# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2203773'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(C8 H5.333 Fe0.167 N O2 Zr0.167)'
_chemical_formula_sum            'C48 H32 Fe N6 O12 Zr'
_chemical_formula_weight         1031.86
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3750 1.7612 '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                   23.216(3)
_cell_length_b                   23.535(3)
_cell_length_c                   26.103(3)
_cell_angle_alpha                95.628(6)
_cell_angle_beta                 90.075(6)
_cell_angle_gamma                90.757(7)
_cell_volume                     14192(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.27
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.8096.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            126750
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         1.479
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25302
_reflns_number_total             48419
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3674
_refine_ls_number_reflns         48419
_refine_ls_number_restraints     5082
_refine_ls_R_factor_all          0.2236
_refine_ls_R_factor_gt           0.1310
_refine_ls_restrained_S_all      1.053
_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)+(0.0500P)²+253.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3409
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7127(15)
 0.2873(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C72(H72), C87(H87), C107(H107), C120(H120), C145(H145),
 C159(H159), C161(H161), C166(H166), C169(H169), C170(H170), C178(H178),
 C181(H181), C185(H185), C186(H186), C205(H205), C226(H226), C242(H242),
 C245(H245), C251(H251), C253(H253), C257(H257), C263(H263), C265(H265),
 C272(H272), C273(H273), C282(H282), C283(H283), C286(H286), C287(H287),
 C288(H288), C2(H2), C34(H34), C54(H54), C59(H59), C69(H69), C97(H97),
 C114(H114), C168(H168), C172(H172), C180(H180), C196(H196), C199(H199),
 C209(H209), C212(H212), C214(H214), C217(H217), C230(H230), C237(H237),
 C240(H240), C252(H252), C254(H254), C256(H256), C258(H258), C259(H259),
 C261(H261), C262(H262), C266(H266), C270(H270), C271(H271), C274(H274),
 C275(H275), C278(H278), C31(H31), C38(H38), C56(H56), C60(H60), C66(H66),
 C81(H81), C86(H86), C89(H89), C95(H95), C96(H96), C112(H112), C116(H116),
 C124(H124), C137(H137), C143(H143), C151(H151), C163(H163), C164(H164),
 C175(H175), C182(H182), C184(H184), C194(H194), C197(H197), C204(H204),
 C207(H207), C210(H210), C231(H231), C233(H233), C236(H236), C248(H248),
 C279(H279), C280(H280), C22(H22), C27(H27), C37(H37), C43(H43), C58(H58),
 C84(H84), C102(H102), C105(H105), C108(H108), C109(H109), C139(H139),
 C140(H140), C141(H141), C142(H142), C150(H150), C153(H153), C167(H167),
 C171(H171), C173(H173), C189(H189), C221(H221), C232(H232), C234(H234),
 C239(H239), C241(H241), C246(H246), C249(H249), C267(H267), C268(H268),
 C276(H276), C277(H277), C284(H284), C3(H3), C14(H14), C17(H17), C28(H28),
 C51(H51), C52(H52), C77(H77), C82(H82), C90(H90), C92(H92), C98(H98),
 C103(H103), C111(H111), C117(H117), C132(H132), C144(H144), C157(H157),
 C160(H160), C162(H162), C191(H191), C192(H192), C201(H201), C203(H203),
 C208(H208), C213(H213), C227(H227), C238(H238), C247(H247), C255(H255),
 C260(H260), C269(H269), C281(H281), C4(H4), C6(H6), C21(H21), C42(H42),
 C44(H44), C55(H55), C57(H57), C63(H63), C78(H78), C85(H85), C104(H104),
 C121(H121), C129(H129), C131(H131), C147(H147), C179(H179), C187(H187),
 C188(H188), C190(H190), C198(H198), C200(H200), C206(H206), C215(H215),
 C220(H220), C223(H223), C224(H224), C225(H225), C243(H243), C244(H244),
 C250(H250), C264(H264), C285(H285)
;
_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
Zr1 Zr 0.41300(8) 0.25451(9) 0.50037(5) 0.0531(5) Uani 1 1 d . U . . .
Fe2 Fe 0.35470(13) 0.25131(15) 0.00047(9) 0.0493(7) Uani 1 1 d . U . . .
O2 O 0.3448(6) 0.1992(6) 0.5128(5) 0.060(3) Uani 1 1 d . U . . .
O5 O 0.4472(6) 0.2845(6) 0.4238(4) 0.047(3) Uani 1 1 d . U . . .
O8 O 0.4401(6) 0.2191(5) -0.4225(4) 0.046(3) Uani 1 1 d . U . . .
O10 O 0.4726(6) 0.1894(5) 0.4774(4) 0.045(3) Uani 1 1 d . U . . .
O14 O 0.3840(6) 0.2910(5) -0.4191(4) 0.047(3) Uani 1 1 d . U . . .
O17 O 0.4826(6) 0.3117(6) 0.5227(5) 0.056(3) Uani 1 1 d . U . . .
O22 O 0.3793(6) 0.2176(5) 0.4191(4) 0.046(3) Uani 1 1 d . U . . .
O45 O 0.5379(7) 0.1254(7) 0.4823(5) 0.068(4) Uani 1 1 d . U . . .
O53 O 0.2841(8) 0.1283(7) 0.5360(5) 0.074(4) Uani 1 1 d . U . . .
O55 O 0.3542(7) 0.3184(6) 0.4855(4) 0.054(3) Uani 1 1 d . U . . .
O57 O 0.5636(8) 0.3628(8) 0.5126(5) 0.083(5) Uani 1 1 d . U . . .
O65 O 0.2749(7) 0.3630(7) 0.4729(5) 0.078(4) Uani 1 1 d . U . . .
N12 N 0.3599(7) 0.2425(7) -0.0714(5) 0.045(3) Uani 1 1 d . U . . .
N16 N 0.3568(7) 0.2589(7) 0.0722(5) 0.050(3) Uani 1 1 d . U . . .
N21 N 0.4107(7) 0.3179(7) 0.0106(5) 0.050(3) Uani 1 1 d . U . . .
N22 N 0.2971(7) 0.1925(7) 0.0147(5) 0.046(3) Uani 1 1 d . U . . .
N28 N 0.2894(7) 0.2969(7) -0.0153(5) 0.045(3) Uani 1 1 d . U . . .
N36 N 0.4197(7) 0.2000(7) -0.0078(5) 0.049(3) Uani 1 1 d . U . . .
C1 C 0.4091(8) 0.2973(8) 0.1495(6) 0.042(3) Uani 1 1 d . U . . .
H1 H 0.437698 0.322464 0.165422 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4284(8) 0.2974(8) 0.3158(6) 0.046(3) Uani 1 1 d . U . . .
H8 H 0.450184 0.327268 0.334160 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3231(8) 0.2716(8) -0.1005(6) 0.043(3) Uani 1 1 d . U . . .
C39 C 0.4136(9) 0.2530(8) 0.3973(6) 0.045(3) Uani 1 1 d . U . . .
C65 C 0.3284(9) 0.2214(9) 0.0993(6) 0.048(3) Uani 1 1 d . U . . .
C68 C 0.4365(9) 0.1875(9) -0.0570(6) 0.050(3) Uani 1 1 d . U . . .
C72 C 0.3327(8) 0.2762(8) -0.1519(6) 0.043(3) Uani 1 1 d . U . . .
H72 H 0.308772 0.299439 -0.170581 0.052 Uiso 1 1 calc R U . . .
C87 C 0.3379(9) 0.2243(9) 0.1537(6) 0.048(3) Uani 1 1 d . U . . .
H87 H 0.314355 0.201067 0.173146 0.058 Uiso 1 1 calc R U . . .
C91 C 0.3773(9) 0.2468(8) -0.1757(6) 0.046(3) Uani 1 1 d . U . . .
C107 C 0.3769(8) 0.2961(8) -0.3103(6) 0.046(3) Uani 1 1 d . U . . .
H107 H 0.363440 0.327901 -0.326438 0.055 Uiso 1 1 calc R U . . .
C110 C 0.2787(8) 0.2989(8) -0.0667(6) 0.046(3) Uani 1 1 d . U . . .
C119 C 0.3783(9) 0.2579(8) 0.1789(6) 0.044(3) Uani 1 1 d . U . . .
C120 C 0.4135(9) 0.2161(8) -0.1461(6) 0.047(3) Uani 1 1 d . U . . .
H120 H 0.445375 0.196169 -0.161547 0.057 Uiso 1 1 calc R U . . .
C126 C 0.4086(9) 0.2551(9) -0.3950(6) 0.049(3) Uani 1 1 d . U . . .
C127 C 0.3905(9) 0.2507(8) -0.2329(6) 0.045(3) Uani 1 1 d . U . . .
C134 C 0.2885(9) 0.1871(9) 0.0659(6) 0.050(3) Uani 1 1 d . U . . .
C136 C 0.4250(9) 0.3325(9) 0.0607(7) 0.051(3) Uani 1 1 d . U . . .
C138 C 0.3964(9) 0.2979(8) 0.0984(6) 0.048(3) Uani 1 1 d . U . . .
C145 C 0.3755(8) 0.2083(8) 0.2589(6) 0.044(3) Uani 1 1 d . U . . .
H145 H 0.356824 0.177045 0.239511 0.053 Uiso 1 1 calc R U . . .
C159 C 0.5333(10) 0.3199(10) 0.5029(8) 0.061(4) Uani 1 1 d . U . . .
H159 H 0.547872 0.290393 0.479125 0.073 Uiso 1 1 calc R U . . .
C161 C 0.4197(9) 0.2088(8) -0.2616(6) 0.046(3) Uani 1 1 d . U . . .
H161 H 0.434873 0.178104 -0.244954 0.055 Uiso 1 1 calc R U . . .
C166 C 0.2627(9) 0.1635(8) -0.0184(7) 0.050(3) Uani 1 1 d . U . . .
H166 H 0.268678 0.167552 -0.053881 0.060 Uiso 1 1 calc R U . . .
C169 C 0.4178(8) 0.2991(8) 0.2632(6) 0.046(3) Uani 1 1 d . U . . .
H169 H 0.427715 0.332668 0.247630 0.056 Uiso 1 1 calc R U . . .
C170 C 0.2464(9) 0.1511(8) 0.0825(7) 0.051(3) Uani 1 1 d . U . . .
H170 H 0.243172 0.146309 0.118094 0.061 Uiso 1 1 calc R U . . .
C174 C 0.4030(9) 0.2531(8) -0.3393(6) 0.045(3) Uani 1 1 d . U . . .
C178 C 0.4280(9) 0.2093(8) -0.3131(6) 0.045(3) Uani 1 1 d . U . . .
H178 H 0.450301 0.180580 -0.331508 0.054 Uiso 1 1 calc R U . . .
C181 C 0.3834(8) 0.2061(8) 0.3105(6) 0.045(3) Uani 1 1 d . U . . .
H181 H 0.372426 0.172669 0.325909 0.054 Uiso 1 1 calc R U . . .
C183 C 0.4028(9) 0.2149(8) -0.0946(6) 0.046(3) Uani 1 1 d . U . . .
C185 C 0.2490(9) 0.3189(8) 0.0174(7) 0.049(3) Uani 1 1 d . U . . .
H185 H 0.254882 0.317512 0.053269 0.058 Uiso 1 1 calc R U . . .
C186 C 0.2309(8) 0.3222(8) -0.0845(7) 0.051(3) Uani 1 1 d . U . . .
H186 H 0.224699 0.322506 -0.120415 0.061 Uiso 1 1 calc R U . . .
C205 C 0.3693(8) 0.2953(8) -0.2575(6) 0.045(3) Uani 1 1 d . U . . .
H205 H 0.349519 0.325421 -0.238424 0.054 Uiso 1 1 calc R U . . .
C219 C 0.3937(8) 0.2542(8) 0.2338(6) 0.044(3) Uani 1 1 d . U . . .
C226 C 0.5176(9) 0.1707(9) 0.4958(7) 0.051(4) Uani 1 1 d . U . . .
H226 H 0.536852 0.194141 0.522366 0.062 Uiso 1 1 calc R U . . .
C229 C 0.4078(8) 0.2534(8) 0.3410(6) 0.043(3) Uani 1 1 d . U . . .
C242 C 0.4668(10) 0.3753(9) 0.0740(8) 0.063(4) Uani 1 1 d . U . . .
H242 H 0.476773 0.384659 0.109201 0.075 Uiso 1 1 calc R U . . .
C245 C 0.4327(9) 0.3472(9) -0.0264(7) 0.054(4) Uani 1 1 d . U . . .
H245 H 0.421585 0.337777 -0.061278 0.065 Uiso 1 1 calc R U . . .
C251 C 0.2087(10) 0.1218(9) 0.0476(7) 0.056(4) Uani 1 1 d . U . . .
H251 H 0.178058 0.099188 0.059176 0.067 Uiso 1 1 calc R U . . .
C253 C 0.5155(10) 0.1344(10) -0.0311(7) 0.063(4) Uani 1 1 d . U . . .
H253 H 0.547908 0.111207 -0.039819 0.075 Uiso 1 1 calc R U . . .
C257 C 0.4842(9) 0.1544(9) -0.0690(7) 0.058(4) Uani 1 1 d . U . . .
H257 H 0.495120 0.145767 -0.103928 0.070 Uiso 1 1 calc R U . . .
C263 C 0.1908(9) 0.3457(9) -0.0495(7) 0.054(4) Uani 1 1 d . U . . .
H263 H 0.157303 0.363488 -0.060888 0.064 Uiso 1 1 calc R U . . .
C265 C 0.4510(9) 0.1768(9) 0.0291(7) 0.056(4) Uani 1 1 d . U . . .
H265 H 0.437249 0.181562 0.063464 0.067 Uiso 1 1 calc R U . . .
C272 C 0.4714(10) 0.3911(9) -0.0138(7) 0.060(4) Uani 1 1 d . U . . .
H272 H 0.484019 0.413876 -0.039831 0.072 Uiso 1 1 calc R U . . .
C273 C 0.4931(10) 0.4032(10) 0.0372(7) 0.065(4) Uani 1 1 d . U . . .
H273 H 0.524181 0.429354 0.044961 0.078 Uiso 1 1 calc R U . . .
C282 C 0.5011(10) 0.1469(9) 0.0196(7) 0.058(4) Uani 1 1 d . U . . .
H282 H 0.524398 0.135629 0.046751 0.070 Uiso 1 1 calc R U . . .
C283 C 0.3340(12) 0.1528(11) 0.5295(9) 0.074(5) Uani 1 1 d . U . . .
H283 H 0.366614 0.132081 0.538786 0.089 Uiso 1 1 calc R U . . .
C286 C 0.2009(9) 0.3425(9) 0.0018(7) 0.054(4) Uani 1 1 d . U . . .
H286 H 0.173456 0.357284 0.026418 0.065 Uiso 1 1 calc R U . . .
C287 C 0.2171(10) 0.1263(9) -0.0055(7) 0.056(4) Uani 1 1 d . U . . .
H287 H 0.193761 0.105720 -0.031097 0.067 Uiso 1 1 calc R U . . .
C288 C 0.3054(11) 0.3214(10) 0.4814(8) 0.064(4) Uani 1 1 d . U . . .
H288 H 0.284713 0.286957 0.485071 0.077 Uiso 1 1 calc R U . . .
Zr2 Zr -0.12116(8) 0.24873(9) 0.49493(5) 0.0528(5) Uani 1 1 d . U . . .
Fe5 Fe -0.16673(13) 0.25003(14) 0.99496(9) 0.0490(7) Uani 1 1 d . U . . .
O1 O -0.0872(6) 0.2863(6) 1.4197(4) 0.053(3) Uani 1 1 d . U . . .
O9 O -0.1562(6) 0.2213(6) 1.4153(4) 0.055(3) Uani 1 1 d . U . . .
O21 O -0.0879(6) 0.2144(6) 0.5711(4) 0.051(3) Uani 1 1 d . U . . .
O23 O -0.2234(7) 0.3894(7) 0.4591(4) 0.067(4) Uani 1 1 d . U . . .
O24 O -0.0583(6) 0.3120(6) 0.5229(5) 0.059(3) Uani 1 1 d . U . . .
O30 O -0.0549(6) 0.1933(6) 0.4704(4) 0.052(3) Uani 1 1 d . U . . .
O33 O -0.1572(6) 0.2734(5) 0.5731(4) 0.047(3) Uani 1 1 d . U . . .
O39 O -0.1793(7) 0.3136(6) 0.4851(5) 0.064(3) Uani 1 1 d . U . . .
O41 O -0.2228(7) 0.1057(7) 0.5316(5) 0.071(4) Uani 1 1 d . U . . .
O47 O 0.0081(7) 0.3817(7) 0.5222(5) 0.068(4) Uani 1 1 d . U . . .
O51 O 0.0109(7) 0.1317(7) 0.4777(5) 0.071(4) Uani 1 1 d . U . . .
O62 O -0.1817(7) 0.1803(6) 0.5027(5) 0.062(3) Uani 1 1 d . U . . .
N6 N -0.1659(7) 0.2589(7) 1.0670(5) 0.048(3) Uani 1 1 d . U . . .
N9 N -0.1628(7) 0.2420(7) 0.9231(5) 0.046(3) Uani 1 1 d . U . . .
N14 N -0.1168(7) 0.3180(6) 1.0054(5) 0.046(3) Uani 1 1 d . U . . .
N19 N -0.1001(7) 0.1968(6) 0.9865(5) 0.047(3) Uani 1 1 d . U . . .
N24 N -0.2213(7) 0.1872(6) 1.0075(5) 0.043(3) Uani 1 1 d . U . . .
N33 N -0.2308(7) 0.2980(7) 0.9794(5) 0.050(3) Uani 1 1 d . U . . .
C2 C -0.1883(8) 0.2175(8) 1.1461(6) 0.046(3) Uani 1 1 d . U . . .
H2 H -0.205926 0.188462 1.163726 0.055 Uiso 1 1 calc R U . . .
C10 C -0.1436(9) 0.2584(8) 1.2289(6) 0.048(3) Uani 1 1 d . U . . .
C12 C -0.1301(9) 0.2996(8) 1.0943(6) 0.048(3) Uani 1 1 d . U . . .
C34 C -0.0992(8) 0.2908(8) 1.2565(6) 0.045(3) Uani 1 1 d . U . . .
H34 H -0.073402 0.313163 1.238384 0.053 Uiso 1 1 calc R U . . .
C36 C -0.1239(9) 0.2415(8) 0.5970(6) 0.049(3) Uani 1 1 d . U . . .
C54 C -0.1005(8) 0.2085(8) 0.7340(6) 0.040(3) Uani 1 1 d . U . . .
H54 H -0.076571 0.184774 0.752011 0.048 Uiso 1 1 calc R U . . .
C59 C -0.0932(9) 0.2901(8) 1.3091(6) 0.047(3) Uani 1 1 d . U . . .
H59 H -0.064013 0.313089 1.326791 0.056 Uiso 1 1 calc R U . . .
C62 C -0.1389(8) 0.2421(8) 0.7613(6) 0.041(3) Uani 1 1 d . U . . .
C69 C -0.1914(8) 0.2707(8) 0.8437(6) 0.046(3) Uani 1 1 d . U . . .
H69 H -0.216879 0.292825 0.825486 0.055 Uiso 1 1 calc R U . . .
C70 C -0.1237(9) 0.2537(9) 1.3923(6) 0.051(3) Uani 1 1 d . U . . .
C79 C -0.1202(9) 0.2119(8) 0.8994(6) 0.046(3) Uani 1 1 d . U . . .
C83 C -0.1527(9) 0.2592(8) 1.1728(6) 0.044(3) Uani 1 1 d . U . . .
C93 C -0.1298(8) 0.2427(8) 0.6533(6) 0.044(3) Uani 1 1 d . U . . .
C97 C -0.0929(9) 0.3504(9) 0.9713(7) 0.053(3) Uani 1 1 d . U . . .
H97 H -0.101493 0.340443 0.935887 0.064 Uiso 1 1 calc R U . . .
C114 C -0.1134(9) 0.2098(8) 0.8463(6) 0.048(3) Uani 1 1 d . U . . .
H114 H -0.083967 0.186948 0.829980 0.057 Uiso 1 1 calc R U . . .
C118 C -0.0859(9) 0.1841(8) 0.9361(6) 0.048(3) Uani 1 1 d . U . . .
C155 C -0.1989(9) 0.2705(8) 0.8944(6) 0.049(3) Uani 1 1 d . U . . .
C156 C -0.1295(9) 0.2560(9) 1.3370(6) 0.049(3) Uani 1 1 d . U . . .
C158 C -0.2400(9) 0.3024(9) 0.9285(6) 0.052(3) Uani 1 1 d . U . . .
C165 C -0.2297(8) 0.1784(8) 1.0582(6) 0.045(3) Uani 1 1 d . U . . .
C168 C -0.1781(9) 0.2268(9) 1.3106(7) 0.054(4) Uani 1 1 d . U . . .
H168 H -0.206078 0.207579 1.329371 0.065 Uiso 1 1 calc R U . . .
C172 C -0.1694(9) 0.2759(8) 0.6807(6) 0.048(3) Uani 1 1 d . U . . .
H172 H -0.193979 0.299177 0.662846 0.058 Uiso 1 1 calc R U . . .
C180 C -0.0721(9) 0.1762(8) 1.0237(7) 0.053(3) Uani 1 1 d . U . . .
H180 H -0.083699 0.185340 1.058409 0.063 Uiso 1 1 calc R U . . .
C196 C -0.0944(8) 0.2069(8) 0.6807(6) 0.040(3) Uani 1 1 d . U . . .
H196 H -0.067118 0.182487 0.663053 0.048 Uiso 1 1 calc R U . . .
C199 C -0.1265(9) 0.3000(8) 1.1451(6) 0.048(3) Uani 1 1 d . U . . .
H199 H -0.104740 0.329802 1.163551 0.058 Uiso 1 1 calc R U . . .
C209 C -0.0102(10) 0.3366(10) 0.5077(7) 0.058(4) Uani 1 1 d . U . . .
H209 H 0.011666 0.314920 0.482206 0.070 Uiso 1 1 calc R U . . .
C212 C -0.2663(9) 0.3280(9) 1.0144(7) 0.057(4) Uani 1 1 d . U . . .
H212 H -0.260910 0.325403 1.050157 0.068 Uiso 1 1 calc R U . . .
C214 C -0.0702(9) 0.3823(8) 1.0714(7) 0.053(3) Uani 1 1 d . U . . .
H214 H -0.064383 0.393349 1.107022 0.064 Uiso 1 1 calc R U . . .
C216 C -0.1974(9) 0.2192(8) 1.0937(6) 0.046(3) Uani 1 1 d . U . . .
C217 C -0.1832(9) 0.2272(9) 1.2581(7) 0.052(3) Uani 1 1 d . U . . .
H217 H -0.213832 0.206304 1.240668 0.063 Uiso 1 1 calc R U . . .
C218 C -0.1026(9) 0.3341(8) 1.0567(6) 0.048(3) Uani 1 1 d . U . . .
C230 C -0.0574(9) 0.3964(9) 0.9833(7) 0.057(4) Uani 1 1 d . U . . .
H230 H -0.040427 0.415893 0.956755 0.069 Uiso 1 1 calc R U . . .
C235 C -0.1499(9) 0.2414(8) 0.8165(6) 0.047(3) Uani 1 1 d . U . . .
C237 C -0.2997(9) 0.1035(9) 1.0358(7) 0.051(3) Uani 1 1 d . U . . .
H237 H -0.324396 0.073728 1.045207 0.061 Uiso 1 1 calc R U . . .
C240 C -0.2926(9) 0.1116(8) 0.9851(7) 0.050(3) Uani 1 1 d . U . . .
H240 H -0.315274 0.090697 0.959237 0.060 Uiso 1 1 calc R U . . .
C252 C -0.0435(9) 0.1479(9) 0.9233(7) 0.056(4) Uani 1 1 d . U . . .
H252 H -0.034976 0.137561 0.888011 0.068 Uiso 1 1 calc R U . . .
C254 C -0.2511(9) 0.1514(8) 0.9723(6) 0.048(3) Uani 1 1 d . U . . .
H254 H -0.243193 0.153697 0.936869 0.058 Uiso 1 1 calc R U . . .
C256 C -0.2715(9) 0.1382(8) 1.0732(6) 0.048(3) Uani 1 1 d . U . . .
H256 H -0.279502 0.135536 1.108570 0.058 Uiso 1 1 calc R U . . .
C258 C -0.1745(9) 0.2765(8) 0.7321(7) 0.050(3) Uani 1 1 d . U . . .
H258 H -0.202359 0.300399 0.749533 0.060 Uiso 1 1 calc R U . . .
C259 C -0.0109(10) 0.1245(9) 0.9624(7) 0.057(4) Uani 1 1 d . U . . .
H259 H 0.019718 0.098797 0.954264 0.068 Uiso 1 1 calc R U . . .
C261 C -0.0126(10) 0.1763(10) 0.4890(7) 0.056(4) Uani 1 1 d . U . . .
H261 H 0.004659 0.200784 0.515944 0.067 Uiso 1 1 calc R U . . .
C262 C -0.1799(12) 0.3596(11) 0.4666(8) 0.069(4) Uani 1 1 d . U . . .
H262 H -0.143652 0.374298 0.456824 0.083 Uiso 1 1 calc R U . . .
C266 C -0.2817(10) 0.3360(9) 0.9116(7) 0.061(4) Uani 1 1 d . U . . .
H266 H -0.286825 0.338875 0.875808 0.073 Uiso 1 1 calc R U . . .
C270 C -0.3089(10) 0.3611(10) 0.9985(7) 0.065(4) Uani 1 1 d . U . . .
H270 H -0.333479 0.380809 1.023072 0.078 Uiso 1 1 calc R U . . .
C271 C -0.0261(9) 0.1412(9) 1.0129(7) 0.057(4) Uani 1 1 d . U . . .
H271 H -0.004374 0.128331 1.040284 0.069 Uiso 1 1 calc R U . . .
C274 C -0.0458(9) 0.4152(9) 1.0360(7) 0.055(4) Uani 1 1 d . U . . .
H274 H -0.022814 0.448084 1.046022 0.066 Uiso 1 1 calc R U . . .
C275 C -0.1814(12) 0.1359(11) 0.5260(8) 0.074(5) Uani 1 1 d . U . . .
H275 H -0.145806 0.125319 0.540103 0.089 Uiso 1 1 calc R U . . .
C278 C -0.3166(10) 0.3662(10) 0.9476(8) 0.067(4) Uani 1 1 d . U . . .
H278 H -0.345719 0.390251 0.936597 0.081 Uiso 1 1 calc R U . . .
Zr3 Zr 0.37938(9) 0.02055(8) 0.17160(5) 0.0536(5) Uani 1 1 d . U . . .
Fe4 Fe 0.38459(13) 0.00397(13) -0.33035(8) 0.0468(7) Uani 1 1 d . U . . .
O3 O 0.3357(6) -0.0087(6) -0.7551(4) 0.052(3) Uani 1 1 d . U . . .
O6 O 0.4159(6) -0.0147(6) 0.0915(4) 0.054(3) Uani 1 1 d . U . . .
O15 O 0.3526(6) 0.0530(6) 0.0958(4) 0.052(3) Uani 1 1 d . U . . .
O34 O 0.3149(6) 0.0816(6) 0.1896(5) 0.053(3) Uani 1 1 d . U . . .
O36 O 0.4054(6) 0.0560(6) -0.7471(4) 0.053(3) Uani 1 1 d . U . . .
O48 O 0.2579(7) -0.1187(7) 0.1428(5) 0.066(4) Uani 1 1 d . U . . .
O52 O 0.3162(6) -0.0428(6) 0.1419(5) 0.056(3) Uani 1 1 d . U . . .
O56 O 0.4953(7) -0.1132(7) 0.1870(5) 0.077(4) Uani 1 1 d . U . . .
O58 O 0.4485(6) 0.0768(7) 0.1612(5) 0.062(3) Uani 1 1 d . U . . .
O59 O 0.4320(8) -0.0436(7) 0.1911(5) 0.073(4) Uani 1 1 d . U . . .
O70 O 0.5029(9) 0.1490(8) 0.1418(6) 0.089(5) Uani 1 1 d . U . . .
O71 O 0.2293(9) 0.1168(9) 0.2006(6) 0.096(5) Uani 1 1 d . U . . .
N1 N 0.3837(7) 0.0078(7) -0.2586(5) 0.047(3) Uani 1 1 d . U . . .
N10 N 0.3845(7) 0.0021(7) -0.4023(5) 0.047(3) Uani 1 1 d . U . . .
N15 N 0.4254(7) -0.0666(7) -0.3220(5) 0.045(3) Uani 1 1 d . U . . .
N20 N 0.4575(7) 0.0482(7) -0.3395(5) 0.043(3) Uani 1 1 d . U . . .
N23 N 0.3413(7) 0.0748(6) -0.3155(5) 0.045(3) Uani 1 1 d . U . . .
N26 N 0.3117(7) -0.0387(7) -0.3444(5) 0.047(3) Uani 1 1 d . U . . .
C7 C 0.3725(9) 0.0229(9) -0.7267(6) 0.050(3) Uani 1 1 d . U . . .
C15 C 0.3861(9) 0.0153(8) 0.0120(6) 0.046(3) Uani 1 1 d . U . . .
C16 C 0.3749(8) 0.0089(8) -0.5084(6) 0.041(3) Uani 1 1 d . U . . .
C20 C 0.4705(8) 0.0541(8) -0.3897(6) 0.044(3) Uani 1 1 d . U . . .
C31 C 0.3585(8) 0.0556(8) -0.1779(6) 0.041(3) Uani 1 1 d . U . . .
H31 H 0.341628 0.087490 -0.158754 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3381(9) -0.0213(9) -0.4291(7) 0.050(3) Uani 1 1 d . U . . .
C38 C 0.2780(9) -0.0607(9) -0.3092(7) 0.052(3) Uani 1 1 d . U . . .
H38 H 0.289546 -0.056861 -0.274107 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2964(9) -0.0490(9) -0.3961(6) 0.049(3) Uani 1 1 d . U . . .
C49 C 0.3821(9) 0.0186(9) 0.0690(6) 0.048(3) Uani 1 1 d . U . . .
C56 C 0.3308(8) -0.0146(8) -0.6474(6) 0.045(3) Uani 1 1 d . U . . .
H56 H 0.304583 -0.038042 -0.668277 0.054 Uiso 1 1 calc R U . . .
C60 C 0.4285(8) -0.0120(8) -0.0700(6) 0.044(3) Uani 1 1 d . U . . .
H60 H 0.457148 -0.032427 -0.089776 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3303(9) 0.0885(8) -0.2655(6) 0.047(3) Uani 1 1 d . U . . .
C66 C 0.4246(8) 0.0305(8) -0.4796(6) 0.041(3) Uani 1 1 d . U . . .
H66 H 0.455223 0.046794 -0.497647 0.049 Uiso 1 1 calc R U . . .
C81 C 0.4091(8) -0.0327(8) -0.1822(6) 0.044(3) Uani 1 1 d . U . . .
H81 H 0.425852 -0.063204 -0.166340 0.053 Uiso 1 1 calc R U . . .
C86 C 0.3334(8) -0.0162(8) -0.5944(6) 0.044(3) Uani 1 1 d . U . . .
H86 H 0.306832 -0.039923 -0.578451 0.053 Uiso 1 1 calc R U . . .
C89 C 0.4437(9) -0.1052(9) -0.3599(7) 0.054(3) Uani 1 1 d . U . . .
H89 H 0.439050 -0.097466 -0.394667 0.065 Uiso 1 1 calc R U . . .
C94 C 0.4304(8) 0.0290(8) -0.4269(6) 0.043(3) Uani 1 1 d . U . . .
C95 C 0.5196(9) 0.0830(9) -0.4032(7) 0.051(3) Uani 1 1 d . U . . .
H95 H 0.527507 0.087813 -0.438259 0.061 Uiso 1 1 calc R U . . .
C96 C 0.4926(9) 0.0682(8) -0.3026(6) 0.048(3) Uani 1 1 d . U . . .
H96 H 0.483398 0.062658 -0.268015 0.058 Uiso 1 1 calc R U . . .
C100 C 0.4085(9) -0.0341(8) -0.2343(6) 0.044(3) Uani 1 1 d . U . . .
C112 C 0.3316(9) -0.0192(8) -0.4819(6) 0.045(3) Uani 1 1 d . U . . .
H112 H 0.299021 -0.036176 -0.499611 0.055 Uiso 1 1 calc R U . . .
C116 C 0.4078(8) 0.0571(8) -0.6394(6) 0.044(3) Uani 1 1 d . U . . .
H116 H 0.433572 0.081976 -0.654920 0.052 Uiso 1 1 calc R U . . .
C124 C 0.3427(8) 0.0441(8) -0.0666(6) 0.042(3) Uani 1 1 d . U . . .
H124 H 0.313125 0.063050 -0.083258 0.051 Uiso 1 1 calc R U . . .
C135 C 0.3738(8) 0.0162(8) -0.5637(6) 0.042(3) Uani 1 1 d . U . . .
C137 C 0.4097(8) 0.0549(8) -0.5862(6) 0.042(3) Uani 1 1 d . U . . .
H137 H 0.435152 0.079401 -0.565478 0.051 Uiso 1 1 calc R U . . .
C143 C 0.2849(9) 0.1530(9) -0.3356(7) 0.054(4) Uani 1 1 d . U . . .
H143 H 0.269088 0.175082 -0.360615 0.065 Uiso 1 1 calc R U . . .
C149 C 0.3857(8) 0.0158(8) -0.0950(6) 0.042(3) Uani 1 1 d . U . . .
C151 C 0.4687(9) -0.1552(9) -0.3494(7) 0.052(4) Uani 1 1 d . U . . .
H151 H 0.481148 -0.181872 -0.376779 0.063 Uiso 1 1 calc R U . . .
C163 C 0.3158(9) 0.1055(8) -0.3500(7) 0.048(3) Uani 1 1 d . U . . .
H163 H 0.319786 0.093601 -0.385656 0.058 Uiso 1 1 calc R U . . .
C164 C 0.3434(8) 0.0445(8) -0.0129(6) 0.044(3) Uani 1 1 d . U . . .
H164 H 0.314564 0.064603 0.006953 0.053 Uiso 1 1 calc R U . . .
C175 C 0.5587(9) 0.1059(9) -0.3626(7) 0.053(4) Uani 1 1 d . U . . .
H175 H 0.593184 0.125683 -0.370063 0.064 Uiso 1 1 calc R U . . .
C177 C 0.3851(8) 0.0130(8) -0.1516(6) 0.045(3) Uani 1 1 d . U . . .
C182 C 0.4299(8) -0.0104(8) -0.0184(6) 0.046(3) Uani 1 1 d . U . . .
H182 H 0.461346 -0.027095 -0.002291 0.056 Uiso 1 1 calc R U . . .
C184 C 0.5438(9) 0.0978(9) -0.3131(7) 0.052(3) Uani 1 1 d . U . . .
H184 H 0.568279 0.112276 -0.285535 0.062 Uiso 1 1 calc R U . . .
C194 C 0.2494(9) -0.0780(9) -0.4115(7) 0.052(3) Uani 1 1 d . U . . .
H194 H 0.240442 -0.084368 -0.447163 0.063 Uiso 1 1 calc R U . . .
C197 C 0.4757(9) -0.1667(9) -0.2988(7) 0.053(4) Uani 1 1 d . U . . .
H197 H 0.494286 -0.200497 -0.290842 0.064 Uiso 1 1 calc R U . . .
C202 C 0.4325(9) -0.0785(8) -0.2727(6) 0.046(3) Uani 1 1 d . U . . .
C204 C 0.4590(11) 0.1278(11) 0.1509(8) 0.065(4) Uani 1 1 d . U . . .
H204 H 0.426396 0.151777 0.150520 0.079 Uiso 1 1 calc R U . . .
C207 C 0.4554(9) -0.1284(8) -0.2604(7) 0.050(3) Uani 1 1 d . U . . .
H207 H 0.457311 -0.136529 -0.225465 0.060 Uiso 1 1 calc R U . . .
C210 C 0.2273(10) -0.0885(9) -0.3230(7) 0.054(4) Uani 1 1 d . U . . .
H210 H 0.202278 -0.100183 -0.297138 0.065 Uiso 1 1 calc R U . . .
C211 C 0.3699(8) 0.0244(9) -0.6692(6) 0.046(3) Uani 1 1 d . U . . .
C222 C 0.3569(9) 0.0513(8) -0.2312(6) 0.049(3) Uani 1 1 d . U . . .
C231 C 0.2993(9) 0.1355(9) -0.2474(7) 0.054(3) Uani 1 1 d . U . . .
H231 H 0.293602 0.145057 -0.211617 0.065 Uiso 1 1 calc R U . . .
C233 C 0.3019(11) -0.0884(10) 0.1565(8) 0.064(4) Uani 1 1 d . U . . .
H233 H 0.326536 -0.103082 0.181008 0.077 Uiso 1 1 calc R U . . .
C236 C 0.2121(10) -0.0998(9) -0.3746(7) 0.055(4) Uani 1 1 d . U . . .
H236 H 0.178298 -0.121197 -0.384726 0.067 Uiso 1 1 calc R U . . .
C248 C 0.2639(11) 0.0776(11) 0.1929(8) 0.064(4) Uani 1 1 d . U . . .
H248 H 0.248056 0.040008 0.189248 0.076 Uiso 1 1 calc R U . . .
C279 C 0.2768(9) 0.1684(9) -0.2836(7) 0.054(4) Uani 1 1 d . U . . .
H279 H 0.255692 0.201653 -0.272716 0.065 Uiso 1 1 calc R U . . .
C280 C 0.4643(12) -0.0711(11) 0.1730(9) 0.077(5) Uani 1 1 d . U . . .
H280 H 0.472297 -0.062895 0.138821 0.093 Uiso 1 1 calc R U . . .
Zr4 Zr 0.36321(9) 0.47715(8) -0.15998(5) 0.0524(5) Uani 1 1 d . U . . .
Fe6 Fe 0.37720(14) 0.49093(13) 0.34052(9) 0.0480(7) Uani 1 1 d . U . . .
O4 O 0.4270(7) 0.5420(7) -0.1713(5) 0.066(4) Uani 1 1 d . U . . .
O7 O 0.3985(6) 0.4447(6) 0.7602(4) 0.052(3) Uani 1 1 d . U . . .
O11 O 0.3008(6) 0.5394(6) -0.1392(5) 0.053(3) Uani 1 1 d . U . . .
O12 O 0.3019(6) 0.4107(6) -0.1858(5) 0.054(3) Uani 1 1 d . U . . .
O31 O 0.5046(7) 0.5889(7) -0.1930(5) 0.070(4) Uani 1 1 d . U . . .
O37 O 0.3272(6) 0.4461(6) -0.0868(4) 0.054(3) Uani 1 1 d . U . . .
O46 O 0.3934(6) 0.5146(6) -0.0790(5) 0.059(3) Uani 1 1 d . U . . .
O49 O 0.3336(6) 0.5086(6) 0.7659(4) 0.051(3) Uani 1 1 d . U . . .
O50 O 0.2627(8) 0.6235(7) -0.1258(5) 0.072(4) Uani 1 1 d . U . . .
O54 O 0.4253(7) 0.4236(7) -0.1415(5) 0.071(4) Uani 1 1 d . U . . .
O64 O 0.5067(8) 0.3767(7) -0.1455(6) 0.078(4) Uani 1 1 d . U . . .
O68 O 0.2202(8) 0.3668(8) -0.1975(5) 0.084(5) Uani 1 1 d . U . . .
N5 N 0.3711(7) 0.4881(7) 0.2690(5) 0.050(3) Uani 1 1 d . U . . .
N25 N 0.3073(7) 0.5339(7) 0.3548(5) 0.049(3) Uani 1 1 d . U . . .
N27 N 0.3323(7) 0.4183(7) 0.3274(5) 0.045(3) Uani 1 1 d . U . . .
N30 N 0.3784(7) 0.4947(7) 0.4121(5) 0.048(3) Uani 1 1 d . U . . .
N34 N 0.4201(7) 0.5627(7) 0.3302(5) 0.050(3) Uani 1 1 d . U . . .
N35 N 0.4483(7) 0.4538(7) 0.3505(5) 0.046(3) Uani 1 1 d . U . . .
C18 C 0.3450(9) 0.4439(8) 0.2410(6) 0.046(3) Uani 1 1 d . U . . .
C22 C 0.3169(9) 0.4530(9) 0.0242(6) 0.050(3) Uani 1 1 d . U . . .
H22 H 0.287553 0.431954 0.004869 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3586(9) 0.4838(9) 0.1053(7) 0.051(3) Uani 1 1 d . U . . .
C26 C 0.3345(8) 0.5169(8) 0.4397(6) 0.046(3) Uani 1 1 d . U . . .
C27 C 0.2281(9) 0.5905(9) 0.3353(7) 0.050(3) Uani 1 1 d . U . . .
H27 H 0.207174 0.608481 0.310237 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3663(9) 0.4776(9) 0.7384(6) 0.049(3) Uani 1 1 d . U . . .
C37 C 0.4869(9) 0.4352(8) 0.3144(7) 0.048(3) Uani 1 1 d . U . . .
H37 H 0.478092 0.439802 0.279533 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3648(8) 0.4760(8) 0.6818(6) 0.045(3) Uani 1 1 d . U . . .
C43 C 0.3306(8) 0.5118(8) 0.6582(6) 0.045(3) Uani 1 1 d . U . . .
H43 H 0.305518 0.535811 0.679044 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4642(9) 0.4477(8) 0.4007(6) 0.047(3) Uani 1 1 d . U . . .
C58 C 0.3382(8) 0.4404(8) 0.1876(6) 0.043(3) Uani 1 1 d . U . . .
H58 H 0.318449 0.409244 0.169070 0.052 Uiso 1 1 calc R U . . .
C61 C 0.3961(8) 0.5305(8) 0.2443(6) 0.046(3) Uani 1 1 d . U . . .
C84 C 0.5126(8) 0.4210(8) 0.4133(7) 0.047(3) Uani 1 1 d . U . . .
H84 H 0.520427 0.415030 0.448052 0.057 Uiso 1 1 calc R U . . .
C102 C 0.4652(10) 0.6533(10) 0.3568(7) 0.059(4) Uani 1 1 d . U . . .
H102 H 0.480205 0.679271 0.383807 0.071 Uiso 1 1 calc R U . . .
C105 C 0.2133(9) 0.6016(9) 0.3867(7) 0.054(4) Uani 1 1 d . U . . .
H105 H 0.181050 0.624273 0.397088 0.065 Uiso 1 1 calc R U . . .
C106 C 0.3204(9) 0.4031(8) 0.2754(6) 0.046(3) Uani 1 1 d . U . . .
C108 C 0.3148(9) 0.3836(8) 0.3607(7) 0.049(3) Uani 1 1 d . U . . .
H108 H 0.324608 0.392887 0.395886 0.059 Uiso 1 1 calc R U . . .
C109 C 0.2482(9) 0.5779(9) 0.4226(7) 0.054(4) Uani 1 1 d . U . . .
H109 H 0.239903 0.584017 0.458324 0.065 Uiso 1 1 calc R U . . .
C122 C 0.3623(9) 0.4856(8) 0.1629(7) 0.048(3) Uani 1 1 d . U . . .
C128 C 0.3722(8) 0.4846(8) 0.5176(6) 0.043(3) Uani 1 1 d . U . . .
C133 C 0.3584(9) 0.4819(9) -0.0020(7) 0.052(3) Uani 1 1 d . U . . .
C139 C 0.3300(8) 0.5155(8) 0.6060(6) 0.045(3) Uani 1 1 d . U . . .
H139 H 0.303944 0.540456 0.591689 0.054 Uiso 1 1 calc R U . . .
C140 C 0.4175(8) 0.4630(8) 0.4890(6) 0.044(3) Uani 1 1 d . U . . .
H140 H 0.447625 0.444954 0.505568 0.053 Uiso 1 1 calc R U . . .
C141 C 0.4034(8) 0.4425(8) 0.6511(6) 0.046(3) Uani 1 1 d . U . . .
H141 H 0.429739 0.418789 0.666720 0.055 Uiso 1 1 calc R U . . .
C142 C 0.3915(8) 0.5310(8) 0.1910(6) 0.046(3) Uani 1 1 d . U . . .
H142 H 0.407732 0.561472 0.174208 0.055 Uiso 1 1 calc R U . . .
C148 C 0.4208(8) 0.4667(8) 0.4369(6) 0.046(3) Uani 1 1 d . U . . .
C150 C 0.2712(9) 0.5549(9) 0.3195(7) 0.051(3) Uani 1 1 d . U . . .
H150 H 0.276635 0.544316 0.283820 0.062 Uiso 1 1 calc R U . . .
C153 C 0.2875(9) 0.3540(9) 0.2608(7) 0.050(3) Uani 1 1 d . U . . .
H153 H 0.278340 0.345245 0.225369 0.060 Uiso 1 1 calc R U . . .
C154 C 0.3676(8) 0.4825(8) 0.5736(6) 0.044(3) Uani 1 1 d . U . . .
C167 C 0.2826(9) 0.3336(9) 0.3475(7) 0.053(4) Uani 1 1 d . U . . .
H167 H 0.270465 0.310157 0.373240 0.064 Uiso 1 1 calc R U . . .
C171 C 0.5382(9) 0.4099(8) 0.3245(7) 0.049(3) Uani 1 1 d . U . . .
H171 H 0.564552 0.397850 0.297961 0.059 Uiso 1 1 calc R U . . .
C173 C 0.4035(9) 0.4436(9) 0.5972(6) 0.049(3) Uani 1 1 d . U . . .
H173 H 0.427460 0.418402 0.576517 0.059 Uiso 1 1 calc R U . . .
C176 C 0.4193(9) 0.5755(8) 0.2795(6) 0.048(3) Uani 1 1 d . U . . .
C189 C 0.4680(9) 0.6663(10) 0.3060(7) 0.055(4) Uani 1 1 d . U . . .
H189 H 0.483575 0.701863 0.297987 0.067 Uiso 1 1 calc R U . . .
C193 C 0.3587(9) 0.4796(9) -0.0595(7) 0.052(3) Uani 1 1 d . U . . .
C195 C 0.2949(9) 0.5455(9) 0.4057(7) 0.050(3) Uani 1 1 d . U . . .
C221 C 0.4403(10) 0.6023(9) 0.3674(7) 0.058(4) Uani 1 1 d . U . . .
H221 H 0.437136 0.594587 0.402363 0.070 Uiso 1 1 calc R U . . .
C232 C 0.2682(9) 0.3186(9) 0.2949(7) 0.054(4) Uani 1 1 d . U . . .
H232 H 0.246143 0.285203 0.284227 0.064 Uiso 1 1 calc R U . . .
C234 C 0.3312(8) 0.5143(8) 0.4914(6) 0.045(3) Uani 1 1 d . U . . .
H234 H 0.300649 0.532944 0.510179 0.054 Uiso 1 1 calc R U . . .
C239 C 0.3166(9) 0.4536(9) 0.0763(7) 0.052(3) Uani 1 1 d . U . . .
H239 H 0.287435 0.433296 0.092759 0.062 Uiso 1 1 calc R U . . .
C241 C 0.4755(11) 0.5456(11) -0.1903(8) 0.070(4) Uani 1 1 d . U . . .
H241 H 0.491991 0.510800 -0.204388 0.084 Uiso 1 1 calc R U . . .
C246 C 0.4479(9) 0.6267(9) 0.2675(7) 0.052(4) Uani 1 1 d . U . . .
H246 H 0.453164 0.633515 0.232564 0.063 Uiso 1 1 calc R U . . .
C249 C 0.4622(11) 0.3913(11) -0.1598(8) 0.068(4) Uani 1 1 d . U . . .
H249 H 0.452465 0.374215 -0.193187 0.081 Uiso 1 1 calc R U . . .
C267 C 0.5493(9) 0.4029(8) 0.3756(7) 0.050(3) Uani 1 1 d . U . . .
H267 H 0.583888 0.384888 0.384272 0.059 Uiso 1 1 calc R U . . .
C268 C 0.3030(10) 0.5933(10) -0.1348(7) 0.060(4) Uani 1 1 d . U . . .
H268 H 0.339412 0.611148 -0.138961 0.072 Uiso 1 1 calc R U . . .
C276 C 0.2489(11) 0.4085(10) -0.1817(8) 0.061(4) Uani 1 1 d . U . . .
H276 H 0.229673 0.440768 -0.165382 0.073 Uiso 1 1 calc R U . . .
C277 C 0.4029(10) 0.5132(10) 0.0807(8) 0.061(4) Uani 1 1 d . U . . .
H277 H 0.433078 0.532630 0.100158 0.073 Uiso 1 1 calc R U . . .
C284 C 0.4009(10) 0.5130(10) 0.0285(7) 0.061(4) Uani 1 1 d . U . . .
H284 H 0.429039 0.534423 0.011984 0.074 Uiso 1 1 calc R U . . .
Zr5 Zr 0.14274(9) 0.48126(8) 0.16994(5) 0.0539(5) Uani 1 1 d . U . . .
Fe3 Fe 0.11440(13) 0.49074(13) 0.67053(9) 0.0441(7) Uani 1 1 d . U . . .
O13 O 0.1058(5) 0.4480(6) 1.0903(4) 0.047(3) Uani 1 1 d . U . . .
O19 O 0.1983(6) 0.4127(6) 0.1467(5) 0.054(3) Uani 1 1 d . U . . .
O20 O 0.0753(6) 0.4230(6) 0.1847(4) 0.052(3) Uani 1 1 d . U . . .
O26 O 0.1706(6) 0.4497(6) 0.2451(4) 0.056(3) Uani 1 1 d . U . . .
O27 O 0.1087(6) 0.5182(6) 0.2482(4) 0.052(3) Uani 1 1 d . U . . .
O29 O 0.2689(7) 0.6173(7) 0.2019(5) 0.071(4) Uani 1 1 d . U . . .
O38 O 0.0847(7) 0.5419(6) 0.1521(5) 0.063(3) Uani 1 1 d . U . . .
O40 O 0.1791(6) 0.5085(6) 1.0941(4) 0.053(3) Uani 1 1 d . U . . .
O42 O 0.2079(7) 0.5423(7) 0.1960(5) 0.066(4) Uani 1 1 d . U . . .
O43 O -0.0161(7) 0.3910(7) 0.1864(5) 0.066(4) Uani 1 1 d . U . . .
O63 O 0.0386(8) 0.6227(8) 0.1423(6) 0.081(5) Uani 1 1 d . U . . .
O69 O 0.2343(8) 0.3268(8) 0.1410(5) 0.082(5) Uani 1 1 d . U . . .
N3 N 0.1788(7) 0.4365(7) 0.6569(5) 0.042(3) Uani 1 1 d . U . . .
N4 N 0.1140(7) 0.4928(7) 0.7424(5) 0.044(3) Uani 1 1 d . U . . .
N7 N 0.1705(7) 0.5541(7) 0.6867(5) 0.045(3) Uani 1 1 d . U . . .
N8 N 0.0531(7) 0.5419(7) 0.6597(5) 0.042(3) Uani 1 1 d . U . . .
N18 N 0.1174(7) 0.4875(7) 0.5982(5) 0.044(3) Uani 1 1 d . U . . .
N29 N 0.0585(7) 0.4262(7) 0.6781(5) 0.048(3) Uani 1 1 d . U . . .
C3 C 0.1538(8) 0.5315(8) 0.8241(6) 0.042(3) Uani 1 1 d . U . . .
H3 H 0.177460 0.558606 0.844004 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1413(8) 0.4821(8) 1.0117(6) 0.041(3) Uani 1 1 d . U . . .
C14 C 0.0812(8) 0.5173(8) 0.5195(6) 0.041(3) Uani 1 1 d . U . . .
H14 H 0.052916 0.536267 0.501380 0.050 Uiso 1 1 calc R U . . .
C17 C -0.0016(8) 0.5858(8) 0.5961(6) 0.045(3) Uani 1 1 d . U . . .
H17 H -0.009674 0.589388 0.560842 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0839(9) 0.4536(8) 0.7656(6) 0.046(3) Uani 1 1 d . U . . .
C23 C 0.1370(10) 0.4837(9) 0.2724(7) 0.055(3) Uani 1 1 d . U . . .
C25 C 0.1809(8) 0.5701(8) 0.7389(6) 0.043(3) Uani 1 1 d . U . . .
C28 C 0.1600(8) 0.4571(8) 0.5198(6) 0.042(3) Uani 1 1 d . U . . .
H28 H 0.188123 0.434199 0.501545 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1585(8) 0.4572(8) 0.5723(6) 0.044(3) Uani 1 1 d . U . . .
C33 C 0.1213(8) 0.4895(8) 0.8478(6) 0.044(3) Uani 1 1 d . U . . .
C47 C 0.0435(8) 0.5499(8) 0.6104(6) 0.044(3) Uani 1 1 d . U . . .
C48 C 0.1360(10) 0.4850(9) 0.3280(7) 0.055(3) Uani 1 1 d . U . . .
C51 C 0.1754(9) 0.5137(8) 0.9332(6) 0.046(3) Uani 1 1 d . U . . .
H51 H 0.203140 0.534633 0.915624 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1965(9) 0.5879(9) 0.6531(7) 0.052(3) Uani 1 1 d . U . . .
H52 H 0.188197 0.580796 0.617332 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1499(9) 0.5314(8) 0.7708(6) 0.044(3) Uani 1 1 d . U . . .
C76 C 0.1293(8) 0.4859(8) 0.9044(6) 0.044(3) Uani 1 1 d . U . . .
C77 C 0.0933(8) 0.5243(8) 0.4097(6) 0.044(3) Uani 1 1 d . U . . .
H77 H 0.067837 0.550137 0.428108 0.053 Uiso 1 1 calc R U . . .
C80 C 0.1269(8) 0.4858(8) 0.4357(6) 0.042(3) Uani 1 1 d . U . . .
C82 C 0.1614(8) 0.4495(8) 0.4070(6) 0.046(3) Uani 1 1 d . U . . .
H82 H 0.183772 0.424009 0.424644 0.055 Uiso 1 1 calc R U . . .
C90 C -0.0236(9) 0.6051(8) 0.6849(7) 0.048(3) Uani 1 1 d . U . . .
H90 H -0.046282 0.622379 0.712286 0.058 Uiso 1 1 calc R U . . .
C92 C 0.2657(10) 0.3597(9) 0.6258(7) 0.058(4) Uani 1 1 d . U . . .
H92 H 0.296290 0.334588 0.615999 0.069 Uiso 1 1 calc R U . . .
C98 C 0.1668(9) 0.4464(9) 0.3532(7) 0.053(3) Uani 1 1 d . U . . .
H98 H 0.190652 0.418868 0.334948 0.064 Uiso 1 1 calc R U . . .
C99 C 0.0499(9) 0.4167(9) 0.7277(6) 0.052(3) Uani 1 1 d . U . . .
C101 C 0.1425(9) 0.4773(9) 1.0671(6) 0.049(3) Uani 1 1 d . U . . .
C103 C 0.1815(9) 0.5117(8) 0.9853(6) 0.046(3) Uani 1 1 d . U . . .
H103 H 0.213138 0.530516 1.003072 0.055 Uiso 1 1 calc R U . . .
C111 C -0.0064(9) 0.3500(9) 0.6491(7) 0.054(4) Uani 1 1 d . U . . .
H111 H -0.023263 0.326316 0.621365 0.065 Uiso 1 1 calc R U . . .
C117 C 0.0204(9) 0.5687(9) 0.6956(7) 0.049(3) Uani 1 1 d . U . . .
H117 H 0.027479 0.562661 0.730538 0.058 Uiso 1 1 calc R U . . .
C123 C 0.0797(8) 0.5195(8) 0.5735(6) 0.044(3) Uani 1 1 d . U . . .
C125 C 0.1921(8) 0.4273(8) 0.6071(6) 0.046(3) Uani 1 1 d . U . . .
C130 C 0.1250(8) 0.4867(8) 0.4928(6) 0.041(3) Uani 1 1 d . U . . .
C132 C 0.2350(9) 0.3895(9) 0.5898(7) 0.057(4) Uani 1 1 d . U . . .
H132 H 0.243803 0.383592 0.554165 0.069 Uiso 1 1 calc R U . . .
C144 C 0.2459(9) 0.6468(9) 0.7228(7) 0.053(4) Uani 1 1 d . U . . .
H144 H 0.271223 0.677448 0.734507 0.064 Uiso 1 1 calc R U . . .
C157 C 0.2177(9) 0.6134(8) 0.7570(6) 0.045(3) Uani 1 1 d . U . . .
H157 H 0.224229 0.620948 0.792993 0.054 Uiso 1 1 calc R U . . .
C160 C 0.0856(9) 0.4507(8) 0.8187(6) 0.047(3) Uani 1 1 d . U . . .
H160 H 0.063231 0.423169 0.834422 0.057 Uiso 1 1 calc R U . . .
C162 C 0.0316(9) 0.3944(9) 0.6395(7) 0.048(3) Uani 1 1 d . U . . .
H162 H 0.038406 0.402212 0.604972 0.058 Uiso 1 1 calc R U . . .
C191 C 0.0892(9) 0.4544(8) 0.9312(6) 0.045(3) Uani 1 1 d . U . . .
H191 H 0.057766 0.435767 0.912933 0.054 Uiso 1 1 calc R U . . .
C192 C 0.2452(11) 0.5746(11) 0.1791(8) 0.065(4) Uani 1 1 d . U . . .
H192 H 0.256599 0.565249 0.144360 0.078 Uiso 1 1 calc R U . . .
C201 C 0.0121(10) 0.3739(9) 0.7404(7) 0.058(4) Uani 1 1 d . U . . .
H201 H 0.007073 0.366714 0.775253 0.070 Uiso 1 1 calc R U . . .
C203 C 0.1941(11) 0.3617(10) 0.1496(8) 0.063(4) Uani 1 1 d . U . . .
H203 H 0.157678 0.347052 0.158972 0.076 Uiso 1 1 calc R U . . .
C208 C 0.2345(9) 0.6321(9) 0.6698(7) 0.052(4) Uani 1 1 d . U . . .
H208 H 0.253176 0.652982 0.645050 0.063 Uiso 1 1 calc R U . . .
C213 C 0.2022(9) 0.4094(8) 0.6924(7) 0.049(3) Uani 1 1 d . U . . .
H213 H 0.189465 0.415470 0.727051 0.059 Uiso 1 1 calc R U . . .
C227 C 0.0989(9) 0.5229(9) 0.3557(7) 0.051(3) Uani 1 1 d . U . . .
H227 H 0.076993 0.548438 0.337695 0.061 Uiso 1 1 calc R U . . .
C238 C 0.0223(10) 0.4264(10) 0.1761(7) 0.060(4) Uani 1 1 d . U . . .
H238 H 0.009973 0.458803 0.160187 0.071 Uiso 1 1 calc R U . . .
C247 C 0.0946(9) 0.4501(8) 0.9838(6) 0.047(3) Uani 1 1 d . U . . .
H247 H 0.068693 0.427069 1.001147 0.057 Uiso 1 1 calc R U . . .
C255 C 0.2464(10) 0.3709(9) 0.6789(7) 0.059(4) Uani 1 1 d . U . . .
H255 H 0.264268 0.351655 0.704931 0.071 Uiso 1 1 calc R U . . .
C260 C -0.0193(10) 0.3410(10) 0.7003(7) 0.059(4) Uani 1 1 d . U . . .
H260 H -0.047856 0.313878 0.708099 0.071 Uiso 1 1 calc R U . . .
C269 C -0.0346(9) 0.6164(9) 0.6358(7) 0.050(3) Uani 1 1 d . U . . .
H269 H -0.062722 0.643307 0.628228 0.060 Uiso 1 1 calc R U . . .
C281 C 0.0790(12) 0.5948(11) 0.1554(9) 0.073(5) Uani 1 1 d . U . . .
H281 H 0.110706 0.616400 0.170271 0.087 Uiso 1 1 calc R U . . .
Zr6 Zr 0.11925(9) 0.00625(9) 0.83669(5) 0.0584(5) Uani 1 1 d . U . . .
Fe1 Fe 0.11429(14) 0.00896(13) 0.33675(9) 0.0465(7) Uani 1 1 d . U . . .
O16 O 0.1551(6) -0.0294(6) -0.0899(4) 0.050(3) Uani 1 1 d . U . . .
O18 O 0.1545(6) 0.0448(6) 0.7649(4) 0.059(3) Uani 1 1 d . U . . .
O25 O 0.0849(6) 0.0297(6) -0.0834(4) 0.050(3) Uani 1 1 d . U . . .
O28 O 0.0603(6) -0.0609(6) 0.8460(4) 0.054(3) Uani 1 1 d . U . . .
O32 O 0.0900(6) -0.0234(6) 0.7558(4) 0.055(3) Uani 1 1 d . U . . .
O35 O 0.1806(7) 0.0682(6) 0.8658(5) 0.064(3) Uani 1 1 d . U . . .
O44 O 0.1863(6) -0.0486(6) 0.8103(4) 0.055(3) Uani 1 1 d . U . . .
O60 O -0.0010(8) 0.1332(8) 0.8046(5) 0.080(5) Uani 1 1 d . U . . .
O61 O 0.0556(7) 0.0674(7) 0.8282(5) 0.069(4) Uani 1 1 d . U . . .
O66 O 0.2645(8) -0.0942(8) 0.8101(5) 0.080(5) Uani 1 1 d . U . . .
O67 O 0.2496(7) 0.1373(8) 0.8663(5) 0.076(4) Uani 1 1 d . U . . .
O72 O 0.0262(9) -0.1475(8) 0.8592(6) 0.090(5) Uani 1 1 d . U . . .
N2 N 0.1164(7) 0.0036(7) 0.2653(5) 0.044(3) Uani 1 1 d . U . . .
N11 N 0.0471(7) -0.0441(6) 0.3460(5) 0.041(3) Uani 1 1 d . U . . .
N13 N 0.1790(7) 0.0632(7) 0.3509(5) 0.045(3) Uani 1 1 d . U . . .
N17 N 0.1665(7) -0.0570(7) 0.3216(5) 0.045(3) Uani 1 1 d . U . . .
N31 N 0.1144(7) 0.0116(7) 0.4078(5) 0.045(3) Uani 1 1 d . U . . .
N32 N 0.0635(7) 0.0726(7) 0.3263(5) 0.046(3) Uani 1 1 d . U . . .
C4 C 0.0893(9) -0.0303(9) 0.6479(6) 0.049(3) Uani 1 1 d . U . . .
H4 H 0.065507 -0.056501 0.663971 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1133(8) -0.0018(8) 0.1584(6) 0.044(3) Uani 1 1 d . U . . .
C6 C 0.0819(9) 0.0385(8) 0.1886(6) 0.048(3) Uani 1 1 d . U . . .
H6 H 0.059774 0.065521 0.172571 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0822(9) 0.0399(8) 0.2402(6) 0.048(3) Uani 1 1 d . U . . .
C21 C 0.1641(9) 0.0445(9) 0.6030(6) 0.048(3) Uani 1 1 d . U . . .
H21 H 0.190701 0.068245 0.587080 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1221(8) 0.0078(8) 0.5145(6) 0.042(3) Uani 1 1 d . U . . .
C40 C 0.1580(8) 0.0413(8) 0.4362(6) 0.046(3) Uani 1 1 d . U . . .
C42 C 0.1643(8) 0.0412(8) 0.4879(6) 0.043(3) Uani 1 1 d . U . . .
H42 H 0.194688 0.061760 0.505979 0.051 Uiso 1 1 calc R U . . .
C44 C -0.0373(9) -0.1195(9) 0.3707(7) 0.050(3) Uani 1 1 d . U . . .
H44 H -0.066268 -0.145584 0.379629 0.059 Uiso 1 1 calc R U . . .
C45 C 0.1242(9) 0.0073(8) 0.5710(6) 0.046(3) Uani 1 1 d . U . . .
C53 C 0.1768(8) -0.0714(8) 0.2725(6) 0.042(3) Uani 1 1 d . U . . .
C55 C 0.0395(9) 0.1084(9) 0.3622(7) 0.051(3) Uani 1 1 d . U . . .
H55 H 0.045186 0.102340 0.397276 0.061 Uiso 1 1 calc R U . . .
C57 C 0.2083(9) 0.0909(9) 0.3170(7) 0.052(3) Uani 1 1 d . U . . .
H57 H 0.197334 0.085140 0.281784 0.062 Uiso 1 1 calc R U . . .
C63 C -0.0058(8) -0.0891(8) 0.4103(6) 0.045(3) Uani 1 1 d . U . . .
H63 H -0.013109 -0.093431 0.445521 0.054 Uiso 1 1 calc R U . . .
C71 C 0.1447(9) -0.0360(8) 0.2376(6) 0.043(3) Uani 1 1 d . U . . .
C73 C 0.1248(9) 0.0090(9) 0.6780(6) 0.050(3) Uani 1 1 d . U . . .
C74 C 0.1956(9) 0.0739(9) 0.4018(6) 0.048(3) Uani 1 1 d . U . . .
C75 C 0.1175(9) -0.0028(8) -0.0046(6) 0.047(3) Uani 1 1 d . U . . .
C78 C 0.2382(9) -0.1413(8) 0.2923(6) 0.047(3) Uani 1 1 d . U . . .
H78 H 0.263378 -0.171645 0.281473 0.056 Uiso 1 1 calc R U . . .
C85 C 0.1920(9) -0.0837(8) 0.3573(6) 0.048(3) Uani 1 1 d . U . . .
H85 H 0.183466 -0.073359 0.392541 0.057 Uiso 1 1 calc R U . . .
C88 C 0.0753(8) -0.0215(8) 0.4332(6) 0.044(3) Uani 1 1 d . U . . .
C104 C 0.2110(8) -0.1142(8) 0.2564(6) 0.045(3) Uani 1 1 d . U . . .
H104 H 0.216110 -0.125328 0.220707 0.054 Uiso 1 1 calc R U . . .
C113 C 0.0524(9) 0.0820(9) 0.2766(6) 0.049(3) Uani 1 1 d . U . . .
C115 C 0.0356(8) -0.0536(8) 0.3957(6) 0.044(3) Uani 1 1 d . U . . .
C121 C 0.2353(11) -0.0558(11) 0.8247(8) 0.065(4) Uani 1 1 d . U . . .
H121 H 0.251090 -0.027967 0.849755 0.078 Uiso 1 1 calc R U . . .
C129 C -0.0025(9) 0.1618(9) 0.3017(7) 0.054(4) Uani 1 1 d . U . . .
H129 H -0.024668 0.193456 0.293820 0.065 Uiso 1 1 calc R U . . .
C131 C 0.2308(9) -0.1265(8) 0.3443(6) 0.048(3) Uani 1 1 d . U . . .
H131 H 0.251200 -0.144696 0.369525 0.057 Uiso 1 1 calc R U . . .
C146 C 0.1134(8) -0.0054(8) 0.1014(6) 0.045(3) Uani 1 1 d . U . . .
C147 C 0.1634(9) 0.0452(9) 0.6549(6) 0.050(3) Uani 1 1 d . U . . .
H147 H 0.188788 0.069830 0.675525 0.059 Uiso 1 1 calc R U . . .
C152 C 0.1215(9) -0.0015(9) -0.0624(6) 0.051(3) Uani 1 1 d . U . . .
C179 C 0.0714(8) 0.0181(8) 0.0229(6) 0.046(3) Uani 1 1 d . U . . .
H179 H 0.039625 0.032444 0.005445 0.055 Uiso 1 1 calc R U . . .
C187 C -0.0288(9) -0.1135(9) 0.3203(7) 0.048(3) Uani 1 1 d . U . . .
H187 H -0.051455 -0.133604 0.293970 0.058 Uiso 1 1 calc R U . . .
C188 C 0.0891(9) -0.0307(8) 0.5958(6) 0.047(3) Uani 1 1 d . U . . .
H188 H 0.064901 -0.057084 0.575792 0.056 Uiso 1 1 calc R U . . .
C190 C 0.1621(8) -0.0287(8) 0.0198(6) 0.048(3) Uani 1 1 d . U . . .
H190 H 0.192942 -0.045620 0.000203 0.057 Uiso 1 1 calc R U . . .
C198 C 0.0787(8) -0.0197(8) 0.4853(6) 0.044(3) Uani 1 1 d . U . . .
H198 H 0.049345 -0.038632 0.502724 0.053 Uiso 1 1 calc R U . . .
C200 C 0.1461(8) -0.0420(8) 0.1844(6) 0.044(3) Uani 1 1 d . U . . .
H200 H 0.167534 -0.071307 0.165866 0.052 Uiso 1 1 calc R U . . .
C206 C 0.2433(10) 0.1081(9) 0.4170(7) 0.058(4) Uani 1 1 d . U . . .
H206 H 0.256338 0.111701 0.451701 0.069 Uiso 1 1 calc R U . . .
C215 C 0.0701(9) 0.0186(8) 0.0761(6) 0.050(3) Uani 1 1 d . U . . .
H215 H 0.038813 0.035834 0.094955 0.060 Uiso 1 1 calc R U . . .
C220 C 0.1614(8) -0.0297(8) 0.0732(6) 0.045(3) Uani 1 1 d . U . . .
H220 H 0.192083 -0.046252 0.090450 0.055 Uiso 1 1 calc R U . . .
C223 C 0.0173(8) -0.0743(8) 0.3089(6) 0.046(3) Uani 1 1 d . U . . .
H223 H 0.026442 -0.070143 0.273978 0.055 Uiso 1 1 calc R U . . .
C224 C 0.2550(9) 0.1287(9) 0.3310(7) 0.055(4) Uani 1 1 d . U . . .
H224 H 0.275000 0.148109 0.305987 0.066 Uiso 1 1 calc R U . . .
C225 C 0.2701(10) 0.1359(9) 0.3812(7) 0.057(4) Uani 1 1 d . U . . .
H225 H 0.300769 0.161528 0.391518 0.068 Uiso 1 1 calc R U . . .
C228 C 0.1222(10) 0.0117(9) 0.7343(7) 0.055(3) Uani 1 1 d . U . . .
C243 C 0.0195(9) 0.1255(9) 0.2630(7) 0.054(4) Uani 1 1 d . U . . .
H243 H 0.012061 0.130292 0.227931 0.064 Uiso 1 1 calc R U . . .
C244 C 0.2075(12) 0.1129(11) 0.8526(8) 0.070(4) Uani 1 1 d . U . . .
H244 H 0.188616 0.129748 0.825651 0.084 Uiso 1 1 calc R U . . .
C250 C 0.0635(12) -0.1160(11) 0.8500(8) 0.067(4) Uani 1 1 d . U . . .
H250 H 0.100523 -0.132285 0.844702 0.080 Uiso 1 1 calc R U . . .
C264 C 0.0074(9) 0.1528(9) 0.3512(7) 0.055(4) Uani 1 1 d . U . . .
H264 H -0.008345 0.177824 0.378239 0.066 Uiso 1 1 calc R U . . .
C285 C 0.0510(12) 0.1146(11) 0.8110(8) 0.076(5) Uani 1 1 d . U . . .
H285 H 0.084047 0.136153 0.802792 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.082(15) . ?
Zr1 O5 2.320(10) . ?
Zr1 O8 2.341(11) 1_556 ?
Zr1 O10 2.122(12) . ?
Zr1 O14 2.298(11) 1_556 ?
Zr1 O17 2.133(14) . ?
Zr1 O22 2.341(12) . ?
Zr1 O55 2.109(14) . ?
Zr1 C39 2.687(16) . ?
Zr1 C126 2.731(17) 1_556 ?
Fe2 N12 1.872(13) . ?
Fe2 N16 1.863(14) . ?
Fe2 N21 2.020(17) . ?
Fe2 N22 1.972(16) . ?
Fe2 N28 1.936(15) . ?
Fe2 N36 1.945(16) . ?
O2 C283 1.24(3) . ?
O5 C39 1.23(2) . ?
O8 C126 1.29(2) . ?
O10 C226 1.25(2) . ?
O14 C126 1.24(2) . ?
O17 C159 1.31(2) . ?
O22 C39 1.31(2) . ?
O45 C226 1.19(2) . ?
O53 C283 1.31(3) . ?
O55 C288 1.14(2) . ?
O57 C159 1.23(3) . ?
O65 C288 1.25(3) . ?
N12 C13 1.37(2) . ?
N12 C183 1.31(2) . ?
N16 C65 1.35(2) . ?
N16 C138 1.42(3) . ?
N21 C136 1.36(2) . ?
N21 C245 1.34(2) . ?
N22 C134 1.37(2) . ?
N22 C166 1.31(2) . ?
N28 C110 1.37(2) . ?
N28 C185 1.34(2) . ?
N36 C68 1.35(2) . ?
N36 C265 1.36(2) . ?
C1 H1 0.9500 . ?
C1 C119 1.44(2) . ?
C1 C138 1.37(2) . ?
C8 H8 0.9500 . ?
C8 C169 1.40(2) . ?
C8 C229 1.36(2) . ?
C13 C72 1.38(2) . ?
C13 C110 1.47(2) . ?
C39 C229 1.48(2) . ?
C65 C87 1.43(2) . ?
C65 C134 1.45(3) . ?
C68 C183 1.46(2) . ?
C68 C257 1.38(3) . ?
C72 H72 0.9500 . ?
C72 C91 1.37(3) . ?
C87 H87 0.9500 . ?
C87 C119 1.35(3) . ?
C91 C120 1.40(2) . ?
C91 C127 1.54(2) . ?
C107 H107 0.9500 . ?
C107 C174 1.35(2) . ?
C107 C205 1.39(2) . ?
C110 C186 1.35(3) . ?
C119 C219 1.49(2) . ?
C120 H120 0.9500 . ?
C120 C183 1.37(2) . ?
C126 C174 1.47(2) . ?
C127 C161 1.37(3) . ?
C127 C205 1.38(2) . ?
C134 C170 1.38(3) . ?
C136 C138 1.49(2) . ?
C136 C242 1.41(3) . ?
C145 H145 0.9500 . ?
C145 C181 1.36(2) . ?
C145 C219 1.38(2) . ?
C159 H159 0.9500 . ?
C161 H161 0.9500 . ?
C161 C178 1.36(2) . ?
C166 H166 0.9500 . ?
C166 C287 1.43(3) . ?
C169 H169 0.9500 . ?
C169 C219 1.36(3) . ?
C170 H170 0.9500 . ?
C170 C251 1.39(3) . ?
C174 C178 1.42(2) . ?
C178 H178 0.9500 . ?
C181 H181 0.9500 . ?
C181 C229 1.42(3) . ?
C185 H185 0.9500 . ?
C185 C286 1.34(3) . ?
C186 H186 0.9500 . ?
C186 C263 1.39(3) . ?
C205 H205 0.9500 . ?
C226 H226 0.9500 . ?
C242 H242 0.9500 . ?
C242 C273 1.36(3) . ?
C245 H245 0.9500 . ?
C245 C272 1.37(3) . ?
C251 H251 0.9500 . ?
C251 C287 1.41(2) . ?
C253 H253 0.9500 . ?
C253 C257 1.35(3) . ?
C253 C282 1.37(3) . ?
C257 H257 0.9500 . ?
C263 H263 0.9500 . ?
C263 C286 1.37(2) . ?
C265 H265 0.9500 . ?
C265 C282 1.38(3) . ?
C272 H272 0.9500 . ?
C272 C273 1.42(3) . ?
C273 H273 0.9500 . ?
C282 H282 0.9500 . ?
C283 H283 0.9500 . ?
C286 H286 0.9500 . ?
C287 H287 0.9500 . ?
C288 H288 0.9500 . ?
Zr2 O1 2.363(11) 1_554 ?
Zr2 O9 2.263(12) 1_554 ?
Zr2 O21 2.352(11) . ?
Zr2 O24 2.147(15) . ?
Zr2 O30 2.090(13) . ?
Zr2 O33 2.233(11) . ?
Zr2 O39 2.086(15) . ?
Zr2 O62 2.147(15) . ?
Zr2 C36 2.686(16) . ?
Zr2 C70 2.694(17) 1_554 ?
Fe5 N6 1.872(13) . ?
Fe5 N9 1.868(13) . ?
Fe5 N14 1.960(16) . ?
Fe5 N19 2.002(15) . ?
Fe5 N24 1.987(16) . ?
Fe5 N33 1.945(16) . ?
O1 C70 1.30(2) . ?
O9 C70 1.26(2) . ?
O21 C36 1.22(2) . ?
O23 C262 1.26(3) . ?
O24 C209 1.33(2) . ?
O30 C261 1.19(2) . ?
O33 C36 1.29(2) . ?
O39 C262 1.23(2) . ?
O41 C275 1.21(3) . ?
O47 C209 1.17(2) . ?
O51 C261 1.20(2) . ?
O62 C275 1.26(2) . ?
N6 C12 1.40(2) . ?
N6 C216 1.42(2) . ?
N9 C79 1.34(2) . ?
N9 C155 1.35(2) . ?
N14 C97 1.34(2) . ?
N14 C218 1.39(2) . ?
N19 C118 1.36(2) . ?
N19 C180 1.30(2) . ?
N24 C165 1.372(19) . ?
N24 C254 1.37(2) . ?
N33 C158 1.36(2) . ?
N33 C212 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C83 1.40(3) . ?
C2 C216 1.39(2) . ?
C10 C34 1.42(3) . ?
C10 C83 1.48(2) . ?
C10 C217 1.43(2) . ?
C12 C199 1.33(2) . ?
C12 C218 1.48(2) . ?
C34 H34 0.9500 . ?
C34 C59 1.38(2) . ?
C36 C93 1.47(2) . ?
C54 H54 0.9500 . ?
C54 C62 1.36(2) . ?
C54 C196 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C156 1.41(2) . ?
C62 C235 1.46(2) . ?
C62 C258 1.43(2) . ?
C69 H69 0.9500 . ?
C69 C155 1.34(2) . ?
C69 C235 1.35(3) . ?
C70 C156 1.45(2) . ?
C79 C114 1.39(2) . ?
C79 C118 1.46(2) . ?
C83 C199 1.39(2) . ?
C93 C172 1.37(3) . ?
C93 C196 1.43(2) . ?
C97 H97 0.9500 . ?
C97 C230 1.37(3) . ?
C114 H114 0.9500 . ?
C114 C235 1.42(2) . ?
C118 C252 1.33(3) . ?
C155 C158 1.47(3) . ?
C156 C168 1.45(3) . ?
C158 C266 1.36(3) . ?
C165 C216 1.46(3) . ?
C165 C256 1.43(3) . ?
C168 H168 0.9500 . ?
C168 C217 1.38(2) . ?
C172 H172 0.9500 . ?
C172 C258 1.35(2) . ?
C180 H180 0.9500 . ?
C180 C271 1.37(3) . ?
C196 H196 0.9500 . ?
C199 H199 0.9500 . ?
C209 H209 0.9500 . ?
C212 H212 0.9500 . ?
C212 C270 1.36(3) . ?
C214 H214 0.9500 . ?
C214 C218 1.38(3) . ?
C214 C274 1.38(2) . ?
C217 H217 0.9500 . ?
C230 H230 0.9500 . ?
C230 C274 1.43(3) . ?
C237 H237 0.9500 . ?
C237 C240 1.36(2) . ?
C237 C256 1.37(3) . ?
C240 H240 0.9500 . ?
C240 C254 1.40(3) . ?
C252 H252 0.9500 . ?
C252 C259 1.43(3) . ?
C254 H254 0.9500 . ?
C256 H256 0.9500 . ?
C258 H258 0.9500 . ?
C259 H259 0.9500 . ?
C259 C271 1.39(3) . ?
C261 H261 0.9500 . ?
C262 H262 0.9500 . ?
C266 H266 0.9500 . ?
C266 C278 1.39(3) . ?
C270 H270 0.9500 . ?
C270 C278 1.36(3) . ?
C271 H271 0.9500 . ?
C274 H274 0.9500 . ?
C275 H275 0.9500 . ?
C278 H278 0.9500 . ?
Zr3 O3 2.326(11) 1_556 ?
Zr3 O6 2.336(12) . ?
Zr3 O15 2.279(10) . ?
Zr3 O34 2.111(13) . ?
Zr3 O36 2.280(12) 1_556 ?
Zr3 O52 2.164(15) . ?
Zr3 O58 2.102(15) . ?
Zr3 O59 2.057(16) . ?
Zr3 C7 2.656(16) 1_556 ?
Zr3 C49 2.674(16) . ?
Fe4 N1 1.866(13) . ?
Fe4 N10 1.873(13) . ?
Fe4 N15 1.954(15) . ?
Fe4 N20 2.003(16) . ?
Fe4 N23 1.964(15) . ?
Fe4 N26 1.972(17) . ?
O3 C7 1.31(2) . ?
O6 C49 1.30(2) . ?
O15 C49 1.23(2) . ?
O34 C248 1.19(3) . ?
O36 C7 1.24(2) . ?
O48 C233 1.27(3) . ?
O52 C233 1.22(2) . ?
O56 C280 1.31(3) . ?
O58 C204 1.28(3) . ?
O59 C280 1.07(3) . ?
O70 C204 1.16(3) . ?
O71 C248 1.23(3) . ?
N1 C100 1.36(2) . ?
N1 C222 1.35(2) . ?
N10 C32 1.37(3) . ?
N10 C94 1.42(2) . ?
N15 C89 1.35(2) . ?
N15 C202 1.35(2) . ?
N20 C20 1.363(19) . ?
N20 C96 1.31(2) . ?
N23 C64 1.34(2) . ?
N23 C163 1.35(2) . ?
N26 C38 1.34(2) . ?
N26 C46 1.39(2) . ?
C7 C211 1.50(2) . ?
C15 C49 1.49(2) . ?
C15 C164 1.41(2) . ?
C15 C182 1.40(2) . ?
C16 C66 1.44(3) . ?
C16 C112 1.41(2) . ?
C16 C135 1.47(2) . ?
C20 C94 1.43(3) . ?
C20 C95 1.38(3) . ?
C31 H31 0.9500 . ?
C31 C177 1.41(2) . ?
C31 C222 1.38(2) . ?
C32 C46 1.48(3) . ?
C32 C112 1.39(2) . ?
C38 H38 0.9500 . ?
C38 C210 1.37(3) . ?
C46 C194 1.32(3) . ?
C56 H56 0.9500 . ?
C56 C86 1.39(2) . ?
C56 C211 1.44(2) . ?
C60 H60 0.9500 . ?
C60 C149 1.39(2) . ?
C60 C182 1.34(2) . ?
C64 C222 1.46(2) . ?
C64 C231 1.37(3) . ?
C66 H66 0.9500 . ?
C66 C94 1.39(2) . ?
C81 H81 0.9500 . ?
C81 C100 1.36(2) . ?
C81 C177 1.40(2) . ?
C86 H86 0.9500 . ?
C86 C135 1.40(3) . ?
C89 H89 0.9500 . ?
C89 C151 1.37(3) . ?
C95 H95 0.9500 . ?
C95 C175 1.45(3) . ?
C96 H96 0.9500 . ?
C96 C184 1.41(3) . ?
C100 C202 1.49(2) . ?
C112 H112 0.9500 . ?
C116 H116 0.9500 . ?
C116 C137 1.39(2) . ?
C116 C211 1.35(3) . ?
C124 H124 0.9500 . ?
C124 C149 1.38(2) . ?
C124 C164 1.40(2) . ?
C135 C137 1.40(2) . ?
C137 H137 0.9500 . ?
C143 H143 0.9500 . ?
C143 C163 1.36(3) . ?
C143 C279 1.38(2) . ?
C149 C177 1.47(2) . ?
C151 H151 0.9500 . ?
C151 C197 1.38(2) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C175 H175 0.9500 . ?
C175 C184 1.37(2) . ?
C182 H182 0.9500 . ?
C184 H184 0.9500 . ?
C194 H194 0.9500 . ?
C194 C236 1.42(3) . ?
C197 H197 0.9500 . ?
C197 C207 1.37(3) . ?
C202 C207 1.36(2) . ?
C204 H204 0.9500 . ?
C207 H207 0.9500 . ?
C210 H210 0.9500 . ?
C210 C236 1.39(3) . ?
C231 H231 0.9500 . ?
C231 C279 1.39(2) . ?
C233 H233 0.9500 . ?
C236 H236 0.9500 . ?
C248 H248 0.9500 . ?
C279 H279 0.9500 . ?
C280 H280 0.9500 . ?
Zr4 O4 2.154(16) . ?
Zr4 O7 2.303(11) 1_554 ?
Zr4 O11 2.108(13) . ?
Zr4 O12 2.158(14) . ?
Zr4 O37 2.268(11) . ?
Zr4 O46 2.312(13) . ?
Zr4 O49 2.248(11) 1_554 ?
Zr4 O54 2.016(15) . ?
Zr4 C35 2.655(16) 1_554 ?
Zr4 C193 2.621(17) . ?
Fe6 N5 1.866(14) . ?
Fe6 N25 1.941(16) . ?
Fe6 N27 1.992(16) . ?
Fe6 N30 1.863(14) . ?
Fe6 N34 1.991(17) . ?
Fe6 N35 1.908(15) . ?
O4 C241 1.24(3) . ?
O7 C35 1.26(2) . ?
O11 C268 1.26(2) . ?
O12 C276 1.24(3) . ?
O31 C241 1.22(3) . ?
O37 C193 1.24(2) . ?
O46 C193 1.28(2) . ?
O49 C35 1.24(2) . ?
O50 C268 1.19(2) . ?
O54 C249 1.22(3) . ?
O64 C249 1.17(3) . ?
O68 C276 1.21(3) . ?
N5 C18 1.35(2) . ?
N5 C61 1.36(2) . ?
N25 C150 1.38(2) . ?
N25 C195 1.36(2) . ?
N27 C106 1.40(2) . ?
N27 C108 1.31(2) . ?
N30 C26 1.33(2) . ?
N30 C148 1.38(2) . ?
N34 C176 1.39(2) . ?
N34 C221 1.36(3) . ?
N35 C37 1.35(2) . ?
N35 C50 1.38(2) . ?
C18 C58 1.40(2) . ?
C18 C106 1.49(2) . ?
C22 H22 0.9500 . ?
C22 C133 1.39(2) . ?
C22 C239 1.36(2) . ?
C24 C122 1.50(2) . ?
C24 C239 1.38(3) . ?
C24 C277 1.42(3) . ?
C26 C195 1.49(2) . ?
C26 C234 1.36(2) . ?
C27 H27 0.9500 . ?
C27 C105 1.39(2) . ?
C27 C150 1.35(3) . ?
C35 C41 1.47(2) . ?
C37 H37 0.9500 . ?
C37 C171 1.38(3) . ?
C41 C43 1.36(2) . ?
C41 C141 1.40(2) . ?
C43 H43 0.9500 . ?
C43 C139 1.38(2) . ?
C50 C84 1.35(3) . ?
C50 C148 1.43(2) . ?
C58 H58 0.9500 . ?
C58 C122 1.41(2) . ?
C61 C142 1.40(2) . ?
C61 C176 1.43(3) . ?
C84 H84 0.9500 . ?
C84 C267 1.34(2) . ?
C102 H102 0.9500 . ?
C102 C189 1.39(2) . ?
C102 C221 1.38(3) . ?
C105 H105 0.9500 . ?
C105 C109 1.40(3) . ?
C106 C153 1.40(3) . ?
C108 H108 0.9500 . ?
C108 C167 1.40(3) . ?
C109 H109 0.9500 . ?
C109 C195 1.38(3) . ?
C122 C142 1.40(3) . ?
C128 C140 1.36(2) . ?
C128 C154 1.47(2) . ?
C128 C234 1.41(2) . ?
C133 C193 1.50(2) . ?
C133 C284 1.42(3) . ?
C139 H139 0.9500 . ?
C139 C154 1.40(2) . ?
C140 H140 0.9500 . ?
C140 C148 1.37(2) . ?
C141 H141 0.9500 . ?
C141 C173 1.41(2) . ?
C142 H142 0.9500 . ?
C150 H150 0.9500 . ?
C153 H153 0.9500 . ?
C153 C232 1.35(2) . ?
C154 C173 1.43(2) . ?
C167 H167 0.9500 . ?
C167 C232 1.42(3) . ?
C171 H171 0.9500 . ?
C171 C267 1.38(2) . ?
C173 H173 0.9500 . ?
C176 C246 1.43(3) . ?
C189 H189 0.9500 . ?
C189 C246 1.38(3) . ?
C221 H221 0.9500 . ?
C232 H232 0.9500 . ?
C234 H234 0.9500 . ?
C239 H239 0.9500 . ?
C241 H241 0.9500 . ?
C246 H246 0.9500 . ?
C249 H249 0.9500 . ?
C267 H267 0.9500 . ?
C268 H268 0.9500 . ?
C276 H276 0.9500 . ?
C277 H277 0.9500 . ?
C277 C284 1.36(3) . ?
C284 H284 0.9500 . ?
Zr5 O13 2.308(11) 1_554 ?
Zr5 O19 2.121(13) . ?
Zr5 O20 2.127(14) . ?
Zr5 O26 2.262(11) . ?
Zr5 O27 2.287(12) . ?
Zr5 O38 2.061(15) . ?
Zr5 O40 2.299(11) 1_554 ?
Zr5 O42 2.136(15) . ?
Zr5 C23 2.674(18) . ?
Zr5 C101 2.677(16) 1_554 ?
Fe3 N3 1.988(15) . ?
Fe3 N4 1.872(13) . ?
Fe3 N7 1.981(17) . ?
Fe3 N8 1.915(15) . ?
Fe3 N18 1.883(13) . ?
Fe3 N29 2.010(17) . ?
O13 C101 1.28(2) . ?
O19 C203 1.21(2) . ?
O20 C238 1.26(2) . ?
O26 C23 1.29(2) . ?
O27 C23 1.27(2) . ?
O29 C192 1.24(3) . ?
O38 C281 1.25(3) . ?
O40 C101 1.28(2) . ?
O42 C192 1.25(3) . ?
O43 C238 1.26(2) . ?
O63 C281 1.22(3) . ?
O69 C203 1.26(3) . ?
N3 C125 1.34(2) . ?
N3 C213 1.30(2) . ?
N4 C19 1.34(2) . ?
N4 C67 1.38(2) . ?
N7 C25 1.40(2) . ?
N7 C52 1.38(2) . ?
N8 C47 1.338(19) . ?
N8 C117 1.32(2) . ?
N18 C29 1.34(2) . ?
N18 C123 1.36(2) . ?
N29 C99 1.35(2) . ?
N29 C162 1.34(2) . ?
C3 H3 0.9500 . ?
C3 C33 1.42(2) . ?
C3 C67 1.39(2) . ?
C9 C101 1.46(2) . ?
C9 C103 1.38(2) . ?
C9 C247 1.46(3) . ?
C14 H14 0.9500 . ?
C14 C123 1.41(2) . ?
C14 C130 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C47 1.43(3) . ?
C17 C269 1.43(2) . ?
C19 C99 1.47(3) . ?
C19 C160 1.40(2) . ?
C23 C48 1.45(2) . ?
C25 C67 1.47(2) . ?
C25 C157 1.37(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C28 C130 1.32(2) . ?
C29 C125 1.44(2) . ?
C33 C76 1.50(2) . ?
C33 C160 1.39(3) . ?
C47 C123 1.43(2) . ?
C48 C98 1.38(3) . ?
C48 C227 1.40(3) . ?
C51 H51 0.9500 . ?
C51 C76 1.42(3) . ?
C51 C103 1.37(2) . ?
C52 H52 0.9500 . ?
C52 C208 1.39(3) . ?
C76 C191 1.41(2) . ?
C77 H77 0.9500 . ?
C77 C80 1.43(2) . ?
C77 C227 1.41(2) . ?
C80 C82 1.35(3) . ?
C80 C130 1.49(2) . ?
C82 H82 0.9500 . ?
C82 C98 1.41(2) . ?
C90 H90 0.9500 . ?
C90 C117 1.39(3) . ?
C90 C269 1.36(2) . ?
C92 H92 0.9500 . ?
C92 C132 1.42(3) . ?
C92 C255 1.46(3) . ?
C98 H98 0.9500 . ?
C99 C201 1.39(3) . ?
C103 H103 0.9500 . ?
C111 H111 0.9500 . ?
C111 C162 1.40(3) . ?
C111 C260 1.41(2) . ?
C117 H117 0.9500 . ?
C125 C132 1.39(3) . ?
C132 H132 0.9500 . ?
C144 H144 0.9500 . ?
C144 C157 1.40(2) . ?
C144 C208 1.42(2) . ?
C157 H157 0.9500 . ?
C160 H160 0.9500 . ?
C162 H162 0.9500 . ?
C191 H191 0.9500 . ?
C191 C247 1.39(2) . ?
C192 H192 0.9500 . ?
C201 H201 0.9500 . ?
C201 C260 1.43(3) . ?
C203 H203 0.9500 . ?
C208 H208 0.9500 . ?
C213 H213 0.9500 . ?
C213 C255 1.40(3) . ?
C227 H227 0.9500 . ?
C238 H238 0.9500 . ?
C247 H247 0.9500 . ?
C255 H255 0.9500 . ?
C260 H260 0.9500 . ?
C269 H269 0.9500 . ?
C281 H281 0.9500 . ?
Zr6 O16 2.324(11) 1_556 ?
Zr6 O18 2.307(12) . ?
Zr6 O25 2.254(11) 1_556 ?
Zr6 O28 2.109(15) . ?
Zr6 O32 2.258(12) . ?
Zr6 O35 2.112(15) . ?
Zr6 O44 2.109(13) . ?
Zr6 O61 2.104(15) . ?
Zr6 C152 2.659(16) 1_556 ?
Zr6 C228 2.690(18) . ?
Fe1 N2 1.859(13) . ?
Fe1 N11 2.015(15) . ?
Fe1 N13 1.969(16) . ?
Fe1 N17 1.991(16) . ?
Fe1 N31 1.849(13) . ?
Fe1 N32 1.959(16) . ?
O16 C152 1.22(2) . ?
O18 C228 1.29(2) . ?
O25 C152 1.29(2) . ?
O28 C250 1.31(3) . ?
O32 C228 1.28(2) . ?
O35 C244 1.29(3) . ?
O44 C121 1.22(3) . ?
O60 C285 1.31(3) . ?
O61 C285 1.24(3) . ?
O66 C121 1.17(3) . ?
O67 C244 1.16(3) . ?
O72 C250 1.17(3) . ?
N2 C11 1.38(2) . ?
N2 C71 1.31(2) . ?
N11 C115 1.365(19) . ?
N11 C223 1.33(2) . ?
N13 C57 1.33(2) . ?
N13 C74 1.38(2) . ?
N17 C53 1.32(2) . ?
N17 C85 1.32(2) . ?
N31 C40 1.39(2) . ?
N31 C88 1.40(2) . ?
N32 C55 1.33(2) . ?
N32 C113 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C73 1.41(3) . ?
C4 C188 1.36(2) . ?
C5 C6 1.39(3) . ?
C5 C146 1.48(2) . ?
C5 C200 1.44(2) . ?
C6 H6 0.9500 . ?
C6 C11 1.34(2) . ?
C11 C113 1.48(3) . ?
C21 H21 0.9500 . ?
C21 C45 1.47(3) . ?
C21 C147 1.35(2) . ?
C30 C42 1.46(2) . ?
C30 C45 1.48(2) . ?
C30 C198 1.38(3) . ?
C40 C42 1.36(2) . ?
C40 C74 1.51(2) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C63 1.40(3) . ?
C44 C187 1.35(2) . ?
C45 C188 1.41(2) . ?
C53 C71 1.50(2) . ?
C53 C104 1.33(3) . ?
C55 H55 0.9500 . ?
C55 C264 1.35(3) . ?
C57 H57 0.9500 . ?
C57 C224 1.42(3) . ?
C63 H63 0.9500 . ?
C63 C115 1.35(3) . ?
C71 C200 1.38(2) . ?
C73 C147 1.41(3) . ?
C73 C228 1.46(2) . ?
C74 C206 1.39(3) . ?
C75 C152 1.51(2) . ?
C75 C179 1.36(2) . ?
C75 C190 1.39(3) . ?
C78 H78 0.9500 . ?
C78 C104 1.35(2) . ?
C78 C131 1.38(2) . ?
C85 H85 0.9500 . ?
C85 C131 1.38(3) . ?
C88 C115 1.49(3) . ?
C88 C198 1.36(2) . ?
C104 H104 0.9500 . ?
C113 C243 1.36(3) . ?
C121 H121 0.9500 . ?
C129 H129 0.9500 . ?
C129 C243 1.36(3) . ?
C129 C264 1.35(2) . ?
C131 H131 0.9500 . ?
C146 C215 1.36(3) . ?
C146 C220 1.43(2) . ?
C147 H147 0.9500 . ?
C179 H179 0.9500 . ?
C179 C215 1.39(2) . ?
C187 H187 0.9500 . ?
C187 C223 1.45(3) . ?
C188 H188 0.9500 . ?
C190 H190 0.9500 . ?
C190 C220 1.40(2) . ?
C198 H198 0.9500 . ?
C200 H200 0.9500 . ?
C206 H206 0.9500 . ?
C206 C225 1.34(3) . ?
C215 H215 0.9500 . ?
C220 H220 0.9500 . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
C224 C225 1.35(3) . ?
C225 H225 0.9500 . ?
C243 H243 0.9500 . ?
C244 H244 0.9500 . ?
C250 H250 0.9500 . ?
C264 H264 0.9500 . ?
C285 H285 0.9500 . ?

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
O2 Zr1 O5 129.6(5) . . ?
O2 Zr1 O8 77.9(5) . 1_556 ?
O2 Zr1 O10 95.6(5) . . ?
O2 Zr1 O14 79.3(5) . 1_556 ?
O2 Zr1 O17 155.2(5) . . ?
O2 Zr1 O22 73.3(5) . . ?
O2 Zr1 O55 90.1(5) . . ?
O2 Zr1 C39 102.4(6) . . ?
O2 Zr1 C126 75.9(6) . 1_556 ?
O5 Zr1 O8 144.3(4) . 1_556 ?
O5 Zr1 O22 56.5(4) . . ?
O5 Zr1 C39 27.3(5) . . ?
O5 Zr1 C126 154.4(6) . 1_556 ?
O8 Zr1 O22 137.5(4) 1_556 . ?
O8 Zr1 C39 152.6(5) 1_556 . ?
O8 Zr1 C126 28.2(5) 1_556 1_556 ?
O10 Zr1 O5 78.7(4) . . ?
O10 Zr1 O8 75.8(4) . 1_556 ?
O10 Zr1 O14 130.7(4) . 1_556 ?
O10 Zr1 O17 90.0(5) . . ?
O10 Zr1 O22 76.6(5) . . ?
O10 Zr1 C39 77.0(5) . . ?
O10 Zr1 C126 104.0(5) . 1_556 ?
O14 Zr1 O5 140.5(5) 1_556 . ?
O14 Zr1 O8 55.1(4) 1_556 1_556 ?
O14 Zr1 O22 143.4(4) 1_556 . ?
O14 Zr1 C39 152.3(5) 1_556 . ?
O14 Zr1 C126 26.9(5) 1_556 1_556 ?
O17 Zr1 O5 75.2(5) . . ?
O17 Zr1 O8 80.2(5) . 1_556 ?
O17 Zr1 O14 78.7(5) . 1_556 ?
O17 Zr1 O22 131.4(4) . . ?
O17 Zr1 C39 102.4(5) . . ?
O17 Zr1 C126 79.3(5) . 1_556 ?
O22 Zr1 C39 29.3(5) . . ?
O22 Zr1 C126 149.1(5) . 1_556 ?
O55 Zr1 O5 77.4(5) . . ?
O55 Zr1 O8 131.1(4) . 1_556 ?
O55 Zr1 O10 153.1(4) . . ?
O55 Zr1 O14 76.2(4) . 1_556 ?
O55 Zr1 O17 95.7(6) . . ?
O55 Zr1 O22 80.0(5) . . ?
O55 Zr1 C39 76.1(5) . . ?
O55 Zr1 C126 103.0(5) . 1_556 ?
C39 Zr1 C126 178.1(6) . 1_556 ?
N12 Fe2 N21 95.5(6) . . ?
N12 Fe2 N22 102.9(7) . . ?
N12 Fe2 N28 81.3(6) . . ?
N12 Fe2 N36 80.2(6) . . ?
N16 Fe2 N12 174.7(7) . . ?
N16 Fe2 N21 81.8(7) . . ?
N16 Fe2 N22 80.0(7) . . ?
N16 Fe2 N28 103.4(6) . . ?
N16 Fe2 N36 95.1(6) . . ?
N22 Fe2 N21 161.5(6) . . ?
N28 Fe2 N21 95.2(7) . . ?
N28 Fe2 N22 85.7(6) . . ?
N28 Fe2 N36 161.4(6) . . ?
N36 Fe2 N21 89.0(7) . . ?
N36 Fe2 N22 96.1(7) . . ?
C283 O2 Zr1 141.8(16) . . ?
C39 O5 Zr1 93.2(10) . . ?
C126 O8 Zr1 93.0(10) . 1_554 ?
C226 O10 Zr1 135.8(12) . . ?
C126 O14 Zr1 96.3(11) . 1_554 ?
C159 O17 Zr1 132.8(14) . . ?
C39 O22 Zr1 90.1(11) . . ?
C288 O55 Zr1 136.1(17) . . ?
C13 N12 Fe2 119.9(12) . . ?
C183 N12 Fe2 121.0(12) . . ?
C183 N12 C13 118.5(14) . . ?
C65 N16 Fe2 120.8(14) . . ?
C65 N16 C138 118.7(14) . . ?
C138 N16 Fe2 119.6(11) . . ?
C136 N21 Fe2 113.4(12) . . ?
C245 N21 Fe2 126.3(13) . . ?
C245 N21 C136 120.3(18) . . ?
C134 N22 Fe2 114.5(13) . . ?
C166 N22 Fe2 127.5(12) . . ?
C166 N22 C134 117.6(17) . . ?
C110 N28 Fe2 115.0(12) . . ?
C185 N28 Fe2 127.5(11) . . ?
C185 N28 C110 116.6(16) . . ?
C68 N36 Fe2 114.2(12) . . ?
C68 N36 C265 116.7(16) . . ?
C265 N36 Fe2 129.1(13) . . ?
C119 C1 H1 120.6 . . ?
C138 C1 H1 120.6 . . ?
C138 C1 C119 118.8(18) . . ?
C169 C8 H8 119.7 . . ?
C229 C8 H8 119.7 . . ?
C229 C8 C169 120.6(19) . . ?
N12 C13 C72 121.9(17) . . ?
N12 C13 C110 109.1(13) . . ?
C72 C13 C110 128.8(16) . . ?
O5 C39 Zr1 59.6(8) . . ?
O5 C39 O22 120.1(14) . . ?
O5 C39 C229 123.6(16) . . ?
O22 C39 Zr1 60.6(8) . . ?
O22 C39 C229 116.3(18) . . ?
C229 C39 Zr1 174.3(14) . . ?
N16 C65 C87 118.5(18) . . ?
N16 C65 C134 110.0(15) . . ?
C87 C65 C134 131.3(17) . . ?
N36 C68 C183 114.4(17) . . ?
N36 C68 C257 121.2(16) . . ?
C257 C68 C183 124.2(16) . . ?
C13 C72 H72 120.6 . . ?
C91 C72 C13 118.7(16) . . ?
C91 C72 H72 120.6 . . ?
C65 C87 H87 118.0 . . ?
C119 C87 C65 123.9(17) . . ?
C119 C87 H87 118.0 . . ?
C72 C91 C120 118.7(15) . . ?
C72 C91 C127 121.1(16) . . ?
C120 C91 C127 120.0(17) . . ?
C174 C107 H107 119.0 . . ?
C174 C107 C205 122.0(17) . . ?
C205 C107 H107 119.0 . . ?
N28 C110 C13 113.9(16) . . ?
C186 C110 N28 122.7(17) . . ?
C186 C110 C13 123.4(15) . . ?
C1 C119 C219 119.8(17) . . ?
C87 C119 C1 116.9(15) . . ?
C87 C119 C219 123.2(16) . . ?
C91 C120 H120 120.3 . . ?
C183 C120 C91 119.5(18) . . ?
C183 C120 H120 120.3 . . ?
O8 C126 Zr1 58.9(8) . 1_554 ?
O8 C126 C174 121.3(16) . . ?
O14 C126 Zr1 56.7(8) . 1_554 ?
O14 C126 O8 115.5(15) . . ?
O14 C126 C174 123.2(18) . . ?
C174 C126 Zr1 176.3(15) . 1_554 ?
C161 C127 C91 121.7(15) . . ?
C161 C127 C205 118.0(15) . . ?
C205 C127 C91 120.1(17) . . ?
N22 C134 C65 113.2(17) . . ?
N22 C134 C170 121.7(18) . . ?
C170 C134 C65 125.1(15) . . ?
N21 C136 C138 115.3(18) . . ?
N21 C136 C242 120.6(16) . . ?
C242 C136 C138 124.0(17) . . ?
N16 C138 C136 109.4(15) . . ?
C1 C138 N16 122.8(16) . . ?
C1 C138 C136 127.5(19) . . ?
C181 C145 H145 118.8 . . ?
C181 C145 C219 122.4(19) . . ?
C219 C145 H145 118.8 . . ?
O17 C159 H159 117.5 . . ?
O57 C159 O17 125(2) . . ?
O57 C159 H159 117.5 . . ?
C127 C161 H161 118.7 . . ?
C178 C161 C127 122.6(17) . . ?
C178 C161 H161 118.7 . . ?
N22 C166 H166 117.3 . . ?
N22 C166 C287 125.3(17) . . ?
C287 C166 H166 117.3 . . ?
C8 C169 H169 119.0 . . ?
C219 C169 C8 122.0(17) . . ?
C219 C169 H169 119.0 . . ?
C134 C170 H170 119.6 . . ?
C134 C170 C251 120.7(17) . . ?
C251 C170 H170 119.6 . . ?
C107 C174 C126 120.1(16) . . ?
C107 C174 C178 117.4(15) . . ?
C178 C174 C126 122.3(17) . . ?
C161 C178 C174 119.6(18) . . ?
C161 C178 H178 120.2 . . ?
C174 C178 H178 120.2 . . ?
C145 C181 H181 119.9 . . ?
C145 C181 C229 120.2(16) . . ?
C229 C181 H181 119.9 . . ?
N12 C183 C68 109.6(14) . . ?
N12 C183 C120 122.5(16) . . ?
C120 C183 C68 127.9(18) . . ?
N28 C185 H185 118.5 . . ?
C286 C185 N28 123.0(17) . . ?
C286 C185 H185 118.5 . . ?
C110 C186 H186 120.5 . . ?
C110 C186 C263 119.0(17) . . ?
C263 C186 H186 120.5 . . ?
C107 C205 H205 120.0 . . ?
C127 C205 C107 120.1(18) . . ?
C127 C205 H205 120.0 . . ?
C145 C219 C119 120.6(18) . . ?
C169 C219 C119 121.6(16) . . ?
C169 C219 C145 116.9(16) . . ?
O10 C226 H226 117.8 . . ?
O45 C226 O10 124(2) . . ?
O45 C226 H226 117.8 . . ?
C8 C229 C39 121.9(18) . . ?
C8 C229 C181 117.0(15) . . ?
C181 C229 C39 121.0(16) . . ?
C136 C242 H242 119.7 . . ?
C273 C242 C136 121(2) . . ?
C273 C242 H242 119.7 . . ?
N21 C245 H245 120.1 . . ?
N21 C245 C272 119.8(18) . . ?
C272 C245 H245 120.1 . . ?
C170 C251 H251 120.8 . . ?
C170 C251 C287 118(2) . . ?
C287 C251 H251 120.8 . . ?
C257 C253 H253 119.5 . . ?
C257 C253 C282 121(2) . . ?
C282 C253 H253 119.5 . . ?
C68 C257 H257 119.9 . . ?
C253 C257 C68 120.1(19) . . ?
C253 C257 H257 119.9 . . ?
C186 C263 H263 120.9 . . ?
C286 C263 C186 118.2(19) . . ?
C286 C263 H263 120.9 . . ?
N36 C265 H265 117.8 . . ?
N36 C265 C282 124.3(17) . . ?
C282 C265 H265 117.8 . . ?
C245 C272 H272 119.1 . . ?
C245 C272 C273 121.8(18) . . ?
C273 C272 H272 119.1 . . ?
C242 C273 C272 116(2) . . ?
C242 C273 H273 122.0 . . ?
C272 C273 H273 122.0 . . ?
C253 C282 C265 116.1(19) . . ?
C253 C282 H282 121.9 . . ?
C265 C282 H282 121.9 . . ?
O2 C283 O53 129(2) . . ?
O2 C283 H283 115.4 . . ?
O53 C283 H283 115.4 . . ?
C185 C286 C263 120.4(19) . . ?
C185 C286 H286 119.8 . . ?
C263 C286 H286 119.8 . . ?
C166 C287 H287 122.0 . . ?
C251 C287 C166 116.0(19) . . ?
C251 C287 H287 122.0 . . ?
O55 C288 O65 130(3) . . ?
O55 C288 H288 115.0 . . ?
O65 C288 H288 115.0 . . ?
O1 Zr2 C36 153.8(6) 1_554 . ?
O1 Zr2 C70 28.9(5) 1_554 1_554 ?
O9 Zr2 O1 56.6(5) 1_554 1_554 ?
O9 Zr2 O21 143.5(5) 1_554 . ?
O9 Zr2 C36 149.6(6) 1_554 . ?
O9 Zr2 C70 27.7(5) 1_554 1_554 ?
O21 Zr2 O1 141.3(4) . 1_554 ?
O21 Zr2 C36 27.1(5) . . ?
O21 Zr2 C70 154.2(5) . 1_554 ?
O24 Zr2 O1 76.0(5) . 1_554 ?
O24 Zr2 O9 132.5(5) . 1_554 ?
O24 Zr2 O21 77.0(5) . . ?
O24 Zr2 O33 80.5(5) . . ?
O24 Zr2 O62 154.3(5) . . ?
O24 Zr2 C36 77.8(6) . . ?
O24 Zr2 C70 104.8(6) . 1_554 ?
O30 Zr2 O1 76.9(5) . 1_554 ?
O30 Zr2 O9 82.5(5) . 1_554 ?
O30 Zr2 O21 75.9(4) . . ?
O30 Zr2 O24 89.8(5) . . ?
O30 Zr2 O33 131.4(4) . . ?
O30 Zr2 O62 93.3(6) . . ?
O30 Zr2 C36 102.9(5) . . ?
O30 Zr2 C70 78.3(5) . 1_554 ?
O33 Zr2 O1 143.1(5) . 1_554 ?
O33 Zr2 O9 136.9(5) . 1_554 ?
O33 Zr2 O21 55.5(4) . . ?
O33 Zr2 C36 28.5(5) . . ?
O33 Zr2 C70 150.2(5) . 1_554 ?
O39 Zr2 O1 77.1(5) . 1_554 ?
O39 Zr2 O9 78.5(5) . 1_554 ?
O39 Zr2 O21 129.7(5) . . ?
O39 Zr2 O24 89.4(6) . . ?
O39 Zr2 O30 153.3(4) . . ?
O39 Zr2 O33 74.6(4) . . ?
O39 Zr2 O62 98.8(5) . . ?
O39 Zr2 C36 103.0(5) . . ?
O39 Zr2 C70 76.1(5) . 1_554 ?
O62 Zr2 O1 129.5(5) . 1_554 ?
O62 Zr2 O9 73.1(5) . 1_554 ?
O62 Zr2 O21 79.1(5) . . ?
O62 Zr2 O33 78.4(5) . . ?
O62 Zr2 C36 76.7(6) . . ?
O62 Zr2 C70 100.8(6) . 1_554 ?
C36 Zr2 C70 177.2(6) . 1_554 ?
N6 Fe5 N14 81.2(6) . . ?
N6 Fe5 N19 96.4(6) . . ?
N6 Fe5 N24 81.4(6) . . ?
N6 Fe5 N33 101.8(6) . . ?
N9 Fe5 N6 176.6(7) . . ?
N9 Fe5 N14 96.3(6) . . ?
N9 Fe5 N19 81.3(6) . . ?
N9 Fe5 N24 101.2(6) . . ?
N9 Fe5 N33 80.5(6) . . ?
N14 Fe5 N19 93.1(6) . . ?
N14 Fe5 N24 162.2(5) . . ?
N24 Fe5 N19 92.4(6) . . ?
N33 Fe5 N14 89.7(7) . . ?
N33 Fe5 N19 161.8(6) . . ?
N33 Fe5 N24 90.3(6) . . ?
C70 O1 Zr2 89.8(10) . 1_556 ?
C70 O9 Zr2 95.5(12) . 1_556 ?
C36 O21 Zr2 91.9(10) . . ?
C209 O24 Zr2 140.0(13) . . ?
C261 O30 Zr2 136.0(13) . . ?
C36 O33 Zr2 95.7(10) . . ?
C262 O39 Zr2 138.3(16) . . ?
C275 O62 Zr2 134.5(16) . . ?
C12 N6 Fe5 121.3(11) . . ?
C12 N6 C216 119.9(14) . . ?
C216 N6 Fe5 118.4(13) . . ?
C79 N9 Fe5 119.9(11) . . ?
C79 N9 C155 118.6(14) . . ?
C155 N9 Fe5 121.1(12) . . ?
C97 N14 Fe5 130.7(13) . . ?
C97 N14 C218 115.1(17) . . ?
C218 N14 Fe5 114.2(11) . . ?
C118 N19 Fe5 112.0(11) . . ?
C180 N19 Fe5 125.8(13) . . ?
C180 N19 C118 122.2(17) . . ?
C165 N24 Fe5 115.7(13) . . ?
C254 N24 Fe5 128.4(11) . . ?
C254 N24 C165 115.9(16) . . ?
C158 N33 Fe5 115.3(13) . . ?
C158 N33 C212 117.9(16) . . ?
C212 N33 Fe5 126.9(12) . . ?
C83 C2 H2 120.3 . . ?
C216 C2 H2 120.3 . . ?
C216 C2 C83 119.4(17) . . ?
C34 C10 C83 122.8(16) . . ?
C34 C10 C217 117.5(16) . . ?
C217 C10 C83 119.5(18) . . ?
N6 C12 C218 107.7(14) . . ?
C199 C12 N6 118.9(17) . . ?
C199 C12 C218 133(2) . . ?
C10 C34 H34 119.4 . . ?
C59 C34 C10 121.1(17) . . ?
C59 C34 H34 119.4 . . ?
O21 C36 Zr2 61.0(9) . . ?
O21 C36 O33 116.8(15) . . ?
O21 C36 C93 125.0(17) . . ?
O33 C36 Zr2 55.8(8) . . ?
O33 C36 C93 118.1(17) . . ?
C93 C36 Zr2 173.9(14) . . ?
C62 C54 H54 118.3 . . ?
C62 C54 C196 123.5(16) . . ?
C196 C54 H54 118.3 . . ?
C34 C59 H59 119.5 . . ?
C34 C59 C156 121.1(19) . . ?
C156 C59 H59 119.5 . . ?
C54 C62 C235 124.9(16) . . ?
C54 C62 C258 116.0(15) . . ?
C258 C62 C235 118.9(17) . . ?
C155 C69 H69 117.9 . . ?
C155 C69 C235 124.3(17) . . ?
C235 C69 H69 117.9 . . ?
O1 C70 Zr2 61.3(8) . 1_556 ?
O1 C70 C156 121.8(17) . . ?
O9 C70 Zr2 56.7(9) . 1_556 ?
O9 C70 O1 118.0(15) . . ?
O9 C70 C156 120.1(19) . . ?
C156 C70 Zr2 176.0(16) . 1_556 ?
N9 C79 C114 120.9(16) . . ?
N9 C79 C118 111.1(14) . . ?
C114 C79 C118 128.0(18) . . ?
C2 C83 C10 119.8(16) . . ?
C199 C83 C2 118.2(15) . . ?
C199 C83 C10 122.0(18) . . ?
C172 C93 C36 122.6(16) . . ?
C172 C93 C196 118.0(14) . . ?
C196 C93 C36 119.5(16) . . ?
N14 C97 H97 117.4 . . ?
N14 C97 C230 125.3(18) . . ?
C230 C97 H97 117.4 . . ?
C79 C114 H114 119.7 . . ?
C79 C114 C235 120.5(18) . . ?
C235 C114 H114 119.7 . . ?
N19 C118 C79 115.4(16) . . ?
C252 C118 N19 120.2(16) . . ?
C252 C118 C79 124.4(16) . . ?
N9 C155 C158 109.1(14) . . ?
C69 C155 N9 121.1(18) . . ?
C69 C155 C158 129.5(17) . . ?
C59 C156 C70 122.5(19) . . ?
C59 C156 C168 118.6(16) . . ?
C168 C156 C70 118.6(17) . . ?
N33 C158 C155 113.9(16) . . ?
C266 C158 N33 122.3(18) . . ?
C266 C158 C155 123.6(16) . . ?
N24 C165 C216 112.8(16) . . ?
N24 C165 C256 121.7(17) . . ?
C256 C165 C216 125.1(14) . . ?
C156 C168 H168 120.4 . . ?
C217 C168 C156 119.2(18) . . ?
C217 C168 H168 120.4 . . ?
C93 C172 H172 119.0 . . ?
C258 C172 C93 122.1(18) . . ?
C258 C172 H172 119.0 . . ?
N19 C180 H180 119.9 . . ?
N19 C180 C271 120.2(17) . . ?
C271 C180 H180 119.9 . . ?
C54 C196 C93 118.7(16) . . ?
C54 C196 H196 120.6 . . ?
C93 C196 H196 120.6 . . ?
C12 C199 C83 123.7(19) . . ?
C12 C199 H199 118.2 . . ?
C83 C199 H199 118.2 . . ?
O24 C209 H209 116.3 . . ?
O47 C209 O24 127(2) . . ?
O47 C209 H209 116.3 . . ?
N33 C212 H212 119.5 . . ?
C270 C212 N33 121.0(17) . . ?
C270 C212 H212 119.5 . . ?
C218 C214 H214 119.0 . . ?
C218 C214 C274 122.1(18) . . ?
C274 C214 H214 119.0 . . ?
N6 C216 C165 111.6(14) . . ?
C2 C216 N6 119.4(18) . . ?
C2 C216 C165 128.2(17) . . ?
C10 C217 H217 119.0 . . ?
C168 C217 C10 122(2) . . ?
C168 C217 H217 119.0 . . ?
N14 C218 C12 115.1(17) . . ?
C214 C218 N14 122.1(15) . . ?
C214 C218 C12 122.4(16) . . ?
C97 C230 H230 120.2 . . ?
C97 C230 C274 119.6(18) . . ?
C274 C230 H230 120.2 . . ?
C69 C235 C62 125.9(17) . . ?
C69 C235 C114 114.5(15) . . ?
C114 C235 C62 119.5(17) . . ?
C240 C237 H237 119.9 . . ?
C240 C237 C256 120.2(19) . . ?
C256 C237 H237 119.9 . . ?
C237 C240 H240 120.8 . . ?
C237 C240 C254 118.3(19) . . ?
C254 C240 H240 120.8 . . ?
C118 C252 H252 120.0 . . ?
C118 C252 C259 120.0(17) . . ?
C259 C252 H252 120.0 . . ?
N24 C254 C240 124.1(16) . . ?
N24 C254 H254 118.0 . . ?
C240 C254 H254 118.0 . . ?
C165 C256 H256 120.5 . . ?
C237 C256 C165 119.0(16) . . ?
C237 C256 H256 120.5 . . ?
C62 C258 H258 119.1 . . ?
C172 C258 C62 121.8(18) . . ?
C172 C258 H258 119.1 . . ?
C252 C259 H259 121.7 . . ?
C271 C259 C252 117(2) . . ?
C271 C259 H259 121.7 . . ?
O30 C261 O51 128(2) . . ?
O30 C261 H261 116.2 . . ?
O51 C261 H261 116.2 . . ?
O23 C262 H262 116.4 . . ?
O39 C262 O23 127(2) . . ?
O39 C262 H262 116.4 . . ?
C158 C266 H266 120.7 . . ?
C158 C266 C278 118.7(18) . . ?
C278 C266 H266 120.7 . . ?
C212 C270 H270 119.9 . . ?
C212 C270 C278 120(2) . . ?
C278 C270 H270 119.9 . . ?
C180 C271 C259 120.6(19) . . ?
C180 C271 H271 119.7 . . ?
C259 C271 H271 119.7 . . ?
C214 C274 C230 116(2) . . ?
C214 C274 H274 122.2 . . ?
C230 C274 H274 122.2 . . ?
O41 C275 O62 125(3) . . ?
O41 C275 H275 117.5 . . ?
O62 C275 H275 117.5 . . ?
C266 C278 H278 120.1 . . ?
C270 C278 C266 120(2) . . ?
C270 C278 H278 120.1 . . ?
O3 Zr3 O6 142.0(5) 1_556 . ?
O3 Zr3 C7 29.5(5) 1_556 1_556 ?
O3 Zr3 C49 149.0(6) 1_556 . ?
O6 Zr3 C7 152.6(5) . 1_556 ?
O6 Zr3 C49 29.0(5) . . ?
O15 Zr3 O3 138.3(5) . 1_556 ?
O15 Zr3 O6 56.2(5) . . ?
O15 Zr3 O36 139.2(5) . 1_556 ?
O15 Zr3 C7 151.1(6) . 1_556 ?
O15 Zr3 C49 27.3(5) . . ?
O34 Zr3 O3 75.9(5) . 1_556 ?
O34 Zr3 O6 129.7(5) . . ?
O34 Zr3 O15 73.5(5) . . ?
O34 Zr3 O36 78.4(5) . 1_556 ?
O34 Zr3 O52 91.7(6) . . ?
O34 Zr3 C7 77.6(5) . 1_556 ?
O34 Zr3 C49 100.7(5) . . ?
O36 Zr3 O3 57.1(5) 1_556 1_556 ?
O36 Zr3 O6 143.4(5) 1_556 . ?
O36 Zr3 C7 27.8(5) 1_556 1_556 ?
O36 Zr3 C49 153.4(6) 1_556 . ?
O52 Zr3 O3 75.9(5) . 1_556 ?
O52 Zr3 O6 75.8(5) . . ?
O52 Zr3 O15 77.4(5) . . ?
O52 Zr3 O36 133.0(5) . 1_556 ?
O52 Zr3 C7 105.2(6) . 1_556 ?
O52 Zr3 C49 73.4(5) . . ?
O58 Zr3 O3 132.4(5) . 1_556 ?
O58 Zr3 O6 77.2(5) . . ?
O58 Zr3 O15 80.1(5) . . ?
O58 Zr3 O34 98.5(6) . . ?
O58 Zr3 O36 75.3(5) . 1_556 ?
O58 Zr3 O52 151.5(5) . . ?
O58 Zr3 C7 102.9(6) . 1_556 ?
O58 Zr3 C49 78.5(6) . . ?
O59 Zr3 O3 76.9(5) . 1_556 ?
O59 Zr3 O6 78.1(5) . . ?
O59 Zr3 O15 134.3(5) . . ?
O59 Zr3 O34 151.5(5) . . ?
O59 Zr3 O36 79.8(5) . 1_556 ?
O59 Zr3 O52 89.7(6) . . ?
O59 Zr3 O58 93.6(6) . . ?
O59 Zr3 C7 74.5(6) . 1_556 ?
O59 Zr3 C49 107.0(6) . . ?
C7 Zr3 C49 177.9(6) 1_556 . ?
N1 Fe4 N10 178.4(7) . . ?
N1 Fe4 N15 81.5(6) . . ?
N1 Fe4 N20 99.0(6) . . ?
N1 Fe4 N23 80.7(6) . . ?
N1 Fe4 N26 98.6(6) . . ?
N10 Fe4 N15 100.1(6) . . ?
N10 Fe4 N20 80.8(6) . . ?
N10 Fe4 N23 97.7(6) . . ?
N10 Fe4 N26 81.6(6) . . ?
N15 Fe4 N20 93.2(7) . . ?
N15 Fe4 N23 162.1(5) . . ?
N15 Fe4 N26 91.1(7) . . ?
N23 Fe4 N20 91.2(6) . . ?
N23 Fe4 N26 89.9(7) . . ?
N26 Fe4 N20 162.3(5) . . ?
C7 O3 Zr3 89.4(10) . 1_554 ?
C49 O6 Zr3 90.1(11) . . ?
C49 O15 Zr3 94.6(10) . . ?
C248 O34 Zr3 132.3(16) . . ?
C7 O36 Zr3 93.1(12) . 1_554 ?
C233 O52 Zr3 131.4(14) . . ?
C204 O58 Zr3 141.2(16) . . ?
C280 O59 Zr3 137.8(17) . . ?
C100 N1 Fe4 119.8(12) . . ?
C222 N1 Fe4 120.0(12) . . ?
C222 N1 C100 120.2(14) . . ?
C32 N10 Fe4 118.8(12) . . ?
C32 N10 C94 121.9(14) . . ?
C94 N10 Fe4 119.2(13) . . ?
C89 N15 Fe4 126.7(12) . . ?
C89 N15 C202 118.1(16) . . ?
C202 N15 Fe4 115.1(12) . . ?
C20 N20 Fe4 113.8(12) . . ?
C96 N20 Fe4 125.7(11) . . ?
C96 N20 C20 120.5(16) . . ?
C64 N23 Fe4 114.5(11) . . ?
C64 N23 C163 118.0(16) . . ?
C163 N23 Fe4 126.9(12) . . ?
C38 N26 Fe4 126.1(13) . . ?
C38 N26 C46 118.3(17) . . ?
C46 N26 Fe4 115.6(12) . . ?
O3 C7 Zr3 61.1(8) . 1_554 ?
O3 C7 C211 119.9(16) . . ?
O36 C7 Zr3 59.0(9) . 1_554 ?
O36 C7 O3 119.6(15) . . ?
O36 C7 C211 120.0(18) . . ?
C211 C7 Zr3 178.8(15) . 1_554 ?
C164 C15 C49 115.9(16) . . ?
C182 C15 C49 126.4(17) . . ?
C182 C15 C164 117.5(15) . . ?
C66 C16 C135 117.3(15) . . ?
C112 C16 C66 117.7(14) . . ?
C112 C16 C135 125.0(17) . . ?
N20 C20 C94 115.9(16) . . ?
N20 C20 C95 121.7(17) . . ?
C95 C20 C94 122.4(15) . . ?
C177 C31 H31 119.6 . . ?
C222 C31 H31 119.6 . . ?
C222 C31 C177 120.8(17) . . ?
N10 C32 C46 112.9(15) . . ?
N10 C32 C112 122.6(17) . . ?
C112 C32 C46 124.6(19) . . ?
N26 C38 H38 119.4 . . ?
N26 C38 C210 121.3(17) . . ?
C210 C38 H38 119.4 . . ?
N26 C46 C32 110.8(18) . . ?
C194 C46 N26 122.5(16) . . ?
C194 C46 C32 126.6(16) . . ?
O6 C49 Zr3 60.9(8) . . ?
O6 C49 C15 116.1(17) . . ?
O15 C49 Zr3 58.1(8) . . ?
O15 C49 O6 118.8(15) . . ?
O15 C49 C15 124.9(16) . . ?
C15 C49 Zr3 176.9(15) . . ?
C86 C56 H56 121.7 . . ?
C86 C56 C211 116.5(18) . . ?
C211 C56 H56 121.7 . . ?
C149 C60 H60 119.4 . . ?
C182 C60 H60 119.4 . . ?
C182 C60 C149 121.3(17) . . ?
N23 C64 C222 114.3(17) . . ?
N23 C64 C231 123.3(16) . . ?
C231 C64 C222 122.3(16) . . ?
C16 C66 H66 118.2 . . ?
C94 C66 C16 123.6(16) . . ?
C94 C66 H66 118.2 . . ?
C100 C81 H81 119.7 . . ?
C100 C81 C177 120.7(17) . . ?
C177 C81 H81 119.7 . . ?
C56 C86 H86 118.9 . . ?
C56 C86 C135 122.1(17) . . ?
C135 C86 H86 118.9 . . ?
N15 C89 H89 119.1 . . ?
N15 C89 C151 121.7(17) . . ?
C151 C89 H89 119.1 . . ?
N10 C94 C20 110.3(14) . . ?
C66 C94 N10 115.8(17) . . ?
C66 C94 C20 133.5(17) . . ?
C20 C95 H95 120.8 . . ?
C20 C95 C175 118.4(16) . . ?
C175 C95 H95 120.8 . . ?
N20 C96 H96 119.3 . . ?
N20 C96 C184 121.5(15) . . ?
C184 C96 H96 119.3 . . ?
N1 C100 C202 110.3(13) . . ?
C81 C100 N1 121.6(17) . . ?
C81 C100 C202 128.1(16) . . ?
C16 C112 H112 120.8 . . ?
C32 C112 C16 118.3(18) . . ?
C32 C112 H112 120.8 . . ?
C137 C116 H116 119.4 . . ?
C211 C116 H116 119.4 . . ?
C211 C116 C137 121.1(17) . . ?
C149 C124 H124 120.6 . . ?
C149 C124 C164 118.9(16) . . ?
C164 C124 H124 120.6 . . ?
C86 C135 C16 117.7(16) . . ?
C137 C135 C16 123.0(17) . . ?
C137 C135 C86 119.3(14) . . ?
C116 C137 C135 119.3(18) . . ?
C116 C137 H137 120.4 . . ?
C135 C137 H137 120.4 . . ?
C163 C143 H143 120.8 . . ?
C163 C143 C279 118.5(18) . . ?
C279 C143 H143 120.8 . . ?
C60 C149 C177 120.0(16) . . ?
C124 C149 C60 119.8(15) . . ?
C124 C149 C177 120.2(16) . . ?
C89 C151 H151 120.3 . . ?
C89 C151 C197 119.5(19) . . ?
C197 C151 H151 120.3 . . ?
N23 C163 C143 122.3(16) . . ?
N23 C163 H163 118.8 . . ?
C143 C163 H163 118.8 . . ?
C15 C164 H164 119.5 . . ?
C124 C164 C15 121.0(16) . . ?
C124 C164 H164 119.5 . . ?
C95 C175 H175 121.4 . . ?
C184 C175 C95 117.2(19) . . ?
C184 C175 H175 121.4 . . ?
C31 C177 C149 121.7(16) . . ?
C81 C177 C31 116.6(15) . . ?
C81 C177 C149 121.6(16) . . ?
C15 C182 H182 119.4 . . ?
C60 C182 C15 121.3(17) . . ?
C60 C182 H182 119.4 . . ?
C96 C184 H184 119.6 . . ?
C175 C184 C96 120.8(19) . . ?
C175 C184 H184 119.6 . . ?
C46 C194 H194 120.1 . . ?
C46 C194 C236 119.8(17) . . ?
C236 C194 H194 120.1 . . ?
C151 C197 H197 120.6 . . ?
C207 C197 C151 118.8(19) . . ?
C207 C197 H197 120.6 . . ?
N15 C202 C100 113.3(15) . . ?
N15 C202 C207 122.5(17) . . ?
C207 C202 C100 124.0(15) . . ?
O58 C204 H204 115.5 . . ?
O70 C204 O58 129(3) . . ?
O70 C204 H204 115.5 . . ?
C197 C207 H207 120.3 . . ?
C202 C207 C197 119.3(17) . . ?
C202 C207 H207 120.3 . . ?
C38 C210 H210 119.7 . . ?
C38 C210 C236 120.6(18) . . ?
C236 C210 H210 119.7 . . ?
C56 C211 C7 117.8(17) . . ?
C116 C211 C7 120.4(16) . . ?
C116 C211 C56 121.4(15) . . ?
N1 C222 C31 120.0(16) . . ?
N1 C222 C64 110.3(15) . . ?
C31 C222 C64 129.7(18) . . ?
C64 C231 H231 121.4 . . ?
C64 C231 C279 117.2(17) . . ?
C279 C231 H231 121.4 . . ?
O48 C233 H233 116.2 . . ?
O52 C233 O48 128(2) . . ?
O52 C233 H233 116.2 . . ?
C194 C236 H236 121.4 . . ?
C210 C236 C194 117(2) . . ?
C210 C236 H236 121.4 . . ?
O34 C248 O71 127(3) . . ?
O34 C248 H248 116.4 . . ?
O71 C248 H248 116.4 . . ?
C143 C279 C231 120(2) . . ?
C143 C279 H279 119.8 . . ?
C231 C279 H279 119.8 . . ?
O56 C280 H280 112.4 . . ?
O59 C280 O56 135(2) . . ?
O59 C280 H280 112.4 . . ?
O4 Zr4 O7 78.9(5) . 1_554 ?
O4 Zr4 O12 154.1(5) . . ?
O4 Zr4 O37 130.9(5) . . ?
O4 Zr4 O46 73.3(5) . . ?
O4 Zr4 O49 78.1(5) . 1_554 ?
O4 Zr4 C35 76.8(6) . 1_554 ?
O4 Zr4 C193 102.6(6) . . ?
O7 Zr4 O46 141.5(5) 1_554 . ?
O7 Zr4 C35 28.3(5) 1_554 1_554 ?
O7 Zr4 C193 153.3(6) 1_554 . ?
O11 Zr4 O4 91.3(6) . . ?
O11 Zr4 O7 130.2(5) . 1_554 ?
O11 Zr4 O12 95.3(5) . . ?
O11 Zr4 O37 78.6(5) . . ?
O11 Zr4 O46 77.2(5) . . ?
O11 Zr4 O49 74.1(5) . 1_554 ?
O11 Zr4 C35 101.9(6) . 1_554 ?
O11 Zr4 C193 76.5(6) . . ?
O12 Zr4 O7 77.6(5) . 1_554 ?
O12 Zr4 O37 75.1(5) . . ?
O12 Zr4 O46 132.7(5) . . ?
O12 Zr4 O49 79.7(5) . 1_554 ?
O12 Zr4 C35 77.3(6) . 1_554 ?
O12 Zr4 C193 103.3(6) . . ?
O37 Zr4 O7 142.0(5) . 1_554 ?
O37 Zr4 O46 57.6(5) . . ?
O37 Zr4 C35 152.3(6) . 1_554 ?
O37 Zr4 C193 28.2(5) . . ?
O46 Zr4 C35 150.0(6) . 1_554 ?
O46 Zr4 C193 29.3(6) . . ?
O49 Zr4 O7 56.0(4) 1_554 1_554 ?
O49 Zr4 O37 140.6(5) 1_554 . ?
O49 Zr4 O46 138.6(5) 1_554 . ?
O49 Zr4 C35 27.8(5) 1_554 1_554 ?
O49 Zr4 C193 150.7(6) 1_554 . ?
O54 Zr4 O4 90.6(6) . . ?
O54 Zr4 O7 78.2(5) . 1_554 ?
O54 Zr4 O11 151.3(5) . . ?
O54 Zr4 O12 95.3(6) . . ?
O54 Zr4 O37 78.6(5) . . ?
O54 Zr4 O46 76.0(6) . . ?
O54 Zr4 O49 134.0(5) . 1_554 ?
O54 Zr4 C35 106.4(6) . 1_554 ?
O54 Zr4 C193 75.2(6) . . ?
C193 Zr4 C35 178.3(7) . 1_554 ?
N5 Fe6 N25 95.6(6) . . ?
N5 Fe6 N27 81.1(6) . . ?
N5 Fe6 N34 81.3(7) . . ?
N5 Fe6 N35 103.3(6) . . ?
N25 Fe6 N27 91.3(7) . . ?
N25 Fe6 N34 90.4(7) . . ?
N30 Fe6 N5 176.5(7) . . ?
N30 Fe6 N25 81.1(6) . . ?
N30 Fe6 N27 97.8(6) . . ?
N30 Fe6 N34 99.9(7) . . ?
N30 Fe6 N35 80.1(6) . . ?
N34 Fe6 N27 162.3(6) . . ?
N35 Fe6 N25 161.0(6) . . ?
N35 Fe6 N27 94.2(7) . . ?
N35 Fe6 N34 89.8(7) . . ?
C241 O4 Zr4 138.5(17) . . ?
C35 O7 Zr4 91.6(11) . 1_556 ?
C268 O11 Zr4 132.3(14) . . ?
C276 O12 Zr4 130.8(15) . . ?
C193 O37 Zr4 91.9(10) . . ?
C193 O46 Zr4 88.8(11) . . ?
C35 O49 Zr4 94.7(11) . 1_556 ?
C249 O54 Zr4 143.3(14) . . ?
C18 N5 Fe6 121.6(12) . . ?
C18 N5 C61 119.2(14) . . ?
C61 N5 Fe6 119.1(13) . . ?
C150 N25 Fe6 127.1(12) . . ?
C195 N25 Fe6 114.9(12) . . ?
C195 N25 C150 118.0(17) . . ?
C106 N27 Fe6 113.5(11) . . ?
C108 N27 Fe6 128.4(13) . . ?
C108 N27 C106 118.1(17) . . ?
C26 N30 Fe6 120.6(12) . . ?
C26 N30 C148 118.7(14) . . ?
C148 N30 Fe6 120.0(12) . . ?
C176 N34 Fe6 112.9(13) . . ?
C221 N34 Fe6 126.8(12) . . ?
C221 N34 C176 119.3(17) . . ?
C37 N35 Fe6 127.6(12) . . ?
C37 N35 C50 115.3(16) . . ?
C50 N35 Fe6 117.0(12) . . ?
N5 C18 C58 123.8(17) . . ?
N5 C18 C106 110.4(15) . . ?
C58 C18 C106 125.6(19) . . ?
C133 C22 H22 118.7 . . ?
C239 C22 H22 118.7 . . ?
C239 C22 C133 123(2) . . ?
C239 C24 C122 123.4(17) . . ?
C239 C24 C277 120.1(17) . . ?
C277 C24 C122 116.5(19) . . ?
N30 C26 C195 109.7(14) . . ?
N30 C26 C234 121.8(17) . . ?
C234 C26 C195 128.5(18) . . ?
C105 C27 H27 118.8 . . ?
C150 C27 H27 118.8 . . ?
C150 C27 C105 122.4(18) . . ?
O7 C35 Zr4 60.1(8) . 1_556 ?
O7 C35 C41 120.7(17) . . ?
O49 C35 Zr4 57.6(9) . 1_556 ?
O49 C35 O7 117.7(15) . . ?
O49 C35 C41 121.5(17) . . ?
C41 C35 Zr4 176.6(15) . 1_556 ?
N35 C37 H37 117.7 . . ?
N35 C37 C171 124.5(16) . . ?
C171 C37 H37 117.7 . . ?
C43 C41 C35 120.8(17) . . ?
C43 C41 C141 117.7(15) . . ?
C141 C41 C35 121.1(16) . . ?
C41 C43 H43 118.0 . . ?
C41 C43 C139 124.0(18) . . ?
C139 C43 H43 118.0 . . ?
N35 C50 C148 112.5(16) . . ?
C84 C50 N35 123.3(16) . . ?
C84 C50 C148 123.8(16) . . ?
C18 C58 H58 121.9 . . ?
C18 C58 C122 116.2(18) . . ?
C122 C58 H58 121.9 . . ?
N5 C61 C142 121.2(18) . . ?
N5 C61 C176 112.2(14) . . ?
C142 C61 C176 126.1(17) . . ?
C50 C84 H84 120.7 . . ?
C267 C84 C50 118.7(17) . . ?
C267 C84 H84 120.7 . . ?
C189 C102 H102 120.4 . . ?
C221 C102 H102 120.4 . . ?
C221 C102 C189 119(2) . . ?
C27 C105 H105 121.6 . . ?
C27 C105 C109 116.8(19) . . ?
C109 C105 H105 121.6 . . ?
N27 C106 C18 113.4(17) . . ?
N27 C106 C153 119.7(16) . . ?
C153 C106 C18 127.0(16) . . ?
N27 C108 H108 118.0 . . ?
N27 C108 C167 123.9(17) . . ?
C167 C108 H108 118.0 . . ?
C105 C109 H109 120.3 . . ?
C195 C109 C105 119.5(17) . . ?
C195 C109 H109 120.3 . . ?
C58 C122 C24 119.3(18) . . ?
C142 C122 C24 119.7(16) . . ?
C142 C122 C58 121.0(16) . . ?
C140 C128 C154 123.7(16) . . ?
C140 C128 C234 116.0(15) . . ?
C234 C128 C154 120.0(16) . . ?
C22 C133 C193 121.8(19) . . ?
C22 C133 C284 116.6(17) . . ?
C284 C133 C193 121.6(17) . . ?
C43 C139 H139 119.8 . . ?
C43 C139 C154 120.5(17) . . ?
C154 C139 H139 119.8 . . ?
C128 C140 H140 119.0 . . ?
C128 C140 C148 122.1(17) . . ?
C148 C140 H140 119.0 . . ?
C41 C141 H141 119.8 . . ?
C41 C141 C173 120.4(17) . . ?
C173 C141 H141 119.8 . . ?
C61 C142 C122 118.5(17) . . ?
C61 C142 H142 120.8 . . ?
C122 C142 H142 120.8 . . ?
N30 C148 C50 109.4(14) . . ?
C140 C148 N30 120.0(17) . . ?
C140 C148 C50 130.5(18) . . ?
N25 C150 H150 119.7 . . ?
C27 C150 N25 120.5(17) . . ?
C27 C150 H150 119.7 . . ?
C106 C153 H153 118.6 . . ?
C232 C153 C106 122.7(18) . . ?
C232 C153 H153 118.6 . . ?
C139 C154 C128 125.1(16) . . ?
C139 C154 C173 116.8(15) . . ?
C173 C154 C128 118.1(16) . . ?
C108 C167 H167 120.6 . . ?
C108 C167 C232 118.7(17) . . ?
C232 C167 H167 120.6 . . ?
C37 C171 H171 121.9 . . ?
C37 C171 C267 116.3(17) . . ?
C267 C171 H171 121.9 . . ?
C141 C173 C154 120.4(18) . . ?
C141 C173 H173 119.8 . . ?
C154 C173 H173 119.8 . . ?
N34 C176 C61 113.7(16) . . ?
N34 C176 C246 117.9(18) . . ?
C246 C176 C61 127.7(15) . . ?
C102 C189 H189 120.5 . . ?
C246 C189 C102 119(2) . . ?
C246 C189 H189 120.5 . . ?
O37 C193 Zr4 59.8(9) . . ?
O37 C193 O46 121.7(16) . . ?
O37 C193 C133 122.1(17) . . ?
O46 C193 Zr4 61.8(9) . . ?
O46 C193 C133 116.3(18) . . ?
C133 C193 Zr4 177.9(16) . . ?
N25 C195 C26 112.8(17) . . ?
N25 C195 C109 122.3(17) . . ?
C109 C195 C26 124.8(16) . . ?
N34 C221 C102 122.9(18) . . ?
N34 C221 H221 118.6 . . ?
C102 C221 H221 118.6 . . ?
C153 C232 C167 117(2) . . ?
C153 C232 H232 121.6 . . ?
C167 C232 H232 121.6 . . ?
C26 C234 C128 121.2(17) . . ?
C26 C234 H234 119.4 . . ?
C128 C234 H234 119.4 . . ?
C22 C239 C24 120.0(18) . . ?
C22 C239 H239 120.0 . . ?
C24 C239 H239 120.0 . . ?
O4 C241 H241 116.4 . . ?
O31 C241 O4 127(2) . . ?
O31 C241 H241 116.4 . . ?
C176 C246 H246 119.5 . . ?
C189 C246 C176 120.9(17) . . ?
C189 C246 H246 119.5 . . ?
O54 C249 H249 112.7 . . ?
O64 C249 O54 135(2) . . ?
O64 C249 H249 112.7 . . ?
C84 C267 C171 121.8(19) . . ?
C84 C267 H267 119.1 . . ?
C171 C267 H267 119.1 . . ?
O11 C268 H268 117.6 . . ?
O50 C268 O11 125(2) . . ?
O50 C268 H268 117.6 . . ?
O12 C276 H276 118.6 . . ?
O68 C276 O12 123(2) . . ?
O68 C276 H276 118.6 . . ?
C24 C277 H277 120.8 . . ?
C284 C277 C24 118(2) . . ?
C284 C277 H277 120.8 . . ?
C133 C284 H284 118.8 . . ?
C277 C284 C133 122.4(19) . . ?
C277 C284 H284 118.8 . . ?
O13 Zr5 C23 148.7(6) 1_554 . ?
O13 Zr5 C101 28.5(5) 1_554 1_554 ?
O19 Zr5 O13 77.8(5) . 1_554 ?
O19 Zr5 O20 90.9(5) . . ?
O19 Zr5 O26 76.3(5) . . ?
O19 Zr5 O27 133.2(5) . . ?
O19 Zr5 O40 78.3(5) . 1_554 ?
O19 Zr5 O42 97.3(6) . . ?
O19 Zr5 C23 105.0(6) . . ?
O19 Zr5 C101 76.3(5) . 1_554 ?
O20 Zr5 O13 74.3(4) . 1_554 ?
O20 Zr5 O26 77.4(5) . . ?
O20 Zr5 O27 77.2(5) . . ?
O20 Zr5 O40 131.3(5) . 1_554 ?
O20 Zr5 O42 151.1(5) . . ?
O20 Zr5 C23 74.5(6) . . ?
O20 Zr5 C101 102.8(6) . 1_554 ?
O26 Zr5 O13 140.9(5) . 1_554 ?
O26 Zr5 O27 57.0(5) . . ?
O26 Zr5 O40 141.7(5) . 1_554 ?
O26 Zr5 C23 28.8(5) . . ?
O26 Zr5 C101 152.6(6) . 1_554 ?
O27 Zr5 O13 137.8(5) . 1_554 ?
O27 Zr5 O40 141.6(5) . 1_554 ?
O27 Zr5 C23 28.3(5) . . ?
O27 Zr5 C101 150.3(5) . 1_554 ?
O38 Zr5 O13 74.6(5) . 1_554 ?
O38 Zr5 O19 150.4(5) . . ?
O38 Zr5 O20 91.8(5) . . ?
O38 Zr5 O26 132.9(5) . . ?
O38 Zr5 O27 76.0(5) . . ?
O38 Zr5 O40 77.8(5) . 1_554 ?
O38 Zr5 O42 94.4(6) . . ?
O38 Zr5 C23 104.2(6) . . ?
O38 Zr5 C101 74.3(6) . 1_554 ?
O40 Zr5 O13 57.1(5) 1_554 1_554 ?
O40 Zr5 C23 154.2(6) 1_554 . ?
O40 Zr5 C101 28.5(5) 1_554 1_554 ?
O42 Zr5 O13 134.5(4) . 1_554 ?
O42 Zr5 O26 77.8(5) . . ?
O42 Zr5 O27 77.1(5) . . ?
O42 Zr5 O40 77.5(5) . 1_554 ?
O42 Zr5 C23 76.6(6) . . ?
O42 Zr5 C101 106.0(6) . 1_554 ?
C23 Zr5 C101 177.0(7) . 1_554 ?
N3 Fe3 N29 91.3(7) . . ?
N4 Fe3 N3 97.9(6) . . ?
N4 Fe3 N7 81.1(6) . . ?
N4 Fe3 N8 100.8(6) . . ?
N4 Fe3 N18 178.0(7) . . ?
N4 Fe3 N29 81.0(6) . . ?
N7 Fe3 N3 90.1(7) . . ?
N7 Fe3 N29 162.1(5) . . ?
N8 Fe3 N3 161.3(5) . . ?
N8 Fe3 N7 92.7(7) . . ?
N8 Fe3 N29 91.6(7) . . ?
N18 Fe3 N3 80.2(6) . . ?
N18 Fe3 N7 98.3(6) . . ?
N18 Fe3 N8 81.1(6) . . ?
N18 Fe3 N29 99.6(6) . . ?
C101 O13 Zr5 92.0(11) . 1_556 ?
C203 O19 Zr5 132.1(15) . . ?
C238 O20 Zr5 128.9(14) . . ?
C23 O26 Zr5 93.6(10) . . ?
C23 O27 Zr5 93.1(12) . . ?
C281 O38 Zr5 140.4(18) . . ?
C101 O40 Zr5 92.4(10) . 1_556 ?
C192 O42 Zr5 140.9(14) . . ?
C125 N3 Fe3 113.1(12) . . ?
C213 N3 Fe3 123.2(12) . . ?
C213 N3 C125 123.4(17) . . ?
C19 N4 Fe3 120.2(13) . . ?
C19 N4 C67 120.5(14) . . ?
C67 N4 Fe3 119.0(11) . . ?
C25 N7 Fe3 116.2(11) . . ?
C52 N7 Fe3 127.8(13) . . ?
C52 N7 C25 115.7(16) . . ?
C47 N8 Fe3 114.7(12) . . ?
C117 N8 Fe3 126.4(12) . . ?
C117 N8 C47 118.8(16) . . ?
C29 N18 Fe3 120.1(11) . . ?
C29 N18 C123 121.1(14) . . ?
C123 N18 Fe3 118.7(12) . . ?
C99 N29 Fe3 112.7(13) . . ?
C162 N29 Fe3 126.0(11) . . ?
C162 N29 C99 121.4(17) . . ?
C33 C3 H3 121.1 . . ?
C67 C3 H3 121.1 . . ?
C67 C3 C33 117.8(18) . . ?
C101 C9 C247 114.9(16) . . ?
C103 C9 C101 125.0(18) . . ?
C103 C9 C247 120.1(15) . . ?
C123 C14 H14 120.5 . . ?
C130 C14 H14 120.5 . . ?
C130 C14 C123 119.0(16) . . ?
C47 C17 H17 120.6 . . ?
C47 C17 C269 118.7(15) . . ?
C269 C17 H17 120.6 . . ?
N4 C19 C99 110.8(14) . . ?
N4 C19 C160 122.5(19) . . ?
C160 C19 C99 126.7(17) . . ?
O26 C23 Zr5 57.6(9) . . ?
O26 C23 C48 121.0(18) . . ?
O27 C23 Zr5 58.7(9) . . ?
O27 C23 O26 116.2(16) . . ?
O27 C23 C48 122.6(19) . . ?
C48 C23 Zr5 178.1(16) . . ?
N7 C25 C67 110.4(16) . . ?
C157 C25 N7 124.0(15) . . ?
C157 C25 C67 125.5(15) . . ?
C29 C28 H28 117.8 . . ?
C130 C28 H28 117.8 . . ?
C130 C28 C29 124.4(18) . . ?
N18 C29 C28 118.2(16) . . ?
N18 C29 C125 110.1(14) . . ?
C28 C29 C125 131.6(18) . . ?
C3 C33 C76 118.2(17) . . ?
C160 C33 C3 120.9(15) . . ?
C160 C33 C76 120.8(16) . . ?
N8 C47 C17 121.3(16) . . ?
N8 C47 C123 116.2(16) . . ?
C123 C47 C17 122.5(15) . . ?
C98 C48 C23 121.2(19) . . ?
C98 C48 C227 120.0(17) . . ?
C227 C48 C23 118.5(18) . . ?
C76 C51 H51 118.7 . . ?
C103 C51 H51 118.7 . . ?
C103 C51 C76 122.6(17) . . ?
N7 C52 H52 119.0 . . ?
N7 C52 C208 122.0(17) . . ?
C208 C52 H52 119.0 . . ?
N4 C67 C3 120.6(16) . . ?
N4 C67 C25 113.1(14) . . ?
C3 C67 C25 126.4(18) . . ?
C51 C76 C33 122.9(16) . . ?
C191 C76 C33 119.5(18) . . ?
C191 C76 C51 117.6(15) . . ?
C80 C77 H77 121.0 . . ?
C227 C77 H77 121.0 . . ?
C227 C77 C80 117.9(17) . . ?
C77 C80 C130 120.7(16) . . ?
C82 C80 C77 118.0(14) . . ?
C82 C80 C130 121.3(16) . . ?
C80 C82 H82 117.4 . . ?
C80 C82 C98 125.2(17) . . ?
C98 C82 H82 117.4 . . ?
C117 C90 H90 119.6 . . ?
C269 C90 H90 119.6 . . ?
C269 C90 C117 120.8(18) . . ?
C132 C92 H92 122.7 . . ?
C132 C92 C255 115(2) . . ?
C255 C92 H92 122.7 . . ?
C48 C98 C82 117.1(19) . . ?
C48 C98 H98 121.4 . . ?
C82 C98 H98 121.4 . . ?
N29 C99 C19 115.1(17) . . ?
N29 C99 C201 120.7(19) . . ?
C201 C99 C19 124.2(16) . . ?
O13 C101 Zr5 59.5(8) . 1_556 ?
O13 C101 O40 118.6(15) . . ?
O13 C101 C9 123.6(18) . . ?
O40 C101 Zr5 59.1(8) . 1_556 ?
O40 C101 C9 117.5(17) . . ?
C9 C101 Zr5 173.6(14) . 1_556 ?
C9 C103 H103 120.1 . . ?
C51 C103 C9 119.7(19) . . ?
C51 C103 H103 120.1 . . ?
C162 C111 H111 120.4 . . ?
C162 C111 C260 119.1(19) . . ?
C260 C111 H111 120.4 . . ?
N8 C117 C90 123.3(16) . . ?
N8 C117 H117 118.3 . . ?
C90 C117 H117 118.3 . . ?
N18 C123 C14 119.3(16) . . ?
N18 C123 C47 109.4(14) . . ?
C14 C123 C47 131.3(17) . . ?
N3 C125 C29 116.3(16) . . ?
N3 C125 C132 121.6(16) . . ?
C132 C125 C29 122.0(16) . . ?
C14 C130 C80 118.5(15) . . ?
C28 C130 C14 117.5(15) . . ?
C28 C130 C80 123.8(17) . . ?
C92 C132 H132 120.2 . . ?
C125 C132 C92 119.6(18) . . ?
C125 C132 H132 120.2 . . ?
C157 C144 H144 122.0 . . ?
C157 C144 C208 116.0(19) . . ?
C208 C144 H144 122.0 . . ?
C25 C157 C144 120.5(16) . . ?
C25 C157 H157 119.7 . . ?
C144 C157 H157 119.7 . . ?
C19 C160 H160 121.2 . . ?
C33 C160 C19 117.7(17) . . ?
C33 C160 H160 121.2 . . ?
N29 C162 C111 121.3(16) . . ?
N29 C162 H162 119.4 . . ?
C111 C162 H162 119.4 . . ?
C76 C191 H191 119.2 . . ?
C247 C191 C76 121.5(19) . . ?
C247 C191 H191 119.2 . . ?
O29 C192 O42 128(2) . . ?
O29 C192 H192 115.9 . . ?
O42 C192 H192 115.9 . . ?
C99 C201 H201 120.3 . . ?
C99 C201 C260 119.4(17) . . ?
C260 C201 H201 120.3 . . ?
O19 C203 O69 125(2) . . ?
O19 C203 H203 117.6 . . ?
O69 C203 H203 117.6 . . ?
C52 C208 C144 121.5(18) . . ?
C52 C208 H208 119.2 . . ?
C144 C208 H208 119.2 . . ?
N3 C213 H213 120.4 . . ?
N3 C213 C255 119.1(16) . . ?
C255 C213 H213 120.4 . . ?
C48 C227 C77 121.7(17) . . ?
C48 C227 H227 119.2 . . ?
C77 C227 H227 119.2 . . ?
O20 C238 O43 126(2) . . ?
O20 C238 H238 116.9 . . ?
O43 C238 H238 116.9 . . ?
C9 C247 H247 120.9 . . ?
C191 C247 C9 118.3(17) . . ?
C191 C247 H247 120.9 . . ?
C92 C255 H255 119.3 . . ?
C213 C255 C92 121.4(18) . . ?
C213 C255 H255 119.3 . . ?
C111 C260 C201 118(2) . . ?
C111 C260 H260 121.1 . . ?
C201 C260 H260 121.1 . . ?
C17 C269 H269 121.6 . . ?
C90 C269 C17 116.8(18) . . ?
C90 C269 H269 121.6 . . ?
O38 C281 H281 115.3 . . ?
O63 C281 O38 129(3) . . ?
O63 C281 H281 115.3 . . ?
O16 Zr6 C152 27.2(5) 1_556 1_556 ?
O16 Zr6 C228 150.1(6) 1_556 . ?
O18 Zr6 O16 138.2(5) . 1_556 ?
O18 Zr6 C152 150.3(6) . 1_556 ?
O18 Zr6 C228 28.7(6) . . ?
O25 Zr6 O16 56.1(4) 1_556 1_556 ?
O25 Zr6 O18 142.8(5) 1_556 . ?
O25 Zr6 O32 141.6(5) 1_556 . ?
O25 Zr6 C152 28.9(5) 1_556 1_556 ?
O25 Zr6 C228 153.9(6) 1_556 . ?
O28 Zr6 O16 78.5(5) . 1_556 ?
O28 Zr6 O18 132.6(5) . . ?
O28 Zr6 O25 77.4(5) . 1_556 ?
O28 Zr6 O32 75.7(5) . . ?
O28 Zr6 O35 151.9(5) . . ?
O28 Zr6 C152 76.9(6) . 1_556 ?
O28 Zr6 C228 103.9(6) . . ?
O32 Zr6 O16 140.8(5) . 1_556 ?
O32 Zr6 O18 56.9(5) . . ?
O32 Zr6 C152 152.5(6) . 1_556 ?
O32 Zr6 C228 28.2(6) . . ?
O35 Zr6 O16 75.8(5) . 1_556 ?
O35 Zr6 O18 75.3(5) . . ?
O35 Zr6 O25 78.9(5) . 1_556 ?
O35 Zr6 O32 132.2(5) . . ?
O35 Zr6 C152 75.1(6) . 1_556 ?
O35 Zr6 C228 104.0(6) . . ?
O44 Zr6 O16 75.0(4) . 1_556 ?
O44 Zr6 O18 75.5(5) . . ?
O44 Zr6 O25 131.0(5) . 1_556 ?
O44 Zr6 O28 94.2(5) . . ?
O44 Zr6 O32 78.0(5) . . ?
O44 Zr6 O35 90.1(6) . . ?
O44 Zr6 C152 102.2(5) . 1_556 ?
O44 Zr6 C228 75.1(6) . . ?
O61 Zr6 O16 130.6(5) . 1_556 ?
O61 Zr6 O18 80.6(5) . . ?
O61 Zr6 O25 74.6(5) . 1_556 ?
O61 Zr6 O28 94.9(6) . . ?
O61 Zr6 O32 81.0(5) . . ?
O61 Zr6 O35 93.2(6) . . ?
O61 Zr6 O44 154.2(5) . . ?
O61 Zr6 C152 103.4(6) . 1_556 ?
O61 Zr6 C228 79.3(6) . . ?
C152 Zr6 C228 177.1(6) 1_556 . ?
N2 Fe1 N11 99.2(6) . . ?
N2 Fe1 N13 98.4(6) . . ?
N2 Fe1 N17 79.0(6) . . ?
N2 Fe1 N32 81.6(6) . . ?
N13 Fe1 N11 162.4(5) . . ?
N13 Fe1 N17 92.8(7) . . ?
N17 Fe1 N11 91.0(6) . . ?
N31 Fe1 N2 177.4(7) . . ?
N31 Fe1 N11 80.8(6) . . ?
N31 Fe1 N13 81.6(6) . . ?
N31 Fe1 N17 98.5(6) . . ?
N31 Fe1 N32 100.9(6) . . ?
N32 Fe1 N11 92.3(7) . . ?
N32 Fe1 N13 89.8(7) . . ?
N32 Fe1 N17 160.6(5) . . ?
C152 O16 Zr6 91.9(10) . 1_554 ?
C228 O18 Zr6 92.3(11) . . ?
C152 O25 Zr6 93.3(10) . 1_554 ?
C250 O28 Zr6 136.2(15) . . ?
C228 O32 Zr6 95.1(12) . . ?
C244 O35 Zr6 140.3(14) . . ?
C121 O44 Zr6 134.2(15) . . ?
C285 O61 Zr6 138.7(17) . . ?
C11 N2 Fe1 118.4(12) . . ?
C71 N2 Fe1 122.9(11) . . ?
C71 N2 C11 118.5(14) . . ?
C115 N11 Fe1 115.0(12) . . ?
C223 N11 Fe1 126.8(11) . . ?
C223 N11 C115 117.9(16) . . ?
C57 N13 Fe1 127.3(13) . . ?
C57 N13 C74 116.4(17) . . ?
C74 N13 Fe1 116.3(11) . . ?
C53 N17 Fe1 115.5(12) . . ?
C85 N17 Fe1 124.0(12) . . ?
C85 N17 C53 120.5(17) . . ?
C40 N31 Fe1 119.9(11) . . ?
C40 N31 C88 119.0(13) . . ?
C88 N31 Fe1 120.7(13) . . ?
C55 N32 Fe1 127.3(12) . . ?
C55 N32 C113 116.2(16) . . ?
C113 N32 Fe1 116.5(12) . . ?
C73 C4 H4 120.1 . . ?
C188 C4 H4 120.1 . . ?
C188 C4 C73 119.9(18) . . ?
C6 C5 C146 122.8(16) . . ?
C6 C5 C200 117.5(15) . . ?
C200 C5 C146 119.7(16) . . ?
C5 C6 H6 119.5 . . ?
C11 C6 C5 121.0(18) . . ?
C11 C6 H6 119.5 . . ?
N2 C11 C113 112.2(14) . . ?
C6 C11 N2 121.5(18) . . ?
C6 C11 C113 126.1(18) . . ?
C45 C21 H21 119.7 . . ?
C147 C21 H21 119.7 . . ?
C147 C21 C45 120.5(18) . . ?
C42 C30 C45 120.7(17) . . ?
C198 C30 C42 117.5(14) . . ?
C198 C30 C45 121.6(16) . . ?
N31 C40 C74 110.7(14) . . ?
C42 C40 N31 123.7(16) . . ?
C42 C40 C74 125.6(19) . . ?
C30 C42 H42 121.5 . . ?
C40 C42 C30 117.1(18) . . ?
C40 C42 H42 121.5 . . ?
C63 C44 H44 118.3 . . ?
C187 C44 H44 118.3 . . ?
C187 C44 C63 123.4(19) . . ?
C21 C45 C30 121.6(16) . . ?
C188 C45 C21 117.7(15) . . ?
C188 C45 C30 120.7(18) . . ?
N17 C53 C71 113.1(16) . . ?
N17 C53 C104 122.5(16) . . ?
C104 C53 C71 124.4(15) . . ?
N32 C55 H55 118.5 . . ?
N32 C55 C264 123.0(17) . . ?
C264 C55 H55 118.5 . . ?
N13 C57 H57 118.4 . . ?
N13 C57 C224 123.2(17) . . ?
C224 C57 H57 118.4 . . ?
C44 C63 H63 121.9 . . ?
C115 C63 C44 116.2(16) . . ?
C115 C63 H63 121.9 . . ?
N2 C71 C53 109.4(14) . . ?
N2 C71 C200 124.4(16) . . ?
C200 C71 C53 126.2(17) . . ?
C4 C73 C228 119.7(17) . . ?
C147 C73 C4 121.0(16) . . ?
C147 C73 C228 119.3(19) . . ?
N13 C74 C40 111.1(17) . . ?
N13 C74 C206 122.5(16) . . ?
C206 C74 C40 126.4(16) . . ?
C179 C75 C152 122.2(16) . . ?
C179 C75 C190 120.2(15) . . ?
C190 C75 C152 117.6(16) . . ?
C104 C78 H78 118.9 . . ?
C104 C78 C131 122.2(19) . . ?
C131 C78 H78 118.9 . . ?
N17 C85 H85 119.5 . . ?
N17 C85 C131 121.0(16) . . ?
C131 C85 H85 119.5 . . ?
N31 C88 C115 110.6(13) . . ?
C198 C88 N31 118.3(18) . . ?
C198 C88 C115 131.1(17) . . ?
C53 C104 C78 117.7(16) . . ?
C53 C104 H104 121.1 . . ?
C78 C104 H104 121.1 . . ?
N32 C113 C11 111.1(16) . . ?
C243 C113 N32 123.5(17) . . ?
C243 C113 C11 125.3(16) . . ?
N11 C115 C88 112.8(16) . . ?
C63 C115 N11 124.7(18) . . ?
C63 C115 C88 122.4(15) . . ?
O44 C121 H121 117.3 . . ?
O66 C121 O44 125(3) . . ?
O66 C121 H121 117.3 . . ?
C243 C129 H129 120.0 . . ?
C264 C129 H129 120.0 . . ?
C264 C129 C243 119.9(19) . . ?
C78 C131 H131 122.0 . . ?
C85 C131 C78 115.9(17) . . ?
C85 C131 H131 122.0 . . ?
C215 C146 C5 119.9(17) . . ?
C215 C146 C220 119.9(15) . . ?
C220 C146 C5 119.9(16) . . ?
C21 C147 C73 119(2) . . ?
C21 C147 H147 120.3 . . ?
C73 C147 H147 120.3 . . ?
O16 C152 Zr6 60.9(9) . 1_554 ?
O16 C152 O25 118.7(15) . . ?
O16 C152 C75 124.4(16) . . ?
O25 C152 Zr6 57.8(8) . 1_554 ?
O25 C152 C75 116.9(16) . . ?
C75 C152 Zr6 174.6(14) . 1_554 ?
C75 C179 H179 119.5 . . ?
C75 C179 C215 121.0(17) . . ?
C215 C179 H179 119.5 . . ?
C44 C187 H187 122.1 . . ?
C44 C187 C223 115.8(19) . . ?
C223 C187 H187 122.1 . . ?
C4 C188 C45 121(2) . . ?
C4 C188 H188 119.4 . . ?
C45 C188 H188 119.4 . . ?
C75 C190 H190 120.0 . . ?
C75 C190 C220 119.9(17) . . ?
C220 C190 H190 120.0 . . ?
C30 C198 H198 117.9 . . ?
C88 C198 C30 124.1(17) . . ?
C88 C198 H198 117.9 . . ?
C5 C200 H200 121.5 . . ?
C71 C200 C5 116.9(17) . . ?
C71 C200 H200 121.5 . . ?
C74 C206 H206 121.0 . . ?
C225 C206 C74 117.9(18) . . ?
C225 C206 H206 121.0 . . ?
C146 C215 C179 120.3(18) . . ?
C146 C215 H215 119.9 . . ?
C179 C215 H215 119.9 . . ?
C146 C220 H220 120.7 . . ?
C190 C220 C146 118.5(17) . . ?
C190 C220 H220 120.7 . . ?
N11 C223 C187 121.9(15) . . ?
N11 C223 H223 119.1 . . ?
C187 C223 H223 119.1 . . ?
C57 C224 H224 121.4 . . ?
C225 C224 C57 117.3(18) . . ?
C225 C224 H224 121.4 . . ?
C206 C225 C224 122(2) . . ?
C206 C225 H225 118.8 . . ?
C224 C225 H225 118.8 . . ?
O18 C228 Zr6 59.0(9) . . ?
O18 C228 C73 124.0(19) . . ?
O32 C228 Zr6 56.7(9) . . ?
O32 C228 O18 115.7(16) . . ?
O32 C228 C73 120(2) . . ?
C73 C228 Zr6 174.8(15) . . ?
C113 C243 C129 117.4(17) . . ?
C113 C243 H243 121.3 . . ?
C129 C243 H243 121.3 . . ?
O35 C244 H244 112.7 . . ?
O67 C244 O35 135(2) . . ?
O67 C244 H244 112.7 . . ?
O28 C250 H250 116.1 . . ?
O72 C250 O28 128(3) . . ?
O72 C250 H250 116.1 . . ?
C55 C264 C129 119.9(19) . . ?
C55 C264 H264 120.1 . . ?
C129 C264 H264 120.1 . . ?
O60 C285 H285 121.4 . . ?
O61 C285 O60 117(2) . . ?
O61 C285 H285 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O2 C283 O53 175.3(15) . . . . ?
Zr1 O5 C39 O22 -3.6(19) . . . . ?
Zr1 O5 C39 C229 174.4(17) . . . . ?
Zr1 O8 C126 O14 -4.3(18) 1_554 . . . ?
Zr1 O8 C126 C174 175.7(18) 1_554 . . . ?
Zr1 O10 C226 O45 162.3(14) . . . . ?
Zr1 O14 C126 O8 4.4(19) 1_554 . . . ?
Zr1 O14 C126 C174 -175.6(18) 1_554 . . . ?
Zr1 O17 C159 O57 161.8(15) . . . . ?
Zr1 O22 C39 O5 3.6(18) . . . . ?
Zr1 O22 C39 C229 -174.6(15) . . . . ?
Zr1 O55 C288 O65 179.2(14) . . . . ?
Fe2 N12 C13 C72 166.0(15) . . . . ?
Fe2 N12 C13 C110 -9(2) . . . . ?
Fe2 N12 C183 C68 9(2) . . . . ?
Fe2 N12 C183 C120 -168.4(15) . . . . ?
Fe2 N16 C65 C87 171.3(14) . . . . ?
Fe2 N16 C65 C134 -13(2) . . . . ?
Fe2 N16 C138 C1 -165.8(14) . . . . ?
Fe2 N16 C138 C136 8(2) . . . . ?
Fe2 N21 C136 C138 -1(2) . . . . ?
Fe2 N21 C136 C242 175.3(16) . . . . ?
Fe2 N21 C245 C272 -178.8(16) . . . . ?
Fe2 N22 C134 C65 -7(2) . . . . ?
Fe2 N22 C134 C170 174.8(15) . . . . ?
Fe2 N22 C166 C287 -172.2(15) . . . . ?
Fe2 N28 C110 C13 -7(2) . . . . ?
Fe2 N28 C110 C186 171.0(16) . . . . ?
Fe2 N28 C185 C286 -169.7(16) . . . . ?
Fe2 N36 C68 C183 0(2) . . . . ?
Fe2 N36 C68 C257 176.0(16) . . . . ?
Fe2 N36 C265 C282 -170.9(17) . . . . ?
O5 C39 C229 C8 -16(3) . . . . ?
O5 C39 C229 C181 159.9(19) . . . . ?
O8 C126 C174 C107 170(2) . . . . ?
O8 C126 C174 C178 -5(3) . . . . ?
O14 C126 C174 C107 -10(3) . . . . ?
O14 C126 C174 C178 175.2(19) . . . . ?
O22 C39 C229 C8 161.8(18) . . . . ?
O22 C39 C229 C181 -22(3) . . . . ?
N12 C13 C72 C91 6(3) . . . . ?
N12 C13 C110 N28 10(2) . . . . ?
N12 C13 C110 C186 -168.2(19) . . . . ?
N16 C65 C87 C119 -8(3) . . . . ?
N16 C65 C134 N22 12(2) . . . . ?
N16 C65 C134 C170 -169.3(19) . . . . ?
N21 Fe2 N12 C13 -90.1(15) . . . . ?
N21 Fe2 N12 C183 81.1(16) . . . . ?
N21 Fe2 N16 C65 -175.5(16) . . . . ?
N21 Fe2 N16 C138 -6.7(14) . . . . ?
N21 C136 C138 N16 -4(2) . . . . ?
N21 C136 C138 C1 169.2(19) . . . . ?
N21 C136 C242 C273 1(3) . . . . ?
N21 C245 C272 C273 6(3) . . . . ?
N22 Fe2 N12 C13 87.9(15) . . . . ?
N22 Fe2 N12 C183 -101.0(16) . . . . ?
N22 Fe2 N16 C65 8.1(15) . . . . ?
N22 Fe2 N16 C138 176.9(15) . . . . ?
N22 C134 C170 C251 -4(3) . . . . ?
N22 C166 C287 C251 1(3) . . . . ?
N28 Fe2 N12 C13 4.3(15) . . . . ?
N28 Fe2 N12 C183 175.5(17) . . . . ?
N28 Fe2 N16 C65 91.1(16) . . . . ?
N28 Fe2 N16 C138 -100.1(15) . . . . ?
N28 C110 C186 C263 1(3) . . . . ?
N28 C185 C286 C263 0(3) . . . . ?
N36 Fe2 N12 C13 -178.1(16) . . . . ?
N36 Fe2 N12 C183 -7.0(16) . . . . ?
N36 Fe2 N16 C65 -87.2(16) . . . . ?
N36 Fe2 N16 C138 81.6(15) . . . . ?
N36 C68 C183 N12 -5(3) . . . . ?
N36 C68 C183 C120 172(2) . . . . ?
N36 C68 C257 C253 -1(3) . . . . ?
N36 C265 C282 C253 -8(3) . . . . ?
C1 C119 C219 C145 -164.0(17) . . . . ?
C1 C119 C219 C169 27(3) . . . . ?
C8 C169 C219 C119 175.1(17) . . . . ?
C8 C169 C219 C145 5(3) . . . . ?
C13 N12 C183 C68 179.7(17) . . . . ?
C13 N12 C183 C120 3(3) . . . . ?
C13 C72 C91 C120 -4(3) . . . . ?
C13 C72 C91 C127 -179.4(18) . . . . ?
C13 C110 C186 C263 178.3(19) . . . . ?
C65 N16 C138 C1 3(3) . . . . ?
C65 N16 C138 C136 176.7(17) . . . . ?
C65 C87 C119 C1 7(3) . . . . ?
C65 C87 C119 C219 -170.5(18) . . . . ?
C65 C134 C170 C251 177.4(19) . . . . ?
C68 N36 C265 C282 7(3) . . . . ?
C72 C13 C110 N28 -165(2) . . . . ?
C72 C13 C110 C186 18(3) . . . . ?
C72 C91 C120 C183 2(3) . . . . ?
C72 C91 C127 C161 -157(2) . . . . ?
C72 C91 C127 C205 19(3) . . . . ?
C87 C65 C134 N22 -173.3(19) . . . . ?
C87 C65 C134 C170 5(4) . . . . ?
C87 C119 C219 C145 13(3) . . . . ?
C87 C119 C219 C169 -156(2) . . . . ?
C91 C120 C183 N12 -1(3) . . . . ?
C91 C120 C183 C68 -177(2) . . . . ?
C91 C127 C161 C178 174.8(19) . . . . ?
C91 C127 C205 C107 -174.3(18) . . . . ?
C107 C174 C178 C161 7(3) . . . . ?
C110 N28 C185 C286 -1(3) . . . . ?
C110 C13 C72 C91 180(2) . . . . ?
C110 C186 C263 C286 -2(3) . . . . ?
C119 C1 C138 N16 -4(3) . . . . ?
C119 C1 C138 C136 -176.3(18) . . . . ?
C120 C91 C127 C161 28(3) . . . . ?
C120 C91 C127 C205 -156.7(19) . . . . ?
C126 C174 C178 C161 -178.0(19) . . . . ?
C127 C91 C120 C183 177.1(18) . . . . ?
C127 C161 C178 C174 -3(3) . . . . ?
C134 N22 C166 C287 0(3) . . . . ?
C134 C65 C87 C119 178(2) . . . . ?
C134 C170 C251 C287 5(3) . . . . ?
C136 N21 C245 C272 2(3) . . . . ?
C136 C242 C273 C272 7(3) . . . . ?
C138 N16 C65 C87 2(3) . . . . ?
C138 N16 C65 C134 177.7(17) . . . . ?
C138 C1 C119 C87 -1(3) . . . . ?
C138 C1 C119 C219 176.5(17) . . . . ?
C138 C136 C242 C273 177(2) . . . . ?
C145 C181 C229 C8 -7(3) . . . . ?
C145 C181 C229 C39 176.6(18) . . . . ?
C161 C127 C205 C107 1(3) . . . . ?
C166 N22 C134 C65 -179.4(17) . . . . ?
C166 N22 C134 C170 2(3) . . . . ?
C169 C8 C229 C39 -174.3(18) . . . . ?
C169 C8 C229 C181 9(3) . . . . ?
C170 C251 C287 C166 -3(3) . . . . ?
C174 C107 C205 C127 2(3) . . . . ?
C181 C145 C219 C119 -172.8(18) . . . . ?
C181 C145 C219 C169 -3(3) . . . . ?
C183 N12 C13 C72 -5(3) . . . . ?
C183 N12 C13 C110 179.9(17) . . . . ?
C183 C68 C257 C253 175(2) . . . . ?
C185 N28 C110 C13 -177.0(17) . . . . ?
C185 N28 C110 C186 1(3) . . . . ?
C186 C263 C286 C185 2(3) . . . . ?
C205 C107 C174 C126 178.3(19) . . . . ?
C205 C107 C174 C178 -6(3) . . . . ?
C205 C127 C161 C178 -1(3) . . . . ?
C219 C145 C181 C229 4(3) . . . . ?
C229 C8 C169 C219 -9(3) . . . . ?
C242 C136 C138 N16 -180.0(19) . . . . ?
C242 C136 C138 C1 -7(3) . . . . ?
C245 N21 C136 C138 178.1(17) . . . . ?
C245 N21 C136 C242 -6(3) . . . . ?
C245 C272 C273 C242 -10(3) . . . . ?
C257 C68 C183 N12 179(2) . . . . ?
C257 C68 C183 C120 -4(4) . . . . ?
C257 C253 C282 C265 5(3) . . . . ?
C265 N36 C68 C183 -178.0(18) . . . . ?
C265 N36 C68 C257 -2(3) . . . . ?
C282 C253 C257 C68 -1(4) . . . . ?
Zr2 O1 C70 O9 0.0(19) 1_556 . . . ?
Zr2 O1 C70 C156 177.0(18) 1_556 . . . ?
Zr2 O9 C70 O1 0.0(19) 1_556 . . . ?
Zr2 O9 C70 C156 -177.1(17) 1_556 . . . ?
Zr2 O21 C36 O33 -2.0(19) . . . . ?
Zr2 O21 C36 C93 -178.7(19) . . . . ?
Zr2 O24 C209 O47 154.5(17) . . . . ?
Zr2 O30 C261 O51 152.4(16) . . . . ?
Zr2 O33 C36 O21 2(2) . . . . ?
Zr2 O33 C36 C93 179.1(16) . . . . ?
Zr2 O39 C262 O23 170.3(15) . . . . ?
Zr2 O62 C275 O41 169.6(16) . . . . ?
Fe5 N6 C12 C199 -172.7(15) . . . . ?
Fe5 N6 C12 C218 7(2) . . . . ?
Fe5 N6 C216 C2 166.9(14) . . . . ?
Fe5 N6 C216 C165 -4(2) . . . . ?
Fe5 N9 C79 C114 -174.0(15) . . . . ?
Fe5 N9 C79 C118 6(2) . . . . ?
Fe5 N9 C155 C69 171.2(16) . . . . ?
Fe5 N9 C155 C158 -4(2) . . . . ?
Fe5 N14 C97 C230 -178.3(16) . . . . ?
Fe5 N14 C218 C12 -3(2) . . . . ?
Fe5 N14 C218 C214 -176.9(15) . . . . ?
Fe5 N19 C118 C79 1(2) . . . . ?
Fe5 N19 C118 C252 -178.0(17) . . . . ?
Fe5 N19 C180 C271 -178.2(15) . . . . ?
Fe5 N24 C165 C216 2(2) . . . . ?
Fe5 N24 C165 C256 174.4(14) . . . . ?
Fe5 N24 C254 C240 -174.0(14) . . . . ?
Fe5 N33 C158 C155 -1(2) . . . . ?
Fe5 N33 C158 C266 -177.4(17) . . . . ?
Fe5 N33 C212 C270 178.5(17) . . . . ?
O1 C70 C156 C59 5(3) . . . . ?
O1 C70 C156 C168 -168.4(19) . . . . ?
O9 C70 C156 C59 -178.0(19) . . . . ?
O9 C70 C156 C168 9(3) . . . . ?
O21 C36 C93 C172 177(2) . . . . ?
O21 C36 C93 C196 -5(3) . . . . ?
O33 C36 C93 C172 0(3) . . . . ?
O33 C36 C93 C196 178.7(18) . . . . ?
N6 C12 C199 C83 5(3) . . . . ?
N6 C12 C218 N14 -2(2) . . . . ?
N6 C12 C218 C214 171.9(18) . . . . ?
N9 C79 C114 C235 3(3) . . . . ?
N9 C79 C118 N19 -5(3) . . . . ?
N9 C79 C118 C252 175(2) . . . . ?
N9 C155 C158 N33 3(3) . . . . ?
N9 C155 C158 C266 179(2) . . . . ?
N14 Fe5 N6 C12 -6.9(14) . . . . ?
N14 Fe5 N6 C216 -179.7(15) . . . . ?
N14 Fe5 N9 C79 87.6(16) . . . . ?
N14 Fe5 N9 C155 -86.0(16) . . . . ?
N14 C97 C230 C274 -4(3) . . . . ?
N19 Fe5 N6 C12 85.3(15) . . . . ?
N19 Fe5 N6 C216 -87.5(14) . . . . ?
N19 Fe5 N9 C79 -4.6(15) . . . . ?
N19 Fe5 N9 C155 -178.3(17) . . . . ?
N19 C118 C252 C259 -3(3) . . . . ?
N19 C180 C271 C259 -4(3) . . . . ?
N24 Fe5 N6 C12 176.7(15) . . . . ?
N24 Fe5 N6 C216 4.0(14) . . . . ?
N24 Fe5 N9 C79 -95.3(16) . . . . ?
N24 Fe5 N9 C155 91.0(16) . . . . ?
N24 C165 C216 N6 1(2) . . . . ?
N24 C165 C216 C2 -168.7(19) . . . . ?
N24 C165 C256 C237 7(3) . . . . ?
N33 Fe5 N6 C12 -94.7(15) . . . . ?
N33 Fe5 N6 C216 92.5(14) . . . . ?
N33 Fe5 N9 C79 176.2(16) . . . . ?
N33 Fe5 N9 C155 2.6(16) . . . . ?
N33 C158 C266 C278 -1(3) . . . . ?
N33 C212 C270 C278 -1(4) . . . . ?
C2 C83 C199 C12 -5(3) . . . . ?
C10 C34 C59 C156 2(3) . . . . ?
C10 C83 C199 C12 174.8(19) . . . . ?
C12 N6 C216 C2 -6(3) . . . . ?
C12 N6 C216 C165 -176.9(17) . . . . ?
C34 C10 C83 C2 166.1(19) . . . . ?
C34 C10 C83 C199 -13(3) . . . . ?
C34 C10 C217 C168 -2(3) . . . . ?
C34 C59 C156 C70 179.1(19) . . . . ?
C34 C59 C156 C168 -8(3) . . . . ?
C36 C93 C172 C258 180(2) . . . . ?
C36 C93 C196 C54 -179.9(18) . . . . ?
C54 C62 C235 C69 -174(2) . . . . ?
C54 C62 C235 C114 9(3) . . . . ?
C54 C62 C258 C172 -1(3) . . . . ?
C59 C156 C168 C217 8(3) . . . . ?
C62 C54 C196 C93 0(3) . . . . ?
C69 C155 C158 N33 -172(2) . . . . ?
C69 C155 C158 C266 5(4) . . . . ?
C70 C156 C168 C217 -178.1(19) . . . . ?
C79 N9 C155 C69 -3(3) . . . . ?
C79 N9 C155 C158 -177.3(18) . . . . ?
C79 C114 C235 C62 175.1(19) . . . . ?
C79 C114 C235 C69 -2(3) . . . . ?
C79 C118 C252 C259 178(2) . . . . ?
C83 C2 C216 N6 7(3) . . . . ?
C83 C2 C216 C165 176.0(19) . . . . ?
C83 C10 C34 C59 178.1(18) . . . . ?
C83 C10 C217 C168 -177.5(19) . . . . ?
C93 C172 C258 C62 0(3) . . . . ?
C97 N14 C218 C12 178.3(16) . . . . ?
C97 N14 C218 C214 5(3) . . . . ?
C97 C230 C274 C214 3(3) . . . . ?
C114 C79 C118 N19 176(2) . . . . ?
C114 C79 C118 C252 -5(4) . . . . ?
C118 N19 C180 C271 1(3) . . . . ?
C118 C79 C114 C235 -178(2) . . . . ?
C118 C252 C259 C271 0(3) . . . . ?
C155 N9 C79 C114 0(3) . . . . ?
C155 N9 C79 C118 -179.9(18) . . . . ?
C155 C69 C235 C62 -178(2) . . . . ?
C155 C69 C235 C114 0(3) . . . . ?
C155 C158 C266 C278 -177(2) . . . . ?
C156 C168 C217 C10 -3(3) . . . . ?
C158 N33 C212 C270 0(3) . . . . ?
C158 C266 C278 C270 -1(4) . . . . ?
C165 N24 C254 C240 7(3) . . . . ?
C172 C93 C196 C54 -2(3) . . . . ?
C180 N19 C118 C79 -178.3(18) . . . . ?
C180 N19 C118 C252 2(3) . . . . ?
C196 C54 C62 C235 174.6(19) . . . . ?
C196 C54 C62 C258 1(3) . . . . ?
C196 C93 C172 C258 2(3) . . . . ?
C199 C12 C218 N14 177(2) . . . . ?
C199 C12 C218 C214 -9(4) . . . . ?
C212 N33 C158 C155 178.1(18) . . . . ?
C212 N33 C158 C266 2(3) . . . . ?
C212 C270 C278 C266 2(4) . . . . ?
C216 N6 C12 C199 0(3) . . . . ?
C216 N6 C12 C218 179.2(16) . . . . ?
C216 C2 C83 C10 178.8(18) . . . . ?
C216 C2 C83 C199 -2(3) . . . . ?
C216 C165 C256 C237 178.3(19) . . . . ?
C217 C10 C34 C59 3(3) . . . . ?
C217 C10 C83 C2 -19(3) . . . . ?
C217 C10 C83 C199 162.0(19) . . . . ?
C218 N14 C97 C230 0(3) . . . . ?
C218 C12 C199 C83 -174(2) . . . . ?
C218 C214 C274 C230 1(3) . . . . ?
C235 C62 C258 C172 -175(2) . . . . ?
C235 C69 C155 N9 3(3) . . . . ?
C235 C69 C155 C158 177(2) . . . . ?
C237 C240 C254 N24 -7(3) . . . . ?
C240 C237 C256 C165 -7(3) . . . . ?
C252 C259 C271 C180 3(3) . . . . ?
C254 N24 C165 C216 -178.7(16) . . . . ?
C254 N24 C165 C256 -6(3) . . . . ?
C256 C165 C216 N6 -171.1(18) . . . . ?
C256 C165 C216 C2 19(3) . . . . ?
C256 C237 C240 C254 7(3) . . . . ?
C258 C62 C235 C69 0(3) . . . . ?
C258 C62 C235 C114 -177.0(18) . . . . ?
C274 C214 C218 N14 -5(3) . . . . ?
C274 C214 C218 C12 -178.4(19) . . . . ?
Zr3 O3 C7 O36 8.2(19) 1_554 . . . ?
Zr3 O3 C7 C211 -179.3(17) 1_554 . . . ?
Zr3 O6 C49 O15 5(2) . . . . ?
Zr3 O6 C49 C15 179.8(16) . . . . ?
Zr3 O15 C49 O6 -5(2) . . . . ?
Zr3 O15 C49 C15 -179.4(19) . . . . ?
Zr3 O34 C248 O71 -174.9(15) . . . . ?
Zr3 O36 C7 O3 -8(2) 1_554 . . . ?
Zr3 O36 C7 C211 179.1(17) 1_554 . . . ?
Zr3 O52 C233 O48 166.6(16) . . . . ?
Zr3 O58 C204 O70 -171.3(17) . . . . ?
Zr3 O59 C280 O56 -177(2) . . . . ?
Fe4 N1 C100 C81 179.7(15) . . . . ?
Fe4 N1 C100 C202 -1(2) . . . . ?
Fe4 N1 C222 C31 -177.0(14) . . . . ?
Fe4 N1 C222 C64 2(2) . . . . ?
Fe4 N10 C32 C46 -7(2) . . . . ?
Fe4 N10 C32 C112 173.2(15) . . . . ?
Fe4 N10 C94 C20 0(2) . . . . ?
Fe4 N10 C94 C66 -174.2(13) . . . . ?
Fe4 N15 C89 C151 -175.7(16) . . . . ?
Fe4 N15 C202 C100 -1(2) . . . . ?
Fe4 N15 C202 C207 174.0(16) . . . . ?
Fe4 N20 C20 C94 1(2) . . . . ?
Fe4 N20 C20 C95 -179.5(15) . . . . ?
Fe4 N20 C96 C184 178.4(14) . . . . ?
Fe4 N23 C64 C222 5(2) . . . . ?
Fe4 N23 C64 C231 -178.3(17) . . . . ?
Fe4 N23 C163 C143 177.4(16) . . . . ?
Fe4 N26 C38 C210 178.3(15) . . . . ?
Fe4 N26 C46 C32 -4(2) . . . . ?
Fe4 N26 C46 C194 178.6(17) . . . . ?
O3 C7 C211 C56 7(3) . . . . ?
O3 C7 C211 C116 -180.0(19) . . . . ?
O36 C7 C211 C56 179.6(18) . . . . ?
O36 C7 C211 C116 -7(3) . . . . ?
N1 C100 C202 N15 1(2) . . . . ?
N1 C100 C202 C207 -173.9(19) . . . . ?
N10 C32 C46 N26 7(2) . . . . ?
N10 C32 C46 C194 -176(2) . . . . ?
N10 C32 C112 C16 -1(3) . . . . ?
N15 Fe4 N1 C100 0.2(15) . . . . ?
N15 Fe4 N1 C222 -177.8(17) . . . . ?
N15 Fe4 N10 C32 93.8(15) . . . . ?
N15 Fe4 N10 C94 -91.1(14) . . . . ?
N15 C89 C151 C197 0(3) . . . . ?
N15 C202 C207 C197 4(3) . . . . ?
N20 Fe4 N1 C100 -91.7(15) . . . . ?
N20 Fe4 N1 C222 90.3(16) . . . . ?
N20 Fe4 N10 C32 -174.6(16) . . . . ?
N20 Fe4 N10 C94 0.5(13) . . . . ?
N20 C20 C94 N10 -1(2) . . . . ?
N20 C20 C94 C66 172(2) . . . . ?
N20 C20 C95 C175 2(3) . . . . ?
N20 C96 C184 C175 -1(3) . . . . ?
N23 Fe4 N1 C100 178.5(16) . . . . ?
N23 Fe4 N1 C222 0.5(16) . . . . ?
N23 Fe4 N10 C32 -84.6(15) . . . . ?
N23 Fe4 N10 C94 90.5(14) . . . . ?
N23 C64 C222 N1 -5(3) . . . . ?
N23 C64 C222 C31 174(2) . . . . ?
N23 C64 C231 C279 3(3) . . . . ?
N26 Fe4 N1 C100 90.1(15) . . . . ?
N26 Fe4 N1 C222 -87.9(16) . . . . ?
N26 Fe4 N10 C32 4.1(15) . . . . ?
N26 Fe4 N10 C94 179.2(15) . . . . ?
N26 C38 C210 C236 7(3) . . . . ?
N26 C46 C194 C236 0(3) . . . . ?
C16 C66 C94 N10 3(3) . . . . ?
C16 C66 C94 C20 -170(2) . . . . ?
C16 C135 C137 C116 176.9(17) . . . . ?
C20 N20 C96 C184 2(3) . . . . ?
C20 C95 C175 C184 -1(3) . . . . ?
C32 N10 C94 C20 174.9(17) . . . . ?
C32 N10 C94 C66 1(3) . . . . ?
C32 C46 C194 C236 -177.0(19) . . . . ?
C38 N26 C46 C32 179.6(17) . . . . ?
C38 N26 C46 C194 2(3) . . . . ?
C38 C210 C236 C194 -4(3) . . . . ?
C46 N26 C38 C210 -5(3) . . . . ?
C46 C32 C112 C16 179.8(18) . . . . ?
C46 C194 C236 C210 1(3) . . . . ?
C49 C15 C164 C124 -179.7(18) . . . . ?
C49 C15 C182 C60 178(2) . . . . ?
C56 C86 C135 C16 -176.6(17) . . . . ?
C56 C86 C135 C137 5(3) . . . . ?
C60 C149 C177 C31 -155.6(19) . . . . ?
C60 C149 C177 C81 27(3) . . . . ?
C64 N23 C163 C143 7(3) . . . . ?
C64 C231 C279 C143 1(3) . . . . ?
C66 C16 C112 C32 4(3) . . . . ?
C66 C16 C135 C86 164.9(17) . . . . ?
C66 C16 C135 C137 -17(3) . . . . ?
C81 C100 C202 N15 -179(2) . . . . ?
C81 C100 C202 C207 5(4) . . . . ?
C86 C56 C211 C7 173.9(18) . . . . ?
C86 C56 C211 C116 1(3) . . . . ?
C86 C135 C137 C116 -5(3) . . . . ?
C89 N15 C202 C100 -177.5(18) . . . . ?
C89 N15 C202 C207 -2(3) . . . . ?
C89 C151 C197 C207 2(3) . . . . ?
C94 N10 C32 C46 177.9(16) . . . . ?
C94 N10 C32 C112 -2(3) . . . . ?
C94 C20 C95 C175 -178.5(18) . . . . ?
C95 C20 C94 N10 179.9(18) . . . . ?
C95 C20 C94 C66 -7(3) . . . . ?
C95 C175 C184 C96 0(3) . . . . ?
C96 N20 C20 C94 177.8(17) . . . . ?
C96 N20 C20 C95 -3(3) . . . . ?
C100 N1 C222 C31 5(3) . . . . ?
C100 N1 C222 C64 -176.0(17) . . . . ?
C100 C81 C177 C31 3(3) . . . . ?
C100 C81 C177 C149 -179.3(19) . . . . ?
C100 C202 C207 C197 179(2) . . . . ?
C112 C16 C66 C94 -5(3) . . . . ?
C112 C16 C135 C86 -13(3) . . . . ?
C112 C16 C135 C137 164.7(18) . . . . ?
C112 C32 C46 N26 -173.7(19) . . . . ?
C112 C32 C46 C194 4(3) . . . . ?
C124 C149 C177 C31 27(3) . . . . ?
C124 C149 C177 C81 -151.0(19) . . . . ?
C135 C16 C66 C94 176.9(17) . . . . ?
C135 C16 C112 C32 -178.2(18) . . . . ?
C137 C116 C211 C7 -173.8(18) . . . . ?
C137 C116 C211 C56 -1(3) . . . . ?
C149 C60 C182 C15 5(3) . . . . ?
C149 C124 C164 C15 -2(3) . . . . ?
C151 C197 C207 C202 -4(3) . . . . ?
C163 N23 C64 C222 176.9(18) . . . . ?
C163 N23 C64 C231 -7(3) . . . . ?
C163 C143 C279 C231 -1(3) . . . . ?
C164 C15 C49 O6 170.2(18) . . . . ?
C164 C15 C49 O15 -15(3) . . . . ?
C164 C15 C182 C60 -6(3) . . . . ?
C164 C124 C149 C60 0(3) . . . . ?
C164 C124 C149 C177 177.9(18) . . . . ?
C177 C31 C222 N1 -4(3) . . . . ?
C177 C31 C222 C64 177(2) . . . . ?
C177 C81 C100 N1 -2(3) . . . . ?
C177 C81 C100 C202 179(2) . . . . ?
C182 C15 C49 O6 -14(3) . . . . ?
C182 C15 C49 O15 160(2) . . . . ?
C182 C15 C164 C124 4(3) . . . . ?
C182 C60 C149 C124 -2(3) . . . . ?
C182 C60 C149 C177 -179.7(18) . . . . ?
C202 N15 C89 C151 0(3) . . . . ?
C211 C56 C86 C135 -3(3) . . . . ?
C211 C116 C137 C135 3(3) . . . . ?
C222 N1 C100 C81 -2(3) . . . . ?
C222 N1 C100 C202 177.1(18) . . . . ?
C222 C31 C177 C81 0(3) . . . . ?
C222 C31 C177 C149 -178.0(19) . . . . ?
C222 C64 C231 C279 178.9(19) . . . . ?
C231 C64 C222 N1 178.8(19) . . . . ?
C231 C64 C222 C31 -2(4) . . . . ?
C279 C143 C163 N23 -3(3) . . . . ?
Zr4 O4 C241 O31 179.0(15) . . . . ?
Zr4 O7 C35 O49 -1(2) 1_556 . . . ?
Zr4 O7 C35 C41 -176.2(18) 1_556 . . . ?
Zr4 O11 C268 O50 174.8(13) . . . . ?
Zr4 O12 C276 O68 -178.2(13) . . . . ?
Zr4 O37 C193 O46 1(2) . . . . ?
Zr4 O37 C193 C133 -178.9(18) . . . . ?
Zr4 O46 C193 O37 -1(2) . . . . ?
Zr4 O46 C193 C133 178.9(17) . . . . ?
Zr4 O49 C35 O7 1(2) 1_556 . . . ?
Zr4 O49 C35 C41 176.1(18) 1_556 . . . ?
Zr4 O54 C249 O64 150(2) . . . . ?
Fe6 N5 C18 C58 178.5(14) . . . . ?
Fe6 N5 C18 C106 4(2) . . . . ?
Fe6 N5 C61 C142 -178.3(14) . . . . ?
Fe6 N5 C61 C176 -6(2) . . . . ?
Fe6 N25 C150 C27 -171.2(16) . . . . ?
Fe6 N25 C195 C26 -7(2) . . . . ?
Fe6 N25 C195 C109 176.9(17) . . . . ?
Fe6 N27 C106 C18 1(2) . . . . ?
Fe6 N27 C106 C153 -177.8(14) . . . . ?
Fe6 N27 C108 C167 179.1(15) . . . . ?
Fe6 N30 C26 C195 -10(2) . . . . ?
Fe6 N30 C26 C234 172.3(16) . . . . ?
Fe6 N30 C148 C50 11(2) . . . . ?
Fe6 N30 C148 C140 -171.4(15) . . . . ?
Fe6 N34 C176 C61 -9(2) . . . . ?
Fe6 N34 C176 C246 179.0(14) . . . . ?
Fe6 N34 C221 C102 -174.1(16) . . . . ?
Fe6 N35 C37 C171 178.4(16) . . . . ?
Fe6 N35 C50 C84 178.1(16) . . . . ?
Fe6 N35 C50 C148 5(2) . . . . ?
O7 C35 C41 C43 -179.4(19) . . . . ?
O7 C35 C41 C141 -7(3) . . . . ?
O49 C35 C41 C43 5(3) . . . . ?
O49 C35 C41 C141 177.6(19) . . . . ?
N5 C18 C58 C122 2(3) . . . . ?
N5 C18 C106 N27 -3(2) . . . . ?
N5 C18 C106 C153 176.1(19) . . . . ?
N5 C61 C142 C122 -2(3) . . . . ?
N5 C61 C176 N34 10(2) . . . . ?
N5 C61 C176 C246 -179.4(19) . . . . ?
N25 Fe6 N5 C18 -92.9(16) . . . . ?
N25 Fe6 N5 C61 90.2(15) . . . . ?
N25 Fe6 N30 C26 5.9(16) . . . . ?
N25 Fe6 N30 C148 176.1(16) . . . . ?
N27 Fe6 N5 C18 -2.4(15) . . . . ?
N27 Fe6 N5 C61 -179.3(15) . . . . ?
N27 Fe6 N30 C26 -84.2(16) . . . . ?
N27 Fe6 N30 C148 85.9(16) . . . . ?
N27 C106 C153 C232 -3(3) . . . . ?
N27 C108 C167 C232 1(3) . . . . ?
N30 C26 C195 N25 10(3) . . . . ?
N30 C26 C195 C109 -173(2) . . . . ?
N30 C26 C234 C128 -4(3) . . . . ?
N34 Fe6 N5 C18 177.6(16) . . . . ?
N34 Fe6 N5 C61 0.7(14) . . . . ?
N34 Fe6 N30 C26 94.7(16) . . . . ?
N34 Fe6 N30 C148 -95.1(15) . . . . ?
N34 C176 C246 C189 -10(3) . . . . ?
N35 Fe6 N5 C18 89.9(16) . . . . ?
N35 Fe6 N5 C61 -87.1(15) . . . . ?
N35 Fe6 N30 C26 -177.2(17) . . . . ?
N35 Fe6 N30 C148 -7.0(15) . . . . ?
N35 C37 C171 C267 1(3) . . . . ?
N35 C50 C84 C267 5(3) . . . . ?
N35 C50 C148 N30 -10(2) . . . . ?
N35 C50 C148 C140 173(2) . . . . ?
C18 N5 C61 C142 5(3) . . . . ?
C18 N5 C61 C176 177.0(17) . . . . ?
C18 C58 C122 C24 177.8(17) . . . . ?
C18 C58 C122 C142 0(3) . . . . ?
C18 C106 C153 C232 178.2(19) . . . . ?
C22 C133 C193 O37 -10(3) . . . . ?
C22 C133 C193 O46 169.8(19) . . . . ?
C22 C133 C284 C277 2(3) . . . . ?
C24 C122 C142 C61 -177.6(18) . . . . ?
C24 C277 C284 C133 -4(3) . . . . ?
C26 N30 C148 C50 -178.5(18) . . . . ?
C26 N30 C148 C140 -1(3) . . . . ?
C27 C105 C109 C195 0(3) . . . . ?
C35 C41 C43 C139 175(2) . . . . ?
C35 C41 C141 C173 -176.6(19) . . . . ?
C37 N35 C50 C84 -5(3) . . . . ?
C37 N35 C50 C148 -178.3(18) . . . . ?
C37 C171 C267 C84 -1(3) . . . . ?
C41 C43 C139 C154 -2(3) . . . . ?
C41 C141 C173 C154 5(3) . . . . ?
C43 C41 C141 C173 -4(3) . . . . ?
C43 C139 C154 C128 -177.6(19) . . . . ?
C43 C139 C154 C173 3(3) . . . . ?
C50 N35 C37 C171 2(3) . . . . ?
C50 C84 C267 C171 -1(3) . . . . ?
C58 C18 C106 N27 -177.7(18) . . . . ?
C58 C18 C106 C153 1(3) . . . . ?
C58 C122 C142 C61 0(3) . . . . ?
C61 N5 C18 C58 -5(3) . . . . ?
C61 N5 C18 C106 -179.5(16) . . . . ?
C61 C176 C246 C189 -180(2) . . . . ?
C84 C50 C148 N30 177.2(19) . . . . ?
C84 C50 C148 C140 0(4) . . . . ?
C102 C189 C246 C176 6(3) . . . . ?
C105 C27 C150 N25 -8(3) . . . . ?
C105 C109 C195 N25 -2(3) . . . . ?
C105 C109 C195 C26 -179(2) . . . . ?
C106 N27 C108 C167 -3(3) . . . . ?
C106 C18 C58 C122 176.3(18) . . . . ?
C106 C153 C232 C167 1(3) . . . . ?
C108 N27 C106 C18 -176.8(16) . . . . ?
C108 N27 C106 C153 4(3) . . . . ?
C108 C167 C232 C153 1(3) . . . . ?
C122 C24 C239 C22 -178.5(19) . . . . ?
C122 C24 C277 C284 -180(2) . . . . ?
C128 C140 C148 N30 2(3) . . . . ?
C128 C140 C148 C50 179(2) . . . . ?
C128 C154 C173 C141 176.1(18) . . . . ?
C133 C22 C239 C24 0(3) . . . . ?
C139 C154 C173 C141 -5(3) . . . . ?
C140 C128 C154 C139 164(2) . . . . ?
C140 C128 C154 C173 -17(3) . . . . ?
C140 C128 C234 C26 5(3) . . . . ?
C141 C41 C43 C139 3(3) . . . . ?
C142 C61 C176 N34 -178.2(18) . . . . ?
C142 C61 C176 C246 -8(3) . . . . ?
C148 N30 C26 C195 179.2(17) . . . . ?
C148 N30 C26 C234 2(3) . . . . ?
C148 C50 C84 C267 177(2) . . . . ?
C150 N25 C195 C26 175.8(18) . . . . ?
C150 N25 C195 C109 -1(3) . . . . ?
C150 C27 C105 C109 5(3) . . . . ?
C154 C128 C140 C148 -178.7(19) . . . . ?
C154 C128 C234 C26 179.9(19) . . . . ?
C176 N34 C221 C102 -6(3) . . . . ?
C176 C61 C142 C122 -173.6(19) . . . . ?
C189 C102 C221 N34 3(3) . . . . ?
C193 C133 C284 C277 -177(2) . . . . ?
C195 N25 C150 C27 6(3) . . . . ?
C195 C26 C234 C128 179(2) . . . . ?
C221 N34 C176 C61 -179.0(18) . . . . ?
C221 N34 C176 C246 9(3) . . . . ?
C221 C102 C189 C246 -3(3) . . . . ?
C234 C26 C195 N25 -173(2) . . . . ?
C234 C26 C195 C109 4(4) . . . . ?
C234 C128 C140 C148 -4(3) . . . . ?
C234 C128 C154 C139 -10(3) . . . . ?
C234 C128 C154 C173 168.8(19) . . . . ?
C239 C22 C133 C193 179(2) . . . . ?
C239 C22 C133 C284 -1(3) . . . . ?
C239 C24 C122 C58 25(3) . . . . ?
C239 C24 C122 C142 -157(2) . . . . ?
C239 C24 C277 C284 3(3) . . . . ?
C277 C24 C122 C58 -152.4(19) . . . . ?
C277 C24 C122 C142 25(3) . . . . ?
C277 C24 C239 C22 -1(3) . . . . ?
C284 C133 C193 O37 169(2) . . . . ?
C284 C133 C193 O46 -11(3) . . . . ?
Zr5 O13 C101 O40 -0.3(19) 1_556 . . . ?
Zr5 O13 C101 C9 -173.3(18) 1_556 . . . ?
Zr5 O19 C203 O69 -169.0(14) . . . . ?
Zr5 O20 C238 O43 -178.6(14) . . . . ?
Zr5 O26 C23 O27 -3(2) . . . . ?
Zr5 O26 C23 C48 -178.5(19) . . . . ?
Zr5 O27 C23 O26 3(2) . . . . ?
Zr5 O27 C23 C48 178(2) . . . . ?
Zr5 O38 C281 O63 -178.7(15) . . . . ?
Zr5 O40 C101 O13 0.3(19) 1_556 . . . ?
Zr5 O40 C101 C9 173.8(16) 1_556 . . . ?
Zr5 O42 C192 O29 159.6(18) . . . . ?
Fe3 N3 C125 C29 0(2) . . . . ?
Fe3 N3 C125 C132 -178.3(17) . . . . ?
Fe3 N3 C213 C255 178.4(15) . . . . ?
Fe3 N4 C19 C99 -6(2) . . . . ?
Fe3 N4 C19 C160 175.1(15) . . . . ?
Fe3 N4 C67 C3 -175.4(14) . . . . ?
Fe3 N4 C67 C25 5(2) . . . . ?
Fe3 N7 C25 C67 4.8(19) . . . . ?
Fe3 N7 C25 C157 -179.1(15) . . . . ?
Fe3 N7 C52 C208 178.6(15) . . . . ?
Fe3 N8 C47 C17 178.6(15) . . . . ?
Fe3 N8 C47 C123 0(2) . . . . ?
Fe3 N8 C117 C90 -179.7(15) . . . . ?
Fe3 N18 C29 C28 -178.5(14) . . . . ?
Fe3 N18 C29 C125 5(2) . . . . ?
Fe3 N18 C123 C14 -179.6(14) . . . . ?
Fe3 N18 C123 C47 -1(2) . . . . ?
Fe3 N29 C99 C19 -2(2) . . . . ?
Fe3 N29 C99 C201 179.3(16) . . . . ?
Fe3 N29 C162 C111 179.6(15) . . . . ?
O26 C23 C48 C98 -6(3) . . . . ?
O26 C23 C48 C227 180(2) . . . . ?
O27 C23 C48 C98 179(2) . . . . ?
O27 C23 C48 C227 5(3) . . . . ?
N3 Fe3 N4 C19 -86.1(15) . . . . ?
N3 Fe3 N4 C67 86.9(14) . . . . ?
N3 Fe3 N18 C29 -3.9(15) . . . . ?
N3 Fe3 N18 C123 -179.5(16) . . . . ?
N3 C125 C132 C92 0(3) . . . . ?
N3 C213 C255 C92 -2(3) . . . . ?
N4 C19 C99 N29 5(3) . . . . ?
N4 C19 C99 C201 -176(2) . . . . ?
N4 C19 C160 C33 -2(3) . . . . ?
N7 Fe3 N4 C19 -175.0(15) . . . . ?
N7 Fe3 N4 C67 -2.0(14) . . . . ?
N7 Fe3 N18 C29 84.8(15) . . . . ?
N7 Fe3 N18 C123 -90.8(15) . . . . ?
N7 C25 C67 N4 -6(2) . . . . ?
N7 C25 C67 C3 174.5(18) . . . . ?
N7 C25 C157 C144 3(3) . . . . ?
N7 C52 C208 C144 -4(3) . . . . ?
N8 Fe3 N4 C19 93.9(15) . . . . ?
N8 Fe3 N4 C67 -93.0(14) . . . . ?
N8 Fe3 N18 C29 176.3(16) . . . . ?
N8 Fe3 N18 C123 0.6(15) . . . . ?
N8 C47 C123 N18 0(3) . . . . ?
N8 C47 C123 C14 179(2) . . . . ?
N18 C29 C125 N3 -3(3) . . . . ?
N18 C29 C125 C132 175.4(19) . . . . ?
N29 Fe3 N4 C19 4.0(14) . . . . ?
N29 Fe3 N4 C67 177.0(15) . . . . ?
N29 Fe3 N18 C29 -93.6(15) . . . . ?
N29 Fe3 N18 C123 90.8(15) . . . . ?
N29 C99 C201 C260 -2(3) . . . . ?
C3 C33 C76 C51 -13(3) . . . . ?
C3 C33 C76 C191 165.8(17) . . . . ?
C3 C33 C160 C19 1(3) . . . . ?
C17 C47 C123 N18 -178.1(18) . . . . ?
C17 C47 C123 C14 1(3) . . . . ?
C19 N4 C67 C3 -2(3) . . . . ?
C19 N4 C67 C25 178.1(16) . . . . ?
C19 C99 C201 C260 179(2) . . . . ?
C23 C48 C98 C82 -178(2) . . . . ?
C23 C48 C227 C77 176(2) . . . . ?
C25 N7 C52 C208 5(3) . . . . ?
C28 C29 C125 N3 -179(2) . . . . ?
C28 C29 C125 C132 -1(4) . . . . ?
C29 N18 C123 C14 5(3) . . . . ?
C29 N18 C123 C47 -176.3(18) . . . . ?
C29 C28 C130 C14 -4(3) . . . . ?
C29 C28 C130 C80 -179.6(19) . . . . ?
C29 C125 C132 C92 -178(2) . . . . ?
C33 C3 C67 N4 2(3) . . . . ?
C33 C3 C67 C25 -178.6(17) . . . . ?
C33 C76 C191 C247 -179.6(17) . . . . ?
C47 N8 C117 C90 0(3) . . . . ?
C47 C17 C269 C90 -6(3) . . . . ?
C51 C76 C191 C247 -1(3) . . . . ?
C52 N7 C25 C67 178.9(16) . . . . ?
C52 N7 C25 C157 -5(3) . . . . ?
C67 N4 C19 C99 -178.7(17) . . . . ?
C67 N4 C19 C160 2(3) . . . . ?
C67 C3 C33 C76 174.6(17) . . . . ?
C67 C3 C33 C160 -2(3) . . . . ?
C67 C25 C157 C144 178.5(18) . . . . ?
C76 C33 C160 C19 -174.7(17) . . . . ?
C76 C51 C103 C9 -1(3) . . . . ?
C76 C191 C247 C9 4(3) . . . . ?
C77 C80 C82 C98 0(3) . . . . ?
C77 C80 C130 C14 13(3) . . . . ?
C77 C80 C130 C28 -171.5(19) . . . . ?
C80 C77 C227 C48 0(3) . . . . ?
C80 C82 C98 C48 3(3) . . . . ?
C82 C80 C130 C14 -168.4(19) . . . . ?
C82 C80 C130 C28 7(3) . . . . ?
C98 C48 C227 C77 2(3) . . . . ?
C99 N29 C162 C111 0(3) . . . . ?
C99 C19 C160 C33 179.4(19) . . . . ?
C99 C201 C260 C111 6(3) . . . . ?
C101 C9 C103 C51 -179.1(18) . . . . ?
C101 C9 C247 C191 177.4(17) . . . . ?
C103 C9 C101 O13 -177.6(19) . . . . ?
C103 C9 C101 O40 9(3) . . . . ?
C103 C9 C247 C191 -5(3) . . . . ?
C103 C51 C76 C33 177.9(17) . . . . ?
C103 C51 C76 C191 -1(3) . . . . ?
C117 N8 C47 C17 -1(3) . . . . ?
C117 N8 C47 C123 -179.5(18) . . . . ?
C117 C90 C269 C17 4(3) . . . . ?
C123 N18 C29 C28 -3(3) . . . . ?
C123 N18 C29 C125 -179.8(18) . . . . ?
C123 C14 C130 C28 6(3) . . . . ?
C123 C14 C130 C80 -178.5(18) . . . . ?
C125 N3 C213 C255 4(3) . . . . ?
C130 C14 C123 N18 -6(3) . . . . ?
C130 C14 C123 C47 175(2) . . . . ?
C130 C28 C29 N18 3(3) . . . . ?
C130 C28 C29 C125 179(2) . . . . ?
C130 C80 C82 C98 -178.8(19) . . . . ?
C132 C92 C255 C213 -2(3) . . . . ?
C157 C25 C67 N4 177.8(18) . . . . ?
C157 C25 C67 C3 -2(3) . . . . ?
C157 C144 C208 C52 1(3) . . . . ?
C160 C19 C99 N29 -176.3(19) . . . . ?
C160 C19 C99 C201 3(3) . . . . ?
C160 C33 C76 C51 163.1(18) . . . . ?
C160 C33 C76 C191 -18(3) . . . . ?
C162 N29 C99 C19 178.0(18) . . . . ?
C162 N29 C99 C201 -1(3) . . . . ?
C162 C111 C260 C201 -7(3) . . . . ?
C208 C144 C157 C25 -1(3) . . . . ?
C213 N3 C125 C29 174.5(19) . . . . ?
C213 N3 C125 C132 -4(3) . . . . ?
C227 C48 C98 C82 -3(3) . . . . ?
C227 C77 C80 C82 -1(3) . . . . ?
C227 C77 C80 C130 177.3(18) . . . . ?
C247 C9 C101 O13 0(3) . . . . ?
C247 C9 C101 O40 -173.6(17) . . . . ?
C247 C9 C103 C51 4(3) . . . . ?
C255 C92 C132 C125 2(3) . . . . ?
C260 C111 C162 N29 4(3) . . . . ?
C269 C17 C47 N8 4(3) . . . . ?
C269 C17 C47 C123 -177.7(19) . . . . ?
C269 C90 C117 N8 -2(3) . . . . ?
Zr6 O16 C152 O25 2(2) 1_554 . . . ?
Zr6 O16 C152 C75 178.9(19) 1_554 . . . ?
Zr6 O18 C228 O32 -0.6(19) . . . . ?
Zr6 O18 C228 C73 -175.0(19) . . . . ?
Zr6 O25 C152 O16 -2(2) 1_554 . . . ?
Zr6 O25 C152 C75 -179.1(16) 1_554 . . . ?
Zr6 O28 C250 O72 173.3(16) . . . . ?
Zr6 O32 C228 O18 0.6(19) . . . . ?
Zr6 O32 C228 C73 175.2(17) . . . . ?
Zr6 O35 C244 O67 -159(2) . . . . ?
Zr6 O44 C121 O66 167.9(15) . . . . ?
Zr6 O61 C285 O60 167.0(14) . . . . ?
Fe1 N2 C11 C6 179.6(16) . . . . ?
Fe1 N2 C11 C113 5(2) . . . . ?
Fe1 N2 C71 C53 -4(2) . . . . ?
Fe1 N2 C71 C200 178.4(15) . . . . ?
Fe1 N11 C115 C63 -177.3(16) . . . . ?
Fe1 N11 C115 C88 1(2) . . . . ?
Fe1 N11 C223 C187 177.0(14) . . . . ?
Fe1 N13 C57 C224 -179.0(15) . . . . ?
Fe1 N13 C74 C40 -1(2) . . . . ?
Fe1 N13 C74 C206 175.3(16) . . . . ?
Fe1 N17 C53 C71 -2(2) . . . . ?
Fe1 N17 C53 C104 179.6(16) . . . . ?
Fe1 N17 C85 C131 -175.4(15) . . . . ?
Fe1 N31 C40 C42 -173.8(15) . . . . ?
Fe1 N31 C40 C74 7(2) . . . . ?
Fe1 N31 C88 C115 -3(2) . . . . ?
Fe1 N31 C88 C198 177.4(14) . . . . ?
Fe1 N32 C55 C264 176.6(16) . . . . ?
Fe1 N32 C113 C11 0(2) . . . . ?
Fe1 N32 C113 C243 -178.0(17) . . . . ?
N2 C11 C113 N32 -3(3) . . . . ?
N2 C11 C113 C243 175(2) . . . . ?
N2 C71 C200 C5 -1(3) . . . . ?
N11 Fe1 N2 C11 86.9(15) . . . . ?
N11 Fe1 N2 C71 -86.9(17) . . . . ?
N11 Fe1 N31 C40 174.8(15) . . . . ?
N11 Fe1 N31 C88 2.4(14) . . . . ?
N13 Fe1 N2 C11 -92.6(15) . . . . ?
N13 Fe1 N2 C71 93.6(17) . . . . ?
N13 Fe1 N31 C40 -6.4(14) . . . . ?
N13 Fe1 N31 C88 -178.8(15) . . . . ?
N13 C57 C224 C225 0(3) . . . . ?
N13 C74 C206 C225 7(3) . . . . ?
N17 Fe1 N2 C11 176.2(16) . . . . ?
N17 Fe1 N2 C71 2.4(16) . . . . ?
N17 Fe1 N31 C40 85.2(15) . . . . ?
N17 Fe1 N31 C88 -87.2(15) . . . . ?
N17 C53 C71 N2 4(2) . . . . ?
N17 C53 C71 C200 -178.6(19) . . . . ?
N17 C53 C104 C78 -4(3) . . . . ?
N17 C85 C131 C78 -4(3) . . . . ?
N31 C40 C42 C30 0(3) . . . . ?
N31 C40 C74 N13 -3(2) . . . . ?
N31 C40 C74 C206 -180(2) . . . . ?
N31 C88 C115 N11 1(2) . . . . ?
N31 C88 C115 C63 179.2(18) . . . . ?
N31 C88 C198 C30 -7(3) . . . . ?
N32 Fe1 N2 C11 -4.1(15) . . . . ?
N32 Fe1 N2 C71 -177.9(17) . . . . ?
N32 Fe1 N31 C40 -94.6(15) . . . . ?
N32 Fe1 N31 C88 93.0(15) . . . . ?
N32 C55 C264 C129 1(3) . . . . ?
N32 C113 C243 C129 1(3) . . . . ?
C4 C73 C147 C21 4(3) . . . . ?
C4 C73 C228 O18 177.5(19) . . . . ?
C4 C73 C228 O32 3(3) . . . . ?
C5 C6 C11 N2 4(3) . . . . ?
C5 C6 C11 C113 177(2) . . . . ?
C5 C146 C215 C179 176.6(18) . . . . ?
C5 C146 C220 C190 -175.3(18) . . . . ?
C6 C5 C146 C215 -20(3) . . . . ?
C6 C5 C146 C220 154.8(19) . . . . ?
C6 C5 C200 C71 -2(3) . . . . ?
C6 C11 C113 N32 -177(2) . . . . ?
C6 C11 C113 C243 1(4) . . . . ?
C11 N2 C71 C53 -177.8(16) . . . . ?
C11 N2 C71 C200 5(3) . . . . ?
C11 C113 C243 C129 -177(2) . . . . ?
C21 C45 C188 C4 4(3) . . . . ?
C30 C45 C188 C4 -177.9(18) . . . . ?
C40 N31 C88 C115 -175.1(16) . . . . ?
C40 N31 C88 C198 5(3) . . . . ?
C40 C74 C206 C225 -177(2) . . . . ?
C42 C30 C45 C21 7(3) . . . . ?
C42 C30 C45 C188 -171.0(17) . . . . ?
C42 C30 C198 C88 5(3) . . . . ?
C42 C40 C74 N13 177.7(18) . . . . ?
C42 C40 C74 C206 1(3) . . . . ?
C44 C63 C115 N11 2(3) . . . . ?
C44 C63 C115 C88 -175.8(18) . . . . ?
C44 C187 C223 N11 -3(3) . . . . ?
C45 C21 C147 C73 1(3) . . . . ?
C45 C30 C42 C40 -177.3(17) . . . . ?
C45 C30 C198 C88 -178.8(18) . . . . ?
C53 N17 C85 C131 1(3) . . . . ?
C53 C71 C200 C5 -177.8(18) . . . . ?
C55 N32 C113 C11 179.3(18) . . . . ?
C55 N32 C113 C243 1(3) . . . . ?
C57 N13 C74 C40 178.3(17) . . . . ?
C57 N13 C74 C206 -5(3) . . . . ?
C57 C224 C225 C206 1(3) . . . . ?
C63 C44 C187 C223 2(3) . . . . ?
C71 N2 C11 C6 -6(3) . . . . ?
C71 N2 C11 C113 179.4(18) . . . . ?
C71 C53 C104 C78 178.3(18) . . . . ?
C73 C4 C188 C45 0(3) . . . . ?
C74 N13 C57 C224 1(3) . . . . ?
C74 C40 C42 C30 178.4(18) . . . . ?
C74 C206 C225 C224 -5(3) . . . . ?
C75 C179 C215 C146 -5(3) . . . . ?
C75 C190 C220 C146 2(3) . . . . ?
C85 N17 C53 C71 -179.3(17) . . . . ?
C85 N17 C53 C104 3(3) . . . . ?
C88 N31 C40 C42 -1(3) . . . . ?
C88 N31 C40 C74 179.7(16) . . . . ?
C104 C53 C71 N2 -178.1(19) . . . . ?
C104 C53 C71 C200 0(3) . . . . ?
C104 C78 C131 C85 3(3) . . . . ?
C113 N32 C55 C264 -2(3) . . . . ?
C115 N11 C223 C187 4(3) . . . . ?
C115 C88 C198 C30 172.8(19) . . . . ?
C131 C78 C104 C53 1(3) . . . . ?
C146 C5 C6 C11 178.9(19) . . . . ?
C146 C5 C200 C71 179.3(18) . . . . ?
C147 C21 C45 C30 177.0(18) . . . . ?
C147 C21 C45 C188 -5(3) . . . . ?
C147 C73 C228 O18 -1(3) . . . . ?
C147 C73 C228 O32 -175.6(18) . . . . ?
C152 C75 C179 C215 -177.1(19) . . . . ?
C152 C75 C190 C220 178.3(18) . . . . ?
C179 C75 C152 O16 -164(2) . . . . ?
C179 C75 C152 O25 13(3) . . . . ?
C179 C75 C190 C220 -4(3) . . . . ?
C187 C44 C63 C115 -1(3) . . . . ?
C188 C4 C73 C147 -5(3) . . . . ?
C188 C4 C73 C228 176.3(19) . . . . ?
C190 C75 C152 O16 13(3) . . . . ?
C190 C75 C152 O25 -170.0(19) . . . . ?
C190 C75 C179 C215 6(3) . . . . ?
C198 C30 C42 C40 -1(3) . . . . ?
C198 C30 C45 C21 -169.1(18) . . . . ?
C198 C30 C45 C188 13(3) . . . . ?
C198 C88 C115 N11 -179.0(19) . . . . ?
C198 C88 C115 C63 -1(3) . . . . ?
C200 C5 C6 C11 0(3) . . . . ?
C200 C5 C146 C215 158.8(19) . . . . ?
C200 C5 C146 C220 -27(3) . . . . ?
C215 C146 C220 C190 -1(3) . . . . ?
C220 C146 C215 C179 2(3) . . . . ?
C223 N11 C115 C63 -4(3) . . . . ?
C223 N11 C115 C88 174.6(16) . . . . ?
C228 C73 C147 C21 -177.3(19) . . . . ?
C243 C129 C264 C55 1(3) . . . . ?
C264 C129 C243 C113 -2(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 0.113 0.249 -0.016 686 171 ' '
2 -0.113 0.751 0.005 684 171 ' '
3 0.368 0.749 0.442 659 172 ' '
4 0.632 0.251 0.109 659 172 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7127(15)
2 0.2873(15)

