#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003942.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_7003942
loop_
_publ_author_name
'Yang, Xiaoping'
'Jones, Richard A.'
'Wong, Wai-Kwok'
_publ_section_title
;
 Pentanuclear tetra-decker luminescent lanthanide Schiff base complexes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1676
_journal_page_last               1678
_journal_paper_doi               10.1039/b801513a
_journal_year                    2008
_chemical_formula_sum            'C92 H82 Br8 N13 Nd5 O39'
_chemical_formula_weight         3354.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.53(3)
_cell_angle_beta                 102.92(4)
_cell_angle_gamma                104.75(3)
_cell_formula_units_Z            2
_cell_length_a                   16.878(3)
_cell_length_b                   19.282(4)
_cell_length_c                   22.601(5)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    153(2)
_cell_volume                     6818(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  0.8142
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3234
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.024
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0061(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         23946
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+1.2517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2332
_reflns_number_gt                16261
_reflns_number_total             23946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801513a.txt
_cod_data_source_block           Complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6818(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003942
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.68902(5) 0.25941(4) -0.17141(4) 0.0397(2) Uani 1 1 d U . .
Nd2 Nd 0.73252(4) 0.21681(3) -0.01576(3) 0.02797(17) Uani 1 1 d U . .
Nd3 Nd 0.80729(4) 0.28051(3) 0.16467(3) 0.02803(17) Uani 1 1 d U . .
Nd4 Nd 0.82169(4) 0.43203(3) 0.30248(3) 0.03172(18) Uani 1 1 d U . .
Nd5 Nd 0.75604(5) 0.58329(4) 0.37819(4) 0.0407(2) Uani 1 1 d U . .
Br1 Br 0.78153(19) -0.09499(12) -0.25623(11) 0.0970(8) Uani 1 1 d U . .
Br2 Br 0.27786(10) 0.28220(9) -0.10545(9) 0.0595(4) Uani 1 1 d U . .
Br1X Br 1.04171(14) 0.01141(12) 0.10144(9) 0.0796(6) Uani 1 1 d U . .
Br2X Br 0.42582(11) 0.42281(11) 0.05038(11) 0.0767(6) Uani 1 1 d U . .
Br1Y Br 0.86010(15) 0.10326(10) 0.44516(9) 0.0800(6) Uani 1 1 d U . .
Br2Y Br 0.87438(11) 0.63470(8) 0.03631(8) 0.0556(4) Uani 1 1 d U . .
Br1Z Br 0.82807(12) 0.35300(10) 0.62687(8) 0.0624(4) Uani 1 1 d U . .
Br2Z Br 0.99613(11) 0.79543(8) 0.18124(8) 0.0572(4) Uani 1 1 d U . .
N1 N 0.6893(7) 0.0783(6) -0.0298(5) 0.035(2) Uani 1 1 d U . .
N2 N 0.5894(7) 0.1527(5) -0.0020(5) 0.035(2) Uani 1 1 d U . .
N3 N 0.8107(9) 0.3927(8) -0.1818(6) 0.058(3) Uani 1 1 d U . .
N4 N 0.8614(8) 0.3522(7) -0.0383(6) 0.059(3) Uani 1 1 d U . .
O1 O 0.7561(7) 0.1744(5) -0.2246(5) 0.052(3) Uani 1 1 d U . .
O2 O 0.7227(6) 0.1661(5) -0.1187(4) 0.046(2) Uani 1 1 d U . .
O3 O 0.6246(5) 0.2441(5) -0.0870(4) 0.039(2) Uani 1 1 d U . .
O4 O 0.5679(6) 0.3181(5) -0.1674(4) 0.044(2) Uani 1 1 d U . .
O5 O 0.6404(7) 0.2654(6) -0.2773(5) 0.065(3) Uani 1 1 d U . .
H5A H 0.6448 0.3080 -0.2809 0.097 Uiso 1 1 calc R . .
O6 O 0.7380(7) 0.3921(6) -0.1710(5) 0.058(3) Uani 1 1 d U . .
O7 O 0.8214(6) 0.3311(6) -0.1941(5) 0.055(3) Uani 1 1 d U . .
O8 O 0.8617(7) 0.4489(7) -0.1795(6) 0.068(3) Uani 1 1 d U . .
O9 O 0.7911(6) 0.3047(6) -0.0739(5) 0.054(3) Uani 1 1 d U . .
O10 O 0.8786(10) 0.3322(9) 0.0124(7) 0.069(5) Uani 1 1 d U . .
O11 O 0.8980(11) 0.4087(10) -0.0492(8) 0.112(5) Uani 1 1 d U . .
N1X N 0.7645(7) 0.1502(6) 0.1854(5) 0.037(3) Uani 1 1 d U . .
N2X N 0.6584(7) 0.2318(6) 0.1727(5) 0.038(3) Uani 1 1 d U . .
O1X O 0.8771(6) 0.1815(5) -0.0072(4) 0.042(2) Uani 1 1 d U . .
O2X O 0.8037(5) 0.1960(4) 0.0802(4) 0.037(2) Uani 1 1 d U . .
O3X O 0.7182(5) 0.2931(5) 0.0716(4) 0.038(2) Uani 1 1 d U . .
O4X O 0.7081(6) 0.3918(5) 0.0026(4) 0.043(2) Uani 1 1 d U . .
N1Y N 0.9451(7) 0.2551(6) 0.2171(5) 0.038(3) Uani 1 1 d U . .
N2Y N 0.9405(6) 0.3540(6) 0.1433(5) 0.034(2) Uani 1 1 d U . .
O1Y O 0.7624(6) 0.3193(5) 0.3588(4) 0.046(2) Uani 1 1 d U . .
O2Y O 0.8367(6) 0.3147(4) 0.2715(4) 0.038(2) Uani 1 1 d U . .
O3Y O 0.8138(6) 0.4034(4) 0.1930(4) 0.036(2) Uani 1 1 d U . .
O4Y O 0.7129(6) 0.4853(5) 0.1758(4) 0.042(2) Uani 1 1 d U . .
N1Z N 0.9471(7) 0.4227(6) 0.3829(5) 0.038(3) Uani 1 1 d U . .
N2Z N 0.9664(7) 0.4947(6) 0.2922(5) 0.037(2) Uani 1 1 d U . .
N3Z N 0.9151(8) 0.6832(7) 0.4627(6) 0.051(3) Uani 1 1 d U . .
N4Z N 0.5702(9) 0.5565(7) 0.3286(6) 0.056(3) Uani 1 1 d U . .
N5Z N 0.6337(9) 0.4108(7) 0.2716(6) 0.057(3) Uani 1 1 d U . .
O1Z O 0.7270(7) 0.5160(6) 0.4702(5) 0.050(2) Uani 1 1 d U . .
O2Z O 0.8234(7) 0.4902(6) 0.4017(5) 0.053(3) Uani 1 1 d U . .
O3Z O 0.8373(6) 0.5589(5) 0.3071(4) 0.041(2) Uani 1 1 d U . .
O4Z O 0.7767(6) 0.6694(5) 0.2975(4) 0.042(2) Uani 1 1 d U . .
O5Z O 0.7171(9) 0.6799(7) 0.4295(6) 0.085(4) Uani 1 1 d U . .
H5Z1 H 0.6708 0.6816 0.4096 0.127 Uiso 1 1 calc R . .
O6Z O 0.8661(8) 0.6309(7) 0.4783(6) 0.068(4) Uani 1 1 d U . .
O7Z O 0.8896(8) 0.6888(7) 0.4070(6) 0.066(4) Uani 1 1 d U . .
O8Z O 0.9823(8) 0.7212(7) 0.4967(6) 0.074(3) Uani 1 1 d U . .
O9Z O 0.6226(7) 0.5924(6) 0.3046(5) 0.056(3) Uani 1 1 d U . .
O10Z O 0.6009(7) 0.5334(6) 0.3775(5) 0.063(3) Uani 1 1 d U . .
O11Z O 0.4928(7) 0.5395(6) 0.3073(6) 0.067(3) Uani 1 1 d U . .
O12Z O 0.6911(7) 0.4662(6) 0.3062(6) 0.067(3) Uani 1 1 d U . .
O13Z O 0.6611(8) 0.3599(7) 0.2532(5) 0.067(3) Uani 1 1 d U . .
O14Z O 0.5569(8) 0.4074(7) 0.2579(7) 0.080(4) Uani 1 1 d U . .
C1 C 0.7808(11) 0.1820(10) -0.2807(8) 0.063(4) Uani 1 1 d U . .
H1A H 0.8311 0.1670 -0.2791 0.095 Uiso 1 1 calc R . .
H1B H 0.7920 0.2321 -0.2857 0.095 Uiso 1 1 calc R . .
H1C H 0.7358 0.1521 -0.3150 0.095 Uiso 1 1 calc R . .
C2 C 0.7543(10) 0.1079(8) -0.2044(7) 0.047(3) Uani 1 1 d U . .
C3 C 0.7698(10) 0.0500(8) -0.2363(8) 0.052(4) Uani 1 1 d U . .
H3A H 0.7831 0.0527 -0.2739 0.063 Uiso 1 1 calc R . .
C4 C 0.7653(12) -0.0126(10) -0.2109(8) 0.066(5) Uani 1 1 d U . .
C5 C 0.7429(11) -0.0181(9) -0.1559(8) 0.057(4) Uani 1 1 d U . .
H5B H 0.7363 -0.0618 -0.1412 0.069 Uiso 1 1 calc R . .
C6 C 0.7302(10) 0.0414(8) -0.1227(7) 0.047(3) Uani 1 1 d U . .
C7 C 0.7366(9) 0.1071(7) -0.1462(6) 0.040(3) Uani 1 1 d U . .
C8 C 0.7000(9) 0.0291(8) -0.0690(7) 0.046(3) Uani 1 1 d U . .
H8A H 0.6868 -0.0184 -0.0617 0.055 Uiso 1 1 calc R . .
C9 C 0.6505(8) 0.0565(7) 0.0175(6) 0.035(3) Uani 1 1 d U . .
C10 C 0.6614(9) -0.0015(7) 0.0480(7) 0.045(3) Uani 1 1 d U . .
H10C H 0.6974 -0.0279 0.0386 0.055 Uiso 1 1 calc R . .
C11 C 0.6184(9) -0.0188(7) 0.0915(6) 0.038(3) Uani 1 1 d U . .
H11B H 0.6259 -0.0568 0.1119 0.046 Uiso 1 1 calc R . .
C12 C 0.5640(9) 0.0194(7) 0.1057(7) 0.045(3) Uani 1 1 d U . .
H12B H 0.5357 0.0069 0.1356 0.055 Uiso 1 1 calc R . .
C13 C 0.5514(9) 0.0752(7) 0.0761(6) 0.040(3) Uani 1 1 d U . .
H13A H 0.5139 0.1001 0.0851 0.048 Uiso 1 1 calc R . .
C14 C 0.5961(8) 0.0949(7) 0.0316(6) 0.036(3) Uani 1 1 d U . .
C15 C 0.5176(8) 0.1674(7) -0.0140(6) 0.038(3) Uani 1 1 d U . .
H15D H 0.4759 0.1432 0.0034 0.046 Uiso 1 1 calc R . .
C16 C 0.4974(8) 0.2189(7) -0.0525(6) 0.035(3) Uani 1 1 d U . .
C17 C 0.4159(9) 0.2298(7) -0.0569(7) 0.041(3) Uani 1 1 d U . .
H17B H 0.3823 0.2094 -0.0322 0.050 Uiso 1 1 calc R . .
C18 C 0.3886(9) 0.2701(8) -0.0975(7) 0.044(3) Uani 1 1 d U . .
C19 C 0.4364(8) 0.3025(7) -0.1362(7) 0.042(3) Uani 1 1 d U . .
H19C H 0.4153 0.3298 -0.1639 0.051 Uiso 1 1 calc R . .
C20 C 0.5154(8) 0.2926(7) -0.1317(6) 0.037(3) Uani 1 1 d U . .
C21 C 0.5468(8) 0.2504(7) -0.0892(6) 0.035(3) Uani 1 1 d U . .
C22 C 0.5437(10) 0.3660(8) -0.2075(8) 0.054(4) Uani 1 1 d U . .
H22G H 0.5038 0.3869 -0.1934 0.081 Uiso 1 1 calc R . .
H22H H 0.5179 0.3389 -0.2487 0.081 Uiso 1 1 calc R . .
H22I H 0.5931 0.4042 -0.2072 0.081 Uiso 1 1 calc R . .
C1X C 0.9285(9) 0.1888(8) -0.0501(7) 0.048(4) Uani 1 1 d U . .
H1XA H 0.9870 0.1983 -0.0282 0.073 Uiso 1 1 calc R . .
H1XB H 0.9219 0.2285 -0.0708 0.073 Uiso 1 1 calc R . .
H1XC H 0.9111 0.1445 -0.0798 0.073 Uiso 1 1 calc R . .
C2X C 0.8945(9) 0.1419(7) 0.0393(6) 0.039(3) Uani 1 1 d U . .
C3X C 0.9495(9) 0.1011(8) 0.0434(7) 0.046(3) Uani 1 1 d U . .
H3XA H 0.9820 0.0998 0.0152 0.056 Uiso 1 1 calc R . .
C4X C 0.9561(10) 0.0612(8) 0.0909(7) 0.047(4) Uani 1 1 d U . .
C5X C 0.9089(10) 0.0603(8) 0.1304(7) 0.049(4) Uani 1 1 d U . .
H5XA H 0.9114 0.0296 0.1593 0.059 Uiso 1 1 calc R . .
C6X C 0.8542(9) 0.1060(7) 0.1294(6) 0.041(3) Uani 1 1 d U . .
C7X C 0.8498(8) 0.1502(7) 0.0841(6) 0.036(3) Uani 1 1 d U . .
C8X C 0.7970(9) 0.1001(7) 0.1705(6) 0.044(3) Uani 1 1 d U . .
H8XA H 0.7839 0.0575 0.1865 0.053 Uiso 1 1 calc R . .
C9X C 0.7048(9) 0.1379(7) 0.2207(6) 0.040(3) Uani 1 1 d U . .
C10X C 0.7022(11) 0.0898(8) 0.2610(7) 0.054(4) Uani 1 1 d U . .
H10D H 0.7416 0.0635 0.2671 0.065 Uiso 1 1 calc R . .
C11X C 0.6366(11) 0.0811(9) 0.2938(8) 0.061(4) Uani 1 1 d U . .
H11G H 0.6307 0.0463 0.3190 0.073 Uiso 1 1 calc R . .
C12X C 0.5835(11) 0.1244(10) 0.2873(8) 0.064(5) Uani 1 1 d U . .
H12D H 0.5431 0.1205 0.3098 0.077 Uiso 1 1 calc R . .
C13X C 0.5894(10) 0.1745(9) 0.2471(7) 0.054(4) Uani 1 1 d U . .
H13D H 0.5523 0.2030 0.2424 0.065 Uiso 1 1 calc R . .
C14X C 0.6495(9) 0.1817(8) 0.2146(6) 0.044(3) Uani 1 1 d U . .
C15X C 0.5944(9) 0.2523(7) 0.1474(6) 0.043(3) Uani 1 1 d U . .
H15C H 0.5435 0.2328 0.1569 0.051 Uiso 1 1 calc R . .
C16X C 0.5949(8) 0.3038(7) 0.1047(6) 0.037(3) Uani 1 1 d U . .
C17X C 0.5256(9) 0.3348(8) 0.0972(7) 0.050(4) Uani 1 1 d U . .
H17C H 0.4854 0.3223 0.1194 0.060 Uiso 1 1 calc R . .
C18X C 0.5183(10) 0.3809(8) 0.0591(8) 0.051(4) Uani 1 1 d U . .
C19X C 0.5792(9) 0.4049(7) 0.0268(7) 0.042(3) Uani 1 1 d U . .
H19D H 0.5740 0.4392 0.0015 0.050 Uiso 1 1 calc R . .
C20X C 0.6461(9) 0.3763(7) 0.0335(6) 0.041(3) Uani 1 1 d U . .
C21X C 0.6547(8) 0.3238(7) 0.0716(6) 0.036(3) Uani 1 1 d U . .
C22X C 0.7023(10) 0.4451(8) -0.0373(7) 0.050(4) Uani 1 1 d U . .
H22D H 0.7483 0.4520 -0.0565 0.075 Uiso 1 1 calc R . .
H22E H 0.7054 0.4905 -0.0132 0.075 Uiso 1 1 calc R . .
H22F H 0.6493 0.4280 -0.0685 0.075 Uiso 1 1 calc R . .
C1Y C 0.6982(11) 0.3106(9) 0.3920(8) 0.063(4) Uani 1 1 d U . .
H1YA H 0.6911 0.2651 0.4066 0.094 Uiso 1 1 calc R . .
H1YB H 0.6455 0.3108 0.3651 0.094 Uiso 1 1 calc R . .
H1YC H 0.7151 0.3500 0.4265 0.094 Uiso 1 1 calc R . .
C2Y C 0.8056(9) 0.2682(7) 0.3581(6) 0.039(3) Uani 1 1 d U . .
C3Y C 0.8104(10) 0.2189(8) 0.3971(7) 0.048(4) Uani 1 1 d U . .
H3YA H 0.7802 0.2164 0.4269 0.058 Uiso 1 1 calc R . .
C4Y C 0.8590(10) 0.1741(8) 0.3919(7) 0.051(4) Uani 1 1 d U . .
C5Y C 0.9080(10) 0.1777(8) 0.3506(7) 0.052(4) Uani 1 1 d U . .
H5YA H 0.9440 0.1484 0.3501 0.063 Uiso 1 1 calc R . .
C6Y C 0.9027(9) 0.2254(7) 0.3100(6) 0.042(3) Uani 1 1 d U . .
C7Y C 0.8488(9) 0.2695(7) 0.3120(6) 0.041(3) Uani 1 1 d U . .
C8Y C 0.9585(9) 0.2314(7) 0.2690(6) 0.039(3) Uani 1 1 d U . .
H8YA H 1.0076 0.2172 0.2809 0.047 Uiso 1 1 calc R . .
C9Y C 1.0067(8) 0.2649(7) 0.1833(6) 0.038(3) Uani 1 1 d U . .
C10Y C 1.0651(9) 0.2256(8) 0.1843(7) 0.047(3) Uani 1 1 d U . .
H10B H 1.0658 0.1898 0.2085 0.056 Uiso 1 1 calc R . .
C11Y C 1.1231(10) 0.2406(8) 0.1484(7) 0.050(4) Uani 1 1 d U . .
H11A H 1.1650 0.2169 0.1512 0.060 Uiso 1 1 calc R . .
C12Y C 1.1192(10) 0.2879(8) 0.1107(8) 0.053(4) Uani 1 1 d U . .
H12C H 1.1570 0.2949 0.0860 0.063 Uiso 1 1 calc R . .
C13Y C 1.0605(9) 0.3274(8) 0.1066(7) 0.050(4) Uani 1 1 d U . .
H13C H 1.0583 0.3601 0.0795 0.060 Uiso 1 1 calc R . .
C14Y C 1.0035(8) 0.3166(7) 0.1454(6) 0.036(3) Uani 1 1 d U . .
C15Y C 0.9556(9) 0.4180(7) 0.1311(6) 0.039(3) Uani 1 1 d U . .
H15A H 1.0082 0.4383 0.1241 0.047 Uiso 1 1 calc R . .
C16Y C 0.8969(8) 0.4614(7) 0.1272(6) 0.036(3) Uani 1 1 d U . .
C17Y C 0.9102(9) 0.5186(7) 0.0927(6) 0.042(3) Uani 1 1 d U . .
H17A H 0.9559 0.5270 0.0751 0.050 Uiso 1 1 calc R . .
C18Y C 0.8572(9) 0.5610(7) 0.0851(7) 0.043(3) Uani 1 1 d U . .
C19Y C 0.7891(8) 0.5514(7) 0.1119(6) 0.037(3) Uani 1 1 d U . .
H19B H 0.7538 0.5815 0.1067 0.045 Uiso 1 1 calc R . .
C20Y C 0.7749(8) 0.4966(6) 0.1462(6) 0.031(3) Uani 1 1 d U . .
C21Y C 0.8286(8) 0.4528(7) 0.1562(6) 0.037(3) Uani 1 1 d U . .
C22Y C 0.6584(10) 0.5327(8) 0.1688(7) 0.051(4) Uani 1 1 d U . .
H22A H 0.6168 0.5197 0.1916 0.077 Uiso 1 1 calc R . .
H22B H 0.6303 0.5273 0.1259 0.077 Uiso 1 1 calc R . .
H22C H 0.6921 0.5824 0.1843 0.077 Uiso 1 1 calc R . .
C1Z C 0.6800(13) 0.5358(11) 0.5116(9) 0.074(5) Uani 1 1 d U . .
H1ZA H 0.6370 0.4934 0.5138 0.111 Uiso 1 1 calc R . .
H1ZB H 0.6538 0.5715 0.4969 0.111 Uiso 1 1 calc R . .
H1ZC H 0.7178 0.5559 0.5520 0.111 Uiso 1 1 calc R . .
C2Z C 0.7810(10) 0.4759(8) 0.4924(7) 0.052(4) Uani 1 1 d U . .
C3Z C 0.7806(9) 0.4445(8) 0.5445(7) 0.046(3) Uani 1 1 d U . .
H3ZA H 0.7441 0.4504 0.5688 0.055 Uiso 1 1 calc R . .
C4Z C 0.8362(10) 0.4044(8) 0.5586(7) 0.052(4) Uani 1 1 d U . .
C5Z C 0.8923(10) 0.3945(8) 0.5265(7) 0.047(4) Uani 1 1 d U . .
H5ZA H 0.9297 0.3677 0.5390 0.057 Uiso 1 1 calc R . .
C6Z C 0.8921(9) 0.4266(7) 0.4727(6) 0.043(3) Uani 1 1 d U . .
C7Z C 0.8327(9) 0.4643(7) 0.4539(7) 0.043(3) Uani 1 1 d U . .
C8Z C 0.9534(9) 0.4183(7) 0.4395(6) 0.042(3) Uani 1 1 d U . .
H8ZA H 1.0020 0.4087 0.4612 0.051 Uiso 1 1 calc R . .
C9Z C 1.0133(9) 0.4156(7) 0.3551(7) 0.043(3) Uani 1 1 d U . .
C10Z C 1.0670(9) 0.3710(8) 0.3749(7) 0.045(3) Uani 1 1 d U . .
H10A H 1.0616 0.3468 0.4078 0.054 Uiso 1 1 calc R . .
C11Z C 1.1274(9) 0.3653(7) 0.3430(7) 0.047(3) Uani 1 1 d U . .
H11F H 1.1622 0.3359 0.3542 0.056 Uiso 1 1 calc R . .
C12Z C 1.1364(9) 0.4019(7) 0.2960(6) 0.043(3) Uani 1 1 d U . .
H12A H 1.1778 0.3975 0.2759 0.051 Uiso 1 1 calc R . .
C13Z C 1.0862(9) 0.4450(7) 0.2775(7) 0.044(3) Uani 1 1 d U . .
H13B H 1.0929 0.4690 0.2447 0.053 Uiso 1 1 calc R . .
C14Z C 1.0249(9) 0.4526(7) 0.3079(6) 0.041(3) Uani 1 1 d U . .
C15Z C 0.9902(9) 0.5515(7) 0.2675(6) 0.041(3) Uani 1 1 d U . .
H15B H 1.0407 0.5576 0.2558 0.049 Uiso 1 1 calc R . .
C16Z C 0.9464(8) 0.6062(7) 0.2563(6) 0.036(3) Uani 1 1 d U . .
C17Z C 0.9820(8) 0.6617(7) 0.2272(6) 0.036(3) Uani 1 1 d U . .
H17D H 1.0286 0.6600 0.2122 0.044 Uiso 1 1 calc R . .
C18Z C 0.9479(9) 0.7189(7) 0.2208(7) 0.042(3) Uani 1 1 d U . .
C19Z C 0.8815(9) 0.7252(7) 0.2439(6) 0.040(3) Uani 1 1 d U . .
H19A H 0.8612 0.7656 0.2409 0.048 Uiso 1 1 calc R . .
C20Z C 0.8448(9) 0.6689(7) 0.2725(6) 0.042(3) Uani 1 1 d U . .
C21Z C 0.8750(8) 0.6106(7) 0.2799(6) 0.036(3) Uani 1 1 d U . .
C22Z C 0.7478(10) 0.7315(8) 0.2957(7) 0.051(4) Uani 1 1 d U . .
H11C H 0.7364 0.7407 0.2542 0.076 Uiso 1 1 calc R . .
H11D H 0.7906 0.7728 0.3224 0.076 Uiso 1 1 calc R . .
H11E H 0.6968 0.7235 0.3092 0.076 Uiso 1 1 calc R . .
C23 C 0.5246(13) 0.0982(11) -0.1937(9) 0.078(5) Uani 1 1 d U . .
H23A H 0.4746 0.0681 -0.2241 0.118 Uiso 1 1 calc R . .
H23B H 0.5093 0.1144 -0.1572 0.118 Uiso 1 1 calc R . .
H23C H 0.5642 0.0706 -0.1836 0.118 Uiso 1 1 calc R . .
O15 O 0.5632(7) 0.1606(6) -0.2178(5) 0.060(3) Uani 1 1 d U . .
H15M H 0.5737 0.1468 -0.2501 0.072 Uiso 1 1 calc . . .
C24 C 0.6827(15) 0.4494(13) -0.3154(11) 0.096(7) Uani 1 1 d U . .
H24A H 0.6776 0.4650 -0.2749 0.144 Uiso 1 1 calc R . .
H24B H 0.6659 0.4812 -0.3422 0.144 Uiso 1 1 calc R . .
H24C H 0.7406 0.4509 -0.3131 0.144 Uiso 1 1 calc R . .
O16 O 0.6293(11) 0.3766(10) -0.3390(8) 0.115(5) Uani 1 1 d U . .
H16M H 0.5794 0.3763 -0.3454 0.173 Uiso 1 1 calc R . .
C25 C 0.8366(18) -0.1397(17) 0.0266(14) 0.129(10) Uani 1 1 d U . .
H25A H 0.8570 -0.1461 -0.0095 0.194 Uiso 1 1 calc R . .
H25B H 0.8275 -0.1841 0.0429 0.194 Uiso 1 1 calc R . .
H25C H 0.8777 -0.1010 0.0572 0.194 Uiso 1 1 calc R . .
O17 O 0.7579(14) -0.1217(11) 0.0103(10) 0.138(7) Uani 1 1 d U . .
H17M H 0.7253 -0.1512 -0.0197 0.165 Uiso 1 1 calc R . .
C26 C 0.785(2) -0.0970(17) 0.1944(14) 0.134(10) Uani 1 1 d U . .
H26A H 0.7818 -0.0755 0.1579 0.201 Uiso 1 1 calc R . .
H26B H 0.7309 -0.1308 0.1915 0.201 Uiso 1 1 calc R . .
H26C H 0.8276 -0.1222 0.1981 0.201 Uiso 1 1 calc R . .
O18 O 0.8056(14) -0.0434(12) 0.2450(11) 0.153(8) Uani 1 1 d U . .
H18M H 0.7801 -0.0585 0.2700 0.230 Uiso 1 1 calc R . .
O1W O 0.3796(18) 0.2040(15) 0.1565(13) 0.197(10) Uani 1 1 d U . .
O2W O 0.5703(17) 0.1402(15) -0.3676(12) 0.079(7) Uani 0.50 1 d PU . .
O2W' O 1.0705(19) 0.8061(16) 0.3828(13) 0.092(8) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O5 Nd1 O2 133.5(4) . . ?
O5 Nd1 O9 150.3(4) . . ?
O2 Nd1 O9 66.2(4) . . ?
O5 Nd1 O15 70.9(4) . . ?
O2 Nd1 O15 79.7(4) . . ?
O9 Nd1 O15 138.8(3) . . ?
O5 Nd1 O3 135.4(3) . . ?
O2 Nd1 O3 67.4(3) . . ?
O9 Nd1 O3 68.2(3) . . ?
O15 Nd1 O3 77.9(3) . . ?
O5 Nd1 O6 77.8(4) . . ?
O2 Nd1 O6 142.4(4) . . ?
O9 Nd1 O6 77.1(4) . . ?
O15 Nd1 O6 137.1(4) . . ?
O3 Nd1 O6 107.2(3) . . ?
O5 Nd1 O7 77.8(4) . . ?
O2 Nd1 O7 107.8(3) . . ?
O9 Nd1 O7 74.2(4) . . ?
O15 Nd1 O7 141.3(4) . . ?
O3 Nd1 O7 140.6(3) . . ?
O6 Nd1 O7 51.4(3) . . ?
O5 Nd1 O1 77.2(4) . . ?
O2 Nd1 O1 63.2(3) . . ?
O9 Nd1 O1 101.6(4) . . ?
O15 Nd1 O1 81.7(4) . . ?
O3 Nd1 O1 129.0(3) . . ?
O6 Nd1 O1 119.2(3) . . ?
O7 Nd1 O1 69.5(3) . . ?
O5 Nd1 O4 79.5(4) . . ?
O2 Nd1 O4 127.9(3) . . ?
O9 Nd1 O4 105.9(3) . . ?
O15 Nd1 O4 76.7(4) . . ?
O3 Nd1 O4 62.6(3) . . ?
O6 Nd1 O4 69.4(3) . . ?
O7 Nd1 O4 119.6(3) . . ?
O1 Nd1 O4 152.4(3) . . ?
O5 Nd1 N3 78.3(4) . . ?
O2 Nd1 N3 125.8(4) . . ?
O9 Nd1 N3 72.1(4) . . ?
O15 Nd1 N3 149.0(4) . . ?
O3 Nd1 N3 125.4(4) . . ?
O6 Nd1 N3 26.3(4) . . ?
O7 Nd1 N3 25.3(4) . . ?
O1 Nd1 N3 94.3(4) . . ?
O4 Nd1 N3 95.4(4) . . ?
O5 Nd1 Nd2 169.1(3) . . ?
O2 Nd1 Nd2 39.6(2) . . ?
O9 Nd1 Nd2 40.5(2) . . ?
O15 Nd1 Nd2 98.3(3) . . ?
O3 Nd1 Nd2 39.3(2) . . ?
O6 Nd1 Nd2 112.3(3) . . ?
O7 Nd1 Nd2 111.5(3) . . ?
O1 Nd1 Nd2 100.2(2) . . ?
O4 Nd1 Nd2 99.7(2) . . ?
N3 Nd1 Nd2 112.6(3) . . ?
O3 Nd2 O2X 156.9(3) . . ?
O3 Nd2 O2 68.4(3) . . ?
O2X Nd2 O2 131.7(3) . . ?
O3 Nd2 O9 68.6(3) . . ?
O2X Nd2 O9 126.2(3) . . ?
O2 Nd2 O9 66.1(3) . . ?
O3 Nd2 O3X 93.9(3) . . ?
O2X Nd2 O3X 66.9(3) . . ?
O2 Nd2 O3X 161.3(3) . . ?
O9 Nd2 O3X 102.6(3) . . ?
O3 Nd2 N2 70.2(3) . . ?
O2X Nd2 N2 91.8(3) . . ?
O2 Nd2 N2 102.6(3) . . ?
O9 Nd2 N2 138.6(3) . . ?
O3X Nd2 N2 75.6(3) . . ?
O3 Nd2 N1 105.1(3) . . ?
O2X Nd2 N1 77.2(3) . . ?
O2 Nd2 N1 70.2(3) . . ?
O9 Nd2 N1 134.8(3) . . ?
O3X Nd2 N1 122.5(3) . . ?
N2 Nd2 N1 61.9(3) . . ?
O3 Nd2 O1X 141.7(3) . . ?
O2X Nd2 O1X 61.4(3) . . ?
O2 Nd2 O1X 76.2(3) . . ?
O9 Nd2 O1X 84.1(3) . . ?
O3X Nd2 O1X 118.8(3) . . ?
N2 Nd2 O1X 133.8(3) . . ?
N1 Nd2 O1X 75.1(3) . . ?
O3 Nd2 O10 109.1(4) . . ?
O2X Nd2 O10 80.0(4) . . ?
O2 Nd2 O10 102.3(4) . . ?
O9 Nd2 O10 47.0(4) . . ?
O3X Nd2 O10 77.1(4) . . ?
N2 Nd2 O10 152.6(4) . . ?
N1 Nd2 O10 139.0(4) . . ?
O1X Nd2 O10 64.1(4) . . ?
O3 Nd2 Nd1 40.3(2) . . ?
O2X Nd2 Nd1 162.0(2) . . ?
O2 Nd2 Nd1 39.8(2) . . ?
O9 Nd2 Nd1 40.0(2) . . ?
O3X Nd2 Nd1 122.0(2) . . ?
N2 Nd2 Nd1 105.3(2) . . ?
N1 Nd2 Nd1 105.9(2) . . ?
O1X Nd2 Nd1 101.9(2) . . ?
O10 Nd2 Nd1 86.9(3) . . ?
O3 Nd2 Nd3 128.1(2) . . ?
O2X Nd2 Nd3 33.1(2) . . ?
O2 Nd2 Nd3 163.4(2) . . ?
O9 Nd2 Nd3 115.0(2) . . ?
O3X Nd2 Nd3 34.4(2) . . ?
N2 Nd2 Nd3 87.1(2) . . ?
N1 Nd2 Nd3 103.7(2) . . ?
O1X Nd2 Nd3 87.3(2) . . ?
O10 Nd2 Nd3 71.7(3) . . ?
Nd1 Nd2 Nd3 150.36(3) . . ?
O2Y Nd3 O2X 148.5(3) . . ?
O2Y Nd3 O3Y 68.4(3) . . ?
O2X Nd3 O3Y 141.6(3) . . ?
O2Y Nd3 O3X 141.0(3) . . ?
O2X Nd3 O3X 68.0(3) . . ?
O3Y Nd3 O3X 82.0(3) . . ?
O2Y Nd3 N2X 83.2(3) . . ?
O2X Nd3 N2X 99.4(3) . . ?
O3Y Nd3 N2X 94.6(3) . . ?
O3X Nd3 N2X 74.2(3) . . ?
O2Y Nd3 N2Y 101.6(3) . . ?
O2X Nd3 N2Y 84.2(3) . . ?
O3Y Nd3 N2Y 74.1(3) . . ?
O3X Nd3 N2Y 93.6(3) . . ?
N2X Nd3 N2Y 164.6(3) . . ?
O2Y Nd3 N1Y 70.2(3) . . ?
O2X Nd3 N1Y 85.5(3) . . ?
O3Y Nd3 N1Y 111.3(3) . . ?
O3X Nd3 N1Y 147.2(3) . . ?
N2X Nd3 N1Y 131.2(3) . . ?
N2Y Nd3 N1Y 63.8(3) . . ?
O2Y Nd3 N1X 84.7(3) . . ?
O2X Nd3 N1X 69.0(3) . . ?
O3Y Nd3 N1X 147.6(3) . . ?
O3X Nd3 N1X 111.5(3) . . ?
N2X Nd3 N1X 63.3(4) . . ?
N2Y Nd3 N1X 131.2(3) . . ?
N1Y Nd3 N1X 73.9(3) . . ?
O2Y Nd3 Nd2 174.1(2) . . ?
O2X Nd3 Nd2 33.4(2) . . ?
O3Y Nd3 Nd2 111.5(2) . . ?
O3X Nd3 Nd2 35.2(2) . . ?
N2X Nd3 Nd2 90.9(3) . . ?
N2Y Nd3 Nd2 83.9(2) . . ?
N1Y Nd3 Nd2 114.7(3) . . ?
N1X Nd3 Nd2 93.3(2) . . ?
O2Y Nd3 Nd4 33.8(2) . . ?
O2X Nd3 Nd4 176.5(2) . . ?
O3Y Nd3 Nd4 35.4(2) . . ?
O3X Nd3 Nd4 110.9(2) . . ?
N2X Nd3 Nd4 83.3(3) . . ?
N2Y Nd3 Nd4 92.6(2) . . ?
N1Y Nd3 Nd4 94.4(3) . . ?
N1X Nd3 Nd4 114.3(2) . . ?
Nd2 Nd3 Nd4 144.89(3) . . ?
O3Z Nd4 O2Z 68.0(3) . . ?
O3Z Nd4 O2Y 158.7(3) . . ?
O2Z Nd4 O2Y 129.6(3) . . ?
O3Z Nd4 O3Y 96.7(3) . . ?
O2Z Nd4 O3Y 164.3(3) . . ?
O2Y Nd4 O3Y 66.2(3) . . ?
O3Z Nd4 O12Z 66.1(3) . . ?
O2Z Nd4 O12Z 65.8(4) . . ?
O2Y Nd4 O12Z 128.9(3) . . ?
O3Y Nd4 O12Z 105.3(4) . . ?
O3Z Nd4 N2Z 70.6(3) . . ?
O2Z Nd4 N2Z 102.6(4) . . ?
O2Y Nd4 N2Z 91.8(3) . . ?
O3Y Nd4 N2Z 74.5(3) . . ?
O12Z Nd4 N2Z 136.4(4) . . ?
O3Z Nd4 N1Z 106.0(3) . . ?
O2Z Nd4 N1Z 69.8(4) . . ?
O2Y Nd4 N1Z 74.8(3) . . ?
O3Y Nd4 N1Z 120.2(3) . . ?
O12Z Nd4 N1Z 134.4(4) . . ?
N2Z Nd4 N1Z 63.2(3) . . ?
O3Z Nd4 O13Z 108.6(4) . . ?
O2Z Nd4 O13Z 103.8(4) . . ?
O2Y Nd4 O13Z 80.7(3) . . ?
O3Y Nd4 O13Z 76.8(3) . . ?
O12Z Nd4 O13Z 49.3(4) . . ?
N2Z Nd4 O13Z 150.9(4) . . ?
N1Z Nd4 O13Z 138.9(4) . . ?
O3Z Nd4 O1Y 141.2(3) . . ?
O2Z Nd4 O1Y 76.0(3) . . ?
O2Y Nd4 O1Y 59.9(3) . . ?
O3Y Nd4 O1Y 117.6(3) . . ?
O12Z Nd4 O1Y 86.6(4) . . ?
N2Z Nd4 O1Y 133.2(3) . . ?
N1Z Nd4 O1Y 73.2(3) . . ?
O13Z Nd4 O1Y 66.0(3) . . ?
O3Z Nd4 N5Z 86.7(3) . . ?
O2Z Nd4 N5Z 85.3(4) . . ?
O2Y Nd4 N5Z 105.1(3) . . ?
O3Y Nd4 N5Z 90.2(3) . . ?
O12Z Nd4 N5Z 24.7(4) . . ?
N2Z Nd4 N5Z 150.5(3) . . ?
N1Z Nd4 N5Z 144.3(4) . . ?
O13Z Nd4 N5Z 24.6(3) . . ?
O1Y Nd4 N5Z 76.2(3) . . ?
O3Z Nd4 Nd5 39.0(2) . . ?
O2Z Nd4 Nd5 38.7(2) . . ?
O2Y Nd4 Nd5 162.3(2) . . ?
O3Y Nd4 Nd5 126.2(2) . . ?
O12Z Nd4 Nd5 40.5(3) . . ?
N2Z Nd4 Nd5 103.6(2) . . ?
N1Z Nd4 Nd5 104.1(3) . . ?
O13Z Nd4 Nd5 89.6(3) . . ?
O1Y Nd4 Nd5 102.6(2) . . ?
N5Z Nd4 Nd5 65.2(3) . . ?
O3Z Nd4 Nd3 130.5(2) . . ?
O2Z Nd4 Nd3 161.4(2) . . ?
O2Y Nd4 Nd3 32.9(2) . . ?
O3Y Nd4 Nd3 33.93(19) . . ?
O12Z Nd4 Nd3 117.7(3) . . ?
N2Z Nd4 Nd3 86.9(3) . . ?
N1Z Nd4 Nd3 101.5(3) . . ?
O13Z Nd4 Nd3 71.5(3) . . ?
O1Y Nd4 Nd3 85.9(2) . . ?
N5Z Nd4 Nd3 94.2(3) . . ?
Nd5 Nd4 Nd3 154.37(3) . . ?
O5Z Nd5 O2Z 140.0(4) . . ?
O5Z Nd5 O3Z 142.2(4) . . ?
O2Z Nd5 O3Z 67.1(3) . . ?
O5Z Nd5 O12Z 140.5(4) . . ?
O2Z Nd5 O12Z 65.6(4) . . ?
O3Z Nd5 O12Z 65.8(3) . . ?
O5Z Nd5 O6Z 74.0(5) . . ?
O2Z Nd5 O6Z 71.9(4) . . ?
O3Z Nd5 O6Z 103.1(4) . . ?
O12Z Nd5 O6Z 137.1(4) . . ?
O5Z Nd5 O7Z 76.2(5) . . ?
O2Z Nd5 O7Z 96.9(4) . . ?
O3Z Nd5 O7Z 74.2(4) . . ?
O12Z Nd5 O7Z 139.8(4) . . ?
O6Z Nd5 O7Z 49.9(4) . . ?
O5Z Nd5 O9Z 74.3(4) . . ?
O2Z Nd5 O9Z 137.4(4) . . ?
O3Z Nd5 O9Z 101.1(3) . . ?
O12Z Nd5 O9Z 72.2(4) . . ?
O6Z Nd5 O9Z 148.3(4) . . ?
O7Z Nd5 O9Z 119.9(4) . . ?
O5Z Nd5 O10Z 72.8(4) . . ?
O2Z Nd5 O10Z 107.2(4) . . ?
O3Z Nd5 O10Z 133.2(4) . . ?
O12Z Nd5 O10Z 69.9(4) . . ?
O6Z Nd5 O10Z 119.7(4) . . ?
O7Z Nd5 O10Z 149.0(4) . . ?
O9Z Nd5 O10Z 50.0(3) . . ?
O5Z Nd5 O4Z 83.9(4) . . ?
O2Z Nd5 O4Z 128.5(3) . . ?
O3Z Nd5 O4Z 61.9(3) . . ?
O12Z Nd5 O4Z 98.7(4) . . ?
O6Z Nd5 O4Z 112.3(3) . . ?
O7Z Nd5 O4Z 62.9(3) . . ?
O9Z Nd5 O4Z 62.9(3) . . ?
O10Z Nd5 O4Z 112.5(3) . . ?
O5Z Nd5 O1Z 85.5(4) . . ?
O2Z Nd5 O1Z 61.3(3) . . ?
O3Z Nd5 O1Z 128.2(3) . . ?
O12Z Nd5 O1Z 89.4(4) . . ?
O6Z Nd5 O1Z 64.5(4) . . ?
O7Z Nd5 O1Z 114.4(4) . . ?
O9Z Nd5 O1Z 113.9(3) . . ?
O10Z Nd5 O1Z 64.0(3) . . ?
O4Z Nd5 O1Z 169.4(3) . . ?
O5Z Nd5 N3Z 73.5(4) . . ?
O2Z Nd5 N3Z 84.0(4) . . ?
O3Z Nd5 N3Z 88.5(3) . . ?
O12Z Nd5 N3Z 145.7(4) . . ?
O6Z Nd5 N3Z 25.0(3) . . ?
O7Z Nd5 N3Z 24.9(4) . . ?
O9Z Nd5 N3Z 138.1(3) . . ?
O10Z Nd5 N3Z 138.2(4) . . ?
O4Z Nd5 N3Z 87.6(3) . . ?
O1Z Nd5 N3Z 89.5(3) . . ?
O5Z Nd5 N4Z 72.4(4) . . ?
O2Z Nd5 N4Z 124.6(4) . . ?
O3Z Nd5 N4Z 118.2(3) . . ?
O12Z Nd5 N4Z 68.5(4) . . ?
O6Z Nd5 N4Z 138.7(4) . . ?
O7Z Nd5 N4Z 138.5(4) . . ?
O9Z Nd5 N4Z 24.5(3) . . ?
O10Z Nd5 N4Z 25.6(3) . . ?
O4Z Nd5 N4Z 87.2(3) . . ?
O1Z Nd5 N4Z 89.5(4) . . ?
N3Z Nd5 N4Z 145.8(4) . . ?
C8 N1 C9 119.3(11) . . ?
C8 N1 Nd2 131.7(9) . . ?
C9 N1 Nd2 108.9(7) . . ?
C15 N2 C14 117.6(11) . . ?
C15 N2 Nd2 131.9(8) . . ?
C14 N2 Nd2 110.1(7) . . ?
O8 N3 O7 124.5(15) . . ?
O8 N3 O6 120.1(15) . . ?
O7 N3 O6 115.4(12) . . ?
O8 N3 Nd1 173.1(11) . . ?
O7 N3 Nd1 58.3(7) . . ?
O6 N3 Nd1 57.5(7) . . ?
O11 N4 O10 124.3(15) . . ?
O11 N4 O9 126.8(14) . . ?
O10 N4 O9 108.4(12) . . ?
C2 O1 C1 116.1(12) . . ?
C2 O1 Nd1 117.6(8) . . ?
C1 O1 Nd1 125.1(9) . . ?
C7 O2 Nd2 135.7(8) . . ?
C7 O2 Nd1 123.5(8) . . ?
Nd2 O2 Nd1 100.6(4) . . ?
C21 O3 Nd2 136.8(8) . . ?
C21 O3 Nd1 122.9(8) . . ?
Nd2 O3 Nd1 100.4(3) . . ?
C20 O4 C22 117.5(11) . . ?
C20 O4 Nd1 117.2(7) . . ?
C22 O4 Nd1 124.4(8) . . ?
Nd1 O5 H5A 109.5 . . ?
N3 O6 Nd1 96.2(8) . . ?
N3 O7 Nd1 96.4(8) . . ?
N4 O9 Nd1 150.6(9) . . ?
N4 O9 Nd2 109.8(8) . . ?
Nd1 O9 Nd2 99.5(3) . . ?
N4 O10 Nd2 94.5(10) . . ?
C8X N1X C9X 120.1(11) . . ?
C8X N1X Nd3 125.4(9) . . ?
C9X N1X Nd3 114.3(8) . . ?
C15X N2X C14X 119.7(12) . . ?
C15X N2X Nd3 126.0(9) . . ?
C14X N2X Nd3 114.1(8) . . ?
C2X O1X C1X 118.5(10) . . ?
C2X O1X Nd2 113.5(8) . . ?
C1X O1X Nd2 127.1(8) . . ?
C7X O2X Nd3 123.3(8) . . ?
C7X O2X Nd2 122.0(8) . . ?
Nd3 O2X Nd2 113.5(3) . . ?
C21X O3X Nd3 121.8(8) . . ?
C21X O3X Nd2 125.7(8) . . ?
Nd3 O3X Nd2 110.5(3) . . ?
C20X O4X C22X 116.1(11) . . ?
C8Y N1Y C9Y 120.7(11) . . ?
C8Y N1Y Nd3 124.8(9) . . ?
C9Y N1Y Nd3 114.4(8) . . ?
C15Y N2Y C14Y 119.2(11) . . ?
C15Y N2Y Nd3 127.4(9) . . ?
C14Y N2Y Nd3 113.5(8) . . ?
C2Y O1Y C1Y 117.9(11) . . ?
C2Y O1Y Nd4 113.2(7) . . ?
C1Y O1Y Nd4 128.7(9) . . ?
C7Y O2Y Nd3 124.2(8) . . ?
C7Y O2Y Nd4 121.8(8) . . ?
Nd3 O2Y Nd4 113.3(3) . . ?
C21Y O3Y Nd3 122.8(8) . . ?
C21Y O3Y Nd4 125.2(7) . . ?
Nd3 O3Y Nd4 110.7(3) . . ?
C20Y O4Y C22Y 116.6(10) . . ?
C8Z N1Z C9Z 120.9(12) . . ?
C8Z N1Z Nd4 128.8(10) . . ?
C9Z N1Z Nd4 110.1(8) . . ?
C15Z N2Z C14Z 118.2(12) . . ?
C15Z N2Z Nd4 129.3(9) . . ?
C14Z N2Z Nd4 111.7(8) . . ?
O8Z N3Z O7Z 123.2(14) . . ?
O8Z N3Z O6Z 123.3(13) . . ?
O7Z N3Z O6Z 113.3(13) . . ?
O8Z N3Z Nd5 176.4(11) . . ?
O7Z N3Z Nd5 57.3(8) . . ?
O6Z N3Z Nd5 56.0(7) . . ?
O11Z N4Z O9Z 124.4(13) . . ?
O11Z N4Z O10Z 119.2(14) . . ?
O9Z N4Z O10Z 116.3(13) . . ?
O11Z N4Z Nd5 174.8(11) . . ?
O9Z N4Z Nd5 58.0(7) . . ?
O10Z N4Z Nd5 58.4(7) . . ?
O14Z N5Z O13Z 122.9(14) . . ?
O14Z N5Z O12Z 122.7(14) . . ?
O13Z N5Z O12Z 114.4(13) . . ?
O14Z N5Z Nd4 175.1(11) . . ?
O13Z N5Z Nd4 60.8(8) . . ?
O12Z N5Z Nd4 53.8(7) . . ?
C2Z O1Z C1Z 114.9(12) . . ?
C2Z O1Z Nd5 117.5(9) . . ?
C1Z O1Z Nd5 124.4(10) . . ?
C7Z O2Z Nd4 127.9(9) . . ?
C7Z O2Z Nd5 125.9(9) . . ?
Nd4 O2Z Nd5 103.0(4) . . ?
C21Z O3Z Nd4 135.6(8) . . ?
C21Z O3Z Nd5 121.7(8) . . ?
Nd4 O3Z Nd5 102.7(3) . . ?
C20Z O4Z C22Z 116.6(11) . . ?
C20Z O4Z Nd5 115.0(7) . . ?
C22Z O4Z Nd5 123.9(8) . . ?
Nd5 O5Z H5Z1 109.5 . . ?
N3Z O6Z Nd5 99.0(9) . . ?
N3Z O7Z Nd5 97.8(9) . . ?
N4Z O9Z Nd5 97.5(8) . . ?
N4Z O10Z Nd5 96.0(8) . . ?
N5Z O12Z Nd5 159.6(10) . . ?
N5Z O12Z Nd4 101.5(9) . . ?
Nd5 O12Z Nd4 98.8(4) . . ?
N5Z O13Z Nd4 94.6(9) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.6(13) . . ?
C3 C2 C7 122.8(13) . . ?
O1 C2 C7 112.6(12) . . ?
C2 C3 C4 118.4(15) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 121.3(16) . . ?
C5 C4 Br1 119.7(13) . . ?
C3 C4 Br1 118.9(13) . . ?
C4 C5 C6 120.2(16) . . ?
C4 C5 H5B 119.9 . . ?
C6 C5 H5B 119.9 . . ?
C5 C6 C7 120.0(14) . . ?
C5 C6 C8 116.5(14) . . ?
C7 C6 C8 123.0(13) . . ?
O2 C7 C2 118.5(12) . . ?
O2 C7 C6 124.3(13) . . ?
C2 C7 C6 117.1(12) . . ?
N1 C8 C6 125.9(13) . . ?
N1 C8 H8A 117.0 . . ?
C6 C8 H8A 117.0 . . ?
C14 C9 C10 119.6(13) . . ?
C14 C9 N1 115.5(11) . . ?
C10 C9 N1 124.8(12) . . ?
C11 C10 C9 119.4(14) . . ?
C11 C10 H10C 120.3 . . ?
C9 C10 H10C 120.3 . . ?
C10 C11 C12 121.1(13) . . ?
C10 C11 H11B 119.4 . . ?
C12 C11 H11B 119.4 . . ?
C13 C12 C11 120.6(13) . . ?
C13 C12 H12B 119.7 . . ?
C11 C12 H12B 119.7 . . ?
C12 C13 C14 119.4(14) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C9 C14 C13 119.8(12) . . ?
C9 C14 N2 115.2(11) . . ?
C13 C14 N2 125.0(12) . . ?
N2 C15 C16 124.6(12) . . ?
N2 C15 H15D 117.7 . . ?
C16 C15 H15D 117.7 . . ?
C21 C16 C17 119.8(12) . . ?
C21 C16 C15 124.5(12) . . ?
C17 C16 C15 115.3(12) . . ?
C18 C17 C16 118.6(13) . . ?
C18 C17 H17B 120.7 . . ?
C16 C17 H17B 120.7 . . ?
C17 C18 C19 123.5(13) . . ?
C17 C18 Br2 118.8(11) . . ?
C19 C18 Br2 117.7(10) . . ?
C20 C19 C18 118.0(12) . . ?
C20 C19 H19C 121.0 . . ?
C18 C19 H19C 121.0 . . ?
O4 C20 C19 125.0(11) . . ?
O4 C20 C21 114.6(11) . . ?
C19 C20 C21 120.4(12) . . ?
O3 C21 C16 123.5(11) . . ?
O3 C21 C20 116.8(11) . . ?
C16 C21 C20 119.8(12) . . ?
O4 C22 H22G 109.5 . . ?
O4 C22 H22H 109.5 . . ?
H22G C22 H22H 109.5 . . ?
O4 C22 H22I 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
O1X C1X H1XA 109.5 . . ?
O1X C1X H1XB 109.5 . . ?
H1XA C1X H1XB 109.5 . . ?
O1X C1X H1XC 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
C3X C2X O1X 125.3(13) . . ?
C3X C2X C7X 122.5(12) . . ?
O1X C2X C7X 112.1(11) . . ?
C2X C3X C4X 118.2(14) . . ?
C2X C3X H3XA 120.9 . . ?
C4X C3X H3XA 120.9 . . ?
C5X C4X C3X 122.2(14) . . ?
C5X C4X Br1X 119.8(11) . . ?
C3X C4X Br1X 117.9(12) . . ?
C4X C5X C6X 120.7(13) . . ?
C4X C5X H5XA 119.7 . . ?
C6X C5X H5XA 119.7 . . ?
C7X C6X C5X 118.4(13) . . ?
C7X C6X C8X 121.2(12) . . ?
C5X C6X C8X 120.0(12) . . ?
O2X C7X C6X 123.4(12) . . ?
O2X C7X C2X 119.2(11) . . ?
C6X C7X C2X 117.3(12) . . ?
N1X C8X C6X 123.7(12) . . ?
N1X C8X H8XA 118.2 . . ?
C6X C8X H8XA 118.2 . . ?
C10X C9X C14X 121.0(13) . . ?
C10X C9X N1X 123.6(13) . . ?
C14X C9X N1X 115.3(11) . . ?
C9X C10X C11X 118.3(15) . . ?
C9X C10X H10D 120.8 . . ?
C11X C10X H10D 120.8 . . ?
C12X C11X C10X 119.7(15) . . ?
C12X C11X H11G 120.2 . . ?
C10X C11X H11G 120.2 . . ?
C11X C12X C13X 120.5(16) . . ?
C11X C12X H12D 119.8 . . ?
C13X C12X H12D 119.8 . . ?
C14X C13X C12X 120.3(16) . . ?
C14X C13X H13D 119.9 . . ?
C12X C13X H13D 119.9 . . ?
C13X C14X C9X 120.2(13) . . ?
C13X C14X N2X 122.8(14) . . ?
C9X C14X N2X 117.0(12) . . ?
N2X C15X C16X 125.4(13) . . ?
N2X C15X H15C 117.3 . . ?
C16X C15X H15C 117.3 . . ?
C21X C16X C17X 118.9(12) . . ?
C21X C16X C15X 126.4(12) . . ?
C17X C16X C15X 114.7(12) . . ?
C18X C17X C16X 120.4(14) . . ?
C18X C17X H17C 119.8 . . ?
C16X C17X H17C 119.8 . . ?
C17X C18X C19X 122.4(14) . . ?
C17X C18X Br2X 119.9(13) . . ?
C19X C18X Br2X 117.6(11) . . ?
C20X C19X C18X 118.1(13) . . ?
C20X C19X H19D 121.0 . . ?
C18X C19X H19D 121.0 . . ?
C19X C20X O4X 124.5(12) . . ?
C19X C20X C21X 121.7(13) . . ?
O4X C20X C21X 113.7(11) . . ?
O3X C21X C16X 123.1(11) . . ?
O3X C21X C20X 118.4(12) . . ?
C16X C21X C20X 118.4(12) . . ?
O4X C22X H22D 109.5 . . ?
O4X C22X H22E 109.5 . . ?
H22D C22X H22E 109.5 . . ?
O4X C22X H22F 109.5 . . ?
H22D C22X H22F 109.5 . . ?
H22E C22X H22F 109.5 . . ?
O1Y C1Y H1YA 109.5 . . ?
O1Y C1Y H1YB 109.5 . . ?
H1YA C1Y H1YB 109.5 . . ?
O1Y C1Y H1YC 109.5 . . ?
H1YA C1Y H1YC 109.5 . . ?
H1YB C1Y H1YC 109.5 . . ?
O1Y C2Y C3Y 127.1(13) . . ?
O1Y C2Y C7Y 113.3(11) . . ?
C3Y C2Y C7Y 119.6(13) . . ?
C4Y C3Y C2Y 119.7(14) . . ?
C4Y C3Y H3YA 120.2 . . ?
C2Y C3Y H3YA 120.2 . . ?
C3Y C4Y C5Y 122.6(14) . . ?
C3Y C4Y Br1Y 118.2(12) . . ?
C5Y C4Y Br1Y 119.1(12) . . ?
C4Y C5Y C6Y 118.7(15) . . ?
C4Y C5Y H5YA 120.6 . . ?
C6Y C5Y H5YA 120.6 . . ?
C5Y C6Y C7Y 119.6(14) . . ?
C5Y C6Y C8Y 117.9(13) . . ?
C7Y C6Y C8Y 122.3(12) . . ?
O2Y C7Y C2Y 117.6(12) . . ?
O2Y C7Y C6Y 123.0(12) . . ?
C2Y C7Y C6Y 119.4(12) . . ?
N1Y C8Y C6Y 125.0(12) . . ?
N1Y C8Y H8YA 117.5 . . ?
C6Y C8Y H8YA 117.5 . . ?
C10Y C9Y C14Y 120.4(13) . . ?
C10Y C9Y N1Y 124.7(12) . . ?
C14Y C9Y N1Y 114.8(12) . . ?
C9Y C10Y C11Y 119.2(13) . . ?
C9Y C10Y H10B 120.4 . . ?
C11Y C10Y H10B 120.4 . . ?
C12Y C11Y C10Y 121.1(14) . . ?
C12Y C11Y H11A 119.4 . . ?
C10Y C11Y H11A 119.4 . . ?
C11Y C12Y C13Y 122.0(15) . . ?
C11Y C12Y H12C 119.0 . . ?
C13Y C12Y H12C 119.0 . . ?
C12Y C13Y C14Y 118.4(14) . . ?
C12Y C13Y H13C 120.8 . . ?
C14Y C13Y H13C 120.8 . . ?
C9Y C14Y N2Y 119.2(12) . . ?
C9Y C14Y C13Y 118.7(12) . . ?
N2Y C14Y C13Y 122.0(12) . . ?
N2Y C15Y C16Y 124.6(12) . . ?
N2Y C15Y H15A 117.7 . . ?
C16Y C15Y H15A 117.7 . . ?
C17Y C16Y C21Y 117.8(12) . . ?
C17Y C16Y C15Y 116.5(12) . . ?
C21Y C16Y C15Y 125.7(11) . . ?
C18Y C17Y C16Y 120.7(13) . . ?
C18Y C17Y H17A 119.6 . . ?
C16Y C17Y H17A 119.6 . . ?
C17Y C18Y C19Y 121.6(12) . . ?
C17Y C18Y Br2Y 119.6(11) . . ?
C19Y C18Y Br2Y 118.8(10) . . ?
C20Y C19Y C18Y 119.1(12) . . ?
C20Y C19Y H19B 120.5 . . ?
C18Y C19Y H19B 120.5 . . ?
O4Y C20Y C19Y 123.2(11) . . ?
O4Y C20Y C21Y 115.3(11) . . ?
C19Y C20Y C21Y 121.4(12) . . ?
O3Y C21Y C20Y 118.1(12) . . ?
O3Y C21Y C16Y 122.6(12) . . ?
C20Y C21Y C16Y 119.3(11) . . ?
O4Y C22Y H22A 109.5 . . ?
O4Y C22Y H22B 109.5 . . ?
H22A C22Y H22B 109.5 . . ?
O4Y C22Y H22C 109.5 . . ?
H22A C22Y H22C 109.5 . . ?
H22B C22Y H22C 109.5 . . ?
O1Z C1Z H1ZA 109.5 . . ?
O1Z C1Z H1ZB 109.5 . . ?
H1ZA C1Z H1ZB 109.5 . . ?
O1Z C1Z H1ZC 109.5 . . ?
H1ZA C1Z H1ZC 109.5 . . ?
H1ZB C1Z H1ZC 109.5 . . ?
C3Z C2Z O1Z 124.6(14) . . ?
C3Z C2Z C7Z 121.7(14) . . ?
O1Z C2Z C7Z 113.5(13) . . ?
C4Z C3Z C2Z 116.9(14) . . ?
C4Z C3Z H3ZA 121.5 . . ?
C2Z C3Z H3ZA 121.5 . . ?
C5Z C4Z C3Z 125.2(14) . . ?
C5Z C4Z Br1Z 117.9(12) . . ?
C3Z C4Z Br1Z 116.8(12) . . ?
C4Z C5Z C6Z 117.6(14) . . ?
C4Z C5Z H5ZA 121.2 . . ?
C6Z C5Z H5ZA 121.2 . . ?
C7Z C6Z C5Z 119.6(14) . . ?
C7Z C6Z C8Z 122.6(12) . . ?
C5Z C6Z C8Z 117.8(13) . . ?
O2Z C7Z C6Z 123.2(13) . . ?
O2Z C7Z C2Z 118.1(13) . . ?
C6Z C7Z C2Z 118.6(13) . . ?
N1Z C8Z C6Z 125.8(13) . . ?
N1Z C8Z H8ZA 117.1 . . ?
C6Z C8Z H8ZA 117.1 . . ?
C14Z C9Z N1Z 118.0(12) . . ?
C14Z C9Z C10Z 119.9(14) . . ?
N1Z C9Z C10Z 122.1(13) . . ?
C11Z C10Z C9Z 117.5(13) . . ?
C11Z C10Z H10A 121.2 . . ?
C9Z C10Z H10A 121.2 . . ?
C12Z C11Z C10Z 121.1(13) . . ?
C12Z C11Z H11F 119.4 . . ?
C10Z C11Z H11F 119.4 . . ?
C11Z C12Z C13Z 121.6(14) . . ?
C11Z C12Z H12A 119.2 . . ?
C13Z C12Z H12A 119.2 . . ?
C12Z C13Z C14Z 119.5(13) . . ?
C12Z C13Z H13B 120.2 . . ?
C14Z C13Z H13B 120.2 . . ?
C9Z C14Z C13Z 120.3(13) . . ?
C9Z C14Z N2Z 114.3(12) . . ?
C13Z C14Z N2Z 125.3(12) . . ?
N2Z C15Z C16Z 126.7(13) . . ?
N2Z C15Z H15B 116.7 . . ?
C16Z C15Z H15B 116.7 . . ?
C17Z C16Z C21Z 119.1(12) . . ?
C17Z C16Z C15Z 117.2(12) . . ?
C21Z C16Z C15Z 123.3(12) . . ?
C18Z C17Z C16Z 119.7(13) . . ?
C18Z C17Z H17D 120.1 . . ?
C16Z C17Z H17D 120.1 . . ?
C19Z C18Z C17Z 122.4(13) . . ?
C19Z C18Z Br2Z 117.3(10) . . ?
C17Z C18Z Br2Z 120.2(11) . . ?
C18Z C19Z C20Z 117.9(13) . . ?
C18Z C19Z H19A 121.1 . . ?
C20Z C19Z H19A 121.1 . . ?
C21Z C20Z O4Z 114.4(12) . . ?
C21Z C20Z C19Z 122.7(13) . . ?
O4Z C20Z C19Z 122.9(12) . . ?
O3Z C21Z C20Z 119.8(12) . . ?
O3Z C21Z C16Z 122.0(11) . . ?
C20Z C21Z C16Z 118.2(12) . . ?
O4Z C22Z H11C 109.5 . . ?
O4Z C22Z H11D 109.5 . . ?
H11C C22Z H11D 109.5 . . ?
O4Z C22Z H11E 109.5 . . ?
H11C C22Z H11E 109.5 . . ?
H11D C22Z H11E 109.5 . . ?
O15 C23 H23A 109.5 . . ?
O15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 O15 Nd1 129.9(10) . . ?
C23 O15 H15M 109.5 . . ?
Nd1 O15 H15M 100.1 . . ?
O16 C24 H24A 109.5 . . ?
O16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 O16 H16M 109.5 . . ?
O17 C25 H25A 109.5 . . ?
O17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 O17 H17M 109.5 . . ?
O18 C26 H26A 109.5 . . ?
O18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26 O18 H18M 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 O5 2.377(11) . ?
Nd1 O2 2.384(9) . ?
Nd1 O9 2.385(10) . ?
Nd1 O15 2.394(11) . ?
Nd1 O3 2.409(9) . ?
Nd1 O6 2.479(10) . ?
Nd1 O7 2.504(10) . ?
Nd1 O1 2.554(10) . ?
Nd1 O4 2.589(9) . ?
Nd1 N3 2.923(13) . ?
Nd1 Nd2 3.6602(13) . ?
Nd2 O3 2.356(8) . ?
Nd2 O2X 2.364(8) . ?
Nd2 O2 2.371(10) . ?
Nd2 O9 2.410(10) . ?
Nd2 O3X 2.420(9) . ?
Nd2 N2 2.522(11) . ?
Nd2 N1 2.544(10) . ?
Nd2 O1X 2.668(9) . ?
Nd2 O10 2.760(16) . ?
Nd2 Nd3 3.9372(16) . ?
Nd3 O2Y 2.333(9) . ?
Nd3 O2X 2.344(9) . ?
Nd3 O3Y 2.351(8) . ?
Nd3 O3X 2.373(9) . ?
Nd3 N2X 2.504(11) . ?
Nd3 N2Y 2.512(10) . ?
Nd3 N1Y 2.556(11) . ?
Nd3 N1X 2.559(10) . ?
Nd3 Nd4 3.9403(16) . ?
Nd4 O3Z 2.380(9) . ?
Nd4 O2Z 2.380(10) . ?
Nd4 O2Y 2.384(8) . ?
Nd4 O3Y 2.439(8) . ?
Nd4 O12Z 2.472(11) . ?
Nd4 N2Z 2.508(11) . ?
Nd4 N1Z 2.522(11) . ?
Nd4 O13Z 2.627(12) . ?
Nd4 O1Y 2.727(9) . ?
Nd4 N5Z 3.000(14) . ?
Nd4 Nd5 3.7443(14) . ?
Nd5 O5Z 2.392(13) . ?
Nd5 O2Z 2.404(10) . ?
Nd5 O3Z 2.414(9) . ?
Nd5 O12Z 2.460(11) . ?
Nd5 O6Z 2.489(12) . ?
Nd5 O7Z 2.520(12) . ?
Nd5 O9Z 2.541(10) . ?
Nd5 O10Z 2.545(11) . ?
Nd5 O4Z 2.625(9) . ?
Nd5 O1Z 2.646(10) . ?
Nd5 N3Z 2.966(13) . ?
Nd5 N4Z 2.971(14) . ?
Br1 C4 1.903(18) . ?
Br2 C18 1.913(13) . ?
Br1X C4X 1.916(14) . ?
Br2X C18X 1.914(14) . ?
Br1Y C4Y 1.922(14) . ?
Br2Y C18Y 1.901(13) . ?
Br1Z C4Z 1.939(15) . ?
Br2Z C18Z 1.912(13) . ?
N1 C8 1.297(18) . ?
N1 C9 1.424(17) . ?
N2 C15 1.292(17) . ?
N2 C14 1.432(16) . ?
N3 O8 1.188(16) . ?
N3 O7 1.255(17) . ?
N3 O6 1.303(17) . ?
N4 O11 1.189(18) . ?
N4 O10 1.249(18) . ?
N4 O9 1.321(15) . ?
O1 C2 1.404(17) . ?
O1 C1 1.432(18) . ?
O2 C7 1.332(16) . ?
O3 C21 1.340(15) . ?
O4 C20 1.366(16) . ?
O4 C22 1.435(16) . ?
O5 H5A 0.8200 . ?
N1X C8X 1.275(17) . ?
N1X C9X 1.409(17) . ?
N2X C15X 1.282(17) . ?
N2X C14X 1.433(18) . ?
O1X C2X 1.390(15) . ?
O1X C1X 1.435(16) . ?
O2X C7X 1.315(15) . ?
O3X C21X 1.350(15) . ?
O4X C20X 1.375(16) . ?
O4X C22X 1.448(16) . ?
N1Y C8Y 1.300(17) . ?
N1Y C9Y 1.412(17) . ?
N2Y C15Y 1.271(16) . ?
N2Y C14Y 1.424(16) . ?
O1Y C2Y 1.367(16) . ?
O1Y C1Y 1.437(18) . ?
O2Y C7Y 1.352(16) . ?
O3Y C21Y 1.346(15) . ?
O4Y C20Y 1.350(15) . ?
O4Y C22Y 1.449(16) . ?
N1Z C8Z 1.274(17) . ?
N1Z C9Z 1.426(18) . ?
N2Z C15Z 1.300(16) . ?
N2Z C14Z 1.440(17) . ?
N3Z O8Z 1.213(16) . ?
N3Z O7Z 1.261(16) . ?
N3Z O6Z 1.270(17) . ?
N4Z O11Z 1.230(16) . ?
N4Z O9Z 1.242(16) . ?
N4Z O10Z 1.289(16) . ?
N5Z O14Z 1.247(17) . ?
N5Z O13Z 1.255(17) . ?
N5Z O12Z 1.279(16) . ?
O1Z C2Z 1.385(18) . ?
O1Z C1Z 1.43(2) . ?
O2Z C7Z 1.328(17) . ?
O3Z C21Z 1.330(15) . ?
O4Z C20Z 1.392(17) . ?
O4Z C22Z 1.404(16) . ?
O5Z H5Z1 0.8200 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.37(2) . ?
C2 C7 1.41(2) . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(2) . ?
C5 C6 1.39(2) . ?
C5 H5B 0.9300 . ?
C6 C7 1.42(2) . ?
C6 C8 1.44(2) . ?
C8 H8A 0.9300 . ?
C9 C14 1.383(18) . ?
C9 C10 1.408(18) . ?
C10 C11 1.37(2) . ?
C10 H10C 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11B 0.9300 . ?
C12 C13 1.367(19) . ?
C12 H12B 0.9300 . ?
C13 C14 1.416(19) . ?
C13 H13A 0.9300 . ?
C15 C16 1.449(18) . ?
C15 H15D 0.9300 . ?
C16 C21 1.384(18) . ?
C16 C17 1.427(18) . ?
C17 C18 1.349(19) . ?
C17 H17B 0.9300 . ?
C18 C19 1.41(2) . ?
C19 C20 1.378(19) . ?
C19 H19C 0.9300 . ?
C20 C21 1.427(18) . ?
C22 H22G 0.9600 . ?
C22 H22H 0.9600 . ?
C22 H22I 0.9600 . ?
C1X H1XA 0.9600 . ?
C1X H1XB 0.9600 . ?
C1X H1XC 0.9600 . ?
C2X C3X 1.356(19) . ?
C2X C7X 1.410(19) . ?
C3X C4X 1.39(2) . ?
C3X H3XA 0.9300 . ?
C4X C5X 1.32(2) . ?
C5X C6X 1.427(19) . ?
C5X H5XA 0.9300 . ?
C6X C7X 1.406(18) . ?
C6X C8X 1.48(2) . ?
C8X H8XA 0.9300 . ?
C9X C10X 1.37(2) . ?
C9X C14X 1.40(2) . ?
C10X C11X 1.45(2) . ?
C10X H10D 0.9300 . ?
C11X C12X 1.37(2) . ?
C11X H11G 0.9300 . ?
C12X C13X 1.40(2) . ?
C12X H12D 0.9300 . ?
C13X C14X 1.37(2) . ?
C13X H13D 0.9300 . ?
C15X C16X 1.460(19) . ?
C15X H15C 0.9300 . ?
C16X C21X 1.391(19) . ?
C16X C17X 1.43(2) . ?
C17X C18X 1.31(2) . ?
C17X H17C 0.9300 . ?
C18X C19X 1.41(2) . ?
C19X C20X 1.365(19) . ?
C19X H19D 0.9300 . ?
C20X C21X 1.414(18) . ?
C22X H22D 0.9600 . ?
C22X H22E 0.9600 . ?
C22X H22F 0.9600 . ?
C1Y H1YA 0.9600 . ?
C1Y H1YB 0.9600 . ?
C1Y H1YC 0.9600 . ?
C2Y C3Y 1.373(19) . ?
C2Y C7Y 1.398(19) . ?
C3Y C4Y 1.35(2) . ?
C3Y H3YA 0.9300 . ?
C4Y C5Y 1.37(2) . ?
C5Y C6Y 1.377(19) . ?
C5Y H5YA 0.9300 . ?
C6Y C7Y 1.40(2) . ?
C6Y C8Y 1.45(2) . ?
C8Y H8YA 0.9300 . ?
C9Y C10Y 1.386(19) . ?
C9Y C14Y 1.390(18) . ?
C10Y C11Y 1.40(2) . ?
C10Y H10B 0.9300 . ?
C11Y C12Y 1.32(2) . ?
C11Y H11A 0.9300 . ?
C12Y C13Y 1.39(2) . ?
C12Y H12C 0.9300 . ?
C13Y C14Y 1.43(2) . ?
C13Y H13C 0.9300 . ?
C15Y C16Y 1.446(18) . ?
C15Y H15A 0.9300 . ?
C16Y C17Y 1.423(18) . ?
C16Y C21Y 1.433(19) . ?
C17Y C18Y 1.355(19) . ?
C17Y H17A 0.9300 . ?
C18Y C19Y 1.395(19) . ?
C19Y C20Y 1.385(17) . ?
C19Y H19B 0.9300 . ?
C20Y C21Y 1.388(18) . ?
C22Y H22A 0.9600 . ?
C22Y H22B 0.9600 . ?
C22Y H22C 0.9600 . ?
C1Z H1ZA 0.9600 . ?
C1Z H1ZB 0.9600 . ?
C1Z H1ZC 0.9600 . ?
C2Z C3Z 1.38(2) . ?
C2Z C7Z 1.40(2) . ?
C3Z C4Z 1.37(2) . ?
C3Z H3ZA 0.9300 . ?
C4Z C5Z 1.35(2) . ?
C5Z C6Z 1.425(19) . ?
C5Z H5ZA 0.9300 . ?
C6Z C7Z 1.40(2) . ?
C6Z C8Z 1.44(2) . ?
C8Z H8ZA 0.9300 . ?
C9Z C14Z 1.372(19) . ?
C9Z C10Z 1.436(19) . ?
C10Z C11Z 1.39(2) . ?
C10Z H10A 0.9300 . ?
C11Z C12Z 1.36(2) . ?
C11Z H11F 0.9300 . ?
C12Z C13Z 1.365(19) . ?
C12Z H12A 0.9300 . ?
C13Z C14Z 1.39(2) . ?
C13Z H13B 0.9300 . ?
C15Z C16Z 1.450(19) . ?
C15Z H15B 0.9300 . ?
C16Z C17Z 1.396(18) . ?
C16Z C21Z 1.439(19) . ?
C17Z C18Z 1.374(19) . ?
C17Z H17D 0.9300 . ?
C18Z C19Z 1.36(2) . ?
C19Z C20Z 1.405(19) . ?
C19Z H19A 0.9300 . ?
C20Z C21Z 1.360(18) . ?
C22Z H11C 0.9600 . ?
C22Z H11D 0.9600 . ?
C22Z H11E 0.9600 . ?
C23 O15 1.44(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O15 H15M 0.8200 . ?
C24 O16 1.43(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O16 H16M 0.8200 . ?
C25 O17 1.44(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O17 H17M 0.8200 . ?
C26 O18 1.37(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O18 H18M 0.8200 . ?
