#------------------------------------------------------------------------------
#$Date: 2022-11-15 01:49:33 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245816.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_7245816
loop_
_publ_author_name
'Hunter, L. R.'
'Sellars, J. D.'
'Probert, M. R.'
_publ_section_title
;
 A reversible pressure-induced bond rearrangement of flexible lanthanide
 2,5-bis(allyloxy)terephthalate coordination polymer networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00499B
_journal_year                    2022
_chemical_formula_moiety         'C24 H34 N3 Nd O11'
_chemical_formula_sum            'C24 H34 N3 Nd O11'
_chemical_formula_weight         684.78
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-17 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.803(3)
_cell_angle_beta                 95.425(3)
_cell_angle_gamma                96.535(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9056(10)
_cell_length_b                   11.1381(11)
_cell_length_c                   13.9162(14)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      73.58
_cell_measurement_theta_min      3.41
_cell_volume                     1420.6(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54599
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.111
_diffrn_reflns_theta_max         67.111
_diffrn_reflns_theta_min         3.410
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.479
_exptl_absorpt_correction_T_max  0.2117
_exptl_absorpt_correction_T_min  0.1229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0979 after correction.
The Ratio of minimum to maximum transmission is 0.5805.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0377
_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)+(0.0638P)²+2.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4824
_reflns_number_total             4998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00499b2.cif
_cod_data_source_block           lrh_022_r36
_cod_database_code               7245816
_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   0.869
_shelx_estimated_absorpt_t_min   0.390
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C16 \\sim C19-C18
 with sigma of 0.02
 N2-C26 \\sim N2-C16
 with sigma of 0.02
 C26-C17 \\sim C17A-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C17 \\sim C17A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C16(0.6061) H16A(0.6061) H16B(0.6061) C17(0.3939) H17A(0.3939)
 H17B(0.3939) H17C(0.3939) C26(0.3939) H26A(0.3939) H26B(0.3939) C17A(0.6061)
 H17D(0.6061) H17E(0.6061) H17F(0.6061)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C5(H5A,H5B), C21(H21A,H21B), C18(H18A,H18B), C23(H23A,H23B),
 C16(H16A,H16B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C15(H15), C13(H13), C6(H6), C20(H20)
6.c X=CH2 refined with riding coordinates:
 C14(H14A,H14B), C7(H7A,H7B)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C17(H17A,H17B,
 H17C), C17A(H17D,H17E,H17F)
;
_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 0.48173(2) 0.56700(2) 0.65291(2) 0.03171(11) Uani 1 1 d . . . . .
O9 O 0.5795(4) 0.2849(3) 0.4312(3) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.3542(3) 0.4373(3) 0.4792(3) 0.0371(7) Uani 1 1 d . . . . .
O11 O 0.6794(4) 0.1782(3) 0.6637(3) 0.0508(9) Uani 1 1 d . . . . .
O2 O 0.5418(4) 0.3514(3) 0.5957(3) 0.0447(8) Uani 1 1 d . . . . .
O8 O 0.2589(4) 0.4242(4) 0.3260(3) 0.0521(9) Uani 1 1 d . . . . .
O6 O 0.2743(4) 0.6393(4) 0.7125(3) 0.0551(9) Uani 1 1 d . . . . .
O10 O -0.1191(4) 0.7035(4) 0.4791(3) 0.0592(10) Uani 1 1 d . . . . .
O3 O 0.3945(5) 0.4435(4) 0.7598(3) 0.0626(11) Uani 1 1 d . . . . .
O5 O 0.6073(6) 0.8004(4) 0.7522(4) 0.0756(13) Uani 1 1 d . . . . .
N3 N 0.1018(5) 0.7492(5) 0.7646(4) 0.0541(11) Uani 1 1 d . . . . .
C2 C 0.1183(5) 0.4684(5) 0.4596(4) 0.0394(10) Uani 1 1 d . . . . .
O4 O 0.5765(5) 0.6798(6) 0.8421(3) 0.0739(13) Uani 1 1 d . . . . .
C9 C 0.5307(5) 0.1277(5) 0.5074(4) 0.0372(9) Uani 1 1 d . . . . .
C11 C 0.5892(5) 0.0879(5) 0.5839(4) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.2515(5) 0.4400(5) 0.4173(4) 0.0384(10) Uani 1 1 d . . . . .
N2 N 0.4076(6) 0.3173(6) 0.8570(5) 0.0708(16) Uani 1 1 d D . . . .
C10 C 0.4435(5) 0.0401(5) 0.4240(4) 0.0393(10) Uani 1 1 d . . . . .
H10 H 0.405309 0.067526 0.371146 0.047 Uiso 1 1 calc R U . . .
N1 N 0.6303(6) 0.7860(6) 0.8372(4) 0.0684(14) Uani 1 1 d . . . . .
C4 C -0.0589(5) 0.6010(5) 0.4847(4) 0.0441(11) Uani 1 1 d . . . . .
C8 C 0.5541(5) 0.2666(5) 0.5123(4) 0.0373(10) Uani 1 1 d . . . . .
C3 C 0.0593(5) 0.5676(5) 0.4436(4) 0.0448(11) Uani 1 1 d . . . . .
H3 H 0.099913 0.613252 0.404360 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7668(6) 0.1322(5) 0.7254(4) 0.0483(12) Uani 1 1 d . . . . .
H12A H 0.818368 0.068994 0.681335 0.058 Uiso 1 1 calc R U . . .
H12B H 0.712056 0.088967 0.763691 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4520(6) 0.3708(6) 0.7925(5) 0.0522(13) Uani 1 1 d . . . . .
H15 H 0.536793 0.351157 0.769297 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8638(6) 0.2454(6) 0.7989(4) 0.0545(13) Uani 1 1 d . . . . .
H13 H 0.931069 0.228036 0.843763 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8654(7) 0.3655(6) 0.8077(5) 0.0553(13) Uani 1 1 d . . . . .
H14A H 0.800180 0.387803 0.764597 0.066 Uiso 1 1 calc R U . . .
H14B H 0.931620 0.430978 0.857202 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0900(7) 0.7530(7) 0.4003(5) 0.0598(15) Uani 1 1 d . . . . .
H5A H -0.102680 0.681981 0.332582 0.072 Uiso 1 1 calc R U . . .
H5B H 0.005842 0.797907 0.414995 0.072 Uiso 1 1 calc R U . . .
O7 O 0.7015(8) 0.8690(8) 0.9118(5) 0.122(3) Uani 1 1 d . . . . .
C21 C 0.0094(7) 0.8395(7) 0.7547(6) 0.0674(16) Uani 1 1 d . . . . .
H21A H 0.031167 0.868374 0.697209 0.081 Uiso 1 1 calc R U . . .
H21B H -0.086160 0.793270 0.736333 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4900(9) 0.2383(8) 0.8964(6) 0.080(2) Uani 1 1 d . . . . .
H18A H 0.492040 0.266291 0.972168 0.096 Uiso 1 1 calc R U . . .
H18B H 0.585419 0.253869 0.882678 0.096 Uiso 1 1 calc R U . . .
C6 C -0.1878(8) 0.8451(7) 0.3996(5) 0.0649(16) Uani 1 1 d . . . . .
H6 H -0.282250 0.816321 0.398432 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1991(6) 0.7208(6) 0.7094(4) 0.0530(13) Uani 1 1 d . . . . .
H20 H 0.214670 0.765123 0.662969 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0703(10) 0.6774(9) 0.8314(7) 0.090(2) Uani 1 1 d . . . . .
H23A H 0.077449 0.585318 0.796173 0.108 Uiso 1 1 calc R U . . .
H23B H -0.024986 0.682945 0.846426 0.108 Uiso 1 1 calc R U . . .
C22 C 0.0174(9) 0.9531(8) 0.8476(7) 0.094(3) Uani 1 1 d . . . . .
H22A H -0.045407 1.009605 0.834647 0.141 Uiso 1 1 calc R U . . .
H22B H 0.111461 0.999958 0.866334 0.141 Uiso 1 1 calc R U . . .
H22C H -0.008560 0.925933 0.904218 0.141 Uiso 1 1 calc R U . . .
C7 C -0.1541(10) 0.9608(8) 0.4005(8) 0.090(3) Uani 1 1 d . . . . .
H7A H -0.060692 0.992988 0.401662 0.108 Uiso 1 1 calc R U . . .
H7B H -0.222613 1.013748 0.399915 0.108 Uiso 1 1 calc R U . . .
C19 C 0.4385(11) 0.0994(10) 0.8509(9) 0.101(3) Uani 1 1 d . . . . .
H19A H 0.446089 0.068707 0.777036 0.152 Uiso 1 1 calc R U . . .
H19B H 0.342052 0.083558 0.860130 0.152 Uiso 1 1 calc R U . . .
H19C H 0.492837 0.053183 0.884922 0.152 Uiso 1 1 calc R U . . .
C24 C 0.1675(16) 0.7310(17) 0.9296(8) 0.167(6) Uani 1 1 d . . . . .
H24A H 0.256217 0.701964 0.917695 0.250 Uiso 1 1 calc R U . . .
H24B H 0.130300 0.700582 0.981587 0.250 Uiso 1 1 calc R U . . .
H24C H 0.179854 0.825549 0.954271 0.250 Uiso 1 1 calc R U . . .
C16 C 0.2611(10) 0.3209(9) 0.8790(8) 0.053(2) Uani 0.6061 1 d D U P A 1
H16A H 0.204170 0.333668 0.821839 0.063 Uiso 0.6061 1 calc R U P A 1
H16B H 0.222316 0.238036 0.884651 0.063 Uiso 0.6061 1 calc R U P A 1
C17 C 0.207(2) 0.340(2) 0.940(2) 0.096(8) Uani 0.3939 1 d D U P A 2
H17A H 0.148366 0.337820 0.878790 0.145 Uiso 0.3939 1 calc R U P A 2
H17B H 0.167658 0.385719 1.002118 0.145 Uiso 0.3939 1 calc R U P A 2
H17C H 0.211687 0.251070 0.937187 0.145 Uiso 0.3939 1 calc R U P A 2
C26 C 0.3438(18) 0.4056(17) 0.9448(12) 0.067(4) Uani 0.3939 1 d D U P A 2
H26A H 0.399359 0.421267 1.012117 0.080 Uiso 0.3939 1 calc R U P A 2
H26B H 0.338989 0.489703 0.936176 0.080 Uiso 0.3939 1 calc R U P A 2
C17A C 0.260(2) 0.427(2) 0.9752(11) 0.114(7) Uani 0.6061 1 d D U P A 1
H17D H 0.332396 0.425322 1.027520 0.171 Uiso 0.6061 1 calc R U P A 1
H17E H 0.170411 0.416934 0.999023 0.171 Uiso 0.6061 1 calc R U P A 1
H17F H 0.275108 0.509076 0.963904 0.171 Uiso 0.6061 1 calc R U P A 1
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'
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
O9 Nd1 O1 72.08(11) 2_666 . ?
O9 Nd1 O1 72.50(11) 2_666 2_666 ?
O9 Nd1 O2 135.07(11) 2_666 . ?
O9 Nd1 O8 109.31(13) 2_666 2_666 ?
O9 Nd1 O3 142.81(13) 2_666 . ?
O9 Nd1 O5 68.14(14) 2_666 . ?
O9 Nd1 O4 112.91(16) 2_666 . ?
O1 Nd1 O1 72.29(12) . 2_666 ?
O1 Nd1 O8 116.44(11) . 2_666 ?
O1 Nd1 O3 101.87(14) . . ?
O1 Nd1 O5 85.45(15) 2_666 . ?
O1 Nd1 O5 138.69(13) . . ?
O1 Nd1 O4 169.46(14) . . ?
O2 Nd1 O1 73.99(11) . 2_666 ?
O2 Nd1 O1 69.79(11) . . ?
O2 Nd1 O8 69.14(13) . 2_666 ?
O2 Nd1 O3 69.12(13) . . ?
O2 Nd1 O5 137.04(15) . . ?
O2 Nd1 O4 108.82(16) . . ?
O8 Nd1 O1 51.03(11) 2_666 2_666 ?
O8 Nd1 O5 68.60(16) 2_666 . ?
O6 Nd1 O9 72.85(12) . 2_666 ?
O6 Nd1 O1 144.73(12) . 2_666 ?
O6 Nd1 O1 90.95(13) . . ?
O6 Nd1 O2 129.86(14) . . ?
O6 Nd1 O8 152.15(14) . 2_666 ?
O6 Nd1 O3 70.57(13) . . ?
O6 Nd1 O5 87.78(17) . . ?
O6 Nd1 O4 82.06(16) . . ?
O3 Nd1 O1 142.15(12) . 2_666 ?
O3 Nd1 O8 106.10(14) . 2_666 ?
O3 Nd1 O5 116.40(16) . . ?
O3 Nd1 O4 68.39(17) . . ?
O4 Nd1 O1 117.77(14) . 2_666 ?
O4 Nd1 O8 71.46(15) . 2_666 ?
O4 Nd1 O5 49.34(17) . . ?
C8 O9 Nd1 134.9(3) . 2_666 ?
Nd1 O1 Nd1 107.71(12) . 2_666 ?
C1 O1 Nd1 139.9(3) . . ?
C1 O1 Nd1 92.1(3) . 2_666 ?
C11 O11 C12 117.6(4) . . ?
C8 O2 Nd1 137.6(3) . . ?
C1 O8 Nd1 94.0(3) . 2_666 ?
C20 O6 Nd1 140.3(4) . . ?
C4 O10 C5 118.3(4) . . ?
C15 O3 Nd1 128.2(4) . . ?
N1 O5 Nd1 95.7(4) . . ?
C20 N3 C21 123.5(5) . . ?
C20 N3 C23 118.8(5) . . ?
C23 N3 C21 117.2(5) . . ?
C4 C2 C1 121.2(4) 2_566 . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C4 120.7(5) . 2_566 ?
N1 O4 Nd1 98.1(4) . . ?
C11 C9 C8 122.9(5) . . ?
C10 C9 C11 120.0(4) . . ?
C10 C9 C8 117.0(4) . . ?
O11 C11 C9 117.7(4) . . ?
O11 C11 C10 123.1(4) . 2_656 ?
C9 C11 C10 119.2(5) . 2_656 ?
O1 C1 Nd1 61.8(2) . 2_666 ?
O1 C1 C2 118.3(4) . . ?
O8 C1 Nd1 61.0(3) . 2_666 ?
O8 C1 O1 122.2(4) . . ?
O8 C1 C2 119.5(4) . . ?
C2 C1 Nd1 170.3(3) . 2_666 ?
C15 N2 C18 121.3(6) . . ?
C15 N2 C16 119.4(6) . . ?
C15 N2 C26 114.9(8) . . ?
C18 N2 C16 118.7(6) . . ?
C18 N2 C26 109.4(8) . . ?
C9 C10 C11 120.8(4) . 2_656 ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 2_656 . ?
O5 N1 Nd1 59.7(3) . . ?
O5 N1 O4 116.4(5) . . ?
O4 N1 Nd1 57.1(3) . . ?
O7 N1 Nd1 173.8(6) . . ?
O7 N1 O5 122.2(7) . . ?
O7 N1 O4 121.3(7) . . ?
O10 C4 C2 116.5(4) . 2_566 ?
O10 C4 C3 124.3(5) . . ?
C3 C4 C2 119.1(5) . 2_566 ?
O9 C8 C9 116.8(4) . . ?
O2 C8 O9 126.4(4) . . ?
O2 C8 C9 116.8(4) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O11 C12 H12A 110.1 . . ?
O11 C12 H12B 110.1 . . ?
O11 C12 C13 107.8(4) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
O3 C15 N2 126.1(6) . . ?
O3 C15 H15 117.0 . . ?
N2 C15 H15 117.0 . . ?
C12 C13 H13 116.8 . . ?
C14 C13 C12 126.3(5) . . ?
C14 C13 H13 116.8 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
O10 C5 H5A 110.4 . . ?
O10 C5 H5B 110.4 . . ?
O10 C5 C6 106.7(5) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
N3 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 N3 114.1(6) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.7(8) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C5 C6 H6 117.5 . . ?
C7 C6 C5 125.0(7) . . ?
C7 C6 H6 117.5 . . ?
O6 C20 N3 124.7(5) . . ?
O6 C20 H20 117.6 . . ?
N3 C20 H20 117.6 . . ?
N3 C23 H23A 109.6 . . ?
N3 C23 H23B 109.6 . . ?
N3 C23 C24 110.1(9) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C17A C16 N2 109.0(11) . . ?
C17A C16 H16A 109.9 . . ?
C17A C16 H16B 109.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C17 H17A 109.5 . . ?
C26 C17 H17B 109.5 . . ?
C26 C17 H17C 109.5 . . ?
N2 C26 H26A 110.4 . . ?
N2 C26 H26B 110.4 . . ?
C17 C26 N2 106.7(14) . . ?
C17 C26 H26A 110.4 . . ?
C17 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 O9 2.422(3) 2_666 ?
Nd1 O1 2.559(3) 2_666 ?
Nd1 O1 2.483(3) . ?
Nd1 O2 2.423(3) . ?
Nd1 O8 2.545(4) 2_666 ?
Nd1 O6 2.410(4) . ?
Nd1 O3 2.492(4) . ?
Nd1 O5 2.592(5) . ?
Nd1 O4 2.533(5) . ?
O9 C8 1.255(6) . ?
O1 C1 1.279(6) . ?
O11 C11 1.376(6) . ?
O11 C12 1.417(6) . ?
O2 C8 1.251(6) . ?
O8 C1 1.233(6) . ?
O6 C20 1.246(7) . ?
O10 C4 1.367(7) . ?
O10 C5 1.421(7) . ?
O3 C15 1.222(7) . ?
O5 N1 1.249(8) . ?
N3 C21 1.466(8) . ?
N3 C20 1.291(7) . ?
N3 C23 1.450(9) . ?
C2 C1 1.517(7) . ?
C2 C4 1.390(7) 2_566 ?
C2 C3 1.379(7) . ?
O4 N1 1.268(8) . ?
C9 C11 1.388(7) . ?
C9 C10 1.377(7) . ?
C9 C8 1.515(6) . ?
C11 C10 1.391(7) 2_656 ?
N2 C15 1.315(7) . ?
N2 C18 1.465(8) . ?
N2 C16 1.514(11) . ?
N2 C26 1.529(15) . ?
C10 H10 0.9500 . ?
N1 O7 1.222(8) . ?
C4 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.492(8) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.299(9) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.458(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.466(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.290(10) . ?
C20 H20 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.490(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17A 1.456(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C26 1.453(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 O9 C8 O2 -35.3(8) 2_666 . . . ?
Nd1 O9 C8 C9 142.3(4) 2_666 . . . ?
Nd1 O1 C1 Nd1 121.1(4) . . . 2_666 ?
Nd1 O1 C1 O8 8.9(5) 2_666 . . . ?
Nd1 O1 C1 O8 129.9(5) . . . . ?
Nd1 O1 C1 C2 -47.9(7) . . . . ?
Nd1 O1 C1 C2 -169.0(4) 2_666 . . . ?
Nd1 O2 C8 O9 24.8(8) . . . . ?
Nd1 O2 C8 C9 -152.7(4) . . . . ?
Nd1 O8 C1 O1 -8.9(5) 2_666 . . . ?
Nd1 O8 C1 C2 168.9(4) 2_666 . . . ?
Nd1 O6 C20 N3 -168.6(5) . . . . ?
Nd1 O3 C15 N2 173.0(5) . . . . ?
Nd1 O5 N1 O4 -6.4(6) . . . . ?
Nd1 O5 N1 O7 173.0(7) . . . . ?
Nd1 O4 N1 O5 6.6(7) . . . . ?
Nd1 O4 N1 O7 -172.9(7) . . . . ?
O11 C12 C13 C14 2.2(9) . . . . ?
O10 C4 C3 C2 175.2(5) . . . . ?
O10 C5 C6 C7 130.8(8) . . . . ?
C2 C4 C3 C2 -1.1(9) 2_566 . . . ?
C11 O11 C12 C13 174.3(5) . . . . ?
C11 C9 C10 C11 1.3(8) . . . 2_656 ?
C11 C9 C8 O9 135.2(5) . . . . ?
C11 C9 C8 O2 -47.1(7) . . . . ?
C1 C2 C3 C4 -177.1(5) . . . . ?
C10 C9 C11 O11 177.7(4) . . . . ?
C10 C9 C11 C10 -1.3(8) . . . 2_656 ?
C10 C9 C8 O9 -46.9(6) . . . . ?
C10 C9 C8 O2 130.8(5) . . . . ?
C4 O10 C5 C6 169.4(5) . . . . ?
C4 C2 C1 O1 -52.0(7) 2_566 . . . ?
C4 C2 C1 O8 130.1(5) 2_566 . . . ?
C4 C2 C3 C4 1.2(9) 2_566 . . . ?
C8 C9 C11 O11 -4.4(7) . . . . ?
C8 C9 C11 C10 176.5(4) . . . 2_656 ?
C8 C9 C10 C11 -176.6(4) . . . 2_656 ?
C3 C2 C1 O1 126.3(5) . . . . ?
C3 C2 C1 O8 -51.6(7) . . . . ?
C12 O11 C11 C9 -163.0(5) . . . . ?
C12 O11 C11 C10 16.0(7) . . . 2_656 ?
C15 N2 C18 C19 -106.2(9) . . . . ?
C15 N2 C16 C17A -98.2(12) . . . . ?
C15 N2 C26 C17 124.6(16) . . . . ?
C5 O10 C4 C2 -161.7(5) . . . 2_566 ?
C5 O10 C4 C3 21.9(8) . . . . ?
C21 N3 C20 O6 -176.0(6) . . . . ?
C21 N3 C23 C24 -105.3(8) . . . . ?
C18 N2 C15 O3 -175.9(7) . . . . ?
C18 N2 C16 C17A 90.4(12) . . . . ?
C18 N2 C26 C17 -95.0(17) . . . . ?
C20 N3 C21 C22 -118.0(8) . . . . ?
C20 N3 C23 C24 81.9(9) . . . . ?
C23 N3 C21 C22 69.6(9) . . . . ?
C23 N3 C20 O6 -3.8(11) . . . . ?
C16 N2 C15 O3 13.0(12) . . . . ?
C16 N2 C18 C19 64.9(9) . . . . ?
C26 N2 C15 O3 -40.5(12) . . . . ?
C26 N2 C18 C19 116.3(10) . . . . ?
