#------------------------------------------------------------------------------
#$Date: 2023-09-10 01:47:06 +0300 (Sun, 10 Sep 2023) $
#$Revision: 286296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713920.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713920
loop_
_publ_author_name
'Lu, Ying'
'Yang, Wen-Zhu'
'Ding, Xiu-Xia'
'Nie, Si-Qi'
'Jiang, Zhan-Guo'
'Zhan, Cai-Hong'
_publ_section_title
;
 Doping Transition Metals to Modulate the Chirality and Photocatalytic
 Activity of Rare Earth Clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02653A
_journal_year                    2023
_chemical_formula_moiety         'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_sum            'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_weight         3415.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.246(3)
_cell_angle_beta                 98.520(3)
_cell_angle_gamma                107.176(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7445(8)
_cell_length_b                   17.3494(9)
_cell_length_c                   24.9567(12)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      2.69
_cell_volume                     6374.9(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.463
_diffrn_reflns_theta_min         2.693
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             3314
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.763
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         23216
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12170
_reflns_number_total             23216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02653a2.cif
_cod_data_source_block           0415_a
_cod_database_code               7713920
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.199
_shelx_estimated_absorpt_t_min   0.138
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-O13 = N2-O27
 1.25 with sigma of 0.02
 N2-O53
 1.24 with sigma of 0.02
 O37-H37
 0.87 with sigma of 0.01
 O52-H52
 0.87 with sigma of 0.01
 C79-H37
 1.898624 with sigma of 0.02
 Nd7-H37
 3.06632 with sigma of 0.02
 C6-H52
 1.863688 with sigma of 0.02
 Nd3-H52
 2.908279 with sigma of 0.02
 N2-O13 \\sim N2-O53 \\sim N2-O27
 with sigma of 0.02
 O13-O53 \\sim O53-O27 \\sim O27-O13
 with sigma of 0.04
3. Restrained planarity
 O13, O27, O53, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O13 \\sim O27 \\sim O53 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3_16 \\sim C4_16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O13 \\sim N2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O52 \\sim C6: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C2_20 \\sim C1_20 \\sim C3_20 \\sim C4_20 \\sim C5_20: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_19 \\sim C1_19 \\sim C2_19 \\sim C4_19 \\sim C5_19: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_21 \\sim C1_21 \\sim C2_21 \\sim C4_21 \\sim C5_21: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O13, O27, O53, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O25(H25A,H25B), C5(H5A,H5B,H5C)
6.b Rotating group:
 O35(H35A,H35B), O47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3),
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C19(H19A,H19B,H19C), C47(H47C,H47D,H47E), C6(H6A,H6B,
 H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.40693(6) 0.27847(5) 0.70483(3) 0.0480(2) Uani 1 1 d . . . . .
Nd6 Nd 0.03340(6) 0.21954(5) 0.71249(3) 0.0487(2) Uani 1 1 d . . . . .
Nd8 Nd 0.46385(6) 0.52378(5) 0.74929(3) 0.0473(2) Uani 1 1 d . . . . .
Nd2 Nd 0.08480(6) 0.46482(5) 0.75693(4) 0.0547(2) Uani 1 1 d . . . . .
Nd7 Nd 0.04253(7) 0.05335(5) 0.81825(4) 0.0549(2) Uani 1 1 d D . . . .
Nd3 Nd 0.33200(7) 0.42987(5) 0.61090(3) 0.0550(2) Uani 1 1 d D . . . .
Nd9 Nd 0.29909(7) 0.03151(5) 0.67236(3) 0.0528(2) Uani 1 1 d . . . . .
Nd4 Nd 0.15883(6) 0.30349(5) 0.84949(3) 0.0461(2) Uani 1 1 d . . . . .
Nd5 Nd 0.42725(6) 0.12057(5) 0.81170(3) 0.0528(2) Uani 1 1 d . . . . .
Fe1 Fe 0.24614(15) 0.37037(12) 0.73317(9) 0.0438(5) Uani 1 1 d . . . . .
Fe2 Fe 0.22464(16) 0.16697(12) 0.76140(9) 0.0452(5) Uani 1 1 d . . . . .
O30 O 0.3085(7) 0.4775(6) 0.7030(4) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.2771(6) 0.3210(6) 0.6655(4) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.3579(7) 0.2259(5) 0.7896(4) 0.049(2) Uani 1 1 d . . . . .
O35 O -0.0560(8) 0.3946(8) 0.6848(6) 0.080(4) Uani 1 1 d . . . . .
H35A H -0.081374 0.431653 0.663172 0.119 Uiso 1 1 d R U . . .
H35B H -0.110842 0.367441 0.700107 0.119 Uiso 1 1 d R U . . .
O25 O 0.5815(8) 0.1185(8) 0.7974(5) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.592816 0.157583 0.824168 0.112 Uiso 1 1 d R U . . .
H25B H 0.620336 0.119913 0.769908 0.112 Uiso 1 1 d R U . . .
O37 O 0.0887(9) 0.1052(7) 0.9191(4) 0.073(4) Uani 1 1 d D . . . .
H37 H 0.141(6) 0.141(10) 0.9331(14) 0.109 Uiso 1 1 d D U . . .
C79 C 0.0428(19) 0.0817(17) 0.9643(11) 0.137(11) Uani 1 1 d D . . . .
H79A H -0.016843 0.089511 0.957686 0.205 Uiso 1 1 calc R U . . .
H79B H 0.078694 0.115564 0.998405 0.205 Uiso 1 1 calc R U . . .
H79C H 0.035581 0.024265 0.967123 0.205 Uiso 1 1 calc R U . . .
O18 O 0.2705(7) 0.0665(6) 0.7650(4) 0.052(2) Uani 1 1 d . . . . .
O47 O 0.5405(7) 0.3330(7) 0.7862(5) 0.064(3) Uani 1 1 d . . . . .
H47A H 0.559505 0.386903 0.790896 0.097 Uiso 1 1 d R U . . .
H47B H 0.587752 0.319659 0.778332 0.097 Uiso 1 1 d R U . . .
O24 O 0.1907(6) 0.2660(6) 0.7569(4) 0.044(2) Uani 1 1 d . . . . .
O51 O 0.2620(7) 0.1595(5) 0.6853(4) 0.045(2) Uani 1 1 d . . . . .
O14 O 0.0277(7) 0.1811(5) 0.8044(4) 0.050(2) Uani 1 1 d . . . . .
O34 O 0.0938(7) 0.0993(6) 0.7325(4) 0.055(3) Uani 1 1 d . . . . .
O4 O 0.1920(7) 0.1626(5) 0.8363(4) 0.049(2) Uani 1 1 d . . . . .
O36 O 0.4571(7) 0.4153(6) 0.6780(4) 0.053(3) Uani 1 1 d . . . . .
O6 O 0.2189(7) 0.4264(5) 0.7996(4) 0.045(2) Uani 1 1 d . . . . .
O43 O 0.5490(9) 0.2878(8) 0.6736(6) 0.076(4) Uani 1 1 d . . . . .
O49 O 0.3776(9) 0.2461(8) 0.6048(5) 0.079(4) Uani 1 1 d . . . . .
C19 C 0.6645(19) 0.2572(17) 0.6317(12) 0.132(11) Uani 1 1 d . . . . .
H19A H 0.699888 0.307475 0.620080 0.197 Uiso 1 1 calc R U . . .
H19B H 0.662294 0.210228 0.605906 0.197 Uiso 1 1 calc R U . . .
H19C H 0.693037 0.252532 0.668378 0.197 Uiso 1 1 calc R U . . .
C33 C 0.5719(19) 0.2595(13) 0.6327(13) 0.107(10) Uani 1 1 d . . . . .
C47 C 0.3699(17) 0.1988(15) 0.5123(9) 0.117(10) Uani 1 1 d . . . . .
H47C H 0.355698 0.139732 0.502961 0.175 Uiso 1 1 calc R U . . .
H47D H 0.407086 0.226654 0.487342 0.175 Uiso 1 1 calc R U . . .
H47E H 0.313628 0.212856 0.508875 0.175 Uiso 1 1 calc R U . . .
C54 C 0.4213(17) 0.2254(13) 0.5706(7) 0.085(6) Uani 1 1 d . . . . .
C63 C 0.5105(17) 0.2241(13) 0.5811(11) 0.095(8) Uani 1 1 d . . . . .
H63 H 0.532097 0.198704 0.552984 0.114 Uiso 1 1 calc R U . . .
O8 O 0.3777(6) 0.3872(5) 0.7676(4) 0.046(2) Uani 1 1 d . . . . .
O50 O 0.1208(7) 0.3654(6) 0.6943(4) 0.047(2) Uani 1 1 d . . . . .
O12 O 0.0409(7) 0.3334(6) 0.7829(4) 0.052(2) Uani 1 1 d . . . . .
O52 O 0.4624(9) 0.4488(8) 0.5648(5) 0.080(4) Uani 1 1 d D U . . .
H52 H 0.512(2) 0.481(9) 0.585(3) 0.119 Uiso 1 1 d D U . . .
C6 C 0.4856(19) 0.4102(15) 0.5204(10) 0.120(7) Uani 1 1 d D U . . .
H6A H 0.434491 0.393588 0.489586 0.180 Uiso 1 1 calc R U . . .
H6B H 0.500582 0.361920 0.530683 0.180 Uiso 1 1 calc R U . . .
H6C H 0.538087 0.447796 0.509603 0.180 Uiso 1 1 calc R U . . .
O13 O -0.2635(6) 0.0799(7) 0.6396(4) 0.067(2) Uani 1 1 d D U . . .
O27 O -0.1375(9) 0.1957(8) 0.7224(5) 0.086(3) Uani 1 1 d D U . . .
O53 O -0.0883(8) 0.0879(7) 0.6666(5) 0.079(3) Uani 1 1 d D U . . .
N2 N -0.1683(7) 0.1199(7) 0.6759(5) 0.078(2) Uani 1 1 d D U . . .
O55 O 0.4327(7) 0.1482(6) 0.7182(4) 0.052(2) Uani 1 1 d . . . . .
O1_13 O 0.5661(8) 0.4979(6) 0.8228(5) 0.059(3) Uani 1 1 d . . . . .
O2_13 O 0.6192(8) 0.5674(7) 0.7320(5) 0.063(3) Uani 1 1 d . . . . .
C1_13 C 0.6802(14) 0.5236(12) 0.9019(7) 0.077(5) Uani 1 1 d . . . . .
H1A_13 H 0.685380 0.468515 0.899004 0.115 Uiso 1 1 calc R U . . .
H1B_13 H 0.635392 0.527043 0.924604 0.115 Uiso 1 1 calc R U . . .
H1C_13 H 0.738987 0.563176 0.918618 0.115 Uiso 1 1 calc R U . . .
C2_13 C 0.6521(13) 0.5413(10) 0.8481(8) 0.066(5) Uani 1 1 d . . . . .
C3_13 C 0.7059(12) 0.5945(11) 0.8208(8) 0.068(5) Uani 1 1 d . . . . .
H3_13 H 0.762235 0.628352 0.841753 0.082 Uiso 1 1 calc R U . . .
C4_13 C 0.6889(14) 0.6057(13) 0.7661(8) 0.075(5) Uani 1 1 d . . . . .
C5_13 C 0.7664(13) 0.6639(15) 0.7433(9) 0.091(7) Uani 1 1 d . . . . .
H5A_13 H 0.755133 0.651155 0.703307 0.137 Uiso 1 1 calc R U . . .
H5B_13 H 0.824190 0.656867 0.758568 0.137 Uiso 1 1 calc R U . . .
H5C_13 H 0.768644 0.720478 0.753603 0.137 Uiso 1 1 calc R U . . .
O1_14 O 0.1347(9) -0.0311(6) 0.8063(5) 0.070(3) Uani 1 1 d . . . . .
O2_14 O -0.0095(9) -0.0698(7) 0.8600(5) 0.073(4) Uani 1 1 d . . . . .
C1_14 C 0.2090(18) -0.1279(13) 0.7919(11) 0.115(10) Uani 1 1 d . . . . .
H1A_14 H 0.266064 -0.096250 0.816039 0.173 Uiso 1 1 calc R U . . .
H1B_14 H 0.212029 -0.117126 0.754235 0.173 Uiso 1 1 calc R U . . .
H1C_14 H 0.198696 -0.186154 0.793419 0.173 Uiso 1 1 calc R U . . .
C2_14 C 0.1317(15) -0.1035(10) 0.8104(8) 0.077(6) Uani 1 1 d . . . . .
C3_14 C 0.0683(14) -0.1562(11) 0.8331(8) 0.077(6) Uani 1 1 d . . . . .
H3_14 H 0.067678 -0.211377 0.830610 0.092 Uiso 1 1 calc R U . . .
C4_14 C 0.0040(12) -0.1351(9) 0.8599(7) 0.059(4) Uani 1 1 d . . . . .
C5_14 C -0.0618(13) -0.2031(11) 0.8833(8) 0.076(6) Uani 1 1 d . . . . .
H5A_14 H -0.045942 -0.193906 0.923390 0.114 Uiso 1 1 calc R U . . .
H5B_14 H -0.057329 -0.256145 0.869410 0.114 Uiso 1 1 calc R U . . .
H5C_14 H -0.123810 -0.202260 0.872056 0.114 Uiso 1 1 calc R U . . .
O1_15 O 0.3007(9) 0.5335(7) 0.5628(5) 0.073(3) Uani 1 1 d . . . . .
O2_15 O 0.4439(7) 0.5687(6) 0.6534(4) 0.054(3) Uani 1 1 d . . . . .
C1_15 C 0.2967(16) 0.6379(13) 0.5102(8) 0.092(7) Uani 1 1 d . . . . .
H1A_15 H 0.294092 0.692041 0.523191 0.138 Uiso 1 1 calc R U . . .
H1B_15 H 0.235219 0.600697 0.497017 0.138 Uiso 1 1 calc R U . . .
H1C_15 H 0.330952 0.641691 0.480247 0.138 Uiso 1 1 calc R U . . .
C2_15 C 0.3429(15) 0.6060(11) 0.5566(8) 0.072(5) Uani 1 1 d . . . . .
C3_15 C 0.4235(14) 0.6578(11) 0.5876(7) 0.068(5) Uani 1 1 d . . . . .
H3_15 H 0.447032 0.710292 0.577469 0.081 Uiso 1 1 calc R U . . .
C4_15 C 0.4710(12) 0.6385(9) 0.6315(8) 0.062(5) Uani 1 1 d . . . . .
C5_15 C 0.5550(11) 0.7020(9) 0.6623(6) 0.059(4) Uani 1 1 d . . . . .
H5A_15 H 0.544356 0.721258 0.698123 0.088 Uiso 1 1 calc R U . . .
H5B_15 H 0.570998 0.747900 0.641579 0.088 Uiso 1 1 calc R U . . .
H5C_15 H 0.604569 0.678529 0.667440 0.088 Uiso 1 1 calc R U . . .
O1_16 O 0.1612(9) 0.5761(7) 0.8269(5) 0.073(3) Uani 1 1 d . . . . .
O2_16 O -0.0169(8) 0.4719(7) 0.8185(5) 0.066(3) Uani 1 1 d . . . . .
C1_16 C 0.2078(18) 0.6986(11) 0.8888(9) 0.108(9) Uani 1 1 d . . . . .
H1A_16 H 0.245142 0.722780 0.862751 0.162 Uiso 1 1 calc R U . . .
H1B_16 H 0.246045 0.686358 0.919401 0.162 Uiso 1 1 calc R U . . .
H1C_16 H 0.178730 0.737105 0.902609 0.162 Uiso 1 1 calc R U . . .
C2_16 C 0.1344(13) 0.6189(11) 0.8596(8) 0.071(5) Uani 1 1 d . . . . .
C3_16 C 0.0471(15) 0.5962(14) 0.8733(7) 0.080(5) Uani 1 1 d . U . . .
H3_16 H 0.035143 0.633177 0.899360 0.096 Uiso 1 1 calc R U . . .
C4_16 C -0.0206(15) 0.5270(14) 0.8527(7) 0.077(5) Uani 1 1 d . U . . .
C5_16 C -0.1084(13) 0.5064(17) 0.8759(9) 0.101(8) Uani 1 1 d . . . . .
H5A_16 H -0.160393 0.486172 0.845665 0.152 Uiso 1 1 calc R U . . .
H5B_16 H -0.111757 0.555493 0.897062 0.152 Uiso 1 1 calc R U . . .
H5C_16 H -0.109155 0.464377 0.899663 0.152 Uiso 1 1 calc R U . . .
O1_17 O 0.2501(9) 0.0351(8) 0.5784(5) 0.078(4) Uani 1 1 d . . . . .
O2_17 O 0.4139(8) 0.0119(6) 0.6226(5) 0.065(3) Uani 1 1 d . . . . .
C1_17 C 0.1976(16) -0.0072(16) 0.4831(8) 0.105(8) Uani 1 1 d . . . . .
H1A_17 H 0.190000 0.045833 0.477906 0.157 Uiso 1 1 calc R U . . .
H1B_17 H 0.139599 -0.045405 0.486878 0.157 Uiso 1 1 calc R U . . .
H1C_17 H 0.218285 -0.028340 0.451431 0.157 Uiso 1 1 calc R U . . .
C2_17 C 0.2673(13) 0.0025(12) 0.5347(8) 0.074(5) Uani 1 1 d . . . . .
C3_17 C 0.3379(17) -0.0294(11) 0.5326(8) 0.082(7) Uani 1 1 d . . . . .
H3_17 H 0.336250 -0.061243 0.499185 0.098 Uiso 1 1 calc R U . . .
C4_17 C 0.4083(14) -0.0202(11) 0.5727(8) 0.070(5) Uani 1 1 d . . . . .
C5_17 C 0.4819(15) -0.0560(13) 0.5639(9) 0.092(7) Uani 1 1 d . . . . .
H5A_17 H 0.540423 -0.012772 0.572292 0.138 Uiso 1 1 calc R U . . .
H5B_17 H 0.470836 -0.081095 0.525697 0.138 Uiso 1 1 calc R U . . .
H5C_17 H 0.482591 -0.097396 0.588040 0.138 Uiso 1 1 calc R U . . .
O1_18 O 0.2488(10) -0.1123(7) 0.6485(5) 0.080(4) Uani 1 1 d . . . . .
O2_18 O 0.1355(8) -0.0174(7) 0.6608(5) 0.066(3) Uani 1 1 d . . . . .
C1_18 C 0.192(2) -0.2384(13) 0.5935(8) 0.123(11) Uani 1 1 d . . . . .
H1A_18 H 0.207845 -0.268052 0.622926 0.184 Uiso 1 1 calc R U . . .
H1B_18 H 0.240728 -0.224698 0.572395 0.184 Uiso 1 1 calc R U . . .
H1C_18 H 0.135886 -0.272565 0.569282 0.184 Uiso 1 1 calc R U . . .
C2_18 C 0.1779(18) -0.1602(11) 0.6180(7) 0.079(6) Uani 1 1 d . . . . .
C3_18 C 0.0921(15) -0.1493(12) 0.6080(6) 0.073(5) Uani 1 1 d . . . . .
H3_18 H 0.043329 -0.189771 0.584326 0.087 Uiso 1 1 calc R U . . .
C4_18 C 0.0782(15) -0.0806(13) 0.6322(8) 0.085(7) Uani 1 1 d . . . . .
C5_18 C -0.0175(14) -0.0736(14) 0.6235(9) 0.103(9) Uani 1 1 d . . . . .
H5A_18 H -0.037880 -0.071652 0.658749 0.154 Uiso 1 1 calc R U . . .
H5B_18 H -0.058691 -0.120963 0.598388 0.154 Uiso 1 1 calc R U . . .
H5C_18 H -0.017130 -0.023690 0.607956 0.154 Uiso 1 1 calc R U . . .
O1_19 O -0.0843(9) -0.0219(8) 0.7486(5) 0.084(4) Uani 1 1 d . . . . .
O2_19 O -0.0942(9) 0.0547(8) 0.8506(6) 0.085(4) Uani 1 1 d . . . . .
C1_19 C -0.2241(17) -0.1101(14) 0.6938(11) 0.122(4) Uani 1 1 d . U . . .
H1A_19 H -0.193035 -0.147584 0.680981 0.183 Uiso 1 1 calc R U . . .
H1B_19 H -0.230928 -0.074632 0.666151 0.183 Uiso 1 1 calc R U . . .
H1C_19 H -0.283929 -0.141441 0.699831 0.183 Uiso 1 1 calc R U . . .
C2_19 C -0.1665(19) -0.0561(15) 0.7494(12) 0.122(4) Uani 1 1 d . U . . .
C3_19 C -0.2089(18) -0.0479(15) 0.7927(11) 0.122(4) Uani 1 1 d . U . . .
H3_19 H -0.268090 -0.084829 0.789742 0.146 Uiso 1 1 calc R U . . .
C4_19 C -0.1771(19) 0.0060(15) 0.8388(12) 0.122(4) Uani 1 1 d . U . . .
C5_19 C -0.2235(17) 0.0036(14) 0.8914(11) 0.122(4) Uani 1 1 d . U . . .
H5A_19 H -0.184135 0.004997 0.926042 0.183 Uiso 1 1 d R U . . .
H5B_19 H -0.276055 -0.045793 0.885032 0.183 Uiso 1 1 d R U . . .
H5C_19 H -0.244015 0.051737 0.893202 0.183 Uiso 1 1 d R U . . .
O1_20 O 0.1007(7) 0.1971(6) 0.6313(4) 0.054(2) Uani 1 1 d . . . . .
O2_20 O -0.0547(8) 0.2515(7) 0.6352(5) 0.068(3) Uani 1 1 d . . . . .
C1_20 C 0.1286(13) 0.1587(12) 0.5449(7) 0.075(3) Uani 1 1 d . U . . .
H1A_20 H 0.154834 0.121284 0.563416 0.113 Uiso 1 1 calc R U . . .
H1B_20 H 0.177175 0.207039 0.540749 0.113 Uiso 1 1 calc R U . . .
H1C_20 H 0.094072 0.131251 0.508741 0.113 Uiso 1 1 calc R U . . .
C2_20 C 0.0660(14) 0.1842(13) 0.5789(7) 0.075(2) Uani 1 1 d . U . . .
C3_20 C -0.0136(14) 0.1938(13) 0.5568(7) 0.076(2) Uani 1 1 d . U . . .
H3_20 H -0.033854 0.176037 0.518592 0.091 Uiso 1 1 calc R U . . .
C4_20 C -0.0687(14) 0.2265(13) 0.5834(7) 0.076(2) Uani 1 1 d . U . . .
C5_20 C -0.1551(13) 0.2292(13) 0.5501(7) 0.078(3) Uani 1 1 d . U . . .
H5A_20 H -0.206726 0.193913 0.563109 0.117 Uiso 1 1 calc R U . . .
H5B_20 H -0.157862 0.210063 0.511508 0.117 Uiso 1 1 calc R U . . .
H5C_20 H -0.157249 0.285269 0.553946 0.117 Uiso 1 1 calc R U . . .
O1_21 O 0.5391(9) 0.2139(8) 0.8848(5) 0.080(4) Uani 1 1 d . . . . .
O2_21 O 0.3539(8) 0.1393(7) 0.8888(5) 0.067(3) Uani 1 1 d . . . . .
C1_21 C 0.6397(15) 0.2463(13) 0.9695(8) 0.087(3) Uani 1 1 d . U . . .
H1A_21 H 0.669442 0.295425 0.954524 0.130 Uiso 1 1 calc R U . . .
H1B_21 H 0.674844 0.208282 0.967760 0.130 Uiso 1 1 calc R U . . .
H1C_21 H 0.635938 0.261240 1.007745 0.130 Uiso 1 1 calc R U . . .
C2_21 C 0.5490(16) 0.2076(14) 0.9377(9) 0.085(3) Uani 1 1 d . U . . .
C3_21 C 0.4777(16) 0.1784(13) 0.9635(8) 0.085(3) Uani 1 1 d . U . . .
H3_21 H 0.491596 0.182480 1.002211 0.102 Uiso 1 1 calc R U . . .
C4_21 C 0.3866(16) 0.1430(13) 0.9393(9) 0.085(3) Uani 1 1 d . U . . .
C5_21 C 0.3173(15) 0.1061(13) 0.9738(8) 0.086(3) Uani 1 1 d . U . . .
H5A_21 H 0.282220 0.142977 0.980584 0.129 Uiso 1 1 calc R U . . .
H5B_21 H 0.348461 0.097877 1.008805 0.129 Uiso 1 1 calc R U . . .
H5C_21 H 0.276565 0.053532 0.954309 0.129 Uiso 1 1 calc R U . . .
O1_22 O 0.0224(7) 0.2870(6) 0.8892(4) 0.057(3) Uani 1 1 d . . . . .
O2_22 O 0.1766(7) 0.4232(6) 0.9123(4) 0.055(3) Uani 1 1 d . . . . .
C1_22 C -0.0925(14) 0.2797(13) 0.9412(9) 0.093(7) Uani 1 1 d . . . . .
H1A_22 H -0.087095 0.243820 0.968703 0.139 Uiso 1 1 calc R U . . .
H1B_22 H -0.131168 0.247270 0.907279 0.139 Uiso 1 1 calc R U . . .
H1C_22 H -0.119308 0.320169 0.954790 0.139 Uiso 1 1 calc R U . . .
C2_22 C 0.0009(11) 0.3231(10) 0.9298(7) 0.059(4) Uani 1 1 d . . . . .
C3_22 C 0.0536(12) 0.3949(10) 0.9584(7) 0.064(5) Uani 1 1 d . . . . .
H3_22 H 0.031835 0.414992 0.988559 0.077 Uiso 1 1 calc R U . . .
C4_22 C 0.1354(13) 0.4427(9) 0.9492(7) 0.061(4) Uani 1 1 d . . . . .
C5_22 C 0.1841(11) 0.5269(9) 0.9834(6) 0.059(4) Uani 1 1 d . . . . .
H5A_22 H 0.247827 0.532150 0.995883 0.089 Uiso 1 1 calc R U . . .
H5B_22 H 0.155502 0.532688 1.015223 0.089 Uiso 1 1 calc R U . . .
H5C_22 H 0.179964 0.569575 0.960935 0.089 Uiso 1 1 calc R U . . .
O1_23 O 0.0180(10) 0.5693(7) 0.7240(6) 0.079(4) Uani 1 1 d . . . . .
O2_23 O 0.1908(8) 0.5568(7) 0.7134(5) 0.070(3) Uani 1 1 d . . . . .
C1_23 C -0.0095(13) 0.6881(12) 0.7036(10) 0.091(7) Uani 1 1 d . . . . .
H1A_23 H -0.033356 0.700928 0.736192 0.137 Uiso 1 1 calc R U . . .
H1B_23 H -0.059798 0.657826 0.673900 0.137 Uiso 1 1 calc R U . . .
H1C_23 H 0.025025 0.738856 0.692139 0.137 Uiso 1 1 calc R U . . .
C2_23 C 0.0515(13) 0.6369(11) 0.7166(8) 0.071(5) Uani 1 1 d . . . . .
C3_23 C 0.1459(14) 0.6738(10) 0.7153(10) 0.087(7) Uani 1 1 d . . . . .
H3_23 H 0.166381 0.731023 0.715003 0.104 Uiso 1 1 calc R U . . .
C4_23 C 0.2073(16) 0.6347(10) 0.7146(9) 0.084(7) Uani 1 1 d . . . . .
C5_23 C 0.3063(13) 0.6816(11) 0.7173(11) 0.093(8) Uani 1 1 d . . . . .
H5A_23 H 0.343064 0.668724 0.748382 0.139 Uiso 1 1 calc R U . . .
H5B_23 H 0.314563 0.740195 0.722049 0.139 Uiso 1 1 calc R U . . .
H5C_23 H 0.325105 0.666087 0.683323 0.139 Uiso 1 1 calc R U . . .
O1_24 O 0.2736(10) 0.3516(8) 0.5228(5) 0.079(4) Uani 1 1 d . . . . .
O2_24 O 0.1690(8) 0.3972(8) 0.5922(5) 0.073(3) Uani 1 1 d . . . . .
C1_24 C 0.2101(17) 0.3037(17) 0.4279(9) 0.112(8) Uani 1 1 d . . . . .
H1A_24 H 0.207096 0.246632 0.429080 0.168 Uiso 1 1 calc R U . . .
H1B_24 H 0.266337 0.332874 0.416317 0.168 Uiso 1 1 calc R U . . .
H1C_24 H 0.158288 0.306074 0.401738 0.168 Uiso 1 1 calc R U . . .
C2_24 C 0.2081(14) 0.3427(11) 0.4839(9) 0.074(5) Uani 1 1 d . . . . .
C3_24 C 0.1324(16) 0.3659(12) 0.4933(8) 0.081(6) Uani 1 1 d . . . . .
H3_24 H 0.088104 0.362637 0.462151 0.097 Uiso 1 1 calc R U . . .
C4_24 C 0.1167(14) 0.3929(12) 0.5432(9) 0.079(6) Uani 1 1 d . . . . .
C5_24 C 0.0381(18) 0.4212(16) 0.5498(9) 0.113(9) Uani 1 1 d . . . . .
H5A_24 H 0.058481 0.472137 0.575328 0.169 Uiso 1 1 calc R U . . .
H5B_24 H -0.006280 0.379621 0.564154 0.169 Uiso 1 1 calc R U . . .
H5C_24 H 0.010137 0.430407 0.514174 0.169 Uiso 1 1 calc R U . . .
O1_25 O 0.1946(8) 0.2636(6) 0.9386(4) 0.058(3) Uani 1 1 d . . . . .
O2_25 O 0.3258(7) 0.3391(6) 0.8764(4) 0.050(2) Uani 1 1 d . . . . .
C1_25 C 0.2453(12) 0.2740(11) 1.0336(7) 0.068(5) Uani 1 1 d . . . . .
H1A_25 H 0.237281 0.216329 1.036017 0.103 Uiso 1 1 calc R U . . .
H1B_25 H 0.190586 0.286496 1.040128 0.103 Uiso 1 1 calc R U . . .
H1C_25 H 0.297075 0.307837 1.061189 0.103 Uiso 1 1 calc R U . . .
C2_25 C 0.2620(12) 0.2915(9) 0.9776(7) 0.054(4) Uani 1 1 d . . . . .
C3_25 C 0.3485(11) 0.3373(9) 0.9728(6) 0.052(4) Uani 1 1 d . . . . .
H3_25 H 0.392166 0.357849 1.005493 0.062 Uiso 1 1 calc R U . . .
C4_25 C 0.3763(12) 0.3556(9) 0.9230(6) 0.055(4) Uani 1 1 d . . . . .
C5_25 C 0.4769(11) 0.3938(10) 0.9238(7) 0.060(4) Uani 1 1 d . . . . .
H5A_25 H 0.501498 0.352348 0.909050 0.090 Uiso 1 1 calc R U . . .
H5B_25 H 0.508266 0.415810 0.961470 0.090 Uiso 1 1 calc R U . . .
H5C_25 H 0.485775 0.437955 0.901235 0.090 Uiso 1 1 calc R U . . .
O1_26 O 0.4333(9) 0.0140(7) 0.8635(4) 0.071(3) Uani 1 1 d . . . . .
O2_26 O 0.4030(7) -0.0091(6) 0.7471(4) 0.058(3) Uani 1 1 d . . . . .
C1_26 C 0.4631(19) -0.0911(13) 0.9078(8) 0.102(8) Uani 1 1 d . . . . .
H1A_26 H 0.416198 -0.087599 0.928888 0.154 Uiso 1 1 calc R U . . .
H1B_26 H 0.522854 -0.062036 0.930027 0.154 Uiso 1 1 calc R U . . .
H1C_26 H 0.458188 -0.148382 0.897908 0.154 Uiso 1 1 calc R U . . .
C2_26 C 0.4509(15) -0.0530(12) 0.8568(8) 0.077(5) Uani 1 1 d . . . . .
C3_26 C 0.4550(15) -0.0907(12) 0.8060(8) 0.078(6) Uani 1 1 d . . . . .
H3_26 H 0.476590 -0.136326 0.806614 0.094 Uiso 1 1 calc R U . . .
C4_26 C 0.4311(15) -0.0702(10) 0.7533(8) 0.073(6) Uani 1 1 d . . . . .
C5_26 C 0.4471(16) -0.1172(10) 0.7033(8) 0.087(7) Uani 1 1 d . . . . .
H5A_26 H 0.406402 -0.113043 0.670687 0.131 Uiso 1 1 calc R U . . .
H5B_26 H 0.435115 -0.174585 0.708154 0.131 Uiso 1 1 calc R U . . .
H5C_26 H 0.509963 -0.094153 0.698773 0.131 Uiso 1 1 calc R U . . .
O1_27 O 0.5248(8) 0.6636(6) 0.7866(5) 0.063(3) Uani 1 1 d . . . . .
O2_27 O 0.3947(7) 0.5487(6) 0.8277(4) 0.050(2) Uani 1 1 d . . . . .
C1_27 C 0.6162(12) 0.7836(10) 0.8469(7) 0.068(5) Uani 1 1 d . . . . .
H1A_27 H 0.598832 0.823005 0.825578 0.101 Uiso 1 1 calc R U . . .
H1B_27 H 0.671698 0.776089 0.837421 0.101 Uiso 1 1 calc R U . . .
H1C_27 H 0.626625 0.803923 0.886065 0.101 Uiso 1 1 calc R U . . .
C2_27 C 0.5399(12) 0.7016(9) 0.8340(7) 0.059(4) Uani 1 1 d . . . . .
C3_27 C 0.4964(12) 0.6745(9) 0.8761(7) 0.059(4) Uani 1 1 d . . . . .
H3_27 H 0.516095 0.707096 0.911037 0.070 Uiso 1 1 calc R U . . .
C4_27 C 0.4242(11) 0.6009(9) 0.8700(6) 0.051(4) Uani 1 1 d . . . . .
C5_27 C 0.3769(12) 0.5792(10) 0.9180(7) 0.065(5) Uani 1 1 d . . . . .
H5A_27 H 0.312490 0.572957 0.907346 0.098 Uiso 1 1 calc R U . . .
H5B_27 H 0.403928 0.622772 0.949094 0.098 Uiso 1 1 calc R U . . .
H5C_27 H 0.383764 0.527971 0.928355 0.098 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Fe1 Nd1 Nd3 57.62(4) . . ?
Fe1 Nd1 Fe2 61.62(5) . . ?
Fe2 Nd1 Nd3 110.66(5) . . ?
O20 Nd1 Nd3 35.8(2) . . ?
O20 Nd1 Fe1 34.4(2) . . ?
O20 Nd1 Fe2 75.0(2) . . ?
O20 Nd1 O17 101.6(3) . . ?
O20 Nd1 O47 136.3(3) . . ?
O20 Nd1 O51 69.0(3) . . ?
O20 Nd1 O8 66.4(3) . . ?
O17 Nd1 Nd3 132.4(2) . . ?
O17 Nd1 Fe1 74.8(2) . . ?
O17 Nd1 Fe2 34.4(3) . . ?
O17 Nd1 O47 70.6(4) . . ?
O17 Nd1 O51 66.4(3) . . ?
O17 Nd1 O8 68.4(3) . . ?
O47 Nd1 Nd3 120.7(3) . . ?
O47 Nd1 Fe1 106.0(3) . . ?
O47 Nd1 Fe2 104.9(2) . . ?
O51 Nd1 Nd3 99.9(2) . . ?
O51 Nd1 Fe1 77.3(2) . . ?
O51 Nd1 Fe2 35.5(2) . . ?
O51 Nd1 O47 134.3(3) . . ?
O51 Nd1 O8 105.7(3) . . ?
O36 Nd1 Nd3 36.2(3) . . ?
O36 Nd1 Fe1 74.3(2) . . ?
O36 Nd1 Fe2 135.9(2) . . ?
O36 Nd1 O20 68.5(3) . . ?
O36 Nd1 O17 133.7(3) . . ?
O36 Nd1 O47 86.0(4) . . ?
O36 Nd1 O51 136.1(3) . . ?
O36 Nd1 O8 66.4(3) . . ?
O43 Nd1 Nd3 97.1(3) . . ?
O43 Nd1 Fe1 149.2(3) . . ?
O43 Nd1 Fe2 149.1(3) . . ?
O43 Nd1 O20 130.5(4) . . ?
O43 Nd1 O17 127.9(4) . . ?
O43 Nd1 O47 70.0(4) . . ?
O43 Nd1 O51 128.3(4) . . ?
O43 Nd1 O36 74.9(4) . . ?
O43 Nd1 O49 70.6(5) . . ?
O43 Nd1 O8 126.0(4) . . ?
O43 Nd1 O55 75.2(4) . . ?
O49 Nd1 Nd3 59.5(3) . . ?
O49 Nd1 Fe1 104.8(3) . . ?
O49 Nd1 Fe2 111.7(3) . . ?
O49 Nd1 O20 70.4(4) . . ?
O49 Nd1 O17 142.7(4) . . ?
O49 Nd1 O47 140.2(4) . . ?
O49 Nd1 O51 77.0(4) . . ?
O49 Nd1 O36 78.7(4) . . ?
O49 Nd1 O8 131.7(4) . . ?
O49 Nd1 O55 93.0(4) . . ?
O8 Nd1 Nd3 72.8(2) . . ?
O8 Nd1 Fe1 35.4(2) . . ?
O8 Nd1 Fe2 76.9(2) . . ?
O8 Nd1 O47 71.1(3) . . ?
O55 Nd1 Nd3 152.2(2) . . ?
O55 Nd1 Fe1 135.4(2) . . ?
O55 Nd1 Fe2 73.9(2) . . ?
O55 Nd1 O20 135.7(3) . . ?
O55 Nd1 O17 66.9(3) . . ?
O55 Nd1 O47 82.3(4) . . ?
O55 Nd1 O51 67.2(3) . . ?
O55 Nd1 O36 150.1(3) . . ?
O55 Nd1 O8 133.4(3) . . ?
Fe1 Nd6 Nd4 59.39(4) . . ?
Fe2 Nd6 Nd4 60.18(4) . . ?
Fe2 Nd6 Fe1 61.67(5) . . ?
O24 Nd6 Nd4 43.6(2) . . ?
O24 Nd6 Fe1 32.0(2) . . ?
O24 Nd6 Fe2 32.8(2) . . ?
O24 Nd6 O14 76.7(3) . . ?
O24 Nd6 O34 67.9(3) . . ?
O24 Nd6 O50 66.9(3) . . ?
O24 Nd6 O12 76.9(3) . . ?
O24 Nd6 O27 147.4(3) . . ?
O24 Nd6 O53 139.4(3) . . ?
O24 Nd6 O1_20 81.8(3) . . ?
O14 Nd6 Nd4 43.9(2) . . ?
O14 Nd6 Fe1 101.9(2) . . ?
O14 Nd6 Fe2 69.7(2) . . ?
O14 Nd6 O34 64.6(3) . . ?
O14 Nd6 O50 123.5(3) . . ?
O14 Nd6 O12 66.2(3) . . ?
O14 Nd6 O27 76.1(4) . . ?
O14 Nd6 O53 93.0(4) . . ?
O14 Nd6 O1_20 141.0(3) . . ?
O34 Nd6 Nd4 82.0(2) . . ?
O34 Nd6 Fe1 96.5(2) . . ?
O34 Nd6 Fe2 35.4(2) . . ?
O34 Nd6 O50 129.3(3) . . ?
O34 Nd6 O27 114.8(4) . . ?
O50 Nd6 Nd4 80.9(2) . . ?
O50 Nd6 Fe1 35.0(2) . . ?
O50 Nd6 Fe2 96.1(2) . . ?
O50 Nd6 O27 115.5(4) . . ?
O12 Nd6 Nd4 43.8(2) . . ?
O12 Nd6 Fe1 69.7(2) . . ?
O12 Nd6 Fe2 102.7(2) . . ?
O12 Nd6 O34 124.2(3) . . ?
O12 Nd6 O50 64.5(3) . . ?
O12 Nd6 O27 75.9(4) . . ?
O12 Nd6 O53 134.8(3) . . ?
O27 Nd6 Nd4 103.8(3) . . ?
O27 Nd6 Fe1 142.8(3) . . ?
O27 Nd6 Fe2 142.7(3) . . ?
O53 Nd6 Nd4 136.6(3) . . ?
O53 Nd6 Fe1 155.3(2) . . ?
O53 Nd6 Fe2 106.7(3) . . ?
O53 Nd6 O34 72.2(4) . . ?
O53 Nd6 O50 142.2(4) . . ?
O53 Nd6 O27 59.9(4) . . ?
O1_20 Nd6 Nd4 125.4(2) . . ?
O1_20 Nd6 Fe1 73.4(2) . . ?
O1_20 Nd6 Fe2 74.6(2) . . ?
O1_20 Nd6 O34 77.3(3) . . ?
O1_20 Nd6 O50 74.8(3) . . ?
O1_20 Nd6 O12 138.8(3) . . ?
O1_20 Nd6 O27 130.8(4) . . ?
O1_20 Nd6 O53 82.6(4) . . ?
O2_20 Nd6 Nd4 142.3(3) . . ?
O2_20 Nd6 Fe1 104.8(3) . . ?
O2_20 Nd6 Fe2 146.7(3) . . ?
O2_20 Nd6 O24 135.7(3) . . ?
O2_20 Nd6 O14 142.9(4) . . ?
O2_20 Nd6 O34 135.6(4) . . ?
O2_20 Nd6 O50 72.0(3) . . ?
O2_20 Nd6 O12 99.8(4) . . ?
O2_20 Nd6 O27 67.0(4) . . ?
O2_20 Nd6 O53 72.5(4) . . ?
O2_20 Nd6 O1_20 72.3(4) . . ?
Nd3 Nd8 Nd1 61.32(2) . . ?
O30 Nd8 Nd1 75.2(2) . . ?
O30 Nd8 Nd3 41.6(2) . . ?
O30 Nd8 O36 75.7(3) . . ?
O30 Nd8 O8 66.5(3) . . ?
O30 Nd8 O1_13 142.3(3) . . ?
O30 Nd8 O2_13 142.0(4) . . ?
O30 Nd8 O2_15 67.5(3) . . ?
O30 Nd8 O2_27 82.0(3) . . ?
O36 Nd8 Nd1 33.5(2) . . ?
O36 Nd8 Nd3 41.5(3) . . ?
O36 Nd8 O8 67.6(3) . . ?
O36 Nd8 O2_13 78.9(4) . . ?
O36 Nd8 O2_15 68.9(3) . . ?
O36 Nd8 O2_27 141.0(3) . . ?
O8 Nd8 Nd1 35.7(2) . . ?
O8 Nd8 Nd3 79.0(2) . . ?
O8 Nd8 O2_15 122.4(3) . . ?
O1_13 Nd8 Nd1 81.2(2) . . ?
O1_13 Nd8 Nd3 140.5(2) . . ?
O1_13 Nd8 O36 99.9(4) . . ?
O1_13 Nd8 O8 77.1(3) . . ?
O1_13 Nd8 O2_13 69.7(4) . . ?
O1_13 Nd8 O2_15 146.6(3) . . ?
O1_13 Nd8 O2_27 78.9(4) . . ?
O2_13 Nd8 Nd1 98.1(3) . . ?
O2_13 Nd8 Nd3 102.0(3) . . ?
O2_13 Nd8 O8 127.1(3) . . ?
O2_13 Nd8 O2_15 77.2(4) . . ?
O2_15 Nd8 Nd1 99.8(2) . . ?
O2_15 Nd8 Nd3 43.4(2) . . ?
O1_27 Nd8 Nd1 167.8(3) . . ?
O1_27 Nd8 Nd3 129.0(3) . . ?
O1_27 Nd8 O30 116.7(4) . . ?
O1_27 Nd8 O36 147.9(3) . . ?
O1_27 Nd8 O8 144.0(3) . . ?
O1_27 Nd8 O1_13 87.1(4) . . ?
O1_27 Nd8 O2_13 74.3(4) . . ?
O1_27 Nd8 O2_15 88.0(4) . . ?
O1_27 Nd8 O2_27 71.0(3) . . ?
O2_27 Nd8 Nd1 109.9(2) . . ?
O2_27 Nd8 Nd3 123.5(2) . . ?
O2_27 Nd8 O8 74.4(3) . . ?
O2_27 Nd8 O2_13 133.8(4) . . ?
O2_27 Nd8 O2_15 129.9(3) . . ?
Nd6 Nd2 Nd4 52.34(2) . . ?
Fe1 Nd2 Nd6 54.51(4) . . ?
Fe1 Nd2 Nd4 54.80(4) . . ?
O35 Nd2 Nd6 64.5(3) . . ?
O35 Nd2 Nd4 111.8(3) . . ?
O35 Nd2 Fe1 106.9(3) . . ?
O6 Nd2 Nd6 71.6(2) . . ?
O6 Nd2 Nd4 36.8(2) . . ?
O6 Nd2 Fe1 34.44(19) . . ?
O6 Nd2 O35 135.2(4) . . ?
O50 Nd2 Nd6 37.4(2) . . ?
O50 Nd2 Nd4 72.9(2) . . ?
O50 Nd2 Fe1 34.9(2) . . ?
O50 Nd2 O35 72.2(4) . . ?
O50 Nd2 O6 67.8(3) . . ?
O50 Nd2 O1_23 122.7(4) . . ?
O12 Nd2 Nd6 33.1(2) . . ?
O12 Nd2 Nd4 33.7(3) . . ?
O12 Nd2 Fe1 71.3(2) . . ?
O12 Nd2 O35 79.2(4) . . ?
O12 Nd2 O6 68.2(3) . . ?
O12 Nd2 O50 68.7(3) . . ?
O12 Nd2 O1_16 117.5(4) . . ?
O12 Nd2 O2_16 75.7(4) . . ?
O12 Nd2 O1_23 140.5(4) . . ?
O12 Nd2 O2_23 144.8(4) . . ?
O1_16 Nd2 Nd6 144.1(3) . . ?
O1_16 Nd2 Nd4 91.8(3) . . ?
O1_16 Nd2 Fe1 105.4(3) . . ?
O1_16 Nd2 O35 147.2(4) . . ?
O1_16 Nd2 O6 77.1(4) . . ?
O1_16 Nd2 O50 138.9(4) . . ?
O1_16 Nd2 O2_16 72.5(4) . . ?
O1_16 Nd2 O1_23 80.0(5) . . ?
O1_16 Nd2 O2_23 76.1(4) . . ?
O2_16 Nd2 Nd6 104.0(3) . . ?
O2_16 Nd2 Nd4 86.4(3) . . ?
O2_16 Nd2 Fe1 141.2(3) . . ?
O2_16 Nd2 O35 86.2(4) . . ?
O2_16 Nd2 O6 113.1(3) . . ?
O2_16 Nd2 O50 141.0(4) . . ?
O2_16 Nd2 O1_23 77.1(4) . . ?
O2_16 Nd2 O2_23 138.2(4) . . ?
O1_23 Nd2 Nd6 135.1(4) . . ?
O1_23 Nd2 Nd4 163.1(3) . . ?
O1_23 Nd2 Fe1 141.7(3) . . ?
O1_23 Nd2 O35 71.0(5) . . ?
O1_23 Nd2 O6 150.3(4) . . ?
O2_23 Nd2 Nd6 117.6(3) . . ?
O2_23 Nd2 Nd4 121.8(3) . . ?
O2_23 Nd2 Fe1 73.7(3) . . ?
O2_23 Nd2 O35 107.2(5) . . ?
O2_23 Nd2 O6 85.4(4) . . ?
O2_23 Nd2 O50 80.2(3) . . ?
O2_23 Nd2 O1_23 70.9(4) . . ?
Fe2 Nd7 Nd6 53.63(4) . . ?
O37 Nd7 Nd6 118.0(3) . . ?
O37 Nd7 Fe2 104.0(3) . . ?
O14 Nd7 Nd6 32.1(2) . . ?
O14 Nd7 Fe2 69.6(2) . . ?
O14 Nd7 O37 88.2(4) . . ?
O14 Nd7 O34 67.3(3) . . ?
O14 Nd7 O4 68.0(3) . . ?
O14 Nd7 O1_14 143.0(3) . . ?
O14 Nd7 O2_14 147.0(4) . . ?
O14 Nd7 O1_19 94.7(4) . . ?
O14 Nd7 O2_19 75.3(4) . . ?
O34 Nd7 Nd6 37.2(2) . . ?
O34 Nd7 Fe2 34.2(3) . . ?
O34 Nd7 O37 136.0(3) . . ?
O4 Nd7 Nd6 71.3(2) . . ?
O4 Nd7 Fe2 33.7(2) . . ?
O4 Nd7 O37 70.3(3) . . ?
O4 Nd7 O34 66.8(3) . . ?
O1_14 Nd7 Nd6 118.5(2) . . ?
O1_14 Nd7 Fe2 73.5(2) . . ?
O1_14 Nd7 O37 101.9(5) . . ?
O1_14 Nd7 O34 81.5(3) . . ?
O1_14 Nd7 O4 81.9(4) . . ?
O1_14 Nd7 O2_14 69.7(4) . . ?
O1_14 Nd7 O1_19 97.6(5) . . ?
O1_14 Nd7 O2_19 141.7(4) . . ?
O2_14 Nd7 Nd6 158.0(3) . . ?
O2_14 Nd7 Fe2 142.4(3) . . ?
O2_14 Nd7 O37 77.0(4) . . ?
O2_14 Nd7 O34 141.1(4) . . ?
O2_14 Nd7 O4 130.7(4) . . ?
O1_19 Nd7 Nd6 77.8(3) . . ?
O1_19 Nd7 Fe2 111.5(3) . . ?
O1_19 Nd7 O37 143.1(4) . . ?
O1_19 Nd7 O34 77.6(4) . . ?
O1_19 Nd7 O4 144.1(4) . . ?
O1_19 Nd7 O2_14 80.9(5) . . ?
O1_19 Nd7 O2_19 71.5(5) . . ?
O2_19 Nd7 Nd6 95.5(3) . . ?
O2_19 Nd7 Fe2 144.8(3) . . ?
O2_19 Nd7 O37 73.7(5) . . ?
O2_19 Nd7 O34 128.5(4) . . ?
O2_19 Nd7 O4 128.5(4) . . ?
O2_19 Nd7 O2_14 72.3(4) . . ?
Nd8 Nd3 Nd1 64.09(2) . . ?
O30 Nd3 Nd1 76.6(2) . . ?
O30 Nd3 Nd8 40.0(2) . . ?
O30 Nd3 O2_15 67.0(3) . . ?
O20 Nd3 Nd1 36.1(2) . . ?
O20 Nd3 Nd8 78.4(2) . . ?
O20 Nd3 O30 65.2(3) . . ?
O20 Nd3 O36 68.5(3) . . ?
O20 Nd3 O2_15 122.5(3) . . ?
O36 Nd3 Nd1 35.9(2) . . ?
O36 Nd3 Nd8 40.6(2) . . ?
O36 Nd3 O30 73.5(3) . . ?
O36 Nd3 O2_15 68.9(3) . . ?
O52 Nd3 Nd1 93.0(3) . . ?
O52 Nd3 Nd8 96.3(3) . . ?
O52 Nd3 O30 135.4(4) . . ?
O52 Nd3 O20 125.9(4) . . ?
O52 Nd3 O36 73.3(4) . . ?
O52 Nd3 O2_15 73.7(4) . . ?
O1_15 Nd3 Nd1 172.9(3) . . ?
O1_15 Nd3 Nd8 109.0(3) . . ?
O1_15 Nd3 O30 99.3(4) . . ?
O1_15 Nd3 O20 147.2(4) . . ?
O1_15 Nd3 O36 137.5(4) . . ?
O1_15 Nd3 O52 85.8(4) . . ?
O1_15 Nd3 O2_15 69.9(4) . . ?
O1_15 Nd3 O2_24 73.8(4) . . ?
O2_15 Nd3 Nd1 103.0(2) . . ?
O2_15 Nd3 Nd8 44.2(2) . . ?
O1_24 Nd3 Nd1 104.9(3) . . ?
O1_24 Nd3 Nd8 165.8(4) . . ?
O1_24 Nd3 O30 150.0(4) . . ?
O1_24 Nd3 O20 97.9(4) . . ?
O1_24 Nd3 O36 125.3(4) . . ?
O1_24 Nd3 O52 74.6(5) . . ?
O1_24 Nd3 O1_15 81.6(5) . . ?
O1_24 Nd3 O2_15 138.4(4) . . ?
O1_24 Nd3 O2_24 70.7(5) . . ?
O2_24 Nd3 Nd1 110.9(3) . . ?
O2_24 Nd3 Nd8 120.7(3) . . ?
O2_24 Nd3 O30 80.7(4) . . ?
O2_24 Nd3 O20 75.2(4) . . ?
O2_24 Nd3 O36 141.7(3) . . ?
O2_24 Nd3 O52 141.7(4) . . ?
O2_24 Nd3 O2_15 125.4(4) . . ?
Nd5 Nd9 Nd1 62.50(2) . . ?
O18 Nd9 Nd1 75.7(2) . . ?
O18 Nd9 Nd5 40.7(3) . . ?
O18 Nd9 O55 74.2(3) . . ?
O18 Nd9 O2_26 68.2(3) . . ?
O51 Nd9 Nd1 36.0(2) . . ?
O51 Nd9 Nd5 78.8(2) . . ?
O51 Nd9 O18 65.9(3) . . ?
O51 Nd9 O55 67.8(3) . . ?
O51 Nd9 O2_26 122.2(3) . . ?
O55 Nd9 Nd1 34.3(2) . . ?
O55 Nd9 Nd5 40.8(2) . . ?
O55 Nd9 O2_26 67.3(3) . . ?
O1_17 Nd9 Nd1 92.4(3) . . ?
O1_17 Nd9 Nd5 154.3(3) . . ?
O1_17 Nd9 O18 142.7(4) . . ?
O1_17 Nd9 O51 83.5(4) . . ?
O1_17 Nd9 O55 114.7(4) . . ?
O1_17 Nd9 O2_17 71.6(4) . . ?
O1_17 Nd9 O1_18 85.7(5) . . ?
O1_17 Nd9 O2_18 76.4(4) . . ?
O1_17 Nd9 O2_26 149.1(4) . . ?
O2_17 Nd9 Nd1 95.3(3) . . ?
O2_17 Nd9 Nd5 103.6(3) . . ?
O2_17 Nd9 O18 143.5(4) . . ?
O2_17 Nd9 O51 124.6(3) . . ?
O2_17 Nd9 O55 78.8(4) . . ?
O2_17 Nd9 O2_18 137.2(4) . . ?
O2_17 Nd9 O2_26 79.0(4) . . ?
O1_18 Nd9 Nd1 174.0(3) . . ?
O1_18 Nd9 Nd5 118.7(3) . . ?
O1_18 Nd9 O18 109.2(4) . . ?
O1_18 Nd9 O51 148.8(4) . . ?
O1_18 Nd9 O55 142.6(4) . . ?
O1_18 Nd9 O2_17 78.7(4) . . ?
O1_18 Nd9 O2_18 71.1(4) . . ?
O1_18 Nd9 O2_26 79.2(4) . . ?
O2_18 Nd9 Nd1 113.9(3) . . ?
O2_18 Nd9 Nd5 117.3(3) . . ?
O2_18 Nd9 O18 76.7(4) . . ?
O2_18 Nd9 O51 77.9(3) . . ?
O2_18 Nd9 O55 141.7(3) . . ?
O2_18 Nd9 O2_26 122.5(4) . . ?
O2_26 Nd9 Nd1 99.8(2) . . ?
O2_26 Nd9 Nd5 43.4(2) . . ?
Nd6 Nd4 Nd2 63.81(2) . . ?
Fe1 Nd4 Nd6 58.92(4) . . ?
Fe1 Nd4 Nd2 53.82(4) . . ?
O24 Nd4 Nd6 41.8(2) . . ?
O24 Nd4 Nd2 75.8(2) . . ?
O24 Nd4 Fe1 32.3(2) . . ?
O24 Nd4 O14 74.1(3) . . ?
O24 Nd4 O4 65.6(3) . . ?
O24 Nd4 O6 66.0(3) . . ?
O24 Nd4 O12 74.9(3) . . ?
O14 Nd4 Nd6 42.6(2) . . ?
O14 Nd4 Nd2 95.7(2) . . ?
O14 Nd4 Fe1 100.1(2) . . ?
O14 Nd4 O4 63.3(3) . . ?
O14 Nd4 O6 122.0(3) . . ?
O4 Nd4 Nd6 79.1(2) . . ?
O4 Nd4 Nd2 139.6(2) . . ?
O4 Nd4 Fe1 94.1(2) . . ?
O6 Nd4 Nd6 80.4(2) . . ?
O6 Nd4 Nd2 35.8(2) . . ?
O6 Nd4 Fe1 33.99(18) . . ?
O6 Nd4 O4 126.2(3) . . ?
O12 Nd4 Nd6 43.3(2) . . ?
O12 Nd4 Nd2 31.4(2) . . ?
O12 Nd4 Fe1 69.2(2) . . ?
O12 Nd4 O14 65.0(3) . . ?
O12 Nd4 O4 121.1(3) . . ?
O12 Nd4 O6 65.1(3) . . ?
O1_22 Nd4 Nd6 93.7(3) . . ?
O1_22 Nd4 Nd2 88.8(3) . . ?
O1_22 Nd4 Fe1 139.8(3) . . ?
O1_22 Nd4 O24 135.3(3) . . ?
O1_22 Nd4 O14 65.9(3) . . ?
O1_22 Nd4 O4 110.1(3) . . ?
O1_22 Nd4 O6 120.5(3) . . ?
O1_22 Nd4 O12 70.8(4) . . ?
O1_22 Nd4 O2_25 141.3(4) . . ?
O2_22 Nd4 Nd6 134.9(3) . . ?
O2_22 Nd4 Nd2 73.8(3) . . ?
O2_22 Nd4 Fe1 107.2(2) . . ?
O2_22 Nd4 O24 139.4(3) . . ?
O2_22 Nd4 O14 134.9(3) . . ?
O2_22 Nd4 O4 145.7(4) . . ?
O2_22 Nd4 O6 73.6(3) . . ?
O2_22 Nd4 O12 92.0(4) . . ?
O2_22 Nd4 O1_22 70.0(3) . . ?
O2_22 Nd4 O1_25 76.4(4) . . ?
O2_22 Nd4 O2_25 84.7(3) . . ?
O1_25 Nd4 Nd6 141.3(3) . . ?
O1_25 Nd4 Nd2 149.5(2) . . ?
O1_25 Nd4 Fe1 145.0(3) . . ?
O1_25 Nd4 O24 133.5(3) . . ?
O1_25 Nd4 O14 100.7(3) . . ?
O1_25 Nd4 O4 70.9(3) . . ?
O1_25 Nd4 O6 137.3(3) . . ?
O1_25 Nd4 O12 145.7(3) . . ?
O1_25 Nd4 O1_22 74.9(4) . . ?
O1_25 Nd4 O2_25 70.9(3) . . ?
O2_25 Nd4 Nd6 124.4(2) . . ?
O2_25 Nd4 Nd2 112.3(2) . . ?
O2_25 Nd4 Fe1 74.7(2) . . ?
O2_25 Nd4 O24 82.6(3) . . ?
O2_25 Nd4 O14 137.8(3) . . ?
O2_25 Nd4 O4 75.1(3) . . ?
O2_25 Nd4 O6 76.7(3) . . ?
O2_25 Nd4 O12 141.0(3) . . ?
Nd1 Nd5 H25A 94.8 . . ?
Nd9 Nd5 Nd1 63.30(2) . . ?
Nd9 Nd5 H25A 116.7 . . ?
O17 Nd5 Nd1 36.1(2) . . ?
O17 Nd5 Nd9 79.4(2) . . ?
O17 Nd5 O25 126.2(4) . . ?
O17 Nd5 H25A 117.7 . . ?
O17 Nd5 O2_26 123.8(3) . . ?
O25 Nd5 Nd1 94.9(3) . . ?
O25 Nd5 Nd9 98.9(3) . . ?
O25 Nd5 H25A 20.0 . . ?
O25 Nd5 O2_26 73.5(4) . . ?
O18 Nd5 Nd1 76.6(2) . . ?
O18 Nd5 Nd9 41.6(2) . . ?
O18 Nd5 O17 66.2(3) . . ?
O18 Nd5 O25 139.4(4) . . ?
O18 Nd5 H25A 158.3 . . ?
O18 Nd5 O55 75.9(3) . . ?
O18 Nd5 O2_21 81.0(4) . . ?
O18 Nd5 O2_26 69.6(3) . . ?
O55 Nd5 Nd1 34.4(2) . . ?
O55 Nd5 Nd9 41.9(3) . . ?
O55 Nd5 O17 68.2(3) . . ?
O55 Nd5 O25 75.5(4) . . ?
O55 Nd5 H25A 85.8 . . ?
O55 Nd5 O2_26 68.7(3) . . ?
O1_21 Nd5 Nd1 99.1(4) . . ?
O1_21 Nd5 Nd9 159.9(3) . . ?
O1_21 Nd5 O17 91.8(4) . . ?
O1_21 Nd5 O25 71.6(4) . . ?
O1_21 Nd5 H25A 51.8 . . ?
O1_21 Nd5 O18 148.5(4) . . ?
O1_21 Nd5 O55 118.0(4) . . ?
O1_21 Nd5 O2_21 71.6(4) . . ?
O1_21 Nd5 O2_26 140.7(4) . . ?
O2_21 Nd5 Nd1 112.0(3) . . ?
O2_21 Nd5 Nd9 122.6(3) . . ?
O2_21 Nd5 O17 76.0(3) . . ?
O2_21 Nd5 O25 137.2(4) . . ?
O2_21 Nd5 H25A 120.7 . . ?
O2_21 Nd5 O55 142.9(4) . . ?
O2_21 Nd5 O2_26 128.5(4) . . ?
O1_26 Nd5 Nd1 172.0(3) . . ?
O1_26 Nd5 Nd9 109.1(3) . . ?
O1_26 Nd5 O17 148.2(4) . . ?
O1_26 Nd5 O25 83.8(4) . . ?
O1_26 Nd5 H25A 86.6 . . ?
O1_26 Nd5 O18 99.2(4) . . ?
O1_26 Nd5 O55 138.2(3) . . ?
O1_26 Nd5 O1_21 88.0(5) . . ?
O1_26 Nd5 O2_21 73.7(4) . . ?
O1_26 Nd5 O2_26 70.7(4) . . ?
O2_26 Nd5 Nd1 101.3(2) . . ?
O2_26 Nd5 Nd9 44.3(2) . . ?
O2_26 Nd5 H25A 93.1 . . ?
Nd1 Fe1 Nd6 108.84(6) . . ?
Nd1 Fe1 Nd2 177.93(7) . . ?
Nd1 Fe1 Nd4 110.63(6) . . ?
Nd6 Fe1 Nd4 61.69(4) . . ?
Nd2 Fe1 Nd6 71.57(5) . . ?
Nd2 Fe1 Nd4 71.38(4) . . ?
O30 Fe1 Nd1 93.8(3) . . ?
O30 Fe1 Nd6 138.9(3) . . ?
O30 Fe1 Nd2 84.7(3) . . ?
O30 Fe1 Nd4 140.9(3) . . ?
O20 Fe1 Nd1 44.0(3) . . ?
O20 Fe1 Nd6 91.9(3) . . ?
O20 Fe1 Nd2 134.2(3) . . ?
O20 Fe1 Nd4 137.7(3) . . ?
O20 Fe1 O30 80.9(4) . . ?
O20 Fe1 O8 85.0(4) . . ?
O20 Fe1 O50 93.5(4) . . ?
O24 Fe1 Nd1 82.8(3) . . ?
O24 Fe1 Nd6 41.1(3) . . ?
O24 Fe1 Nd2 98.7(3) . . ?
O24 Fe1 Nd4 43.3(3) . . ?
O24 Fe1 O30 175.7(4) . . ?
O24 Fe1 O20 94.8(4) . . ?
O24 Fe1 O6 88.7(4) . . ?
O24 Fe1 O8 98.5(4) . . ?
O24 Fe1 O50 88.3(4) . . ?
O6 Fe1 Nd1 136.7(3) . . ?
O6 Fe1 Nd6 90.8(3) . . ?
O6 Fe1 Nd2 45.1(3) . . ?
O6 Fe1 Nd4 45.7(3) . . ?
O6 Fe1 O30 95.6(4) . . ?
O6 Fe1 O20 176.6(4) . . ?
O6 Fe1 O8 94.3(4) . . ?
O6 Fe1 O50 86.7(4) . . ?
O8 Fe1 Nd1 45.9(3) . . ?
O8 Fe1 Nd6 139.2(3) . . ?
O8 Fe1 Nd2 135.0(3) . . ?
O8 Fe1 Nd4 94.5(3) . . ?
O8 Fe1 O30 80.8(4) . . ?
O50 Fe1 Nd1 135.0(3) . . ?
O50 Fe1 Nd6 47.4(3) . . ?
O50 Fe1 Nd2 43.8(3) . . ?
O50 Fe1 Nd4 91.1(3) . . ?
O50 Fe1 O30 92.4(4) . . ?
O50 Fe1 O8 173.2(4) . . ?
Nd1 Fe2 Nd7 179.42(7) . . ?
Nd6 Fe2 Nd1 108.97(6) . . ?
Nd6 Fe2 Nd7 71.53(5) . . ?
O17 Fe2 Nd1 44.5(2) . . ?
O17 Fe2 Nd6 136.9(3) . . ?
O17 Fe2 Nd7 135.3(3) . . ?
O17 Fe2 O18 81.0(4) . . ?
O17 Fe2 O51 84.8(4) . . ?
O17 Fe2 O34 175.3(4) . . ?
O18 Fe2 Nd1 93.8(3) . . ?
O18 Fe2 Nd6 141.3(3) . . ?
O18 Fe2 Nd7 85.6(3) . . ?
O24 Fe2 Nd1 81.8(3) . . ?
O24 Fe2 Nd6 42.1(3) . . ?
O24 Fe2 Nd7 98.8(3) . . ?
O24 Fe2 O17 95.2(4) . . ?
O24 Fe2 O18 175.6(4) . . ?
O24 Fe2 O51 96.9(4) . . ?
O24 Fe2 O34 89.5(4) . . ?
O24 Fe2 O4 89.6(4) . . ?
O51 Fe2 Nd1 45.2(3) . . ?
O51 Fe2 Nd6 93.5(3) . . ?
O51 Fe2 Nd7 134.6(3) . . ?
O51 Fe2 O18 80.6(4) . . ?
O34 Fe2 Nd1 136.0(3) . . ?
O34 Fe2 Nd6 47.7(3) . . ?
O34 Fe2 Nd7 44.1(3) . . ?
O34 Fe2 O18 94.3(4) . . ?
O34 Fe2 O51 94.0(4) . . ?
O4 Fe2 Nd1 136.6(3) . . ?
O4 Fe2 Nd6 91.3(3) . . ?
O4 Fe2 Nd7 43.5(3) . . ?
O4 Fe2 O17 94.7(4) . . ?
O4 Fe2 O18 92.9(4) . . ?
O4 Fe2 O51 173.5(4) . . ?
O4 Fe2 O34 86.0(4) . . ?
Nd8 O30 Nd3 98.4(3) . . ?
Fe1 O30 Nd8 106.3(4) . . ?
Fe1 O30 Nd3 104.5(4) . . ?
Nd3 O20 Nd1 108.1(3) . . ?
Fe1 O20 Nd1 101.6(4) . . ?
Fe1 O20 Nd3 108.3(4) . . ?
Nd5 O17 Nd1 108.8(3) . . ?
Fe2 O17 Nd1 101.1(4) . . ?
Fe2 O17 Nd5 106.3(4) . . ?
Nd2 O35 H35A 115.7 . . ?
Nd2 O35 H35B 114.1 . . ?
H35A O35 H35B 98.4 . . ?
Nd5 O25 H25A 76.1 . . ?
Nd5 O25 H25B 143.9 . . ?
H25A O25 H25B 122.7 . . ?
Nd7 O37 H37 122.2(18) . . ?
C79 O37 Nd7 130.5(13) . . ?
C79 O37 H37 107(2) . . ?
O37 C79 H79A 109.5 . . ?
O37 C79 H79B 109.5 . . ?
O37 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Nd5 O18 Nd9 97.7(3) . . ?
Fe2 O18 Nd9 106.0(4) . . ?
Fe2 O18 Nd5 105.4(4) . . ?
Nd1 O47 H47A 110.0 . . ?
Nd1 O47 H47B 110.1 . . ?
H47A O47 H47B 103.8 . . ?
Nd6 O24 Nd4 94.6(3) . . ?
Fe1 O24 Nd6 106.9(4) . . ?
Fe1 O24 Nd4 104.4(4) . . ?
Fe1 O24 Fe2 133.8(5) . . ?
Fe2 O24 Nd6 105.1(4) . . ?
Fe2 O24 Nd4 105.4(4) . . ?
Nd9 O51 Nd1 109.1(4) . . ?
Fe2 O51 Nd1 99.2(4) . . ?
Fe2 O51 Nd9 106.6(4) . . ?
Nd6 O14 Nd4 93.5(3) . . ?
Nd7 O14 Nd6 117.4(4) . . ?
Nd7 O14 Nd4 116.3(4) . . ?
Nd7 O34 Nd6 106.9(4) . . ?
Fe2 O34 Nd6 97.0(4) . . ?
Fe2 O34 Nd7 101.7(4) . . ?
Nd7 O4 Nd4 106.7(4) . . ?
Fe2 O4 Nd7 102.8(4) . . ?
Fe2 O4 Nd4 98.8(4) . . ?
Nd1 O36 Nd3 107.8(4) . . ?
Nd8 O36 Nd1 113.4(4) . . ?
Nd8 O36 Nd3 97.9(3) . . ?
Nd2 O6 Nd4 107.4(3) . . ?
Fe1 O6 Nd2 100.5(4) . . ?
Fe1 O6 Nd4 100.3(3) . . ?
C33 O43 Nd1 136.4(17) . . ?
C54 O49 Nd1 133.9(15) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C19 H19A 109.5 . . ?
C33 C19 H19B 109.5 . . ?
C33 C19 H19C 109.5 . . ?
O43 C33 C19 123(3) . . ?
O43 C33 C63 124(2) . . ?
C63 C33 C19 113(2) . . ?
H47C C47 H47D 109.5 . . ?
H47C C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C54 C47 H47C 109.5 . . ?
C54 C47 H47D 109.5 . . ?
C54 C47 H47E 109.5 . . ?
O49 C54 C47 115(2) . . ?
O49 C54 C63 127(2) . . ?
C63 C54 C47 117.5(18) . . ?
C33 C63 H63 118.3 . . ?
C54 C63 C33 123.3(17) . . ?
C54 C63 H63 118.3 . . ?
Nd8 O8 Nd1 109.4(3) . . ?
Fe1 O8 Nd1 98.7(4) . . ?
Fe1 O8 Nd8 105.3(4) . . ?
Nd2 O50 Nd6 107.6(3) . . ?
Fe1 O50 Nd6 97.5(4) . . ?
Fe1 O50 Nd2 101.3(4) . . ?
Nd6 O12 Nd4 92.9(3) . . ?
Nd2 O12 Nd6 115.7(4) . . ?
Nd2 O12 Nd4 114.9(4) . . ?
Nd3 O52 H52 112.4(19) . . ?
C6 O52 Nd3 138.0(14) . . ?
C6 O52 H52 108(3) . . ?
O52 C6 H6A 109.5 . . ?
O52 C6 H6B 109.5 . . ?
O52 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 O27 Nd6 90.0(6) . . ?
N2 O53 Nd6 94.4(6) . . ?
O13 N2 O27 127.8(9) . . ?
O13 N2 O53 120.3(9) . . ?
O53 N2 O27 111.8(9) . . ?
Nd1 O55 Nd9 110.9(4) . . ?
Nd5 O55 Nd1 111.5(4) . . ?
Nd5 O55 Nd9 97.3(3) . . ?
C2_13 O1_13 Nd8 131.9(10) . . ?
C4_13 O2_13 Nd8 126.6(11) . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
C2_13 C1_13 H1A_13 109.5 . . ?
C2_13 C1_13 H1B_13 109.5 . . ?
C2_13 C1_13 H1C_13 109.5 . . ?
O1_13 C2_13 C1_13 115.9(16) . . ?
O1_13 C2_13 C3_13 119.1(18) . . ?
C3_13 C2_13 C1_13 125(2) . . ?
C2_13 C3_13 H3_13 115.8 . . ?
C2_13 C3_13 C4_13 128(2) . . ?
C4_13 C3_13 H3_13 115.8 . . ?
O2_13 C4_13 C3_13 125.6(19) . . ?
O2_13 C4_13 C5_13 116.0(18) . . ?
C3_13 C4_13 C5_13 118.0(19) . . ?
C4_13 C5_13 H5A_13 109.5 . . ?
C4_13 C5_13 H5B_13 109.5 . . ?
C4_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C2_14 O1_14 Nd7 137.8(12) . . ?
C4_14 O2_14 Nd7 137.5(11) . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
C2_14 C1_14 H1A_14 109.5 . . ?
C2_14 C1_14 H1B_14 109.5 . . ?
C2_14 C1_14 H1C_14 109.5 . . ?
O1_14 C2_14 C1_14 114.7(16) . . ?
O1_14 C2_14 C3_14 124.1(18) . . ?
C3_14 C2_14 C1_14 121.0(17) . . ?
C2_14 C3_14 H3_14 117.4 . . ?
C2_14 C3_14 C4_14 125.1(17) . . ?
C4_14 C3_14 H3_14 117.4 . . ?
O2_14 C4_14 C3_14 123.6(15) . . ?
O2_14 C4_14 C5_14 118.2(16) . . ?
C3_14 C4_14 C5_14 117.7(15) . . ?
C4_14 C5_14 H5A_14 109.5 . . ?
C4_14 C5_14 H5B_14 109.5 . . ?
C4_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C2_15 O1_15 Nd3 137.2(13) . . ?
Nd3 O2_15 Nd8 92.3(3) . . ?
C4_15 O2_15 Nd8 137.0(11) . . ?
C4_15 O2_15 Nd3 130.3(11) . . ?
H1A_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1C_15 109.5 . . ?
H1B_15 C1_15 H1C_15 109.5 . . ?
C2_15 C1_15 H1A_15 109.5 . . ?
C2_15 C1_15 H1B_15 109.5 . . ?
C2_15 C1_15 H1C_15 109.5 . . ?
O1_15 C2_15 C1_15 114(2) . . ?
O1_15 C2_15 C3_15 127.7(18) . . ?
C3_15 C2_15 C1_15 117.9(17) . . ?
C2_15 C3_15 H3_15 117.7 . . ?
C4_15 C3_15 C2_15 124.5(16) . . ?
C4_15 C3_15 H3_15 117.7 . . ?
O2_15 C4_15 C3_15 125.0(17) . . ?
O2_15 C4_15 C5_15 116.3(16) . . ?
C3_15 C4_15 C5_15 118.4(15) . . ?
C4_15 C5_15 H5A_15 109.5 . . ?
C4_15 C5_15 H5B_15 109.5 . . ?
C4_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C2_16 O1_16 Nd2 133.0(13) . . ?
C4_16 O2_16 Nd2 133.4(14) . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C2_16 C1_16 H1A_16 109.5 . . ?
C2_16 C1_16 H1B_16 109.5 . . ?
C2_16 C1_16 H1C_16 109.5 . . ?
O1_16 C2_16 C1_16 114.4(19) . . ?
O1_16 C2_16 C3_16 124.8(19) . . ?
C3_16 C2_16 C1_16 120.7(19) . . ?
C2_16 C3_16 H3_16 117.0 . . ?
C4_16 C3_16 C2_16 126.0(19) . . ?
C4_16 C3_16 H3_16 117.0 . . ?
O2_16 C4_16 C3_16 125.7(19) . . ?
O2_16 C4_16 C5_16 114(2) . . ?
C3_16 C4_16 C5_16 120.1(18) . . ?
C4_16 C5_16 H5A_16 109.5 . . ?
C4_16 C5_16 H5B_16 109.5 . . ?
C4_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C2_17 O1_17 Nd9 132.0(13) . . ?
C4_17 O2_17 Nd9 131.5(12) . . ?
H1A_17 C1_17 H1B_17 109.5 . . ?
H1A_17 C1_17 H1C_17 109.5 . . ?
H1B_17 C1_17 H1C_17 109.5 . . ?
C2_17 C1_17 H1A_17 109.5 . . ?
C2_17 C1_17 H1B_17 109.5 . . ?
C2_17 C1_17 H1C_17 109.5 . . ?
O1_17 C2_17 C1_17 115.0(17) . . ?
O1_17 C2_17 C3_17 125.1(19) . . ?
C3_17 C2_17 C1_17 119.7(17) . . ?
C2_17 C3_17 H3_17 116.5 . . ?
C4_17 C3_17 C2_17 127.0(16) . . ?
C4_17 C3_17 H3_17 116.5 . . ?
O2_17 C4_17 C3_17 123.6(16) . . ?
O2_17 C4_17 C5_17 115.0(19) . . ?
C3_17 C4_17 C5_17 121.1(17) . . ?
C4_17 C5_17 H5A_17 109.5 . . ?
C4_17 C5_17 H5B_17 109.5 . . ?
C4_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C2_18 O1_18 Nd9 131.4(13) . . ?
C4_18 O2_18 Nd9 130.7(12) . . ?
H1A_18 C1_18 H1B_18 109.5 . . ?
H1A_18 C1_18 H1C_18 109.5 . . ?
H1B_18 C1_18 H1C_18 109.5 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C2_18 C1_18 H1C_18 109.5 . . ?
O1_18 C2_18 C1_18 112(2) . . ?
O1_18 C2_18 C3_18 127.1(18) . . ?
C3_18 C2_18 C1_18 120(2) . . ?
C2_18 C3_18 H3_18 119.7 . . ?
C4_18 C3_18 C2_18 120.6(19) . . ?
C4_18 C3_18 H3_18 119.7 . . ?
O2_18 C4_18 C3_18 129(2) . . ?
O2_18 C4_18 C5_18 111.9(18) . . ?
C3_18 C4_18 C5_18 119.1(18) . . ?
C4_18 C5_18 H5A_18 109.5 . . ?
C4_18 C5_18 H5B_18 109.5 . . ?
C4_18 C5_18 H5C_18 109.5 . . ?
H5A_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5C_18 109.5 . . ?
H5B_18 C5_18 H5C_18 109.5 . . ?
C2_19 O1_19 Nd7 133.1(16) . . ?
C4_19 O2_19 Nd7 133.2(15) . . ?
H1A_19 C1_19 H1B_19 109.5 . . ?
H1A_19 C1_19 H1C_19 109.5 . . ?
H1B_19 C1_19 H1C_19 109.5 . . ?
C2_19 C1_19 H1A_19 109.5 . . ?
C2_19 C1_19 H1B_19 109.5 . . ?
C2_19 C1_19 H1C_19 109.5 . . ?
O1_19 C2_19 C1_19 115(2) . . ?
O1_19 C2_19 C3_19 126(3) . . ?
C3_19 C2_19 C1_19 119(2) . . ?
C2_19 C3_19 H3_19 116.0 . . ?
C4_19 C3_19 C2_19 128(2) . . ?
C4_19 C3_19 H3_19 116.0 . . ?
O2_19 C4_19 C3_19 122(2) . . ?
O2_19 C4_19 C5_19 111(2) . . ?
C3_19 C4_19 C5_19 125(2) . . ?
C4_19 C5_19 H5A_19 115.2 . . ?
C4_19 C5_19 H5B_19 108.0 . . ?
C4_19 C5_19 H5C_19 105.0 . . ?
H5A_19 C5_19 H5B_19 109.5 . . ?
H5A_19 C5_19 H5C_19 109.5 . . ?
H5B_19 C5_19 H5C_19 109.5 . . ?
C2_20 O1_20 Nd6 130.8(11) . . ?
C4_20 O2_20 Nd6 131.9(12) . . ?
H1A_20 C1_20 H1B_20 109.5 . . ?
H1A_20 C1_20 H1C_20 109.5 . . ?
H1B_20 C1_20 H1C_20 109.5 . . ?
C2_20 C1_20 H1A_20 109.5 . . ?
C2_20 C1_20 H1B_20 109.5 . . ?
C2_20 C1_20 H1C_20 109.5 . . ?
O1_20 C2_20 C1_20 111.0(16) . . ?
O1_20 C2_20 C3_20 125.6(17) . . ?
C3_20 C2_20 C1_20 123.4(16) . . ?
C2_20 C3_20 H3_20 116.3 . . ?
C2_20 C3_20 C4_20 127.4(18) . . ?
C4_20 C3_20 H3_20 116.3 . . ?
O2_20 C4_20 C3_20 125.7(18) . . ?
O2_20 C4_20 C5_20 116.6(17) . . ?
C3_20 C4_20 C5_20 117.6(16) . . ?
C4_20 C5_20 H5A_20 109.5 . . ?
C4_20 C5_20 H5B_20 109.5 . . ?
C4_20 C5_20 H5C_20 109.5 . . ?
H5A_20 C5_20 H5B_20 109.5 . . ?
H5A_20 C5_20 H5C_20 109.5 . . ?
H5B_20 C5_20 H5C_20 109.5 . . ?
C2_21 O1_21 Nd5 126.9(14) . . ?
C4_21 O2_21 Nd5 126.4(12) . . ?
H1A_21 C1_21 H1B_21 109.5 . . ?
H1A_21 C1_21 H1C_21 109.5 . . ?
H1B_21 C1_21 H1C_21 109.5 . . ?
C2_21 C1_21 H1A_21 109.5 . . ?
C2_21 C1_21 H1B_21 109.5 . . ?
C2_21 C1_21 H1C_21 109.5 . . ?
O1_21 C2_21 C1_21 116(2) . . ?
O1_21 C2_21 C3_21 123(2) . . ?
C3_21 C2_21 C1_21 120(2) . . ?
C2_21 C3_21 H3_21 116.3 . . ?
C2_21 C3_21 C4_21 127(2) . . ?
C4_21 C3_21 H3_21 116.3 . . ?
O2_21 C4_21 C3_21 125(2) . . ?
O2_21 C4_21 C5_21 115(2) . . ?
C3_21 C4_21 C5_21 120.2(19) . . ?
C4_21 C5_21 H5A_21 109.5 . . ?
C4_21 C5_21 H5B_21 109.5 . . ?
C4_21 C5_21 H5C_21 109.5 . . ?
H5A_21 C5_21 H5B_21 109.5 . . ?
H5A_21 C5_21 H5C_21 109.5 . . ?
H5B_21 C5_21 H5C_21 109.5 . . ?
C2_22 O1_22 Nd4 136.1(10) . . ?
C4_22 O2_22 Nd4 136.3(10) . . ?
H1A_22 C1_22 H1B_22 109.5 . . ?
H1A_22 C1_22 H1C_22 109.5 . . ?
H1B_22 C1_22 H1C_22 109.5 . . ?
C2_22 C1_22 H1A_22 109.5 . . ?
C2_22 C1_22 H1B_22 109.5 . . ?
C2_22 C1_22 H1C_22 109.5 . . ?
O1_22 C2_22 C1_22 114.1(15) . . ?
O1_22 C2_22 C3_22 123.5(15) . . ?
C3_22 C2_22 C1_22 122.3(15) . . ?
C2_22 C3_22 H3_22 116.3 . . ?
C2_22 C3_22 C4_22 127.5(14) . . ?
C4_22 C3_22 H3_22 116.3 . . ?
O2_22 C4_22 C3_22 124.6(15) . . ?
O2_22 C4_22 C5_22 114.4(14) . . ?
C3_22 C4_22 C5_22 121.0(14) . . ?
C4_22 C5_22 H5A_22 109.5 . . ?
C4_22 C5_22 H5B_22 109.5 . . ?
C4_22 C5_22 H5C_22 109.5 . . ?
H5A_22 C5_22 H5B_22 109.5 . . ?
H5A_22 C5_22 H5C_22 109.5 . . ?
H5B_22 C5_22 H5C_22 109.5 . . ?
C2_23 O1_23 Nd2 131.8(13) . . ?
C4_23 O2_23 Nd2 128.3(11) . . ?
H1A_23 C1_23 H1B_23 109.5 . . ?
H1A_23 C1_23 H1C_23 109.5 . . ?
H1B_23 C1_23 H1C_23 109.5 . . ?
C2_23 C1_23 H1A_23 109.5 . . ?
C2_23 C1_23 H1B_23 109.5 . . ?
C2_23 C1_23 H1C_23 109.5 . . ?
O1_23 C2_23 C1_23 118.1(18) . . ?
O1_23 C2_23 C3_23 125.3(17) . . ?
C3_23 C2_23 C1_23 116.5(16) . . ?
C2_23 C3_23 H3_23 117.1 . . ?
C4_23 C3_23 C2_23 125.8(17) . . ?
C4_23 C3_23 H3_23 117.1 . . ?
O2_23 C4_23 C3_23 125.3(19) . . ?
O2_23 C4_23 C5_23 114.1(18) . . ?
C3_23 C4_23 C5_23 120.6(16) . . ?
C4_23 C5_23 H5A_23 109.5 . . ?
C4_23 C5_23 H5B_23 109.5 . . ?
C4_23 C5_23 H5C_23 109.5 . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C2_24 O1_24 Nd3 137.3(13) . . ?
C4_24 O2_24 Nd3 126.5(12) . . ?
H1A_24 C1_24 H1B_24 109.5 . . ?
H1A_24 C1_24 H1C_24 109.5 . . ?
H1B_24 C1_24 H1C_24 109.5 . . ?
C2_24 C1_24 H1A_24 109.5 . . ?
C2_24 C1_24 H1B_24 109.5 . . ?
C2_24 C1_24 H1C_24 109.5 . . ?
O1_24 C2_24 C1_24 119(2) . . ?
O1_24 C2_24 C3_24 121(2) . . ?
C3_24 C2_24 C1_24 120(2) . . ?
C2_24 C3_24 H3_24 116.9 . . ?
C4_24 C3_24 C2_24 126(2) . . ?
C4_24 C3_24 H3_24 116.9 . . ?
O2_24 C4_24 C3_24 125(2) . . ?
O2_24 C4_24 C5_24 111.2(19) . . ?
C3_24 C4_24 C5_24 123.3(19) . . ?
C4_24 C5_24 H5A_24 109.5 . . ?
C4_24 C5_24 H5B_24 109.5 . . ?
C4_24 C5_24 H5C_24 109.5 . . ?
H5A_24 C5_24 H5B_24 109.5 . . ?
H5A_24 C5_24 H5C_24 109.5 . . ?
H5B_24 C5_24 H5C_24 109.5 . . ?
C2_25 O1_25 Nd4 132.9(9) . . ?
C4_25 O2_25 Nd4 131.1(9) . . ?
H1A_25 C1_25 H1B_25 109.5 . . ?
H1A_25 C1_25 H1C_25 109.5 . . ?
H1B_25 C1_25 H1C_25 109.5 . . ?
C2_25 C1_25 H1A_25 109.5 . . ?
C2_25 C1_25 H1B_25 109.5 . . ?
C2_25 C1_25 H1C_25 109.5 . . ?
O1_25 C2_25 C1_25 116.5(14) . . ?
O1_25 C2_25 C3_25 125.6(14) . . ?
C3_25 C2_25 C1_25 117.9(16) . . ?
C2_25 C3_25 H3_25 117.5 . . ?
C2_25 C3_25 C4_25 124.9(16) . . ?
C4_25 C3_25 H3_25 117.5 . . ?
O2_25 C4_25 C3_25 126.0(16) . . ?
O2_25 C4_25 C5_25 115.7(13) . . ?
C3_25 C4_25 C5_25 118.2(16) . . ?
C4_25 C5_25 H5A_25 109.5 . . ?
C4_25 C5_25 H5B_25 109.5 . . ?
C4_25 C5_25 H5C_25 109.5 . . ?
H5A_25 C5_25 H5B_25 109.5 . . ?
H5A_25 C5_25 H5C_25 109.5 . . ?
H5B_25 C5_25 H5C_25 109.5 . . ?
C2_26 O1_26 Nd5 136.9(12) . . ?
Nd5 O2_26 Nd9 92.3(3) . . ?
C4_26 O2_26 Nd9 136.6(12) . . ?
C4_26 O2_26 Nd5 131.0(12) . . ?
H1A_26 C1_26 H1B_26 109.5 . . ?
H1A_26 C1_26 H1C_26 109.5 . . ?
H1B_26 C1_26 H1C_26 109.5 . . ?
C2_26 C1_26 H1A_26 109.5 . . ?
C2_26 C1_26 H1B_26 109.5 . . ?
C2_26 C1_26 H1C_26 109.5 . . ?
O1_26 C2_26 C1_26 114.9(17) . . ?
O1_26 C2_26 C3_26 123.2(18) . . ?
C3_26 C2_26 C1_26 121.8(16) . . ?
C2_26 C3_26 H3_26 115.6 . . ?
C2_26 C3_26 C4_26 128.8(17) . . ?
C4_26 C3_26 H3_26 115.6 . . ?
O2_26 C4_26 C3_26 121.6(15) . . ?
O2_26 C4_26 C5_26 118.7(16) . . ?
C3_26 C4_26 C5_26 119.5(15) . . ?
C4_26 C5_26 H5A_26 109.5 . . ?
C4_26 C5_26 H5B_26 109.5 . . ?
C4_26 C5_26 H5C_26 109.5 . . ?
H5A_26 C5_26 H5B_26 109.5 . . ?
H5A_26 C5_26 H5C_26 109.5 . . ?
H5B_26 C5_26 H5C_26 109.5 . . ?
C2_27 O1_27 Nd8 133.7(10) . . ?
C4_27 O2_27 Nd8 131.1(9) . . ?
H1A_27 C1_27 H1B_27 109.5 . . ?
H1A_27 C1_27 H1C_27 109.5 . . ?
H1B_27 C1_27 H1C_27 109.5 . . ?
C2_27 C1_27 H1A_27 109.5 . . ?
C2_27 C1_27 H1B_27 109.5 . . ?
C2_27 C1_27 H1C_27 109.5 . . ?
O1_27 C2_27 C1_27 117.1(14) . . ?
O1_27 C2_27 C3_27 125.6(15) . . ?
C3_27 C2_27 C1_27 117.3(15) . . ?
C2_27 C3_27 H3_27 118.2 . . ?
C2_27 C3_27 C4_27 123.6(14) . . ?
C4_27 C3_27 H3_27 118.2 . . ?
O2_27 C4_27 C3_27 125.8(14) . . ?
O2_27 C4_27 C5_27 114.7(14) . . ?
C3_27 C4_27 C5_27 119.5(14) . . ?
C4_27 C5_27 H5A_27 109.5 . . ?
C4_27 C5_27 H5B_27 109.5 . . ?
C4_27 C5_27 H5C_27 109.5 . . ?
H5A_27 C5_27 H5B_27 109.5 . . ?
H5A_27 C5_27 H5C_27 109.5 . . ?
H5B_27 C5_27 H5C_27 109.5 . . ?
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
Nd1 Nd3 3.9903(12) . ?
Nd1 Fe1 3.487(2) . ?
Nd1 Fe2 3.521(2) . ?
Nd1 O20 2.472(10) . ?
Nd1 O17 2.516(8) . ?
Nd1 O47 2.578(12) . ?
Nd1 O51 2.532(10) . ?
Nd1 O36 2.460(9) . ?
Nd1 O43 2.442(11) . ?
Nd1 O49 2.452(12) . ?
Nd1 O8 2.533(9) . ?
Nd1 O55 2.454(9) . ?
Nd6 Nd4 3.6195(12) . ?
Nd6 Fe1 3.521(2) . ?
Nd6 Fe2 3.482(2) . ?
Nd6 O24 2.419(10) . ?
Nd6 O14 2.453(9) . ?
Nd6 O34 2.593(11) . ?
Nd6 O50 2.615(10) . ?
Nd6 O12 2.485(10) . ?
Nd6 O27 2.652(13) . ?
Nd6 O53 2.547(12) . ?
Nd6 O1_20 2.472(10) . ?
Nd6 O2_20 2.410(12) . ?
Nd8 Nd3 3.7068(13) . ?
Nd8 O30 2.408(10) . ?
Nd8 O36 2.436(9) . ?
Nd8 O8 2.480(9) . ?
Nd8 O1_13 2.421(12) . ?
Nd8 O2_13 2.453(11) . ?
Nd8 O2_15 2.588(11) . ?
Nd8 O1_27 2.371(10) . ?
Nd8 O2_27 2.441(9) . ?
Nd2 Nd4 4.1036(12) . ?
Nd2 Fe1 3.495(2) . ?
Nd2 O35 2.542(12) . ?
Nd2 O6 2.516(10) . ?
Nd2 O50 2.467(9) . ?
Nd2 O12 2.360(9) . ?
Nd2 O1_16 2.370(12) . ?
Nd2 O2_16 2.398(11) . ?
Nd2 O1_23 2.493(11) . ?
Nd2 O2_23 2.407(11) . ?
Nd7 Fe2 3.535(2) . ?
Nd7 O37 2.516(11) . ?
Nd7 O14 2.347(9) . ?
Nd7 O34 2.512(9) . ?
Nd7 O4 2.496(9) . ?
Nd7 O1_14 2.376(11) . ?
Nd7 O2_14 2.438(10) . ?
Nd7 O1_19 2.393(13) . ?
Nd7 O2_19 2.415(12) . ?
Nd3 O30 2.488(9) . ?
Nd3 O20 2.456(9) . ?
Nd3 O36 2.478(11) . ?
Nd3 O52 2.453(12) . ?
Nd3 O1_15 2.379(12) . ?
Nd3 O2_15 2.551(10) . ?
Nd3 O1_24 2.375(13) . ?
Nd3 O2_24 2.421(12) . ?
Nd9 Nd5 3.6942(13) . ?
Nd9 O18 2.475(9) . ?
Nd9 O51 2.463(9) . ?
Nd9 O55 2.486(11) . ?
Nd9 O1_17 2.370(12) . ?
Nd9 O2_17 2.424(10) . ?
Nd9 O1_18 2.373(11) . ?
Nd9 O2_18 2.425(12) . ?
Nd9 O2_26 2.582(11) . ?
Nd4 Fe1 3.538(2) . ?
Nd4 O24 2.506(9) . ?
Nd4 O14 2.515(10) . ?
Nd4 O4 2.649(9) . ?
Nd4 O6 2.575(9) . ?
Nd4 O12 2.508(10) . ?
Nd4 O1_22 2.449(9) . ?
Nd4 O2_22 2.405(9) . ?
Nd4 O1_25 2.425(11) . ?
Nd4 O2_25 2.487(11) . ?
Nd5 O17 2.454(9) . ?
Nd5 O25 2.517(12) . ?
Nd5 H25A 2.4573 . ?
Nd5 O18 2.431(11) . ?
Nd5 O55 2.434(9) . ?
Nd5 O1_21 2.424(13) . ?
Nd5 O2_21 2.431(11) . ?
Nd5 O1_26 2.367(10) . ?
Nd5 O2_26 2.541(11) . ?
Fe1 O30 2.093(9) . ?
Fe1 O20 2.012(9) . ?
Fe1 O24 1.951(9) . ?
Fe1 O6 2.010(8) . ?
Fe1 O8 2.045(10) . ?
Fe1 O50 2.039(10) . ?
Fe2 O17 2.027(11) . ?
Fe2 O18 2.079(9) . ?
Fe2 O24 1.952(9) . ?
Fe2 O51 2.074(9) . ?
Fe2 O34 2.030(11) . ?
Fe2 O4 2.012(9) . ?
O35 H35A 1.0076 . ?
O35 H35B 1.0026 . ?
O25 H25A 0.8655 . ?
O25 H25B 0.9809 . ?
O37 H37 0.870(10) . ?
O37 C79 1.45(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O47 H47A 0.8843 . ?
O47 H47B 0.8842 . ?
O43 C33 1.24(3) . ?
O49 C54 1.26(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C33 1.47(3) . ?
C33 C63 1.45(4) . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 C54 1.51(3) . ?
C54 C63 1.40(3) . ?
C63 H63 0.9500 . ?
O52 H52 0.873(10) . ?
O52 C6 1.39(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O13 N2 1.555(11) . ?
O27 N2 1.577(11) . ?
O53 N2 1.558(11) . ?
O1_13 C2_13 1.36(2) . ?
O2_13 C4_13 1.25(2) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C1_13 C2_13 1.44(2) . ?
C2_13 C3_13 1.36(2) . ?
C3_13 H3_13 0.9500 . ?
C3_13 C4_13 1.39(3) . ?
C4_13 C5_13 1.55(3) . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
O1_14 C2_14 1.258(19) . ?
O2_14 C4_14 1.213(19) . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
C1_14 C2_14 1.52(3) . ?
C2_14 C3_14 1.37(2) . ?
C3_14 H3_14 0.9500 . ?
C3_14 C4_14 1.41(3) . ?
C4_14 C5_14 1.55(2) . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
O1_15 C2_15 1.27(2) . ?
O2_15 C4_15 1.354(18) . ?
C1_15 H1A_15 0.9800 . ?
C1_15 H1B_15 0.9800 . ?
C1_15 H1C_15 0.9800 . ?
C1_15 C2_15 1.51(2) . ?
C2_15 C3_15 1.39(3) . ?
C3_15 H3_15 0.9500 . ?
C3_15 C4_15 1.36(2) . ?
C4_15 C5_15 1.49(2) . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
O1_16 C2_16 1.25(2) . ?
O2_16 C4_16 1.24(2) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C1_16 C2_16 1.55(3) . ?
C2_16 C3_16 1.42(3) . ?
C3_16 H3_16 0.9500 . ?
C3_16 C4_16 1.34(3) . ?
C4_16 C5_16 1.54(3) . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
O1_17 C2_17 1.28(2) . ?
O2_17 C4_17 1.295(19) . ?
C1_17 H1A_17 0.9800 . ?
C1_17 H1B_17 0.9800 . ?
C1_17 H1C_17 0.9800 . ?
C1_17 C2_17 1.52(3) . ?
C2_17 C3_17 1.39(3) . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.34(3) . ?
C4_17 C5_17 1.50(3) . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
O1_18 C2_18 1.27(2) . ?
O2_18 C4_18 1.27(2) . ?
C1_18 H1A_18 0.9800 . ?
C1_18 H1B_18 0.9800 . ?
C1_18 H1C_18 0.9800 . ?
C1_18 C2_18 1.53(3) . ?
C2_18 C3_18 1.41(3) . ?
C3_18 H3_18 0.9500 . ?
C3_18 C4_18 1.38(3) . ?
C4_18 C5_18 1.53(3) . ?
C5_18 H5A_18 0.9800 . ?
C5_18 H5B_18 0.9800 . ?
C5_18 H5C_18 0.9800 . ?
O1_19 C2_19 1.26(3) . ?
O2_19 C4_19 1.30(3) . ?
C1_19 H1A_19 0.9800 . ?
C1_19 H1B_19 0.9800 . ?
C1_19 H1C_19 0.9800 . ?
C1_19 C2_19 1.59(3) . ?
C2_19 C3_19 1.37(3) . ?
C3_19 H3_19 0.9500 . ?
C3_19 C4_19 1.35(3) . ?
C4_19 C5_19 1.59(3) . ?
C5_19 H5A_19 0.9803 . ?
C5_19 H5B_19 0.9798 . ?
C5_19 H5C_19 0.9804 . ?
O1_20 C2_20 1.31(2) . ?
O2_20 C4_20 1.29(2) . ?
C1_20 H1A_20 0.9800 . ?
C1_20 H1B_20 0.9800 . ?
C1_20 H1C_20 0.9800 . ?
C1_20 C2_20 1.52(2) . ?
C2_20 C3_20 1.36(3) . ?
C3_20 H3_20 0.9500 . ?
C3_20 C4_20 1.38(3) . ?
C4_20 C5_20 1.50(3) . ?
C5_20 H5A_20 0.9800 . ?
C5_20 H5B_20 0.9800 . ?
C5_20 H5C_20 0.9800 . ?
O1_21 C2_21 1.32(2) . ?
O2_21 C4_21 1.28(2) . ?
C1_21 H1A_21 0.9800 . ?
C1_21 H1B_21 0.9800 . ?
C1_21 H1C_21 0.9800 . ?
C1_21 C2_21 1.46(3) . ?
C2_21 C3_21 1.37(3) . ?
C3_21 H3_21 0.9500 . ?
C3_21 C4_21 1.40(3) . ?
C4_21 C5_21 1.52(3) . ?
C5_21 H5A_21 0.9800 . ?
C5_21 H5B_21 0.9800 . ?
C5_21 H5C_21 0.9800 . ?
O1_22 C2_22 1.281(18) . ?
O2_22 C4_22 1.277(18) . ?
C1_22 H1A_22 0.9800 . ?
C1_22 H1B_22 0.9800 . ?
C1_22 H1C_22 0.9800 . ?
C1_22 C2_22 1.52(2) . ?
C2_22 C3_22 1.34(2) . ?
C3_22 H3_22 0.9500 . ?
C3_22 C4_22 1.38(2) . ?
C4_22 C5_22 1.54(2) . ?
C5_22 H5A_22 0.9800 . ?
C5_22 H5B_22 0.9800 . ?
C5_22 H5C_22 0.9800 . ?
O1_23 C2_23 1.18(2) . ?
O2_23 C4_23 1.295(19) . ?
C1_23 H1A_23 0.9800 . ?
C1_23 H1B_23 0.9800 . ?
C1_23 H1C_23 0.9800 . ?
C1_23 C2_23 1.51(2) . ?
C2_23 C3_23 1.44(3) . ?
C3_23 H3_23 0.9500 . ?
C3_23 C4_23 1.34(3) . ?
C4_23 C5_23 1.52(3) . ?
C5_23 H5A_23 0.9800 . ?
C5_23 H5B_23 0.9800 . ?
C5_23 H5C_23 0.9800 . ?
O1_24 C2_24 1.27(2) . ?
O2_24 C4_24 1.35(2) . ?
C1_24 H1A_24 0.9800 . ?
C1_24 H1B_24 0.9800 . ?
C1_24 H1C_24 0.9800 . ?
C1_24 C2_24 1.51(3) . ?
C2_24 C3_24 1.41(3) . ?
C3_24 H3_24 0.9500 . ?
C3_24 C4_24 1.37(3) . ?
C4_24 C5_24 1.48(3) . ?
C5_24 H5A_24 0.9800 . ?
C5_24 H5B_24 0.9800 . ?
C5_24 H5C_24 0.9800 . ?
O1_25 C2_25 1.27(2) . ?
O2_25 C4_25 1.264(19) . ?
C1_25 H1A_25 0.9800 . ?
C1_25 H1B_25 0.9800 . ?
C1_25 H1C_25 0.9800 . ?
C1_25 C2_25 1.50(2) . ?
C2_25 C3_25 1.39(2) . ?
C3_25 H3_25 0.9500 . ?
C3_25 C4_25 1.41(2) . ?
C4_25 C5_25 1.52(2) . ?
C5_25 H5A_25 0.9800 . ?
C5_25 H5B_25 0.9800 . ?
C5_25 H5C_25 0.9800 . ?
O1_26 C2_26 1.28(2) . ?
O2_26 C4_26 1.277(18) . ?
C1_26 H1A_26 0.9800 . ?
C1_26 H1B_26 0.9800 . ?
C1_26 H1C_26 0.9800 . ?
C1_26 C2_26 1.50(3) . ?
C2_26 C3_26 1.39(3) . ?
C3_26 H3_26 0.9500 . ?
C3_26 C4_26 1.42(2) . ?
C4_26 C5_26 1.52(2) . ?
C5_26 H5A_26 0.9800 . ?
C5_26 H5B_26 0.9800 . ?
C5_26 H5C_26 0.9800 . ?
O1_27 C2_27 1.252(19) . ?
O2_27 C4_27 1.257(17) . ?
C1_27 H1A_27 0.9800 . ?
C1_27 H1B_27 0.9800 . ?
C1_27 H1C_27 0.9800 . ?
C1_27 C2_27 1.54(2) . ?
C2_27 C3_27 1.38(2) . ?
C3_27 H3_27 0.9500 . ?
C3_27 C4_27 1.42(2) . ?
C4_27 C5_27 1.52(2) . ?
C5_27 H5A_27 0.9800 . ?
C5_27 H5B_27 0.9800 . ?
C5_27 H5C_27 0.9800 . ?
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
Nd1 O43 C33 C19 -162.0(15) . . . . ?
Nd1 O43 C33 C63 17(3) . . . . ?
Nd1 O49 C54 C47 171.0(14) . . . . ?
Nd1 O49 C54 C63 -9(3) . . . . ?
Nd6 O27 N2 O13 -158.7(10) . . . . ?
Nd6 O27 N2 O53 18.3(9) . . . . ?
Nd6 O53 N2 O13 158.2(8) . . . . ?
Nd6 O53 N2 O27 -19.1(9) . . . . ?
Nd6 O1_20 C2_20 C1_20 -169.7(11) . . . . ?
Nd6 O1_20 C2_20 C3_20 12(3) . . . . ?
Nd6 O2_20 C4_20 C3_20 -22(3) . . . . ?
Nd6 O2_20 C4_20 C5_20 154.1(13) . . . . ?
Nd8 O1_13 C2_13 C1_13 158.4(12) . . . . ?
Nd8 O1_13 C2_13 C3_13 -25(2) . . . . ?
Nd8 O2_13 C4_13 C3_13 38(3) . . . . ?
Nd8 O2_13 C4_13 C5_13 -148.9(13) . . . . ?
Nd8 O2_15 C4_15 C3_15 -148.9(13) . . . . ?
Nd8 O2_15 C4_15 C5_15 24(2) . . . . ?
Nd8 O1_27 C2_27 C1_27 153.1(12) . . . . ?
Nd8 O1_27 C2_27 C3_27 -24(3) . . . . ?
Nd8 O2_27 C4_27 C3_27 20(2) . . . . ?
Nd8 O2_27 C4_27 C5_27 -159.2(10) . . . . ?
Nd2 O1_16 C2_16 C1_16 -165.6(12) . . . . ?
Nd2 O1_16 C2_16 C3_16 19(3) . . . . ?
Nd2 O2_16 C4_16 C3_16 -16(3) . . . . ?
Nd2 O2_16 C4_16 C5_16 170.3(12) . . . . ?
Nd2 O1_23 C2_23 C1_23 -171.7(14) . . . . ?
Nd2 O1_23 C2_23 C3_23 13(3) . . . . ?
Nd2 O2_23 C4_23 C3_23 -36(3) . . . . ?
Nd2 O2_23 C4_23 C5_23 142.3(15) . . . . ?
Nd7 O1_14 C2_14 C1_14 174.3(15) . . . . ?
Nd7 O1_14 C2_14 C3_14 -10(4) . . . . ?
Nd7 O2_14 C4_14 C3_14 4(3) . . . . ?
Nd7 O2_14 C4_14 C5_14 -166.5(13) . . . . ?
Nd7 O1_19 C2_19 C1_19 -171.8(16) . . . . ?
Nd7 O1_19 C2_19 C3_19 11(5) . . . . ?
Nd7 O2_19 C4_19 C3_19 -19(5) . . . . ?
Nd7 O2_19 C4_19 C5_19 146.8(17) . . . . ?
Nd3 O1_15 C2_15 C1_15 166.1(12) . . . . ?
Nd3 O1_15 C2_15 C3_15 -15(3) . . . . ?
Nd3 O2_15 C4_15 C3_15 23(2) . . . . ?
Nd3 O2_15 C4_15 C5_15 -164.2(10) . . . . ?
Nd3 O1_24 C2_24 C1_24 162.6(15) . . . . ?
Nd3 O1_24 C2_24 C3_24 -20(3) . . . . ?
Nd3 O2_24 C4_24 C3_24 35(3) . . . . ?
Nd3 O2_24 C4_24 C5_24 -145.4(15) . . . . ?
Nd9 O1_17 C2_17 C1_17 158.2(15) . . . . ?
Nd9 O1_17 C2_17 C3_17 -16(3) . . . . ?
Nd9 O2_17 C4_17 C3_17 20(3) . . . . ?
Nd9 O2_17 C4_17 C5_17 -153.1(13) . . . . ?
Nd9 O1_18 C2_18 C1_18 153.2(13) . . . . ?
Nd9 O1_18 C2_18 C3_18 -30(3) . . . . ?
Nd9 O2_18 C4_18 C3_18 15(3) . . . . ?
Nd9 O2_18 C4_18 C5_18 -162.3(13) . . . . ?
Nd9 O2_26 C4_26 C3_26 -152.1(15) . . . . ?
Nd9 O2_26 C4_26 C5_26 33(3) . . . . ?
Nd4 O1_22 C2_22 C1_22 -172.0(13) . . . . ?
Nd4 O1_22 C2_22 C3_22 11(3) . . . . ?
Nd4 O2_22 C4_22 C3_22 -9(3) . . . . ?
Nd4 O2_22 C4_22 C5_22 172.2(11) . . . . ?
Nd4 O1_25 C2_25 C1_25 156.0(11) . . . . ?
Nd4 O1_25 C2_25 C3_25 -23(2) . . . . ?
Nd4 O2_25 C4_25 C3_25 18(2) . . . . ?
Nd4 O2_25 C4_25 C5_25 -166.1(9) . . . . ?
Nd5 O1_21 C2_21 C1_21 153.4(13) . . . . ?
Nd5 O1_21 C2_21 C3_21 -36(3) . . . . ?
Nd5 O2_21 C4_21 C3_21 35(3) . . . . ?
Nd5 O2_21 C4_21 C5_21 -145.5(13) . . . . ?
Nd5 O1_26 C2_26 C1_26 168.2(16) . . . . ?
Nd5 O1_26 C2_26 C3_26 -15(3) . . . . ?
Nd5 O2_26 C4_26 C3_26 24(3) . . . . ?
Nd5 O2_26 C4_26 C5_26 -150.2(15) . . . . ?
O43 C33 C63 C54 6(4) . . . . ?
O49 C54 C63 C33 -10(4) . . . . ?
C19 C33 C63 C54 -174(2) . . . . ?
C47 C54 C63 C33 170(2) . . . . ?
O1_13 C2_13 C3_13 C4_13 -8(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 169.0(19) . . . . ?
C2_13 C3_13 C4_13 O2_13 0(3) . . . . ?
C2_13 C3_13 C4_13 C5_13 -173.2(19) . . . . ?
O1_14 C2_14 C3_14 C4_14 -7(4) . . . . ?
C1_14 C2_14 C3_14 C4_14 168(2) . . . . ?
C2_14 C3_14 C4_14 O2_14 9(3) . . . . ?
C2_14 C3_14 C4_14 C5_14 -180(2) . . . . ?
O1_15 C2_15 C3_15 C4_15 -1(3) . . . . ?
C1_15 C2_15 C3_15 C4_15 177.9(16) . . . . ?
C2_15 C3_15 C4_15 O2_15 -5(3) . . . . ?
C2_15 C3_15 C4_15 C5_15 -177.5(16) . . . . ?
O1_16 C2_16 C3_16 C4_16 -2(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 -176.8(18) . . . . ?
C2_16 C3_16 C4_16 O2_16 0(3) . . . . ?
C2_16 C3_16 C4_16 C5_16 173.5(18) . . . . ?
O1_17 C2_17 C3_17 C4_17 -12(3) . . . . ?
C1_17 C2_17 C3_17 C4_17 174(2) . . . . ?
C2_17 C3_17 C4_17 O2_17 10(3) . . . . ?
C2_17 C3_17 C4_17 C5_17 -178(2) . . . . ?
O1_18 C2_18 C3_18 C4_18 0(3) . . . . ?
C1_18 C2_18 C3_18 C4_18 176.9(17) . . . . ?
C2_18 C3_18 C4_18 O2_18 7(3) . . . . ?
C2_18 C3_18 C4_18 C5_18 -175.8(18) . . . . ?
O1_19 C2_19 C3_19 C4_19 11(6) . . . . ?
C1_19 C2_19 C3_19 C4_19 -166(3) . . . . ?
C2_19 C3_19 C4_19 O2_19 -7(6) . . . . ?
C2_19 C3_19 C4_19 C5_19 -170(3) . . . . ?
O1_20 C2_20 C3_20 C4_20 7(4) . . . . ?
C1_20 C2_20 C3_20 C4_20 -171(2) . . . . ?
C2_20 C3_20 C4_20 O2_20 -2(4) . . . . ?
C2_20 C3_20 C4_20 C5_20 -179(2) . . . . ?
O1_21 C2_21 C3_21 C4_21 7(3) . . . . ?
C1_21 C2_21 C3_21 C4_21 177.1(19) . . . . ?
C2_21 C3_21 C4_21 O2_21 -7(4) . . . . ?
C2_21 C3_21 C4_21 C5_21 174(2) . . . . ?
O1_22 C2_22 C3_22 C4_22 2(3) . . . . ?
C1_22 C2_22 C3_22 C4_22 -174(2) . . . . ?
C2_22 C3_22 C4_22 O2_22 -3(3) . . . . ?
C2_22 C3_22 C4_22 C5_22 175.3(18) . . . . ?
O1_23 C2_23 C3_23 C4_23 10(4) . . . . ?
C1_23 C2_23 C3_23 C4_23 -166(2) . . . . ?
C2_23 C3_23 C4_23 O2_23 2(4) . . . . ?
C2_23 C3_23 C4_23 C5_23 -176(2) . . . . ?
O1_24 C2_24 C3_24 C4_24 -6(3) . . . . ?
C1_24 C2_24 C3_24 C4_24 172(2) . . . . ?
C2_24 C3_24 C4_24 O2_24 -4(3) . . . . ?
C2_24 C3_24 C4_24 C5_24 176(2) . . . . ?
O1_25 C2_25 C3_25 C4_25 -4(3) . . . . ?
C1_25 C2_25 C3_25 C4_25 176.7(15) . . . . ?
C2_25 C3_25 C4_25 O2_25 6(3) . . . . ?
C2_25 C3_25 C4_25 C5_25 -169.7(14) . . . . ?
O1_26 C2_26 C3_26 C4_26 -8(4) . . . . ?
C1_26 C2_26 C3_26 C4_26 169(2) . . . . ?
C2_26 C3_26 C4_26 O2_26 1(4) . . . . ?
C2_26 C3_26 C4_26 C5_26 176(2) . . . . ?
O1_27 C2_27 C3_27 C4_27 -4(3) . . . . ?
C1_27 C2_27 C3_27 C4_27 179.0(15) . . . . ?
C2_27 C3_27 C4_27 O2_27 5(3) . . . . ?
C2_27 C3_27 C4_27 C5_27 -176.1(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 15.8 0.0 ?
2 0.249 0.610 0.304 264.9 62.9 ?
3 -0.249 0.390 0.696 264.9 50.6 ?
4 0.231 0.903 0.979 73.2 3.7 ?
5 0.347 0.089 0.408 7.3 0.6 ?
6 0.769 0.097 0.021 73.2 3.9 ?
7 0.653 0.911 0.592 7.3 0.0 ?
