#------------------------------------------------------------------------------
#$Date: 2021-07-07 12:00:06 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564003.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_1564003
loop_
_publ_author_name
'Dong, Ying-Ling'
'Sun, Hong-Zhi'
'Teng, Bao-Shan'
'Ma, Yuan-Jun'
'Wang, Xing'
'Wu, Ben-Lai'
_publ_section_title
;
 Homochiral lanthanide metal--organic frameworks based on amino
 acid-functionalized terpyridyl ligand: synthesis, structure
 determination, and optical properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119931
_journal_paper_doi               10.1016/j.ica.2020.119931
_journal_volume                  513
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C25 H26 N6 Nd O10), N O3, Cl, 7(H2 O)'
_chemical_formula_sum            'C50 H66 Cl N13 Nd2 O30'
_chemical_formula_weight         1653.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.8010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.38780(10)
_cell_length_b                   32.3378(3)
_cell_length_c                   10.39730(10)
_cell_measurement_reflns_used    16865
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9370
_cell_measurement_theta_min      4.5280
_cell_volume                     3100.50(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26911
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.306
_diffrn_reflns_theta_min         4.329
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.917
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 4761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         11703
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0457
_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)+(0.0837P)²+3.2478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                11095
_reflns_number_total             11703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-513-119931.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564003
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.21272(5) 0.35115(3) 0.57517(5) 0.02031(13) Uani 1 1 d . . . . .
Nd2 Nd 0.24948(5) 0.64811(3) -0.09535(5) 0.02114(14) Uani 1 1 d . . . . .
Cl1 Cl 0.8496(3) 0.46479(9) 0.6767(3) 0.0392(6) Uani 1 1 d . . . . .
O1 O -0.0880(18) 0.5165(4) 0.1787(13) 0.101(5) Uani 1 1 d D U . . .
O2 O -0.007(2) 0.5756(5) 0.1355(18) 0.142(7) Uani 1 1 d D U . . .
O3 O -0.091(3) 0.5343(7) -0.0155(14) 0.164(9) Uani 1 1 d D U . . .
O4 O 0.0605(10) 0.3306(3) 0.9285(8) 0.048(2) Uani 1 1 d . . . . .
O5 O 0.2241(9) 0.3215(2) 0.8089(8) 0.0357(17) Uani 1 1 d . . . . .
O6 O 0.0359(7) 0.3579(3) 0.7330(7) 0.0355(17) Uani 1 1 d . . . . .
O7 O 0.3447(9) 0.3201(2) 0.3961(8) 0.0362(17) Uani 1 1 d . . . . .
O8 O 0.1501(8) 0.3541(3) 0.3232(8) 0.0388(17) Uani 1 1 d . . . . .
O9 O 0.3055(10) 0.3422(3) 0.1937(8) 0.053(3) Uani 1 1 d . . . . .
O10 O 0.1862(8) 0.6360(2) -0.3505(8) 0.0350(17) Uani 1 1 d . . . . .
O11 O 0.3751(8) 0.6730(2) -0.2812(8) 0.0321(16) Uani 1 1 d . . . . .
O12 O 0.3340(10) 0.6514(3) -0.4818(9) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.0792(8) 0.6634(2) 0.0617(7) 0.0314(16) Uani 1 1 d . . . . .
O14 O 0.2993(7) 0.6761(2) 0.1556(8) 0.0300(15) Uani 1 1 d . . . . .
O15 O 0.1218(8) 0.6894(3) 0.2600(7) 0.0346(16) Uani 1 1 d . . . . .
O16 O 0.2936(8) 0.4053(2) 0.7385(7) 0.031 Uani 1 1 d D . . . .
H16A H 0.350(15) 0.427(4) 0.695(14) 0.046 Uiso 1 1 d . U . . .
O17 O 0.0327(8) 0.4087(2) 0.5064(8) 0.0281(15) Uani 1 1 d D . . . .
O18 O 0.3626(7) 0.4016(2) 0.4877(7) 0.0286(15) Uani 1 1 d . . . . .
O19 O 0.4664(8) 0.4524(2) 0.6205(7) 0.0303(15) Uani 1 1 d . . . . .
O20 O 0.3115(9) 0.5954(2) 0.0820(8) 0.0349(16) Uani 1 1 d . . . . .
H20A H 0.285084 0.571046 0.052111 0.052 Uiso 1 1 d R U . . .
H20B H 0.267269 0.601026 0.145611 0.052 Uiso 1 1 d R U . . .
O21 O 0.0523(9) 0.5969(3) -0.1373(10) 0.044(2) Uani 1 1 d . . . . .
H21B H 0.046858 0.582510 -0.065723 0.066 Uiso 1 1 d R U . . .
H21A H 0.065715 0.579134 -0.199027 0.066 Uiso 1 1 d R U . . .
O22 O 0.3959(8) 0.5925(2) -0.1573(8) 0.0319(16) Uani 1 1 d . . . . .
O23 O 0.3536(10) 0.5309(3) -0.2562(12) 0.059(3) Uani 1 1 d . . . . .
O24 O 0.2713(13) 0.5123(3) 0.0487(12) 0.068 Uani 1 1 d D . . . .
O25 O 0.1837(16) 0.4255(5) 0.1375(13) 0.094 Uani 1 1 d D . . . .
O26 O 1.0628(12) 0.5399(3) 0.6885(12) 0.064 Uani 1 1 d D . . . .
O27 O 0.2089(10) 0.5937(2) 0.3216(8) 0.043 Uani 1 1 d D . . . .
H30A H 0.311(15) 0.5503(10) 0.446(13) 0.064 Uiso 1 1 d D U . . .
H27A H 0.246(11) 0.6132(17) 0.373(7) 0.064 Uiso 1 1 d D U . . .
O28 O 0.0988(11) 0.4718(3) 0.3406(12) 0.060(3) Uani 1 1 d . . . . .
H28E H 0.174(17) 0.486(2) 0.385(7) 0.090 Uiso 1 1 d D U . . .
H28D H 0.124(8) 0.4561(19) 0.291(4) 0.090 Uiso 1 1 d D U . . .
O29 O 0.1352(9) 0.4489(3) 0.8860(9) 0.045(2) Uani 1 1 d D . . . .
H29D H 0.047(4) 0.444(4) 0.850(11) 0.068 Uiso 1 1 d D U . . .
O30 O 0.3269(10) 0.5245(3) 0.4619(9) 0.0423(19) Uani 1 1 d D . . . .
N1 N -0.0530(9) 0.5426(2) 0.1058(7) 0.0250(16) Uani 1 1 d D U . . .
N2 N 0.1060(10) 0.3360(3) 0.8250(9) 0.0313(19) Uani 1 1 d . . . . .
N3 N 0.2695(11) 0.3391(3) 0.3030(9) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.2991(11) 0.6535(3) -0.3734(9) 0.035(2) Uani 1 1 d . . . . .
N5 N 0.1662(9) 0.6765(3) 0.1613(9) 0.0279(18) Uani 1 1 d . . . . .
N6 N 0.5940(9) 0.4870(2) 0.4415(8) 0.0273(17) Uani 1 1 d . . . . .
H6A H 0.525342 0.505795 0.453030 0.033 Uiso 1 1 calc R U . . .
H6B H 0.654209 0.483538 0.520214 0.033 Uiso 1 1 calc R U . . .
N7 N 0.5371(9) 0.8209(2) 0.3334(8) 0.0240(17) Uani 1 1 d . . . . .
N8 N 0.7645(8) 0.7696(3) 0.4168(7) 0.0188(15) Uani 1 1 d . . . . .
N9 N 1.0204(9) 0.8065(3) 0.5124(9) 0.0255(17) Uani 1 1 d . . . . .
N10 N 0.6234(10) 0.5048(3) -0.1590(9) 0.0289(18) Uani 1 1 d . . . . .
H10A H 0.712770 0.498508 -0.175322 0.035 Uiso 1 1 calc R U . . .
H10B H 0.556215 0.490861 -0.217584 0.035 Uiso 1 1 calc R U . . .
N11 N 0.9799(9) 0.1934(3) 0.1981(8) 0.0255(17) Uani 1 1 d . . . . .
N12 N 0.7274(8) 0.2288(3) 0.0811(7) 0.0205(16) Uani 1 1 d . . . . .
N13 N 0.4967(9) 0.1774(2) 0.0087(8) 0.0224(16) Uani 1 1 d . . . . .
C1 C 0.4436(11) 0.4331(3) 0.5140(11) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.5203(10) 0.4466(3) 0.4021(11) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.445893 0.450852 0.320801 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6269(11) 0.4136(3) 0.3763(12) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.674029 0.422469 0.304492 0.047 Uiso 1 1 calc R U . . .
H3B H 0.574860 0.387593 0.352434 0.047 Uiso 1 1 calc R U . . .
H3C H 0.700523 0.409343 0.455508 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6798(11) 0.5046(3) 0.3477(10) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.630282 0.498458 0.256989 0.034 Uiso 1 1 calc R U . . .
H4B H 0.776672 0.491388 0.361844 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6969(13) 0.5507(3) 0.3654(10) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.5815(12) 0.5763(3) 0.3171(11) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.493126 0.564479 0.272904 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5916(12) 0.6188(3) 0.3317(11) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.510328 0.635723 0.298114 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8246(12) 0.5683(3) 0.4298(11) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.904556 0.551156 0.464868 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8369(11) 0.6108(3) 0.4435(11) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.926502 0.622183 0.486476 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7222(11) 0.6373(3) 0.3964(9) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.7357(10) 0.6829(3) 0.4050(9) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.6151(10) 0.7093(3) 0.3745(9) 0.0223(19) Uani 1 1 d . . . . .
H12 H 0.520337 0.697920 0.352017 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6336(10) 0.7515(3) 0.3772(9) 0.0197(18) Uani 1 1 d . . . . .
C14 C 0.5079(10) 0.7804(3) 0.3359(9) 0.0212(18) Uani 1 1 d . . . . .
C15 C 0.3674(10) 0.7652(3) 0.2968(11) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.349033 0.736301 0.296693 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2548(11) 0.7931(3) 0.2580(10) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.157858 0.783468 0.233656 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2843(11) 0.8341(3) 0.2551(10) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.208869 0.853467 0.226794 0.035 Uiso 1 1 calc R U . . .
H17A H -0.022(16) 0.421(4) 0.559(14) 0.044 Uiso 1 1 d . U . . .
H17B H 0.015(7) 0.4322(8) 0.468(4) 0.044 Uiso 1 1 d D U . . .
H27B H 0.118(3) 0.591(4) 0.320(12) 0.044 Uiso 1 1 d D U . . .
H30B H 0.311(10) 0.523(4) 0.541(3) 0.044 Uiso 1 1 d D U . . .
H24B H 0.241(9) 0.4897(13) 0.078(8) 0.044 Uiso 1 1 d D U . . .
H26A H 1.141(3) 0.5285(15) 0.675(8) 0.044 Uiso 1 1 d D U . . .
H26B H 0.999(4) 0.5211(11) 0.692(9) 0.044 Uiso 1 1 d D U . . .
H25A H 0.213(11) 0.4014(12) 0.165(10) 0.044 Uiso 1 1 d D U . . .
C18 C 0.4271(10) 0.8474(3) 0.2943(9) 0.0249(18) Uani 1 1 d . . . . .
H18 H 0.447403 0.876144 0.293438 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8709(10) 0.7021(3) 0.4402(9) 0.0199(18) Uani 1 1 d . . . . .
H19 H 0.956316 0.685765 0.458857 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8815(10) 0.7450(3) 0.4483(10) 0.0219(19) Uani 1 1 d . . . . .
C21 C 1.0234(10) 0.7651(3) 0.4973(9) 0.0191(17) Uani 1 1 d . . . . .
C22 C 1.1515(11) 0.7427(3) 0.5308(10) 0.026(2) Uani 1 1 d . . . . .
H22 H 1.151270 0.713665 0.517412 0.032 Uiso 1 1 calc R U . . .
C23 C 1.2791(11) 0.7628(3) 0.5837(10) 0.026(2) Uani 1 1 d . . . . .
H23 H 1.367164 0.747796 0.607343 0.032 Uiso 1 1 calc R U . . .
C24 C 1.2759(10) 0.8049(3) 0.6012(10) 0.027(2) Uani 1 1 d . . . . .
H24 H 1.361196 0.819559 0.639100 0.032 Uiso 1 1 calc R U . . .
C25 C 1.1446(12) 0.8256(3) 0.5622(11) 0.029(2) Uani 1 1 d . . . . .
H25 H 1.143531 0.854860 0.571587 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4352(12) 0.5583(3) -0.1935(12) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.5976(11) 0.5502(3) -0.1748(11) 0.029(2) Uani 1 1 d . . . . .
H27 H 0.646841 0.564449 -0.093184 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6575(14) 0.5676(3) -0.2913(12) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.760259 0.560218 -0.282005 0.057 Uiso 1 1 calc R U . . .
H28B H 0.647343 0.597716 -0.293382 0.057 Uiso 1 1 calc R U . . .
H28C H 0.603335 0.555819 -0.372846 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6135(17) 0.4918(3) -0.0225(12) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.516465 0.499174 -0.005367 0.052 Uiso 1 1 calc R U . . .
H29B H 0.686474 0.507277 0.040344 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6380(14) 0.4458(3) 0.0012(12) 0.037(3) Uani 1 1 d . . . . .
C31 C 0.7717(14) 0.4289(3) 0.0163(14) 0.043(3) Uani 1 1 d . . . . .
H31 H 0.852757 0.446018 0.011834 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7921(13) 0.3867(3) 0.0384(13) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.886942 0.375415 0.047382 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5206(14) 0.4211(3) 0.0114(12) 0.039(3) Uani 1 1 d . . . . .
H33 H 0.426928 0.433079 0.003385 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5391(13) 0.3787(3) 0.0334(12) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.457799 0.361729 0.038863 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6780(12) 0.3610(3) 0.0475(11) 0.028(2) Uani 1 1 d . . . . .
C36 C 0.6947(11) 0.3152(3) 0.0611(10) 0.024(2) Uani 1 1 d . . . . .
C37 C 0.8290(11) 0.2969(3) 0.1096(10) 0.0235(19) Uani 1 1 d . . . . .
H37 H 0.911489 0.313755 0.139005 0.028 Uiso 1 1 calc R U . . .
C38 C 0.8425(10) 0.2539(3) 0.1150(10) 0.0200(18) Uani 1 1 d . . . . .
C39 C 0.9835(10) 0.2339(3) 0.1675(9) 0.0222(19) Uani 1 1 d . . . . .
C40 C 1.1116(10) 0.2558(3) 0.1813(10) 0.026(2) Uani 1 1 d . . . . .
H40 H 1.111107 0.284040 0.156279 0.031 Uiso 1 1 calc R U . . .
C41 C 1.2424(11) 0.2359(4) 0.2324(10) 0.029(2) Uani 1 1 d . . . . .
H41 H 1.331881 0.250353 0.242564 0.035 Uiso 1 1 calc R U . . .
C42 C 1.2388(11) 0.1947(4) 0.2679(10) 0.029(2) Uani 1 1 d . . . . .
H42 H 1.325283 0.180449 0.305027 0.035 Uiso 1 1 calc R U . . .
C43 C 1.1061(11) 0.1748(3) 0.2479(11) 0.028(2) Uani 1 1 d . . . . .
H43 H 1.103997 0.146343 0.270602 0.034 Uiso 1 1 calc R U . . .
C44 C 0.5770(11) 0.2888(3) 0.0250(10) 0.025(2) Uani 1 1 d . . . . .
H44 H 0.483446 0.299984 -0.006284 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5949(10) 0.2461(3) 0.0344(9) 0.0210(18) Uani 1 1 d . . . . .
C46 C 0.4700(10) 0.2182(3) -0.0043(9) 0.0216(18) Uani 1 1 d . . . . .
C47 C 0.3305(11) 0.2325(3) -0.0567(10) 0.026(2) Uani 1 1 d . . . . .
H47 H 0.313208 0.261357 -0.066707 0.032 Uiso 1 1 calc R U . . .
C48 C 0.2174(11) 0.2049(3) -0.0941(10) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.122802 0.214678 -0.129778 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2439(11) 0.1633(3) -0.0789(10) 0.026(2) Uani 1 1 d . . . . .
H49 H 0.168173 0.143630 -0.101333 0.031 Uiso 1 1 calc R U . . .
C50 C 0.3857(10) 0.1510(3) -0.0296(10) 0.0264(19) Uani 1 1 d . . . . .
H50 H 0.405462 0.122164 -0.022438 0.032 Uiso 1 1 calc R U . . .
H16B H 0.270(6) 0.4304(5) 0.752(5) 0.040 Uiso 1 1 d D U . . .
H29C H 0.142(7) 0.4264(8) 0.931(4) 0.040 Uiso 1 1 d D 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O18 Nd1 O16 69.9(2) . .
O18 Nd1 O17 78.7(2) . .
O16 Nd1 O17 77.0(2) . .
O18 Nd1 O6 132.2(3) . .
O16 Nd1 O6 69.4(3) . .
O17 Nd1 O6 68.8(2) . .
O18 Nd1 N7 80.9(2) . 2_646
O16 Nd1 N7 82.7(3) . 2_646
O17 Nd1 N7 155.0(2) . 2_646
O6 Nd1 N7 117.1(2) . 2_646
O18 Nd1 O8 68.5(3) . .
O16 Nd1 O8 131.2(3) . .
O17 Nd1 O8 70.9(3) . .
O6 Nd1 O8 126.8(2) . .
N7 Nd1 O8 114.2(3) 2_646 .
O18 Nd1 O5 132.1(3) . .
O16 Nd1 O5 70.3(3) . .
O17 Nd1 O5 116.4(2) . .
O6 Nd1 O5 49.3(2) . .
N7 Nd1 O5 68.7(3) 2_646 .
O8 Nd1 O5 157.9(3) . .
O18 Nd1 O7 67.0(2) . .
O16 Nd1 O7 129.6(2) . .
O17 Nd1 O7 117.4(3) . .
O6 Nd1 O7 160.1(2) . .
N7 Nd1 O7 66.1(3) 2_646 .
O8 Nd1 O7 48.7(3) . .
O5 Nd1 O7 125.6(2) . .
O18 Nd1 N9 137.5(3) . 2_646
O16 Nd1 N9 139.2(3) . 2_646
O17 Nd1 N9 80.6(3) . 2_646
O6 Nd1 N9 70.8(3) . 2_646
N7 Nd1 N9 124.3(3) 2_646 2_646
O8 Nd1 N9 69.7(3) . 2_646
O5 Nd1 N9 90.4(3) . 2_646
O7 Nd1 N9 91.0(3) . 2_646
O18 Nd1 N8 129.0(2) . 2_646
O16 Nd1 N8 132.5(2) . 2_646
O17 Nd1 N8 142.1(2) . 2_646
O6 Nd1 N8 97.1(2) . 2_646
N7 Nd1 N8 62.8(2) 2_646 2_646
O8 Nd1 N8 94.0(3) . 2_646
O5 Nd1 N8 67.3(2) . 2_646
O7 Nd1 N8 66.1(2) . 2_646
N9 Nd1 N8 61.5(2) 2_646 2_646
O18 Nd1 N2 138.0(2) . .
O16 Nd1 N2 68.1(3) . .
O17 Nd1 N2 93.0(3) . .
O6 Nd1 N2 24.9(2) . .
N7 Nd1 N2 92.8(3) 2_646 .
O8 Nd1 N2 147.0(2) . .
O5 Nd1 N2 24.4(2) . .
O7 Nd1 N2 146.4(2) . .
N9 Nd1 N2 79.6(3) 2_646 .
N8 Nd1 N2 81.2(2) 2_646 .
O18 Nd1 N3 61.2(2) . .
O16 Nd1 N3 131.1(2) . .
O17 Nd1 N3 93.2(3) . .
O6 Nd1 N3 150.3(2) . .
N7 Nd1 N3 89.3(3) 2_646 .
O8 Nd1 N3 24.9(3) . .
O5 Nd1 N3 148.3(2) . .
O7 Nd1 N3 24.4(3) . .
N9 Nd1 N3 83.4(3) 2_646 .
N8 Nd1 N3 82.7(2) 2_646 .
N2 Nd1 N3 160.7(2) . .
O22 Nd2 O21 84.2(3) . .
O22 Nd2 O20 67.9(3) . .
O21 Nd2 O20 74.6(3) . .
O22 Nd2 O13 140.6(3) . .
O21 Nd2 O13 72.7(3) . .
O20 Nd2 O13 75.3(3) . .
O22 Nd2 N13 80.3(3) . 2_655
O21 Nd2 N13 158.3(3) . 2_655
O20 Nd2 N13 85.4(3) . 2_655
O13 Nd2 N13 111.0(2) . 2_655
O22 Nd2 O11 70.7(2) . .
O21 Nd2 O11 120.8(3) . .
O20 Nd2 O11 133.7(3) . .
O13 Nd2 O11 148.7(3) . .
N13 Nd2 O11 67.8(2) 2_655 .
O22 Nd2 N12 135.1(2) . 2_655
O21 Nd2 N12 137.0(3) . 2_655
O20 Nd2 N12 129.2(2) . 2_655
O13 Nd2 N12 79.9(2) . 2_655
N13 Nd2 N12 63.3(2) 2_655 2_655
O11 Nd2 N12 71.7(2) . 2_655
O22 Nd2 O10 69.8(2) . .
O21 Nd2 O10 72.6(3) . .
O20 Nd2 O10 128.2(2) . .
O13 Nd2 O10 128.7(2) . .
N13 Nd2 O10 115.3(3) 2_655 .
O11 Nd2 O10 48.7(2) . .
N12 Nd2 O10 101.9(2) 2_655 .
O22 Nd2 N11 139.4(3) . 2_655
O21 Nd2 N11 76.9(3) . 2_655
O20 Nd2 N11 137.1(3) . 2_655
O13 Nd2 N11 65.8(2) . 2_655
N13 Nd2 N11 124.5(3) 2_655 2_655
O11 Nd2 N11 88.7(3) . 2_655
N12 Nd2 N11 61.7(3) 2_655 2_655
O10 Nd2 N11 70.4(2) . 2_655
O22 Nd2 O14 119.9(2) . .
O21 Nd2 O14 112.5(3) . .
O20 Nd2 O14 62.9(2) . .
O13 Nd2 O14 48.2(2) . .
N13 Nd2 O14 63.8(2) 2_655 .
O11 Nd2 O14 126.6(2) . .
N12 Nd2 O14 67.5(2) 2_655 .
O10 Nd2 O14 168.8(2) . .
N11 Nd2 O14 100.5(2) 2_655 .
N2 O5 Nd1 96.1(6) . .
N2 O6 Nd1 97.4(6) . .
N3 O7 Nd1 95.1(6) . .
N3 O8 Nd1 96.5(6) . .
N4 O10 Nd2 94.8(6) . .
N4 O11 Nd2 98.1(6) . .
N5 O13 Nd2 101.8(6) . .
N5 O14 Nd2 93.1(6) . .
Nd1 O16 H16A 107(8) . .
Nd1 O16 H16B 137(4) . .
H16A O16 H16B 67(8) . .
Nd1 O17 H17A 125(9) . .
Nd1 O17 H17B 148(4) . .
H17A O17 H17B 79(9) . .
C1 O18 Nd1 145.2(7) . .
Nd2 O20 H20A 110.1 . .
Nd2 O20 H20B 110.0 . .
H20A O20 H20B 108.7 . .
Nd2 O21 H21B 111.3 . .
Nd2 O21 H21A 111.1 . .
H21B O21 H21A 107.7 . .
C26 O22 Nd2 162.5(7) . .
H26A O26 H26B 109.0(3) . .
H27A O27 H27B 112(10) . .
H28E O28 H28D 112(10) . .
H29D O29 H29C 94(10) . .
H30A O30 H30B 100(10) . .
O2 N1 O1 126.5(9) . .
O2 N1 O3 118.2(9) . .
O1 N1 O3 114.5(8) . .
O4 N2 O5 121.6(10) . .
O4 N2 O6 121.1(9) . .
O5 N2 O6 117.3(9) . .
O4 N2 Nd1 178.6(8) . .
O5 N2 Nd1 59.5(5) . .
O6 N2 Nd1 57.7(5) . .
O7 N3 O9 122.4(11) . .
O7 N3 O8 116.5(9) . .
O9 N3 O8 121.0(11) . .
O7 N3 Nd1 60.5(5) . .
O9 N3 Nd1 166.8(7) . .
O8 N3 Nd1 58.6(5) . .
O12 N4 O11 121.1(10) . .
O12 N4 O10 121.6(10) . .
O11 N4 O10 117.3(9) . .
O15 N5 O14 121.9(9) . .
O15 N5 O13 121.3(8) . .
O14 N5 O13 116.8(9) . .
C4 N6 C2 115.6(8) . .
C4 N6 H6A 108.4 . .
C2 N6 H6A 108.4 . .
C4 N6 H6B 108.4 . .
C2 N6 H6B 108.4 . .
H6A N6 H6B 107.4 . .
C14 N7 C18 118.8(8) . .
C14 N7 Nd1 123.0(6) . 2_656
C18 N7 Nd1 117.9(6) . 2_656
C20 N8 C13 118.1(8) . .
C20 N8 Nd1 121.6(6) . 2_656
C13 N8 Nd1 120.3(6) . 2_656
C25 N9 C21 117.9(8) . .
C25 N9 Nd1 119.3(7) . 2_656
C21 N9 Nd1 122.5(6) . 2_656
C27 N10 C29 110.1(8) . .
C27 N10 H10A 109.6 . .
C29 N10 H10A 109.6 . .
C27 N10 H10B 109.6 . .
C29 N10 H10B 109.6 . .
H10A N10 H10B 108.2 . .
C43 N11 C39 117.9(9) . .
C43 N11 Nd2 119.7(6) . 2_645
C39 N11 Nd2 119.6(6) . 2_645
C38 N12 C45 118.7(9) . .
C38 N12 Nd2 122.1(6) . 2_645
C45 N12 Nd2 119.1(6) . 2_645
C46 N13 C50 118.2(9) . .
C46 N13 Nd2 122.7(6) . 2_645
C50 N13 Nd2 119.1(6) . 2_645
O19 C1 O18 125.9(10) . .
O19 C1 C2 119.8(9) . .
O18 C1 C2 114.3(9) . .
N6 C2 C3 112.0(8) . .
N6 C2 C1 107.3(8) . .
C3 C2 C1 110.4(8) . .
N6 C2 H2 109.0 . .
C3 C2 H2 109.0 . .
C1 C2 H2 109.0 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N6 C4 C5 110.8(8) . .
N6 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N6 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C6 C5 C8 118.6(10) . .
C6 C5 C4 119.4(10) . .
C8 C5 C4 122.0(10) . .
C5 C6 C7 121.5(10) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C10 120.4(10) . .
C6 C7 H7 119.8 . .
C10 C7 H7 119.8 . .
C9 C8 C5 120.5(10) . .
C9 C8 H8 119.7 . .
C5 C8 H8 119.7 . .
C8 C9 C10 122.0(10) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C9 C10 C7 116.9(9) . .
C9 C10 C11 122.7(9) . .
C7 C10 C11 120.3(9) . .
C19 C11 C12 116.2(9) . .
C19 C11 C10 121.4(9) . .
C12 C11 C10 122.3(9) . .
C13 C12 C11 120.3(9) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
N8 C13 C12 122.6(9) . .
N8 C13 C14 115.9(8) . .
C12 C13 C14 121.5(8) . .
N7 C14 C15 121.7(9) . .
N7 C14 C13 117.5(8) . .
C15 C14 C13 120.8(9) . .
C16 C15 C14 118.8(9) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C17 C16 C15 119.5(9) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 119.0(10) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N7 C18 C17 122.2(10) . .
N7 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C20 C19 C11 120.6(9) . .
C20 C19 H19 119.7 . .
C11 C19 H19 119.7 . .
N8 C20 C19 121.9(9) . .
N8 C20 C21 117.7(8) . .
C19 C20 C21 120.4(8) . .
N9 C21 C22 121.5(9) . .
N9 C21 C20 116.0(8) . .
C22 C21 C20 122.4(8) . .
C23 C22 C21 120.0(9) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 118.6(9) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 118.5(9) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
N9 C25 C24 123.4(9) . .
N9 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
O22 C26 O23 126.2(10) . .
O22 C26 C27 117.4(9) . .
O23 C26 C27 115.9(9) . .
N10 C27 C26 108.8(8) . .
N10 C27 C28 111.8(8) . .
C26 C27 C28 110.0(9) . .
N10 C27 H27 108.7 . .
C26 C27 H27 108.7 . .
C28 C27 H27 108.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N10 C29 C30 113.3(9) . .
N10 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
N10 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C31 C30 C33 119.7(10) . .
C31 C30 C29 121.6(12) . .
C33 C30 C29 118.7(11) . .
C30 C31 C32 120.9(11) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C35 C32 C31 121.3(11) . .
C35 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C30 C33 C34 120.2(11) . .
C30 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C35 120.0(11) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C32 C35 C34 117.9(9) . .
C32 C35 C36 122.5(9) . .
C34 C35 C36 119.5(9) . .
C44 C36 C37 117.0(9) . .
C44 C36 C35 121.3(9) . .
C37 C36 C35 121.7(9) . .
C38 C37 C36 120.3(9) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
N12 C38 C37 121.9(9) . .
N12 C38 C39 116.9(8) . .
C37 C38 C39 121.1(8) . .
N11 C39 C40 122.2(9) . .
N11 C39 C38 116.7(8) . .
C40 C39 C38 121.1(9) . .
C39 C40 C41 119.3(10) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 118.7(9) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
C43 C42 C41 118.3(9) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
N11 C43 C42 123.5(9) . .
N11 C43 H43 118.2 . .
C42 C43 H43 118.2 . .
C45 C44 C36 120.7(9) . .
C45 C44 H44 119.6 . .
C36 C44 H44 119.6 . .
N12 C45 C44 121.3(9) . .
N12 C45 C46 118.1(9) . .
C44 C45 C46 120.6(8) . .
N13 C46 C47 120.5(9) . .
N13 C46 C45 116.7(8) . .
C47 C46 C45 122.8(9) . .
C48 C47 C46 120.5(10) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C49 C48 C47 119.1(10) . .
C49 C48 H48 120.5 . .
C47 C48 H48 120.5 . .
C48 C49 C50 117.6(9) . .
C48 C49 H49 121.2 . .
C50 C49 H49 121.2 . .
N13 C50 C49 124.0(10) . .
N13 C50 H50 118.0 . .
C49 C50 H50 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O18 2.438(6) .
Nd1 O16 2.459(7) .
Nd1 O17 2.525(7) .
Nd1 O6 2.553(7) .
Nd1 N7 2.558(8) 2_646
Nd1 O8 2.577(8) .
Nd1 O5 2.596(8) .
Nd1 O7 2.621(8) .
Nd1 N9 2.636(8) 2_646
Nd1 N8 2.647(8) 2_646
Nd1 N2 2.994(9) .
Nd1 N3 3.001(9) .
Nd2 O22 2.423(7) .
Nd2 O21 2.461(8) .
Nd2 O20 2.499(8) .
Nd2 O13 2.538(7) .
Nd2 N13 2.565(8) 2_655
Nd2 O11 2.574(8) .
Nd2 N12 2.621(8) 2_655
Nd2 O10 2.637(8) .
Nd2 N11 2.658(8) 2_655
Nd2 O14 2.718(8) .
O1 N1 1.219(12) .
O2 N1 1.173(13) .
O3 N1 1.273(13) .
O4 N2 1.242(12) .
O5 N2 1.243(12) .
O6 N2 1.271(12) .
O7 N3 1.247(13) .
O8 N3 1.274(13) .
O9 N3 1.249(12) .
O10 N4 1.263(13) .
O11 N4 1.253(12) .
O12 N4 1.234(13) .
O13 N5 1.265(11) .
O14 N5 1.262(11) .
O15 N5 1.250(12) .
O16 H16A 1.03(14) .
O16 H16B 0.8600(15) .
O17 H17A 0.91(15) .
O17 H17B 0.8600(15) .
O18 C1 1.270(12) .
O19 C1 1.255(13) .
O20 H20A 0.8647 .
O20 H20B 0.8637 .
O21 H21B 0.8878 .
O21 H21A 0.8877 .
O22 C26 1.246(12) .
O23 C26 1.270(14) .
O24 H24B 0.8600(15) .
O25 H25A 0.8600(15) .
O26 H26A 0.8601(16) .
O26 H26B 0.8600(16) .
O27 H27A 0.8600(15) .
O27 H27B 0.8600(16) .
O28 H28E 0.90(10) .
O28 H28D 0.79(6) .
O29 H29D 0.8600(16) .
O29 H29C 0.8600(15) .
O30 H30A 0.8600(16) .
O30 H30B 0.8600(16) .
N6 C4 1.488(13) .
N6 C2 1.499(12) .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
N7 C14 1.337(12) .
N7 C18 1.345(13) .
N8 C20 1.345(12) .
N8 C13 1.354(12) .
N9 C25 1.336(13) .
N9 C21 1.350(12) .
N10 C27 1.491(12) .
N10 C29 1.500(15) .
N10 H10A 0.9100 .
N10 H10B 0.9100 .
N11 C43 1.344(13) .
N11 C39 1.349(13) .
N12 C38 1.344(12) .
N12 C45 1.367(12) .
N13 C46 1.345(12) .
N13 C50 1.348(13) .
C1 C2 1.542(15) .
C2 C3 1.522(14) .
C2 H2 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.508(13) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.381(16) .
C5 C8 1.382(16) .
C6 C7 1.385(15) .
C6 H6 0.9500 .
C7 C10 1.415(15) .
C7 H7 0.9500 .
C8 C9 1.382(15) .
C8 H8 0.9500 .
C9 C10 1.392(15) .
C9 H9 0.9500 .
C10 C11 1.483(15) .
C11 C19 1.400(13) .
C11 C12 1.406(14) .
C12 C13 1.374(14) .
C12 H12 0.9500 .
C13 C14 1.504(13) .
C14 C15 1.395(13) .
C15 C16 1.391(14) .
C15 H15 0.9500 .
C16 C17 1.357(15) .
C16 H16 0.9500 .
C17 C18 1.393(14) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.391(13) .
C19 H19 0.9500 .
C20 C21 1.484(13) .
C21 C22 1.391(14) .
C22 C23 1.383(14) .
C22 H22 0.9500 .
C23 C24 1.375(15) .
C23 H23 0.9500 .
C24 C25 1.395(14) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.523(14) .
C27 C28 1.535(15) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.518(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.351(18) .
C30 C33 1.380(17) .
C31 C32 1.391(15) .
C31 H31 0.9500 .
C32 C35 1.372(15) .
C32 H32 0.9500 .
C33 C34 1.398(15) .
C33 H33 0.9500 .
C34 C35 1.406(15) .
C34 H34 0.9500 .
C35 C36 1.494(14) .
C36 C44 1.392(14) .
C36 C37 1.399(14) .
C37 C38 1.395(13) .
C37 H37 0.9500 .
C38 C39 1.482(13) .
C39 C40 1.379(13) .
C40 C41 1.400(14) .
C40 H40 0.9500 .
C41 C42 1.384(16) .
C41 H41 0.9500 .
C42 C43 1.383(14) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.391(14) .
C44 H44 0.9500 .
C45 C46 1.475(13) .
C46 C47 1.400(14) .
C47 C48 1.385(15) .
C47 H47 0.9500 .
C48 C49 1.372(15) .
C48 H48 0.9500 .
C49 C50 1.393(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6B Cl1 0.91 2.29 3.171(9) 161.8 . yes
N6 H6A O30 0.91 1.98 2.829(12) 155.1 . yes
N10 H10B O19 0.91 2.13 3.005(11) 159.7 1_554 yes
N10 H10A Cl1 0.91 2.44 3.235(9) 146.2 1_554 yes
O16 H16A O19 1.03(14) 1.68(14) 2.685(10) 167(13) . yes
O16 H16B O29 0.8600(15) 2.14(4) 2.720(12) 125(4) . yes
O17 H17B O28 0.8600(15) 2.10(4) 2.816(13) 140(5) . yes
O17 H17A Cl1 0.91(15) 2.35(15) 3.244(8) 168(12) 1_455 yes
O29 H29D Cl1 0.8600(16) 2.42(9) 3.162(9) 145(13) 1_455 yes
O20 H20A O24 0.86 1.90 2.726(12) 158.1 . yes
O20 H20B O27 0.86 2.02 2.835(11) 156.9 . yes
O21 H21B O3 0.89 2.15 2.85(2) 135.7 . yes
O21 H21A O26 0.89 1.72 2.598(15) 168.9 1_454 yes
O25 H25A O9 0.8600(15) 2.10(3) 2.941(19) 167(11) . yes
O26 H26B Cl1 0.8600(16) 2.285(18) 3.136(11) 170(7) . yes
O26 H26A O23 0.8601(16) 1.99(4) 2.699(15) 139(5) 1_656 yes
O27 H27B O2 0.8600(16) 2.11(11) 2.59(2) 115(10) . yes
O27 H27A O12 0.8600(15) 2.000(19) 2.852(13) 170(8) 1_556 yes
O29 H29C O25 0.8600(15) 2.11(4) 2.677(14) 123(4) 1_556 yes
O30 H30B O23 0.8600(16) 2.09(4) 2.902(14) 157(9) 1_556 yes
O28 H28D O25 0.79(6) 2.04(5) 2.82(2) 169(5) . yes
O28 H28E O30 0.90(10) 1.95(10) 2.839(14) 172(8) . yes
O30 H30A O27 0.8600(16) 2.02(7) 2.787(12) 148(12) . yes
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
Nd1 O5 N2 O4 -179.0(9) . . . .
Nd1 O5 N2 O6 -1.6(10) . . . .
Nd1 O6 N2 O4 179.0(9) . . . .
Nd1 O6 N2 O5 1.6(10) . . . .
Nd1 O7 N3 O9 164.9(9) . . . .
Nd1 O7 N3 O8 -17.5(9) . . . .
Nd1 O8 N3 O7 17.9(9) . . . .
Nd1 O8 N3 O9 -164.5(9) . . . .
Nd2 O11 N4 O12 -169.4(9) . . . .
Nd2 O11 N4 O10 10.3(9) . . . .
Nd2 O10 N4 O12 169.7(9) . . . .
Nd2 O10 N4 O11 -10.0(9) . . . .
Nd2 O14 N5 O15 -176.6(8) . . . .
Nd2 O14 N5 O13 2.9(8) . . . .
Nd2 O13 N5 O15 176.4(8) . . . .
Nd2 O13 N5 O14 -3.1(9) . . . .
Nd1 O18 C1 O19 -5.2(18) . . . .
Nd1 O18 C1 C2 173.3(7) . . . .
C4 N6 C2 C3 56.3(12) . . . .
C4 N6 C2 C1 177.7(8) . . . .
O19 C1 C2 N6 -9.0(12) . . . .
O18 C1 C2 N6 172.4(8) . . . .
O19 C1 C2 C3 113.4(10) . . . .
O18 C1 C2 C3 -65.2(11) . . . .
C2 N6 C4 C5 156.8(9) . . . .
N6 C4 C5 C6 -76.4(12) . . . .
N6 C4 C5 C8 103.0(12) . . . .
C8 C5 C6 C7 0.1(17) . . . .
C4 C5 C6 C7 179.6(10) . . . .
C5 C6 C7 C10 0.4(18) . . . .
C6 C5 C8 C9 -1.0(17) . . . .
C4 C5 C8 C9 179.5(10) . . . .
C5 C8 C9 C10 1.4(17) . . . .
C8 C9 C10 C7 -0.8(16) . . . .
C8 C9 C10 C11 -177.2(10) . . . .
C6 C7 C10 C9 -0.1(16) . . . .
C6 C7 C10 C11 176.4(10) . . . .
C9 C10 C11 C19 11.3(15) . . . .
C7 C10 C11 C19 -165.0(9) . . . .
C9 C10 C11 C12 -170.7(10) . . . .
C7 C10 C11 C12 13.0(15) . . . .
C19 C11 C12 C13 1.5(13) . . . .
C10 C11 C12 C13 -176.5(9) . . . .
C20 N8 C13 C12 3.5(13) . . . .
Nd1 N8 C13 C12 -178.2(7) 2_656 . . .
C20 N8 C13 C14 -176.6(8) . . . .
Nd1 N8 C13 C14 1.7(11) 2_656 . . .
C11 C12 C13 N8 -4.5(15) . . . .
C11 C12 C13 C14 175.6(9) . . . .
C18 N7 C14 C15 1.2(14) . . . .
Nd1 N7 C14 C15 173.8(7) 2_656 . . .
C18 N7 C14 C13 178.7(8) . . . .
Nd1 N7 C14 C13 -8.8(12) 2_656 . . .
N8 C13 C14 N7 4.3(13) . . . .
C12 C13 C14 N7 -175.7(9) . . . .
N8 C13 C14 C15 -178.2(9) . . . .
C12 C13 C14 C15 1.7(14) . . . .
N7 C14 C15 C16 -1.9(16) . . . .
C13 C14 C15 C16 -179.3(9) . . . .
C14 C15 C16 C17 2.0(16) . . . .
C15 C16 C17 C18 -1.5(16) . . . .
C14 N7 C18 C17 -0.7(15) . . . .
Nd1 N7 C18 C17 -173.6(7) 2_656 . . .
C16 C17 C18 N7 0.9(16) . . . .
C12 C11 C19 C20 2.2(14) . . . .
C10 C11 C19 C20 -179.8(9) . . . .
C13 N8 C20 C19 0.4(13) . . . .
Nd1 N8 C20 C19 -177.9(7) 2_656 . . .
C13 N8 C20 C21 -177.3(8) . . . .
Nd1 N8 C20 C21 4.4(11) 2_656 . . .
C11 C19 C20 N8 -3.2(15) . . . .
C11 C19 C20 C21 174.4(9) . . . .
C25 N9 C21 C22 -0.7(14) . . . .
Nd1 N9 C21 C22 172.6(7) 2_656 . . .
C25 N9 C21 C20 176.9(9) . . . .
Nd1 N9 C21 C20 -9.8(11) 2_656 . . .
N8 C20 C21 N9 3.4(13) . . . .
C19 C20 C21 N9 -174.3(9) . . . .
N8 C20 C21 C22 -179.0(9) . . . .
C19 C20 C21 C22 3.3(15) . . . .
N9 C21 C22 C23 1.5(15) . . . .
C20 C21 C22 C23 -176.0(9) . . . .
C21 C22 C23 C24 -0.3(15) . . . .
C22 C23 C24 C25 -1.4(15) . . . .
C21 N9 C25 C24 -1.1(16) . . . .
Nd1 N9 C25 C24 -174.7(8) 2_656 . . .
C23 C24 C25 N9 2.2(17) . . . .
Nd2 O22 C26 O23 21(4) . . . .
Nd2 O22 C26 C27 -166.3(19) . . . .
C29 N10 C27 C26 -78.4(11) . . . .
C29 N10 C27 C28 159.9(10) . . . .
O22 C26 C27 N10 152.1(10) . . . .
O23 C26 C27 N10 -34.4(14) . . . .
O22 C26 C27 C28 -85.1(13) . . . .
O23 C26 C27 C28 88.4(13) . . . .
C27 N10 C29 C30 179.8(10) . . . .
N10 C29 C30 C31 74.9(16) . . . .
N10 C29 C30 C33 -107.1(13) . . . .
C33 C30 C31 C32 2(2) . . . .
C29 C30 C31 C32 179.8(12) . . . .
C30 C31 C32 C35 -1(2) . . . .
C31 C30 C33 C34 -1.9(19) . . . .
C29 C30 C33 C34 -179.9(11) . . . .
C30 C33 C34 C35 1.1(19) . . . .
C31 C32 C35 C34 0.2(18) . . . .
C31 C32 C35 C36 175.3(12) . . . .
C33 C34 C35 C32 -0.2(18) . . . .
C33 C34 C35 C36 -175.5(11) . . . .
C32 C35 C36 C44 -157.2(11) . . . .
C34 C35 C36 C44 17.8(15) . . . .
C32 C35 C36 C37 22.4(16) . . . .
C34 C35 C36 C37 -162.6(11) . . . .
C44 C36 C37 C38 2.8(15) . . . .
C35 C36 C37 C38 -176.8(9) . . . .
C45 N12 C38 C37 3.1(14) . . . .
Nd2 N12 C38 C37 -178.8(7) 2_645 . . .
C45 N12 C38 C39 178.9(8) . . . .
Nd2 N12 C38 C39 -2.9(11) 2_645 . . .
C36 C37 C38 N12 -3.6(15) . . . .
C36 C37 C38 C39 -179.3(9) . . . .
C43 N11 C39 C40 2.5(14) . . . .
Nd2 N11 C39 C40 -158.8(7) 2_645 . . .
C43 N11 C39 C38 -178.9(9) . . . .
Nd2 N11 C39 C38 19.8(11) 2_645 . . .
N12 C38 C39 N11 -11.3(13) . . . .
C37 C38 C39 N11 164.6(9) . . . .
N12 C38 C39 C40 167.4(9) . . . .
C37 C38 C39 C40 -16.7(15) . . . .
N11 C39 C40 C41 -2.0(15) . . . .
C38 C39 C40 C41 179.4(9) . . . .
C39 C40 C41 C42 -0.1(15) . . . .
C40 C41 C42 C43 1.7(15) . . . .
C39 N11 C43 C42 -0.8(15) . . . .
Nd2 N11 C43 C42 160.5(8) 2_645 . . .
C41 C42 C43 N11 -1.3(16) . . . .
C37 C36 C44 C45 -1.6(15) . . . .
C35 C36 C44 C45 178.0(9) . . . .
C38 N12 C45 C44 -1.8(13) . . . .
Nd2 N12 C45 C44 179.9(7) 2_645 . . .
C38 N12 C45 C46 179.1(9) . . . .
Nd2 N12 C45 C46 0.9(11) 2_645 . . .
C36 C44 C45 N12 1.2(15) . . . .
C36 C44 C45 C46 -179.8(9) . . . .
C50 N13 C46 C47 -0.2(14) . . . .
Nd2 N13 C46 C47 177.6(7) 2_645 . . .
C50 N13 C46 C45 -178.0(9) . . . .
Nd2 N13 C46 C45 -0.2(11) 2_645 . . .
N12 C45 C46 N13 -0.5(13) . . . .
C44 C45 C46 N13 -179.5(9) . . . .
N12 C45 C46 C47 -178.2(9) . . . .
C44 C45 C46 C47 2.8(15) . . . .
N13 C46 C47 C48 1.0(15) . . . .
C45 C46 C47 C48 178.6(9) . . . .
C46 C47 C48 C49 0.1(15) . . . .
C47 C48 C49 C50 -1.8(15) . . . .
C46 N13 C50 C49 -1.6(15) . . . .
Nd2 N13 C50 C49 -179.5(8) 2_645 . . .
C48 C49 C50 N13 2.7(16) . . . .
