# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_jg127b_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25gkjr
_database_code_depnum_ccdc_archive 'CCDC 2009994'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC04279J 2020
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H88 B8 Cs Fe8 N68, 2.5(H2 O), 5.9(C3 H7 N O), 10.75(C2 H3 N)'
_chemical_formula_sum            'C135.12 H166.50 B8 Cs Fe8 N84.62 O8.38'
_chemical_formula_weight         3776.46
_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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.9028(8)
_cell_length_b                   25.6517(10)
_cell_length_c                   37.4088(16)
_cell_angle_alpha                103.765(2)
_cell_angle_beta                 103.906(2)
_cell_angle_gamma                90.208(2)
_cell_volume                     20677.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    200
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0968 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.6931. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             7758
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81787
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        42.093
_diffrn_reflns_theta_max         42.093
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18926
_reflns_number_total             28249
_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       'SAINT (Bruker)'
_computing_data_collection       'APEX3 (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2120
_refine_ls_number_reflns         28249
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1265
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+679.4182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3036
_refine_ls_wR_factor_ref         0.3374
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C501-C500
 1.4 with sigma of 0.02
 N108-C500
 1.2 with sigma of 0.02
 C520-C519
 1.2 with sigma of 0.02
 N105-C519 = C830-C3AA
 1.4 with sigma of 0.02
 N856-C858
 1.2 with sigma of 0.02
 C859-C858
 1.4 with sigma of 0.02
 N104-C526
 1.2 with sigma of 0.02
 C527-C526
 1.4 with sigma of 0.02
 N104-C527
 2.6 with sigma of 0.02
 N857-C860
 1.2 with sigma of 0.02
 C860-C861
 1.4 with sigma of 0.02
 N857-C861
 2.6 with sigma of 0.02
 N92-C868
 1.2 with sigma of 0.02
 C868-C869
 1.4 with sigma of 0.02
 C871-C870
 1.4 with sigma of 0.02
 N861-C870
 1.2 with sigma of 0.02
 O501-C533
 1.2 with sigma of 0.02
 C856-C857
 1.35 with sigma of 0.02
 O512-C513
 1.25 with sigma of 0.02
 N512-C513
 1.35 with sigma of 0.02
 O860-C864
 1.25 with sigma of 0.02
 N860-C864
 1.35 with sigma of 0.02
 N860-C865 = N860-C866
 1.45 with sigma of 0.02
 N208-C220
 1.35 with sigma of 0.02
 O861-C220
 1.2 with sigma of 0.02
 O106-C121
 1.22 with sigma of 0.02
 N106-C121
 1.35 with sigma of 0.02
 N84-C84
 1.15 with sigma of 0.02
 C849-C84
 1.4 with sigma of 0.02
 N84-C849
 2.6 with sigma of 0.02
 O50W-N48
 2.5 with sigma of 0.02
 N861-C871
 2.6 with sigma of 0.04
 N854-C857
 2.6 with sigma of 0.04
 C511-C513
 2.53 with sigma of 0.04
 C865-C866
 2.5 with sigma of 0.04
 C864-C865
 2.3 with sigma of 0.04
 C220-C221
 2.6 with sigma of 0.04
 N86-C87
 2.6 with sigma of 0.04
 N32B-C521 \\sim N32-C521
 with sigma of 0.02
 N512-C511 \\sim N512-C512
 with sigma of 0.02
3. Restrained planarity
 C512, N512, C511, C513, O512
 with sigma of 0.1
4. Others
 Fixed Sof: N854(0.5) C856(0.5) C857(0.5) O57W(0.5) O852(0.5) N853(0.5)
 C854(0.5) H854(0.5) C852(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C853(0.5)
 H85D(0.5) H85E(0.5) H85F(0.5) O1(0.25) O201(0.75) H201(0.75) H20A(0.25)
 H20B(0.25) H20C(0.25) H20D(0.75) H20E(0.75) H20F(0.75) H202(0.25) O3W(0.5)
 C866(0.5) O860(0.5) C865(0.5) N860(0.5) N32(0.5) N32B(0.5) N92(0.5) C868(0.5)
 C869(0.5) C520(0.5) C519(0.5) N105(0.5) N857(0.5) C860(0.5) C861(0.5)
 N861(0.5) C870(0.5) C871(0.5) N208(0.75) C220(0.75) C221(0.75) C222(0.75)
 C864(0.5) O861(0.75)
 Fixed Uiso: O202(0.19) C513(0.2) C865(0.15) C84(0.3) O861(0.1)
5.a Ternary CH refined with riding coordinates:
 B1A(H1AA), B1C(H1CA), B1E(H1EA), B1G(H1GA), B1I(H1IA), B1K(H1KA), B1M(H1MA),
 B1O(H1OA)
5.b Me refined with riding coordinates:
 C852(H85A,H85B,H85C), C853(H85D,H85E,H85F), C225(H22A,H22B,H22C), C226(H22D,
 H22E,H22F), C201(H20A,H20B,H20C), C49(H49A,H49B,H49C), C205(H20J,H20K,H20L),
 C206(H20M,H20N,H20O), C108(H10U,H10V,H10W), C531(H53A,H53B,H53C), C532(H53D,
 H53E,H53F), C101(H10A,H10C,H10E), C102(H10G,H10I,H10K), C104(H10M,H10O,H10Q),
 C105(H10R,H10S,H10T), C1Q(H1QA,H1QB,H1QC), C1R(H1RA,H1RB,H1RC), C211(H21A,H21B,
 H21C), C212(H21D,H21E,H21F), C855(H85G,H85H,H85I), C0AA(H0AA,H0AB,H0AC),
 C47(H47A,H47B,H47C), C3AA(H3AA,H3AB,H3AC), C122(H12A,H12C,H12E), C123(H12G,
 H12I,H12K), C536(H53G,H53H,H53I), C43(H43A,H43B,H43C), C83(H83A,H83B,H83C)
5.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C1C(H1C),
 C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C9C(H9C),
  C1D(H1D), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D), C7D(H7D),
 C8D(H8D), C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D), C1E(H1E), C2E(H2E),
 C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C7E(H7E), C8E(H8E), C9E(H9E), C1F(H1F),
  C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F), C6F(H6F), C7F(H7F), C8F(H8F),
 C9F(H9F), C10F(H10F), C11F(H11F), C12F(H12F), C1G(H1G), C2G(H2G), C3G(H3G),
 C4G(H4G), C5G(H5G), C6G(H6G), C7G(H7G), C8G(H8G), C9G(H9G), C1H(H1H), C2H(H2H),
  C3H(H3H), C4H(H4H), C5H(H5H), C6H(H6H), C7H(H7H), C8H(H8H), C9H(H9H),
 C10H(H10H), C11H(H11H), C12H(H12H), C1I(H1I), C2I(H2I), C3I(H3I), C4I(H4I),
 C5I(H5I), C6I(H6I), C7I(H7I), C8I(H8I), C9I(H9I), C1J(H1J), C2J(H2J), C3J(H3J),
  C4J(H4J), C5J(H5J), C6J(H6J), C7J(H7J), C8J(H8J), C9J(H9J), C10J(H10J),
 C11J(H11J), C12J(H12J), C1K(H1K), C2K(H2K), C3K(H3K), C4K(H4K), C5K(H5K),
 C6K(H6K), C7K(H7K), C8K(H8K), C9K(H9K), C1L(H1L), C2L(H2L), C3L(H3L), C4L(H4L),
  C5L(H5L), C6L(H6L), C7L(H7L), C8L(H8L), C9L(H9L), C10L(H10L), C11L(H11L),
 C12L(H12L), C1M(H1M), C2M(H2M), C3M(H3M), C4M(H4M), C5M(H5M), C6M(H6M),
 C7M(H7M), C8M(H8M), C9M(H9M), C1N(H1N), C2N(H2N), C3N(H3N), C4N(H4N), C5N(H5N),
  C6N(H6N), C7N(H7N), C8N(H8N), C9N(H9N), C10N(H10N), C11N(H11N), C12N(H12N),
 C1O(H1O), C2O(H2O), C3O(H3O), C4O(H4O), C5O(H5O), C6O(H6O), C7O(H7O), C8O(H8O),
  C9O(H9O), C1P(H1P), C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P),
 C7P(H7P), C8P(H8P), C9P(H9P), C10P(H10P), C11P(H11P), C12P(H12P), C854(H854),
 C224(H224), C201(H201), C202(H202), C204(H204), C533(H533), C100(H100),
 C103(H103), C106(H106), C210(H210), C121(H121)
5.d Idealised Me refined as rotating group:
 C202(H20D,H20E,H20F), C203(H20G,H20H,H20I), C81(H81A,H81B,H81C), C543(H54A,
 H54B,H54C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C)
;
_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
Cs1 Cs 0.23838(6) 0.41419(6) 0.73669(5) 0.0476(5) Uani 1 1 d . . . . .
Fe1 Fe 0.19360(15) 0.51938(13) 0.83779(10) 0.0428(10) Uani 1 1 d . . . . .
Fe2 Fe 0.25596(14) 0.57427(12) 0.72946(10) 0.0336(9) Uani 1 1 d . . . . .
Fe3 Fe 0.42736(13) 0.44772(12) 0.73562(10) 0.0307(9) Uani 1 1 d . . . . .
Fe4 Fe 0.35902(14) 0.38749(13) 0.83984(10) 0.0370(10) Uani 1 1 d . . . . .
Fe5 Fe 0.21507(13) 0.24033(12) 0.74281(9) 0.0291(9) Uani 1 1 d . . . . .
Fe6 Fe 0.05375(14) 0.37512(12) 0.73658(10) 0.0352(10) Uani 1 1 d . . . . .
Fe7 Fe 0.11241(14) 0.43064(13) 0.62841(10) 0.0395(10) Uani 1 1 d . . . . .
Fe8 Fe 0.28098(13) 0.30398(12) 0.63927(9) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.2317(7) 0.5497(7) 0.7724(5) 0.039(5) Uiso 1 1 d . . . . .
N2 N 0.2929(8) 0.4409(7) 0.8400(5) 0.041(5) Uiso 1 1 d . . . . .
N3 N 0.1105(8) 0.4335(7) 0.7774(5) 0.038(5) Uiso 1 1 d . . . . .
N4 N 0.3256(8) 0.5246(7) 0.7317(5) 0.036(5) Uiso 1 1 d . . . . .
N5 N 0.3878(7) 0.4111(6) 0.7982(5) 0.033(5) Uiso 1 1 d . . . . .
N6 N 0.3409(7) 0.3614(7) 0.6781(5) 0.033(5) Uiso 1 1 d . . . . .
N7 N 0.3013(8) 0.3271(7) 0.8010(5) 0.038(5) Uiso 1 1 d . . . . .
N8 N 0.1170(8) 0.3204(7) 0.7394(5) 0.039(5) Uiso 1 1 d . . . . .
N9 N 0.2556(7) 0.2769(6) 0.6808(5) 0.034(5) Uiso 1 1 d . . . . .
N10 N 0.1987(8) 0.5163(7) 0.6895(5) 0.040(5) Uiso 1 1 d . . . . .
N11 N 0.0764(7) 0.3961(7) 0.6925(5) 0.040(5) Uiso 1 1 d . . . . .
N12 N 0.2119(7) 0.3537(6) 0.6341(4) 0.031(5) Uiso 1 1 d . . . . .
C1 C 0.2171(9) 0.5395(8) 0.7981(6) 0.034(6) Uiso 1 1 d . . . . .
C2 C 0.2513(10) 0.4710(9) 0.8382(6) 0.041(6) Uiso 1 1 d . . . . .
C3 C 0.1401(9) 0.4651(8) 0.8012(6) 0.031(6) Uiso 1 1 d . . . . .
C4 C 0.3634(9) 0.4956(8) 0.7333(5) 0.027(5) Uiso 1 1 d . . . . .
C5 C 0.4027(8) 0.4247(7) 0.7749(6) 0.025(5) Uiso 1 1 d . . . . .
C6 C 0.3748(9) 0.3939(8) 0.6998(6) 0.021(5) Uiso 1 1 d . . . . .
C7 C 0.2694(9) 0.2946(8) 0.7789(6) 0.026(5) Uiso 1 1 d . . . . .
C8 C 0.1541(9) 0.2889(8) 0.7401(6) 0.032(6) Uiso 1 1 d . . . . .
C9 C 0.2383(8) 0.2629(7) 0.7030(6) 0.022(5) Uiso 1 1 d . . . . .
C10 C 0.1674(10) 0.4852(9) 0.6655(7) 0.040(6) Uiso 1 1 d . . . . .
C11 C 0.0879(9) 0.4081(8) 0.6672(6) 0.039(6) Uiso 1 1 d . . . . .
C12 C 0.1721(9) 0.3835(8) 0.6300(6) 0.029(6) Uiso 1 1 d . . . . .
N2A N 0.1237(9) 0.6039(8) 0.8720(6) 0.067(6) Uiso 1 1 d . . . . .
N3A N 0.2498(9) 0.5777(7) 0.8767(5) 0.054(6) Uiso 1 1 d . . . . .
N4A N 0.2298(9) 0.6099(8) 0.9055(6) 0.064(6) Uiso 1 1 d . . . . .
N5A N 0.1691(8) 0.5006(8) 0.8806(5) 0.055(6) Uiso 1 1 d . . . . .
N6A N 0.1582(10) 0.5404(9) 0.9104(6) 0.073(7) Uiso 1 1 d . . . . .
C1A C 0.0843(11) 0.5865(10) 0.8094(8) 0.062(8) Uiso 1 1 d . . . . .
H1A H 0.079205 0.570720 0.783068 0.074 Uiso 1 1 calc R . . . .
C2A C 0.0508(12) 0.6224(10) 0.8217(7) 0.063(8) Uiso 1 1 d . . . . .
H2A H 0.017343 0.637003 0.807716 0.076 Uiso 1 1 calc R . . . .
C3A C 0.0756(13) 0.6349(12) 0.8608(9) 0.090(10) Uiso 1 1 d . . . . .
H3A H 0.061290 0.661875 0.878284 0.107 Uiso 1 1 calc R . . . .
C4A C 0.3069(11) 0.5947(10) 0.8800(7) 0.057(7) Uiso 1 1 d . . . . .
H4A H 0.331194 0.578919 0.863464 0.068 Uiso 1 1 calc R . . . .
C5A C 0.3250(15) 0.6379(13) 0.9105(9) 0.097(10) Uiso 1 1 d . . . . .
H5A H 0.362867 0.657938 0.919029 0.117 Uiso 1 1 calc R . . . .
C6A C 0.2754(13) 0.6459(12) 0.9261(9) 0.087(9) Uiso 1 1 d . . . . .
H6A H 0.274065 0.672857 0.948184 0.104 Uiso 1 1 calc R . . . .
C7A C 0.1625(12) 0.4543(11) 0.8887(8) 0.072(8) Uiso 1 1 d . . . . .
H7A H 0.166751 0.420604 0.872568 0.086 Uiso 1 1 calc R . . . .
C8A C 0.1483(17) 0.4604(16) 0.9241(11) 0.129(13) Uiso 1 1 d . . . . .
H8A H 0.142011 0.433885 0.936992 0.155 Uiso 1 1 calc R . . . .
C9A C 0.1461(15) 0.5185(14) 0.9354(11) 0.111(11) Uiso 1 1 d . . . . .
H9A H 0.136949 0.537677 0.958217 0.133 Uiso 1 1 calc R . . . .
B1A B 0.1668(15) 0.5982(14) 0.9079(10) 0.078(11) Uiso 1 1 d . . . . .
H1AA H 0.157958 0.623665 0.930396 0.094 Uiso 1 1 calc R . . . .
N1AA N 0.1272(9) 0.5724(8) 0.8362(6) 0.058(6) Uiso 1 1 d . . . . .
N1B N 0.1914(8) 0.6283(7) 0.7277(5) 0.045(5) Uiso 1 1 d . . . . .
N2B N 0.2056(8) 0.6796(7) 0.7260(5) 0.040(5) Uiso 1 1 d . . . . .
N3B N 0.3140(8) 0.6372(7) 0.7689(5) 0.038(5) Uiso 1 1 d . . . . .
N4B N 0.3142(8) 0.6886(7) 0.7623(5) 0.047(5) Uiso 1 1 d . . . . .
N5B N 0.2822(7) 0.6064(6) 0.6880(5) 0.035(5) Uiso 1 1 d . . . . .
N6B N 0.2878(7) 0.6614(7) 0.6921(5) 0.036(5) Uiso 1 1 d . . . . .
N7B N 0.2703(8) 0.7572(7) 0.7249(5) 0.044(5) Uiso 1 1 d . . . . .
N8B N 0.2694(9) 0.7955(8) 0.7587(6) 0.063(6) Uiso 1 1 d . . . . .
C1B C 0.1320(10) 0.6278(9) 0.7273(6) 0.047(7) Uiso 1 1 d . . . . .
H1B H 0.108459 0.597097 0.727050 0.057 Uiso 1 1 calc R . . . .
C2B C 0.1103(12) 0.6778(10) 0.7272(7) 0.066(8) Uiso 1 1 d . . . . .
H2B H 0.070976 0.688066 0.728647 0.079 Uiso 1 1 calc R . . . .
C3B C 0.1562(11) 0.7098(10) 0.7245(7) 0.057(7) Uiso 1 1 d . . . . .
H3B H 0.154275 0.745874 0.722080 0.068 Uiso 1 1 calc R . . . .
C4B C 0.3548(10) 0.6395(9) 0.7996(7) 0.048(7) Uiso 1 1 d . . . . .
H4B H 0.363698 0.609785 0.810615 0.058 Uiso 1 1 calc R . . . .
C5B C 0.3843(12) 0.6894(10) 0.8147(8) 0.067(8) Uiso 1 1 d . . . . .
H5B H 0.416077 0.700618 0.837041 0.080 Uiso 1 1 calc R . . . .
C6B C 0.3583(11) 0.7188(11) 0.7908(7) 0.064(8) Uiso 1 1 d . . . . .
H6B H 0.369080 0.755603 0.793413 0.077 Uiso 1 1 calc R . . . .
C7B C 0.3017(10) 0.5848(10) 0.6569(7) 0.056(7) Uiso 1 1 d . . . . .
H7B H 0.301399 0.547330 0.645897 0.068 Uiso 1 1 calc R . . . .
C8B C 0.3223(12) 0.6249(11) 0.6432(8) 0.073(8) Uiso 1 1 d . . . . .
H8B H 0.340597 0.619933 0.622463 0.088 Uiso 1 1 calc R . . . .
C9B C 0.3113(11) 0.6735(10) 0.6650(7) 0.060(7) Uiso 1 1 d . . . . .
H9B H 0.318771 0.708244 0.661653 0.072 Uiso 1 1 calc R . . . .
C10B C 0.2335(10) 0.8276(9) 0.7081(7) 0.050(7) Uiso 1 1 d . . . . .
H10B H 0.218091 0.852043 0.693210 0.060 Uiso 1 1 calc R . . . .
C11B C 0.2453(10) 0.8365(10) 0.7438(7) 0.053(7) Uiso 1 1 d . . . . .
H11B H 0.237964 0.869683 0.759244 0.064 Uiso 1 1 calc R . . . .
C12B C 0.2481(10) 0.7729(9) 0.6942(7) 0.054(7) Uiso 1 1 d . . . . .
H12B H 0.242576 0.753092 0.668630 0.065 Uiso 1 1 calc R . . . .
B1B B 0.2709(12) 0.6980(11) 0.7266(8) 0.044(8) Uiso 1 1 d . . . . .
N1C N 0.4840(8) 0.5061(7) 0.7728(5) 0.038(5) Uiso 1 1 d . . . . .
N2C N 0.5404(8) 0.5139(7) 0.7687(5) 0.039(5) Uiso 1 1 d . . . . .
N3C N 0.4963(7) 0.4004(6) 0.7376(4) 0.028(4) Uiso 1 1 d . . . . .
N4C N 0.5515(8) 0.4209(7) 0.7364(5) 0.038(5) Uiso 1 1 d . . . . .
N5C N 0.4534(7) 0.4735(6) 0.6951(5) 0.032(5) Uiso 1 1 d . . . . .
N6C N 0.5140(8) 0.4857(7) 0.6982(5) 0.042(5) Uiso 1 1 d . . . . .
C1C C 0.4810(11) 0.5415(9) 0.8047(7) 0.048(7) Uiso 1 1 d . . . . .
H1C H 0.447103 0.544882 0.815328 0.058 Uiso 1 1 calc R . . . .
C2C C 0.5344(12) 0.5726(10) 0.8199(8) 0.066(8) Uiso 1 1 d . . . . .
H2C H 0.543743 0.600488 0.842626 0.079 Uiso 1 1 calc R . . . .
C3C C 0.5708(12) 0.5564(10) 0.7966(7) 0.057(7) Uiso 1 1 d . . . . .
H3C H 0.609886 0.571444 0.799011 0.069 Uiso 1 1 calc R . . . .
C4C C 0.5010(10) 0.3489(9) 0.7397(6) 0.042(6) Uiso 1 1 d . . . . .
H4C H 0.469321 0.326167 0.741277 0.050 Uiso 1 1 calc R . . . .
C5C C 0.5629(11) 0.3329(10) 0.7391(7) 0.060(7) Uiso 1 1 d . . . . .
H5C H 0.579551 0.299046 0.738919 0.072 Uiso 1 1 calc R . . . .
C6C C 0.5895(11) 0.3811(9) 0.7388(7) 0.056(7) Uiso 1 1 d . . . . .
H6C H 0.631211 0.385895 0.740269 0.067 Uiso 1 1 calc R . . . .
C7C C 0.4252(11) 0.4820(9) 0.6633(7) 0.050(7) Uiso 1 1 d . . . . .
H7C H 0.382947 0.475089 0.653192 0.060 Uiso 1 1 calc R . . . .
C8C C 0.4627(10) 0.5023(9) 0.6451(7) 0.053(7) Uiso 1 1 d . . . . .
H8C H 0.451624 0.512722 0.621733 0.064 Uiso 1 1 calc R . . . .
C9C C 0.5196(10) 0.5040(9) 0.6682(6) 0.046(7) Uiso 1 1 d . . . . .
H9C H 0.556018 0.515819 0.663890 0.055 Uiso 1 1 calc R . . . .
B1C B 0.5572(13) 0.4787(10) 0.7342(7) 0.043(8) Uiso 1 1 d . . . . .
H1CA H 0.599501 0.488526 0.734299 0.051 Uiso 1 1 calc R . . . .
N1D N 0.3406(8) 0.3623(7) 0.8862(5) 0.050(5) Uiso 1 1 d . . . . .
N2D N 0.3879(8) 0.3569(7) 0.9154(5) 0.054(6) Uiso 1 1 d . . . . .
N3D N 0.4227(8) 0.4421(7) 0.8836(5) 0.045(5) Uiso 1 1 d . . . . .
N4D N 0.4585(8) 0.4280(7) 0.9129(5) 0.051(5) Uiso 1 1 d . . . . .
N5D N 0.4298(8) 0.3337(7) 0.8455(5) 0.043(5) Uiso 1 1 d . . . . .
N6D N 0.4663(8) 0.3331(7) 0.8802(5) 0.050(5) Uiso 1 1 d . . . . .
N7D N 0.4939(9) 0.3621(9) 0.9527(6) 0.067(6) Uiso 1 1 d . . . . .
N8D N 0.5151(16) 0.3118(14) 0.9551(10) 0.149(12) Uiso 1 1 d . . . . .
C1D C 0.2903(12) 0.3476(9) 0.8934(7) 0.060(7) Uiso 1 1 d . . . . .
H1D H 0.251135 0.347285 0.877454 0.072 Uiso 1 1 calc R . . . .
C2D C 0.3028(15) 0.3323(12) 0.9284(9) 0.097(10) Uiso 1 1 d . . . . .
H2D H 0.275051 0.320673 0.940581 0.116 Uiso 1 1 calc R . . . .
C3D C 0.3620(15) 0.3381(12) 0.9401(10) 0.102(11) Uiso 1 1 d . . . . .
H3D H 0.384328 0.330261 0.962905 0.122 Uiso 1 1 calc R . . . .
C4D C 0.4379(11) 0.4942(10) 0.8847(7) 0.057(7) Uiso 1 1 d . . . . .
H4D H 0.419003 0.515206 0.868029 0.068 Uiso 1 1 calc R . . . .
C5D C 0.4871(14) 0.5093(13) 0.9157(9) 0.096(10) Uiso 1 1 d . . . . .
H5D H 0.508550 0.543541 0.923579 0.115 Uiso 1 1 calc R . . . .
C6D C 0.5002(13) 0.4690(11) 0.9330(8) 0.074(8) Uiso 1 1 d . . . . .
H6D H 0.531939 0.469120 0.954677 0.088 Uiso 1 1 calc R . . . .
C7D C 0.4518(10) 0.2998(9) 0.8198(7) 0.051(7) Uiso 1 1 d . . . . .
H7D H 0.434512 0.291927 0.793150 0.061 Uiso 1 1 calc R . . . .
C8D C 0.5047(12) 0.2765(11) 0.8372(8) 0.070(8) Uiso 1 1 d . . . . .
H8D H 0.529558 0.251788 0.825698 0.084 Uiso 1 1 calc R . . . .
C9D C 0.5097(12) 0.2996(10) 0.8750(8) 0.069(8) Uiso 1 1 d . . . . .
H9D H 0.540405 0.292637 0.895073 0.083 Uiso 1 1 calc R . . . .
C10D C 0.5031(14) 0.3921(14) 0.9885(9) 0.098(10) Uiso 1 1 d . . . . .
H10D H 0.489298 0.427067 0.995604 0.118 Uiso 1 1 calc R . . . .
C11D C 0.5347(15) 0.3654(14) 1.0126(11) 0.108(11) Uiso 1 1 d . . . . .
H11D H 0.551970 0.379919 1.038900 0.129 Uiso 1 1 calc R . . . .
C12D C 0.5378(16) 0.3152(15) 0.9936(11) 0.116(12) Uiso 1 1 d . . . . .
H12D H 0.552964 0.286465 1.004456 0.139 Uiso 1 1 calc R . . . .
B1D B 0.4556(12) 0.3689(11) 0.9152(8) 0.044(8) Uiso 1 1 d . . . . .
N1E N 0.2777(7) 0.1874(6) 0.7446(5) 0.033(5) Uiso 1 1 d . . . . .
N2E N 0.2626(8) 0.1353(7) 0.7470(5) 0.039(5) Uiso 1 1 d . . . . .
N3E N 0.1899(7) 0.2162(7) 0.7829(5) 0.037(5) Uiso 1 1 d . . . . .
N4E N 0.1833(8) 0.1604(7) 0.7814(5) 0.045(5) Uiso 1 1 d . . . . .
N5E N 0.1591(8) 0.1816(7) 0.7042(5) 0.042(5) Uiso 1 1 d . . . . .
N6E N 0.1582(8) 0.1310(7) 0.7121(5) 0.043(5) Uiso 1 1 d . . . . .
C1E C 0.3359(10) 0.1889(9) 0.7458(6) 0.042(6) Uiso 1 1 d . . . . .
H1E H 0.358315 0.220128 0.745780 0.050 Uiso 1 1 calc R . . . .
C2E C 0.3601(11) 0.1405(9) 0.7471(6) 0.054(7) Uiso 1 1 d . . . . .
H2E H 0.399924 0.130963 0.746552 0.065 Uiso 1 1 calc R . . . .
C3E C 0.3124(11) 0.1082(10) 0.7495(7) 0.060(7) Uiso 1 1 d . . . . .
H3E H 0.315082 0.072469 0.752522 0.072 Uiso 1 1 calc R . . . .
C4E C 0.1772(10) 0.2391(10) 0.8153(7) 0.050(7) Uiso 1 1 d . . . . .
H4E H 0.179029 0.277024 0.824904 0.060 Uiso 1 1 calc R . . . .
C5E C 0.1606(11) 0.2027(10) 0.8348(8) 0.066(8) Uiso 1 1 d . . . . .
H5E H 0.149175 0.209545 0.858165 0.079 Uiso 1 1 calc R . . . .
C6E C 0.1654(10) 0.1561(10) 0.8109(7) 0.052(7) Uiso 1 1 d . . . . .
H6E H 0.156315 0.122314 0.815192 0.062 Uiso 1 1 calc R . . . .
C7E C 0.1215(10) 0.1787(9) 0.6721(7) 0.048(7) Uiso 1 1 d . . . . .
H7E H 0.113921 0.207703 0.660181 0.057 Uiso 1 1 calc R . . . .
C8E C 0.0927(12) 0.1263(10) 0.6568(8) 0.069(8) Uiso 1 1 d . . . . .
H8E H 0.063385 0.113315 0.633493 0.082 Uiso 1 1 calc R . . . .
C9E C 0.1165(11) 0.0993(10) 0.6831(7) 0.056(7) Uiso 1 1 d . . . . .
H9E H 0.105438 0.062973 0.681512 0.067 Uiso 1 1 calc R . . . .
B1E B 0.1976(13) 0.1223(12) 0.7471(8) 0.052(8) Uiso 1 1 d . . . . .
H1EA H 0.192206 0.084153 0.748364 0.062 Uiso 1 1 calc R . . . .
N1F N 0.0191(8) 0.3496(7) 0.7784(5) 0.040(5) Uiso 1 1 d . . . . .
N2F N -0.0417(7) 0.3400(6) 0.7752(5) 0.029(4) Uiso 1 1 d . . . . .
N3F N -0.0185(8) 0.4254(7) 0.7339(5) 0.041(5) Uiso 1 1 d . . . . .
N4F N -0.0739(8) 0.4049(7) 0.7354(5) 0.042(5) Uiso 1 1 d . . . . .
N5F N -0.0139(7) 0.3153(7) 0.6977(5) 0.037(5) Uiso 1 1 d . . . . .
N6F N -0.0699(7) 0.3086(6) 0.7050(5) 0.033(5) Uiso 1 1 d . . . . .
N7F N -0.1534(8) 0.3410(7) 0.7387(5) 0.048(5) Uiso 1 1 d . . . . .
N8F N -0.1710(9) 0.3554(7) 0.7708(6) 0.056(6) Uiso 1 1 d . . . . .
C1F C 0.0467(12) 0.3376(9) 0.8099(7) 0.058(7) Uiso 1 1 d . . . . .
H1F H 0.089277 0.340596 0.819272 0.070 Uiso 1 1 calc R . . . .
C2F C 0.0072(12) 0.3199(10) 0.8287(8) 0.071(8) Uiso 1 1 d . . . . .
H2F H 0.016204 0.307848 0.851436 0.085 Uiso 1 1 calc R . . . .
C3F C -0.0473(11) 0.3246(9) 0.8057(6) 0.048(7) Uiso 1 1 d . . . . .
H3F H -0.084881 0.317762 0.810813 0.058 Uiso 1 1 calc R . . . .
C4F C -0.0240(10) 0.4772(9) 0.7308(6) 0.042(6) Uiso 1 1 d . . . . .
H4F H 0.007290 0.501266 0.730348 0.050 Uiso 1 1 calc R . . . .
C5F C -0.0837(10) 0.4882(9) 0.7285(6) 0.049(7) Uiso 1 1 d . . . . .
H5F H -0.101058 0.520697 0.724898 0.059 Uiso 1 1 calc R . . . .
C6F C -0.1137(11) 0.4443(9) 0.7324(6) 0.051(7) Uiso 1 1 d . . . . .
H6F H -0.154879 0.441741 0.732903 0.061 Uiso 1 1 calc R . . . .
C7F C -0.0094(11) 0.2734(10) 0.6700(7) 0.059(7) Uiso 1 1 d . . . . .
H7F H 0.024187 0.268158 0.659066 0.071 Uiso 1 1 calc R . . . .
C8F C -0.0599(11) 0.2385(10) 0.6590(7) 0.058(7) Uiso 1 1 d . . . . .
H8F H -0.067791 0.206085 0.639601 0.070 Uiso 1 1 calc R . . . .
C9F C -0.0962(11) 0.2603(9) 0.6819(7) 0.054(7) Uiso 1 1 d . . . . .
H9F H -0.133811 0.244484 0.681841 0.065 Uiso 1 1 calc R . . . .
C10F C -0.2476(12) 0.3357(9) 0.7220(7) 0.059(7) Uiso 1 1 d . . . . .
H10F H -0.287763 0.330147 0.706736 0.071 Uiso 1 1 calc R . . . .
C11F C -0.2324(10) 0.3522(8) 0.7595(7) 0.046(7) Uiso 1 1 d . . . . .
H11F H -0.259217 0.360387 0.775532 0.055 Uiso 1 1 calc R . . . .
C12F C -0.1970(9) 0.3277(8) 0.7085(6) 0.035(6) Uiso 1 1 d . . . . .
H12F H -0.194607 0.315206 0.682851 0.042 Uiso 1 1 calc R . . . .
B1F B -0.0820(12) 0.3486(10) 0.7402(8) 0.040(8) Uiso 1 1 d . . . . .
N1G N 0.0566(9) 0.3762(8) 0.5874(6) 0.058(6) Uiso 1 1 d . . . . .
N2G N 0.0235(10) 0.3921(9) 0.5553(6) 0.069(6) Uiso 1 1 d . . . . .
N3G N 0.0467(8) 0.4817(7) 0.6239(5) 0.049(5) Uiso 1 1 d . . . . .
N4G N 0.0130(9) 0.4837(8) 0.5883(6) 0.063(6) Uiso 1 1 d . . . . .
N5G N 0.1382(8) 0.4560(7) 0.5872(5) 0.047(5) Uiso 1 1 d . . . . .
N6G N 0.0967(9) 0.4633(8) 0.5567(6) 0.064(6) Uiso 1 1 d . . . . .
C1G C 0.0426(13) 0.3242(12) 0.5812(8) 0.079(9) Uiso 1 1 d . . . . .
H1G H 0.058365 0.302443 0.598106 0.095 Uiso 1 1 calc R . . . .
C2G C 0.0005(14) 0.3054(13) 0.5454(9) 0.094(10) Uiso 1 1 d . . . . .
H2G H -0.017753 0.270098 0.534298 0.113 Uiso 1 1 calc R . . . .
C3G C -0.0081(14) 0.3490(12) 0.5305(9) 0.092(10) Uiso 1 1 d . . . . .
H3G H -0.032810 0.348892 0.506091 0.110 Uiso 1 1 calc R . . . .
C4G C 0.0236(12) 0.5146(10) 0.6488(8) 0.068(8) Uiso 1 1 d . . . . .
H4G H 0.037304 0.520387 0.675605 0.082 Uiso 1 1 calc R . . . .
C5G C -0.0245(13) 0.5402(12) 0.6302(9) 0.084(9) Uiso 1 1 d . . . . .
H5G H -0.049002 0.565624 0.641401 0.101 Uiso 1 1 calc R . . . .
C6G C -0.0280(14) 0.5217(12) 0.5949(9) 0.086(9) Uiso 1 1 d . . . . .
H6G H -0.055797 0.532879 0.575281 0.103 Uiso 1 1 calc R . . . .
C7G C 0.1919(11) 0.4704(9) 0.5843(7) 0.055(7) Uiso 1 1 d . . . . .
H7G H 0.229292 0.469672 0.601920 0.066 Uiso 1 1 calc R . . . .
C8G C 0.1840(15) 0.4869(12) 0.5507(9) 0.096(10) Uiso 1 1 d . . . . .
H8G H 0.214773 0.499181 0.541023 0.115 Uiso 1 1 calc R . . . .
C9G C 0.1247(15) 0.4823(12) 0.5347(9) 0.095(10) Uiso 1 1 d . . . . .
H9G H 0.105861 0.491009 0.511487 0.114 Uiso 1 1 calc R . . . .
B1G B 0.0304(14) 0.4504(12) 0.5530(9) 0.062(9) Uiso 1 1 d . . . . .
H1GA H 0.004276 0.456660 0.528991 0.075 Uiso 1 1 calc R . . . .
N1H N 0.3497(7) 0.2467(6) 0.6381(5) 0.028(4) Uiso 1 1 d . . . . .
N2H N 0.3587(7) 0.2164(6) 0.6043(5) 0.032(5) Uiso 1 1 d . . . . .
N3H N 0.2263(7) 0.2427(6) 0.5952(5) 0.033(5) Uiso 1 1 d . . . . .
N4H N 0.2516(8) 0.2098(7) 0.5691(5) 0.042(5) Uiso 1 1 d . . . . .
N5H N 0.3101(8) 0.3223(7) 0.5947(5) 0.043(5) Uiso 1 1 d . . . . .
N6H N 0.3231(7) 0.2812(7) 0.5666(5) 0.038(5) Uiso 1 1 d . . . . .
N7H N 0.3283(8) 0.1864(7) 0.5313(5) 0.039(5) Uiso 1 1 d . . . . .
N8H N 0.3894(10) 0.1761(9) 0.5308(7) 0.076(7) Uiso 1 1 d . . . . .
C1H C 0.3889(9) 0.2359(8) 0.6667(7) 0.040(6) Uiso 1 1 d . . . . .
H1H H 0.392913 0.252190 0.692858 0.049 Uiso 1 1 calc R . . . .
C2H C 0.4249(11) 0.1944(9) 0.6511(7) 0.052(7) Uiso 1 1 d . . . . .
H2H H 0.456603 0.177859 0.665033 0.062 Uiso 1 1 calc R . . . .
C3H C 0.4048(10) 0.1838(9) 0.6133(7) 0.044(6) Uiso 1 1 d . . . . .
H3H H 0.419869 0.157974 0.595572 0.053 Uiso 1 1 calc R . . . .
C4H C 0.1725(10) 0.2211(9) 0.5915(6) 0.047(7) Uiso 1 1 d . . . . .
H4H H 0.144794 0.235763 0.605856 0.056 Uiso 1 1 calc R . . . .
C5H C 0.1621(12) 0.1730(10) 0.5630(7) 0.059(7) Uiso 1 1 d . . . . .
H5H H 0.126800 0.149407 0.554647 0.071 Uiso 1 1 calc R . . . .
C6H C 0.2130(11) 0.1667(10) 0.5497(7) 0.062(8) Uiso 1 1 d . . . . .
H6H H 0.219903 0.137503 0.530485 0.074 Uiso 1 1 calc R . . . .
C7H C 0.3223(9) 0.3687(9) 0.5861(6) 0.044(6) Uiso 1 1 d . . . . .
H7H H 0.318856 0.403667 0.600919 0.053 Uiso 1 1 calc R . . . .
C8H C 0.3411(11) 0.3574(10) 0.5516(7) 0.062(8) Uiso 1 1 d . . . . .
H8H H 0.351295 0.382364 0.538617 0.075 Uiso 1 1 calc R . . . .
C9H C 0.3413(10) 0.3028(10) 0.5414(7) 0.053(7) Uiso 1 1 d . . . . .
H9H H 0.352723 0.282850 0.519546 0.064 Uiso 1 1 calc R . . . .
C10H C 0.3864(14) 0.1590(11) 0.4941(9) 0.081(9) Uiso 1 1 d . . . . .
H10H H 0.420559 0.148993 0.484415 0.097 Uiso 1 1 calc R . . . .
C11H C 0.3294(13) 0.1571(11) 0.4714(9) 0.076(9) Uiso 1 1 d . . . . .
H11H H 0.316683 0.144565 0.444554 0.091 Uiso 1 1 calc R . . . .
C12H C 0.2956(12) 0.1770(10) 0.4957(7) 0.064(8) Uiso 1 1 d . . . . .
H12H H 0.254099 0.183415 0.488450 0.077 Uiso 1 1 calc R . . . .
B1H B 0.3182(11) 0.2209(10) 0.5681(7) 0.032(7) Uiso 1 1 d . . . . .
Cs2 Cs 0.25836(7) 0.09681(6) 0.26027(5) 0.0503(5) Uani 1 1 d . . . . .
Fe9 Fe 0.30124(15) 0.13295(13) 0.15734(10) 0.0391(10) Uani 1 1 d . . . . .
Fe10 Fe 0.44258(14) 0.05707(12) 0.25557(10) 0.0343(9) Uani 1 1 d . . . . .
Fe11 Fe 0.38922(14) 0.18693(12) 0.36564(10) 0.0329(9) Uani 1 1 d . . . . .
Fe12 Fe 0.24281(14) 0.26195(12) 0.26768(10) 0.0325(9) Uani 1 1 d . . . . .
Fe13 Fe 0.06991(13) 0.13192(12) 0.26199(10) 0.0313(9) Uani 1 1 d . . . . .
Fe14 Fe 0.13679(14) -0.00048(13) 0.15737(10) 0.0376(10) Uani 1 1 d . . . . .
Fe15 Fe 0.28177(14) -0.07974(12) 0.25340(10) 0.0340(9) Uani 1 1 d . . . . .
Fe16 Fe 0.21730(14) 0.05548(12) 0.35844(10) 0.0318(9) Uani 1 1 d . . . . .
N13 N 0.3869(7) 0.0871(6) 0.2155(5) 0.031(4) Uiso 1 1 d . . . . .
N14 N 0.2662(7) 0.2099(6) 0.2239(4) 0.023(4) Uiso 1 1 d . . . . .
N15 N 0.2002(8) 0.0527(7) 0.1562(5) 0.050(5) Uiso 1 1 d . . . . .
N16 N 0.4197(7) 0.1078(6) 0.2995(5) 0.029(4) Uiso 1 1 d . . . . .
N17 N 0.3014(7) 0.2314(6) 0.3070(5) 0.026(4) Uiso 1 1 d . . . . .
N18 N 0.2865(8) 0.1101(7) 0.3634(5) 0.039(5) Uiso 1 1 d . . . . .
N19 N 0.1724(8) 0.2115(7) 0.2655(5) 0.036(5) Uiso 1 1 d . . . . .
N20 N 0.1074(7) 0.0524(7) 0.1990(5) 0.033(5) Uiso 1 1 d . . . . .
N21 N 0.1567(7) 0.0857(6) 0.3199(4) 0.023(4) Uiso 1 1 d . . . . .
N22 N 0.3796(7) 0.0005(7) 0.2541(4) 0.032(5) Uiso 1 1 d . . . . .
N23 N 0.1946(8) -0.0325(7) 0.1961(5) 0.038(5) Uiso 1 1 d . . . . .
N24 N 0.2439(7) -0.0003(6) 0.3163(5) 0.029(4) Uiso 1 1 d . . . . .
C13 C 0.3551(9) 0.1041(8) 0.1925(6) 0.028(6) Uiso 1 1 d . . . . .
C14 C 0.2791(8) 0.1814(8) 0.1978(6) 0.023(5) Uiso 1 1 d . . . . .
C15 C 0.2416(12) 0.0835(10) 0.1574(7) 0.064(8) Uiso 1 1 d . . . . .
C16 C 0.4078(8) 0.1376(8) 0.3253(6) 0.022(5) Uiso 1 1 d . . . . .
C17 C 0.3331(9) 0.2183(7) 0.3298(6) 0.024(5) Uiso 1 1 d . . . . .
C18 C 0.3270(9) 0.1404(8) 0.3656(6) 0.030(6) Uiso 1 1 d . . . . .
C19 C 0.1338(10) 0.1823(9) 0.2645(6) 0.036(6) Uiso 1 1 d . . . . .
C20 C 0.0913(9) 0.0820(8) 0.2217(6) 0.025(5) Uiso 1 1 d . . . . .
C21 C 0.1240(8) 0.1032(7) 0.2979(5) 0.018(5) Uiso 1 1 d . . . . .
C22 C 0.3434(10) -0.0308(9) 0.2545(6) 0.041(6) Uiso 1 1 d . . . . .
C23 C 0.2247(9) -0.0518(8) 0.2169(6) 0.027(5) Uiso 1 1 d . . . . .
C24 C 0.2590(9) -0.0295(8) 0.2931(6) 0.027(5) Uiso 1 1 d . . . . .
N1I N 0.3682(8) 0.1868(7) 0.1568(5) 0.050(5) Uiso 1 1 d . . . . .
N2I N 0.3693(9) 0.1934(8) 0.1212(6) 0.067(6) Uiso 1 1 d . . . . .
N3I N 0.3216(7) 0.0848(7) 0.1122(5) 0.036(5) Uiso 1 1 d . . . . .
N4I N 0.3316(9) 0.1045(8) 0.0836(6) 0.059(6) Uiso 1 1 d . . . . .
N5I N 0.2436(8) 0.1650(7) 0.1194(5) 0.039(5) Uiso 1 1 d . . . . .
N6I N 0.2602(9) 0.1774(8) 0.0894(6) 0.062(6) Uiso 1 1 d . . . . .
C1I C 0.4104(11) 0.2171(9) 0.1838(7) 0.052(7) Uiso 1 1 d . . . . .
H1I H 0.416657 0.218360 0.210024 0.063 Uiso 1 1 calc R . . . .
C2I C 0.4422(14) 0.2450(12) 0.1703(8) 0.082(9) Uiso 1 1 d . . . . .
H2I H 0.475088 0.270132 0.184130 0.099 Uiso 1 1 calc R . . . .
C3I C 0.4186(12) 0.2307(11) 0.1315(8) 0.073(8) Uiso 1 1 d . . . . .
H3I H 0.434014 0.244517 0.113965 0.088 Uiso 1 1 calc R . . . .
C4I C 0.3289(10) 0.0313(10) 0.1046(7) 0.054(7) Uiso 1 1 d . . . . .
H4I H 0.327711 0.008291 0.120909 0.065 Uiso 1 1 calc R . . . .
C5I C 0.3388(13) 0.0161(13) 0.0672(9) 0.091(10) Uiso 1 1 d . . . . .
H5I H 0.343002 -0.019250 0.053234 0.109 Uiso 1 1 calc R . . . .
C6I C 0.3409(14) 0.0650(13) 0.0551(10) 0.098(10) Uiso 1 1 d . . . . .
H6I H 0.347537 0.068707 0.031658 0.118 Uiso 1 1 calc R . . . .
C7I C 0.1873(12) 0.1816(10) 0.1180(8) 0.066(8) Uiso 1 1 d . . . . .
H7I H 0.163295 0.177674 0.134813 0.079 Uiso 1 1 calc R . . . .
C8I C 0.1712(14) 0.2050(11) 0.0885(8) 0.079(9) Uiso 1 1 d . . . . .
H8I H 0.133407 0.219748 0.081208 0.095 Uiso 1 1 calc R . . . .
C9I C 0.2144(13) 0.2045(11) 0.0715(9) 0.085(9) Uiso 1 1 d . . . . .
H9I H 0.214589 0.219717 0.050706 0.102 Uiso 1 1 calc R . . . .
B1I B 0.3256(15) 0.1634(13) 0.0874(10) 0.072(10) Uiso 1 1 d . . . . .
H1IA H 0.333976 0.172872 0.064593 0.086 Uiso 1 1 calc R . . . .
N1J N 0.5169(7) 0.1091(6) 0.2581(4) 0.029(4) Uiso 1 1 d . . . . .
N2J N 0.5710(7) 0.0890(6) 0.2578(5) 0.034(5) Uiso 1 1 d . . . . .
N3J N 0.5095(7) 0.0250(6) 0.2945(5) 0.037(5) Uiso 1 1 d . . . . .
N4J N 0.5665(7) 0.0135(6) 0.2883(5) 0.031(5) Uiso 1 1 d . . . . .
N5J N 0.4771(8) 0.0037(7) 0.2141(5) 0.038(5) Uiso 1 1 d . . . . .
N6J N 0.5380(7) -0.0042(6) 0.2196(4) 0.029(4) Uiso 1 1 d . . . . .
N7J N 0.6481(8) 0.0209(7) 0.2538(5) 0.048(5) Uiso 1 1 d . . . . .
N8J N 0.6904(10) 0.0307(9) 0.2865(7) 0.078(7) Uiso 1 1 d . . . . .
C1J C 0.5217(9) 0.1615(8) 0.2612(6) 0.034(6) Uiso 1 1 d . . . . .
H1J H 0.489503 0.184801 0.261063 0.041 Uiso 1 1 calc R . . . .
C2J C 0.5805(11) 0.1769(10) 0.2646(7) 0.062(8) Uiso 1 1 d . . . . .
H2J H 0.596906 0.212182 0.267556 0.075 Uiso 1 1 calc R . . . .
C3J C 0.6111(10) 0.1299(8) 0.2627(6) 0.041(6) Uiso 1 1 d . . . . .
H3J H 0.653054 0.127243 0.264582 0.049 Uiso 1 1 calc R . . . .
C4J C 0.5030(11) 0.0047(9) 0.3235(7) 0.053(7) Uiso 1 1 d . . . . .
H4J H 0.468199 0.006212 0.333253 0.063 Uiso 1 1 calc R . . . .
C5J C 0.5551(11) -0.0186(10) 0.3364(7) 0.064(8) Uiso 1 1 d . . . . .
H5J H 0.563128 -0.036050 0.356656 0.077 Uiso 1 1 calc R . . . .
C6J C 0.5937(11) -0.0117(9) 0.3143(7) 0.054(7) Uiso 1 1 d . . . . .
H6J H 0.633572 -0.023321 0.317297 0.065 Uiso 1 1 calc R . . . .
C7J C 0.4496(11) -0.0320(9) 0.1822(7) 0.051(7) Uiso 1 1 d . . . . .
H7J H 0.407541 -0.034822 0.170876 0.061 Uiso 1 1 calc R . . . .
C8J C 0.4925(12) -0.0654(11) 0.1675(8) 0.073(8) Uiso 1 1 d . . . . .
H8J H 0.484759 -0.095388 0.146045 0.088 Uiso 1 1 calc R . . . .
C9J C 0.5442(12) -0.0459(10) 0.1898(7) 0.061(8) Uiso 1 1 d . . . . .
H9J H 0.581807 -0.058531 0.186239 0.073 Uiso 1 1 calc R . . . .
C10J C 0.7443(12) 0.0294(9) 0.2739(8) 0.061(7) Uiso 1 1 d . . . . .
H10J H 0.783912 0.034260 0.289940 0.073 Uiso 1 1 calc R . . . .
C11J C 0.7313(11) 0.0207(9) 0.2376(7) 0.057(7) Uiso 1 1 d . . . . .
H11J H 0.759895 0.018071 0.222746 0.068 Uiso 1 1 calc R . . . .
C12J C 0.6689(9) 0.0155(8) 0.2232(6) 0.035(6) Uiso 1 1 d . . . . .
H12J H 0.646696 0.009476 0.197481 0.042 Uiso 1 1 calc R . . . .
B1J B 0.5792(10) 0.0277(9) 0.2551(7) 0.021(6) Uiso 1 1 d . . . . .
N1K N 0.3719(7) 0.2415(6) 0.4092(5) 0.031(4) Uiso 1 1 d . . . . .
N2K N 0.4180(8) 0.2679(7) 0.4379(5) 0.048(5) Uiso 1 1 d . . . . .
N3K N 0.4461(8) 0.1585(7) 0.4048(5) 0.045(5) Uiso 1 1 d . . . . .
N4K N 0.4863(9) 0.1942(8) 0.4342(6) 0.055(6) Uiso 1 1 d . . . . .
N5K N 0.4576(7) 0.2387(6) 0.3669(5) 0.037(5) Uiso 1 1 d . . . . .
N6K N 0.4954(9) 0.2643(7) 0.4018(5) 0.054(6) Uiso 1 1 d . . . . .
C1K C 0.3212(10) 0.2634(8) 0.4145(6) 0.039(6) Uiso 1 1 d . . . . .
H1K H 0.281954 0.253448 0.398324 0.047 Uiso 1 1 calc R . . . .
C2K C 0.3370(11) 0.3052(10) 0.4494(7) 0.060(7) Uiso 1 1 d . . . . .
H2K H 0.310606 0.327814 0.461092 0.072 Uiso 1 1 calc R . . . .
C3K C 0.3963(12) 0.3049(10) 0.4616(8) 0.064(8) Uiso 1 1 d . . . . .
H3K H 0.419988 0.328164 0.484284 0.076 Uiso 1 1 calc R . . . .
C4K C 0.4589(12) 0.1098(11) 0.4097(8) 0.068(8) Uiso 1 1 d . . . . .
H4K H 0.437689 0.077217 0.394197 0.081 Uiso 1 1 calc R . . . .
C5K C 0.5070(12) 0.1133(11) 0.4402(8) 0.072(8) Uiso 1 1 d . . . . .
H5K H 0.526220 0.084243 0.448844 0.086 Uiso 1 1 calc R . . . .
C6K C 0.5215(12) 0.1654(11) 0.4554(8) 0.069(8) Uiso 1 1 d . . . . .
H6K H 0.552012 0.180034 0.477911 0.082 Uiso 1 1 calc R . . . .
C7K C 0.4761(10) 0.2564(9) 0.3397(7) 0.045(6) Uiso 1 1 d . . . . .
H7K H 0.458907 0.245134 0.313136 0.054 Uiso 1 1 calc R . . . .
C8K C 0.5244(12) 0.2940(10) 0.3576(8) 0.068(8) Uiso 1 1 d . . . . .
H8K H 0.546179 0.313384 0.345695 0.082 Uiso 1 1 calc R . . . .
C9K C 0.5344(12) 0.2975(10) 0.3950(8) 0.068(8) Uiso 1 1 d . . . . .
H9K H 0.564896 0.320527 0.414040 0.082 Uiso 1 1 calc R . . . .
B1K B 0.4841(13) 0.2526(11) 0.4365(8) 0.048(8) Uiso 1 1 d . . . . .
H1KA H 0.513916 0.273706 0.459672 0.058 Uiso 1 1 calc R . . . .
N1L N 0.2197(7) 0.3213(6) 0.3111(5) 0.031(5) Uiso 1 1 d . . . . .
N2L N 0.2128(8) 0.3732(7) 0.3075(5) 0.043(5) Uiso 1 1 d . . . . .
N3L N 0.3084(8) 0.3178(7) 0.2682(5) 0.042(5) Uiso 1 1 d . . . . .
N4L N 0.2939(8) 0.3719(7) 0.2730(5) 0.039(5) Uiso 1 1 d . . . . .
N5L N 0.1846(7) 0.3007(6) 0.2303(5) 0.035(5) Uiso 1 1 d . . . . .
N6L N 0.1854(7) 0.3561(7) 0.2383(5) 0.038(5) Uiso 1 1 d . . . . .
N7L N 0.2316(8) 0.4495(7) 0.2771(5) 0.046(5) Uiso 1 1 d . . . . .
N8L N 0.2291(9) 0.4658(9) 0.2440(6) 0.072(7) Uiso 1 1 d . . . . .
C1L C 0.2016(10) 0.3186(10) 0.3410(7) 0.050(7) Uiso 1 1 d . . . . .
H1L H 0.201658 0.287224 0.350402 0.060 Uiso 1 1 calc R . . . .
C2L C 0.1828(12) 0.3661(11) 0.3569(8) 0.070(8) Uiso 1 1 d . . . . .
H2L H 0.168807 0.374402 0.379467 0.084 Uiso 1 1 calc R . . . .
C3L C 0.1875(11) 0.3998(10) 0.3348(7) 0.059(7) Uiso 1 1 d . . . . .
H3L H 0.175163 0.435560 0.337919 0.071 Uiso 1 1 calc R . . . .
C4L C 0.3669(11) 0.3190(9) 0.2680(6) 0.050(7) Uiso 1 1 d . . . . .
H4L H 0.389739 0.288035 0.266423 0.060 Uiso 1 1 calc R . . . .
C5L C 0.3902(11) 0.3690(9) 0.2703(6) 0.047(7) Uiso 1 1 d . . . . .
H5L H 0.429906 0.379009 0.269746 0.057 Uiso 1 1 calc R . . . .
C6L C 0.3425(11) 0.4024(10) 0.2737(7) 0.058(7) Uiso 1 1 d . . . . .
H6L H 0.344022 0.440086 0.276043 0.070 Uiso 1 1 calc R . . . .
C7L C 0.1424(10) 0.2832(9) 0.1991(7) 0.047(7) Uiso 1 1 d . . . . .
H7L H 0.133827 0.246057 0.186885 0.056 Uiso 1 1 calc R . . . .
C8L C 0.1118(11) 0.3227(9) 0.1856(7) 0.053(7) Uiso 1 1 d . . . . .
H8L H 0.078446 0.319574 0.164253 0.063 Uiso 1 1 calc R . . . .
C9L C 0.1414(11) 0.3677(10) 0.2103(7) 0.056(7) Uiso 1 1 d . . . . .
H9L H 0.132441 0.403188 0.208335 0.068 Uiso 1 1 calc R . . . .
C10L C 0.2542(10) 0.5173(10) 0.2588(7) 0.054(7) Uiso 1 1 d . . . . .
H10L H 0.260417 0.540613 0.243556 0.064 Uiso 1 1 calc R . . . .
C11L C 0.2686(12) 0.5311(11) 0.2954(8) 0.071(8) Uiso 1 1 d . . . . .
H11L H 0.285884 0.565283 0.310708 0.085 Uiso 1 1 calc R . . . .
C12L C 0.2544(10) 0.4869(9) 0.3093(7) 0.048(7) Uiso 1 1 d . . . . .
H12L H 0.259665 0.484483 0.334814 0.058 Uiso 1 1 calc R . . . .
B1L B 0.2284(12) 0.3886(10) 0.2729(7) 0.038(7) Uiso 1 1 d . . . . .
N1M N 0.0457(7) 0.1843(6) 0.3035(4) 0.023(4) Uiso 1 1 d . . . . .
N2M N -0.0159(8) 0.1936(7) 0.3000(5) 0.047(5) Uiso 1 1 d . . . . .
N3M N 0.0015(8) 0.0827(7) 0.2601(5) 0.041(5) Uiso 1 1 d . . . . .
N4M N -0.0536(8) 0.1024(7) 0.2608(5) 0.041(5) Uiso 1 1 d . . . . .
N5M N 0.0133(6) 0.1658(6) 0.2254(4) 0.019(4) Uiso 1 1 d . . . . .
N6M N -0.0423(7) 0.1771(6) 0.2305(5) 0.035(5) Uiso 1 1 d . . . . .
C1M C 0.0751(10) 0.2156(8) 0.3359(6) 0.035(6) Uiso 1 1 d . . . . .
H1M H 0.117526 0.217262 0.345668 0.042 Uiso 1 1 calc R . . . .
C2M C 0.0355(10) 0.2462(9) 0.3542(7) 0.048(7) Uiso 1 1 d . . . . .
H2M H 0.045597 0.272447 0.377733 0.057 Uiso 1 1 calc R . . . .
C3M C -0.0200(12) 0.2307(10) 0.3315(7) 0.058(7) Uiso 1 1 d . . . . .
H3M H -0.056478 0.243850 0.336805 0.070 Uiso 1 1 calc R . . . .
C4M C -0.0055(9) 0.0293(8) 0.2574(6) 0.037(6) Uiso 1 1 d . . . . .
H4M H 0.024871 0.004452 0.255240 0.044 Uiso 1 1 calc R . . . .
C5M C -0.0661(11) 0.0164(11) 0.2582(7) 0.063(8) Uiso 1 1 d . . . . .
H5M H -0.082640 -0.017775 0.257847 0.075 Uiso 1 1 calc R . . . .
C6M C -0.0957(12) 0.0630(10) 0.2594(7) 0.061(8) Uiso 1 1 d . . . . .
H6M H -0.136851 0.067255 0.259443 0.073 Uiso 1 1 calc R . . . .
C7M C 0.0150(10) 0.1809(8) 0.1949(6) 0.043(6) Uiso 1 1 d . . . . .
H7M H 0.048854 0.176824 0.184208 0.052 Uiso 1 1 calc R . . . .
C8M C -0.0377(12) 0.2036(10) 0.1792(8) 0.071(8) Uiso 1 1 d . . . . .
H8M H -0.047453 0.216342 0.156757 0.085 Uiso 1 1 calc R . . . .
C9M C -0.0695(12) 0.2027(10) 0.2036(7) 0.060(7) Uiso 1 1 d . . . . .
H9M H -0.107357 0.218124 0.202676 0.072 Uiso 1 1 calc R . . . .
B1M B -0.0594(14) 0.1644(11) 0.2643(8) 0.052(8) Uiso 1 1 d . . . . .
H1MA H -0.101508 0.174267 0.264707 0.062 Uiso 1 1 calc R . . . .
N1N N 0.0650(7) -0.0597(7) 0.1519(5) 0.037(5) Uiso 1 1 d . . . . .
N2N N 0.0304(8) -0.0837(7) 0.1165(5) 0.049(5) Uiso 1 1 d . . . . .
N3N N 0.0726(8) 0.0228(7) 0.1138(5) 0.045(5) Uiso 1 1 d . . . . .
N4N N 0.0367(8) -0.0142(8) 0.0840(5) 0.054(6) Uiso 1 1 d . . . . .
N5N N 0.1544(8) -0.0575(7) 0.1110(5) 0.045(5) Uiso 1 1 d . . . . .
N6N N 0.1105(9) -0.0843(8) 0.0826(6) 0.056(6) Uiso 1 1 d . . . . .
N7N N 0.0032(10) -0.1073(9) 0.0459(7) 0.073(7) Uiso 1 1 d . . . . .
N8N N -0.0055(17) -0.0995(15) 0.0106(11) 0.160(13) Uiso 1 1 d . . . . .
C1N C 0.0456(10) -0.0731(9) 0.1788(7) 0.046(7) Uiso 1 1 d . . . . .
H1N H 0.062912 -0.061505 0.205398 0.055 Uiso 1 1 calc R . . . .
C2N C -0.0070(11) -0.1089(10) 0.1603(7) 0.063(8) Uiso 1 1 d . . . . .
H2N H -0.031701 -0.125534 0.172070 0.075 Uiso 1 1 calc R . . . .
C3N C -0.0137(12) -0.1139(10) 0.1236(8) 0.065(8) Uiso 1 1 d . . . . .
H3N H -0.045088 -0.135532 0.104302 0.079 Uiso 1 1 calc R . . . .
C4N C 0.0551(10) 0.0727(10) 0.1115(7) 0.050(7) Uiso 1 1 d . . . . .
H4N H 0.072155 0.105793 0.128650 0.060 Uiso 1 1 calc R . . . .
C5N C 0.0067(14) 0.0663(13) 0.0787(9) 0.090(10) Uiso 1 1 d . . . . .
H5N H -0.014096 0.094399 0.069547 0.108 Uiso 1 1 calc R . . . .
C6N C -0.0042(13) 0.0142(12) 0.0631(9) 0.082(9) Uiso 1 1 d . . . . .
H6N H -0.035165 -0.001521 0.041134 0.098 Uiso 1 1 calc R . . . .
C7N C 0.2076(11) -0.0755(9) 0.1034(7) 0.056(7) Uiso 1 1 d . . . . .
H7N H 0.246747 -0.061851 0.118310 0.067 Uiso 1 1 calc R . . . .
C8N C 0.1947(15) -0.1177(13) 0.0697(9) 0.100(10) Uiso 1 1 d . . . . .
H8N H 0.221969 -0.139557 0.058254 0.120 Uiso 1 1 calc R . . . .
C9N C 0.1334(15) -0.1191(13) 0.0579(10) 0.099(10) Uiso 1 1 d . . . . .
H9N H 0.110121 -0.141829 0.034905 0.119 Uiso 1 1 calc R . . . .
C10N C -0.0353(16) -0.1448(15) -0.0155(11) 0.116(12) Uiso 1 1 d . . . . .
H10N H -0.046591 -0.150138 -0.042308 0.140 Uiso 1 1 calc R . . . .
C11N C -0.0451(15) -0.1792(14) 0.0039(10) 0.099(10) Uiso 1 1 d . . . . .
H11N H -0.067114 -0.213053 -0.006453 0.119 Uiso 1 1 calc R . . . .
C12N C -0.0181(15) -0.1575(14) 0.0416(11) 0.111(11) Uiso 1 1 d . . . . .
H12N H -0.015004 -0.175378 0.061426 0.133 Uiso 1 1 calc R . . . .
B1N B 0.0441(12) -0.0716(11) 0.0831(8) 0.041(8) Uiso 1 1 d . . . . .
N1O N 0.3400(7) -0.1109(6) 0.2916(5) 0.032(5) Uiso 1 1 d . . . . .
N2O N 0.3421(8) -0.1668(7) 0.2845(5) 0.047(5) Uiso 1 1 d . . . . .
N3O N 0.3052(7) -0.1337(7) 0.2119(5) 0.037(5) Uiso 1 1 d . . . . .
N4O N 0.3116(7) -0.1871(7) 0.2154(5) 0.040(5) Uiso 1 1 d . . . . .
N5O N 0.2193(7) -0.1353(6) 0.2523(5) 0.034(5) Uiso 1 1 d . . . . .
N6O N 0.2345(8) -0.1859(7) 0.2503(5) 0.040(5) Uiso 1 1 d . . . . .
C1O C 0.3789(10) -0.0905(9) 0.3235(6) 0.044(6) Uiso 1 1 d . . . . .
H1O H 0.386758 -0.053190 0.335444 0.052 Uiso 1 1 calc R . . . .
C2O C 0.4084(12) -0.1337(10) 0.3380(8) 0.071(8) Uiso 1 1 d . . . . .
H2O H 0.439377 -0.130665 0.360535 0.085 Uiso 1 1 calc R . . . .
C3O C 0.3828(11) -0.1784(10) 0.3130(7) 0.056(7) Uiso 1 1 d . . . . .
H3O H 0.392193 -0.213776 0.315174 0.067 Uiso 1 1 calc R . . . .
C4O C 0.3182(10) -0.1319(9) 0.1805(7) 0.048(7) Uiso 1 1 d . . . . .
H4O H 0.316860 -0.100642 0.170979 0.057 Uiso 1 1 calc R . . . .
C5O C 0.3351(12) -0.1840(11) 0.1614(8) 0.073(8) Uiso 1 1 d . . . . .
H5O H 0.348667 -0.193504 0.138716 0.087 Uiso 1 1 calc R . . . .
C6O C 0.3267(11) -0.2148(11) 0.1840(7) 0.061(8) Uiso 1 1 d . . . . .
H6O H 0.330952 -0.252486 0.178467 0.073 Uiso 1 1 calc R . . . .
C7O C 0.1614(10) -0.1333(9) 0.2520(6) 0.042(6) Uiso 1 1 d . . . . .
H7O H 0.138756 -0.102347 0.252522 0.050 Uiso 1 1 calc R . . . .
C8O C 0.1395(12) -0.1847(10) 0.2510(7) 0.063(8) Uiso 1 1 d . . . . .
H8O H 0.099667 -0.194970 0.251155 0.075 Uiso 1 1 calc R . . . .
C9O C 0.1857(10) -0.2171(10) 0.2496(6) 0.050(7) Uiso 1 1 d . . . . .
H9O H 0.184400 -0.254531 0.248382 0.060 Uiso 1 1 calc R . . . .
B1O B 0.2998(11) -0.2001(11) 0.2487(7) 0.038(7) Uiso 1 1 d . . . . .
H1OA H 0.304339 -0.239264 0.247143 0.046 Uiso 1 1 calc R . . . .
N1P N 0.1867(7) 0.1050(7) 0.4036(5) 0.036(5) Uiso 1 1 d . . . . .
N2P N 0.1680(7) 0.0860(7) 0.4310(5) 0.036(5) Uiso 1 1 d . . . . .
N3P N 0.2672(8) 0.0241(7) 0.4009(5) 0.043(5) Uiso 1 1 d . . . . .
N4P N 0.2431(8) 0.0165(7) 0.4297(5) 0.045(5) Uiso 1 1 d . . . . .
N5P N 0.1481(7) -0.0023(6) 0.3593(5) 0.033(5) Uiso 1 1 d . . . . .
N6P N 0.1376(7) -0.0074(6) 0.3927(5) 0.036(5) Uiso 1 1 d . . . . .
N7P N 0.1639(8) 0.0109(7) 0.4646(5) 0.045(5) Uiso 1 1 d . . . . .
N8P N 0.1697(10) 0.0472(9) 0.4973(7) 0.080(7) Uiso 1 1 d . . . . .
C1P C 0.1673(10) 0.1568(9) 0.4076(7) 0.051(7) Uiso 1 1 d . . . . .
H1P H 0.171073 0.180133 0.391824 0.061 Uiso 1 1 calc R . . . .
C2P C 0.1410(11) 0.1692(10) 0.4387(7) 0.061(7) Uiso 1 1 d . . . . .
H2P H 0.126843 0.202779 0.449123 0.073 Uiso 1 1 calc R . . . .
C3P C 0.1398(11) 0.1237(10) 0.4508(7) 0.059(7) Uiso 1 1 d . . . . .
H3P H 0.121773 0.119176 0.470319 0.071 Uiso 1 1 calc R . . . .
C4P C 0.3252(11) 0.0069(9) 0.4076(7) 0.058(7) Uiso 1 1 d . . . . .
H4P H 0.351962 0.006827 0.391733 0.069 Uiso 1 1 calc R . . . .
C5P C 0.3377(16) -0.0094(13) 0.4398(10) 0.107(11) Uiso 1 1 d . . . . .
H5P H 0.374965 -0.021317 0.451628 0.129 Uiso 1 1 calc R . . . .
C6P C 0.2827(16) -0.0053(14) 0.4533(11) 0.119(12) Uiso 1 1 d . . . . .
H6P H 0.276387 -0.016151 0.474786 0.143 Uiso 1 1 calc R . . . .
C7P C 0.1061(10) -0.0316(9) 0.3295(7) 0.055(7) Uiso 1 1 d . . . . .
H7P H 0.103468 -0.034737 0.303345 0.066 Uiso 1 1 calc R . . . .
C8P C 0.0647(13) -0.0580(11) 0.3459(8) 0.076(9) Uiso 1 1 d . . . . .
H8P H 0.030844 -0.082190 0.332222 0.092 Uiso 1 1 calc R . . . .
C9P C 0.0840(12) -0.0414(10) 0.3835(8) 0.071(8) Uiso 1 1 d . . . . .
H9P H 0.065108 -0.050688 0.401283 0.086 Uiso 1 1 calc R . . . .
C10P C 0.1650(14) 0.0204(13) 0.5229(10) 0.099(10) Uiso 1 1 d . . . . .
H10P H 0.167752 0.036250 0.548984 0.119 Uiso 1 1 calc R . . . .
C11P C 0.1556(14) -0.0336(13) 0.5061(9) 0.097(10) Uiso 1 1 d . . . . .
H11P H 0.150055 -0.061459 0.517946 0.116 Uiso 1 1 calc R . . . .
C12P C 0.1560(12) -0.0394(12) 0.4680(8) 0.075(8) Uiso 1 1 d . . . . .
H12P H 0.151488 -0.071914 0.448775 0.090 Uiso 1 1 calc R . . . .
B1P B 0.1769(11) 0.0259(9) 0.4291(7) 0.029(7) Uiso 1 1 d . . . . .
N854 N 0.774(4) 0.344(5) 0.472(3) 0.28(5) Uiso 0.5 1 d D . P A 1
C856 C 0.724(5) 0.366(8) 0.455(6) 0.36(10) Uiso 0.5 1 d D . P A 1
C857 C 0.669(3) 0.386(3) 0.4527(19) 0.10(2) Uiso 0.5 1 d D . P A 1
O57W O 0.688(7) 0.340(6) 0.479(4) 0.43(8) Uiso 0.5 1 d . . P B 2
O852 O -0.488(2) 0.317(2) 0.5435(14) 0.125(16) Uiso 0.5 1 d . . P C 1
N853 N -0.442(3) 0.241(2) 0.5562(16) 0.114(18) Uiso 0.5 1 d . . P C 1
C854 C -0.490(2) 0.273(2) 0.5506(14) 0.066(16) Uiso 0.5 1 d . . P C 1
H854 H -0.527455 0.259221 0.552401 0.079 Uiso 0.5 1 calc R . P C 1
C852 C -0.450(3) 0.184(2) 0.5632(16) 0.079(17) Uiso 0.5 1 d . . P C 1
H85A H -0.411740 0.167207 0.566626 0.118 Uiso 0.5 1 calc R . P C 1
H85B H -0.465364 0.187451 0.586067 0.118 Uiso 0.5 1 calc R . P C 1
H85C H -0.479624 0.161487 0.541286 0.118 Uiso 0.5 1 calc R . P C 1
C853 C -0.386(3) 0.260(3) 0.553(2) 0.13(3) Uiso 0.5 1 d . . P C 1
H85D H -0.356614 0.232981 0.558093 0.200 Uiso 0.5 1 calc R . P C 1
H85E H -0.390104 0.264863 0.527894 0.200 Uiso 0.5 1 calc R . P C 1
H85F H -0.373097 0.293747 0.572297 0.200 Uiso 0.5 1 calc R . P C 1
O224 O 0.319(3) 0.379(2) 0.1060(17) 0.34(3) Uiso 1 1 d . . . . .
N224 N 0.2758(14) 0.3507(12) 0.1471(9) 0.120(10) Uiso 1 1 d . . . . .
C224 C 0.321(2) 0.342(2) 0.1241(15) 0.19(2) Uiso 1 1 d . . . . .
H224 H 0.347082 0.313076 0.122863 0.222 Uiso 1 1 calc R . . . .
C225 C 0.2790(12) 0.3119(11) 0.1682(8) 0.075(8) Uiso 1 1 d . . . . .
H22A H 0.249097 0.318054 0.183273 0.112 Uiso 1 1 calc R . . . .
H22B H 0.270847 0.275956 0.150793 0.112 Uiso 1 1 calc R . . . .
H22C H 0.319450 0.314382 0.185099 0.112 Uiso 1 1 calc R . . . .
C226 C 0.251(2) 0.406(2) 0.1543(15) 0.21(2) Uiso 1 1 d . . . . .
H22D H 0.255341 0.423848 0.134354 0.321 Uiso 1 1 calc R . . . .
H22E H 0.208410 0.402977 0.154193 0.321 Uiso 1 1 calc R . . . .
H22F H 0.273683 0.428340 0.179096 0.321 Uiso 1 1 calc R . . . .
O1 O -0.209(7) 0.057(7) 0.176(5) 0.22(6) Uiso 0.25 1 d . . P D 2
O201 O -0.1892(18) -0.0240(15) 0.1689(11) 0.150(13) Uiso 0.75 1 d . . P E 1
N201 N -0.1224(14) 0.0309(12) 0.1536(8) 0.121(10) Uiso 1 1 d . . . . .
C201 C -0.141(2) -0.017(2) 0.1620(13) 0.173(18) Uiso 1 1 d . . . . .
H201 H -0.113924 -0.044796 0.162252 0.207 Uiso 0.75 1 calc R . P E 1
H20A H -0.184395 -0.017504 0.159930 0.259 Uiso 0.25 1 calc R . P E 2
H20B H -0.131745 -0.048240 0.143970 0.259 Uiso 0.25 1 calc R . P E 2
H20C H -0.119395 -0.017445 0.187892 0.259 Uiso 0.25 1 calc R . P E 2
C202 C -0.170(3) 0.076(3) 0.1573(19) 0.22(2) Uiso 1 1 d . . . . .
H20D H -0.186590 0.083945 0.132539 0.328 Uiso 0.75 1 calc GR . P D 1
H20E H -0.150548 0.109103 0.175664 0.328 Uiso 0.75 1 calc GR . P D 1
H20F H -0.203429 0.063234 0.166147 0.328 Uiso 0.75 1 calc GR . P D 1
H202 H -0.172263 0.108313 0.148749 0.262 Uiso 0.25 1 calc R . P D 2
C203 C -0.0602(15) 0.0387(13) 0.1552(9) 0.108(11) Uiso 1 1 d . . . . .
H20G H -0.040212 0.063665 0.179330 0.162 Uiso 1 1 calc GR . . . .
H20H H -0.056095 0.053750 0.134078 0.162 Uiso 1 1 calc GR . . . .
H20I H -0.041599 0.004166 0.153192 0.162 Uiso 1 1 calc GR . . . .
O3W O 0.587(6) 0.692(5) 0.951(4) 0.36(6) Uiso 0.5 1 d . . P F 2
O50W O -0.005(2) 0.5596(17) 0.9152(10) 0.268(19) Uiso 1 1 d D . . . .
N48 N -0.051(2) 0.5079(16) 0.8501(10) 0.200(17) Uiso 1 1 d D . . . .
C48 C 0.0006(15) 0.4769(13) 0.8399(9) 0.102(11) Uiso 1 1 d . . . . .
C49 C 0.0325(11) 0.4450(10) 0.8156(7) 0.064(8) Uiso 1 1 d . . . . .
H49A H 0.071408 0.437497 0.830659 0.097 Uiso 1 1 calc R . . . .
H49B H 0.008974 0.411107 0.802048 0.097 Uiso 1 1 calc R . . . .
H49C H 0.039287 0.464470 0.797187 0.097 Uiso 1 1 calc R . . . .
O202 O 0.6944(16) -0.0223(15) 0.4087(10) 0.190 Uiso 1 1 d . . . . .
N202 N 0.7304(14) -0.0661(13) 0.3767(9) 0.130(10) Uiso 1 1 d . . . . .
C204 C 0.684(3) -0.068(3) 0.4029(17) 0.22(2) Uiso 1 1 d . . . . .
H204 H 0.660985 -0.093259 0.409707 0.259 Uiso 1 1 calc R . . . .
C205 C 0.7381(16) -0.1246(13) 0.3558(10) 0.115(12) Uiso 1 1 d . . . . .
H20J H 0.711368 -0.149451 0.361718 0.172 Uiso 1 1 calc R . . . .
H20K H 0.727740 -0.127926 0.328296 0.172 Uiso 1 1 calc R . . . .
H20L H 0.780003 -0.133386 0.364037 0.172 Uiso 1 1 calc R . . . .
C206 C 0.768(2) -0.025(2) 0.3701(15) 0.21(2) Uiso 1 1 d . . . . .
H20M H 0.760446 0.010671 0.384310 0.315 Uiso 1 1 calc R . . . .
H20N H 0.810652 -0.031631 0.378661 0.315 Uiso 1 1 calc R . . . .
H20O H 0.758389 -0.026171 0.342920 0.315 Uiso 1 1 calc R . . . .
N107 N 0.5282(17) 0.1181(15) 0.1316(11) 0.168(13) Uiso 1 1 d . . . . .
C109 C 0.4959(17) 0.0875(15) 0.1507(11) 0.126(13) Uiso 1 1 d . . . . .
C108 C 0.4661(11) 0.0740(10) 0.1795(7) 0.064(8) Uiso 1 1 d . . . . .
H10U H 0.450821 0.036216 0.171071 0.096 Uiso 1 1 calc R . . . .
H10V H 0.495469 0.080032 0.204137 0.096 Uiso 1 1 calc R . . . .
H10W H 0.432480 0.097036 0.181964 0.096 Uiso 1 1 calc R . . . .
O501 O 0.555(3) -0.148(3) 0.1015(19) 0.37(3) Uiso 1 1 d D . . . .
N501 N 0.6361(16) -0.1736(13) 0.1341(9) 0.129(10) Uiso 1 1 d . . . . .
C531 C 0.670(2) -0.119(2) 0.1419(15) 0.22(2) Uiso 1 1 d . . . . .
H53A H 0.712556 -0.120726 0.154815 0.326 Uiso 1 1 calc R . . . .
H53B H 0.668145 -0.108958 0.117869 0.326 Uiso 1 1 calc R . . . .
H53C H 0.651948 -0.091234 0.158170 0.326 Uiso 1 1 calc R . . . .
C532 C 0.6601(15) -0.2153(13) 0.1522(9) 0.111(11) Uiso 1 1 d . . . . .
H53D H 0.703004 -0.206571 0.164359 0.166 Uiso 1 1 calc R . . . .
H53E H 0.638477 -0.218168 0.171359 0.166 Uiso 1 1 calc R . . . .
H53F H 0.654968 -0.249700 0.133054 0.166 Uiso 1 1 calc R . . . .
C533 C 0.576(3) -0.183(3) 0.1164(18) 0.23(3) Uiso 1 1 d D . . . .
H533 H 0.553231 -0.214322 0.115829 0.276 Uiso 1 1 calc R . . . .
O100 O 0.1752(12) 0.2964(10) 0.4247(8) 0.138(9) Uiso 1 1 d . . . . .
N100 N 0.1516(11) 0.3225(10) 0.4831(7) 0.088(7) Uiso 1 1 d . . . . .
C100 C 0.1837(18) 0.3020(14) 0.4612(12) 0.119(12) Uiso 1 1 d . . . . .
H100 H 0.219759 0.288373 0.473078 0.142 Uiso 1 1 calc R . . . .
C101 C 0.1626(16) 0.3178(14) 0.5208(10) 0.118(12) Uiso 1 1 d . . . . .
H10A H 0.132439 0.336685 0.532793 0.176 Uiso 1 1 calc R . . . .
H10C H 0.160001 0.279755 0.520925 0.176 Uiso 1 1 calc R . . . .
H10E H 0.202926 0.333816 0.534859 0.176 Uiso 1 1 calc R . . . .
C102 C 0.0971(17) 0.3445(15) 0.4656(11) 0.134(14) Uiso 1 1 d . . . . .
H10G H 0.075263 0.359479 0.484837 0.201 Uiso 1 1 calc R . . . .
H10I H 0.107576 0.372901 0.454317 0.201 Uiso 1 1 calc R . . . .
H10K H 0.071582 0.315895 0.445706 0.201 Uiso 1 1 calc R . . . .
O2W O 0.4808(19) 0.6503(17) 0.8954(12) 0.245(17) Uiso 1 1 d . . . . .
O101 O 0.6146(15) 0.2898(12) 0.6529(9) 0.169(11) Uiso 1 1 d . . . . .
N101 N 0.5374(15) 0.3336(13) 0.6369(9) 0.128(10) Uiso 1 1 d . . . . .
C103 C 0.557(2) 0.2924(18) 0.6488(12) 0.150(16) Uiso 1 1 d . . . . .
H103 H 0.532083 0.266905 0.654060 0.180 Uiso 1 1 calc R . . . .
C104 C 0.582(2) 0.375(2) 0.6328(14) 0.19(2) Uiso 1 1 d . . . . .
H10M H 0.559926 0.403573 0.623427 0.288 Uiso 1 1 calc R . . . .
H10O H 0.609856 0.390192 0.657505 0.288 Uiso 1 1 calc R . . . .
H10Q H 0.604768 0.357220 0.614672 0.288 Uiso 1 1 calc R . . . .
C105 C 0.4733(13) 0.3412(12) 0.6339(9) 0.093(10) Uiso 1 1 d . . . . .
H10R H 0.462450 0.373421 0.624684 0.140 Uiso 1 1 calc R . . . .
H10S H 0.449390 0.309754 0.616148 0.140 Uiso 1 1 calc R . . . .
H10T H 0.465158 0.345544 0.658991 0.140 Uiso 1 1 calc R . . . .
N512 N -0.1395(16) 0.3849(15) 0.6184(7) 0.169(14) Uiso 1 1 d D . . . .
C511 C -0.0674(17) 0.3905(16) 0.6228(11) 0.145(15) Uiso 1 1 d D . . . .
C512 C -0.175(3) 0.440(3) 0.6232(18) 0.27(3) Uiso 1 1 d D . . . .
O512 O -0.210(2) 0.316(3) 0.6069(14) 0.38(3) Uiso 1 1 d D . . . .
C513 C -0.157(2) 0.3314(18) 0.6103(11) 0.200 Uiso 1 1 d D . . . .
O102 O 0.6892(16) 0.3578(13) 0.8317(9) 0.185(12) Uiso 1 1 d . . . . .
N102 N 0.6209(15) 0.4233(13) 0.8448(9) 0.131(11) Uiso 1 1 d . . . . .
C106 C 0.636(2) 0.3720(19) 0.8366(12) 0.150(15) Uiso 1 1 d . . . . .
H106 H 0.606812 0.344359 0.834233 0.180 Uiso 1 1 calc R . . . .
C1Q C 0.671(3) 0.464(2) 0.8374(16) 0.22(2) Uiso 1 1 d . . . . .
H1QA H 0.658707 0.500873 0.843501 0.334 Uiso 1 1 calc R . . . .
H1QB H 0.710443 0.461159 0.853589 0.334 Uiso 1 1 calc R . . . .
H1QC H 0.671910 0.453228 0.810662 0.334 Uiso 1 1 calc R . . . .
C1R C 0.5581(12) 0.4266(11) 0.8412(8) 0.076(8) Uiso 1 1 d . . . . .
H1RA H 0.548794 0.464470 0.847433 0.114 Uiso 1 1 calc R . . . .
H1RB H 0.536257 0.409389 0.815059 0.114 Uiso 1 1 calc R . . . .
H1RC H 0.545755 0.408274 0.858667 0.114 Uiso 1 1 calc R . . . .
C210 C -0.2100(18) 0.1763(16) 0.5993(11) 0.131(13) Uiso 1 1 d . . . . .
H210 H -0.223824 0.204371 0.587441 0.157 Uiso 1 1 calc R . . . .
C211 C -0.2761(19) 0.2039(16) 0.6382(12) 0.155(16) Uiso 1 1 d . . . . .
H21A H -0.292406 0.192521 0.657231 0.233 Uiso 1 1 calc R . . . .
H21B H -0.254318 0.239255 0.649488 0.233 Uiso 1 1 calc R . . . .
H21C H -0.309137 0.206290 0.616576 0.233 Uiso 1 1 calc R . . . .
C212 C -0.230(2) 0.1231(18) 0.6435(13) 0.165(17) Uiso 1 1 d . . . . .
H21D H -0.256484 0.129096 0.661201 0.248 Uiso 1 1 calc R . . . .
H21E H -0.243310 0.088825 0.624595 0.248 Uiso 1 1 calc R . . . .
H21F H -0.188623 0.121984 0.657512 0.248 Uiso 1 1 calc R . . . .
O210 O -0.1683(12) 0.1495(11) 0.5910(7) 0.139(9) Uiso 1 1 d . . . . .
N210 N -0.2347(11) 0.1648(10) 0.6252(7) 0.091(8) Uiso 1 1 d . . . . .
O9W O 0.101(3) 0.834(2) 0.9378(18) 0.36(3) Uiso 1 1 d . . . . .
C121 C 0.183(2) 0.755(3) 0.8756(16) 0.21(2) Uiso 1 1 d D . . . .
H121 H 0.153491 0.726974 0.871672 0.258 Uiso 1 1 calc R . . . .
O91W O 0.342(2) 0.5140(18) 0.5672(13) 0.266(19) Uiso 1 1 d . . . . .
N80 N 0.5123(10) 0.2886(9) 0.2628(6) 0.075(7) Uiso 1 1 d . . . . .
C80 C 0.5330(10) 0.3309(10) 0.2664(6) 0.045(6) Uiso 1 1 d . . . . .
C81 C 0.5597(11) 0.3847(9) 0.2705(7) 0.060(7) Uiso 1 1 d . . . . .
H81A H 0.548676 0.394268 0.246014 0.090 Uiso 1 1 calc GR . . . .
H81B H 0.603708 0.384942 0.278966 0.090 Uiso 1 1 calc GR . . . .
H81C H 0.544642 0.410934 0.289343 0.090 Uiso 1 1 calc GR . . . .
C866 C 0.4098(17) 0.4555(18) 0.5153(12) 0.049(13) Uiso 0.5 1 d D . P . .
O860 O 0.503(3) 0.425(3) 0.4705(16) 0.22(3) Uiso 0.5 1 d D . P . .
C865 C 0.489(3) 0.415(3) 0.5567(17) 0.150 Uiso 0.5 1 d D . P . .
N860 N 0.4712(19) 0.440(2) 0.5252(16) 0.14(2) Uiso 0.5 1 d D . P . .
N832 N 0.182(3) 0.492(2) 0.4505(16) 0.26(3) Uiso 1 1 d . . . . .
C6AA C 0.229(3) 0.469(2) 0.4515(15) 0.171(19) Uiso 1 1 d . . . . .
C855 C 0.276(4) 0.445(3) 0.465(2) 0.35(5) Uiso 1 1 d . . . . .
H85G H 0.298827 0.434356 0.445615 0.522 Uiso 1 1 calc R . . . .
H85H H 0.301453 0.469487 0.487579 0.522 Uiso 1 1 calc R . . . .
H85I H 0.263234 0.412832 0.471741 0.522 Uiso 1 1 calc R . . . .
N32 N -0.066(4) 0.037(3) 0.378(2) 0.18(3) Uiso 0.5 1 d D . P G 1
C521 C -0.047(2) 0.0695(17) 0.3616(12) 0.134(14) Uiso 1 1 d D . . . .
C0AA C 0.0142(13) 0.0864(11) 0.3580(8) 0.084(9) Uiso 1 1 d . . . . .
H0AA H 0.009774 0.112962 0.342666 0.126 Uiso 1 1 calc R . . . .
H0AB H 0.040176 0.102263 0.383292 0.126 Uiso 1 1 calc R . . . .
H0AC H 0.032450 0.054838 0.345607 0.126 Uiso 1 1 calc R . . . .
N32B N -0.104(4) 0.079(4) 0.352(3) 0.25(4) Uiso 0.5 1 d D . P G 2
C542 C -0.0131(10) -0.1479(9) 0.2527(6) 0.042(6) Uiso 1 1 d . . . . .
C543 C -0.0313(11) -0.2010(10) 0.2534(7) 0.066(8) Uiso 1 1 d . . . . .
H54A H -0.059604 -0.218233 0.229215 0.098 Uiso 1 1 calc GR . . . .
H54B H -0.050888 -0.198932 0.274225 0.098 Uiso 1 1 calc GR . . . .
H54C H 0.004209 -0.222171 0.257255 0.098 Uiso 1 1 calc GR . . . .
N07L N 0.0042(9) -0.1065(9) 0.2522(6) 0.064(6) Uiso 1 1 d . . . . .
N84 N 0.016(2) 0.2253(19) 0.1041(14) 0.23(2) Uiso 1 1 d D . . . .
C84 C 0.017(3) 0.263(3) 0.090(2) 0.300 Uiso 1 1 d D . . . .
C849 C 0.043(2) 0.3072(18) 0.0802(14) 0.178(18) Uiso 1 1 d D . . . .
N856 N -0.274(4) 0.158(3) 0.496(3) 0.42(5) Uiso 1 1 d D . . . .
C858 C -0.311(3) 0.123(3) 0.494(2) 0.26(3) Uiso 1 1 d D . . . .
C859 C -0.358(3) 0.107(2) 0.5075(16) 0.19(2) Uiso 1 1 d D . . . .
N40 N 0.4926(10) 0.2159(9) 0.7449(6) 0.070(6) Uiso 1 1 d . . . . .
C40 C 0.5130(10) 0.1761(9) 0.7486(6) 0.040(6) Uiso 1 1 d . . . . .
C41 C 0.5359(11) 0.1228(9) 0.7510(7) 0.062(8) Uiso 1 1 d . . . . .
H41A H 0.520718 0.096811 0.726503 0.093 Uiso 1 1 calc GR . . . .
H41B H 0.522112 0.110717 0.770746 0.093 Uiso 1 1 calc GR . . . .
H41C H 0.580075 0.125578 0.757418 0.093 Uiso 1 1 calc GR . . . .
N46 N 0.064(2) 0.646(2) 0.5772(15) 0.24(2) Uiso 1 1 d . . . . .
C46 C 0.1038(18) 0.6322(15) 0.6020(11) 0.116(12) Uiso 1 1 d . . . . .
C47 C 0.1328(15) 0.6018(13) 0.6257(10) 0.111(11) Uiso 1 1 d . . . . .
H47A H 0.171044 0.620727 0.641251 0.166 Uiso 1 1 calc R . . . .
H47B H 0.107376 0.595919 0.642192 0.166 Uiso 1 1 calc R . . . .
H47C H 0.140659 0.567048 0.610440 0.166 Uiso 1 1 calc R . . . .
N92 N 0.210(6) 0.393(6) 0.018(4) 0.33(7) Uiso 0.5 1 d D . P . .
C868 C 0.181(7) 0.370(5) 0.033(5) 0.29(7) Uiso 0.5 1 d D . P . .
C869 C 0.150(4) 0.327(4) 0.039(3) 0.17(3) Uiso 0.5 1 d D . P . .
N830 N -0.1417(14) -0.3232(12) 0.1019(9) 0.128(10) Uiso 1 1 d . . . . .
C830 C -0.1285(17) -0.3037(16) 0.0808(12) 0.123(13) Uiso 1 1 d D . . . .
C3AA C -0.098(2) -0.2680(19) 0.0670(14) 0.20(2) Uiso 1 1 d D . . . .
H3AA H -0.112560 -0.275883 0.039286 0.305 Uiso 1 1 calc R . . . .
H3AB H -0.106416 -0.230972 0.078114 0.305 Uiso 1 1 calc R . . . .
H3AC H -0.054850 -0.272306 0.074026 0.305 Uiso 1 1 calc R . . . .
N104 N 0.427(3) 0.038(3) 0.5449(19) 0.38(4) Uiso 1 1 d D . . . .
C526 C 0.480(2) 0.042(2) 0.5644(16) 0.22(2) Uiso 1 1 d D . . . .
C527 C 0.5248(18) 0.0264(16) 0.5929(12) 0.141(14) Uiso 1 1 d D . . . .
N44 N -0.0178(10) 0.6021(10) 0.7270(6) 0.079(7) Uiso 1 1 d . . . . .
C44 C -0.0363(12) 0.6432(11) 0.7274(7) 0.063(8) Uiso 1 1 d . . . . .
C45 C -0.0583(10) 0.6949(8) 0.7292(6) 0.041(6) Uiso 1 1 d . . . . .
H45A H -0.066151 0.702214 0.704007 0.062 Uiso 1 1 calc GR . . . .
H45B H -0.028181 0.721900 0.747261 0.062 Uiso 1 1 calc GR . . . .
H45C H -0.095719 0.696473 0.737647 0.062 Uiso 1 1 calc GR . . . .
C520 C 0.002(4) -0.015(3) 0.517(2) 0.13(3) Uiso 0.5 1 d D . P . .
C519 C -0.003(4) -0.038(3) 0.485(2) 0.13(3) Uiso 0.5 1 d D . P . .
N105 N -0.012(3) -0.070(3) 0.4470(19) 0.16(2) Uiso 0.5 1 d D . P . .
N857 N -0.104(5) 0.200(5) 0.401(3) 0.31(6) Uiso 0.5 1 d D . P . .
C860 C -0.091(3) 0.187(3) 0.430(2) 0.12(3) Uiso 0.5 1 d D . P . .
C861 C -0.105(6) 0.167(6) 0.460(3) 0.28(7) Uiso 0.5 1 d D . P . .
N106 N 0.2228(15) 0.7448(14) 0.8533(10) 0.134(11) Uiso 1 1 d D . . . .
C122 C 0.247(3) 0.790(2) 0.8468(17) 0.24(3) Uiso 1 1 d . . . . .
H12A H 0.275237 0.779613 0.830552 0.366 Uiso 1 1 calc R . . . .
H12C H 0.215001 0.809596 0.834172 0.366 Uiso 1 1 calc R . . . .
H12E H 0.269216 0.814027 0.871077 0.366 Uiso 1 1 calc R . . . .
C123 C 0.2173(15) 0.6921(13) 0.8294(9) 0.102(11) Uiso 1 1 d . . . . .
H12G H 0.247604 0.688743 0.814574 0.154 Uiso 1 1 calc R . . . .
H12I H 0.223642 0.665901 0.845055 0.154 Uiso 1 1 calc R . . . .
H12K H 0.176940 0.685156 0.812180 0.154 Uiso 1 1 calc R . . . .
N861 N 0.636(5) 0.748(4) 0.993(4) 0.28(5) Uiso 0.5 1 d D . P H 1
C870 C 0.599(5) 0.781(4) 0.998(4) 0.24(6) Uiso 0.5 1 d D . P H 1
C871 C 0.572(5) 0.831(4) 1.002(3) 0.21(5) Uiso 0.5 1 d D . P H 1
N108 N 0.6277(14) 0.6405(14) 0.6301(9) 0.134(11) Uiso 1 1 d D . . . .
C500 C 0.622(2) 0.5913(15) 0.6162(14) 0.181(19) Uiso 1 1 d D . . . .
C501 C 0.626(3) 0.5368(18) 0.6159(16) 0.21(2) Uiso 1 1 d D . . . .
C536 C 0.1720(17) 0.0460(15) 0.0553(11) 0.132(14) Uiso 1 1 d . . . . .
H53G H 0.187584 0.081439 0.055008 0.198 Uiso 1 1 calc R . . . .
H53H H 0.136129 0.049865 0.065432 0.198 Uiso 1 1 calc R . . . .
H53I H 0.202989 0.029613 0.071493 0.198 Uiso 1 1 calc R . . . .
C537 C 0.158(3) 0.014(3) 0.0199(19) 0.20(2) Uiso 1 1 d . . . . .
N0D6 N 0.136(2) -0.033(2) -0.0031(16) 0.25(2) Uiso 1 1 d . . . . .
N208 N 0.1268(14) -0.2316(13) 0.1325(9) 0.087(10) Uiso 0.75 1 d D . P . .
C220 C 0.1616(18) -0.2724(12) 0.1413(14) 0.137(19) Uiso 0.75 1 d D . P . .
C221 C 0.1573(16) -0.1748(12) 0.1511(10) 0.074(11) Uiso 0.75 1 d D . P . .
C222 C 0.065(3) -0.247(3) 0.1117(18) 0.17(2) Uiso 0.75 1 d . . P . .
N51 N 0.0240(12) 0.1966(10) 0.5932(8) 0.099(8) Uiso 1 1 d . . . . .
C4AA C -0.017(3) 0.173(3) 0.5684(19) 0.23(3) Uiso 1 1 d . . . . .
C5AA C -0.0980(17) 0.1960(15) 0.5513(11) 0.122(12) Uiso 1 1 d . . . . .
N42 N 0.369(2) 0.466(2) 1.0019(16) 0.25(2) Uiso 1 1 d . . . . .
C42 C 0.350(2) 0.494(2) 0.9752(17) 0.182(19) Uiso 1 1 d . . . . .
C43 C 0.3192(16) 0.5031(14) 0.9404(10) 0.114(12) Uiso 1 1 d . . . . .
H43A H 0.328346 0.540262 0.940091 0.170 Uiso 1 1 calc R . . . .
H43B H 0.331797 0.478373 0.919732 0.170 Uiso 1 1 calc R . . . .
H43C H 0.275741 0.497053 0.937160 0.170 Uiso 1 1 calc R . . . .
N82 N 0.3523(16) -0.1035(15) 0.0969(10) 0.151(12) Uiso 1 1 d . . . . .
C82 C 0.3746(19) -0.1418(19) 0.0798(12) 0.139(14) Uiso 1 1 d . . . . .
C83 C 0.402(2) -0.191(2) 0.0624(15) 0.20(2) Uiso 1 1 d . . . . .
H83A H 0.408047 -0.188550 0.037849 0.305 Uiso 1 1 calc R . . . .
H83B H 0.440929 -0.194885 0.079334 0.305 Uiso 1 1 calc R . . . .
H83C H 0.375019 -0.222946 0.058652 0.305 Uiso 1 1 calc R . . . .
N86 N 0.5778(13) 0.1455(12) 0.3637(8) 0.123(10) Uiso 1 1 d D . . . .
C86 C 0.6452(16) 0.1633(14) 0.3763(10) 0.110(11) Uiso 1 1 d . . . . .
C87 C 0.687(2) 0.117(3) 0.377(2) 0.29(4) Uiso 1 1 d D . . . .
O106 O 0.181(4) 0.796(3) 0.900(2) 0.46(5) Uiso 1 1 d D . . . .
C864 C 0.513(3) 0.429(2) 0.5054(16) 0.10(2) Uiso 0.5 1 d D . P . .
O861 O 0.1308(12) -0.3149(11) 0.1309(8) 0.100 Uiso 0.75 1 d D . 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
Cs1 N1 3.433(16) . ?
Cs1 N2 3.658(17) . ?
Cs1 N3 3.595(17) . ?
Cs1 N4 3.526(16) . ?
Cs1 N5 3.650(16) . ?
Cs1 N6 3.637(16) . ?
Cs1 N10 3.500(16) . ?
Cs1 N11 3.659(17) . ?
Cs1 C1 3.59(2) . ?
Cs1 C2 3.67(2) . ?
Cs1 C4 3.583(19) . ?
Cs1 C10 3.65(2) . ?
Fe1 C1 1.87(2) . ?
Fe1 C2 1.82(2) . ?
Fe1 C3 1.89(2) . ?
Fe1 N3A 2.01(2) . ?
Fe1 N5A 1.98(2) . ?
Fe1 N1AA 2.043(19) . ?
Fe2 N1 2.049(19) . ?
Fe2 N4 2.044(18) . ?
Fe2 N10 2.04(2) . ?
Fe2 N1B 2.030(18) . ?
Fe2 N3B 2.111(18) . ?
Fe2 N5B 2.122(17) . ?
Fe3 C4 1.91(2) . ?
Fe3 C5 1.91(2) . ?
Fe3 C6 1.87(2) . ?
Fe3 N1C 1.997(18) . ?
Fe3 N3C 1.992(16) . ?
Fe3 N5C 1.999(17) . ?
Fe4 N2 2.045(18) . ?
Fe4 N5 2.041(18) . ?
Fe4 N7 2.062(19) . ?
Fe4 N1D 2.118(19) . ?
Fe4 N3D 2.125(19) . ?
Fe4 N5D 2.138(18) . ?
Fe5 C7 1.89(2) . ?
Fe5 C8 1.87(2) . ?
Fe5 C9 1.90(2) . ?
Fe5 N1E 1.980(16) . ?
Fe5 N3E 1.954(17) . ?
Fe5 N5E 2.016(18) . ?
Fe6 N3 2.052(19) . ?
Fe6 N8 2.022(18) . ?
Fe6 N11 2.027(19) . ?
Fe6 N1F 2.140(17) . ?
Fe6 N3F 2.099(17) . ?
Fe6 N5F 2.171(17) . ?
Fe7 C10 1.92(2) . ?
Fe7 C11 1.88(2) . ?
Fe7 C12 1.83(2) . ?
Fe7 N1G 1.99(2) . ?
Fe7 N3G 2.001(19) . ?
Fe7 N5G 2.015(18) . ?
Fe8 N6 2.042(18) . ?
Fe8 N9 2.044(18) . ?
Fe8 N12 2.038(17) . ?
Fe8 N1H 2.158(15) . ?
Fe8 N3H 2.127(17) . ?
Fe8 N5H 2.087(18) . ?
N1 C1 1.17(2) . ?
N2 C2 1.23(2) . ?
N3 C3 1.13(2) . ?
N4 C4 1.14(2) . ?
N5 C5 1.14(2) . ?
N6 C6 1.15(2) . ?
N7 C7 1.14(2) . ?
N8 C8 1.18(2) . ?
N9 C9 1.13(2) . ?
N10 C10 1.14(2) . ?
N11 C11 1.15(2) . ?
N12 C12 1.20(2) . ?
N2A C3A 1.40(3) . ?
N2A B1A 1.50(4) . ?
N2A N1AA 1.41(3) . ?
N3A N4A 1.37(2) . ?
N3A C4A 1.35(3) . ?
N4A C6A 1.34(3) . ?
N4A B1A 1.50(4) . ?
N5A N6A 1.39(3) . ?
N5A C7A 1.31(3) . ?
N6A C9A 1.28(3) . ?
N6A B1A 1.52(4) . ?
C1A C2A 1.27(3) . ?
C1A N1AA 1.34(3) . ?
C2A C3A 1.40(3) . ?
C4A C5A 1.37(4) . ?
C5A C6A 1.39(4) . ?
C7A C8A 1.41(4) . ?
C8A C9A 1.45(4) . ?
N1B N2B 1.37(2) . ?
N1B C1B 1.36(3) . ?
N2B C3B 1.37(3) . ?
N2B B1B 1.56(3) . ?
N3B N4B 1.40(2) . ?
N3B C4B 1.28(3) . ?
N4B C6B 1.36(3) . ?
N4B B1B 1.53(3) . ?
N5B N6B 1.38(2) . ?
N5B C7B 1.34(3) . ?
N6B C9B 1.35(3) . ?
N6B B1B 1.54(3) . ?
N7B N8B 1.41(2) . ?
N7B C12B 1.30(3) . ?
N7B B1B 1.53(3) . ?
N8B C11B 1.36(3) . ?
C1B C2B 1.38(3) . ?
C2B C3B 1.37(3) . ?
C4B C5B 1.37(3) . ?
C5B C6B 1.34(3) . ?
C7B C8B 1.38(3) . ?
C8B C9B 1.38(3) . ?
C10B C11B 1.26(3) . ?
C10B C12B 1.44(3) . ?
N1C N2C 1.36(2) . ?
N1C C1C 1.33(3) . ?
N2C C3C 1.36(3) . ?
N2C B1C 1.52(3) . ?
N3C N4C 1.38(2) . ?
N3C C4C 1.35(2) . ?
N4C C6C 1.35(3) . ?
N4C B1C 1.51(3) . ?
N5C N6C 1.39(2) . ?
N5C C7C 1.28(2) . ?
N6C C9C 1.34(2) . ?
N6C B1C 1.52(3) . ?
C1C C2C 1.38(3) . ?
C2C C3C 1.34(3) . ?
C4C C5C 1.48(3) . ?
C5C C6C 1.38(3) . ?
C7C C8C 1.39(3) . ?
C8C C9C 1.37(3) . ?
N1D N2D 1.37(2) . ?
N1D C1D 1.32(3) . ?
N2D C3D 1.39(3) . ?
N2D B1D 1.58(3) . ?
N3D N4D 1.33(2) . ?
N3D C4D 1.37(3) . ?
N4D C6D 1.36(3) . ?
N4D B1D 1.54(3) . ?
N5D N6D 1.37(2) . ?
N5D C7D 1.33(3) . ?
N6D C9D 1.33(3) . ?
N6D B1D 1.48(3) . ?
N7D N8D 1.39(3) . ?
N7D C10D 1.34(3) . ?
N7D B1D 1.51(3) . ?
N8D C12D 1.39(4) . ?
C1D C2D 1.42(4) . ?
C2D C3D 1.32(4) . ?
C4D C5D 1.38(4) . ?
C5D C6D 1.34(4) . ?
C7D C8D 1.44(3) . ?
C8D C9D 1.37(3) . ?
C10D C11D 1.34(4) . ?
C11D C12D 1.33(4) . ?
N1E N2E 1.41(2) . ?
N1E C1E 1.32(2) . ?
N2E C3E 1.33(3) . ?
N2E B1E 1.52(3) . ?
N3E N4E 1.42(2) . ?
N3E C4E 1.32(2) . ?
N4E C6E 1.29(3) . ?
N4E B1E 1.52(3) . ?
N5E N6E 1.40(2) . ?
N5E C7E 1.28(2) . ?
N6E C9E 1.35(3) . ?
N6E B1E 1.47(3) . ?
C1E C2E 1.37(3) . ?
C2E C3E 1.40(3) . ?
C4E C5E 1.41(3) . ?
C5E C6E 1.33(3) . ?
C7E C8E 1.42(3) . ?
C8E C9E 1.35(3) . ?
N1F N2F 1.39(2) . ?
N1F C1F 1.30(3) . ?
N2F C3F 1.33(2) . ?
N2F B1F 1.47(3) . ?
N3F N4F 1.39(2) . ?
N3F C4F 1.36(2) . ?
N4F C6F 1.37(3) . ?
N4F B1F 1.51(3) . ?
N5F N6F 1.39(2) . ?
N5F C7F 1.33(3) . ?
N6F C9F 1.37(3) . ?
N6F B1F 1.55(3) . ?
N7F N8F 1.33(2) . ?
N7F C12F 1.29(2) . ?
N7F B1F 1.63(3) . ?
N8F C11F 1.36(3) . ?
C1F C2F 1.40(3) . ?
C2F C3F 1.36(3) . ?
C4F C5F 1.38(3) . ?
C5F C6F 1.37(3) . ?
C7F C8F 1.38(3) . ?
C8F C9F 1.36(3) . ?
C10F C11F 1.32(3) . ?
C10F C12F 1.37(3) . ?
N1G N2G 1.41(3) . ?
N1G C1G 1.32(3) . ?
N2G C3G 1.34(3) . ?
N2G B1G 1.53(3) . ?
N3G N4G 1.38(2) . ?
N3G C4G 1.32(3) . ?
N4G C6G 1.38(3) . ?
N4G B1G 1.53(3) . ?
N5G N6G 1.35(2) . ?
N5G C7G 1.32(3) . ?
N6G C9G 1.33(3) . ?
N6G B1G 1.52(4) . ?
C1G C2G 1.42(4) . ?
C2G C3G 1.36(4) . ?
C4G C5G 1.41(3) . ?
C5G C6G 1.27(3) . ?
C7G C8G 1.39(3) . ?
C8G C9G 1.34(4) . ?
N1H N2H 1.38(2) . ?
N1H C1H 1.31(2) . ?
N2H C3H 1.38(2) . ?
N2H B1H 1.48(3) . ?
N3H N4H 1.37(2) . ?
N3H C4H 1.31(2) . ?
N4H C6H 1.35(3) . ?
N4H B1H 1.56(3) . ?
N5H N6H 1.39(2) . ?
N5H C7H 1.35(2) . ?
N6H C9H 1.35(3) . ?
N6H B1H 1.57(3) . ?
N7H N8H 1.43(3) . ?
N7H C12H 1.33(3) . ?
N7H B1H 1.52(3) . ?
N8H C10H 1.32(3) . ?
C1H C2H 1.45(3) . ?
C2H C3H 1.34(3) . ?
C4H C5H 1.40(3) . ?
C5H C6H 1.37(3) . ?
C7H C8H 1.42(3) . ?
C8H C9H 1.36(3) . ?
C10H C11H 1.37(4) . ?
C11H C12H 1.35(3) . ?
Cs2 N14 3.506(14) . ?
Cs2 N16 3.616(15) . ?
Cs2 N17 3.496(15) . ?
Cs2 N19 3.537(16) . ?
Cs2 N20 3.664(16) . ?
Cs2 N21 3.642(15) . ?
Cs2 N23 3.659(17) . ?
Cs2 C14 3.651(18) . ?
Cs2 C16 3.672(19) . ?
Cs2 C17 3.657(19) . ?
Cs2 C19 3.61(2) . ?
Cs2 C21 3.667(18) . ?
Fe9 C13 1.87(2) . ?
Fe9 C14 1.89(2) . ?
Fe9 C15 1.86(3) . ?
Fe9 N1I 2.066(19) . ?
Fe9 N3I 1.996(17) . ?
Fe9 N5I 2.024(17) . ?
Fe10 N13 2.025(17) . ?
Fe10 N16 2.016(17) . ?
Fe10 N22 2.025(18) . ?
Fe10 N1J 2.129(16) . ?
Fe10 N3J 2.156(17) . ?
Fe10 N5J 2.120(17) . ?
Fe11 C16 1.86(2) . ?
Fe11 C17 1.95(2) . ?
Fe11 C18 1.86(2) . ?
Fe11 N1K 1.999(16) . ?
Fe11 N3K 1.993(18) . ?
Fe11 N5K 2.034(17) . ?
Fe12 N14 2.033(17) . ?
Fe12 N17 2.047(17) . ?
Fe12 N19 2.038(18) . ?
Fe12 N1L 2.117(16) . ?
Fe12 N3L 2.066(18) . ?
Fe12 N5L 2.119(16) . ?
Fe13 C19 1.92(2) . ?
Fe13 C20 1.89(2) . ?
Fe13 C21 1.89(2) . ?
Fe13 N1M 1.987(15) . ?
Fe13 N3M 1.986(17) . ?
Fe13 N5M 2.008(15) . ?
Fe14 N15 2.00(2) . ?
Fe14 N20 2.057(18) . ?
Fe14 N23 2.046(19) . ?
Fe14 N1N 2.173(17) . ?
Fe14 N3N 2.121(18) . ?
Fe14 N5N 2.107(18) . ?
Fe15 C22 1.87(2) . ?
Fe15 C23 1.92(2) . ?
Fe15 C24 1.90(2) . ?
Fe15 N1O 2.024(16) . ?
Fe15 N3O 2.000(17) . ?
Fe15 N5O 2.002(17) . ?
Fe16 N18 2.055(18) . ?
Fe16 N21 2.045(16) . ?
Fe16 N24 2.074(18) . ?
Fe16 N1P 2.126(17) . ?
Fe16 N3P 2.054(18) . ?
Fe16 N5P 2.178(16) . ?
N13 C13 1.16(2) . ?
N14 C14 1.17(2) . ?
N15 C15 1.22(3) . ?
N16 C16 1.17(2) . ?
N17 C17 1.10(2) . ?
N18 C18 1.18(2) . ?
N19 C19 1.14(2) . ?
N20 C20 1.13(2) . ?
N21 C21 1.151(19) . ?
N22 C22 1.16(2) . ?
N23 C23 1.12(2) . ?
N24 C24 1.13(2) . ?
N1I N2I 1.39(2) . ?
N1I C1I 1.31(3) . ?
N2I C3I 1.39(3) . ?
N2I B1I 1.45(4) . ?
N3I N4I 1.35(2) . ?
N3I C4I 1.35(3) . ?
N4I C6I 1.34(3) . ?
N4I B1I 1.49(4) . ?
N5I N6I 1.37(2) . ?
N5I C7I 1.35(3) . ?
N6I C9I 1.39(3) . ?
N6I B1I 1.56(4) . ?
C1I C2I 1.28(3) . ?
C2I C3I 1.38(3) . ?
C4I C5I 1.43(3) . ?
C5I C6I 1.44(4) . ?
C7I C8I 1.36(3) . ?
C8I C9I 1.30(3) . ?
N1J N2J 1.35(2) . ?
N1J C1J 1.33(2) . ?
N2J C3J 1.34(2) . ?
N2J B1J 1.57(3) . ?
N3J N4J 1.40(2) . ?
N3J C4J 1.35(3) . ?
N4J C6J 1.33(3) . ?
N4J B1J 1.47(3) . ?
N5J N6J 1.38(2) . ?
N5J C7J 1.33(3) . ?
N6J C9J 1.38(3) . ?
N6J B1J 1.48(3) . ?
N7J N8J 1.33(3) . ?
N7J C12J 1.32(2) . ?
N7J B1J 1.60(3) . ?
N8J C10J 1.42(3) . ?
C1J C2J 1.37(3) . ?
C2J C3J 1.39(3) . ?
C4J C5J 1.37(3) . ?
C5J C6J 1.38(3) . ?
C7J C8J 1.43(3) . ?
C8J C9J 1.29(3) . ?
C10J C11J 1.28(3) . ?
C11J C12J 1.39(3) . ?
N1K N2K 1.35(2) . ?
N1K C1K 1.33(2) . ?
N2K C3K 1.32(3) . ?
N2K B1K 1.58(3) . ?
N3K N4K 1.39(2) . ?
N3K C4K 1.33(3) . ?
N4K C6K 1.34(3) . ?
N4K B1K 1.48(3) . ?
N5K N6K 1.39(2) . ?
N5K C7K 1.36(2) . ?
N6K C9K 1.34(3) . ?
N6K B1K 1.48(3) . ?
C1K C2K 1.45(3) . ?
C2K C3K 1.33(3) . ?
C4K C5K 1.37(3) . ?
C5K C6K 1.33(3) . ?
C7K C8K 1.39(3) . ?
C8K C9K 1.34(3) . ?
N1L N2L 1.37(2) . ?
N1L C1L 1.30(2) . ?
N2L C3L 1.34(3) . ?
N2L B1L 1.56(3) . ?
N3L N4L 1.41(2) . ?
N3L C4L 1.34(3) . ?
N4L C6L 1.35(3) . ?
N4L B1L 1.56(3) . ?
N5L N6L 1.38(2) . ?
N5L C7L 1.30(2) . ?
N6L C9L 1.36(3) . ?
N6L B1L 1.49(3) . ?
N7L N8L 1.39(2) . ?
N7L C12L 1.34(3) . ?
N7L B1L 1.53(3) . ?
N8L C10L 1.37(3) . ?
C1L C2L 1.34(3) . ?
C2L C3L 1.35(3) . ?
C4L C5L 1.36(3) . ?
C5L C6L 1.40(3) . ?
C7L C8L 1.36(3) . ?
C8L C9L 1.35(3) . ?
C10L C11L 1.29(3) . ?
C11L C12L 1.42(3) . ?
N1M N2M 1.41(2) . ?
N1M C1M 1.31(2) . ?
N2M C3M 1.35(3) . ?
N2M B1M 1.49(3) . ?
N3M N4M 1.36(2) . ?
N3M C4M 1.35(2) . ?
N4M C6M 1.38(3) . ?
N4M B1M 1.57(3) . ?
N5M N6M 1.35(2) . ?
N5M C7M 1.30(2) . ?
N6M C9M 1.36(3) . ?
N6M B1M 1.52(3) . ?
C1M C2M 1.40(3) . ?
C2M C3M 1.34(3) . ?
C4M C5M 1.44(3) . ?
C5M C6M 1.37(3) . ?
C7M C8M 1.40(3) . ?
C8M C9M 1.30(3) . ?
N1N N2N 1.37(2) . ?
N1N C1N 1.31(2) . ?
N2N C3N 1.38(3) . ?
N2N B1N 1.46(3) . ?
N3N N4N 1.37(2) . ?
N3N C4N 1.36(3) . ?
N4N C6N 1.39(3) . ?
N4N B1N 1.48(3) . ?
N5N N6N 1.32(2) . ?
N5N C7N 1.37(3) . ?
N6N C9N 1.33(3) . ?
N6N B1N 1.56(3) . ?
N7N N8N 1.35(4) . ?
N7N C12N 1.33(4) . ?
N7N B1N 1.55(3) . ?
N8N C10N 1.38(4) . ?
C1N C2N 1.44(3) . ?
C2N C3N 1.32(3) . ?
C4N C5N 1.42(3) . ?
C5N C6N 1.32(4) . ?
C7N C8N 1.42(4) . ?
C8N C9N 1.36(4) . ?
C10N C11N 1.32(4) . ?
C11N C12N 1.37(4) . ?
N1O N2O 1.40(2) . ?
N1O C1O 1.30(2) . ?
N2O C3O 1.33(3) . ?
N2O B1O 1.51(3) . ?
N3O N4O 1.41(2) . ?
N3O C4O 1.29(2) . ?
N4O C6O 1.34(3) . ?
N4O B1O 1.45(3) . ?
N5O N6O 1.33(2) . ?
N5O C7O 1.32(2) . ?
N6O C9O 1.36(3) . ?
N6O B1O 1.55(3) . ?
C1O C2O 1.45(3) . ?
C2O C3O 1.32(3) . ?
C4O C5O 1.46(3) . ?
C5O C6O 1.33(3) . ?
C7O C8O 1.40(3) . ?
C8O C9O 1.35(3) . ?
N1P N2P 1.38(2) . ?
N1P C1P 1.39(3) . ?
N2P C3P 1.34(3) . ?
N2P B1P 1.54(3) . ?
N3P N4P 1.38(2) . ?
N3P C4P 1.38(3) . ?
N4P C6P 1.33(4) . ?
N4P B1P 1.53(3) . ?
N5P N6P 1.36(2) . ?
N5P C7P 1.35(3) . ?
N6P C9P 1.43(3) . ?
N6P B1P 1.50(3) . ?
N7P N8P 1.33(3) . ?
N7P C12P 1.34(3) . ?
N7P B1P 1.56(3) . ?
N8P C10P 1.33(3) . ?
C1P C2P 1.41(3) . ?
C2P C3P 1.35(3) . ?
C4P C5P 1.34(4) . ?
C5P C6P 1.46(4) . ?
C7P C8P 1.49(3) . ?
C8P C9P 1.33(3) . ?
C10P C11P 1.37(4) . ?
C11P C12P 1.40(4) . ?
N854 C856 1.36(11) . ?
C856 C857 1.35(2) . ?
O852 C854 1.23(6) . ?
N853 C854 1.37(7) . ?
N853 C852 1.57(7) . ?
N853 C853 1.39(8) . ?
O224 C224 1.30(6) . ?
N224 C224 1.48(5) . ?
N224 C225 1.40(3) . ?
N224 C226 1.53(5) . ?
O1 C202 1.41(15) . ?
O201 C201 1.22(5) . ?
N201 C201 1.42(5) . ?
N201 C202 1.61(6) . ?
N201 C203 1.42(4) . ?
N48 C48 1.50(5) . ?
C48 C49 1.41(4) . ?
O202 N202 1.79(4) . ?
O202 C204 1.15(6) . ?
N202 C204 1.61(6) . ?
N202 C205 1.55(4) . ?
N202 C206 1.46(5) . ?
N107 C109 1.48(5) . ?
C109 C108 1.51(4) . ?
O501 C533 1.20(2) . ?
N501 C531 1.54(5) . ?
N501 C532 1.44(4) . ?
N501 C533 1.37(6) . ?
O100 C100 1.31(4) . ?
N100 C100 1.25(4) . ?
N100 C101 1.40(4) . ?
N100 C102 1.45(4) . ?
O101 C103 1.30(5) . ?
N101 C103 1.28(4) . ?
N101 C104 1.53(5) . ?
N101 C105 1.46(4) . ?
N512 C511 1.62(4) . ?
N512 C512 1.63(4) . ?
N512 C513 1.37(2) . ?
O512 C513 1.24(2) . ?
O102 C106 1.31(5) . ?
N102 C106 1.35(4) . ?
N102 C1Q 1.65(6) . ?
N102 C1R 1.42(4) . ?
C210 O210 1.24(4) . ?
C210 N210 1.32(4) . ?
C211 N210 1.46(4) . ?
C212 N210 1.39(4) . ?
C121 N106 1.36(2) . ?
C121 O106 1.23(2) . ?
N80 C80 1.15(3) . ?
C80 C81 1.47(3) . ?
C866 N860 1.45(2) . ?
O860 C864 1.25(2) . ?
C865 N860 1.45(2) . ?
N860 C864 1.34(2) . ?
N832 C6AA 1.21(7) . ?
C6AA C855 1.30(8) . ?
N32 C521 1.28(6) . ?
C521 C0AA 1.52(5) . ?
C521 N32B 1.29(6) . ?
C542 C543 1.43(3) . ?
C542 N07L 1.14(2) . ?
N84 C84 1.201(19) . ?
C84 C849 1.444(19) . ?
N856 C858 1.21(2) . ?
C858 C859 1.40(2) . ?
N40 C40 1.15(2) . ?
C40 C41 1.48(3) . ?
N46 C46 1.25(5) . ?
C46 C47 1.37(4) . ?
N92 C868 1.21(2) . ?
C868 C869 1.41(2) . ?
N830 C830 1.13(4) . ?
C830 C3AA 1.405(19) . ?
N104 C526 1.238(19) . ?
C526 C527 1.425(19) . ?
N44 C44 1.14(3) . ?
C44 C45 1.41(3) . ?
C520 C520 1.64(15) 2_556 ?
C520 C519 1.21(2) . ?
C520 C519 1.37(9) 2_556 ?
C519 C519 1.99(14) 2_556 ?
C519 N105 1.42(2) . ?
N857 C860 1.22(2) . ?
C860 C861 1.43(2) . ?
N106 C122 1.39(6) . ?
N106 C123 1.42(4) . ?
N861 C870 1.21(2) . ?
C870 C871 1.41(2) . ?
N108 C500 1.238(19) . ?
C500 C501 1.40(2) . ?
C536 C537 1.34(6) . ?
C537 N0D6 1.33(7) . ?
N208 C220 1.373(19) . ?
N208 C221 1.54(4) . ?
N208 C222 1.45(7) . ?
C220 O861 1.222(19) . ?
N51 C4AA 1.19(6) . ?
C4AA C5AA 1.96(7) . ?
N42 C42 1.35(6) . ?
C42 C43 1.40(6) . ?
N82 C82 1.22(5) . ?
C82 C83 1.50(6) . ?
N86 C86 1.53(4) . ?
C86 C87 1.52(6) . ?

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 Cs1 N2 73.0(4) . . ?
N1 Cs1 N3 71.9(4) . . ?
N1 Cs1 N4 49.4(4) . . ?
N1 Cs1 N5 93.0(4) . . ?
N1 Cs1 N6 122.0(4) . . ?
N1 Cs1 N10 49.8(4) . . ?
N1 Cs1 N11 92.6(4) . . ?
N1 Cs1 C1 19.1(4) . . ?
N1 Cs1 C2 58.8(5) . . ?
N1 Cs1 C4 65.3(4) . . ?
N1 Cs1 C10 66.0(5) . . ?
N2 Cs1 N11 120.0(4) . . ?
N2 Cs1 C2 19.3(4) . . ?
N3 Cs1 N2 71.7(4) . . ?
N3 Cs1 N5 119.4(4) . . ?
N3 Cs1 N6 163.7(4) . . ?
N3 Cs1 N11 48.7(4) . . ?
N3 Cs1 C2 56.7(5) . . ?
N3 Cs1 C10 90.0(4) . . ?
N4 Cs1 N2 93.0(4) . . ?
N4 Cs1 N3 121.2(4) . . ?
N4 Cs1 N5 73.5(4) . . ?
N4 Cs1 N6 72.7(4) . . ?
N4 Cs1 N11 121.1(4) . . ?
N4 Cs1 C1 65.9(4) . . ?
N4 Cs1 C2 91.4(4) . . ?
N4 Cs1 C4 18.5(3) . . ?
N4 Cs1 C10 64.7(5) . . ?
N5 Cs1 N2 48.0(4) . . ?
N5 Cs1 N11 163.8(4) . . ?
N5 Cs1 C2 65.2(4) . . ?
N6 Cs1 N2 118.7(4) . . ?
N6 Cs1 N5 71.0(4) . . ?
N6 Cs1 N11 118.1(4) . . ?
N6 Cs1 C2 136.1(4) . . ?
N6 Cs1 C10 88.9(4) . . ?
N10 Cs1 N2 122.7(4) . . ?
N10 Cs1 N3 91.6(4) . . ?
N10 Cs1 N4 49.4(4) . . ?
N10 Cs1 N5 122.9(4) . . ?
N10 Cs1 N6 92.4(4) . . ?
N10 Cs1 N11 71.7(4) . . ?
N10 Cs1 C1 66.4(5) . . ?
N10 Cs1 C2 108.0(5) . . ?
N10 Cs1 C4 65.4(4) . . ?
N10 Cs1 C10 18.2(4) . . ?
N11 Cs1 C2 105.3(5) . . ?
C1 Cs1 N2 58.3(4) . . ?
C1 Cs1 N3 57.6(4) . . ?
C1 Cs1 N5 90.0(4) . . ?
C1 Cs1 N6 138.0(4) . . ?
C1 Cs1 N11 90.3(4) . . ?
C1 Cs1 C2 41.6(5) . . ?
C1 Cs1 C10 80.4(5) . . ?
C4 Cs1 N2 90.1(4) . . ?
C4 Cs1 N3 136.9(4) . . ?
C4 Cs1 N5 59.2(4) . . ?
C4 Cs1 N6 58.6(4) . . ?
C4 Cs1 N11 136.6(4) . . ?
C4 Cs1 C1 79.4(5) . . ?
C4 Cs1 C2 94.6(5) . . ?
C4 Cs1 C10 78.3(5) . . ?
C10 Cs1 N2 138.6(5) . . ?
C10 Cs1 N5 137.5(5) . . ?
C10 Cs1 N11 58.3(5) . . ?
C10 Cs1 C2 121.5(5) . . ?
C1 Fe1 C3 88.8(9) . . ?
C1 Fe1 N3A 91.2(9) . . ?
C1 Fe1 N5A 178.1(9) . . ?
C1 Fe1 N1AA 91.1(8) . . ?
C2 Fe1 C1 88.8(9) . . ?
C2 Fe1 C3 87.8(9) . . ?
C2 Fe1 N3A 92.7(9) . . ?
C2 Fe1 N5A 92.4(9) . . ?
C2 Fe1 N1AA 178.5(10) . . ?
C3 Fe1 N3A 179.4(9) . . ?
C3 Fe1 N5A 92.7(8) . . ?
C3 Fe1 N1AA 90.7(8) . . ?
N3A Fe1 N1AA 88.7(8) . . ?
N5A Fe1 N3A 87.2(8) . . ?
N5A Fe1 N1AA 87.8(8) . . ?
N1 Fe2 Cs1 54.2(5) . . ?
N1 Fe2 N3B 91.2(7) . . ?
N1 Fe2 N5B 175.1(7) . . ?
N4 Fe2 Cs1 56.8(5) . . ?
N4 Fe2 N1 90.7(7) . . ?
N4 Fe2 N3B 89.9(7) . . ?
N4 Fe2 N5B 91.7(6) . . ?
N10 Fe2 Cs1 56.0(5) . . ?
N10 Fe2 N1 91.3(7) . . ?
N10 Fe2 N4 92.0(7) . . ?
N10 Fe2 N3B 176.9(7) . . ?
N10 Fe2 N5B 92.9(7) . . ?
N1B Fe2 Cs1 127.5(5) . . ?
N1B Fe2 N1 91.8(7) . . ?
N1B Fe2 N4 175.7(7) . . ?
N1B Fe2 N10 91.5(7) . . ?
N1B Fe2 N3B 86.5(7) . . ?
N1B Fe2 N5B 85.5(7) . . ?
N3B Fe2 Cs1 127.1(5) . . ?
N3B Fe2 N5B 84.6(7) . . ?
N5B Fe2 Cs1 130.5(5) . . ?
C4 Fe3 N1C 90.6(8) . . ?
C4 Fe3 N3C 177.3(8) . . ?
C4 Fe3 N5C 89.8(7) . . ?
C5 Fe3 C4 89.5(8) . . ?
C5 Fe3 N1C 92.5(8) . . ?
C5 Fe3 N3C 92.7(7) . . ?
C5 Fe3 N5C 178.8(8) . . ?
C6 Fe3 C4 89.2(8) . . ?
C6 Fe3 C5 89.0(8) . . ?
C6 Fe3 N1C 178.5(8) . . ?
C6 Fe3 N3C 92.4(7) . . ?
C6 Fe3 N5C 92.0(7) . . ?
N1C Fe3 N5C 86.6(7) . . ?
N3C Fe3 N1C 87.7(7) . . ?
N3C Fe3 N5C 88.0(6) . . ?
N2 Fe4 Cs1 56.3(5) . . ?
N2 Fe4 N7 92.5(7) . . ?
N2 Fe4 N1D 92.2(7) . . ?
N2 Fe4 N3D 92.9(7) . . ?
N2 Fe4 N5D 174.5(7) . . ?
N5 Fe4 Cs1 56.0(4) . . ?
N5 Fe4 N2 93.3(7) . . ?
N5 Fe4 N7 92.3(7) . . ?
N5 Fe4 N1D 172.9(7) . . ?
N5 Fe4 N3D 92.3(7) . . ?
N5 Fe4 N5D 90.8(7) . . ?
N7 Fe4 Cs1 57.8(5) . . ?
N7 Fe4 N1D 92.0(7) . . ?
N7 Fe4 N3D 172.6(7) . . ?
N7 Fe4 N5D 91.0(7) . . ?
N1D Fe4 Cs1 131.1(5) . . ?
N1D Fe4 N3D 82.9(7) . . ?
N1D Fe4 N5D 83.4(7) . . ?
N3D Fe4 Cs1 129.5(5) . . ?
N3D Fe4 N5D 83.3(7) . . ?
N5D Fe4 Cs1 129.2(5) . . ?
C7 Fe5 C9 89.5(8) . . ?
C7 Fe5 N1E 91.3(7) . . ?
C7 Fe5 N3E 91.7(8) . . ?
C7 Fe5 N5E 178.5(8) . . ?
C8 Fe5 C7 90.4(8) . . ?
C8 Fe5 C9 88.4(8) . . ?
C8 Fe5 N1E 178.3(8) . . ?
C8 Fe5 N3E 91.5(8) . . ?
C8 Fe5 N5E 91.0(8) . . ?
C9 Fe5 N1E 91.7(7) . . ?
C9 Fe5 N3E 178.8(8) . . ?
C9 Fe5 N5E 90.0(8) . . ?
N1E Fe5 N5E 87.3(7) . . ?
N3E Fe5 N1E 88.4(7) . . ?
N3E Fe5 N5E 88.8(7) . . ?
N3 Fe6 Cs1 55.3(5) . . ?
N3 Fe6 N1F 91.8(7) . . ?
N3 Fe6 N3F 92.2(7) . . ?
N3 Fe6 N5F 173.2(7) . . ?
N8 Fe6 Cs1 58.4(5) . . ?
N8 Fe6 N3 92.1(7) . . ?
N8 Fe6 N11 92.5(7) . . ?
N8 Fe6 N1F 90.7(7) . . ?
N8 Fe6 N3F 173.8(7) . . ?
N8 Fe6 N5F 91.9(7) . . ?
N11 Fe6 Cs1 57.1(5) . . ?
N11 Fe6 N3 94.5(7) . . ?
N11 Fe6 N1F 172.9(7) . . ?
N11 Fe6 N3F 91.6(7) . . ?
N11 Fe6 N5F 90.9(7) . . ?
N1F Fe6 Cs1 129.8(5) . . ?
N1F Fe6 N5F 82.6(6) . . ?
N3F Fe6 Cs1 127.8(5) . . ?
N3F Fe6 N1F 84.7(7) . . ?
N3F Fe6 N5F 83.4(7) . . ?
N5F Fe6 Cs1 131.4(5) . . ?
C10 Fe7 N1G 176.3(9) . . ?
C10 Fe7 N3G 91.7(8) . . ?
C10 Fe7 N5G 88.8(8) . . ?
C11 Fe7 C10 90.6(9) . . ?
C11 Fe7 N1G 93.0(9) . . ?
C11 Fe7 N3G 92.0(8) . . ?
C11 Fe7 N5G 179.0(9) . . ?
C12 Fe7 C10 89.7(9) . . ?
C12 Fe7 C11 90.4(9) . . ?
C12 Fe7 N1G 90.8(8) . . ?
C12 Fe7 N3G 177.1(8) . . ?
C12 Fe7 N5G 90.4(8) . . ?
N1G Fe7 N3G 87.6(8) . . ?
N1G Fe7 N5G 87.5(8) . . ?
N3G Fe7 N5G 87.2(7) . . ?
N6 Fe8 Cs1 55.9(4) . . ?
N6 Fe8 N9 92.3(6) . . ?
N6 Fe8 N1H 91.0(6) . . ?
N6 Fe8 N3H 173.4(7) . . ?
N6 Fe8 N5H 91.2(7) . . ?
N9 Fe8 Cs1 58.2(5) . . ?
N9 Fe8 N1H 90.3(6) . . ?
N9 Fe8 N3H 92.7(6) . . ?
N9 Fe8 N5H 173.1(7) . . ?
N12 Fe8 Cs1 57.1(5) . . ?
N12 Fe8 N6 94.5(6) . . ?
N12 Fe8 N9 92.8(6) . . ?
N12 Fe8 N1H 173.5(6) . . ?
N12 Fe8 N3H 89.5(6) . . ?
N12 Fe8 N5H 92.8(7) . . ?
N1H Fe8 Cs1 129.2(4) . . ?
N3H Fe8 Cs1 130.6(5) . . ?
N3H Fe8 N1H 84.6(6) . . ?
N5H Fe8 Cs1 128.5(5) . . ?
N5H Fe8 N1H 83.7(6) . . ?
N5H Fe8 N3H 83.5(7) . . ?
Fe2 N1 Cs1 96.9(6) . . ?
C1 N1 Cs1 88.0(13) . . ?
C1 N1 Fe2 175.1(17) . . ?
Fe4 N2 Cs1 96.0(6) . . ?
C2 N2 Cs1 80.9(13) . . ?
C2 N2 Fe4 176.3(17) . . ?
Fe6 N3 Cs1 96.7(6) . . ?
C3 N3 Cs1 86.6(14) . . ?
C3 N3 Fe6 176.2(17) . . ?
Fe2 N4 Cs1 94.2(6) . . ?
C4 N4 Cs1 83.6(13) . . ?
C4 N4 Fe2 177.8(17) . . ?
Fe4 N5 Cs1 96.4(5) . . ?
C5 N5 Cs1 82.3(13) . . ?
C5 N5 Fe4 178.6(16) . . ?
Fe8 N6 Cs1 96.4(5) . . ?
C6 N6 Cs1 84.0(12) . . ?
C6 N6 Fe8 179.4(17) . . ?
Fe4 N7 Cs1 94.2(5) . . ?
C7 N7 Cs1 84.1(13) . . ?
C7 N7 Fe4 178.2(17) . . ?
Fe6 N8 Cs1 93.9(6) . . ?
C8 N8 Cs1 84.9(13) . . ?
C8 N8 Fe6 178.0(17) . . ?
Fe8 N9 Cs1 94.0(5) . . ?
C9 N9 Cs1 84.7(13) . . ?
C9 N9 Fe8 176.0(16) . . ?
Fe2 N10 Cs1 95.1(6) . . ?
C10 N10 Cs1 88.2(14) . . ?
C10 N10 Fe2 175.9(18) . . ?
Fe6 N11 Cs1 95.2(6) . . ?
C11 N11 Cs1 86.2(14) . . ?
C11 N11 Fe6 178.5(17) . . ?
Fe8 N12 Cs1 95.2(5) . . ?
C12 N12 Cs1 86.5(12) . . ?
C12 N12 Fe8 177.4(16) . . ?
Fe1 C1 Cs1 104.1(8) . . ?
N1 C1 Cs1 72.9(13) . . ?
N1 C1 Fe1 177.0(18) . . ?
Fe1 C2 Cs1 102.5(8) . . ?
N2 C2 Cs1 79.9(13) . . ?
N2 C2 Fe1 176(2) . . ?
Fe1 C3 Cs1 99.7(7) . . ?
N3 C3 Cs1 75.7(14) . . ?
N3 C3 Fe1 174.6(19) . . ?
Fe3 C4 Cs1 102.8(7) . . ?
N4 C4 Cs1 77.9(13) . . ?
N4 C4 Fe3 179.3(19) . . ?
Fe3 C5 Cs1 99.9(7) . . ?
N5 C5 Cs1 79.9(13) . . ?
N5 C5 Fe3 180(2) . . ?
Fe3 C6 Cs1 100.0(7) . . ?
N6 C6 Cs1 77.9(12) . . ?
N6 C6 Fe3 177.8(18) . . ?
Fe5 C7 Cs1 102.0(7) . . ?
N7 C7 Cs1 78.5(13) . . ?
N7 C7 Fe5 178.7(19) . . ?
Fe5 C8 Cs1 101.8(7) . . ?
N8 C8 Cs1 77.1(13) . . ?
N8 C8 Fe5 178(2) . . ?
Fe5 C9 Cs1 101.2(7) . . ?
N9 C9 Cs1 78.0(13) . . ?
N9 C9 Fe5 175.7(18) . . ?
Fe7 C10 Cs1 102.9(8) . . ?
N10 C10 Cs1 73.6(14) . . ?
N10 C10 Fe7 175(2) . . ?
Fe7 C11 Cs1 99.8(8) . . ?
N11 C11 Cs1 76.0(14) . . ?
N11 C11 Fe7 175(2) . . ?
Fe7 C12 Cs1 99.6(7) . . ?
N12 C12 Cs1 75.1(12) . . ?
N12 C12 Fe7 174.7(17) . . ?
C3A N2A B1A 139(3) . . ?
C3A N2A N1AA 100(2) . . ?
N1AA N2A B1A 121(2) . . ?
N4A N3A Fe1 119.8(15) . . ?
C4A N3A Fe1 132.0(17) . . ?
C4A N3A N4A 108(2) . . ?
N3A N4A B1A 118(2) . . ?
C6A N4A N3A 107(2) . . ?
C6A N4A B1A 135(3) . . ?
N6A N5A Fe1 121.0(15) . . ?
C7A N5A Fe1 131.7(18) . . ?
C7A N5A N6A 107(2) . . ?
N5A N6A B1A 116(2) . . ?
C9A N6A N5A 109(2) . . ?
C9A N6A B1A 134(3) . . ?
C2A C1A N1AA 115(3) . . ?
C1A C2A C3A 102(3) . . ?
C2A C3A N2A 114(3) . . ?
N3A C4A C5A 110(3) . . ?
C4A C5A C6A 104(3) . . ?
N4A C6A C5A 110(3) . . ?
N5A C7A C8A 112(3) . . ?
C7A C8A C9A 100(3) . . ?
N6A C9A C8A 111(3) . . ?
N2A B1A N6A 107(2) . . ?
N4A B1A N2A 109(2) . . ?
N4A B1A N6A 111(2) . . ?
N2A N1AA Fe1 114.9(15) . . ?
C1A N1AA Fe1 136.9(18) . . ?
C1A N1AA N2A 108(2) . . ?
N2B N1B Fe2 119.6(13) . . ?
C1B N1B Fe2 136.0(15) . . ?
C1B N1B N2B 104.4(17) . . ?
N1B N2B B1B 121.5(17) . . ?
C3B N2B N1B 111.1(18) . . ?
C3B N2B B1B 127.4(19) . . ?
N4B N3B Fe2 119.9(13) . . ?
C4B N3B Fe2 133.5(16) . . ?
C4B N3B N4B 106.5(18) . . ?
N3B N4B B1B 118.6(18) . . ?
C6B N4B N3B 106.1(18) . . ?
C6B N4B B1B 135(2) . . ?
N6B N5B Fe2 121.1(12) . . ?
C7B N5B Fe2 133.8(15) . . ?
C7B N5B N6B 104.8(17) . . ?
N5B N6B B1B 117.5(16) . . ?
C9B N6B N5B 111.6(18) . . ?
C9B N6B B1B 130.8(19) . . ?
N8B N7B B1B 116.9(18) . . ?
C12B N7B N8B 114.1(19) . . ?
C12B N7B B1B 124(2) . . ?
C11B N8B N7B 99.6(19) . . ?
N1B C1B C2B 111(2) . . ?
C3B C2B C1B 107(2) . . ?
C2B C3B N2B 106(2) . . ?
N3B C4B C5B 113(2) . . ?
C6B C5B C4B 104(3) . . ?
C5B C6B N4B 110(2) . . ?
N5B C7B C8B 110(2) . . ?
C9B C8B C7B 108(3) . . ?
N6B C9B C8B 106(2) . . ?
C11B C10B C12B 107(2) . . ?
C10B C11B N8B 116(2) . . ?
N7B C12B C10B 104(2) . . ?
N4B B1B N2B 108.6(19) . . ?
N4B B1B N6B 107.4(19) . . ?
N4B B1B N7B 113(2) . . ?
N6B B1B N2B 107.6(19) . . ?
N7B B1B N2B 107.2(18) . . ?
N7B B1B N6B 112.5(19) . . ?
N2C N1C Fe3 120.1(13) . . ?
C1C N1C Fe3 134.2(15) . . ?
C1C N1C N2C 105.7(17) . . ?
N1C N2C C3C 110.3(18) . . ?
N1C N2C B1C 117.8(18) . . ?
C3C N2C B1C 132(2) . . ?
N4C N3C Fe3 119.0(12) . . ?
C4C N3C Fe3 132.2(14) . . ?
C4C N3C N4C 108.8(16) . . ?
N3C N4C B1C 118.3(17) . . ?
C6C N4C N3C 106.4(17) . . ?
C6C N4C B1C 135(2) . . ?
N6C N5C Fe3 121.2(12) . . ?
C7C N5C Fe3 133.7(16) . . ?
C7C N5C N6C 105.1(17) . . ?
N5C N6C B1C 115.1(17) . . ?
C9C N6C N5C 109.8(17) . . ?
C9C N6C B1C 135(2) . . ?
N1C C1C C2C 110(2) . . ?
C3C C2C C1C 107(2) . . ?
C2C C3C N2C 106(2) . . ?
N3C C4C C5C 110(2) . . ?
C6C C5C C4C 100(2) . . ?
N4C C6C C5C 115(2) . . ?
N5C C7C C8C 113(2) . . ?
C9C C8C C7C 105(2) . . ?
N6C C9C C8C 107(2) . . ?
N4C B1C N2C 107.7(18) . . ?
N4C B1C N6C 109.3(19) . . ?
N6C B1C N2C 109.6(19) . . ?
N2D N1D Fe4 119.0(14) . . ?
C1D N1D Fe4 132.9(17) . . ?
C1D N1D N2D 108.1(19) . . ?
N1D N2D C3D 105(2) . . ?
N1D N2D B1D 121.8(18) . . ?
C3D N2D B1D 133(2) . . ?
N4D N3D Fe4 123.3(14) . . ?
N4D N3D C4D 109.3(19) . . ?
C4D N3D Fe4 127.1(16) . . ?
N3D N4D C6D 110(2) . . ?
N3D N4D B1D 119.2(19) . . ?
C6D N4D B1D 130(2) . . ?
N6D N5D Fe4 121.6(14) . . ?
C7D N5D Fe4 131.8(16) . . ?
C7D N5D N6D 106.4(18) . . ?
N5D N6D B1D 119.9(18) . . ?
C9D N6D N5D 109(2) . . ?
C9D N6D B1D 131(2) . . ?
N8D N7D B1D 119(2) . . ?
C10D N7D N8D 107(3) . . ?
C10D N7D B1D 132(2) . . ?
C12D N8D N7D 106(3) . . ?
N1D C1D C2D 111(3) . . ?
C3D C2D C1D 104(3) . . ?
C2D C3D N2D 112(3) . . ?
N3D C4D C5D 105(2) . . ?
C6D C5D C4D 111(3) . . ?
C5D C6D N4D 106(3) . . ?
N5D C7D C8D 112(2) . . ?
C9D C8D C7D 101(2) . . ?
N6D C9D C8D 112(2) . . ?
C11D C10D N7D 110(3) . . ?
C12D C11D C10D 109(4) . . ?
C11D C12D N8D 108(4) . . ?
N4D B1D N2D 104.4(18) . . ?
N6D B1D N2D 107.2(19) . . ?
N6D B1D N4D 110.1(19) . . ?
N6D B1D N7D 117(2) . . ?
N7D B1D N2D 106.4(19) . . ?
N7D B1D N4D 111(2) . . ?
N2E N1E Fe5 119.0(12) . . ?
C1E N1E Fe5 134.8(14) . . ?
C1E N1E N2E 106.2(16) . . ?
N1E N2E B1E 117.7(17) . . ?
C3E N2E N1E 107.8(17) . . ?
C3E N2E B1E 135(2) . . ?
N4E N3E Fe5 121.1(13) . . ?
C4E N3E Fe5 136.5(15) . . ?
C4E N3E N4E 102.4(17) . . ?
N3E N4E B1E 115.3(18) . . ?
C6E N4E N3E 107.9(18) . . ?
C6E N4E B1E 137(2) . . ?
N6E N5E Fe5 117.3(13) . . ?
C7E N5E Fe5 134.7(16) . . ?
C7E N5E N6E 108.0(18) . . ?
N5E N6E B1E 119.9(19) . . ?
C9E N6E N5E 106.4(18) . . ?
C9E N6E B1E 134(2) . . ?
N1E C1E C2E 112(2) . . ?
C1E C2E C3E 104(2) . . ?
N2E C3E C2E 110(2) . . ?
N3E C4E C5E 115(2) . . ?
C6E C5E C4E 100(2) . . ?
N4E C6E C5E 115(2) . . ?
N5E C7E C8E 111(2) . . ?
C9E C8E C7E 104(2) . . ?
C8E C9E N6E 111(2) . . ?
N4E B1E N2E 108(2) . . ?
N6E B1E N2E 108(2) . . ?
N6E B1E N4E 110(2) . . ?
N2F N1F Fe6 123.7(13) . . ?
C1F N1F Fe6 131.0(16) . . ?
C1F N1F N2F 105.2(18) . . ?
N1F N2F B1F 114.8(17) . . ?
C3F N2F N1F 108.1(17) . . ?
C3F N2F B1F 137.1(19) . . ?
N4F N3F Fe6 118.2(12) . . ?
C4F N3F Fe6 133.3(14) . . ?
C4F N3F N4F 108.5(16) . . ?
N3F N4F B1F 121.4(17) . . ?
C6F N4F N3F 107.5(17) . . ?
C6F N4F B1F 131.1(19) . . ?
N6F N5F Fe6 120.5(12) . . ?
C7F N5F Fe6 131.1(16) . . ?
C7F N5F N6F 106.8(18) . . ?
N5F N6F B1F 116.3(16) . . ?
C9F N6F N5F 107.0(17) . . ?
C9F N6F B1F 135.4(19) . . ?
N8F N7F B1F 119.0(18) . . ?
C12F N7F N8F 114.3(19) . . ?
C12F N7F B1F 126.3(19) . . ?
N7F N8F C11F 104.6(19) . . ?
N1F C1F C2F 113(2) . . ?
C3F C2F C1F 101(2) . . ?
N2F C3F C2F 112(2) . . ?
N3F C4F C5F 107(2) . . ?
C6F C5F C4F 109(2) . . ?
C5F C6F N4F 108(2) . . ?
N5F C7F C8F 111(2) . . ?
C9F C8F C7F 106(2) . . ?
C8F C9F N6F 109(2) . . ?
C11F C10F C12F 110(2) . . ?
C10F C11F N8F 107(2) . . ?
N7F C12F C10F 104(2) . . ?
N2F B1F N4F 112.9(19) . . ?
N2F B1F N6F 110.1(18) . . ?
N2F B1F N7F 113.5(19) . . ?
N4F B1F N6F 107.7(18) . . ?
N4F B1F N7F 104.6(17) . . ?
N6F B1F N7F 107.8(18) . . ?
N2G N1G Fe7 118.6(15) . . ?
C1G N1G Fe7 135.2(19) . . ?
C1G N1G N2G 106(2) . . ?
N1G N2G B1G 120(2) . . ?
C3G N2G N1G 109(2) . . ?
C3G N2G B1G 132(2) . . ?
N4G N3G Fe7 119.4(15) . . ?
C4G N3G Fe7 133.6(18) . . ?
C4G N3G N4G 107(2) . . ?
N3G N4G B1G 119(2) . . ?
C6G N4G N3G 105(2) . . ?
C6G N4G B1G 135(2) . . ?
N6G N5G Fe7 120.4(15) . . ?
C7G N5G Fe7 131.3(17) . . ?
C7G N5G N6G 108.2(19) . . ?
N5G N6G B1G 119(2) . . ?
C9G N6G N5G 109(2) . . ?
C9G N6G B1G 132(3) . . ?
N1G C1G C2G 110(3) . . ?
C3G C2G C1G 105(3) . . ?
N2G C3G C2G 110(3) . . ?
N3G C4G C5G 110(3) . . ?
C6G C5G C4G 105(3) . . ?
C5G C6G N4G 113(3) . . ?
N5G C7G C8G 108(2) . . ?
C9G C8G C7G 107(3) . . ?
N6G C9G C8G 108(3) . . ?
N2G B1G N4G 105(2) . . ?
N6G B1G N2G 108(2) . . ?
N6G B1G N4G 109(2) . . ?
N2H N1H Fe8 121.6(12) . . ?
C1H N1H Fe8 128.4(14) . . ?
C1H N1H N2H 110.0(16) . . ?
N1H N2H B1H 119.4(16) . . ?
C3H N2H N1H 107.1(16) . . ?
C3H N2H B1H 133.3(18) . . ?
N4H N3H Fe8 119.7(12) . . ?
C4H N3H Fe8 131.1(15) . . ?
C4H N3H N4H 107.5(17) . . ?
N3H N4H B1H 121.2(17) . . ?
C6H N4H N3H 109.4(18) . . ?
C6H N4H B1H 129.0(19) . . ?
N6H N5H Fe8 119.8(13) . . ?
C7H N5H Fe8 133.8(15) . . ?
C7H N5H N6H 106.4(17) . . ?
N5H N6H B1H 121.6(16) . . ?
C9H N6H N5H 108.9(17) . . ?
C9H N6H B1H 129.5(19) . . ?
N8H N7H B1H 116.3(18) . . ?
C12H N7H N8H 108.5(19) . . ?
C12H N7H B1H 131.6(19) . . ?
C10H N8H N7H 103(2) . . ?
N1H C1H C2H 107(2) . . ?
C3H C2H C1H 107(2) . . ?
C2H C3H N2H 109(2) . . ?
N3H C4H C5H 109(2) . . ?
C6H C5H C4H 106(2) . . ?
N4H C6H C5H 107(2) . . ?
N5H C7H C8H 110(2) . . ?
C9H C8H C7H 105(2) . . ?
N6H C9H C8H 110(2) . . ?
N8H C10H C11H 114(3) . . ?
C12H C11H C10H 104(3) . . ?
N7H C12H C11H 110(3) . . ?
N2H B1H N4H 109.0(18) . . ?
N2H B1H N6H 107.0(17) . . ?
N2H B1H N7H 118.4(18) . . ?
N4H B1H N6H 105.2(16) . . ?
N7H B1H N4H 108.4(18) . . ?
N7H B1H N6H 108.0(17) . . ?
N14 Cs2 N16 91.5(3) . . ?
N14 Cs2 N19 49.2(4) . . ?
N14 Cs2 N20 92.6(3) . . ?
N14 Cs2 N21 121.9(3) . . ?
N14 Cs2 N23 119.9(4) . . ?
N14 Cs2 C14 18.7(3) . . ?
N14 Cs2 C16 90.1(4) . . ?
N14 Cs2 C17 64.8(4) . . ?
N14 Cs2 C19 65.1(4) . . ?
N14 Cs2 C21 107.9(4) . . ?
N16 Cs2 N20 162.5(4) . . ?
N16 Cs2 N21 120.2(4) . . ?
N16 Cs2 N23 116.2(4) . . ?
N16 Cs2 C14 89.0(4) . . ?
N16 Cs2 C16 18.5(3) . . ?
N16 Cs2 C17 59.1(4) . . ?
N16 Cs2 C21 136.3(4) . . ?
N17 Cs2 N14 49.5(4) . . ?
N17 Cs2 N16 72.0(4) . . ?
N17 Cs2 N19 49.9(4) . . ?
N17 Cs2 N20 122.8(4) . . ?
N17 Cs2 N21 92.7(3) . . ?
N17 Cs2 N23 168.3(4) . . ?
N17 Cs2 C14 65.8(4) . . ?
N17 Cs2 C16 58.3(4) . . ?
N17 Cs2 C17 17.5(3) . . ?
N17 Cs2 C19 65.8(4) . . ?
N17 Cs2 C21 91.1(4) . . ?
N19 Cs2 N16 121.7(4) . . ?
N19 Cs2 N20 73.1(4) . . ?
N19 Cs2 N21 72.8(4) . . ?
N19 Cs2 N23 120.6(4) . . ?
N19 Cs2 C14 65.3(4) . . ?
N19 Cs2 C16 107.8(4) . . ?
N19 Cs2 C17 64.9(4) . . ?
N19 Cs2 C19 18.4(3) . . ?
N19 Cs2 C21 59.1(4) . . ?
N20 Cs2 C16 177.0(4) . . ?
N20 Cs2 C21 57.8(4) . . ?
N21 Cs2 N20 71.3(4) . . ?
N21 Cs2 N23 90.0(3) . . ?
N21 Cs2 C14 137.4(4) . . ?
N21 Cs2 C16 106.0(4) . . ?
N21 Cs2 C17 89.9(4) . . ?
N21 Cs2 C21 18.1(3) . . ?
N23 Cs2 N20 47.7(4) . . ?
N23 Cs2 C16 131.6(4) . . ?
N23 Cs2 C21 88.0(4) . . ?
C14 Cs2 N20 89.4(4) . . ?
C14 Cs2 N23 104.9(4) . . ?
C14 Cs2 C16 93.6(4) . . ?
C14 Cs2 C17 79.1(4) . . ?
C14 Cs2 C21 121.0(4) . . ?
C17 Cs2 N20 137.5(4) . . ?
C17 Cs2 N23 174.1(4) . . ?
C17 Cs2 C16 43.1(4) . . ?
C17 Cs2 C21 93.7(4) . . ?
C19 Cs2 N16 137.4(4) . . ?
C19 Cs2 N20 59.0(4) . . ?
C19 Cs2 N21 58.7(4) . . ?
C19 Cs2 N23 106.4(4) . . ?
C19 Cs2 C14 78.8(5) . . ?
C19 Cs2 C16 121.2(5) . . ?
C19 Cs2 C17 78.5(5) . . ?
C19 Cs2 C21 42.8(4) . . ?
C21 Cs2 C16 120.0(4) . . ?
C13 Fe9 C14 89.5(8) . . ?
C13 Fe9 N1I 91.1(8) . . ?
C13 Fe9 N3I 94.3(8) . . ?
C13 Fe9 N5I 179.3(8) . . ?
C14 Fe9 N1I 92.2(8) . . ?
C14 Fe9 N3I 176.0(8) . . ?
C14 Fe9 N5I 90.3(7) . . ?
C15 Fe9 C13 88.6(10) . . ?
C15 Fe9 C14 88.8(10) . . ?
C15 Fe9 N1I 179.0(10) . . ?
C15 Fe9 N3I 92.2(9) . . ?
C15 Fe9 N5I 92.1(9) . . ?
N3I Fe9 N1I 86.9(7) . . ?
N3I Fe9 N5I 85.8(7) . . ?
N5I Fe9 N1I 88.2(7) . . ?
N13 Fe10 Cs2 57.4(4) . . ?
N13 Fe10 N1J 92.4(6) . . ?
N13 Fe10 N3J 173.4(7) . . ?
N13 Fe10 N5J 91.8(6) . . ?
N16 Fe10 Cs2 54.9(4) . . ?
N16 Fe10 N13 94.3(6) . . ?
N16 Fe10 N22 91.1(6) . . ?
N16 Fe10 N1J 92.9(6) . . ?
N16 Fe10 N3J 90.5(6) . . ?
N16 Fe10 N5J 173.0(7) . . ?
N22 Fe10 Cs2 58.3(4) . . ?
N22 Fe10 N13 93.4(6) . . ?
N22 Fe10 N1J 172.7(6) . . ?
N22 Fe10 N3J 91.0(6) . . ?
N22 Fe10 N5J 92.0(6) . . ?
N1J Fe10 Cs2 128.8(4) . . ?
N1J Fe10 N3J 82.8(6) . . ?
N3J Fe10 Cs2 129.2(5) . . ?
N5J Fe10 Cs2 131.9(5) . . ?
N5J Fe10 N1J 83.4(6) . . ?
N5J Fe10 N3J 83.1(6) . . ?
C16 Fe11 C17 89.9(8) . . ?
C16 Fe11 N1K 178.0(8) . . ?
C16 Fe11 N3K 93.5(8) . . ?
C16 Fe11 N5K 90.4(7) . . ?
C17 Fe11 N1K 90.4(7) . . ?
C17 Fe11 N3K 176.6(8) . . ?
C17 Fe11 N5K 91.1(7) . . ?
C18 Fe11 C16 90.8(8) . . ?
C18 Fe11 C17 89.5(8) . . ?
C18 Fe11 N1K 91.2(8) . . ?
C18 Fe11 N3K 91.0(8) . . ?
C18 Fe11 N5K 178.7(8) . . ?
N1K Fe11 N5K 87.6(7) . . ?
N3K Fe11 N1K 86.2(7) . . ?
N3K Fe11 N5K 88.3(7) . . ?
N14 Fe12 Cs2 56.2(4) . . ?
N14 Fe12 N17 91.9(6) . . ?
N14 Fe12 N19 92.2(6) . . ?
N14 Fe12 N1L 175.2(6) . . ?
N14 Fe12 N3L 89.7(6) . . ?
N14 Fe12 N5L 92.2(6) . . ?
N17 Fe12 Cs2 56.0(4) . . ?
N17 Fe12 N1L 91.2(6) . . ?
N17 Fe12 N3L 91.6(6) . . ?
N17 Fe12 N5L 174.7(6) . . ?
N19 Fe12 Cs2 57.2(4) . . ?
N19 Fe12 N17 93.2(6) . . ?
N19 Fe12 N1L 91.3(6) . . ?
N19 Fe12 N3L 174.8(7) . . ?
N19 Fe12 N5L 90.0(6) . . ?
N1L Fe12 Cs2 128.5(4) . . ?
N1L Fe12 N5L 84.6(6) . . ?
N3L Fe12 Cs2 127.7(5) . . ?
N3L Fe12 N1L 86.5(7) . . ?
N3L Fe12 N5L 85.1(7) . . ?
N5L Fe12 Cs2 129.2(5) . . ?
C19 Fe13 N1M 89.6(8) . . ?
C19 Fe13 N3M 177.3(8) . . ?
C19 Fe13 N5M 89.8(7) . . ?
C20 Fe13 C19 91.0(8) . . ?
C20 Fe13 N1M 178.8(8) . . ?
C20 Fe13 N3M 91.3(8) . . ?
C20 Fe13 N5M 91.6(7) . . ?
C21 Fe13 C19 88.6(8) . . ?
C21 Fe13 C20 90.5(8) . . ?
C21 Fe13 N1M 90.7(7) . . ?
C21 Fe13 N3M 92.8(7) . . ?
C21 Fe13 N5M 177.4(7) . . ?
N1M Fe13 N5M 87.3(6) . . ?
N3M Fe13 N1M 88.1(7) . . ?
N3M Fe13 N5M 88.7(6) . . ?
N15 Fe14 Cs2 57.3(5) . . ?
N15 Fe14 N20 93.3(7) . . ?
N15 Fe14 N23 93.3(7) . . ?
N15 Fe14 N1N 173.8(7) . . ?
N15 Fe14 N3N 92.2(7) . . ?
N15 Fe14 N5N 92.4(7) . . ?
N20 Fe14 Cs2 56.8(4) . . ?
N20 Fe14 N1N 90.7(6) . . ?
N20 Fe14 N3N 91.8(7) . . ?
N20 Fe14 N5N 172.2(7) . . ?
N23 Fe14 Cs2 56.6(5) . . ?
N23 Fe14 N20 92.5(7) . . ?
N23 Fe14 N1N 91.3(6) . . ?
N23 Fe14 N3N 172.9(7) . . ?
N23 Fe14 N5N 92.6(7) . . ?
N1N Fe14 Cs2 128.9(5) . . ?
N3N Fe14 Cs2 130.5(5) . . ?
N3N Fe14 N1N 83.0(7) . . ?
N5N Fe14 Cs2 131.0(5) . . ?
N5N Fe14 N1N 83.2(7) . . ?
N5N Fe14 N3N 82.6(7) . . ?
C22 Fe15 C23 91.9(9) . . ?
C22 Fe15 C24 90.3(9) . . ?
C22 Fe15 N1O 89.8(8) . . ?
C22 Fe15 N3O 90.6(8) . . ?
C22 Fe15 N5O 176.7(8) . . ?
C23 Fe15 N1O 178.3(7) . . ?
C23 Fe15 N3O 91.2(8) . . ?
C23 Fe15 N5O 90.5(7) . . ?
C24 Fe15 C23 89.3(8) . . ?
C24 Fe15 N1O 90.9(7) . . ?
C24 Fe15 N3O 179.0(8) . . ?
C24 Fe15 N5O 91.9(7) . . ?
N3O Fe15 N1O 88.6(7) . . ?
N3O Fe15 N5O 87.2(7) . . ?
N5O Fe15 N1O 87.8(7) . . ?
N18 Fe16 Cs2 57.5(5) . . ?
N18 Fe16 N24 92.2(6) . . ?
N18 Fe16 N1P 93.3(7) . . ?
N18 Fe16 N5P 174.0(7) . . ?
N21 Fe16 Cs2 56.2(4) . . ?
N21 Fe16 N18 94.4(6) . . ?
N21 Fe16 N24 92.7(6) . . ?
N21 Fe16 N1P 90.4(6) . . ?
N21 Fe16 N3P 171.1(7) . . ?
N21 Fe16 N5P 90.7(6) . . ?
N24 Fe16 Cs2 57.2(4) . . ?
N24 Fe16 N1P 173.5(6) . . ?
N24 Fe16 N5P 90.7(6) . . ?
N1P Fe16 Cs2 129.0(5) . . ?
N1P Fe16 N5P 83.5(6) . . ?
N3P Fe16 Cs2 132.7(5) . . ?
N3P Fe16 N18 92.3(7) . . ?
N3P Fe16 N24 92.8(7) . . ?
N3P Fe16 N1P 83.4(7) . . ?
N3P Fe16 N5P 82.3(7) . . ?
N5P Fe16 Cs2 128.3(5) . . ?
Fe10 N13 Cs2 95.2(5) . . ?
C13 N13 Cs2 84.9(13) . . ?
C13 N13 Fe10 179.7(19) . . ?
Fe12 N14 Cs2 94.9(5) . . ?
C14 N14 Cs2 87.6(12) . . ?
C14 N14 Fe12 177.3(15) . . ?
Fe14 N15 Cs2 95.5(6) . . ?
C15 N15 Cs2 81.4(15) . . ?
C15 N15 Fe14 175.4(19) . . ?
Fe10 N16 Cs2 98.0(5) . . ?
C16 N16 Cs2 83.5(12) . . ?
C16 N16 Fe10 178.5(16) . . ?
Fe12 N17 Cs2 95.0(5) . . ?
C17 N17 Cs2 89.6(13) . . ?
C17 N17 Fe12 175.2(16) . . ?
Fe16 N18 Cs2 94.4(6) . . ?
C18 N18 Cs2 84.5(13) . . ?
C18 N18 Fe16 178.0(17) . . ?
Fe12 N19 Cs2 93.9(6) . . ?
C19 N19 Cs2 84.6(13) . . ?
C19 N19 Fe12 178.5(17) . . ?
Fe14 N20 Cs2 95.2(5) . . ?
C20 N20 Cs2 84.7(13) . . ?
C20 N20 Fe14 179.1(17) . . ?
Fe16 N21 Cs2 96.0(5) . . ?
C21 N21 Cs2 82.2(12) . . ?
C21 N21 Fe16 178.1(15) . . ?
Fe10 N22 Cs2 94.2(5) . . ?
C22 N22 Cs2 84.4(13) . . ?
C22 N22 Fe10 177.5(18) . . ?
Fe14 N23 Cs2 95.6(6) . . ?
C23 N23 Cs2 86.9(14) . . ?
C23 N23 Fe14 177.2(17) . . ?
Fe16 N24 Cs2 94.5(5) . . ?
C24 N24 Cs2 83.9(13) . . ?
C24 N24 Fe16 178.2(16) . . ?
Fe9 C13 Cs2 99.7(7) . . ?
N13 C13 Cs2 77.3(13) . . ?
N13 C13 Fe9 176.8(18) . . ?
Fe9 C14 Cs2 103.6(7) . . ?
N14 C14 Cs2 73.6(11) . . ?
N14 C14 Fe9 177.1(17) . . ?
Fe9 C15 Cs2 102.3(10) . . ?
N15 C15 Cs2 79.6(15) . . ?
N15 C15 Fe9 176(2) . . ?
Fe11 C16 Cs2 102.0(7) . . ?
N16 C16 Cs2 78.1(12) . . ?
N16 C16 Fe11 178.1(17) . . ?
Fe11 C17 Cs2 100.7(7) . . ?
N17 C17 Cs2 72.9(13) . . ?
N17 C17 Fe11 173.0(18) . . ?
Fe11 C18 Cs2 99.0(7) . . ?
N18 C18 Cs2 77.3(13) . . ?
N18 C18 Fe11 176.2(18) . . ?
Fe13 C19 Cs2 101.7(8) . . ?
N19 C19 Cs2 77.0(13) . . ?
N19 C19 Fe13 179(2) . . ?
Fe13 C20 Cs2 98.3(7) . . ?
N20 C20 Cs2 77.8(13) . . ?
N20 C20 Fe13 176.0(18) . . ?
Fe13 C21 Cs2 100.7(7) . . ?
N21 C21 Cs2 79.7(12) . . ?
N21 C21 Fe13 179.6(19) . . ?
Fe15 C22 Cs2 99.8(8) . . ?
N22 C22 Cs2 77.9(13) . . ?
N22 C22 Fe15 177(2) . . ?
Fe15 C23 Cs2 99.9(7) . . ?
N23 C23 Cs2 75.9(13) . . ?
N23 C23 Fe15 174.8(18) . . ?
Fe15 C24 Cs2 101.8(7) . . ?
N24 C24 Cs2 78.6(13) . . ?
N24 C24 Fe15 178.0(19) . . ?
N2I N1I Fe9 115.5(14) . . ?
C1I N1I Fe9 132.6(17) . . ?
C1I N1I N2I 112(2) . . ?
N1I N2I C3I 100(2) . . ?
N1I N2I B1I 120(2) . . ?
C3I N2I B1I 140(2) . . ?
N4I N3I Fe9 121.0(14) . . ?
N4I N3I C4I 109.3(18) . . ?
C4I N3I Fe9 129.6(15) . . ?
N3I N4I B1I 117(2) . . ?
C6I N4I N3I 111(2) . . ?
C6I N4I B1I 132(2) . . ?
N6I N5I Fe9 121.5(14) . . ?
C7I N5I Fe9 132.0(16) . . ?
C7I N5I N6I 106.3(18) . . ?
N5I N6I C9I 108(2) . . ?
N5I N6I B1I 114(2) . . ?
C9I N6I B1I 138(2) . . ?
C2I C1I N1I 111(3) . . ?
C1I C2I C3I 105(3) . . ?
C2I C3I N2I 112(3) . . ?
N3I C4I C5I 107(2) . . ?
C4I C5I C6I 106(3) . . ?
N4I C6I C5I 106(3) . . ?
N5I C7I C8I 108(2) . . ?
C9I C8I C7I 111(3) . . ?
C8I C9I N6I 107(3) . . ?
N2I B1I N4I 110(2) . . ?
N2I B1I N6I 111(2) . . ?
N4I B1I N6I 110(2) . . ?
N2J N1J Fe10 119.5(12) . . ?
C1J N1J Fe10 131.5(14) . . ?
C1J N1J N2J 109.0(16) . . ?
N1J N2J B1J 120.4(16) . . ?
C3J N2J N1J 108.3(16) . . ?
C3J N2J B1J 131.2(17) . . ?
N4J N3J Fe10 121.9(12) . . ?
C4J N3J Fe10 128.9(15) . . ?
C4J N3J N4J 108.2(17) . . ?
N3J N4J B1J 115.9(15) . . ?
C6J N4J N3J 107.0(17) . . ?
C6J N4J B1J 136.9(18) . . ?
N6J N5J Fe10 121.6(13) . . ?
C7J N5J Fe10 131.6(15) . . ?
C7J N5J N6J 106.3(17) . . ?
N5J N6J C9J 106.8(17) . . ?
N5J N6J B1J 117.8(16) . . ?
C9J N6J B1J 135.1(18) . . ?
N8J N7J B1J 118.8(18) . . ?
C12J N7J N8J 114.8(19) . . ?
C12J N7J B1J 125.4(18) . . ?
N7J N8J C10J 102(2) . . ?
N1J C1J C2J 109(2) . . ?
C1J C2J C3J 105(2) . . ?
N2J C3J C2J 108(2) . . ?
N3J C4J C5J 108(2) . . ?
C4J C5J C6J 107(2) . . ?
N4J C6J C5J 110(2) . . ?
N5J C7J C8J 110(2) . . ?
C9J C8J C7J 105(3) . . ?
C8J C9J N6J 112(2) . . ?
C11J C10J N8J 110(2) . . ?
C10J C11J C12J 110(2) . . ?
N7J C12J C11J 104(2) . . ?
N2J B1J N7J 103.9(15) . . ?
N4J B1J N2J 109.9(16) . . ?
N4J B1J N6J 110.6(17) . . ?
N4J B1J N7J 112.1(16) . . ?
N6J B1J N2J 109.1(16) . . ?
N6J B1J N7J 111.1(17) . . ?
N2K N1K Fe11 119.9(13) . . ?
C1K N1K Fe11 131.6(15) . . ?
C1K N1K N2K 107.9(17) . . ?
N1K N2K B1K 118.0(18) . . ?
C3K N2K N1K 109.3(19) . . ?
C3K N2K B1K 133(2) . . ?
N4K N3K Fe11 119.0(14) . . ?
C4K N3K Fe11 135.1(17) . . ?
C4K N3K N4K 105.7(19) . . ?
N3K N4K B1K 119.1(19) . . ?
C6K N4K N3K 107.8(19) . . ?
C6K N4K B1K 133(2) . . ?
N6K N5K Fe11 118.8(13) . . ?
C7K N5K Fe11 133.7(15) . . ?
C7K N5K N6K 107.5(17) . . ?
N5K N6K B1K 118.3(19) . . ?
C9K N6K N5K 107(2) . . ?
C9K N6K B1K 135(2) . . ?
N1K C1K C2K 107(2) . . ?
C3K C2K C1K 105(2) . . ?
N2K C3K C2K 111(2) . . ?
N3K C4K C5K 110(3) . . ?
C6K C5K C4K 106(3) . . ?
C5K C6K N4K 110(3) . . ?
N5K C7K C8K 108(2) . . ?
C9K C8K C7K 106(2) . . ?
N6K C9K C8K 111(3) . . ?
N4K B1K N2K 107(2) . . ?
N6K B1K N2K 107.5(19) . . ?
N6K B1K N4K 110(2) . . ?
N2L N1L Fe12 120.5(12) . . ?
C1L N1L Fe12 132.4(15) . . ?
C1L N1L N2L 106.4(17) . . ?
N1L N2L B1L 118.6(17) . . ?
C3L N2L N1L 108.5(18) . . ?
C3L N2L B1L 132.6(19) . . ?
N4L N3L Fe12 117.8(12) . . ?
C4L N3L Fe12 137.6(15) . . ?
C4L N3L N4L 104.4(17) . . ?
N3L N4L B1L 121.5(17) . . ?
C6L N4L N3L 109.4(17) . . ?
C6L N4L B1L 128.9(18) . . ?
N6L N5L Fe12 120.4(13) . . ?
C7L N5L Fe12 133.5(15) . . ?
C7L N5L N6L 106.1(17) . . ?
N5L N6L B1L 119.6(17) . . ?
C9L N6L N5L 105.7(17) . . ?
C9L N6L B1L 134.7(19) . . ?
N8L N7L B1L 115.8(18) . . ?
C12L N7L N8L 115.0(19) . . ?
C12L N7L B1L 125.8(19) . . ?
C10L N8L N7L 100.5(19) . . ?
N1L C1L C2L 111(2) . . ?
C1L C2L C3L 107(3) . . ?
N2L C3L C2L 107(2) . . ?
N3L C4L C5L 113(2) . . ?
C4L C5L C6L 104(2) . . ?
N4L C6L C5L 108(2) . . ?
N5L C7L C8L 114(2) . . ?
C9L C8L C7L 102(2) . . ?
C8L C9L N6L 112(2) . . ?
C11L C10L N8L 113(2) . . ?
C10L C11L C12L 109(3) . . ?
N7L C12L C11L 102(2) . . ?
N2L B1L N4L 106.6(17) . . ?
N6L B1L N2L 106.8(18) . . ?
N6L B1L N4L 109.7(18) . . ?
N6L B1L N7L 116.1(19) . . ?
N7L B1L N2L 112.5(19) . . ?
N7L B1L N4L 104.7(18) . . ?
N2M N1M Fe13 119.3(12) . . ?
C1M N1M Fe13 134.3(14) . . ?
C1M N1M N2M 106.4(16) . . ?
N1M N2M B1M 117.3(18) . . ?
C3M N2M N1M 107.4(18) . . ?
C3M N2M B1M 135(2) . . ?
N4M N3M Fe13 119.6(13) . . ?
C4M N3M Fe13 134.4(14) . . ?
C4M N3M N4M 106.0(17) . . ?
N3M N4M C6M 112.0(17) . . ?
N3M N4M B1M 117.7(18) . . ?
C6M N4M B1M 130(2) . . ?
N6M N5M Fe13 119.5(12) . . ?
C7M N5M Fe13 135.9(14) . . ?
C7M N5M N6M 104.6(16) . . ?
N5M N6M C9M 107.6(17) . . ?
N5M N6M B1M 118.5(17) . . ?
C9M N6M B1M 134(2) . . ?
N1M C1M C2M 110.7(19) . . ?
C3M C2M C1M 106(2) . . ?
C2M C3M N2M 110(2) . . ?
N3M C4M C5M 109.0(19) . . ?
C6M C5M C4M 107(2) . . ?
C5M C6M N4M 106(2) . . ?
N5M C7M C8M 114(2) . . ?
C9M C8M C7M 101(2) . . ?
C8M C9M N6M 112(2) . . ?
N2M B1M N4M 108(2) . . ?
N2M B1M N6M 110(2) . . ?
N6M B1M N4M 107.3(19) . . ?
N2N N1N Fe14 118.8(13) . . ?
C1N N1N Fe14 128.5(15) . . ?
C1N N1N N2N 112.4(18) . . ?
N1N N2N C3N 103.7(19) . . ?
N1N N2N B1N 119.9(18) . . ?
C3N N2N B1N 136(2) . . ?
N4N N3N Fe14 121.8(13) . . ?
C4N N3N Fe14 129.3(15) . . ?
C4N N3N N4N 108.7(18) . . ?
N3N N4N C6N 107(2) . . ?
N3N N4N B1N 117.6(18) . . ?
C6N N4N B1N 135(2) . . ?
N6N N5N Fe14 121.8(14) . . ?
N6N N5N C7N 106.8(19) . . ?
C7N N5N Fe14 131.4(16) . . ?
N5N N6N C9N 110(2) . . ?
N5N N6N B1N 118.5(19) . . ?
C9N N6N B1N 132(2) . . ?
N8N N7N B1N 127(3) . . ?
C12N N7N N8N 106(3) . . ?
C12N N7N B1N 125(3) . . ?
N7N N8N C10N 109(3) . . ?
N1N C1N C2N 107(2) . . ?
C3N C2N C1N 106(2) . . ?
C2N C3N N2N 112(2) . . ?
N3N C4N C5N 107(2) . . ?
C6N C5N C4N 107(3) . . ?
C5N C6N N4N 110(3) . . ?
N5N C7N C8N 109(2) . . ?
C9N C8N C7N 103(3) . . ?
N6N C9N C8N 111(3) . . ?
C11N C10N N8N 107(4) . . ?
C10N C11N C12N 108(4) . . ?
N7N C12N C11N 109(3) . . ?
N2N B1N N4N 110(2) . . ?
N2N B1N N6N 109.5(19) . . ?
N2N B1N N7N 111(2) . . ?
N4N B1N N6N 109.0(19) . . ?
N4N B1N N7N 110(2) . . ?
N7N B1N N6N 106.8(19) . . ?
N2O N1O Fe15 118.3(13) . . ?
C1O N1O Fe15 134.4(15) . . ?
C1O N1O N2O 107.3(17) . . ?
N1O N2O B1O 117.3(17) . . ?
C3O N2O N1O 108.4(18) . . ?
C3O N2O B1O 134(2) . . ?
N4O N3O Fe15 118.5(13) . . ?
C4O N3O Fe15 134.8(15) . . ?
C4O N3O N4O 106.7(17) . . ?
N3O N4O B1O 118.1(18) . . ?
C6O N4O N3O 106.6(18) . . ?
C6O N4O B1O 135(2) . . ?
N6O N5O Fe15 118.9(13) . . ?
C7O N5O Fe15 132.7(14) . . ?
C7O N5O N6O 108.4(17) . . ?
N5O N6O C9O 109.5(17) . . ?
N5O N6O B1O 119.2(17) . . ?
C9O N6O B1O 131.3(19) . . ?
N1O C1O C2O 109(2) . . ?
C3O C2O C1O 105(2) . . ?
C2O C3O N2O 110(2) . . ?
N3O C4O C5O 112(2) . . ?
C6O C5O C4O 102(2) . . ?
C5O C6O N4O 113(2) . . ?
N5O C7O C8O 108(2) . . ?
C9O C8O C7O 107(2) . . ?
C8O C9O N6O 107(2) . . ?
N2O B1O N6O 107.6(18) . . ?
N4O B1O N2O 110.8(19) . . ?
N4O B1O N6O 108.4(18) . . ?
N2P N1P Fe16 124.0(12) . . ?
N2P N1P C1P 104.7(16) . . ?
C1P N1P Fe16 129.6(14) . . ?
N1P N2P B1P 115.0(16) . . ?
C3P N2P N1P 110.5(17) . . ?
C3P N2P B1P 134.1(19) . . ?
N4P N3P Fe16 120.5(13) . . ?
N4P N3P C4P 107.2(18) . . ?
C4P N3P Fe16 132.3(16) . . ?
N3P N4P B1P 121.2(17) . . ?
C6P N4P N3P 110(2) . . ?
C6P N4P B1P 128(2) . . ?
N6P N5P Fe16 121.1(12) . . ?
C7P N5P Fe16 127.5(15) . . ?
C7P N5P N6P 110.8(17) . . ?
N5P N6P C9P 107.1(18) . . ?
N5P N6P B1P 118.4(16) . . ?
C9P N6P B1P 134.1(19) . . ?
N8P N7P C12P 112(2) . . ?
N8P N7P B1P 121.9(19) . . ?
C12P N7P B1P 125(2) . . ?
C10P N8P N7P 107(2) . . ?
N1P C1P C2P 109(2) . . ?
C3P C2P C1P 106(2) . . ?
N2P C3P C2P 109(2) . . ?
C5P C4P N3P 110(3) . . ?
C4P C5P C6P 106(3) . . ?
N4P C6P C5P 107(3) . . ?
N5P C7P C8P 106(2) . . ?
C9P C8P C7P 107(3) . . ?
C8P C9P N6P 109(2) . . ?
N8P C10P C11P 110(3) . . ?
C10P C11P C12P 106(3) . . ?
N7P C12P C11P 105(3) . . ?
N2P B1P N7P 110.6(17) . . ?
N4P B1P N2P 107.7(17) . . ?
N4P B1P N7P 107.8(17) . . ?
N6P B1P N2P 109.2(17) . . ?
N6P B1P N4P 109.3(17) . . ?
N6P B1P N7P 112.1(17) . . ?
C857 C856 N854 155(10) . . ?
C854 N853 C852 120(5) . . ?
C854 N853 C853 119(6) . . ?
C853 N853 C852 121(6) . . ?
O852 C854 N853 125(6) . . ?
C224 N224 C226 117(4) . . ?
C225 N224 C224 110(3) . . ?
C225 N224 C226 129(3) . . ?
O224 C224 N224 109(5) . . ?
C201 N201 C202 112(4) . . ?
C201 N201 C203 117(3) . . ?
C203 N201 C202 127(3) . . ?
O201 C201 N201 124(5) . . ?
O1 C202 N201 104(8) . . ?
C49 C48 N48 156(3) . . ?
C204 O202 N202 62(4) . . ?
C204 N202 O202 39(2) . . ?
C205 N202 O202 147(3) . . ?
C205 N202 C204 108(3) . . ?
C206 N202 O202 98(3) . . ?
C206 N202 C204 137(4) . . ?
C206 N202 C205 115(3) . . ?
O202 C204 N202 79(4) . . ?
N107 C109 C108 161(4) . . ?
C532 N501 C531 123(4) . . ?
C533 N501 C531 123(4) . . ?
C533 N501 C532 113(4) . . ?
O501 C533 N501 114(7) . . ?
C100 N100 C101 123(3) . . ?
C100 N100 C102 116(3) . . ?
C101 N100 C102 121(3) . . ?
N100 C100 O100 130(4) . . ?
C103 N101 C104 120(4) . . ?
C103 N101 C105 115(4) . . ?
C105 N101 C104 124(3) . . ?
N101 C103 O101 112(4) . . ?
C511 N512 C512 117(4) . . ?
C513 N512 C511 109(3) . . ?
C513 N512 C512 134(4) . . ?
O512 C513 N512 122(6) . . ?
C106 N102 C1Q 110(4) . . ?
C106 N102 C1R 112(3) . . ?
C1R N102 C1Q 131(3) . . ?
O102 C106 N102 124(4) . . ?
O210 C210 N210 118(4) . . ?
C210 N210 C211 115(3) . . ?
C210 N210 C212 134(3) . . ?
C212 N210 C211 111(3) . . ?
O106 C121 N106 129(7) . . ?
N80 C80 C81 179(3) . . ?
C866 N860 C865 119(3) . . ?
C864 N860 C866 132(4) . . ?
C864 N860 C865 106(3) . . ?
N832 C6AA C855 159(8) . . ?
N32 C521 C0AA 134(6) . . ?
N32B C521 C0AA 142(7) . . ?
N07L C542 C543 177(2) . . ?
N84 C84 C849 157(6) . . ?
N856 C858 C859 147(10) . . ?
N40 C40 C41 176(3) . . ?
N46 C46 C47 160(5) . . ?
N92 C868 C869 157(10) . . ?
N830 C830 C3AA 159(5) . . ?
N104 C526 C527 150(5) . . ?
N44 C44 C45 178(3) . . ?
C519 C520 C520 46(4) 2_556 2_556 ?
C519 C520 C520 55(6) . 2_556 ?
C519 C520 C519 101(8) . 2_556 ?
C520 C519 C520 79(8) . 2_556 ?
C520 C519 C519 37(4) 2_556 2_556 ?
C520 C519 C519 42(5) . 2_556 ?
C520 C519 N105 173(10) . . ?
C520 C519 N105 108(8) 2_556 . ?
N105 C519 C519 144(9) . 2_556 ?
N857 C860 C861 154(6) . . ?
C121 N106 C122 115(5) . . ?
C121 N106 C123 116(4) . . ?
C122 N106 C123 126(4) . . ?
N861 C870 C871 161(10) . . ?
N108 C500 C501 157(6) . . ?
N0D6 C537 C536 148(6) . . ?
C220 N208 C221 114(3) . . ?
C220 N208 C222 116(4) . . ?
C222 N208 C221 129(3) . . ?
O861 C220 N208 110(4) . . ?
N51 C4AA C5AA 128(5) . . ?
N42 C42 C43 157(6) . . ?
N82 C82 C83 174(5) . . ?
C87 C86 N86 114(3) . . ?
O860 C864 N860 124(6) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.186 0.314 0.000 2263 378 ' '
2 0.033 0.179 0.482 43 3 ' '
3 -0.033 0.821 0.518 43 3 ' '
4 0.113 0.579 0.469 20 -1 ' '
5 0.230 0.758 0.582 46 3 ' '
6 0.192 0.902 0.609 7 2 ' '
7 0.225 0.734 0.484 7 0 ' '
8 0.234 0.909 0.562 9 0 ' '
9 0.306 0.593 0.428 54 4 ' '
10 0.268 0.730 0.457 7 0 ' '
11 0.694 0.407 0.572 54 4 ' '
12 0.769 0.242 0.417 46 3 ' '
13 0.738 0.270 0.539 10 0 ' '
14 0.767 0.091 0.437 9 0 ' '
15 0.783 0.264 0.512 5 0 ' '
16 0.809 0.098 0.390 7 2 ' '
17 0.887 0.421 0.531 20 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, ACN'
####################################################################### 
# 
# 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_jg127b_0m_prelim_sq_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25v035
_database_code_depnum_ccdc_archive 'CCDC 2020986'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC04279J 2020
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H88 B8 Cs Fe8 N68, 17 [C3 H7 N O], 18.5 [C2 H3 N]'
_chemical_formula_sum            'C184 H262.50 B8 Cs Fe8 N103.50 O17'
_chemical_formula_weight         4862.65
_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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.9028(8)
_cell_length_b                   25.6517(10)
_cell_length_c                   37.4088(16)
_cell_angle_alpha                103.765(2)
_cell_angle_beta                 103.906(2)
_cell_angle_gamma                90.208(2)
_cell_volume                     20677.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.463
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0968 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.6931. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             10120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90692
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        44.491
_diffrn_reflns_theta_max         44.491
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20664
_reflns_number_total             32321
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3259
_refine_ls_number_reflns         32321
_refine_ls_number_restraints     4830
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      0.953
_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)+(0.1007P)²+409.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2832
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C16) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C11F) \\sim Ueq, Uanis(N3I) \\sim Ueq,
Uanis(C3J) \\sim Ueq, Uanis(C3O) \\sim Ueq, Uanis(B1A) \\sim Ueq, Uanis(C12J)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 B1A(H1AA), B1C(H1CA), B1E(H1EA), B1G(H1GA), B1I(H1IA), B1K(H1KA), B1M(H1MA),
 B1O(H1OA)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C1C(H1C),
 C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C9C(H9C),
  C1D(H1D), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D), C7D(H7D),
 C8D(H8D), C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D), C1E(H1E), C2E(H2E),
 C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C7E(H7E), C8E(H8E), C9E(H9E), C1F(H1F),
  C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F), C6F(H6F), C7F(H7F), C8F(H8F),
 C9F(H9F), C10F(H10F), C11F(H11F), C12F(H12F), C1G(H1G), C2G(H2G), C3G(H3G),
 C4G(H4G), C5G(H5G), C6G(H6G), C7G(H7G), C8G(H8G), C9G(H9G), C1H(H1H), C2H(H2H),
  C3H(H3H), C4H(H4H), C5H(H5H), C6H(H6H), C7H(H7H), C8H(H8H), C9H(H9H),
 C10H(H10H), C11H(H11H), C12H(H12H), C1I(H1I), C2I(H2I), C3I(H3I), C4I(H4I),
 C5I(H5I), C6I(H6I), C7I(H7I), C8I(H8I), C9I(H9I), C1J(H1J), C2J(H2J), C3J(H3J),
  C4J(H4J), C5J(H5J), C6J(H6J), C7J(H7J), C8J(H8J), C9J(H9J), C10J(H10J),
 C11J(H11J), C12J(H12J), C1K(H1K), C2K(H2K), C3K(H3K), C4K(H4K), C5K(H5K),
 C6K(H6K), C7K(H7K), C8K(H8K), C9K(H9K), C1L(H1L), C2L(H2L), C3L(H3L), C4L(H4L),
  C5L(H5L), C6L(H6L), C7L(H7L), C8L(H8L), C9L(H9L), C10L(H10L), C11L(H11L),
 C12L(H12L), C1M(H1M), C2M(H2M), C3M(H3M), C4M(H4M), C5M(H5M), C6M(H6M),
 C7M(H7M), C8M(H8M), C9M(H9M), C1N(H1N), C2N(H2N), C3N(H3N), C4N(H4N), C5N(H5N),
  C6N(H6N), C7N(H7N), C8N(H8N), C9N(H9N), C10N(H10N), C11N(H11N), C12N(H12N),
 C1O(H1O), C2O(H2O), C3O(H3O), C4O(H4O), C5O(H5O), C6O(H6O), C7O(H7O), C8O(H8O),
  C9O(H9O), C1P(H1P), C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P),
 C7P(H7P), C8P(H8P), C9P(H9P), C10P(H10P), C11P(H11P), C12P(H12P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.23831(5) 0.41424(4) 0.73663(4) 0.0509(4) Uani 1 1 d . U . . .
Fe1 Fe 0.19351(12) 0.51921(10) 0.83766(9) 0.0463(8) Uani 1 1 d . U . . .
Fe2 Fe 0.25586(11) 0.57410(10) 0.72946(8) 0.0368(8) Uani 1 1 d . U . . .
Fe3 Fe 0.42716(11) 0.44771(9) 0.73548(8) 0.0334(7) Uani 1 1 d . U . . .
Fe4 Fe 0.35900(11) 0.38754(10) 0.83984(8) 0.0396(8) Uani 1 1 d . U . . .
Fe5 Fe 0.21494(11) 0.24036(9) 0.74269(8) 0.0333(7) Uani 1 1 d . U . . .
Fe6 Fe 0.05400(11) 0.37503(10) 0.73653(8) 0.0380(8) Uani 1 1 d . U . . .
Fe7 Fe 0.11254(11) 0.43071(10) 0.62844(8) 0.0414(8) Uani 1 1 d . U . . .
Fe8 Fe 0.28094(11) 0.30405(9) 0.63941(8) 0.0322(7) Uani 1 1 d . U . . .
N1 N 0.2339(7) 0.5514(6) 0.7726(5) 0.051(4) Uani 1 1 d . U . . .
N2 N 0.2928(6) 0.4408(6) 0.8391(4) 0.039(4) Uani 1 1 d . U . . .
N3 N 0.1105(7) 0.4330(6) 0.7777(4) 0.043(4) Uani 1 1 d . U . . .
N4 N 0.3262(6) 0.5242(5) 0.7318(4) 0.037(4) Uani 1 1 d . U . . .
N5 N 0.3873(6) 0.4124(5) 0.7984(4) 0.039(4) Uani 1 1 d . U . . .
N6 N 0.3414(6) 0.3607(5) 0.6780(4) 0.038(3) Uani 1 1 d . U . . .
N7 N 0.3004(7) 0.3264(6) 0.8009(5) 0.047(4) Uani 1 1 d . U . . .
N8 N 0.1155(7) 0.3196(6) 0.7390(4) 0.049(4) Uani 1 1 d . U . . .
N9 N 0.2550(5) 0.2761(5) 0.6808(4) 0.033(3) Uani 1 1 d . U . . .
N10 N 0.1988(7) 0.5156(6) 0.6892(5) 0.047(4) Uani 1 1 d . U . . .
N11 N 0.0759(6) 0.3958(5) 0.6928(4) 0.043(4) Uani 1 1 d . U . . .
N12 N 0.2131(6) 0.3544(5) 0.6347(4) 0.038(4) Uani 1 1 d . U . . .
C1 C 0.2152(8) 0.5409(7) 0.7985(6) 0.046(5) Uani 1 1 d . U . . .
C2 C 0.2509(9) 0.4716(7) 0.8381(6) 0.046(5) Uani 1 1 d . U . . .
C3 C 0.1400(8) 0.4648(7) 0.8015(6) 0.038(5) Uani 1 1 d . U . . .
C4 C 0.3637(8) 0.4958(7) 0.7333(5) 0.033(4) Uani 1 1 d . U . . .
C5 C 0.4026(7) 0.4263(7) 0.7738(5) 0.033(4) Uani 1 1 d . U . . .
C6 C 0.3755(7) 0.3943(7) 0.7007(5) 0.026(4) Uani 1 1 d . U . . .
C7 C 0.2678(8) 0.2929(7) 0.7790(6) 0.037(5) Uani 1 1 d . U . . .
C8 C 0.1558(7) 0.2872(6) 0.7394(5) 0.033(4) Uani 1 1 d . U . . .
C9 C 0.2394(7) 0.2631(6) 0.7040(5) 0.030(4) Uani 1 1 d . U . . .
C10 C 0.1655(9) 0.4849(8) 0.6649(6) 0.043(5) Uani 1 1 d . U . . .
C11 C 0.0868(8) 0.4086(7) 0.6666(6) 0.046(5) Uani 1 1 d . U . . .
C12 C 0.1728(8) 0.3837(7) 0.6301(4) 0.032(4) Uani 1 1 d . U . . .
N2A N 0.1238(8) 0.6039(6) 0.8722(5) 0.066(5) Uani 1 1 d . U . . .
N3A N 0.2518(8) 0.5780(6) 0.8772(5) 0.061(4) Uani 1 1 d . U . . .
N4A N 0.2305(9) 0.6104(7) 0.9054(5) 0.076(5) Uani 1 1 d . U . . .
N5A N 0.1688(7) 0.5009(6) 0.8808(5) 0.059(4) Uani 1 1 d . U . . .
N6A N 0.1573(8) 0.5409(7) 0.9105(6) 0.074(5) Uani 1 1 d . U . . .
C1A C 0.0864(9) 0.5863(8) 0.8105(7) 0.062(6) Uani 1 1 d . U . . .
H1A H 0.083230 0.570467 0.784320 0.075 Uiso 1 1 calc R . . . .
C2A C 0.0507(9) 0.6209(10) 0.8202(8) 0.079(7) Uani 1 1 d . U . . .
H2A H 0.017293 0.634551 0.805501 0.095 Uiso 1 1 calc R . . . .
C3A C 0.0765(12) 0.6335(10) 0.8609(9) 0.104(9) Uani 1 1 d . U . . .
H3A H 0.061708 0.660127 0.878316 0.125 Uiso 1 1 calc R . . . .
C4A C 0.3078(9) 0.5958(8) 0.8807(6) 0.057(5) Uani 1 1 d . U . . .
H4A H 0.331803 0.579419 0.864178 0.068 Uiso 1 1 calc R . . . .
C5A C 0.3267(15) 0.6376(13) 0.9086(9) 0.128(11) Uani 1 1 d . U . . .
H5A H 0.364258 0.657894 0.915754 0.154 Uiso 1 1 calc R . . . .
C6A C 0.2779(14) 0.6455(10) 0.9258(8) 0.113(10) Uani 1 1 d . U . . .
H6A H 0.278151 0.671848 0.948496 0.136 Uiso 1 1 calc R . . . .
C7A C 0.1617(9) 0.4538(9) 0.8902(7) 0.070(6) Uani 1 1 d . U . . .
H7A H 0.163416 0.420934 0.872366 0.084 Uiso 1 1 calc R . . . .
C8A C 0.1524(12) 0.4526(16) 0.9242(8) 0.131(10) Uani 1 1 d . U . . .
H8A H 0.150376 0.424448 0.936472 0.157 Uiso 1 1 calc R . . . .
C9A C 0.1458(17) 0.5173(17) 0.9364(10) 0.166(15) Uani 1 1 d . U . . .
H9A H 0.135215 0.535744 0.958989 0.200 Uiso 1 1 calc R . . . .
B1A B 0.1645(12) 0.5983(11) 0.9085(9) 0.076(7) Uani 1 1 d . U . . .
H1AA H 0.155163 0.623800 0.930901 0.091 Uiso 1 1 calc R . . . .
N1AA N 0.1281(7) 0.5721(6) 0.8368(5) 0.054(4) Uani 1 1 d . U . . .
N1B N 0.1898(6) 0.6290(5) 0.7274(4) 0.047(4) Uani 1 1 d . U . . .
N2B N 0.2059(6) 0.6806(5) 0.7255(4) 0.047(4) Uani 1 1 d . U . . .
N3B N 0.3129(6) 0.6374(5) 0.7686(5) 0.043(4) Uani 1 1 d . U . . .
N4B N 0.3146(6) 0.6885(6) 0.7634(5) 0.050(4) Uani 1 1 d . U . . .
N5B N 0.2822(6) 0.6071(5) 0.6880(4) 0.040(4) Uani 1 1 d . U . . .
N6B N 0.2883(6) 0.6622(6) 0.6926(5) 0.046(4) Uani 1 1 d . U . . .
N7B N 0.2703(6) 0.7561(6) 0.7252(5) 0.050(4) Uani 1 1 d . U . . .
N8B N 0.2691(8) 0.7949(6) 0.7586(6) 0.073(5) Uani 1 1 d . U . . .
C1B C 0.1323(8) 0.6284(8) 0.7271(6) 0.054(5) Uani 1 1 d . U . . .
H1B H 0.109471 0.597233 0.726660 0.064 Uiso 1 1 calc R . . . .
C2B C 0.1086(9) 0.6777(8) 0.7273(7) 0.072(7) Uani 1 1 d . U . . .
H2B H 0.069111 0.687422 0.728860 0.087 Uiso 1 1 calc R . . . .
C3B C 0.1564(9) 0.7104(8) 0.7248(7) 0.070(7) Uani 1 1 d . U . . .
H3B H 0.154573 0.746708 0.723010 0.084 Uiso 1 1 calc R . . . .
C4B C 0.3556(9) 0.6382(9) 0.8007(6) 0.063(6) Uani 1 1 d . U . . .
H4B H 0.363771 0.608646 0.811992 0.076 Uiso 1 1 calc R . . . .
C5B C 0.3862(10) 0.6896(10) 0.8149(7) 0.082(7) Uani 1 1 d . U . . .
H5B H 0.418747 0.701054 0.836839 0.099 Uiso 1 1 calc R . . . .
C6B C 0.3586(10) 0.7202(9) 0.7900(8) 0.079(7) Uani 1 1 d . U . . .
H6B H 0.369135 0.756678 0.791555 0.094 Uiso 1 1 calc R . . . .
C7B C 0.3011(9) 0.5857(8) 0.6572(6) 0.061(6) Uani 1 1 d . U . . .
H7B H 0.300095 0.548048 0.646608 0.073 Uiso 1 1 calc R . . . .
C8B C 0.3221(11) 0.6233(10) 0.6426(7) 0.084(7) Uani 1 1 d . U . . .
H8B H 0.339291 0.617052 0.621333 0.100 Uiso 1 1 calc R . . . .
C9B C 0.3134(10) 0.6731(9) 0.6650(7) 0.072(6) Uani 1 1 d . U . . .
H9B H 0.322785 0.707539 0.661776 0.086 Uiso 1 1 calc R . . . .
C10B C 0.2347(9) 0.8268(9) 0.7067(9) 0.078(7) Uani 1 1 d . U . . .
H10B H 0.219308 0.850787 0.691391 0.094 Uiso 1 1 calc R . . . .
C11B C 0.2478(9) 0.8359(9) 0.7461(8) 0.071(7) Uani 1 1 d . U . . .
H11B H 0.241795 0.868939 0.762380 0.085 Uiso 1 1 calc R . . . .
C12B C 0.2491(9) 0.7761(8) 0.6958(7) 0.064(6) Uani 1 1 d . U . . .
H12B H 0.244558 0.756965 0.670154 0.077 Uiso 1 1 calc R . . . .
B1B B 0.2689(10) 0.7002(9) 0.7261(8) 0.053(5) Uani 1 1 d . U . . .
N1C N 0.4847(6) 0.5066(6) 0.7735(4) 0.040(4) Uani 1 1 d . U . . .
N2C N 0.5403(6) 0.5151(6) 0.7694(4) 0.047(4) Uani 1 1 d . U . . .
N3C N 0.4966(5) 0.4000(5) 0.7378(4) 0.029(3) Uani 1 1 d . U . . .
N4C N 0.5524(6) 0.4210(5) 0.7369(4) 0.044(4) Uani 1 1 d . U . . .
N5C N 0.4539(6) 0.4738(5) 0.6955(4) 0.035(3) Uani 1 1 d . U . . .
N6C N 0.5138(6) 0.4854(6) 0.6983(4) 0.046(4) Uani 1 1 d . U . . .
C1C C 0.4819(10) 0.5406(7) 0.8046(6) 0.055(5) Uani 1 1 d . U . . .
H1C H 0.448209 0.543057 0.815383 0.065 Uiso 1 1 calc R . . . .
C2C C 0.5331(10) 0.5721(8) 0.8195(7) 0.070(6) Uani 1 1 d . U . . .
H2C H 0.540932 0.600302 0.842051 0.084 Uiso 1 1 calc R . . . .
C3C C 0.5725(10) 0.5567(8) 0.7969(6) 0.059(6) Uani 1 1 d . U . . .
H3C H 0.612027 0.571391 0.799773 0.071 Uiso 1 1 calc R . . . .
C4C C 0.5026(8) 0.3497(7) 0.7399(6) 0.051(6) Uani 1 1 d . U . . .
H4C H 0.470939 0.327170 0.741755 0.061 Uiso 1 1 calc R . . . .
C5C C 0.5605(9) 0.3327(8) 0.7391(6) 0.062(6) Uani 1 1 d . U . . .
H5C H 0.575679 0.298297 0.739095 0.074 Uiso 1 1 calc R . . . .
C6C C 0.5912(8) 0.3822(8) 0.7383(6) 0.067(6) Uani 1 1 d . U . . .
H6C H 0.632618 0.386325 0.738689 0.080 Uiso 1 1 calc R . . . .
C7C C 0.4258(9) 0.4824(7) 0.6634(6) 0.051(5) Uani 1 1 d . U . . .
H7C H 0.383412 0.476344 0.653465 0.061 Uiso 1 1 calc R . . . .
C8C C 0.4643(9) 0.5018(8) 0.6445(6) 0.064(6) Uani 1 1 d . U . . .
H8C H 0.453525 0.511500 0.620904 0.077 Uiso 1 1 calc R . . . .
C9C C 0.5198(8) 0.5034(7) 0.6674(6) 0.051(5) Uani 1 1 d . U . . .
H9C H 0.556407 0.514842 0.663112 0.062 Uiso 1 1 calc R . . . .
B1C B 0.5582(10) 0.4790(8) 0.7347(7) 0.045(5) Uani 1 1 d . U . . .
H1CA H 0.600374 0.489000 0.734678 0.054 Uiso 1 1 calc R . . . .
N1D N 0.3390(7) 0.3621(6) 0.8863(4) 0.051(4) Uani 1 1 d . U . . .
N2D N 0.3873(7) 0.3560(6) 0.9163(5) 0.054(4) Uani 1 1 d . U . . .
N3D N 0.4231(7) 0.4430(6) 0.8831(5) 0.051(4) Uani 1 1 d . U . . .
N4D N 0.4601(7) 0.4290(6) 0.9130(5) 0.054(4) Uani 1 1 d . U . . .
N5D N 0.4300(7) 0.3337(6) 0.8460(4) 0.044(4) Uani 1 1 d . U . . .
N6D N 0.4670(7) 0.3325(6) 0.8805(4) 0.049(4) Uani 1 1 d . U . . .
N7D N 0.4942(7) 0.3613(7) 0.9525(4) 0.057(4) Uani 1 1 d . U . . .
N8D N 0.5163(14) 0.3145(11) 0.9583(8) 0.155(11) Uani 1 1 d . U . . .
C1D C 0.2898(9) 0.3476(8) 0.8942(6) 0.062(6) Uani 1 1 d . U . . .
H1D H 0.250081 0.346433 0.878788 0.074 Uiso 1 1 calc R . . . .
C2D C 0.3052(12) 0.3341(12) 0.9291(7) 0.100(9) Uani 1 1 d . U . . .
H2D H 0.277941 0.324197 0.942248 0.120 Uiso 1 1 calc R . . . .
C3D C 0.3638(12) 0.3376(11) 0.9403(8) 0.099(9) Uani 1 1 d . U . . .
H3D H 0.386360 0.328324 0.962467 0.118 Uiso 1 1 calc R . . . .
C4D C 0.4371(9) 0.4934(8) 0.8859(6) 0.061(6) Uani 1 1 d . U . . .
H4D H 0.416277 0.515226 0.870433 0.073 Uiso 1 1 calc R . . . .
C5D C 0.4902(12) 0.5100(10) 0.9170(8) 0.098(8) Uani 1 1 d . U . . .
H5D H 0.513035 0.543529 0.924709 0.117 Uiso 1 1 calc R . . . .
C6D C 0.5001(10) 0.4685(9) 0.9322(7) 0.077(7) Uani 1 1 d . U . . .
H6D H 0.531481 0.467434 0.953859 0.093 Uiso 1 1 calc R . . . .
C7D C 0.4543(9) 0.3006(7) 0.8194(6) 0.054(5) Uani 1 1 d . U . . .
H7D H 0.439528 0.294396 0.792646 0.065 Uiso 1 1 calc R . . . .
C8D C 0.5031(10) 0.2779(10) 0.8375(7) 0.079(7) Uani 1 1 d . U . . .
H8D H 0.527546 0.252569 0.826084 0.095 Uiso 1 1 calc R . . . .
C9D C 0.5093(9) 0.2989(9) 0.8750(7) 0.070(6) Uani 1 1 d . U . . .
H9D H 0.539880 0.290736 0.894701 0.084 Uiso 1 1 calc R . . . .
C10D C 0.5041(11) 0.3882(12) 0.9877(7) 0.097(8) Uani 1 1 d . U . . .
H10D H 0.489712 0.422688 0.995372 0.116 Uiso 1 1 calc R . . . .
C11D C 0.5352(13) 0.3636(13) 1.0109(8) 0.114(10) Uani 1 1 d . U . . .
H11D H 0.550144 0.378736 1.037396 0.136 Uiso 1 1 calc R . . . .
C12D C 0.5438(16) 0.3147(15) 0.9934(10) 0.138(13) Uani 1 1 d . U . . .
H12D H 0.564217 0.287123 1.003347 0.165 Uiso 1 1 calc R . . . .
B1D B 0.4575(10) 0.3687(9) 0.9181(6) 0.050(5) Uani 1 1 d . U . . .
N1E N 0.2779(6) 0.1875(5) 0.7447(4) 0.034(4) Uani 1 1 d . U . . .
N2E N 0.2628(6) 0.1353(6) 0.7469(4) 0.046(4) Uani 1 1 d . U . . .
N3E N 0.1901(6) 0.2169(6) 0.7837(4) 0.040(4) Uani 1 1 d . U . . .
N4E N 0.1832(6) 0.1605(5) 0.7822(5) 0.047(4) Uani 1 1 d . U . . .
N5E N 0.1586(6) 0.1817(6) 0.7039(5) 0.044(4) Uani 1 1 d . U . . .
N6E N 0.1588(7) 0.1307(6) 0.7114(5) 0.047(4) Uani 1 1 d . U . . .
C1E C 0.3366(8) 0.1887(7) 0.7460(5) 0.049(5) Uani 1 1 d . U . . .
H1E H 0.359972 0.219858 0.746808 0.059 Uiso 1 1 calc R . . . .
C2E C 0.3587(8) 0.1397(7) 0.7460(7) 0.067(7) Uani 1 1 d . U . . .
H2E H 0.397947 0.129234 0.744429 0.080 Uiso 1 1 calc R . . . .
C3E C 0.3125(9) 0.1092(8) 0.7487(7) 0.069(7) Uani 1 1 d . U . . .
H3E H 0.315515 0.073440 0.751541 0.083 Uiso 1 1 calc R . . . .
C4E C 0.1762(8) 0.2400(8) 0.8159(6) 0.048(5) Uani 1 1 d . U . . .
H4E H 0.175873 0.277895 0.824665 0.057 Uiso 1 1 calc R . . . .
C5E C 0.1617(10) 0.2036(9) 0.8364(7) 0.073(6) Uani 1 1 d . U . . .
H5E H 0.151959 0.210179 0.860303 0.087 Uiso 1 1 calc R . . . .
C6E C 0.1661(8) 0.1558(9) 0.8110(7) 0.060(6) Uani 1 1 d . U . . .
H6E H 0.156997 0.121777 0.814960 0.071 Uiso 1 1 calc R . . . .
C7E C 0.1193(9) 0.1775(8) 0.6713(6) 0.053(5) Uani 1 1 d . U . . .
H7E H 0.110199 0.206616 0.659725 0.064 Uiso 1 1 calc R . . . .
C8E C 0.0926(9) 0.1265(8) 0.6557(7) 0.075(7) Uani 1 1 d . U . . .
H8E H 0.064489 0.113365 0.631842 0.090 Uiso 1 1 calc R . . . .
C9E C 0.1169(9) 0.0983(8) 0.6833(7) 0.061(6) Uani 1 1 d . U . . .
H9E H 0.105555 0.062212 0.682173 0.074 Uiso 1 1 calc R . . . .
B1E B 0.1989(10) 0.1207(9) 0.7460(8) 0.053(5) Uani 1 1 d . U . . .
H1EA H 0.193900 0.082320 0.746853 0.064 Uiso 1 1 calc R . . . .
N1F N 0.0198(6) 0.3501(6) 0.7785(4) 0.044(4) Uani 1 1 d . U . . .
N2F N -0.0404(6) 0.3399(5) 0.7760(4) 0.038(4) Uani 1 1 d . U . . .
N3F N -0.0194(6) 0.4253(5) 0.7335(4) 0.044(4) Uani 1 1 d . U . . .
N4F N -0.0735(6) 0.4057(5) 0.7349(4) 0.047(4) Uani 1 1 d . U . . .
N5F N -0.0133(6) 0.3148(5) 0.6977(4) 0.037(4) Uani 1 1 d . U . . .
N6F N -0.0699(6) 0.3084(5) 0.7045(4) 0.039(4) Uani 1 1 d . U . . .
N7F N -0.1535(7) 0.3408(6) 0.7387(6) 0.053(4) Uani 1 1 d . U . . .
N8F N -0.1717(7) 0.3553(6) 0.7705(6) 0.063(5) Uani 1 1 d . U . . .
C1F C 0.0465(9) 0.3389(7) 0.8103(6) 0.053(5) Uani 1 1 d . U . . .
H1F H 0.089044 0.343028 0.820035 0.063 Uiso 1 1 calc R . . . .
C2F C 0.0086(10) 0.3206(10) 0.8289(7) 0.081(7) Uani 1 1 d . U . . .
H2F H 0.018076 0.308721 0.851659 0.097 Uiso 1 1 calc R . . . .
C3F C -0.0469(9) 0.3244(7) 0.8054(6) 0.053(5) Uani 1 1 d . U . . .
H3F H -0.084600 0.316693 0.810147 0.063 Uiso 1 1 calc R . . . .
C4F C -0.0240(8) 0.4769(7) 0.7304(5) 0.044(5) Uani 1 1 d . U . . .
H4F H 0.007459 0.501129 0.730395 0.053 Uiso 1 1 calc R . . . .
C5F C -0.0873(9) 0.4873(9) 0.7273(6) 0.065(7) Uani 1 1 d . U . . .
H5F H -0.106292 0.518642 0.722385 0.078 Uiso 1 1 calc R . . . .
C6F C -0.1128(8) 0.4449(8) 0.7325(6) 0.057(6) Uani 1 1 d . U . . .
H6F H -0.153314 0.442034 0.734308 0.068 Uiso 1 1 calc R . . . .
C7F C -0.0099(9) 0.2737(8) 0.6712(6) 0.059(6) Uani 1 1 d . U . . .
H7F H 0.023962 0.268249 0.660583 0.071 Uiso 1 1 calc R . . . .
C8F C -0.0591(9) 0.2384(8) 0.6598(6) 0.059(6) Uani 1 1 d . U . . .
H8F H -0.066128 0.205871 0.640365 0.071 Uiso 1 1 calc R . . . .
C9F C -0.0966(10) 0.2602(8) 0.6825(6) 0.064(6) Uani 1 1 d . U . . .
H9F H -0.134031 0.244492 0.682761 0.077 Uiso 1 1 calc R . . . .
C10F C -0.2479(9) 0.3366(7) 0.7220(7) 0.060(5) Uani 1 1 d . U . . .
H10F H -0.288202 0.332468 0.706883 0.072 Uiso 1 1 calc R . . . .
C11F C -0.2324(9) 0.3524(7) 0.7596(6) 0.052(5) Uani 1 1 d . U . . .
H11F H -0.259025 0.360086 0.775860 0.062 Uiso 1 1 calc R . . . .
C12F C -0.1980(8) 0.3271(7) 0.7079(6) 0.042(5) Uani 1 1 d . U . . .
H12F H -0.196039 0.314006 0.682229 0.050 Uiso 1 1 calc R . . . .
B1F B -0.0833(10) 0.3487(9) 0.7404(7) 0.047(5) Uani 1 1 d . U . . .
N1G N 0.0569(7) 0.3771(6) 0.5875(4) 0.054(4) Uani 1 1 d . U . . .
N2G N 0.0233(8) 0.3905(7) 0.5551(5) 0.075(5) Uani 1 1 d . U . . .
N3G N 0.0454(7) 0.4809(6) 0.6237(5) 0.055(4) Uani 1 1 d . U . . .
N4G N 0.0122(7) 0.4833(7) 0.5875(5) 0.064(5) Uani 1 1 d . U . . .
N5G N 0.1377(7) 0.4563(6) 0.5867(4) 0.046(4) Uani 1 1 d . U . . .
N6G N 0.0973(7) 0.4648(7) 0.5569(5) 0.066(5) Uani 1 1 d . U . . .
C1G C 0.0407(11) 0.3234(9) 0.5806(7) 0.085(7) Uani 1 1 d . U . . .
H1G H 0.055337 0.301994 0.598028 0.102 Uiso 1 1 calc R . . . .
C2G C 0.0009(12) 0.3039(10) 0.5456(8) 0.101(9) Uani 1 1 d . U . . .
H2G H -0.015931 0.268094 0.534716 0.122 Uiso 1 1 calc R . . . .
C3G C -0.0095(11) 0.3489(10) 0.5295(8) 0.105(9) Uani 1 1 d . U . . .
H3G H -0.034632 0.349350 0.505329 0.126 Uiso 1 1 calc R . . . .
C4G C 0.0222(9) 0.5153(8) 0.6493(7) 0.063(6) Uani 1 1 d . U . . .
H4G H 0.035491 0.520372 0.676086 0.076 Uiso 1 1 calc R . . . .
C5G C -0.0223(11) 0.5414(10) 0.6318(8) 0.092(8) Uani 1 1 d . U . . .
H5G H -0.046666 0.566903 0.643183 0.111 Uiso 1 1 calc R . . . .
C6G C -0.0247(11) 0.5229(11) 0.5940(8) 0.103(9) Uani 1 1 d . U . . .
H6G H -0.049664 0.536599 0.574586 0.124 Uiso 1 1 calc R . . . .
C7G C 0.1929(9) 0.4716(7) 0.5836(5) 0.048(5) Uani 1 1 d . U . . .
H7G H 0.229990 0.471274 0.601642 0.058 Uiso 1 1 calc R . . . .
C8G C 0.1870(12) 0.4872(9) 0.5513(7) 0.084(7) Uani 1 1 d . U . . .
H8G H 0.218987 0.496946 0.541625 0.101 Uiso 1 1 calc R . . . .
C9G C 0.1248(13) 0.4865(11) 0.5341(8) 0.104(9) Uani 1 1 d . U . . .
H9G H 0.106246 0.498237 0.512047 0.125 Uiso 1 1 calc R . . . .
B1G B 0.0283(11) 0.4528(10) 0.5524(8) 0.067(6) Uani 1 1 d . U . . .
H1GA H 0.002095 0.459445 0.528536 0.080 Uiso 1 1 calc R . . . .
N1H N 0.3505(6) 0.2458(5) 0.6385(4) 0.035(3) Uani 1 1 d . U . . .
N2H N 0.3589(6) 0.2161(5) 0.6037(4) 0.040(4) Uani 1 1 d . U . . .
N3H N 0.2270(6) 0.2422(5) 0.5960(4) 0.041(4) Uani 1 1 d . U . . .
N4H N 0.2511(7) 0.2095(6) 0.5688(5) 0.051(4) Uani 1 1 d . U . . .
N5H N 0.3086(6) 0.3223(6) 0.5944(4) 0.042(4) Uani 1 1 d . U . . .
N6H N 0.3234(6) 0.2819(6) 0.5670(4) 0.043(4) Uani 1 1 d . U . . .
N7H N 0.3284(6) 0.1862(5) 0.5312(4) 0.040(4) Uani 1 1 d . U . . .
N8H N 0.3906(8) 0.1758(8) 0.5307(6) 0.085(6) Uani 1 1 d . U . . .
C1H C 0.3908(8) 0.2348(7) 0.6668(5) 0.043(5) Uani 1 1 d . U . . .
H1H H 0.395144 0.251163 0.692973 0.052 Uiso 1 1 calc R . . . .
C2H C 0.4264(9) 0.1949(8) 0.6522(6) 0.055(5) Uani 1 1 d . U . . .
H2H H 0.458443 0.179203 0.666446 0.066 Uiso 1 1 calc R . . . .
C3H C 0.4066(8) 0.1832(8) 0.6142(6) 0.051(5) Uani 1 1 d . U . . .
H3H H 0.422136 0.156917 0.596968 0.061 Uiso 1 1 calc R . . . .
C4H C 0.1734(9) 0.2209(8) 0.5917(5) 0.054(5) Uani 1 1 d . U . . .
H4H H 0.146389 0.235708 0.606561 0.065 Uiso 1 1 calc R . . . .
C5H C 0.1604(9) 0.1737(8) 0.5628(6) 0.062(6) Uani 1 1 d . U . . .
H5H H 0.124041 0.151527 0.554106 0.075 Uiso 1 1 calc R . . . .
C6H C 0.2119(10) 0.1661(9) 0.5495(6) 0.073(6) Uani 1 1 d . U . . .
H6H H 0.218726 0.136375 0.530607 0.088 Uiso 1 1 calc R . . . .
C7H C 0.3233(9) 0.3687(8) 0.5864(5) 0.051(5) Uani 1 1 d . U . . .
H7H H 0.322385 0.403575 0.602126 0.062 Uiso 1 1 calc R . . . .
C8H C 0.3399(10) 0.3582(9) 0.5517(6) 0.071(6) Uani 1 1 d . U . . .
H8H H 0.348691 0.383366 0.538422 0.085 Uiso 1 1 calc R . . . .
C9H C 0.3405(8) 0.3021(8) 0.5412(5) 0.051(5) Uani 1 1 d . U . . .
H9H H 0.351399 0.281823 0.519267 0.062 Uiso 1 1 calc R . . . .
C10H C 0.3873(12) 0.1570(11) 0.4938(7) 0.098(9) Uani 1 1 d . U . . .
H10H H 0.420980 0.144979 0.484177 0.118 Uiso 1 1 calc R . . . .
C11H C 0.3296(11) 0.1568(9) 0.4710(7) 0.082(7) Uani 1 1 d . U . . .
H11H H 0.316394 0.144586 0.444128 0.098 Uiso 1 1 calc R . . . .
C12H C 0.2964(10) 0.1781(8) 0.4962(6) 0.060(6) Uani 1 1 d . U . . .
H12H H 0.255379 0.186122 0.489130 0.073 Uiso 1 1 calc R . . . .
B1H B 0.3181(9) 0.2224(8) 0.5683(5) 0.036(5) Uani 1 1 d . U . . .
Cs2 Cs 0.25833(5) 0.09689(5) 0.26029(4) 0.0537(4) Uani 1 1 d . U . . .
Fe9 Fe 0.30131(12) 0.13281(10) 0.15745(8) 0.0409(8) Uani 1 1 d . U . . .
Fe10 Fe 0.44225(11) 0.05709(9) 0.25566(8) 0.0355(7) Uani 1 1 d . U . . .
Fe11 Fe 0.38920(11) 0.18699(10) 0.36561(8) 0.0361(7) Uani 1 1 d . U . . .
Fe12 Fe 0.24265(11) 0.26185(9) 0.26762(8) 0.0345(7) Uani 1 1 d . U . . .
Fe13 Fe 0.06983(11) 0.13201(9) 0.26190(8) 0.0337(7) Uani 1 1 d . U . . .
Fe14 Fe 0.13663(12) -0.00046(10) 0.15741(8) 0.0404(8) Uani 1 1 d . U . . .
Fe15 Fe 0.28196(11) -0.07977(9) 0.25341(8) 0.0358(7) Uani 1 1 d . U . . .
Fe16 Fe 0.21713(11) 0.05554(10) 0.35833(8) 0.0345(7) Uani 1 1 d . U . . .
N13 N 0.3871(6) 0.0864(5) 0.2154(4) 0.036(4) Uani 1 1 d . U . . .
N14 N 0.2668(6) 0.2099(5) 0.2236(4) 0.034(4) Uani 1 1 d . U . . .
N15 N 0.2024(7) 0.0536(6) 0.1569(4) 0.043(4) Uani 1 1 d . U . . .
N16 N 0.4207(5) 0.1077(5) 0.2993(4) 0.033(3) Uani 1 1 d . U . . .
N17 N 0.3010(6) 0.2320(5) 0.3079(4) 0.035(4) Uani 1 1 d . U . . .
N18 N 0.2866(6) 0.1097(5) 0.3629(4) 0.042(4) Uani 1 1 d . U . . .
N19 N 0.1720(7) 0.2116(5) 0.2657(4) 0.041(4) Uani 1 1 d . U . . .
N20 N 0.1071(6) 0.0518(6) 0.1984(4) 0.038(4) Uani 1 1 d . U . . .
N21 N 0.1574(6) 0.0860(5) 0.3204(4) 0.028(3) Uani 1 1 d . U . . .
N22 N 0.3805(6) 0.0001(5) 0.2541(4) 0.038(4) Uani 1 1 d . U . . .
N23 N 0.1947(6) -0.0338(5) 0.1953(4) 0.035(4) Uani 1 1 d . U . . .
N24 N 0.2442(6) -0.0004(5) 0.3166(4) 0.033(4) Uani 1 1 d . U . . .
C13 C 0.3559(8) 0.1045(6) 0.1919(5) 0.031(4) Uani 1 1 d . U . . .
C14 C 0.2782(7) 0.1816(7) 0.1975(5) 0.029(4) Uani 1 1 d . U . . .
C15 C 0.2437(10) 0.0860(8) 0.1580(6) 0.061(6) Uani 1 1 d . U . . .
C16 C 0.4091(7) 0.1385(6) 0.3254(5) 0.023(4) Uani 1 1 d . U . . .
C17 C 0.3328(8) 0.2178(6) 0.3296(5) 0.032(4) Uani 1 1 d . U . . .
C18 C 0.3272(8) 0.1406(7) 0.3652(5) 0.035(4) Uani 1 1 d . U . . .
C19 C 0.1331(8) 0.1806(7) 0.2649(5) 0.037(4) Uani 1 1 d . U . . .
C20 C 0.0901(7) 0.0817(7) 0.2203(5) 0.028(4) Uani 1 1 d . U . . .
C21 C 0.1246(7) 0.1026(6) 0.2981(5) 0.027(4) Uani 1 1 d . U . . .
C22 C 0.3422(8) -0.0306(7) 0.2543(5) 0.042(5) Uani 1 1 d . U . . .
C23 C 0.2247(7) -0.0514(6) 0.2172(5) 0.025(4) Uani 1 1 d . U . . .
C24 C 0.2592(7) -0.0301(7) 0.2934(5) 0.027(4) Uani 1 1 d . U . . .
N1I N 0.3661(7) 0.1861(6) 0.1559(5) 0.051(4) Uani 1 1 d . U . . .
N2I N 0.3688(8) 0.1949(7) 0.1220(6) 0.072(5) Uani 1 1 d . U . . .
N3I N 0.3225(6) 0.0846(5) 0.1120(4) 0.036(3) Uani 1 1 d . U . . .
N4I N 0.3305(7) 0.1041(7) 0.0838(4) 0.059(4) Uani 1 1 d . U . . .
N5I N 0.2432(7) 0.1646(6) 0.1194(4) 0.046(4) Uani 1 1 d . U . . .
N6I N 0.2602(8) 0.1775(7) 0.0899(5) 0.065(5) Uani 1 1 d . U . . .
C1I C 0.4119(10) 0.2185(8) 0.1849(7) 0.061(6) Uani 1 1 d . U . . .
H1I H 0.418222 0.219384 0.211066 0.074 Uiso 1 1 calc R . . . .
C2I C 0.4425(10) 0.2454(9) 0.1724(8) 0.084(8) Uani 1 1 d . U . . .
H2I H 0.475753 0.269900 0.186698 0.100 Uiso 1 1 calc R . . . .
C3I C 0.4174(11) 0.2323(9) 0.1302(8) 0.086(7) Uani 1 1 d . U . . .
H3I H 0.431839 0.246720 0.112504 0.104 Uiso 1 1 calc R . . . .
C4I C 0.3310(8) 0.0316(7) 0.1040(6) 0.057(5) Uani 1 1 d . U . . .
H4I H 0.330528 0.008746 0.120493 0.068 Uiso 1 1 calc R . . . .
C5I C 0.3405(10) 0.0153(11) 0.0672(7) 0.086(7) Uani 1 1 d . U . . .
H5I H 0.345561 -0.020184 0.053937 0.103 Uiso 1 1 calc R . . . .
C6I C 0.3411(12) 0.0633(11) 0.0539(8) 0.100(8) Uani 1 1 d . U . . .
H6I H 0.347158 0.066740 0.030299 0.120 Uiso 1 1 calc R . . . .
C7I C 0.1858(9) 0.1817(8) 0.1184(7) 0.064(6) Uani 1 1 d . U . . .
H7I H 0.161662 0.178545 0.135261 0.077 Uiso 1 1 calc R . . . .
C8I C 0.1712(11) 0.2037(9) 0.0885(7) 0.078(7) Uani 1 1 d . U . . .
H8I H 0.132869 0.216993 0.080416 0.094 Uiso 1 1 calc R . . . .
C9I C 0.2152(12) 0.2052(11) 0.0714(7) 0.096(8) Uani 1 1 d . U . . .
H9I H 0.215941 0.221461 0.051156 0.116 Uiso 1 1 calc R . . . .
B1I B 0.3243(13) 0.1641(11) 0.0875(9) 0.080(7) Uani 1 1 d . U . . .
H1IA H 0.332217 0.173676 0.064580 0.096 Uiso 1 1 calc R . . . .
N1J N 0.5166(6) 0.1089(5) 0.2581(4) 0.035(4) Uani 1 1 d . U . . .
N2J N 0.5706(6) 0.0891(5) 0.2579(4) 0.043(4) Uani 1 1 d . U . . .
N3J N 0.5087(6) 0.0252(5) 0.2948(4) 0.039(4) Uani 1 1 d . U . . .
N4J N 0.5663(6) 0.0131(5) 0.2887(4) 0.038(4) Uani 1 1 d . U . . .
N5J N 0.4765(6) 0.0039(5) 0.2143(4) 0.038(4) Uani 1 1 d . U . . .
N6J N 0.5367(6) -0.0045(5) 0.2192(4) 0.036(3) Uani 1 1 d . U . . .
N7J N 0.6478(7) 0.0203(5) 0.2541(5) 0.048(4) Uani 1 1 d . U . . .
N8J N 0.6896(9) 0.0306(7) 0.2864(6) 0.077(5) Uani 1 1 d . U . . .
C1J C 0.5230(9) 0.1607(7) 0.2612(5) 0.049(5) Uani 1 1 d . U . . .
H1J H 0.491004 0.184114 0.260788 0.059 Uiso 1 1 calc R . . . .
C2J C 0.5822(9) 0.1768(8) 0.2652(7) 0.085(8) Uani 1 1 d . U . . .
H2J H 0.599161 0.212162 0.269111 0.102 Uiso 1 1 calc R . . . .
C3J C 0.6110(8) 0.1289(7) 0.2623(5) 0.044(5) Uani 1 1 d . U . . .
H3J H 0.652552 0.125201 0.263244 0.053 Uiso 1 1 calc R . . . .
C4J C 0.5031(9) 0.0066(8) 0.3232(6) 0.053(5) Uani 1 1 d . U . . .
H4J H 0.468860 0.009299 0.333527 0.064 Uiso 1 1 calc R . . . .
C5J C 0.5553(9) -0.0178(8) 0.3362(7) 0.070(6) Uani 1 1 d . U . . .
H5J H 0.563282 -0.035211 0.356528 0.084 Uiso 1 1 calc R . . . .
C6J C 0.5923(9) -0.0118(8) 0.3141(6) 0.056(5) Uani 1 1 d . U . . .
H6J H 0.631852 -0.024148 0.316682 0.067 Uiso 1 1 calc R . . . .
C7J C 0.4504(9) -0.0324(7) 0.1828(6) 0.054(5) Uani 1 1 d . U . . .
H7J H 0.408213 -0.035369 0.171920 0.065 Uiso 1 1 calc R . . . .
C8J C 0.4908(10) -0.0663(10) 0.1669(6) 0.079(7) Uani 1 1 d . U . . .
H8J H 0.482033 -0.095643 0.145061 0.095 Uiso 1 1 calc R . . . .
C9J C 0.5441(10) -0.0472(8) 0.1901(7) 0.070(6) Uani 1 1 d . U . . .
H9J H 0.581652 -0.060719 0.187219 0.083 Uiso 1 1 calc R . . . .
C10J C 0.7444(10) 0.0297(8) 0.2739(8) 0.065(6) Uani 1 1 d . U . . .
H10J H 0.783894 0.034488 0.290116 0.078 Uiso 1 1 calc R . . . .
C11J C 0.7319(9) 0.0212(8) 0.2364(8) 0.065(6) Uani 1 1 d . U . . .
H11J H 0.760128 0.019134 0.221316 0.079 Uiso 1 1 calc R . . . .
C12J C 0.6697(8) 0.0158(7) 0.2234(6) 0.045(5) Uani 1 1 d . U . . .
H12J H 0.647022 0.009980 0.197789 0.054 Uiso 1 1 calc R . . . .
B1J B 0.5813(9) 0.0291(8) 0.2556(6) 0.034(5) Uani 1 1 d . U . . .
N1K N 0.3729(7) 0.2413(5) 0.4094(4) 0.039(4) Uani 1 1 d . U . . .
N2K N 0.4184(7) 0.2689(6) 0.4391(5) 0.051(4) Uani 1 1 d . U . . .
N3K N 0.4462(6) 0.1582(6) 0.4042(4) 0.042(4) Uani 1 1 d . U . . .
N4K N 0.4859(7) 0.1935(7) 0.4340(5) 0.058(4) Uani 1 1 d . U . . .
N5K N 0.4562(6) 0.2384(6) 0.3672(4) 0.039(4) Uani 1 1 d . U . . .
N6K N 0.4944(7) 0.2651(6) 0.4017(5) 0.053(4) Uani 1 1 d . U . . .
C1K C 0.3208(9) 0.2630(7) 0.4146(6) 0.051(5) Uani 1 1 d . U . . .
H1K H 0.281205 0.252558 0.399022 0.062 Uiso 1 1 calc R . . . .
C2K C 0.3386(10) 0.3060(8) 0.4495(7) 0.067(6) Uani 1 1 d . U . . .
H2K H 0.312955 0.329924 0.460873 0.081 Uiso 1 1 calc R . . . .
C3K C 0.4002(9) 0.3047(8) 0.4625(7) 0.063(6) Uani 1 1 d . U . . .
H3K H 0.424677 0.327089 0.485195 0.076 Uiso 1 1 calc R . . . .
C4K C 0.4615(11) 0.1109(9) 0.4099(7) 0.073(6) Uani 1 1 d . U . . .
H4K H 0.441204 0.078245 0.393746 0.088 Uiso 1 1 calc R . . . .
C5K C 0.5083(10) 0.1117(10) 0.4405(7) 0.076(7) Uani 1 1 d . U . . .
H5K H 0.526866 0.082266 0.448928 0.092 Uiso 1 1 calc R . . . .
C6K C 0.5216(10) 0.1645(11) 0.4557(7) 0.083(7) Uani 1 1 d . U . . .
H6K H 0.551701 0.179484 0.478335 0.100 Uiso 1 1 calc R . . . .
C7K C 0.4775(8) 0.2557(7) 0.3395(6) 0.048(5) Uani 1 1 d . U . . .
H7K H 0.461796 0.243958 0.312752 0.058 Uiso 1 1 calc R . . . .
C8K C 0.5254(9) 0.2929(8) 0.3581(7) 0.064(6) Uani 1 1 d . U . . .
H8K H 0.547787 0.312083 0.346516 0.077 Uiso 1 1 calc R . . . .
C9K C 0.5347(9) 0.2971(8) 0.3953(7) 0.068(6) Uani 1 1 d . U . . .
H9K H 0.565479 0.319656 0.414446 0.082 Uiso 1 1 calc R . . . .
B1K B 0.4826(10) 0.2531(10) 0.4367(6) 0.051(5) Uani 1 1 d . U . . .
H1KA H 0.512844 0.273941 0.459744 0.062 Uiso 1 1 calc R . . . .
N1L N 0.2198(6) 0.3219(5) 0.3109(4) 0.040(4) Uani 1 1 d . U . . .
N2L N 0.2136(6) 0.3735(6) 0.3077(4) 0.039(4) Uani 1 1 d . U . . .
N3L N 0.3092(6) 0.3188(5) 0.2692(4) 0.043(4) Uani 1 1 d . U . . .
N4L N 0.2943(6) 0.3721(5) 0.2733(4) 0.038(4) Uani 1 1 d . U . . .
N5L N 0.1856(6) 0.3015(5) 0.2298(4) 0.039(4) Uani 1 1 d . U . . .
N6L N 0.1857(6) 0.3567(5) 0.2382(4) 0.036(3) Uani 1 1 d . U . . .
N7L N 0.2309(6) 0.4493(6) 0.2770(5) 0.050(4) Uani 1 1 d . U . . .
N8L N 0.2295(7) 0.4664(7) 0.2443(6) 0.073(5) Uani 1 1 d . U . . .
C1L C 0.2007(7) 0.3197(8) 0.3415(6) 0.050(5) Uani 1 1 d . U . . .
H1L H 0.199797 0.288098 0.350551 0.061 Uiso 1 1 calc R . . . .
C2L C 0.1828(11) 0.3676(9) 0.3583(6) 0.073(7) Uani 1 1 d . U . . .
H2L H 0.169763 0.376567 0.381195 0.088 Uiso 1 1 calc R . . . .
C3L C 0.1878(9) 0.4003(9) 0.3349(7) 0.068(6) Uani 1 1 d . U . . .
H3L H 0.175148 0.435963 0.337452 0.082 Uiso 1 1 calc R . . . .
C4L C 0.3676(8) 0.3194(7) 0.2691(6) 0.060(6) Uani 1 1 d . U . . .
H4L H 0.390787 0.288740 0.268469 0.071 Uiso 1 1 calc R . . . .
C5L C 0.3894(8) 0.3676(7) 0.2700(6) 0.053(6) Uani 1 1 d . U . . .
H5L H 0.428521 0.377124 0.268226 0.063 Uiso 1 1 calc R . . . .
C6L C 0.3423(8) 0.4017(8) 0.2741(6) 0.061(6) Uani 1 1 d . U . . .
H6L H 0.344613 0.439478 0.277037 0.073 Uiso 1 1 calc R . . . .
C7L C 0.1420(9) 0.2826(8) 0.1988(6) 0.052(5) Uani 1 1 d . U . . .
H7L H 0.132880 0.245384 0.186976 0.062 Uiso 1 1 calc R . . . .
C8L C 0.1118(9) 0.3227(9) 0.1857(6) 0.059(6) Uani 1 1 d . U . . .
H8L H 0.078406 0.319383 0.164360 0.071 Uiso 1 1 calc R . . . .
C9L C 0.1412(10) 0.3694(8) 0.2106(6) 0.067(6) Uani 1 1 d . U . . .
H9L H 0.131749 0.404902 0.208853 0.080 Uiso 1 1 calc R . . . .
C10L C 0.2537(9) 0.5177(9) 0.2579(8) 0.071(7) Uani 1 1 d . U . . .
H10L H 0.260394 0.540326 0.242362 0.086 Uiso 1 1 calc R . . . .
C11L C 0.2671(10) 0.5328(10) 0.2963(9) 0.082(7) Uani 1 1 d . U . . .
H11L H 0.282251 0.567293 0.311992 0.098 Uiso 1 1 calc R . . . .
C12L C 0.2544(8) 0.4876(8) 0.3081(7) 0.061(5) Uani 1 1 d . U . . .
H12L H 0.261326 0.484697 0.333573 0.074 Uiso 1 1 calc R . . . .
B1L B 0.2288(10) 0.3881(9) 0.2726(7) 0.046(5) Uani 1 1 d . U . . .
N1M N 0.0453(6) 0.1851(5) 0.3039(4) 0.030(3) Uani 1 1 d . U . . .
N2M N -0.0156(7) 0.1942(6) 0.3004(5) 0.049(4) Uani 1 1 d . U . . .
N3M N 0.0006(6) 0.0831(6) 0.2604(4) 0.039(4) Uani 1 1 d . U . . .
N4M N -0.0530(6) 0.1027(5) 0.2613(4) 0.044(4) Uani 1 1 d . U . . .
N5M N 0.0121(6) 0.1659(5) 0.2256(4) 0.032(3) Uani 1 1 d . U . . .
N6M N -0.0430(6) 0.1768(5) 0.2296(4) 0.039(4) Uani 1 1 d . U . . .
C1M C 0.0761(9) 0.2170(7) 0.3368(6) 0.045(5) Uani 1 1 d . U . . .
H1M H 0.118506 0.219275 0.346917 0.054 Uiso 1 1 calc R . . . .
C2M C 0.0353(10) 0.2458(7) 0.3534(6) 0.058(5) Uani 1 1 d . U . . .
H2M H 0.045006 0.272784 0.376615 0.069 Uiso 1 1 calc R . . . .
C3M C -0.0215(10) 0.2298(8) 0.3314(6) 0.058(5) Uani 1 1 d . U . . .
H3M H -0.058220 0.241822 0.337032 0.070 Uiso 1 1 calc R . . . .
C4M C -0.0054(7) 0.0289(7) 0.2568(5) 0.041(5) Uani 1 1 d . U . . .
H4M H 0.024921 0.004335 0.253639 0.049 Uiso 1 1 calc R . . . .
C5M C -0.0649(8) 0.0155(8) 0.2587(6) 0.062(6) Uani 1 1 d . U . . .
H5M H -0.080759 -0.018553 0.259153 0.075 Uiso 1 1 calc R . . . .
C6M C -0.0954(9) 0.0639(8) 0.2599(6) 0.069(6) Uani 1 1 d . U . . .
H6M H -0.136612 0.068317 0.259742 0.083 Uiso 1 1 calc R . . . .
C7M C 0.0144(9) 0.1821(7) 0.1947(6) 0.053(5) Uani 1 1 d . U . . .
H7M H 0.048036 0.177770 0.183782 0.064 Uiso 1 1 calc R . . . .
C8M C -0.0349(11) 0.2048(9) 0.1805(7) 0.075(7) Uani 1 1 d . U . . .
H8M H -0.043041 0.219955 0.159112 0.090 Uiso 1 1 calc R . . . .
C9M C -0.0705(10) 0.2013(9) 0.2035(7) 0.071(6) Uani 1 1 d . U . . .
H9M H -0.109640 0.214341 0.201421 0.085 Uiso 1 1 calc R . . . .
B1M B -0.0600(9) 0.1635(8) 0.2642(7) 0.046(5) Uani 1 1 d . U . . .
H1MA H -0.102187 0.172822 0.264723 0.055 Uiso 1 1 calc R . . . .
N1N N 0.0638(6) -0.0598(5) 0.1518(4) 0.037(4) Uani 1 1 d . U . . .
N2N N 0.0303(7) -0.0851(6) 0.1166(5) 0.052(4) Uani 1 1 d . U . . .
N3N N 0.0726(7) 0.0227(6) 0.1135(4) 0.049(4) Uani 1 1 d . U . . .
N4N N 0.0358(8) -0.0132(7) 0.0839(5) 0.063(4) Uani 1 1 d . U . . .
N5N N 0.1556(7) -0.0576(6) 0.1115(4) 0.051(4) Uani 1 1 d . U . . .
N6N N 0.1114(7) -0.0845(6) 0.0822(5) 0.061(5) Uani 1 1 d . U . . .
N7N N 0.0037(7) -0.1073(7) 0.0452(5) 0.063(5) Uani 1 1 d . U . . .
N8N N -0.0039(11) -0.1021(10) 0.0116(7) 0.125(9) Uani 1 1 d . U . . .
C1N C 0.0458(8) -0.0727(8) 0.1784(6) 0.051(5) Uani 1 1 d . U . . .
H1N H 0.063411 -0.060414 0.204909 0.061 Uiso 1 1 calc R . . . .
C2N C -0.0063(10) -0.1095(9) 0.1606(7) 0.072(6) Uani 1 1 d . U . . .
H2N H -0.030196 -0.126691 0.172580 0.086 Uiso 1 1 calc R . . . .
C3N C -0.0133(10) -0.1139(9) 0.1244(7) 0.076(7) Uani 1 1 d . U . . .
H3N H -0.045339 -0.135064 0.105329 0.091 Uiso 1 1 calc R . . . .
C4N C 0.0557(9) 0.0736(9) 0.1112(6) 0.058(5) Uani 1 1 d . U . . .
H4N H 0.072925 0.106946 0.127964 0.070 Uiso 1 1 calc R . . . .
C5N C 0.0090(13) 0.0657(12) 0.0796(7) 0.102(9) Uani 1 1 d . U . . .
H5N H -0.010071 0.094220 0.070119 0.123 Uiso 1 1 calc R . . . .
C6N C -0.0072(10) 0.0132(11) 0.0633(7) 0.079(7) Uani 1 1 d . U . . .
H6N H -0.040370 -0.001960 0.042490 0.095 Uiso 1 1 calc R . . . .
C7N C 0.2058(9) -0.0765(8) 0.1027(6) 0.058(6) Uani 1 1 d . U . . .
H7N H 0.244969 -0.063884 0.118080 0.070 Uiso 1 1 calc R . . . .
C8N C 0.1957(12) -0.1158(11) 0.0696(8) 0.107(9) Uani 1 1 d . U . . .
H8N H 0.223834 -0.135736 0.057868 0.129 Uiso 1 1 calc R . . . .
C9N C 0.1348(12) -0.1186(11) 0.0580(8) 0.104(9) Uani 1 1 d . U . . .
H9N H 0.111897 -0.142143 0.035321 0.124 Uiso 1 1 calc R . . . .
C10N C -0.0324(13) -0.1441(13) -0.0145(8) 0.114(10) Uani 1 1 d . U . . .
H10N H -0.042485 -0.148558 -0.041216 0.137 Uiso 1 1 calc R . . . .
C11N C -0.0447(13) -0.1804(12) 0.0053(8) 0.109(9) Uani 1 1 d . U . . .
H11N H -0.066699 -0.214247 -0.005063 0.131 Uiso 1 1 calc R . . . .
C12N C -0.0196(14) -0.1582(11) 0.0412(8) 0.121(11) Uani 1 1 d . U . . .
H12N H -0.017922 -0.175033 0.061399 0.145 Uiso 1 1 calc R . . . .
B1N B 0.0417(11) -0.0736(11) 0.0819(7) 0.060(6) Uani 1 1 d . U . . .
N1O N 0.3389(6) -0.1114(5) 0.2915(4) 0.034(3) Uani 1 1 d . U . . .
N2O N 0.3421(7) -0.1662(6) 0.2855(5) 0.051(4) Uani 1 1 d . U . . .
N3O N 0.3052(6) -0.1340(5) 0.2118(4) 0.035(3) Uani 1 1 d . U . . .
N4O N 0.3114(6) -0.1872(6) 0.2144(5) 0.046(4) Uani 1 1 d . U . . .
N5O N 0.2194(6) -0.1348(5) 0.2523(4) 0.041(4) Uani 1 1 d . U . . .
N6O N 0.2358(6) -0.1857(5) 0.2508(4) 0.048(4) Uani 1 1 d . U . . .
C1O C 0.3800(8) -0.0906(8) 0.3240(6) 0.053(5) Uani 1 1 d . U . . .
H1O H 0.388391 -0.053505 0.336431 0.064 Uiso 1 1 calc R . . . .
C2O C 0.4085(9) -0.1344(9) 0.3363(7) 0.071(6) Uani 1 1 d . U . . .
H2O H 0.441359 -0.131790 0.357761 0.085 Uiso 1 1 calc R . . . .
C3O C 0.3815(9) -0.1793(9) 0.3127(6) 0.052(5) Uani 1 1 d . U . . .
H3O H 0.389438 -0.214754 0.315220 0.063 Uiso 1 1 calc R . . . .
C4O C 0.3189(8) -0.1318(8) 0.1805(6) 0.054(5) Uani 1 1 d . U . . .
H4O H 0.318211 -0.099996 0.171592 0.065 Uiso 1 1 calc R . . . .
C5O C 0.3349(9) -0.1821(9) 0.1609(7) 0.076(7) Uani 1 1 d . U . . .
H5O H 0.348359 -0.190399 0.138151 0.091 Uiso 1 1 calc R . . . .
C6O C 0.3262(9) -0.2158(8) 0.1828(7) 0.069(6) Uani 1 1 d . U . . .
H6O H 0.330026 -0.253523 0.176826 0.083 Uiso 1 1 calc R . . . .
C7O C 0.1628(8) -0.1336(7) 0.2514(6) 0.054(6) Uani 1 1 d . U . . .
H7O H 0.140419 -0.102518 0.251565 0.065 Uiso 1 1 calc R . . . .
C8O C 0.1384(10) -0.1854(7) 0.2499(7) 0.074(7) Uani 1 1 d . U . . .
H8O H 0.098156 -0.195155 0.249449 0.088 Uiso 1 1 calc R . . . .
C9O C 0.1836(9) -0.2171(7) 0.2494(6) 0.062(6) Uani 1 1 d . U . . .
H9O H 0.181629 -0.254484 0.248220 0.075 Uiso 1 1 calc R . . . .
B1O B 0.2962(9) -0.2020(8) 0.2490(7) 0.045(5) Uani 1 1 d . U . . .
H1OA H 0.299596 -0.241257 0.247665 0.054 Uiso 1 1 calc R . . . .
N1P N 0.1875(6) 0.1051(5) 0.4036(4) 0.039(4) Uani 1 1 d . U . . .
N2P N 0.1682(6) 0.0860(6) 0.4312(4) 0.046(4) Uani 1 1 d . U . . .
N3P N 0.2680(7) 0.0234(6) 0.4011(4) 0.051(4) Uani 1 1 d . U . . .
N4P N 0.2432(6) 0.0155(6) 0.4302(5) 0.050(4) Uani 1 1 d . U . . .
N5P N 0.1474(6) -0.0023(5) 0.3595(4) 0.033(3) Uani 1 1 d . U . . .
N6P N 0.1383(6) -0.0079(5) 0.3929(4) 0.040(4) Uani 1 1 d . U . . .
N7P N 0.1643(6) 0.0108(6) 0.4649(4) 0.046(4) Uani 1 1 d . U . . .
N8P N 0.1716(9) 0.0451(8) 0.4984(5) 0.080(6) Uani 1 1 d . U . . .
C1P C 0.1689(9) 0.1591(8) 0.4089(6) 0.059(6) Uani 1 1 d . U . . .
H1P H 0.175747 0.183786 0.394746 0.071 Uiso 1 1 calc R . . . .
C2P C 0.1394(8) 0.1697(9) 0.4376(7) 0.069(6) Uani 1 1 d . U . . .
H2P H 0.122575 0.202462 0.446870 0.082 Uiso 1 1 calc R . . . .
C3P C 0.1391(9) 0.1236(9) 0.4503(6) 0.063(6) Uani 1 1 d . U . . .
H3P H 0.120884 0.119157 0.469780 0.075 Uiso 1 1 calc R . . . .
C4P C 0.3238(9) 0.0067(9) 0.4082(6) 0.069(7) Uani 1 1 d . U . . .
H4P H 0.351642 0.005863 0.392937 0.083 Uiso 1 1 calc R . . . .
C5P C 0.3336(12) -0.0090(13) 0.4418(8) 0.118(11) Uani 1 1 d . U . . .
H5P H 0.371095 -0.019665 0.454344 0.142 Uiso 1 1 calc R . . . .
C6P C 0.2856(12) -0.0076(12) 0.4539(8) 0.112(10) Uani 1 1 d . U . . .
H6P H 0.280207 -0.019902 0.474947 0.135 Uiso 1 1 calc R . . . .
C7P C 0.1044(8) -0.0310(7) 0.3306(6) 0.056(5) Uani 1 1 d . U . . .
H7P H 0.101772 -0.034115 0.304397 0.068 Uiso 1 1 calc R . . . .
C8P C 0.0618(10) -0.0569(10) 0.3457(7) 0.081(7) Uani 1 1 d . U . . .
H8P H 0.027256 -0.080092 0.331677 0.097 Uiso 1 1 calc R . . . .
C9P C 0.0822(10) -0.0409(8) 0.3837(7) 0.074(6) Uani 1 1 d . U . . .
H9P H 0.063196 -0.049677 0.401603 0.089 Uiso 1 1 calc R . . . .
C10P C 0.1670(13) 0.0178(11) 0.5231(7) 0.097(9) Uani 1 1 d . U . . .
H10P H 0.171436 0.033324 0.549385 0.116 Uiso 1 1 calc R . . . .
C11P C 0.1559(11) -0.0323(11) 0.5074(7) 0.088(8) Uani 1 1 d . U . . .
H11P H 0.147986 -0.059306 0.519409 0.106 Uiso 1 1 calc R . . . .
C12P C 0.1576(10) -0.0403(9) 0.4689(7) 0.077(7) Uani 1 1 d . U . . .
H12P H 0.154824 -0.073338 0.450334 0.093 Uiso 1 1 calc R . . . .
B1P B 0.1767(9) 0.0246(8) 0.4296(6) 0.037(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N1 3.467(14) . ?
Cs1 N2 3.630(14) . ?
Cs1 N3 3.604(14) . ?
Cs1 N4 3.525(13) . ?
Cs1 N5 3.639(14) . ?
Cs1 N6 3.655(13) . ?
Cs1 N10 3.488(14) . ?
Cs1 N11 3.666(13) . ?
Cs1 N12 3.658(14) . ?
Cs1 C1 3.636(18) . ?
Cs1 C4 3.591(15) . ?
Cs1 C5 3.668(16) . ?
Fe1 C1 1.85(2) . ?
Fe1 C2 1.797(19) . ?
Fe1 C3 1.89(2) . ?
Fe1 N3A 2.055(17) . ?
Fe1 N5A 1.985(17) . ?
Fe1 N1AA 2.024(16) . ?
Fe2 N1 2.007(18) . ?
Fe2 N4 2.060(15) . ?
Fe2 N10 2.048(18) . ?
Fe2 N1B 2.071(14) . ?
Fe2 N3B 2.103(15) . ?
Fe2 N5B 2.137(15) . ?
Fe3 C4 1.908(19) . ?
Fe3 C5 1.85(2) . ?
Fe3 C6 1.836(19) . ?
Fe3 N1C 2.026(15) . ?
Fe3 N3C 2.008(12) . ?
Fe3 N5C 1.994(14) . ?
Fe4 N2 2.045(15) . ?
Fe4 N5 2.046(16) . ?
Fe4 N7 2.085(18) . ?
Fe4 N1D 2.138(16) . ?
Fe4 N3D 2.132(16) . ?
Fe4 N5D 2.143(15) . ?
Fe5 C7 1.86(2) . ?
Fe5 C8 1.816(19) . ?
Fe5 C9 1.880(19) . ?
Fe5 N1E 1.984(13) . ?
Fe5 N3E 1.975(15) . ?
Fe5 N5E 2.020(16) . ?
Fe6 N3 2.048(16) . ?
Fe6 N8 2.006(15) . ?
Fe6 N11 2.006(16) . ?
Fe6 N1F 2.132(15) . ?
Fe6 N3F 2.120(13) . ?
Fe6 N5F 2.171(15) . ?
Fe7 C10 1.89(2) . ?
Fe7 C11 1.87(2) . ?
Fe7 C12 1.835(19) . ?
Fe7 N1G 1.977(17) . ?
Fe7 N3G 2.010(16) . ?
Fe7 N5G 2.029(15) . ?
Fe8 N6 2.035(15) . ?
Fe8 N9 2.056(15) . ?
Fe8 N12 2.026(14) . ?
Fe8 N1H 2.188(14) . ?
Fe8 N3H 2.116(15) . ?
Fe8 N5H 2.084(15) . ?
N1 C1 1.23(2) . ?
N2 C2 1.24(2) . ?
N3 C3 1.130(19) . ?
N4 C4 1.129(18) . ?
N5 C5 1.185(19) . ?
N6 C6 1.183(18) . ?
N7 C7 1.15(2) . ?
N8 C8 1.244(19) . ?
N9 C9 1.132(18) . ?
N10 C10 1.16(2) . ?
N11 C11 1.18(2) . ?
N12 C12 1.199(19) . ?
N2A C3A 1.37(3) . ?
N2A B1A 1.49(3) . ?
N2A N1AA 1.41(2) . ?
N3A N4A 1.37(2) . ?
N3A C4A 1.32(2) . ?
N4A C6A 1.36(3) . ?
N4A B1A 1.58(3) . ?
N5A N6A 1.40(2) . ?
N5A C7A 1.35(2) . ?
N6A C9A 1.33(3) . ?
N6A B1A 1.50(3) . ?
C1A C2A 1.26(3) . ?
C1A N1AA 1.32(2) . ?
C2A C3A 1.45(3) . ?
C4A C5A 1.29(3) . ?
C5A C6A 1.41(4) . ?
C7A C8A 1.35(3) . ?
C8A C9A 1.63(5) . ?
N1B N2B 1.396(18) . ?
N1B C1B 1.31(2) . ?
N2B C3B 1.37(2) . ?
N2B B1B 1.52(3) . ?
N3B N4B 1.373(18) . ?
N3B C4B 1.35(2) . ?
N4B C6B 1.34(3) . ?
N4B B1B 1.62(3) . ?
N5B N6B 1.384(18) . ?
N5B C7B 1.32(2) . ?
N6B C9B 1.38(2) . ?
N6B B1B 1.55(3) . ?
N7B N8B 1.41(2) . ?
N7B C12B 1.31(2) . ?
N7B B1B 1.44(3) . ?
N8B C11B 1.30(2) . ?
C1B C2B 1.38(2) . ?
C2B C3B 1.41(3) . ?
C4B C5B 1.41(3) . ?
C5B C6B 1.40(3) . ?
C7B C8B 1.36(3) . ?
C8B C9B 1.39(3) . ?
C10B C11B 1.39(3) . ?
C10B C12B 1.34(3) . ?
N1C N2C 1.342(18) . ?
N1C C1C 1.29(2) . ?
N2C C3C 1.36(2) . ?
N2C B1C 1.55(3) . ?
N3C N4C 1.397(17) . ?
N3C C4C 1.317(19) . ?
N4C C6C 1.34(2) . ?
N4C B1C 1.51(2) . ?
N5C N6C 1.376(18) . ?
N5C C7C 1.29(2) . ?
N6C C9C 1.38(2) . ?
N6C B1C 1.53(3) . ?
C1C C2C 1.34(3) . ?
C2C C3C 1.38(3) . ?
C4C C5C 1.40(2) . ?
C5C C6C 1.46(3) . ?
C7C C8C 1.41(2) . ?
C8C C9C 1.35(3) . ?
N1D N2D 1.41(2) . ?
N1D C1D 1.31(2) . ?
N2D C3D 1.32(3) . ?
N2D B1D 1.62(3) . ?
N3D N4D 1.36(2) . ?
N3D C4D 1.30(2) . ?
N4D C6D 1.31(2) . ?
N4D B1D 1.60(3) . ?
N5D N6D 1.372(19) . ?
N5D C7D 1.37(2) . ?
N6D C9D 1.32(2) . ?
N6D B1D 1.55(3) . ?
N7D N8D 1.35(3) . ?
N7D C10D 1.30(3) . ?
N7D B1D 1.41(3) . ?
N8D C12D 1.31(4) . ?
C1D C2D 1.39(3) . ?
C2D C3D 1.30(3) . ?
C4D C5D 1.45(3) . ?
C5D C6D 1.32(3) . ?
C7D C8D 1.37(3) . ?
C8D C9D 1.35(3) . ?
C10D C11D 1.28(3) . ?
C11D C12D 1.31(4) . ?
N1E N2E 1.409(17) . ?
N1E C1E 1.334(19) . ?
N2E C3E 1.32(2) . ?
N2E B1E 1.50(3) . ?
N3E N4E 1.440(18) . ?
N3E C4E 1.32(2) . ?
N4E C6E 1.26(2) . ?
N4E B1E 1.61(3) . ?
N5E N6E 1.401(19) . ?
N5E C7E 1.31(2) . ?
N6E C9E 1.35(2) . ?
N6E B1E 1.47(3) . ?
C1E C2E 1.36(2) . ?
C2E C3E 1.35(2) . ?
C4E C5E 1.43(3) . ?
C5E C6E 1.38(3) . ?
C7E C8E 1.37(3) . ?
C8E C9E 1.41(3) . ?
N1F N2F 1.379(18) . ?
N1F C1F 1.30(2) . ?
N2F C3F 1.30(2) . ?
N2F B1F 1.52(3) . ?
N3F N4F 1.354(17) . ?
N3F C4F 1.36(2) . ?
N4F C6F 1.36(2) . ?
N4F B1F 1.55(3) . ?
N5F N6F 1.396(17) . ?
N5F C7F 1.28(2) . ?
N6F C9F 1.36(2) . ?
N6F B1F 1.59(3) . ?
N7F N8F 1.32(2) . ?
N7F C12F 1.32(2) . ?
N7F B1F 1.60(3) . ?
N8F C11F 1.35(2) . ?
C1F C2F 1.38(3) . ?
C2F C3F 1.38(3) . ?
C4F C5F 1.46(2) . ?
C5F C6F 1.31(2) . ?
C7F C8F 1.36(3) . ?
C8F C9F 1.38(3) . ?
C10F C11F 1.33(3) . ?
C10F C12F 1.37(2) . ?
N1G N2G 1.39(2) . ?
N1G C1G 1.37(2) . ?
N2G C3G 1.34(3) . ?
N2G B1G 1.63(3) . ?
N3G N4G 1.40(2) . ?
N3G C4G 1.35(2) . ?
N4G C6G 1.34(3) . ?
N4G B1G 1.49(3) . ?
N5G N6G 1.331(19) . ?
N5G C7G 1.36(2) . ?
N6G C9G 1.38(3) . ?
N6G B1G 1.57(3) . ?
C1G C2G 1.38(3) . ?
C2G C3G 1.42(3) . ?
C4G C5G 1.34(3) . ?
C5G C6G 1.37(3) . ?
C7G C8G 1.34(3) . ?
C8G C9G 1.41(3) . ?
N1H N2H 1.404(17) . ?
N1H C1H 1.315(19) . ?
N2H C3H 1.42(2) . ?
N2H B1H 1.47(2) . ?
N3H N4H 1.379(18) . ?
N3H C4H 1.30(2) . ?
N4H C6H 1.37(2) . ?
N4H B1H 1.57(3) . ?
N5H N6H 1.380(18) . ?
N5H C7H 1.35(2) . ?
N6H C9H 1.33(2) . ?
N6H B1H 1.55(2) . ?
N7H N8H 1.45(2) . ?
N7H C12H 1.31(2) . ?
N7H B1H 1.55(2) . ?
N8H C10H 1.33(3) . ?
C1H C2H 1.40(2) . ?
C2H C3H 1.34(3) . ?
C4H C5H 1.39(3) . ?
C5H C6H 1.38(3) . ?
C7H C8H 1.41(3) . ?
C8H C9H 1.40(3) . ?
C10H C11H 1.39(3) . ?
C11H C12H 1.37(3) . ?
Cs2 N14 3.514(12) . ?
Cs2 N15 3.661(14) . ?
Cs2 N16 3.636(12) . ?
Cs2 N17 3.512(13) . ?
Cs2 N18 3.668(15) . ?
Cs2 N19 3.543(12) . ?
Cs2 N20 3.679(14) . ?
Cs2 N21 3.643(12) . ?
Cs2 C14 3.658(16) . ?
Cs2 C17 3.641(18) . ?
Cs2 C19 3.601(16) . ?
Cs2 C21 3.659(15) . ?
Fe9 C13 1.852(19) . ?
Fe9 C14 1.893(19) . ?
Fe9 C15 1.79(2) . ?
Fe9 N1I 2.034(15) . ?
Fe9 N3I 2.013(14) . ?
Fe9 N5I 2.028(14) . ?
Fe10 N13 2.016(15) . ?
Fe10 N16 1.996(14) . ?
Fe10 N22 2.012(16) . ?
Fe10 N1J 2.128(13) . ?
Fe10 N3J 2.155(15) . ?
Fe10 N5J 2.113(14) . ?
Fe11 C16 1.859(18) . ?
Fe11 C17 1.95(2) . ?
Fe11 C18 1.844(19) . ?
Fe11 N1K 1.994(14) . ?
Fe11 N3K 1.985(14) . ?
Fe11 N5K 2.000(14) . ?
Fe12 N14 2.047(15) . ?
Fe12 N17 2.058(16) . ?
Fe12 N19 2.041(15) . ?
Fe12 N1L 2.119(15) . ?
Fe12 N3L 2.087(13) . ?
Fe12 N5L 2.133(15) . ?
Fe13 C19 1.875(19) . ?
Fe13 C20 1.92(2) . ?
Fe13 C21 1.913(18) . ?
Fe13 N1M 2.013(14) . ?
Fe13 N3M 2.000(13) . ?
Fe13 N5M 2.013(13) . ?
Fe14 N15 2.051(16) . ?
Fe14 N20 2.034(16) . ?
Fe14 N23 2.047(15) . ?
Fe14 N1N 2.192(14) . ?
Fe14 N3N 2.123(15) . ?
Fe14 N5N 2.110(16) . ?
Fe15 C22 1.86(2) . ?
Fe15 C23 1.924(18) . ?
Fe15 C24 1.899(19) . ?
Fe15 N1O 2.013(14) . ?
Fe15 N3O 2.004(14) . ?
Fe15 N5O 1.994(14) . ?
Fe16 N18 2.058(15) . ?
Fe16 N21 2.024(14) . ?
Fe16 N24 2.070(15) . ?
Fe16 N1P 2.116(14) . ?
Fe16 N3P 2.081(14) . ?
Fe16 N5P 2.192(14) . ?
N13 C13 1.180(18) . ?
N14 C14 1.157(18) . ?
N15 C15 1.24(2) . ?
N16 C16 1.185(17) . ?
N17 C17 1.084(18) . ?
N18 C18 1.193(19) . ?
N19 C19 1.181(19) . ?
N20 C20 1.125(18) . ?
N21 C21 1.144(17) . ?
N22 C22 1.178(19) . ?
N23 C23 1.121(17) . ?
N24 C24 1.133(17) . ?
N1I N2I 1.36(2) . ?
N1I C1I 1.41(3) . ?
N2I C3I 1.39(3) . ?
N2I B1I 1.49(3) . ?
N3I N4I 1.320(18) . ?
N3I C4I 1.35(2) . ?
N4I C6I 1.41(3) . ?
N4I B1I 1.52(3) . ?
N5I N6I 1.36(2) . ?
N5I C7I 1.38(2) . ?
N6I C9I 1.40(3) . ?
N6I B1I 1.53(3) . ?
C1I C2I 1.22(3) . ?
C2I C3I 1.50(3) . ?
C4I C5I 1.41(3) . ?
C5I C6I 1.43(3) . ?
C7I C8I 1.34(3) . ?
C8I C9I 1.32(3) . ?
N1J N2J 1.339(17) . ?
N1J C1J 1.31(2) . ?
N2J C3J 1.33(2) . ?
N2J B1J 1.54(2) . ?
N3J N4J 1.415(18) . ?
N3J C4J 1.29(2) . ?
N4J C6J 1.30(2) . ?
N4J B1J 1.51(2) . ?
N5J N6J 1.371(17) . ?
N5J C7J 1.32(2) . ?
N6J C9J 1.39(2) . ?
N6J B1J 1.55(3) . ?
N7J N8J 1.32(2) . ?
N7J C12J 1.34(2) . ?
N7J B1J 1.55(2) . ?
N8J C10J 1.44(3) . ?
C1J C2J 1.38(3) . ?
C2J C3J 1.39(2) . ?
C4J C5J 1.39(3) . ?
C5J C6J 1.35(3) . ?
C7J C8J 1.41(3) . ?
C8J C9J 1.33(3) . ?
C10J C11J 1.32(3) . ?
C11J C12J 1.38(3) . ?
N1K N2K 1.373(19) . ?
N1K C1K 1.36(2) . ?
N2K C3K 1.26(2) . ?
N2K B1K 1.54(3) . ?
N3K N4K 1.38(2) . ?
N3K C4K 1.32(2) . ?
N4K C6K 1.36(3) . ?
N4K B1K 1.51(3) . ?
N5K N6K 1.391(19) . ?
N5K C7K 1.40(2) . ?
N6K C9K 1.33(2) . ?
N6K B1K 1.50(3) . ?
C1K C2K 1.46(3) . ?
C2K C3K 1.38(3) . ?
C4K C5K 1.36(3) . ?
C5K C6K 1.34(3) . ?
C7K C8K 1.38(3) . ?
C8K C9K 1.33(3) . ?
N1L N2L 1.362(17) . ?
N1L C1L 1.33(2) . ?
N2L C3L 1.35(2) . ?
N2L B1L 1.56(3) . ?
N3L N4L 1.393(17) . ?
N3L C4L 1.34(2) . ?
N4L C6L 1.32(2) . ?
N4L B1L 1.55(2) . ?
N5L N6L 1.375(17) . ?
N5L C7L 1.32(2) . ?
N6L C9L 1.37(2) . ?
N6L B1L 1.47(3) . ?
N7L N8L 1.39(2) . ?
N7L C12L 1.33(2) . ?
N7L B1L 1.54(3) . ?
N8L C10L 1.36(3) . ?
C1L C2L 1.36(3) . ?
C2L C3L 1.37(3) . ?
C4L C5L 1.32(2) . ?
C5L C6L 1.40(2) . ?
C7L C8L 1.36(2) . ?
C8L C9L 1.39(3) . ?
C10L C11L 1.35(3) . ?
C11L C12L 1.39(3) . ?
N1M N2M 1.395(18) . ?
N1M C1M 1.34(2) . ?
N2M C3M 1.33(2) . ?
N2M B1M 1.52(3) . ?
N3M N4M 1.335(17) . ?
N3M C4M 1.37(2) . ?
N4M C6M 1.37(2) . ?
N4M B1M 1.55(2) . ?
N5M N6M 1.329(16) . ?
N5M C7M 1.33(2) . ?
N6M C9M 1.32(2) . ?
N6M B1M 1.55(3) . ?
C1M C2M 1.37(2) . ?
C2M C3M 1.36(3) . ?
C4M C5M 1.43(2) . ?
C5M C6M 1.42(3) . ?
C7M C8M 1.33(3) . ?
C8M C9M 1.34(3) . ?
N1N N2N 1.360(19) . ?
N1N C1N 1.28(2) . ?
N2N C3N 1.37(2) . ?
N2N B1N 1.48(3) . ?
N3N N4N 1.36(2) . ?
N3N C4N 1.38(2) . ?
N4N C6N 1.38(3) . ?
N4N B1N 1.54(3) . ?
N5N N6N 1.34(2) . ?
N5N C7N 1.33(2) . ?
N6N C9N 1.32(2) . ?
N6N B1N 1.62(3) . ?
N7N N8N 1.27(2) . ?
N7N C12N 1.37(3) . ?
N7N B1N 1.50(3) . ?
N8N C10N 1.31(3) . ?
C1N C2N 1.44(3) . ?
C2N C3N 1.30(3) . ?
C4N C5N 1.36(3) . ?
C5N C6N 1.35(3) . ?
C7N C8N 1.37(3) . ?
C8N C9N 1.35(3) . ?
C10N C11N 1.38(4) . ?
C11N C12N 1.31(3) . ?
N1O N2O 1.374(17) . ?
N1O C1O 1.33(2) . ?
N2O C3O 1.30(2) . ?
N2O B1O 1.59(3) . ?
N3O N4O 1.398(18) . ?
N3O C4O 1.29(2) . ?
N4O C6O 1.35(2) . ?
N4O B1O 1.54(3) . ?
N5O N6O 1.351(17) . ?
N5O C7O 1.29(2) . ?
N6O C9O 1.42(2) . ?
N6O B1O 1.46(2) . ?
C1O C2O 1.42(3) . ?
C2O C3O 1.32(3) . ?
C4O C5O 1.42(3) . ?
C5O C6O 1.37(3) . ?
C7O C8O 1.42(2) . ?
C8O C9O 1.32(2) . ?
N1P N2P 1.401(18) . ?
N1P C1P 1.43(2) . ?
N2P C3P 1.34(2) . ?
N2P B1P 1.58(2) . ?
N3P N4P 1.399(19) . ?
N3P C4P 1.34(2) . ?
N4P C6P 1.38(3) . ?
N4P B1P 1.54(2) . ?
N5P N6P 1.353(17) . ?
N5P C7P 1.34(2) . ?
N6P C9P 1.46(2) . ?
N6P B1P 1.49(2) . ?
N7P N8P 1.32(2) . ?
N7P C12P 1.37(2) . ?
N7P B1P 1.53(2) . ?
N8P C10P 1.30(3) . ?
C1P C2P 1.38(3) . ?
C2P C3P 1.38(3) . ?
C4P C5P 1.38(3) . ?
C5P C6P 1.28(3) . ?
C7P C8P 1.47(3) . ?
C8P C9P 1.34(3) . ?
C10P C11P 1.28(3) . ?
C11P C12P 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cs1 N2 73.0(3) . . ?
N1 Cs1 N3 73.1(4) . . ?
N1 Cs1 N4 48.8(4) . . ?
N1 Cs1 N5 91.9(3) . . ?
N1 Cs1 N6 121.3(4) . . ?
N1 Cs1 N10 50.0(4) . . ?
N1 Cs1 N11 93.4(3) . . ?
N1 Cs1 N12 121.8(4) . . ?
N1 Cs1 C1 19.8(3) . . ?
N1 Cs1 C4 64.5(4) . . ?
N1 Cs1 C5 89.6(4) . . ?
N2 Cs1 N5 47.6(3) . . ?
N2 Cs1 N6 118.4(3) . . ?
N2 Cs1 N11 119.9(3) . . ?
N2 Cs1 N12 162.8(3) . . ?
N2 Cs1 C1 58.6(4) . . ?
N2 Cs1 C5 64.0(4) . . ?
N3 Cs1 N2 71.6(3) . . ?
N3 Cs1 N5 119.0(3) . . ?
N3 Cs1 N6 163.5(3) . . ?
N3 Cs1 N11 48.7(3) . . ?
N3 Cs1 N12 119.0(3) . . ?
N3 Cs1 C1 57.3(4) . . ?
N3 Cs1 C5 135.4(4) . . ?
N4 Cs1 N2 92.8(3) . . ?
N4 Cs1 N3 121.7(3) . . ?
N4 Cs1 N5 72.9(3) . . ?
N4 Cs1 N6 72.6(3) . . ?
N4 Cs1 N11 121.6(3) . . ?
N4 Cs1 N12 92.1(3) . . ?
N4 Cs1 C1 66.5(4) . . ?
N4 Cs1 C4 18.2(3) . . ?
N4 Cs1 C5 58.6(4) . . ?
N5 Cs1 N6 71.2(3) . . ?
N5 Cs1 N11 163.7(3) . . ?
N5 Cs1 N12 118.9(3) . . ?
N5 Cs1 C5 18.7(3) . . ?
N6 Cs1 N11 118.4(3) . . ?
N6 Cs1 N12 48.1(3) . . ?
N6 Cs1 C5 57.3(4) . . ?
N10 Cs1 N2 122.9(4) . . ?
N10 Cs1 N3 92.1(3) . . ?
N10 Cs1 N4 49.8(4) . . ?
N10 Cs1 N5 122.6(4) . . ?
N10 Cs1 N6 92.4(3) . . ?
N10 Cs1 N11 72.0(4) . . ?
N10 Cs1 N12 72.0(3) . . ?
N10 Cs1 C1 66.5(4) . . ?
N10 Cs1 C4 65.5(4) . . ?
N10 Cs1 C5 107.9(4) . . ?
N11 Cs1 C5 175.7(4) . . ?
N12 Cs1 N11 70.6(3) . . ?
N12 Cs1 C5 105.1(4) . . ?
C1 Cs1 N5 90.1(4) . . ?
C1 Cs1 N6 138.6(4) . . ?
C1 Cs1 N11 89.7(4) . . ?
C1 Cs1 N12 138.0(4) . . ?
C1 Cs1 C5 94.2(4) . . ?
C4 Cs1 N2 89.9(3) . . ?
C4 Cs1 N3 137.1(4) . . ?
C4 Cs1 N5 58.9(4) . . ?
C4 Cs1 N6 58.7(4) . . ?
C4 Cs1 N11 136.9(4) . . ?
C4 Cs1 N12 89.6(4) . . ?
C4 Cs1 C1 79.9(4) . . ?
C4 Cs1 C5 42.5(4) . . ?
C1 Fe1 C3 89.6(8) . . ?
C1 Fe1 N3A 90.7(8) . . ?
C1 Fe1 N5A 176.2(7) . . ?
C1 Fe1 N1AA 89.8(7) . . ?
C2 Fe1 C1 90.2(8) . . ?
C2 Fe1 C3 88.1(8) . . ?
C2 Fe1 N3A 91.7(8) . . ?
C2 Fe1 N5A 93.0(7) . . ?
C2 Fe1 N1AA 179.3(9) . . ?
C3 Fe1 N3A 179.6(8) . . ?
C3 Fe1 N5A 92.4(7) . . ?
C3 Fe1 N1AA 91.3(7) . . ?
N5A Fe1 N3A 87.3(7) . . ?
N5A Fe1 N1AA 87.0(7) . . ?
N1AA Fe1 N3A 88.9(7) . . ?
N1 Fe2 Cs1 55.2(4) . . ?
N1 Fe2 N4 90.5(6) . . ?
N1 Fe2 N10 93.0(6) . . ?
N1 Fe2 N1B 92.1(6) . . ?
N1 Fe2 N3B 89.7(6) . . ?
N1 Fe2 N5B 173.4(6) . . ?
N4 Fe2 Cs1 56.9(4) . . ?
N4 Fe2 N1B 175.6(5) . . ?
N4 Fe2 N3B 90.4(5) . . ?
N4 Fe2 N5B 92.0(5) . . ?
N10 Fe2 Cs1 55.9(4) . . ?
N10 Fe2 N4 91.8(5) . . ?
N10 Fe2 N1B 91.6(6) . . ?
N10 Fe2 N3B 176.5(6) . . ?
N10 Fe2 N5B 93.1(6) . . ?
N1B Fe2 Cs1 127.4(4) . . ?
N1B Fe2 N3B 86.1(6) . . ?
N1B Fe2 N5B 85.1(6) . . ?
N3B Fe2 Cs1 127.6(4) . . ?
N3B Fe2 N5B 84.1(6) . . ?
N5B Fe2 Cs1 131.0(4) . . ?
C4 Fe3 N1C 90.5(6) . . ?
C4 Fe3 N3C 177.3(6) . . ?
C4 Fe3 N5C 90.0(6) . . ?
C5 Fe3 C4 88.7(7) . . ?
C5 Fe3 N1C 91.8(7) . . ?
C5 Fe3 N3C 93.1(6) . . ?
C5 Fe3 N5C 177.7(6) . . ?
C6 Fe3 C4 89.8(7) . . ?
C6 Fe3 C5 88.7(7) . . ?
C6 Fe3 N1C 179.3(7) . . ?
C6 Fe3 N3C 92.2(6) . . ?
C6 Fe3 N5C 93.1(6) . . ?
N3C Fe3 N1C 87.5(6) . . ?
N5C Fe3 N1C 86.3(6) . . ?
N5C Fe3 N3C 88.1(5) . . ?
N2 Fe4 Cs1 55.4(4) . . ?
N2 Fe4 N5 91.7(5) . . ?
N2 Fe4 N7 92.0(5) . . ?
N2 Fe4 N1D 92.4(5) . . ?
N2 Fe4 N3D 93.2(6) . . ?
N2 Fe4 N5D 174.9(6) . . ?
N5 Fe4 Cs1 55.7(4) . . ?
N5 Fe4 N7 93.1(6) . . ?
N5 Fe4 N1D 174.1(6) . . ?
N5 Fe4 N3D 91.1(6) . . ?
N5 Fe4 N5D 92.1(5) . . ?
N7 Fe4 Cs1 58.0(4) . . ?
N7 Fe4 N1D 91.0(6) . . ?
N7 Fe4 N3D 173.2(6) . . ?
N7 Fe4 N5D 91.3(5) . . ?
N1D Fe4 Cs1 130.2(4) . . ?
N1D Fe4 N5D 83.6(5) . . ?
N3D Fe4 Cs1 128.7(4) . . ?
N3D Fe4 N1D 84.4(6) . . ?
N3D Fe4 N5D 83.3(6) . . ?
N5D Fe4 Cs1 129.7(4) . . ?
C7 Fe5 C9 89.9(7) . . ?
C7 Fe5 N1E 90.9(6) . . ?
C7 Fe5 N3E 89.5(7) . . ?
C7 Fe5 N5E 178.4(7) . . ?
C8 Fe5 C7 90.9(7) . . ?
C8 Fe5 C9 88.4(7) . . ?
C8 Fe5 N1E 178.1(7) . . ?
C8 Fe5 N3E 91.8(6) . . ?
C8 Fe5 N5E 90.4(6) . . ?
C9 Fe5 N1E 91.2(6) . . ?
C9 Fe5 N3E 179.3(7) . . ?
C9 Fe5 N5E 91.0(7) . . ?
N1E Fe5 N5E 87.8(6) . . ?
N3E Fe5 N1E 88.6(6) . . ?
N3E Fe5 N5E 89.6(6) . . ?
N3 Fe6 Cs1 55.8(4) . . ?
N3 Fe6 N1F 90.7(6) . . ?
N3 Fe6 N3F 92.7(5) . . ?
N3 Fe6 N5F 172.8(6) . . ?
N8 Fe6 Cs1 59.5(4) . . ?
N8 Fe6 N3 93.0(6) . . ?
N8 Fe6 N1F 90.3(6) . . ?
N8 Fe6 N3F 172.4(6) . . ?
N8 Fe6 N5F 90.5(5) . . ?
N11 Fe6 Cs1 57.4(4) . . ?
N11 Fe6 N3 95.3(6) . . ?
N11 Fe6 N8 93.2(5) . . ?
N11 Fe6 N1F 172.8(6) . . ?
N11 Fe6 N3F 91.4(5) . . ?
N11 Fe6 N5F 90.8(6) . . ?
N1F Fe6 Cs1 129.6(4) . . ?
N1F Fe6 N5F 82.9(6) . . ?
N3F Fe6 Cs1 128.1(4) . . ?
N3F Fe6 N1F 84.5(5) . . ?
N3F Fe6 N5F 83.3(5) . . ?
N5F Fe6 Cs1 131.3(4) . . ?
C10 Fe7 N1G 175.8(7) . . ?
C10 Fe7 N3G 91.8(7) . . ?
C10 Fe7 N5G 89.3(7) . . ?
C11 Fe7 C10 91.0(8) . . ?
C11 Fe7 N1G 92.9(7) . . ?
C11 Fe7 N3G 90.6(7) . . ?
C11 Fe7 N5G 177.9(7) . . ?
C12 Fe7 C10 90.3(7) . . ?
C12 Fe7 C11 91.5(7) . . ?
C12 Fe7 N1G 91.3(7) . . ?
C12 Fe7 N3G 177.0(7) . . ?
C12 Fe7 N5G 90.6(7) . . ?
N1G Fe7 N3G 86.4(7) . . ?
N1G Fe7 N5G 86.8(6) . . ?
N3G Fe7 N5G 87.3(6) . . ?
N6 Fe8 Cs1 56.5(4) . . ?
N6 Fe8 N9 93.1(5) . . ?
N6 Fe8 N1H 90.4(5) . . ?
N6 Fe8 N3H 172.7(5) . . ?
N6 Fe8 N5H 91.5(5) . . ?
N9 Fe8 Cs1 58.8(3) . . ?
N9 Fe8 N1H 89.7(5) . . ?
N9 Fe8 N3H 91.5(5) . . ?
N9 Fe8 N5H 172.8(5) . . ?
N12 Fe8 Cs1 56.6(4) . . ?
N12 Fe8 N6 94.3(5) . . ?
N12 Fe8 N9 93.2(5) . . ?
N12 Fe8 N1H 174.3(6) . . ?
N12 Fe8 N3H 91.0(5) . . ?
N12 Fe8 N5H 92.0(5) . . ?
N1H Fe8 Cs1 129.0(4) . . ?
N3H Fe8 Cs1 130.8(4) . . ?
N3H Fe8 N1H 84.0(5) . . ?
N5H Fe8 Cs1 128.4(4) . . ?
N5H Fe8 N1H 84.7(5) . . ?
N5H Fe8 N3H 83.4(6) . . ?
Fe2 N1 Cs1 96.5(6) . . ?
C1 N1 Cs1 87.8(11) . . ?
C1 N1 Fe2 173.1(14) . . ?
Fe4 N2 Cs1 97.0(5) . . ?
C2 N2 Cs1 82.0(11) . . ?
C2 N2 Fe4 177.6(13) . . ?
Fe6 N3 Cs1 96.2(5) . . ?
C3 N3 Cs1 86.7(12) . . ?
C3 N3 Fe6 176.9(15) . . ?
Fe2 N4 Cs1 93.7(5) . . ?
C4 N4 Cs1 84.2(10) . . ?
C4 N4 Fe2 178.0(13) . . ?
Fe4 N5 Cs1 96.7(5) . . ?
C5 N5 Cs1 82.0(11) . . ?
C5 N5 Fe4 178.6(14) . . ?
Fe8 N6 Cs1 95.8(4) . . ?
C6 N6 Cs1 82.8(10) . . ?
C6 N6 Fe8 178.5(13) . . ?
Fe4 N7 Cs1 93.6(5) . . ?
C7 N7 Cs1 85.6(12) . . ?
C7 N7 Fe4 179.3(17) . . ?
Fe6 N8 Cs1 93.0(5) . . ?
C8 N8 Cs1 83.1(9) . . ?
C8 N8 Fe6 175.8(13) . . ?
Fe8 N9 Cs1 93.1(4) . . ?
C9 N9 Cs1 83.6(11) . . ?
C9 N9 Fe8 176.4(13) . . ?
Fe2 N10 Cs1 95.0(5) . . ?
C10 N10 Cs1 89.6(12) . . ?
C10 N10 Fe2 175.3(15) . . ?
Fe6 N11 Cs1 95.2(5) . . ?
C11 N11 Cs1 86.9(11) . . ?
C11 N11 Fe6 177.7(14) . . ?
Fe8 N12 Cs1 95.9(5) . . ?
C12 N12 Cs1 87.2(10) . . ?
C12 N12 Fe8 176.9(13) . . ?
Fe1 C1 Cs1 102.8(6) . . ?
N1 C1 Cs1 72.3(11) . . ?
N1 C1 Fe1 173.5(15) . . ?
Fe1 C2 Cs1 102.9(8) . . ?
N2 C2 Cs1 78.4(11) . . ?
N2 C2 Fe1 176.8(16) . . ?
Fe1 C3 Cs1 99.3(6) . . ?
N3 C3 Cs1 75.6(12) . . ?
N3 C3 Fe1 174.2(16) . . ?
Fe3 C4 Cs1 102.6(6) . . ?
N4 C4 Cs1 77.5(10) . . ?
N4 C4 Fe3 179.7(16) . . ?
Fe3 C5 Cs1 101.2(6) . . ?
N5 C5 Cs1 79.3(11) . . ?
N5 C5 Fe3 179.4(16) . . ?
Fe3 C6 Cs1 100.6(6) . . ?
N6 C6 Cs1 78.7(10) . . ?
N6 C6 Fe3 178.5(15) . . ?
Fe5 C7 Cs1 101.4(7) . . ?
N7 C7 Cs1 76.8(11) . . ?
N7 C7 Fe5 178.1(17) . . ?
Fe5 C8 Cs1 102.8(6) . . ?
N8 C8 Cs1 77.9(9) . . ?
N8 C8 Fe5 177.0(15) . . ?
Fe5 C9 Cs1 101.9(6) . . ?
N9 C9 Cs1 79.1(10) . . ?
N9 C9 Fe5 178.6(15) . . ?
Fe7 C10 Cs1 102.8(7) . . ?
N10 C10 Cs1 71.9(11) . . ?
N10 C10 Fe7 174.6(16) . . ?
Fe7 C11 Cs1 99.0(7) . . ?
N11 C11 Cs1 75.0(11) . . ?
N11 C11 Fe7 173.9(16) . . ?
Fe7 C12 Cs1 99.6(6) . . ?
N12 C12 Cs1 74.4(10) . . ?
N12 C12 Fe7 174.0(14) . . ?
C3A N2A B1A 138(2) . . ?
C3A N2A N1AA 100.4(19) . . ?
N1AA N2A B1A 121.9(18) . . ?
N4A N3A Fe1 118.1(14) . . ?
C4A N3A Fe1 133.7(15) . . ?
C4A N3A N4A 108.0(17) . . ?
N3A N4A B1A 119.4(19) . . ?
C6A N4A N3A 104.4(19) . . ?
C6A N4A B1A 136(2) . . ?
N6A N5A Fe1 121.3(13) . . ?
C7A N5A Fe1 133.1(15) . . ?
C7A N5A N6A 105.6(17) . . ?
N5A N6A B1A 117.5(19) . . ?
C9A N6A N5A 108(2) . . ?
C9A N6A B1A 134(3) . . ?
C2A C1A N1AA 119(2) . . ?
C1A C2A C3A 98(2) . . ?
N2A C3A C2A 115(2) . . ?
C5A C4A N3A 114(2) . . ?
C4A C5A C6A 103(3) . . ?
N4A C6A C5A 111(2) . . ?
C8A C7A N5A 122(3) . . ?
C7A C8A C9A 94(3) . . ?
N6A C9A C8A 111(3) . . ?
N2A B1A N4A 106(2) . . ?
N2A B1A N6A 108(2) . . ?
N6A B1A N4A 109.2(19) . . ?
N2A N1AA Fe1 116.5(13) . . ?
C1A N1AA Fe1 136.1(16) . . ?
C1A N1AA N2A 107.4(16) . . ?
N2B N1B Fe2 117.8(10) . . ?
C1B N1B Fe2 135.9(12) . . ?
C1B N1B N2B 106.3(14) . . ?
N1B N2B B1B 124.8(14) . . ?
C3B N2B N1B 108.4(14) . . ?
C3B N2B B1B 126.7(15) . . ?
N4B N3B Fe2 122.5(12) . . ?
C4B N3B Fe2 131.2(13) . . ?
C4B N3B N4B 106.2(15) . . ?
N3B N4B B1B 118.0(15) . . ?
C6B N4B N3B 111.4(17) . . ?
C6B N4B B1B 130.5(17) . . ?
N6B N5B Fe2 121.0(11) . . ?
C7B N5B Fe2 133.2(13) . . ?
C7B N5B N6B 105.5(15) . . ?
N5B N6B B1B 119.2(15) . . ?
C9B N6B N5B 109.5(15) . . ?
C9B N6B B1B 131.3(16) . . ?
N8B N7B B1B 118.0(17) . . ?
C12B N7B N8B 109.0(16) . . ?
C12B N7B B1B 127.3(19) . . ?
C11B N8B N7B 103(2) . . ?
N1B C1B C2B 113.1(17) . . ?
C1B C2B C3B 104.0(17) . . ?
N2B C3B C2B 107.9(16) . . ?
N3B C4B C5B 110(2) . . ?
C6B C5B C4B 105(2) . . ?
N4B C6B C5B 107(2) . . ?
N5B C7B C8B 113(2) . . ?
C7B C8B C9B 106(2) . . ?
N6B C9B C8B 106.1(19) . . ?
C12B C10B C11B 103(2) . . ?
N8B C11B C10B 114(2) . . ?
N7B C12B C10B 111(2) . . ?
N2B B1B N4B 107.6(17) . . ?
N2B B1B N6B 107.7(16) . . ?
N6B B1B N4B 103.4(14) . . ?
N7B B1B N2B 110.5(16) . . ?
N7B B1B N4B 113.4(17) . . ?
N7B B1B N6B 113.8(18) . . ?
N2C N1C Fe3 120.5(12) . . ?
C1C N1C Fe3 134.2(13) . . ?
C1C N1C N2C 105.3(16) . . ?
N1C N2C C3C 112.8(16) . . ?
N1C N2C B1C 117.7(15) . . ?
C3C N2C B1C 129.4(16) . . ?
N4C N3C Fe3 118.4(9) . . ?
C4C N3C Fe3 133.8(11) . . ?
C4C N3C N4C 107.8(12) . . ?
N3C N4C B1C 118.7(13) . . ?
C6C N4C N3C 108.0(13) . . ?
C6C N4C B1C 133.3(15) . . ?
N6C N5C Fe3 121.7(11) . . ?
C7C N5C Fe3 133.5(13) . . ?
C7C N5C N6C 104.9(15) . . ?
N5C N6C C9C 109.9(14) . . ?
N5C N6C B1C 116.0(14) . . ?
C9C N6C B1C 134.0(15) . . ?
N1C C1C C2C 110.9(19) . . ?
C1C C2C C3C 109(2) . . ?
N2C C3C C2C 102.0(18) . . ?
N3C C4C C5C 113.0(16) . . ?
C4C C5C C6C 101.2(15) . . ?
N4C C6C C5C 109.9(16) . . ?
N5C C7C C8C 113.2(18) . . ?
C9C C8C C7C 104.4(18) . . ?
C8C C9C N6C 107.6(17) . . ?
N4C B1C N2C 108.1(15) . . ?
N4C B1C N6C 108.4(15) . . ?
N6C B1C N2C 108.7(15) . . ?
N2D N1D Fe4 118.8(11) . . ?
C1D N1D Fe4 135.0(14) . . ?
C1D N1D N2D 106.1(16) . . ?
N1D N2D B1D 123.3(15) . . ?
C3D N2D N1D 107.3(17) . . ?
C3D N2D B1D 129.4(19) . . ?
N4D N3D Fe4 123.0(11) . . ?
C4D N3D Fe4 129.8(15) . . ?
C4D N3D N4D 107.1(17) . . ?
N3D N4D B1D 121.2(15) . . ?
C6D N4D N3D 110.2(17) . . ?
C6D N4D B1D 128.0(18) . . ?
N6D N5D Fe4 122.9(11) . . ?
N6D N5D C7D 105.4(15) . . ?
C7D N5D Fe4 131.1(13) . . ?
N5D N6D B1D 121.2(15) . . ?
C9D N6D N5D 109.0(16) . . ?
C9D N6D B1D 129.7(18) . . ?
N8D N7D B1D 126(2) . . ?
C10D N7D N8D 99(2) . . ?
C10D N7D B1D 134(2) . . ?
C12D N8D N7D 116(3) . . ?
N1D C1D C2D 109(2) . . ?
C3D C2D C1D 107(2) . . ?
C2D C3D N2D 110(2) . . ?
N3D C4D C5D 108(2) . . ?
C6D C5D C4D 105(2) . . ?
N4D C6D C5D 110(2) . . ?
C8D C7D N5D 109(2) . . ?
C9D C8D C7D 106(2) . . ?
N6D C9D C8D 110(2) . . ?
C11D C10D N7D 113(3) . . ?
C10D C11D C12D 111(3) . . ?
C11D C12D N8D 100(3) . . ?
N4D B1D N2D 104.3(16) . . ?
N6D B1D N2D 104.4(15) . . ?
N6D B1D N4D 105.3(15) . . ?
N7D B1D N2D 109.4(16) . . ?
N7D B1D N4D 114.9(17) . . ?
N7D B1D N6D 117.4(18) . . ?
N2E N1E Fe5 119.0(10) . . ?
C1E N1E Fe5 135.3(12) . . ?
C1E N1E N2E 105.6(13) . . ?
N1E N2E B1E 118.9(13) . . ?
C3E N2E N1E 106.5(14) . . ?
C3E N2E B1E 134.6(16) . . ?
N4E N3E Fe5 120.4(12) . . ?
C4E N3E Fe5 137.0(13) . . ?
C4E N3E N4E 102.5(14) . . ?
N3E N4E B1E 114.8(14) . . ?
C6E N4E N3E 108.6(16) . . ?
C6E N4E B1E 136.6(17) . . ?
N6E N5E Fe5 117.1(12) . . ?
C7E N5E Fe5 136.5(14) . . ?
C7E N5E N6E 106.4(15) . . ?
N5E N6E B1E 121.0(16) . . ?
C9E N6E N5E 107.7(16) . . ?
C9E N6E B1E 131.3(17) . . ?
N1E C1E C2E 111.3(16) . . ?
C3E C2E C1E 104.6(16) . . ?
N2E C3E C2E 111.6(17) . . ?
N3E C4E C5E 114.8(18) . . ?
C6E C5E C4E 99(2) . . ?
N4E C6E C5E 115(2) . . ?
N5E C7E C8E 113(2) . . ?
C7E C8E C9E 104(2) . . ?
N6E C9E C8E 109.1(18) . . ?
N2E B1E N4E 107.1(17) . . ?
N6E B1E N2E 108.9(17) . . ?
N6E B1E N4E 108.1(15) . . ?
N2F N1F Fe6 125.0(11) . . ?
C1F N1F Fe6 132.0(13) . . ?
C1F N1F N2F 103.0(15) . . ?
N1F N2F B1F 114.8(14) . . ?
C3F N2F N1F 110.6(15) . . ?
C3F N2F B1F 134.6(16) . . ?
N4F N3F Fe6 119.0(10) . . ?
N4F N3F C4F 109.0(13) . . ?
C4F N3F Fe6 132.0(11) . . ?
N3F N4F C6F 108.1(13) . . ?
N3F N4F B1F 122.5(14) . . ?
C6F N4F B1F 129.4(15) . . ?
N6F N5F Fe6 120.8(11) . . ?
C7F N5F Fe6 132.4(13) . . ?
C7F N5F N6F 105.3(15) . . ?
N5F N6F B1F 117.0(14) . . ?
C9F N6F N5F 108.6(14) . . ?
C9F N6F B1F 132.6(15) . . ?
N8F N7F B1F 119.2(17) . . ?
C12F N7F N8F 113.7(16) . . ?
C12F N7F B1F 126.6(18) . . ?
N7F N8F C11F 105.7(18) . . ?
N1F C1F C2F 115.0(19) . . ?
C3F C2F C1F 101.0(19) . . ?
N2F C3F C2F 110.3(19) . . ?
N3F C4F C5F 105.5(14) . . ?
C6F C5F C4F 106.4(16) . . ?
C5F C6F N4F 110.7(17) . . ?
N5F C7F C8F 114.0(19) . . ?
C7F C8F C9F 104.7(18) . . ?
N6F C9F C8F 107.2(18) . . ?
C11F C10F C12F 111(2) . . ?
C10F C11F N8F 107(2) . . ?
N7F C12F C10F 102.5(19) . . ?
N2F B1F N4F 112.2(16) . . ?
N2F B1F N6F 108.8(15) . . ?
N2F B1F N7F 115.1(16) . . ?
N4F B1F N6F 105.6(15) . . ?
N4F B1F N7F 106.3(15) . . ?
N6F B1F N7F 108.4(16) . . ?
N2G N1G Fe7 121.5(13) . . ?
C1G N1G Fe7 135.9(15) . . ?
C1G N1G N2G 102.6(17) . . ?
N1G N2G B1G 118.3(17) . . ?
C3G N2G N1G 113.7(19) . . ?
C3G N2G B1G 128(2) . . ?
N4G N3G Fe7 119.3(13) . . ?
C4G N3G Fe7 133.3(15) . . ?
C4G N3G N4G 107.3(16) . . ?
N3G N4G B1G 121.7(16) . . ?
C6G N4G N3G 104.6(18) . . ?
C6G N4G B1G 132.7(19) . . ?
N6G N5G Fe7 121.6(12) . . ?
N6G N5G C7G 107.1(15) . . ?
C7G N5G Fe7 131.2(13) . . ?
N5G N6G C9G 111.1(18) . . ?
N5G N6G B1G 120.2(17) . . ?
C9G N6G B1G 128.7(19) . . ?
N1G C1G C2G 112(2) . . ?
C1G C2G C3G 105(2) . . ?
N2G C3G C2G 106(2) . . ?
C5G C4G N3G 111(2) . . ?
C4G C5G C6G 104(2) . . ?
N4G C6G C5G 112(2) . . ?
C8G C7G N5G 109.6(18) . . ?
C7G C8G C9G 108(2) . . ?
N6G C9G C8G 104(2) . . ?
N4G B1G N2G 103.0(18) . . ?
N4G B1G N6G 108.4(19) . . ?
N6G B1G N2G 104.0(15) . . ?
N2H N1H Fe8 119.9(10) . . ?
C1H N1H Fe8 129.8(12) . . ?
C1H N1H N2H 110.2(14) . . ?
N1H N2H C3H 103.9(14) . . ?
N1H N2H B1H 118.8(13) . . ?
C3H N2H B1H 137.1(15) . . ?
N4H N3H Fe8 121.0(10) . . ?
C4H N3H Fe8 131.7(13) . . ?
C4H N3H N4H 106.3(15) . . ?
N3H N4H B1H 118.8(13) . . ?
C6H N4H N3H 109.7(15) . . ?
C6H N4H B1H 131.0(16) . . ?
N6H N5H Fe8 120.3(11) . . ?
C7H N5H Fe8 134.0(13) . . ?
C7H N5H N6H 105.2(14) . . ?
N5H N6H B1H 120.9(14) . . ?
C9H N6H N5H 110.7(14) . . ?
C9H N6H B1H 128.4(15) . . ?
N8H N7H B1H 116.3(15) . . ?
C12H N7H N8H 108.6(16) . . ?
C12H N7H B1H 130.4(16) . . ?
C10H N8H N7H 102.9(18) . . ?
N1H C1H C2H 109.1(16) . . ?
C3H C2H C1H 106.9(17) . . ?
C2H C3H N2H 109.7(17) . . ?
N3H C4H C5H 111.8(19) . . ?
C6H C5H C4H 105.2(18) . . ?
N4H C6H C5H 106.8(18) . . ?
N5H C7H C8H 110.8(17) . . ?
C9H C8H C7H 103.9(17) . . ?
N6H C9H C8H 108.8(17) . . ?
N8H C10H C11H 113(2) . . ?
C12H C11H C10H 104(2) . . ?
N7H C12H C11H 111(2) . . ?
N2H B1H N4H 109.4(14) . . ?
N2H B1H N6H 108.4(15) . . ?
N2H B1H N7H 115.7(15) . . ?
N6H B1H N4H 107.1(14) . . ?
N6H B1H N7H 109.1(14) . . ?
N7H B1H N4H 106.8(14) . . ?
N14 Cs2 N15 72.2(3) . . ?
N14 Cs2 N16 91.2(3) . . ?
N14 Cs2 N18 121.3(3) . . ?
N14 Cs2 N19 49.7(3) . . ?
N14 Cs2 N20 92.8(3) . . ?
N14 Cs2 N21 122.2(3) . . ?
N14 Cs2 C14 18.4(3) . . ?
N14 Cs2 C17 64.9(4) . . ?
N14 Cs2 C19 66.2(4) . . ?
N14 Cs2 C21 108.5(4) . . ?
N15 Cs2 N18 164.4(3) . . ?
N15 Cs2 N20 47.8(3) . . ?
N16 Cs2 N15 117.6(3) . . ?
N16 Cs2 N18 72.2(3) . . ?
N16 Cs2 N20 162.0(3) . . ?
N16 Cs2 N21 120.0(3) . . ?
N16 Cs2 C14 89.2(3) . . ?
N16 Cs2 C17 59.2(3) . . ?
N16 Cs2 C21 136.2(4) . . ?
N17 Cs2 N14 50.1(3) . . ?
N17 Cs2 N15 122.2(3) . . ?
N17 Cs2 N16 72.2(3) . . ?
N17 Cs2 N18 71.4(3) . . ?
N17 Cs2 N19 49.9(3) . . ?
N17 Cs2 N20 123.0(3) . . ?
N17 Cs2 N21 92.1(3) . . ?
N17 Cs2 C14 66.4(4) . . ?
N17 Cs2 C17 17.3(3) . . ?
N17 Cs2 C19 66.2(4) . . ?
N17 Cs2 C21 90.8(3) . . ?
N18 Cs2 N20 119.8(3) . . ?
N19 Cs2 N15 92.3(3) . . ?
N19 Cs2 N16 121.8(3) . . ?
N19 Cs2 N18 92.0(3) . . ?
N19 Cs2 N20 73.3(3) . . ?
N19 Cs2 N21 72.7(3) . . ?
N19 Cs2 C14 65.2(4) . . ?
N19 Cs2 C17 64.9(4) . . ?
N19 Cs2 C19 19.0(3) . . ?
N19 Cs2 C21 59.3(3) . . ?
N21 Cs2 N15 119.5(3) . . ?
N21 Cs2 N18 48.2(3) . . ?
N21 Cs2 N20 71.9(3) . . ?
N21 Cs2 C14 137.3(3) . . ?
N21 Cs2 C21 18.0(3) . . ?
C14 Cs2 N15 57.6(4) . . ?
C14 Cs2 N18 137.3(4) . . ?
C14 Cs2 N20 89.1(3) . . ?
C14 Cs2 C21 121.1(4) . . ?
C17 Cs2 N15 136.7(4) . . ?
C17 Cs2 N18 58.2(4) . . ?
C17 Cs2 N20 137.8(4) . . ?
C17 Cs2 N21 89.7(3) . . ?
C17 Cs2 C14 79.2(4) . . ?
C17 Cs2 C21 93.8(4) . . ?
C19 Cs2 N15 89.8(4) . . ?
C19 Cs2 N16 138.1(4) . . ?
C19 Cs2 N18 89.4(3) . . ?
C19 Cs2 N20 58.9(4) . . ?
C19 Cs2 N21 58.1(4) . . ?
C19 Cs2 C14 79.3(4) . . ?
C19 Cs2 C17 79.0(4) . . ?
C19 Cs2 C21 42.4(4) . . ?
C21 Cs2 N15 105.7(4) . . ?
C21 Cs2 N18 64.1(4) . . ?
C21 Cs2 N20 58.2(4) . . ?
C13 Fe9 C14 90.9(7) . . ?
C13 Fe9 N1I 91.3(7) . . ?
C13 Fe9 N3I 93.6(6) . . ?
C13 Fe9 N5I 178.6(7) . . ?
C14 Fe9 N1I 92.6(7) . . ?
C14 Fe9 N3I 175.3(6) . . ?
C14 Fe9 N5I 89.6(6) . . ?
C15 Fe9 C13 89.6(8) . . ?
C15 Fe9 C14 87.9(8) . . ?
C15 Fe9 N1I 179.0(9) . . ?
C15 Fe9 N3I 93.4(7) . . ?
C15 Fe9 N5I 91.7(8) . . ?
N3I Fe9 N1I 86.1(6) . . ?
N3I Fe9 N5I 85.9(6) . . ?
N5I Fe9 N1I 87.4(6) . . ?
N13 Fe10 Cs2 57.7(4) . . ?
N13 Fe10 N1J 92.4(5) . . ?
N13 Fe10 N3J 173.4(5) . . ?
N13 Fe10 N5J 91.2(5) . . ?
N16 Fe10 Cs2 55.5(4) . . ?
N16 Fe10 N13 95.2(5) . . ?
N16 Fe10 N22 92.2(5) . . ?
N16 Fe10 N1J 92.4(5) . . ?
N16 Fe10 N3J 89.8(5) . . ?
N16 Fe10 N5J 172.4(6) . . ?
N22 Fe10 Cs2 59.1(3) . . ?
N22 Fe10 N13 93.8(5) . . ?
N22 Fe10 N1J 171.9(5) . . ?
N22 Fe10 N3J 90.3(5) . . ?
N22 Fe10 N5J 91.4(5) . . ?
N1J Fe10 Cs2 128.9(3) . . ?
N1J Fe10 N3J 83.1(5) . . ?
N3J Fe10 Cs2 128.9(4) . . ?
N5J Fe10 Cs2 131.8(4) . . ?
N5J Fe10 N1J 83.3(5) . . ?
N5J Fe10 N3J 83.5(6) . . ?
C16 Fe11 C17 89.8(7) . . ?
C16 Fe11 N1K 176.5(6) . . ?
C16 Fe11 N3K 92.6(6) . . ?
C16 Fe11 N5K 89.9(6) . . ?
C17 Fe11 N1K 91.3(6) . . ?
C17 Fe11 N3K 177.5(7) . . ?
C17 Fe11 N5K 91.3(6) . . ?
C18 Fe11 C16 91.4(7) . . ?
C18 Fe11 C17 88.9(7) . . ?
C18 Fe11 N1K 91.9(7) . . ?
C18 Fe11 N3K 91.5(7) . . ?
C18 Fe11 N5K 178.7(7) . . ?
N1K Fe11 N5K 86.8(6) . . ?
N3K Fe11 N1K 86.2(6) . . ?
N3K Fe11 N5K 88.3(6) . . ?
N14 Fe12 Cs2 56.6(4) . . ?
N14 Fe12 N17 92.8(5) . . ?
N14 Fe12 N1L 174.3(5) . . ?
N14 Fe12 N3L 90.2(5) . . ?
N14 Fe12 N5L 91.8(5) . . ?
N17 Fe12 Cs2 56.6(4) . . ?
N17 Fe12 N1L 90.5(5) . . ?
N17 Fe12 N3L 91.0(5) . . ?
N17 Fe12 N5L 173.6(6) . . ?
N19 Fe12 Cs2 57.4(4) . . ?
N19 Fe12 N14 93.0(5) . . ?
N19 Fe12 N17 93.1(5) . . ?
N19 Fe12 N1L 91.4(5) . . ?
N19 Fe12 N3L 174.7(5) . . ?
N19 Fe12 N5L 91.1(5) . . ?
N1L Fe12 Cs2 129.0(4) . . ?
N1L Fe12 N5L 84.6(5) . . ?
N3L Fe12 Cs2 127.9(4) . . ?
N3L Fe12 N1L 85.2(5) . . ?
N3L Fe12 N5L 84.5(5) . . ?
N5L Fe12 Cs2 129.8(4) . . ?
C19 Fe13 C20 91.3(7) . . ?
C19 Fe13 C21 87.8(7) . . ?
C19 Fe13 N1M 89.7(6) . . ?
C19 Fe13 N3M 177.2(7) . . ?
C19 Fe13 N5M 91.4(6) . . ?
C20 Fe13 N1M 177.6(6) . . ?
C20 Fe13 N3M 91.5(6) . . ?
C20 Fe13 N5M 91.0(6) . . ?
C21 Fe13 C20 91.4(7) . . ?
C21 Fe13 N1M 90.9(6) . . ?
C21 Fe13 N3M 92.9(6) . . ?
C21 Fe13 N5M 177.5(6) . . ?
N3M Fe13 N1M 87.5(5) . . ?
N3M Fe13 N5M 87.8(6) . . ?
N5M Fe13 N1M 86.7(5) . . ?
N15 Fe14 Cs2 56.7(4) . . ?
N15 Fe14 N1N 174.3(6) . . ?
N15 Fe14 N3N 92.8(6) . . ?
N15 Fe14 N5N 92.1(6) . . ?
N20 Fe14 Cs2 57.1(4) . . ?
N20 Fe14 N15 93.5(5) . . ?
N20 Fe14 N23 93.9(6) . . ?
N20 Fe14 N1N 90.3(5) . . ?
N20 Fe14 N3N 91.9(6) . . ?
N20 Fe14 N5N 172.7(6) . . ?
N23 Fe14 Cs2 57.6(4) . . ?
N23 Fe14 N15 92.7(5) . . ?
N23 Fe14 N1N 91.4(5) . . ?
N23 Fe14 N3N 171.8(6) . . ?
N23 Fe14 N5N 90.6(6) . . ?
N1N Fe14 Cs2 129.1(4) . . ?
N3N Fe14 Cs2 130.5(4) . . ?
N3N Fe14 N1N 82.8(6) . . ?
N5N Fe14 Cs2 130.2(4) . . ?
N5N Fe14 N1N 83.8(6) . . ?
N5N Fe14 N3N 83.1(6) . . ?
C22 Fe15 C23 91.2(7) . . ?
C22 Fe15 C24 90.3(7) . . ?
C22 Fe15 N1O 91.2(7) . . ?
C22 Fe15 N3O 91.1(7) . . ?
C22 Fe15 N5O 177.8(6) . . ?
C23 Fe15 N1O 177.6(6) . . ?
C23 Fe15 N3O 91.6(6) . . ?
C23 Fe15 N5O 90.4(6) . . ?
C24 Fe15 C23 89.3(7) . . ?
C24 Fe15 N1O 90.4(6) . . ?
C24 Fe15 N3O 178.3(6) . . ?
C24 Fe15 N5O 91.3(6) . . ?
N3O Fe15 N1O 88.8(6) . . ?
N5O Fe15 N1O 87.2(5) . . ?
N5O Fe15 N3O 87.3(6) . . ?
N18 Fe16 Cs2 57.0(4) . . ?
N18 Fe16 N24 91.6(5) . . ?
N18 Fe16 N1P 93.4(5) . . ?
N18 Fe16 N3P 92.4(6) . . ?
N18 Fe16 N5P 174.2(6) . . ?
N21 Fe16 Cs2 56.2(4) . . ?
N21 Fe16 N18 94.0(5) . . ?
N21 Fe16 N24 93.5(5) . . ?
N21 Fe16 N1P 90.4(5) . . ?
N21 Fe16 N3P 171.4(6) . . ?
N21 Fe16 N5P 91.0(5) . . ?
N24 Fe16 Cs2 57.6(4) . . ?
N24 Fe16 N1P 173.4(5) . . ?
N24 Fe16 N3P 92.0(6) . . ?
N24 Fe16 N5P 91.0(5) . . ?
N1P Fe16 Cs2 129.0(4) . . ?
N1P Fe16 N5P 83.6(5) . . ?
N3P Fe16 Cs2 132.3(4) . . ?
N3P Fe16 N1P 83.5(6) . . ?
N3P Fe16 N5P 82.3(5) . . ?
N5P Fe16 Cs2 128.6(4) . . ?
Fe10 N13 Cs2 94.9(4) . . ?
C13 N13 Cs2 86.1(10) . . ?
C13 N13 Fe10 178.3(13) . . ?
Fe12 N14 Cs2 94.3(4) . . ?
C14 N14 Cs2 87.9(11) . . ?
C14 N14 Fe12 176.6(14) . . ?
Fe14 N15 Cs2 95.4(5) . . ?
C15 N15 Cs2 82.2(12) . . ?
C15 N15 Fe14 177.3(15) . . ?
Fe10 N16 Cs2 97.5(5) . . ?
C16 N16 Cs2 83.8(9) . . ?
C16 N16 Fe10 178.5(12) . . ?
Fe12 N17 Cs2 94.2(5) . . ?
C17 N17 Cs2 88.1(12) . . ?
C17 N17 Fe12 177.6(15) . . ?
Fe16 N18 Cs2 94.9(5) . . ?
C18 N18 Cs2 84.7(11) . . ?
C18 N18 Fe16 179.1(15) . . ?
Fe12 N19 Cs2 93.6(4) . . ?
C19 N19 Cs2 83.3(10) . . ?
C19 N19 Fe12 176.8(13) . . ?
Fe14 N20 Cs2 95.2(5) . . ?
C20 N20 Cs2 85.7(11) . . ?
C20 N20 Fe14 177.8(15) . . ?
Fe16 N21 Cs2 96.2(4) . . ?
C21 N21 Cs2 81.8(10) . . ?
C21 N21 Fe16 177.8(13) . . ?
Fe10 N22 Cs2 93.6(4) . . ?
C22 N22 Cs2 82.4(10) . . ?
C22 N22 Fe10 175.7(13) . . ?
Fe14 N23 Cs2 94.5(4) . . ?
C23 N23 Cs2 84.5(11) . . ?
C23 N23 Fe14 176.6(14) . . ?
Fe16 N24 Cs2 94.2(4) . . ?
C24 N24 Cs2 84.4(11) . . ?
C24 N24 Fe16 178.5(13) . . ?
Fe9 C13 Cs2 98.7(6) . . ?
N13 C13 Cs2 76.0(10) . . ?
N13 C13 Fe9 174.6(14) . . ?
Fe9 C14 Cs2 103.2(6) . . ?
N14 C14 Cs2 73.7(10) . . ?
N14 C14 Fe9 175.5(15) . . ?
Fe9 C15 Cs2 104.0(9) . . ?
N15 C15 Cs2 78.4(11) . . ?
N15 C15 Fe9 177.4(19) . . ?
Fe11 C16 Cs2 101.1(6) . . ?
N16 C16 Cs2 77.7(10) . . ?
N16 C16 Fe11 178.6(14) . . ?
Fe11 C17 Cs2 101.1(6) . . ?
N17 C17 Cs2 74.6(12) . . ?
N17 C17 Fe11 175.5(17) . . ?
Fe11 C18 Cs2 99.7(7) . . ?
N18 C18 Cs2 76.9(11) . . ?
N18 C18 Fe11 176.5(16) . . ?
Fe13 C19 Cs2 103.2(6) . . ?
N19 C19 Cs2 77.7(10) . . ?
N19 C19 Fe13 177.9(16) . . ?
Fe13 C20 Cs2 96.8(6) . . ?
N20 C20 Cs2 77.0(11) . . ?
N20 C20 Fe13 173.2(15) . . ?
Fe13 C21 Cs2 100.4(6) . . ?
N21 C21 Cs2 80.2(10) . . ?
N21 C21 Fe13 178.5(15) . . ?
Fe15 C22 Cs2 100.8(6) . . ?
N22 C22 Cs2 79.6(10) . . ?
N22 C22 Fe15 178.8(18) . . ?
Fe15 C23 Cs2 100.4(6) . . ?
N23 C23 Cs2 78.2(11) . . ?
N23 C23 Fe15 175.1(15) . . ?
Fe15 C24 Cs2 101.2(6) . . ?
N24 C24 Cs2 78.1(10) . . ?
N24 C24 Fe15 178.1(15) . . ?
N2I N1I Fe9 119.1(14) . . ?
N2I N1I C1I 109.1(16) . . ?
C1I N1I Fe9 131.8(15) . . ?
N1I N2I C3I 105.5(19) . . ?
N1I N2I B1I 117.7(18) . . ?
C3I N2I B1I 137(2) . . ?
N4I N3I Fe9 120.7(11) . . ?
N4I N3I C4I 108.7(15) . . ?
C4I N3I Fe9 130.6(13) . . ?
N3I N4I C6I 111.6(18) . . ?
N3I N4I B1I 117.4(17) . . ?
C6I N4I B1I 131(2) . . ?
N6I N5I Fe9 121.2(12) . . ?
N6I N5I C7I 107.0(15) . . ?
C7I N5I Fe9 131.5(14) . . ?
N5I N6I C9I 109.5(17) . . ?
N5I N6I B1I 114.8(17) . . ?
C9I N6I B1I 135(2) . . ?
C2I C1I N1I 112(2) . . ?
C1I C2I C3I 107(2) . . ?
N2I C3I C2I 106.4(19) . . ?
N3I C4I C5I 109(2) . . ?
C4I C5I C6I 106(2) . . ?
N4I C6I C5I 104(2) . . ?
C8I C7I N5I 106(2) . . ?
C9I C8I C7I 114(2) . . ?
C8I C9I N6I 104(2) . . ?
N2I B1I N4I 109(2) . . ?
N2I B1I N6I 111(2) . . ?
N4I B1I N6I 109.2(19) . . ?
N2J N1J Fe10 119.8(9) . . ?
C1J N1J Fe10 133.1(12) . . ?
C1J N1J N2J 107.1(14) . . ?
N1J N2J B1J 122.4(13) . . ?
C3J N2J N1J 109.6(13) . . ?
C3J N2J B1J 127.9(14) . . ?
N4J N3J Fe10 121.9(11) . . ?
C4J N3J Fe10 129.8(13) . . ?
C4J N3J N4J 107.6(15) . . ?
N3J N4J B1J 116.5(13) . . ?
C6J N4J N3J 107.0(14) . . ?
C6J N4J B1J 136.4(15) . . ?
N6J N5J Fe10 122.5(12) . . ?
C7J N5J Fe10 132.8(12) . . ?
C7J N5J N6J 104.1(14) . . ?
N5J N6J C9J 108.9(15) . . ?
N5J N6J B1J 118.2(13) . . ?
C9J N6J B1J 132.7(15) . . ?
N8J N7J C12J 113.8(16) . . ?
N8J N7J B1J 118.3(16) . . ?
C12J N7J B1J 125.9(17) . . ?
N7J N8J C10J 102.4(19) . . ?
N1J C1J C2J 111.4(17) . . ?
C1J C2J C3J 103.3(17) . . ?
N2J C3J C2J 108.5(16) . . ?
N3J C4J C5J 109.1(18) . . ?
C6J C5J C4J 105.8(19) . . ?
N4J C6J C5J 110.4(18) . . ?
N5J C7J C8J 114.0(18) . . ?
C9J C8J C7J 102.9(19) . . ?
C8J C9J N6J 110.1(18) . . ?
C11J C10J N8J 110(2) . . ?
C10J C11J C12J 107(2) . . ?
N7J C12J C11J 106.5(19) . . ?
N2J B1J N6J 107.9(14) . . ?
N2J B1J N7J 108.2(14) . . ?
N4J B1J N2J 110.1(14) . . ?
N4J B1J N6J 106.6(14) . . ?
N4J B1J N7J 112.5(14) . . ?
N6J B1J N7J 111.4(15) . . ?
N2K N1K Fe11 122.1(11) . . ?
C1K N1K Fe11 130.5(14) . . ?
C1K N1K N2K 106.9(15) . . ?
N1K N2K B1K 115.0(15) . . ?
C3K N2K N1K 113.5(17) . . ?
C3K N2K B1K 131.3(18) . . ?
N4K N3K Fe11 119.3(11) . . ?
C4K N3K Fe11 137.7(16) . . ?
C4K N3K N4K 102.8(16) . . ?
N3K N4K B1K 118.3(15) . . ?
C6K N4K N3K 108.6(17) . . ?
C6K N4K B1K 133.1(19) . . ?
N6K N5K Fe11 120.5(11) . . ?
N6K N5K C7K 105.2(14) . . ?
C7K N5K Fe11 134.3(13) . . ?
N5K N6K B1K 116.7(15) . . ?
C9K N6K N5K 109.1(16) . . ?
C9K N6K B1K 134.2(18) . . ?
N1K C1K C2K 105.1(18) . . ?
C3K C2K C1K 106.2(18) . . ?
N2K C3K C2K 108(2) . . ?
N3K C4K C5K 116(2) . . ?
C6K C5K C4K 103(2) . . ?
C5K C6K N4K 110(2) . . ?
C8K C7K N5K 107.5(18) . . ?
C9K C8K C7K 108.0(19) . . ?
C8K C9K N6K 110.1(19) . . ?
N4K B1K N2K 108.6(17) . . ?
N6K B1K N2K 108.6(16) . . ?
N6K B1K N4K 109.4(16) . . ?
N2L N1L Fe12 121.3(11) . . ?
C1L N1L Fe12 132.7(12) . . ?
C1L N1L N2L 105.4(14) . . ?
N1L N2L B1L 117.7(14) . . ?
C3L N2L N1L 108.9(15) . . ?
C3L N2L B1L 132.8(16) . . ?
N4L N3L Fe12 117.9(9) . . ?
C4L N3L Fe12 136.8(12) . . ?
C4L N3L N4L 105.2(13) . . ?
N3L N4L B1L 121.2(13) . . ?
C6L N4L N3L 108.5(13) . . ?
C6L N4L B1L 130.0(14) . . ?
N6L N5L Fe12 120.8(11) . . ?
C7L N5L Fe12 131.4(12) . . ?
C7L N5L N6L 107.5(14) . . ?
N5L N6L B1L 118.7(14) . . ?
C9L N6L N5L 106.8(15) . . ?
C9L N6L B1L 134.5(15) . . ?
N8L N7L B1L 116.1(17) . . ?
C12L N7L N8L 111.5(16) . . ?
C12L N7L B1L 127.8(18) . . ?
C10L N8L N7L 103(2) . . ?
N1L C1L C2L 112.2(18) . . ?
C1L C2L C3L 104(2) . . ?
N2L C3L C2L 108.6(19) . . ?
C5L C4L N3L 112.4(16) . . ?
C4L C5L C6L 105.3(16) . . ?
N4L C6L C5L 108.4(16) . . ?
N5L C7L C8L 112.1(17) . . ?
C7L C8L C9L 104.0(18) . . ?
N6L C9L C8L 109.7(17) . . ?
C11L C10L N8L 112(2) . . ?
C10L C11L C12L 106(2) . . ?
N7L C12L C11L 107(2) . . ?
N4L B1L N2L 106.2(14) . . ?
N6L B1L N2L 107.9(16) . . ?
N6L B1L N4L 111.3(15) . . ?
N6L B1L N7L 114.8(15) . . ?
N7L B1L N2L 111.1(16) . . ?
N7L B1L N4L 105.2(16) . . ?
N2M N1M Fe13 119.1(11) . . ?
C1M N1M Fe13 133.4(12) . . ?
C1M N1M N2M 107.5(14) . . ?
N1M N2M B1M 117.4(15) . . ?
C3M N2M N1M 109.0(16) . . ?
C3M N2M B1M 133.7(17) . . ?
N4M N3M Fe13 119.7(11) . . ?
N4M N3M C4M 107.6(13) . . ?
C4M N3M Fe13 132.6(11) . . ?
N3M N4M C6M 112.2(14) . . ?
N3M N4M B1M 119.0(14) . . ?
C6M N4M B1M 128.8(15) . . ?
N6M N5M Fe13 121.8(11) . . ?
N6M N5M C7M 103.4(14) . . ?
C7M N5M Fe13 134.8(12) . . ?
N5M N6M B1M 116.5(14) . . ?
C9M N6M N5M 110.0(16) . . ?
C9M N6M B1M 133.2(16) . . ?
N1M C1M C2M 107.4(17) . . ?
C3M C2M C1M 109.4(19) . . ?
N2M C3M C2M 106.7(18) . . ?
N3M C4M C5M 108.6(15) . . ?
C6M C5M C4M 105.5(16) . . ?
N4M C6M C5M 105.8(16) . . ?
C8M C7M N5M 113.5(19) . . ?
C7M C8M C9M 103(2) . . ?
N6M C9M C8M 110(2) . . ?
N2M B1M N4M 107.6(15) . . ?
N2M B1M N6M 109.1(15) . . ?
N4M B1M N6M 107.9(15) . . ?
N2N N1N Fe14 119.3(11) . . ?
C1N N1N Fe14 127.5(13) . . ?
C1N N1N N2N 113.1(15) . . ?
N1N N2N C3N 102.6(16) . . ?
N1N N2N B1N 121.7(15) . . ?
C3N N2N B1N 135.3(18) . . ?
N4N N3N Fe14 123.2(12) . . ?
N4N N3N C4N 107.7(16) . . ?
C4N N3N Fe14 128.8(14) . . ?
N3N N4N C6N 110.2(17) . . ?
N3N N4N B1N 118.1(16) . . ?
C6N N4N B1N 131.0(19) . . ?
N6N N5N Fe14 121.5(12) . . ?
C7N N5N Fe14 134.7(14) . . ?
C7N N5N N6N 103.8(16) . . ?
N5N N6N B1N 119.8(16) . . ?
C9N N6N N5N 109.6(18) . . ?
C9N N6N B1N 130.5(19) . . ?
N8N N7N C12N 105(2) . . ?
N8N N7N B1N 130(2) . . ?
C12N N7N B1N 124(2) . . ?
N7N N8N C10N 114(3) . . ?
N1N C1N C2N 106.8(19) . . ?
C3N C2N C1N 104(2) . . ?
C2N C3N N2N 113(2) . . ?
C5N C4N N3N 105(2) . . ?
C6N C5N C4N 113(2) . . ?
C5N C6N N4N 104(2) . . ?
N5N C7N C8N 114(2) . . ?
C9N C8N C7N 101(2) . . ?
N6N C9N C8N 111(2) . . ?
N8N C10N C11N 106(3) . . ?
C12N C11N C10N 106(3) . . ?
C11N C12N N7N 110(3) . . ?
N2N B1N N4N 109.2(18) . . ?
N2N B1N N6N 107.6(17) . . ?
N2N B1N N7N 115.2(19) . . ?
N4N B1N N6N 106.0(17) . . ?
N7N B1N N4N 111.1(18) . . ?
N7N B1N N6N 107.3(17) . . ?
N2O N1O Fe15 120.4(12) . . ?
C1O N1O Fe15 134.2(12) . . ?
C1O N1O N2O 105.4(14) . . ?
N1O N2O B1O 116.7(14) . . ?
C3O N2O N1O 112.0(17) . . ?
C3O N2O B1O 131.3(16) . . ?
N4O N3O Fe15 119.7(11) . . ?
C4O N3O Fe15 134.3(13) . . ?
C4O N3O N4O 105.9(14) . . ?
N3O N4O B1O 117.3(14) . . ?
C6O N4O N3O 108.4(16) . . ?
C6O N4O B1O 134.0(16) . . ?
N6O N5O Fe15 117.8(10) . . ?
C7O N5O Fe15 133.6(11) . . ?
C7O N5O N6O 108.6(13) . . ?
N5O N6O C9O 107.0(13) . . ?
N5O N6O B1O 123.1(14) . . ?
C9O N6O B1O 129.8(14) . . ?
N1O C1O C2O 106.8(18) . . ?
C3O C2O C1O 108(2) . . ?
N2O C3O C2O 107.4(19) . . ?
N3O C4O C5O 112.7(19) . . ?
C6O C5O C4O 103(2) . . ?
N4O C6O C5O 109.9(18) . . ?
N5O C7O C8O 110.7(15) . . ?
C9O C8O C7O 105.5(17) . . ?
C8O C9O N6O 108.3(15) . . ?
N4O B1O N2O 106.1(14) . . ?
N6O B1O N2O 107.3(16) . . ?
N6O B1O N4O 108.6(16) . . ?
N2P N1P Fe16 124.0(10) . . ?
N2P N1P C1P 103.7(14) . . ?
C1P N1P Fe16 130.8(12) . . ?
N1P N2P B1P 115.4(14) . . ?
C3P N2P N1P 110.2(15) . . ?
C3P N2P B1P 133.7(16) . . ?
N4P N3P Fe16 119.9(11) . . ?
C4P N3P Fe16 133.8(14) . . ?
C4P N3P N4P 106.3(14) . . ?
N3P N4P B1P 121.6(14) . . ?
C6P N4P N3P 107.9(15) . . ?
C6P N4P B1P 130.0(17) . . ?
N6P N5P Fe16 120.9(10) . . ?
C7P N5P Fe16 128.6(12) . . ?
C7P N5P N6P 110.0(14) . . ?
N5P N6P C9P 106.7(15) . . ?
N5P N6P B1P 120.3(13) . . ?
C9P N6P B1P 132.2(16) . . ?
N8P N7P C12P 109.0(16) . . ?
N8P N7P B1P 124.9(16) . . ?
C12P N7P B1P 124.5(17) . . ?
C10P N8P N7P 108(2) . . ?
C2P C1P N1P 109.4(18) . . ?
C3P C2P C1P 106.7(19) . . ?
N2P C3P C2P 110.0(19) . . ?
N3P C4P C5P 107.4(19) . . ?
C6P C5P C4P 111(2) . . ?
C5P C6P N4P 107(2) . . ?
N5P C7P C8P 109.0(19) . . ?
C9P C8P C7P 105(2) . . ?
C8P C9P N6P 109(2) . . ?
C11P C10P N8P 111(3) . . ?
C10P C11P C12P 108(2) . . ?
N7P C12P C11P 103(2) . . ?
N4P B1P N2P 106.8(14) . . ?
N6P B1P N2P 108.4(15) . . ?
N6P B1P N4P 108.9(15) . . ?
N6P B1P N7P 114.2(15) . . ?
N7P B1P N2P 110.5(15) . . ?
N7P B1P N4P 107.9(15) . . ?

