(12) Uani 1 1 d . . . . .
H32A H 0.3016 0.3382 0.3004 0.042 Uiso 1 1 calc R . . . .
H32B H 0.2710 0.3934 0.3440 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3804(4) 0.3672(5) 0.3807(4) 0.063(2) Uani 1 1 d . . . . .
H33A H 0.3808 0.4034 0.4151 0.075 Uiso 1 1 calc R . . . .
H33B H 0.3784 0.3072 0.3928 0.075 Uiso 1 1 calc R . . . .
C34 C 0.4482(4) 0.3804(5) 0.3682(4) 0.066(2) Uani 1 1 d . . . . .
H34A H 0.4491 0.3420 0.3353 0.079 Uiso 1 1 calc R . . . .
H34B H 0.4895 0.3646 0.4043 0.079 Uiso 1 1 calc R . . . .
C35 C 0.4592(3) 0.4728(4) 0.3506(3) 0.0407(14) Uani 1 1 d . . . . .
H35A H 0.4729 0.5095 0.3867 0.049 Uiso 1 1 calc R . . . .
H35B H 0.4990 0.4748 0.3331 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2535(3) 0.7545(3) 0.2540(2) 0.0291(11) Uani 1 1 d . . . . .
C37 C 0.1861(3) 0.7118(3) 0.2269(3) 0.0315(11) Uani 1 1 d . . . . .
C38 C 0.1147(3) 0.7471(4) 0.2262(3) 0.0373(13) Uani 1 1 d . . . . .
H38A H 0.0975 0.7156 0.2554 0.045 Uiso 1 1 calc R . . . .
H38B H 0.0783 0.7393 0.1858 0.045 Uiso 1 1 calc R . . . .
C39 C 0.1208(4) 0.8398(4) 0.2420(4) 0.059(2) Uani 1 1 d . . . . .
H39A H 0.1164 0.8726 0.2051 0.070 Uiso 1 1 calc R . . . .
H39B H 0.0788 0.8555 0.2548 0.070 Uiso 1 1 calc R . . . .
C40 C 0.1870(4) 0.8667(5) 0.2885(4) 0.062(2) Uani 1 1 d . . . . .
H40A H 0.1873 0.8416 0.3271 0.074 Uiso 1 1 calc R . . . .
H40B H 0.1854 0.9293 0.2926 0.074 Uiso 1 1 calc R . . . .
C41 C 0.2581(3) 0.8431(3) 0.2783(3) 0.0356(12) Uani 1 1 d . . . . .
H41A H 0.2677 0.8836 0.2496 0.043 Uiso 1 1 calc R . . . .
H41B H 0.2988 0.8470 0.3167 0.043 Uiso 1 1 calc R . . . .
C42 C 0.3304(3) 0.6086(3) 0.1124(3) 0.0331(12) Uani 1 1 d . . . . .
C43 C 0.2721(3) 0.5477(3) 0.0990(3) 0.0364(13) Uani 1 1 d . . . . .
C44 C 0.2400(4) 0.5069(4) 0.0387(3) 0.0543(18) Uani 1 1 d . . . . .
H44A H 0.1866 0.5020 0.0292 0.065 Uiso 0.5 1 calc R . P C 1
H44B H 0.2601 0.4488 0.0400 0.065 Uiso 0.5 1 calc R . P C 1
H44C H 0.1879 0.5223 0.0212 0.065 Uiso 0.5 1 calc R . P D 2
H44D H 0.2438 0.4442 0.0426 0.065 Uiso 0.5 1 calc R . P D 2
C47 C 0.0189(3) 0.4686(4) 0.1176(3) 0.0455(15) Uani 1 1 d . . . . .
H47 H 0.0215 0.5219 0.0994 0.055 Uiso 1 1 calc R . . . .
C48 C 0.0816(3) 0.4413(3) 0.1617(3) 0.0349(12) Uani 1 1 d . . . . .
C49 C 0.0772(4) 0.3613(4) 0.1861(3) 0.0494(16) Uani 1 1 d . . . . .
H49 H 0.1185 0.3380 0.2160 0.059 Uiso 1 1 calc R . . . .
C50 C 0.0124(4) 0.3158(4) 0.1668(4) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.0087 0.2613 0.1830 0.070 Uiso 1 1 calc R . . . .
C51 C -0.0460(4) 0.3513(5) 0.1236(4) 0.061(2) Uani 1 1 d . . . . .
H51 H -0.0902 0.3199 0.1109 0.073 Uiso 1 1 calc R . . . .
B1 B 0.9912(3) 0.5035(3) 0.3879(3) 0.0264(12) Uani 1 1 d . . . . .
B2 B 0.7111(3) 0.7042(4) 0.3108(3) 0.0284(12) Uani 1 1 d . . . . .
B3 B 0.4306(3) 0.7036(4) 0.2516(3) 0.0294(12) Uani 1 1 d . . . . .
B4 B 0.1543(3) 0.4961(4) 0.1815(3) 0.0315(13) Uani 1 1 d . . . . .
C45 C 0.2563(7) 0.5587(9) -0.0116(6) 0.041(2) Uiso 0.5 1 d . . P E 1
H45A H 0.2405 0.5272 -0.0500 0.049 Uiso 0.5 1 calc R . P E 1
H45B H 0.2314 0.6146 -0.0174 0.049 Uiso 0.5 1 calc R . P E 1
C46 C 0.3396(7) 0.5699(8) 0.0118(6) 0.041(2) Uiso 0.5 1 d . . P E 1
H46A H 0.3549 0.5944 -0.0208 0.049 Uiso 0.5 1 calc R . P E 1
H46B H 0.3623 0.5130 0.0212 0.049 Uiso 0.5 1 calc R . P E 1
C45A C 0.2835(7) 0.5397(9) -0.0031(6) 0.041(2) Uiso 0.5 1 d . . P E 2
H45C H 0.2770 0.4979 -0.0359 0.049 Uiso 0.5 1 calc R . P E 2
H45D H 0.2614 0.5939 -0.0218 0.049 Uiso 0.5 1 calc R . P E 2
C46A C 0.3672(7) 0.5545(8) 0.0284(6) 0.041(2) Uiso 0.5 1 d . . P E 2
H46C H 0.3906 0.5035 0.0513 0.049 Uiso 0.5 1 calc R . P E 2
H46D H 0.3915 0.5685 -0.0013 0.049 Uiso 0.5 1 calc R . P E 2
Cl3 Cl 0.77591(13) 0.27759(14) 0.55763(11) 0.0791(6) Uani 1 1 d . . . . .
Cl4 Cl 0.80652(17) 0.40547(17) 0.65109(12) 0.0969(8) Uani 1 1 d . . . . .
C2S C 0.8157(5) 0.3726(6) 0.5847(4) 0.082(3) Uani 1 1 d . . . . .
H2SA H 0.7947 0.4169 0.5540 0.098 Uiso 1 1 calc R . . . .
H2SB H 0.8683 0.3686 0.5901 0.098 Uiso 1 1 calc R . . . .
Cl5 Cl 0.39976(19) 0.5987(2) 0.46436(14) 0.1200(11) Uani 1 1 d . . . . .
Cl6 Cl 0.4283(2) 0.7737(2) 0.4409(2) 0.1524(16) Uani 1 1 d . . . . .
C3S C 0.3975(6) 0.6752(6) 0.4101(5) 0.093(3) Uani 1 1 d . . . . .
H3SA H 0.4280 0.6557 0.3863 0.112 Uiso 1 1 calc R . . . .
H3SB H 0.3469 0.6810 0.3825 0.112 Uiso 1 1 calc R . . . .
Cl1 Cl 0.60455(13) 0.63528(15) 0.45075(11) 0.0795(6) Uani 1 1 d . . . . .
Cl2 Cl 0.64995(14) 0.80490(14) 0.49660(11) 0.0818(6) Uani 1 1 d . . . . .
C1S C 0.6212(5) 0.7400(6) 0.4332(4) 0.071(2) Uani 1 1 d . . . . .
H1SA H 0.6589 0.7396 0.4135 0.085 Uiso 1 1 calc R . . . .
H1SB H 0.5761 0.7639 0.4045 0.085 Uiso 1 1 calc R . . . .
Cl7 Cl 0.6738(3) 0.5369(3) 0.1333(3) 0.1391(12) Uani 0.6667 1 d D . P F 2
Cl8 Cl 0.5504(3) 0.5260(3) 0.1667(3) 0.1391(12) Uani 0.6667 1 d D . P F .
Cl9 Cl 0.5750(3) 0.6321(3) 0.0879(3) 0.1391(12) Uani 0.6667 1 d D . P F 1
C4S C 0.6107(5) 0.5944(6) 0.1591(5) 0.098(3) Uani 1 1 d D . . . .
H4SC H 0.6364 0.6219 0.1981 0.117 Uiso 0.5 1 calc R . P F 2
H4SD H 0.5864 0.6390 0.1298 0.117 Uiso 0.5 1 calc R . P F 2
H4SA H 0.6580 0.5660 0.1649 0.117 Uiso 0.5 1 calc R . P F 1
H4SB H 0.6182 0.6411 0.1886 0.117 Uiso 0.5 1 calc R . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.906(4) . ?
Fe1 N2 1.901(4) . ?
Fe1 N3 1.916(4) . ?
Fe1 N4 1.900(4) . ?
Fe1 N5 1.897(4) . ?
Fe1 N6 1.914(4) . ?
Fe2 N7 1.914(4) . ?
Fe2 N8 1.915(4) . ?
Fe2 N9 1.903(4) . ?
Fe2 N10 1.907(4) . ?
Fe2 N11 1.910(4) . ?
Fe2 N12 1.913(5) . ?
O1 N1 1.371(5) . ?
O1 B1 1.502(6) . ?
O2 N2 1.372(5) . ?
O2 B2 1.494(6) . ?
O3 N3 1.386(5) . ?
O3 B1 1.496(6) . ?
O4 N4 1.378(5) . ?
O4 B2 1.486(7) . ?
O5 N5 1.374(5) . ?
O5 B1 1.481(7) . ?
O6 N6 1.373(5) . ?
O6 B2 1.496(7) . ?
O7 N7 1.368(5) . ?
O7 B3 1.502(6) . ?
O8 N8 1.372(5) . ?
O8 B4 1.473(8) . ?
O9 N9 1.374(5) . ?
O9 B3 1.495(6) . ?
O10 N10 1.375(5) . ?
O10 B4 1.505(7) . ?
O11 N11 1.374(5) . ?
O11 B3 1.501(8) . ?
O12 N12 1.373(5) . ?
O12 B4 1.507(7) . ?
N1 C1 1.316(6) . ?
N2 C2 1.313(6) . ?
N3 C7 1.302(6) . ?
N4 C8 1.304(7) . ?
N5 C13 1.297(7) . ?
N6 C14 1.302(6) . ?
N7 C30 1.309(7) . ?
N8 C31 1.306(7) . ?
N9 C36 1.309(6) . ?
N10 C37 1.315(7) . ?
N11 C42 1.301(7) . ?
N12 C43 1.295(7) . ?
N13 C19 1.339(8) . ?
N13 C23 1.335(9) . ?
N14 C47 1.339(8) . ?
N14 C51 1.349(10) . ?
C1 C2 1.431(7) . ?
C1 C6 1.494(7) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA H1AC 0.9900 . ?
C1AA H1AD 0.9900 . ?
C1AA C42 1.497(8) . ?
C1AA C46 1.594(14) . ?
C1AA C46A 1.506(14) . ?
C2 C3 1.502(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.536(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.432(7) . ?
C7 C12 1.492(7) . ?
C8 C9 1.477(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.441(7) . ?
C13 C18 1.504(7) . ?
C14 C15 1.477(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.528(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 C21 1.390(8) . ?
C20 B1 1.593(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 C29 1.405(7) . ?
C24 B2 1.589(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(7) . ?
C26 C27 1.386(7) . ?
C26 B3 1.581(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.433(7) . ?
C30 C35 1.485(8) . ?
C31 C32 1.487(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.506(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.457(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.545(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.425(8) . ?
C36 C41 1.497(7) . ?
C37 C38 1.491(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.499(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.454(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.437(7) . ?
C43 C44 1.496(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.555(14) . ?
C44 C45A 1.583(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(9) . ?
C48 C49 1.397(8) . ?
C48 B4 1.590(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.371(11) . ?
C51 H51 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.540(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.569(18) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
Cl3 C2S 1.706(8) . ?
Cl4 C2S 1.713(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl5 C3S 1.746(11) . ?
Cl6 C3S 1.731(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl1 C1S 1.753(9) . ?
Cl2 C1S 1.743(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl7 C4S 1.785(10) . ?
Cl8 C4S 1.643(9) . ?
Cl9 C4S 1.700(10) . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 85.97(18) . . ?
N1 Fe1 N6 149.91(18) . . ?
N2 Fe1 N1 78.62(18) . . ?
N2 Fe1 N3 149.05(19) . . ?
N2 Fe1 N6 85.95(18) . . ?
N4 Fe1 N1 118.21(18) . . ?
N4 Fe1 N2 86.05(18) . . ?
N4 Fe1 N3 77.79(17) . . ?
N4 Fe1 N6 85.89(18) . . ?
N5 Fe1 N1 86.45(18) . . ?
N5 Fe1 N2 119.30(19) . . ?
N5 Fe1 N3 85.90(18) . . ?
N5 Fe1 N4 148.83(18) . . ?
N5 Fe1 N6 78.78(18) . . ?
N6 Fe1 N3 118.51(18) . . ?
N7 Fe2 N8 78.13(18) . . ?
N9 Fe2 N7 86.00(19) . . ?
N9 Fe2 N8 118.16(19) . . ?
N9 Fe2 N10 78.79(18) . . ?
N9 Fe2 N11 86.70(18) . . ?
N9 Fe2 N12 150.15(19) . . ?
N10 Fe2 N7 149.9(2) . . ?
N10 Fe2 N8 86.35(18) . . ?
N10 Fe2 N11 118.83(19) . . ?
N10 Fe2 N12 86.09(19) . . ?
N11 Fe2 N7 85.62(19) . . ?
N11 Fe2 N8 148.74(18) . . ?
N11 Fe2 N12 78.23(19) . . ?
N12 Fe2 N7 117.89(19) . . ?
N12 Fe2 N8 85.98(19) . . ?
N1 O1 B1 111.7(4) . . ?
N2 O2 B2 111.9(4) . . ?
N3 O3 B1 111.3(4) . . ?
N4 O4 B2 112.4(4) . . ?
N5 O5 B1 111.8(4) . . ?
N6 O6 B2 112.2(4) . . ?
N7 O7 B3 112.3(4) . . ?
N8 O8 B4 112.1(4) . . ?
N9 O9 B3 111.9(4) . . ?
N10 O10 B4 111.3(4) . . ?
N11 O11 B3 111.8(4) . . ?
N12 O12 B4 112.1(4) . . ?
O1 N1 Fe1 124.0(3) . . ?
C1 N1 Fe1 118.6(4) . . ?
C1 N1 O1 116.7(4) . . ?
O2 N2 Fe1 124.1(3) . . ?
C2 N2 Fe1 118.7(4) . . ?
C2 N2 O2 116.0(4) . . ?
O3 N3 Fe1 123.6(3) . . ?
C7 N3 Fe1 118.8(3) . . ?
C7 N3 O3 116.4(4) . . ?
O4 N4 Fe1 123.6(3) . . ?
C8 N4 Fe1 119.7(3) . . ?
C8 N4 O4 115.9(4) . . ?
O5 N5 Fe1 124.2(3) . . ?
C13 N5 Fe1 118.4(3) . . ?
C13 N5 O5 116.3(4) . . ?
O6 N6 Fe1 123.7(3) . . ?
C14 N6 Fe1 118.4(4) . . ?
C14 N6 O6 116.9(4) . . ?
O7 N7 Fe2 123.5(3) . . ?
C30 N7 Fe2 118.9(3) . . ?
C30 N7 O7 117.1(4) . . ?
O8 N8 Fe2 123.4(3) . . ?
C31 N8 Fe2 118.8(3) . . ?
C31 N8 O8 116.7(4) . . ?
O9 N9 Fe2 124.0(3) . . ?
C36 N9 Fe2 118.3(4) . . ?
C36 N9 O9 116.8(4) . . ?
O10 N10 Fe2 124.0(3) . . ?
C37 N10 Fe2 118.2(4) . . ?
C37 N10 O10 116.6(4) . . ?
O11 N11 Fe2 123.7(3) . . ?
C42 N11 Fe2 118.5(4) . . ?
C42 N11 O11 117.1(4) . . ?
O12 N12 Fe2 123.3(3) . . ?
C43 N12 Fe2 118.9(4) . . ?
C43 N12 O12 116.9(5) . . ?
C23 N13 C19 116.8(5) . . ?
C47 N14 C51 114.8(6) . . ?
N1 C1 C2 111.8(4) . . ?
N1 C1 C6 125.6(5) . . ?
C2 C1 C6 122.6(4) . . ?
H1AA C1AA H1AB 108.3 . . ?
H1AC C1AA H1AD 108.1 . . ?
C42 C1AA H1AA 109.9 . . ?
C42 C1AA H1AB 109.9 . . ?
C42 C1AA H1AC 109.5 . . ?
C42 C1AA H1AD 109.5 . . ?
C42 C1AA C46 108.8(6) . . ?
C42 C1AA C46A 110.6(7) . . ?
C46 C1AA H1AA 109.9 . . ?
C46 C1AA H1AB 109.9 . . ?
C46A C1AA H1AC 109.5 . . ?
C46A C1AA H1AD 109.5 . . ?
N2 C2 C1 111.8(4) . . ?
N2 C2 C3 125.0(5) . . ?
C1 C2 C3 123.1(4) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.1(5) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.2(5) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.3(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C6 C5 111.1(5) . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C8 111.9(5) . . ?
N3 C7 C12 125.3(5) . . ?
C8 C7 C12 122.8(4) . . ?
N4 C8 C7 111.2(4) . . ?
N4 C8 C9 125.8(5) . . ?
C7 C8 C9 123.0(5) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.2(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.9(4) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.1(5) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 C11 110.2(4) . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N5 C13 C14 112.6(4) . . ?
N5 C13 C18 125.1(5) . . ?
C14 C13 C18 122.3(5) . . ?
N6 C14 C13 111.2(5) . . ?
N6 C14 C15 125.8(5) . . ?
C13 C14 C15 123.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.6(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.3(5) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.1(5) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 C17 110.0(5) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N13 C19 H19 117.3 . . ?
N13 C19 C20 125.4(6) . . ?
C20 C19 H19 117.3 . . ?
C19 C20 C21 115.7(5) . . ?
C19 C20 B1 122.9(5) . . ?
C21 C20 B1 121.3(5) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
N13 C23 C22 123.4(6) . . ?
N13 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 C24 C29 117.2(5) . . ?
C25 C24 B2 121.1(5) . . ?
C29 C24 B2 121.2(5) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(5) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 B3 119.1(4) . . ?
C27 C26 C25 117.1(5) . . ?
C27 C26 B3 123.8(5) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.3(5) . . ?
C28 C29 H29 119.4 . . ?
N7 C30 C31 111.8(5) . . ?
N7 C30 C35 125.2(5) . . ?
C31 C30 C35 122.9(5) . . ?
N8 C31 C30 112.1(4) . . ?
N8 C31 C32 125.1(5) . . ?
C30 C31 C32 122.8(5) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.2(5) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.7(6) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.7(6) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C30 C35 C34 109.5(5) . . ?
C30 C35 H35A 109.8 . . ?
C30 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N9 C36 C37 112.5(4) . . ?
N9 C36 C41 124.8(5) . . ?
C37 C36 C41 122.7(5) . . ?
N10 C37 C36 111.8(4) . . ?
N10 C37 C38 125.1(5) . . ?
C36 C37 C38 123.1(5) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.2(5) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 C38 116.6(6) . . ?
C40 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C39 C40 C41 115.7(6) . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C36 C41 C40 110.2(5) . . ?
C36 C41 H41A 109.6 . . ?
C36 C41 H41B 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N11 C42 C1AA 125.3(5) . . ?
N11 C42 C43 112.1(5) . . ?
C43 C42 C1AA 122.6(5) . . ?
N12 C43 C42 111.8(5) . . ?
N12 C43 C44 125.0(5) . . ?
C42 C43 C44 123.2(5) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 H44C 110.1 . . ?
C43 C44 H44D 110.1 . . ?
C43 C44 C45 112.0(7) . . ?
C43 C44 C45A 108.2(7) . . ?
H44A C44 H44B 107.9 . . ?
H44C C44 H44D 108.4 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C45A C44 H44C 110.1 . . ?
C45A C44 H44D 110.1 . . ?
N14 C47 H47 116.6 . . ?
N14 C47 C48 126.8(7) . . ?
C48 C47 H47 116.6 . . ?
C47 C48 C49 115.5(6) . . ?
C47 C48 B4 122.0(5) . . ?
C49 C48 B4 122.4(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(7) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.8 . . ?
C51 C50 C49 118.4(7) . . ?
C51 C50 H50 120.8 . . ?
N14 C51 C50 124.4(6) . . ?
N14 C51 H51 117.8 . . ?
C50 C51 H51 117.8 . . ?
O1 B1 C20 109.5(4) . . ?
O3 B1 O1 110.1(4) . . ?
O3 B1 C20 107.1(4) . . ?
O5 B1 O1 110.8(4) . . ?
O5 B1 O3 110.6(4) . . ?
O5 B1 C20 108.6(4) . . ?
O2 B2 O6 109.0(4) . . ?
O2 B2 C24 108.2(4) . . ?
O4 B2 O2 110.3(4) . . ?
O4 B2 O6 110.6(4) . . ?
O4 B2 C24 106.4(4) . . ?
O6 B2 C24 112.2(4) . . ?
O7 B3 C26 108.5(4) . . ?
O9 B3 O7 110.2(4) . . ?
O9 B3 O11 110.2(4) . . ?
O9 B3 C26 109.5(4) . . ?
O11 B3 O7 109.7(4) . . ?
O11 B3 C26 108.7(4) . . ?
O8 B4 O10 111.1(5) . . ?
O8 B4 O12 110.9(4) . . ?
O8 B4 C48 109.5(5) . . ?
O10 B4 O12 109.0(4) . . ?
O10 B4 C48 108.6(4) . . ?
O12 B4 C48 107.6(5) . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 C44 104.0(10) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C1AA C46 H46A 108.4 . . ?
C1AA C46 H46B 108.4 . . ?
C45 C46 C1AA 115.4(10) . . ?
C45 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C44 C45A H45C 108.3 . . ?
C44 C45A H45D 108.3 . . ?
H45C C45A H45D 107.4 . . ?
C46A C45A C44 115.9(10) . . ?
C46A C45A H45C 108.3 . . ?
C46A C45A H45D 108.3 . . ?
C1AA C46A C45A 103.9(10) . . ?
C1AA C46A H46C 111.0 . . ?
C1AA C46A H46D 111.0 . . ?
C45A C46A H46C 111.0 . . ?
C45A C46A H46D 111.0 . . ?
H46C C46A H46D 109.0 . . ?
Cl3 C2S Cl4 115.8(5) . . ?
Cl3 C2S H2SA 108.3 . . ?
Cl3 C2S H2SB 108.3 . . ?
Cl4 C2S H2SA 108.3 . . ?
Cl4 C2S H2SB 108.3 . . ?
H2SA C2S H2SB 107.4 . . ?
Cl5 C3S H3SA 109.0 . . ?
Cl5 C3S H3SB 109.0 . . ?
Cl6 C3S Cl5 112.7(6) . . ?
Cl6 C3S H3SA 109.0 . . ?
Cl6 C3S H3SB 109.0 . . ?
H3SA C3S H3SB 107.8 . . ?
Cl1 C1S H1SA 109.1 . . ?
Cl1 C1S H1SB 109.1 . . ?
Cl2 C1S Cl1 112.3(4) . . ?
Cl2 C1S H1SA 109.1 . . ?
Cl2 C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl7 C4S H4SC 110.2 . . ?
Cl7 C4S H4SD 110.2 . . ?
Cl8 C4S Cl7 107.6(6) . . ?
Cl8 C4S Cl9 105.2(6) . . ?
Cl8 C4S H4SC 110.2 . . ?
Cl8 C4S H4SD 110.2 . . ?
Cl8 C4S H4SA 110.7 . . ?
Cl8 C4S H4SB 110.7 . . ?
Cl9 C4S H4SA 110.7 . . ?
Cl9 C4S H4SB 110.7 . . ?
H4SC C4S H4SD 108.5 . . ?
H4SA C4S H4SB 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -4.3(6) . . . . ?
Fe1 N1 C1 C6 178.0(4) . . . . ?
Fe1 N2 C2 C1 -7.4(6) . . . . ?
Fe1 N2 C2 C3 171.3(4) . . . . ?
Fe1 N3 C7 C8 -7.9(6) . . . . ?
Fe1 N3 C7 C12 169.8(4) . . . . ?
Fe1 N4 C8 C7 -7.3(6) . . . . ?
Fe1 N4 C8 C9 173.2(4) . . . . ?
Fe1 N5 C13 C14 -7.3(6) . . . . ?
Fe1 N5 C13 C18 170.8(4) . . . . ?
Fe1 N6 C14 C13 -7.1(6) . . . . ?
Fe1 N6 C14 C15 173.3(4) . . . . ?
Fe2 N7 C30 C31 2.3(6) . . . . ?
Fe2 N7 C30 C35 -179.6(4) . . . . ?
Fe2 N8 C31 C30 5.6(6) . . . . ?
Fe2 N8 C31 C32 -173.7(4) . . . . ?
Fe2 N9 C36 C37 4.5(6) . . . . ?
Fe2 N9 C36 C41 -175.2(4) . . . . ?
Fe2 N10 C37 C36 6.5(6) . . . . ?
Fe2 N10 C37 C38 -173.8(4) . . . . ?
Fe2 N11 C42 C1AA -174.1(5) . . . . ?
Fe2 N11 C42 C43 5.4(6) . . . . ?
Fe2 N12 C43 C42 6.2(7) . . . . ?
Fe2 N12 C43 C44 -173.6(5) . . . . ?
O1 N1 C1 C2 -174.6(4) . . . . ?
O1 N1 C1 C6 7.6(7) . . . . ?
O2 N2 C2 C1 -175.4(4) . . . . ?
O2 N2 C2 C3 3.3(8) . . . . ?
O3 N3 C7 C8 -175.7(4) . . . . ?
O3 N3 C7 C12 2.0(7) . . . . ?
O4 N4 C8 C7 -177.0(4) . . . . ?
O4 N4 C8 C9 3.5(7) . . . . ?
O5 N5 C13 C14 -175.8(4) . . . . ?
O5 N5 C13 C18 2.4(7) . . . . ?
O6 N6 C14 C13 -175.9(4) . . . . ?
O6 N6 C14 C15 4.5(7) . . . . ?
O7 N7 C30 C31 174.1(4) . . . . ?
O7 N7 C30 C35 -7.9(8) . . . . ?
O8 N8 C31 C30 174.2(4) . . . . ?
O8 N8 C31 C32 -5.0(8) . . . . ?
O9 N9 C36 C37 174.3(4) . . . . ?
O9 N9 C36 C41 -5.3(8) . . . . ?
O10 N10 C37 C36 174.2(4) . . . . ?
O10 N10 C37 C38 -6.0(8) . . . . ?
O11 N11 C42 C1AA -3.3(8) . . . . ?
O11 N11 C42 C43 176.2(4) . . . . ?
O12 N12 C43 C42 175.4(4) . . . . ?
O12 N12 C43 C44 -4.4(9) . . . . ?
N1 Fe1 N4 O4 -109.8(4) . . . . ?
N1 Fe1 N4 C8 81.2(4) . . . . ?
N1 Fe1 N5 O5 -35.9(4) . . . . ?
N1 Fe1 N5 C13 156.6(4) . . . . ?
N1 O1 B1 O3 68.2(5) . . . . ?
N1 O1 B1 O5 -54.4(5) . . . . ?
N1 O1 B1 C20 -174.3(4) . . . . ?
N1 C1 C2 N2 7.2(7) . . . . ?
N1 C1 C2 C3 -171.5(5) . . . . ?
N1 C1 C6 C5 -173.3(5) . . . . ?
N2 Fe1 N4 O4 -35.0(4) . . . . ?
N2 Fe1 N4 C8 156.1(4) . . . . ?
N2 Fe1 N5 O5 -110.8(4) . . . . ?
N2 Fe1 N5 C13 81.7(4) . . . . ?
N2 O2 B2 O4 -52.4(5) . . . . ?
N2 O2 B2 O6 69.2(5) . . . . ?
N2 O2 B2 C24 -168.5(4) . . . . ?
N2 C2 C3 C4 -165.9(5) . . . . ?
N3 Fe1 N4 O4 171.6(4) . . . . ?
N3 Fe1 N4 C8 2.6(4) . . . . ?
N3 Fe1 N5 O5 50.3(4) . . . . ?
N3 Fe1 N5 C13 -117.2(4) . . . . ?
N3 O3 B1 O1 -55.3(5) . . . . ?
N3 O3 B1 O5 67.5(5) . . . . ?
N3 O3 B1 C20 -174.3(4) . . . . ?
N3 C7 C8 N4 9.3(6) . . . . ?
N3 C7 C8 C9 -171.1(5) . . . . ?
N3 C7 C12 C11 -169.0(5) . . . . ?
N4 Fe1 N5 O5 108.4(4) . . . . ?
N4 Fe1 N5 C13 -59.1(6) . . . . ?
N4 O4 B2 O2 67.8(5) . . . . ?
N4 O4 B2 O6 -52.9(5) . . . . ?
N4 O4 B2 C24 -175.0(4) . . . . ?
N4 C8 C9 C10 -172.6(5) . . . . ?
N5 Fe1 N4 O4 111.5(4) . . . . ?
N5 Fe1 N4 C8 -57.4(6) . . . . ?
N5 O5 B1 O1 67.2(5) . . . . ?
N5 O5 B1 O3 -55.2(5) . . . . ?
N5 O5 B1 C20 -172.5(4) . . . . ?
N5 C13 C14 N6 9.0(6) . . . . ?
N5 C13 C14 C15 -171.4(5) . . . . ?
N5 C13 C18 C17 -168.6(5) . . . . ?
N6 Fe1 N4 O4 51.2(4) . . . . ?
N6 Fe1 N4 C8 -117.7(4) . . . . ?
N6 Fe1 N5 O5 170.4(4) . . . . ?
N6 Fe1 N5 C13 2.9(4) . . . . ?
N6 O6 B2 O2 -54.8(5) . . . . ?
N6 O6 B2 O4 66.7(5) . . . . ?
N6 O6 B2 C24 -174.6(4) . . . . ?
N6 C14 C15 C16 -171.9(5) . . . . ?
N7 O7 B3 O9 53.2(6) . . . . ?
N7 O7 B3 O11 -68.3(5) . . . . ?
N7 O7 B3 C26 173.1(4) . . . . ?
N7 C30 C31 N8 -4.9(7) . . . . ?
N7 C30 C31 C32 174.3(5) . . . . ?
N7 C30 C35 C34 -159.7(6) . . . . ?
N8 O8 B4 O10 -68.6(5) . . . . ?
N8 O8 B4 O12 52.8(5) . . . . ?
N8 O8 B4 C48 171.4(4) . . . . ?
N8 C31 C32 C33 -167.0(6) . . . . ?
N9 O9 B3 O7 -67.3(6) . . . . ?
N9 O9 B3 O11 53.9(5) . . . . ?
N9 O9 B3 C26 173.4(4) . . . . ?
N9 C36 C37 N10 -6.8(7) . . . . ?
N9 C36 C37 C38 173.4(5) . . . . ?
N9 C36 C41 C40 -161.9(6) . . . . ?
N10 O10 B4 O8 53.3(6) . . . . ?
N10 O10 B4 O12 -69.3(6) . . . . ?
N10 O10 B4 C48 173.8(4) . . . . ?
N10 C37 C38 C39 -164.5(6) . . . . ?
N11 O11 B3 O7 52.8(5) . . . . ?
N11 O11 B3 O9 -68.7(5) . . . . ?
N11 O11 B3 C26 171.3(4) . . . . ?
N11 C42 C43 N12 -7.2(7) . . . . ?
N11 C42 C43 C44 172.5(6) . . . . ?
N12 O12 B4 O8 -67.6(5) . . . . ?
N12 O12 B4 O10 55.0(6) . . . . ?
N12 O12 B4 C48 172.6(4) . . . . ?
N12 C43 C44 C45 159.8(8) . . . . ?
N12 C43 C44 C45A -177.8(7) . . . . ?
N13 C19 C20 C21 -0.8(9) . . . . ?
N13 C19 C20 B1 176.1(6) . . . . ?
N14 C47 C48 C49 2.4(10) . . . . ?
N14 C47 C48 B4 -179.6(6) . . . . ?
C1 C2 C3 C4 12.6(8) . . . . ?
C1AA C42 C43 N12 172.3(5) . . . . ?
C1AA C42 C43 C44 -7.9(9) . . . . ?
C2 C1 C6 C5 9.2(7) . . . . ?
C2 C3 C4 C5 -46.5(7) . . . . ?
C3 C4 C5 C6 64.9(7) . . . . ?
C4 C5 C6 C1 -43.7(7) . . . . ?
C6 C1 C2 N2 -174.9(5) . . . . ?
C6 C1 C2 C3 6.3(8) . . . . ?
C7 C8 C9 C10 7.9(7) . . . . ?
C8 C7 C12 C11 8.4(7) . . . . ?
C8 C9 C10 C11 -44.8(6) . . . . ?
C9 C10 C11 C12 66.0(6) . . . . ?
C10 C11 C12 C7 -45.3(6) . . . . ?
C12 C7 C8 N4 -168.4(5) . . . . ?
C12 C7 C8 C9 11.1(8) . . . . ?
C13 C14 C15 C16 8.6(8) . . . . ?
C14 C13 C18 C17 9.4(8) . . . . ?
C14 C15 C16 C17 -45.8(7) . . . . ?
C15 C16 C17 C18 68.0(7) . . . . ?
C16 C17 C18 C13 -47.1(7) . . . . ?
C18 C13 C14 N6 -169.2(5) . . . . ?
C18 C13 C14 C15 10.4(8) . . . . ?
C19 N13 C23 C22 1.4(10) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C19 C20 B1 O1 112.5(6) . . . . ?
C19 C20 B1 O3 -128.1(5) . . . . ?
C19 C20 B1 O5 -8.6(7) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C20 B1 O1 -70.8(6) . . . . ?
C21 C20 B1 O3 48.6(6) . . . . ?
C21 C20 B1 O5 168.1(4) . . . . ?
C21 C22 C23 N13 -0.9(9) . . . . ?
C23 N13 C19 C20 -0.6(10) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C24 C25 C26 B3 -178.4(5) . . . . ?
C25 C24 C29 C28 0.4(8) . . . . ?
C25 C24 B2 O2 -6.2(7) . . . . ?
C25 C24 B2 O4 -124.7(5) . . . . ?
C25 C24 B2 O6 114.1(5) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C25 C26 B3 O7 32.2(7) . . . . ?
C25 C26 B3 O9 152.5(5) . . . . ?
C25 C26 B3 O11 -87.0(6) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C26 B3 O7 -146.8(5) . . . . ?
C27 C26 B3 O9 -26.6(8) . . . . ?
C27 C26 B3 O11 93.9(6) . . . . ?
C27 C28 C29 C24 -0.3(9) . . . . ?
C29 C24 C25 C26 -0.6(8) . . . . ?
C29 C24 B2 O2 165.5(5) . . . . ?
C29 C24 B2 O4 47.0(6) . . . . ?
C29 C24 B2 O6 -74.1(7) . . . . ?
C30 C31 C32 C33 13.9(8) . . . . ?
C31 C30 C35 C34 18.2(8) . . . . ?
C31 C32 C33 C34 -41.6(9) . . . . ?
C32 C33 C34 C35 60.1(10) . . . . ?
C33 C34 C35 C30 -45.3(9) . . . . ?
C35 C30 C31 N8 177.0(5) . . . . ?
C35 C30 C31 C32 -3.8(8) . . . . ?
C36 C37 C38 C39 15.2(9) . . . . ?
C37 C36 C41 C40 18.5(8) . . . . ?
C37 C38 C39 C40 -38.5(9) . . . . ?
C38 C39 C40 C41 54.5(10) . . . . ?
C39 C40 C41 C36 -41.3(9) . . . . ?
C41 C36 C37 N10 172.8(5) . . . . ?
C41 C36 C37 C38 -6.9(9) . . . . ?
C42 C1AA C46 C45 41.4(12) . . . . ?
C42 C1AA C46A C45A 57.7(11) . . . . ?
C42 C43 C44 C45 -19.9(10) . . . . ?
C42 C43 C44 C45A 2.5(10) . . . . ?
C43 C44 C45 C46 53.1(11) . . . . ?
C43 C44 C45A C46A 35.7(12) . . . . ?
C44 C45 C46 C1AA -67.1(12) . . . . ?
C44 C45A C46A C1AA -67.2(12) . . . . ?
C47 N14 C51 C50 0.3(10) . . . . ?
C47 C48 C49 C50 -1.4(9) . . . . ?
C47 C48 B4 O8 158.5(5) . . . . ?
C47 C48 B4 O10 37.1(7) . . . . ?
C47 C48 B4 O12 -80.8(6) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C49 C48 B4 O8 -23.7(7) . . . . ?
C49 C48 B4 O10 -145.1(6) . . . . ?
C49 C48 B4 O12 97.0(7) . . . . ?
C49 C50 C51 N14 0.6(11) . . . . ?
C51 N14 C47 C48 -1.9(10) . . . . ?
B1 O1 N1 Fe1 -11.4(5) . . . . ?
B1 O1 N1 C1 158.4(4) . . . . ?
B1 O3 N3 Fe1 -11.3(5) . . . . ?
B1 O3 N3 C7 155.9(4) . . . . ?
B1 O5 N5 Fe1 -11.8(5) . . . . ?
B1 O5 N5 C13 155.9(4) . . . . ?
B1 C20 C21 C22 -175.6(5) . . . . ?
B2 O2 N2 Fe1 -14.3(6) . . . . ?
B2 O2 N2 C2 153.0(5) . . . . ?
B2 O4 N4 Fe1 -13.7(5) . . . . ?
B2 O4 N4 C8 155.6(4) . . . . ?
B2 O6 N6 Fe1 -11.7(5) . . . . ?
B2 O6 N6 C14 156.5(4) . . . . ?
B2 C24 C25 C26 171.4(5) . . . . ?
B2 C24 C29 C28 -171.7(5) . . . . ?
B3 O7 N7 Fe2 13.3(6) . . . . ?
B3 O7 N7 C30 -158.1(5) . . . . ?
B3 O9 N9 Fe2 12.4(6) . . . . ?
B3 O9 N9 C36 -156.8(5) . . . . ?
B3 O11 N11 Fe2 14.6(5) . . . . ?
B3 O11 N11 C42 -155.7(5) . . . . ?
B3 C26 C27 C28 178.4(6) . . . . ?
B4 O8 N8 Fe2 14.1(5) . . . . ?
B4 O8 N8 C31 -154.0(5) . . . . ?
B4 O10 N10 Fe2 13.9(6) . . . . ?
B4 O10 N10 C37 -153.1(5) . . . . ?
B4 O12 N12 Fe2 12.2(5) . . . . ?
B4 O12 N12 C43 -156.5(5) . . . . ?
B4 C48 C49 C50 -179.3(6) . . . . ?
C45 C44 C45A C46A 140(3) . . . . ?
C46 C1AA C42 N11 177.4(7) . . . . ?
C46 C1AA C42 C43 -2.1(10) . . . . ?
C46 C1AA C46A C45A -31.6(18) . . . . ?
C45A C44 C45 C46 -30.6(19) . . . . ?
C46A C1AA C42 N11 153.9(7) . . . . ?
C46A C1AA C42 C43 -25.5(10) . . . . ?
C46A C1AA C46 C45 140(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1511091'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 B4 Fe2 N14 O12, 3(C H2 Cl2)'
_chemical_formula_sum            'C43 H54 B4 Cl6 Fe2 N14 O12'
_chemical_formula_weight         1326.64
_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'
B B 0.0090 0.0039 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   8.4174(8)
_cell_length_b                   19.6607(14)
_cell_length_c                   20.1792(15)
_cell_angle_alpha                60.961(8)
_cell_angle_beta                 79.048(8)
_cell_angle_gamma                87.787(7)
_cell_volume                     2860.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.0(2)
_cell_measurement_reflns_used    3954
_cell_measurement_theta_min      4.3810
_cell_measurement_theta_max      75.2830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.241
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.481
_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_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.084
_diffrn_reflns_theta_min         4.426
_diffrn_ambient_temperature      140.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8126
_reflns_number_total             11426
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 -6 0.1758
-1 7 -7 0.0579
5 5 4 0.1203
0 -7 7 0.0269
0 -2 -12 0.0357
0 2 12 0.0702
0 11 0 0.0633
0 -11 0 0.0335
-3 -10 -5 0.1029
-1 11 0 0.0639
-3 0 7 0.1271
-1 12 9 0.0799
0 -12 -9 0.0186
1 -12 -8 0.0167
-2 -11 -10 0.0606
-3 11 6 0.1182
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
-5.1818 -1.9629 -6.4041 -0.0081 0.0045 1.0000
-0.5588 6.5184 -6.5833 -0.7625 0.5839 0.2786
5.1567 4.6558 4.0069 -0.2978 0.2298 -0.9265
0.4898 -6.5705 6.5207 0.7654 -0.5861 -0.2659
-0.3017 -1.9870 -12.1795 -0.9323 -0.0744 0.3539
0.0342 1.9148 12.0577 0.9485 0.0756 -0.3075
-0.0094 10.9827 -0.0187 -0.4257 0.8897 0.0352
0.0094 -10.9827 0.0187 0.4257 -0.8897 -0.0352
-2.9960 -9.9946 -4.9913 0.2285 -0.7065 0.5842
-1.0102 10.9826 -0.0199 -0.3368 0.9132 0.1980
-2.9998 0.0138 7.0031 0.8619 0.0259 0.3090
-1.0076 11.9991 8.9870 0.3897 0.9367 -0.0293
0.0067 -11.9992 -8.9882 -0.3009 -0.9132 0.1920
1.0080 -11.9971 -7.9860 -0.3047 -0.9431 0.0037
-1.9962 -11.0030 -9.9932 -0.2468 -0.7790 0.5463
-3.0096 10.9945 5.9835 0.3511 0.9220 0.3698

_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11426
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+8.1421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6A-C3S = Cl6B-C3S
 1.75 with sigma of 0.02
 Cl6B-C3S
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5) \\sim Ueq, Uanis(C3S) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: H3SA(0.5) H3SB(0.5) H3SC(0.5) H3SD(0.5) Cl6A(0.5) Cl6B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C3S(H3SC,H3SD), C2S(H2SA,H2SB), C1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21),
 C22(H22), C35(H35), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.47720(10) 0.66276(5) 0.03595(4) 0.02689(18) Uani 1 1 d . . . . .
Fe2 Fe 0.75659(10) 0.83929(5) -0.54866(4) 0.02728(18) Uani 1 1 d . . . . .
O1 O 0.2348(5) 0.5356(2) 0.1363(2) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.6171(5) 0.7043(2) -0.12224(19) 0.0327(8) Uani 1 1 d . . . . .
O3 O 0.2738(5) 0.6257(2) 0.1843(2) 0.0347(8) Uani 1 1 d . . . . .
O4 O 0.5001(4) 0.8119(2) -0.1034(2) 0.0316(8) Uani 1 1 d . . . . .
O5 O 0.4793(4) 0.5329(2) 0.1882(2) 0.0328(8) Uani 1 1 d . . . . .
O6 O 0.7604(5) 0.7650(2) -0.0671(2) 0.0329(8) Uani 1 1 d . . . . .
O7 O 0.6532(4) 0.8118(2) -0.3922(2) 0.0315(8) Uani 1 1 d . . . . .
O8 O 0.6666(5) 0.7382(2) -0.6044(2) 0.0387(9) Uani 1 1 d . . . . .
O9 O 0.7722(4) 0.9441(2) -0.48592(19) 0.0310(8) Uani 1 1 d . . . . .
O10 O 0.6109(5) 0.8748(2) -0.6797(2) 0.0372(9) Uani 1 1 d . . . . .
O11 O 0.9476(4) 0.8359(2) -0.4416(2) 0.0300(7) Uani 1 1 d . . . . .
O12 O 0.8896(5) 0.8352(3) -0.6904(2) 0.0362(8) Uani 1 1 d . . . . .
N1 N 0.3227(5) 0.5808(3) 0.0624(2) 0.0302(9) Uani 1 1 d . . . . .
N2 N 0.5158(6) 0.6527(3) -0.0549(2) 0.0318(9) Uani 1 1 d . . . . .
N3 N 0.3331(6) 0.6826(3) 0.1093(3) 0.0325(9) Uani 1 1 d . . . . .
N4 N 0.4242(5) 0.7669(3) -0.0278(2) 0.0301(9) Uani 1 1 d . . . . .
N5 N 0.5705(5) 0.5897(3) 0.1203(2) 0.0308(9) Uani 1 1 d . . . . .
N6 N 0.6973(5) 0.7045(3) 0.0045(2) 0.0299(9) Uani 1 1 d . . . . .
N7 N 0.6375(5) 0.7888(3) -0.4452(2) 0.0299(9) Uani 1 1 d . . . . .
N8 N 0.6596(5) 0.7488(3) -0.5415(3) 0.0320(9) Uani 1 1 d . . . . .
N9 N 0.7365(5) 0.9349(3) -0.5449(2) 0.0292(9) Uani 1 1 d . . . . .
N10 N 0.6425(5) 0.8996(3) -0.6300(3) 0.0319(9) Uani 1 1 d . . . . .
N11 N 0.9476(5) 0.8298(3) -0.5070(2) 0.0301(9) Uani 1 1 d . . . . .
N12 N 0.9234(5) 0.8403(3) -0.6287(3) 0.0316(9) Uani 1 1 d . . . . .
N13 N 0.1717(9) 0.4299(4) 0.4179(3) 0.0635(18) Uani 1 1 d . . . . .
N14 N 0.7278(9) 0.8468(5) -0.8856(4) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.2102(7) 0.4877(3) 0.0319(4) 0.0409(13) Uani 1 1 d . . . . .
H1A H 0.2325 0.4418 0.0783 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.2305 0.4772 -0.0116 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.0966 0.4996 0.0412 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.3181(6) 0.5557(3) 0.0134(3) 0.0311(11) Uani 1 1 d . . . . .
C3 C 0.4261(7) 0.6019(3) -0.0583(3) 0.0310(11) Uani 1 1 d . . . . .
C4 C 0.4420(8) 0.5954(3) -0.1301(3) 0.0394(13) Uani 1 1 d . . . . .
H4A H 0.4800 0.6460 -0.1754 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.3362 0.5792 -0.1333 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.5200 0.5566 -0.1286 0.059 Uiso 1 1 calc GR . . . .
C4AA C 0.8440(7) 0.9034(3) -0.2239(3) 0.0357(12) Uani 1 1 d . . . . .
H4AA H 0.8573 0.9108 -0.1821 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1385(8) 0.7685(4) 0.1360(4) 0.0486(15) Uani 1 1 d . . . . .
H5A H 0.0828 0.7202 0.1795 0.073 Uiso 1 1 calc GR . . . .
H5B H 0.0600 0.8008 0.1056 0.073 Uiso 1 1 calc GR . . . .
H5C H 0.1896 0.7971 0.1557 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.2659(7) 0.7492(3) 0.0859(3) 0.0360(12) Uani 1 1 d . . . . .
C7 C 0.3276(7) 0.8011(3) 0.0047(3) 0.0341(11) Uani 1 1 d . . . . .
C8 C 0.2865(9) 0.8839(4) -0.0388(4) 0.0485(15) Uani 1 1 d . . . . .
H8A H 0.3628 0.9106 -0.0883 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.2937 0.9099 -0.0085 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.1759 0.8856 -0.0481 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.8009(8) 0.5514(4) 0.1867(3) 0.0464(15) Uani 1 1 d . . . . .
H9A H 0.7386 0.5514 0.2329 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.9117 0.5729 0.1761 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.8040 0.4979 0.1952 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.7234(7) 0.5996(3) 0.1202(3) 0.0347(11) Uani 1 1 d . . . . .
C11 C 0.8013(6) 0.6652(3) 0.0483(3) 0.0318(11) Uani 1 1 d . . . . .
C12 C 0.9788(7) 0.6879(4) 0.0233(4) 0.0494(16) Uani 1 1 d . . . . .
H12A H 0.9968 0.7417 0.0122 0.074 Uiso 1 1 calc GR . . . .
H12B H 1.0209 0.6840 -0.0234 0.074 Uiso 1 1 calc GR . . . .
H12C H 1.0351 0.6529 0.0645 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.2347(10) 0.4832(4) 0.3446(4) 0.0547(18) Uani 1 1 d . . . . .
H13 H 0.2997 0.5257 0.3371 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2129(7) 0.4814(3) 0.2792(3) 0.0363(12) Uani 1 1 d . . . . .
C15 C 0.1186(8) 0.4199(4) 0.2917(4) 0.0460(14) Uani 1 1 d . . . . .
H15 H 0.1001 0.4155 0.2489 0.055 Uiso 1 1 calc R . . . .
C16 C 0.0486(9) 0.3631(4) 0.3669(4) 0.0522(16) Uani 1 1 d . . . . .
H16 H -0.0170 0.3202 0.3757 0.063 Uiso 1 1 calc R . . . .
C17 C 0.0773(9) 0.3713(4) 0.4272(4) 0.0529(17) Uani 1 1 d . . . . .
H17 H 0.0280 0.3335 0.4782 0.064 Uiso 1 1 calc R . . . .
C18 C 0.7439(6) 0.8399(3) -0.2093(3) 0.0303(10) Uani 1 1 d . . . . .
C19 C 0.7327(7) 0.8301(3) -0.2726(3) 0.0320(11) Uani 1 1 d . . . . .
H19 H 0.6688 0.7866 -0.2636 0.038 Uiso 1 1 calc R . . . .
C20 C 0.8115(6) 0.8814(3) -0.3485(3) 0.0289(10) Uani 1 1 d . . . . .
C21 C 0.9085(7) 0.9441(3) -0.3596(3) 0.0337(11) Uani 1 1 d . . . . .
H21 H 0.9648 0.9796 -0.4101 0.040 Uiso 1 1 calc R . . . .
C22 C 0.9231(7) 0.9548(3) -0.2978(3) 0.0363(12) Uani 1 1 d . . . . .
H22 H 0.9881 0.9979 -0.3065 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4713(8) 0.6750(4) -0.3363(3) 0.0448(14) Uani 1 1 d . . . . .
H23A H 0.5015 0.6969 -0.3056 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.5049 0.6214 -0.3165 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.3536 0.6751 -0.3327 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.5539(7) 0.7233(3) -0.4190(3) 0.0358(12) Uani 1 1 d . . . . .
C25 C 0.5582(7) 0.7018(4) -0.4780(3) 0.0373(12) Uani 1 1 d . . . . .
C26 C 0.4568(8) 0.6369(4) -0.4707(4) 0.0507(16) Uani 1 1 d . . . . .
H26A H 0.3991 0.6569 -0.5138 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.3782 0.6149 -0.4217 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.5267 0.5962 -0.4717 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.6387(7) 1.0673(3) -0.5950(3) 0.0365(12) Uani 1 1 d . . . . .
H27A H 0.7421 1.0905 -0.5974 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.5631 1.0581 -0.5477 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.5929 1.1029 -0.6401 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.6663(6) 0.9917(3) -0.5948(3) 0.0304(10) Uani 1 1 d . . . . .
C29 C 0.6177(6) 0.9721(3) -0.6494(3) 0.0320(11) Uani 1 1 d . . . . .
C30 C 0.5496(8) 1.0261(4) -0.7183(3) 0.0426(13) Uani 1 1 d . . . . .
H30A H 0.5628 1.0057 -0.7546 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.6070 1.0776 -0.7436 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.4341 1.0306 -0.7022 0.064 Uiso 1 1 calc GR . . . .
C31 C 1.2451(7) 0.8419(4) -0.5290(3) 0.0409(13) Uani 1 1 d . . . . .
H31A H 1.2433 0.8040 -0.4747 0.061 Uiso 1 1 calc GR . . . .
H31B H 1.2619 0.8947 -0.5373 0.061 Uiso 1 1 calc GR . . . .
H31C H 1.3336 0.8319 -0.5618 0.061 Uiso 1 1 calc GR . . . .
C32 C 1.0883(6) 0.8346(3) -0.5493(3) 0.0316(11) Uani 1 1 d . . . . .
C33 C 1.0738(6) 0.8348(3) -0.6203(3) 0.0329(11) Uani 1 1 d . . . . .
C34 C 1.2105(7) 0.8316(4) -0.6767(3) 0.0426(14) Uani 1 1 d . . . . .
H34A H 1.1724 0.8058 -0.7024 0.064 Uiso 1 1 calc GR . . . .
H34B H 1.2961 0.8023 -0.6497 0.064 Uiso 1 1 calc GR . . . .
H34C H 1.2534 0.8847 -0.7154 0.064 Uiso 1 1 calc GR . . . .
C35 C 0.7488(10) 0.8512(5) -0.8231(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.8102 0.8956 -0.8323 0.076 Uiso 1 1 calc R . . . .
C36 C 0.6886(7) 0.7968(4) -0.7466(4) 0.0414(13) Uani 1 1 d . . . . .
C37 C 0.6021(10) 0.7325(5) -0.7349(4) 0.062(2) Uani 1 1 d . . . . .
H37 H 0.5587 0.6926 -0.6840 0.074 Uiso 1 1 calc R . . . .
C38 C 0.5788(13) 0.7266(5) -0.7990(5) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.5200 0.6825 -0.7918 0.091 Uiso 1 1 calc R . . . .
C39 C 0.6403(9) 0.7839(5) -0.8709(4) 0.0578(19) Uani 1 1 d . . . . .
H39 H 0.6204 0.7794 -0.9135 0.069 Uiso 1 1 calc R . . . .
B1 B 0.3018(8) 0.5459(4) 0.1957(3) 0.0323(12) Uani 1 1 d . . . . .
B2 B 0.6524(8) 0.7791(4) -0.1239(3) 0.0312(12) Uani 1 1 d . . . . .
B3 B 0.7968(7) 0.8677(4) -0.4183(3) 0.0304(12) Uani 1 1 d . . . . .
B4 B 0.7149(7) 0.8112(4) -0.6787(4) 0.0346(13) Uani 1 1 d . . . . .
Cl5 Cl 0.8247(7) 0.5510(3) -0.6297(3) 0.1750(19) Uani 1 1 d . U . . .
C3S C 0.9014(16) 0.5800(9) -0.5808(8) 0.148(6) Uani 1 1 d D U . . .
H3SA H 0.8906 0.5348 -0.5282 0.178 Uiso 0.5 1 calc R . P A 1
H3SB H 0.8295 0.6191 -0.5761 0.178 Uiso 0.5 1 calc R . P A 1
H3SC H 0.8157 0.5984 -0.5534 0.178 Uiso 0.5 1 calc R . P B 2
H3SD H 0.9524 0.5365 -0.5419 0.178 Uiso 0.5 1 calc R . P B 2
Cl6A Cl 1.1276(7) 0.6259(4) -0.6097(4) 0.0975(16) Uiso 0.5 1 d D . P C 1
Cl6B Cl 1.0336(9) 0.6490(4) -0.6381(4) 0.116(2) Uiso 0.5 1 d D . P C 2
Cl0A Cl 0.5941(3) 1.04688(16) -0.10640(13) 0.0823(7) Uani 1 1 d . . . . .
Cl6 Cl 0.9209(3) 0.9992(2) -0.1044(2) 0.1151(11) Uani 1 1 d . . . . .
C2S C 0.7151(10) 0.9675(6) -0.0668(5) 0.073(2) Uani 1 1 d . . . . .
H2SA H 0.6882 0.9271 -0.0794 0.088 Uiso 1 1 calc R . . . .
H2SB H 0.6934 0.9442 -0.0098 0.088 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2492(2) 0.77572(10) -0.18089(11) 0.0549(4) Uani 1 1 d . . . . .
Cl2 Cl 0.0619(3) 0.66537(16) -0.1963(2) 0.0998(9) Uani 1 1 d . . . . .
C1S C 0.0919(14) 0.7569(5) -0.2164(7) 0.104(4) Uani 1 1 d . . . . .
H1SA H -0.0099 0.7729 -0.1956 0.124 Uiso 1 1 calc R . . . .
H1SB H 0.1138 0.7904 -0.2733 0.124 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.907(5) . ?
Fe1 N2 1.905(4) . ?
Fe1 N3 1.913(5) . ?
Fe1 N4 1.908(4) . ?
Fe1 N5 1.904(4) . ?
Fe1 N6 1.916(4) . ?
Fe2 N7 1.901(4) . ?
Fe2 N8 1.916(5) . ?
Fe2 N9 1.918(4) . ?
Fe2 N10 1.909(4) . ?
Fe2 N11 1.915(4) . ?
Fe2 N12 1.920(5) . ?
O1 N1 1.379(6) . ?
O1 B1 1.515(7) . ?
O2 N2 1.375(6) . ?
O2 B2 1.495(7) . ?
O3 N3 1.380(6) . ?
O3 B1 1.488(7) . ?
O4 N4 1.372(5) . ?
O4 B2 1.491(7) . ?
O5 N5 1.377(6) . ?
O5 B1 1.498(7) . ?
O6 N6 1.369(5) . ?
O6 B2 1.512(6) . ?
O7 N7 1.376(5) . ?
O7 B3 1.499(7) . ?
O8 N8 1.373(6) . ?
O8 B4 1.483(8) . ?
O9 N9 1.375(5) . ?
O9 B3 1.502(7) . ?
O10 N10 1.379(6) . ?
O10 B4 1.492(8) . ?
O11 N11 1.382(5) . ?
O11 B3 1.491(7) . ?
O12 N12 1.380(5) . ?
O12 B4 1.501(7) . ?
N1 C2 1.308(7) . ?
N2 C3 1.310(7) . ?
N3 C6 1.304(8) . ?
N4 C7 1.313(7) . ?
N5 C10 1.308(7) . ?
N6 C11 1.313(7) . ?
N7 C24 1.303(7) . ?
N8 C25 1.311(7) . ?
N9 C28 1.301(7) . ?
N10 C29 1.301(8) . ?
N11 C32 1.299(7) . ?
N12 C33 1.302(7) . ?
N13 C13 1.344(9) . ?
N13 C17 1.341(10) . ?
N14 C35 1.351(9) . ?
N14 C39 1.338(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(7) . ?
C2 C3 1.426(8) . ?
C3 C4 1.496(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4AA H4AA 0.9500 . ?
C4AA C18 1.408(8) . ?
C4AA C22 1.379(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.498(8) . ?
C6 C7 1.446(8) . ?
C7 C8 1.493(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.475(7) . ?
C10 C11 1.444(8) . ?
C11 C12 1.494(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(8) . ?
C14 C15 1.362(9) . ?
C14 B1 1.590(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(7) . ?
C18 B2 1.599(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(7) . ?
C20 C21 1.405(8) . ?
C20 B3 1.583(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.496(8) . ?
C24 C25 1.440(8) . ?
C25 C26 1.493(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.494(8) . ?
C28 C29 1.457(7) . ?
C29 C30 1.488(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.485(7) . ?
C32 C33 1.459(7) . ?
C33 C34 1.480(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(10) . ?
C36 C37 1.377(10) . ?
C36 B4 1.583(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.347(12) . ?
C39 H39 0.9500 . ?
Cl5 C3S 1.591(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S Cl6A 1.995(12) . ?
C3S Cl6B 1.587(10) . ?
Cl0A C2S 1.757(10) . ?
Cl6 C2S 1.758(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl1 C1S 1.749(8) . ?
Cl2 C1S 1.660(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 86.11(19) . . ?
N1 Fe1 N4 117.38(19) . . ?
N1 Fe1 N6 150.23(19) . . ?
N2 Fe1 N1 77.7(2) . . ?
N2 Fe1 N3 149.8(2) . . ?
N2 Fe1 N4 86.62(19) . . ?
N2 Fe1 N6 86.13(19) . . ?
N3 Fe1 N6 118.35(19) . . ?
N4 Fe1 N3 78.41(19) . . ?
N4 Fe1 N6 85.93(19) . . ?
N5 Fe1 N1 87.14(19) . . ?
N5 Fe1 N2 117.21(19) . . ?
N5 Fe1 N3 86.79(19) . . ?
N5 Fe1 N4 149.93(19) . . ?
N5 Fe1 N6 78.24(19) . . ?
N7 Fe2 N8 77.90(19) . . ?
N7 Fe2 N9 87.18(19) . . ?
N7 Fe2 N10 118.39(19) . . ?
N7 Fe2 N11 87.52(18) . . ?
N7 Fe2 N12 150.8(2) . . ?
N8 Fe2 N9 150.36(19) . . ?
N8 Fe2 N12 87.33(19) . . ?
N9 Fe2 N12 116.09(19) . . ?
N10 Fe2 N8 87.0(2) . . ?
N10 Fe2 N9 77.76(19) . . ?
N10 Fe2 N11 147.62(19) . . ?
N10 Fe2 N12 85.30(19) . . ?
N11 Fe2 N8 119.2(2) . . ?
N11 Fe2 N9 85.07(19) . . ?
N11 Fe2 N12 77.87(18) . . ?
N1 O1 B1 112.1(4) . . ?
N2 O2 B2 112.4(4) . . ?
N3 O3 B1 112.1(4) . . ?
N4 O4 B2 112.6(4) . . ?
N5 O5 B1 112.9(4) . . ?
N6 O6 B2 111.1(4) . . ?
N7 O7 B3 113.1(4) . . ?
N8 O8 B4 112.5(4) . . ?
N9 O9 B3 112.0(4) . . ?
N10 O10 B4 112.5(4) . . ?
N11 O11 B3 112.8(4) . . ?
N12 O12 B4 112.4(4) . . ?
O1 N1 Fe1 123.2(3) . . ?
C2 N1 Fe1 119.5(4) . . ?
C2 N1 O1 116.1(4) . . ?
O2 N2 Fe1 122.8(3) . . ?
C3 N2 Fe1 119.4(4) . . ?
C3 N2 O2 117.0(4) . . ?
O3 N3 Fe1 123.3(3) . . ?
C6 N3 Fe1 119.5(4) . . ?
C6 N3 O3 116.3(5) . . ?
O4 N4 Fe1 123.1(3) . . ?
C7 N4 Fe1 118.4(4) . . ?
C7 N4 O4 117.7(4) . . ?
O5 N5 Fe1 122.8(3) . . ?
C10 N5 Fe1 119.8(4) . . ?
C10 N5 O5 116.5(4) . . ?
O6 N6 Fe1 123.9(3) . . ?
C11 N6 Fe1 118.4(4) . . ?
C11 N6 O6 116.6(4) . . ?
O7 N7 Fe2 122.9(3) . . ?
C24 N7 Fe2 119.7(4) . . ?
C24 N7 O7 116.8(4) . . ?
O8 N8 Fe2 122.7(3) . . ?
C25 N8 Fe2 119.1(4) . . ?
C25 N8 O8 117.0(5) . . ?
O9 N9 Fe2 123.6(3) . . ?
C28 N9 Fe2 119.2(4) . . ?
C28 N9 O9 116.6(4) . . ?
O10 N10 Fe2 122.3(4) . . ?
C29 N10 Fe2 120.2(4) . . ?
C29 N10 O10 116.4(4) . . ?
O11 N11 Fe2 122.7(3) . . ?
C32 N11 Fe2 119.2(3) . . ?
C32 N11 O11 116.5(4) . . ?
O12 N12 Fe2 122.6(3) . . ?
C33 N12 Fe2 119.7(4) . . ?
C33 N12 O12 117.0(4) . . ?
C17 N13 C13 116.2(6) . . ?
C39 N14 C35 115.8(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.0(5) . . ?
N1 C2 C3 111.4(5) . . ?
C3 C2 C1 125.6(5) . . ?
N2 C3 C2 111.6(5) . . ?
N2 C3 C4 122.0(5) . . ?
C2 C3 C4 126.4(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C4AA H4AA 119.5 . . ?
C22 C4AA H4AA 119.5 . . ?
C22 C4AA C18 121.1(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 124.5(5) . . ?
N3 C6 C7 110.9(5) . . ?
C7 C6 C5 124.6(5) . . ?
N4 C7 C6 112.4(5) . . ?
N4 C7 C8 122.9(5) . . ?
C6 C7 C8 124.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N5 C10 C9 123.5(5) . . ?
N5 C10 C11 110.9(5) . . ?
C11 C10 C9 125.5(5) . . ?
N6 C11 C10 112.1(5) . . ?
N6 C11 C12 121.8(5) . . ?
C10 C11 C12 126.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N13 C13 H13 117.2 . . ?
N13 C13 C14 125.6(7) . . ?
C14 C13 H13 117.2 . . ?
C13 C14 B1 120.6(6) . . ?
C15 C14 C13 115.9(6) . . ?
C15 C14 B1 123.4(5) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.1(6) . . ?
C17 C16 H16 120.9 . . ?
N13 C17 C16 123.3(6) . . ?
N13 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C4AA C18 B2 121.9(5) . . ?
C19 C18 C4AA 117.2(5) . . ?
C19 C18 B2 120.9(5) . . ?
C18 C19 H19 118.4 . . ?
C18 C19 C20 123.2(5) . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 117.1(5) . . ?
C19 C20 B3 121.5(5) . . ?
C21 C20 B3 121.4(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C4AA C22 C21 120.5(5) . . ?
C4AA C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N7 C24 C23 123.5(5) . . ?
N7 C24 C25 111.8(5) . . ?
C25 C24 C23 124.7(5) . . ?
N8 C25 C24 111.1(5) . . ?
N8 C25 C26 123.4(5) . . ?
C24 C25 C26 125.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N9 C28 C27 123.5(5) . . ?
N9 C28 C29 111.9(5) . . ?
C29 C28 C27 124.6(5) . . ?
N10 C29 C28 110.5(4) . . ?
N10 C29 C30 123.6(5) . . ?
C28 C29 C30 125.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N11 C32 C31 123.9(5) . . ?
N11 C32 C33 111.9(5) . . ?
C33 C32 C31 124.1(5) . . ?
N12 C33 C32 110.7(5) . . ?
N12 C33 C34 124.1(5) . . ?
C32 C33 C34 125.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C35 H35 117.1 . . ?
N14 C35 C36 125.7(8) . . ?
C36 C35 H35 117.1 . . ?
C35 C36 B4 120.6(6) . . ?
C37 C36 C35 115.9(6) . . ?
C37 C36 B4 123.5(6) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(8) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.2 . . ?
N14 C39 C38 123.5(6) . . ?
N14 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
O1 B1 C14 108.1(5) . . ?
O3 B1 O1 109.6(4) . . ?
O3 B1 O5 110.2(5) . . ?
O3 B1 C14 111.1(5) . . ?
O5 B1 O1 110.0(4) . . ?
O5 B1 C14 107.8(5) . . ?
O2 B2 O6 109.5(4) . . ?
O2 B2 C18 108.3(4) . . ?
O4 B2 O2 111.2(5) . . ?
O4 B2 O6 109.1(4) . . ?
O4 B2 C18 109.3(4) . . ?
O6 B2 C18 109.4(4) . . ?
O7 B3 O9 110.2(4) . . ?
O7 B3 C20 107.6(4) . . ?
O9 B3 C20 109.0(4) . . ?
O11 B3 O7 110.8(5) . . ?
O11 B3 O9 108.8(4) . . ?
O11 B3 C20 110.4(4) . . ?
O8 B4 O10 110.2(5) . . ?
O8 B4 O12 110.3(5) . . ?
O8 B4 C36 108.6(5) . . ?
O10 B4 O12 109.7(5) . . ?
O10 B4 C36 108.1(5) . . ?
O12 B4 C36 109.9(5) . . ?
Cl5 C3S H3SA 106.2 . . ?
Cl5 C3S H3SB 106.2 . . ?
Cl5 C3S H3SC 110.0 . . ?
Cl5 C3S H3SD 110.0 . . ?
Cl5 C3S Cl6A 124.3(9) . . ?
H3SA C3S H3SB 106.4 . . ?
H3SC C3S H3SD 108.3 . . ?
Cl6A C3S H3SA 106.2 . . ?
Cl6A C3S H3SB 106.2 . . ?
Cl6B C3S Cl5 108.6(10) . . ?
Cl6B C3S H3SC 110.0 . . ?
Cl6B C3S H3SD 110.0 . . ?
Cl0A C2S Cl6 109.7(5) . . ?
Cl0A C2S H2SA 109.7 . . ?
Cl0A C2S H2SB 109.7 . . ?
Cl6 C2S H2SA 109.7 . . ?
Cl6 C2S H2SB 109.7 . . ?
H2SA C2S H2SB 108.2 . . ?
Cl1 C1S H1SA 108.2 . . ?
Cl1 C1S H1SB 108.2 . . ?
Cl2 C1S Cl1 116.4(5) . . ?
Cl2 C1S H1SA 108.2 . . ?
Cl2 C1S H1SB 108.2 . . ?
H1SA C1S H1SB 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C2 C1 175.0(4) . . . . ?
Fe1 N1 C2 C3 -5.7(6) . . . . ?
Fe1 N2 C3 C2 -5.3(6) . . . . ?
Fe1 N2 C3 C4 175.3(4) . . . . ?
Fe1 N3 C6 C5 173.4(5) . . . . ?
Fe1 N3 C6 C7 -5.0(7) . . . . ?
Fe1 N4 C7 C6 -4.6(7) . . . . ?
Fe1 N4 C7 C8 176.1(5) . . . . ?
Fe1 N5 C10 C9 172.7(5) . . . . ?
Fe1 N5 C10 C11 -4.9(7) . . . . ?
Fe1 N6 C11 C10 -7.3(6) . . . . ?
Fe1 N6 C11 C12 171.9(5) . . . . ?
Fe2 N7 C24 C23 173.1(5) . . . . ?
Fe2 N7 C24 C25 -3.9(7) . . . . ?
Fe2 N8 C25 C24 -7.3(7) . . . . ?
Fe2 N8 C25 C26 170.3(5) . . . . ?
Fe2 N9 C28 C27 177.5(4) . . . . ?
Fe2 N9 C28 C29 -2.1(6) . . . . ?
Fe2 N10 C29 C28 -8.1(6) . . . . ?
Fe2 N10 C29 C30 171.7(4) . . . . ?
Fe2 N11 C32 C31 169.0(5) . . . . ?
Fe2 N11 C32 C33 -9.0(6) . . . . ?
Fe2 N12 C33 C32 -4.4(7) . . . . ?
Fe2 N12 C33 C34 177.3(5) . . . . ?
O1 N1 C2 C1 6.9(7) . . . . ?
O1 N1 C2 C3 -173.8(4) . . . . ?
O2 N2 C3 C2 -175.6(4) . . . . ?
O2 N2 C3 C4 5.0(7) . . . . ?
O3 N3 C6 C5 3.9(8) . . . . ?
O3 N3 C6 C7 -174.6(4) . . . . ?
O4 N4 C7 C6 -175.1(4) . . . . ?
O4 N4 C7 C8 5.5(8) . . . . ?
O5 N5 C10 C9 2.9(8) . . . . ?
O5 N5 C10 C11 -174.7(4) . . . . ?
O6 N6 C11 C10 -176.1(4) . . . . ?
O6 N6 C11 C12 3.1(8) . . . . ?
O7 N7 C24 C23 2.3(8) . . . . ?
O7 N7 C24 C25 -174.7(4) . . . . ?
O8 N8 C25 C24 -175.4(5) . . . . ?
O8 N8 C25 C26 2.2(9) . . . . ?
O9 N9 C28 C27 6.1(8) . . . . ?
O9 N9 C28 C29 -173.5(4) . . . . ?
O10 N10 C29 C28 -176.1(4) . . . . ?
O10 N10 C29 C30 3.6(8) . . . . ?
O11 N11 C32 C31 3.3(8) . . . . ?
O11 N11 C32 C33 -174.6(4) . . . . ?
O12 N12 C33 C32 -175.1(4) . . . . ?
O12 N12 C33 C34 6.5(8) . . . . ?
N1 O1 B1 O3 68.6(5) . . . . ?
N1 O1 B1 O5 -52.8(6) . . . . ?
N1 O1 B1 C14 -170.2(4) . . . . ?
N1 C2 C3 N2 6.8(6) . . . . ?
N1 C2 C3 C4 -173.9(5) . . . . ?
N2 O2 B2 O4 -50.1(5) . . . . ?
N2 O2 B2 O6 70.6(5) . . . . ?
N2 O2 B2 C18 -170.1(4) . . . . ?
N3 O3 B1 O1 -53.4(6) . . . . ?
N3 O3 B1 O5 67.9(5) . . . . ?
N3 O3 B1 C14 -172.7(4) . . . . ?
N3 C6 C7 N4 5.9(7) . . . . ?
N3 C6 C7 C8 -174.7(6) . . . . ?
N4 O4 B2 O2 67.4(5) . . . . ?
N4 O4 B2 O6 -53.5(6) . . . . ?
N4 O4 B2 C18 -173.1(4) . . . . ?
N5 O5 B1 O1 67.5(6) . . . . ?
N5 O5 B1 O3 -53.4(5) . . . . ?
N5 O5 B1 C14 -174.8(4) . . . . ?
N5 C10 C11 N6 7.6(7) . . . . ?
N5 C10 C11 C12 -171.6(6) . . . . ?
N6 O6 B2 O2 -51.9(5) . . . . ?
N6 O6 B2 O4 70.0(5) . . . . ?
N6 O6 B2 C18 -170.5(4) . . . . ?
N7 O7 B3 O9 67.7(5) . . . . ?
N7 O7 B3 O11 -52.8(5) . . . . ?
N7 O7 B3 C20 -173.6(4) . . . . ?
N7 C24 C25 N8 6.9(7) . . . . ?
N7 C24 C25 C26 -170.6(6) . . . . ?
N8 O8 B4 O10 -51.5(6) . . . . ?
N8 O8 B4 O12 69.7(6) . . . . ?
N8 O8 B4 C36 -169.8(4) . . . . ?
N9 O9 B3 O7 -53.9(5) . . . . ?
N9 O9 B3 O11 67.8(5) . . . . ?
N9 O9 B3 C20 -171.7(4) . . . . ?
N9 C28 C29 N10 6.2(7) . . . . ?
N9 C28 C29 C30 -173.5(5) . . . . ?
N10 O10 B4 O8 70.3(5) . . . . ?
N10 O10 B4 O12 -51.3(6) . . . . ?
N10 O10 B4 C36 -171.1(5) . . . . ?
N11 O11 B3 O7 66.7(5) . . . . ?
N11 O11 B3 O9 -54.6(6) . . . . ?
N11 O11 B3 C20 -174.2(4) . . . . ?
N11 C32 C33 N12 8.2(7) . . . . ?
N11 C32 C33 C34 -173.4(6) . . . . ?
N12 O12 B4 O8 -53.7(6) . . . . ?
N12 O12 B4 O10 67.9(6) . . . . ?
N12 O12 B4 C36 -173.4(5) . . . . ?
N13 C13 C14 C15 0.3(12) . . . . ?
N13 C13 C14 B1 -176.8(7) . . . . ?
N14 C35 C36 C37 0.9(13) . . . . ?
N14 C35 C36 B4 -177.0(8) . . . . ?
C1 C2 C3 N2 -174.0(5) . . . . ?
C1 C2 C3 C4 5.4(9) . . . . ?
C4AA C18 C19 C20 -2.2(8) . . . . ?
C4AA C18 B2 O2 -156.4(5) . . . . ?
C4AA C18 B2 O4 82.3(6) . . . . ?
C4AA C18 B2 O6 -37.1(7) . . . . ?
C5 C6 C7 N4 -172.5(6) . . . . ?
C5 C6 C7 C8 6.8(10) . . . . ?
C9 C10 C11 N6 -170.1(6) . . . . ?
C9 C10 C11 C12 10.8(10) . . . . ?
C13 N13 C17 C16 2.0(13) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C13 C14 B1 O1 -171.5(6) . . . . ?
C13 C14 B1 O3 -51.3(8) . . . . ?
C13 C14 B1 O5 69.6(7) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C14 B1 O1 11.6(8) . . . . ?
C15 C14 B1 O3 131.8(6) . . . . ?
C15 C14 B1 O5 -107.3(7) . . . . ?
C15 C16 C17 N13 -1.4(12) . . . . ?
C17 N13 C13 C14 -1.5(13) . . . . ?
C18 C4AA C22 C21 -1.5(9) . . . . ?
C18 C19 C20 C21 1.6(8) . . . . ?
C18 C19 C20 B3 179.5(5) . . . . ?
C19 C18 B2 O2 20.8(7) . . . . ?
C19 C18 B2 O4 -100.4(6) . . . . ?
C19 C18 B2 O6 140.2(5) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C19 C20 B3 O7 17.5(7) . . . . ?
C19 C20 B3 O9 137.0(5) . . . . ?
C19 C20 B3 O11 -103.5(6) . . . . ?
C20 C21 C22 C4AA 0.8(9) . . . . ?
C21 C20 B3 O7 -164.6(5) . . . . ?
C21 C20 B3 O9 -45.1(7) . . . . ?
C21 C20 B3 O11 74.4(6) . . . . ?
C22 C4AA C18 C19 2.1(8) . . . . ?
C22 C4AA C18 B2 179.4(5) . . . . ?
C23 C24 C25 N8 -170.1(6) . . . . ?
C23 C24 C25 C26 12.4(10) . . . . ?
C27 C28 C29 N10 -173.4(5) . . . . ?
C27 C28 C29 C30 6.8(9) . . . . ?
C31 C32 C33 N12 -169.7(6) . . . . ?
C31 C32 C33 C34 8.7(10) . . . . ?
C35 N14 C39 C38 -1.7(13) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C35 C36 B4 O8 -169.3(6) . . . . ?
C35 C36 B4 O10 71.1(8) . . . . ?
C35 C36 B4 O12 -48.6(8) . . . . ?
C36 C37 C38 C39 -0.4(14) . . . . ?
C37 C36 B4 O8 12.9(9) . . . . ?
C37 C36 B4 O10 -106.7(7) . . . . ?
C37 C36 B4 O12 133.7(7) . . . . ?
C37 C38 C39 N14 1.8(14) . . . . ?
C39 N14 C35 C36 0.3(14) . . . . ?
B1 O1 N1 Fe1 -13.2(6) . . . . ?
B1 O1 N1 C2 154.5(5) . . . . ?
B1 O3 N3 Fe1 -13.7(6) . . . . ?
B1 O3 N3 C6 155.5(5) . . . . ?
B1 O5 N5 Fe1 -13.1(6) . . . . ?
B1 O5 N5 C10 156.4(5) . . . . ?
B1 C14 C15 C16 177.4(6) . . . . ?
B2 O2 N2 Fe1 -16.9(5) . . . . ?
B2 O2 N2 C3 153.0(5) . . . . ?
B2 O4 N4 Fe1 -14.3(6) . . . . ?
B2 O4 N4 C7 155.8(5) . . . . ?
B2 O6 N6 Fe1 -16.0(6) . . . . ?
B2 O6 N6 C11 152.1(5) . . . . ?
B2 C18 C19 C20 -179.5(5) . . . . ?
B3 O7 N7 Fe2 -12.6(5) . . . . ?
B3 O7 N7 C24 157.9(5) . . . . ?
B3 O9 N9 Fe2 -11.1(5) . . . . ?
B3 O9 N9 C28 159.9(4) . . . . ?
B3 O11 N11 Fe2 -12.9(6) . . . . ?
B3 O11 N11 C32 152.2(5) . . . . ?
B3 C20 C21 C22 -178.8(5) . . . . ?
B4 O8 N8 Fe2 -15.7(6) . . . . ?
B4 O8 N8 C25 151.9(5) . . . . ?
B4 O10 N10 Fe2 -17.4(6) . . . . ?
B4 O10 N10 C29 150.4(5) . . . . ?
B4 O12 N12 Fe2 -12.7(6) . . . . ?
B4 O12 N12 C33 157.8(5) . . . . ?
B4 C36 C37 C38 177.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1511092'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C208 H240 B16 Fe8 N56 O48 Pd2, 9(C2 H3 N), 4(B F4)'
_chemical_formula_sum            'C226 H267 B20 F16 Fe8 N65 O48 Pd2'
_chemical_formula_weight         5841.83
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 '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                   20.2193(12)
_cell_length_b                   20.6255(11)
_cell_length_c                   21.5175(12)
_cell_angle_alpha                63.610(5)
_cell_angle_beta                 76.958(5)
_cell_angle_gamma                85.618(5)
_cell_volume                     7828.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12370
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      61.9100
_cell_measurement_theta_min      4.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3006
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 8 -5 0.1759
11 7 8 0.0380
2 9 -5 0.1752
4 -4 10 0.1561
-10 -9 -8 0.0421
-13 0 0 0.0594
13 0 0 0.0594
-7 9 9 0.0558
7 -9 -9 0.0558
0 11 11 0.0346
0 -11 -11 0.0346
0 -12 -11 0.0348
0 12 11 0.0348
-7 -11 -11 0.0251

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.068
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
1.0769 8.4979 -5.4031 0.0045 -0.0654 0.9978
11.2034 7.2057 8.1594 0.0781 -0.9873 0.1383
1.8154 9.0030 -4.5727 -0.0029 -0.1399 0.9902
4.3412 -4.1495 9.8063 -0.0121 -0.4432 -0.8964
-10.3103 -8.6590 -8.3358 0.0249 0.9741 -0.2246
-12.9992 0.0024 0.0016 -0.7283 0.6931 -0.1536
12.9992 -0.0024 -0.0016 0.7283 -0.6931 0.1536
-6.9985 9.0020 8.9994 -1.0315 -0.0780 0.0023
6.9985 -9.0020 -8.9994 1.0315 0.0780 -0.0023
0.0012 11.0009 10.9982 -0.7814 -0.5515 0.1039
-0.0012 -11.0009 -10.9982 0.7814 0.5515 -0.1039
-0.0013 -12.0005 -10.9977 0.8130 0.5715 -0.1784
0.0013 12.0005 10.9977 -0.8130 -0.5715 0.1784
-7.0008 -10.9996 -10.9973 0.3892 0.9247 -0.1866

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46789
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         62.048
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17759
_reflns_number_total             23977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_refine_diff_density_max         1.911
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1683
_refine_ls_number_reflns         23977
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2220
_refine_special_details          ', Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H44C(0.5) H44D(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5) H47C(0.5) H47D(0.5) H47A(0.5) H47B(0.5)
 C45A(0.5) H45C(0.5) H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) C17S(0.5) N9S(0.5)
 C18S(0.5) H18C(0.5) H18D(0.5) H18E(0.5) F1(0.5) F2(0.5) B9A(0.5) B9B(0.5)
 B10(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) N2S(0.5) C3S(0.5) C4S(0.5) H4SA(0.5)
 H4SB(0.5) H4SC(0.5) C7S(0.5) N4S(0.5) C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5)
 H6SC(0.5) N3S(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) N7S(0.5) C13S(0.5)
 C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C12S(0.25) H12C(0.25) H12D(0.25)
 H12E(0.25) C11S(0.25) N6S(0.25) B11(0.5) F10(0.5) F11(0.5) F12(0.5) F13(0.5)
 C9S(0.5) C10S(0.5) H10C(0.5) H10D(0.5) H10E(0.5) C15S(0.25) N5S(0.5) N8S(0.25)
 C16S(0.25) H16C(0.25) H16D(0.25) H16E(0.25)
 Fixed Uiso: H3A(0.074) H3B(0.074) H4A(0.093) H4B(0.093) H5A(0.1) H5B(0.1)
 H6A(0.072) H6B(0.072) H9A(0.06) H9B(0.06) H10A(0.086) H10B(0.086) H11A(0.095)
 H11B(0.095) H12A(0.057) H12B(0.057) H15A(0.069) H15B(0.069) H16A(0.089)
 H16B(0.089) H17A(0.099) H17B(0.099) H18A(0.072) H18B(0.072) H19(0.051)
 H21(0.061) H22(0.064) H23(0.054) H25(0.061) H27(0.066) H28(0.071) H29(0.065)
 H32A(0.073) H32B(0.073) H33A(0.085) H33B(0.085) H34A(0.093) H34B(0.093)
 H35A(0.072) H35B(0.072) H38A(0.084) H38B(0.084) H39A(0.084) H39B(0.084)
 H40A(0.084) H40B(0.084) H41A(0.084) H41B(0.084) H44C(0.074) H44D(0.074)
 H44A(0.074) H44B(0.074) H45A(0.076) H45B(0.076) H46A(0.076) H46B(0.076)
 H47C(0.073) H47D(0.073) H47A(0.073) H47B(0.073) H48(0.055) H50(0.063)
 H51(0.072) H52(0.064) H55A(0.062) H55B(0.062) H56A(0.084) H56B(0.084)
 H57A(0.094) H57B(0.094) H58A(0.061) H58B(0.061) H61A(0.099) H61B(0.099)
 H62A(0.099) H62B(0.099) H63A(0.099) H63B(0.099) H64A(0.099) H64B(0.099)
 H67A(0.099) H67B(0.099) H68A(0.099) H68B(0.099) H69A(0.099) H69B(0.099)
 H70A(0.099) H70B(0.099) H71(0.054) H73(0.088) H74(0.103) H75(0.078) H77(0.051)
 H79(0.056) H80(0.062) H81(0.055) H84A(0.06) H84B(0.06) H85A(0.124) H85B(0.124)
 H86A(0.095) H86B(0.095) H87A(0.056) H87B(0.056) H90A(0.064) H90B(0.064)
 H91A(0.079) H91B(0.079) H92A(0.084) H92B(0.084) H93A(0.059) H93B(0.059)
 H96A(0.07) H96B(0.07) H97A(0.096) H97B(0.096) H98A(0.122) H98B(0.122)
 H99A(0.069) H99B(0.069) H100(0.053) H102(0.055) H103(0.06) H104(0.054)
 H45C(0.076) H45D(0.076) H46C(0.076) H46D(0.076) H2SA(0.182) H2SB(0.182)
 H2SC(0.182) H18C(0.124) H18D(0.124) H18E(0.124) F1(0.12) H4SA(0.102)
 H4SB(0.102) H4SC(0.102) H6SA(0.163) H6SB(0.163) H6SC(0.163) H8SA(0.123)
 H8SB(0.123) H8SC(0.123) H14A(0.14) H14B(0.14) H14C(0.14) H12C(0.097)
 H12D(0.097) H12E(0.097) B11(0.12) F10(0.12) F11(0.12) F12(0.12) F13(0.12)
 H10C(0.128) H10D(0.128) H10E(0.128) H16C(0.084) H16D(0.084) H16E(0.084)
 Fixed X: H3A(-0.0834) H3B(-0.1427) H4A(-0.1478) H4B(-0.067) H5A(-0.1154) H5B(-
 0.1476) H6A(-0.0501) H6B(-0.006) H9A(-0.0619) H9B(-0.1262) H10A(-0.1204) H10B(-
 0.1324) H11A(-0.0539) H11B(-0.0071) H12A(0.0449) H12B(-0.0254) H15A(0.2637)
 H15B(0.2673) H16A(0.2885) H16B(0.338) H17A(0.2889) H17B(0.2631) H18A(0.1673)
 H18B(0.1855) H19(0.1942) H21(0.1059) H22(0.1755) H23(0.2479) H25(-0.0898) H27(-
 0.1634) H28(-0.1154) H29(-0.0586) H32A(-0.4622) H32B(-0.477) H33A(-0.5244)
 H33B(-0.4599) H34A(-0.464) H34B(-0.4594) H35A(-0.3496) H35B(-0.3537) H38A(-
 0.2975) H38B(-0.2306) H39A(-0.1638) H39B(-0.2316) H40A(-0.2623) H40B(-0.1871)
 H41A(-0.1399) H41B(-0.2061) H44C(-0.0299) H44D(-0.0624) H45A(-0.1047) H45B(-
 0.0245) H46A(-0.0722) H46B(-0.0518) H47C(-0.1585) H47D(-0.1861) H48(-0.2779)
 H50(-0.4615) H51(-0.5071) H52(-0.4404) H55A(0.178) H55B(0.1576) H56A(0.0706)
 H56B(0.1222) H57A(0.0697) H57B(0.1001) H58A(0.1713) H58B(0.1733) H61A(0.3997)
 H61B(0.46) H62A(0.5347) H62B(0.5007) H63A(0.4951) H63B(0.4196) H64A(0.4949)
 H64B(0.4182) H67A(0.5436) H67B(0.4765) H68A(0.4832) H68B(0.5596) H69A(0.5624)
 H69B(0.584) H70A(0.5084) H70B(0.4573) H71(0.3162) H73(0.4452) H74(0.4512)
 H75(0.3875) H77(0.2623) H79(0.3488) H80(0.4529) H81(0.4601) H84A(-0.1051)
 H84B(-0.0962) H85A(-0.0572) H85B(-0.1027) H86A(-0.0119) H86B(-0.0011)
 H87A(0.0813) H87B(0.0969) H90A(-0.0012) H90B(0.0525) H91A(0.0749) H91B(0.0659)
 H92A(0.1797) H92B(0.1774) H93A(0.2271) H93B(0.1749) H96A(0.0703) H96B(0.0301)
 H97A(0.1195) H97B(0.1206) H98A(0.208) H98B(0.2263) H99A(0.2575) H99B(0.2285)
 H100(-0.1495) H102(-0.1186) H103(-0.2284) H104(-0.2954) H45C(-0.0291) H45D(-
 0.0073) H46C(-0.1165) H46D(-0.0795) H2SA(0.3335) H2SB(0.2896) H2SC(0.2524)
 H18C(0.3498) H18D(0.3474) H18E(0.3546) H4SA(0.3754) H4SB(0.3558) H4SC(0.3044)
 H6SA(0.4385) H6SB(0.4769) H6SC(0.4633) H8SA(0.2155) H8SB(0.2265) H8SC(0.1769)
 H14A(-0.25) H14B(-0.174) H14C(-0.2259) H12C(-0.2634) H12D(-0.2515) H12E(-
 0.2827) H10C(0.3901) H10D(0.363) H10E(0.3461) H16C(-0.4348) H16D(-0.373) H16E(-
 0.3631)
 Fixed Y: H3A(0.5752) H3B(0.5443) H4A(0.6666) H4B(0.6769) H5A(0.6948)
 H5B(0.6143) H6A(0.6079) H6B(0.6529) H9A(0.1907) H9B(0.2421) H10A(0.1548)
 H10B(0.2363) H11A(0.1835) H11B(0.1655) H12A(0.265) H12B(0.3032) H15A(0.4847)
 H15B(0.4008) H16A(0.4647) H16B(0.4122) H17A(0.3492) H17B(0.3125) H18A(0.3221)
 H18B(0.4052) H19(0.4082) H21(0.6) H22(0.6364) H23(0.5563) H25(0.2369)
 H27(0.2861) H28(0.4036) H29(0.4375) H32A(0.0102) H32B(0.057) H33A(0.1194)
 H33B(0.1093) H34A(0.2289) H34B(0.1992) H35A(0.2354) H35B(0.1997) H38A(-0.069)
 H38B(-0.1122) H39A(-0.0422) H39B(-0.0498) H40A(0.0621) H40B(0.0651)
 H41A(0.0922) H41B(0.1406) H44C(0.0038) H44D(0.0676) H45A(-0.0154) H45B(-
 0.0266) H46A(-0.1406) H46B(-0.1163) H47C(-0.1659) H47D(-0.128) H48(-0.2458)
 H50(-0.1606) H51(-0.2787) H52(-0.3762) H55A(0.1054) H55B(0.0663) H56A(0.1427)
 H56B(0.2083) H57A(0.2256) H57B(0.1519) H58A(0.2394) H58B(0.2841) H61A(-0.0526)
 H61B(-0.0463) H62A(0.0087) H62B(-0.0597) H63A(0.0407) H63B(0.0171)
 H64A(0.1423) H64B(0.1371) H67A(0.1584) H67B(0.1585) H68A(0.2811) H68B(0.2558)
 H69A(0.358) H69B(0.2906) H70A(0.3506) H70B(0.3606) H71(0.3193) H73(0.4254)
 H74(0.5192) H75(0.5126) H77(-0.0441) H79(-0.2306) H80(-0.1876) H81(-0.0751)
 H84A(-0.1406) H84B(-0.0877) H85A(-0.0612) H85B(-0.012) H86A(0.0278)
 H86B(0.0415) H87A(-0.0406) H87B(-0.0009) H90A(-0.4416) H90B(-0.4799) H91A(-
 0.5252) H91B(-0.4488) H92A(-0.4812) H92B(-0.4831) H93A(-0.3727) H93B(-0.3575)
 H96A(-0.2804) H96B(-0.2068) H97A(-0.1374) H97B(-0.203) H98A(-0.2523) H98B(-
 0.1694) H99A(-0.2183) H99B(-0.1384) H100(-0.3551) H102(-0.305) H103(-0.3515)
 H104(-0.3964) H45C(-0.088) H45D(-0.0526) H46C(-0.0799) H46D(-0.1518) H2SA(-
 0.1593) H2SB(-0.2263) H2SC(-0.1566) H18C(0.1463) H18D(0.1809) H18E(0.2323)
 H4SA(-0.0872) H4SB(-0.0215) H4SC(-0.0894) H6SA(-0.3157) H6SB(-0.345) H6SC(-
 0.2603) H8SA(0.0556) H8SB(-0.0104) H8SC(0.0533) H14A(0.4148) H14B(0.3939)
 H14C(0.3336) H12C(0.365) H12D(0.3919) H12E(0.4454) H10C(0.0004) H10D(0.0686)
 H10E(0.0595) H16C(0.1297) H16D(0.1229) H16E(0.1017)
 Fixed Z: H3A(0.427) H3B(0.4083) H4A(0.3462) H4B(0.322) H5A(0.2259)
 H5B(0.2685) H6A(0.1909) H6B(0.2126) H9A(0.4645) H9B(0.4537) H10A(0.4052)
 H10B(0.3518) H11A(0.2937) H11B(0.3498) H12A(0.2548) H12B(0.2393) H15A(0.2843)
 H15B(0.3016) H16A(0.3881) H16B(0.3637) H17A(0.4846) H17B(0.4423) H18A(0.5212)
 H18B(0.4978) H19(0.1342) H21(0.0747) H22(-0.0381) H23(-0.0638) H25(0.6142)
 H27(0.7782) H28(0.7098) H29(0.5922) H32A(0.9483) H32B(0.8707) H33A(0.9333)
 H33B(0.9681) H34A(0.88) H34B(0.822) H35A(0.807) H35B(0.8908) H38A(0.6862)
 H38B(0.7073) H39A(0.6031) H39B(0.5804) H40A(0.5651) H40B(0.5201) H41A(0.5915)
 H41B(0.5824) H44C(0.8701) H44D(0.8894) H45A(1.006) H45B(0.9859) H46A(1.0343)
 H46B(0.9506) H47C(0.9826) H47D(1.0342) H48(0.9344) H50(0.9561) H51(1.025)
 H52(1.0378) H55A(0.577) H55B(0.5338) H56A(0.5415) H56B(0.5189) H57A(0.4271)
 H57B(0.4269) H58A(0.3347) H58B(0.3791) H61A(0.3763) H61B(0.4107) H62A(0.2983)
 H62B(0.2994) H63A(0.1919) H63B(0.238) H64A(0.2048) H64B(0.199) H67A(0.5117)
 H67B(0.568) H68A(0.5279) H68B(0.5314) H69A(0.4242) H69B(0.4068) H70A(0.3377)
 H70B(0.4014) H71(0.158) H73(0.1988) H74(0.0848) H75(0.0113) H77(0.657)
 H79(0.7709) H80(0.6897) H81(0.5937) H84A(0.7911) H84B(0.8253) H85A(0.6819)
 H85B(0.7139) H86A(0.7305) H86B(0.6498) H87A(0.6604) H87B(0.705) H90A(0.8976)
 H90B(0.9468) H91A(0.8668) H91B(0.8025) H92A(0.7948) H92B(0.8704) H93A(0.7907)
 H93B(0.74) H96A(1.107) H96B(1.0754) H97A(1.0546) H97B(1.1304) H98A(1.0847)
 H98B(1.0601) H99A(0.9724) H99B(0.9474) H100(0.9526) H102(1.1042) H103(1.1692)
 H104(1.124) H45C(0.9243) H45D(0.9695) H46C(1.0444) H46D(1.0448) H2SA(0.5742)
 H2SB(0.6392) H2SC(0.5913) H18C(0.644) H18D(0.5616) H18E(0.5978) H4SA(0.7909)
 H4SB(0.8115) H4SC(0.843) H6SA(0.8417) H6SB(0.9062) H6SC(0.8659) H8SA(0.809)
 H8SB(0.7881) H8SC(0.7528) H14A(0.4976) H14B(0.5078) H14C(0.5173) H12C(0.915)
 H12D(0.8311) H12E(0.8652) H10C(0.9576) H10D(0.8968) H10E(0.9766) H16C(0.7116)
 H16D(0.6536) H16E(0.732)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.29144(3) 0.40122(3) 0.01702(3) 0.04080(17) Uani 1 1 d . . . . .
Fe1 Fe 0.03881(6) 0.41852(6) 0.35497(6) 0.0408(3) Uani 1 1 d . . . . .
Fe2 Fe -0.24689(6) 0.02884(7) 0.82307(6) 0.0415(3) Uani 1 1 d . . . . .
Fe3 Fe 0.36982(6) 0.15867(7) 0.40359(6) 0.0421(3) Uani 1 1 d . . . . .
Fe4 Fe 0.08630(6) -0.23520(6) 0.87351(6) 0.0384(3) Uani 1 1 d . . . . .
O1 O 0.0452(3) 0.5162(3) 0.2051(3) 0.0517(15) Uani 1 1 d . . . . .
O2 O -0.0401(3) 0.4457(3) 0.4715(3) 0.0523(15) Uani 1 1 d . . . . .
O3 O 0.0838(3) 0.3930(3) 0.2284(3) 0.0483(14) Uani 1 1 d . . . . .
O4 O -0.0600(3) 0.3264(3) 0.4797(3) 0.0499(14) Uani 1 1 d . . . . .
O5 O 0.1551(3) 0.4788(3) 0.2383(3) 0.0494(14) Uani 1 1 d . . . . .
O6 O 0.0453(3) 0.3518(3) 0.5047(3) 0.0521(15) Uani 1 1 d . . . . .
O7 O -0.2315(3) 0.1775(3) 0.7985(3) 0.0510(15) Uani 1 1 d . . . . .
O8 O -0.3735(3) -0.0553(3) 0.8878(3) 0.0466(13) Uani 1 1 d . . . . .
O9 O -0.1926(3) 0.1547(3) 0.6935(3) 0.0488(14) Uani 1 1 d . . . . .
O10 O -0.2828(3) -0.1087(3) 0.8293(3) 0.0463(13) Uani 1 1 d . . . . .
O11 O -0.1250(3) 0.1160(3) 0.7844(3) 0.0527(15) Uani 1 1 d . . . . .
O12 O -0.2784(3) -0.1117(3) 0.9438(3) 0.0486(14) Uani 1 1 d . . . . .
O13 O 0.3028(3) 0.2632(3) 0.2948(3) 0.0460(14) Uani 1 1 d . . . . .
O14 O 0.3013(3) 0.0654(3) 0.5474(3) 0.0467(14) Uani 1 1 d . . . . .
O15 O 0.4195(3) 0.2373(3) 0.2515(3) 0.0505(15) Uani 1 1 d . . . . .
O16 O 0.3720(3) 0.0027(3) 0.4833(3) 0.0496(14) Uani 1 1 d . . . . .
O17 O 0.3978(3) 0.3129(3) 0.3155(3) 0.0497(14) Uani 1 1 d . . . . .
O18 O 0.4258(3) 0.0713(3) 0.5284(3) 0.0459(14) Uani 1 1 d . . . . .
O19 O 0.1705(2) -0.1156(3) 0.7581(3) 0.0435(13) Uani 1 1 d . . . . .
O20 O -0.0613(2) -0.2413(3) 0.9004(3) 0.0457(14) Uani 1 1 d . . . . .
O21 O 0.2019(3) -0.2362(3) 0.7654(3) 0.0441(13) Uani 1 1 d . . . . .
O22 O -0.0099(3) -0.3560(3) 0.9635(3) 0.0483(14) Uani 1 1 d . . . . .
O23 O 0.2288(3) -0.1987(3) 0.8509(3) 0.0452(13) Uani 1 1 d . . . . .
O24 O -0.0148(3) -0.2606(3) 1.0031(3) 0.0494(14) Uani 1 1 d . . . . .
N1 N 0.0151(3) 0.4999(4) 0.2751(3) 0.0469(17) Uani 1 1 d . . . . .
N2 N -0.0177(3) 0.4704(4) 0.3989(3) 0.0464(17) Uani 1 1 d . . . . .
N3 N 0.0460(3) 0.3685(3) 0.2978(3) 0.0432(16) Uani 1 1 d . . . . .
N4 N -0.0279(3) 0.3416(3) 0.4114(3) 0.0438(16) Uani 1 1 d . . . . .
N5 N 0.1318(3) 0.4484(4) 0.3107(3) 0.0461(17) Uani 1 1 d . . . . .
N6 N 0.0807(3) 0.3809(4) 0.4343(3) 0.0479(17) Uani 1 1 d . . . . .
N7 N -0.2735(3) 0.1163(4) 0.8287(3) 0.0483(17) Uani 1 1 d . . . . .
N8 N -0.3425(3) 0.0117(3) 0.8608(3) 0.0438(16) Uani 1 1 d . . . . .
N9 N -0.2201(3) 0.0854(3) 0.7235(3) 0.0432(16) Uani 1 1 d . . . . .
N10 N -0.2530(3) -0.0399(3) 0.7878(3) 0.0433(16) Uani 1 1 d . . . . .
N11 N -0.1589(4) 0.0496(4) 0.8293(3) 0.0483(17) Uani 1 1 d . . . . .
N12 N -0.2344(4) -0.0515(3) 0.9084(3) 0.0460(17) Uani 1 1 d . . . . .
N13 N 0.2958(3) 0.2068(3) 0.3627(3) 0.0458(17) Uani 1 1 d . . . . .
N14 N 0.2958(3) 0.1219(3) 0.4839(3) 0.0436(16) Uani 1 1 d . . . . .
N15 N 0.4133(3) 0.1709(4) 0.3104(3) 0.0454(17) Uani 1 1 d . . . . .
N16 N 0.3819(3) 0.0618(4) 0.4170(3) 0.0471(17) Uani 1 1 d . . . . .
N17 N 0.4063(3) 0.2526(4) 0.3758(3) 0.0481(17) Uani 1 1 d . . . . .
N18 N 0.4261(3) 0.1367(4) 0.4700(3) 0.0459(17) Uani 1 1 d . . . . .
N19 N 0.1059(3) -0.1414(3) 0.7955(3) 0.0415(15) Uani 1 1 d . . . . .
N20 N -0.0013(3) -0.2041(4) 0.8554(3) 0.0421(16) Uani 1 1 d . . . . .
N21 N 0.1433(3) -0.2719(4) 0.8144(3) 0.0436(16) Uani 1 1 d . . . . .
N22 N 0.0509(3) -0.3314(4) 0.9124(3) 0.0451(17) Uani 1 1 d . . . . .
N23 N 0.1662(3) -0.2184(3) 0.8976(3) 0.0414(16) Uani 1 1 d . . . . .
N24 N 0.0518(3) -0.2383(4) 0.9648(3) 0.0464(17) Uani 1 1 d . . . . .
N25 N 0.2269(3) 0.4753(3) 0.0335(3) 0.0433(16) Uani 1 1 d . . . . .
N26 N -0.3517(3) -0.3210(4) 0.9877(3) 0.0468(17) Uani 1 1 d . . . . .
N27 N 0.3480(3) 0.4139(4) 0.0772(3) 0.0490(18) Uani 1 1 d . . . . .
N28 N -0.2299(3) -0.3790(3) 1.0332(3) 0.0458(17) Uani 1 1 d . . . . .
C1 C -0.0242(4) 0.5482(4) 0.2860(4) 0.047(2) Uani 1 1 d . . . . .
C2 C -0.0469(4) 0.5275(5) 0.3600(4) 0.048(2) Uani 1 1 d . . . . .
C3 C -0.0982(5) 0.5705(5) 0.3883(5) 0.062(3) Uani 1 1 d . . . . .
H3A H -0.0834 0.5752 0.4270 0.074 Uiso 1 1 calc R . . . .
H3B H -0.1427 0.5443 0.4083 0.074 Uiso 1 1 calc R . . . .
C4 C -0.1057(6) 0.6454(6) 0.3300(5) 0.078(3) Uani 1 1 d . . . . .
H4A H -0.1478 0.6666 0.3462 0.093 Uiso 1 1 calc R . . . .
H4B H -0.0670 0.6769 0.3220 0.093 Uiso 1 1 calc R . . . .
C5 C -0.1085(6) 0.6450(7) 0.2609(6) 0.083(3) Uani 1 1 d . . . . .
H5A H -0.1154 0.6948 0.2259 0.100 Uiso 1 1 calc R . . . .
H5B H -0.1476 0.6143 0.2685 0.100 Uiso 1 1 calc R . . . .
C6 C -0.0433(5) 0.6163(5) 0.2310(5) 0.060(2) Uani 1 1 d . . . . .
H6A H -0.0501 0.6079 0.1909 0.072 Uiso 1 1 calc R . . . .
H6B H -0.0060 0.6529 0.2126 0.072 Uiso 1 1 calc R . . . .
C7 C 0.0050(4) 0.3134(4) 0.3177(4) 0.0423(19) Uani 1 1 d . . . . .
C8 C -0.0359(4) 0.2961(4) 0.3883(4) 0.0415(19) Uani 1 1 d . . . . .
C9 C -0.0834(4) 0.2298(4) 0.4286(4) 0.050(2) Uani 1 1 d . . . . .
H9A H -0.0619 0.1907 0.4645 0.060 Uiso 1 1 calc R . . . .
H9B H -0.1262 0.2421 0.4537 0.060 Uiso 1 1 calc R . . . .
C10 C -0.0990(5) 0.2038(6) 0.3774(5) 0.072(3) Uani 1 1 d . . . . .
H10A H -0.1204 0.1548 0.4052 0.086 Uiso 1 1 calc R . . . .
H10B H -0.1324 0.2363 0.3518 0.086 Uiso 1 1 calc R . . . .
C11 C -0.0389(6) 0.2011(6) 0.3244(5) 0.079(3) Uani 1 1 d . . . . .
H11A H -0.0539 0.1835 0.2937 0.095 Uiso 1 1 calc R . . . .
H11B H -0.0071 0.1655 0.3498 0.095 Uiso 1 1 calc R . . . .
C12 C -0.0011(5) 0.2735(4) 0.2775(4) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.0449 0.2650 0.2548 0.057 Uiso 1 1 calc R . . . .
H12B H -0.0254 0.3032 0.2393 0.057 Uiso 1 1 calc R . . . .
C13 C 0.1459(4) 0.3911(5) 0.4245(4) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.1768(4) 0.4268(4) 0.3498(4) 0.0431(19) Uani 1 1 d . . . . .
C15 C 0.2523(4) 0.4350(5) 0.3224(5) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.2637 0.4847 0.2843 0.069 Uiso 1 1 calc R . . . .
H15B H 0.2673 0.4008 0.3016 0.069 Uiso 1 1 calc R . . . .
C16 C 0.2898(5) 0.4209(6) 0.3800(5) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.2885 0.4647 0.3881 0.089 Uiso 1 1 calc R . . . .
H16B H 0.3380 0.4122 0.3637 0.089 Uiso 1 1 calc R . . . .
C17 C 0.2609(5) 0.3566(7) 0.4499(6) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.2889 0.3492 0.4846 0.099 Uiso 1 1 calc R . . . .
H17B H 0.2631 0.3125 0.4423 0.099 Uiso 1 1 calc R . . . .
C18 C 0.1869(4) 0.3678(6) 0.4805(5) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.1673 0.3221 0.5212 0.072 Uiso 1 1 calc R . . . .
H18B H 0.1855 0.4052 0.4978 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1891(4) 0.4556(4) 0.0990(4) 0.0426(19) Uani 1 1 d . . . . .
H19 H 0.1942 0.4082 0.1342 0.051 Uiso 1 1 calc R . . . .
C20 C 0.1436(4) 0.4991(4) 0.1185(4) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.1378(5) 0.5675(5) 0.0651(4) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.1059 0.6000 0.0747 0.061 Uiso 1 1 calc R . . . .
C22 C 0.1782(5) 0.5887(5) -0.0022(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.1755 0.6364 -0.0381 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2213(4) 0.5419(4) -0.0171(4) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.2479 0.5563 -0.0638 0.054 Uiso 1 1 calc R . . . .
C24 C -0.0670(4) 0.3417(4) 0.5914(4) 0.045(2) Uani 1 1 d . . . . .
C25 C -0.0958(4) 0.2710(5) 0.6334(4) 0.051(2) Uani 1 1 d . . . . .
H25 H -0.0898 0.2369 0.6142 0.061 Uiso 1 1 calc R . . . .
C26 C -0.1329(4) 0.2507(4) 0.7029(4) 0.047(2) Uani 1 1 d . . . . .
C27 C -0.1393(5) 0.2999(5) 0.7306(4) 0.055(2) Uani 1 1 d . . . . .
H27 H -0.1634 0.2861 0.7782 0.066 Uiso 1 1 calc R . . . .
C28 C -0.1110(5) 0.3700(5) 0.6901(5) 0.059(2) Uani 1 1 d . . . . .
H28 H -0.1154 0.4036 0.7098 0.071 Uiso 1 1 calc R . . . .
C29 C -0.0764(4) 0.3894(5) 0.6205(5) 0.054(2) Uani 1 1 d . . . . .
H29 H -0.0586 0.4375 0.5922 0.065 Uiso 1 1 calc R . . . .
C30 C -0.3376(4) 0.1263(4) 0.8501(4) 0.046(2) Uani 1 1 d . . . . .
C31 C -0.3774(4) 0.0611(4) 0.8736(4) 0.047(2) Uani 1 1 d . . . . .
C32 C -0.4514(4) 0.0566(5) 0.9050(5) 0.061(3) Uani 1 1 d . . . . .
H32A H -0.4622 0.0102 0.9483 0.073 Uiso 1 1 calc R . . . .
H32B H -0.4770 0.0570 0.8707 0.073 Uiso 1 1 calc R . . . .
C33 C -0.4742(5) 0.1181(5) 0.9239(6) 0.071(3) Uani 1 1 d . . . . .
H33A H -0.5244 0.1194 0.9333 0.085 Uiso 1 1 calc R . . . .
H33B H -0.4599 0.1093 0.9681 0.085 Uiso 1 1 calc R . . . .
C34 C -0.4454(5) 0.1902(5) 0.8663(6) 0.077(3) Uani 1 1 d . . . . .
H34A H -0.4640 0.2289 0.8800 0.093 Uiso 1 1 calc R . . . .
H34B H -0.4594 0.1992 0.8220 0.093 Uiso 1 1 calc R . . . .
C35 C -0.3675(5) 0.1932(5) 0.8526(5) 0.060(2) Uani 1 1 d . . . . .
H35A H -0.3496 0.2354 0.8070 0.072 Uiso 1 1 calc R . . . .
H35B H -0.3537 0.1997 0.8908 0.072 Uiso 1 1 calc R . . . .
C36 C -0.2155(4) 0.0556(4) 0.6808(4) 0.0416(19) Uani 1 1 d . . . . .
C37 C -0.2400(4) -0.0196(4) 0.7197(4) 0.0425(19) Uani 1 1 d . . . . .
C38 C -0.2486(6) -0.0634(6) 0.6831(5) 0.0700(15) Uani 1 1 d . . . . .
H38A H -0.2975 -0.0690 0.6862 0.084 Uiso 1 1 calc R . . . .
H38B H -0.2306 -0.1122 0.7073 0.084 Uiso 1 1 calc R . . . .
C39 C -0.2121(6) -0.0288(5) 0.6058(5) 0.0700(15) Uani 1 1 d . . . . .
H39A H -0.1638 -0.0422 0.6031 0.084 Uiso 1 1 calc R . . . .
H39B H -0.2316 -0.0498 0.5804 0.084 Uiso 1 1 calc R . . . .
C40 C -0.2147(6) 0.0490(5) 0.5689(5) 0.0700(15) Uani 1 1 d . . . . .
H40A H -0.2623 0.0621 0.5651 0.084 Uiso 1 1 calc R . . . .
H40B H -0.1871 0.0651 0.5201 0.084 Uiso 1 1 calc R . . . .
C41 C -0.1902(6) 0.0903(6) 0.6026(5) 0.0700(15) Uani 1 1 d . . . . .
H41A H -0.1399 0.0922 0.5915 0.084 Uiso 1 1 calc R . . . .
H41B H -0.2061 0.1406 0.5824 0.084 Uiso 1 1 calc R . . . .
C42 C -0.1767(4) -0.0573(5) 0.9281(4) 0.046(2) Uani 1 1 d . . . . .
C43 C -0.1338(4) 0.0066(5) 0.8825(4) 0.048(2) Uani 1 1 d . . . . .
C44 C -0.0685(5) 0.0163(6) 0.9000(5) 0.062(3) Uani 1 1 d D . . . .
H44C H -0.0299 0.0038 0.8701 0.074 Uiso 0.5 1 calc R . P A 2
H44D H -0.0624 0.0676 0.8894 0.074 Uiso 0.5 1 calc R . P A 2
H44A H -0.073(10) 0.051(11) 0.914(11) 0.074 Uiso 0.5 1 d R . P B 1
H44B H -0.029(10) 0.038(10) 0.849(10) 0.074 Uiso 0.5 1 d R . P C 1
C45 C -0.0689(11) -0.0301(9) 0.9754(8) 0.063(3) Uiso 0.5 1 d D . P D 2
H45A H -0.1047 -0.0154 1.0060 0.076 Uiso 0.5 1 calc R . P D 2
H45B H -0.0245 -0.0266 0.9859 0.076 Uiso 0.5 1 calc R . P D 2
C46 C -0.0828(8) -0.1065(10) 0.9881(12) 0.063(3) Uiso 0.5 1 d D . P D 2
H46A H -0.0722 -0.1406 1.0343 0.076 Uiso 0.5 1 calc R . P D 2
H46B H -0.0518 -0.1163 0.9506 0.076 Uiso 0.5 1 calc R . P D 2
C47 C -0.1558(5) -0.1214(5) 0.9886(5) 0.061(3) Uani 1 1 d D . . . .
H47C H -0.1585 -0.1659 0.9826 0.073 Uiso 0.5 1 calc R . P D 2
H47D H -0.1861 -0.1280 1.0342 0.073 Uiso 0.5 1 calc R . P D 2
H47A H -0.191(10) -0.118(10) 1.029(10) 0.073 Uiso 0.5 1 d R . P E 1
H47B H -0.109(11) -0.131(11) 1.023(12) 0.073 Uiso 0.5 1 d R . P F 1
C48 C -0.3256(4) -0.2518(4) 0.9525(4) 0.046(2) Uani 1 1 d . . . . .
H48 H -0.2779 -0.2458 0.9344 0.055 Uiso 1 1 calc R . . . .
C49 C -0.3617(4) -0.1905(4) 0.9408(4) 0.0441(19) Uani 1 1 d . . . . .
C50 C -0.4326(4) -0.2010(5) 0.9657(5) 0.053(2) Uani 1 1 d . . . . .
H50 H -0.4615 -0.1606 0.9561 0.063 Uiso 1 1 calc R . . . .
C51 C -0.4599(5) -0.2713(5) 1.0045(5) 0.060(2) Uani 1 1 d . . . . .
H51 H -0.5071 -0.2787 1.0250 0.072 Uiso 1 1 calc R . . . .
C52 C -0.4202(4) -0.3290(5) 1.0133(4) 0.053(2) Uani 1 1 d . . . . .
H52 H -0.4404 -0.3762 1.0378 0.064 Uiso 1 1 calc R . . . .
C53 C 0.2345(4) 0.1966(4) 0.4044(4) 0.0436(19) Uani 1 1 d . . . . .
C54 C 0.2348(4) 0.1422(4) 0.4753(4) 0.0429(19) Uani 1 1 d . . . . .
C55 C 0.1707(4) 0.1134(5) 0.5301(4) 0.051(2) Uani 1 1 d . . . . .
H55A H 0.1780 0.1054 0.5770 0.062 Uiso 1 1 calc R . . . .
H55B H 0.1576 0.0663 0.5338 0.062 Uiso 1 1 calc R . . . .
C56 C 0.1143(4) 0.1665(6) 0.5102(5) 0.070(3) Uani 1 1 d . . . . .
H56A H 0.0706 0.1427 0.5415 0.084 Uiso 1 1 calc R . . . .
H56B H 0.1222 0.2083 0.5189 0.084 Uiso 1 1 calc R . . . .
C57 C 0.1089(5) 0.1935(6) 0.4353(6) 0.079(3) Uani 1 1 d . . . . .
H57A H 0.0697 0.2256 0.4271 0.094 Uiso 1 1 calc R . . . .
H57B H 0.1001 0.1519 0.4269 0.094 Uiso 1 1 calc R . . . .
C58 C 0.1724(4) 0.2348(5) 0.3823(4) 0.051(2) Uani 1 1 d . . . . .
H58A H 0.1713 0.2394 0.3347 0.061 Uiso 1 1 calc R . . . .
H58B H 0.1733 0.2841 0.3791 0.061 Uiso 1 1 calc R . . . .
C59 C 0.4270(4) 0.1151(5) 0.2987(4) 0.050(2) Uani 1 1 d . . . . .
C60 C 0.4141(5) 0.0484(5) 0.3645(5) 0.053(2) Uani 1 1 d . . . . .
C61 C 0.4385(6) -0.0218(6) 0.3693(6) 0.0823(17) Uani 1 1 d . . . . .
H61A H 0.3997 -0.0526 0.3763 0.099 Uiso 1 1 calc R . . G .
H61B H 0.4600 -0.0463 0.4107 0.099 Uiso 1 1 calc R . . G .
C62 C 0.4915(6) -0.0121(6) 0.2998(5) 0.0823(17) Uani 1 1 d . . . H 1
H62A H 0.5347 0.0087 0.2983 0.099 Uiso 1 1 calc R . . H 1
H62B H 0.5007 -0.0597 0.2994 0.099 Uiso 1 1 calc R . . H 1
C63 C 0.4632(6) 0.0380(6) 0.2353(6) 0.0823(17) Uani 1 1 d . . . H 1
H63A H 0.4951 0.0407 0.1919 0.099 Uiso 1 1 calc R . . H 1
H63B H 0.4196 0.0171 0.2380 0.099 Uiso 1 1 calc R . . H 1
C64 C 0.4518(6) 0.1137(6) 0.2289(6) 0.0823(17) Uani 1 1 d . . . . .
H64A H 0.4949 0.1423 0.2048 0.099 Uiso 1 1 calc R . . H .
H64B H 0.4182 0.1371 0.1990 0.099 Uiso 1 1 calc R . . H .
C65 C 0.4515(4) 0.2578(5) 0.4088(4) 0.049(2) Uani 1 1 d . . . . .
C66 C 0.4595(4) 0.1914(5) 0.4678(4) 0.055(2) Uani 1 1 d . . . . .
C67 C 0.5023(6) 0.1856(6) 0.5186(6) 0.0824(18) Uani 1 1 d . . . I 1
H67A H 0.5436 0.1584 0.5117 0.099 Uiso 1 1 calc R . . I 1
H67B H 0.4765 0.1585 0.5680 0.099 Uiso 1 1 calc R . . I 1
C68 C 0.5225(6) 0.2604(6) 0.5066(6) 0.0824(18) Uani 1 1 d . . . I 1
H68A H 0.4832 0.2811 0.5279 0.099 Uiso 1 1 calc R . . I 1
H68B H 0.5596 0.2558 0.5314 0.099 Uiso 1 1 calc R . . I 1
C69 C 0.5458(6) 0.3119(6) 0.4286(6) 0.0824(18) Uani 1 1 d . . . I 1
H69A H 0.5624 0.3580 0.4242 0.099 Uiso 1 1 calc R . . I 1
H69B H 0.5840 0.2906 0.4068 0.099 Uiso 1 1 calc R . . I 1
C70 C 0.4893(6) 0.3270(6) 0.3895(6) 0.0824(18) Uani 1 1 d . . . I 1
H70A H 0.5084 0.3506 0.3377 0.099 Uiso 1 1 calc R . . I 1
H70B H 0.4573 0.3606 0.4014 0.099 Uiso 1 1 calc R . . I 1
C71 C 0.3447(4) 0.3604(4) 0.1433(4) 0.045(2) Uani 1 1 d . . . . .
H71 H 0.3162 0.3193 0.1580 0.054 Uiso 1 1 calc R . . . .
C72 C 0.3795(4) 0.3609(4) 0.1910(4) 0.046(2) Uani 1 1 d . . . . .
C73 C 0.4198(5) 0.4218(5) 0.1683(5) 0.073(3) Uani 1 1 d . . . . .
H73 H 0.4452 0.4254 0.1988 0.088 Uiso 1 1 calc R . . . .
C74 C 0.4230(6) 0.4776(6) 0.1006(5) 0.085(4) Uani 1 1 d . . . . .
H74 H 0.4512 0.5192 0.0848 0.103 Uiso 1 1 calc R . . . .
C75 C 0.3862(5) 0.4733(5) 0.0568(5) 0.065(3) Uani 1 1 d . . . . .
H75 H 0.3875 0.5126 0.0113 0.078 Uiso 1 1 calc R . . . .
C76 C 0.3619(4) -0.0481(4) 0.6141(4) 0.045(2) Uani 1 1 d . . . . .
C77 C 0.3008(4) -0.0740(4) 0.6637(4) 0.0427(19) Uani 1 1 d . . . . .
H77 H 0.2623 -0.0441 0.6570 0.051 Uiso 1 1 calc R . . . .
C78 C 0.2933(4) -0.1414(4) 0.7227(4) 0.0414(19) Uani 1 1 d . . . . .
C79 C 0.3517(4) -0.1842(4) 0.7316(4) 0.047(2) Uani 1 1 d . . . . .
H79 H 0.3488 -0.2306 0.7709 0.056 Uiso 1 1 calc R . . . .
C80 C 0.4138(4) -0.1588(5) 0.6832(4) 0.052(2) Uani 1 1 d . . . . .
H80 H 0.4529 -0.1876 0.6897 0.062 Uiso 1 1 calc R . . . .
C81 C 0.4176(4) -0.0920(4) 0.6261(4) 0.046(2) Uani 1 1 d . . . . .
H81 H 0.4601 -0.0751 0.5937 0.055 Uiso 1 1 calc R . . . .
C82 C 0.0571(4) -0.1028(4) 0.7672(4) 0.0395(18) Uani 1 1 d . . . . .
C83 C -0.0085(4) -0.1399(4) 0.8066(4) 0.0383(18) Uani 1 1 d . . . . .
C84 C -0.0741(4) -0.1047(5) 0.7894(4) 0.050(2) Uani 1 1 d . . . . .
H84A H -0.1051 -0.1406 0.7911 0.060 Uiso 1 1 calc R . . . .
H84B H -0.0962 -0.0877 0.8253 0.060 Uiso 1 1 calc R . . . .
C85 C -0.0619(5) -0.0422(7) 0.7175(6) 0.103(5) Uani 1 1 d . . . . .
H85A H -0.0572 -0.0612 0.6819 0.124 Uiso 1 1 calc R . . . .
H85B H -0.1027 -0.0120 0.7139 0.124 Uiso 1 1 calc R . . . .
C86 C -0.0040(5) 0.0034(6) 0.6990(6) 0.079(3) Uani 1 1 d . . . . .
H86A H -0.0119 0.0278 0.7305 0.095 Uiso 1 1 calc R . . . .
H86B H -0.0011 0.0415 0.6498 0.095 Uiso 1 1 calc R . . . .
C87 C 0.0639(4) -0.0328(4) 0.7033(4) 0.046(2) Uani 1 1 d . . . . .
H87A H 0.0813 -0.0406 0.6604 0.056 Uiso 1 1 calc R . . . .
H87B H 0.0969 -0.0009 0.7050 0.056 Uiso 1 1 calc R . . . .
C88 C 0.1358(4) -0.3392(4) 0.8259(4) 0.0438(19) Uani 1 1 d . . . . .
C89 C 0.0749(4) -0.3724(4) 0.8819(4) 0.044(2) Uani 1 1 d . . . . .
C90 C 0.0478(5) -0.4450(4) 0.8984(5) 0.054(2) Uani 1 1 d . . . . .
H90A H -0.0012 -0.4416 0.8976 0.064 Uiso 1 1 calc R . . . .
H90B H 0.0525 -0.4799 0.9468 0.064 Uiso 1 1 calc R . . . .
C91 C 0.0843(5) -0.4724(5) 0.8462(6) 0.066(3) Uani 1 1 d . . . . .
H91A H 0.0749 -0.5252 0.8668 0.079 Uiso 1 1 calc R . . . .
H91B H 0.0659 -0.4488 0.8025 0.079 Uiso 1 1 calc R . . . .
C92 C 0.1589(5) -0.4591(5) 0.8268(6) 0.070(3) Uani 1 1 d . . . . .
H92A H 0.1797 -0.4812 0.7948 0.084 Uiso 1 1 calc R . . . .
H92B H 0.1774 -0.4831 0.8704 0.084 Uiso 1 1 calc R . . . .
C93 C 0.1790(4) -0.3784(4) 0.7902(4) 0.049(2) Uani 1 1 d . . . . .
H93A H 0.2271 -0.3727 0.7907 0.059 Uiso 1 1 calc R . . . .
H93B H 0.1749 -0.3575 0.7400 0.059 Uiso 1 1 calc R . . . .
C94 C 0.1612(4) -0.2123(4) 0.9554(4) 0.0436(19) Uani 1 1 d . . . . .
C95 C 0.0929(4) -0.2285(4) 0.9984(4) 0.0415(19) Uani 1 1 d . . . . .
C96 C 0.0745(5) -0.2297(5) 1.0699(4) 0.058(2) Uani 1 1 d . . . . .
H96A H 0.0703 -0.2804 1.1070 0.070 Uiso 1 1 calc R . . . .
H96B H 0.0301 -0.2068 1.0754 0.070 Uiso 1 1 calc R . . . .
C97 C 0.1275(5) -0.1899(7) 1.0792(6) 0.080(3) Uani 1 1 d . . . . .
H97A H 0.1195 -0.1374 1.0546 0.096 Uiso 1 1 calc R . . . .
H97B H 0.1206 -0.2030 1.1304 0.096 Uiso 1 1 calc R . . . .
C98 C 0.1974(6) -0.2019(9) 1.0541(6) 0.102(5) Uani 1 1 d . . . . .
H98A H 0.2080 -0.2523 1.0847 0.122 Uiso 1 1 calc R . . . .
H98B H 0.2263 -0.1694 1.0601 0.122 Uiso 1 1 calc R . . . .
C99 C 0.2166(5) -0.1902(5) 0.9785(4) 0.057(2) Uani 1 1 d . . . . .
H99A H 0.2575 -0.2183 0.9724 0.069 Uiso 1 1 calc R . . . .
H99B H 0.2285 -0.1384 0.9474 0.069 Uiso 1 1 calc R . . . .
C100 C -0.1653(4) -0.3539(4) 0.9971(4) 0.0438(19) Uani 1 1 d . . . . .
H100 H -0.1495 -0.3551 0.9526 0.053 Uiso 1 1 calc R . . . .
C101 C -0.1223(4) -0.3272(4) 1.0210(4) 0.0440(19) Uani 1 1 d . . . . .
C102 C -0.1463(4) -0.3247(4) 1.0862(4) 0.046(2) Uani 1 1 d . . . . .
H102 H -0.1186 -0.3050 1.1042 0.055 Uiso 1 1 calc R . . . .
C103 C -0.2116(4) -0.3516(5) 1.1243(4) 0.050(2) Uani 1 1 d . . . . .
H103 H -0.2284 -0.3515 1.1692 0.060 Uiso 1 1 calc R . . . .
C104 C -0.2511(4) -0.3780(4) 1.0972(4) 0.045(2) Uani 1 1 d . . . . .
H104 H -0.2954 -0.3964 1.1240 0.054 Uiso 1 1 calc R . . . .
B1 B 0.1046(5) 0.4713(5) 0.2008(5) 0.043(2) Uani 1 1 d . . . . .
B2 B -0.0299(5) 0.3658(5) 0.5107(5) 0.044(2) Uani 1 1 d . . . . .
B3 B -0.1713(5) 0.1726(5) 0.7457(5) 0.048(2) Uani 1 1 d . . . . .
B4 B -0.3234(5) -0.1131(5) 0.8997(5) 0.043(2) Uani 1 1 d . . . . .
B5 B 0.3753(5) 0.2925(5) 0.2661(5) 0.046(2) Uani 1 1 d . . . . .
B6 B 0.3648(5) 0.0243(5) 0.5420(5) 0.045(2) Uani 1 1 d . . . . .
B7 B 0.2211(5) -0.1733(5) 0.7756(5) 0.042(2) Uani 1 1 d . . . . .
B8 B -0.0482(5) -0.2954(5) 0.9703(5) 0.042(2) Uani 1 1 d . . . . .
C45A C -0.0459(9) -0.0603(9) 0.9520(9) 0.063(3) Uiso 0.5 1 d D . P D 1
H45C H -0.0291 -0.0880 0.9243 0.076 Uiso 0.5 1 calc R . P D 1
H45D H -0.0073 -0.0526 0.9695 0.076 Uiso 0.5 1 calc R . P D 1
C46A C -0.0991(10) -0.1059(12) 1.0151(11) 0.063(3) Uiso 0.5 1 d D . P D 1
H46C H -0.1165 -0.0799 1.0444 0.076 Uiso 0.5 1 calc R . P D 1
H46D H -0.0795 -0.1518 1.0448 0.076 Uiso 0.5 1 calc R . P D 1
C1S C 0.2886(8) -0.2201(10) 0.5446(8) 0.121(3) Uani 1 1 d D . . . .
C2S C 0.2913(8) -0.1881(9) 0.5910(8) 0.121(3) Uani 1 1 d D . . . .
H2SA H 0.3335 -0.1593 0.5742 0.182 Uiso 1 1 calc GR . . . .
H2SB H 0.2896 -0.2263 0.6392 0.182 Uiso 1 1 calc GR . . . .
H2SC H 0.2524 -0.1566 0.5913 0.182 Uiso 1 1 calc GR . . . .
N1S N 0.2864(6) -0.2419(8) 0.5073(7) 0.121(3) Uani 1 1 d . . . . .
C17S C 0.2618(9) 0.1902(14) 0.6233(13) 0.083(4) Uani 0.5 1 d D . P . .
N9S N 0.2054(9) 0.1982(11) 0.6314(10) 0.083(4) Uani 0.5 1 d D . P . .
C18S C 0.3341(10) 0.1872(13) 0.6053(12) 0.083(4) Uani 0.5 1 d D . P . .
H18C H 0.3498 0.1463 0.6440 0.124 Uiso 0.5 1 calc R . P . .
H18D H 0.3474 0.1809 0.5616 0.124 Uiso 0.5 1 calc R . P . .
H18E H 0.3546 0.2323 0.5978 0.124 Uiso 0.5 1 calc R . P . .
F4 F 0.3220(3) -0.4638(4) 0.8434(4) 0.111(2) Uiso 1 1 d D . . . .
F3 F 0.4256(4) -0.4150(4) 0.7806(4) 0.114(2) Uiso 1 1 d D . . . .
F5 F 0.4151(5) -0.4978(5) 0.8938(5) 0.152(3) Uiso 1 1 d D . . . .
F1 F 0.3731(5) -0.3947(6) 0.8671(5) 0.120 Uiso 0.5 1 d D . P J 1
F2 F 0.3997(8) -0.5374(7) 0.8328(9) 0.121(5) Uiso 0.5 1 d D . P K 2
B9A B 0.3897(4) -0.4729(5) 0.8348(5) 0.048(4) Uiso 0.5 1 d D . P K 2
B9B B 0.3842(4) -0.4470(6) 0.8452(4) 0.048(4) Uiso 0.5 1 d D . P J 1
B10 B -0.0151(5) 0.0120(5) 0.4984(5) 0.116(2) Uiso 0.5 1 d D . P L -1
F6 F 0.0447(5) 0.0306(8) 0.4508(6) 0.116(2) Uiso 0.5 1 d D . P L -1
F7 F -0.0128(7) -0.0554(5) 0.5506(6) 0.116(2) Uiso 0.5 1 d D . P L -1
F8 F -0.0652(6) 0.0139(7) 0.4651(6) 0.116(2) Uiso 0.5 1 d D . P L -1
F9 F -0.0281(6) 0.0596(6) 0.5269(6) 0.116(2) Uiso 0.5 1 d D . P L -1
N2S N 0.4037(7) -0.1443(10) 0.9356(9) 0.068(3) Uani 0.5 1 d . . P . .
C3S C 0.3838(9) -0.1096(13) 0.8889(11) 0.068(3) Uani 0.5 1 d . . P . .
C4S C 0.3523(9) -0.0741(12) 0.8288(10) 0.068(3) Uani 0.5 1 d . . P . .
H4SA H 0.3754 -0.0872 0.7909 0.102 Uiso 0.5 1 calc GR . P . .
H4SB H 0.3558 -0.0215 0.8115 0.102 Uiso 0.5 1 calc GR . P . .
H4SC H 0.3044 -0.0894 0.8430 0.102 Uiso 0.5 1 calc GR . P . .
C7S C 0.1414(15) -0.0124(13) 0.8490(15) 0.082(4) Uani 0.5 1 d . . P . .
N4S N 0.0997(12) -0.0450(10) 0.8837(11) 0.082(4) Uani 0.5 1 d . . P . .
C5S C 0.3884(14) -0.3180(15) 0.9258(16) 0.109(5) Uani 0.5 1 d . . P . .
C6S C 0.4450(12) -0.3093(14) 0.8824(15) 0.109(5) Uani 0.5 1 d . . P . .
H6SA H 0.4385 -0.3157 0.8417 0.163 Uiso 0.5 1 calc GR . P . .
H6SB H 0.4769 -0.3450 0.9062 0.163 Uiso 0.5 1 calc GR . P . .
H6SC H 0.4633 -0.2603 0.8659 0.163 Uiso 0.5 1 calc GR . P . .
N3S N 0.3384(11) -0.3304(12) 0.9624(12) 0.109(5) Uani 0.5 1 d . . P . .
C8S C 0.1936(13) 0.0240(12) 0.7962(13) 0.082(4) Uani 0.5 1 d . . P . .
H8SA H 0.2155 0.0556 0.8090 0.123 Uiso 0.5 1 calc R . P . .
H8SB H 0.2265 -0.0104 0.7881 0.123 Uiso 0.5 1 calc R . P . .
H8SC H 0.1769 0.0533 0.7528 0.123 Uiso 0.5 1 calc R . P . .
N7S N -0.1685(10) 0.4232(12) 0.3523(11) 0.090(6) Uani 0.5 1 d . U P . .
C13S C -0.1876(12) 0.4049(13) 0.4077(15) 0.082(7) Uani 0.5 1 d . U P . .
C14S C -0.2117(12) 0.3848(14) 0.4907(14) 0.093(7) Uani 0.5 1 d . U P . .
H14A H -0.2500 0.4148 0.4976 0.140 Uiso 0.5 1 calc GR . P . .
H14B H -0.1740 0.3939 0.5078 0.140 Uiso 0.5 1 calc GR . P . .
H14C H -0.2259 0.3336 0.5173 0.140 Uiso 0.5 1 calc GR . P . .
C12S C -0.281(2) 0.395(2) 0.872(2) 0.065(6) Uani 0.25 1 d . . P . .
H12C H -0.2634 0.3650 0.9150 0.097 Uiso 0.25 1 calc R . P . .
H12D H -0.2515 0.3919 0.8311 0.097 Uiso 0.25 1 calc R . P . .
H12E H -0.2827 0.4454 0.8652 0.097 Uiso 0.25 1 calc R . P . .
C11S C -0.343(2) 0.372(2) 0.881(2) 0.065(6) Uani 0.25 1 d . U P . .
N6S N -0.3941(17) 0.3628(17) 0.8744(17) 0.065(6) Uani 0.25 1 d . . P . .
B11 B 0.4085(6) 0.1580(8) 0.7656(6) 0.120 Uiso 0.5 1 d D . P . .
F10 F 0.4675(6) 0.1287(7) 0.7828(7) 0.120 Uiso 0.5 1 d D . P . .
F11 F 0.4248(7) 0.2120(6) 0.6994(5) 0.120 Uiso 0.5 1 d D . P . .
F12 F 0.3686(6) 0.1119(6) 0.7698(7) 0.120 Uiso 0.5 1 d D . P . .
F13 F 0.3825(6) 0.1888(7) 0.8086(6) 0.120 Uiso 0.5 1 d D . P . .
C9S C 0.2965(12) -0.0032(14) 0.9606(14) 0.086(4) Uani 0.5 1 d . . P . .
C10S C 0.3525(11) 0.0337(13) 0.9470(13) 0.086(4) Uani 0.5 1 d . . P . .
H10C H 0.3901 0.0004 0.9576 0.128 Uiso 0.5 1 calc R . P . .
H10D H 0.3630 0.0686 0.8968 0.128 Uiso 0.5 1 calc R . P . .
H10E H 0.3461 0.0595 0.9766 0.128 Uiso 0.5 1 calc R . P . .
C15S C -0.3630(19) 0.2110(15) 0.6710(19) 0.056(5) Uani 0.25 1 d D U P . .
N5S N 0.2468(10) -0.0216(11) 0.9678(11) 0.086(4) Uani 0.5 1 d . . P . .
N8S N -0.3317(15) 0.2524(17) 0.6521(15) 0.056(5) Uani 0.25 1 d . . P . .
C16S C -0.3854(18) 0.1347(16) 0.6940(18) 0.056(5) Uani 0.25 1 d D . P . .
H16C H -0.4348 0.1297 0.7116 0.084 Uiso 0.25 1 calc R . P . .
H16D H -0.3730 0.1229 0.6536 0.084 Uiso 0.25 1 calc R . P . .
H16E H -0.3631 0.1017 0.7320 0.084 Uiso 0.25 1 calc R . P . .


_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
Pd1 N25 2.032(7) . ?
Pd1 N26 2.005(7) 2_556 ?
Pd1 N27 2.018(7) . ?
Pd1 N28 2.016(7) 2_556 ?
Fe1 N1 1.920(7) . ?
Fe1 N2 1.889(7) . ?
Fe1 N3 1.905(7) . ?
Fe1 N4 1.919(6) . ?
Fe1 N5 1.915(7) . ?
Fe1 N6 1.899(7) . ?
Fe2 N7 1.891(7) . ?
Fe2 N8 1.915(7) . ?
Fe2 N9 1.896(6) . ?
Fe2 N10 1.905(7) . ?
Fe2 N11 1.909(7) . ?
Fe2 N12 1.903(7) . ?
Fe3 N13 1.894(7) . ?
Fe3 N14 1.909(6) . ?
Fe3 N15 1.909(7) . ?
Fe3 N16 1.893(7) . ?
Fe3 N17 1.909(7) . ?
Fe3 N18 1.903(7) . ?
Fe4 N19 1.910(6) . ?
Fe4 N20 1.902(7) . ?
Fe4 N21 1.890(7) . ?
Fe4 N22 1.903(7) . ?
Fe4 N23 1.904(7) . ?
Fe4 N24 1.905(7) . ?
O1 N1 1.386(8) . ?
O1 B1 1.470(11) . ?
O2 N2 1.384(8) . ?
O2 B2 1.503(11) . ?
O3 N3 1.393(7) . ?
O3 B1 1.508(11) . ?
O4 N4 1.368(8) . ?
O4 B2 1.489(11) . ?
O5 N5 1.374(8) . ?
O5 B1 1.490(11) . ?
O6 N6 1.391(8) . ?
O6 B2 1.512(11) . ?
O7 N7 1.386(8) . ?
O7 B3 1.497(11) . ?
O8 N8 1.378(8) . ?
O8 B4 1.474(11) . ?
O9 N9 1.383(8) . ?
O9 B3 1.481(11) . ?
O10 N10 1.392(8) . ?
O10 B4 1.518(10) . ?
O11 N11 1.395(8) . ?
O11 B3 1.503(12) . ?
O12 N12 1.392(8) . ?
O12 B4 1.466(11) . ?
O13 N13 1.389(8) . ?
O13 B5 1.514(11) . ?
O14 N14 1.367(8) . ?
O14 B6 1.495(11) . ?
O15 N15 1.382(8) . ?
O15 B5 1.494(11) . ?
O16 N16 1.387(8) . ?
O16 B6 1.492(11) . ?
O17 N17 1.375(8) . ?
O17 B5 1.468(11) . ?
O18 N18 1.374(8) . ?
O18 B6 1.522(10) . ?
O19 N19 1.374(7) . ?
O19 B7 1.483(10) . ?
O20 N20 1.395(7) . ?
O20 B8 1.491(10) . ?
O21 N21 1.392(7) . ?
O21 B7 1.499(11) . ?
O22 N22 1.402(8) . ?
O22 B8 1.465(11) . ?
O23 N23 1.386(7) . ?
O23 B7 1.507(10) . ?
O24 N24 1.399(8) . ?
O24 B8 1.485(11) . ?
N1 C1 1.298(10) . ?
N2 C2 1.293(10) . ?
N3 C7 1.308(10) . ?
N4 C8 1.278(10) . ?
N5 C14 1.299(10) . ?
N6 C13 1.306(10) . ?
N7 C30 1.307(10) . ?
N8 C31 1.288(10) . ?
N9 C36 1.297(10) . ?
N10 C37 1.300(10) . ?
N11 C43 1.282(10) . ?
N12 C42 1.308(10) . ?
N13 C53 1.326(10) . ?
N14 C54 1.299(10) . ?
N15 C59 1.281(11) . ?
N16 C60 1.301(11) . ?
N17 C65 1.314(10) . ?
N18 C66 1.337(11) . ?
N19 C82 1.302(10) . ?
N20 C83 1.297(10) . ?
N21 C88 1.312(10) . ?
N22 C89 1.292(10) . ?
N23 C94 1.284(10) . ?
N24 C95 1.297(10) . ?
N25 C19 1.337(9) . ?
N25 C23 1.337(10) . ?
N26 Pd1 2.005(7) 2_556 ?
N26 C48 1.365(10) . ?
N26 C52 1.363(10) . ?
N27 C71 1.349(10) . ?
N27 C75 1.341(11) . ?
N28 Pd1 2.016(7) 2_556 ?
N28 C100 1.365(9) . ?
N28 C104 1.355(10) . ?
C1 C2 1.423(11) . ?
C1 C6 1.472(12) . ?
C2 C3 1.512(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.454(10) . ?
C7 C12 1.461(11) . ?
C8 C9 1.521(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.483(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.442(11) . ?
C13 C18 1.499(12) . ?
C14 C15 1.500(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.536(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.364(11) . ?
C20 C21 1.387(11) . ?
C20 B1 1.620(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.348(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(11) . ?
C24 C29 1.365(11) . ?
C24 B2 1.591(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(11) . ?
C26 C27 1.372(11) . ?
C26 B3 1.611(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.444(11) . ?
C30 C35 1.482(11) . ?
C31 C32 1.488(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.537(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.459(11) . ?
C36 C41 1.484(11) . ?
C37 C38 1.476(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.443(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.507(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.447(12) . ?
C42 C47 1.501(12) . ?
C43 C44 1.503(13) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 H44A 0.9(2) . ?
C44 H44B 1.1(2) . ?
C44 C45 1.470(15) . ?
C44 C45A 1.583(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(15) . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 H47A 1.0(2) . ?
C47 H47B 1.3(2) . ?
C47 C46A 1.501(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(11) . ?
C49 C50 1.410(11) . ?
C49 B4 1.597(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.348(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.437(11) . ?
C53 C58 1.487(11) . ?
C54 C55 1.493(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.480(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.456(11) . ?
C59 C64 1.485(13) . ?
C60 C61 1.459(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.571(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.520(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.509(15) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.423(12) . ?
C65 C70 1.514(12) . ?
C66 C67 1.500(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.521(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.517(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.502(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71 0.9500 . ?
C71 C72 1.373(11) . ?
C72 C73 1.382(12) . ?
C72 B5 1.592(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(13) . ?
C74 H74 0.9500 . ?
C74 C75 1.362(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.396(10) . ?
C76 C81 1.388(11) . ?
C76 B6 1.597(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(10) . ?
C78 C79 1.416(11) . ?
C78 B7 1.610(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.400(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.371(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.460(10) . ?
C82 C87 1.475(10) . ?
C83 C84 1.503(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.489(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.428(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.514(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.471(10) . ?
C88 C93 1.467(11) . ?
C89 C90 1.493(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.500(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.485(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.532(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.446(11) . ?
C94 C99 1.497(11) . ?
C95 C96 1.488(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.495(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.440(15) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.495(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H100 0.9500 . ?
C100 C101 1.360(11) . ?
C101 C102 1.400(11) . ?
C101 B8 1.626(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(11) . ?
C103 H103 0.9500 . ?
C103 C104 1.354(11) . ?
C104 H104 0.9500 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.498(17) . ?
C46A H47B 0.5(2) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C1S C2S 1.432(14) . ?
C1S N1S 1.091(15) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C17S N9S 1.125(16) . ?
C17S C18S 1.429(17) . ?
C18S H18C 0.9800 . ?
C18S H18D 0.9800 . ?
C18S H18E 0.9800 . ?
F4 B9A 1.349(5) . ?
F4 B9B 1.343(5) . ?
F3 B9A 1.351(5) . ?
F3 B9B 1.345(5) . ?
F5 B9A 1.347(5) . ?
F5 B9B 1.343(5) . ?
F1 B9B 1.344(5) . ?
F2 B9A 1.349(5) . ?
B10 F6 1.350(5) . ?
B10 F7 1.350(5) . ?
B10 F8 1.354(5) . ?
B10 F9 1.354(5) . ?
N2S C3S 1.09(2) . ?
C3S C4S 1.44(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C7S N4S 1.04(3) . ?
C7S C8S 1.34(3) . ?
C5S C6S 1.27(3) . ?
C5S N3S 1.10(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N7S C13S 1.06(3) . ?
C13S C14S 1.61(4) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S C11S 1.32(5) . ?
C11S N6S 1.11(4) . ?
B11 F10 1.348(5) . ?
B11 F11 1.347(5) . ?
B11 F12 1.252(17) . ?
B11 F13 1.338(17) . ?
C9S C10S 1.32(3) . ?
C9S N5S 1.05(3) . ?
C10S H10C 0.9800 . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?
C15S N8S 0.98(4) . ?
C15S C16S 1.496(5) . ?
C16S H16C 0.9800 . ?
C16S H16D 0.9800 . ?
C16S H16E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N26 Pd1 N25 173.7(2) 2_556 . ?
N26 Pd1 N27 89.0(3) 2_556 . ?
N26 Pd1 N28 89.8(3) 2_556 2_556 ?
N27 Pd1 N25 88.6(3) . . ?
N28 Pd1 N25 92.0(3) 2_556 . ?
N28 Pd1 N27 173.6(2) 2_556 . ?
N1 Fe1 N4 117.6(3) . . ?
N2 Fe1 N1 77.9(3) . . ?
N2 Fe1 N3 146.5(3) . . ?
N2 Fe1 N4 84.8(3) . . ?
N2 Fe1 N5 120.5(3) . . ?
N2 Fe1 N6 87.1(3) . . ?
N3 Fe1 N1 85.0(3) . . ?
N3 Fe1 N4 78.0(3) . . ?
N3 Fe1 N5 86.6(3) . . ?
N5 Fe1 N1 87.2(3) . . ?
N5 Fe1 N4 149.0(3) . . ?
N6 Fe1 N1 149.8(3) . . ?
N6 Fe1 N3 119.7(3) . . ?
N6 Fe1 N4 86.4(3) . . ?
N6 Fe1 N5 78.0(3) . . ?
N7 Fe2 N8 78.3(3) . . ?
N7 Fe2 N9 86.8(3) . . ?
N7 Fe2 N10 150.6(3) . . ?
N7 Fe2 N11 86.5(3) . . ?
N7 Fe2 N12 116.9(3) . . ?
N9 Fe2 N8 116.0(3) . . ?
N9 Fe2 N10 77.8(3) . . ?
N9 Fe2 N11 87.3(3) . . ?
N9 Fe2 N12 150.6(3) . . ?
N10 Fe2 N8 86.1(3) . . ?
N10 Fe2 N11 117.2(3) . . ?
N11 Fe2 N8 151.0(3) . . ?
N12 Fe2 N8 87.1(3) . . ?
N12 Fe2 N10 86.6(3) . . ?
N12 Fe2 N11 77.8(3) . . ?
N13 Fe3 N14 78.6(3) . . ?
N13 Fe3 N15 85.9(3) . . ?
N13 Fe3 N16 116.4(3) . . ?
N13 Fe3 N17 86.6(3) . . ?
N13 Fe3 N18 151.6(3) . . ?
N15 Fe3 N14 150.2(3) . . ?
N16 Fe3 N14 86.4(3) . . ?
N16 Fe3 N15 77.8(3) . . ?
N16 Fe3 N17 150.5(3) . . ?
N16 Fe3 N18 86.2(3) . . ?
N17 Fe3 N14 117.7(3) . . ?
N17 Fe3 N15 86.3(3) . . ?
N18 Fe3 N14 86.4(3) . . ?
N18 Fe3 N15 117.1(3) . . ?
N18 Fe3 N17 79.2(3) . . ?
N20 Fe4 N19 77.7(3) . . ?
N20 Fe4 N23 148.0(3) . . ?
N20 Fe4 N24 86.0(3) . . ?
N21 Fe4 N19 86.9(3) . . ?
N21 Fe4 N20 118.1(3) . . ?
N21 Fe4 N22 78.1(3) . . ?
N21 Fe4 N23 87.2(3) . . ?
N21 Fe4 N24 150.4(3) . . ?
N22 Fe4 N19 150.0(3) . . ?
N22 Fe4 N20 86.6(3) . . ?
N22 Fe4 N23 119.5(3) . . ?
N22 Fe4 N24 87.2(3) . . ?
N23 Fe4 N19 85.1(3) . . ?
N23 Fe4 N24 77.8(3) . . ?
N24 Fe4 N19 116.6(3) . . ?
N1 O1 B1 111.0(6) . . ?
N2 O2 B2 111.5(6) . . ?
N3 O3 B1 109.1(6) . . ?
N4 O4 B2 113.7(6) . . ?
N5 O5 B1 112.4(6) . . ?
N6 O6 B2 111.8(6) . . ?
N7 O7 B3 111.2(6) . . ?
N8 O8 B4 111.5(6) . . ?
N9 O9 B3 112.7(6) . . ?
N10 O10 B4 109.6(6) . . ?
N11 O11 B3 112.2(6) . . ?
N12 O12 B4 111.9(6) . . ?
N13 O13 B5 110.4(6) . . ?
N14 O14 B6 112.7(6) . . ?
N15 O15 B5 112.2(6) . . ?
N16 O16 B6 112.5(6) . . ?
N17 O17 B5 111.1(6) . . ?
N18 O18 B6 110.8(6) . . ?
N19 O19 B7 112.1(5) . . ?
N20 O20 B8 110.5(6) . . ?
N21 O21 B7 111.1(6) . . ?
N22 O22 B8 110.9(6) . . ?
N23 O23 B7 110.7(6) . . ?
N24 O24 B8 110.5(6) . . ?
O1 N1 Fe1 123.6(5) . . ?
C1 N1 Fe1 119.0(6) . . ?
C1 N1 O1 116.7(7) . . ?
O2 N2 Fe1 124.6(5) . . ?
C2 N2 Fe1 118.8(6) . . ?
C2 N2 O2 115.6(7) . . ?
O3 N3 Fe1 124.8(5) . . ?
C7 N3 Fe1 120.0(5) . . ?
C7 N3 O3 114.1(6) . . ?
O4 N4 Fe1 123.2(5) . . ?
C8 N4 Fe1 118.6(5) . . ?
C8 N4 O4 117.5(6) . . ?
O5 N5 Fe1 122.5(5) . . ?
C14 N5 Fe1 118.7(5) . . ?
C14 N5 O5 117.4(6) . . ?
O6 N6 Fe1 124.2(5) . . ?
C13 N6 Fe1 119.7(6) . . ?
C13 N6 O6 115.4(7) . . ?
O7 N7 Fe2 123.7(5) . . ?
C30 N7 Fe2 119.7(6) . . ?
C30 N7 O7 115.3(7) . . ?
O8 N8 Fe2 122.9(5) . . ?
C31 N8 Fe2 118.3(6) . . ?
C31 N8 O8 117.5(6) . . ?
O9 N9 Fe2 122.7(5) . . ?
C36 N9 Fe2 120.2(5) . . ?
C36 N9 O9 116.0(6) . . ?
O10 N10 Fe2 124.0(5) . . ?
C37 N10 Fe2 119.9(5) . . ?
C37 N10 O10 115.0(7) . . ?
O11 N11 Fe2 122.1(5) . . ?
C43 N11 Fe2 119.6(6) . . ?
C43 N11 O11 117.3(7) . . ?
O12 N12 Fe2 122.4(5) . . ?
C42 N12 Fe2 119.4(5) . . ?
C42 N12 O12 117.0(7) . . ?
O13 N13 Fe3 124.0(5) . . ?
C53 N13 Fe3 118.8(5) . . ?
C53 N13 O13 115.9(6) . . ?
O14 N14 Fe3 123.3(5) . . ?
C54 N14 Fe3 118.8(5) . . ?
C54 N14 O14 116.8(6) . . ?
O15 N15 Fe3 122.6(5) . . ?
C59 N15 Fe3 119.6(5) . . ?
C59 N15 O15 116.7(7) . . ?
O16 N16 Fe3 123.5(5) . . ?
C60 N16 Fe3 119.9(6) . . ?
C60 N16 O16 115.1(7) . . ?
O17 N17 Fe3 123.8(5) . . ?
C65 N17 Fe3 117.9(5) . . ?
C65 N17 O17 117.2(7) . . ?
O18 N18 Fe3 124.9(5) . . ?
C66 N18 Fe3 118.0(6) . . ?
C66 N18 O18 116.0(7) . . ?
O19 N19 Fe4 123.5(5) . . ?
C82 N19 Fe4 120.2(5) . . ?
C82 N19 O19 115.4(6) . . ?
O20 N20 Fe4 123.2(5) . . ?
C83 N20 Fe4 119.9(5) . . ?
C83 N20 O20 115.8(6) . . ?
O21 N21 Fe4 124.0(5) . . ?
C88 N21 Fe4 120.5(5) . . ?
C88 N21 O21 114.6(6) . . ?
O22 N22 Fe4 123.0(5) . . ?
C89 N22 Fe4 119.7(5) . . ?
C89 N22 O22 115.8(6) . . ?
O23 N23 Fe4 123.8(5) . . ?
C94 N23 Fe4 119.4(5) . . ?
C94 N23 O23 115.7(6) . . ?
O24 N24 Fe4 123.4(5) . . ?
C95 N24 Fe4 119.6(5) . . ?
C95 N24 O24 116.4(6) . . ?
C19 N25 Pd1 117.2(5) . . ?
C19 N25 C23 119.3(7) . . ?
C23 N25 Pd1 123.5(5) . . ?
C48 N26 Pd1 118.5(5) . 2_556 ?
C52 N26 Pd1 123.9(6) . 2_556 ?
C52 N26 C48 116.6(7) . . ?
C71 N27 Pd1 117.5(6) . . ?
C75 N27 Pd1 124.2(6) . . ?
C75 N27 C71 118.3(8) . . ?
C100 N28 Pd1 118.4(6) . 2_556 ?
C104 N28 Pd1 123.8(5) . 2_556 ?
C104 N28 C100 117.1(7) . . ?
N1 C1 C2 110.7(7) . . ?
N1 C1 C6 126.2(8) . . ?
C2 C1 C6 123.1(8) . . ?
N2 C2 C1 113.1(8) . . ?
N2 C2 C3 124.8(8) . . ?
C1 C2 C3 122.1(8) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.2(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 113.2(9) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.7(9) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 C5 110.9(8) . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C8 109.6(7) . . ?
N3 C7 C12 127.3(7) . . ?
C8 C7 C12 123.1(7) . . ?
N4 C8 C7 113.4(7) . . ?
N4 C8 C9 124.9(7) . . ?
C7 C8 C9 121.7(7) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 110.0(7) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.5(8) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.2(9) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C7 C12 C11 112.1(7) . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N6 C13 C14 111.0(8) . . ?
N6 C13 C18 127.1(8) . . ?
C14 C13 C18 121.9(8) . . ?
N5 C14 C13 112.0(7) . . ?
N5 C14 C15 125.3(7) . . ?
C13 C14 C15 122.7(8) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.1(7) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.4(8) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.0(9) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 C17 110.0(8) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N25 C19 H19 117.8 . . ?
N25 C19 C20 124.3(7) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C21 115.6(7) . . ?
C19 C20 B1 119.9(7) . . ?
C21 C20 B1 124.4(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 H22 119.8 . . ?
N25 C23 C22 120.3(7) . . ?
N25 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 B2 120.2(7) . . ?
C29 C24 C25 118.2(7) . . ?
C29 C24 B2 121.4(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 B3 118.9(7) . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 B3 122.1(7) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(8) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 122.2(8) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N7 C30 C31 110.4(7) . . ?
N7 C30 C35 126.6(8) . . ?
C31 C30 C35 123.0(7) . . ?
N8 C31 C30 112.7(7) . . ?
N8 C31 C32 126.0(8) . . ?
C30 C31 C32 121.1(8) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C31 C32 C33 112.6(8) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 112.6(8) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.5(8) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C30 C35 C34 111.6(8) . . ?
C30 C35 H35A 109.3 . . ?
C30 C35 H35B 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
N9 C36 C37 110.9(7) . . ?
N9 C36 C41 127.1(7) . . ?
C37 C36 C41 122.0(7) . . ?
N10 C37 C36 110.7(7) . . ?
N10 C37 C38 127.2(7) . . ?
C36 C37 C38 122.1(7) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.8(8) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 C38 116.2(9) . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C39 C40 C41 115.6(9) . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C36 C41 C40 111.1(7) . . ?
C36 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N12 C42 C43 110.8(7) . . ?
N12 C42 C47 125.8(8) . . ?
C43 C42 C47 123.4(8) . . ?
N11 C43 C42 111.9(8) . . ?
N11 C43 C44 127.7(8) . . ?
C42 C43 C44 120.4(8) . . ?
C43 C44 H44C 109.5 . . ?
C43 C44 H44D 109.5 . . ?
C43 C44 H44A 109(10) . . ?
C43 C44 H44B 108(10) . . ?
C43 C44 C45A 108.7(10) . . ?
H44C C44 H44D 108.1 . . ?
H44A C44 H44B 105(10) . . ?
C45 C44 C43 110.7(11) . . ?
C45 C44 H44C 109.5 . . ?
C45 C44 H44D 109.5 . . ?
C45A C44 H44A 117(10) . . ?
C45A C44 H44B 109(10) . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C44 C45 C46 106.2(15) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C45 C46 C47 114.3(15) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C42 C47 C46 107.3(10) . . ?
C42 C47 H47C 110.2 . . ?
C42 C47 H47D 110.2 . . ?
C42 C47 H47A 98(10) . . ?
C42 C47 H47B 133(9) . . ?
C42 C47 C46A 114.7(11) . . ?
C46 C47 H47C 110.2 . . ?
C46 C47 H47D 110.2 . . ?
H47C C47 H47D 108.5 . . ?
H47A C47 H47B 91(10) . . ?
C46A C47 H47A 92(10) . . ?
C46A C47 H47B 19(9) . . ?
N26 C48 H48 117.0 . . ?
C49 C48 N26 126.0(8) . . ?
C49 C48 H48 117.0 . . ?
C48 C49 C50 115.6(7) . . ?
C48 C49 B4 120.0(7) . . ?
C50 C49 B4 124.4(7) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.1(8) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(8) . . ?
C52 C51 H51 119.5 . . ?
N26 C52 H52 119.3 . . ?
C51 C52 N26 121.4(8) . . ?
C51 C52 H52 119.3 . . ?
N13 C53 C54 111.1(7) . . ?
N13 C53 C58 125.6(7) . . ?
C54 C53 C58 123.2(7) . . ?
N14 C54 C53 112.2(7) . . ?
N14 C54 C55 125.9(7) . . ?
C53 C54 C55 121.9(7) . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C54 C55 C56 110.0(7) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.7(9) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C56 C57 C58 113.3(8) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C53 C58 C57 110.6(7) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
N15 C59 C60 111.5(8) . . ?
N15 C59 C64 127.4(8) . . ?
C60 C59 C64 121.2(9) . . ?
N16 C60 C59 110.4(8) . . ?
N16 C60 C61 126.3(8) . . ?
C59 C60 C61 123.2(8) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 C62 110.5(9) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 C61 109.4(9) . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.5(10) . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C59 C64 C63 112.9(9) . . ?
C59 C64 H64A 109.0 . . ?
C59 C64 H64B 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N17 C65 C66 112.8(7) . . ?
N17 C65 C70 124.6(8) . . ?
C66 C65 C70 122.5(8) . . ?
N18 C66 C65 111.5(8) . . ?
N18 C66 C67 125.7(8) . . ?
C65 C66 C67 122.8(8) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 C68 110.5(8) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C67 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 C67 112.8(10) . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111.6(9) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C65 C70 H70A 109.4 . . ?
C65 C70 H70B 109.4 . . ?
C69 C70 C65 111.0(8) . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
N27 C71 H71 117.7 . . ?
N27 C71 C72 124.7(8) . . ?
C72 C71 H71 117.7 . . ?
C71 C72 C73 116.0(8) . . ?
C71 C72 B5 120.5(7) . . ?
C73 C72 B5 123.4(8) . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(9) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.6(9) . . ?
C75 C74 H74 119.7 . . ?
N27 C75 C74 120.6(8) . . ?
N27 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C77 C76 B6 120.9(7) . . ?
C81 C76 C77 117.2(7) . . ?
C81 C76 B6 121.5(7) . . ?
C76 C77 H77 118.3 . . ?
C78 C77 C76 123.3(7) . . ?
C78 C77 H77 118.3 . . ?
C77 C78 C79 116.9(7) . . ?
C77 C78 B7 122.7(7) . . ?
C79 C78 B7 120.2(7) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.7(7) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.5(8) . . ?
C81 C80 H80 120.3 . . ?
C76 C81 H81 118.8 . . ?
C80 C81 C76 122.4(7) . . ?
C80 C81 H81 118.8 . . ?
N19 C82 C83 110.3(7) . . ?
N19 C82 C87 127.1(7) . . ?
C83 C82 C87 122.5(7) . . ?
N20 C83 C82 111.5(7) . . ?
N20 C83 C84 126.9(7) . . ?
C82 C83 C84 121.6(7) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C85 C84 C83 110.9(7) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C84 C85 H85A 108.2 . . ?
C84 C85 H85B 108.2 . . ?
H85A C85 H85B 107.4 . . ?
C86 C85 C84 116.3(10) . . ?
C86 C85 H85A 108.2 . . ?
C86 C85 H85B 108.2 . . ?
C85 C86 H86A 108.1 . . ?
C85 C86 H86B 108.1 . . ?
C85 C86 C87 116.8(9) . . ?
H86A C86 H86B 107.3 . . ?
C87 C86 H86A 108.1 . . ?
C87 C86 H86B 108.1 . . ?
C82 C87 C86 110.5(7) . . ?
C82 C87 H87A 109.6 . . ?
C82 C87 H87B 109.6 . . ?
C86 C87 H87A 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
N21 C88 C89 109.5(7) . . ?
N21 C88 C93 127.8(7) . . ?
C93 C88 C89 122.7(7) . . ?
N22 C89 C88 111.4(7) . . ?
N22 C89 C90 127.4(7) . . ?
C88 C89 C90 121.3(8) . . ?
C89 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
C89 C90 C91 112.0(7) . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
C90 C91 H91A 108.9 . . ?
C90 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C92 C91 C90 113.6(9) . . ?
C92 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
C91 C92 H92A 109.0 . . ?
C91 C92 H92B 109.0 . . ?
C91 C92 C93 113.1(8) . . ?
H92A C92 H92B 107.8 . . ?
C93 C92 H92A 109.0 . . ?
C93 C92 H92B 109.0 . . ?
C88 C93 C92 111.1(7) . . ?
C88 C93 H93A 109.4 . . ?
C88 C93 H93B 109.4 . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
N23 C94 C95 112.0(7) . . ?
N23 C94 C99 126.7(7) . . ?
C95 C94 C99 121.2(7) . . ?
N24 C95 C94 110.8(7) . . ?
N24 C95 C96 126.5(7) . . ?
C94 C95 C96 122.7(7) . . ?
C95 C96 H96A 109.6 . . ?
C95 C96 H96B 109.6 . . ?
C95 C96 C97 110.4(7) . . ?
H96A C96 H96B 108.1 . . ?
C97 C96 H96A 109.6 . . ?
C97 C96 H96B 109.6 . . ?
C96 C97 H97A 108.0 . . ?
C96 C97 H97B 108.0 . . ?
H97A C97 H97B 107.2 . . ?
C98 C97 C96 117.3(10) . . ?
C98 C97 H97A 108.0 . . ?
C98 C97 H97B 108.0 . . ?
C97 C98 H98A 108.3 . . ?
C97 C98 H98B 108.3 . . ?
C97 C98 C99 115.9(10) . . ?
H98A C98 H98B 107.4 . . ?
C99 C98 H98A 108.3 . . ?
C99 C98 H98B 108.3 . . ?
C94 C99 H99A 109.0 . . ?
C94 C99 H99B 109.0 . . ?
C98 C99 C94 113.0(7) . . ?
C98 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
N28 C100 H100 118.0 . . ?
C101 C100 N28 124.0(8) . . ?
C101 C100 H100 118.0 . . ?
C100 C101 C102 117.7(7) . . ?
C100 C101 B8 118.4(7) . . ?
C102 C101 B8 123.8(8) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 C101 118.9(8) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(8) . . ?
C104 C103 H103 120.1 . . ?
N28 C104 H104 118.8 . . ?
C103 C104 N28 122.4(7) . . ?
C103 C104 H104 118.8 . . ?
O1 B1 O3 111.4(7) . . ?
O1 B1 O5 111.7(7) . . ?
O1 B1 C20 109.3(7) . . ?
O3 B1 C20 107.3(7) . . ?
O5 B1 O3 111.0(7) . . ?
O5 B1 C20 105.9(7) . . ?
O2 B2 O6 109.4(6) . . ?
O2 B2 C24 106.9(7) . . ?
O4 B2 O2 109.7(7) . . ?
O4 B2 O6 109.8(7) . . ?
O4 B2 C24 110.6(7) . . ?
O6 B2 C24 110.4(7) . . ?
O7 B3 O11 109.1(7) . . ?
O7 B3 C26 108.1(7) . . ?
O9 B3 O7 111.1(8) . . ?
O9 B3 O11 110.2(7) . . ?
O9 B3 C26 107.8(7) . . ?
O11 B3 C26 110.5(8) . . ?
O8 B4 O10 110.4(6) . . ?
O8 B4 C49 109.8(7) . . ?
O10 B4 C49 106.4(7) . . ?
O12 B4 O8 112.3(7) . . ?
O12 B4 O10 111.0(7) . . ?
O12 B4 C49 106.7(7) . . ?
O13 B5 C72 108.6(7) . . ?
O15 B5 O13 108.8(7) . . ?
O15 B5 C72 105.7(7) . . ?
O17 B5 O13 110.9(7) . . ?
O17 B5 O15 112.2(7) . . ?
O17 B5 C72 110.4(7) . . ?
O14 B6 O18 109.3(7) . . ?
O14 B6 C76 109.9(6) . . ?
O16 B6 O14 110.7(7) . . ?
O16 B6 O18 109.6(6) . . ?
O16 B6 C76 107.5(7) . . ?
O18 B6 C76 109.8(7) . . ?
O19 B7 O21 111.4(7) . . ?
O19 B7 O23 110.4(7) . . ?
O19 B7 C78 108.9(6) . . ?
O21 B7 O23 110.0(6) . . ?
O21 B7 C78 107.3(7) . . ?
O23 B7 C78 108.7(7) . . ?
O20 B8 C101 105.9(7) . . ?
O22 B8 O20 110.9(6) . . ?
O22 B8 O24 112.7(7) . . ?
O22 B8 C101 107.6(7) . . ?
O24 B8 O20 111.1(7) . . ?
O24 B8 C101 108.3(6) . . ?
C44 C45A H45C 108.2 . . ?
C44 C45A H45D 108.2 . . ?
H45C C45A H45D 107.3 . . ?
C46A C45A C44 116.5(15) . . ?
C46A C45A H45C 108.2 . . ?
C46A C45A H45D 108.2 . . ?
C47 C46A H47B 55(10) . . ?
C47 C46A H46C 110.1 . . ?
C47 C46A H46D 110.1 . . ?
H47B C46A H46C 119.4 . . ?
H47B C46A H46D 55.6 . . ?
C45A C46A C47 108.1(15) . . ?
C45A C46A H47B 131(10) . . ?
C45A C46A H46C 110.1 . . ?
C45A C46A H46D 110.1 . . ?
H46C C46A H46D 108.4 . . ?
N1S C1S C2S 177(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N9S C17S C18S 173(3) . . ?
C17S C18S H18C 109.5 . . ?
C17S C18S H18D 109.5 . . ?
C17S C18S H18E 109.5 . . ?
H18C C18S H18D 109.5 . . ?
H18C C18S H18E 109.5 . . ?
H18D C18S H18E 109.5 . . ?
F4 B9A F3 112.9(8) . . ?
F5 B9A F4 116.5(8) . . ?
F5 B9A F3 112.3(8) . . ?
F5 B9A F2 90.5(9) . . ?
F2 B9A F4 105.4(10) . . ?
F2 B9A F3 117.5(11) . . ?
F4 B9B F3 113.6(8) . . ?
F4 B9B F5 117.2(8) . . ?
F4 B9B F1 103.7(6) . . ?
F5 B9B F3 112.9(8) . . ?
F5 B9B F1 103.2(6) . . ?
F1 B9B F3 104.1(6) . . ?
F6 B10 F8 109.3(4) . . ?
F6 B10 F9 109.2(4) . . ?
F7 B10 F6 110.3(4) . . ?
F7 B10 F8 109.2(4) . . ?
F7 B10 F9 109.3(4) . . ?
F9 B10 F8 109.4(4) . . ?
N2S C3S C4S 171(2) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N4S C7S C8S 169(3) . . ?
N3S C5S C6S 174(4) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N7S C13S C14S 173(3) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
H12C C12S H12D 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
N6S C11S C12S 166(5) . . ?
F11 B11 F10 106.3(7) . . ?
F12 B11 F10 111.9(9) . . ?
F12 B11 F11 112.1(9) . . ?
F12 B11 F13 112.6(8) . . ?
F13 B11 F10 106.9(9) . . ?
F13 B11 F11 106.7(9) . . ?
N5S C9S C10S 167(3) . . ?
C9S C10S H10C 109.5 . . ?
C9S C10S H10D 109.5 . . ?
C9S C10S H10E 109.5 . . ?
H10C C10S H10D 109.5 . . ?
H10C C10S H10E 109.5 . . ?
H10D C10S H10E 109.5 . . ?
N8S C15S C16S 158(4) . . ?
C15S C16S H16C 109.5 . . ?
C15S C16S H16D 109.5 . . ?
C15S C16S H16E 109.5 . . ?
H16C C16S H16D 109.5 . . ?
H16C C16S H16E 109.5 . . ?
H16D C16S H16E 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
Pd1 N25 C19 C20 179.8(7) . . . . ?
Pd1 N25 C23 C22 -179.0(6) . . . . ?
Pd1 N26 C48 C49 169.1(7) 2_556 . . . ?
Pd1 N26 C52 C51 -168.7(7) 2_556 . . . ?
Pd1 N27 C71 C72 -179.5(7) . . . . ?
Pd1 N27 C75 C74 -179.9(9) . . . . ?
Pd1 N28 C100 C101 170.1(6) 2_556 . . . ?
Pd1 N28 C104 C103 -168.9(6) 2_556 . . . ?
Fe1 N1 C1 C2 -3.9(10) . . . . ?
Fe1 N1 C1 C6 175.1(7) . . . . ?
Fe1 N2 C2 C1 -7.6(10) . . . . ?
Fe1 N2 C2 C3 174.3(7) . . . . ?
Fe1 N3 C7 C8 -6.3(9) . . . . ?
Fe1 N3 C7 C12 173.6(7) . . . . ?
Fe1 N4 C8 C7 -4.3(10) . . . . ?
Fe1 N4 C8 C9 176.1(6) . . . . ?
Fe1 N5 C14 C13 -8.5(10) . . . . ?
Fe1 N5 C14 C15 169.5(7) . . . . ?
Fe1 N6 C13 C14 -4.4(10) . . . . ?
Fe1 N6 C13 C18 177.7(7) . . . . ?
Fe2 N7 C30 C31 6.2(9) . . . . ?
Fe2 N7 C30 C35 -175.3(7) . . . . ?
Fe2 N8 C31 C30 5.7(10) . . . . ?
Fe2 N8 C31 C32 -177.9(7) . . . . ?
Fe2 N9 C36 C37 6.1(9) . . . . ?
Fe2 N9 C36 C41 -174.6(8) . . . . ?
Fe2 N10 C37 C36 5.7(9) . . . . ?
Fe2 N10 C37 C38 -173.6(8) . . . . ?
Fe2 N11 C43 C42 5.4(10) . . . . ?
Fe2 N11 C43 C44 -174.7(7) . . . . ?
Fe2 N12 C42 C43 6.9(9) . . . . ?
Fe2 N12 C42 C47 -172.1(7) . . . . ?
Fe3 N13 C53 C54 -6.3(9) . . . . ?
Fe3 N13 C53 C58 174.4(7) . . . . ?
Fe3 N14 C54 C53 -5.5(10) . . . . ?
Fe3 N14 C54 C55 173.4(7) . . . . ?
Fe3 N15 C59 C60 -7.8(10) . . . . ?
Fe3 N15 C59 C64 171.0(8) . . . . ?
Fe3 N16 C60 C59 -8.5(10) . . . . ?
Fe3 N16 C60 C61 167.8(9) . . . . ?
Fe3 N17 C65 C66 -7.8(10) . . . . ?
Fe3 N17 C65 C70 175.0(8) . . . . ?
Fe3 N18 C66 C65 -6.1(10) . . . . ?
Fe3 N18 C66 C67 175.7(8) . . . . ?
Fe4 N19 C82 C83 3.9(9) . . . . ?
Fe4 N19 C82 C87 -174.2(6) . . . . ?
Fe4 N20 C83 C82 5.7(9) . . . . ?
Fe4 N20 C83 C84 -174.9(6) . . . . ?
Fe4 N21 C88 C89 6.8(9) . . . . ?
Fe4 N21 C88 C93 -173.6(7) . . . . ?
Fe4 N22 C89 C88 9.2(9) . . . . ?
Fe4 N22 C89 C90 -171.1(7) . . . . ?
Fe4 N23 C94 C95 7.1(9) . . . . ?
Fe4 N23 C94 C99 -172.0(7) . . . . ?
Fe4 N24 C95 C94 3.1(9) . . . . ?
Fe4 N24 C95 C96 -179.6(7) . . . . ?
O1 N1 C1 C2 -174.9(7) . . . . ?
O1 N1 C1 C6 4.2(13) . . . . ?
O2 N2 C2 C1 -177.1(6) . . . . ?
O2 N2 C2 C3 4.8(12) . . . . ?
O3 N3 C7 C8 -175.3(6) . . . . ?
O3 N3 C7 C12 4.6(12) . . . . ?
O4 N4 C8 C7 -174.6(6) . . . . ?
O4 N4 C8 C9 5.8(12) . . . . ?
O5 N5 C14 C13 -175.5(7) . . . . ?
O5 N5 C14 C15 2.6(12) . . . . ?
O6 N6 C13 C14 -175.1(7) . . . . ?
O6 N6 C13 C18 6.9(13) . . . . ?
O7 N7 C30 C31 173.9(6) . . . . ?
O7 N7 C30 C35 -7.5(12) . . . . ?
O8 N8 C31 C30 173.2(7) . . . . ?
O8 N8 C31 C32 -10.3(13) . . . . ?
O9 N9 C36 C37 174.3(6) . . . . ?
O9 N9 C36 C41 -6.4(13) . . . . ?
O10 N10 C37 C36 174.1(6) . . . . ?
O10 N10 C37 C38 -5.2(12) . . . . ?
O11 N11 C43 C42 174.9(6) . . . . ?
O11 N11 C43 C44 -5.2(13) . . . . ?
O12 N12 C42 C43 174.6(6) . . . . ?
O12 N12 C42 C47 -4.4(12) . . . . ?
O13 N13 C53 C54 -173.9(6) . . . . ?
O13 N13 C53 C58 6.8(12) . . . . ?
O14 N14 C54 C53 -174.0(7) . . . . ?
O14 N14 C54 C55 4.9(12) . . . . ?
O15 N15 C59 C60 -176.0(7) . . . . ?
O15 N15 C59 C64 2.8(13) . . . . ?
O16 N16 C60 C59 -174.8(7) . . . . ?
O16 N16 C60 C61 1.4(14) . . . . ?
O17 N17 C65 C66 -176.3(7) . . . . ?
O17 N17 C65 C70 6.5(13) . . . . ?
O18 N18 C66 C65 -174.7(7) . . . . ?
O18 N18 C66 C67 7.1(13) . . . . ?
O19 N19 C82 C83 173.1(6) . . . . ?
O19 N19 C82 C87 -5.1(12) . . . . ?
O20 N20 C83 C82 174.3(6) . . . . ?
O20 N20 C83 C84 -6.3(12) . . . . ?
O21 N21 C88 C89 176.1(6) . . . . ?
O21 N21 C88 C93 -4.2(12) . . . . ?
O22 N22 C89 C88 175.9(6) . . . . ?
O22 N22 C89 C90 -4.4(12) . . . . ?
O23 N23 C94 C95 175.5(6) . . . . ?
O23 N23 C94 C99 -3.6(12) . . . . ?
O24 N24 C95 C94 174.6(6) . . . . ?
O24 N24 C95 C96 -8.0(12) . . . . ?
N1 Fe1 N2 O2 172.8(6) . . . . ?
N1 Fe1 N2 C2 4.4(6) . . . . ?
N1 Fe1 N6 O6 107.7(7) . . . . ?
N1 Fe1 N6 C13 -62.2(9) . . . . ?
N1 O1 B1 O3 68.7(8) . . . . ?
N1 O1 B1 O5 -56.0(8) . . . . ?
N1 O1 B1 C20 -172.8(6) . . . . ?
N1 C1 C2 N2 7.2(11) . . . . ?
N1 C1 C2 C3 -174.7(8) . . . . ?
N1 C1 C6 C5 159.0(9) . . . . ?
N2 Fe1 N6 O6 48.0(6) . . . . ?
N2 Fe1 N6 C13 -121.9(7) . . . . ?
N2 O2 B2 O4 -51.8(8) . . . . ?
N2 O2 B2 O6 68.7(8) . . . . ?
N2 O2 B2 C24 -171.7(6) . . . . ?
N2 C2 C3 C4 162.2(9) . . . . ?
N3 Fe1 N2 O2 111.8(7) . . . . ?
N3 Fe1 N2 C2 -56.6(8) . . . . ?
N3 Fe1 N6 O6 -110.9(6) . . . . ?
N3 Fe1 N6 C13 79.1(7) . . . . ?
N3 O3 B1 O1 -56.4(8) . . . . ?
N3 O3 B1 O5 68.8(8) . . . . ?
N3 O3 B1 C20 -176.0(6) . . . . ?
N3 C7 C8 N4 6.6(10) . . . . ?
N3 C7 C8 C9 -173.8(7) . . . . ?
N3 C7 C12 C11 164.1(9) . . . . ?
N4 Fe1 N2 O2 53.0(6) . . . . ?
N4 Fe1 N2 C2 -115.4(6) . . . . ?
N4 Fe1 N6 O6 -37.0(6) . . . . ?
N4 Fe1 N6 C13 153.1(7) . . . . ?
N4 O4 B2 O2 65.8(8) . . . . ?
N4 O4 B2 O6 -54.5(8) . . . . ?
N4 O4 B2 C24 -176.6(7) . . . . ?
N4 C8 C9 C10 160.1(9) . . . . ?
N5 Fe1 N2 O2 -107.9(6) . . . . ?
N5 Fe1 N2 C2 83.6(7) . . . . ?
N5 Fe1 N6 O6 170.0(6) . . . . ?
N5 Fe1 N6 C13 0.1(7) . . . . ?
N5 O5 B1 O1 69.0(8) . . . . ?
N5 O5 B1 O3 -56.0(8) . . . . ?
N5 O5 B1 C20 -172.1(6) . . . . ?
N5 C14 C15 C16 166.5(9) . . . . ?
N6 Fe1 N2 O2 -33.6(6) . . . . ?
N6 Fe1 N2 C2 158.0(6) . . . . ?
N6 O6 B2 O2 -54.8(8) . . . . ?
N6 O6 B2 O4 65.6(8) . . . . ?
N6 O6 B2 C24 -172.2(6) . . . . ?
N6 C13 C14 N5 8.0(11) . . . . ?
N6 C13 C14 C15 -170.1(8) . . . . ?
N6 C13 C18 C17 153.3(10) . . . . ?
N7 Fe2 N9 O9 35.2(6) . . . . ?
N7 Fe2 N9 C36 -157.4(7) . . . . ?
N7 O7 B3 O9 51.7(9) . . . . ?
N7 O7 B3 O11 -70.0(8) . . . . ?
N7 O7 B3 C26 169.8(7) . . . . ?
N7 C30 C31 N8 -7.4(11) . . . . ?
N7 C30 C31 C32 176.0(8) . . . . ?
N7 C30 C35 C34 168.5(9) . . . . ?
N8 Fe2 N7 O7 -169.4(6) . . . . ?
N8 Fe2 N7 C30 -2.7(6) . . . . ?
N8 Fe2 N9 O9 110.6(6) . . . . ?
N8 Fe2 N9 C36 -82.0(7) . . . . ?
N8 O8 B4 O10 -70.8(8) . . . . ?
N8 O8 B4 O12 53.6(8) . . . . ?
N8 O8 B4 C49 172.2(6) . . . . ?
N8 C31 C32 C33 170.8(9) . . . . ?
N9 Fe2 N7 O7 -52.0(6) . . . . ?
N9 Fe2 N7 C30 114.7(7) . . . . ?
N9 O9 B3 O7 -67.9(8) . . . . ?
N9 O9 B3 O11 53.2(8) . . . . ?
N9 O9 B3 C26 173.9(6) . . . . ?
N9 C36 C37 N10 -7.2(10) . . . . ?
N9 C36 C37 C38 172.1(8) . . . . ?
N9 C36 C41 C40 -160.0(9) . . . . ?
N10 Fe2 N7 O7 -110.1(7) . . . . ?
N10 Fe2 N7 C30 56.6(9) . . . . ?
N10 Fe2 N9 O9 -170.0(6) . . . . ?
N10 Fe2 N9 C36 -2.6(6) . . . . ?
N10 O10 B4 O8 55.4(8) . . . . ?
N10 O10 B4 O12 -69.8(8) . . . . ?
N10 O10 B4 C49 174.5(6) . . . . ?
N10 C37 C38 C39 -165.5(9) . . . . ?
N11 Fe2 N7 O7 35.5(6) . . . . ?
N11 Fe2 N7 C30 -157.8(7) . . . . ?
N11 Fe2 N9 O9 -51.4(6) . . . . ?
N11 Fe2 N9 C36 115.9(6) . . . . ?
N11 O11 B3 O7 53.6(8) . . . . ?
N11 O11 B3 O9 -68.6(8) . . . . ?
N11 O11 B3 C26 172.3(6) . . . . ?
N11 C43 C44 C45 160.5(11) . . . . ?
N11 C43 C44 C45A -159.4(11) . . . . ?
N12 Fe2 N7 O7 110.0(6) . . . . ?
N12 Fe2 N7 C30 -83.4(7) . . . . ?
N12 Fe2 N9 O9 -110.6(7) . . . . ?
N12 Fe2 N9 C36 56.8(9) . . . . ?
N12 O12 B4 O8 -69.1(8) . . . . ?
N12 O12 B4 O10 55.0(8) . . . . ?
N12 O12 B4 C49 170.6(6) . . . . ?
N12 C42 C43 N11 -7.6(10) . . . . ?
N12 C42 C43 C44 172.5(8) . . . . ?
N12 C42 C47 C46 175.8(11) . . . . ?
N12 C42 C47 C46A -160.8(13) . . . . ?
N13 Fe3 N16 O16 -112.0(6) . . . . ?
N13 Fe3 N16 C60 82.9(7) . . . . ?
N13 O13 B5 O15 69.9(8) . . . . ?
N13 O13 B5 O17 -54.0(8) . . . . ?
N13 O13 B5 C72 -175.5(7) . . . . ?
N13 C53 C54 N14 7.3(10) . . . . ?
N13 C53 C54 C55 -171.7(8) . . . . ?
N13 C53 C58 C57 161.6(9) . . . . ?
N14 Fe3 N13 O13 169.4(6) . . . . ?
N14 Fe3 N13 C53 2.8(6) . . . . ?
N14 Fe3 N16 O16 -36.5(6) . . . . ?
N14 Fe3 N16 C60 158.4(7) . . . . ?
N14 O14 B6 O16 -51.7(8) . . . . ?
N14 O14 B6 O18 69.1(8) . . . . ?
N14 O14 B6 C76 -170.4(6) . . . . ?
N14 C54 C55 C56 160.0(9) . . . . ?
N15 Fe3 N13 O13 -36.2(6) . . . . ?
N15 Fe3 N13 C53 157.2(7) . . . . ?
N15 Fe3 N16 O16 168.9(6) . . . . ?
N15 Fe3 N16 C60 3.8(7) . . . . ?
N15 O15 B5 O13 -54.8(8) . . . . ?
N15 O15 B5 O17 68.3(8) . . . . ?
N15 O15 B5 C72 -171.3(6) . . . . ?
N15 C59 C60 N16 10.0(11) . . . . ?
N15 C59 C60 C61 -166.4(10) . . . . ?
N15 C59 C64 C63 179.5(9) . . . . ?
N16 Fe3 N13 O13 -110.4(6) . . . . ?
N16 Fe3 N13 C53 83.0(7) . . . . ?
N16 O16 B6 O14 66.0(8) . . . . ?
N16 O16 B6 O18 -54.7(8) . . . . ?
N16 O16 B6 C76 -174.0(6) . . . . ?
N16 C60 C61 C62 -164.2(10) . . . . ?
N17 Fe3 N13 O13 50.3(6) . . . . ?
N17 Fe3 N13 C53 -116.3(7) . . . . ?
N17 Fe3 N16 O16 110.0(7) . . . . ?
N17 Fe3 N16 C60 -55.1(10) . . . . ?
N17 O17 B5 O13 70.5(8) . . . . ?
N17 O17 B5 O15 -51.4(8) . . . . ?
N17 O17 B5 C72 -169.0(6) . . . . ?
N17 C65 C66 N18 8.7(11) . . . . ?
N17 C65 C66 C67 -173.0(9) . . . . ?
N17 C65 C70 C69 -169.8(10) . . . . ?
N18 Fe3 N13 O13 109.9(7) . . . . ?
N18 Fe3 N13 C53 -56.7(9) . . . . ?
N18 Fe3 N16 O16 50.1(6) . . . . ?
N18 Fe3 N16 C60 -115.0(7) . . . . ?
N18 O18 B6 O14 -54.2(8) . . . . ?
N18 O18 B6 O16 67.3(8) . . . . ?
N18 O18 B6 C76 -174.8(6) . . . . ?
N18 C66 C67 C68 -170.7(10) . . . . ?
N19 Fe4 N21 O21 36.0(5) . . . . ?
N19 Fe4 N21 C88 -155.7(6) . . . . ?
N19 O19 B7 O21 54.5(8) . . . . ?
N19 O19 B7 O23 -68.0(8) . . . . ?
N19 O19 B7 C78 172.7(6) . . . . ?
N19 C82 C83 N20 -5.9(10) . . . . ?
N19 C82 C83 C84 174.6(7) . . . . ?
N19 C82 C87 C86 -165.1(9) . . . . ?
N20 Fe4 N21 O21 110.3(5) . . . . ?
N20 Fe4 N21 C88 -81.4(7) . . . . ?
N20 O20 B8 O22 -70.9(8) . . . . ?
N20 O20 B8 O24 55.3(8) . . . . ?
N20 O20 B8 C101 172.7(6) . . . . ?
N20 C83 C84 C85 -162.1(10) . . . . ?
N21 O21 B7 O19 -67.0(7) . . . . ?
N21 O21 B7 O23 55.8(8) . . . . ?
N21 O21 B7 C78 173.9(6) . . . . ?
N21 C88 C89 N22 -9.8(10) . . . . ?
N21 C88 C89 C90 170.5(8) . . . . ?
N21 C88 C93 C92 171.4(9) . . . . ?
N22 Fe4 N21 O21 -170.2(6) . . . . ?
N22 Fe4 N21 C88 -1.8(6) . . . . ?
N22 O22 B8 O20 56.0(8) . . . . ?
N22 O22 B8 O24 -69.2(8) . . . . ?
N22 O22 B8 C101 171.5(6) . . . . ?
N22 C89 C90 C91 173.3(9) . . . . ?
N23 Fe4 N21 O21 -49.3(5) . . . . ?
N23 Fe4 N21 C88 119.1(6) . . . . ?
N23 O23 B7 O19 53.2(8) . . . . ?
N23 O23 B7 O21 -70.2(8) . . . . ?
N23 O23 B7 C78 172.6(6) . . . . ?
N23 C94 C95 N24 -6.3(10) . . . . ?
N23 C94 C95 C96 176.2(8) . . . . ?
N23 C94 C99 C98 -169.2(10) . . . . ?
N24 Fe4 N21 O21 -108.3(7) . . . . ?
N24 Fe4 N21 C88 60.1(9) . . . . ?
N24 O24 B8 O20 -69.5(8) . . . . ?
N24 O24 B8 O22 55.6(8) . . . . ?
N24 O24 B8 C101 174.5(6) . . . . ?
N24 C95 C96 C97 -158.7(9) . . . . ?
N25 C19 C20 C21 0.3(13) . . . . ?
N25 C19 C20 B1 -175.6(8) . . . . ?
N26 C48 C49 C50 -2.5(13) . . . . ?
N26 C48 C49 B4 178.9(8) . . . . ?
N27 C71 C72 C73 0.7(13) . . . . ?
N27 C71 C72 B5 -176.3(8) . . . . ?
N28 C100 C101 C102 -0.8(12) . . . . ?
N28 C100 C101 B8 -177.0(7) . . . . ?
C1 C2 C3 C4 -15.7(13) . . . . ?
C2 C1 C6 C5 -22.1(13) . . . . ?
C2 C3 C4 C5 42.8(13) . . . . ?
C3 C4 C5 C6 -61.4(13) . . . . ?
C4 C5 C6 C1 48.4(13) . . . . ?
C6 C1 C2 N2 -172.0(8) . . . . ?
C6 C1 C2 C3 6.2(13) . . . . ?
C7 C8 C9 C10 -19.4(12) . . . . ?
C8 C7 C12 C11 -16.0(12) . . . . ?
C8 C9 C10 C11 44.9(12) . . . . ?
C9 C10 C11 C12 -58.6(13) . . . . ?
C10 C11 C12 C7 41.3(13) . . . . ?
C12 C7 C8 N4 -173.4(8) . . . . ?
C12 C7 C8 C9 6.2(12) . . . . ?
C13 C14 C15 C16 -15.6(13) . . . . ?
C14 C13 C18 C17 -24.5(13) . . . . ?
C14 C15 C16 C17 41.5(13) . . . . ?
C15 C16 C17 C18 -61.3(13) . . . . ?
C16 C17 C18 C13 49.8(12) . . . . ?
C18 C13 C14 N5 -173.9(8) . . . . ?
C18 C13 C14 C15 8.0(13) . . . . ?
C19 N25 C23 C22 0.1(12) . . . . ?
C19 C20 C21 C22 -2.1(13) . . . . ?
C19 C20 B1 O1 -163.2(8) . . . . ?
C19 C20 B1 O3 -42.2(10) . . . . ?
C19 C20 B1 O5 76.4(9) . . . . ?
C20 C21 C22 C23 2.9(14) . . . . ?
C21 C20 B1 O1 21.2(12) . . . . ?
C21 C20 B1 O3 142.2(8) . . . . ?
C21 C20 B1 O5 -99.2(9) . . . . ?
C21 C22 C23 N25 -1.8(14) . . . . ?
C23 N25 C19 C20 0.7(12) . . . . ?
C24 C25 C26 C27 -1.9(14) . . . . ?
C24 C25 C26 B3 173.5(8) . . . . ?
C25 C24 C29 C28 2.1(14) . . . . ?
C25 C24 B2 O2 148.9(8) . . . . ?
C25 C24 B2 O4 29.6(11) . . . . ?
C25 C24 B2 O6 -92.2(9) . . . . ?
C25 C26 C27 C28 1.6(14) . . . . ?
C25 C26 B3 O7 -152.1(8) . . . . ?
C25 C26 B3 O9 -31.9(11) . . . . ?
C25 C26 B3 O11 88.6(10) . . . . ?
C26 C27 C28 C29 0.4(15) . . . . ?
C27 C26 B3 O7 23.3(12) . . . . ?
C27 C26 B3 O9 143.4(9) . . . . ?
C27 C26 B3 O11 -96.1(10) . . . . ?
C27 C28 C29 C24 -2.4(15) . . . . ?
C29 C24 C25 C26 0.1(13) . . . . ?
C29 C24 B2 O2 -26.3(11) . . . . ?
C29 C24 B2 O4 -145.7(8) . . . . ?
C29 C24 B2 O6 92.6(10) . . . . ?
C30 C31 C32 C33 -13.1(13) . . . . ?
C31 C30 C35 C34 -13.1(13) . . . . ?
C31 C32 C33 C34 45.1(13) . . . . ?
C32 C33 C34 C35 -62.4(13) . . . . ?
C33 C34 C35 C30 44.3(12) . . . . ?
C35 C30 C31 N8 174.0(8) . . . . ?
C35 C30 C31 C32 -2.6(13) . . . . ?
C36 C37 C38 C39 15.3(14) . . . . ?
C37 C36 C41 C40 19.2(13) . . . . ?
C37 C38 C39 C40 -38.8(14) . . . . ?
C38 C39 C40 C41 55.1(14) . . . . ?
C39 C40 C41 C36 -42.6(13) . . . . ?
C41 C36 C37 N10 173.5(8) . . . . ?
C41 C36 C37 C38 -7.2(13) . . . . ?
C42 C43 C44 C45 -19.7(14) . . . . ?
C42 C43 C44 C45A 20.4(14) . . . . ?
C42 C47 C46A C45A -44(2) . . . . ?
C43 C42 C47 C46 -3.1(14) . . . . ?
C43 C42 C47 C46A 20.3(16) . . . . ?
C43 C44 C45 C46 55.7(17) . . . . ?
C43 C44 C45A C46A -48.9(19) . . . . ?
C44 C45 C46 C47 -72(2) . . . . ?
C44 C45A C46A C47 61(2) . . . . ?
C45 C44 C45A C46A 50.9(17) . . . . ?
C45 C46 C47 C42 43.0(19) . . . . ?
C45 C46 C47 C46A -70(3) . . . . ?
C46 C47 C46A C45A 32(2) . . . . ?
C47 C42 C43 N11 171.4(8) . . . . ?
C47 C42 C43 C44 -8.4(13) . . . . ?
C48 N26 C52 C51 -0.4(13) . . . . ?
C48 C49 C50 C51 5.1(13) . . . . ?
C48 C49 B4 O8 174.7(7) . . . . ?
C48 C49 B4 O10 55.2(10) . . . . ?
C48 C49 B4 O12 -63.4(10) . . . . ?
C49 C50 C51 C52 -5.7(14) . . . . ?
C50 C49 B4 O8 -3.9(12) . . . . ?
C50 C49 B4 O10 -123.4(8) . . . . ?
C50 C49 B4 O12 118.1(9) . . . . ?
C50 C51 C52 N26 3.3(15) . . . . ?
C52 N26 C48 C49 0.1(12) . . . . ?
C53 C54 C55 C56 -21.2(12) . . . . ?
C54 C53 C58 C57 -17.6(13) . . . . ?
C54 C55 C56 C57 47.5(12) . . . . ?
C55 C56 C57 C58 -61.7(12) . . . . ?
C56 C57 C58 C53 43.4(13) . . . . ?
C58 C53 C54 N14 -173.4(8) . . . . ?
C58 C53 C54 C55 7.6(13) . . . . ?
C59 C60 C61 C62 11.6(15) . . . . ?
C60 C59 C64 C63 -1.8(15) . . . . ?
C60 C61 C62 C63 -48.2(14) . . . . ?
C61 C62 C63 C64 63.2(14) . . . . ?
C62 C63 C64 C59 -37.0(14) . . . . ?
C64 C59 C60 N16 -168.9(9) . . . . ?
C64 C59 C60 C61 14.7(15) . . . . ?
C65 C66 C67 C68 11.3(15) . . . . ?
C66 C65 C70 C69 13.2(15) . . . . ?
C66 C67 C68 C69 -44.4(14) . . . . ?
C67 C68 C69 C70 64.4(14) . . . . ?
C68 C69 C70 C65 -45.6(15) . . . . ?
C70 C65 C66 N18 -174.0(9) . . . . ?
C70 C65 C66 C67 4.2(16) . . . . ?
C71 N27 C75 C74 3.0(15) . . . . ?
C71 C72 C73 C74 0.0(16) . . . . ?
C71 C72 B5 O13 -40.5(11) . . . . ?
C71 C72 B5 O15 76.0(10) . . . . ?
C71 C72 B5 O17 -162.4(8) . . . . ?
C72 C73 C74 C75 0.8(19) . . . . ?
C73 C72 B5 O13 142.7(9) . . . . ?
C73 C72 B5 O15 -100.8(11) . . . . ?
C73 C72 B5 O17 20.9(13) . . . . ?
C73 C74 C75 N27 -2.4(19) . . . . ?
C75 N27 C71 C72 -2.3(13) . . . . ?
C76 C77 C78 C79 0.7(13) . . . . ?
C76 C77 C78 B7 -174.5(8) . . . . ?
C77 C76 C81 C80 1.4(13) . . . . ?
C77 C76 B6 O14 15.0(11) . . . . ?
C77 C76 B6 O16 -105.6(9) . . . . ?
C77 C76 B6 O18 135.2(8) . . . . ?
C77 C78 C79 C80 0.4(13) . . . . ?
C77 C78 B7 O19 -9.7(11) . . . . ?
C77 C78 B7 O21 111.1(9) . . . . ?
C77 C78 B7 O23 -130.0(8) . . . . ?
C78 C79 C80 C81 -0.6(14) . . . . ?
C79 C78 B7 O19 175.3(7) . . . . ?
C79 C78 B7 O21 -64.0(10) . . . . ?
C79 C78 B7 O23 54.9(10) . . . . ?
C79 C80 C81 C76 -0.4(14) . . . . ?
C81 C76 C77 C78 -1.6(13) . . . . ?
C81 C76 B6 O14 -172.5(8) . . . . ?
C81 C76 B6 O16 66.9(10) . . . . ?
C81 C76 B6 O18 -52.3(11) . . . . ?
C82 C83 C84 C85 17.3(13) . . . . ?
C83 C82 C87 C86 17.0(12) . . . . ?
C83 C84 C85 C86 -41.1(15) . . . . ?
C84 C85 C86 C87 56.2(16) . . . . ?
C85 C86 C87 C82 -40.8(14) . . . . ?
C87 C82 C83 N20 172.4(7) . . . . ?
C87 C82 C83 C84 -7.1(12) . . . . ?
C88 C89 C90 C91 -7.0(12) . . . . ?
C89 C88 C93 C92 -9.0(12) . . . . ?
C89 C90 C91 C92 41.5(12) . . . . ?
C90 C91 C92 C93 -62.1(12) . . . . ?
C91 C92 C93 C88 43.3(12) . . . . ?
C93 C88 C89 N22 170.6(8) . . . . ?
C93 C88 C89 C90 -9.1(13) . . . . ?
C94 C95 C96 C97 18.3(13) . . . . ?
C95 C94 C99 C98 11.8(14) . . . . ?
C95 C96 C97 C98 -42.5(14) . . . . ?
C96 C97 C98 C99 53.5(17) . . . . ?
C97 C98 C99 C94 -35.2(16) . . . . ?
C99 C94 C95 N24 172.9(8) . . . . ?
C99 C94 C95 C96 -4.6(13) . . . . ?
C100 N28 C104 C103 1.7(12) . . . . ?
C100 C101 C102 C103 2.1(12) . . . . ?
C100 C101 B8 O20 53.0(10) . . . . ?
C100 C101 B8 O22 -65.7(9) . . . . ?
C100 C101 B8 O24 172.3(7) . . . . ?
C101 C102 C103 C104 -1.5(13) . . . . ?
C102 C101 B8 O20 -122.9(8) . . . . ?
C102 C101 B8 O22 118.4(8) . . . . ?
C102 C101 B8 O24 -3.6(11) . . . . ?
C102 C103 C104 N28 -0.4(13) . . . . ?
C104 N28 C100 C101 -1.1(12) . . . . ?
B1 O1 N1 Fe1 -9.9(9) . . . . ?
B1 O1 N1 C1 160.6(8) . . . . ?
B1 O3 N3 Fe1 -12.6(8) . . . . ?
B1 O3 N3 C7 155.8(7) . . . . ?
B1 O5 N5 Fe1 -11.9(9) . . . . ?
B1 O5 N5 C14 154.5(7) . . . . ?
B1 C20 C21 C22 173.7(8) . . . . ?
B2 O2 N2 Fe1 -15.0(9) . . . . ?
B2 O2 N2 C2 153.7(7) . . . . ?
B2 O4 N4 Fe1 -10.4(9) . . . . ?
B2 O4 N4 C8 159.4(7) . . . . ?
B2 O6 N6 Fe1 -10.3(9) . . . . ?
B2 O6 N6 C13 160.0(7) . . . . ?
B2 C24 C25 C26 -175.3(8) . . . . ?
B2 C24 C29 C28 177.4(9) . . . . ?
B3 O7 N7 Fe2 15.2(9) . . . . ?
B3 O7 N7 C30 -152.0(8) . . . . ?
B3 O9 N9 Fe2 13.8(9) . . . . ?
B3 O9 N9 C36 -154.1(7) . . . . ?
B3 O11 N11 Fe2 14.2(8) . . . . ?
B3 O11 N11 C43 -155.0(7) . . . . ?
B3 C26 C27 C28 -173.7(9) . . . . ?
B4 O8 N8 Fe2 13.8(8) . . . . ?
B4 O8 N8 C31 -153.1(7) . . . . ?
B4 O10 N10 Fe2 13.5(8) . . . . ?
B4 O10 N10 C37 -154.4(7) . . . . ?
B4 O12 N12 Fe2 13.6(8) . . . . ?
B4 O12 N12 C42 -153.7(7) . . . . ?
B4 C49 C50 C51 -176.3(8) . . . . ?
B5 O13 N13 Fe3 -14.1(9) . . . . ?
B5 O13 N13 C53 152.8(7) . . . . ?
B5 O15 N15 Fe3 -13.4(8) . . . . ?
B5 O15 N15 C59 154.5(7) . . . . ?
B5 O17 N17 Fe3 -16.4(8) . . . . ?
B5 O17 N17 C65 151.4(8) . . . . ?
B5 C72 C73 C74 176.9(10) . . . . ?
B6 O14 N14 Fe3 -14.4(9) . . . . ?
B6 O14 N14 C54 153.5(7) . . . . ?
B6 O16 N16 Fe3 -11.6(8) . . . . ?
B6 O16 N16 C60 154.2(7) . . . . ?
B6 O18 N18 Fe3 -12.1(8) . . . . ?
B6 O18 N18 C66 155.6(7) . . . . ?
B6 C76 C77 C78 171.2(8) . . . . ?
B6 C76 C81 C80 -171.3(9) . . . . ?
B7 O19 N19 Fe4 11.4(8) . . . . ?
B7 O19 N19 C82 -157.3(7) . . . . ?
B7 O21 N21 Fe4 11.2(8) . . . . ?
B7 O21 N21 C88 -157.7(7) . . . . ?
B7 O23 N23 Fe4 15.2(8) . . . . ?
B7 O23 N23 C94 -152.6(7) . . . . ?
B7 C78 C79 C80 175.7(8) . . . . ?
B8 O20 N20 Fe4 14.0(8) . . . . ?
B8 O20 N20 C83 -154.2(7) . . . . ?
B8 O22 N22 Fe4 12.4(8) . . . . ?
B8 O22 N22 C89 -153.8(7) . . . . ?
B8 O24 N24 Fe4 12.1(8) . . . . ?
B8 O24 N24 C95 -159.0(7) . . . . ?
B8 C101 C102 C103 178.0(8) . . . . ?
C45A C44 C45 C46 -38.6(14) . . . . ?
B9A F4 B9B F3 68.2(9) . . . . ?
B9A F4 B9B F5 -66.4(9) . . . . ?
B9A F4 B9B F1 -179.3(7) . . . . ?
B9A F3 B9B F4 -68.3(9) . . . . ?
B9A F3 B9B F5 68.3(9) . . . . ?
B9A F3 B9B F1 179.5(7) . . . . ?
B9A F5 B9B F4 66.5(9) . . . . ?
B9A F5 B9B F3 -68.4(9) . . . . ?
B9A F5 B9B F1 179.8(7) . . . . ?
B9B F4 B9A F3 -66.9(9) . . . . ?
B9B F4 B9A F5 65.2(9) . . . . ?
B9B F4 B9A F2 163.7(11) . . . . ?
B9B F3 B9A F4 66.8(9) . . . . ?
B9B F3 B9A F5 -67.3(9) . . . . ?
B9B F3 B9A F2 -170.3(12) . . . . ?
B9B F5 B9A F4 -65.1(9) . . . . ?
B9B F5 B9A F3 67.2(9) . . . . ?
B9B F5 B9A F2 -172.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/DMSO/diethyl ether '
####################################################################### 
# 
# 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 1511093'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_vrf_THETM01_2                   
;
RESPONSE: Despite the use of a high-intensity laboratory source, few 
reflections at high angles were observed. Nevertheless, 
the quality of the data is clearly sufficient to establish the connectivity 
of the structure. 
;
_vrf_RFACG01_2                   
;
RESPONSE: see above. 
;
_vrf_PLAT082_2                   
;
RESPONSE: see above. 
;

_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C80 H96 B8 Fe4 N28 O24 Pd), 4(B F4)'
_chemical_formula_sum            'C160 H192 B20 F16 Fe8 N56 O48 Pd2'
_chemical_formula_weight         4847.48
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   41.2884(9)
_cell_length_b                   14.0841(4)
_cell_length_c                   54.0058(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.789(2)
_cell_angle_gamma                90
_cell_volume                     31115.2(14)
_cell_measurement_temperature    140
_cell_measurement_reflns_used    22767
_cell_measurement_theta_min      3.9450
_cell_measurement_theta_max      50.6780
_cell_formula_units_Z            4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.396
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.22
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_primary    'clear light orange'
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             10224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.053
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 0 -7 0.0223
25 0 7 0.0305
23 5 -10 0.1469
-2 2 -34 0.0066
-2 9 -4 0.2531
27 0 -2 0.0360
-27 0 2 0.0228
-19 -1 28 0.0256
-13 -5 -21 0.1240
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
-25.3626 0.4354 -6.5946 0.5712 0.1055 -0.8140
25.3428 -0.4675 6.6559 -0.5743 -0.1061 0.8117
22.8051 4.5503 -9.7375 0.1431 -0.1106 0.9835
-1.7171 1.5252 -33.8986 0.7936 -0.6084 0.0090
-1.6873 9.0607 -3.8432 0.7493 0.5151 0.4162
26.6851 -0.3035 -1.8902 -0.4189 -0.2889 0.8609
-26.6813 0.3332 1.8769 0.4212 0.2905 -0.8592
-19.0068 -0.9950 28.0060 -0.3047 0.6951 -0.6653
-12.9909 -5.0021 -21.0053 0.2607 -0.6568 -0.6972

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.589
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            144401
_diffrn_reflns_point_group_measured_fraction_full 0.589
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         51.143
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.589
_diffrn_measured_fraction_theta_max 0.987
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.488
_oxdiff_exptl_absorpt_empirical_full_max 2.747
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18384
_reflns_number_total             33180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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-2014 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_refine_diff_density_max         3.383
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2734
_refine_ls_number_reflns         33180
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.1467
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+1400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3321
_refine_special_details          ', Twin,SQUEEZE'
_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
 F11-B19
 1.3 with sigma of 0.02
 B19-F10
 1.3 with sigma of 0.02
 F9-B19
 1.3 with sigma of 0.02
 B19-F12
 1.3 with sigma of 0.02
 F14-B17 = F13_$1-B17
 1.3 with sigma of 0.02
 B20-F1 = B20-F2 = B20-F3 = B20-F4
 1.3 with sigma of 0.02
 F16-B17
 1.3 with sigma of 0.02
 F6-B18 = F8-B18 = F5-B18 = F7-B18
 1.3 with sigma of 0.02
 F16-B17 = F13-B17 = F14-B17 = F15-B17
 1.3 with sigma of 0.02
 B21-F17 = B21-F18 = B21-F19 = B21-F20
 1.3 with sigma of 0.02
 F9-F10 \\sim F9-F11 \\sim F9-F12 \\sim F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.005
 F13-F14 \\sim F13-F15 \\sim F13-F16 \\sim F14-F15 \\sim F14-F16 \\sim F15-F16
 with sigma of 0.005
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.005
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.005
 F17-F18 \\sim F17-F19 \\sim F17-F20 \\sim F18-F19 \\sim F18-F20 \\sim F19-F20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(N12A) \\sim Ueq, Uanis(N14A)
\\sim Ueq, Uanis(N7C) \\sim Ueq, Uanis(N12B) \\sim Ueq, Uanis(N10) \\sim Ueq,
Uanis(N6C) \\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(N11C) \\sim Ueq, Uanis(N12C)
\\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(B2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(O1B) \\sim
Ueq, Uanis(O3B) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(N2B) \\sim Ueq, Uanis(N5B) \\sim Ueq, Uanis(N6B) \\sim Ueq, Uanis(N8C)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(C26B) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O12) \\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C8B) \\sim Ueq,
Uanis(C10B) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C39C) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C4) \\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(B12) \\sim Ueq, Uanis(N11B)
\\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(O11C) \\sim Ueq, Uanis(N11C) \\sim Ueq,
Uanis(C37C) \\sim Ueq, Uanis(N6C) \\sim Ueq, Uanis(C17C) \\sim Ueq, Uanis(C16C)
\\sim Ueq, Uanis(C15C) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(C9) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(N1C) \\sim Ueq, Uanis(C3C) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C7C) \\sim Ueq, Uanis(C21B)
\\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N5C) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(N9A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(O5B) \\sim Ueq,
Uanis(O7C) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(O10C) \\sim Ueq, Uanis(N7)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O2B, O6B, B10, C18B, O4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5B, O5B, B9, O1B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B4, O11, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, B6, O6A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, B2, C19, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F13(0.5) F14(0.5) F15(0.5) F16(0.5) B17(0.5) F1(0.5) F2(0.5)
 F3(0.5) B20(0.5) F4(0.5)
 Fixed Uiso: F13(0.14) F14(0.14) F15(0.14) F16(0.14) B17(0.14) F5(0.14)
 F6(0.14) F8(0.14) B18(0.14) F9(0.14) F10(0.14) F11(0.14) F12(0.14) B19(0.14)
 F7(0.14) F1(0.14) F2(0.14) F3(0.14) B20(0.14) F4(0.14) F18(0.14) F17(0.14)
 B21(0.14) F19(0.14) F20(0.14)
6.a Aromatic/amide H refined with riding coordinates:
 C13B(H13B), C13C(H13C), C15B(H15B), C15C(H15C), C16B(H16B), C16C(H16C),
 C17B(H17B), C17C(H17C), C19B(H19B), C19C(H19C), C21B(H21B), C21C(H21C),
 C22B(H22B), C22C(H22C), C23B(H23B), C23C(H23C), C36B(H36B), C36C(H36C),
 C38B(H38B), C38C(H38C), C39B(H39B), C39C(H39C), C40B(H40B), C40C(H40C),
 C13(H13), C13A(H13A), C15(H15), C15A(H15A), C16(H16), C16A(H16A), C17(H17),
 C17A(H17A), C19(H19), C19A(H19A), C21(H21), C21A(H21A), C22(H22), C22A(H22A),
 C23(H23), C23A(H23A), C36(H36), C36A(H36A), C38(H38), C38A(H38A), C39(H39),
 C39A(H39A), C40(H40), C40A(H40A)
6.b Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C4B(H4BA,H4BB,H4BC), C4C(H4CA,H4CB,
 H4CC), C5B(H5BA,H5BB,H5BC), C5C(H5CA,H5CB,H5CC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,
 H8CB,H8CC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC), C12B(H12A,H12B,H12C),
 C12C(H12D,H12E,H12F), C24B(H24A,H24B,H24C), C24C(H24D,H24E,H24F), C27B(H27A,
 H27B,H27C), C27C(H27D,H27E,H27F), C28B(H28A,H28B,H28C), C28C(H28D,H28E,H28F),
 C31B(H31A,H31B,H31C), C31C(H31D,H31E,H31F), C32B(H32A,H32B,H32C), C32C(H32D,
 H32E,H32F), C35B(H35A,H35B,H35C), C35C(H35D,H35E,H35F), C1(H1A,H1B,H1C),
 C1A(H1AA,H1AB,H1AC), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C5(H5A,H5B,H5C),
 C5A(H5AA,H5AB,H5AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C),
 C9A(H9AA,H9AB,H9AC), C12(H12G,H12H,H12I), C12A(H12J,H12K,H12L), C24(H24G,H24H,
 H24I), C24A(H24J,H24K,H24L), C27(H27G,H27H,H27I), C27A(H27J,H27K,H27L),
 C28(H28G,H28H,H28I), C28A(H28J,H28K,H28L), C31(H31G,H31H,H31I), C31A(H31J,H31K,
 H31L), C32(H32G,H32H,H32I), C32A(H32J,H32K,H32L), C35(H35G,H35H,H35I),
 C35A(H35J,H35K,H35L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd2 Pd 0.44360(3) 1.53987(11) 0.42733(2) 0.0390(4) Uani 1 1 d . . . . .
Fe5 Fe 0.60740(7) 1.7544(2) 0.37887(5) 0.0338(7) Uani 1 1 d . . . . .
Fe6 Fe 0.66173(6) 1.7560(2) 0.19815(5) 0.0313(7) Uani 1 1 d . . . . .
Fe7 Fe 0.59461(7) 1.2593(2) 0.37489(5) 0.0392(8) Uani 1 1 d . . . . .
Fe8 Fe 0.65187(7) 1.2582(2) 0.19379(5) 0.0382(8) Uani 1 1 d . . . . .
O1B O 0.5402(3) 1.7450(11) 0.3876(3) 0.066(4) Uani 1 1 d . U . . .
O1C O 0.5531(3) 1.3943(10) 0.3963(2) 0.057(4) Uani 1 1 d . . . . .
O2B O 0.6280(3) 1.7453(16) 0.3304(3) 0.102(5) Uani 1 1 d . U . . .
O2C O 0.6184(3) 1.2826(9) 0.3270(2) 0.051(4) Uani 1 1 d . . . . .
O3B O 0.5758(4) 1.6516(11) 0.4156(3) 0.073(5) Uani 1 1 d . U . . .
O3C O 0.5767(3) 1.2738(10) 0.4251(2) 0.054(4) Uani 1 1 d . . . . .
O4B O 0.6677(4) 1.6930(13) 0.3623(3) 0.094(5) Uani 1 1 d . U . . .
O4C O 0.6602(3) 1.2473(10) 0.3619(3) 0.054(4) Uani 1 1 d . . . . .
O5B O 0.5778(4) 1.8116(12) 0.4224(3) 0.081(4) Uani 1 1 d . U . . .
O5C O 0.5325(3) 1.2311(9) 0.3938(2) 0.047(4) Uani 1 1 d . . . . .
O6B O 0.6582(4) 1.8541(13) 0.3587(3) 0.086(4) Uani 1 1 d . U . . .
O6C O 0.6231(3) 1.1247(9) 0.3439(2) 0.053(4) Uani 1 1 d . . . . .
O7B O 0.6102(3) 1.7210(13) 0.1570(2) 0.072(5) Uani 1 1 d . . . . .
O7C O 0.6267(3) 1.3877(11) 0.1556(3) 0.064(4) Uani 1 1 d . U . . .
O8B O 0.6506(3) 1.7955(10) 0.2491(2) 0.050(4) Uani 1 1 d . U . . .
O8C O 0.6446(5) 1.2792(12) 0.2465(3) 0.098(7) Uani 1 1 d . . . . .
O9B O 0.6645(3) 1.6692(11) 0.1501(2) 0.067(5) Uani 1 1 d . . . . .
O9C O 0.6677(3) 1.2816(13) 0.1439(3) 0.073(5) Uani 1 1 d . . . . .
O10B O 0.6906(4) 1.6756(9) 0.2457(2) 0.054(4) Uani 1 1 d . . . . .
O10C O 0.6986(4) 1.2307(11) 0.2377(3) 0.069(4) Uani 1 1 d . U . . .
O11B O 0.6490(4) 1.8361(12) 0.1489(3) 0.075(5) Uani 1 1 d . U . . .
O11C O 0.6104(4) 1.2320(13) 0.1452(3) 0.090(5) Uani 1 1 d . U . . .
O12B O 0.7040(4) 1.8351(11) 0.2397(2) 0.065(5) Uani 1 1 d . . . . .
O12C O 0.6544(4) 1.1240(10) 0.2347(3) 0.069(5) Uani 1 1 d . . . . .
N1B N 0.5620(4) 1.7561(12) 0.3707(3) 0.048(4) Uani 1 1 d . U . . .
N1C N 0.5723(4) 1.3748(11) 0.3772(3) 0.040(4) Uani 1 1 d . U . . .
N2B N 0.6029(5) 1.7523(14) 0.3449(3) 0.071(6) Uani 1 1 d . U . . .
N2C N 0.5981(4) 1.3196(10) 0.3433(3) 0.032(4) Uani 1 1 d . . . . .
N3B N 0.6013(4) 1.6527(12) 0.4009(3) 0.052(5) Uani 1 1 d . . . . .
N3C N 0.6016(4) 1.2634(12) 0.4105(3) 0.052(5) Uani 1 1 d . . . . .
N4B N 0.6428(5) 1.6676(16) 0.3757(4) 0.087(6) Uani 1 1 d . U . . .
N4C N 0.6416(4) 1.2583(12) 0.3813(3) 0.055(5) Uani 1 1 d . . . . .
N5B N 0.5996(4) 1.8348(13) 0.4047(3) 0.063(5) Uani 1 1 d . U . . .
N5C N 0.5537(4) 1.2063(11) 0.3788(3) 0.044(4) Uani 1 1 d . U . . .
N6B N 0.6381(4) 1.8520(13) 0.3780(3) 0.056(5) Uani 1 1 d . U . . .
N6C N 0.5981(4) 1.1450(12) 0.3583(3) 0.054(5) Uani 1 1 d . U . . .
N7B N 0.6190(4) 1.7355(15) 0.1832(3) 0.065(6) Uani 1 1 d . . . . .
N7C N 0.6308(4) 1.3691(12) 0.1808(3) 0.050(4) Uani 1 1 d . U . . .
N8B N 0.6375(4) 1.7782(12) 0.2244(3) 0.046(4) Uani 1 1 d . U . . .
N8C N 0.6367(5) 1.3136(14) 0.2220(3) 0.069(5) Uani 1 1 d . U . . .
N9B N 0.6732(4) 1.6665(13) 0.1749(3) 0.053(5) Uani 1 1 d . . . . .
N9C N 0.6795(4) 1.2684(15) 0.1688(3) 0.069(6) Uani 1 1 d . . . . .
N10B N 0.6851(5) 1.6667(12) 0.2188(4) 0.067(6) Uani 1 1 d . . . . .
N10C N 0.6932(4) 1.2440(17) 0.2122(3) 0.088(8) Uani 1 1 d . . . . .
N11B N 0.6650(4) 1.8469(12) 0.1734(3) 0.049(4) Uani 1 1 d . U . . .
N11C N 0.6194(4) 1.1967(14) 0.1696(3) 0.064(5) Uani 1 1 d . U . . .
N12B N 0.6918(3) 1.8426(10) 0.2148(3) 0.031(4) Uani 1 1 d . U . . .
N12C N 0.6433(4) 1.1429(13) 0.2094(3) 0.056(5) Uani 1 1 d . U . . .
N13B N 0.4774(3) 1.6445(11) 0.4367(3) 0.039(4) Uani 1 1 d . . . . .
N13C N 0.4752(5) 1.4401(12) 0.4374(3) 0.065(6) Uani 1 1 d . . . . .
N14B N 0.5915(3) 1.6402(10) 0.0824(3) 0.027(3) Uani 1 1 d . . . . .
N14C N 0.5908(4) 1.4377(11) 0.0811(3) 0.045(4) Uani 1 1 d . . . . .
C1B C 0.5134(4) 1.7510(15) 0.3387(3) 0.045(6) Uani 1 1 d . . . . .
H1BA H 0.5026 1.7987 0.3480 0.068 Uiso 1 1 calc GR . . . .
H1BB H 0.5047 1.6879 0.3417 0.068 Uiso 1 1 calc GR . . . .
H1BC H 0.5094 1.7654 0.3208 0.068 Uiso 1 1 calc GR . . . .
C1C C 0.5477(5) 1.5226(16) 0.3570(4) 0.067(7) Uani 1 1 d . . . . .
H1CA H 0.5415 1.5341 0.3737 0.101 Uiso 1 1 calc GR . . . .
H1CB H 0.5279 1.5162 0.3449 0.101 Uiso 1 1 calc GR . . . .
H1CC H 0.5608 1.5759 0.3523 0.101 Uiso 1 1 calc GR . . . .
C2B C 0.5491(4) 1.7524(13) 0.3472(3) 0.040(5) Uani 1 1 d . . . . .
C2C C 0.5673(4) 1.4334(12) 0.3575(3) 0.034(5) Uani 1 1 d . . . . .
C3B C 0.5726(4) 1.7544(16) 0.3310(3) 0.047(6) Uani 1 1 d . . . . .
C3C C 0.5871(5) 1.4045(16) 0.3387(4) 0.052(6) Uani 1 1 d . U . . .
C4B C 0.5675(5) 1.7576(16) 0.3033(3) 0.054(6) Uani 1 1 d . . . . .
H4BA H 0.5768 1.8164 0.2976 0.081 Uiso 1 1 calc GR . . . .
H4BB H 0.5440 1.7554 0.2973 0.081 Uiso 1 1 calc GR . . . .
H4BC H 0.5783 1.7029 0.2967 0.081 Uiso 1 1 calc GR . . . .
C4C C 0.5908(6) 1.459(2) 0.3168(4) 0.088(9) Uani 1 1 d . . . . .
H4CA H 0.6076 1.4304 0.3081 0.132 Uiso 1 1 calc GR . . . .
H4CB H 0.5974 1.5243 0.3218 0.132 Uiso 1 1 calc GR . . . .
H4CC H 0.5700 1.4612 0.3057 0.132 Uiso 1 1 calc GR . . . .
C5B C 0.6200(5) 1.5038(14) 0.4223(3) 0.048(6) Uani 1 1 d . . . . .
H5BA H 0.6299 1.5231 0.4390 0.072 Uiso 1 1 calc GR . . . .
H5BB H 0.6321 1.4500 0.4167 0.072 Uiso 1 1 calc GR . . . .
H5BC H 0.5972 1.4852 0.4227 0.072 Uiso 1 1 calc GR . . . .
C5C C 0.6427(5) 1.2658(19) 0.4494(4) 0.077(8) Uani 1 1 d . . . . .
H5CA H 0.6512 1.3292 0.4541 0.115 Uiso 1 1 calc GR . . . .
H5CB H 0.6597 1.2182 0.4543 0.115 Uiso 1 1 calc GR . . . .
H5CC H 0.6237 1.2527 0.4581 0.115 Uiso 1 1 calc GR . . . .
C6B C 0.6211(4) 1.5854(13) 0.4045(3) 0.032(4) Uani 1 1 d . U . . .
C6C C 0.6327(4) 1.2618(14) 0.4225(4) 0.044(5) Uani 1 1 d . . . . .
C7B C 0.6462(5) 1.5933(15) 0.3887(4) 0.050(6) Uani 1 1 d . U . . .
C7C C 0.6559(4) 1.2538(13) 0.4039(4) 0.036(5) Uani 1 1 d . U . . .
C8B C 0.6697(6) 1.5145(16) 0.3853(4) 0.070(7) Uani 1 1 d . U . . .
H8BA H 0.6844 1.5347 0.3734 0.105 Uiso 1 1 calc GR . . . .
H8BB H 0.6576 1.4581 0.3788 0.105 Uiso 1 1 calc GR . . . .
H8BC H 0.6826 1.4995 0.4014 0.105 Uiso 1 1 calc GR . . . .
C8C C 0.6921(5) 1.2473(16) 0.4116(4) 0.058(6) Uani 1 1 d . . . . .
H8CA H 0.6983 1.1807 0.4147 0.087 Uiso 1 1 calc GR . . . .
H8CB H 0.6982 1.2843 0.4269 0.087 Uiso 1 1 calc GR . . . .
H8CC H 0.7035 1.2726 0.3983 0.087 Uiso 1 1 calc GR . . . .
C9B C 0.6099(6) 1.9901(15) 0.4283(4) 0.063(7) Uani 1 1 d . . . . .
H9BA H 0.6289 1.9945 0.4412 0.095 Uiso 1 1 calc GR . . . .
H9BB H 0.5906 1.9727 0.4360 0.095 Uiso 1 1 calc GR . . . .
H9BC H 0.6062 2.0516 0.4199 0.095 Uiso 1 1 calc GR . . . .
C9C C 0.5209(5) 1.0470(16) 0.3759(5) 0.072(8) Uani 1 1 d . . . . .
H9CA H 0.5289 0.9984 0.3882 0.109 Uiso 1 1 calc GR . . . .
H9CB H 0.5116 1.0162 0.3602 0.109 Uiso 1 1 calc GR . . . .
H9CC H 0.5042 1.0855 0.3823 0.109 Uiso 1 1 calc GR . . . .
C10B C 0.6160(4) 1.9158(12) 0.4095(3) 0.031(4) Uani 1 1 d . U . . .
C10C C 0.5489(5) 1.1094(15) 0.3711(4) 0.049(6) Uani 1 1 d . . . . .
C11B C 0.6395(5) 1.9223(14) 0.3934(4) 0.048(6) Uani 1 1 d . . . . .
C11C C 0.5752(5) 1.0827(15) 0.3570(4) 0.051(6) Uani 1 1 d . U . . .
C12B C 0.6652(6) 2.0012(15) 0.3932(4) 0.063(7) Uani 1 1 d . . . . .
H12A H 0.6615 2.0349 0.3772 0.095 Uiso 1 1 calc GR . . . .
H12B H 0.6871 1.9732 0.3955 0.095 Uiso 1 1 calc GR . . . .
H12C H 0.6632 2.0459 0.4069 0.095 Uiso 1 1 calc GR . . . .
C12C C 0.5731(6) 0.9937(15) 0.3417(4) 0.069(7) Uani 1 1 d . . . . .
H12D H 0.5642 0.9424 0.3510 0.103 Uiso 1 1 calc GR . . . .
H12E H 0.5949 0.9761 0.3381 0.103 Uiso 1 1 calc GR . . . .
H12F H 0.5587 1.0044 0.3260 0.103 Uiso 1 1 calc GR . . . .
C13B C 0.5020(4) 1.6548(15) 0.4228(3) 0.044(5) Uani 1 1 d . . . . .
H13B H 0.5030 1.6156 0.4086 0.053 Uiso 1 1 calc R . . . .
C13C C 0.4996(4) 1.4145(12) 0.4236(3) 0.034(5) Uani 1 1 d . . . . .
H13C H 0.5013 1.4514 0.4092 0.041 Uiso 1 1 calc R . . . .
C14B C 0.5271(5) 1.7266(16) 0.4296(4) 0.051(5) Uani 1 1 d . U . . .
C14C C 0.5228(5) 1.3385(15) 0.4287(3) 0.047(6) Uani 1 1 d . . . . .
C15B C 0.5252(5) 1.7782(14) 0.4506(4) 0.048(6) Uani 1 1 d . . . . .
H15B H 0.5403 1.8284 0.4549 0.057 Uiso 1 1 calc R . . . .
C15C C 0.5242(6) 1.2984(18) 0.4528(4) 0.074(7) Uani 1 1 d . U . . .
H15C H 0.5413 1.2563 0.4592 0.089 Uiso 1 1 calc R . . . .
C16B C 0.5014(5) 1.7593(17) 0.4663(4) 0.072(8) Uani 1 1 d . . . . .
H16B H 0.5019 1.7906 0.4819 0.086 Uiso 1 1 calc R . . . .
C16C C 0.4982(7) 1.325(2) 0.4674(5) 0.092(9) Uani 1 1 d . U . . .
H16C H 0.4947 1.2893 0.4818 0.111 Uiso 1 1 calc R . . . .
C17B C 0.4770(5) 1.6929(16) 0.4582(4) 0.053(6) Uani 1 1 d . . . . .
H17B H 0.4600 1.6818 0.4680 0.064 Uiso 1 1 calc R . . . .
C17C C 0.4782(5) 1.4038(16) 0.4595(4) 0.062(6) Uani 1 1 d . U . . .
H17C H 0.4662 1.4323 0.4714 0.074 Uiso 1 1 calc R . . . .
C18B C 0.6852(4) 1.7810(15) 0.3258(4) 0.044(5) Uani 1 1 d . U . . .
C18C C 0.6655(5) 1.1855(16) 0.3195(4) 0.055(6) Uani 1 1 d . . . . .
C19B C 0.6761(4) 1.7720(13) 0.3011(3) 0.038(5) Uani 1 1 d . . . . .
H19B H 0.6537 1.7595 0.2953 0.046 Uiso 1 1 calc R . . . .
C19C C 0.6596(4) 1.2142(12) 0.2950(3) 0.035(5) Uani 1 1 d . . . . .
H19C H 0.6435 1.2612 0.2902 0.041 Uiso 1 1 calc R . . . .
C20B C 0.6995(4) 1.7808(14) 0.2825(3) 0.038(5) Uani 1 1 d . . . . .
C20C C 0.6777(5) 1.1734(15) 0.2766(4) 0.048(6) Uani 1 1 d . . . . .
C21B C 0.7302(5) 1.8007(14) 0.2910(4) 0.044(5) Uani 1 1 d . U . . .
H21B H 0.7456 1.8079 0.2796 0.053 Uiso 1 1 calc R . . . .
C21C C 0.7004(5) 1.0996(19) 0.2838(4) 0.066(7) Uani 1 1 d . . . . .
H21C H 0.7114 1.0708 0.2715 0.079 Uiso 1 1 calc R . . . .
C22B C 0.7404(4) 1.8113(15) 0.3170(3) 0.046(6) Uani 1 1 d . . . . .
H22B H 0.7624 1.8281 0.3228 0.055 Uiso 1 1 calc R . . . .
C22C C 0.7067(6) 1.0688(19) 0.3076(4) 0.077(8) Uani 1 1 d . . . . .
H22C H 0.7228 1.0220 0.3125 0.093 Uiso 1 1 calc R . . . .
C23B C 0.7187(4) 1.7975(15) 0.3339(4) 0.046(5) Uani 1 1 d . . . . .
H23B H 0.7265 1.7992 0.3513 0.055 Uiso 1 1 calc R . . . .
C23C C 0.6877(5) 1.1104(17) 0.3251(4) 0.064(7) Uani 1 1 d . . . . .
H23C H 0.6902 1.0855 0.3416 0.077 Uiso 1 1 calc R . . . .
C24B C 0.5597(4) 1.7398(15) 0.1834(4) 0.053(6) Uani 1 1 d . . . . .
H24A H 0.5522 1.8034 0.1779 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.5461 1.7157 0.1956 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.5578 1.6972 0.1689 0.079 Uiso 1 1 calc GR . . . .
C24C C 0.6000(5) 1.5102(18) 0.1864(4) 0.072(7) Uani 1 1 d . . . . .
H24D H 0.5792 1.4888 0.1773 0.108 Uiso 1 1 calc GR . . . .
H24E H 0.6115 1.5493 0.1754 0.108 Uiso 1 1 calc GR . . . .
H24F H 0.5959 1.5478 0.2009 0.108 Uiso 1 1 calc GR . . . .
C25B C 0.5940(4) 1.7446(15) 0.1950(4) 0.043(5) Uani 1 1 d . . . . .
C25C C 0.6193(4) 1.4311(12) 0.1945(3) 0.028(4) Uani 1 1 d . . . . .
C26B C 0.6047(4) 1.7621(13) 0.2203(3) 0.035(5) Uani 1 1 d . U . . .
C26C C 0.6241(5) 1.4060(16) 0.2189(5) 0.066(7) Uani 1 1 d . . . . .
C27B C 0.5843(5) 1.761(2) 0.2411(4) 0.081(9) Uani 1 1 d . . . . .
H27A H 0.5915 1.7083 0.2526 0.121 Uiso 1 1 calc GR . . . .
H27B H 0.5613 1.7513 0.2343 0.121 Uiso 1 1 calc GR . . . .
H27C H 0.5868 1.8209 0.2502 0.121 Uiso 1 1 calc GR . . . .
C27C C 0.6189(7) 1.4665(18) 0.2419(4) 0.086(9) Uani 1 1 d . . . . .
H27D H 0.6221 1.4268 0.2569 0.129 Uiso 1 1 calc GR . . . .
H27E H 0.5967 1.4921 0.2396 0.129 Uiso 1 1 calc GR . . . .
H27F H 0.6347 1.5189 0.2437 0.129 Uiso 1 1 calc GR . . . .
C28B C 0.6981(5) 1.5131(15) 0.1662(4) 0.057(6) Uani 1 1 d . . . . .
H28A H 0.6831 1.5143 0.1504 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.6965 1.4514 0.1743 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.7205 1.5230 0.1627 0.085 Uiso 1 1 calc GR . . . .
C28C C 0.7338(5) 1.2795(17) 0.1568(4) 0.067(7) Uani 1 1 d . . . . .
H28D H 0.7457 1.2197 0.1559 0.100 Uiso 1 1 calc GR . . . .
H28E H 0.7492 1.3303 0.1624 0.100 Uiso 1 1 calc GR . . . .
H28F H 0.7223 1.2953 0.1402 0.100 Uiso 1 1 calc GR . . . .
C29B C 0.6888(5) 1.5914(14) 0.1832(3) 0.041(5) Uani 1 1 d . . . . .
C29C C 0.7101(5) 1.2696(16) 0.1743(4) 0.049(6) Uani 1 1 d . . . . .
C30B C 0.6959(4) 1.5851(13) 0.2096(4) 0.037(5) Uani 1 1 d . . . . .
C30C C 0.7192(5) 1.2517(13) 0.2004(4) 0.044(5) Uani 1 1 d . . . . .
C31B C 0.7144(5) 1.5143(16) 0.2255(4) 0.070(7) Uani 1 1 d . . . . .
H31A H 0.7351 1.5422 0.2332 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.7189 1.4594 0.2154 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.7016 1.4939 0.2386 0.106 Uiso 1 1 calc GR . . . .
C31C C 0.7547(5) 1.2432(18) 0.2140(4) 0.070(7) Uani 1 1 d . . . . .
H31D H 0.7568 1.2798 0.2295 0.104 Uiso 1 1 calc GR . . . .
H31E H 0.7699 1.2682 0.2032 0.104 Uiso 1 1 calc GR . . . .
H31F H 0.7597 1.1764 0.2178 0.104 Uiso 1 1 calc GR . . . .
C32B C 0.6923(5) 1.9927(16) 0.1583(4) 0.064(7) Uani 1 1 d . . . . .
H32A H 0.7146 1.9860 0.1545 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.6894 2.0561 0.1652 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.6768 1.9842 0.1431 0.096 Uiso 1 1 calc GR . . . .
C32C C 0.5907(7) 1.045(2) 0.1544(5) 0.111(11) Uani 1 1 d . . . . .
H32D H 0.5681 1.0417 0.1580 0.167 Uiso 1 1 calc GR . . . .
H32E H 0.6006 0.9822 0.1558 0.167 Uiso 1 1 calc GR . . . .
H32F H 0.5908 1.0695 0.1374 0.167 Uiso 1 1 calc GR . . . .
C33B C 0.6860(5) 1.9191(14) 0.1772(3) 0.043(5) Uani 1 1 d . U . . .
C33C C 0.6094(6) 1.1100(16) 0.1722(4) 0.059(6) Uani 1 1 d . . . . .
C34B C 0.7004(4) 1.9149(14) 0.2026(3) 0.035(5) Uani 1 1 d . . . . .
C34C C 0.6224(5) 1.0797(17) 0.1982(4) 0.066(7) Uani 1 1 d . . . . .
C35B C 0.7219(5) 1.9932(15) 0.2150(4) 0.057(6) Uani 1 1 d . . . . .
H35A H 0.7171 2.0021 0.2322 0.086 Uiso 1 1 calc GR . . . .
H35B H 0.7174 2.0524 0.2056 0.086 Uiso 1 1 calc GR . . . .
H35C H 0.7449 1.9759 0.2153 0.086 Uiso 1 1 calc GR . . . .
C35C C 0.6114(4) 0.9922(12) 0.2079(4) 0.047(6) Uani 1 1 d . . . . .
H35D H 0.6303 0.9534 0.2145 0.071 Uiso 1 1 calc GR . . . .
H35E H 0.5979 0.9575 0.1946 0.071 Uiso 1 1 calc GR . . . .
H35F H 0.5983 1.0062 0.2214 0.071 Uiso 1 1 calc GR . . . .
C36B C 0.6017(4) 1.6619(13) 0.1063(3) 0.032(5) Uani 1 1 d . U . . .
H36B H 0.5906 1.6331 0.1186 0.038 Uiso 1 1 calc R . . . .
C36C C 0.5986(4) 1.4118(12) 0.1043(3) 0.033(5) Uani 1 1 d . . . . .
H36C H 0.5883 1.4422 0.1168 0.040 Uiso 1 1 calc R . . . .
C37B C 0.6269(4) 1.7222(14) 0.1144(4) 0.042(5) Uani 1 1 d . . . . .
C37C C 0.6216(5) 1.3411(14) 0.1112(4) 0.046(5) Uani 1 1 d . U . . .
C38B C 0.6415(5) 1.7647(17) 0.0954(4) 0.061(7) Uani 1 1 d . . . . .
H38B H 0.6593 1.8070 0.0998 0.073 Uiso 1 1 calc R . . . .
C38C C 0.6362(5) 1.2923(17) 0.0924(4) 0.060(7) Uani 1 1 d . . . . .
H38C H 0.6504 1.2398 0.0963 0.072 Uiso 1 1 calc R . . . .
C39B C 0.6311(6) 1.7478(18) 0.0709(4) 0.069(7) Uani 1 1 d . . . . .
H39B H 0.6399 1.7822 0.0582 0.083 Uiso 1 1 calc R . . . .
C39C C 0.6282(6) 1.3265(17) 0.0671(4) 0.066(7) Uani 1 1 d . U . . .
H39C H 0.6397 1.3032 0.0542 0.080 Uiso 1 1 calc R . . . .
C40B C 0.6073(6) 1.679(2) 0.0649(4) 0.078(8) Uani 1 1 d . . . . .
H40B H 0.6021 1.6586 0.0480 0.093 Uiso 1 1 calc R . . . .
C40C C 0.6041(5) 1.3931(17) 0.0618(4) 0.058(7) Uani 1 1 d . . . . .
H40C H 0.5964 1.4088 0.0449 0.070 Uiso 1 1 calc R . . . .
B9 B 0.5557(6) 1.739(2) 0.4132(5) 0.053(5) Uani 1 1 d . U . . .
B10 B 0.6592(6) 1.770(2) 0.3439(5) 0.061(4) Uani 1 1 d . U . . .
B11 B 0.6854(5) 1.779(3) 0.2533(4) 0.066(9) Uani 1 1 d . . . . .
B12 B 0.6385(6) 1.7455(18) 0.1425(4) 0.044(6) Uani 1 1 d . U . . .
B13 B 0.5468(6) 1.3095(19) 0.4106(5) 0.050(7) Uani 1 1 d . . . . .
B14 B 0.6417(6) 1.2134(17) 0.3382(5) 0.044(6) Uani 1 1 d . . . . .
B15 B 0.6686(6) 1.2009(18) 0.2487(4) 0.044(6) Uani 1 1 d . . . . .
B16 B 0.6334(5) 1.3065(17) 0.1403(4) 0.040(6) Uani 1 1 d . . . . .
Pd1 Pd 0.94355(3) 1.03035(11) 0.42743(2) 0.0359(4) Uani 1 1 d . . . . .
Fe1 Fe 0.83810(6) 0.8153(2) 0.30170(5) 0.0315(7) Uani 1 1 d . . . . .
Fe2 Fe 0.89161(6) 0.8214(2) 0.12059(5) 0.0341(7) Uani 1 1 d . . . . .
Fe3 Fe 0.84849(7) 1.3158(2) 0.30653(5) 0.0408(8) Uani 1 1 d . . . . .
Fe4 Fe 0.90688(7) 1.3133(2) 0.12553(5) 0.0370(8) Uani 1 1 d . . . . .
O1 O 0.8893(3) 0.8502(10) 0.3426(2) 0.053(4) Uani 1 1 d . . . . .
O1A O 0.8325(3) 1.2863(14) 0.3571(3) 0.085(6) Uani 1 1 d . . . . .
O2 O 0.8500(3) 0.7720(12) 0.2511(2) 0.063(5) Uani 1 1 d . . . . .
O2A O 0.8012(3) 1.3346(12) 0.2626(2) 0.069(4) Uani 1 1 d . U . . .
O3 O 0.8349(3) 0.8963(9) 0.3497(2) 0.052(4) Uani 1 1 d . . . . .
O3A O 0.8736(4) 1.1791(11) 0.3451(2) 0.071(5) Uani 1 1 d . . . . .
O4 O 0.8093(4) 0.8957(11) 0.2546(2) 0.067(5) Uani 1 1 d . . . . .
O4A O 0.8568(4) 1.2934(14) 0.2541(3) 0.090(5) Uani 1 1 d . U . . .
O5 O 0.8519(4) 0.7297(10) 0.3520(2) 0.069(5) Uani 1 1 d . . . . .
O5A O 0.8867(5) 1.3410(12) 0.3553(3) 0.095(6) Uani 1 1 d . . . . .
O6 O 0.7962(3) 0.7278(9) 0.2608(2) 0.052(4) Uani 1 1 d . . . . .
O6A O 0.8467(4) 1.4486(13) 0.2663(3) 0.087(5) Uani 1 1 d . U . . .
O7 O 0.9589(3) 0.8120(11) 0.1115(3) 0.065(4) Uani 1 1 d . U . . .
O7A O 0.9236(3) 1.3040(9) 0.0756(2) 0.048(4) Uani 1 1 d . . . . .
O8 O 0.8710(4) 0.8320(11) 0.1695(3) 0.072(4) Uani 1 1 d . U . . .
O8A O 0.8401(3) 1.3238(10) 0.1375(2) 0.047(4) Uani 1 1 d . . . . .
O9 O 0.9243(4) 0.9277(13) 0.0858(3) 0.099(7) Uani 1 1 d . . . . .
O9A O 0.9481(3) 1.1764(8) 0.1043(2) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.8288(4) 0.8771(11) 0.1356(3) 0.069(4) Uani 1 1 d . U . . .
O10A O 0.8810(3) 1.2845(10) 0.1730(2) 0.056(4) Uani 1 1 d . . . . .
O11 O 0.9211(4) 0.7562(12) 0.0768(3) 0.076(4) Uani 1 1 d . U . . .
O11A O 0.9696(3) 1.3327(11) 0.1080(2) 0.061(4) Uani 1 1 d . . . . .
O12 O 0.8440(4) 0.7146(11) 0.1432(3) 0.069(4) Uani 1 1 d . U . . .
O12A O 0.8774(3) 1.4491(9) 0.1561(2) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.8821(3) 0.8314(11) 0.3178(3) 0.035(4) Uani 1 1 d . . . . .
N1A N 0.8214(4) 1.3049(13) 0.3315(3) 0.056(5) Uani 1 1 d . . . . .
N2 N 0.8638(4) 0.7936(12) 0.2755(3) 0.051(5) Uani 1 1 d . U . . .
N2A N 0.8055(4) 1.3199(12) 0.2882(3) 0.049(5) Uani 1 1 d . . . . .
N3 N 0.8260(4) 0.9058(11) 0.3250(3) 0.041(4) Uani 1 1 d . U . . .
N3A N 0.8663(4) 1.2045(11) 0.3190(3) 0.046(4) Uani 1 1 d . U . . .
N4 N 0.8160(3) 0.9097(11) 0.2803(3) 0.041(4) Uani 1 1 d . . . . .
N4A N 0.8604(6) 1.2515(13) 0.2780(3) 0.076(7) Uani 1 1 d . . . . .
N5 N 0.8352(4) 0.7240(13) 0.3268(3) 0.059(5) Uani 1 1 d . . . . .
N5A N 0.8787(5) 1.3775(14) 0.3309(4) 0.086(7) Uani 1 1 d . . . . .
N6 N 0.8082(4) 0.7240(12) 0.2854(3) 0.048(5) Uani 1 1 d . . . . .
N6A N 0.8589(4) 1.4281(11) 0.2913(3) 0.040(4) Uani 1 1 d . U . . .
N7 N 0.9374(4) 0.8179(11) 0.1295(3) 0.042(4) Uani 1 1 d . U . . .
N7A N 0.8987(4) 1.3182(11) 0.0898(3) 0.044(4) Uani 1 1 d . . . . .
N8 N 0.8975(4) 0.8338(11) 0.1552(3) 0.045(4) Uani 1 1 d . U . . .
N8A N 0.8603(4) 1.3108(11) 0.1191(3) 0.048(5) Uani 1 1 d . . . . .
N9 N 0.8989(4) 0.9215(13) 0.0996(3) 0.055(5) Uani 1 1 d . . . . .
N9A N 0.9290(4) 1.1965(11) 0.1226(3) 0.039(4) Uani 1 1 d . U . . .
N10 N 0.8541(4) 0.8948(13) 0.1216(3) 0.058(5) Uani 1 1 d . U . . .
N10A N 0.9015(4) 1.2540(14) 0.1566(3) 0.053(5) Uani 1 1 d . . . . .
N11 N 0.8972(4) 0.7388(13) 0.0929(3) 0.051(5) Uani 1 1 d . U . . .
N11A N 0.9472(4) 1.3774(11) 0.1227(3) 0.044(4) Uani 1 1 d . . . . .
N12 N 0.8640(4) 0.7180(11) 0.1240(3) 0.039(4) Uani 1 1 d . U . . .
N12A N 0.9039(4) 1.4307(10) 0.1422(3) 0.034(4) Uani 1 1 d . U . . .
N13 N 0.9117(4) 0.9311(11) 0.4179(3) 0.046(4) Uani 1 1 d . . . . .
N13A N 0.9087(3) 1.1269(12) 0.4191(3) 0.042(4) Uani 1 1 d . . . . .
N14 N 1.0206(3) 0.9367(11) 0.0627(2) 0.033(4) Uani 1 1 d . . . . .
N14A N 1.0234(3) 1.1353(10) 0.0623(3) 0.031(4) Uani 1 1 d . U . . .
C1 C 0.9412(4) 0.8288(15) 0.3151(4) 0.054(6) Uani 1 1 d . . . . .
H1A H 0.9443 0.8585 0.3317 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.9521 0.8673 0.3036 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.9508 0.7650 0.3163 0.080 Uiso 1 1 calc GR . . . .
C1A C 0.7646(5) 1.2849(18) 0.3441(4) 0.066(7) Uani 1 1 d . . . . .
H1AA H 0.7769 1.2612 0.3596 0.099 Uiso 1 1 calc GR . . . .
H1AB H 0.7490 1.2364 0.3370 0.099 Uiso 1 1 calc GR . . . .
H1AC H 0.7527 1.3425 0.3476 0.099 Uiso 1 1 calc GR . . . .
C2 C 0.9050(4) 0.8220(13) 0.3056(4) 0.035(5) Uani 1 1 d . . . . .
C2A C 0.7886(5) 1.3082(13) 0.3251(3) 0.041(5) Uani 1 1 d . . . . .
C3 C 0.8959(4) 0.8058(13) 0.2796(3) 0.034(5) Uani 1 1 d . U . . .
C3A C 0.7790(5) 1.3214(16) 0.2986(4) 0.050(6) Uani 1 1 d . . . . .
C4 C 0.9167(5) 0.8013(16) 0.2589(4) 0.059(6) Uani 1 1 d . U . . .
H4A H 0.9254 0.7368 0.2578 0.088 Uiso 1 1 calc GR . . . .
H4B H 0.9348 0.8463 0.2623 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.9034 0.8177 0.2430 0.088 Uiso 1 1 calc GR . . . .
C4A C 0.7465(5) 1.3340(15) 0.2862(4) 0.053(6) Uani 1 1 d . . . . .
H4AA H 0.7472 1.3630 0.2698 0.079 Uiso 1 1 calc GR . . . .
H4AB H 0.7343 1.3755 0.2963 0.079 Uiso 1 1 calc GR . . . .
H4AC H 0.7355 1.2722 0.2841 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.8000(5) 1.0532(16) 0.3340(4) 0.065(7) Uani 1 1 d . U . . .
H5A H 0.7855 1.0224 0.3446 0.098 Uiso 1 1 calc GR . . . .
H5B H 0.7883 1.1056 0.3248 0.098 Uiso 1 1 calc GR . . . .
H5C H 0.8193 1.0781 0.3446 0.098 Uiso 1 1 calc GR . . . .
C5A C 0.8990(5) 1.0517(12) 0.3136(4) 0.043(5) Uani 1 1 d . . . . .
H5AA H 0.9225 1.0630 0.3138 0.064 Uiso 1 1 calc GR . . . .
H5AB H 0.8918 1.0016 0.3015 0.064 Uiso 1 1 calc GR . . . .
H5AC H 0.8949 1.0320 0.3303 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.8101(4) 0.9846(14) 0.3166(3) 0.039(5) Uani 1 1 d . U . . .
C6A C 0.8801(5) 1.1430(15) 0.3062(4) 0.049(5) Uani 1 1 d . U . . .
C7 C 0.8032(5) 0.9797(14) 0.2902(3) 0.040(5) Uani 1 1 d . U . . .
C7A C 0.8749(6) 1.1751(16) 0.2797(4) 0.060(7) Uani 1 1 d . . . . .
C8 C 0.7856(5) 1.0581(17) 0.2738(4) 0.068(7) Uani 1 1 d . . . . .
H8A H 0.8010 1.1096 0.2718 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.7674 1.0830 0.2819 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.7771 1.0320 0.2574 0.101 Uiso 1 1 calc GR . . . .
C8A C 0.8817(7) 1.1113(15) 0.2575(4) 0.083(9) Uani 1 1 d . . . . .
H8AA H 0.8862 1.1514 0.2435 0.124 Uiso 1 1 calc GR . . . .
H8AB H 0.8626 1.0715 0.2522 0.124 Uiso 1 1 calc GR . . . .
H8AC H 0.9007 1.0707 0.2628 0.124 Uiso 1 1 calc GR . . . .
C9 C 0.8097(5) 0.5771(15) 0.3414(4) 0.061(6) Uani 1 1 d . U . . .
H9A H 0.8201 0.5970 0.3580 0.091 Uiso 1 1 calc GR . . . .
H9B H 0.8195 0.5173 0.3368 0.091 Uiso 1 1 calc GR . . . .
H9C H 0.7862 0.5679 0.3416 0.091 Uiso 1 1 calc GR . . . .
C9A C 0.9078(6) 1.5203(15) 0.3461(4) 0.070(7) Uani 1 1 d . . . . .
H9AA H 0.9013 1.5068 0.3625 0.105 Uiso 1 1 calc GR . . . .
H9AB H 0.9036 1.5872 0.3419 0.105 Uiso 1 1 calc GR . . . .
H9AC H 0.9312 1.5069 0.3465 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.8148(5) 0.6512(14) 0.3228(3) 0.046(6) Uani 1 1 d . . . . .
C10A C 0.8887(5) 1.4594(16) 0.3269(4) 0.053(6) Uani 1 1 d . U . . .
C11 C 0.8002(4) 0.6475(12) 0.2973(4) 0.033(5) Uani 1 1 d . . . . .
C11A C 0.8790(4) 1.4884(14) 0.3025(3) 0.038(5) Uani 1 1 d . U . . .
C12 C 0.7781(4) 0.5752(14) 0.2864(3) 0.045(5) Uani 1 1 d . . . . .
H12G H 0.7560 0.6017 0.2827 0.067 Uiso 1 1 calc GR . . . .
H12H H 0.7780 0.5222 0.2981 0.067 Uiso 1 1 calc GR . . . .
H12I H 0.7853 0.5524 0.2708 0.067 Uiso 1 1 calc GR . . . .
C12A C 0.8886(6) 1.5766(19) 0.2886(5) 0.093(9) Uani 1 1 d . . . . .
H12J H 0.9089 1.5640 0.2816 0.139 Uiso 1 1 calc GR . . . .
H12K H 0.8919 1.6303 0.3002 0.139 Uiso 1 1 calc GR . . . .
H12L H 0.8712 1.5920 0.2750 0.139 Uiso 1 1 calc GR . . . .
C13 C 0.8987(4) 0.9099(14) 0.3931(3) 0.038(5) Uani 1 1 d . . . . .
H13 H 0.9069 0.9459 0.3804 0.045 Uiso 1 1 calc R . . . .
C13A C 0.8982(5) 1.1625(15) 0.3950(4) 0.048(6) Uani 1 1 d . . . . .
H13A H 0.9090 1.1378 0.3820 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8752(4) 0.8421(13) 0.3852(3) 0.035(5) Uani 1 1 d . . . . .
C14A C 0.8738(4) 1.2299(13) 0.3878(4) 0.037(5) Uani 1 1 d . . . . .
C15 C 0.8613(5) 0.7853(18) 0.4044(4) 0.068(7) Uani 1 1 d . . . . .
H15 H 0.8458 0.7359 0.4004 0.082 Uiso 1 1 calc R . . . .
C15A C 0.8592(5) 1.2555(18) 0.4081(4) 0.060(7) Uani 1 1 d . . . . .
H15A H 0.8421 1.3010 0.4051 0.072 Uiso 1 1 calc R . . . .
C16 C 0.8730(6) 0.8108(19) 0.4287(4) 0.080(9) Uani 1 1 d . . . . .
H16 H 0.8636 0.7824 0.4421 0.096 Uiso 1 1 calc R . . . .
C16A C 0.8659(6) 1.225(2) 0.4312(4) 0.087(9) Uani 1 1 d . . . . .
H16A H 0.8538 1.2462 0.4439 0.105 Uiso 1 1 calc R . . . .
C17 C 0.8979(5) 0.8765(14) 0.4342(4) 0.044(5) Uani 1 1 d . U . . .
H17 H 0.9062 0.8841 0.4514 0.053 Uiso 1 1 calc R . . . .
C17A C 0.8910(5) 1.1608(15) 0.4365(4) 0.050(6) Uani 1 1 d . . . . .
H17A H 0.8962 1.1391 0.4533 0.060 Uiso 1 1 calc R . . . .
C18 C 0.8027(4) 0.7879(13) 0.2178(3) 0.032(4) Uani 1 1 d . U . . .
C18A C 0.8220(5) 1.3948(15) 0.2234(3) 0.046(5) Uani 1 1 d . . . . .
C19 C 0.8234(4) 0.8041(15) 0.2000(3) 0.048(5) Uani 1 1 d . U . . .
H19 H 0.8451 0.8242 0.2057 0.057 Uiso 1 1 calc R . . . .
C19A C 0.8387(4) 1.3615(16) 0.2054(4) 0.053(6) Uani 1 1 d . . . . .
H19A H 0.8547 1.3138 0.2101 0.064 Uiso 1 1 calc R . . . .
C20 C 0.8146(4) 0.7928(14) 0.1741(3) 0.039(5) Uani 1 1 d . . . . .
C20A C 0.8347(4) 1.3913(13) 0.1798(4) 0.038(5) Uani 1 1 d . . . . .
C21 C 0.7808(4) 0.7693(14) 0.1662(4) 0.046(5) Uani 1 1 d . . . . .
H21 H 0.7731 0.7611 0.1489 0.055 Uiso 1 1 calc R . . . .
C21A C 0.8103(4) 1.4599(15) 0.1735(4) 0.054(6) Uani 1 1 d . . . . .
H21A H 0.8057 1.4807 0.1567 0.064 Uiso 1 1 calc R . . . .
C22 C 0.7601(4) 0.7589(14) 0.1833(4) 0.045(5) Uani 1 1 d . . . . .
H22 H 0.7378 0.7468 0.1775 0.054 Uiso 1 1 calc R . . . .
C22A C 0.7927(5) 1.4987(18) 0.1916(4) 0.068(7) Uani 1 1 d . . . . .
H22A H 0.7769 1.5470 0.1872 0.082 Uiso 1 1 calc R . . . .
C23 C 0.7696(4) 0.7649(13) 0.2083(3) 0.036(5) Uani 1 1 d . U . . .
H23 H 0.7542 0.7538 0.2195 0.043 Uiso 1 1 calc R . . . .
C23A C 0.7986(6) 1.4655(16) 0.2160(4) 0.065(7) Uani 1 1 d . . . . .
H23A H 0.7864 1.4913 0.2281 0.078 Uiso 1 1 calc R . . . .
C24 C 0.9858(4) 0.8260(14) 0.1615(4) 0.044(5) Uani 1 1 d . . . . .
H24G H 0.9930 0.7627 0.1674 0.066 Uiso 1 1 calc GR . . . .
H24H H 0.9896 0.8714 0.1753 0.066 Uiso 1 1 calc GR . . . .
H24I H 0.9981 0.8456 0.1480 0.066 Uiso 1 1 calc GR . . . .
C24A C 0.8614(5) 1.3010(16) 0.0516(3) 0.062(7) Uani 1 1 d . . . . .
H24J H 0.8756 1.3381 0.0421 0.093 Uiso 1 1 calc GR . . . .
H24K H 0.8386 1.3199 0.0467 0.093 Uiso 1 1 calc GR . . . .
H24L H 0.8639 1.2333 0.0481 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.9509(4) 0.8235(14) 0.1520(3) 0.037(5) Uani 1 1 d . . . . .
C25A C 0.8706(5) 1.3181(16) 0.0779(3) 0.048(6) Uani 1 1 d . . . . .
C26 C 0.9262(4) 0.8258(16) 0.1687(4) 0.053(6) Uani 1 1 d . . . . .
C26A C 0.8460(5) 1.3180(16) 0.0956(4) 0.054(6) Uani 1 1 d . . . . .
C27 C 0.9334(5) 0.823(2) 0.1967(3) 0.075(8) Uani 1 1 d . . . . .
H27G H 0.9148 0.8496 0.2039 0.112 Uiso 1 1 calc GR . . . .
H27H H 0.9530 0.8608 0.2022 0.112 Uiso 1 1 calc GR . . . .
H27I H 0.9371 0.7573 0.2023 0.112 Uiso 1 1 calc GR . . . .
C27A C 0.8102(4) 1.3281(16) 0.0893(4) 0.051(6) Uani 1 1 d . . . . .
H27J H 0.8006 1.2661 0.0847 0.076 Uiso 1 1 calc GR . . . .
H27K H 0.8054 1.3722 0.0753 0.076 Uiso 1 1 calc GR . . . .
H27L H 0.8011 1.3529 0.1038 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.8803(5) 1.0680(15) 0.0770(4) 0.054(6) Uani 1 1 d . . . . .
H28G H 0.9033 1.0860 0.0777 0.080 Uiso 1 1 calc GR . . . .
H28H H 0.8676 1.1228 0.0814 0.080 Uiso 1 1 calc GR . . . .
H28I H 0.8719 1.0471 0.0600 0.080 Uiso 1 1 calc GR . . . .
C28A C 0.9526(5) 1.0529(13) 0.1433(3) 0.047(6) Uani 1 1 d . . . . .
H28J H 0.9403 0.9970 0.1365 0.071 Uiso 1 1 calc GR . . . .
H28K H 0.9603 1.0431 0.1610 0.071 Uiso 1 1 calc GR . . . .
H28L H 0.9714 1.0627 0.1342 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.8772(5) 0.9899(16) 0.0947(4) 0.046(5) Uani 1 1 d . . . . .
C29A C 0.9309(5) 1.1385(15) 0.1402(5) 0.066(7) Uani 1 1 d . . . . .
C30 C 0.8507(6) 0.9823(16) 0.1098(4) 0.065(7) Uani 1 1 d . . . . .
C30A C 0.9127(5) 1.1703(14) 0.1608(3) 0.038(5) Uani 1 1 d . . . . .
C31 C 0.8228(5) 1.0475(15) 0.1103(5) 0.069(7) Uani 1 1 d . . . . .
H31G H 0.8089 1.0243 0.1223 0.104 Uiso 1 1 calc GR . . . .
H31H H 0.8100 1.0506 0.0936 0.104 Uiso 1 1 calc GR . . . .
H31I H 0.8309 1.1110 0.1153 0.104 Uiso 1 1 calc GR . . . .
C31A C 0.9080(7) 1.1058(14) 0.1834(4) 0.076(8) Uani 1 1 d . . . . .
H31J H 0.9021 1.1450 0.1971 0.114 Uiso 1 1 calc GR . . . .
H31K H 0.9284 1.0718 0.1890 0.114 Uiso 1 1 calc GR . . . .
H31L H 0.8905 1.0599 0.1783 0.114 Uiso 1 1 calc GR . . . .
C32 C 0.8914(5) 0.5871(16) 0.0722(4) 0.069(7) Uani 1 1 d . . . . .
H32G H 0.9061 0.6132 0.0612 0.103 Uiso 1 1 calc GR . . . .
H32H H 0.8709 0.5670 0.0622 0.103 Uiso 1 1 calc GR . . . .
H32I H 0.9017 0.5324 0.0813 0.103 Uiso 1 1 calc GR . . . .
C32A C 0.9807(5) 1.5191(16) 0.1269(4) 0.072(7) Uani 1 1 d . . . . .
H32J H 0.9911 1.4897 0.1136 0.108 Uiso 1 1 calc GR . . . .
H32K H 0.9965 1.5225 0.1422 0.108 Uiso 1 1 calc GR . . . .
H32L H 0.9734 1.5833 0.1219 0.108 Uiso 1 1 calc GR . . . .
C33 C 0.8841(6) 0.6622(15) 0.0906(4) 0.058(6) Uani 1 1 d . . . . .
C33A C 0.9524(5) 1.4617(16) 0.1317(4) 0.054(6) Uani 1 1 d . U . . .
C34 C 0.8598(5) 0.6470(15) 0.1078(4) 0.049(6) Uani 1 1 d . U . . .
C34A C 0.9274(4) 1.4910(12) 0.1447(3) 0.031(4) Uani 1 1 d . . . . .
C35 C 0.8371(4) 0.5712(13) 0.1068(4) 0.040(5) Uani 1 1 d . . . . .
H35G H 0.8489 0.5111 0.1100 0.061 Uiso 1 1 calc GR . . . .
H35H H 0.8242 0.5692 0.0902 0.061 Uiso 1 1 calc GR . . . .
H35I H 0.8225 0.5808 0.1195 0.061 Uiso 1 1 calc GR . . . .
C35A C 0.9275(4) 1.5764(12) 0.1597(4) 0.047(6) Uani 1 1 d . . . . .
H35J H 0.9053 1.6020 0.1584 0.071 Uiso 1 1 calc GR . . . .
H35K H 0.9420 1.6237 0.1537 0.071 Uiso 1 1 calc GR . . . .
H35L H 0.9353 1.5612 0.1772 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.9972(4) 0.9096(13) 0.0769(3) 0.031(5) Uani 1 1 d . . . . .
H36 H 0.9987 0.9338 0.0934 0.037 Uiso 1 1 calc R . . . .
C36A C 1.0020(4) 1.1683(14) 0.0778(3) 0.039(5) Uani 1 1 d . . . . .
H36A H 1.0034 1.1423 0.0941 0.047 Uiso 1 1 calc R . . . .
C37 C 0.9718(5) 0.8507(15) 0.0690(3) 0.045(5) Uani 1 1 d . . . . .
C37A C 0.9796(4) 1.2337(13) 0.0712(3) 0.035(5) Uani 1 1 d . . . . .
C38 C 0.9705(6) 0.8105(18) 0.0468(4) 0.078(8) Uani 1 1 d . . . . .
H38 H 0.9515 0.7786 0.0391 0.093 Uiso 1 1 calc R . . . .
C38A C 0.9806(4) 1.2792(16) 0.0483(4) 0.055(6) Uani 1 1 d . . . . .
H38A H 0.9660 1.3297 0.0433 0.067 Uiso 1 1 calc R . . . .
C39 C 1.0001(8) 0.818(2) 0.0346(5) 0.125(14) Uani 1 1 d . . . . .
H39 H 1.0046 0.7720 0.0226 0.150 Uiso 1 1 calc R . . . .
C39A C 1.0023(6) 1.2513(16) 0.0336(4) 0.061(7) Uani 1 1 d . . . . .
H39A H 1.0020 1.2804 0.0177 0.073 Uiso 1 1 calc R . . . .
C40 C 1.0205(5) 0.889(2) 0.0404(4) 0.077(8) Uani 1 1 d . . . . .
H40 H 1.0352 0.9079 0.0292 0.092 Uiso 1 1 calc R . . . .
C40A C 1.0242(5) 1.1842(13) 0.0404(3) 0.036(5) Uani 1 1 d . . . . .
H40A H 1.0405 1.1700 0.0302 0.043 Uiso 1 1 calc R . . . .
B1 B 0.8625(5) 0.8344(15) 0.3573(4) 0.032(5) Uani 1 1 d . U . . .
B2 B 0.8141(5) 0.8038(14) 0.2471(4) 0.025(4) Uani 1 1 d . U . . .
B3 B 0.8407(5) 0.8037(14) 0.1554(3) 0.024(5) Uani 1 1 d . U . . .
B4 B 0.9444(6) 0.834(2) 0.0873(5) 0.053(5) Uani 1 1 d . U . . .
B5 B 0.8648(6) 1.2543(17) 0.3599(4) 0.041(6) Uani 1 1 d . . . . .
B6 B 0.8306(6) 1.368(2) 0.2519(5) 0.060(5) Uani 1 1 d . U . . .
B7 B 0.8577(6) 1.3615(16) 0.1614(4) 0.044(6) Uani 1 1 d . . . . .
B8 B 0.9549(6) 1.2642(18) 0.0910(4) 0.045(7) Uani 1 1 d . . . . .
F13 F 1.0129(5) 1.0268(19) 0.2548(3) 0.140 Uiso 0.5 1 d D . P A -1
F14 F 0.9634(5) 1.020(2) 0.2620(5) 0.140 Uiso 0.5 1 d D . P A -1
F15 F 0.9937(7) 0.8974(15) 0.2672(5) 0.140 Uiso 0.5 1 d D . P A -1
F16 F 1.0022(7) 1.015(2) 0.2922(3) 0.140 Uiso 0.5 1 d D . P A -1
B17 B 0.9930(6) 0.9913(18) 0.2688(3) 0.140 Uiso 0.5 1 d D . P A -1
F5 F 0.5823(4) 0.9369(10) 0.0209(2) 0.140 Uiso 1 1 d D . . . .
F6 F 0.5931(3) 0.9211(11) -0.0159(3) 0.140 Uiso 1 1 d D . . . .
F8 F 0.5846(4) 0.8006(9) 0.0053(3) 0.140 Uiso 1 1 d D . . . .
B18 B 0.5770(5) 0.8862(14) 0.0010(4) 0.140 Uiso 1 1 d D . . . .
F9 F 0.7378(3) 1.4526(10) -0.0367(3) 0.140 Uiso 1 1 d D . . . .
F10 F 0.7025(4) 1.5449(11) -0.0546(2) 0.140 Uiso 1 1 d D . . . .
F11 F 0.6952(3) 1.4801(11) -0.0210(3) 0.140 Uiso 1 1 d D . . . .
F12 F 0.7307(4) 1.5857(10) -0.0212(3) 0.140 Uiso 1 1 d D . . . .
B19 B 0.7157(5) 1.5147(14) -0.0341(4) 0.140 Uiso 1 1 d D . . . .
F7 F 0.5457(3) 0.8923(11) -0.0078(3) 0.140 Uiso 1 1 d D . . . .
F1 F 0.5371(7) 1.5634(17) 0.2245(5) 0.140 Uiso 0.5 1 d D . P B -1
F2 F 0.4935(6) 1.496(2) 0.2091(5) 0.140 Uiso 0.5 1 d D . P B -1
F3 F 0.5375(7) 1.4190(19) 0.2147(5) 0.140 Uiso 0.5 1 d D . P B -1
B20 B 0.5206(6) 1.4855(19) 0.2232(5) 0.140 Uiso 0.5 1 d D . P B -1
F4 F 0.5151(7) 1.462(2) 0.2455(4) 0.140 Uiso 0.5 1 d D . P B -1
F18 F 0.9520(4) 1.5558(10) 0.4039(3) 0.140 Uiso 1 1 d D . . . .
F17 F 0.9581(4) 1.6992(11) 0.3893(3) 0.140 Uiso 1 1 d D . . . .
B21 B 0.9448(5) 1.6464(15) 0.4043(4) 0.140 Uiso 1 1 d D . . . .
F19 F 0.9530(4) 1.6776(12) 0.4270(3) 0.140 Uiso 1 1 d D . . . .
F20 F 0.9124(3) 1.6538(12) 0.3993(3) 0.140 Uiso 1 1 d 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
Pd2 N13B 2.045(15) . ?
Pd2 N13C 1.94(2) . ?
Pd2 N14B 2.041(13) 2_655 ?
Pd2 N14C 2.028(15) 2_655 ?
Fe5 N1B 1.868(16) . ?
Fe5 N2B 1.819(19) . ?
Fe5 N3B 1.900(16) . ?
Fe5 N4B 1.93(2) . ?
Fe5 N5B 1.858(17) . ?
Fe5 N6B 1.874(17) . ?
Fe6 N7B 1.859(15) . ?
Fe6 N8B 1.869(15) . ?
Fe6 N9B 1.887(15) . ?
Fe6 N10B 1.861(18) . ?
Fe6 N11B 1.870(16) . ?
Fe6 N12B 1.881(14) . ?
Fe7 N1C 1.882(15) . ?
Fe7 N2C 1.928(13) . ?
Fe7 N3C 1.905(16) . ?
Fe7 N4C 1.923(17) . ?
Fe7 N5C 1.885(16) . ?
Fe7 N6C 1.858(18) . ?
Fe8 N7C 1.876(16) . ?
Fe8 N8C 1.894(18) . ?
Fe8 N9C 1.888(16) . ?
Fe8 N10C 1.867(18) . ?
Fe8 N11C 1.945(19) . ?
Fe8 N12C 1.885(18) . ?
O1B N1B 1.377(19) . ?
O1B B9 1.45(3) . ?
O1C N1C 1.413(18) . ?
O1C B13 1.46(3) . ?
O2B N2B 1.38(2) . ?
O2B B10 1.44(3) . ?
O2C N2C 1.398(17) . ?
O2C B14 1.44(3) . ?
O3B N3B 1.403(19) . ?
O3B B9 1.48(3) . ?
O3C N3C 1.386(19) . ?
O3C B13 1.46(3) . ?
O4B N4B 1.38(2) . ?
O4B B10 1.49(3) . ?
O4C N4C 1.388(19) . ?
O4C B14 1.48(3) . ?
O5B N5B 1.44(2) . ?
O5B B9 1.42(3) . ?
O5C N5C 1.318(18) . ?
O5C B13 1.50(3) . ?
O6B N6B 1.42(2) . ?
O6B B10 1.43(3) . ?
O6C N6C 1.404(19) . ?
O6C B14 1.52(3) . ?
O7B N7B 1.429(19) . ?
O7B B12 1.53(3) . ?
O7C N7C 1.372(19) . ?
O7C B16 1.46(3) . ?
O8B N8B 1.392(18) . ?
O8B B11 1.44(2) . ?
O8C N8C 1.40(2) . ?
O8C B15 1.48(3) . ?
O9B N9B 1.338(18) . ?
O9B B12 1.53(3) . ?
O9C N9C 1.374(19) . ?
O9C B16 1.45(2) . ?
O10B N10B 1.44(2) . ?
O10B B11 1.54(3) . ?
O10C N10C 1.37(2) . ?
O10C B15 1.50(3) . ?
O11B N11B 1.40(2) . ?
O11B B12 1.38(3) . ?
O11C N11C 1.41(2) . ?
O11C B16 1.46(3) . ?
O12B N12B 1.374(18) . ?
O12B B11 1.38(3) . ?
O12C N12C 1.41(2) . ?
O12C B15 1.40(3) . ?
N1B C2B 1.31(2) . ?
N1C C2C 1.34(2) . ?
N2B C3B 1.37(2) . ?
N2C C3C 1.29(2) . ?
N3B C6B 1.25(2) . ?
N3C C6C 1.36(2) . ?
N4B C7B 1.26(3) . ?
N4C C7C 1.29(2) . ?
N5B C10B 1.33(2) . ?
N5C C10C 1.43(2) . ?
N6B C11B 1.29(2) . ?
N6C C11C 1.28(2) . ?
N7B C25B 1.29(2) . ?
N7C C25C 1.28(2) . ?
N8B C26B 1.36(2) . ?
N8C C26C 1.40(3) . ?
N9B C29B 1.29(2) . ?
N9C C29C 1.26(2) . ?
N10B C30B 1.35(2) . ?
N10C C30C 1.33(2) . ?
N11B C33B 1.33(2) . ?
N11C C33C 1.30(3) . ?
N12B C34B 1.29(2) . ?
N12C C34C 1.33(3) . ?
N13B C13B 1.35(2) . ?
N13B C17B 1.35(2) . ?
N13C C13C 1.38(2) . ?
N13C C17C 1.29(2) . ?
N14B Pd2 2.041(13) 2_655 ?
N14B C36B 1.34(2) . ?
N14B C40B 1.33(3) . ?
N14C Pd2 2.028(15) 2_655 ?
N14C C36C 1.30(2) . ?
N14C C40C 1.39(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.48(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C2C 1.49(2) . ?
C2B C3B 1.40(2) . ?
C2C C3C 1.45(3) . ?
C3B C4B 1.48(2) . ?
C3C C4C 1.44(3) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C5B C6B 1.50(2) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C5C C6C 1.46(3) . ?
C6B C7B 1.44(3) . ?
C6C C7C 1.48(3) . ?
C7B C8B 1.50(3) . ?
C7C C8C 1.50(2) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9B C10B 1.50(2) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C9C C10C 1.50(3) . ?
C10B C11B 1.39(2) . ?
C10C C11C 1.46(3) . ?
C11B C12B 1.54(3) . ?
C11C C12C 1.50(3) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.46(3) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.44(2) . ?
C14B C15B 1.36(3) . ?
C14B B9 1.58(3) . ?
C14C C15C 1.41(3) . ?
C14C B13 1.54(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.40(3) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.47(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.40(3) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.42(3) . ?
C17B H17B 0.9500 . ?
C17C H17C 0.9500 . ?
C18B C19B 1.34(2) . ?
C18B C23B 1.41(2) . ?
C18B B10 1.55(3) . ?
C18C C19C 1.37(2) . ?
C18C C23C 1.40(3) . ?
C18C B14 1.55(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.49(2) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.44(3) . ?
C20B C21B 1.32(2) . ?
C20B B11 1.60(3) . ?
C20C C21C 1.42(3) . ?
C20C B15 1.56(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.42(2) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.35(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.37(2) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.43(3) . ?
C23B H23B 0.9500 . ?
C23C H23C 0.9500 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24B C25B 1.47(2) . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C24C C25C 1.40(3) . ?
C25B C26B 1.40(2) . ?
C25C C26C 1.36(3) . ?
C26B C27B 1.50(2) . ?
C26C C27C 1.54(3) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27C H27D 0.9800 . ?
C27C H27E 0.9800 . ?
C27C H27F 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C28B C29B 1.52(3) . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C28C H28F 0.9800 . ?
C28C C29C 1.46(3) . ?
C29B C30B 1.42(2) . ?
C29C C30C 1.43(3) . ?
C30B C31B 1.46(3) . ?
C30C C31C 1.55(3) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C31C H31D 0.9800 . ?
C31C H31E 0.9800 . ?
C31C H31F 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C32B C33B 1.50(3) . ?
C32C H32D 0.9800 . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C32C C33C 1.47(3) . ?
C33B C34B 1.42(2) . ?
C33C C34C 1.49(3) . ?
C34B C35B 1.51(3) . ?
C34C C35C 1.44(3) . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35C H35D 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.37(2) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.39(2) . ?
C37B C38B 1.39(3) . ?
C37B B12 1.56(3) . ?
C37C C38C 1.43(3) . ?
C37C B16 1.65(3) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.36(3) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.44(3) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.39(3) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.37(3) . ?
C40B H40B 0.9500 . ?
C40C H40C 0.9500 . ?
Pd1 N13 1.940(17) . ?
Pd1 N13A 1.986(16) . ?
Pd1 N14 2.000(14) 2_755 ?
Pd1 N14A 2.036(14) 2_755 ?
Fe1 N1 1.918(14) . ?
Fe1 N2 1.904(16) . ?
Fe1 N3 1.904(15) . ?
Fe1 N4 1.910(15) . ?
Fe1 N5 1.884(16) . ?
Fe1 N6 1.911(16) . ?
Fe2 N7 1.889(15) . ?
Fe2 N8 1.862(15) . ?
Fe2 N9 1.857(16) . ?
Fe2 N10 1.867(17) . ?
Fe2 N11 1.933(17) . ?
Fe2 N12 1.872(15) . ?
Fe3 N1A 1.869(15) . ?
Fe3 N2A 1.914(17) . ?
Fe3 N3A 1.822(16) . ?
Fe3 N4A 1.907(16) . ?
Fe3 N5A 1.897(19) . ?
Fe3 N6A 1.859(15) . ?
Fe4 N7A 1.915(16) . ?
Fe4 N8A 1.910(15) . ?
Fe4 N9A 1.900(16) . ?
Fe4 N10A 1.912(17) . ?
Fe4 N11A 1.919(16) . ?
Fe4 N12A 1.895(14) . ?
O1 N1 1.357(17) . ?
O1 B1 1.46(2) . ?
O1A N1A 1.42(2) . ?
O1A B5 1.39(2) . ?
O2 N2 1.400(19) . ?
O2 B2 1.53(2) . ?
O2A N2A 1.385(18) . ?
O2A B6 1.49(3) . ?
O3 N3 1.341(18) . ?
O3 B1 1.45(2) . ?
O3A N3A 1.443(19) . ?
O3A B5 1.40(3) . ?
O4 N4 1.390(18) . ?
O4 B2 1.38(2) . ?
O4A N4A 1.41(2) . ?
O4A B6 1.50(3) . ?
O5 N5 1.44(2) . ?
O5 B1 1.55(2) . ?
O5A N5A 1.41(2) . ?
O5A B5 1.56(3) . ?
O6 N6 1.357(18) . ?
O6 B2 1.54(2) . ?
O6A N6A 1.41(2) . ?
O6A B6 1.48(3) . ?
O7 N7 1.404(18) . ?
O7 B4 1.40(3) . ?
O7A N7A 1.377(18) . ?
O7A B8 1.54(3) . ?
O8 N8 1.422(19) . ?
O8 B3 1.43(2) . ?
O8A N8A 1.395(18) . ?
O8A B7 1.49(2) . ?
O9 N9 1.372(19) . ?
O9 B4 1.55(3) . ?
O9A N9A 1.370(17) . ?
O9A B8 1.48(3) . ?
O10 N10 1.39(2) . ?
O10 B3 1.52(2) . ?
O10A N10A 1.376(19) . ?
O10A B7 1.53(2) . ?
O11 N11 1.42(2) . ?
O11 B4 1.52(3) . ?
O11A N11A 1.444(19) . ?
O11A B8 1.41(3) . ?
O12 N12 1.416(18) . ?
O12 B3 1.43(2) . ?
O12A N12A 1.426(17) . ?
O12A B7 1.53(3) . ?
N1 C2 1.23(2) . ?
N1A C2A 1.35(2) . ?
N2 C3 1.32(2) . ?
N2A C3A 1.30(2) . ?
N3 C6 1.34(2) . ?
N3A C6A 1.29(2) . ?
N4 C7 1.27(2) . ?
N4A C7A 1.23(2) . ?
N5 C10 1.33(2) . ?
N5A C10A 1.25(3) . ?
N6 C11 1.32(2) . ?
N6A C11A 1.28(2) . ?
N7 C25 1.27(2) . ?
N7A C25A 1.25(2) . ?
N8 C26 1.31(2) . ?
N8A C26A 1.33(2) . ?
N9 C29 1.32(2) . ?
N9A C29A 1.25(2) . ?
N10 C30 1.39(3) . ?
N10A C30A 1.28(2) . ?
N11 C33 1.21(2) . ?
N11A C33A 1.29(2) . ?
N12 C34 1.32(2) . ?
N12A C34A 1.28(2) . ?
N13 C13 1.41(2) . ?
N13 C17 1.35(2) . ?
N13A C13A 1.41(2) . ?
N13A C17A 1.36(2) . ?
N14 Pd1 2.000(14) 2_755 ?
N14 C36 1.37(2) . ?
N14 C40 1.38(2) . ?
N14A Pd1 2.036(14) 2_755 ?
N14A C36A 1.38(2) . ?
N14A C40A 1.37(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.52(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.55(3) . ?
C2 C3 1.42(2) . ?
C2A C3A 1.44(3) . ?
C3 C4 1.50(2) . ?
C3A C4A 1.43(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.45(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C6A 1.53(3) . ?
C6 C7 1.42(2) . ?
C6A C7A 1.49(3) . ?
C7 C8 1.53(3) . ?
C7A C8A 1.56(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.48(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C10A 1.49(3) . ?
C10 C11 1.43(2) . ?
C10A C11A 1.39(3) . ?
C11 C12 1.44(2) . ?
C11A C12A 1.53(3) . ?
C12 H12G 0.9800 . ?
C12 H12H 0.9800 . ?
C12 H12I 0.9800 . ?
C12A H12J 0.9800 . ?
C12A H12K 0.9800 . ?
C12A H12L 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.40(3) . ?
C14 C15 1.49(3) . ?
C14 B1 1.53(3) . ?
C14A C15A 1.37(3) . ?
C14A B5 1.54(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.32(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.37(3) . ?
C17 H17 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C19 1.39(2) . ?
C18 C23 1.43(2) . ?
C18 B2 1.61(3) . ?
C18A C19A 1.35(2) . ?
C18A C23A 1.41(3) . ?
C18A B6 1.58(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.43(3) . ?
C20 C21 1.44(2) . ?
C20 B3 1.58(3) . ?
C20A C21A 1.40(2) . ?
C20A B7 1.52(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.35(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.41(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.36(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.39(3) . ?
C23 H23 0.9500 . ?
C23A H23A 0.9500 . ?
C24 H24G 0.9800 . ?
C24 H24H 0.9800 . ?
C24 H24I 0.9800 . ?
C24 C25 1.46(2) . ?
C24A H24J 0.9800 . ?
C24A H24K 0.9800 . ?
C24A H24L 0.9800 . ?
C24A C25A 1.44(2) . ?
C25 C26 1.45(2) . ?
C25A C26A 1.48(3) . ?
C26 C27 1.50(3) . ?
C26A C27A 1.48(3) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C27A H27J 0.9800 . ?
C27A H27K 0.9800 . ?
C27A H27L 0.9800 . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C28 C29 1.48(3) . ?
C28A H28J 0.9800 . ?
C28A H28K 0.9800 . ?
C28A H28L 0.9800 . ?
C28A C29A 1.50(3) . ?
C29 C30 1.45(3) . ?
C29A C30A 1.49(3) . ?
C30 C31 1.48(3) . ?
C30A C31A 1.56(3) . ?
C31 H31G 0.9800 . ?
C31 H31H 0.9800 . ?
C31 H31I 0.9800 . ?
C31A H31J 0.9800 . ?
C31A H31K 0.9800 . ?
C31A H31L 0.9800 . ?
C32 H32G 0.9800 . ?
C32 H32H 0.9800 . ?
C32 H32I 0.9800 . ?
C32 C33 1.51(3) . ?
C32A H32J 0.9800 . ?
C32A H32K 0.9800 . ?
C32A H32L 0.9800 . ?
C32A C33A 1.47(3) . ?
C33 C34 1.47(3) . ?
C33A C34A 1.39(3) . ?
C34 C35 1.42(2) . ?
C34A C35A 1.45(2) . ?
C35 H35G 0.9800 . ?
C35 H35H 0.9800 . ?
C35 H35I 0.9800 . ?
C35A H35J 0.9800 . ?
C35A H35K 0.9800 . ?
C35A H35L 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.36(2) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.32(2) . ?
C37 C38 1.32(3) . ?
C37 B4 1.62(3) . ?
C37A C38A 1.40(3) . ?
C37A B8 1.63(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.47(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.33(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.32(3) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.33(3) . ?
C40 H40 0.9500 . ?
C40A H40A 0.9500 . ?
F13 B17 1.29(2) . ?
F14 B17 1.295(15) . ?
F15 B17 1.33(2) . ?
F16 B17 1.313(14) . ?
F5 B18 1.286(18) . ?
F6 B18 1.297(18) . ?
F8 B18 1.259(18) . ?
B18 F7 1.318(19) . ?
F9 B19 1.284(19) . ?
F10 B19 1.240(18) . ?
F11 B19 1.273(18) . ?
F12 B19 1.324(19) . ?
F1 B20 1.29(2) . ?
F2 B20 1.27(2) . ?
F3 B20 1.29(2) . ?
B20 F4 1.30(2) . ?
F18 B21 1.312(19) . ?
F17 B21 1.278(18) . ?
B21 F19 1.300(19) . ?
B21 F20 1.332(19) . ?

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
N13C Pd2 N13B 92.4(7) . . ?
N13C Pd2 N14B 176.7(6) . 2_655 ?
N13C Pd2 N14C 88.4(7) . 2_655 ?
N14B Pd2 N13B 90.1(6) 2_655 . ?
N14C Pd2 N13B 178.1(6) 2_655 . ?
N14C Pd2 N14B 89.0(6) 2_655 2_655 ?
N1B Fe5 N3B 86.8(7) . . ?
N1B Fe5 N4B 137.2(9) . . ?
N1B Fe5 N6B 130.2(8) . . ?
N2B Fe5 N1B 78.5(8) . . ?
N2B Fe5 N3B 127.9(8) . . ?
N2B Fe5 N4B 82.8(9) . . ?
N2B Fe5 N5B 139.7(9) . . ?
N2B Fe5 N6B 87.9(8) . . ?
N3B Fe5 N4B 75.2(8) . . ?
N5B Fe5 N1B 84.3(8) . . ?
N5B Fe5 N3B 86.5(8) . . ?
N5B Fe5 N4B 131.5(9) . . ?
N5B Fe5 N6B 76.0(8) . . ?
N6B Fe5 N3B 135.7(7) . . ?
N6B Fe5 N4B 86.6(9) . . ?
N7B Fe6 N8B 77.3(7) . . ?
N7B Fe6 N9B 85.2(8) . . ?
N7B Fe6 N10B 122.5(9) . . ?
N7B Fe6 N11B 87.3(8) . . ?
N7B Fe6 N12B 146.5(8) . . ?
N8B Fe6 N9B 145.7(8) . . ?
N8B Fe6 N11B 121.8(7) . . ?
N8B Fe6 N12B 85.1(7) . . ?
N10B Fe6 N8B 86.9(8) . . ?
N10B Fe6 N9B 77.9(8) . . ?
N10B Fe6 N11B 144.1(8) . . ?
N10B Fe6 N12B 84.1(7) . . ?
N11B Fe6 N9B 86.0(8) . . ?
N11B Fe6 N12B 78.0(7) . . ?
N12B Fe6 N9B 122.9(7) . . ?
N1C Fe7 N2C 76.9(6) . . ?
N1C Fe7 N3C 85.2(7) . . ?
N1C Fe7 N4C 119.1(7) . . ?
N1C Fe7 N5C 83.1(7) . . ?
N3C Fe7 N2C 149.4(7) . . ?
N3C Fe7 N4C 78.9(7) . . ?
N4C Fe7 N2C 88.2(7) . . ?
N5C Fe7 N2C 116.6(7) . . ?
N5C Fe7 N3C 85.1(7) . . ?
N5C Fe7 N4C 150.9(7) . . ?
N6C Fe7 N1C 148.3(7) . . ?
N6C Fe7 N2C 86.3(7) . . ?
N6C Fe7 N3C 120.1(7) . . ?
N6C Fe7 N4C 86.4(8) . . ?
N6C Fe7 N5C 80.8(7) . . ?
N7C Fe8 N8C 76.8(8) . . ?
N7C Fe8 N9C 87.9(8) . . ?
N7C Fe8 N11C 83.0(8) . . ?
N7C Fe8 N12C 141.2(7) . . ?
N8C Fe8 N11C 116.8(8) . . ?
N9C Fe8 N8C 147.5(9) . . ?
N9C Fe8 N11C 88.9(8) . . ?
N10C Fe8 N7C 129.2(9) . . ?
N10C Fe8 N8C 89.6(9) . . ?
N10C Fe8 N9C 78.1(7) . . ?
N10C Fe8 N11C 144.0(10) . . ?
N10C Fe8 N12C 83.2(8) . . ?
N12C Fe8 N8C 83.8(8) . . ?
N12C Fe8 N9C 123.6(8) . . ?
N12C Fe8 N11C 76.3(8) . . ?
N1B O1B B9 113.3(15) . . ?
N1C O1C B13 112.5(16) . . ?
N2B O2B B10 112.4(17) . . ?
N2C O2C B14 114.3(14) . . ?
N3B O3B B9 113.3(16) . . ?
N3C O3C B13 111.5(15) . . ?
N4B O4B B10 114.5(18) . . ?
N4C O4C B14 114.5(14) . . ?
B9 O5B N5B 111.2(16) . . ?
N5C O5C B13 109.1(14) . . ?
N6B O6B B10 117.4(18) . . ?
N6C O6C B14 112.0(14) . . ?
N7B O7B B12 111.5(14) . . ?
N7C O7C B16 113.9(15) . . ?
N8B O8B B11 111.9(14) . . ?
N8C O8C B15 113.5(16) . . ?
N9B O9B B12 111.9(14) . . ?
N9C O9C B16 112.0(14) . . ?
N10B O10B B11 110.1(14) . . ?
N10C O10C B15 113.8(15) . . ?
B12 O11B N11B 115.4(17) . . ?
N11C O11C B16 109.1(16) . . ?
N12B O12B B11 114.1(15) . . ?
B15 O12C N12C 115.7(15) . . ?
O1B N1B Fe5 124.5(12) . . ?
C2B N1B Fe5 119.6(13) . . ?
C2B N1B O1B 114.9(15) . . ?
O1C N1C Fe7 123.0(11) . . ?
C2C N1C Fe7 120.2(12) . . ?
C2C N1C O1C 114.9(14) . . ?
O2B N2B Fe5 126.3(15) . . ?
C3B N2B Fe5 120.8(14) . . ?
C3B N2B O2B 112.8(17) . . ?
O2C N2C Fe7 121.1(10) . . ?
C3C N2C Fe7 120.8(13) . . ?
C3C N2C O2C 116.7(15) . . ?
O3B N3B Fe5 122.5(12) . . ?
C6B N3B Fe5 122.1(13) . . ?
C6B N3B O3B 115.3(16) . . ?
O3C N3C Fe7 123.8(12) . . ?
C6C N3C Fe7 119.1(13) . . ?
C6C N3C O3C 117.0(16) . . ?
O4B N4B Fe5 120.6(16) . . ?
C7B N4B Fe5 120.5(17) . . ?
C7B N4B O4B 118(2) . . ?
O4C N4C Fe7 120.9(13) . . ?
C7C N4C Fe7 119.7(13) . . ?
C7C N4C O4C 118.6(16) . . ?
O5B N5B Fe5 123.3(14) . . ?
C10B N5B Fe5 122.2(13) . . ?
C10B N5B O5B 114.3(16) . . ?
O5C N5C Fe7 130.1(12) . . ?
O5C N5C C10C 110.7(14) . . ?
C10C N5C Fe7 115.9(13) . . ?
O6B N6B Fe5 119.8(13) . . ?
C11B N6B Fe5 121.3(14) . . ?
C11B N6B O6B 118.5(17) . . ?
O6C N6C Fe7 123.7(12) . . ?
C11C N6C Fe7 120.9(15) . . ?
C11C N6C O6C 115.0(17) . . ?
O7B N7B Fe6 123.5(11) . . ?
C25B N7B Fe6 123.1(13) . . ?
C25B N7B O7B 113.0(14) . . ?
O7C N7C Fe8 121.2(13) . . ?
C25C N7C Fe8 123.0(13) . . ?
C25C N7C O7C 115.8(16) . . ?
O8B N8B Fe6 125.3(11) . . ?
C26B N8B Fe6 118.0(12) . . ?
C26B N8B O8B 115.9(14) . . ?
O8C N8C Fe8 123.8(14) . . ?
O8C N8C C26C 117.8(18) . . ?
C26C N8C Fe8 116.3(16) . . ?
O9B N9B Fe6 126.1(13) . . ?
C29B N9B Fe6 118.4(13) . . ?
C29B N9B O9B 115.3(16) . . ?
O9C N9C Fe8 122.8(12) . . ?
C29C N9C Fe8 120.9(14) . . ?
C29C N9C O9C 116.1(16) . . ?
O10B N10B Fe6 122.8(13) . . ?
C30B N10B Fe6 121.6(15) . . ?
C30B N10B O10B 115.4(16) . . ?
O10C N10C Fe8 124.1(13) . . ?
C30C N10C Fe8 118.4(14) . . ?
C30C N10C O10C 117.4(17) . . ?
O11B N11B Fe6 122.0(12) . . ?
C33B N11B Fe6 121.4(13) . . ?
C33B N11B O11B 116.1(16) . . ?
O11C N11C Fe8 122.7(14) . . ?
C33C N11C Fe8 122.8(16) . . ?
C33C N11C O11C 112.8(18) . . ?
O12B N12B Fe6 123.3(11) . . ?
C34B N12B Fe6 118.3(12) . . ?
C34B N12B O12B 118.3(14) . . ?
O12C N12C Fe8 122.8(13) . . ?
C34C N12C Fe8 121.5(15) . . ?
C34C N12C O12C 115.0(17) . . ?
C13B N13B Pd2 118.7(13) . . ?
C17B N13B Pd2 119.3(12) . . ?
C17B N13B C13B 121.4(17) . . ?
C13C N13C Pd2 123.4(12) . . ?
C17C N13C Pd2 121.5(16) . . ?
C17C N13C C13C 114(2) . . ?
C36B N14B Pd2 121.8(12) . 2_655 ?
C40B N14B Pd2 119.7(14) . 2_655 ?
C40B N14B C36B 118.1(17) . . ?
C36C N14C Pd2 119.3(12) . 2_655 ?
C36C N14C C40C 121.3(17) . . ?
C40C N14C Pd2 119.3(13) . 2_655 ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
N1B C2B C1B 124.0(16) . . ?
N1B C2B C3B 112.4(17) . . ?
C3B C2B C1B 123.6(17) . . ?
N1C C2C C1C 123.7(16) . . ?
N1C C2C C3C 110.2(16) . . ?
C3C C2C C1C 125.6(18) . . ?
N2B C3B C2B 108.6(17) . . ?
N2B C3B C4B 123.3(17) . . ?
C2B C3B C4B 128.2(17) . . ?
N2C C3C C2C 110.0(17) . . ?
N2C C3C C4C 126(2) . . ?
C4C C3C C2C 124(2) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
C6B C5B H5BC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
C6C C5C H5CC 109.5 . . ?
N3B C6B C5B 127.2(17) . . ?
N3B C6B C7B 111.0(17) . . ?
C7B C6B C5B 121.8(18) . . ?
N3C C6C C5C 126.6(18) . . ?
N3C C6C C7C 109.4(16) . . ?
C5C C6C C7C 124.0(17) . . ?
N4B C7B C6B 111.1(19) . . ?
N4B C7B C8B 125(2) . . ?
C6B C7B C8B 123.2(19) . . ?
N4C C7C C6C 112.5(16) . . ?
N4C C7C C8C 125.5(17) . . ?
C6C C7C C8C 121.8(17) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C10C C9C H9CA 109.5 . . ?
C10C C9C H9CB 109.5 . . ?
C10C C9C H9CC 109.5 . . ?
N5B C10B C9B 126.9(17) . . ?
N5B C10B C11B 108.3(16) . . ?
C11B C10B C9B 124.8(17) . . ?
N5C C10C C9C 126.0(17) . . ?
N5C C10C C11C 108.2(17) . . ?
C11C C10C C9C 126(2) . . ?
N6B C11B C10B 112.1(18) . . ?
N6B C11B C12B 121.5(18) . . ?
C10B C11B C12B 126.4(17) . . ?
N6C C11C C10C 113.0(19) . . ?
N6C C11C C12C 126(2) . . ?
C10C C11C C12C 121(2) . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
C11C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
N13B C13B H13B 120.2 . . ?
N13B C13B C14B 119.7(18) . . ?
C14B C13B H13B 120.2 . . ?
N13C C13C H13C 116.2 . . ?
N13C C13C C14C 127.5(17) . . ?
C14C C13C H13C 116.3 . . ?
C13B C14B B9 119.4(19) . . ?
C15B C14B C13B 117.6(18) . . ?
C15B C14B B9 123(2) . . ?
C13C C14C B13 123.1(17) . . ?
C15C C14C C13C 114.7(18) . . ?
C15C C14C B13 121.9(19) . . ?
C14B C15B H15B 119.2 . . ?
C14B C15B C16B 121.6(19) . . ?
C16B C15B H15B 119.2 . . ?
C14C C15C H15C 121.5 . . ?
C14C C15C C16C 117(2) . . ?
C16C C15C H15C 121.5 . . ?
C15B C16B H16B 120.9 . . ?
C17B C16B C15B 118.2(19) . . ?
C17B C16B H16B 120.9 . . ?
C15C C16C H16C 120.8 . . ?
C17C C16C C15C 118(2) . . ?
C17C C16C H16C 120.8 . . ?
N13B C17B C16B 120.9(17) . . ?
N13B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
N13C C17C C16C 125(2) . . ?
N13C C17C H17C 117.6 . . ?
C16C C17C H17C 117.6 . . ?
C19B C18B C23B 116.9(17) . . ?
C19B C18B B10 119.4(18) . . ?
C23B C18B B10 123.7(19) . . ?
C19C C18C C23C 117.0(19) . . ?
C19C C18C B14 120.3(19) . . ?
C23C C18C B14 120.3(19) . . ?
C18B C19B H19B 118.6 . . ?
C18B C19B C20B 122.9(17) . . ?
C20B C19B H19B 118.6 . . ?
C18C C19C H19C 119.8 . . ?
C18C C19C C20C 120.4(18) . . ?
C20C C19C H19C 119.8 . . ?
C19B C20B B11 118.7(15) . . ?
C21B C20B C19B 117.5(17) . . ?
C21B C20B B11 123.4(17) . . ?
C19C C20C B15 119.4(18) . . ?
C21C C20C C19C 119.2(18) . . ?
C21C C20C B15 121(2) . . ?
C20B C21B H21B 119.7 . . ?
C20B C21B C22B 120.7(18) . . ?
C22B C21B H21B 119.7 . . ?
C20C C21C H21C 118.9 . . ?
C22C C21C C20C 122(2) . . ?
C22C C21C H21C 118.9 . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B C21B 120.6(17) . . ?
C23B C22B H22B 119.7 . . ?
C21C C22C H22C 121.8 . . ?
C21C C22C C23C 116(2) . . ?
C23C C22C H22C 121.8 . . ?
C18B C23B H23B 119.4 . . ?
C22B C23B C18B 121.2(18) . . ?
C22B C23B H23B 119.4 . . ?
C18C C23C C22C 124(2) . . ?
C18C C23C H23C 117.8 . . ?
C22C C23C H23C 117.8 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C25B C24B H24A 109.5 . . ?
C25B C24B H24B 109.5 . . ?
C25B C24B H24C 109.5 . . ?
H24D C24C H24E 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C25C C24C H24D 109.5 . . ?
C25C C24C H24E 109.5 . . ?
C25C C24C H24F 109.5 . . ?
N7B C25B C24B 125.0(17) . . ?
N7B C25B C26B 109.3(15) . . ?
C26B C25B C24B 125.7(16) . . ?
N7C C25C C24C 127.2(18) . . ?
N7C C25C C26C 111.5(17) . . ?
C26C C25C C24C 120.8(19) . . ?
N8B C26B C25B 111.5(15) . . ?
N8B C26B C27B 121.8(16) . . ?
C25B C26B C27B 126.6(17) . . ?
N8C C26C C27C 120(2) . . ?
C25C C26C N8C 111.2(19) . . ?
C25C C26C C27C 128(2) . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26C C27C H27D 109.5 . . ?
C26C C27C H27E 109.5 . . ?
C26C C27C H27F 109.5 . . ?
H27D C27C H27E 109.5 . . ?
H27D C27C H27F 109.5 . . ?
H27E C27C H27F 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C29B C28B H28A 109.5 . . ?
C29B C28B H28B 109.5 . . ?
C29B C28B H28C 109.5 . . ?
H28D C28C H28E 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
C29C C28C H28D 109.5 . . ?
C29C C28C H28E 109.5 . . ?
C29C C28C H28F 109.5 . . ?
N9B C29B C28B 122.6(17) . . ?
N9B C29B C30B 115.3(17) . . ?
C30B C29B C28B 122.0(18) . . ?
N9C C29C C28C 125.8(19) . . ?
N9C C29C C30C 110.7(17) . . ?
C30C C29C C28C 123.3(19) . . ?
N10B C30B C29B 106.5(17) . . ?
N10B C30B C31B 122.4(18) . . ?
C29B C30B C31B 130.8(19) . . ?
N10C C30C C29C 111.5(18) . . ?
N10C C30C C31C 122.8(18) . . ?
C29C C30C C31C 125.6(18) . . ?
C30B C31B H31A 109.5 . . ?
C30B C31B H31B 109.5 . . ?
C30B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C30C C31C H31D 109.5 . . ?
C30C C31C H31E 109.5 . . ?
C30C C31C H31F 109.5 . . ?
H31D C31C H31E 109.5 . . ?
H31D C31C H31F 109.5 . . ?
H31E C31C H31F 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C33B C32B H32A 109.5 . . ?
C33B C32B H32B 109.5 . . ?
C33B C32B H32C 109.5 . . ?
H32D C32C H32E 109.5 . . ?
H32D C32C H32F 109.5 . . ?
H32E C32C H32F 109.5 . . ?
C33C C32C H32D 109.5 . . ?
C33C C32C H32E 109.5 . . ?
C33C C32C H32F 109.5 . . ?
N11B C33B C32B 126.3(17) . . ?
N11B C33B C34B 107.2(17) . . ?
C34B C33B C32B 126.5(18) . . ?
N11C C33C C32C 131(2) . . ?
N11C C33C C34C 107.1(19) . . ?
C32C C33C C34C 122(2) . . ?
N12B C34B C33B 114.8(17) . . ?
N12B C34B C35B 122.1(16) . . ?
C33B C34B C35B 122.8(17) . . ?
N12C C34C C33C 111.4(17) . . ?
N12C C34C C35C 129(2) . . ?
C35C C34C C33C 120(2) . . ?
C34B C35B H35A 109.5 . . ?
C34B C35B H35B 109.5 . . ?
C34B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C34C C35C H35D 109.5 . . ?
C34C C35C H35E 109.5 . . ?
C34C C35C H35F 109.5 . . ?
H35D C35C H35E 109.5 . . ?
H35D C35C H35F 109.5 . . ?
H35E C35C H35F 109.5 . . ?
N14B C36B H36B 117.3 . . ?
N14B C36B C37B 125.4(17) . . ?
C37B C36B H36B 117.3 . . ?
N14C C36C H36C 118.9 . . ?
N14C C36C C37C 122.1(18) . . ?
C37C C36C H36C 118.9 . . ?
C36B C37B C38B 114.4(18) . . ?
C36B C37B B12 124.3(18) . . ?
C38B C37B B12 121.2(18) . . ?
C36C C37C C38C 119.4(18) . . ?
C36C C37C B16 124.7(18) . . ?
C38C C37C B16 115.9(18) . . ?
C37B C38B H38B 118.9 . . ?
C39B C38B C37B 122(2) . . ?
C39B C38B H38B 118.9 . . ?
C37C C38C H38C 121.6 . . ?
C37C C38C C39C 117(2) . . ?
C39C C38C H38C 121.6 . . ?
C38B C39B H39B 121.0 . . ?
C38B C39B C40B 118(2) . . ?
C40B C39B H39B 121.0 . . ?
C38C C39C H39C 120.4 . . ?
C40C C39C C38C 119(2) . . ?
C40C C39C H39C 120.4 . . ?
N14B C40B C39B 121.0(19) . . ?
N14B C40B H40B 119.5 . . ?
C39B C40B H40B 119.5 . . ?
N14C C40C H40C 119.8 . . ?
C39C C40C N14C 120(2) . . ?
C39C C40C H40C 119.8 . . ?
O1B B9 O3B 107.8(19) . . ?
O1B B9 C14B 105.9(18) . . ?
O3B B9 C14B 108.2(19) . . ?
O5B B9 O1B 118(2) . . ?
O5B B9 O3B 104.2(19) . . ?
O5B B9 C14B 112.0(19) . . ?
O2B B10 O4B 106(2) . . ?
O2B B10 C18B 111(2) . . ?
O4B B10 C18B 112(2) . . ?
O6B B10 O2B 113(2) . . ?
O6B B10 O4B 105(2) . . ?
O6B B10 C18B 110(2) . . ?
O8B B11 O10B 106(2) . . ?
O8B B11 C20B 111.9(16) . . ?
O10B B11 C20B 103(2) . . ?
O12B B11 O8B 116(2) . . ?
O12B B11 O10B 107.0(17) . . ?
O12B B11 C20B 111.1(19) . . ?
O7B B12 O9B 105.0(17) . . ?
O7B B12 C37B 107.1(17) . . ?
O9B B12 C37B 103.0(16) . . ?
O11B B12 O7B 108.4(18) . . ?
O11B B12 O9B 113.4(18) . . ?
O11B B12 C37B 118.9(19) . . ?
O1C B13 O5C 111.5(17) . . ?
O1C B13 C14C 107.0(19) . . ?
O3C B13 O1C 111.5(18) . . ?
O3C B13 O5C 107.9(18) . . ?
O3C B13 C14C 108.7(17) . . ?
O5C B13 C14C 110.1(18) . . ?
O2C B14 O4C 112.4(17) . . ?
O2C B14 O6C 108.5(17) . . ?
O2C B14 C18C 110.2(18) . . ?
O4C B14 O6C 107.6(17) . . ?
O4C B14 C18C 110.2(18) . . ?
O6C B14 C18C 107.8(17) . . ?
O8C B15 O10C 109.9(18) . . ?
O8C B15 C20C 109.5(18) . . ?
O10C B15 C20C 110.5(17) . . ?
O12C B15 O8C 107.8(18) . . ?
O12C B15 O10C 108.0(18) . . ?
O12C B15 C20C 111.0(18) . . ?
O7C B16 C37C 104.7(17) . . ?
O9C B16 O7C 111.7(17) . . ?
O9C B16 O11C 116.7(19) . . ?
O9C B16 C37C 111.0(16) . . ?
O11C B16 O7C 106.3(17) . . ?
O11C B16 C37C 105.4(16) . . ?
N13 Pd1 N13A 89.4(6) . . ?
N13 Pd1 N14 92.6(6) . 2_755 ?
N13 Pd1 N14A 179.2(6) . 2_755 ?
N13A Pd1 N14 177.3(6) . 2_755 ?
N13A Pd1 N14A 90.1(6) . 2_755 ?
N14 Pd1 N14A 87.8(6) 2_755 2_755 ?
N2 Fe1 N1 76.5(7) . . ?
N2 Fe1 N3 145.1(7) . . ?
N2 Fe1 N4 86.0(7) . . ?
N2 Fe1 N6 86.6(7) . . ?
N3 Fe1 N1 86.5(6) . . ?
N3 Fe1 N4 77.8(7) . . ?
N3 Fe1 N6 123.0(6) . . ?
N4 Fe1 N1 122.4(7) . . ?
N4 Fe1 N6 88.0(7) . . ?
N5 Fe1 N1 84.5(7) . . ?
N5 Fe1 N2 121.4(8) . . ?
N5 Fe1 N3 86.2(7) . . ?
N5 Fe1 N4 147.0(7) . . ?
N5 Fe1 N6 76.8(7) . . ?
N6 Fe1 N1 143.1(7) . . ?
N7 Fe2 N11 87.7(7) . . ?
N8 Fe2 N7 75.9(7) . . ?
N8 Fe2 N10 85.1(7) . . ?
N8 Fe2 N11 145.1(7) . . ?
N8 Fe2 N12 88.5(7) . . ?
N9 Fe2 N7 86.3(7) . . ?
N9 Fe2 N8 122.1(7) . . ?
N9 Fe2 N10 78.5(8) . . ?
N9 Fe2 N11 86.6(7) . . ?
N9 Fe2 N12 143.2(7) . . ?
N10 Fe2 N7 144.3(8) . . ?
N10 Fe2 N11 122.9(7) . . ?
N10 Fe2 N12 84.8(7) . . ?
N12 Fe2 N7 123.8(7) . . ?
N12 Fe2 N11 75.3(7) . . ?
N1A Fe3 N2A 76.8(7) . . ?
N1A Fe3 N4A 141.8(9) . . ?
N1A Fe3 N5A 86.5(9) . . ?
N3A Fe3 N1A 84.9(7) . . ?
N3A Fe3 N2A 121.1(7) . . ?
N3A Fe3 N4A 75.8(7) . . ?
N3A Fe3 N5A 86.7(8) . . ?
N3A Fe3 N6A 142.2(7) . . ?
N4A Fe3 N2A 85.3(8) . . ?
N5A Fe3 N2A 145.4(9) . . ?
N5A Fe3 N4A 124.1(10) . . ?
N6A Fe3 N1A 125.8(7) . . ?
N6A Fe3 N2A 90.0(7) . . ?
N6A Fe3 N4A 87.0(7) . . ?
N6A Fe3 N5A 75.3(8) . . ?
N7A Fe4 N11A 86.5(7) . . ?
N8A Fe4 N7A 77.4(7) . . ?
N8A Fe4 N10A 85.3(7) . . ?
N8A Fe4 N11A 149.2(7) . . ?
N9A Fe4 N7A 88.1(7) . . ?
N9A Fe4 N8A 116.9(7) . . ?
N9A Fe4 N10A 79.1(7) . . ?
N9A Fe4 N11A 88.1(7) . . ?
N10A Fe4 N7A 150.9(7) . . ?
N10A Fe4 N11A 118.7(7) . . ?
N12A Fe4 N7A 115.7(6) . . ?
N12A Fe4 N8A 88.5(6) . . ?
N12A Fe4 N9A 149.2(6) . . ?
N12A Fe4 N10A 86.6(7) . . ?
N12A Fe4 N11A 75.0(7) . . ?
N1 O1 B1 115.3(13) . . ?
B5 O1A N1A 110.2(15) . . ?
N2 O2 B2 109.3(13) . . ?
N2A O2A B6 115.6(15) . . ?
N3 O3 B1 116.1(14) . . ?
B5 O3A N3A 109.5(15) . . ?
B2 O4 N4 114.2(15) . . ?
N4A O4A B6 110.5(16) . . ?
N5 O5 B1 108.2(13) . . ?
N5A O5A B5 111.4(15) . . ?
N6 O6 B2 111.2(13) . . ?
N6A O6A B6 115.0(17) . . ?
B4 O7 N7 113.8(15) . . ?
N7A O7A B8 112.7(14) . . ?
N8 O8 B3 113.5(14) . . ?
N8A O8A B7 113.5(14) . . ?
N9 O9 B4 111.2(16) . . ?
N9A O9A B8 110.0(13) . . ?
N10 O10 B3 107.9(14) . . ?
N10A O10A B7 111.4(14) . . ?
N11 O11 B4 110.8(15) . . ?
B8 O11A N11A 113.9(15) . . ?
N12 O12 B3 114.0(14) . . ?
N12A O12A B7 114.7(13) . . ?
O1 N1 Fe1 122.4(11) . . ?
C2 N1 Fe1 119.7(12) . . ?
C2 N1 O1 117.9(14) . . ?
O1A N1A Fe3 124.8(12) . . ?
C2A N1A Fe3 119.4(13) . . ?
C2A N1A O1A 115.7(15) . . ?
O2 N2 Fe1 122.6(11) . . ?
C3 N2 Fe1 120.2(13) . . ?
C3 N2 O2 117.0(14) . . ?
O2A N2A Fe3 120.4(12) . . ?
C3A N2A Fe3 123.7(13) . . ?
C3A N2A O2A 115.4(16) . . ?
O3 N3 Fe1 122.0(12) . . ?
C6 N3 Fe1 119.4(13) . . ?
C6 N3 O3 118.5(15) . . ?
O3A N3A Fe3 126.5(12) . . ?
C6A N3A Fe3 124.3(14) . . ?
C6A N3A O3A 108.0(16) . . ?
O4 N4 Fe1 121.3(12) . . ?
C7 N4 Fe1 118.5(13) . . ?
C7 N4 O4 119.4(15) . . ?
O4A N4A Fe3 122.3(13) . . ?
C7A N4A Fe3 122.1(15) . . ?
C7A N4A O4A 115.1(17) . . ?
O5 N5 Fe1 124.9(12) . . ?
C10 N5 Fe1 120.7(13) . . ?
C10 N5 O5 114.2(15) . . ?
O5A N5A Fe3 122.0(14) . . ?
C10A N5A Fe3 120.3(17) . . ?
C10A N5A O5A 117.0(19) . . ?
O6 N6 Fe1 123.5(13) . . ?
C11 N6 Fe1 121.1(13) . . ?
C11 N6 O6 115.2(16) . . ?
O6A N6A Fe3 121.7(12) . . ?
C11A N6A Fe3 122.0(13) . . ?
C11A N6A O6A 116.2(15) . . ?
O7 N7 Fe2 122.0(12) . . ?
C25 N7 Fe2 122.4(12) . . ?
C25 N7 O7 115.5(15) . . ?
O7A N7A Fe4 120.9(13) . . ?
C25A N7A Fe4 122.8(13) . . ?
C25A N7A O7A 115.3(16) . . ?
O8 N8 Fe2 122.4(12) . . ?
C26 N8 Fe2 122.3(13) . . ?
C26 N8 O8 113.9(15) . . ?
O8A N8A Fe4 123.4(12) . . ?
C26A N8A Fe4 118.7(14) . . ?
C26A N8A O8A 116.3(15) . . ?
O9 N9 Fe2 125.4(14) . . ?
C29 N9 Fe2 121.1(13) . . ?
C29 N9 O9 113.1(16) . . ?
O9A N9A Fe4 124.8(11) . . ?
C29A N9A Fe4 118.8(14) . . ?
C29A N9A O9A 115.5(17) . . ?
O10 N10 Fe2 127.1(13) . . ?
C30 N10 Fe2 120.8(14) . . ?
C30 N10 O10 111.8(16) . . ?
O10A N10A Fe4 125.8(13) . . ?
C30A N10A Fe4 118.5(14) . . ?
C30A N10A O10A 114.4(16) . . ?
O11 N11 Fe2 122.3(13) . . ?
C33 N11 Fe2 121.3(14) . . ?
C33 N11 O11 115.5(17) . . ?
O11A N11A Fe4 117.8(12) . . ?
C33A N11A Fe4 120.3(14) . . ?
C33A N11A O11A 121.6(17) . . ?
O12 N12 Fe2 121.5(11) . . ?
C34 N12 Fe2 123.5(13) . . ?
C34 N12 O12 114.8(15) . . ?
O12A N12A Fe4 120.7(11) . . ?
C34A N12A Fe4 121.9(12) . . ?
C34A N12A O12A 116.7(14) . . ?
C13 N13 Pd1 124.2(12) . . ?
C17 N13 Pd1 124.6(13) . . ?
C17 N13 C13 111.1(17) . . ?
C13A N13A Pd1 125.3(13) . . ?
C17A N13A Pd1 121.6(13) . . ?
C17A N13A C13A 112.9(17) . . ?
C36 N14 Pd1 126.1(11) . 2_755 ?
C36 N14 C40 115.9(16) . . ?
C40 N14 Pd1 117.9(12) . 2_755 ?
C36A N14A Pd1 122.8(12) . 2_755 ?
C40A N14A Pd1 120.4(12) . 2_755 ?
C40A N14A C36A 116.4(15) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
N1 C2 C1 127.3(18) . . ?
N1 C2 C3 115.2(16) . . ?
C3 C2 C1 117.5(17) . . ?
N1A C2A C1A 122.2(17) . . ?
N1A C2A C3A 112.9(17) . . ?
C3A C2A C1A 124.4(18) . . ?
N2 C3 C2 108.0(15) . . ?
N2 C3 C4 122.2(17) . . ?
C2 C3 C4 129.9(17) . . ?
N2A C3A C2A 106.9(16) . . ?
N2A C3A C4A 126.5(18) . . ?
C4A C3A C2A 126.6(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
N3 C6 C5 120.2(17) . . ?
N3 C6 C7 109.0(16) . . ?
C7 C6 C5 130.5(19) . . ?
N3A C6A C5A 132.1(18) . . ?
N3A C6A C7A 107.2(18) . . ?
C7A C6A C5A 120.7(18) . . ?
N4 C7 C6 114.9(17) . . ?
N4 C7 C8 120.6(17) . . ?
C6 C7 C8 123.9(18) . . ?
N4A C7A C6A 110.1(19) . . ?
N4A C7A C8A 125.8(19) . . ?
C6A C7A C8A 123.2(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
N5 C10 C9 125.3(18) . . ?
N5 C10 C11 111.2(16) . . ?
C11 C10 C9 123.2(18) . . ?
N5A C10A C9A 125(2) . . ?
N5A C10A C11A 112(2) . . ?
C11A C10A C9A 123(2) . . ?
N6 C11 C10 109.7(16) . . ?
N6 C11 C12 124.6(18) . . ?
C10 C11 C12 125.5(17) . . ?
N6A C11A C10A 109.7(18) . . ?
N6A C11A C12A 120.0(19) . . ?
C10A C11A C12A 130(2) . . ?
C11 C12 H12G 109.5 . . ?
C11 C12 H12H 109.5 . . ?
C11 C12 H12I 109.5 . . ?
H12G C12 H12H 109.5 . . ?
H12G C12 H12I 109.5 . . ?
H12H C12 H12I 109.5 . . ?
C11A C12A H12J 109.5 . . ?
C11A C12A H12K 109.5 . . ?
C11A C12A H12L 109.5 . . ?
H12J C12A H12K 109.5 . . ?
H12J C12A H12L 109.5 . . ?
H12K C12A H12L 109.5 . . ?
N13 C13 H13 116.6 . . ?
C14 C13 N13 126.8(17) . . ?
C14 C13 H13 116.6 . . ?
N13A C13A H13A 115.9 . . ?
C14A C13A N13A 128.3(17) . . ?
C14A C13A H13A 115.9 . . ?
C13 C14 C15 118.5(17) . . ?
C13 C14 B1 118.8(16) . . ?
C15 C14 B1 122.5(17) . . ?
C13A C14A B5 119.5(17) . . ?
C15A C14A C13A 109.5(18) . . ?
C15A C14A B5 130.6(18) . . ?
C14 C15 H15 123.0 . . ?
C16 C15 C14 114(2) . . ?
C16 C15 H15 123.0 . . ?
C14A C15A H15A 116.0 . . ?
C16A C15A C14A 128(2) . . ?
C16A C15A H15A 116.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122(2) . . ?
C17 C16 H16 119.0 . . ?
C15A C16A H16A 121.0 . . ?
C15A C16A C17A 118(2) . . ?
C17A C16A H16A 121.0 . . ?
N13 C17 C16 127.3(19) . . ?
N13 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
N13A C17A C16A 123.3(19) . . ?
N13A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C19 C18 C23 115.9(16) . . ?
C19 C18 B2 122.4(16) . . ?
C23 C18 B2 121.5(15) . . ?
C19A C18A C23A 116.1(18) . . ?
C19A C18A B6 123.4(19) . . ?
C23A C18A B6 120.1(19) . . ?
C18 C19 H19 117.6 . . ?
C18 C19 C20 124.7(17) . . ?
C20 C19 H19 117.6 . . ?
C18A C19A H19A 117.0 . . ?
C18A C19A C20A 126.1(19) . . ?
C20A C19A H19A 117.0 . . ?
C19 C20 C21 115.6(16) . . ?
C19 C20 B3 121.2(16) . . ?
C21 C20 B3 123.2(16) . . ?
C19A C20A B7 123.0(17) . . ?
C21A C20A C19A 115.0(17) . . ?
C21A C20A B7 121.5(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(18) . . ?
C22 C21 H21 120.1 . . ?
C20A C21A H21A 119.3 . . ?
C20A C21A C22A 121.5(19) . . ?
C22A C21A H21A 119.3 . . ?
C21 C22 H22 118.2 . . ?
C21 C22 C23 123.6(17) . . ?
C23 C22 H22 118.2 . . ?
C21A C22A H22A 120.4 . . ?
C23A C22A C21A 119(2) . . ?
C23A C22A H22A 120.4 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(16) . . ?
C22 C23 H23 120.0 . . ?
C18A C23A H23A 118.9 . . ?
C22A C23A C18A 122.2(19) . . ?
C22A C23A H23A 118.9 . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
C25 C24 H24G 109.5 . . ?
C25 C24 H24H 109.5 . . ?
C25 C24 H24I 109.5 . . ?
H24J C24A H24K 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
C25A C24A H24J 109.5 . . ?
C25A C24A H24K 109.5 . . ?
C25A C24A H24L 109.5 . . ?
N7 C25 C24 128.4(16) . . ?
N7 C25 C26 110.0(16) . . ?
C26 C25 C24 121.6(17) . . ?
N7A C25A C24A 127.4(18) . . ?
N7A C25A C26A 109.9(17) . . ?
C24A C25A C26A 121.6(19) . . ?
N8 C26 C25 108.5(17) . . ?
N8 C26 C27 127.0(17) . . ?
C25 C26 C27 124.4(16) . . ?
N8A C26A C25A 111.1(17) . . ?
N8A C26A C27A 121.9(18) . . ?
C27A C26A C25A 127.0(18) . . ?
C26 C27 H27G 109.5 . . ?
C26 C27 H27H 109.5 . . ?
C26 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C26A C27A H27J 109.5 . . ?
C26A C27A H27K 109.5 . . ?
C26A C27A H27L 109.5 . . ?
H27J C27A H27K 109.5 . . ?
H27J C27A H27L 109.5 . . ?
H27K C27A H27L 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C29 C28 H28G 109.5 . . ?
C29 C28 H28H 109.5 . . ?
C29 C28 H28I 109.5 . . ?
H28J C28A H28K 109.5 . . ?
H28J C28A H28L 109.5 . . ?
H28K C28A H28L 109.5 . . ?
C29A C28A H28J 109.5 . . ?
C29A C28A H28K 109.5 . . ?
C29A C28A H28L 109.5 . . ?
N9 C29 C28 124.2(18) . . ?
N9 C29 C30 112.1(18) . . ?
C30 C29 C28 124(2) . . ?
N9A C29A C28A 126(2) . . ?
N9A C29A C30A 112.8(18) . . ?
C30A C29A C28A 121(2) . . ?
N10 C30 C29 106.5(19) . . ?
N10 C30 C31 125.2(19) . . ?
C29 C30 C31 127.8(19) . . ?
N10A C30A C29A 110.5(17) . . ?
N10A C30A C31A 126.8(18) . . ?
C29A C30A C31A 122.6(18) . . ?
C30 C31 H31G 109.5 . . ?
C30 C31 H31H 109.5 . . ?
C30 C31 H31I 109.5 . . ?
H31G C31 H31H 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.5 . . ?
C30A C31A H31J 109.5 . . ?
C30A C31A H31K 109.5 . . ?
C30A C31A H31L 109.5 . . ?
H31J C31A H31K 109.5 . . ?
H31J C31A H31L 109.5 . . ?
H31K C31A H31L 109.5 . . ?
H32G C32 H32H 109.5 . . ?
H32G C32 H32I 109.5 . . ?
H32H C32 H32I 109.5 . . ?
C33 C32 H32G 109.5 . . ?
C33 C32 H32H 109.5 . . ?
C33 C32 H32I 109.5 . . ?
H32J C32A H32K 109.5 . . ?
H32J C32A H32L 109.5 . . ?
H32K C32A H32L 109.5 . . ?
C33A C32A H32J 109.5 . . ?
C33A C32A H32K 109.5 . . ?
C33A C32A H32L 109.5 . . ?
N11 C33 C32 125(2) . . ?
N11 C33 C34 113.5(18) . . ?
C34 C33 C32 121.8(19) . . ?
N11A C33A C32A 122(2) . . ?
N11A C33A C34A 111.5(19) . . ?
C34A C33A C32A 126(2) . . ?
N12 C34 C33 105.4(17) . . ?
N12 C34 C35 128.6(18) . . ?
C35 C34 C33 126.0(19) . . ?
N12A C34A C33A 110.9(17) . . ?
N12A C34A C35A 123.4(16) . . ?
C33A C34A C35A 125.7(18) . . ?
C34 C35 H35G 109.5 . . ?
C34 C35 H35H 109.5 . . ?
C34 C35 H35I 109.5 . . ?
H35G C35 H35H 109.5 . . ?
H35G C35 H35I 109.5 . . ?
H35H C35 H35I 109.5 . . ?
C34A C35A H35J 109.5 . . ?
C34A C35A H35K 109.5 . . ?
C34A C35A H35L 109.5 . . ?
H35J C35A H35K 109.5 . . ?
H35J C35A H35L 109.5 . . ?
H35K C35A H35L 109.5 . . ?
N14 C36 H36 117.7 . . ?
C37 C36 N14 124.6(16) . . ?
C37 C36 H36 117.7 . . ?
N14A C36A H36A 118.1 . . ?
C37A C36A N14A 123.8(17) . . ?
C37A C36A H36A 118.1 . . ?
C36 C37 B4 118.0(17) . . ?
C38 C37 C36 118.8(19) . . ?
C38 C37 B4 123.2(19) . . ?
C36A C37A C38A 117.0(17) . . ?
C36A C37A B8 119.0(17) . . ?
C38A C37A B8 123.7(17) . . ?
C37 C38 H38 121.8 . . ?
C37 C38 C39 116(2) . . ?
C39 C38 H38 121.8 . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A C37A 119.7(19) . . ?
C39A C38A H38A 120.1 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119(2) . . ?
C40 C39 H39 120.4 . . ?
C38A C39A H39A 119.0 . . ?
C40A C39A C38A 122(2) . . ?
C40A C39A H39A 119.0 . . ?
N14 C40 H40 119.9 . . ?
C39 C40 N14 120(2) . . ?
C39 C40 H40 119.9 . . ?
N14A C40A H40A 119.9 . . ?
C39A C40A N14A 120.3(18) . . ?
C39A C40A H40A 119.9 . . ?
O1 B1 O5 105.1(15) . . ?
O1 B1 C14 110.0(16) . . ?
O3 B1 O1 112.2(16) . . ?
O3 B1 O5 109.2(15) . . ?
O3 B1 C14 112.7(16) . . ?
C14 B1 O5 107.3(15) . . ?
O2 B2 O6 104.3(14) . . ?
O2 B2 C18 104.1(13) . . ?
O4 B2 O2 114.0(16) . . ?
O4 B2 O6 114.4(15) . . ?
O4 B2 C18 112.8(15) . . ?
O6 B2 C18 106.2(14) . . ?
O8 B3 O10 111.2(15) . . ?
O8 B3 O12 111.0(16) . . ?
O8 B3 C20 108.0(15) . . ?
O10 B3 C20 109.3(14) . . ?
O12 B3 O10 108.5(15) . . ?
O12 B3 C20 108.7(16) . . ?
O7 B4 O9 113.4(19) . . ?
O7 B4 O11 111(2) . . ?
O7 B4 C37 110.9(19) . . ?
O9 B4 C37 105.0(18) . . ?
O11 B4 O9 106.7(18) . . ?
O11 B4 C37 109.7(17) . . ?
O1A B5 O3A 120(2) . . ?
O1A B5 O5A 107.2(19) . . ?
O1A B5 C14A 106.3(16) . . ?
O3A B5 O5A 107.4(17) . . ?
O3A B5 C14A 110.1(17) . . ?
C14A B5 O5A 105.1(17) . . ?
O2A B6 O4A 111(2) . . ?
O2A B6 C18A 111.4(18) . . ?
O4A B6 C18A 108.1(19) . . ?
O6A B6 O2A 112(2) . . ?
O6A B6 O4A 103.1(18) . . ?
O6A B6 C18A 111(2) . . ?
O8A B7 O10A 108.0(15) . . ?
O8A B7 O12A 109.5(16) . . ?
O8A B7 C20A 112.8(18) . . ?
O10A B7 O12A 109.2(17) . . ?
C20A B7 O10A 110.1(17) . . ?
C20A B7 O12A 107.3(16) . . ?
O7A B8 C37A 107.1(16) . . ?
O9A B8 O7A 111.5(18) . . ?
O9A B8 C37A 106.0(16) . . ?
O11A B8 O7A 110.9(17) . . ?
O11A B8 O9A 110.5(17) . . ?
O11A B8 C37A 110.6(18) . . ?
F13 B17 F14 111.1(11) . . ?
F13 B17 F15 109.1(11) . . ?
F13 B17 F16 109.9(12) . . ?
F14 B17 F15 109.1(12) . . ?
F14 B17 F16 109.7(11) . . ?
F16 B17 F15 107.9(11) . . ?
F5 B18 F6 109.4(13) . . ?
F5 B18 F7 108.2(13) . . ?
F6 B18 F7 107.2(12) . . ?
F8 B18 F5 111.5(13) . . ?
F8 B18 F6 110.8(13) . . ?
F8 B18 F7 109.7(13) . . ?
F9 B19 F12 106.5(12) . . ?
F10 B19 F9 111.8(13) . . ?
F10 B19 F11 112.5(13) . . ?
F10 B19 F12 109.1(13) . . ?
F11 B19 F9 109.6(13) . . ?
F11 B19 F12 107.1(13) . . ?
F1 B20 F3 109.2(13) . . ?
F1 B20 F4 108.7(13) . . ?
F2 B20 F1 110.2(14) . . ?
F2 B20 F3 110.2(14) . . ?
F2 B20 F4 109.7(14) . . ?
F3 B20 F4 108.7(13) . . ?
F18 B21 F20 107.2(15) . . ?
F17 B21 F18 115.9(16) . . ?
F17 B21 F19 108.8(15) . . ?
F17 B21 F20 109.4(15) . . ?
F19 B21 F18 108.3(15) . . ?
F19 B21 F20 106.8(15) . . ?

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
Pd2 N13B C13B C14B -177.7(13) . . . . ?
Pd2 N13B C17B C16B 174.5(17) . . . . ?
Pd2 N13C C13C C14C -176.0(15) . . . . ?
Pd2 N13C C17C C16C 173.1(19) . . . . ?
Pd2 N14B C36B C37B 174.2(14) 2_655 . . . ?
Pd2 N14B C40B C39B 179.4(18) 2_655 . . . ?
Pd2 N14C C36C C37C 178.9(14) 2_655 . . . ?
Pd2 N14C C40C C39C 177.4(17) 2_655 . . . ?
Fe5 N1B C2B C1B 178.5(15) . . . . ?
Fe5 N1B C2B C3B -4(2) . . . . ?
Fe5 N2B C3B C2B -3(3) . . . . ?
Fe5 N2B C3B C4B 176.9(17) . . . . ?
Fe5 N3B C6B C5B 176.7(14) . . . . ?
Fe5 N3B C6B C7B -5(2) . . . . ?
Fe5 N4B C7B C6B 1(3) . . . . ?
Fe5 N4B C7B C8B 171.1(17) . . . . ?
Fe5 N5B C10B C9B 174.2(16) . . . . ?
Fe5 N5B C10B C11B -4(2) . . . . ?
Fe5 N6B C11B C10B -1(3) . . . . ?
Fe5 N6B C11B C12B 178.5(15) . . . . ?
Fe6 N7B C25B C24B 172.7(17) . . . . ?
Fe6 N7B C25B C26B -6(3) . . . . ?
Fe6 N8B C26B C25B -9(2) . . . . ?
Fe6 N8B C26B C27B 168.6(17) . . . . ?
Fe6 N9B C29B C28B 177.5(14) . . . . ?
Fe6 N9B C29B C30B 0(2) . . . . ?
Fe6 N10B C30B C29B 6(2) . . . . ?
Fe6 N10B C30B C31B 179.6(15) . . . . ?
Fe6 N11B C33B C32B 176.1(16) . . . . ?
Fe6 N11B C33B C34B -6(2) . . . . ?
Fe6 N12B C34B C33B -1(2) . . . . ?
Fe6 N12B C34B C35B 173.9(14) . . . . ?
Fe7 N1C C2C C1C 175.2(15) . . . . ?
Fe7 N1C C2C C3C -13(2) . . . . ?
Fe7 N2C C3C C2C -12(2) . . . . ?
Fe7 N2C C3C C4C 174.1(18) . . . . ?
Fe7 N3C C6C C5C 179.0(18) . . . . ?
Fe7 N3C C6C C7C -2(2) . . . . ?
Fe7 N4C C7C C6C -7(2) . . . . ?
Fe7 N4C C7C C8C 176.6(15) . . . . ?
Fe7 N5C C10C C9C 169.9(17) . . . . ?
Fe7 N5C C10C C11C -12(2) . . . . ?
Fe7 N6C C11C C10C -4(2) . . . . ?
Fe7 N6C C11C C12C 172.0(16) . . . . ?
Fe8 N7C C25C C24C -172.1(16) . . . . ?
Fe8 N7C C25C C26C 0(2) . . . . ?
Fe8 N8C C26C C25C 12(3) . . . . ?
Fe8 N8C C26C C27C -165.2(18) . . . . ?
Fe8 N9C C29C C28C -178.4(18) . . . . ?
Fe8 N9C C29C C30C 7(3) . . . . ?
Fe8 N10C C30C C29C 0(3) . . . . ?
Fe8 N10C C30C C31C 178.7(16) . . . . ?
Fe8 N11C C33C C32C -166(2) . . . . ?
Fe8 N11C C33C C34C 11(3) . . . . ?
Fe8 N12C C34C C33C 4(3) . . . . ?
Fe8 N12C C34C C35C -175.1(18) . . . . ?
O1B N1B C2B C1B 9(3) . . . . ?
O1B N1B C2B C3B -173.9(17) . . . . ?
O1C N1C C2C C1C 10(3) . . . . ?
O1C N1C C2C C3C -177.6(15) . . . . ?
O2B N2B C3B C2B 174.5(18) . . . . ?
O2B N2B C3B C4B -5(3) . . . . ?
O2C N2C C3C C2C -178.4(14) . . . . ?
O2C N2C C3C C4C 8(3) . . . . ?
O3B N3B C6B C5B 1(3) . . . . ?
O3B N3B C6B C7B -179.7(16) . . . . ?
O3C N3C C6C C5C 3(3) . . . . ?
O3C N3C C6C C7C -177.9(15) . . . . ?
O4B N4B C7B C6B 170.3(18) . . . . ?
O4B N4B C7B C8B -19(4) . . . . ?
O4C N4C C7C C6C -177.0(16) . . . . ?
O4C N4C C7C C8C 6(3) . . . . ?
O5B N5B C10B C9B -11(3) . . . . ?
O5B N5B C10B C11B 171.1(16) . . . . ?
O5C N5C C10C C9C 8(3) . . . . ?
O5C N5C C10C C11C -173.5(15) . . . . ?
O6B N6B C11B C10B 173.1(17) . . . . ?
O6B N6B C11B C12B -7(3) . . . . ?
O6C N6C C11C C10C -176.7(15) . . . . ?
O6C N6C C11C C12C -1(3) . . . . ?
O7B N7B C25B C24B 1(3) . . . . ?
O7B N7B C25B C26B -177.7(17) . . . . ?
O7C N7C C25C C24C 7(3) . . . . ?
O7C N7C C25C C26C 179.1(17) . . . . ?
O8B N8B C26B C25B -179.4(16) . . . . ?
O8B N8B C26B C27B -2(3) . . . . ?
O8C N8C C26C C25C 176.8(18) . . . . ?
O8C N8C C26C C27C -1(3) . . . . ?
O9B N9B C29B C28B 3(3) . . . . ?
O9B N9B C29B C30B -175.2(16) . . . . ?
O9C N9C C29C C28C -3(4) . . . . ?
O9C N9C C29C C30C -177.9(18) . . . . ?
O10B N10B C30B C29B -178.7(15) . . . . ?
O10B N10B C30B C31B -5(3) . . . . ?
O10C N10C C30C C29C -177.3(19) . . . . ?
O10C N10C C30C C31C 2(3) . . . . ?
O11B N11B C33B C32B 4(3) . . . . ?
O11B N11B C33B C34B -177.4(15) . . . . ?
O11C N11C C33C C32C -1(4) . . . . ?
O11C N11C C33C C34C 176.2(17) . . . . ?
O12B N12B C34B C33B -178.1(15) . . . . ?
O12B N12B C34B C35B -3(3) . . . . ?
O12C N12C C34C C33C 174.4(17) . . . . ?
O12C N12C C34C C35C -4(3) . . . . ?
N1B Fe5 N2B O2B -177(2) . . . . ?
N1B Fe5 N2B C3B 1.0(18) . . . . ?
N1B Fe5 N3B O3B -40.4(15) . . . . ?
N1B Fe5 N3B C6B 144.7(17) . . . . ?
N1B Fe5 N5B O5B 54.3(16) . . . . ?
N1B Fe5 N5B C10B -131.2(17) . . . . ?
N1B Fe5 N6B O6B -105.1(15) . . . . ?
N1B Fe5 N6B C11B 69(2) . . . . ?
N1B O1B B9 O3B -64(2) . . . . ?
N1B O1B B9 O5B 53(3) . . . . ?
N1B O1B B9 C14B 179.9(17) . . . . ?
N1B C2B C3B N2B 5(3) . . . . ?
N1B C2B C3B C4B -176(2) . . . . ?
N1C Fe7 N5C O5C -41.9(16) . . . . ?
N1C Fe7 N5C C10C 160.9(14) . . . . ?
N1C Fe7 N6C O6C 109.4(17) . . . . ?
N1C Fe7 N6C C11C -63(2) . . . . ?
N1C O1C B13 O3C 67(2) . . . . ?
N1C O1C B13 O5C -53(2) . . . . ?
N1C O1C B13 C14C -173.9(15) . . . . ?
N1C C2C C3C N2C 15(2) . . . . ?
N1C C2C C3C C4C -171(2) . . . . ?
N2B Fe5 N1B O1B 170.5(17) . . . . ?
N2B Fe5 N1B C2B 1.9(16) . . . . ?
N2B Fe5 N3B O3B -113.1(16) . . . . ?
N2B Fe5 N3B C6B 72.1(19) . . . . ?
N2B Fe5 N5B O5B 118.9(17) . . . . ?
N2B Fe5 N5B C10B -67(2) . . . . ?
N2B Fe5 N6B O6B -32.1(15) . . . . ?
N2B Fe5 N6B C11B 141.9(18) . . . . ?
N2B O2B B10 O4B 70(3) . . . . ?
N2B O2B B10 O6B -44(3) . . . . ?
N2B O2B B10 C18B -169(2) . . . . ?
N2C Fe7 N1C O1C 169.1(14) . . . . ?
N2C Fe7 N1C C2C 5.4(13) . . . . ?
N2C Fe7 N5C O5C -113.5(15) . . . . ?
N2C Fe7 N5C C10C 89.3(14) . . . . ?
N2C Fe7 N6C O6C 52.0(14) . . . . ?
N2C Fe7 N6C C11C -120.0(17) . . . . ?
N2C O2C B14 O4C -50(2) . . . . ?
N2C O2C B14 O6C 68.6(19) . . . . ?
N2C O2C B14 C18C -173.6(15) . . . . ?
N3B Fe5 N1B O1B 40.7(16) . . . . ?
N3B Fe5 N1B C2B -127.8(16) . . . . ?
N3B Fe5 N2B O2B -100(2) . . . . ?
N3B Fe5 N2B C3B 78(2) . . . . ?
N3B Fe5 N5B O5B -32.8(16) . . . . ?
N3B Fe5 N5B C10B 141.7(17) . . . . ?
N3B Fe5 N6B O6B 115.4(15) . . . . ?
N3B Fe5 N6B C11B -71(2) . . . . ?
N3B O3B B9 O1B 63(2) . . . . ?
N3B O3B B9 O5B -63(2) . . . . ?
N3B O3B B9 C14B 177.4(17) . . . . ?
N3B C6B C7B N4B 2(3) . . . . ?
N3B C6B C7B C8B -168.3(19) . . . . ?
N3C Fe7 N1C O1C -36.0(13) . . . . ?
N3C Fe7 N1C C2C 160.3(15) . . . . ?
N3C Fe7 N5C O5C 43.8(16) . . . . ?
N3C Fe7 N5C C10C -113.4(14) . . . . ?
N3C Fe7 N6C O6C -111.5(14) . . . . ?
N3C Fe7 N6C C11C 76.5(18) . . . . ?
N3C O3C B13 O1C -51(2) . . . . ?
N3C O3C B13 O5C 72(2) . . . . ?
N3C O3C B13 C14C -168.7(17) . . . . ?
N3C C6C C7C N4C 5(2) . . . . ?
N3C C6C C7C C8C -178.0(18) . . . . ?
N4B Fe5 N1B O1B 104.7(17) . . . . ?
N4B Fe5 N1B C2B -64(2) . . . . ?
N4B Fe5 N2B O2B -35(2) . . . . ?
N4B Fe5 N2B C3B 142(2) . . . . ?
N4B Fe5 N3B O3B 178.7(17) . . . . ?
N4B Fe5 N3B C6B 3.9(17) . . . . ?
N4B Fe5 N5B O5B -99.4(17) . . . . ?
N4B Fe5 N5B C10B 75(2) . . . . ?
N4B Fe5 N6B O6B 50.8(15) . . . . ?
N4B Fe5 N6B C11B -135.2(18) . . . . ?
N4B O4B B10 O2B -47(3) . . . . ?
N4B O4B B10 O6B 72(2) . . . . ?
N4B O4B B10 C18B -168.0(19) . . . . ?
N4C Fe7 N1C O1C -110.5(13) . . . . ?
N4C Fe7 N1C C2C 85.8(15) . . . . ?
N4C Fe7 N5C O5C 100(2) . . . . ?
N4C Fe7 N5C C10C -57(2) . . . . ?
N4C Fe7 N6C O6C -36.5(14) . . . . ?
N4C Fe7 N6C C11C 151.5(17) . . . . ?
N4C O4C B14 O2C 67(2) . . . . ?
N4C O4C B14 O6C -52(2) . . . . ?
N4C O4C B14 C18C -169.3(16) . . . . ?
N5B Fe5 N1B O1B -46.1(16) . . . . ?
N5B Fe5 N1B C2B 145.4(17) . . . . ?
N5B Fe5 N2B O2B 117(2) . . . . ?
N5B Fe5 N2B C3B -65(2) . . . . ?
N5B Fe5 N3B O3B 44.0(15) . . . . ?
N5B Fe5 N3B C6B -130.8(17) . . . . ?
N5B Fe5 N6B O6B -174.8(16) . . . . ?
N5B Fe5 N6B C11B -0.9(17) . . . . ?
N5B O5B B9 O1B -45(3) . . . . ?
N5B O5B B9 O3B 75(2) . . . . ?
N5B O5B B9 C14B -168.4(17) . . . . ?
N5B C10B C11B N6B 3(2) . . . . ?
N5B C10B C11B C12B -177(2) . . . . ?
N5C Fe7 N1C O1C 49.6(13) . . . . ?
N5C Fe7 N1C C2C -114.1(14) . . . . ?
N5C Fe7 N6C O6C 169.8(15) . . . . ?
N5C Fe7 N6C C11C -2.2(16) . . . . ?
N5C O5C B13 O1C 63(2) . . . . ?
N5C O5C B13 O3C -60(2) . . . . ?
N5C O5C B13 C14C -178.8(16) . . . . ?
N5C C10C C11C N6C 10(2) . . . . ?
N5C C10C C11C C12C -166.4(18) . . . . ?
N6B Fe5 N1B O1B -112.3(16) . . . . ?
N6B Fe5 N1B C2B 79.2(18) . . . . ?
N6B Fe5 N2B O2B 52(2) . . . . ?
N6B Fe5 N2B C3B -130.8(19) . . . . ?
N6B Fe5 N3B O3B 109.8(15) . . . . ?
N6B Fe5 N3B C6B -65(2) . . . . ?
N6B Fe5 N5B O5B -171.7(17) . . . . ?
N6B Fe5 N5B C10B 2.7(16) . . . . ?
N6B O6B B10 O2B 62(3) . . . . ?
N6B O6B B10 O4B -53(2) . . . . ?
N6B O6B B10 C18B -173.5(17) . . . . ?
N6C Fe7 N1C O1C 109.4(16) . . . . ?
N6C Fe7 N1C C2C -54(2) . . . . ?
N6C Fe7 N5C O5C 165.4(17) . . . . ?
N6C Fe7 N5C C10C 8.2(13) . . . . ?
N6C O6C B14 O2C -53(2) . . . . ?
N6C O6C B14 O4C 68(2) . . . . ?
N6C O6C B14 C18C -172.8(16) . . . . ?
N7B Fe6 N8B O8B 174.1(16) . . . . ?
N7B Fe6 N8B C26B 4.8(15) . . . . ?
N7B Fe6 N9B O9B 52.3(17) . . . . ?
N7B Fe6 N9B C29B -121.9(17) . . . . ?
N7B Fe6 N10B O10B -103.9(16) . . . . ?
N7B Fe6 N10B C30B 71.1(19) . . . . ?
N7B Fe6 N11B O11B -34.7(15) . . . . ?
N7B Fe6 N11B C33B 154.2(16) . . . . ?
N7B Fe6 N12B O12B 109.5(16) . . . . ?
N7B Fe6 N12B C34B -67.5(19) . . . . ?
N7B O7B B12 O9B 68(2) . . . . ?
N7B O7B B12 O11B -53(2) . . . . ?
N7B O7B B12 C37B 177.1(17) . . . . ?
N7B C25B C26B N8B 9(3) . . . . ?
N7B C25B C26B C27B -169(2) . . . . ?
N7C Fe8 N8C O8C -173.0(19) . . . . ?
N7C Fe8 N8C C26C -9.5(16) . . . . ?
N7C Fe8 N9C O9C -49.9(18) . . . . ?
N7C Fe8 N9C C29C 125(2) . . . . ?
N7C Fe8 N10C O10C 102.3(19) . . . . ?
N7C Fe8 N10C C30C -74(2) . . . . ?
N7C Fe8 N12C O12C -109.0(17) . . . . ?
N7C Fe8 N12C C34C 61(2) . . . . ?
N7C O7C B16 O9C -68(2) . . . . ?
N7C O7C B16 O11C 61(2) . . . . ?
N7C O7C B16 C37C 171.8(14) . . . . ?
N7C C25C C26C N8C -8(3) . . . . ?
N7C C25C C26C C27C 170(2) . . . . ?
N8B Fe6 N7B O7B 172.0(19) . . . . ?
N8B Fe6 N7B C25B 0.8(19) . . . . ?
N8B Fe6 N9B O9B 111.5(19) . . . . ?
N8B Fe6 N9B C29B -63(2) . . . . ?
N8B Fe6 N10B O10B -31.0(15) . . . . ?
N8B Fe6 N10B C30B 143.9(17) . . . . ?
N8B Fe6 N11B O11B -107.9(14) . . . . ?
N8B Fe6 N11B C33B 80.9(17) . . . . ?
N8B Fe6 N12B O12B 51.4(13) . . . . ?
N8B Fe6 N12B C34B -125.7(14) . . . . ?
N8B O8B B11 O10B -58(2) . . . . ?
N8B O8B B11 O12B 61(3) . . . . ?
N8B O8B B11 C20B -169.9(19) . . . . ?
N8C Fe8 N7C O7C -173.7(16) . . . . ?
N8C Fe8 N7C C25C 5.6(16) . . . . ?
N8C Fe8 N9C O9C -111(2) . . . . ?
N8C Fe8 N9C C29C 64(3) . . . . ?
N8C Fe8 N10C O10C 30(2) . . . . ?
N8C Fe8 N10C C30C -147(2) . . . . ?
N8C Fe8 N12C O12C -49.1(15) . . . . ?
N8C Fe8 N12C C34C 120.9(18) . . . . ?
N8C O8C B15 O10C 54(2) . . . . ?
N8C O8C B15 O12C -64(2) . . . . ?
N8C O8C B15 C20C 175.6(18) . . . . ?
N9B Fe6 N7B O7B -37.7(18) . . . . ?
N9B Fe6 N7B C25B 151(2) . . . . ?
N9B Fe6 N8B O8B 112.8(16) . . . . ?
N9B Fe6 N8B C26B -56(2) . . . . ?
N9B Fe6 N10B O10B 179.9(17) . . . . ?
N9B Fe6 N10B C30B -5.2(16) . . . . ?
N9B Fe6 N11B O11B 50.8(14) . . . . ?
N9B Fe6 N11B C33B -120.4(16) . . . . ?
N9B Fe6 N12B O12B -107.5(14) . . . . ?
N9B Fe6 N12B C34B 75.5(15) . . . . ?
N9B O9B B12 O7B -57(2) . . . . ?
N9B O9B B12 O11B 62(2) . . . . ?
N9B O9B B12 C37B -168.7(16) . . . . ?
N9B C29B C30B N10B -3(2) . . . . ?
N9B C29B C30B C31B -176(2) . . . . ?
N9C Fe8 N7C O7C 35.2(15) . . . . ?
N9C Fe8 N7C C25C -145.5(17) . . . . ?
N9C Fe8 N8C O8C -109(2) . . . . ?
N9C Fe8 N8C C26C 54(2) . . . . ?
N9C Fe8 N10C O10C 180(2) . . . . ?
N9C Fe8 N10C C30C 2.9(19) . . . . ?
N9C Fe8 N12C O12C 112.0(15) . . . . ?
N9C Fe8 N12C C34C -78.0(19) . . . . ?
N9C O9C B16 O7C 53(2) . . . . ?
N9C O9C B16 O11C -70(2) . . . . ?
N9C O9C B16 C37C 169.6(18) . . . . ?
N9C C29C C30C N10C -4(3) . . . . ?
N9C C29C C30C C31C 177(2) . . . . ?
N10B Fe6 N7B O7B -110.1(18) . . . . ?
N10B Fe6 N7B C25B 79(2) . . . . ?
N10B Fe6 N8B O8B 49.7(15) . . . . ?
N10B Fe6 N8B C26B -119.5(15) . . . . ?
N10B Fe6 N9B O9B 177.1(19) . . . . ?
N10B Fe6 N9B C29B 2.9(16) . . . . ?
N10B Fe6 N11B O11B 113.8(16) . . . . ?
N10B Fe6 N11B C33B -57(2) . . . . ?
N10B Fe6 N12B O12B -36.0(14) . . . . ?
N10B Fe6 N12B C34B 147.0(15) . . . . ?
N10B O10B B11 O8B 73(2) . . . . ?
N10B O10B B11 O12B -51(2) . . . . ?
N10B O10B B11 C20B -168.7(15) . . . . ?
N10C Fe8 N7C O7C 108.0(15) . . . . ?
N10C Fe8 N7C C25C -72.8(19) . . . . ?
N10C Fe8 N8C O8C -42.4(19) . . . . ?
N10C Fe8 N8C C26C 121.1(17) . . . . ?
N10C Fe8 N9C O9C 179(2) . . . . ?
N10C Fe8 N9C C29C -6(2) . . . . ?
N10C Fe8 N12C O12C 41.2(15) . . . . ?
N10C Fe8 N12C C34C -148.8(19) . . . . ?
N10C O10C B15 O8C -67(2) . . . . ?
N10C O10C B15 O12C 50(2) . . . . ?
N10C O10C B15 C20C 171.9(19) . . . . ?
N11B Fe6 N7B O7B 48.5(18) . . . . ?
N11B Fe6 N7B C25B -123(2) . . . . ?
N11B Fe6 N8B O8B -107.2(15) . . . . ?
N11B Fe6 N8B C26B 83.5(16) . . . . ?
N11B Fe6 N9B O9B -35.3(17) . . . . ?
N11B Fe6 N9B C29B 150.5(17) . . . . ?
N11B Fe6 N10B O10B 114.5(17) . . . . ?
N11B Fe6 N10B C30B -71(2) . . . . ?
N11B Fe6 N12B O12B 175.3(14) . . . . ?
N11B Fe6 N12B C34B -1.7(13) . . . . ?
N11B O11B B12 O7B 69(2) . . . . ?
N11B O11B B12 O9B -47(2) . . . . ?
N11B O11B B12 C37B -167.9(16) . . . . ?
N11B C33B C34B N12B 4(2) . . . . ?
N11B C33B C34B C35B -170.8(17) . . . . ?
N11C Fe8 N7C O7C -53.9(14) . . . . ?
N11C Fe8 N7C C25C 125.4(17) . . . . ?
N11C Fe8 N8C O8C 112.1(18) . . . . ?
N11C Fe8 N8C C26C -84.4(18) . . . . ?
N11C Fe8 N9C O9C 33.1(19) . . . . ?
N11C Fe8 N9C C29C -152(2) . . . . ?
N11C Fe8 N10C O10C -109(2) . . . . ?
N11C Fe8 N10C C30C 74(2) . . . . ?
N11C Fe8 N12C O12C -168.7(16) . . . . ?
N11C Fe8 N12C C34C 1.3(17) . . . . ?
N11C O11C B16 O7C -71(2) . . . . ?
N11C O11C B16 O9C 55(2) . . . . ?
N11C O11C B16 C37C 178.6(16) . . . . ?
N11C C33C C34C N12C -8(3) . . . . ?
N11C C33C C34C C35C 170(2) . . . . ?
N12B Fe6 N7B O7B 111.8(18) . . . . ?
N12B Fe6 N7B C25B -59(3) . . . . ?
N12B Fe6 N8B O8B -34.6(14) . . . . ?
N12B Fe6 N8B C26B 156.2(15) . . . . ?
N12B Fe6 N9B O9B -108.2(17) . . . . ?
N12B Fe6 N9B C29B 77.5(18) . . . . ?
N12B Fe6 N10B O10B 54.4(15) . . . . ?
N12B Fe6 N10B C30B -130.7(17) . . . . ?
N12B Fe6 N11B O11B 175.6(15) . . . . ?
N12B Fe6 N11B C33B 4.4(15) . . . . ?
N12B O12B B11 O8B -46(3) . . . . ?
N12B O12B B11 O10B 72(2) . . . . ?
N12B O12B B11 C20B -175.3(16) . . . . ?
N12C Fe8 N7C O7C -111.7(16) . . . . ?
N12C Fe8 N7C C25C 68(2) . . . . ?
N12C Fe8 N8C O8C 40.9(18) . . . . ?
N12C Fe8 N8C C26C -155.7(17) . . . . ?
N12C Fe8 N9C O9C 105.8(18) . . . . ?
N12C Fe8 N9C C29C -79(2) . . . . ?
N12C Fe8 N10C O10C -54(2) . . . . ?
N12C Fe8 N10C C30C 129(2) . . . . ?
N12C O12C B15 O8C 56(2) . . . . ?
N12C O12C B15 O10C -63(2) . . . . ?
N12C O12C B15 C20C 176.2(16) . . . . ?
N13B C13B C14B C15B 2(3) . . . . ?
N13B C13B C14B B9 -179.6(18) . . . . ?
N13C C13C C14C C15C -13(3) . . . . ?
N13C C13C C14C B13 173(2) . . . . ?
N14B C36B C37B C38B 2(3) . . . . ?
N14B C36B C37B B12 -179.4(18) . . . . ?
N14C C36C C37C C38C -3(3) . . . . ?
N14C C36C C37C B16 178.4(18) . . . . ?
C1B C2B C3B N2B -178.1(19) . . . . ?
C1B C2B C3B C4B 1(4) . . . . ?
C1C C2C C3C N2C -173.4(19) . . . . ?
C1C C2C C3C C4C 1(3) . . . . ?
C5B C6B C7B N4B -178.9(19) . . . . ?
C5B C6B C7B C8B 11(3) . . . . ?
C5C C6C C7C N4C -175(2) . . . . ?
C5C C6C C7C C8C 1(3) . . . . ?
C9B C10B C11B N6B -175.3(19) . . . . ?
C9B C10B C11B C12B 5(3) . . . . ?
C9C C10C C11C N6C -172(2) . . . . ?
C9C C10C C11C C12C 12(3) . . . . ?
C13B N13B C17B C16B 3(3) . . . . ?
C13B C14B C15B C16B 4(3) . . . . ?
C13B C14B B9 O1B 49(3) . . . . ?
C13B C14B B9 O3B -66(2) . . . . ?
C13B C14B B9 O5B 179.7(18) . . . . ?
C13C N13C C17C C16C -18(3) . . . . ?
C13C C14C C15C C16C 12(3) . . . . ?
C13C C14C B13 O1C 28(3) . . . . ?
C13C C14C B13 O3C 148.5(19) . . . . ?
C13C C14C B13 O5C -93(2) . . . . ?
C14B C15B C16B C17B -8(4) . . . . ?
C14C C15C C16C C17C -15(4) . . . . ?
C15B C14B B9 O1B -133(2) . . . . ?
C15B C14B B9 O3B 112(2) . . . . ?
C15B C14B B9 O5B -2(3) . . . . ?
C15B C16B C17B N13B 4(3) . . . . ?
C15C C14C B13 O1C -145(2) . . . . ?
C15C C14C B13 O3C -25(3) . . . . ?
C15C C14C B13 O5C 93(2) . . . . ?
C15C C16C C17C N13C 19(4) . . . . ?
C17B N13B C13B C14B -6(3) . . . . ?
C17C N13C C13C C14C 15(3) . . . . ?
C18B C19B C20B C21B -2(3) . . . . ?
C18B C19B C20B B11 -174(2) . . . . ?
C18C C19C C20C C21C 4(3) . . . . ?
C18C C19C C20C B15 174.9(19) . . . . ?
C19B C18B C23B C22B 5(3) . . . . ?
C19B C18B B10 O2B 4(3) . . . . ?
C19B C18B B10 O4B 122(2) . . . . ?
C19B C18B B10 O6B -122(2) . . . . ?
C19B C20B C21B C22B 1(3) . . . . ?
C19B C20B B11 O8B 16(3) . . . . ?
C19B C20B B11 O10B -97.9(19) . . . . ?
C19B C20B B11 O12B 147.6(19) . . . . ?
C19C C18C C23C C22C 6(4) . . . . ?
C19C C18C B14 O2C -10(3) . . . . ?
C19C C18C B14 O4C -135(2) . . . . ?
C19C C18C B14 O6C 108(2) . . . . ?
C19C C20C C21C C22C -3(3) . . . . ?
C19C C20C B15 O8C 8(3) . . . . ?
C19C C20C B15 O10C 129.7(19) . . . . ?
C19C C20C B15 O12C -110(2) . . . . ?
C20B C21B C22B C23B 3(3) . . . . ?
C20C C21C C22C C23C 4(4) . . . . ?
C21B C20B B11 O8B -156(2) . . . . ?
C21B C20B B11 O10B 90(3) . . . . ?
C21B C20B B11 O12B -24(3) . . . . ?
C21B C22B C23B C18B -6(3) . . . . ?
C21C C20C B15 O8C 179.8(19) . . . . ?
C21C C20C B15 O10C -59(3) . . . . ?
C21C C20C B15 O12C 61(3) . . . . ?
C21C C22C C23C C18C -6(4) . . . . ?
C23B C18B C19B C20B -1(3) . . . . ?
C23B C18B B10 O2B -175(2) . . . . ?
C23B C18B B10 O4B -57(3) . . . . ?
C23B C18B B10 O6B 59(3) . . . . ?
C23C C18C C19C C20C -5(3) . . . . ?
C23C C18C B14 O2C -171.9(19) . . . . ?
C23C C18C B14 O4C 63(3) . . . . ?
C23C C18C B14 O6C -54(3) . . . . ?
C24B C25B C26B N8B -169(2) . . . . ?
C24B C25B C26B C27B 13(4) . . . . ?
C24C C25C C26C N8C 164.9(19) . . . . ?
C24C C25C C26C C27C -18(4) . . . . ?
C28B C29B C30B N10B 178.8(18) . . . . ?
C28B C29B C30B C31B 6(3) . . . . ?
C28C C29C C30C N10C -179(2) . . . . ?
C28C C29C C30C C31C 2(4) . . . . ?
C32B C33B C34B N12B -177.9(19) . . . . ?
C32B C33B C34B C35B 7(3) . . . . ?
C32C C33C C34C N12C 169(2) . . . . ?
C32C C33C C34C C35C -12(4) . . . . ?
C36B N14B C40B C39B -7(3) . . . . ?
C36B C37B C38B C39B 0(3) . . . . ?
C36B C37B B12 O7B -21(3) . . . . ?
C36B C37B B12 O9B 90(2) . . . . ?
C36B C37B B12 O11B -144(2) . . . . ?
C36C N14C C40C C39C -6(3) . . . . ?
C36C C37C C38C C39C 6(3) . . . . ?
C36C C37C B16 O7C -24(2) . . . . ?
C36C C37C B16 O9C -144(2) . . . . ?
C36C C37C B16 O11C 88(2) . . . . ?
C37B C38B C39B C40B -6(4) . . . . ?
C37C C38C C39C C40C -9(3) . . . . ?
C38B C37B B12 O7B 157.7(19) . . . . ?
C38B C37B B12 O9B -92(2) . . . . ?
C38B C37B B12 O11B 34(3) . . . . ?
C38B C39B C40B N14B 10(4) . . . . ?
C38C C37C B16 O7C 157.1(18) . . . . ?
C38C C37C B16 O9C 36(3) . . . . ?
C38C C37C B16 O11C -91(2) . . . . ?
C38C C39C C40C N14C 10(3) . . . . ?
C40B N14B C36B C37B 1(3) . . . . ?
C40C N14C C36C C37C 3(3) . . . . ?
B9 O1B N1B Fe5 4(2) . . . . ?
B9 O1B N1B C2B 173.5(19) . . . . ?
B9 O3B N3B Fe5 -3(2) . . . . ?
B9 O3B N3B C6B 172.1(18) . . . . ?
B9 O5B N5B Fe5 -19(2) . . . . ?
B9 O5B N5B C10B 165.8(19) . . . . ?
B9 C14B C15B C16B -173(2) . . . . ?
B10 O2B N2B Fe5 -19(3) . . . . ?
B10 O2B N2B C3B 163(2) . . . . ?
B10 O4B N4B Fe5 -21(3) . . . . ?
B10 O4B N4B C7B 169(2) . . . . ?
B10 O6B N6B Fe5 -14(3) . . . . ?
B10 O6B N6B C11B 172(2) . . . . ?
B10 C18B C19B C20B -180(2) . . . . ?
B10 C18B C23B C22B -176(2) . . . . ?
B11 O8B N8B Fe6 -10(2) . . . . ?
B11 O8B N8B C26B 160(2) . . . . ?
B11 O10B N10B Fe6 -19(2) . . . . ?
B11 O10B N10B C30B 165.7(17) . . . . ?
B11 O12B N12B Fe6 -19(2) . . . . ?
B11 O12B N12B C34B 158(2) . . . . ?
B11 C20B C21B C22B 173(2) . . . . ?
B12 O7B N7B Fe6 -12(2) . . . . ?
B12 O7B N7B C25B 159.8(19) . . . . ?
B12 O9B N9B Fe6 -10(2) . . . . ?
B12 O9B N9B C29B 164.4(18) . . . . ?
B12 O11B N11B Fe6 -17(2) . . . . ?
B12 O11B N11B C33B 154.6(18) . . . . ?
B12 C37B C38B C39B -178(2) . . . . ?
B13 O1C N1C Fe7 -12(2) . . . . ?
B13 O1C N1C C2C 152.0(16) . . . . ?
B13 O3C N3C Fe7 -17(2) . . . . ?
B13 O3C N3C C6C 158.7(18) . . . . ?
B13 O5C N5C Fe7 -5(2) . . . . ?
B13 O5C N5C C10C 153.4(16) . . . . ?
B13 C14C C15C C16C -174(2) . . . . ?
B14 O2C N2C Fe7 -14.6(19) . . . . ?
B14 O2C N2C C3C 152.0(18) . . . . ?
B14 O4C N4C Fe7 -14(2) . . . . ?
B14 O4C N4C C7C 155.5(18) . . . . ?
B14 O6C N6C Fe7 -14(2) . . . . ?
B14 O6C N6C C11C 158.1(18) . . . . ?
B14 C18C C19C C20C -167.6(19) . . . . ?
B14 C18C C23C C22C 169(2) . . . . ?
B15 O8C N8C Fe8 6(3) . . . . ?
B15 O8C N8C C26C -158(2) . . . . ?
B15 O10C N10C Fe8 16(3) . . . . ?
B15 O10C N10C C30C -167(2) . . . . ?
B15 O12C N12C Fe8 8(2) . . . . ?
B15 O12C N12C C34C -163(2) . . . . ?
B15 C20C C21C C22C -174(2) . . . . ?
B16 O7C N7C Fe8 12(2) . . . . ?
B16 O7C N7C C25C -166.9(17) . . . . ?
B16 O9C N9C Fe8 12(3) . . . . ?
B16 O9C N9C C29C -163(2) . . . . ?
B16 O11C N11C Fe8 11(2) . . . . ?
B16 O11C N11C C33C -155(2) . . . . ?
B16 C37C C38C C39C -175.0(19) . . . . ?
Pd1 N13 C13 C14 -177.7(14) . . . . ?
Pd1 N13 C17 C16 173.6(19) . . . . ?
Pd1 N13A C13A C14A 179.6(15) . . . . ?
Pd1 N13A C17A C16A -177.4(19) . . . . ?
Pd1 N14 C36 C37 175.3(15) 2_755 . . . ?
Pd1 N14 C40 C39 171(3) 2_755 . . . ?
Pd1 N14A C36A C37A -177.5(14) 2_755 . . . ?
Pd1 N14A C40A C39A 178.7(15) 2_755 . . . ?
Fe1 N1 C2 C1 -177.9(15) . . . . ?
Fe1 N1 C2 C3 4(2) . . . . ?
Fe1 N2 C3 C2 8(2) . . . . ?
Fe1 N2 C3 C4 -172.4(14) . . . . ?
Fe1 N3 C6 C5 178.5(14) . . . . ?
Fe1 N3 C6 C7 4(2) . . . . ?
Fe1 N4 C7 C6 7(2) . . . . ?
Fe1 N4 C7 C8 179.2(14) . . . . ?
Fe1 N5 C10 C9 -178.0(16) . . . . ?
Fe1 N5 C10 C11 8(2) . . . . ?
Fe1 N6 C11 C10 5(2) . . . . ?
Fe1 N6 C11 C12 -179.7(14) . . . . ?
Fe2 N7 C25 C24 -177.0(15) . . . . ?
Fe2 N7 C25 C26 4(2) . . . . ?
Fe2 N8 C26 C25 10(3) . . . . ?
Fe2 N8 C26 C27 -172.4(19) . . . . ?
Fe2 N9 C29 C28 -175.7(15) . . . . ?
Fe2 N9 C29 C30 7(3) . . . . ?
Fe2 N10 C30 C29 10(3) . . . . ?
Fe2 N10 C30 C31 -177.4(19) . . . . ?
Fe2 N11 C33 C32 -169.6(17) . . . . ?
Fe2 N11 C33 C34 10(3) . . . . ?
Fe2 N12 C34 C33 8(2) . . . . ?
Fe2 N12 C34 C35 -172.1(16) . . . . ?
Fe3 N1A C2A C1A 170.8(15) . . . . ?
Fe3 N1A C2A C3A -1(2) . . . . ?
Fe3 N2A C3A C2A -7(3) . . . . ?
Fe3 N2A C3A C4A 173.2(17) . . . . ?
Fe3 N3A C6A C5A 173.3(16) . . . . ?
Fe3 N3A C6A C7A -7(2) . . . . ?
Fe3 N4A C7A C6A 2(3) . . . . ?
Fe3 N4A C7A C8A 171.8(19) . . . . ?
Fe3 N5A C10A C9A 169.4(18) . . . . ?
Fe3 N5A C10A C11A -9(3) . . . . ?
Fe3 N6A C11A C10A -5(2) . . . . ?
Fe3 N6A C11A C12A 175.8(14) . . . . ?
Fe4 N7A C25A C24A -165.4(18) . . . . ?
Fe4 N7A C25A C26A 2(3) . . . . ?
Fe4 N8A C26A C25A 5(2) . . . . ?
Fe4 N8A C26A C27A -172.5(16) . . . . ?
Fe4 N9A C29A C28A -167.3(17) . . . . ?
Fe4 N9A C29A C30A 4(2) . . . . ?
Fe4 N10A C30A C29A 5(2) . . . . ?
Fe4 N10A C30A C31A -173.4(17) . . . . ?
Fe4 N11A C33A C32A -171.0(17) . . . . ?
Fe4 N11A C33A C34A 5(2) . . . . ?
Fe4 N12A C34A C33A 6(2) . . . . ?
Fe4 N12A C34A C35A -172.8(14) . . . . ?
O1 N1 C2 C1 0(3) . . . . ?
O1 N1 C2 C3 -177.8(15) . . . . ?
O1A N1A C2A C1A -5(3) . . . . ?
O1A N1A C2A C3A -176.3(17) . . . . ?
O2 N2 C3 C2 -177.0(15) . . . . ?
O2 N2 C3 C4 3(3) . . . . ?
O2A N2A C3A C2A -178.0(16) . . . . ?
O2A N2A C3A C4A 2(3) . . . . ?
O3 N3 C6 C5 -6(3) . . . . ?
O3 N3 C6 C7 179.9(15) . . . . ?
O3A N3A C6A C5A 5(3) . . . . ?
O3A N3A C6A C7A -175.0(16) . . . . ?
O4 N4 C7 C6 176.6(16) . . . . ?
O4 N4 C7 C8 -11(3) . . . . ?
O4A N4A C7A C6A 174.2(19) . . . . ?
O4A N4A C7A C8A -16(4) . . . . ?
O5 N5 C10 C9 -3(3) . . . . ?
O5 N5 C10 C11 -177.5(16) . . . . ?
O5A N5A C10A C9A -1(4) . . . . ?
O5A N5A C10A C11A -179.0(19) . . . . ?
O6 N6 C11 C10 178.9(15) . . . . ?
O6 N6 C11 C12 -5(3) . . . . ?
O6A N6A C11A C10A 179.5(16) . . . . ?
O6A N6A C11A C12A 0(3) . . . . ?
O7 N7 C25 C24 1(3) . . . . ?
O7 N7 C25 C26 -178.0(16) . . . . ?
O7A N7A C25A C24A 3(3) . . . . ?
O7A N7A C25A C26A 170.7(16) . . . . ?
O8 N8 C26 C25 177.0(16) . . . . ?
O8 N8 C26 C27 -5(3) . . . . ?
O8A N8A C26A C25A 171.0(16) . . . . ?
O8A N8A C26A C27A -7(3) . . . . ?
O9 N9 C29 C28 -2(3) . . . . ?
O9 N9 C29 C30 -179.5(19) . . . . ?
O9A N9A C29A C28A 2(3) . . . . ?
O9A N9A C29A C30A 173.1(15) . . . . ?
O10 N10 C30 C29 -176.7(16) . . . . ?
O10 N10 C30 C31 -4(3) . . . . ?
O10A N10A C30A C29A 172.3(16) . . . . ?
O10A N10A C30A C31A -6(3) . . . . ?
O11 N11 C33 C32 0(3) . . . . ?
O11 N11 C33 C34 179.4(17) . . . . ?
O11A N11A C33A C32A 2(3) . . . . ?
O11A N11A C33A C34A 178.6(15) . . . . ?
O12 N12 C34 C33 -176.9(16) . . . . ?
O12 N12 C34 C35 3(3) . . . . ?
O12A N12A C34A C33A 175.9(15) . . . . ?
O12A N12A C34A C35A -3(3) . . . . ?
N1 Fe1 N5 O5 33.5(16) . . . . ?
N1 Fe1 N5 C10 -152.1(18) . . . . ?
N1 O1 B1 O3 -63(2) . . . . ?
N1 O1 B1 O5 55.5(19) . . . . ?
N1 O1 B1 C14 170.7(15) . . . . ?
N1 C2 C3 N2 -7(2) . . . . ?
N1 C2 C3 C4 173(2) . . . . ?
N1A Fe3 N3A O3A -41.1(15) . . . . ?
N1A Fe3 N3A C6A 153.1(18) . . . . ?
N1A Fe3 N5A O5A 46(2) . . . . ?
N1A Fe3 N5A C10A -123(2) . . . . ?
N1A Fe3 N6A O6A -109.6(15) . . . . ?
N1A Fe3 N6A C11A 74.7(17) . . . . ?
N1A O1A B5 O3A -51(3) . . . . ?
N1A O1A B5 O5A 72(2) . . . . ?
N1A O1A B5 C14A -176.4(17) . . . . ?
N1A C2A C3A N2A 4(3) . . . . ?
N1A C2A C3A C4A -176(2) . . . . ?
N2 Fe1 N5 O5 103.9(17) . . . . ?
N2 Fe1 N5 C10 -81.7(19) . . . . ?
N2 O2 B2 O4 49(2) . . . . ?
N2 O2 B2 O6 -76.0(17) . . . . ?
N2 O2 B2 C18 172.8(14) . . . . ?
N2A Fe3 N1A O1A 173.2(18) . . . . ?
N2A Fe3 N1A C2A -2.1(15) . . . . ?
N2A Fe3 N3A O3A -112.4(15) . . . . ?
N2A Fe3 N3A C6A 81.8(18) . . . . ?
N2A Fe3 N5A O5A 107(2) . . . . ?
N2A Fe3 N5A C10A -62(3) . . . . ?
N2A Fe3 N6A O6A -35.9(14) . . . . ?
N2A Fe3 N6A C11A 148.3(16) . . . . ?
N2A O2A B6 O4A 66(3) . . . . ?
N2A O2A B6 O6A -48(3) . . . . ?
N2A O2A B6 C18A -172.7(18) . . . . ?
N3 Fe1 N5 O5 -53.3(16) . . . . ?
N3 Fe1 N5 C10 121.1(18) . . . . ?
N3 O3 B1 O1 44(2) . . . . ?
N3 O3 B1 O5 -71.8(18) . . . . ?
N3 O3 B1 C14 169.0(15) . . . . ?
N3 C6 C7 N4 -7(2) . . . . ?
N3 C6 C7 C8 -179.0(18) . . . . ?
N3A Fe3 N1A O1A 49.6(17) . . . . ?
N3A Fe3 N1A C2A -125.7(17) . . . . ?
N3A Fe3 N5A O5A -39(2) . . . . ?
N3A Fe3 N5A C10A 152(2) . . . . ?
N3A Fe3 N6A O6A 111.5(15) . . . . ?
N3A Fe3 N6A C11A -64(2) . . . . ?
N3A O3A B5 O1A 59(2) . . . . ?
N3A O3A B5 O5A -64(2) . . . . ?
N3A O3A B5 C14A -177.6(15) . . . . ?
N3A C6A C7A N4A 3(3) . . . . ?
N3A C6A C7A C8A -167(2) . . . . ?
N4 Fe1 N5 O5 -113.8(17) . . . . ?
N4 Fe1 N5 C10 61(2) . . . . ?
N4 O4 B2 O2 -67(2) . . . . ?
N4 O4 B2 O6 53(2) . . . . ?
N4 O4 B2 C18 174.3(14) . . . . ?
N4A Fe3 N1A O1A 108.9(19) . . . . ?
N4A Fe3 N1A C2A -66(2) . . . . ?
N4A Fe3 N3A O3A 172.2(17) . . . . ?
N4A Fe3 N3A C6A 6.4(17) . . . . ?
N4A Fe3 N5A O5A -109(2) . . . . ?
N4A Fe3 N5A C10A 81(2) . . . . ?
N4A Fe3 N6A O6A 49.4(15) . . . . ?
N4A Fe3 N6A C11A -126.4(16) . . . . ?
N4A O4A B6 O2A -44(3) . . . . ?
N4A O4A B6 O6A 76(2) . . . . ?
N4A O4A B6 C18A -166.9(18) . . . . ?
N5 O5 B1 O1 -71.9(18) . . . . ?
N5 O5 B1 O3 48.6(19) . . . . ?
N5 O5 B1 C14 171.1(15) . . . . ?
N5 C10 C11 N6 -7(2) . . . . ?
N5 C10 C11 C12 177.1(19) . . . . ?
N5A Fe3 N1A O1A -37.4(17) . . . . ?
N5A Fe3 N1A C2A 147.3(17) . . . . ?
N5A Fe3 N3A O3A 45.8(16) . . . . ?
N5A Fe3 N3A C6A -120.0(18) . . . . ?
N5A Fe3 N6A O6A 175.8(16) . . . . ?
N5A Fe3 N6A C11A 0.1(16) . . . . ?
N5A O5A B5 O1A -61(2) . . . . ?
N5A O5A B5 O3A 69(2) . . . . ?
N5A O5A B5 C14A -174.2(18) . . . . ?
N5A C10A C11A N6A 8(3) . . . . ?
N5A C10A C11A C12A -172(2) . . . . ?
N6 Fe1 N5 O5 -178.5(18) . . . . ?
N6 Fe1 N5 C10 -4.1(17) . . . . ?
N6 O6 B2 O2 59.8(17) . . . . ?
N6 O6 B2 O4 -65(2) . . . . ?
N6 O6 B2 C18 169.5(14) . . . . ?
N6A Fe3 N1A O1A -106.6(17) . . . . ?
N6A Fe3 N1A C2A 78.2(18) . . . . ?
N6A Fe3 N3A O3A 106.6(16) . . . . ?
N6A Fe3 N3A C6A -59(2) . . . . ?
N6A Fe3 N5A O5A 175(2) . . . . ?
N6A Fe3 N5A C10A 5(2) . . . . ?
N6A O6A B6 O2A 62(2) . . . . ?
N6A O6A B6 O4A -57(2) . . . . ?
N6A O6A B6 C18A -172.7(16) . . . . ?
N7 Fe2 N8 O8 -172.4(16) . . . . ?
N7 Fe2 N8 C26 -6.4(17) . . . . ?
N7 Fe2 N9 O9 38.5(18) . . . . ?
N7 Fe2 N9 C29 -149.1(17) . . . . ?
N7 Fe2 N10 O10 -111.0(17) . . . . ?
N7 Fe2 N10 C30 62(2) . . . . ?
N7 Fe2 N12 O12 105.3(14) . . . . ?
N7 Fe2 N12 C34 -80.0(17) . . . . ?
N7 O7 B4 O9 49(2) . . . . ?
N7 O7 B4 O11 -72(2) . . . . ?
N7 O7 B4 C37 166.3(16) . . . . ?
N7 C25 C26 N8 -8(3) . . . . ?
N7 C25 C26 C27 174(2) . . . . ?
N7A Fe4 N12A O12A 109.4(12) . . . . ?
N7A Fe4 N12A C34A -80.9(15) . . . . ?
N7A O7A B8 O9A 55(2) . . . . ?
N7A O7A B8 O11A -69(2) . . . . ?
N7A O7A B8 C37A 170.3(15) . . . . ?
N7A C25A C26A N8A -5(3) . . . . ?
N7A C25A C26A C27A 173(2) . . . . ?
N8 Fe2 N7 O7 -177.1(15) . . . . ?
N8 Fe2 N7 C25 0.7(16) . . . . ?
N8 Fe2 N9 O9 109.3(18) . . . . ?
N8 Fe2 N9 C29 -78.3(18) . . . . ?
N8 Fe2 N10 O10 -53.6(16) . . . . ?
N8 Fe2 N10 C30 119.1(18) . . . . ?
N8 Fe2 N12 O12 33.4(14) . . . . ?
N8 Fe2 N12 C34 -151.9(16) . . . . ?
N8 O8 B3 O10 -66.8(19) . . . . ?
N8 O8 B3 O12 54(2) . . . . ?
N8 O8 B3 C20 173.2(15) . . . . ?
N8A Fe4 N12A O12A 34.2(12) . . . . ?
N8A Fe4 N12A C34A -156.1(15) . . . . ?
N8A O8A B7 O10A -68(2) . . . . ?
N8A O8A B7 O12A 50.8(19) . . . . ?
N8A O8A B7 C20A 170.1(16) . . . . ?
N9 Fe2 N7 O7 -52.7(14) . . . . ?
N9 Fe2 N7 C25 125.1(17) . . . . ?
N9 Fe2 N8 O8 111.2(15) . . . . ?
N9 Fe2 N8 C26 -82.8(19) . . . . ?
N9 Fe2 N10 O10 -177.8(18) . . . . ?
N9 Fe2 N10 C30 -5.1(17) . . . . ?
N9 Fe2 N12 O12 -114.8(15) . . . . ?
N9 Fe2 N12 C34 60(2) . . . . ?
N9 O9 B4 O7 -62(3) . . . . ?
N9 O9 B4 O11 61(2) . . . . ?
N9 O9 B4 C37 176.9(17) . . . . ?
N9 C29 C30 N10 -10(3) . . . . ?
N9 C29 C30 C31 177(2) . . . . ?
N9A Fe4 N12A O12A -113.2(15) . . . . ?
N9A Fe4 N12A C34A 57(2) . . . . ?
N9A O9A B8 O7A -67.6(19) . . . . ?
N9A O9A B8 O11A 56(2) . . . . ?
N9A O9A B8 C37A 176.2(14) . . . . ?
N9A C29A C30A N10A -5(3) . . . . ?
N9A C29A C30A C31A 173(2) . . . . ?
N10 Fe2 N7 O7 -117.2(16) . . . . ?
N10 Fe2 N7 C25 61(2) . . . . ?
N10 Fe2 N8 O8 38.0(14) . . . . ?
N10 Fe2 N8 C26 -156.0(18) . . . . ?
N10 Fe2 N9 O9 -174.0(19) . . . . ?
N10 Fe2 N9 C29 -1.6(16) . . . . ?
N10 Fe2 N12 O12 -51.8(14) . . . . ?
N10 Fe2 N12 C34 122.9(17) . . . . ?
N10 O10 B3 O8 52.7(19) . . . . ?
N10 O10 B3 O12 -69.7(18) . . . . ?
N10 O10 B3 C20 171.9(15) . . . . ?
N10A Fe4 N12A O12A -51.2(12) . . . . ?
N10A Fe4 N12A C34A 118.5(15) . . . . ?
N10A O10A B7 O8A 55(2) . . . . ?
N10A O10A B7 O12A -64.3(19) . . . . ?
N10A O10A B7 C20A 178.2(16) . . . . ?
N11 Fe2 N7 O7 34.0(14) . . . . ?
N11 Fe2 N7 C25 -148.2(17) . . . . ?
N11 Fe2 N8 O8 -108.0(16) . . . . ?
N11 Fe2 N8 C26 58(2) . . . . ?
N11 Fe2 N9 O9 -49.4(18) . . . . ?
N11 Fe2 N9 C29 123.0(17) . . . . ?
N11 Fe2 N10 O10 104.0(17) . . . . ?
N11 Fe2 N10 C30 -83.3(19) . . . . ?
N11 Fe2 N12 O12 -177.8(15) . . . . ?
N11 Fe2 N12 C34 -3.1(16) . . . . ?
N11 O11 B4 O7 56(2) . . . . ?
N11 O11 B4 O9 -68(2) . . . . ?
N11 O11 B4 C37 178.6(17) . . . . ?
N11 C33 C34 N12 -11(3) . . . . ?
N11 C33 C34 C35 169(2) . . . . ?
N11A Fe4 N12A O12A -172.1(13) . . . . ?
N11A Fe4 N12A C34A -2.4(14) . . . . ?
N11A O11A B8 O7A 49(2) . . . . ?
N11A O11A B8 O9A -74.9(19) . . . . ?
N11A O11A B8 C37A 168.0(14) . . . . ?
N11A C33A C34A N12A -7(2) . . . . ?
N11A C33A C34A C35A 171.8(18) . . . . ?
N12 Fe2 N7 O7 104.5(14) . . . . ?
N12 Fe2 N7 C25 -77.7(18) . . . . ?
N12 Fe2 N8 O8 -46.9(14) . . . . ?
N12 Fe2 N8 C26 119.0(18) . . . . ?
N12 Fe2 N9 O9 -109.1(19) . . . . ?
N12 Fe2 N9 C29 63(2) . . . . ?
N12 Fe2 N10 O10 35.3(16) . . . . ?
N12 Fe2 N10 C30 -152.1(18) . . . . ?
N12 O12 B3 O8 -68(2) . . . . ?
N12 O12 B3 O10 54.6(19) . . . . ?
N12 O12 B3 C20 173.4(14) . . . . ?
N12A O12A B7 O8A -66.7(18) . . . . ?
N12A O12A B7 O10A 51.3(19) . . . . ?
N12A O12A B7 C20A 170.6(14) . . . . ?
N13 C13 C14 C15 1(3) . . . . ?
N13 C13 C14 B1 176.0(17) . . . . ?
N13A C13A C14A C15A -3(3) . . . . ?
N13A C13A C14A B5 -176.3(18) . . . . ?
N14 C36 C37 C38 5(3) . . . . ?
N14 C36 C37 B4 -174.2(18) . . . . ?
N14A C36A C37A C38A -8(3) . . . . ?
N14A C36A C37A B8 178.1(18) . . . . ?
C1 C2 C3 N2 174.4(17) . . . . ?
C1 C2 C3 C4 -5(3) . . . . ?
C1A C2A C3A N2A -167.0(19) . . . . ?
C1A C2A C3A C4A 13(3) . . . . ?
C5 C6 C7 N4 180(2) . . . . ?
C5 C6 C7 C8 8(3) . . . . ?
C5A C6A C7A N4A -177(2) . . . . ?
C5A C6A C7A C8A 12(3) . . . . ?
C9 C10 C11 N6 178.2(19) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C9A C10A C11A N6A -170(2) . . . . ?
C9A C10A C11A C12A 9(4) . . . . ?
C13 N13 C17 C16 -3(3) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C13 C14 B1 O1 38(2) . . . . ?
C13 C14 B1 O3 -88(2) . . . . ?
C13 C14 B1 O5 151.4(16) . . . . ?
C13A N13A C17A C16A -1(3) . . . . ?
C13A C14A C15A C16A 0(4) . . . . ?
C13A C14A B5 O1A 154.2(18) . . . . ?
C13A C14A B5 O3A 23(3) . . . . ?
C13A C14A B5 O5A -92(2) . . . . ?
C14 C15 C16 C17 -7(4) . . . . ?
C14A C15A C16A C17A 2(4) . . . . ?
C15 C14 B1 O1 -147.5(18) . . . . ?
C15 C14 B1 O3 86(2) . . . . ?
C15 C14 B1 O5 -34(2) . . . . ?
C15 C16 C17 N13 7(4) . . . . ?
C15A C14A B5 O1A -17(3) . . . . ?
C15A C14A B5 O3A -148(2) . . . . ?
C15A C14A B5 O5A 96(2) . . . . ?
C15A C16A C17A N13A -1(4) . . . . ?
C17 N13 C13 C14 -1(3) . . . . ?
C17A N13A C13A C14A 4(3) . . . . ?
C18 C19 C20 C21 5(3) . . . . ?
C18 C19 C20 B3 -174.4(19) . . . . ?
C18A C19A C20A C21A -2(3) . . . . ?
C18A C19A C20A B7 171(2) . . . . ?
C19 C18 C23 C22 1(3) . . . . ?
C19 C18 B2 O2 -36(2) . . . . ?
C19 C18 B2 O4 88(2) . . . . ?
C19 C18 B2 O6 -146.2(18) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19 C20 B3 O8 -4(3) . . . . ?
C19 C20 B3 O10 -125.2(19) . . . . ?
C19 C20 B3 O12 116(2) . . . . ?
C19A C18A C23A C22A 1(4) . . . . ?
C19A C18A B6 O2A -129(2) . . . . ?
C19A C18A B6 O4A -6(3) . . . . ?
C19A C18A B6 O6A 106(3) . . . . ?
C19A C20A C21A C22A 3(3) . . . . ?
C19A C20A B7 O8A 130.2(19) . . . . ?
C19A C20A B7 O10A 10(3) . . . . ?
C19A C20A B7 O12A -109(2) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C21 C20 B3 O8 177.0(18) . . . . ?
C21 C20 B3 O10 56(2) . . . . ?
C21 C20 B3 O12 -62(2) . . . . ?
C21 C22 C23 C18 3(3) . . . . ?
C21A C20A B7 O8A -58(3) . . . . ?
C21A C20A B7 O10A -178.7(17) . . . . ?
C21A C20A B7 O12A 63(2) . . . . ?
C21A C22A C23A C18A 1(4) . . . . ?
C23 C18 C19 C20 -5(3) . . . . ?
C23 C18 B2 O2 149.7(17) . . . . ?
C23 C18 B2 O4 -86(2) . . . . ?
C23 C18 B2 O6 40(2) . . . . ?
C23A C18A C19A C20A 0(3) . . . . ?
C23A C18A B6 O2A 59(3) . . . . ?
C23A C18A B6 O4A -178(2) . . . . ?
C23A C18A B6 O6A -66(3) . . . . ?
C24 C25 C26 N8 172.8(18) . . . . ?
C24 C25 C26 C27 -5(3) . . . . ?
C24A C25A C26A N8A 164(2) . . . . ?
C24A C25A C26A C27A -18(4) . . . . ?
C28 C29 C30 N10 173.0(18) . . . . ?
C28 C29 C30 C31 0(4) . . . . ?
C28A C29A C30A N10A 166.2(19) . . . . ?
C28A C29A C30A C31A -16(3) . . . . ?
C32 C33 C34 N12 169(2) . . . . ?
C32 C33 C34 C35 -11(4) . . . . ?
C32A C33A C34A N12A 170(2) . . . . ?
C32A C33A C34A C35A -12(3) . . . . ?
C36 N14 C40 C39 -4(4) . . . . ?
C36 C37 C38 C39 12(4) . . . . ?
C36 C37 B4 O7 -49(3) . . . . ?
C36 C37 B4 O9 74(2) . . . . ?
C36 C37 B4 O11 -172.0(18) . . . . ?
C36A N14A C40A C39A -8(3) . . . . ?
C36A C37A C38A C39A 4(3) . . . . ?
C36A C37A B8 O7A -155.4(17) . . . . ?
C36A C37A B8 O9A -36(2) . . . . ?
C36A C37A B8 O11A 84(2) . . . . ?
C37 C38 C39 C40 -26(5) . . . . ?
C37A C38A C39A C40A -3(4) . . . . ?
C38 C37 B4 O7 132(2) . . . . ?
C38 C37 B4 O9 -106(3) . . . . ?
C38 C37 B4 O11 9(3) . . . . ?
C38 C39 C40 N14 22(5) . . . . ?
C38A C37A B8 O7A 31(3) . . . . ?
C38A C37A B8 O9A 149.9(18) . . . . ?
C38A C37A B8 O11A -90(2) . . . . ?
C38A C39A C40A N14A 6(3) . . . . ?
C40 N14 C36 C37 -10(3) . . . . ?
C40A N14A C36A C37A 10(3) . . . . ?
B1 O1 N1 Fe1 14(2) . . . . ?
B1 O1 N1 C2 -163.6(17) . . . . ?
B1 O3 N3 Fe1 20(2) . . . . ?
B1 O3 N3 C6 -155.4(16) . . . . ?
B1 O5 N5 Fe1 19(2) . . . . ?
B1 O5 N5 C10 -156.2(18) . . . . ?
B1 C14 C15 C16 -172(2) . . . . ?
B2 O2 N2 Fe1 20(2) . . . . ?
B2 O2 N2 C3 -154.7(16) . . . . ?
B2 O4 N4 Fe1 12(2) . . . . ?
B2 O4 N4 C7 -157.7(17) . . . . ?
B2 O6 N6 Fe1 9.7(19) . . . . ?
B2 O6 N6 C11 -164.5(15) . . . . ?
B2 C18 C19 C20 -178.9(18) . . . . ?
B2 C18 C23 C22 175.0(18) . . . . ?
B3 O8 N8 Fe2 10(2) . . . . ?
B3 O8 N8 C26 -156.9(18) . . . . ?
B3 O10 N10 Fe2 15(2) . . . . ?
B3 O10 N10 C30 -157.8(17) . . . . ?
B3 O12 N12 Fe2 14(2) . . . . ?
B3 O12 N12 C34 -160.6(17) . . . . ?
B3 C20 C21 C22 178.4(18) . . . . ?
B4 O7 N7 Fe2 16(2) . . . . ?
B4 O7 N7 C25 -162.0(19) . . . . ?
B4 O9 N9 Fe2 7(3) . . . . ?
B4 O9 N9 C29 -166.1(18) . . . . ?
B4 O11 N11 Fe2 11(2) . . . . ?
B4 O11 N11 C33 -159(2) . . . . ?
B4 C37 C38 C39 -169(3) . . . . ?
B5 O1A N1A Fe3 -15(3) . . . . ?
B5 O1A N1A C2A 160.7(19) . . . . ?
B5 O3A N3A Fe3 0(2) . . . . ?
B5 O3A N3A C6A 167.8(17) . . . . ?
B5 O5A N5A Fe3 -7(3) . . . . ?
B5 O5A N5A C10A 163(2) . . . . ?
B5 C14A C15A C16A 172(3) . . . . ?
B6 O2A N2A Fe3 -13(2) . . . . ?
B6 O2A N2A C3A 159(2) . . . . ?
B6 O4A N4A Fe3 -25(3) . . . . ?
B6 O4A N4A C7A 163(2) . . . . ?
B6 O6A N6A Fe3 -11(2) . . . . ?
B6 O6A N6A C11A 164.9(18) . . . . ?
B6 C18A C19A C20A -172(2) . . . . ?
B6 C18A C23A C22A 173(2) . . . . ?
B7 O8A N8A Fe4 13(2) . . . . ?
B7 O8A N8A C26A -151.8(18) . . . . ?
B7 O10A N10A Fe4 11(2) . . . . ?
B7 O10A N10A C30A -155.7(18) . . . . ?
B7 O12A N12A Fe4 14.2(18) . . . . ?
B7 O12A N12A C34A -156.1(16) . . . . ?
B7 C20A C21A C22A -169(2) . . . . ?
B8 O7A N7A Fe4 12(2) . . . . ?
B8 O7A N7A C25A -156.3(19) . . . . ?
B8 O9A N9A Fe4 12.6(19) . . . . ?
B8 O9A N9A C29A -156.2(19) . . . . ?
B8 O11A N11A Fe4 19.7(19) . . . . ?
B8 O11A N11A C33A -153.6(19) . . . . ?
B8 C37A C38A C39A 178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/DMSO/diethyl ether '
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1511094'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C236 H256 B16 Fe8 N56 O48 Pd2, 4(B F4), 1.5(C6 H14 O), 8(C2 H3 N), 0.5(C2 H6 O S)'
_chemical_formula_sum            'C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.50'
_chemical_formula_weight         6345.50
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   21.3764(8)
_cell_length_b                   21.4422(9)
_cell_length_c                   23.5362(10)
_cell_angle_alpha                105.440(4)
_cell_angle_beta                 91.132(3)
_cell_angle_gamma                90.267(3)
_cell_volume                     10396.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14847
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      73.6340
_cell_measurement_theta_min      3.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 7 -10 0.0912
4 6 11 0.1446
-5 -2 14 0.1115
-8 -5 12 0.1148
7 4 -13 0.0879
5 12 2 0.1825
5 -8 13 0.0691
-5 7 -13 0.1305
-3 11 -11 0.1378
-12 5 -7 0.1395
-11 -2 -8 0.2054
9 -11 2 0.1048
-14 2 1 0.1251
-14 -1 -2 0.1547
-7 9 7 0.1819
13 -4 4 0.0463
-4 -7 -10 0.2454
-12 -6 3 0.1557
1 -13 9 0.1216

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
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
9.6411 7.3437 -9.5131 0.5379 -0.7823 0.3140
3.9151 5.8070 10.9214 -0.1789 0.2588 0.9492
-5.2538 -2.2803 14.1948 -0.5353 0.7777 0.3297
-8.1703 -5.4378 12.1736 -0.5664 0.8233 -0.0376
6.8966 3.9987 -13.3713 0.5613 -0.8157 -0.1403
4.7832 12.0993 1.5087 0.4497 -0.0122 0.8931
5.0798 -7.6340 13.2005 -0.9283 0.0236 0.3712
-5.4821 6.6925 -13.3706 0.8957 -0.0227 -0.4442
-2.9505 11.1383 -11.4635 0.9993 -0.0257 -0.0267
-12.0008 4.9971 -7.0004 0.6918 0.5639 -0.4833
-10.9984 -2.0028 -7.9967 0.3738 0.3402 -0.8688
9.0032 -10.9981 2.0046 -0.7513 -0.6711 -0.1747
-13.9993 1.9976 1.0004 0.2915 0.9130 -0.3548
-13.9983 -1.0027 -1.9976 0.2551 0.7516 -0.6521
-7.0023 8.9994 6.9951 0.2971 0.8337 0.5473
13.0003 -3.9972 4.0001 -0.5519 -0.7121 0.4374
-3.9974 -7.0017 -9.9946 0.0892 -0.2428 -0.9745
-11.9965 -6.0017 3.0042 -0.1995 0.7173 -0.6220
1.0049 -12.9987 9.0057 -0.9682 0.0212 -0.2554

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.743
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28354
_reflns_number_total             41971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.106
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1998
_refine_ls_number_reflns         41971
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2274
_refine_special_details          ', Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O204(0.5) N1S(0.5) N3S(0.5) C1S(0.5) C212(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) C218(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C219(0.5)
 H219(0.5) C221(0.5) H221(0.5) C224(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C225(0.5) H22D(0.5) H22E(0.5) H22F(0.5) F7(0.5) F8(0.5) F5(0.5) F6(0.5)
 C10S(0.5) H10O(0.5) H10P(0.5) H10Q(0.5) C9S(0.5) N5S(0.5) C12S(0.5) H12C(0.5)
 H12D(0.5) H12E(0.5) C11S(0.5) N6S(0.5) C25S(0.25) H25A(0.25) H25B(0.25)
 H25C(0.25) C24S(0.25) H24S(0.25) C23S(0.25) H23A(0.25) H23B(0.25) H23C(0.25)
 O0AA(0.25) C22S(0.25) H22G(0.25) H22H(0.25) H22I(0.25) C21S(0.25) H21S(0.25)
 C26S(0.25) H26A(0.25) H26B(0.25) H26C(0.25) C19S(0.25) H19A(0.25) H19B(0.25)
 H19C(0.25) S1S(0.25) C20S(0.25) H20A(0.25) H20B(0.25) H20C(0.25) O3S(0.25)
 F8A(0.5) F5A(0.5) F6A(0.5) F7A(0.5)
 Fixed Uiso: H3A(0.072) H3B(0.072) H4A(0.147) H4B(0.147) H5(0.117) H6A(0.069)
 H6B(0.069) H9A(0.073) H9B(0.073) H10A(0.078) H10B(0.078) H11A(0.076)
 H11B(0.076) H12A(0.074) H12B(0.074) H15A(0.073) H15B(0.073) H16A(0.084)
 H16B(0.084) H17A(0.083) H17B(0.083) H18A(0.071) H18B(0.071) H19(0.061)
 H21(0.085) H22(0.089) H23(0.073) H25(0.076) H26(0.076) H28(0.067) H29(0.069)
 H30A(0.075) H30B(0.075) H33(0.107) H39A(0.082) H39B(0.082) H40A(0.136)
 H40B(0.136) H41A(0.11) H41B(0.11) H42A(0.095) H42B(0.095) H45A(0.075)
 H45B(0.075) H46A(0.093) H46B(0.093) H47A(0.099) H47B(0.099) H48A(0.084)
 H48B(0.084) H51A(0.099) H51B(0.099) H52A(0.148) H52B(0.148) H53A(0.173)
 H53B(0.173) H54A(0.093) H54B(0.093) H55(0.062) H57(0.079) H58(0.083)
 H59(0.069) H62A(0.067) H62B(0.067) H63A(0.082) H63B(0.082) H64A(0.075)
 H64B(0.075) H65A(0.067) H65B(0.067) H68A(0.069) H68B(0.069) H69A(0.089)
 H69B(0.089) H70A(0.08) H70B(0.08) H71A(0.067) H71B(0.067) H74A(0.068)
 H74B(0.068) H75A(0.126) H75B(0.126) H76A(0.103) H76B(0.103) H77A(0.069)
 H77B(0.069) H78(0.057) H80(0.066) H81(0.066) H82(0.059) H84(0.079) H85(0.083)
 H87(0.103) H88(0.098) H89A(0.078) H89B(0.078) H91(0.078) H92(0.076) H94(0.081)
 H95(0.082) H98A(0.07) H98B(0.07) H99A(0.079) H99B(0.079) H10C(0.085)
 H10D(0.085) H10E(0.087) H10F(0.087) H10G(0.1) H10H(0.1) H10I(0.142)
 H10J(0.142) H10K(0.141) H10L(0.141) H10M(0.091) H10N(0.091) H11C(0.082)
 H11D(0.082) H11E(0.092) H11F(0.092) H11G(0.093) H11H(0.093) H11I(0.085)
 H11J(0.085) H114(0.063) H116(0.074) H117(0.079) H118(0.069) H4SA(0.154)
 H4SB(0.154) H4SC(0.154) H8SA(0.149) H8SB(0.149) H8SC(0.149) H21A(0.082)
 H21B(0.082) H21C(0.082) H6SA(0.098) H6SB(0.098) H6SC(0.098) H2SA(0.098)
 H2SB(0.098) H2SC(0.098) H21D(0.104) H21E(0.104) H21F(0.104) H219(0.071)
 H221(0.101) H22A(0.142) H22B(0.142) H22C(0.142) H22D(0.153) H22E(0.153)
 H22F(0.153) F7(0.08) F8(0.08) B6(0.08) F5(0.08) F6(0.08) H10O(0.129)
 H10P(0.129) H10Q(0.129) H12C(0.132) H12D(0.132) H12E(0.132) H25A(0.059)
 H25B(0.059) H25C(0.059) H24S(0.087) H23A(0.092) H23B(0.092) H23C(0.092)
 H22G(0.094) H22H(0.094) H22I(0.094) H21S(0.099) H26A(0.123) H26B(0.123)
 H26C(0.123) H19A(0.257) H19B(0.257) H19C(0.257) H20A(0.257) H20B(0.257)
 H20C(0.257) F8A(0.08) F5A(0.08) F6A(0.08) F7A(0.08)
 Fixed X: H3A(0.6401) H3B(0.6073) H4A(0.7137) H4B(0.6954) H5(0.7943)
 H6A(0.7768) H6B(0.761) H9A(0.4915) H9B(0.4422) H10A(0.4854) H10B(0.4855)
 H11A(0.5915) H11B(0.582) H12A(0.5907) H12B(0.6497) H15A(0.4109) H15B(0.4573)
 H16A(0.431) H16B(0.432) H17A(0.5196) H17B(0.5431) H18A(0.5983) H18B(0.5343)
 H19(0.7283) H21(0.7694) H22(0.843) H23(0.8596) H25(0.3574) H26(0.2777)
 H28(0.3772) H29(0.4577) H30A(0.225) H30B(0.2683) H33(0.3299) H39A(0.3368)
 H39B(0.3784) H40A(0.4538) H40B(0.4289) H41A(0.3816) H41B(0.4516) H42A(0.3708)
 H42B(0.4217) H45A(0.2686) H45B(0.201) H46A(0.2674) H46B(0.3197) H47A(0.2693)
 H47B(0.2042) H48A(0.2356) H48B(0.3068) H51A(0.0619) H51B(0.028) H52A(0.0237)
 H52B(-0.0298) H53A(-0.0107) H53B(0.0008) H54A(0.0717) H54B(0.0962) H55(0.2032)
 H57(0.1817) H58(0.1601) H59(0.1587) H62A(0.4833) H62B(0.4479) H63A(0.5403)
 H63B(0.5481) H64A(0.6062) H64B(0.6378) H65A(0.6134) H65B(0.6335) H68A(0.2836)
 H68B(0.2678) H69A(0.2783) H69B(0.3397) H70A(0.3627) H70B(0.3354) H71A(0.4416)
 H71B(0.449) H74A(0.3161) H74B(0.3546) H75A(0.414) H75B(0.3491) H76A(0.3829)
 H76B(0.4331) H77A(0.5053) H77B(0.4742) H78(0.6767) H80(0.575) H81(0.666)
 H82(0.7609) H84(0.2172) H85(0.1251) H87(0.2038) H88(0.2971) H89A(0.0602)
 H89B(0.0796) H91(0.0695) H92(0.067) H94(0.1183) H95(0.1221) H98A(0.0431)
 H98B(0.1151) H99A(0.06) H99B(0.0088) H10C(0.1375) H10D(0.0817) H10E(0.1127)
 H10F(0.039) H10G(-0.121) H10H(-0.0882) H10I(-0.1853) H10J(-0.1339) H10K(-
 0.1652) H10L(-0.1699) H10M(-0.0917) H10N(-0.0693) H11C(0.2332) H11D(0.2046)
 H11E(0.3067) H11F(0.3067) H11G(0.3104) H11H(0.2438) H11I(0.2208) H11J(0.2674)
 H114(0.1483) H116(-0.0373) H117(-0.0382) H118(0.0549) H4SA(0.3849)
 H4SB(0.3331) H4SC(0.3327) H8SA(0.1339) H8SB(0.1931) H8SC(0.1262) H21A(0.0244)
 H21B(-0.0432) H21C(0.0179) H6SA(0.2976) H6SB(0.2516) H6SC(0.2258) H2SA(0.5463)
 H2SB(0.5458) H2SC(0.5323) H21D(-0.0097) H21E(-0.0617) H21F(0.0054) H219(-
 0.0188) H221(0.0861) H22A(0.1846) H22B(0.1932) H22C(0.1945) H22D(0.0528)
 H22E(0.0708) H22F(0.1225) H10O(0.2201) H10P(0.2363) H10Q(0.2764) H12C(0.2876)
 H12D(0.2256) H12E(0.2202) H25A(0.2259) H25B(0.2652) H25C(0.1937) H24S(0.2146)
 H23A(0.3053) H23B(0.3449) H23C(0.2703) H22G(0.37) H22H(0.3629) H22I(0.3946)
 H21S(0.2665) H26A(0.2335) H26B(0.3068) H26C(0.2643) H19A(0.5898) H19B(0.5429)
 H19C(0.562) H20A(0.4053) H20B(0.422) H20C(0.459)
 Fixed Y: H3A(0.1258) H3B(0.0569) H4A(0.0742) H4B(0.0063) H5(0.0691)
 H6A(0.063) H6B(-0.0098) H9A(0.2453) H9B(0.2027) H10A(0.2311) H10B(0.2973)
 H11A(0.2799) H11B(0.2878) H12A(0.1751) H12B(0.1976) H15A(-0.0875) H15B(-
 0.1219) H16A(-0.2056) H16B(-0.16) H17A(-0.2319) H17B(-0.1958) H18A(-0.1494)
 H18B(-0.1365) H19(0.0672) H21(-0.0869) H22(-0.1178) H23(-0.0525) H25(0.1443)
 H26(0.1662) H28(0.091) H29(0.0676) H30A(0.1339) H30B(0.1129) H33(0.3058)
 H39A(0.5992) H39B(0.6359) H40A(0.5646) H40B(0.5582) H41A(0.4682) H41B(0.464)
 H42A(0.4136) H42B(0.4573) H45A(0.7174) H45B(0.6985) H46A(0.7006) H46B(0.6605)
 H47A(0.5989) H47B(0.6092) H48A(0.5089) H48B(0.5323) H51A(0.5821) H51B(0.5866)
 H52A(0.4902) H52B(0.5144) H53A(0.448) H53B(0.4096) H54A(0.3991) H54B(0.3885)
 H55(0.791) H57(0.7362) H58(0.8416) H59(0.9209) H62A(0.384) H62B(0.3955)
 H63A(0.4044) H63B(0.4495) H64A(0.3707) H64B(0.3916) H65A(0.2954) H65B(0.274)
 H68A(0.2126) H68B(0.1373) H69A(0.149) H69B(0.1932) H70A(0.0889) H70B(0.059)
 H71A(0.063) H71B(0.1329) H74A(0.0833) H74B(0.131) H75A(0.0532) H75B(0.0157)
 H76A(-0.0338) H76B(-0.0438) H77A(0.0181) H77B(-0.023) H78(0.1037) H80(0.0097)
 H81(-0.0414) H82(-0.0177) H84(0.2107) H85(0.2622) H87(0.4315) H88(0.378)
 H89A(0.3531) H89B(0.4079) H91(0.3726) H92(0.4479) H94(0.589) H95(0.5137)
 H98A(0.6157) H98B(0.5951) H99A(0.5027) H99B(0.5114) H10C(0.4797) H10D(0.4273)
 H10E(0.4696) H10F(0.4701) H10G(0.7598) H10H(0.8207) H10I(0.7728) H10J(0.8042)
 H10K(0.7235) H10L(0.68) H10M(0.6321) H10N(0.6955) H11C(0.8208) H11D(0.8559)
 H11E(0.7701) H11F(0.8426) H11G(0.773) H11H(0.8079) H11I(0.7005) H11J(0.6773)
 H114(0.8335) H116(0.8505) H117(0.9328) H118(0.9619) H4SA(-0.2187) H4SB(-
 0.1662) H4SC(-0.2347) H8SA(0.1896) H8SB(0.1557) H8SC(0.1517) H21A(0.2526)
 H21B(0.2814) H21C(0.3262) H6SA(-0.1519) H6SB(-0.0915) H6SC(-0.1602)
 H2SA(0.2756) H2SB(0.3146) H2SC(0.3515) H21D(0.1802) H21E(0.1928) H21F(0.1659)
 H219(0.2919) H221(0.3618) H22A(0.3083) H22B(0.3744) H22C(0.3065) H22D(0.3888)
 H22E(0.3193) H22F(0.3758) H10O(0.1034) H10P(0.0282) H10Q(0.0811) H12C(0.2922)
 H12D(0.3148) H12E(0.2769) H25A(0.4144) H25B(0.4806) H25C(0.4811) H24S(0.4289)
 H23A(0.2453) H23B(0.2672) H23C(0.2614) H22G(0.3194) H22H(0.3958) H22I(0.3528)
 H21S(0.3472) H26A(0.5358) H26B(0.5207) H26C(0.4912) H19A(0.2873) H19B(0.3022)
 H19C(0.2292) H20A(0.3186) H20B(0.3344) H20C(0.3705)
 Fixed Z: H3A(0.5514) H3B(0.5454) H4A(0.5858) H4B(0.5417) H5(0.5316)
 H6A(0.4293) H6B(0.4303) H9A(0.3788) H9B(0.3321) H10A(0.2552) H10B(0.3065)
 H11A(0.3288) H11B(0.2634) H12A(0.2222) H12B(0.2663) H15A(0.334) H15B(0.3703)
 H16A(0.2895) H16B(0.2455) H17A(0.233) H17B(0.2987) H18A(0.2335) H18B(0.2019)
 H19(0.1859) H21(0.2446) H22(0.1712) H23(0.1078) H25(0.438) H26(0.5045)
 H28(0.6158) H29(0.5498) H30A(0.5882) H30B(0.636) H33(0.7679) H39A(1.0213)
 H39B(0.9843) H40A(0.9718) H40B(1.0334) H41A(0.9932) H41B(0.9708) H42A(0.8992)
 H42B(0.8778) H45A(0.7722) H45B(0.7414) H46A(0.6654) H46B(0.6895) H47A(0.6054)
 H47B(0.6388) H48A(0.6452) H48B(0.6603) H51A(0.9619) H51B(0.9018) H52A(0.9577)
 H52B(0.9212) H53A(0.8442) H53B(0.8926) H54A(0.807) H54B(0.8685) H55(0.8917)
 H57(1.0387) H58(1.0879) H59(1.038) H62A(0.2327) H62B(0.1757) H63A(0.1306)
 H63B(0.1965) H64A(0.2232) H64B(0.17) H65A(0.1036) H65B(0.1615) H68A(0.0025)
 H68B(-0.007) H69A(-0.1009) H69B(-0.0827) H70A(-0.1406) H70B(-0.0906) H71A(-
 0.0718) H71B(-0.0835) H74A(0.2262) H74B(0.2794) H75A(0.2952) H75B(0.2766)
 H76A(0.1872) H76B(0.2349) H77A(0.2077) H77B(0.1466) H78(0.1039) H80(-0.0393)
 H81(-0.0796) H82(-0.0271) H84(0.206) H85(0.239) H87(0.235) H88(0.2031)
 H89A(0.2559) H89B(0.2248) H91(0.3611) H92(0.4523) H94(0.3787) H95(0.2864)
 H98A(0.7703) H98B(0.7638) H99A(0.7693) H99B(0.7214) H10C(0.6939) H10D(0.6792)
 H10E(0.5966) H10F(0.6079) H10G(0.6468) H10H(0.6319) H10I(0.58) H10J(0.548)
 H10K(0.4848) H10L(0.5297) H10M(0.4799) H10N(0.4618) H11C(0.6744) H11D(0.6277)
 H11E(0.6119) H11F(0.6057) H11G(0.512) H11H(0.5185) H11I(0.476) H11J(0.5204)
 H114(0.8043) H116(0.7805) H117(0.8695) H118(0.9239) H4SA(-0.0057) H4SB(0.0213)
 H4SC(0.0363) H8SA(0.0678) H8SB(0.0892) H8SC(0.1174) H21A(0.1349) H21B(0.1271)
 H21C(0.1326) H6SA(0.1624) H6SB(0.1727) H6SC(0.1771) H2SA(0.8489) H2SB(0.9171)
 H2SC(0.8673) H21D(-0.011) H21E(0.0387) H21F(0.0512) H219(0.0379) H221(0.091)
 H22A(0.0948) H22B(0.0762) H22C(0.0271) H22D(0.0075) H22E(-0.0336) H22F(-
 0.0163) H10O(0.3313) H10P(0.3192) H10Q(0.367) H12C(0.8783) H12D(0.8504)
 H12E(0.9003) H25A(0.5108) H25B(0.5306) H25C(0.5093) H24S(0.4182) H23A(0.3289)
 H23B(0.3895) H23C(0.3905) H22G(0.3095) H22H(0.3367) H22I(0.3753) H21S(0.3395)
 H26A(0.4368) H26B(0.4365) H26C(0.3787) H19A(0.5245) H19B(0.4761) H19C(0.4723)
 H20A(0.5746) H20B(0.5139) H20C(0.5735)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.80910(2) 0.07067(2) 0.08688(2) 0.04557(11) Uani 1 1 d . . . . .
Fe1 Fe 0.57838(5) 0.04850(5) 0.35451(4) 0.0500(2) Uani 1 1 d . . . . .
Fe2 Fe 0.23074(5) 0.54464(5) 0.84323(5) 0.0519(3) Uani 1 1 d . . . . .
Fe3 Fe 0.44178(4) 0.17609(5) 0.11906(4) 0.0453(2) Uani 1 1 d . . . . .
Fe4 Fe 0.07456(5) 0.67883(5) 0.60473(5) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.7078(2) 0.0072(2) 0.32841(19) 0.0564(11) Uani 1 1 d . . . . .
O2 O 0.5325(2) 0.1001(2) 0.47293(19) 0.0569(11) Uani 1 1 d . . . . .
O3 O 0.6670(2) 0.0815(2) 0.2739(2) 0.0565(11) Uani 1 1 d . . . . .
O4 O 0.4654(2) 0.1206(2) 0.3949(2) 0.0581(11) Uani 1 1 d . . . . .
O5 O 0.6319(2) -0.0313(2) 0.24730(19) 0.0563(11) Uani 1 1 d . . . . .
O6 O 0.4687(2) 0.0126(2) 0.41111(19) 0.0545(11) Uani 1 1 d . . . . .
O7 O 0.3084(3) 0.4290(3) 0.8058(3) 0.106(2) Uani 1 1 d . U . . .
O8 O 0.2592(3) 0.6510(3) 0.9461(3) 0.096(2) Uani 1 1 d . . . . .
O9 O 0.2501(3) 0.4549(3) 0.7290(3) 0.0848(17) Uani 1 1 d . U . . .
O10 O 0.2275(3) 0.6841(3) 0.8612(3) 0.0902(18) Uani 1 1 d . U . . .
O11 O 0.1953(3) 0.4106(3) 0.7968(3) 0.0880(18) Uani 1 1 d . U . . .
O12 O 0.1500(3) 0.6425(3) 0.9133(3) 0.096(2) Uani 1 1 d . U . . .
O13 O 0.51659(19) 0.1157(2) 0.01770(19) 0.0512(10) Uani 1 1 d . . . . .
O14 O 0.3105(2) 0.2083(2) 0.1112(2) 0.0557(11) Uani 1 1 d . . . . .
O15 O 0.5768(2) 0.1649(2) 0.1078(2) 0.0528(11) Uani 1 1 d . . . . .
O16 O 0.3773(2) 0.2967(2) 0.1683(2) 0.0534(11) Uani 1 1 d . . . . .
O17 O 0.5202(2) 0.0622(2) 0.09749(19) 0.0522(11) Uani 1 1 d . . . . .
O18 O 0.3480(2) 0.2084(2) 0.2097(2) 0.0549(11) Uani 1 1 d . . . . .
O19 O 0.0313(3) 0.6190(3) 0.4856(2) 0.0836(18) Uani 1 1 d . . . . .
O20 O 0.0013(3) 0.7734(3) 0.6900(3) 0.100(2) Uani 1 1 d . U . . .
O21 O 0.0762(3) 0.5458(3) 0.5338(3) 0.0944(19) Uani 1 1 d . U . . .
O22 O 0.0747(3) 0.7146(2) 0.7334(2) 0.0782(17) Uani 1 1 d . . . . .
O23 O 0.1441(3) 0.6178(3) 0.5009(3) 0.100(2) Uani 1 1 d . U . . .
O24 O 0.1142(3) 0.7963(3) 0.6910(2) 0.0882(18) Uani 1 1 d . U . . .
N1 N 0.6644(3) 0.0286(3) 0.3710(2) 0.0535(13) Uani 1 1 d . . . . .
N2 N 0.5834(3) 0.0792(2) 0.4387(2) 0.0530(13) Uani 1 1 d . . . . .
N3 N 0.6132(3) 0.0988(3) 0.3072(2) 0.0526(13) Uani 1 1 d . . . . .
N4 N 0.5152(3) 0.1128(3) 0.3587(2) 0.0535(13) Uani 1 1 d . . . . .
N5 N 0.5841(3) -0.0238(3) 0.2868(2) 0.0546(13) Uani 1 1 d . . . . .
N6 N 0.5129(3) -0.0059(3) 0.3674(2) 0.0536(13) Uani 1 1 d . . . . .
N7 N 0.2980(4) 0.4878(3) 0.8474(3) 0.087(2) Uani 1 1 d . U . . .
N8 N 0.2746(3) 0.5894(3) 0.9139(3) 0.0656(17) Uani 1 1 d . . . . .
N9 N 0.2433(3) 0.5181(3) 0.7606(3) 0.0717(18) Uani 1 1 d . . . . .
N10 N 0.2341(4) 0.6236(3) 0.8213(3) 0.074(2) Uani 1 1 d . . . . .
N11 N 0.1798(3) 0.4706(3) 0.8324(3) 0.0663(17) Uani 1 1 d . . . . .
N12 N 0.1577(3) 0.5775(3) 0.8846(4) 0.085(2) Uani 1 1 d . . . . .
N13 N 0.7949(2) 0.0127(2) 0.1400(2) 0.0472(12) Uani 1 1 d . . . . .
N14 N 0.1816(2) 0.8640(2) 0.9592(2) 0.0485(12) Uani 1 1 d . . . . .
N15 N 0.4612(2) 0.1435(2) 0.0373(2) 0.0483(12) Uani 1 1 d . . . . .
N16 N 0.3613(2) 0.1788(3) 0.0814(2) 0.0511(13) Uani 1 1 d . . . . .
N17 N 0.5276(2) 0.2046(2) 0.1289(2) 0.0486(12) Uani 1 1 d . . . . .
N18 N 0.4324(2) 0.2672(3) 0.1499(2) 0.0512(13) Uani 1 1 d . . . . .
N19 N 0.4704(2) 0.0948(2) 0.1278(2) 0.0488(12) Uani 1 1 d . . . . .
N20 N 0.3951(2) 0.1673(3) 0.1852(2) 0.0515(13) Uani 1 1 d . . . . .
N21 N 0.0758(4) 0.5879(3) 0.5900(3) 0.088(2) Uani 1 1 d . . . . .
N22 N 0.0768(3) 0.6651(3) 0.6821(3) 0.0623(15) Uani 1 1 d . . . . .
N23 N 0.0187(3) 0.6629(3) 0.5383(3) 0.0651(16) Uani 1 1 d . . . . .
N24 N 0.0054(4) 0.7329(4) 0.6334(3) 0.095(3) Uani 1 1 d . . . . .
N25 N 0.1396(3) 0.6679(3) 0.5511(3) 0.0781(19) Uani 1 1 d . U . . .
N26 N 0.1276(3) 0.7517(3) 0.6377(3) 0.0732(19) Uani 1 1 d . . . . .
N27 N 0.7266(2) 0.0449(2) 0.0433(2) 0.0460(12) Uani 1 1 d . . . . .
N28 N 0.1094(2) 0.9002(2) 0.8686(2) 0.0478(12) Uani 1 1 d . . . . .
C1 C 0.6840(3) 0.0434(3) 0.4262(3) 0.0538(16) Uani 1 1 d . . . . .
C2 C 0.6347(3) 0.0692(3) 0.4661(3) 0.0521(15) Uani 1 1 d . . . . .
C3 C 0.6418(4) 0.0791(3) 0.5310(3) 0.0604(18) Uani 1 1 d . . . . .
H3A H 0.6401 0.1258 0.5514 0.072 Uiso 1 1 calc R . . . .
H3B H 0.6073 0.0569 0.5454 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7028(5) 0.0525(7) 0.5441(4) 0.122(5) Uani 1 1 d . . . . .
H4A H 0.7137 0.0742 0.5858 0.147 Uiso 1 1 calc R . . . .
H4B H 0.6954 0.0063 0.5417 0.147 Uiso 1 1 calc R . . . .
C5 C 0.7551(5) 0.0554(6) 0.5125(4) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.7943 0.0691 0.5316 0.117 Uiso 1 1 calc R . . . .
C6 C 0.7484(3) 0.0359(3) 0.4457(3) 0.0578(17) Uani 1 1 d . . . . .
H6A H 0.7768 0.0630 0.4293 0.069 Uiso 1 1 calc R . . . .
H6B H 0.7610 -0.0098 0.4303 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5823(3) 0.1488(3) 0.3000(3) 0.0543(16) Uani 1 1 d . . . . .
C8 C 0.5263(3) 0.1588(3) 0.3328(3) 0.0540(16) Uani 1 1 d . . . . .
C9 C 0.4866(4) 0.2165(3) 0.3384(3) 0.0605(18) Uani 1 1 d . . . . .
H9A H 0.4915 0.2453 0.3788 0.073 Uiso 1 1 calc R . . . .
H9B H 0.4422 0.2027 0.3321 0.073 Uiso 1 1 calc R . . . .
C10 C 0.5037(4) 0.2535(4) 0.2943(3) 0.0651(19) Uani 1 1 d . . . . .
H10A H 0.4854 0.2311 0.2552 0.078 Uiso 1 1 calc R . . . .
H10B H 0.4855 0.2973 0.3065 0.078 Uiso 1 1 calc R . . . .
C11 C 0.5730(4) 0.2594(3) 0.2893(3) 0.0633(19) Uani 1 1 d . . . . .
H11A H 0.5915 0.2799 0.3288 0.076 Uiso 1 1 calc R . . . .
H11B H 0.5820 0.2878 0.2634 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6036(4) 0.1930(3) 0.2640(3) 0.0618(18) Uani 1 1 d . . . . .
H12A H 0.5907 0.1751 0.2222 0.074 Uiso 1 1 calc R . . . .
H12B H 0.6497 0.1976 0.2663 0.074 Uiso 1 1 calc R . . . .
C13 C 0.5484(3) -0.0739(3) 0.2839(3) 0.0537(16) Uani 1 1 d . . . . .
C14 C 0.5031(3) -0.0619(3) 0.3294(3) 0.0522(15) Uani 1 1 d . . . . .
C15 C 0.4520(4) -0.1088(3) 0.3333(3) 0.0607(18) Uani 1 1 d . . . . .
H15A H 0.4109 -0.0875 0.3340 0.073 Uiso 1 1 calc R . . . .
H15B H 0.4573 -0.1219 0.3703 0.073 Uiso 1 1 calc R . . . .
C16 C 0.4537(4) -0.1695(4) 0.2798(3) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.4310 -0.2056 0.2895 0.084 Uiso 1 1 calc R . . . .
H16B H 0.4320 -0.1600 0.2455 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5201(4) -0.1900(4) 0.2636(4) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.5196 -0.2319 0.2330 0.083 Uiso 1 1 calc R . . . .
H17B H 0.5431 -0.1958 0.2987 0.083 Uiso 1 1 calc R . . . .
C18 C 0.5537(4) -0.1382(3) 0.2400(3) 0.0595(18) Uani 1 1 d . . . . .
H18A H 0.5983 -0.1494 0.2335 0.071 Uiso 1 1 calc R . . . .
H18B H 0.5343 -0.1365 0.2019 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7516(3) 0.0290(3) 0.1833(3) 0.0508(15) Uani 1 1 d . . . . .
H19 H 0.7283 0.0672 0.1859 0.061 Uiso 1 1 calc R . . . .
C20 C 0.7391(3) -0.0053(3) 0.2233(3) 0.0558(16) Uani 1 1 d . . . . .
C21 C 0.7754(4) -0.0612(4) 0.2179(4) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.7694 -0.0869 0.2446 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8194(4) -0.0796(4) 0.1749(4) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.8430 -0.1178 0.1712 0.089 Uiso 1 1 calc R . . . .
C23 C 0.8285(3) -0.0408(4) 0.1369(3) 0.0611(18) Uani 1 1 d . . . . .
H23 H 0.8596 -0.0525 0.1078 0.073 Uiso 1 1 calc R . . . .
C24 C 0.4166(3) 0.1024(3) 0.4847(3) 0.0558(16) Uani 1 1 d . . . . .
C25 C 0.3621(4) 0.1325(4) 0.4740(3) 0.0637(19) Uani 1 1 d . . . . .
H25 H 0.3574 0.1443 0.4380 0.076 Uiso 1 1 calc R . . . .
C26 C 0.3144(4) 0.1458(3) 0.5138(3) 0.0634(18) Uani 1 1 d . . . . .
H26 H 0.2777 0.1662 0.5045 0.076 Uiso 1 1 calc R . . . .
C27 C 0.3186(4) 0.1300(3) 0.5676(3) 0.0575(17) Uani 1 1 d . . . . .
C28 C 0.3726(3) 0.1015(3) 0.5793(3) 0.0559(16) Uani 1 1 d . . . . .
H28 H 0.3772 0.0910 0.6158 0.067 Uiso 1 1 calc R . . . .
C29 C 0.4210(3) 0.0875(3) 0.5398(3) 0.0576(17) Uani 1 1 d . . . . .
H29 H 0.4577 0.0676 0.5498 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2652(4) 0.1429(3) 0.6106(3) 0.0626(19) Uani 1 1 d . . . . .
H30A H 0.2250 0.1339 0.5882 0.075 Uiso 1 1 calc R . . . .
H30B H 0.2683 0.1129 0.6360 0.075 Uiso 1 1 calc R . . . .
C31 C 0.2648(3) 0.2114(3) 0.6493(3) 0.0581(17) Uani 1 1 d . . . . .
C32 C 0.3038(4) 0.2298(4) 0.6984(4) 0.086(3) Uani 1 1 d . . . . .
C33 C 0.3018(4) 0.2937(4) 0.7350(4) 0.089(3) Uani 1 1 d . . . . .
H33 H 0.3299 0.3058 0.7679 0.107 Uiso 1 1 calc R . . . .
C34 C 0.2608(4) 0.3392(3) 0.7248(3) 0.0619(18) Uani 1 1 d . . . . .
C35 C 0.2225(5) 0.3206(4) 0.6745(4) 0.093(3) Uani 1 1 d . . . . .
C36 C 0.2242(5) 0.2561(4) 0.6373(4) 0.092(3) Uani 1 1 d . . . . .
C37 C 0.3358(4) 0.5012(4) 0.8936(4) 0.073(2) Uani 1 1 d . . . . .
C38 C 0.3226(3) 0.5643(3) 0.9319(3) 0.0557(16) Uani 1 1 d . . . . .
C39 C 0.3626(4) 0.5929(4) 0.9858(3) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.3368 0.5992 1.0213 0.082 Uiso 1 1 calc R . . . .
H39B H 0.3784 0.6359 0.9843 0.082 Uiso 1 1 calc R . . . .
C40 C 0.4177(5) 0.5503(5) 0.9910(5) 0.113(4) Uani 1 1 d . . . . .
H40A H 0.4538 0.5646 0.9718 0.136 Uiso 1 1 calc R . . . .
H40B H 0.4289 0.5582 1.0334 0.136 Uiso 1 1 calc R . . . .
C41 C 0.4105(5) 0.4840(4) 0.9676(4) 0.091(3) Uani 1 1 d . . . . .
H41A H 0.3816 0.4682 0.9932 0.110 Uiso 1 1 calc R . . . .
H41B H 0.4516 0.4640 0.9708 0.110 Uiso 1 1 calc R . . . .
C42 C 0.3870(4) 0.4583(4) 0.9053(4) 0.079(3) Uani 1 1 d . . . . .
H42A H 0.3708 0.4136 0.8992 0.095 Uiso 1 1 calc R . . . .
H42B H 0.4217 0.4573 0.8778 0.095 Uiso 1 1 calc R . . . .
C43 C 0.2498(3) 0.5601(3) 0.7311(3) 0.0589(17) Uani 1 1 d . . . . .
C44 C 0.2419(3) 0.6241(3) 0.7678(3) 0.0551(16) Uani 1 1 d . . . . .
C45 C 0.2439(4) 0.6825(3) 0.7447(3) 0.0627(18) Uani 1 1 d . . . . .
H45A H 0.2686 0.7174 0.7722 0.075 Uiso 1 1 calc R . . . .
H45B H 0.2010 0.6985 0.7414 0.075 Uiso 1 1 calc R . . . .
C46 C 0.2741(4) 0.6647(4) 0.6840(4) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.2674 0.7006 0.6654 0.093 Uiso 1 1 calc R . . . .
H46B H 0.3197 0.6605 0.6895 0.093 Uiso 1 1 calc R . . . .
C47 C 0.2499(5) 0.6052(4) 0.6443(4) 0.083(3) Uani 1 1 d . . . . .
H47A H 0.2693 0.5989 0.6054 0.099 Uiso 1 1 calc R . . . .
H47B H 0.2042 0.6092 0.6388 0.099 Uiso 1 1 calc R . . . .
C48 C 0.2626(4) 0.5454(4) 0.6671(3) 0.070(2) Uani 1 1 d . . . . .
H48A H 0.2356 0.5089 0.6452 0.084 Uiso 1 1 calc R . . . .
H48B H 0.3068 0.5323 0.6603 0.084 Uiso 1 1 calc R . . . .
C49 C 0.1240(4) 0.4755(3) 0.8563(3) 0.0603(18) Uani 1 1 d . . . . .
C50 C 0.1117(3) 0.5394(4) 0.8886(4) 0.066(2) Uani 1 1 d . . . . .
C51 C 0.0522(4) 0.5579(4) 0.9206(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 0.0619 0.5821 0.9619 0.099 Uiso 1 1 calc R . . . .
H51B H 0.0280 0.5866 0.9018 0.099 Uiso 1 1 calc R . . . .
C52 C 0.0145(6) 0.5008(5) 0.9200(6) 0.124(5) Uani 1 1 d . . . . .
H52A H 0.0237 0.4902 0.9577 0.148 Uiso 1 1 calc R . . . .
H52B H -0.0298 0.5144 0.9212 0.148 Uiso 1 1 calc R . . . .
C53 C 0.0180(5) 0.4442(5) 0.8766(7) 0.144(6) Uani 1 1 d . . . . .
H53A H -0.0107 0.4480 0.8442 0.173 Uiso 1 1 calc R . . . .
H53B H 0.0008 0.4096 0.8926 0.173 Uiso 1 1 calc R . . . .
C54 C 0.0786(4) 0.4207(4) 0.8495(4) 0.077(2) Uani 1 1 d . . . . .
H54A H 0.0717 0.3991 0.8070 0.093 Uiso 1 1 calc R . . . .
H54B H 0.0962 0.3885 0.8685 0.093 Uiso 1 1 calc R . . . .
C55 C 0.1941(3) 0.8014(3) 0.9325(3) 0.0516(15) Uani 1 1 d . . . . .
H55 H 0.2032 0.7910 0.8917 0.062 Uiso 1 1 calc R . . . .
C56 C 0.1950(3) 0.7516(3) 0.9586(3) 0.0552(16) Uani 1 1 d . . . . .
C57 C 0.1818(4) 0.7685(4) 1.0179(3) 0.0656(19) Uani 1 1 d . . . . .
H57 H 0.1817 0.7362 1.0387 0.079 Uiso 1 1 calc R . . . .
C58 C 0.1688(4) 0.8307(4) 1.0471(3) 0.069(2) Uani 1 1 d . . . . .
H58 H 0.1601 0.8416 1.0879 0.083 Uiso 1 1 calc R . . . .
C59 C 0.1684(3) 0.8777(3) 1.0174(3) 0.0577(17) Uani 1 1 d . . . . .
H59 H 0.1587 0.9209 1.0380 0.069 Uiso 1 1 calc R . . . .
C60 C 0.5397(3) 0.2669(3) 0.1443(3) 0.0481(14) Uani 1 1 d . . . . .
C61 C 0.4831(3) 0.3037(3) 0.1616(3) 0.0486(14) Uani 1 1 d . . . . .
C62 C 0.4848(3) 0.3753(3) 0.1893(3) 0.0562(17) Uani 1 1 d . . . . .
H62A H 0.4833 0.3840 0.2327 0.067 Uiso 1 1 calc R . . . .
H62B H 0.4479 0.3955 0.1757 0.067 Uiso 1 1 calc R . . . .
C63 C 0.5440(4) 0.4040(3) 0.1725(4) 0.068(2) Uani 1 1 d . . . . .
H63A H 0.5403 0.4044 0.1306 0.082 Uiso 1 1 calc R . . . .
H63B H 0.5481 0.4495 0.1965 0.082 Uiso 1 1 calc R . . . .
C64 C 0.6013(3) 0.3690(3) 0.1809(4) 0.0623(19) Uani 1 1 d . . . . .
H64A H 0.6062 0.3707 0.2232 0.075 Uiso 1 1 calc R . . . .
H64B H 0.6378 0.3916 0.1700 0.075 Uiso 1 1 calc R . . . .
C65 C 0.6017(3) 0.2978(3) 0.1446(3) 0.0554(16) Uani 1 1 d . . . . .
H65A H 0.6134 0.2954 0.1036 0.067 Uiso 1 1 calc R . . . .
H65B H 0.6335 0.2740 0.1615 0.067 Uiso 1 1 calc R . . . .
C66 C 0.4156(3) 0.1366(3) -0.0021(3) 0.0481(14) Uani 1 1 d . . . . .
C67 C 0.3578(3) 0.1618(3) 0.0244(3) 0.0497(15) Uani 1 1 d . . . . .
C68 C 0.3005(3) 0.1684(3) -0.0116(3) 0.0578(17) Uani 1 1 d . . . . .
H68A H 0.2836 0.2126 0.0025 0.069 Uiso 1 1 calc R . . . .
H68B H 0.2678 0.1373 -0.0070 0.069 Uiso 1 1 calc R . . . .
C69 C 0.3174(4) 0.1550(4) -0.0767(4) 0.074(2) Uani 1 1 d . . . . .
H69A H 0.2783 0.1490 -0.1009 0.089 Uiso 1 1 calc R . . . .
H69B H 0.3397 0.1932 -0.0827 0.089 Uiso 1 1 calc R . . . .
C70 C 0.3570(4) 0.0972(4) -0.0976(3) 0.067(2) Uani 1 1 d . . . . .
H70A H 0.3627 0.0889 -0.1406 0.080 Uiso 1 1 calc R . . . .
H70B H 0.3354 0.0590 -0.0906 0.080 Uiso 1 1 calc R . . . .
C71 C 0.4217(3) 0.1057(3) -0.0660(3) 0.0558(16) Uani 1 1 d . . . . .
H71A H 0.4416 0.0630 -0.0718 0.067 Uiso 1 1 calc R . . . .
H71B H 0.4490 0.1329 -0.0835 0.067 Uiso 1 1 calc R . . . .
C72 C 0.4482(3) 0.0718(3) 0.1690(3) 0.0493(15) Uani 1 1 d . . . . .
C73 C 0.3989(3) 0.1132(3) 0.2012(3) 0.0497(15) Uani 1 1 d . . . . .
C74 C 0.3584(3) 0.0941(3) 0.2439(3) 0.0570(17) Uani 1 1 d . . . . .
H74A H 0.3161 0.0833 0.2262 0.068 Uiso 1 1 calc R . . . .
H74B H 0.3546 0.1310 0.2794 0.068 Uiso 1 1 calc R . . . .
C75 C 0.3840(5) 0.0371(5) 0.2618(5) 0.105(4) Uani 1 1 d . . . . .
H75A H 0.4140 0.0532 0.2952 0.126 Uiso 1 1 calc R . . . .
H75B H 0.3491 0.0157 0.2766 0.126 Uiso 1 1 calc R . . . .
C76 C 0.4152(5) -0.0113(4) 0.2164(4) 0.086(3) Uani 1 1 d . . . . .
H76A H 0.3829 -0.0338 0.1872 0.103 Uiso 1 1 calc R . . . .
H76B H 0.4331 -0.0438 0.2349 0.103 Uiso 1 1 calc R . . . .
C77 C 0.4663(3) 0.0109(3) 0.1834(3) 0.0578(17) Uani 1 1 d . . . . .
H77A H 0.5053 0.0181 0.2077 0.069 Uiso 1 1 calc R . . . .
H77B H 0.4742 -0.0230 0.1466 0.069 Uiso 1 1 calc R . . . .
C78 C 0.6741(3) 0.0740(3) 0.0660(3) 0.0479(14) Uani 1 1 d . . . . .
H78 H 0.6767 0.1037 0.1039 0.057 Uiso 1 1 calc R . . . .
C79 C 0.6158(3) 0.0636(3) 0.0373(3) 0.0477(14) Uani 1 1 d . . . . .
C80 C 0.6136(3) 0.0191(3) -0.0180(3) 0.0547(16) Uani 1 1 d . . . . .
H80 H 0.5750 0.0097 -0.0393 0.066 Uiso 1 1 calc R . . . .
C81 C 0.6674(3) -0.0112(3) -0.0419(3) 0.0546(16) Uani 1 1 d . . . . .
H81 H 0.6660 -0.0414 -0.0796 0.066 Uiso 1 1 calc R . . . .
C82 C 0.7237(3) 0.0029(3) -0.0103(3) 0.0495(15) Uani 1 1 d . . . . .
H82 H 0.7609 -0.0177 -0.0271 0.059 Uiso 1 1 calc R . . . .
C83 C 0.2667(3) 0.2872(3) 0.1979(3) 0.0536(16) Uani 1 1 d . . . . .
C84 C 0.2149(3) 0.2561(4) 0.2108(4) 0.066(2) Uani 1 1 d . . . . .
H84 H 0.2172 0.2107 0.2060 0.079 Uiso 1 1 calc R . . . .
C85 C 0.1592(4) 0.2865(4) 0.2303(4) 0.069(2) Uani 1 1 d . . . . .
H85 H 0.1251 0.2622 0.2390 0.083 Uiso 1 1 calc R . . . .
C86 C 0.1536(3) 0.3518(3) 0.2370(3) 0.0619(19) Uani 1 1 d . . . . .
C87 C 0.2057(4) 0.3858(4) 0.2281(4) 0.086(3) Uani 1 1 d . . . . .
H87 H 0.2038 0.4315 0.2350 0.103 Uiso 1 1 calc R . . . .
C88 C 0.2617(4) 0.3535(4) 0.2088(4) 0.081(3) Uani 1 1 d . . . . .
H88 H 0.2971 0.3780 0.2031 0.098 Uiso 1 1 calc R . . . .
C89 C 0.0926(3) 0.3859(4) 0.2552(3) 0.065(2) Uani 1 1 d . . . . .
H89A H 0.0602 0.3531 0.2559 0.078 Uiso 1 1 calc R . . . .
H89B H 0.0796 0.4079 0.2248 0.078 Uiso 1 1 calc R . . . .
C90 C 0.0948(3) 0.4357(3) 0.3149(3) 0.0590(19) Uani 1 1 d . . . . .
C91 C 0.0793(4) 0.4167(3) 0.3643(3) 0.065(2) Uani 1 1 d . . . . .
H91 H 0.0695 0.3726 0.3611 0.078 Uiso 1 1 calc R . . . .
C92 C 0.0780(3) 0.4618(3) 0.4187(3) 0.0635(19) Uani 1 1 d . . . . .
H92 H 0.0670 0.4479 0.4523 0.076 Uiso 1 1 calc R . . . .
C93 C 0.0923(3) 0.5269(3) 0.4256(3) 0.0588(18) Uani 1 1 d . . . . .
C94 C 0.1083(4) 0.5449(4) 0.3754(3) 0.068(2) Uani 1 1 d . . . . .
H94 H 0.1183 0.5890 0.3787 0.081 Uiso 1 1 calc R . . . .
C95 C 0.1103(4) 0.5003(4) 0.3201(3) 0.069(2) Uani 1 1 d . . . . .
H95 H 0.1221 0.5137 0.2864 0.082 Uiso 1 1 calc R . . . .
C96 C 0.0789(4) 0.5602(3) 0.6320(3) 0.0616(19) Uani 1 1 d . . . . .
C97 C 0.0759(3) 0.6069(3) 0.6884(3) 0.0537(16) Uani 1 1 d . . . . .
C98 C 0.0735(3) 0.5881(3) 0.7439(3) 0.0579(17) Uani 1 1 d . . . . .
H98A H 0.0431 0.6157 0.7703 0.070 Uiso 1 1 calc R . . . .
H98B H 0.1151 0.5951 0.7638 0.070 Uiso 1 1 calc R . . . .
C99 C 0.0538(3) 0.5164(4) 0.7326(4) 0.0658(19) Uani 1 1 d . . . . .
H99A H 0.0600 0.5027 0.7693 0.079 Uiso 1 1 calc R . . . .
H99B H 0.0088 0.5114 0.7214 0.079 Uiso 1 1 calc R . . . .
C100 C 0.0924(4) 0.4733(3) 0.6833(4) 0.071(2) Uani 1 1 d . . . . .
H10C H 0.1375 0.4797 0.6939 0.085 Uiso 1 1 calc R . . . .
H10D H 0.0817 0.4273 0.6792 0.085 Uiso 1 1 calc R . . . .
C101 C 0.0798(4) 0.4892(3) 0.6247(4) 0.072(2) Uani 1 1 d . . . . .
H10E H 0.1127 0.4696 0.5966 0.087 Uiso 1 1 calc R . . . .
H10F H 0.0390 0.4701 0.6079 0.087 Uiso 1 1 calc R . . . .
C102 C -0.0338(4) 0.6911(3) 0.5423(3) 0.0623(19) Uani 1 1 d . . . . .
C103 C -0.0420(4) 0.7358(4) 0.5983(3) 0.070(2) Uani 1 1 d . . . . .
C104 C -0.0997(4) 0.7745(4) 0.6157(4) 0.084(3) Uani 1 1 d . . . . .
H10G H -0.1210 0.7598 0.6468 0.100 Uiso 1 1 calc R . . . .
H10H H -0.0882 0.8207 0.6319 0.100 Uiso 1 1 calc R . . . .
C105 C -0.1424(5) 0.7672(6) 0.5646(5) 0.118(4) Uani 1 1 d D U . . .
H10I H -0.1853 0.7728 0.5800 0.142 Uiso 1 1 calc R . . . .
H10J H -0.1339 0.8042 0.5480 0.142 Uiso 1 1 calc R . . . .
C106 C -0.1433(5) 0.7124(6) 0.5182(5) 0.117(4) Uani 1 1 d D U . . .
H10K H -0.1652 0.7235 0.4848 0.141 Uiso 1 1 calc R . . . .
H10L H -0.1699 0.6800 0.5297 0.141 Uiso 1 1 calc R . . . .
C107 C -0.0837(4) 0.6792(4) 0.4950(4) 0.076(2) Uani 1 1 d . U . . .
H10M H -0.0917 0.6321 0.4799 0.091 Uiso 1 1 calc R . . . .
H10N H -0.0693 0.6955 0.4618 0.091 Uiso 1 1 calc R . . . .
C108 C 0.1850(4) 0.7122(3) 0.5579(3) 0.065(2) Uani 1 1 d . . . . .
C109 C 0.1772(4) 0.7615(3) 0.6116(3) 0.0592(18) Uani 1 1 d . . . . .
C110 C 0.2232(4) 0.8152(3) 0.6321(3) 0.069(2) Uani 1 1 d . . . . .
H11C H 0.2332 0.8208 0.6744 0.082 Uiso 1 1 calc R . . . .
H11D H 0.2046 0.8559 0.6277 0.082 Uiso 1 1 calc R . . . .
C111 C 0.2817(4) 0.8021(4) 0.5980(3) 0.076(2) Uani 1 1 d . . . . .
H11E H 0.3067 0.7701 0.6119 0.092 Uiso 1 1 calc R . . . .
H11F H 0.3067 0.8426 0.6057 0.092 Uiso 1 1 calc R . . . .
C112 C 0.2700(4) 0.7768(4) 0.5325(4) 0.077(2) Uani 1 1 d . . . . .
H11G H 0.3104 0.7730 0.5120 0.093 Uiso 1 1 calc R . . . .
H11H H 0.2438 0.8079 0.5185 0.093 Uiso 1 1 calc R . . . .
C113 C 0.2372(4) 0.7111(4) 0.5172(4) 0.071(2) Uani 1 1 d . . . . .
H11I H 0.2208 0.7005 0.4760 0.085 Uiso 1 1 calc R . . . .
H11J H 0.2674 0.6773 0.5204 0.085 Uiso 1 1 calc R . . . .
C114 C 0.1096(3) 0.8532(3) 0.8174(3) 0.0527(16) Uani 1 1 d . . . . .
H114 H 0.1483 0.8335 0.8043 0.063 Uiso 1 1 calc R . . . .
C115 C 0.0561(3) 0.8322(3) 0.7827(3) 0.0558(16) Uani 1 1 d . . . . .
C116 C 0.0004(3) 0.8629(3) 0.8028(3) 0.0616(18) Uani 1 1 d . . . . .
H116 H -0.0373 0.8505 0.7805 0.074 Uiso 1 1 calc R . . . .
C117 C -0.0003(3) 0.9118(4) 0.8557(3) 0.066(2) Uani 1 1 d . . . . .
H117 H -0.0382 0.9328 0.8695 0.079 Uiso 1 1 calc R . . . .
C118 C 0.0552(3) 0.9291(3) 0.8878(3) 0.0577(17) Uani 1 1 d . . . . .
H118 H 0.0549 0.9619 0.9239 0.069 Uiso 1 1 calc R . . . .
B1 B 0.6847(4) 0.0145(4) 0.2698(3) 0.0540(18) Uani 1 1 d . . . . .
B2 B 0.4714(4) 0.0835(4) 0.4395(3) 0.0542(18) Uani 1 1 d . . . . .
B3 B 0.2532(4) 0.4096(4) 0.7662(4) 0.062(2) Uani 1 1 d . . . . .
B4 B 0.2081(4) 0.6796(4) 0.9204(4) 0.0577(19) Uani 1 1 d . . . . .
B1A B 0.5552(3) 0.1026(4) 0.0670(3) 0.0478(16) Uani 1 1 d . . . . .
B2A B 0.3276(4) 0.2500(4) 0.1714(4) 0.0545(18) Uani 1 1 d . . . . .
B3A B 0.0865(4) 0.5787(4) 0.4874(4) 0.059(2) Uani 1 1 d . . . . .
B4A B 0.0628(4) 0.7783(4) 0.7217(4) 0.062(2) Uani 1 1 d . . . . .
F207 F 0.1499(4) -0.0030(4) 0.1305(3) 0.179(4) Uani 1 1 d . . . . .
F203 F 0.2121(4) 0.0132(4) 0.2104(4) 0.166(3) Uani 1 1 d . . . . .
O204 O 0.0731(5) 0.2654(4) 0.0366(4) 0.055(2) Uani 0.5 1 d . . P . .
N4S N 0.1229(3) 0.0441(4) 0.0006(3) 0.089(2) Uani 1 1 d . . . . .
F201 F 0.1491(3) 0.0900(3) 0.1979(3) 0.130(2) Uani 1 1 d . . . . .
N1S N 0.4149(7) 0.2877(6) 0.8791(5) 0.063(3) Uani 0.5 1 d . . P . .
N3S N 0.2910(7) -0.1011(8) 0.2927(6) 0.081(4) Uani 0.5 1 d . . P . .
C3S C 0.4000(5) -0.1741(4) 0.0799(4) 0.084(3) Uani 1 1 d . . . . .
C4S C 0.3594(5) -0.2006(5) 0.0288(4) 0.103(3) Uani 1 1 d . . . . .
H4SA H 0.3849 -0.2187 -0.0057 0.154 Uiso 1 1 calc GR . . . .
H4SB H 0.3331 -0.1662 0.0213 0.154 Uiso 1 1 calc GR . . . .
H4SC H 0.3327 -0.2347 0.0363 0.154 Uiso 1 1 calc GR . . . .
C7S C 0.1334(4) 0.0920(4) 0.0350(4) 0.076(2) Uani 1 1 d . . . . .
C8S C 0.1479(5) 0.1524(4) 0.0813(5) 0.099(3) Uani 1 1 d . . . . .
H8SA H 0.1339 0.1896 0.0678 0.149 Uiso 1 1 calc GR . . . .
H8SB H 0.1931 0.1557 0.0892 0.149 Uiso 1 1 calc GR . . . .
H8SC H 0.1262 0.1517 0.1174 0.149 Uiso 1 1 calc GR . . . .
C1S C 0.4628(8) 0.2975(6) 0.8798(5) 0.047(3) Uani 0.5 1 d . . P . .
C212 C 0.0011(7) 0.2822(6) 0.1173(6) 0.055(3) Uani 0.5 1 d . . P . .
H21A H 0.0244 0.2526 0.1349 0.082 Uiso 0.5 1 calc GR . P . .
H21B H -0.0432 0.2814 0.1271 0.082 Uiso 0.5 1 calc GR . P . .
H21C H 0.0179 0.3262 0.1326 0.082 Uiso 0.5 1 calc GR . P . .
F202 F 0.2310(3) 0.0614(4) 0.1396(3) 0.148(3) Uani 1 1 d . . . . .
C5S C 0.2778(6) -0.1133(7) 0.2471(7) 0.057(3) Uani 0.5 1 d . . P . .
C6S C 0.2619(8) -0.1306(7) 0.1848(6) 0.065(4) Uani 0.5 1 d . . P . .
H6SA H 0.2976 -0.1519 0.1624 0.098 Uiso 0.5 1 calc GR . P . .
H6SB H 0.2516 -0.0915 0.1727 0.098 Uiso 0.5 1 calc GR . P . .
H6SC H 0.2258 -0.1602 0.1771 0.098 Uiso 0.5 1 calc GR . P . .
N2S N 0.4328(4) -0.1542(4) 0.1194(4) 0.104(3) Uani 1 1 d . . . . .
C2S C 0.5265(8) 0.3108(6) 0.8781(6) 0.065(4) Uani 0.5 1 d . . P . .
H2SA H 0.5463 0.2756 0.8489 0.098 Uiso 0.5 1 calc GR . P . .
H2SB H 0.5458 0.3146 0.9171 0.098 Uiso 0.5 1 calc GR . P . .
H2SC H 0.5323 0.3515 0.8673 0.098 Uiso 0.5 1 calc GR . P . .
C218 C -0.0168(6) 0.1945(7) 0.0315(8) 0.069(4) Uani 0.5 1 d . . P . .
H21D H -0.0097 0.1802 -0.0110 0.104 Uiso 0.5 1 calc GR . P . .
H21E H -0.0617 0.1928 0.0387 0.104 Uiso 0.5 1 calc GR . P . .
H21F H 0.0054 0.1659 0.0512 0.104 Uiso 0.5 1 calc GR . P . .
C219 C 0.0070(7) 0.2627(6) 0.0555(6) 0.059(4) Uani 0.5 1 d . . P . .
H219 H -0.0188 0.2919 0.0379 0.071 Uiso 0.5 1 calc R . P . .
C221 C 0.1056(9) 0.3336(9) 0.0550(9) 0.084(5) Uani 0.5 1 d . . P . .
H221 H 0.0861 0.3618 0.0910 0.101 Uiso 0.5 1 calc R . P . .
C224 C 0.1757(8) 0.3304(10) 0.0641(9) 0.095(6) Uani 0.5 1 d . . P . .
H22A H 0.1846 0.3083 0.0948 0.142 Uiso 0.5 1 calc GR . P . .
H22B H 0.1932 0.3744 0.0762 0.142 Uiso 0.5 1 calc GR . P . .
H22C H 0.1945 0.3065 0.0271 0.142 Uiso 0.5 1 calc GR . P . .
C225 C 0.0860(9) 0.3566(10) -0.0025(10) 0.102(7) Uani 0.5 1 d . . P . .
H22D H 0.0528 0.3888 0.0075 0.153 Uiso 0.5 1 calc GR . P . .
H22E H 0.0708 0.3193 -0.0336 0.153 Uiso 0.5 1 calc GR . P . .
H22F H 0.1225 0.3758 -0.0163 0.153 Uiso 0.5 1 calc GR . P . .
B5 B 0.1858(6) 0.0401(7) 0.1687(6) 0.099(4) Uani 1 1 d . . . . .
F7 F 0.3419(3) 0.7374(3) 0.1843(3) 0.080 Uiso 0.5 1 d D . P A 1
F8 F 0.2730(4) 0.7110(4) 0.1109(3) 0.080 Uiso 0.5 1 d D . P A 1
B6 B 0.3039(3) 0.6894(3) 0.1528(3) 0.080 Uiso 1 1 d D . . . .
F5 F 0.3407(3) 0.6397(3) 0.1244(3) 0.080 Uiso 0.5 1 d D . P A 1
F6 F 0.2683(4) 0.6676(4) 0.1909(4) 0.080 Uiso 0.5 1 d D . P A 1
C10S C 0.2346(9) 0.0697(9) 0.3494(7) 0.086(5) Uani 0.5 1 d D . P . .
H10O H 0.2201 0.1034 0.3313 0.129 Uiso 0.5 1 calc GR . P . .
H10P H 0.2363 0.0282 0.3192 0.129 Uiso 0.5 1 calc GR . P . .
H10Q H 0.2764 0.0811 0.3670 0.129 Uiso 0.5 1 calc GR . P . .
C9S C 0.1929(10) 0.0643(11) 0.3935(10) 0.106(8) Uani 0.5 1 d D . P . .
N5S N 0.1611(10) 0.0693(13) 0.4298(12) 0.163(12) Uani 0.5 1 d D . P . .
C12S C 0.2450(8) 0.3084(9) 0.8865(8) 0.088(6) Uani 0.5 1 d D . P . .
H12C H 0.2876 0.2922 0.8783 0.132 Uiso 0.5 1 calc GR . P . .
H12D H 0.2256 0.3148 0.8504 0.132 Uiso 0.5 1 calc GR . P . .
H12E H 0.2202 0.2769 0.9003 0.132 Uiso 0.5 1 calc GR . P . .
C11S C 0.2473(11) 0.3684(11) 0.9309(10) 0.106(7) Uani 0.5 1 d D U P . .
N6S N 0.2393(13) 0.4221(12) 0.9616(11) 0.170(10) Uani 0.5 1 d D U P . .
C25S C 0.2327(10) 0.4567(10) 0.5033(8) 0.039(5) Uiso 0.25 1 d D . P . .
H25A H 0.2259 0.4144 0.5108 0.059 Uiso 0.25 1 calc R . P . .
H25B H 0.2652 0.4806 0.5306 0.059 Uiso 0.25 1 calc R . P . .
H25C H 0.1937 0.4811 0.5093 0.059 Uiso 0.25 1 calc R . P . .
C24S C 0.2530(14) 0.4476(12) 0.4418(10) 0.073(8) Uiso 0.25 1 d D . P . .
H24S H 0.2146 0.4289 0.4182 0.087 Uiso 0.25 1 calc R . P . .
C23S C 0.3057(14) 0.2731(12) 0.3694(13) 0.062(7) Uiso 0.25 1 d D . P . .
H23A H 0.3053 0.2453 0.3289 0.092 Uiso 0.25 1 calc R . P . .
H23B H 0.3449 0.2672 0.3895 0.092 Uiso 0.25 1 calc R . P . .
H23C H 0.2703 0.2614 0.3905 0.092 Uiso 0.25 1 calc R . P . .
O0AA O 0.2991(13) 0.3982(13) 0.4205(11) 0.124(11) Uiso 0.25 1 d D . P . .
C22S C 0.3621(12) 0.3536(14) 0.3455(13) 0.062(7) Uiso 0.25 1 d D . P . .
H22G H 0.3700 0.3194 0.3095 0.094 Uiso 0.25 1 calc R . P . .
H22H H 0.3629 0.3958 0.3367 0.094 Uiso 0.25 1 calc R . P . .
H22I H 0.3946 0.3528 0.3753 0.094 Uiso 0.25 1 calc R . P . .
C21S C 0.3002(14) 0.3428(12) 0.3683(13) 0.083(10) Uiso 0.25 1 d D . P . .
H21S H 0.2665 0.3472 0.3395 0.099 Uiso 0.25 1 calc R . P . .
C26S C 0.2653(17) 0.5031(15) 0.4219(13) 0.082(10) Uiso 0.25 1 d D . P . .
H26A H 0.2335 0.5358 0.4368 0.123 Uiso 0.25 1 calc R . P . .
H26B H 0.3068 0.5207 0.4365 0.123 Uiso 0.25 1 calc R . P . .
H26C H 0.2643 0.4912 0.3787 0.123 Uiso 0.25 1 calc R . P . .
C19S C 0.553(3) 0.272(3) 0.499(3) 0.171(6) Uiso 0.25 1 d . . P . .
H19A H 0.5898 0.2873 0.5245 0.257 Uiso 0.25 1 calc GR . P . .
H19B H 0.5429 0.3022 0.4761 0.257 Uiso 0.25 1 calc GR . P . .
H19C H 0.5620 0.2292 0.4723 0.257 Uiso 0.25 1 calc GR . P . .
S1S S 0.4975(10) 0.2652(10) 0.5371(10) 0.171(6) Uiso 0.25 1 d D . P . .
C20S C 0.439(2) 0.330(2) 0.551(3) 0.171(6) Uiso 0.25 1 d D . P . .
H20A H 0.4053 0.3186 0.5746 0.257 Uiso 0.25 1 calc GR . P . .
H20B H 0.4220 0.3344 0.5139 0.257 Uiso 0.25 1 calc GR . P . .
H20C H 0.4590 0.3705 0.5735 0.257 Uiso 0.25 1 calc GR . P . .
O3S O 0.504(2) 0.251(2) 0.590(2) 0.171(6) Uiso 0.25 1 d . . P . .
F8A F 0.2434(5) 0.7074(5) 0.1542(4) 0.080 Uiso 0.5 1 d . . P A 2
F5A F 0.2884(5) 0.6303(5) 0.1323(4) 0.080 Uiso 0.5 1 d . . P A 2
F6A F 0.3039(5) 0.7140(5) 0.2037(4) 0.080 Uiso 0.5 1 d . . P A 2
F7A F 0.3207(5) 0.7144(5) 0.1128(4) 0.080 Uiso 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N13 2.009(5) . ?
Pd1 N14 1.998(6) 2_666 ?
Pd1 N27 2.020(5) . ?
Pd1 N28 2.023(5) 2_666 ?
Fe1 N1 1.944(6) . ?
Fe1 N2 1.914(5) . ?
Fe1 N3 1.902(6) . ?
Fe1 N4 1.919(6) . ?
Fe1 N5 1.911(5) . ?
Fe1 N6 1.896(5) . ?
Fe2 N7 1.907(7) . ?
Fe2 N8 1.910(6) . ?
Fe2 N9 1.901(6) . ?
Fe2 N10 1.899(6) . ?
Fe2 N11 1.879(6) . ?
Fe2 N12 1.895(7) . ?
Fe3 N15 1.918(5) . ?
Fe3 N16 1.928(5) . ?
Fe3 N17 1.921(5) . ?
Fe3 N18 1.908(5) . ?
Fe3 N19 1.911(6) . ?
Fe3 N20 1.915(6) . ?
Fe4 N21 1.887(6) . ?
Fe4 N22 1.920(6) . ?
Fe4 N23 1.904(6) . ?
Fe4 N24 1.904(7) . ?
Fe4 N25 1.870(7) . ?
Fe4 N26 1.905(6) . ?
O1 N1 1.370(7) . ?
O1 B1 1.502(9) . ?
O2 N2 1.372(7) . ?
O2 B2 1.502(9) . ?
O3 N3 1.401(7) . ?
O3 B1 1.467(9) . ?
O4 N4 1.360(7) . ?
O4 B2 1.481(9) . ?
O5 N5 1.374(7) . ?
O5 B1 1.487(9) . ?
O6 N6 1.392(7) . ?
O6 B2 1.488(8) . ?
O7 N7 1.396(8) . ?
O7 B3 1.477(10) . ?
O8 N8 1.381(7) . ?
O8 B4 1.455(10) . ?
O9 N9 1.371(7) . ?
O9 B3 1.469(11) . ?
O10 N10 1.393(7) . ?
O10 B4 1.490(10) . ?
O11 N11 1.381(7) . ?
O11 B3 1.443(11) . ?
O12 N12 1.389(8) . ?
O12 B4 1.453(10) . ?
O13 N15 1.361(6) . ?
O13 B1A 1.498(9) . ?
O14 N16 1.367(6) . ?
O14 B2A 1.498(9) . ?
O15 N17 1.371(6) . ?
O15 B1A 1.488(8) . ?
O16 N18 1.361(6) . ?
O16 B2A 1.474(9) . ?
O17 N19 1.380(6) . ?
O17 B1A 1.474(9) . ?
O18 N20 1.371(6) . ?
O18 B2A 1.487(10) . ?
O19 N23 1.375(7) . ?
O19 B3A 1.471(10) . ?
O20 N24 1.387(8) . ?
O20 B4A 1.488(10) . ?
O21 N21 1.389(8) . ?
O21 B3A 1.470(11) . ?
O22 N22 1.381(7) . ?
O22 B4A 1.484(10) . ?
O23 N25 1.375(8) . ?
O23 B3A 1.467(9) . ?
O24 N26 1.396(7) . ?
O24 B4A 1.435(11) . ?
N1 C1 1.311(8) . ?
N2 C2 1.309(9) . ?
N3 C7 1.309(9) . ?
N4 C8 1.313(8) . ?
N5 C13 1.302(8) . ?
N6 C14 1.307(8) . ?
N7 C37 1.309(10) . ?
N8 C38 1.277(9) . ?
N9 C43 1.284(9) . ?
N10 C44 1.277(9) . ?
N11 C49 1.321(9) . ?
N12 C50 1.295(9) . ?
N13 C19 1.368(8) . ?
N13 C23 1.343(9) . ?
N14 Pd1 1.998(6) 2_666 ?
N14 C55 1.352(8) . ?
N14 C59 1.358(8) . ?
N15 C66 1.314(8) . ?
N16 C67 1.294(8) . ?
N17 C60 1.310(8) . ?
N18 C61 1.314(8) . ?
N19 C72 1.296(8) . ?
N20 C73 1.313(8) . ?
N21 C96 1.284(10) . ?
N22 C97 1.296(9) . ?
N23 C102 1.271(9) . ?
N24 C103 1.307(9) . ?
N25 C108 1.331(9) . ?
N26 C109 1.280(9) . ?
N27 C78 1.337(8) . ?
N27 C82 1.342(7) . ?
N28 Pd1 2.023(5) 2_666 ?
N28 C114 1.350(7) . ?
N28 C118 1.343(8) . ?
C1 C2 1.438(10) . ?
C1 C6 1.465(10) . ?
C2 C3 1.491(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.484(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.365(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.519(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.423(10) . ?
C7 C12 1.504(9) . ?
C8 C9 1.482(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.495(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.430(9) . ?
C13 C18 1.492(9) . ?
C14 C15 1.501(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.553(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.514(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.547(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(9) . ?
C20 C21 1.410(10) . ?
C20 B1 1.593(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(10) . ?
C24 C29 1.417(10) . ?
C24 B2 1.579(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(10) . ?
C27 C28 1.367(10) . ?
C27 C30 1.519(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(9) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(9) . ?
C31 C32 1.380(11) . ?
C31 C36 1.376(11) . ?
C32 C33 1.412(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(11) . ?
C34 C35 1.391(11) . ?
C34 B3 1.575(10) . ?
C35 C36 1.428(11) . ?
C37 C38 1.444(9) . ?
C37 C42 1.503(10) . ?
C38 C39 1.504(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.517(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.387(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.426(9) . ?
C43 C48 1.484(10) . ?
C44 C45 1.493(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.453(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.539(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.408(10) . ?
C49 C54 1.493(10) . ?
C50 C51 1.493(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.458(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.367(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.486(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.367(10) . ?
C56 C57 1.380(10) . ?
C56 B4 1.595(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.360(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.453(9) . ?
C60 C65 1.480(8) . ?
C61 C62 1.499(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.509(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.477(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.538(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.437(9) . ?
C66 C71 1.481(9) . ?
C67 C68 1.506(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.483(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.545(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.469(9) . ?
C72 C77 1.484(9) . ?
C73 C74 1.476(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.498(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.453(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.499(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78 0.9500 . ?
C78 C79 1.394(9) . ?
C79 C80 1.393(8) . ?
C79 B1A 1.612(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.391(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.370(10) . ?
C83 C88 1.381(10) . ?
C83 B2A 1.580(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(10) . ?
C86 C87 1.379(11) . ?
C86 C89 1.510(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.408(10) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.522(8) . ?
C90 C91 1.375(11) . ?
C90 C95 1.395(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.384(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(9) . ?
C93 C94 1.387(11) . ?
C93 B3A 1.585(10) . ?
C94 H94 0.9500 . ?
C94 C95 1.397(10) . ?
C95 H95 0.9500 . ?
C96 C97 1.436(9) . ?
C96 C101 1.487(9) . ?
C97 C98 1.468(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.543(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.535(11) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C101 1.526(11) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.423(9) . ?
C102 C107 1.498(10) . ?
C103 C104 1.492(11) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.468(12) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.375(11) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 C107 1.502(12) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 C109 1.428(9) . ?
C108 C113 1.483(11) . ?
C109 C110 1.484(9) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C111 1.487(11) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 C112 1.507(10) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 C113 1.523(10) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 H114 0.9500 . ?
C114 C115 1.393(9) . ?
C115 C116 1.391(10) . ?
C115 B4A 1.595(10) . ?
C116 H116 0.9500 . ?
C116 C117 1.398(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.389(9) . ?
C118 H118 0.9500 . ?
F207 B5 1.332(13) . ?
F203 B5 1.376(15) . ?
O204 C219 1.494(17) . ?
O204 C221 1.565(19) . ?
N4S C7S 1.143(10) . ?
F201 B5 1.367(12) . ?
N1S C1S 1.043(18) . ?
N3S C5S 1.068(18) . ?
C3S C4S 1.453(13) . ?
C3S N2S 1.140(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C7S C8S 1.481(11) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C1S C2S 1.39(2) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C212 C219 1.410(18) . ?
F202 B5 1.340(16) . ?
C5S C6S 1.445(19) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C218 C219 1.503(18) . ?
C219 H219 1.0000 . ?
C221 H221 1.0000 . ?
C221 C224 1.51(2) . ?
C221 C225 1.61(3) . ?
C224 H22A 0.9800 . ?
C224 H22B 0.9800 . ?
C224 H22C 0.9800 . ?
C225 H22D 0.9800 . ?
C225 H22E 0.9800 . ?
C225 H22F 0.9800 . ?
F7 B6 1.353(4) . ?
F8 B6 1.355(4) . ?
B6 F5 1.362(4) . ?
B6 F6 1.361(4) . ?
B6 F8A 1.349(12) . ?
B6 F5A 1.271(11) . ?
B6 F6A 1.174(11) . ?
B6 F7A 1.257(11) . ?
C10S H10O 0.9800 . ?
C10S H10P 0.9800 . ?
C10S H10Q 0.9800 . ?
C10S C9S 1.409(17) . ?
C9S N5S 1.086(17) . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S C11S 1.424(17) . ?
C11S N6S 1.201(17) . ?
C25S H25A 0.9800 . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?
C25S C24S 1.484(17) . ?
C24S H24S 1.0000 . ?
C24S O0AA 1.445(18) . ?
C24S C26S 1.415(18) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C23S C21S 1.507(18) . ?
O0AA C21S 1.466(18) . ?
C22S H22G 0.9800 . ?
C22S H22H 0.9800 . ?
C22S H22I 0.9800 . ?
C22S C21S 1.477(19) . ?
C21S H21S 1.0000 . ?
C26S H26A 0.9800 . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
C19S H19A 0.9801 . ?
C19S H19B 0.9801 . ?
C19S H19C 0.9801 . ?
C19S S1S 1.53(6) . ?
S1S C20S 1.835(19) . ?
S1S O3S 1.38(4) . ?
C20S H20A 0.9891 . ?
C20S H20B 0.9890 . ?
C20S H20C 0.9891 . ?
F8A F6A 1.702(13) . ?

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
N13 Pd1 N27 92.6(2) . . ?
N13 Pd1 N28 88.4(2) . 2_666 ?
N14 Pd1 N13 173.6(2) 2_666 . ?
N14 Pd1 N27 87.4(2) 2_666 . ?
N14 Pd1 N28 91.5(2) 2_666 2_666 ?
N27 Pd1 N28 178.0(2) . 2_666 ?
N2 Fe1 N1 78.1(2) . . ?
N2 Fe1 N4 85.8(2) . . ?
N3 Fe1 N1 85.9(2) . . ?
N3 Fe1 N2 119.9(2) . . ?
N3 Fe1 N4 78.5(2) . . ?
N3 Fe1 N5 86.5(2) . . ?
N4 Fe1 N1 148.2(2) . . ?
N5 Fe1 N1 85.1(2) . . ?
N5 Fe1 N2 147.1(2) . . ?
N5 Fe1 N4 121.0(2) . . ?
N6 Fe1 N1 119.1(3) . . ?
N6 Fe1 N2 85.3(2) . . ?
N6 Fe1 N3 148.9(2) . . ?
N6 Fe1 N4 86.2(2) . . ?
N6 Fe1 N5 78.4(2) . . ?
N7 Fe2 N8 77.2(3) . . ?
N9 Fe2 N7 84.7(3) . . ?
N9 Fe2 N8 139.3(3) . . ?
N10 Fe2 N7 127.8(4) . . ?
N10 Fe2 N8 86.6(3) . . ?
N10 Fe2 N9 76.2(3) . . ?
N11 Fe2 N7 84.9(3) . . ?
N11 Fe2 N8 126.8(3) . . ?
N11 Fe2 N9 86.7(3) . . ?
N11 Fe2 N10 140.2(3) . . ?
N11 Fe2 N12 77.1(3) . . ?
N12 Fe2 N7 139.6(4) . . ?
N12 Fe2 N8 85.1(3) . . ?
N12 Fe2 N9 129.1(4) . . ?
N12 Fe2 N10 86.3(3) . . ?
N15 Fe3 N16 78.3(2) . . ?
N15 Fe3 N17 85.1(2) . . ?
N17 Fe3 N16 148.1(2) . . ?
N18 Fe3 N15 118.2(2) . . ?
N18 Fe3 N16 85.3(2) . . ?
N18 Fe3 N17 78.8(2) . . ?
N18 Fe3 N19 150.3(2) . . ?
N18 Fe3 N20 86.6(2) . . ?
N19 Fe3 N15 86.1(2) . . ?
N19 Fe3 N16 118.3(2) . . ?
N19 Fe3 N17 87.1(2) . . ?
N19 Fe3 N20 78.2(2) . . ?
N20 Fe3 N15 148.6(2) . . ?
N20 Fe3 N16 85.4(2) . . ?
N20 Fe3 N17 120.6(2) . . ?
N21 Fe4 N22 76.2(3) . . ?
N21 Fe4 N23 85.0(3) . . ?
N21 Fe4 N24 125.8(4) . . ?
N21 Fe4 N26 139.1(4) . . ?
N23 Fe4 N22 138.0(3) . . ?
N23 Fe4 N24 76.8(3) . . ?
N23 Fe4 N26 129.7(3) . . ?
N24 Fe4 N22 84.3(3) . . ?
N24 Fe4 N26 87.6(3) . . ?
N25 Fe4 N21 85.5(3) . . ?
N25 Fe4 N22 127.7(3) . . ?
N25 Fe4 N23 86.9(3) . . ?
N25 Fe4 N24 142.2(4) . . ?
N25 Fe4 N26 77.0(3) . . ?
N26 Fe4 N22 85.8(3) . . ?
N1 O1 B1 111.1(5) . . ?
N2 O2 B2 112.9(5) . . ?
N3 O3 B1 111.4(5) . . ?
N4 O4 B2 112.6(5) . . ?
N5 O5 B1 112.2(5) . . ?
N6 O6 B2 111.7(5) . . ?
N7 O7 B3 110.6(6) . . ?
N8 O8 B4 114.1(5) . . ?
N9 O9 B3 113.3(6) . . ?
N10 O10 B4 112.7(6) . . ?
N11 O11 B3 114.5(6) . . ?
N12 O12 B4 113.1(6) . . ?
N15 O13 B1A 111.4(5) . . ?
N16 O14 B2A 112.5(5) . . ?
N17 O15 B1A 111.7(4) . . ?
N18 O16 B2A 112.3(5) . . ?
N19 O17 B1A 111.9(5) . . ?
N20 O18 B2A 112.3(5) . . ?
N23 O19 B3A 114.4(5) . . ?
N24 O20 B4A 110.5(6) . . ?
N21 O21 B3A 113.1(6) . . ?
N22 O22 B4A 112.2(6) . . ?
N25 O23 B3A 112.4(6) . . ?
N26 O24 B4A 114.6(5) . . ?
O1 N1 Fe1 123.8(4) . . ?
C1 N1 Fe1 118.2(5) . . ?
C1 N1 O1 117.5(6) . . ?
O2 N2 Fe1 123.3(4) . . ?
C2 N2 Fe1 118.8(5) . . ?
C2 N2 O2 116.7(5) . . ?
O3 N3 Fe1 123.7(4) . . ?
C7 N3 Fe1 119.1(5) . . ?
C7 N3 O3 116.9(6) . . ?
O4 N4 Fe1 124.2(4) . . ?
C8 N4 Fe1 117.6(5) . . ?
C8 N4 O4 117.2(6) . . ?
O5 N5 Fe1 123.4(4) . . ?
C13 N5 Fe1 117.9(5) . . ?
C13 N5 O5 117.3(6) . . ?
O6 N6 Fe1 124.4(4) . . ?
C14 N6 Fe1 119.3(5) . . ?
C14 N6 O6 115.8(5) . . ?
O7 N7 Fe2 124.6(5) . . ?
C37 N7 Fe2 119.6(5) . . ?
C37 N7 O7 115.6(7) . . ?
O8 N8 Fe2 122.9(4) . . ?
C38 N8 Fe2 120.4(5) . . ?
C38 N8 O8 116.5(6) . . ?
O9 N9 Fe2 123.9(5) . . ?
C43 N9 Fe2 120.7(5) . . ?
C43 N9 O9 115.3(6) . . ?
O10 N10 Fe2 123.4(5) . . ?
C44 N10 Fe2 121.1(5) . . ?
C44 N10 O10 115.6(6) . . ?
O11 N11 Fe2 123.4(5) . . ?
C49 N11 Fe2 119.7(5) . . ?
C49 N11 O11 116.6(6) . . ?
O12 N12 Fe2 123.2(5) . . ?
C50 N12 Fe2 120.9(5) . . ?
C50 N12 O12 115.9(7) . . ?
C19 N13 Pd1 119.8(4) . . ?
C23 N13 Pd1 122.8(5) . . ?
C23 N13 C19 117.3(6) . . ?
C55 N14 Pd1 118.6(4) . 2_666 ?
C55 N14 C59 116.0(6) . . ?
C59 N14 Pd1 125.2(4) . 2_666 ?
O13 N15 Fe3 124.0(4) . . ?
C66 N15 Fe3 118.5(4) . . ?
C66 N15 O13 116.3(5) . . ?
O14 N16 Fe3 122.9(4) . . ?
C67 N16 Fe3 118.2(4) . . ?
C67 N16 O14 117.8(5) . . ?
O15 N17 Fe3 123.3(4) . . ?
C60 N17 Fe3 118.6(4) . . ?
C60 N17 O15 116.3(5) . . ?
O16 N18 Fe3 124.4(4) . . ?
C61 N18 Fe3 118.4(4) . . ?
C61 N18 O16 116.6(5) . . ?
O17 N19 Fe3 123.2(4) . . ?
C72 N19 Fe3 119.9(4) . . ?
C72 N19 O17 116.3(5) . . ?
O18 N20 Fe3 123.3(4) . . ?
C73 N20 Fe3 119.1(4) . . ?
C73 N20 O18 116.2(5) . . ?
O21 N21 Fe4 123.6(5) . . ?
C96 N21 Fe4 121.8(5) . . ?
C96 N21 O21 114.5(6) . . ?
O22 N22 Fe4 123.6(5) . . ?
C97 N22 Fe4 120.3(5) . . ?
C97 N22 O22 116.0(6) . . ?
O19 N23 Fe4 122.6(5) . . ?
C102 N23 Fe4 120.1(5) . . ?
C102 N23 O19 117.2(6) . . ?
O20 N24 Fe4 125.0(5) . . ?
C103 N24 Fe4 120.2(5) . . ?
C103 N24 O20 114.8(6) . . ?
O23 N25 Fe4 125.3(5) . . ?
C108 N25 Fe4 120.6(5) . . ?
C108 N25 O23 114.0(7) . . ?
O24 N26 Fe4 121.7(5) . . ?
C109 N26 Fe4 121.0(5) . . ?
C109 N26 O24 117.3(6) . . ?
C78 N27 Pd1 119.6(4) . . ?
C78 N27 C82 118.6(5) . . ?
C82 N27 Pd1 121.5(4) . . ?
C114 N28 Pd1 119.7(4) . 2_666 ?
C118 N28 Pd1 121.0(4) . 2_666 ?
C118 N28 C114 119.2(6) . . ?
N1 C1 C2 111.8(6) . . ?
N1 C1 C6 124.9(7) . . ?
C2 C1 C6 123.3(6) . . ?
N2 C2 C1 112.5(6) . . ?
N2 C2 C3 125.2(7) . . ?
C1 C2 C3 122.2(6) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.0(7) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C3 C4 H4A 106.7 . . ?
C3 C4 H4B 106.7 . . ?
H4A C4 H4B 106.6 . . ?
C5 C4 C3 122.5(10) . . ?
C5 C4 H4A 106.7 . . ?
C5 C4 H4B 106.7 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.7(8) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 111.7(7) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 111.7(6) . . ?
N3 C7 C12 125.3(7) . . ?
C8 C7 C12 122.9(7) . . ?
N4 C8 C7 112.8(6) . . ?
N4 C8 C9 124.3(7) . . ?
C7 C8 C9 122.9(6) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.8(6) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.0(7) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(6) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 C11 107.6(6) . . ?
C7 C12 H12A 110.2 . . ?
C7 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N5 C13 C14 112.6(6) . . ?
N5 C13 C18 125.3(6) . . ?
C14 C13 C18 122.1(6) . . ?
N6 C14 C13 111.2(6) . . ?
N6 C14 C15 124.8(6) . . ?
C13 C14 C15 124.0(6) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.4(6) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.7(6) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.2(7) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C13 C18 C17 109.1(6) . . ?
C13 C18 H18A 109.9 . . ?
C13 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N13 C19 H19 117.4 . . ?
N13 C19 C20 125.3(6) . . ?
C20 C19 H19 117.4 . . ?
C19 C20 C21 115.0(7) . . ?
C19 C20 B1 122.1(7) . . ?
C21 C20 B1 122.8(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(8) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(7) . . ?
C23 C22 H22 120.8 . . ?
N13 C23 C22 122.3(7) . . ?
N13 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C29 116.0(7) . . ?
C25 C24 B2 124.1(7) . . ?
C29 C24 B2 119.9(7) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C30 121.6(7) . . ?
C28 C27 C26 116.8(7) . . ?
C28 C27 C30 121.6(7) . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(7) . . ?
C29 C28 H28 118.8 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C27 C30 H30A 108.9 . . ?
C27 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C27 113.2(6) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C32 C31 C30 120.5(7) . . ?
C36 C31 C30 120.7(7) . . ?
C36 C31 C32 118.8(7) . . ?
C31 C32 C33 119.8(8) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.7(8) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 117.0(7) . . ?
C33 C34 B3 125.1(7) . . ?
C35 C34 B3 117.9(7) . . ?
C34 C35 C36 120.6(8) . . ?
C31 C36 C35 121.0(8) . . ?
N7 C37 C38 110.6(7) . . ?
N7 C37 C42 125.4(7) . . ?
C38 C37 C42 123.9(7) . . ?
N8 C38 C37 111.8(6) . . ?
N8 C38 C39 127.3(6) . . ?
C37 C38 C39 120.9(7) . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.1(7) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 107.8 . . ?
C39 C40 H40B 107.8 . . ?
H40A C40 H40B 107.2 . . ?
C41 C40 C39 117.9(8) . . ?
C41 C40 H40A 107.8 . . ?
C41 C40 H40B 107.8 . . ?
C40 C41 H41A 107.5 . . ?
C40 C41 H41B 107.5 . . ?
C40 C41 C42 119.5(8) . . ?
H41A C41 H41B 107.0 . . ?
C42 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C37 C42 H42A 109.9 . . ?
C37 C42 H42B 109.9 . . ?
C41 C42 C37 108.9(7) . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
N9 C43 C44 110.9(7) . . ?
N9 C43 C48 125.6(7) . . ?
C44 C43 C48 123.5(7) . . ?
N10 C44 C43 111.0(6) . . ?
N10 C44 C45 126.3(6) . . ?
C43 C44 C45 122.7(7) . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C44 C45 C46 109.2(6) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.1(7) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C46 C47 C48 112.8(8) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C43 C48 C47 110.2(7) . . ?
C43 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N11 C49 C50 111.6(6) . . ?
N11 C49 C54 124.7(7) . . ?
C50 C49 C54 123.6(7) . . ?
N12 C50 C49 110.6(7) . . ?
N12 C50 C51 127.0(7) . . ?
C49 C50 C51 122.4(7) . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.1(7) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 106.6 . . ?
C51 C52 H52B 106.6 . . ?
H52A C52 H52B 106.6 . . ?
C53 C52 C51 122.8(10) . . ?
C53 C52 H52A 106.6 . . ?
C53 C52 H52B 106.6 . . ?
C52 C53 H53A 107.0 . . ?
C52 C53 H53B 107.0 . . ?
C52 C53 C54 121.2(10) . . ?
H53A C53 H53B 106.8 . . ?
C54 C53 H53A 107.0 . . ?
C54 C53 H53B 107.0 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 C49 110.7(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N14 C55 H55 116.9 . . ?
N14 C55 C56 126.2(6) . . ?
C56 C55 H55 116.9 . . ?
C55 C56 C57 115.2(6) . . ?
C55 C56 B4 120.2(6) . . ?
C57 C56 B4 124.6(7) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(7) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(7) . . ?
C59 C58 H58 120.1 . . ?
N14 C59 C58 121.5(6) . . ?
N14 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
N17 C60 C61 111.0(5) . . ?
N17 C60 C65 126.2(6) . . ?
C61 C60 C65 122.8(6) . . ?
N18 C61 C60 112.4(5) . . ?
N18 C61 C62 125.7(6) . . ?
C60 C61 C62 122.0(6) . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C61 C62 C63 109.7(6) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 114.0(7) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C63 C64 C65 114.1(6) . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C60 C65 C64 111.1(6) . . ?
C60 C65 H65A 109.4 . . ?
C60 C65 H65B 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N15 C66 C67 111.5(6) . . ?
N15 C66 C71 124.9(6) . . ?
C67 C66 C71 123.6(6) . . ?
N16 C67 C66 113.0(6) . . ?
N16 C67 C68 124.7(6) . . ?
C66 C67 C68 122.3(6) . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
C67 C68 C69 109.6(6) . . ?
H68A C68 H68B 108.2 . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C68 113.5(7) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C69 C70 C71 111.9(6) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C66 C71 C70 110.7(6) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
N19 C72 C73 111.3(6) . . ?
N19 C72 C77 127.3(6) . . ?
C73 C72 C77 121.4(6) . . ?
N20 C73 C72 110.8(6) . . ?
N20 C73 C74 125.9(6) . . ?
C72 C73 C74 123.3(6) . . ?
C73 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C73 C74 C75 111.7(7) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C74 C75 H75A 108.2 . . ?
C74 C75 H75B 108.2 . . ?
H75A C75 H75B 107.4 . . ?
C76 C75 C74 116.3(9) . . ?
C76 C75 H75A 108.2 . . ?
C76 C75 H75B 108.2 . . ?
C75 C76 H76A 107.8 . . ?
C75 C76 H76B 107.8 . . ?
C75 C76 C77 118.0(8) . . ?
H76A C76 H76B 107.1 . . ?
C77 C76 H76A 107.8 . . ?
C77 C76 H76B 107.8 . . ?
C72 C77 C76 110.3(6) . . ?
C72 C77 H77A 109.6 . . ?
C72 C77 H77B 109.6 . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
N27 C78 H78 117.9 . . ?
N27 C78 C79 124.1(6) . . ?
C79 C78 H78 117.9 . . ?
C78 C79 B1A 120.8(5) . . ?
C80 C79 C78 116.3(6) . . ?
C80 C79 B1A 122.9(6) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(6) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(6) . . ?
C82 C81 H81 120.2 . . ?
N27 C82 C81 121.2(6) . . ?
N27 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C84 C83 C88 115.4(7) . . ?
C84 C83 B2A 122.6(6) . . ?
C88 C83 B2A 122.0(7) . . ?
C83 C84 H84 117.9 . . ?
C83 C84 C85 124.2(7) . . ?
C85 C84 H84 117.9 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.8(7) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C87 118.0(7) . . ?
C85 C86 C89 121.2(7) . . ?
C87 C86 C89 120.7(7) . . ?
C86 C87 H87 119.7 . . ?
C86 C87 C88 120.6(8) . . ?
C88 C87 H87 119.7 . . ?
C83 C88 C87 121.8(8) . . ?
C83 C88 H88 119.1 . . ?
C87 C88 H88 119.1 . . ?
C86 C89 H89A 108.5 . . ?
C86 C89 H89B 108.5 . . ?
C86 C89 C90 115.0(6) . . ?
H89A C89 H89B 107.5 . . ?
C90 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
C91 C90 C89 119.1(7) . . ?
C91 C90 C95 119.7(6) . . ?
C95 C90 C89 121.2(8) . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(7) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 119.0 . . ?
C91 C92 C93 122.1(8) . . ?
C93 C92 H92 119.0 . . ?
C92 C93 B3A 121.5(7) . . ?
C94 C93 C92 117.0(7) . . ?
C94 C93 B3A 121.4(7) . . ?
C93 C94 H94 119.0 . . ?
C93 C94 C95 122.1(7) . . ?
C95 C94 H94 119.0 . . ?
C90 C95 C94 119.1(8) . . ?
C90 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
N21 C96 C97 110.9(6) . . ?
N21 C96 C101 125.6(7) . . ?
C97 C96 C101 123.3(7) . . ?
N22 C97 C96 110.4(7) . . ?
N22 C97 C98 127.1(6) . . ?
C96 C97 C98 122.4(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.4 . . ?
C97 C98 C99 110.9(6) . . ?
H98A C98 H98B 108.0 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.4 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 108.1 . . ?
C100 C99 C98 110.8(6) . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C99 C100 H10C 109.4 . . ?
C99 C100 H10D 109.4 . . ?
H10C C100 H10D 108.0 . . ?
C101 C100 C99 111.1(6) . . ?
C101 C100 H10C 109.4 . . ?
C101 C100 H10D 109.4 . . ?
C96 C101 C100 111.5(6) . . ?
C96 C101 H10E 109.3 . . ?
C96 C101 H10F 109.3 . . ?
C100 C101 H10E 109.3 . . ?
C100 C101 H10F 109.3 . . ?
H10E C101 H10F 108.0 . . ?
N23 C102 C103 112.8(6) . . ?
N23 C102 C107 125.4(7) . . ?
C103 C102 C107 121.8(7) . . ?
N24 C103 C102 110.0(7) . . ?
N24 C103 C104 125.5(7) . . ?
C102 C103 C104 124.3(7) . . ?
C103 C104 H10G 109.6 . . ?
C103 C104 H10H 109.6 . . ?
H10G C104 H10H 108.1 . . ?
C105 C104 C103 110.5(7) . . ?
C105 C104 H10G 109.6 . . ?
C105 C104 H10H 109.6 . . ?
C104 C105 H10I 106.8 . . ?
C104 C105 H10J 106.8 . . ?
H10I C105 H10J 106.7 . . ?
C106 C105 C104 122.0(10) . . ?
C106 C105 H10I 106.8 . . ?
C106 C105 H10J 106.8 . . ?
C105 C106 H10K 107.1 . . ?
C105 C106 H10L 107.1 . . ?
C105 C106 C107 121.0(9) . . ?
H10K C106 H10L 106.8 . . ?
C107 C106 H10K 107.1 . . ?
C107 C106 H10L 107.1 . . ?
C102 C107 C106 110.9(7) . . ?
C102 C107 H10M 109.5 . . ?
C102 C107 H10N 109.5 . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 108.0 . . ?
N25 C108 C109 110.1(7) . . ?
N25 C108 C113 126.0(7) . . ?
C109 C108 C113 123.9(6) . . ?
N26 C109 C108 111.2(6) . . ?
N26 C109 C110 127.1(6) . . ?
C108 C109 C110 121.7(7) . . ?
C109 C110 H11C 109.4 . . ?
C109 C110 H11D 109.4 . . ?
C109 C110 C111 111.3(6) . . ?
H11C C110 H11D 108.0 . . ?
C111 C110 H11C 109.4 . . ?
C111 C110 H11D 109.4 . . ?
C110 C111 H11E 108.9 . . ?
C110 C111 H11F 108.9 . . ?
C110 C111 C112 113.2(7) . . ?
H11E C111 H11F 107.8 . . ?
C112 C111 H11E 108.9 . . ?
C112 C111 H11F 108.9 . . ?
C111 C112 H11G 109.3 . . ?
C111 C112 H11H 109.3 . . ?
C111 C112 C113 111.4(7) . . ?
H11G C112 H11H 108.0 . . ?
C113 C112 H11G 109.3 . . ?
C113 C112 H11H 109.3 . . ?
C108 C113 C112 109.7(6) . . ?
C108 C113 H11I 109.7 . . ?
C108 C113 H11J 109.7 . . ?
C112 C113 H11I 109.7 . . ?
C112 C113 H11J 109.7 . . ?
H11I C113 H11J 108.2 . . ?
N28 C114 H114 118.3 . . ?
N28 C114 C115 123.5(6) . . ?
C115 C114 H114 118.3 . . ?
C114 C115 B4A 118.8(7) . . ?
C116 C115 C114 116.7(6) . . ?
C116 C115 B4A 124.5(7) . . ?
C115 C116 H116 119.8 . . ?
C115 C116 C117 120.3(7) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 120.5 . . ?
C118 C117 C116 119.0(7) . . ?
C118 C117 H117 120.5 . . ?
N28 C118 C117 121.2(6) . . ?
N28 C118 H118 119.4 . . ?
C117 C118 H118 119.4 . . ?
O1 B1 C20 109.0(6) . . ?
O3 B1 O1 111.2(5) . . ?
O3 B1 O5 111.6(6) . . ?
O3 B1 C20 108.6(6) . . ?
O5 B1 O1 109.9(6) . . ?
O5 B1 C20 106.4(5) . . ?
O2 B2 C24 108.3(6) . . ?
O4 B2 O2 109.8(6) . . ?
O4 B2 O6 110.9(6) . . ?
O4 B2 C24 109.3(6) . . ?
O6 B2 O2 109.1(6) . . ?
O6 B2 C24 109.4(6) . . ?
O7 B3 C34 111.0(7) . . ?
O9 B3 O7 106.6(7) . . ?
O9 B3 C34 108.2(7) . . ?
O11 B3 O7 113.6(7) . . ?
O11 B3 O9 110.0(7) . . ?
O11 B3 C34 107.3(7) . . ?
O8 B4 O10 107.9(7) . . ?
O8 B4 C56 111.1(6) . . ?
O10 B4 C56 106.9(6) . . ?
O12 B4 O8 113.7(7) . . ?
O12 B4 O10 108.2(7) . . ?
O12 B4 C56 108.7(6) . . ?
O13 B1A C79 106.6(5) . . ?
O15 B1A O13 109.7(6) . . ?
O15 B1A C79 108.4(5) . . ?
O17 B1A O13 110.9(5) . . ?
O17 B1A O15 112.2(5) . . ?
O17 B1A C79 108.9(6) . . ?
O14 B2A C83 107.4(6) . . ?
O16 B2A O14 110.8(6) . . ?
O16 B2A O18 110.5(6) . . ?
O16 B2A C83 110.0(6) . . ?
O18 B2A O14 109.4(6) . . ?
O18 B2A C83 108.7(6) . . ?
O19 B3A C93 109.0(6) . . ?
O21 B3A O19 107.0(7) . . ?
O21 B3A C93 109.8(6) . . ?
O23 B3A O19 111.8(7) . . ?
O23 B3A O21 109.5(7) . . ?
O23 B3A C93 109.7(6) . . ?
O20 B4A C115 106.9(7) . . ?
O22 B4A O20 107.4(6) . . ?
O22 B4A C115 109.6(6) . . ?
O24 B4A O20 114.5(7) . . ?
O24 B4A O22 110.2(7) . . ?
O24 B4A C115 108.1(6) . . ?
C219 O204 C221 116.0(10) . . ?
N2S C3S C4S 178.6(13) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N4S C7S C8S 177.5(11) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N1S C1S C2S 177.4(16) . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C219 C212 H21A 109.5 . . ?
C219 C212 H21B 109.5 . . ?
C219 C212 H21C 109.5 . . ?
N3S C5S C6S 178.2(18) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
H21D C218 H21E 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
C219 C218 H21D 109.5 . . ?
C219 C218 H21E 109.5 . . ?
C219 C218 H21F 109.5 . . ?
O204 C219 C218 108.1(10) . . ?
O204 C219 H219 108.6 . . ?
C212 C219 O204 112.8(12) . . ?
C212 C219 C218 110.0(14) . . ?
C212 C219 H219 108.6 . . ?
C218 C219 H219 108.6 . . ?
O204 C221 H221 110.7 . . ?
O204 C221 C225 97.7(14) . . ?
C224 C221 O204 113.2(15) . . ?
C224 C221 H221 110.6 . . ?
C224 C221 C225 113.4(15) . . ?
C225 C221 H221 110.7 . . ?
C221 C224 H22A 109.5 . . ?
C221 C224 H22B 109.5 . . ?
C221 C224 H22C 109.5 . . ?
H22A C224 H22B 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
C221 C225 H22D 109.5 . . ?
C221 C225 H22E 109.5 . . ?
C221 C225 H22F 109.5 . . ?
H22D C225 H22E 109.5 . . ?
H22D C225 H22F 109.5 . . ?
H22E C225 H22F 109.5 . . ?
F207 B5 F203 110.8(13) . . ?
F207 B5 F201 108.7(10) . . ?
F207 B5 F202 109.5(11) . . ?
F201 B5 F203 107.2(10) . . ?
F202 B5 F203 109.8(10) . . ?
F202 B5 F201 111.0(12) . . ?
F7 B6 F8 108.6(4) . . ?
F7 B6 F5 107.7(4) . . ?
F7 B6 F6 108.6(4) . . ?
F8 B6 F5 107.3(4) . . ?
F8 B6 F6 116.9(7) . . ?
F5 B6 F6 107.4(4) . . ?
F5A B6 F8A 91.1(7) . . ?
F6A B6 F8A 84.5(7) . . ?
F6A B6 F5A 120.8(8) . . ?
F6A B6 F7A 127.3(8) . . ?
F7A B6 F8A 97.6(7) . . ?
F7A B6 F5A 111.8(8) . . ?
H10O C10S H10P 109.5 . . ?
H10O C10S H10Q 109.5 . . ?
H10P C10S H10Q 109.5 . . ?
C9S C10S H10O 109.5 . . ?
C9S C10S H10P 109.5 . . ?
C9S C10S H10Q 109.5 . . ?
N5S C9S C10S 170(3) . . ?
H12C C12S H12D 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
N6S C11S C12S 167(3) . . ?
H25A C25S H25B 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
C24S C25S H25A 109.5 . . ?
C24S C25S H25B 109.5 . . ?
C24S C25S H25C 109.5 . . ?
C25S C24S H24S 102.6 . . ?
O0AA C24S C25S 116.6(17) . . ?
O0AA C24S H24S 102.6 . . ?
C26S C24S C25S 118.5(18) . . ?
C26S C24S H24S 102.6 . . ?
C26S C24S O0AA 111(3) . . ?
H23A C23S H23B 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C21S C23S H23A 109.5 . . ?
C21S C23S H23B 109.5 . . ?
C21S C23S H23C 109.5 . . ?
C24S O0AA C21S 132(3) . . ?
H22G C22S H22H 109.5 . . ?
H22G C22S H22I 109.5 . . ?
H22H C22S H22I 109.5 . . ?
C21S C22S H22G 109.5 . . ?
C21S C22S H22H 109.5 . . ?
C21S C22S H22I 109.5 . . ?
C23S C21S H21S 109.9 . . ?
O0AA C21S C23S 125(3) . . ?
O0AA C21S C22S 100(2) . . ?
O0AA C21S H21S 110.0 . . ?
C22S C21S C23S 101(2) . . ?
C22S C21S H21S 109.9 . . ?
C24S C26S H26A 109.5 . . ?
C24S C26S H26B 109.5 . . ?
C24S C26S H26C 109.5 . . ?
H26A C26S H26B 109.5 . . ?
H26A C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
H19A C19S H19B 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
S1S C19S H19A 109.8 . . ?
S1S C19S H19B 109.5 . . ?
S1S C19S H19C 109.1 . . ?
C19S S1S C20S 118(4) . . ?
O3S S1S C19S 123(4) . . ?
O3S S1S C20S 103(3) . . ?
S1S C20S H20A 110.2 . . ?
S1S C20S H20B 110.1 . . ?
S1S C20S H20C 110.2 . . ?
H20A C20S H20B 108.7 . . ?
H20A C20S H20C 108.8 . . ?
H20B C20S H20C 108.8 . . ?
B6 F8A F6A 43.4(5) . . ?
B6 F6A F8A 52.1(6) . . ?

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
Pd1 N13 C19 C20 -177.8(5) . . . . ?
Pd1 N13 C23 C22 178.3(6) . . . . ?
Pd1 N14 C55 C56 174.5(5) 2_666 . . . ?
Pd1 N14 C59 C58 -173.5(6) 2_666 . . . ?
Pd1 N27 C78 C79 174.7(5) . . . . ?
Pd1 N27 C82 C81 -175.3(5) . . . . ?
Pd1 N28 C114 C115 -177.2(5) 2_666 . . . ?
Pd1 N28 C118 C117 176.3(6) 2_666 . . . ?
Fe1 N1 C1 C2 3.6(8) . . . . ?
Fe1 N1 C1 C6 -175.4(5) . . . . ?
Fe1 N2 C2 C1 8.2(8) . . . . ?
Fe1 N2 C2 C3 -168.3(5) . . . . ?
Fe1 N3 C7 C8 2.6(7) . . . . ?
Fe1 N3 C7 C12 -179.9(5) . . . . ?
Fe1 N4 C8 C7 6.1(7) . . . . ?
Fe1 N4 C8 C9 -171.6(5) . . . . ?
Fe1 N5 C13 C14 8.9(8) . . . . ?
Fe1 N5 C13 C18 -169.4(6) . . . . ?
Fe1 N6 C14 C13 3.1(8) . . . . ?
Fe1 N6 C14 C15 -178.3(6) . . . . ?
Fe2 N7 C37 C38 -6.8(11) . . . . ?
Fe2 N7 C37 C42 174.4(8) . . . . ?
Fe2 N8 C38 C37 -1.2(10) . . . . ?
Fe2 N8 C38 C39 179.4(6) . . . . ?
Fe2 N9 C43 C44 -3.9(9) . . . . ?
Fe2 N9 C43 C48 177.2(6) . . . . ?
Fe2 N10 C44 C43 -2.5(9) . . . . ?
Fe2 N10 C44 C45 178.6(5) . . . . ?
Fe2 N11 C49 C50 -0.8(9) . . . . ?
Fe2 N11 C49 C54 178.2(6) . . . . ?
Fe2 N12 C50 C49 -3.2(11) . . . . ?
Fe2 N12 C50 C51 178.5(7) . . . . ?
Fe3 N15 C66 C67 5.8(7) . . . . ?
Fe3 N15 C66 C71 -173.2(5) . . . . ?
Fe3 N16 C67 C66 6.2(8) . . . . ?
Fe3 N16 C67 C68 -172.7(5) . . . . ?
Fe3 N17 C60 C61 10.4(7) . . . . ?
Fe3 N17 C60 C65 -169.3(5) . . . . ?
Fe3 N18 C61 C60 4.2(8) . . . . ?
Fe3 N18 C61 C62 -176.1(5) . . . . ?
Fe3 N19 C72 C73 3.9(7) . . . . ?
Fe3 N19 C72 C77 -178.0(5) . . . . ?
Fe3 N20 C73 C72 9.0(7) . . . . ?
Fe3 N20 C73 C74 -168.9(5) . . . . ?
Fe4 N21 C96 C97 4.8(11) . . . . ?
Fe4 N21 C96 C101 179.6(6) . . . . ?
Fe4 N22 C97 C96 5.2(8) . . . . ?
Fe4 N22 C97 C98 -175.9(5) . . . . ?
Fe4 N23 C102 C103 3.5(10) . . . . ?
Fe4 N23 C102 C107 -175.3(7) . . . . ?
Fe4 N24 C103 C102 4.4(12) . . . . ?
Fe4 N24 C103 C104 177.9(7) . . . . ?
Fe4 N25 C108 C109 4.5(10) . . . . ?
Fe4 N25 C108 C113 -176.7(7) . . . . ?
Fe4 N26 C109 C108 0.0(10) . . . . ?
Fe4 N26 C109 C110 -179.1(6) . . . . ?
O1 N1 C1 C2 176.1(5) . . . . ?
O1 N1 C1 C6 -2.9(10) . . . . ?
O2 N2 C2 C1 176.0(5) . . . . ?
O2 N2 C2 C3 -0.5(9) . . . . ?
O3 N3 C7 C8 175.7(5) . . . . ?
O3 N3 C7 C12 -6.8(9) . . . . ?
O4 N4 C8 C7 174.9(5) . . . . ?
O4 N4 C8 C9 -2.8(9) . . . . ?
O5 N5 C13 C14 176.1(6) . . . . ?
O5 N5 C13 C18 -2.2(10) . . . . ?
O6 N6 C14 C13 175.5(6) . . . . ?
O6 N6 C14 C15 -5.9(10) . . . . ?
O7 N7 C37 C38 177.1(8) . . . . ?
O7 N7 C37 C42 -1.7(15) . . . . ?
O8 N8 C38 C37 -177.5(7) . . . . ?
O8 N8 C38 C39 3.1(13) . . . . ?
O9 N9 C43 C44 180.0(6) . . . . ?
O9 N9 C43 C48 1.1(12) . . . . ?
O10 N10 C44 C43 178.5(7) . . . . ?
O10 N10 C44 C45 -0.5(12) . . . . ?
O11 N11 C49 C50 -176.3(7) . . . . ?
O11 N11 C49 C54 2.6(12) . . . . ?
O12 N12 C50 C49 178.1(7) . . . . ?
O12 N12 C50 C51 -0.3(14) . . . . ?
O13 N15 C66 C67 174.0(5) . . . . ?
O13 N15 C66 C71 -5.0(9) . . . . ?
O14 N16 C67 C66 174.9(5) . . . . ?
O14 N16 C67 C68 -4.0(10) . . . . ?
O15 N17 C60 C61 175.7(5) . . . . ?
O15 N17 C60 C65 -4.0(10) . . . . ?
O16 N18 C61 C60 175.6(5) . . . . ?
O16 N18 C61 C62 -4.7(10) . . . . ?
O17 N19 C72 C73 175.5(5) . . . . ?
O17 N19 C72 C77 -6.4(9) . . . . ?
O18 N20 C73 C72 176.2(5) . . . . ?
O18 N20 C73 C74 -1.7(9) . . . . ?
O19 N23 C102 C103 -179.5(7) . . . . ?
O19 N23 C102 C107 1.8(13) . . . . ?
O20 N24 C103 C102 -178.3(8) . . . . ?
O20 N24 C103 C104 -4.8(15) . . . . ?
O21 N21 C96 C97 -177.8(7) . . . . ?
O21 N21 C96 C101 -3.0(13) . . . . ?
O22 N22 C97 C96 -179.4(6) . . . . ?
O22 N22 C97 C98 -0.5(11) . . . . ?
O23 N25 C108 C109 -178.9(7) . . . . ?
O23 N25 C108 C113 -0.1(13) . . . . ?
O24 N26 C109 C108 179.8(7) . . . . ?
O24 N26 C109 C110 0.7(13) . . . . ?
N1 Fe1 N6 O6 111.8(5) . . . . ?
N1 Fe1 N6 C14 -76.6(6) . . . . ?
N1 O1 B1 O3 55.5(7) . . . . ?
N1 O1 B1 O5 -68.6(7) . . . . ?
N1 O1 B1 C20 175.2(5) . . . . ?
N1 C1 C2 N2 -7.4(8) . . . . ?
N1 C1 C2 C3 169.2(6) . . . . ?
N1 C1 C6 C5 -178.2(7) . . . . ?
N2 Fe1 N6 O6 38.2(5) . . . . ?
N2 Fe1 N6 C14 -150.2(6) . . . . ?
N2 O2 B2 O4 -67.2(7) . . . . ?
N2 O2 B2 O6 54.6(7) . . . . ?
N2 O2 B2 C24 173.6(5) . . . . ?
N2 C2 C3 C4 170.7(8) . . . . ?
N3 Fe1 N6 O6 -108.1(6) . . . . ?
N3 Fe1 N6 C14 63.5(8) . . . . ?
N3 O3 B1 O1 -69.1(7) . . . . ?
N3 O3 B1 O5 54.0(7) . . . . ?
N3 O3 B1 C20 171.0(5) . . . . ?
N3 C7 C8 N4 -5.4(8) . . . . ?
N3 C7 C8 C9 172.3(6) . . . . ?
N3 C7 C12 C11 -154.0(6) . . . . ?
N4 Fe1 N6 O6 -47.9(5) . . . . ?
N4 Fe1 N6 C14 123.8(6) . . . . ?
N4 O4 B2 O2 53.8(7) . . . . ?
N4 O4 B2 O6 -66.9(7) . . . . ?
N4 O4 B2 C24 172.4(5) . . . . ?
N4 C8 C9 C10 -168.7(6) . . . . ?
N5 Fe1 N6 O6 -170.6(5) . . . . ?
N5 Fe1 N6 C14 1.1(6) . . . . ?
N5 O5 B1 O1 55.6(7) . . . . ?
N5 O5 B1 O3 -68.2(7) . . . . ?
N5 O5 B1 C20 173.5(5) . . . . ?
N5 C13 C14 N6 -7.5(9) . . . . ?
N5 C13 C14 C15 173.9(7) . . . . ?
N5 C13 C18 C17 160.4(7) . . . . ?
N6 O6 B2 O2 -66.5(7) . . . . ?
N6 O6 B2 O4 54.6(7) . . . . ?
N6 O6 B2 C24 175.2(5) . . . . ?
N6 C14 C15 C16 178.8(7) . . . . ?
N7 Fe2 N10 O10 -108.7(7) . . . . ?
N7 Fe2 N10 C44 72.3(8) . . . . ?
N7 Fe2 N11 O11 -41.8(7) . . . . ?
N7 Fe2 N11 C49 142.9(7) . . . . ?
N7 Fe2 N12 O12 115.1(7) . . . . ?
N7 Fe2 N12 C50 -63.6(10) . . . . ?
N7 O7 B3 O9 70.1(9) . . . . ?
N7 O7 B3 O11 -51.2(10) . . . . ?
N7 O7 B3 C34 -172.2(7) . . . . ?
N7 C37 C38 N8 4.9(11) . . . . ?
N7 C37 C38 C39 -175.6(8) . . . . ?
N7 C37 C42 C41 -168.3(10) . . . . ?
N8 Fe2 N10 O10 -37.8(7) . . . . ?
N8 Fe2 N10 C44 143.3(7) . . . . ?
N8 Fe2 N11 O11 -111.7(6) . . . . ?
N8 Fe2 N11 C49 73.0(7) . . . . ?
N8 Fe2 N12 O12 51.4(8) . . . . ?
N8 Fe2 N12 C50 -127.3(8) . . . . ?
N8 O8 B4 O10 -60.8(9) . . . . ?
N8 O8 B4 O12 59.2(10) . . . . ?
N8 O8 B4 C56 -177.7(7) . . . . ?
N8 C38 C39 C40 -177.0(9) . . . . ?
N9 Fe2 N10 O10 179.4(7) . . . . ?
N9 Fe2 N10 C44 0.4(7) . . . . ?
N9 Fe2 N11 O11 43.1(6) . . . . ?
N9 Fe2 N11 C49 -132.1(7) . . . . ?
N9 Fe2 N12 O12 -104.3(7) . . . . ?
N9 Fe2 N12 C50 77.0(9) . . . . ?
N9 O9 B3 O7 -60.6(9) . . . . ?
N9 O9 B3 O11 63.0(8) . . . . ?
N9 O9 B3 C34 179.9(6) . . . . ?
N9 C43 C44 N10 3.9(10) . . . . ?
N9 C43 C44 C45 -177.1(7) . . . . ?
N9 C43 C48 C47 164.8(8) . . . . ?
N10 Fe2 N11 O11 106.9(7) . . . . ?
N10 Fe2 N11 C49 -68.3(8) . . . . ?
N10 Fe2 N12 O12 -35.5(8) . . . . ?
N10 Fe2 N12 C50 145.8(8) . . . . ?
N10 O10 B4 O8 66.7(8) . . . . ?
N10 O10 B4 O12 -56.8(9) . . . . ?
N10 O10 B4 C56 -173.8(6) . . . . ?
N10 C44 C45 C46 162.3(8) . . . . ?
N11 Fe2 N10 O10 112.2(7) . . . . ?
N11 Fe2 N10 C44 -66.8(9) . . . . ?
N11 Fe2 N12 O12 -179.1(8) . . . . ?
N11 Fe2 N12 C50 2.2(8) . . . . ?
N11 O11 B3 O7 60.8(10) . . . . ?
N11 O11 B3 O9 -58.6(9) . . . . ?
N11 O11 B3 C34 -176.1(6) . . . . ?
N11 C49 C50 N12 2.4(11) . . . . ?
N11 C49 C50 C51 -179.2(8) . . . . ?
N11 C49 C54 C53 -173.9(10) . . . . ?
N12 Fe2 N10 O10 47.5(7) . . . . ?
N12 Fe2 N10 C44 -131.4(7) . . . . ?
N12 Fe2 N11 O11 174.6(7) . . . . ?
N12 Fe2 N11 C49 -0.6(6) . . . . ?
N12 O12 B4 O8 -50.6(10) . . . . ?
N12 O12 B4 O10 69.2(9) . . . . ?
N12 O12 B4 C56 -175.0(7) . . . . ?
N12 C50 C51 C52 -174.4(11) . . . . ?
N13 C19 C20 C21 0.6(10) . . . . ?
N13 C19 C20 B1 -175.9(6) . . . . ?
N14 C55 C56 C57 -0.2(11) . . . . ?
N14 C55 C56 B4 177.6(6) . . . . ?
N15 O13 B1A O15 -68.5(6) . . . . ?
N15 O13 B1A O17 56.0(6) . . . . ?
N15 O13 B1A C79 174.4(5) . . . . ?
N15 C66 C67 N16 -7.5(8) . . . . ?
N15 C66 C67 C68 171.4(6) . . . . ?
N15 C66 C71 C70 171.9(6) . . . . ?
N16 O14 B2A O16 53.5(7) . . . . ?
N16 O14 B2A O18 -68.6(7) . . . . ?
N16 O14 B2A C83 173.6(5) . . . . ?
N16 C67 C68 C69 169.8(7) . . . . ?
N17 O15 B1A O13 56.1(7) . . . . ?
N17 O15 B1A O17 -67.6(7) . . . . ?
N17 O15 B1A C79 172.0(5) . . . . ?
N17 C60 C61 N18 -9.1(8) . . . . ?
N17 C60 C61 C62 171.2(6) . . . . ?
N17 C60 C65 C64 -164.3(7) . . . . ?
N18 O16 B2A O14 -66.1(7) . . . . ?
N18 O16 B2A O18 55.4(7) . . . . ?
N18 O16 B2A C83 175.4(5) . . . . ?
N18 C61 C62 C63 -155.8(7) . . . . ?
N19 O17 B1A O13 -67.8(6) . . . . ?
N19 O17 B1A O15 55.2(7) . . . . ?
N19 O17 B1A C79 175.2(5) . . . . ?
N19 C72 C73 N20 -8.0(7) . . . . ?
N19 C72 C73 C74 170.0(6) . . . . ?
N19 C72 C77 C76 -158.3(7) . . . . ?
N20 O18 B2A O14 54.0(7) . . . . ?
N20 O18 B2A O16 -68.3(6) . . . . ?
N20 O18 B2A C83 171.0(5) . . . . ?
N20 C73 C74 C75 -167.5(8) . . . . ?
N21 Fe4 N25 O23 37.4(8) . . . . ?
N21 Fe4 N25 C108 -146.4(7) . . . . ?
N21 O21 B3A O19 -66.7(8) . . . . ?
N21 O21 B3A O23 54.6(9) . . . . ?
N21 O21 B3A C93 175.0(7) . . . . ?
N21 C96 C97 N22 -6.0(10) . . . . ?
N21 C96 C97 C98 175.1(7) . . . . ?
N21 C96 C101 C100 172.5(9) . . . . ?
N22 Fe4 N21 O21 -178.9(8) . . . . ?
N22 Fe4 N21 C96 -1.7(8) . . . . ?
N22 Fe4 N25 O23 106.2(7) . . . . ?
N22 Fe4 N25 C108 -77.7(8) . . . . ?
N22 O22 B4A O20 60.1(9) . . . . ?
N22 O22 B4A O24 -65.2(8) . . . . ?
N22 O22 B4A C115 175.9(6) . . . . ?
N22 C97 C98 C99 163.3(7) . . . . ?
N23 Fe4 N21 O21 39.0(8) . . . . ?
N23 Fe4 N21 C96 -143.9(8) . . . . ?
N23 Fe4 N25 O23 -47.8(8) . . . . ?
N23 Fe4 N25 C108 128.4(7) . . . . ?
N23 O19 B3A O21 56.7(8) . . . . ?
N23 O19 B3A O23 -63.1(9) . . . . ?
N23 O19 B3A C93 175.4(6) . . . . ?
N23 C102 C103 N24 -4.8(12) . . . . ?
N23 C102 C103 C104 -178.4(9) . . . . ?
N23 C102 C107 C106 170.4(9) . . . . ?
N24 Fe4 N21 O21 108.7(8) . . . . ?
N24 Fe4 N21 C96 -74.2(9) . . . . ?
N24 Fe4 N25 O23 -111.3(8) . . . . ?
N24 Fe4 N25 C108 64.8(9) . . . . ?
N24 O20 B4A O22 -69.4(9) . . . . ?
N24 O20 B4A O24 53.2(10) . . . . ?
N24 O20 B4A C115 173.0(7) . . . . ?
N24 C103 C104 C105 178.9(11) . . . . ?
N25 Fe4 N21 O21 -48.3(8) . . . . ?
N25 Fe4 N21 C96 128.9(8) . . . . ?
N25 O23 B3A O19 52.9(10) . . . . ?
N25 O23 B3A O21 -65.6(9) . . . . ?
N25 O23 B3A C93 173.9(7) . . . . ?
N25 C108 C109 N26 -2.7(11) . . . . ?
N25 C108 C109 C110 176.4(7) . . . . ?
N25 C108 C113 C112 166.9(8) . . . . ?
N26 Fe4 N21 O21 -112.4(7) . . . . ?
N26 Fe4 N21 C96 64.8(10) . . . . ?
N26 Fe4 N25 O23 -179.7(8) . . . . ?
N26 Fe4 N25 C108 -3.6(7) . . . . ?
N26 O24 B4A O20 -63.7(9) . . . . ?
N26 O24 B4A O22 57.4(9) . . . . ?
N26 O24 B4A C115 177.2(7) . . . . ?
N26 C109 C110 C111 166.5(8) . . . . ?
N27 C78 C79 C80 0.8(10) . . . . ?
N27 C78 C79 B1A -177.9(6) . . . . ?
N28 C114 C115 C116 0.9(11) . . . . ?
N28 C114 C115 B4A 177.6(7) . . . . ?
C1 C2 C3 C4 -5.4(11) . . . . ?
C2 C1 C6 C5 3.0(10) . . . . ?
C2 C3 C4 C5 35.1(15) . . . . ?
C3 C4 C5 C6 -46.7(17) . . . . ?
C4 C5 C6 C1 24.4(14) . . . . ?
C6 C1 C2 N2 171.6(6) . . . . ?
C6 C1 C2 C3 -11.8(10) . . . . ?
C7 C8 C9 C10 13.9(9) . . . . ?
C8 C7 C12 C11 23.3(9) . . . . ?
C8 C9 C10 C11 -42.7(8) . . . . ?
C9 C10 C11 C12 64.9(8) . . . . ?
C10 C11 C12 C7 -52.0(8) . . . . ?
C12 C7 C8 N4 177.0(6) . . . . ?
C12 C7 C8 C9 -5.3(10) . . . . ?
C13 C14 C15 C16 -2.8(11) . . . . ?
C14 C13 C18 C17 -17.7(10) . . . . ?
C14 C15 C16 C17 39.1(9) . . . . ?
C15 C16 C17 C18 -66.8(8) . . . . ?
C16 C17 C18 C13 53.5(8) . . . . ?
C18 C13 C14 N6 170.8(7) . . . . ?
C18 C13 C14 C15 -7.8(11) . . . . ?
C19 N13 C23 C22 1.5(10) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C19 C20 B1 O1 -138.5(6) . . . . ?
C19 C20 B1 O3 -17.2(9) . . . . ?
C19 C20 B1 O5 103.0(7) . . . . ?
C20 C21 C22 C23 1.3(13) . . . . ?
C21 C20 B1 O1 45.2(9) . . . . ?
C21 C20 B1 O3 166.6(7) . . . . ?
C21 C20 B1 O5 -73.2(9) . . . . ?
C21 C22 C23 N13 -1.7(12) . . . . ?
C23 N13 C19 C20 -1.0(9) . . . . ?
C24 C25 C26 C27 0.4(11) . . . . ?
C25 C24 C29 C28 1.2(10) . . . . ?
C25 C24 B2 O2 137.9(7) . . . . ?
C25 C24 B2 O4 18.3(9) . . . . ?
C25 C24 B2 O6 -103.3(8) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C25 C26 C27 C30 -178.2(6) . . . . ?
C26 C27 C28 C29 -1.2(10) . . . . ?
C26 C27 C30 C31 -83.1(9) . . . . ?
C27 C28 C29 C24 0.1(10) . . . . ?
C27 C30 C31 C32 -80.7(10) . . . . ?
C27 C30 C31 C36 101.5(10) . . . . ?
C28 C27 C30 C31 97.8(8) . . . . ?
C29 C24 C25 C26 -1.4(10) . . . . ?
C29 C24 B2 O2 -43.4(8) . . . . ?
C29 C24 B2 O4 -162.9(6) . . . . ?
C29 C24 B2 O6 75.5(8) . . . . ?
C30 C27 C28 C29 177.9(6) . . . . ?
C30 C31 C32 C33 -178.5(9) . . . . ?
C30 C31 C36 C35 178.4(9) . . . . ?
C31 C32 C33 C34 1.9(17) . . . . ?
C32 C31 C36 C35 0.5(16) . . . . ?
C32 C33 C34 C35 -3.1(16) . . . . ?
C32 C33 C34 B3 175.7(9) . . . . ?
C33 C34 C35 C36 2.9(16) . . . . ?
C33 C34 B3 O7 19.1(13) . . . . ?
C33 C34 B3 O9 135.7(9) . . . . ?
C33 C34 B3 O11 -105.6(10) . . . . ?
C34 C35 C36 C31 -1.8(18) . . . . ?
C35 C34 B3 O7 -162.2(9) . . . . ?
C35 C34 B3 O9 -45.5(11) . . . . ?
C35 C34 B3 O11 73.1(10) . . . . ?
C36 C31 C32 C33 -0.6(15) . . . . ?
C37 C38 C39 C40 3.6(12) . . . . ?
C38 C37 C42 C41 13.1(13) . . . . ?
C38 C39 C40 C41 -29.8(15) . . . . ?
C39 C40 C41 C42 51.5(16) . . . . ?
C40 C41 C42 C37 -40.4(14) . . . . ?
C42 C37 C38 N8 -176.3(9) . . . . ?
C42 C37 C38 C39 3.2(14) . . . . ?
C43 C44 C45 C46 -16.5(10) . . . . ?
C44 C43 C48 C47 -13.9(11) . . . . ?
C44 C45 C46 C47 46.8(10) . . . . ?
C45 C46 C47 C48 -62.9(11) . . . . ?
C46 C47 C48 C43 43.3(10) . . . . ?
C48 C43 C44 N10 -177.2(8) . . . . ?
C48 C43 C44 C45 1.8(11) . . . . ?
C49 C50 C51 C52 7.5(14) . . . . ?
C50 C49 C54 C53 5.0(13) . . . . ?
C50 C51 C52 C53 -26.8(19) . . . . ?
C51 C52 C53 C54 37(2) . . . . ?
C52 C53 C54 C49 -23.5(19) . . . . ?
C54 C49 C50 N12 -176.6(8) . . . . ?
C54 C49 C50 C51 1.8(13) . . . . ?
C55 N14 C59 C58 0.9(10) . . . . ?
C55 C56 C57 C58 0.2(11) . . . . ?
C55 C56 B4 O8 126.4(8) . . . . ?
C55 C56 B4 O10 9.0(9) . . . . ?
C55 C56 B4 O12 -107.7(8) . . . . ?
C56 C57 C58 C59 0.4(13) . . . . ?
C57 C56 B4 O8 -56.0(10) . . . . ?
C57 C56 B4 O10 -173.5(7) . . . . ?
C57 C56 B4 O12 69.9(10) . . . . ?
C57 C58 C59 N14 -0.9(12) . . . . ?
C59 N14 C55 C56 -0.3(10) . . . . ?
C60 C61 C62 C63 23.8(9) . . . . ?
C61 C60 C65 C64 16.1(9) . . . . ?
C61 C62 C63 C64 -48.7(9) . . . . ?
C62 C63 C64 C65 60.0(9) . . . . ?
C63 C64 C65 C60 -40.6(9) . . . . ?
C65 C60 C61 N18 170.6(6) . . . . ?
C65 C60 C61 C62 -9.1(10) . . . . ?
C66 C67 C68 C69 -9.0(9) . . . . ?
C67 C66 C71 C70 -7.0(9) . . . . ?
C67 C68 C69 C70 45.1(9) . . . . ?
C68 C69 C70 C71 -64.3(9) . . . . ?
C69 C70 C71 C66 42.3(9) . . . . ?
C71 C66 C67 N16 171.5(6) . . . . ?
C71 C66 C67 C68 -9.6(10) . . . . ?
C72 C73 C74 C75 14.8(10) . . . . ?
C73 C72 C77 C76 19.7(9) . . . . ?
C73 C74 C75 C76 -35.6(12) . . . . ?
C74 C75 C76 C77 52.5(14) . . . . ?
C75 C76 C77 C72 -41.7(12) . . . . ?
C77 C72 C73 N20 173.8(6) . . . . ?
C77 C72 C73 C74 -8.2(9) . . . . ?
C78 N27 C82 C81 -0.9(10) . . . . ?
C78 C79 C80 C81 -0.8(10) . . . . ?
C78 C79 B1A O13 143.8(6) . . . . ?
C78 C79 B1A O15 25.8(9) . . . . ?
C78 C79 B1A O17 -96.6(7) . . . . ?
C79 C80 C81 C82 0.1(11) . . . . ?
C80 C79 B1A O13 -34.8(9) . . . . ?
C80 C79 B1A O15 -152.8(6) . . . . ?
C80 C79 B1A O17 84.8(8) . . . . ?
C80 C81 C82 N27 0.8(11) . . . . ?
C82 N27 C78 C79 0.1(10) . . . . ?
C83 C84 C85 C86 0.9(13) . . . . ?
C84 C83 C88 C87 -4.0(14) . . . . ?
C84 C83 B2A O14 65.3(9) . . . . ?
C84 C83 B2A O16 -174.1(7) . . . . ?
C84 C83 B2A O18 -53.0(9) . . . . ?
C84 C85 C86 C87 -4.7(13) . . . . ?
C84 C85 C86 C89 176.8(7) . . . . ?
C85 C86 C87 C88 4.1(14) . . . . ?
C85 C86 C89 C90 115.1(9) . . . . ?
C86 C87 C88 C83 0.3(16) . . . . ?
C86 C89 C90 C91 -91.9(9) . . . . ?
C86 C89 C90 C95 90.0(9) . . . . ?
C87 C86 C89 C90 -63.3(11) . . . . ?
C88 C83 C84 C85 3.4(12) . . . . ?
C88 C83 B2A O14 -113.5(8) . . . . ?
C88 C83 B2A O16 7.1(11) . . . . ?
C88 C83 B2A O18 128.2(8) . . . . ?
C89 C86 C87 C88 -177.4(8) . . . . ?
C89 C90 C91 C92 -176.9(7) . . . . ?
C89 C90 C95 C94 176.5(7) . . . . ?
C90 C91 C92 C93 -0.3(12) . . . . ?
C91 C90 C95 C94 -1.5(11) . . . . ?
C91 C92 C93 C94 -0.3(11) . . . . ?
C91 C92 C93 B3A 176.1(7) . . . . ?
C92 C93 C94 C95 0.0(12) . . . . ?
C92 C93 B3A O19 -106.7(8) . . . . ?
C92 C93 B3A O21 10.2(10) . . . . ?
C92 C93 B3A O23 130.6(8) . . . . ?
C93 C94 C95 C90 1.0(12) . . . . ?
C94 C93 B3A O19 69.6(9) . . . . ?
C94 C93 B3A O21 -173.5(7) . . . . ?
C94 C93 B3A O23 -53.1(10) . . . . ?
C95 C90 C91 C92 1.2(11) . . . . ?
C96 C97 C98 C99 -17.9(9) . . . . ?
C97 C96 C101 C100 -13.3(11) . . . . ?
C97 C98 C99 C100 48.8(8) . . . . ?
C98 C99 C100 C101 -64.0(8) . . . . ?
C99 C100 C101 C96 44.1(9) . . . . ?
C101 C96 C97 N22 179.0(7) . . . . ?
C101 C96 C97 C98 0.0(11) . . . . ?
C102 C103 C104 C105 -8.5(14) . . . . ?
C103 C102 C107 C106 -8.2(13) . . . . ?
C103 C104 C105 C106 28.0(18) . . . . ?
C104 C105 C106 C107 -40(2) . . . . ?
C105 C106 C107 C102 27.3(17) . . . . ?
C107 C102 C103 N24 174.0(9) . . . . ?
C107 C102 C103 C104 0.4(14) . . . . ?
C108 C109 C110 C111 -12.5(11) . . . . ?
C109 C108 C113 C112 -14.4(12) . . . . ?
C109 C110 C111 C112 44.9(10) . . . . ?
C110 C111 C112 C113 -64.3(10) . . . . ?
C111 C112 C113 C108 45.5(11) . . . . ?
C113 C108 C109 N26 178.4(8) . . . . ?
C113 C108 C109 C110 -2.4(13) . . . . ?
C114 N28 C118 C117 -0.4(11) . . . . ?
C114 C115 C116 C117 -0.5(11) . . . . ?
C114 C115 B4A O20 -170.7(7) . . . . ?
C114 C115 B4A O22 73.2(9) . . . . ?
C114 C115 B4A O24 -47.0(10) . . . . ?
C115 C116 C117 C118 -0.2(12) . . . . ?
C116 C115 B4A O20 5.8(11) . . . . ?
C116 C115 B4A O22 -110.3(9) . . . . ?
C116 C115 B4A O24 129.5(8) . . . . ?
C116 C117 C118 N28 0.7(12) . . . . ?
C118 N28 C114 C115 -0.4(11) . . . . ?
B1 O1 N1 Fe1 11.9(7) . . . . ?
B1 O1 N1 C1 -160.1(6) . . . . ?
B1 O3 N3 Fe1 12.3(7) . . . . ?
B1 O3 N3 C7 -160.5(6) . . . . ?
B1 O5 N5 Fe1 12.6(7) . . . . ?
B1 O5 N5 C13 -153.9(6) . . . . ?
B1 C20 C21 C22 175.8(7) . . . . ?
B2 O2 N2 Fe1 12.0(7) . . . . ?
B2 O2 N2 C2 -155.2(6) . . . . ?
B2 O4 N4 Fe1 11.7(7) . . . . ?
B2 O4 N4 C8 -156.3(6) . . . . ?
B2 O6 N6 Fe1 10.5(7) . . . . ?
B2 O6 N6 C14 -161.4(6) . . . . ?
B2 C24 C25 C26 177.4(7) . . . . ?
B2 C24 C29 C28 -177.7(6) . . . . ?
B3 O7 N7 Fe2 -13.2(11) . . . . ?
B3 O7 N7 C37 162.7(9) . . . . ?
B3 O9 N9 Fe2 -6.0(10) . . . . ?
B3 O9 N9 C43 170.0(7) . . . . ?
B3 O11 N11 Fe2 -2.5(10) . . . . ?
B3 O11 N11 C49 172.8(7) . . . . ?
B3 C34 C35 C36 -175.9(10) . . . . ?
B4 O8 N8 Fe2 -1.9(10) . . . . ?
B4 O8 N8 C38 174.3(7) . . . . ?
B4 O10 N10 Fe2 -8.6(10) . . . . ?
B4 O10 N10 C44 170.4(7) . . . . ?
B4 O12 N12 Fe2 -13.8(11) . . . . ?
B4 O12 N12 C50 164.9(8) . . . . ?
B4 C56 C57 C58 -177.5(7) . . . . ?
B1A O13 N15 Fe3 10.6(7) . . . . ?
B1A O13 N15 C66 -156.9(6) . . . . ?
B1A O15 N17 Fe3 11.4(7) . . . . ?
B1A O15 N17 C60 -153.1(6) . . . . ?
B1A O17 N19 Fe3 10.7(6) . . . . ?
B1A O17 N19 C72 -160.6(5) . . . . ?
B1A C79 C80 C81 177.8(7) . . . . ?
B2A O14 N16 Fe3 12.8(7) . . . . ?
B2A O14 N16 C67 -155.3(6) . . . . ?
B2A O16 N18 Fe3 9.8(7) . . . . ?
B2A O16 N18 C61 -160.9(6) . . . . ?
B2A O18 N20 Fe3 13.4(7) . . . . ?
B2A O18 N20 C73 -153.2(6) . . . . ?
B2A C83 C84 C85 -175.5(8) . . . . ?
B2A C83 C88 C87 174.9(9) . . . . ?
B3A O19 N23 Fe4 8.6(10) . . . . ?
B3A O19 N23 C102 -168.4(8) . . . . ?
B3A O21 N21 Fe4 10.0(11) . . . . ?
B3A O21 N21 C96 -167.4(8) . . . . ?
B3A O23 N25 Fe4 10.1(11) . . . . ?
B3A O23 N25 C108 -166.3(8) . . . . ?
B3A C93 C94 C95 -176.5(7) . . . . ?
B4A O20 N24 Fe4 10.4(11) . . . . ?
B4A O20 N24 C103 -166.7(8) . . . . ?
B4A O22 N22 Fe4 7.0(9) . . . . ?
B4A O22 N22 C97 -168.3(7) . . . . ?
B4A O24 N26 Fe4 7.6(10) . . . . ?
B4A O24 N26 C109 -172.2(8) . . . . ?
B4A C115 C116 C117 -177.1(8) . . . . ?
C219 O204 C221 C224 150.3(14) . . . . ?
C219 O204 C221 C225 -90.2(14) . . . . ?
C221 O204 C219 C212 -60.6(15) . . . . ?
C221 O204 C219 C218 177.4(12) . . . . ?
F7 B6 F8A F6A -45.1(6) . . . . ?
F7 B6 F6A F8A 123.9(8) . . . . ?
F8 B6 F8A F6A -142.5(8) . . . . ?
F8 B6 F6A F8A 37.4(8) . . . . ?
F5 B6 F8A F6A 143.9(11) . . . . ?
F5 B6 F6A F8A -151.6(9) . . . . ?
F6 B6 F8A F6A 55.9(6) . . . . ?
F6 B6 F6A F8A -63.9(7) . . . . ?
C25S C24S O0AA C21S 127(3) . . . . ?
C24S O0AA C21S C23S -120(4) . . . . ?
C24S O0AA C21S C22S 130(3) . . . . ?
C26S C24S O0AA C21S -93(4) . . . . ?
F5A B6 F8A F6A 120.9(8) . . . . ?
F5A B6 F6A F8A -88.0(9) . . . . ?
F7A B6 F8A F6A -127.0(8) . . . . ?
F7A B6 F6A F8A 95.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/DMSo / isopropyl ether '
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1511095'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C244 H264 B16 Fe8 N56 O56 Pd2, 4(B F4)'
_chemical_formula_sum            'C244 H264 B20 F16 Fe8 N56 O56 Pd2'
_chemical_formula_weight         6056.90
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 '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                   20.6996(19)
_cell_length_b                   21.9894(10)
_cell_length_c                   23.0916(12)
_cell_angle_alpha                96.416(4)
_cell_angle_beta                 91.400(6)
_cell_angle_gamma                109.195(6)
_cell_volume                     9843.2(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      73.5300
_cell_measurement_theta_min      3.8750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 11 6 0.1744
-5 13 -8 0.1271
-1 9 -12 0.1177
7 -5 -12 0.1358
3 -11 11 0.0510
-1 2 14 0.0768
-10 6 -10 0.1787
7 -6 -11 0.1431
8 -6 11 0.0958
12 -1 6 0.1189
1 9 9 0.0869
11 3 -2 0.1117
12 0 -5 0.1083
-8 -7 -4 0.2323
-12 -2 3 0.2308
-2 -6 13 0.0882
2 -4 -14 0.1380
-3 -1 -14 0.1452
-13 8 1 0.2005

_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.177
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
-8.8224 10.8140 6.4287 -0.3592 -0.1073 0.9271
-4.6152 12.6690 -8.2322 -0.9531 -0.2829 0.1071
-0.9435 9.1009 -12.4495 -0.9054 -0.2684 -0.3289
7.3996 -5.1138 -11.9339 -0.1304 -0.0380 -0.9907
2.9192 -11.2250 10.5179 0.9534 0.2828 0.1053
-1.4373 2.1384 14.4761 0.2862 0.4663 0.8370
-9.5875 6.5000 -9.9999 -0.5221 -0.8529 0.0001
7.2810 -6.3232 -11.4415 -0.0378 -0.0603 -0.9975
8.4784 -5.5688 11.3034 0.5178 0.8457 0.1288
11.9939 -1.0176 6.0043 0.0212 1.0225 -0.1192
0.9967 8.9911 9.0038 -0.3431 0.6214 0.6829
10.9919 2.9943 -1.9979 -0.4368 0.7745 -0.3715
11.9922 -0.0039 -4.9989 -0.3455 0.6604 -0.6426
-7.9928 -6.9907 -4.0036 0.4745 -0.8811 -0.1449
-11.9916 -1.9943 2.9981 0.4179 -0.7830 0.4836
-1.9948 -6.0161 13.0029 0.7751 0.1632 0.5428
1.9988 -3.9859 -14.0042 -0.1653 -0.4586 -0.8856
-2.9994 -0.9807 -14.0050 -0.2699 -0.7292 -0.6348
-12.9954 8.0122 0.9982 -0.2572 -0.6631 0.7083

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.928
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_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                18393
_reflns_number_total             39518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.280
_refine_diff_density_min         -3.570
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         39511
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.2287
_refine_ls_R_factor_gt           0.1499
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2913
_refine_ls_wR_factor_ref         0.3359
_refine_special_details          ', Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H15C(0.5) H15D(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) H69D(0.5) C70(0.5) H70A(0.5) H70B(0.5) C71(0.5)
 H71A(0.5) H71B(0.5) H72C(0.5) H72D(0.5) H72A(0.5) H72B(0.5) H11E(0.5)
 H11F(0.5) H11G(0.5) H11H(0.5) C114(0.5) H11I(0.5) H11J(0.5) C115(0.5)
 H11K(0.5) H11L(0.5) H11O(0.5) H11P(0.5) H11M(0.5) H11N(0.5) C16A(0.5)
 H16C(0.5) H16D(0.5) C17A(0.5) H17C(0.5) H17D(0.5) C71A(0.5) H71C(0.5)
 H71D(0.5) C70A(0.5) H70C(0.5) H70D(0.5) C12(0.5) H12A(0.5) H12B(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5)
 Fixed Uiso: H0AA(0.093) H0AB(0.093) H3A(0.101) H3B(0.101) H3AA(0.1) H3AB(0.1)
 H3CA(0.107) H4A(0.119) H4B(0.119) H5A(0.114) H5B(0.114) H6A(0.087) H6B(0.087)
 H9A(0.082) H9B(0.082) H10A(0.099) H10B(0.099) H11A(0.094) H11B(0.094)
 H15A(0.127) H15B(0.127) H15C(0.127) H15D(0.127) H16A(0.122) H16B(0.122)
 H17A(0.107) H17B(0.107) H18A(0.143) H18B(0.143) H18C(0.143) H18D(0.143)
 H19(0.068) H21(0.087) H22(0.083) H23(0.085) H25(0.095) H26(0.097) H28(0.121)
 H29(0.096) H35A(0.094) H35B(0.094) H36A(0.143) H36B(0.143) H37A(0.137)
 H37B(0.137) H38A(0.102) H38B(0.102) H41A(0.089) H41B(0.089) H42A(0.096)
 H42B(0.096) H43A(0.086) H43B(0.086) H46A(0.123) H46B(0.123) H47A(0.148)
 H47B(0.148) H48A(0.131) H48B(0.131) H49A(0.107) H49B(0.107) H52(0.163)
 H51(0.163) H55(0.163) H54(0.163) H56(0.075) H58(0.089) H59(0.089) H60(0.077)
 H69A(0.127) H69B(0.127) H69C(0.127) H69D(0.127) H70A(0.094) H70B(0.094)
 H71A(0.128) H71B(0.128) H72C(0.131) H72D(0.131) H72A(0.131) H72B(0.131)
 H75A(0.079) H75B(0.079) H76A(0.098) H76B(0.098) H77A(0.083) H77B(0.083)
 H78A(0.073) H78B(0.073) H79(0.079) H81(0.095) H82(0.105) H83(0.088) H85(0.136)
 H86(0.122) H88(0.132) H89(0.115) H90A(0.137) H90B(0.137) H91A(0.151)
 H91B(0.151) H92A(0.129) H92B(0.129) H94(0.112) H95(0.115) H97(0.092)
 H98(0.082) H10C(0.089) H10D(0.089) H10E(0.091) H10F(0.091) H10G(0.105)
 H10H(0.105) H10I(0.099) H10J(0.099) H10K(0.108) H10L(0.108) H10M(0.144)
 H10N(0.144) H10O(0.123) H10P(0.123) H11C(0.112) H11D(0.112) H11E(0.095)
 H11F(0.095) H11G(0.095) H11H(0.095) H11I(0.08) H11J(0.08) H11K(0.086)
 H11L(0.086) H11O(0.099) H11P(0.099) H11M(0.099) H11N(0.099) H117(0.095)
 H119(0.093) H120(0.089) H16C(0.122) H16D(0.122) H17C(0.107) H17D(0.107)
 H71C(0.128) H71D(0.128) H70C(0.094) H70D(0.094) H12A(0.086) H12B(0.086)
 H1AA(0.08) H1AB(0.08) H32A(0.143) H32B(0.143) H31A(0.123) H31B(0.123)
 H30A(0.136) H30B(0.136) F1(0.08) F3(0.08) B9(0.08) F4(0.08) F2(0.08) F7(0.08)
 F6(0.08) F5(0.08) F8(0.08)
 Fixed X: H0AA(1.105) H0AB(1.1407) H3A(0.5453) H3B(0.4675) H3AA(0.7419)
 H3AB(0.7496) H3CA(1.395) H4A(0.5262) H4B(0.5888) H5A(0.4538) H5B(0.5159)
 H6A(0.4957) H6B(0.5734) H9A(0.6904) H9B(0.628) H10A(0.6568) H10B(0.7283)
 H11A(0.6778) H11B(0.6348) H15A(0.3117) H15B(0.324) H15C(0.2976) H15D(0.3305)
 H16A(0.2112) H16B(0.2307) H17A(0.2128) H17B(0.251) H18A(0.334) H18B(0.3039)
 H18C(0.3364) H18D(0.287) H19(0.6068) H21(0.4034) H22(0.4163) H23(0.5217)
 H25(0.5315) H26(0.5244) H28(0.4521) H29(0.4602) H35A(0.8852) H35B(0.9318)
 H36A(0.8457) H36B(0.8184) H37A(0.7396) H37B(0.7403) H38A(0.7709) H38B(0.7318)
 H41A(1.1421) H41B(1.1187) H42A(1.0418) H42B(1.0243) H43A(0.9374) H43B(0.986)
 H46A(1.0307) H46B(1.0042) H47A(0.8992) H47B(0.9556) H48A(0.9384) H48B(0.8715)
 H49A(0.8149) H49B(0.8541) H52(0.7144) H51(0.8065) H55(0.6747) H54(0.5826)
 H56(1.1861) H58(1.0667) H59(1.1628) H60(1.2642) H69A(0.8946) H69B(0.9478)
 H69C(0.9345) H69D(0.8908) H70A(0.9686) H70B(0.8898) H71A(0.9476) H71B(0.8897)
 H72C(0.8423) H72D(0.8998) H72A(0.8467) H72B(0.8795) H75A(0.5681) H75B(0.5979)
 H76A(0.4861) H76B(0.4796) H77A(0.4701) H77B(0.5473) H78A(0.5521) H78B(0.5038)
 H79(0.6803) H81(0.676) H82(0.6436) H83(0.6468) H85(0.6724) H86(0.6848)
 H88(0.89) H89(0.8742) H90A(0.7052) H90B(0.758) H91A(0.7091) H91B(0.6835)
 H92A(0.7628) H92B(0.8218) H94(0.9526) H95(0.8646) H97(0.8371) H98(0.914)
 H10C(1.1042) H10D(1.1692) H10E(1.1065) H10F(1.0835) H10G(0.9882) H10H(0.9921)
 H10I(1.0119) H10J(0.9534) H10K(1.3265) H10L(1.3147) H10M(1.3543) H10N(1.2846)
 H10O(1.2783) H10P(1.2878) H11C(1.1722) H11D(1.1725) H11E(1.1085) H11F(1.0699)
 H11G(1.0447) H11H(1.1161) H11I(0.9641) H11J(1.0082) H11K(0.9333) H11L(0.928)
 H11O(0.9199) H11P(0.9735) H11M(0.9568) H11N(0.9205) H117(1.2428) H119(1.318)
 H120(1.3989) H16C(0.2324) H16D(0.2286) H17C(0.2339) H17D(0.3033) H71C(0.9637)
 H71D(0.9765) H70C(0.994) H70D(0.985) H12A(1.0154) H12B(0.9376) H1AA(1.0607)
 H1AB(1.0347) H32A(0.5252) H32B(0.5016) H31A(0.5235) H31B(0.4504) H30A(0.5559)
 H30B(0.4855)
 Fixed Y: H0AA(0.3296) H0AB(0.3123) H3A(0.3566) H3B(0.3373) H3AA(0.7597)
 H3AB(0.6961) H3CA(0.0298) H4A(0.3237) H4B(0.3894) H5A(0.3868) H5B(0.4016)
 H6A(0.4979) H6B(0.5) H9A(0.5838) H9B(0.5838) H10A(0.693) H10B(0.6807)
 H11A(0.7256) H11B(0.7408) H15A(0.4334) H15B(0.5037) H15C(0.4308) H15D(0.4885)
 H16A(0.4692) H16B(0.4442) H17A(0.5359) H17B(0.5716) H18A(0.6254) H18B(0.5769)
 H18C(0.6255) H18D(0.5556) H19(0.7263) H21(0.6837) H22(0.7702) H23(0.8306)
 H25(0.4321) H26(0.3466) H28(0.2139) H29(0.2976) H35A(0.0205) H35B(0.0889)
 H36A(0.1091) H36B(0.0321) H37A(0.0218) H37B(0.0828) H38A(0.1517) H38B(0.0873)
 H41A(0.4251) H41B(0.39) H42A(0.4452) H42B(0.4011) H43A(0.3581) H43B(0.3641)
 H46A(0.0448) H46B(-0.0029) H47A(-0.0535) H47B(-0.0516) H48A(0.0395) H48B(-
 0.0238) H49A(0.0163) H49B(0.0797) H52(0.2688) H51(0.2638) H55(0.1292)
 H54(0.1341) H56(0.16) H58(0.0338) H59(0.0049) H60(0.0538) H69A(0.4402)
 H69B(0.5048) H69C(0.4788) H69D(0.4487) H70A(0.5033) H70B(0.4917) H71A(0.599)
 H71B(0.5304) H72C(0.6142) H72D(0.6458) H72A(0.5976) H72B(0.6497) H75A(0.2993)
 H75B(0.3087) H76A(0.2857) H76B(0.3298) H77A(0.3778) H77B(0.3824) H78A(0.48)
 H78B(0.4488) H79(0.7126) H81(0.6725) H82(0.7643) H83(0.8348) H85(0.2696)
 H86(0.175) H88(0.2565) H89(0.3449) H90A(0.095) H90B(0.0703) H91A(0.1711)
 H91B(0.0991) H92A(0.1744) H92B(0.1864) H94(0.1948) H95(0.1937) H97(0.0087)
 H98(0.0062) H10C(0.1999) H10D(0.2481) H10E(0.3106) H10F(0.2985) H10G(0.2171)
 H10H(0.2851) H10I(0.2538) H10J(0.1914) H10K(0.178) H10L(0.102) H10M(0.1442)
 H10N(0.0834) H10O(0.171) H10P(0.2162) H11C(0.1773) H11D(0.1048) H11E(-0.1092)
 H11F(-0.0938) H11G(-0.1028) H11H(-0.0953) H11I(-0.1511) H11J(-0.1953) H11K(-
 0.1508) H11L(-0.1978) H11O(-0.0854) H11P(-0.1064) H11M(-0.0922) H11N(-0.0963)
 H117(0.1355) H119(0.0403) H120(0.0797) H16C(0.5028) H16D(0.4768) H17C(0.5826)
 H17D(0.6039) H71C(0.6134) H71D(0.6169) H70C(0.5399) H70D(0.5898) H12A(-0.1562)
 H12B(-0.1912) H1AA(-0.1557) H1AB(-0.1951) H32A(0.127) H32B(0.1893)
 H31A(0.1415) H31B(0.1382) H30A(0.2549) H30B(0.2545)
 Fixed Z: H0AA(0.0431) H0AB(0.0983) H3A(0.7196) H3B(0.7375) H3AA(0.6157)
 H3AB(0.6386) H3CA(0.2044) H4A(0.8194) H4B(0.816) H5A(0.8451) H5B(0.893)
 H6A(0.8679) H6B(0.8614) H9A(0.5694) H9B(0.5272) H10A(0.543) H10B(0.5351)
 H11A(0.7015) H11B(0.6498) H15A(0.5622) H15B(0.5429) H15C(0.5757) H15D(0.5373)
 H16A(0.5683) H16B(0.6267) H17A(0.6575) H17B(0.6057) H18A(0.6706) H18B(0.7176)
 H18C(0.6932) H18D(0.7053) H19(0.8411) H21(0.8279) H22(0.9043) H23(0.9451)
 H25(0.471) H26(0.3955) H28(0.5031) H29(0.5789) H35A(-0.0848) H35B(-0.1024)
 H36A(-0.1417) H36B(-0.1545) H37A(-0.0957) H37B(-0.1276) H38A(-0.0459) H38B(-
 0.0179) H41A(0.1038) H41B(0.1607) H42A(0.1338) H42B(0.0718) H43A(0.1237)
 H43B(0.1805) H46A(0.2101) H46B(0.1501) H47A(0.1855) H47B(0.2348) H48A(0.2859)
 H48B(0.2799) H49A(0.2147) H49B(0.2599) H52(0.288) H51(0.2331) H55(0.1126)
 H54(0.1675) H56(0.0784) H58(-0.0516) H59(-0.0778) H60(-0.0295) H69A(1.0158)
 H69B(0.9964) H69C(0.9872) H69D(1.04) H70A(1.0915) H70B(1.1037) H71A(1.1386)
 H71B(1.1199) H72C(1.1099) H72D(1.0662) H72A(1.1156) H72B(1.0721) H75A(0.9412)
 H75B(1.0074) H76A(1.0151) H76B(0.9661) H77A(1.0622) H77B(1.079) H78A(1.0562)
 H78B(0.9979) H79(0.9395) H81(1.1034) H82(1.1312) H83(1.0653) H85(0.8364)
 H86(0.7873) H88(0.8182) H89(0.8703) H90A(0.7528) H90B(0.7157) H91A(0.689)
 H91B(0.6552) H92A(0.6002) H92B(0.6512) H94(0.493) H95(0.5543) H97(0.5755)
 H98(0.5045) H10C(0.1992) H10D(0.2394) H10E(0.2802) H10F(0.2122) H10G(0.2281)
 H10H(0.2633) H10I(0.3508) H10J(0.3172) H10K(0.4407) H10L(0.4261) H10M(0.5272)
 H10N(0.5209) H10O(0.5913) H10P(0.5401) H11C(0.5511) H11D(0.5522) H11E(0.287)
 H11F(0.2322) H11G(0.2354) H11H(0.2683) H11I(0.2586) H11J(0.2734) H11K(0.275)
 H11L(0.3246) H11O(0.3639) H11P(0.4012) H11M(0.405) H11N(0.342) H117(0.1694)
 H119(0.2751) H120(0.1216) H16C(0.5543) H16D(0.6162) H17C(0.6285) H17D(0.595)
 H71C(1.1302) H71D(1.062) H70C(1.091) H70D(1.0481) H12A(0.3706) H12B(0.3452)
 H1AA(0.3373) H1AB(0.2733) H32A(0.2393) H32B(0.2339) H31A(0.3397) H31B(0.3128)
 H30A(0.3626) H30B(0.3315)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.67035(5) 0.83887(4) 0.93230(4) 0.0631(3) Uani 1 1 d . . . . .
Fe1 Fe 0.50051(11) 0.53521(9) 0.68071(7) 0.0618(5) Uani 1 1 d . . . . .
Fe2 Fe 0.93441(11) 0.15316(8) 0.09018(8) 0.0638(5) Uani 1 1 d . . . . .
Fe3 Fe 0.72618(10) 0.49843(8) 0.94046(7) 0.0597(5) Uani 1 1 d . . . . .
Fe4 Fe 1.10539(12) 0.09252(9) 0.35897(8) 0.0697(6) Uani 1 1 d . . . . .
O1 O 0.5207(5) 0.5893(4) 0.8026(3) 0.087(3) Uani 1 1 d . . . . .
O2 O 0.4907(7) 0.4032(5) 0.6397(4) 0.128(5) Uani 1 1 d . . . . .
O3 O 0.5513(6) 0.6701(4) 0.7347(4) 0.113(4) Uani 1 1 d . . . . .
O4 O 0.5575(5) 0.4836(4) 0.5822(4) 0.087(3) Uani 1 1 d . . . . .
O5 O 0.4352(6) 0.6135(6) 0.7511(4) 0.118(4) Uani 1 1 d . . . . .
O6 O 0.4366(5) 0.4491(5) 0.5748(4) 0.106(4) Uani 1 1 d . . . . .
O7 O 0.7995(6) 0.1679(6) 0.0746(4) 0.109(4) Uani 1 1 d . . . . .
O8 O 0.9941(5) 0.0913(5) 0.0005(4) 0.090(3) Uani 1 1 d . . . . .
O9 O 0.8742(5) 0.2415(4) 0.1507(4) 0.081(3) Uani 1 1 d . . . . .
O10 O 1.0431(6) 0.0988(6) 0.0958(5) 0.111(4) Uani 1 1 d . . . . .
O11 O 0.8228(5) 0.1291(5) 0.1667(5) 0.104(4) Uani 1 1 d . . . . .
O12 O 1.0704(5) 0.1937(5) 0.0475(5) 0.110(3) Uani 1 1 d . U . . .
O14 O 0.5923(7) 0.2095(7) 0.2720(6) 0.141(5) Uani 1 1 d D U . . .
O15 O 0.7474(5) 0.6085(4) 1.0303(4) 0.083(3) Uani 1 1 d . . . . .
O16 O 0.8206(5) 0.4261(5) 0.9211(4) 0.084(3) Uani 1 1 d . . . . .
O17 O 0.7191(4) 0.6272(3) 0.9328(3) 0.066(2) Uani 1 1 d . . . . .
O18 O 0.7349(5) 0.4095(4) 0.8408(3) 0.077(3) Uani 1 1 d . . . . .
O19 O 0.6312(4) 0.5599(3) 0.9892(3) 0.0588(19) Uani 1 1 d . . . . .
O20 O 0.7041(5) 0.3607(4) 0.9311(4) 0.083(3) Uani 1 1 d . . . . .
O21 O 1.0661(6) 0.1245(6) 0.4754(4) 0.101(3) Uani 1 1 d . . . . .
O22 O 1.2443(6) 0.0959(6) 0.3338(4) 0.103(3) Uani 1 1 d . . . . .
O23 O 0.9914(6) 0.1327(6) 0.3958(5) 0.121(5) Uani 1 1 d . . . . .
O24 O 1.1902(6) 0.1440(4) 0.2652(4) 0.102(4) Uani 1 1 d . . . . .
O25 O 0.9865(6) 0.0287(5) 0.4200(4) 0.108(4) Uani 1 1 d . . . . .
O26 O 1.1585(5) 0.0286(4) 0.2639(4) 0.094(3) Uani 1 1 d . . . . .
O27 O 0.8022(6) 0.1569(5) 0.7643(5) 0.102(4) Uani 1 1 d . . . . .
O28 O 0.7900(5) 0.0948(4) 0.6081(4) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.5184(6) 0.5371(5) 0.7627(3) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.4992(8) 0.4497(5) 0.6871(4) 0.099(4) Uani 1 1 d . . . . .
N3 N 0.5565(7) 0.6249(5) 0.6901(4) 0.088(4) Uani 1 1 d . . . . .
N4 N 0.5634(6) 0.5386(5) 0.6221(4) 0.071(3) Uani 1 1 d . . . . .
N5 N 0.4283(7) 0.5683(6) 0.7028(5) 0.102(5) Uani 1 1 d . . . . .
N6 N 0.4289(6) 0.4939(6) 0.6200(4) 0.087(4) Uani 1 1 d . . . . .
N7 N 0.8531(7) 0.1461(6) 0.0519(5) 0.110(5) Uani 1 1 d . . . . .
N8 N 0.9381(6) 0.1080(5) 0.0142(4) 0.073(3) Uani 1 1 d . . . . .
N9AA N 0.8803(6) 0.1149(5) 0.1509(5) 0.086(3) Uani 1 1 d . . . . .
N10 N 0.9855(6) 0.1046(6) 0.1205(5) 0.083(3) Uani 1 1 d . . . . .
N11 N 0.9312(6) 0.2355(5) 0.1260(5) 0.074(3) Uani 1 1 d . . . . .
N12 N 1.0174(6) 0.2108(5) 0.0749(6) 0.097(4) Uani 1 1 d . . . . .
N13 N 0.5842(6) 0.7891(5) 0.9000(4) 0.076(3) Uani 1 1 d . U . . .
N14 N 1.2391(6) 0.1117(4) 0.0307(4) 0.077(3) Uani 1 1 d . . . . .
N15 N 0.7700(6) 0.5579(5) 1.0062(5) 0.083(3) Uani 1 1 d . . . . .
N16 N 0.8092(6) 0.4787(5) 0.9521(5) 0.072(3) Uani 1 1 d . . . . .
N17 N 0.7246(5) 0.5697(4) 0.9030(4) 0.065(3) Uani 1 1 d . . . . .
N18 N 0.7252(6) 0.4667(4) 0.8597(4) 0.070(3) Uani 1 1 d . . . . .
N19 N 0.6427(5) 0.5023(4) 0.9736(4) 0.058(2) Uani 1 1 d . . . . .
N20 N 0.6803(6) 0.4101(4) 0.9511(4) 0.071(3) Uani 1 1 d . . . . .
N21 N 1.1161(6) 0.1213(5) 0.4418(4) 0.076(3) Uani 1 1 d . . . . .
N22 N 1.1976(8) 0.1015(6) 0.3772(5) 0.101(4) Uani 1 1 d . . . . .
N23 N 1.0405(7) 0.1372(6) 0.3568(5) 0.099(4) Uani 1 1 d . . . . .
N24 N 1.1347(6) 0.1454(5) 0.2983(4) 0.077(3) Uani 1 1 d . . . . .
N25 N 1.0340(6) 0.0251(6) 0.3779(5) 0.088(4) Uani 1 1 d . . . . .
N26 N 1.1089(6) 0.0208(5) 0.3038(5) 0.085(4) Uani 1 1 d . . . . .
N27 N 0.6628(5) 0.7797(4) 0.9942(4) 0.057(2) Uani 1 1 d . . . . .
N28 N 1.3168(5) 0.1083(4) 0.1355(4) 0.061(2) Uani 1 1 d . . . . .
C0AA C 1.1016(7) 0.3250(5) 0.0852(6) 0.078(4) Uani 1 1 d . . . . .
H0AA H 1.1050 0.3296 0.0431 0.093 Uiso 1 1 calc R . . . .
H0AB H 1.1407 0.3123 0.0983 0.093 Uiso 1 1 calc R . . . .
C1 C 0.5194(7) 0.4857(5) 0.7831(4) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.5132(8) 0.4333(6) 0.7369(5) 0.075(4) Uani 1 1 d . . . . .
C3 C 0.5141(8) 0.3694(6) 0.7464(5) 0.084(4) Uani 1 1 d . . . . .
H3A H 0.5453 0.3566 0.7196 0.101 Uiso 1 1 calc R . . . .
H3B H 0.4675 0.3373 0.7375 0.101 Uiso 1 1 calc R . . . .
C3AA C 0.7169(8) 0.7139(6) 0.6205(5) 0.083(4) Uani 1 1 d . . . . .
H3AA H 0.7419 0.7597 0.6157 0.100 Uiso 1 1 calc R . . . .
H3AB H 0.7496 0.6961 0.6386 0.100 Uiso 1 1 calc R . . . .
C3CA C 1.3639(8) 0.0522(6) 0.1977(6) 0.089(4) Uani 1 1 d . . . . .
H3CA H 1.3950 0.0298 0.2044 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5383(9) 0.3690(7) 0.8106(6) 0.099(5) Uani 1 1 d . . . . .
H4A H 0.5262 0.3237 0.8194 0.119 Uiso 1 1 calc R . . . .
H4B H 0.5888 0.3894 0.8160 0.119 Uiso 1 1 calc R . . . .
C5 C 0.5041(9) 0.4063(7) 0.8523(5) 0.095(5) Uani 1 1 d . . . . .
H5A H 0.4538 0.3868 0.8451 0.114 Uiso 1 1 calc R . . . .
H5B H 0.5159 0.4016 0.8930 0.114 Uiso 1 1 calc R . . . .
C6 C 0.5255(7) 0.4779(6) 0.8456(4) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.4957 0.4979 0.8679 0.087 Uiso 1 1 calc R . . . .
H6B H 0.5734 0.5000 0.8614 0.087 Uiso 1 1 calc R . . . .
C7 C 0.6088(7) 0.6453(6) 0.6573(5) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.6080(6) 0.5915(5) 0.6141(4) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.6550(7) 0.6043(6) 0.5644(5) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.6904 0.5838 0.5694 0.082 Uiso 1 1 calc R . . . .
H9B H 0.6280 0.5838 0.5272 0.082 Uiso 1 1 calc R . . . .
C10 C 0.6898(8) 0.6753(6) 0.5608(5) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.6568 0.6930 0.5430 0.099 Uiso 1 1 calc R . . . .
H10B H 0.7283 0.6807 0.5351 0.099 Uiso 1 1 calc R . . . .
C11 C 0.6585(7) 0.7109(6) 0.6607(5) 0.079(4) Uani 1 1 d . . . . .
H11A H 0.6778 0.7256 0.7015 0.094 Uiso 1 1 calc R . . . .
H11B H 0.6348 0.7408 0.6498 0.094 Uiso 1 1 calc R . . . .
C13 C 0.3751(8) 0.5531(7) 0.6696(6) 0.079(4) Uani 1 1 d . . . . .
C14 C 0.3744(7) 0.5065(8) 0.6202(5) 0.081(4) Uani 1 1 d . . . . .
C15 C 0.3154(8) 0.4786(9) 0.5766(6) 0.106(6) Uani 1 1 d D . . . .
H15A H 0.3117 0.4334 0.5622 0.127 Uiso 0.5 1 calc R . P A 1
H15B H 0.3240 0.5037 0.5429 0.127 Uiso 0.5 1 calc R . P A 1
H15C H 0.2976 0.4308 0.5757 0.127 Uiso 0.5 1 calc R . P B 2
H15D H 0.3305 0.4885 0.5373 0.127 Uiso 0.5 1 calc R . P B 2
C16 C 0.2463(18) 0.4787(14) 0.6010(16) 0.102(7) Uiso 0.5 1 d D . P C 1
H16A H 0.2112 0.4692 0.5683 0.122 Uiso 0.5 1 calc R . P C 1
H16B H 0.2307 0.4442 0.6267 0.122 Uiso 0.5 1 calc R . P C 1
C17 C 0.2536(16) 0.5422(13) 0.6344(13) 0.089(6) Uiso 0.5 1 d D . P C 1
H17A H 0.2128 0.5359 0.6575 0.107 Uiso 0.5 1 calc R . P C 1
H17B H 0.2510 0.5716 0.6057 0.107 Uiso 0.5 1 calc R . P C 1
C18 C 0.3177(9) 0.5791(10) 0.6769(6) 0.119(7) Uani 1 1 d . . . . .
H18A H 0.3340 0.6254 0.6706 0.143 Uiso 0.5 1 calc R . P C 1
H18B H 0.3039 0.5769 0.7176 0.143 Uiso 0.5 1 calc R . P C 1
H18C H 0.3364 0.6255 0.6932 0.143 Uiso 0.5 1 calc R . P C 2
H18D H 0.2870 0.5556 0.7053 0.143 Uiso 0.5 1 calc R . P C 2
C19 C 0.5684(6) 0.7368(5) 0.8549(4) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.6068 0.7263 0.8411 0.068 Uiso 1 1 calc R . . . .
C20 C 0.5078(7) 0.6994(6) 0.8284(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.4471(7) 0.7097(6) 0.8456(5) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.4034 0.6837 0.8279 0.087 Uiso 1 1 calc R . . . .
C22 C 0.4553(7) 0.7607(6) 0.8907(5) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.4163 0.7702 0.9043 0.083 Uiso 1 1 calc R . . . .
C23 C 0.5194(8) 0.7967(5) 0.9150(5) 0.071(4) Uani 1 1 d . . . . .
H23 H 0.5217 0.8306 0.9451 0.085 Uiso 1 1 calc R . . . .
C24 C 0.4934(6) 0.3728(5) 0.5335(4) 0.061(3) Uani 1 1 d . . . . .
C25 C 0.5147(7) 0.3881(6) 0.4784(5) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.5315 0.4321 0.4710 0.095 Uiso 1 1 calc R . . . .
C26 C 0.5109(7) 0.3370(7) 0.4334(5) 0.081(4) Uani 1 1 d . . . . .
H26 H 0.5244 0.3466 0.3955 0.097 Uiso 1 1 calc R . . . .
C27 C 0.4881(9) 0.2744(7) 0.4446(6) 0.097(5) Uani 1 1 d . . . . .
C28 C 0.4684(9) 0.2581(7) 0.4963(6) 0.101(5) Uani 1 1 d . . . . .
H28 H 0.4521 0.2139 0.5031 0.121 Uiso 1 1 calc R . . . .
C29 C 0.4726(8) 0.3088(6) 0.5412(5) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.4602 0.2976 0.5789 0.096 Uiso 1 1 calc R . . . .
C33 C 0.8354(6) 0.1166(6) -0.0031(5) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.8906(7) 0.0969(5) -0.0235(6) 0.065(3) Uani 1 1 d . . . . .
C35 C 0.8884(8) 0.0664(6) -0.0850(5) 0.078(4) Uani 1 1 d . . . . .
H35A H 0.8852 0.0205 -0.0848 0.094 Uiso 1 1 calc R . . . .
H35B H 0.9318 0.0889 -0.1024 0.094 Uiso 1 1 calc R . . . .
C36 C 0.8290(9) 0.0690(9) -0.1229(7) 0.119(6) Uani 1 1 d . . . . .
H36A H 0.8457 0.1091 -0.1417 0.143 Uiso 1 1 calc R . . . .
H36B H 0.8184 0.0321 -0.1545 0.143 Uiso 1 1 calc R . . . .
C37 C 0.7665(9) 0.0675(9) -0.0994(7) 0.114(6) Uani 1 1 d . . . . .
H37A H 0.7396 0.0218 -0.0957 0.137 Uiso 1 1 calc R . . . .
H37B H 0.7403 0.0828 -0.1276 0.137 Uiso 1 1 calc R . . . .
C38 C 0.7721(7) 0.1083(7) -0.0396(6) 0.085(4) Uani 1 1 d . . . . .
H38A H 0.7709 0.1517 -0.0459 0.102 Uiso 1 1 calc R . . . .
H38B H 0.7318 0.0873 -0.0179 0.102 Uiso 1 1 calc R . . . .
C39 C 0.9809(6) 0.2867(5) 0.1204(5) 0.060(3) Uani 1 1 d . . . . .
C40 C 1.0368(6) 0.2736(6) 0.0936(6) 0.069(3) Uani 1 1 d . . . . .
C41 C 1.1060(7) 0.3897(5) 0.1191(6) 0.074(4) Uani 1 1 d . . . . .
H41A H 1.1421 0.4251 0.1038 0.089 Uiso 1 1 calc R . . . .
H41B H 1.1187 0.3900 0.1607 0.089 Uiso 1 1 calc R . . . .
C42 C 1.0365(7) 0.4015(6) 0.1136(6) 0.080(4) Uani 1 1 d . . . . .
H42A H 1.0418 0.4452 0.1338 0.096 Uiso 1 1 calc R . . . .
H42B H 1.0243 0.4011 0.0718 0.096 Uiso 1 1 calc R . . . .
C43 C 0.9816(7) 0.3545(5) 0.1374(6) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.9374 0.3581 0.1237 0.086 Uiso 1 1 calc R . . . .
H43B H 0.9860 0.3641 0.1805 0.086 Uiso 1 1 calc R . . . .
C44 C 0.8998(7) 0.0787(6) 0.1814(6) 0.076(4) Uani 1 1 d . . . . .
C45 C 0.9608(8) 0.0695(6) 0.1606(6) 0.078(4) Uani 1 1 d . . . . .
C46 C 0.9900(9) 0.0217(8) 0.1830(7) 0.103(5) Uani 1 1 d . . . . .
H46A H 1.0307 0.0448 0.2101 0.123 Uiso 1 1 calc R . . . .
H46B H 1.0042 -0.0029 0.1501 0.123 Uiso 1 1 calc R . . . .
C47 C 0.9350(10) -0.0244(8) 0.2146(8) 0.123(7) Uani 1 1 d . . . . .
H47A H 0.8992 -0.0535 0.1855 0.148 Uiso 1 1 calc R . . . .
H47B H 0.9556 -0.0516 0.2348 0.148 Uiso 1 1 calc R . . . .
C48 C 0.9024(10) 0.0088(8) 0.2578(7) 0.109(6) Uani 1 1 d . . . . .
H48A H 0.9384 0.0395 0.2859 0.131 Uiso 1 1 calc R . . . .
H48B H 0.8715 -0.0238 0.2799 0.131 Uiso 1 1 calc R . . . .
C49 C 0.8606(8) 0.0465(7) 0.2301(6) 0.089(4) Uani 1 1 d . . . . .
H49A H 0.8149 0.0163 0.2147 0.107 Uiso 1 1 calc R . . . .
H49B H 0.8541 0.0797 0.2599 0.107 Uiso 1 1 calc R . . . .
C53 C 0.6399(5) 0.2019(6) 0.2329(5) 0.135(3) Uani 1 1 d . . . . .
C52 C 0.7064(6) 0.2405(6) 0.2524(4) 0.135(3) Uani 1 1 d G . . . .
H52 H 0.7144 0.2688 0.2880 0.163 Uiso 1 1 calc R . . . .
C51 C 0.7610(5) 0.2375(6) 0.2198(5) 0.135(3) Uani 1 1 d G . . . .
H51 H 0.8065 0.2638 0.2331 0.163 Uiso 1 1 calc R . . . .
C50 C 0.7493(5) 0.1960(6) 0.1677(5) 0.135(3) Uani 1 1 d G . . . .
C55 C 0.6828(6) 0.1575(6) 0.1482(4) 0.135(3) Uani 1 1 d G . . . .
H55 H 0.6747 0.1292 0.1126 0.163 Uiso 1 1 calc R . . . .
C54 C 0.6281(5) 0.1605(6) 0.1808(5) 0.135(3) Uani 1 1 d G . . . .
H54 H 0.5826 0.1341 0.1675 0.163 Uiso 1 1 calc R . . . .
C56 C 1.1809(6) 0.1283(5) 0.0455(5) 0.063(3) Uani 1 1 d . . . . .
H56 H 1.1861 0.1600 0.0784 0.075 Uiso 1 1 calc R . . . .
C57 C 1.1178(7) 0.1030(5) 0.0167(6) 0.070(3) Uani 1 1 d . . . . .
C58 C 1.1098(7) 0.0544(6) -0.0306(6) 0.075(4) Uani 1 1 d . . . . .
H58 H 1.0667 0.0338 -0.0516 0.089 Uiso 1 1 calc R . . . .
C59 C 1.1669(7) 0.0375(6) -0.0458(6) 0.075(4) Uani 1 1 d . . . . .
H59 H 1.1628 0.0049 -0.0778 0.089 Uiso 1 1 calc R . . . .
C60 C 1.2266(7) 0.0662(6) -0.0164(5) 0.064(3) Uani 1 1 d . . . . .
H60 H 1.2642 0.0538 -0.0295 0.077 Uiso 1 1 calc R . . . .
C61 C 0.7208(6) 0.5656(5) 0.8471(5) 0.059(3) Uani 1 1 d . . . . .
C62 C 0.7244(7) 0.5044(6) 0.8211(5) 0.073(4) Uani 1 1 d . . . . .
C63 C 0.7303(7) 0.4889(6) 0.7565(5) 0.069(3) Uani 1 1 d . . . . .
C64 C 0.7012(8) 0.5316(6) 0.7213(5) 0.085(4) Uani 1 1 d . . . . .
C65 C 0.7358(8) 0.6040(6) 0.7486(5) 0.078(4) Uani 1 1 d . . . . .
C66 C 0.7120(7) 0.6161(5) 0.8115(5) 0.070(4) Uani 1 1 d . . . . .
C67 C 0.8291(8) 0.5587(8) 1.0294(6) 0.085(4) Uani 1 1 d . . . . .
C68 C 0.8484(8) 0.5076(8) 0.9981(6) 0.083(4) Uani 1 1 d . . . . .
C69 C 0.9081(8) 0.4881(9) 1.0202(7) 0.105(6) Uani 1 1 d . . . . .
H69A H 0.8946 0.4402 1.0158 0.127 Uiso 0.5 1 calc R . P D 1
H69B H 0.9478 0.5048 0.9964 0.127 Uiso 0.5 1 calc R . P D 1
H69C H 0.9345 0.4788 0.9872 0.127 Uiso 0.5 1 calc R . P E 2
H69D H 0.8908 0.4487 1.0400 0.127 Uiso 0.5 1 calc R . P E 2
C70 C 0.9273(15) 0.5131(14) 1.0793(12) 0.078(5) Uiso 0.5 1 d . . P F 1
H70A H 0.9686 0.5033 1.0915 0.094 Uiso 0.5 1 calc R . P F 1
H70B H 0.8898 0.4917 1.1037 0.094 Uiso 0.5 1 calc R . P F 1
C71 C 0.9192(19) 0.5699(19) 1.1048(16) 0.107(8) Uiso 0.5 1 d . . P F 2
H71A H 0.9476 0.5990 1.1386 0.128 Uiso 0.5 1 calc R . P F 2
H71B H 0.8897 0.5304 1.1199 0.128 Uiso 0.5 1 calc R . P F 2
C72 C 0.8719(8) 0.6046(9) 1.0797(7) 0.109(6) Uani 1 1 d . . . . .
H72C H 0.8423 0.6142 1.1099 0.131 Uiso 0.5 1 calc R . P F 2
H72D H 0.8998 0.6458 1.0662 0.131 Uiso 0.5 1 calc R . P F 2
H72A H 0.8467 0.5976 1.1156 0.131 Uiso 0.5 1 calc R . P F 1
H72B H 0.8795 0.6497 1.0721 0.131 Uiso 0.5 1 calc R . P F 1
C73 C 0.6016(6) 0.4508(5) 0.9899(4) 0.055(3) Uani 1 1 d . . . . .
C74 C 0.6208(6) 0.3932(5) 0.9722(5) 0.058(3) Uani 1 1 d . . . . .
C75 C 0.5754(6) 0.3272(5) 0.9791(5) 0.066(3) Uani 1 1 d . . . . .
H75A H 0.5681 0.2993 0.9412 0.079 Uiso 1 1 calc R . . . .
H75B H 0.5979 0.3087 1.0074 0.079 Uiso 1 1 calc R . . . .
C76 C 0.5089(7) 0.3272(6) 0.9996(6) 0.082(4) Uani 1 1 d . . . . .
H76A H 0.4861 0.2857 1.0151 0.098 Uiso 1 1 calc R . . . .
H76B H 0.4796 0.3298 0.9661 0.098 Uiso 1 1 calc R . . . .
C77 C 0.5154(7) 0.3829(6) 1.0466(5) 0.069(3) Uani 1 1 d . . . . .
H77A H 0.4701 0.3778 1.0622 0.083 Uiso 1 1 calc R . . . .
H77B H 0.5473 0.3824 1.0790 0.083 Uiso 1 1 calc R . . . .
C78 C 0.5406(6) 0.4443(5) 1.0235(5) 0.061(3) Uani 1 1 d . . . . .
H78A H 0.5521 0.4800 1.0562 0.073 Uiso 1 1 calc R . . . .
H78B H 0.5038 0.4488 0.9979 0.073 Uiso 1 1 calc R . . . .
C79 C 0.6745(6) 0.7235(5) 0.9795(5) 0.066(3) Uani 1 1 d . . . . .
H79 H 0.6803 0.7126 0.9395 0.079 Uiso 1 1 calc R . . . .
C80 C 0.6789(6) 0.6802(5) 1.0168(5) 0.057(3) Uani 1 1 d . . . . .
C81 C 0.6706(7) 0.6985(6) 1.0747(5) 0.079(4) Uani 1 1 d . . . . .
H81 H 0.6760 0.6725 1.1034 0.095 Uiso 1 1 calc R . . . .
C82 C 0.6542(8) 0.7549(7) 1.0921(5) 0.088(4) Uani 1 1 d . . . . .
H82 H 0.6436 0.7643 1.1312 0.105 Uiso 1 1 calc R . . . .
C83 C 0.6536(7) 0.7948(6) 1.0529(5) 0.073(4) Uani 1 1 d . . . . .
H83 H 0.6468 0.8348 1.0653 0.088 Uiso 1 1 calc R . . . .
C84 C 0.7730(8) 0.3175(6) 0.8590(6) 0.077(4) Uani 1 1 d . . . . .
C85 C 0.7169(10) 0.2665(8) 0.8333(7) 0.114(6) Uani 1 1 d . . . . .
H85 H 0.6724 0.2696 0.8364 0.136 Uiso 1 1 calc R . . . .
C86 C 0.7239(9) 0.2105(7) 0.8029(7) 0.102(5) Uani 1 1 d . . . . .
H86 H 0.6848 0.1750 0.7873 0.122 Uiso 1 1 calc R . . . .
C87 C 0.7905(9) 0.2080(7) 0.7959(6) 0.092(5) Uani 1 1 d . . . . .
C88 C 0.8449(10) 0.2580(8) 0.8216(7) 0.110(6) Uani 1 1 d . . . . .
H88 H 0.8900 0.2565 0.8182 0.132 Uiso 1 1 calc R . . . .
C89 C 0.8350(9) 0.3109(7) 0.8524(7) 0.096(5) Uani 1 1 d . . . . .
H89 H 0.8742 0.3449 0.8703 0.115 Uiso 1 1 calc R . . . .
C90 C 0.7450(9) 0.1089(7) 0.7285(9) 0.114(7) Uani 1 1 d . . . . .
H90A H 0.7052 0.0950 0.7528 0.137 Uiso 1 1 calc R . . . .
H90B H 0.7580 0.0703 0.7157 0.137 Uiso 1 1 calc R . . . .
C91 C 0.7238(10) 0.1336(9) 0.6757(9) 0.126(7) Uani 1 1 d . . . . .
H91A H 0.7091 0.1711 0.6890 0.151 Uiso 1 1 calc R . . . .
H91B H 0.6835 0.0991 0.6552 0.151 Uiso 1 1 calc R . . . .
C92 C 0.7790(9) 0.1546(8) 0.6316(7) 0.107(5) Uani 1 1 d . . . . .
H92A H 0.7628 0.1744 0.6002 0.129 Uiso 1 1 calc R . . . .
H92B H 0.8218 0.1864 0.6512 0.129 Uiso 1 1 calc R . . . .
C93 C 0.9405(7) 0.0968(6) 0.4901(5) 0.069(3) Uani 1 1 d . . . . .
C94 C 0.9268(9) 0.1557(6) 0.5073(6) 0.093(5) Uani 1 1 d . . . . .
H94 H 0.9526 0.1948 0.4930 0.112 Uiso 1 1 calc R . . . .
C95 C 0.8755(9) 0.1551(7) 0.5450(6) 0.096(5) Uani 1 1 d . . . . .
H95 H 0.8646 0.1937 0.5543 0.115 Uiso 1 1 calc R . . . .
C96 C 0.8395(8) 0.1001(7) 0.5697(6) 0.086(4) Uani 1 1 d . . . . .
C97 C 0.8573(7) 0.0460(5) 0.5566(5) 0.077(4) Uani 1 1 d . . . . .
H97 H 0.8371 0.0087 0.5755 0.092 Uiso 1 1 calc R . . . .
C98 C 0.9056(6) 0.0458(6) 0.5153(5) 0.069(3) Uani 1 1 d . . . . .
H98 H 0.9140 0.0062 0.5045 0.082 Uiso 1 1 calc R . . . .
C99 C 1.0481(7) 0.1804(6) 0.3209(5) 0.074(4) Uani 1 1 d . . . . .
C100 C 1.1020(7) 0.1831(5) 0.2842(5) 0.073(4) Uani 1 1 d . . . . .
C101 C 1.1190(8) 0.2259(5) 0.2380(5) 0.074(4) Uani 1 1 d . . . . .
H10C H 1.1042 0.1999 0.1992 0.089 Uiso 1 1 calc R . . . .
H10D H 1.1692 0.2481 0.2394 0.089 Uiso 1 1 calc R . . . .
C102 C 1.0816(7) 0.2770(6) 0.2478(5) 0.076(4) Uani 1 1 d . . . . .
H10E H 1.1065 0.3106 0.2802 0.091 Uiso 1 1 calc R . . . .
H10F H 1.0835 0.2985 0.2122 0.091 Uiso 1 1 calc R . . . .
C103 C 1.0129(8) 0.2504(6) 0.2608(6) 0.088(5) Uani 1 1 d . . . . .
H10G H 0.9882 0.2171 0.2281 0.105 Uiso 1 1 calc R . . . .
H10H H 0.9921 0.2851 0.2633 0.105 Uiso 1 1 calc R . . . .
C104 C 1.0017(8) 0.2197(6) 0.3169(6) 0.083(4) Uani 1 1 d . . . . .
H10I H 1.0119 0.2538 0.3508 0.099 Uiso 1 1 calc R . . . .
H10J H 0.9534 0.1914 0.3172 0.099 Uiso 1 1 calc R . . . .
C105 C 1.1747(8) 0.1305(6) 0.4674(5) 0.076(4) Uani 1 1 d . . . . .
C106 C 1.2261(8) 0.1225(6) 0.4288(5) 0.078(4) Uani 1 1 d . . . . .
C107 C 1.2979(8) 0.1342(7) 0.4485(6) 0.090(4) Uani 1 1 d . . . . .
H10K H 1.3265 0.1780 0.4407 0.108 Uiso 1 1 calc R . . . .
H10L H 1.3147 0.1020 0.4261 0.108 Uiso 1 1 calc R . . . .
C108 C 1.3052(11) 0.1292(9) 0.5140(7) 0.120(6) Uani 1 1 d . . . . .
H10M H 1.3543 0.1442 0.5272 0.144 Uiso 1 1 calc R . . . .
H10N H 1.2846 0.0834 0.5209 0.144 Uiso 1 1 calc R . . . .
C109 C 1.2691(9) 0.1709(9) 0.5490(6) 0.102(5) Uani 1 1 d . . . . .
H10O H 1.2783 0.1710 0.5913 0.123 Uiso 1 1 calc R . . . .
H10P H 1.2878 0.2162 0.5401 0.123 Uiso 1 1 calc R . . . .
C110 C 1.1927(9) 0.1451(7) 0.5342(5) 0.094(5) Uani 1 1 d . . . . .
H11C H 1.1722 0.1773 0.5511 0.112 Uiso 1 1 calc R . . . .
H11D H 1.1725 0.1048 0.5522 0.112 Uiso 1 1 calc R . . . .
C111 C 1.0195(7) -0.0355(6) 0.3512(6) 0.073(3) Uani 1 1 d . . . . .
C112 C 1.0679(7) -0.0359(6) 0.3088(5) 0.068(3) Uani 1 1 d . . . . .
C113 C 1.0679(7) -0.0985(5) 0.2743(6) 0.079(4) Uani 1 1 d . . . . .
H11E H 1.1085 -0.1092 0.2870 0.095 Uiso 0.5 1 calc R . P G 1
H11F H 1.0699 -0.0938 0.2322 0.095 Uiso 0.5 1 calc R . P G 1
H11G H 1.0447 -0.1028 0.2354 0.095 Uiso 0.5 1 calc R . P H 2
H11H H 1.1161 -0.0953 0.2683 0.095 Uiso 0.5 1 calc R . P H 2
C114 C 1.0015(14) -0.1532(12) 0.2850(11) 0.067(5) Uiso 0.5 1 d . . P I 1
H11I H 0.9641 -0.1511 0.2586 0.080 Uiso 0.5 1 calc R . P I 1
H11J H 1.0082 -0.1953 0.2734 0.080 Uiso 0.5 1 calc R . P I 1
C115 C 0.9558(13) -0.1563(13) 0.3114(12) 0.072(5) Uiso 0.5 1 d . . P I 2
H11K H 0.9333 -0.1508 0.2750 0.086 Uiso 0.5 1 calc R . P I 2
H11L H 0.9280 -0.1978 0.3246 0.086 Uiso 0.5 1 calc R . P I 2
C116 C 0.9637(8) -0.0945(6) 0.3627(6) 0.082(4) Uani 1 1 d . . . . .
H11O H 0.9199 -0.0854 0.3639 0.099 Uiso 0.5 1 calc R . P I 2
H11P H 0.9735 -0.1064 0.4012 0.099 Uiso 0.5 1 calc R . P I 2
H11M H 0.9568 -0.0922 0.4050 0.099 Uiso 0.5 1 calc R . P I 1
H11N H 0.9205 -0.0963 0.3420 0.099 Uiso 0.5 1 calc R . P I 1
C117 C 1.2731(7) 0.1124(5) 0.1765(6) 0.079(4) Uani 1 1 d . . . . .
H117 H 1.2428 0.1355 0.1694 0.095 Uiso 1 1 calc R . . . .
C118 C 1.2685(7) 0.0853(5) 0.2294(5) 0.067(3) Uani 1 1 d . . . . .
C119 C 1.3164(7) 0.0572(6) 0.2392(6) 0.077(4) Uani 1 1 d . . . . .
H119 H 1.3180 0.0403 0.2751 0.093 Uiso 1 1 calc R . . . .
C120 C 1.3646(7) 0.0799(6) 0.1482(5) 0.074(4) Uani 1 1 d . . . . .
H120 H 1.3989 0.0797 0.1216 0.089 Uiso 1 1 calc R . . . .
B1 B 0.5039(8) 0.6416(7) 0.7767(6) 0.066(4) Uani 1 1 d . . . . .
B2AA B 0.4972(8) 0.4300(7) 0.5839(5) 0.061(3) Uani 1 1 d . . . . .
B3 B 0.8142(9) 0.1856(8) 0.1384(7) 0.078(5) Uani 1 1 d . . . . .
B4 B 1.0532(9) 0.1220(6) 0.0392(7) 0.072(4) Uani 1 1 d . . . . .
B5 B 0.6929(8) 0.6147(6) 0.9919(6) 0.060(3) Uani 1 1 d . . . . .
B6 B 0.7594(9) 0.3801(7) 0.8887(6) 0.072(4) Uani 1 1 d . . . . .
B7 B 1.0043(10) 0.0982(7) 0.4471(6) 0.071(4) Uani 1 1 d . . . . .
B8 B 1.2135(8) 0.0888(7) 0.2739(6) 0.067(4) Uani 1 1 d . . . . .
C16A C 0.2594(14) 0.5059(14) 0.5912(16) 0.102(7) Uiso 0.5 1 d D . P C 2
H16C H 0.2324 0.5028 0.5543 0.122 Uiso 0.5 1 calc R . P C 2
H16D H 0.2286 0.4768 0.6162 0.122 Uiso 0.5 1 calc R . P C 2
C17A C 0.2764(16) 0.5728(13) 0.6205(13) 0.089(6) Uiso 0.5 1 d D . P C 2
H17C H 0.2339 0.5826 0.6285 0.107 Uiso 0.5 1 calc R . P C 2
H17D H 0.3033 0.6039 0.5950 0.107 Uiso 0.5 1 calc R . P C 2
C71A C 0.9439(19) 0.5951(18) 1.0900(17) 0.107(8) Uiso 0.5 1 d . . P F 1
H71C H 0.9637 0.6134 1.1302 0.128 Uiso 0.5 1 calc R . P F 1
H71D H 0.9765 0.6169 1.0620 0.128 Uiso 0.5 1 calc R . P F 1
C70A C 0.9601(15) 0.5531(15) 1.0692(12) 0.078(5) Uiso 0.5 1 d . . P F 2
H70C H 0.9940 0.5399 1.0910 0.094 Uiso 0.5 1 calc R . P F 2
H70D H 0.9850 0.5898 1.0481 0.094 Uiso 0.5 1 calc R . P F 2
C12 C 0.9791(14) -0.1529(13) 0.3436(12) 0.072(5) Uiso 0.5 1 d . . P I 1
H12A H 1.0154 -0.1562 0.3706 0.086 Uiso 0.5 1 calc R . P I 1
H12B H 0.9376 -0.1912 0.3452 0.086 Uiso 0.5 1 calc R . P I 1
C1A C 1.0358(13) -0.1562(12) 0.3000(11) 0.067(5) Uiso 0.5 1 d . . P I 2
H1AA H 1.0607 -0.1557 0.3373 0.080 Uiso 0.5 1 calc R . P I 2
H1AB H 1.0347 -0.1951 0.2733 0.080 Uiso 0.5 1 calc R . P I 2
C32A C 0.5270(8) 0.1699(9) 0.2590(7) 0.119(6) Uani 1 1 d D U . . .
H32A H 0.5252 0.1270 0.2393 0.143 Uiso 1 1 calc R . . . .
H32B H 0.5016 0.1893 0.2339 0.143 Uiso 1 1 calc R . . . .
C31A C 0.4996(9) 0.1648(7) 0.3176(6) 0.102(5) Uani 1 1 d D U . . .
H31A H 0.5235 0.1415 0.3397 0.123 Uiso 1 1 calc R . . . .
H31B H 0.4504 0.1382 0.3128 0.123 Uiso 1 1 calc R . . . .
C30A C 0.5068(9) 0.2292(7) 0.3537(7) 0.113(5) Uani 1 1 d D U . . .
H30A H 0.5559 0.2549 0.3626 0.136 Uiso 1 1 calc R . . . .
H30B H 0.4855 0.2545 0.3315 0.136 Uiso 1 1 calc R . . . .
O13A O 0.4754(6) 0.2175(5) 0.4039(5) 0.106(3) Uani 1 1 d D U . . .
F1 F 0.5704(4) 0.0052(4) 0.7076(3) 0.080 Uiso 1 1 d D . . . .
F3 F 0.5037(4) 0.0050(4) 0.7854(3) 0.080 Uiso 1 1 d D . . . .
B9 B 0.5324(7) 0.0362(7) 0.7387(6) 0.080 Uiso 1 1 d D . . . .
F4 F 0.5762(4) 0.0903(4) 0.7597(3) 0.080 Uiso 1 1 d D . . . .
F2 F 0.4818(4) 0.0410(4) 0.7092(3) 0.080 Uiso 1 1 d D . . . .
B10 B 0.5942(7) -0.0323(8) 0.0130(6) 0.093(5) Uiso 1 1 d D . . . .
F7 F 0.5974(3) -0.0866(3) 0.0247(3) 0.080 Uiso 1 1 d D . . . .
F6 F 0.5686(3) -0.0048(3) 0.0528(2) 0.080 Uiso 1 1 d D . . . .
F5 F 0.5540(3) -0.0443(3) -0.0362(2) 0.080 Uiso 1 1 d D . . . .
F8 F 0.6540(3) 0.0051(3) 0.0016(3) 0.080 Uiso 1 1 d 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
Pd1 N13 1.844(12) . ?
Pd1 N14 1.949(12) 2_766 ?
Pd1 N27 2.012(9) . ?
Pd1 N28 2.025(9) 2_766 ?
Fe1 N1 1.913(9) . ?
Fe1 N2 1.893(10) . ?
Fe1 N3 1.916(12) . ?
Fe1 N4 1.890(10) . ?
Fe1 N5 1.921(11) . ?
Fe1 N6 1.927(11) . ?
Fe2 N7 1.834(15) . ?
Fe2 N8 1.933(9) . ?
Fe2 N9AA 1.910(12) . ?
Fe2 N10 1.903(11) . ?
Fe2 N11 1.927(9) . ?
Fe2 N12 1.838(13) . ?
Fe3 N15 1.883(12) . ?
Fe3 N16 1.925(10) . ?
Fe3 N17 1.882(9) . ?
Fe3 N18 1.914(9) . ?
Fe3 N19 1.931(8) . ?
Fe3 N20 1.908(10) . ?
Fe4 N21 1.930(10) . ?
Fe4 N22 1.885(14) . ?
Fe4 N23 1.908(11) . ?
Fe4 N24 1.905(9) . ?
Fe4 N25 1.819(13) . ?
Fe4 N26 1.935(9) . ?
O1 N1 1.377(10) . ?
O1 B1 1.486(16) . ?
O2 N2 1.378(11) . ?
O2 B2AA 1.467(16) . ?
O3 N3 1.383(11) . ?
O3 B1 1.439(17) . ?
O4 N4 1.407(10) . ?
O4 B2AA 1.413(16) . ?
O5 N5 1.380(12) . ?
O5 B1 1.434(18) . ?
O6 N6 1.402(11) . ?
O6 B2AA 1.466(17) . ?
O7 N7 1.433(13) . ?
O7 B3 1.479(18) . ?
O8 N8 1.359(12) . ?
O8 B4 1.420(19) . ?
O9 N11 1.363(12) . ?
O9 B3 1.425(19) . ?
O10 N10 1.372(13) . ?
O10 B4 1.452(18) . ?
O11 N9AA 1.374(13) . ?
O11 B3 1.525(18) . ?
O12 N12 1.414(13) . ?
O12 B4 1.487(15) . ?
O14 C53 1.389(14) . ?
O14 C32A 1.350(14) . ?
O15 N15 1.408(11) . ?
O15 B5 1.470(16) . ?
O16 N16 1.383(11) . ?
O16 B6 1.460(19) . ?
O17 N17 1.411(9) . ?
O17 B5 1.500(14) . ?
O18 N18 1.363(10) . ?
O18 B6 1.501(17) . ?
O19 N19 1.375(10) . ?
O19 B5 1.433(16) . ?
O20 N20 1.373(10) . ?
O20 B6 1.508(16) . ?
O21 N21 1.324(13) . ?
O21 B7 1.336(19) . ?
O22 N22 1.433(14) . ?
O22 B8 1.480(18) . ?
O23 N23 1.361(13) . ?
O23 B7 1.541(17) . ?
O24 N24 1.400(12) . ?
O24 B8 1.477(16) . ?
O25 N25 1.414(13) . ?
O25 B7 1.506(16) . ?
O26 N26 1.378(12) . ?
O26 B8 1.423(17) . ?
O27 C87 1.361(13) . ?
O27 C90 1.46(2) . ?
O28 C92 1.456(15) . ?
O28 C96 1.356(15) . ?
N1 C1 1.279(14) . ?
N2 C2 1.296(15) . ?
N3 C7 1.319(15) . ?
N4 C8 1.261(14) . ?
N5 C13 1.254(16) . ?
N6 C14 1.247(16) . ?
N7 C33 1.344(16) . ?
N8 C34 1.240(15) . ?
N9AA C44 1.271(17) . ?
N10 C45 1.280(17) . ?
N11 C39 1.273(14) . ?
N12 C40 1.322(14) . ?
N13 C19 1.408(13) . ?
N13 C23 1.452(16) . ?
N14 Pd1 1.949(12) 2_766 ?
N14 C56 1.409(14) . ?
N14 C60 1.351(14) . ?
N15 C67 1.318(17) . ?
N16 C68 1.287(17) . ?
N17 C61 1.281(13) . ?
N18 C62 1.287(15) . ?
N19 C73 1.275(13) . ?
N20 C74 1.289(14) . ?
N21 C105 1.279(17) . ?
N22 C106 1.281(17) . ?
N23 C99 1.303(15) . ?
N24 C100 1.292(16) . ?
N25 C111 1.339(15) . ?
N26 C112 1.277(15) . ?
N27 C79 1.344(11) . ?
N27 C83 1.392(12) . ?
N28 Pd1 2.025(9) 2_766 ?
N28 C117 1.340(13) . ?
N28 C120 1.375(15) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C40 1.477(17) . ?
C0AA C41 1.519(14) . ?
C1 C2 1.450(14) . ?
C1 C6 1.479(14) . ?
C2 C3 1.452(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.556(17) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C10 1.523(16) . ?
C3AA C11 1.532(17) . ?
C3CA H3CA 0.9500 . ?
C3CA C119 1.411(17) . ?
C3CA C120 1.351(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.455(14) . ?
C7 C11 1.462(16) . ?
C8 C9 1.513(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.502(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.443(16) . ?
C13 C18 1.484(18) . ?
C14 C15 1.481(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.55(3) . ?
C15 C16A 1.499(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.477(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.56(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C17A 1.51(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.340(16) . ?
C20 C21 1.405(16) . ?
C20 B1 1.623(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(17) . ?
C24 C29 1.364(16) . ?
C24 B2AA 1.595(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.424(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.355(19) . ?
C27 C28 1.32(2) . ?
C27 O13A 1.425(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(16) . ?
C29 H29 0.9500 . ?
C33 C34 1.420(15) . ?
C33 C38 1.488(17) . ?
C34 C35 1.496(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.41(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.542(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.419(15) . ?
C39 C43 1.494(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.547(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.432(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.429(18) . ?
C44 C49 1.506(18) . ?
C45 C46 1.504(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.52(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.47(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.552(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C53 C52 1.3900 . ?
C53 C54 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 C55 1.3900 . ?
C50 B3 1.591(15) . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.362(17) . ?
C57 C58 1.405(16) . ?
C57 B4 1.608(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.318(16) . ?
C60 H60 0.9500 . ?
C61 C62 1.437(14) . ?
C61 C66 1.508(14) . ?
C62 C63 1.509(15) . ?
C63 C64 1.558(17) . ?
C64 C65 1.565(17) . ?
C65 C66 1.568(14) . ?
C67 C68 1.438(17) . ?
C67 C72 1.501(19) . ?
C68 C69 1.530(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70 1.41(3) . ?
C69 C70A 1.75(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71A 1.71(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.56(4) . ?
C71 C70A 1.30(4) . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71A 1.59(4) . ?
C73 C74 1.467(13) . ?
C73 C78 1.473(14) . ?
C74 C75 1.474(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.465(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.512(16) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.445(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79 0.9500 . ?
C79 C80 1.377(16) . ?
C80 C81 1.385(14) . ?
C80 B5 1.608(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.409(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.333(17) . ?
C83 H83 0.9500 . ?
C84 C85 1.39(2) . ?
C84 C89 1.349(19) . ?
C84 B6 1.581(16) . ?
C85 H85 0.9500 . ?
C85 C86 1.401(17) . ?
C86 H86 0.9500 . ?
C86 C87 1.41(2) . ?
C87 C88 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.370(18) . ?
C89 H89 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.50(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.54(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.431(16) . ?
C93 C98 1.322(16) . ?
C93 B7 1.665(18) . ?
C94 H94 0.9500 . ?
C94 C95 1.389(19) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(19) . ?
C96 C97 1.363(16) . ?
C97 H97 0.9500 . ?
C97 C98 1.400(15) . ?
C98 H98 0.9500 . ?
C99 C100 1.407(16) . ?
C99 C104 1.495(18) . ?
C100 C101 1.473(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.561(16) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.404(18) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.514(16) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.445(18) . ?
C105 C110 1.552(17) . ?
C106 C107 1.474(19) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C107 C108 1.535(19) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C108 C109 1.54(2) . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C109 C110 1.51(2) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.417(16) . ?
C111 C116 1.481(17) . ?
C112 C113 1.512(15) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.55(3) . ?
C113 C1A 1.43(3) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C12 1.44(3) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.66(3) . ?
C115 C1A 1.68(3) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C116 C12 1.45(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.410(17) . ?
C118 C119 1.355(17) . ?
C118 B8 1.566(16) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.473(18) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C31A 1.482(15) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C30A 1.522(14) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A O13A 1.350(13) . ?
F1 B9 1.367(13) . ?
F3 B9 1.384(13) . ?
B9 F4 1.271(13) . ?
B9 F2 1.274(13) . ?
B10 F7 1.275(18) . ?
B10 F6 1.266(14) . ?
B10 F5 1.340(14) . ?
B10 F8 1.293(14) . ?

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
N13 Pd1 N14 177.1(4) . 2_766 ?
N13 Pd1 N27 90.9(4) . . ?
N13 Pd1 N28 89.4(4) . 2_766 ?
N14 Pd1 N27 86.2(4) 2_766 . ?
N14 Pd1 N28 93.5(4) 2_766 2_766 ?
N27 Pd1 N28 173.2(3) . 2_766 ?
N1 Fe1 N3 87.1(4) . . ?
N1 Fe1 N5 85.6(5) . . ?
N1 Fe1 N6 140.1(5) . . ?
N2 Fe1 N1 76.9(4) . . ?
N2 Fe1 N3 144.8(6) . . ?
N2 Fe1 N5 124.6(6) . . ?
N2 Fe1 N6 84.6(5) . . ?
N3 Fe1 N5 84.3(6) . . ?
N3 Fe1 N6 125.2(5) . . ?
N4 Fe1 N1 126.7(5) . . ?
N4 Fe1 N2 87.8(5) . . ?
N4 Fe1 N3 76.9(4) . . ?
N4 Fe1 N5 140.8(6) . . ?
N4 Fe1 N6 86.9(5) . . ?
N5 Fe1 N6 76.3(4) . . ?
N7 Fe2 N8 76.5(4) . . ?
N7 Fe2 N9AA 86.2(5) . . ?
N7 Fe2 N10 143.7(6) . . ?
N7 Fe2 N11 84.8(5) . . ?
N7 Fe2 N12 123.2(6) . . ?
N9AA Fe2 N8 124.9(5) . . ?
N9AA Fe2 N11 87.3(4) . . ?
N10 Fe2 N8 86.9(5) . . ?
N10 Fe2 N9AA 77.1(5) . . ?
N10 Fe2 N11 125.7(5) . . ?
N11 Fe2 N8 140.6(5) . . ?
N12 Fe2 N8 85.1(5) . . ?
N12 Fe2 N9AA 144.1(6) . . ?
N12 Fe2 N10 86.5(5) . . ?
N12 Fe2 N11 76.7(4) . . ?
N15 Fe3 N16 78.0(4) . . ?
N15 Fe3 N18 149.7(5) . . ?
N15 Fe3 N19 84.6(4) . . ?
N15 Fe3 N20 118.6(5) . . ?
N16 Fe3 N19 146.0(4) . . ?
N17 Fe3 N15 87.8(4) . . ?
N17 Fe3 N16 121.8(5) . . ?
N17 Fe3 N18 77.5(4) . . ?
N17 Fe3 N19 85.9(4) . . ?
N17 Fe3 N20 146.9(5) . . ?
N18 Fe3 N16 87.4(4) . . ?
N18 Fe3 N19 120.0(4) . . ?
N20 Fe3 N16 85.3(5) . . ?
N20 Fe3 N18 86.0(4) . . ?
N20 Fe3 N19 77.8(4) . . ?
N21 Fe4 N26 140.6(5) . . ?
N22 Fe4 N21 77.6(5) . . ?
N22 Fe4 N23 145.0(6) . . ?
N22 Fe4 N24 89.0(5) . . ?
N22 Fe4 N26 83.1(5) . . ?
N23 Fe4 N21 85.5(5) . . ?
N23 Fe4 N26 126.8(6) . . ?
N24 Fe4 N21 126.6(5) . . ?
N24 Fe4 N23 76.8(5) . . ?
N24 Fe4 N26 86.6(4) . . ?
N25 Fe4 N21 84.4(5) . . ?
N25 Fe4 N22 122.5(6) . . ?
N25 Fe4 N23 85.3(5) . . ?
N25 Fe4 N24 141.7(5) . . ?
N25 Fe4 N26 77.5(4) . . ?
N1 O1 B1 114.1(8) . . ?
N2 O2 B2AA 112.9(9) . . ?
N3 O3 B1 112.9(10) . . ?
N4 O4 B2AA 115.4(9) . . ?
N5 O5 B1 113.8(10) . . ?
N6 O6 B2AA 113.8(9) . . ?
N7 O7 B3 107.9(11) . . ?
N8 O8 B4 115.2(9) . . ?
N11 O9 B3 114.7(9) . . ?
N10 O10 B4 113.4(10) . . ?
N9AA O11 B3 113.1(10) . . ?
N12 O12 B4 110.3(10) . . ?
C32A O14 C53 116.0(13) . . ?
N15 O15 B5 110.5(9) . . ?
N16 O16 B6 113.6(9) . . ?
N17 O17 B5 109.7(8) . . ?
N18 O18 B6 113.3(8) . . ?
N19 O19 B5 112.1(8) . . ?
N20 O20 B6 113.4(8) . . ?
N21 O21 B7 112.4(10) . . ?
N22 O22 B8 112.0(11) . . ?
N23 O23 B7 110.6(10) . . ?
N24 O24 B8 112.8(9) . . ?
N25 O25 B7 108.8(10) . . ?
N26 O26 B8 114.9(9) . . ?
C87 O27 C90 118.3(13) . . ?
C96 O28 C92 116.7(11) . . ?
O1 N1 Fe1 122.4(7) . . ?
C1 N1 Fe1 120.0(7) . . ?
C1 N1 O1 116.9(8) . . ?
O2 N2 Fe1 123.4(8) . . ?
C2 N2 Fe1 121.0(8) . . ?
C2 N2 O2 115.3(10) . . ?
O3 N3 Fe1 123.7(8) . . ?
C7 N3 Fe1 120.3(8) . . ?
C7 N3 O3 115.5(11) . . ?
O4 N4 Fe1 121.0(8) . . ?
C8 N4 Fe1 121.2(7) . . ?
C8 N4 O4 117.5(9) . . ?
O5 N5 Fe1 122.5(9) . . ?
C13 N5 Fe1 119.3(9) . . ?
C13 N5 O5 117.9(11) . . ?
O6 N6 Fe1 121.1(9) . . ?
C14 N6 Fe1 120.4(8) . . ?
C14 N6 O6 118.4(11) . . ?
O7 N7 Fe2 127.2(9) . . ?
C33 N7 Fe2 122.2(9) . . ?
C33 N7 O7 110.5(13) . . ?
O8 N8 Fe2 120.6(8) . . ?
C34 N8 Fe2 119.8(8) . . ?
C34 N8 O8 119.4(10) . . ?
O11 N9AA Fe2 122.3(8) . . ?
C44 N9AA Fe2 120.2(10) . . ?
C44 N9AA O11 117.3(12) . . ?
O10 N10 Fe2 122.4(8) . . ?
C45 N10 Fe2 118.9(10) . . ?
C45 N10 O10 118.1(11) . . ?
O9 N11 Fe2 122.0(7) . . ?
C39 N11 Fe2 118.7(8) . . ?
C39 N11 O9 118.8(10) . . ?
O12 N12 Fe2 125.2(8) . . ?
C40 N12 Fe2 122.9(9) . . ?
C40 N12 O12 111.6(11) . . ?
C19 N13 Pd1 126.8(8) . . ?
C19 N13 C23 106.1(10) . . ?
C23 N13 Pd1 127.1(7) . . ?
C56 N14 Pd1 121.4(7) . 2_766 ?
C60 N14 Pd1 125.0(9) . 2_766 ?
C60 N14 C56 112.8(11) . . ?
O15 N15 Fe3 124.0(9) . . ?
C67 N15 Fe3 120.9(8) . . ?
C67 N15 O15 114.8(11) . . ?
O16 N16 Fe3 122.5(9) . . ?
C68 N16 Fe3 117.5(8) . . ?
C68 N16 O16 118.4(11) . . ?
O17 N17 Fe3 123.3(6) . . ?
C61 N17 Fe3 120.7(7) . . ?
C61 N17 O17 115.5(9) . . ?
O18 N18 Fe3 123.5(7) . . ?
C62 N18 Fe3 118.8(7) . . ?
C62 N18 O18 117.0(9) . . ?
O19 N19 Fe3 122.5(7) . . ?
C73 N19 Fe3 118.3(7) . . ?
C73 N19 O19 118.3(8) . . ?
O20 N20 Fe3 122.8(8) . . ?
C74 N20 Fe3 120.4(7) . . ?
C74 N20 O20 116.4(9) . . ?
O21 N21 Fe4 125.4(9) . . ?
C105 N21 Fe4 116.9(8) . . ?
C105 N21 O21 117.2(11) . . ?
O22 N22 Fe4 123.1(9) . . ?
C106 N22 Fe4 122.0(10) . . ?
C106 N22 O22 114.1(13) . . ?
O23 N23 Fe4 123.6(9) . . ?
C99 N23 Fe4 118.9(10) . . ?
C99 N23 O23 117.0(11) . . ?
O24 N24 Fe4 122.8(7) . . ?
C100 N24 Fe4 120.7(8) . . ?
C100 N24 O24 116.5(9) . . ?
O25 N25 Fe4 126.3(8) . . ?
C111 N25 Fe4 122.3(9) . . ?
C111 N25 O25 111.4(11) . . ?
O26 N26 Fe4 121.7(7) . . ?
C112 N26 Fe4 118.1(9) . . ?
C112 N26 O26 119.9(10) . . ?
C79 N27 Pd1 117.9(7) . . ?
C79 N27 C83 116.3(10) . . ?
C83 N27 Pd1 125.5(7) . . ?
C117 N28 Pd1 121.8(8) . 2_766 ?
C117 N28 C120 117.2(11) . . ?
C120 N28 Pd1 119.1(7) . 2_766 ?
H0AA C0AA H0AB 108.0 . . ?
C40 C0AA H0AA 109.3 . . ?
C40 C0AA H0AB 109.3 . . ?
C40 C0AA C41 111.5(10) . . ?
C41 C0AA H0AA 109.3 . . ?
C41 C0AA H0AB 109.3 . . ?
N1 C1 C2 111.6(9) . . ?
N1 C1 C6 126.1(10) . . ?
C2 C1 C6 122.3(10) . . ?
N2 C2 C1 109.9(10) . . ?
N2 C2 C3 125.3(10) . . ?
C1 C2 C3 124.4(10) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.0(10) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3AA C3AA H3AB 108.0 . . ?
C10 C3AA H3AA 109.4 . . ?
C10 C3AA H3AB 109.4 . . ?
C10 C3AA C11 111.2(12) . . ?
C11 C3AA H3AA 109.4 . . ?
C11 C3AA H3AB 109.4 . . ?
C119 C3CA H3CA 120.5 . . ?
C120 C3CA H3CA 120.5 . . ?
C120 C3CA C119 119.1(13) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.8(12) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.1(12) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 C5 109.5(10) . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 C8 108.4(10) . . ?
N3 C7 C11 127.4(11) . . ?
C8 C7 C11 124.2(11) . . ?
N4 C8 C7 112.9(10) . . ?
N4 C8 C9 127.7(9) . . ?
C7 C8 C9 119.3(10) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.2(9) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C3AA C10 H10A 109.2 . . ?
C3AA C10 H10B 109.2 . . ?
C9 C10 C3AA 112.3(11) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C3AA C11 H11A 109.2 . . ?
C3AA C11 H11B 109.2 . . ?
C7 C11 C3AA 112.0(10) . . ?
C7 C11 H11A 109.2 . . ?
C7 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N5 C13 C14 112.7(12) . . ?
N5 C13 C18 126.4(12) . . ?
C14 C13 C18 120.9(13) . . ?
N6 C14 C13 111.1(12) . . ?
N6 C14 C15 126.3(12) . . ?
C13 C14 C15 122.6(13) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 C16 113.4(16) . . ?
C14 C15 C16A 110.8(17) . . ?
H15A C15 H15B 107.7 . . ?
H15C C15 H15D 108.1 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C16A C15 H15C 109.5 . . ?
C16A C15 H15D 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 111(2) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 107.1 . . ?
C16 C17 H17B 107.1 . . ?
C16 C17 C18 121(3) . . ?
H17A C17 H17B 106.8 . . ?
C18 C17 H17A 107.1 . . ?
C18 C17 H17B 107.1 . . ?
C13 C18 C17 113.8(15) . . ?
C13 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C13 C18 H18C 109.0 . . ?
C13 C18 H18D 109.0 . . ?
C13 C18 C17A 113.0(15) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
H18C C18 H18D 107.8 . . ?
C17A C18 H18C 109.0 . . ?
C17A C18 H18D 109.0 . . ?
N13 C19 H19 114.8 . . ?
C20 C19 N13 130.3(11) . . ?
C20 C19 H19 114.8 . . ?
C19 C20 C21 120.1(11) . . ?
C19 C20 B1 120.2(11) . . ?
C21 C20 B1 119.6(12) . . ?
C20 C21 H21 122.1 . . ?
C20 C21 C22 115.8(12) . . ?
C22 C21 H21 122.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(12) . . ?
C23 C22 H22 120.0 . . ?
N13 C23 H23 116.2 . . ?
C22 C23 N13 127.6(10) . . ?
C22 C23 H23 116.2 . . ?
C25 C24 B2AA 119.3(11) . . ?
C29 C24 C25 116.9(10) . . ?
C29 C24 B2AA 123.8(11) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(13) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(13) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 O13A 127.4(13) . . ?
C28 C27 C26 122.6(12) . . ?
C28 C27 O13A 109.8(13) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.5(14) . . ?
C29 C28 H28 121.3 . . ?
C24 C29 C28 123.8(13) . . ?
C24 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
N7 C33 C34 107.9(11) . . ?
N7 C33 C38 127.9(11) . . ?
C34 C33 C38 124.1(11) . . ?
N8 C34 C33 113.5(11) . . ?
N8 C34 C35 125.8(11) . . ?
C33 C34 C35 120.7(12) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.2(10) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 107.0 . . ?
C35 C36 H36B 107.0 . . ?
H36A C36 H36B 106.7 . . ?
C37 C36 C35 121.4(15) . . ?
C37 C36 H36A 107.0 . . ?
C37 C36 H36B 107.0 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C36 C37 C38 115.8(14) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C33 C38 C37 113.8(11) . . ?
C33 C38 H38A 108.8 . . ?
C33 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N11 C39 C40 113.0(10) . . ?
N11 C39 C43 125.1(11) . . ?
C40 C39 C43 121.8(10) . . ?
N12 C40 C0AA 128.7(11) . . ?
N12 C40 C39 108.1(11) . . ?
C39 C40 C0AA 123.0(10) . . ?
C0AA C41 H41A 109.5 . . ?
C0AA C41 H41B 109.5 . . ?
C0AA C41 C42 110.7(10) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 113.7(11) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C39 C43 H43A 109.1 . . ?
C39 C43 H43B 109.1 . . ?
C42 C43 C39 112.3(10) . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
N9AA C44 C45 110.8(12) . . ?
N9AA C44 C49 123.9(13) . . ?
C45 C44 C49 125.1(13) . . ?
N10 C45 C44 112.6(12) . . ?
N10 C45 C46 125.1(13) . . ?
C44 C45 C46 122.4(14) . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
C45 C46 C47 108.1(14) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.7(14) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C47 C48 C49 113.6(13) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C44 C49 C48 108.1(12) . . ?
C44 C49 H49A 110.1 . . ?
C44 C49 H49B 110.1 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
O14 C53 C52 111.9(10) . . ?
O14 C53 C54 128.0(10) . . ?
C52 C53 C54 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 B3 117.3(10) . . ?
C55 C50 C51 120.0 . . ?
C55 C50 B3 121.8(10) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
N14 C56 H56 117.2 . . ?
C57 C56 N14 125.7(10) . . ?
C57 C56 H56 117.2 . . ?
C56 C57 C58 116.8(11) . . ?
C56 C57 B4 122.0(12) . . ?
C58 C57 B4 120.9(12) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.2(12) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(11) . . ?
C60 C59 H59 119.7 . . ?
N14 C60 H60 117.1 . . ?
C59 C60 N14 125.8(11) . . ?
C59 C60 H60 117.1 . . ?
N17 C61 C62 111.0(10) . . ?
N17 C61 C66 126.3(9) . . ?
C62 C61 C66 122.7(10) . . ?
N18 C62 C61 111.8(10) . . ?
N18 C62 C63 125.1(10) . . ?
C61 C62 C63 123.1(11) . . ?
C62 C63 C64 110.4(9) . . ?
C63 C64 C65 107.8(11) . . ?
C64 C65 C66 111.1(10) . . ?
C61 C66 C65 109.1(8) . . ?
N15 C67 C68 109.0(13) . . ?
N15 C67 C72 127.5(12) . . ?
C68 C67 C72 123.5(13) . . ?
N16 C68 C67 113.9(12) . . ?
N16 C68 C69 124.1(12) . . ?
C67 C68 C69 121.9(14) . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 H69C 110.3 . . ?
C68 C69 H69D 110.3 . . ?
C68 C69 C70A 107.3(15) . . ?
H69A C69 H69B 108.0 . . ?
H69C C69 H69D 108.5 . . ?
C70 C69 C68 111.0(16) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C70A C69 H69C 110.3 . . ?
C70A C69 H69D 110.3 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C69 C70 C71A 111(2) . . ?
H70A C70 H70B 108.0 . . ?
C71A C70 H70A 109.4 . . ?
C71A C70 H70B 109.4 . . ?
H71A C71 H71B 107.3 . . ?
C72 C71 H71A 108.1 . . ?
C72 C71 H71B 108.1 . . ?
C70A C71 H71A 108.1 . . ?
C70A C71 H71B 108.1 . . ?
C70A C71 C72 117(3) . . ?
C67 C72 C71 106.5(19) . . ?
C67 C72 H72C 110.4 . . ?
C67 C72 H72D 110.4 . . ?
C67 C72 H72A 109.1 . . ?
C67 C72 H72B 109.1 . . ?
C67 C72 C71A 112.4(17) . . ?
C71 C72 H72C 110.4 . . ?
C71 C72 H72D 110.4 . . ?
H72C C72 H72D 108.6 . . ?
H72A C72 H72B 107.9 . . ?
C71A C72 H72A 109.1 . . ?
C71A C72 H72B 109.1 . . ?
N19 C73 C74 112.9(9) . . ?
N19 C73 C78 127.7(9) . . ?
C74 C73 C78 119.5(9) . . ?
N20 C74 C73 110.0(10) . . ?
N20 C74 C75 128.2(10) . . ?
C73 C74 C75 121.8(10) . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 C74 112.0(10) . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C75 C76 H76A 109.1 . . ?
C75 C76 H76B 109.1 . . ?
C75 C76 C77 112.6(12) . . ?
H76A C76 H76B 107.8 . . ?
C77 C76 H76A 109.1 . . ?
C77 C76 H76B 109.1 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 C76 110.8(10) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C73 C78 H78A 109.0 . . ?
C73 C78 H78B 109.0 . . ?
C77 C78 C73 112.9(9) . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
N27 C79 H79 116.7 . . ?
N27 C79 C80 126.5(9) . . ?
C80 C79 H79 116.7 . . ?
C79 C80 C81 114.5(9) . . ?
C79 C80 B5 120.1(9) . . ?
C81 C80 B5 125.4(11) . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.4(12) . . ?
C82 C81 H81 119.3 . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 119.1(11) . . ?
C83 C82 H82 120.5 . . ?
N27 C83 H83 119.1 . . ?
C82 C83 N27 121.9(10) . . ?
C82 C83 H83 119.1 . . ?
C85 C84 B6 117.4(13) . . ?
C89 C84 C85 116.5(12) . . ?
C89 C84 B6 125.9(15) . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.9(16) . . ?
C86 C85 H85 119.1 . . ?
C85 C86 H86 120.8 . . ?
C85 C86 C87 118.5(16) . . ?
C87 C86 H86 120.8 . . ?
O27 C87 C86 122.3(16) . . ?
C88 C87 O27 118.8(15) . . ?
C88 C87 C86 118.9(12) . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.3(16) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 C88 123.9(17) . . ?
C84 C89 H89 118.1 . . ?
C88 C89 H89 118.1 . . ?
O27 C90 H90A 108.9 . . ?
O27 C90 H90B 108.9 . . ?
O27 C90 C91 113.5(14) . . ?
H90A C90 H90B 107.7 . . ?
C91 C90 H90A 108.9 . . ?
C91 C90 H90B 108.9 . . ?
C90 C91 H91A 108.3 . . ?
C90 C91 H91B 108.3 . . ?
C90 C91 C92 115.8(16) . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
O28 C92 C91 104.5(13) . . ?
O28 C92 H92A 110.9 . . ?
O28 C92 H92B 110.9 . . ?
C91 C92 H92A 110.9 . . ?
C91 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C94 C93 B7 119.2(11) . . ?
C98 C93 C94 116.3(11) . . ?
C98 C93 B7 124.0(11) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 C93 119.3(13) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 118.9 . . ?
C96 C95 C94 122.2(12) . . ?
C96 C95 H95 118.9 . . ?
O28 C96 C95 127.0(13) . . ?
O28 C96 C97 115.4(12) . . ?
C97 C96 C95 117.5(12) . . ?
C96 C97 H97 120.2 . . ?
C96 C97 C98 119.6(11) . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 124.7(11) . . ?
C93 C98 H98 117.7 . . ?
C97 C98 H98 117.7 . . ?
N23 C99 C100 112.6(12) . . ?
N23 C99 C104 123.4(12) . . ?
C100 C99 C104 123.9(11) . . ?
N24 C100 C99 110.8(11) . . ?
N24 C100 C101 126.0(11) . . ?
C99 C100 C101 123.2(12) . . ?
C100 C101 H10C 109.9 . . ?
C100 C101 H10D 109.9 . . ?
C100 C101 C102 108.8(10) . . ?
H10C C101 H10D 108.3 . . ?
C102 C101 H10C 109.9 . . ?
C102 C101 H10D 109.9 . . ?
C101 C102 H10E 108.8 . . ?
C101 C102 H10F 108.8 . . ?
H10E C102 H10F 107.7 . . ?
C103 C102 C101 113.6(10) . . ?
C103 C102 H10E 108.8 . . ?
C103 C102 H10F 108.8 . . ?
C102 C103 H10G 108.5 . . ?
C102 C103 H10H 108.5 . . ?
C102 C103 C104 115.2(13) . . ?
H10G C103 H10H 107.5 . . ?
C104 C103 H10G 108.5 . . ?
C104 C103 H10H 108.5 . . ?
C99 C104 C103 108.9(10) . . ?
C99 C104 H10I 109.9 . . ?
C99 C104 H10J 109.9 . . ?
C103 C104 H10I 109.9 . . ?
C103 C104 H10J 109.9 . . ?
H10I C104 H10J 108.3 . . ?
N21 C105 C106 114.6(12) . . ?
N21 C105 C110 126.1(13) . . ?
C106 C105 C110 119.2(14) . . ?
N22 C106 C105 108.6(14) . . ?
N22 C106 C107 127.7(13) . . ?
C105 C106 C107 123.6(13) . . ?
C106 C107 H10K 109.3 . . ?
C106 C107 H10L 109.3 . . ?
C106 C107 C108 111.6(14) . . ?
H10K C107 H10L 108.0 . . ?
C108 C107 H10K 109.3 . . ?
C108 C107 H10L 109.3 . . ?
C107 C108 H10M 109.6 . . ?
C107 C108 H10N 109.6 . . ?
C107 C108 C109 110.2(13) . . ?
H10M C108 H10N 108.1 . . ?
C109 C108 H10M 109.6 . . ?
C109 C108 H10N 109.6 . . ?
C108 C109 H10O 109.4 . . ?
C108 C109 H10P 109.4 . . ?
H10O C109 H10P 108.0 . . ?
C110 C109 C108 111.0(15) . . ?
C110 C109 H10O 109.4 . . ?
C110 C109 H10P 109.4 . . ?
C105 C110 H11C 109.1 . . ?
C105 C110 H11D 109.1 . . ?
C109 C110 C105 112.3(12) . . ?
C109 C110 H11C 109.1 . . ?
C109 C110 H11D 109.1 . . ?
H11C C110 H11D 107.9 . . ?
N25 C111 C112 108.8(11) . . ?
N25 C111 C116 127.7(12) . . ?
C112 C111 C116 123.5(11) . . ?
N26 C112 C111 112.9(11) . . ?
N26 C112 C113 125.8(11) . . ?
C111 C112 C113 121.3(11) . . ?
C112 C113 H11E 110.0 . . ?
C112 C113 H11F 110.0 . . ?
C112 C113 H11G 108.3 . . ?
C112 C113 H11H 108.3 . . ?
C112 C113 C114 108.5(13) . . ?
H11E C113 H11F 108.4 . . ?
H11G C113 H11H 107.4 . . ?
C114 C113 H11E 110.0 . . ?
C114 C113 H11F 110.0 . . ?
C1A C113 C112 115.8(14) . . ?
C1A C113 H11G 108.3 . . ?
C1A C113 H11H 108.3 . . ?
C113 C114 H11I 108.0 . . ?
C113 C114 H11J 108.0 . . ?
H11I C114 H11J 107.3 . . ?
C12 C114 C113 117(2) . . ?
C12 C114 H11I 108.0 . . ?
C12 C114 H11J 108.0 . . ?
H11K C115 H11L 108.7 . . ?
C116 C115 H11K 110.5 . . ?
C116 C115 H11L 110.5 . . ?
C116 C115 C1A 106.3(17) . . ?
C1A C115 H11K 110.5 . . ?
C1A C115 H11L 110.5 . . ?
C111 C116 C115 111.1(13) . . ?
C111 C116 H11O 109.4 . . ?
C111 C116 H11P 109.4 . . ?
C111 C116 H11M 109.3 . . ?
C111 C116 H11N 109.3 . . ?
C115 C116 H11O 109.4 . . ?
C115 C116 H11P 109.4 . . ?
H11O C116 H11P 108.0 . . ?
H11M C116 H11N 108.0 . . ?
C12 C116 C111 111.6(15) . . ?
C12 C116 H11M 109.3 . . ?
C12 C116 H11N 109.3 . . ?
N28 C117 H117 117.3 . . ?
N28 C117 C118 125.4(12) . . ?
C118 C117 H117 117.3 . . ?
C117 C118 B8 122.6(12) . . ?
C119 C118 C117 114.5(11) . . ?
C119 C118 B8 122.9(11) . . ?
C3CA C119 H119 118.9 . . ?
C118 C119 C3CA 122.1(13) . . ?
C118 C119 H119 118.9 . . ?
N28 C120 H120 119.3 . . ?
C3CA C120 N28 121.3(12) . . ?
C3CA C120 H120 119.3 . . ?
O1 B1 C20 108.8(10) . . ?
O3 B1 O1 112.9(12) . . ?
O3 B1 C20 107.0(10) . . ?
O5 B1 O1 106.7(11) . . ?
O5 B1 O3 111.7(12) . . ?
O5 B1 C20 109.7(11) . . ?
O2 B2AA C24 107.9(10) . . ?
O4 B2AA O2 113.7(11) . . ?
O4 B2AA O6 110.1(11) . . ?
O4 B2AA C24 110.9(10) . . ?
O6 B2AA O2 106.5(11) . . ?
O6 B2AA C24 107.5(10) . . ?
O7 B3 O11 110.7(11) . . ?
O7 B3 C50 110.0(12) . . ?
O9 B3 O7 110.4(13) . . ?
O9 B3 O11 110.3(12) . . ?
O9 B3 C50 112.2(10) . . ?
O11 B3 C50 103.1(12) . . ?
O8 B4 O10 111.0(12) . . ?
O8 B4 O12 111.5(13) . . ?
O8 B4 C57 111.2(11) . . ?
O10 B4 O12 108.6(12) . . ?
O10 B4 C57 104.0(12) . . ?
O12 B4 C57 110.2(11) . . ?
O15 B5 O17 109.5(10) . . ?
O15 B5 C80 107.3(10) . . ?
O17 B5 C80 104.3(9) . . ?
O19 B5 O15 112.1(10) . . ?
O19 B5 O17 112.7(10) . . ?
O19 B5 C80 110.4(9) . . ?
O16 B6 O18 111.5(11) . . ?
O16 B6 O20 107.9(11) . . ?
O16 B6 C84 111.9(13) . . ?
O18 B6 O20 109.3(12) . . ?
O18 B6 C84 106.8(10) . . ?
O20 B6 C84 109.5(11) . . ?
O21 B7 O23 115.3(13) . . ?
O21 B7 O25 115.8(13) . . ?
O21 B7 C93 113.0(11) . . ?
O23 B7 C93 104.5(11) . . ?
O25 B7 O23 103.0(11) . . ?
O25 B7 C93 103.9(11) . . ?
O22 B8 C118 108.6(12) . . ?
O24 B8 O22 111.1(10) . . ?
O24 B8 C118 109.6(10) . . ?
O26 B8 O22 108.4(11) . . ?
O26 B8 O24 111.7(13) . . ?
O26 B8 C118 107.4(10) . . ?
C15 C16A H16C 107.3 . . ?
C15 C16A H16D 107.3 . . ?
H16C C16A H16D 106.9 . . ?
C17A C16A C15 120(3) . . ?
C17A C16A H16C 107.3 . . ?
C17A C16A H16D 107.3 . . ?
C18 C17A H17C 110.0 . . ?
C18 C17A H17D 110.0 . . ?
C16A C17A C18 109(3) . . ?
C16A C17A H17C 110.0 . . ?
C16A C17A H17D 110.0 . . ?
H17C C17A H17D 108.4 . . ?
C70 C71A H71C 110.7 . . ?
C70 C71A H71D 110.7 . . ?
C72 C71A C70 105(2) . . ?
C72 C71A H71C 110.7 . . ?
C72 C71A H71D 110.7 . . ?
H71C C71A H71D 108.8 . . ?
C69 C70A H70C 110.5 . . ?
C69 C70A H70D 110.5 . . ?
C71 C70A C69 106(3) . . ?
C71 C70A H70C 110.5 . . ?
C71 C70A H70D 110.5 . . ?
H70C C70A H70D 108.7 . . ?
C114 C12 C116 112(2) . . ?
C114 C12 H12A 109.3 . . ?
C114 C12 H12B 109.3 . . ?
C116 C12 H12A 109.3 . . ?
C116 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C113 C1A C115 105.3(19) . . ?
C113 C1A H1AA 110.7 . . ?
C113 C1A H1AB 110.7 . . ?
C115 C1A H1AA 110.7 . . ?
C115 C1A H1AB 110.7 . . ?
H1AA C1A H1AB 108.8 . . ?
O14 C32A H32A 111.4 . . ?
O14 C32A H32B 111.4 . . ?
O14 C32A C31A 101.9(14) . . ?
H32A C32A H32B 109.2 . . ?
C31A C32A H32A 111.4 . . ?
C31A C32A H32B 111.4 . . ?
C32A C31A H31A 108.5 . . ?
C32A C31A H31B 108.5 . . ?
C32A C31A C30A 115.1(14) . . ?
H31A C31A H31B 107.5 . . ?
C30A C31A H31A 108.5 . . ?
C30A C31A H31B 108.5 . . ?
C31A C30A H30A 109.9 . . ?
C31A C30A H30B 109.9 . . ?
H30A C30A H30B 108.3 . . ?
O13A C30A C31A 109.0(13) . . ?
O13A C30A H30A 109.9 . . ?
O13A C30A H30B 109.9 . . ?
C30A O13A C27 113.1(13) . . ?
F1 B9 F3 112.8(11) . . ?
F4 B9 F1 103.7(10) . . ?
F4 B9 F3 107.1(10) . . ?
F4 B9 F2 114.2(11) . . ?
F2 B9 F1 114.3(11) . . ?
F2 B9 F3 104.7(10) . . ?
F7 B10 F5 107.1(10) . . ?
F7 B10 F8 110.3(11) . . ?
F6 B10 F7 112.8(11) . . ?
F6 B10 F5 108.4(11) . . ?
F6 B10 F8 111.6(11) . . ?
F8 B10 F5 106.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N13 C19 C20 -178.3(9) . . . . ?
Pd1 N13 C23 C22 178.9(9) . . . . ?
Pd1 N14 C56 C57 170.1(10) 2_766 . . . ?
Pd1 N14 C60 C59 -172.0(10) 2_766 . . . ?
Pd1 N27 C79 C80 172.7(10) . . . . ?
Pd1 N27 C83 C82 -175.0(11) . . . . ?
Pd1 N28 C117 C118 -169.9(10) 2_766 . . . ?
Pd1 N28 C120 C3CA 170.3(10) 2_766 . . . ?
Fe1 N1 C1 C2 6.0(16) . . . . ?
Fe1 N1 C1 C6 -173.4(10) . . . . ?
Fe1 N2 C2 C1 7.7(19) . . . . ?
Fe1 N2 C2 C3 -179.5(12) . . . . ?
Fe1 N3 C7 C8 5.7(15) . . . . ?
Fe1 N3 C7 C11 -176.6(11) . . . . ?
Fe1 N4 C8 C7 5.3(16) . . . . ?
Fe1 N4 C8 C9 -170.7(10) . . . . ?
Fe1 N5 C13 C14 5(2) . . . . ?
Fe1 N5 C13 C18 -173.6(14) . . . . ?
Fe1 N6 C14 C13 -0.1(19) . . . . ?
Fe1 N6 C14 C15 179.9(13) . . . . ?
Fe2 N7 C33 C34 -2.4(17) . . . . ?
Fe2 N7 C33 C38 -179.0(11) . . . . ?
Fe2 N8 C34 C33 -3.7(16) . . . . ?
Fe2 N8 C34 C35 175.9(10) . . . . ?
Fe2 N9AA C44 C45 -3.9(16) . . . . ?
Fe2 N9AA C44 C49 179.9(10) . . . . ?
Fe2 N10 C45 C44 -6.8(17) . . . . ?
Fe2 N10 C45 C46 171.1(11) . . . . ?
Fe2 N11 C39 C40 -7.5(16) . . . . ?
Fe2 N11 C39 C43 170.2(10) . . . . ?
Fe2 N12 C40 C0AA 179.4(12) . . . . ?
Fe2 N12 C40 C39 -5.9(18) . . . . ?
Fe3 N15 C67 C68 -2.2(18) . . . . ?
Fe3 N15 C67 C72 177.0(13) . . . . ?
Fe3 N16 C68 C67 -9.5(18) . . . . ?
Fe3 N16 C68 C69 167.5(12) . . . . ?
Fe3 N17 C61 C62 -5.2(15) . . . . ?
Fe3 N17 C61 C66 173.4(10) . . . . ?
Fe3 N18 C62 C61 -3.1(17) . . . . ?
Fe3 N18 C62 C63 173.9(10) . . . . ?
Fe3 N19 C73 C74 -8.8(13) . . . . ?
Fe3 N19 C73 C78 170.7(9) . . . . ?
Fe3 N20 C74 C73 -5.3(13) . . . . ?
Fe3 N20 C74 C75 174.6(10) . . . . ?
Fe4 N21 C105 C106 4.5(16) . . . . ?
Fe4 N21 C105 C110 -171.9(10) . . . . ?
Fe4 N22 C106 C105 5.6(17) . . . . ?
Fe4 N22 C106 C107 -177.5(11) . . . . ?
Fe4 N23 C99 C100 5.5(18) . . . . ?
Fe4 N23 C99 C104 -178.0(10) . . . . ?
Fe4 N24 C100 C99 2.9(16) . . . . ?
Fe4 N24 C100 C101 -179.5(10) . . . . ?
Fe4 N25 C111 C112 0.4(17) . . . . ?
Fe4 N25 C111 C116 179.4(12) . . . . ?
Fe4 N26 C112 C111 7.2(17) . . . . ?
Fe4 N26 C112 C113 -173.1(11) . . . . ?
O1 N1 C1 C2 177.0(11) . . . . ?
O1 N1 C1 C6 -2(2) . . . . ?
O2 N2 C2 C1 -178.9(13) . . . . ?
O2 N2 C2 C3 -6(2) . . . . ?
O3 N3 C7 C8 178.1(11) . . . . ?
O3 N3 C7 C11 -4(2) . . . . ?
O4 N4 C8 C7 179.0(10) . . . . ?
O4 N4 C8 C9 3(2) . . . . ?
O5 N5 C13 C14 178.9(14) . . . . ?
O5 N5 C13 C18 0(3) . . . . ?
O6 N6 C14 C13 179.9(13) . . . . ?
O6 N6 C14 C15 0(3) . . . . ?
O7 N7 C33 C34 179.3(11) . . . . ?
O7 N7 C33 C38 3(2) . . . . ?
O8 N8 C34 C33 179.8(11) . . . . ?
O8 N8 C34 C35 -1(2) . . . . ?
O9 N11 C39 C40 -179.6(11) . . . . ?
O9 N11 C39 C43 -2(2) . . . . ?
O10 N10 C45 C44 -178.2(12) . . . . ?
O10 N10 C45 C46 0(2) . . . . ?
O11 N9AA C44 C45 -178.6(11) . . . . ?
O11 N9AA C44 C49 5(2) . . . . ?
O12 N12 C40 C0AA 5(2) . . . . ?
O12 N12 C40 C39 179.9(11) . . . . ?
O14 C53 C52 C51 177.7(13) . . . . ?
O14 C53 C54 C55 -177.3(16) . . . . ?
O14 C32A C31A C30A 55(2) . . . . ?
O15 N15 C67 C68 -175.9(11) . . . . ?
O15 N15 C67 C72 3(2) . . . . ?
O16 N16 C68 C67 -175.7(12) . . . . ?
O16 N16 C68 C69 1(2) . . . . ?
O17 N17 C61 C62 -177.8(10) . . . . ?
O17 N17 C61 C66 0.8(19) . . . . ?
O18 N18 C62 C61 -174.1(10) . . . . ?
O18 N18 C62 C63 3(2) . . . . ?
O19 N19 C73 C74 -178.0(9) . . . . ?
O19 N19 C73 C78 1.4(18) . . . . ?
O20 N20 C74 C73 -178.2(9) . . . . ?
O20 N20 C74 C75 1.8(18) . . . . ?
O21 N21 C105 C106 176.5(11) . . . . ?
O21 N21 C105 C110 0(2) . . . . ?
O22 N22 C106 C105 175.8(11) . . . . ?
O22 N22 C106 C107 -7(2) . . . . ?
O23 N23 C99 C100 177.4(13) . . . . ?
O23 N23 C99 C104 -6(2) . . . . ?
O24 N24 C100 C99 -179.5(11) . . . . ?
O24 N24 C100 C101 -2(2) . . . . ?
O25 N25 C111 C112 178.8(11) . . . . ?
O25 N25 C111 C116 -2(2) . . . . ?
O26 N26 C112 C111 -179.3(12) . . . . ?
O26 N26 C112 C113 0(2) . . . . ?
O27 C87 C88 C89 178.4(14) . . . . ?
O27 C90 C91 C92 61.1(18) . . . . ?
O28 C96 C97 C98 177.0(13) . . . . ?
N1 Fe1 N2 O2 -176.7(14) . . . . ?
N1 Fe1 N2 C2 -3.8(13) . . . . ?
N1 Fe1 N4 O4 108.5(9) . . . . ?
N1 Fe1 N4 C8 -78.0(12) . . . . ?
N1 O1 B1 O3 -62.0(15) . . . . ?
N1 O1 B1 O5 61.1(14) . . . . ?
N1 O1 B1 C20 179.4(11) . . . . ?
N1 C1 C2 N2 -8.3(19) . . . . ?
N1 C1 C2 C3 178.8(14) . . . . ?
N1 C1 C6 C5 163.5(14) . . . . ?
N2 Fe1 N4 O4 36.6(10) . . . . ?
N2 Fe1 N4 C8 -149.9(11) . . . . ?
N2 O2 B2AA O4 51.4(16) . . . . ?
N2 O2 B2AA O6 -70.0(15) . . . . ?
N2 O2 B2AA C24 174.8(12) . . . . ?
N2 C2 C3 C4 175.8(16) . . . . ?
N3 Fe1 N2 O2 -111.6(13) . . . . ?
N3 Fe1 N2 C2 61.3(17) . . . . ?
N3 Fe1 N4 O4 -175.3(10) . . . . ?
N3 Fe1 N4 C8 -1.8(11) . . . . ?
N3 O3 B1 O1 56.1(16) . . . . ?
N3 O3 B1 O5 -64.1(16) . . . . ?
N3 O3 B1 C20 175.8(11) . . . . ?
N3 C7 C8 N4 -6.7(16) . . . . ?
N3 C7 C8 C9 169.7(11) . . . . ?
N3 C7 C11 C3AA 173.0(13) . . . . ?
N4 Fe1 N2 O2 -48.2(13) . . . . ?
N4 Fe1 N2 C2 124.7(14) . . . . ?
N4 O4 B2AA O2 -62.9(15) . . . . ?
N4 O4 B2AA O6 56.5(13) . . . . ?
N4 O4 B2AA C24 175.4(10) . . . . ?
N4 C8 C9 C10 166.4(13) . . . . ?
N5 Fe1 N2 O2 108.1(13) . . . . ?
N5 Fe1 N2 C2 -79.0(15) . . . . ?
N5 Fe1 N4 O4 -111.9(10) . . . . ?
N5 Fe1 N4 C8 61.6(14) . . . . ?
N5 O5 B1 O1 -68.5(15) . . . . ?
N5 O5 B1 O3 55.3(16) . . . . ?
N5 O5 B1 C20 173.8(12) . . . . ?
N5 C13 C14 N6 -3(2) . . . . ?
N5 C13 C14 C15 176.7(16) . . . . ?
N5 C13 C18 C17 -170(2) . . . . ?
N5 C13 C18 C17A 157(2) . . . . ?
N6 Fe1 N2 O2 38.9(13) . . . . ?
N6 Fe1 N2 C2 -148.2(14) . . . . ?
N6 Fe1 N4 O4 -48.1(10) . . . . ?
N6 Fe1 N4 C8 125.4(11) . . . . ?
N6 O6 B2AA O2 57.5(15) . . . . ?
N6 O6 B2AA O4 -66.2(14) . . . . ?
N6 O6 B2AA C24 172.9(11) . . . . ?
N6 C14 C15 C16 154(2) . . . . ?
N6 C14 C15 C16A -180(2) . . . . ?
N7 Fe2 N12 O12 -110.3(12) . . . . ?
N7 Fe2 N12 C40 76.3(14) . . . . ?
N7 O7 B3 O9 67.4(14) . . . . ?
N7 O7 B3 O11 -55.1(16) . . . . ?
N7 O7 B3 C50 -168.3(11) . . . . ?
N7 C33 C34 N8 3.7(17) . . . . ?
N7 C33 C34 C35 -175.9(12) . . . . ?
N7 C33 C38 C37 -175.8(15) . . . . ?
N8 Fe2 N7 O7 178.5(13) . . . . ?
N8 Fe2 N7 C33 0.5(12) . . . . ?
N8 Fe2 N12 O12 -40.0(12) . . . . ?
N8 Fe2 N12 C40 146.6(13) . . . . ?
N8 O8 B4 O10 68.8(14) . . . . ?
N8 O8 B4 O12 -52.4(15) . . . . ?
N8 O8 B4 C57 -175.9(10) . . . . ?
N8 C34 C35 C36 -170.9(14) . . . . ?
N9AA Fe2 N7 O7 51.2(12) . . . . ?
N9AA Fe2 N7 C33 -126.7(12) . . . . ?
N9AA Fe2 N12 O12 109.4(12) . . . . ?
N9AA Fe2 N12 C40 -63.9(16) . . . . ?
N9AA O11 B3 O7 67.3(16) . . . . ?
N9AA O11 B3 O9 -55.1(14) . . . . ?
N9AA O11 B3 C50 -175.1(11) . . . . ?
N9AA C44 C45 N10 6.7(18) . . . . ?
N9AA C44 C45 C46 -171.4(13) . . . . ?
N9AA C44 C49 C48 -178.0(13) . . . . ?
N10 Fe2 N7 O7 113.4(12) . . . . ?
N10 Fe2 N7 C33 -64.6(16) . . . . ?
N10 Fe2 N12 O12 47.2(12) . . . . ?
N10 Fe2 N12 C40 -126.2(13) . . . . ?
N10 O10 B4 O8 -54.3(14) . . . . ?
N10 O10 B4 O12 68.6(16) . . . . ?
N10 O10 B4 C57 -174.0(11) . . . . ?
N10 C45 C46 C47 -161.9(15) . . . . ?
N11 Fe2 N7 O7 -36.4(12) . . . . ?
N11 Fe2 N7 C33 145.7(13) . . . . ?
N11 Fe2 N12 O12 175.2(13) . . . . ?
N11 Fe2 N12 C40 1.8(12) . . . . ?
N11 O9 B3 O7 -56.1(15) . . . . ?
N11 O9 B3 O11 66.6(14) . . . . ?
N11 O9 B3 C50 -179.1(11) . . . . ?
N11 C39 C40 N12 8.1(17) . . . . ?
N11 C39 C40 C0AA -176.8(13) . . . . ?
N11 C39 C43 C42 -166.0(13) . . . . ?
N12 Fe2 N7 O7 -106.7(12) . . . . ?
N12 Fe2 N7 C33 75.4(13) . . . . ?
N12 O12 B4 O8 64.1(15) . . . . ?
N12 O12 B4 O10 -58.5(16) . . . . ?
N12 O12 B4 C57 -171.9(12) . . . . ?
N13 C19 C20 C21 -0.9(19) . . . . ?
N13 C19 C20 B1 179.8(11) . . . . ?
N14 C56 C57 C58 2.4(19) . . . . ?
N14 C56 C57 B4 176.2(11) . . . . ?
N15 Fe3 N17 O17 -31.7(9) . . . . ?
N15 Fe3 N17 C61 156.3(11) . . . . ?
N15 O15 B5 O17 -58.2(13) . . . . ?
N15 O15 B5 O19 67.7(12) . . . . ?
N15 O15 B5 C80 -170.8(10) . . . . ?
N15 C67 C68 N16 7(2) . . . . ?
N15 C67 C68 C69 -169.7(15) . . . . ?
N15 C67 C72 C71 159(2) . . . . ?
N15 C67 C72 C71A -173(2) . . . . ?
N16 Fe3 N15 O15 171.1(11) . . . . ?
N16 Fe3 N15 C67 -1.9(12) . . . . ?
N16 Fe3 N17 O17 -106.1(9) . . . . ?
N16 Fe3 N17 C61 81.9(11) . . . . ?
N16 O16 B6 O18 66.0(12) . . . . ?
N16 O16 B6 O20 -54.0(12) . . . . ?
N16 O16 B6 C84 -174.5(9) . . . . ?
N16 C68 C69 C70 -161.0(19) . . . . ?
N16 C68 C69 C70A 163.2(16) . . . . ?
N17 Fe3 N15 O15 47.9(10) . . . . ?
N17 Fe3 N15 C67 -125.1(12) . . . . ?
N17 O17 B5 O15 73.4(12) . . . . ?
N17 O17 B5 O19 -52.2(12) . . . . ?
N17 O17 B5 C80 -172.0(9) . . . . ?
N17 C61 C62 N18 5.1(17) . . . . ?
N17 C61 C62 C63 -172.0(12) . . . . ?
N17 C61 C66 C65 159.9(13) . . . . ?
N18 Fe3 N15 O15 108.2(11) . . . . ?
N18 Fe3 N15 C67 -64.9(16) . . . . ?
N18 Fe3 N17 O17 175.0(10) . . . . ?
N18 Fe3 N17 C61 2.9(10) . . . . ?
N18 O18 B6 O16 -53.6(13) . . . . ?
N18 O18 B6 O20 65.6(14) . . . . ?
N18 O18 B6 C84 -176.0(11) . . . . ?
N18 C62 C63 C64 159.1(14) . . . . ?
N19 Fe3 N15 O15 -38.2(10) . . . . ?
N19 Fe3 N15 C67 148.7(12) . . . . ?
N19 Fe3 N17 O17 53.1(9) . . . . ?
N19 Fe3 N17 C61 -119.0(10) . . . . ?
N19 O19 B5 O15 -54.3(11) . . . . ?
N19 O19 B5 O17 69.9(11) . . . . ?
N19 O19 B5 C80 -174.0(8) . . . . ?
N19 C73 C74 N20 8.8(15) . . . . ?
N19 C73 C74 C75 -171.1(11) . . . . ?
N19 C73 C78 C77 -165.9(12) . . . . ?
N20 Fe3 N15 O15 -111.1(10) . . . . ?
N20 Fe3 N15 C67 75.8(13) . . . . ?
N20 Fe3 N17 O17 113.2(9) . . . . ?
N20 Fe3 N17 C61 -58.8(13) . . . . ?
N20 O20 B6 O16 69.0(13) . . . . ?
N20 O20 B6 O18 -52.4(15) . . . . ?
N20 O20 B6 C84 -169.0(11) . . . . ?
N20 C74 C75 C76 -174.4(12) . . . . ?
N21 Fe4 N22 O22 -172.1(12) . . . . ?
N21 Fe4 N22 C106 -2.8(12) . . . . ?
N21 Fe4 N25 O25 39.6(12) . . . . ?
N21 Fe4 N25 C111 -142.2(12) . . . . ?
N21 O21 B7 O23 -64.3(15) . . . . ?
N21 O21 B7 O25 56.1(16) . . . . ?
N21 O21 B7 C93 175.6(10) . . . . ?
N21 C105 C106 N22 -6.2(17) . . . . ?
N21 C105 C106 C107 176.7(13) . . . . ?
N21 C105 C110 C109 -164.6(14) . . . . ?
N22 Fe4 N25 O25 111.1(11) . . . . ?
N22 Fe4 N25 C111 -70.8(13) . . . . ?
N22 O22 B8 O24 57.7(15) . . . . ?
N22 O22 B8 O26 -65.4(14) . . . . ?
N22 O22 B8 C118 178.3(10) . . . . ?
N22 C106 C107 C108 -154.2(15) . . . . ?
N23 Fe4 N22 O22 -109.2(12) . . . . ?
N23 Fe4 N22 C106 60.1(17) . . . . ?
N23 Fe4 N25 O25 -46.3(12) . . . . ?
N23 Fe4 N25 C111 131.8(12) . . . . ?
N23 O23 B7 O21 55.4(16) . . . . ?
N23 O23 B7 O25 -71.7(15) . . . . ?
N23 O23 B7 C93 180.0(12) . . . . ?
N23 C99 C100 N24 -5.2(18) . . . . ?
N23 C99 C100 C101 177.2(13) . . . . ?
N23 C99 C104 C103 -164.5(14) . . . . ?
N24 Fe4 N22 O22 -44.2(11) . . . . ?
N24 Fe4 N22 C106 125.1(12) . . . . ?
N24 Fe4 N25 O25 -108.0(12) . . . . ?
N24 Fe4 N25 C111 70.1(14) . . . . ?
N24 O24 B8 O22 -67.6(15) . . . . ?
N24 O24 B8 O26 53.5(14) . . . . ?
N24 O24 B8 C118 172.4(11) . . . . ?
N24 C100 C101 C102 -163.2(13) . . . . ?
N25 Fe4 N22 O22 112.9(11) . . . . ?
N25 Fe4 N22 C106 -77.8(13) . . . . ?
N25 O25 B7 O21 -61.2(15) . . . . ?
N25 O25 B7 O23 65.6(14) . . . . ?
N25 O25 B7 C93 174.4(11) . . . . ?
N25 C111 C112 N26 -4.8(18) . . . . ?
N25 C111 C112 C113 175.5(13) . . . . ?
N25 C111 C116 C115 169.6(16) . . . . ?
N25 C111 C116 C12 -156.9(18) . . . . ?
N26 Fe4 N22 O22 42.5(11) . . . . ?
N26 Fe4 N22 C106 -148.2(13) . . . . ?
N26 Fe4 N25 O25 -175.7(13) . . . . ?
N26 Fe4 N25 C111 2.5(12) . . . . ?
N26 O26 B8 O22 56.0(15) . . . . ?
N26 O26 B8 O24 -66.7(15) . . . . ?
N26 O26 B8 C118 173.1(11) . . . . ?
N26 C112 C113 C114 -168.7(17) . . . . ?
N26 C112 C113 C1A 158.5(18) . . . . ?
N27 Pd1 N13 C19 -91.9(9) . . . . ?
N27 Pd1 N13 C23 89.6(9) . . . . ?
N27 C79 C80 C81 0(2) . . . . ?
N27 C79 C80 B5 179.8(12) . . . . ?
N28 Pd1 N13 C19 81.3(9) 2_766 . . . ?
N28 Pd1 N13 C23 -97.1(9) 2_766 . . . ?
N28 C117 C118 C119 5(2) . . . . ?
N28 C117 C118 B8 -176.6(12) . . . . ?
C0AA C41 C42 C43 62.3(15) . . . . ?
C1 C2 C3 C4 -12(2) . . . . ?
C2 C1 C6 C5 -15.8(19) . . . . ?
C2 C3 C4 C5 43.2(19) . . . . ?
C3 C4 C5 C6 -64.8(18) . . . . ?
C4 C5 C6 C1 48.8(18) . . . . ?
C6 C1 C2 N2 171.1(13) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C7 C8 C9 C10 -9.4(17) . . . . ?
C8 C7 C11 C3AA -9.7(19) . . . . ?
C8 C9 C10 C3AA 43.8(17) . . . . ?
C10 C3AA C11 C7 43.6(16) . . . . ?
C11 C3AA C10 C9 -62.6(15) . . . . ?
C11 C7 C8 N4 175.5(12) . . . . ?
C11 C7 C8 C9 -8.1(19) . . . . ?
C13 C14 C15 C16 -25(3) . . . . ?
C13 C14 C15 C16A 0(3) . . . . ?
C13 C18 C17A C16A 49(3) . . . . ?
C14 C13 C18 C17 11(3) . . . . ?
C14 C13 C18 C17A -22(3) . . . . ?
C14 C15 C16 C17 46(3) . . . . ?
C14 C15 C16A C17A 32(4) . . . . ?
C15 C16 C17 C18 -42(4) . . . . ?
C15 C16A C17A C18 -57(4) . . . . ?
C16 C15 C16A C17A 133(7) . . . . ?
C16 C17 C18 C13 14(4) . . . . ?
C16 C17 C18 C17A 109(5) . . . . ?
C17 C18 C17A C16A -50(3) . . . . ?
C18 C13 C14 N6 175.8(16) . . . . ?
C18 C13 C14 C15 -4(3) . . . . ?
C19 N13 C23 C22 0.2(15) . . . . ?
C19 C20 C21 C22 0.6(17) . . . . ?
C19 C20 B1 O1 69.8(15) . . . . ?
C19 C20 B1 O3 -52.5(16) . . . . ?
C19 C20 B1 O5 -173.8(11) . . . . ?
C20 C21 C22 C23 -0.1(17) . . . . ?
C21 C20 B1 O1 -109.5(13) . . . . ?
C21 C20 B1 O3 128.2(13) . . . . ?
C21 C20 B1 O5 6.9(16) . . . . ?
C21 C22 C23 N13 -0.3(19) . . . . ?
C23 N13 C19 C20 0.4(16) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C24 C29 C28 -3(2) . . . . ?
C25 C24 B2AA O2 -164.5(12) . . . . ?
C25 C24 B2AA O4 -39.4(17) . . . . ?
C25 C24 B2AA O6 81.0(15) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C25 C26 C27 O13A 174.0(14) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C26 C27 O13A C30A 19(2) . . . . ?
C27 C28 C29 C24 2(3) . . . . ?
C28 C27 O13A C30A -167.0(16) . . . . ?
C29 C24 C25 C26 3(2) . . . . ?
C29 C24 B2AA O2 13.0(19) . . . . ?
C29 C24 B2AA O4 138.1(13) . . . . ?
C29 C24 B2AA O6 -101.4(15) . . . . ?
C33 C34 C35 C36 8.7(19) . . . . ?
C34 C33 C38 C37 8(2) . . . . ?
C34 C35 C36 C37 -31(2) . . . . ?
C35 C36 C37 C38 41(3) . . . . ?
C36 C37 C38 C33 -28(2) . . . . ?
C38 C33 C34 N8 -179.6(13) . . . . ?
C38 C33 C34 C35 1(2) . . . . ?
C40 C0AA C41 C42 -42.4(16) . . . . ?
C40 C39 C43 C42 11.6(19) . . . . ?
C41 C0AA C40 N12 -174.4(15) . . . . ?
C41 C0AA C40 C39 12(2) . . . . ?
C41 C42 C43 C39 -44.4(16) . . . . ?
C43 C39 C40 N12 -169.8(12) . . . . ?
C43 C39 C40 C0AA 5(2) . . . . ?
C44 C45 C46 C47 16(2) . . . . ?
C45 C44 C49 C48 6.3(19) . . . . ?
C45 C46 C47 C48 -50(2) . . . . ?
C46 C47 C48 C49 66(2) . . . . ?
C47 C48 C49 C44 -40(2) . . . . ?
C49 C44 C45 N10 -177.2(13) . . . . ?
C49 C44 C45 C46 5(2) . . . . ?
C53 O14 C32A C31A 152.2(14) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C52 C51 C50 B3 -169.5(13) . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C50 B3 O7 -153.6(10) . . . . ?
C51 C50 B3 O9 -30.3(16) . . . . ?
C51 C50 B3 O11 88.4(12) . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C50 B3 O7 37.1(17) . . . . ?
C55 C50 B3 O9 160.4(10) . . . . ?
C55 C50 B3 O11 -80.9(13) . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C56 N14 C60 C59 -2.0(18) . . . . ?
C56 C57 C58 C59 -2.2(19) . . . . ?
C56 C57 B4 O8 177.6(11) . . . . ?
C56 C57 B4 O10 -62.8(15) . . . . ?
C56 C57 B4 O12 53.4(18) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C58 C57 B4 O8 -8.7(18) . . . . ?
C58 C57 B4 O10 110.8(15) . . . . ?
C58 C57 B4 O12 -132.9(14) . . . . ?
C58 C59 C60 N14 2(2) . . . . ?
C60 N14 C56 C57 -0.3(17) . . . . ?
C61 C62 C63 C64 -24.2(19) . . . . ?
C62 C61 C66 C65 -21.7(18) . . . . ?
C62 C63 C64 C65 51.3(15) . . . . ?
C63 C64 C65 C66 -67.9(14) . . . . ?
C64 C65 C66 C61 50.7(16) . . . . ?
C66 C61 C62 N18 -173.6(12) . . . . ?
C66 C61 C62 C63 9(2) . . . . ?
C67 C68 C69 C70 16(3) . . . . ?
C67 C68 C69 C70A -20(2) . . . . ?
C67 C72 C71A C70 -40(3) . . . . ?
C68 C67 C72 C71 -22(3) . . . . ?
C68 C67 C72 C71A 6(3) . . . . ?
C68 C69 C70 C71A -54(3) . . . . ?
C68 C69 C70A C71 48(3) . . . . ?
C69 C70 C71A C72 69(3) . . . . ?
C70 C69 C70A C71 -54(3) . . . . ?
C71 C72 C71A C70 43(4) . . . . ?
C72 C67 C68 N16 -171.9(15) . . . . ?
C72 C67 C68 C69 11(3) . . . . ?
C72 C71 C70A C69 -71(4) . . . . ?
C73 C74 C75 C76 5.6(16) . . . . ?
C74 C73 C78 C77 13.5(16) . . . . ?
C74 C75 C76 C77 -41.5(14) . . . . ?
C75 C76 C77 C78 66.0(14) . . . . ?
C76 C77 C78 C73 -48.9(15) . . . . ?
C78 C73 C74 N20 -170.7(10) . . . . ?
C78 C73 C74 C75 9.4(17) . . . . ?
C79 N27 C83 C82 -2(2) . . . . ?
C79 C80 C81 C82 4(2) . . . . ?
C79 C80 B5 O15 132.8(12) . . . . ?
C79 C80 B5 O17 16.6(16) . . . . ?
C79 C80 B5 O19 -104.7(13) . . . . ?
C80 C81 C82 C83 -7(2) . . . . ?
C81 C80 B5 O15 -46.9(17) . . . . ?
C81 C80 B5 O17 -163.1(13) . . . . ?
C81 C80 B5 O19 75.6(16) . . . . ?
C81 C82 C83 N27 6(2) . . . . ?
C83 N27 C79 C80 -0.8(19) . . . . ?
C84 C85 C86 C87 -3(3) . . . . ?
C85 C84 C89 C88 1(2) . . . . ?
C85 C84 B6 O16 171.9(12) . . . . ?
C85 C84 B6 O18 -65.9(16) . . . . ?
C85 C84 B6 O20 52.3(18) . . . . ?
C85 C86 C87 O27 -176.4(14) . . . . ?
C85 C86 C87 C88 4(2) . . . . ?
C86 C87 C88 C89 -2(2) . . . . ?
C87 O27 C90 C91 71.5(17) . . . . ?
C87 C88 C89 C84 -1(3) . . . . ?
C89 C84 C85 C86 1(2) . . . . ?
C89 C84 B6 O16 -13.4(19) . . . . ?
C89 C84 B6 O18 108.8(16) . . . . ?
C89 C84 B6 O20 -132.9(15) . . . . ?
C90 O27 C87 C86 11(2) . . . . ?
C90 O27 C87 C88 -169.5(15) . . . . ?
C90 C91 C92 O28 66.3(19) . . . . ?
C92 O28 C96 C95 -8(2) . . . . ?
C92 O28 C96 C97 168.5(14) . . . . ?
C93 C94 C95 C96 4(3) . . . . ?
C94 C93 C98 C97 0(2) . . . . ?
C94 C93 B7 O21 75.3(17) . . . . ?
C94 C93 B7 O23 -50.8(17) . . . . ?
C94 C93 B7 O25 -158.5(13) . . . . ?
C94 C95 C96 O28 178.0(16) . . . . ?
C94 C95 C96 C97 2(3) . . . . ?
C95 C96 C97 C98 -6(2) . . . . ?
C96 O28 C92 C91 -176.8(15) . . . . ?
C96 C97 C98 C93 6(2) . . . . ?
C98 C93 C94 C95 -5(2) . . . . ?
C98 C93 B7 O21 -96.9(16) . . . . ?
C98 C93 B7 O23 137.0(14) . . . . ?
C98 C93 B7 O25 29.3(19) . . . . ?
C99 C100 C101 C102 14.1(18) . . . . ?
C100 C99 C104 C103 12(2) . . . . ?
C100 C101 C102 C103 -44.8(15) . . . . ?
C101 C102 C103 C104 62.7(14) . . . . ?
C102 C103 C104 C99 -43.2(16) . . . . ?
C104 C99 C100 N24 178.4(13) . . . . ?
C104 C99 C100 C101 1(2) . . . . ?
C105 C106 C107 C108 22.3(19) . . . . ?
C106 C105 C110 C109 19.1(18) . . . . ?
C106 C107 C108 C109 -50(2) . . . . ?
C107 C108 C109 C110 65.1(19) . . . . ?
C108 C109 C110 C105 -47.6(17) . . . . ?
C110 C105 C106 N22 170.4(12) . . . . ?
C110 C105 C106 C107 -7(2) . . . . ?
C111 C112 C113 C114 11(2) . . . . ?
C111 C112 C113 C1A -22(2) . . . . ?
C111 C116 C12 C114 -49(3) . . . . ?
C112 C111 C116 C115 -12(2) . . . . ?
C112 C111 C116 C12 22(2) . . . . ?
C112 C113 C114 C12 -40(3) . . . . ?
C112 C113 C1A C115 56(2) . . . . ?
C113 C114 C12 C116 62(3) . . . . ?
C114 C113 C1A C115 -27(2) . . . . ?
C115 C116 C12 C114 47(3) . . . . ?
C116 C111 C112 N26 176.2(14) . . . . ?
C116 C111 C112 C113 -3(2) . . . . ?
C116 C115 C1A C113 -67(2) . . . . ?
C117 N28 C120 C3CA 5.7(18) . . . . ?
C117 C118 C119 C3CA -4(2) . . . . ?
C117 C118 B8 O22 -144.8(12) . . . . ?
C117 C118 B8 O24 -23.3(18) . . . . ?
C117 C118 B8 O26 98.2(14) . . . . ?
C119 C3CA C120 N28 -5(2) . . . . ?
C119 C118 B8 O22 33.7(17) . . . . ?
C119 C118 B8 O24 155.3(13) . . . . ?
C119 C118 B8 O26 -83.2(17) . . . . ?
C120 N28 C117 C118 -5.6(19) . . . . ?
C120 C3CA C119 C118 4(2) . . . . ?
B1 O1 N1 Fe1 3.6(15) . . . . ?
B1 O1 N1 C1 -167.2(12) . . . . ?
B1 O3 N3 Fe1 5.6(18) . . . . ?
B1 O3 N3 C7 -166.5(13) . . . . ?
B1 O5 N5 Fe1 10.5(19) . . . . ?
B1 O5 N5 C13 -162.9(15) . . . . ?
B1 C20 C21 C22 179.9(11) . . . . ?
B2AA O2 N2 Fe1 11.9(19) . . . . ?
B2AA O2 N2 C2 -161.3(14) . . . . ?
B2AA O4 N4 Fe1 8.5(15) . . . . ?
B2AA O4 N4 C8 -165.2(12) . . . . ?
B2AA O6 N6 Fe1 9.4(17) . . . . ?
B2AA O6 N6 C14 -170.6(14) . . . . ?
B2AA C24 C25 C26 -179.7(12) . . . . ?
B2AA C24 C29 C28 179.2(14) . . . . ?
B3 O7 N7 Fe2 -11.1(18) . . . . ?
B3 O7 N7 C33 167.0(13) . . . . ?
B3 O9 N11 Fe2 -11.3(15) . . . . ?
B3 O9 N11 C39 160.5(13) . . . . ?
B3 O11 N9AA Fe2 -9.5(16) . . . . ?
B3 O11 N9AA C44 165.1(12) . . . . ?
B3 C50 C55 C54 169.0(14) . . . . ?
B4 O8 N8 Fe2 -14.1(15) . . . . ?
B4 O8 N8 C34 162.3(12) . . . . ?
B4 O10 N10 Fe2 -11.2(17) . . . . ?
B4 O10 N10 C45 159.8(13) . . . . ?
B4 O12 N12 Fe2 -6.8(18) . . . . ?
B4 O12 N12 C40 167.2(13) . . . . ?
B4 C57 C58 C59 -176.2(12) . . . . ?
B5 O15 N15 Fe3 -9.3(14) . . . . ?
B5 O15 N15 C67 164.1(12) . . . . ?
B5 O17 N17 Fe3 -17.8(13) . . . . ?
B5 O17 N17 C61 154.6(11) . . . . ?
B5 O19 N19 Fe3 -14.6(11) . . . . ?
B5 O19 N19 C73 154.1(11) . . . . ?
B5 C80 C81 C82 -176.0(13) . . . . ?
B6 O16 N16 Fe3 -12.3(13) . . . . ?
B6 O16 N16 C68 153.2(12) . . . . ?
B6 O18 N18 Fe3 -10.8(15) . . . . ?
B6 O18 N18 C62 159.8(13) . . . . ?
B6 O20 N20 Fe3 -13.3(15) . . . . ?
B6 O20 N20 C74 159.4(12) . . . . ?
B6 C84 C85 C86 176.2(14) . . . . ?
B6 C84 C89 C88 -173.6(14) . . . . ?
B7 O21 N21 Fe4 7.5(17) . . . . ?
B7 O21 N21 C105 -163.7(12) . . . . ?
B7 O23 N23 Fe4 10.7(18) . . . . ?
B7 O23 N23 C99 -160.8(13) . . . . ?
B7 O25 N25 Fe4 0.0(17) . . . . ?
B7 O25 N25 C111 -178.3(12) . . . . ?
B7 C93 C94 C95 -177.4(14) . . . . ?
B7 C93 C98 C97 172.4(14) . . . . ?
B8 O22 N22 Fe4 5.4(16) . . . . ?
B8 O22 N22 C106 -164.6(12) . . . . ?
B8 O24 N24 Fe4 11.9(16) . . . . ?
B8 O24 N24 C100 -165.6(12) . . . . ?
B8 O26 N26 Fe4 11.7(17) . . . . ?
B8 O26 N26 C112 -161.6(14) . . . . ?
B8 C118 C119 C3CA 177.5(13) . . . . ?
C16A C15 C16 C17 -43(4) . . . . ?
C70A C69 C70 C71A 36(2) . . . . ?
C70A C71 C72 C67 59(4) . . . . ?
C70A C71 C72 C71A -48(4) . . . . ?
C1A C113 C114 C12 70(3) . . . . ?
C1A C115 C116 C111 45(2) . . . . ?
C1A C115 C116 C12 -52(3) . . . . ?
C32A O14 C53 C52 -174.7(13) . . . . ?
C32A O14 C53 C54 3(2) . . . . ?
C32A C31A C30A O13A 175.5(15) . . . . ?
C31A C30A O13A C27 171.0(13) . . . . ?
O13A C27 C28 C29 -175.4(13) . . . . ?

