#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324672.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_4324672
loop_
_publ_author_name
'Atsushi Kobayashi'
'Yui Suzuki'
'Tadashi Ohba'
'Shin-ichiro Noro'
'Ho-Chol Chang'
'Masako Kato'
_publ_contact_author_email       akoba@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Atsushi Kobayashi'
_publ_contact_author_phone       +81-11-706-3819
_publ_section_title
;
 Ln-Co-Based Rock-Salt-Type Porous Coordination Polymers: Vapor Response
 Controlled by Changing the Lanthanide Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2061
_journal_page_last               2063
_journal_paper_doi               10.1021/ic102361d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C36 H18 Co N6 Nd O12 '
_chemical_formula_sum            'C36 H18 Co N6 Nd O12'
_chemical_formula_weight         929.74
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.1481(10)
_cell_length_b                   18.1481(10)
_cell_length_c                   18.1481(10)
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5977.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11891
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1836.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_number_parameters     31
_refine_ls_number_reflns         399
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2409
_reflns_number_gt                399
_reflns_number_total             399
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic102361d_si_002_3.cif
_cod_data_source_block           '__Nd[Co(dcbpy)3]'
_cod_original_formula_sum        'C36 H18 Co N6 Nd O12 '
_cod_database_code               4324672
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 +X,+Y,-Z
5 +Y,+Z,-X
6 +Z,+X,-Y
7 +Y,-Z,-X
8 +Z,-X,-Y
9 -Z,+X,-Y
10 -X,+Y,-Z
11 -Y,+Z,-X
12 +X,-Y,-Z
13 +Y,+X,+Z
14 +Z,+Y,+X
15 +X,+Z,+Y
16 +Y,+X,-Z
17 +Z,+Y,-X
18 +X,+Z,-Y
19 -Z,+Y,-X
20 -X,+Z,-Y
21 +X,-Z,-Y
22 +Y,-X,-Z
23 +Z,-Y,-X
24 -Y,+X,-Z
25 -X,-Y,-Z
26 -Y,-Z,-X
27 -Z,-X,-Y
28 -X,-Y,+Z
29 -Y,-Z,+X
30 -Z,-X,+Y
31 -Y,+Z,+X
32 -Z,+X,+Y
33 +Z,-X,+Y
34 +X,-Y,+Z
35 +Y,-Z,+X
36 -X,+Y,+Z
37 -Y,-X,-Z
38 -Z,-Y,-X
39 -X,-Z,-Y
40 -Y,-X,+Z
41 -Z,-Y,+X
42 -X,-Z,+Y
43 +Z,-Y,+X
44 +X,-Z,+Y
45 -X,+Z,+Y
46 -Y,+X,+Z
47 -Z,+Y,+X
48 +Y,-X,+Z
49 +X,1/2+Y,1/2+Z
50 +Y,1/2+Z,1/2+X
51 +Z,1/2+X,1/2+Y
52 +X,1/2+Y,1/2-Z
53 +Y,1/2+Z,1/2-X
54 +Z,1/2+X,1/2-Y
55 +Y,1/2-Z,1/2-X
56 +Z,1/2-X,1/2-Y
57 -Z,1/2+X,1/2-Y
58 -X,1/2+Y,1/2-Z
59 -Y,1/2+Z,1/2-X
60 +X,1/2-Y,1/2-Z
61 +Y,1/2+X,1/2+Z
62 +Z,1/2+Y,1/2+X
63 +X,1/2+Z,1/2+Y
64 +Y,1/2+X,1/2-Z
65 +Z,1/2+Y,1/2-X
66 +X,1/2+Z,1/2-Y
67 -Z,1/2+Y,1/2-X
68 -X,1/2+Z,1/2-Y
69 +X,1/2-Z,1/2-Y
70 +Y,1/2-X,1/2-Z
71 +Z,1/2-Y,1/2-X
72 -Y,1/2+X,1/2-Z
73 -X,1/2-Y,1/2-Z
74 -Y,1/2-Z,1/2-X
75 -Z,1/2-X,1/2-Y
76 -X,1/2-Y,1/2+Z
77 -Y,1/2-Z,1/2+X
78 -Z,1/2-X,1/2+Y
79 -Y,1/2+Z,1/2+X
80 -Z,1/2+X,1/2+Y
81 +Z,1/2-X,1/2+Y
82 +X,1/2-Y,1/2+Z
83 +Y,1/2-Z,1/2+X
84 -X,1/2+Y,1/2+Z
85 -Y,1/2-X,1/2-Z
86 -Z,1/2-Y,1/2-X
87 -X,1/2-Z,1/2-Y
88 -Y,1/2-X,1/2+Z
89 -Z,1/2-Y,1/2+X
90 -X,1/2-Z,1/2+Y
91 +Z,1/2-Y,1/2+X
92 +X,1/2-Z,1/2+Y
93 -X,1/2+Z,1/2+Y
94 -Y,1/2+X,1/2+Z
95 -Z,1/2+Y,1/2+X
96 +Y,1/2-X,1/2+Z
97 1/2+X,+Y,1/2+Z
98 1/2+Y,+Z,1/2+X
99 1/2+Z,+X,1/2+Y
100 1/2+X,+Y,1/2-Z
101 1/2+Y,+Z,1/2-X
102 1/2+Z,+X,1/2-Y
103 1/2+Y,-Z,1/2-X
104 1/2+Z,-X,1/2-Y
105 1/2-Z,+X,1/2-Y
106 1/2-X,+Y,1/2-Z
107 1/2-Y,+Z,1/2-X
108 1/2+X,-Y,1/2-Z
109 1/2+Y,+X,1/2+Z
110 1/2+Z,+Y,1/2+X
111 1/2+X,+Z,1/2+Y
112 1/2+Y,+X,1/2-Z
113 1/2+Z,+Y,1/2-X
114 1/2+X,+Z,1/2-Y
115 1/2-Z,+Y,1/2-X
116 1/2-X,+Z,1/2-Y
117 1/2+X,-Z,1/2-Y
118 1/2+Y,-X,1/2-Z
119 1/2+Z,-Y,1/2-X
120 1/2-Y,+X,1/2-Z
121 1/2-X,-Y,1/2-Z
122 1/2-Y,-Z,1/2-X
123 1/2-Z,-X,1/2-Y
124 1/2-X,-Y,1/2+Z
125 1/2-Y,-Z,1/2+X
126 1/2-Z,-X,1/2+Y
127 1/2-Y,+Z,1/2+X
128 1/2-Z,+X,1/2+Y
129 1/2+Z,-X,1/2+Y
130 1/2+X,-Y,1/2+Z
131 1/2+Y,-Z,1/2+X
132 1/2-X,+Y,1/2+Z
133 1/2-Y,-X,1/2-Z
134 1/2-Z,-Y,1/2-X
135 1/2-X,-Z,1/2-Y
136 1/2-Y,-X,1/2+Z
137 1/2-Z,-Y,1/2+X
138 1/2-X,-Z,1/2+Y
139 1/2+Z,-Y,1/2+X
140 1/2+X,-Z,1/2+Y
141 1/2-X,+Z,1/2+Y
142 1/2-Y,+X,1/2+Z
143 1/2-Z,+Y,1/2+X
144 1/2+Y,-X,1/2+Z
145 1/2+X,1/2+Y,+Z
146 1/2+Y,1/2+Z,+X
147 1/2+Z,1/2+X,+Y
148 1/2+X,1/2+Y,-Z
149 1/2+Y,1/2+Z,-X
150 1/2+Z,1/2+X,-Y
151 1/2+Y,1/2-Z,-X
152 1/2+Z,1/2-X,-Y
153 1/2-Z,1/2+X,-Y
154 1/2-X,1/2+Y,-Z
155 1/2-Y,1/2+Z,-X
156 1/2+X,1/2-Y,-Z
157 1/2+Y,1/2+X,+Z
158 1/2+Z,1/2+Y,+X
159 1/2+X,1/2+Z,+Y
160 1/2+Y,1/2+X,-Z
161 1/2+Z,1/2+Y,-X
162 1/2+X,1/2+Z,-Y
163 1/2-Z,1/2+Y,-X
164 1/2-X,1/2+Z,-Y
165 1/2+X,1/2-Z,-Y
166 1/2+Y,1/2-X,-Z
167 1/2+Z,1/2-Y,-X
168 1/2-Y,1/2+X,-Z
169 1/2-X,1/2-Y,-Z
170 1/2-Y,1/2-Z,-X
171 1/2-Z,1/2-X,-Y
172 1/2-X,1/2-Y,+Z
173 1/2-Y,1/2-Z,+X
174 1/2-Z,1/2-X,+Y
175 1/2-Y,1/2+Z,+X
176 1/2-Z,1/2+X,+Y
177 1/2+Z,1/2-X,+Y
178 1/2+X,1/2-Y,+Z
179 1/2+Y,1/2-Z,+X
180 1/2-X,1/2+Y,+Z
181 1/2-Y,1/2-X,-Z
182 1/2-Z,1/2-Y,-X
183 1/2-X,1/2-Z,-Y
184 1/2-Y,1/2-X,+Z
185 1/2-Z,1/2-Y,+X
186 1/2-X,1/2-Z,+Y
187 1/2+Z,1/2-Y,+X
188 1/2+X,1/2-Z,+Y
189 1/2-X,1/2+Z,+Y
190 1/2-Y,1/2+X,+Z
191 1/2-Z,1/2+Y,+X
192 1/2+Y,1/2-X,+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
Nd(1) Nd 0.0000 0.0000 0.0000 0.0258(7) Uani 1.00 48 d S
Co(2) Co 0.5000 0.0000 0.0000 0.0220(10) Uani 1.00 48 d S
O(1) O 0.1298(12) -0.0568(12) 0.0000 0.131(8) Uani 0.50 2 d SP
N(1) N 0.3956(8) 0.0000 0.0000 0.069(4) Uani 1.00 8 d S
C(1) C 0.1625(19) 0.0000 0.0000 0.091(8) Uani 1.00 8 d S
C(2) C 0.2505(14) 0.0000 0.0000 0.083(11) Uani 1.00 8 d S
C(3) C 0.273(2) 0.062(2) 0.0000 0.109(8) Uani 0.50 2 d SP
C(4) C 0.3527(17) 0.058(2) 0.0000 0.160(19) Uani 0.50 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Co Co 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Nd Nd -0.194 3.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Nd(1) O(1) 111.5(4) yes . 2_555
O(1) Nd(1) O(1) 111.5(6) yes . 3_555
O(1) Nd(1) O(1) 111.5(4) yes . 5_555
O(1) Nd(1) O(1) 111.5(6) yes . 6_555
O(1) Nd(1) O(1) 68.5(6) yes . 8_555
O(1) Nd(1) O(1) 132.7(6) yes . 10_555
O(1) Nd(1) O(1) 68.5(4) yes . 11_555
O(1) Nd(1) O(1) 47.3(6) yes . 12_555
O(1) Nd(1) O(1) 137.3(6) yes . 13_555
O(1) Nd(1) O(1) 80.8(5) yes . 14_555
O(1) Nd(1) O(1) 32.9(5) yes . 15_555
O(1) Nd(1) O(1) 80.8(5) yes . 17_555
O(1) Nd(1) O(1) 32.9(5) yes . 18_555
O(1) Nd(1) O(1) 147.1(5) yes . 20_555
O(1) Nd(1) O(1) 90.0(6) yes . 22_555
O(1) Nd(1) O(1) 99.2(5) yes . 23_555
O(1) Nd(1) O(1) 90.0(6) yes . 24_555
O(1) Nd(1) O(1) 0(359) yes . 25_555
O(1) Nd(1) O(1) 68.5(4) yes . 29_555
O(1) Nd(1) O(1) 68.5(6) yes . 30_555
O(1) Nd(1) O(1) 42.7(6) yes . 37_555
O(1) Nd(1) O(1) 99.2(5) yes . 41_555
O(1) Nd(1) O(1) 147.1(5) yes . 42_555
O(1) Nd(1) O(1) 111.5(5) yes 2_555 3_555
O(1) Nd(1) O(1) 132.7(6) yes 2_555 5_555
O(1) Nd(1) O(1) 68.5(5) yes 2_555 6_555
O(1) Nd(1) O(1) 68.5(5) yes 2_555 8_555
O(1) Nd(1) O(1) 68.5(4) yes 2_555 10_555
O(1) Nd(1) O(1) 0(359) yes 2_555 11_555
O(1) Nd(1) O(1) 111.5(4) yes 2_555 12_555
O(1) Nd(1) O(1) 80.8(5) yes 2_555 13_555
O(1) Nd(1) O(1) 32.9(6) yes 2_555 14_555
O(1) Nd(1) O(1) 137.3(4) yes 2_555 15_555
O(1) Nd(1) O(1) 147.1(6) yes 2_555 17_555
O(1) Nd(1) O(1) 90.0(4) yes 2_555 18_555
O(1) Nd(1) O(1) 42.7(4) yes 2_555 20_555
O(1) Nd(1) O(1) 80.8(5) yes 2_555 22_555
O(1) Nd(1) O(1) 147.1(6) yes 2_555 23_555
O(1) Nd(1) O(1) 99.2(5) yes 2_555 24_555
O(1) Nd(1) O(1) 68.5(4) yes 2_555 25_555
O(1) Nd(1) O(1) 47.3(6) yes 2_555 29_555
O(1) Nd(1) O(1) 111.5(5) yes 2_555 30_555
O(1) Nd(1) O(1) 99.2(5) yes 2_555 37_555
O(1) Nd(1) O(1) 32.9(6) yes 2_555 41_555
O(1) Nd(1) O(1) 90.0(4) yes 2_555 42_555
O(1) Nd(1) O(1) 68.5(5) yes 3_555 5_555
O(1) Nd(1) O(1) 47.3(2) yes 3_555 6_555
O(1) Nd(1) O(1) 0(359) yes 3_555 8_555
O(1) Nd(1) O(1) 111.5(6) yes 3_555 10_555
O(1) Nd(1) O(1) 68.5(5) yes 3_555 11_555
O(1) Nd(1) O(1) 68.5(6) yes 3_555 12_555
O(1) Nd(1) O(1) 32.9(5) yes 3_555 13_555
O(1) Nd(1) O(1) 137.3(4) yes 3_555 14_555
O(1) Nd(1) O(1) 80.8(6) yes 3_555 15_555
O(1) Nd(1) O(1) 90.0(4) yes 3_555 17_555
O(1) Nd(1) O(1) 99.2(6) yes 3_555 18_555
O(1) Nd(1) O(1) 99.2(6) yes 3_555 20_555
O(1) Nd(1) O(1) 147.1(5) yes 3_555 22_555
O(1) Nd(1) O(1) 42.7(4) yes 3_555 23_555
O(1) Nd(1) O(1) 32.9(5) yes 3_555 24_555
O(1) Nd(1) O(1) 68.5(6) yes 3_555 25_555
O(1) Nd(1) O(1) 111.5(5) yes 3_555 29_555
O(1) Nd(1) O(1) 132.7(2) yes 3_555 30_555
O(1) Nd(1) O(1) 147.1(5) yes 3_555 37_555
O(1) Nd(1) O(1) 90.0(4) yes 3_555 41_555
O(1) Nd(1) O(1) 80.8(6) yes 3_555 42_555
O(1) Nd(1) O(1) 111.5(5) yes 5_555 6_555
O(1) Nd(1) O(1) 111.5(5) yes 5_555 8_555
O(1) Nd(1) O(1) 68.5(4) yes 5_555 10_555
O(1) Nd(1) O(1) 47.3(6) yes 5_555 11_555
O(1) Nd(1) O(1) 111.5(4) yes 5_555 12_555
O(1) Nd(1) O(1) 80.8(5) yes 5_555 13_555
O(1) Nd(1) O(1) 147.1(6) yes 5_555 14_555
O(1) Nd(1) O(1) 90.0(4) yes 5_555 15_555
O(1) Nd(1) O(1) 32.9(6) yes 5_555 17_555
O(1) Nd(1) O(1) 137.3(4) yes 5_555 18_555
O(1) Nd(1) O(1) 90.0(4) yes 5_555 20_555
O(1) Nd(1) O(1) 80.8(5) yes 5_555 22_555
O(1) Nd(1) O(1) 32.9(6) yes 5_555 23_555
O(1) Nd(1) O(1) 99.2(5) yes 5_555 24_555
O(1) Nd(1) O(1) 68.5(4) yes 5_555 25_555
O(1) Nd(1) O(1) 180.0(9) yes 5_555 29_555
O(1) Nd(1) O(1) 68.5(5) yes 5_555 30_555
O(1) Nd(1) O(1) 99.2(5) yes 5_555 37_555
O(1) Nd(1) O(1) 147.1(6) yes 5_555 41_555
O(1) Nd(1) O(1) 42.7(4) yes 5_555 42_555
O(1) Nd(1) O(1) 132.7(2) yes 6_555 8_555
O(1) Nd(1) O(1) 111.5(6) yes 6_555 10_555
O(1) Nd(1) O(1) 111.5(5) yes 6_555 11_555
O(1) Nd(1) O(1) 68.5(6) yes 6_555 12_555
O(1) Nd(1) O(1) 32.9(5) yes 6_555 13_555
O(1) Nd(1) O(1) 90.0(4) yes 6_555 14_555
O(1) Nd(1) O(1) 99.2(6) yes 6_555 15_555
O(1) Nd(1) O(1) 137.3(4) yes 6_555 17_555
O(1) Nd(1) O(1) 80.8(6) yes 6_555 18_555
O(1) Nd(1) O(1) 80.8(6) yes 6_555 20_555
O(1) Nd(1) O(1) 147.1(5) yes 6_555 22_555
O(1) Nd(1) O(1) 90.0(4) yes 6_555 23_555
O(1) Nd(1) O(1) 32.9(5) yes 6_555 24_555
O(1) Nd(1) O(1) 68.5(6) yes 6_555 25_555
O(1) Nd(1) O(1) 68.5(5) yes 6_555 29_555
O(1) Nd(1) O(1) 180.0(7) yes 6_555 30_555
O(1) Nd(1) O(1) 147.1(5) yes 6_555 37_555
O(1) Nd(1) O(1) 42.7(4) yes 6_555 41_555
O(1) Nd(1) O(1) 99.2(6) yes 6_555 42_555
O(1) Nd(1) O(1) 68.5(6) yes 8_555 10_555
O(1) Nd(1) O(1) 111.5(5) yes 8_555 11_555
O(1) Nd(1) O(1) 111.5(6) yes 8_555 12_555
O(1) Nd(1) O(1) 147.1(5) yes 8_555 13_555
O(1) Nd(1) O(1) 42.7(4) yes 8_555 14_555
O(1) Nd(1) O(1) 99.2(6) yes 8_555 15_555
O(1) Nd(1) O(1) 90.0(4) yes 8_555 17_555
O(1) Nd(1) O(1) 80.8(6) yes 8_555 18_555
O(1) Nd(1) O(1) 80.8(6) yes 8_555 20_555
O(1) Nd(1) O(1) 32.9(5) yes 8_555 22_555
O(1) Nd(1) O(1) 137.3(4) yes 8_555 23_555
O(1) Nd(1) O(1) 147.1(5) yes 8_555 24_555
O(1) Nd(1) O(1) 111.5(6) yes 8_555 25_555
O(1) Nd(1) O(1) 68.5(5) yes 8_555 29_555
O(1) Nd(1) O(1) 47.3(2) yes 8_555 30_555
O(1) Nd(1) O(1) 32.9(5) yes 8_555 37_555
O(1) Nd(1) O(1) 90.0(4) yes 8_555 41_555
O(1) Nd(1) O(1) 99.2(6) yes 8_555 42_555
O(1) Nd(1) O(1) 111.5(4) yes 10_555 11_555
O(1) Nd(1) O(1) 0(359) yes 10_555 12_555
O(1) Nd(1) O(1) 90.0(6) yes 10_555 13_555
O(1) Nd(1) O(1) 80.8(5) yes 10_555 14_555
O(1) Nd(1) O(1) 147.1(5) yes 10_555 15_555
O(1) Nd(1) O(1) 80.8(5) yes 10_555 17_555
O(1) Nd(1) O(1) 147.1(5) yes 10_555 18_555
O(1) Nd(1) O(1) 32.9(5) yes 10_555 20_555
O(1) Nd(1) O(1) 42.7(6) yes 10_555 22_555
O(1) Nd(1) O(1) 99.2(5) yes 10_555 23_555
O(1) Nd(1) O(1) 137.3(6) yes 10_555 24_555
O(1) Nd(1) O(1) 47.3(6) yes 10_555 25_555
O(1) Nd(1) O(1) 111.5(4) yes 10_555 29_555
O(1) Nd(1) O(1) 68.5(6) yes 10_555 30_555
O(1) Nd(1) O(1) 90.0(6) yes 10_555 37_555
O(1) Nd(1) O(1) 99.2(5) yes 10_555 41_555
O(1) Nd(1) O(1) 32.9(5) yes 10_555 42_555
O(1) Nd(1) O(1) 68.5(4) yes 11_555 12_555
O(1) Nd(1) O(1) 99.2(5) yes 11_555 13_555
O(1) Nd(1) O(1) 147.1(6) yes 11_555 14_555
O(1) Nd(1) O(1) 42.7(4) yes 11_555 15_555
O(1) Nd(1) O(1) 32.9(6) yes 11_555 17_555
O(1) Nd(1) O(1) 90.0(4) yes 11_555 18_555
O(1) Nd(1) O(1) 137.3(4) yes 11_555 20_555
O(1) Nd(1) O(1) 99.2(5) yes 11_555 22_555
O(1) Nd(1) O(1) 32.9(6) yes 11_555 23_555
O(1) Nd(1) O(1) 80.8(5) yes 11_555 24_555
O(1) Nd(1) O(1) 111.5(4) yes 11_555 25_555
O(1) Nd(1) O(1) 132.7(6) yes 11_555 29_555
O(1) Nd(1) O(1) 68.5(5) yes 11_555 30_555
O(1) Nd(1) O(1) 80.8(5) yes 11_555 37_555
O(1) Nd(1) O(1) 147.1(6) yes 11_555 41_555
O(1) Nd(1) O(1) 90.0(4) yes 11_555 42_555
O(1) Nd(1) O(1) 90.0(6) yes 12_555 13_555
O(1) Nd(1) O(1) 99.2(5) yes 12_555 14_555
O(1) Nd(1) O(1) 32.9(5) yes 12_555 15_555
O(1) Nd(1) O(1) 99.2(5) yes 12_555 17_555
O(1) Nd(1) O(1) 32.9(5) yes 12_555 18_555
O(1) Nd(1) O(1) 147.1(5) yes 12_555 20_555
O(1) Nd(1) O(1) 137.3(6) yes 12_555 22_555
O(1) Nd(1) O(1) 80.8(5) yes 12_555 23_555
O(1) Nd(1) O(1) 42.7(6) yes 12_555 24_555
O(1) Nd(1) O(1) 132.7(6) yes 12_555 25_555
O(1) Nd(1) O(1) 68.5(4) yes 12_555 29_555
O(1) Nd(1) O(1) 111.5(6) yes 12_555 30_555
O(1) Nd(1) O(1) 90.0(6) yes 12_555 37_555
O(1) Nd(1) O(1) 80.8(5) yes 12_555 41_555
O(1) Nd(1) O(1) 147.1(5) yes 12_555 42_555
O(1) Nd(1) O(1) 111.5(4) yes 13_555 14_555
O(1) Nd(1) O(1) 111.5(6) yes 13_555 15_555
O(1) Nd(1) O(1) 111.5(4) yes 13_555 17_555
O(1) Nd(1) O(1) 111.5(6) yes 13_555 18_555
O(1) Nd(1) O(1) 68.5(6) yes 13_555 20_555
O(1) Nd(1) O(1) 132.7(6) yes 13_555 22_555
O(1) Nd(1) O(1) 68.5(4) yes 13_555 23_555
O(1) Nd(1) O(1) 47.3(6) yes 13_555 24_555
O(1) Nd(1) O(1) 42.7(6) yes 13_555 25_555
O(1) Nd(1) O(1) 99.2(5) yes 13_555 29_555
O(1) Nd(1) O(1) 147.1(5) yes 13_555 30_555
O(1) Nd(1) O(1) 0(359) yes 13_555 37_555
O(1) Nd(1) O(1) 68.5(4) yes 13_555 41_555
O(1) Nd(1) O(1) 68.5(6) yes 13_555 42_555
O(1) Nd(1) O(1) 111.5(5) yes 14_555 15_555
O(1) Nd(1) O(1) 132.7(6) yes 14_555 17_555
O(1) Nd(1) O(1) 68.5(5) yes 14_555 18_555
O(1) Nd(1) O(1) 68.5(5) yes 14_555 20_555
O(1) Nd(1) O(1) 68.5(4) yes 14_555 22_555
O(1) Nd(1) O(1) 0(359) yes 14_555 23_555
O(1) Nd(1) O(1) 111.5(4) yes 14_555 24_555
O(1) Nd(1) O(1) 99.2(5) yes 14_555 25_555
O(1) Nd(1) O(1) 32.9(6) yes 14_555 29_555
O(1) Nd(1) O(1) 90.0(4) yes 14_555 30_555
O(1) Nd(1) O(1) 68.5(4) yes 14_555 37_555
O(1) Nd(1) O(1) 47.3(6) yes 14_555 41_555
O(1) Nd(1) O(1) 111.5(5) yes 14_555 42_555
O(1) Nd(1) O(1) 68.5(5) yes 15_555 17_555
O(1) Nd(1) O(1) 47.3(2) yes 15_555 18_555
O(1) Nd(1) O(1) 0(359) yes 15_555 20_555
O(1) Nd(1) O(1) 111.5(6) yes 15_555 22_555
O(1) Nd(1) O(1) 68.5(5) yes 15_555 23_555
O(1) Nd(1) O(1) 68.5(6) yes 15_555 24_555
O(1) Nd(1) O(1) 147.1(5) yes 15_555 25_555
O(1) Nd(1) O(1) 90.0(4) yes 15_555 29_555
O(1) Nd(1) O(1) 80.8(6) yes 15_555 30_555
O(1) Nd(1) O(1) 68.5(6) yes 15_555 37_555
O(1) Nd(1) O(1) 111.5(5) yes 15_555 41_555
O(1) Nd(1) O(1) 132.7(2) yes 15_555 42_555
O(1) Nd(1) O(1) 111.5(5) yes 17_555 18_555
O(1) Nd(1) O(1) 111.5(5) yes 17_555 20_555
O(1) Nd(1) O(1) 68.5(4) yes 17_555 22_555
O(1) Nd(1) O(1) 47.3(6) yes 17_555 23_555
O(1) Nd(1) O(1) 111.5(4) yes 17_555 24_555
O(1) Nd(1) O(1) 99.2(5) yes 17_555 25_555
O(1) Nd(1) O(1) 147.1(6) yes 17_555 29_555
O(1) Nd(1) O(1) 42.7(4) yes 17_555 30_555
O(1) Nd(1) O(1) 68.5(4) yes 17_555 37_555
O(1) Nd(1) O(1) 180.0(9) yes 17_555 41_555
O(1) Nd(1) O(1) 68.5(5) yes 17_555 42_555
O(1) Nd(1) O(1) 132.7(2) yes 18_555 20_555
O(1) Nd(1) O(1) 111.5(6) yes 18_555 22_555
O(1) Nd(1) O(1) 111.5(5) yes 18_555 23_555
O(1) Nd(1) O(1) 68.5(6) yes 18_555 24_555
O(1) Nd(1) O(1) 147.1(5) yes 18_555 25_555
O(1) Nd(1) O(1) 42.7(4) yes 18_555 29_555
O(1) Nd(1) O(1) 99.2(6) yes 18_555 30_555
O(1) Nd(1) O(1) 68.5(6) yes 18_555 37_555
O(1) Nd(1) O(1) 68.5(5) yes 18_555 41_555
O(1) Nd(1) O(1) 180.0(7) yes 18_555 42_555
O(1) Nd(1) O(1) 68.5(6) yes 20_555 22_555
O(1) Nd(1) O(1) 111.5(5) yes 20_555 23_555
O(1) Nd(1) O(1) 111.5(6) yes 20_555 24_555
O(1) Nd(1) O(1) 32.9(5) yes 20_555 25_555
O(1) Nd(1) O(1) 90.0(4) yes 20_555 29_555
O(1) Nd(1) O(1) 99.2(6) yes 20_555 30_555
O(1) Nd(1) O(1) 111.5(6) yes 20_555 37_555
O(1) Nd(1) O(1) 68.5(5) yes 20_555 41_555
O(1) Nd(1) O(1) 47.3(2) yes 20_555 42_555
O(1) Nd(1) O(1) 111.5(4) yes 22_555 23_555
O(1) Nd(1) O(1) 180.0(6) yes 22_555 24_555
O(1) Nd(1) O(1) 90.0(6) yes 22_555 25_555
O(1) Nd(1) O(1) 99.2(5) yes 22_555 29_555
O(1) Nd(1) O(1) 32.9(5) yes 22_555 30_555
O(1) Nd(1) O(1) 47.3(6) yes 22_555 37_555
O(1) Nd(1) O(1) 111.5(4) yes 22_555 41_555
O(1) Nd(1) O(1) 68.5(6) yes 22_555 42_555
O(1) Nd(1) O(1) 68.5(4) yes 23_555 24_555
O(1) Nd(1) O(1) 80.8(5) yes 23_555 25_555
O(1) Nd(1) O(1) 147.1(6) yes 23_555 29_555
O(1) Nd(1) O(1) 90.0(4) yes 23_555 30_555
O(1) Nd(1) O(1) 111.5(4) yes 23_555 37_555
O(1) Nd(1) O(1) 132.7(6) yes 23_555 41_555
O(1) Nd(1) O(1) 68.5(5) yes 23_555 42_555
O(1) Nd(1) O(1) 90.0(6) yes 24_555 25_555
O(1) Nd(1) O(1) 80.8(5) yes 24_555 29_555
O(1) Nd(1) O(1) 147.1(5) yes 24_555 30_555
O(1) Nd(1) O(1) 132.7(6) yes 24_555 37_555
O(1) Nd(1) O(1) 68.5(4) yes 24_555 41_555
O(1) Nd(1) O(1) 111.5(6) yes 24_555 42_555
O(1) Nd(1) O(1) 111.5(4) yes 25_555 29_555
O(1) Nd(1) O(1) 111.5(6) yes 25_555 30_555
O(1) Nd(1) O(1) 137.3(6) yes 25_555 37_555
O(1) Nd(1) O(1) 80.8(5) yes 25_555 41_555
O(1) Nd(1) O(1) 32.9(5) yes 25_555 42_555
O(1) Nd(1) O(1) 111.5(5) yes 29_555 30_555
O(1) Nd(1) O(1) 80.8(5) yes 29_555 37_555
O(1) Nd(1) O(1) 32.9(6) yes 29_555 41_555
O(1) Nd(1) O(1) 137.3(4) yes 29_555 42_555
O(1) Nd(1) O(1) 32.9(5) yes 30_555 37_555
O(1) Nd(1) O(1) 137.3(4) yes 30_555 41_555
O(1) Nd(1) O(1) 80.8(6) yes 30_555 42_555
O(1) Nd(1) O(1) 111.5(4) yes 37_555 41_555
O(1) Nd(1) O(1) 111.5(6) yes 37_555 42_555
O(1) Nd(1) O(1) 111.5(5) yes 41_555 42_555
N(1) Co(2) N(1) 180.0000 yes . 10_655
N(1) Co(2) N(1) 90.0(4) yes . 98_554
N(1) Co(2) N(1) 90.0(4) yes . 101_555
N(1) Co(2) N(1) 90.0(4) yes . 147_545
N(1) Co(2) N(1) 90.0(4) yes . 152_555
N(1) Co(2) N(1) 90.0(4) yes 10_655 98_554
N(1) Co(2) N(1) 90.0(4) yes 10_655 101_555
N(1) Co(2) N(1) 90.0(4) yes 10_655 147_545
N(1) Co(2) N(1) 90.0(4) yes 10_655 152_555
N(1) Co(2) N(1) 180.0(6) yes 98_554 101_555
N(1) Co(2) N(1) 90.0000 yes 98_554 147_545
N(1) Co(2) N(1) 90.0000 yes 98_554 152_555
N(1) Co(2) N(1) 90.0000 yes 101_555 147_545
N(1) Co(2) N(1) 90.0000 yes 101_555 152_555
N(1) Co(2) N(1) 180.0(6) yes 147_545 152_555
Nd(1) O(1) O(1) 73.5(11) yes . 15_555
Nd(1) O(1) O(1) 73.5(11) yes . 18_555
Nd(1) O(1) C(1) 96.3(18) yes . .
O(1) O(1) O(1) 90.0(14) yes 15_555 18_555
O(1) O(1) C(1) 52.2(11) yes 15_555 .
O(1) O(1) C(1) 52.2(11) yes 18_555 .
Co(2) N(1) C(4) 126.5(15) yes . .
Co(2) N(1) C(4) 126.5(15) yes . 12_555
Co(2) N(1) C(4) 126.5(12) yes . 15_555
Co(2) N(1) C(4) 126.5(12) yes . 18_555
C(4) N(1) C(4) 107(2) yes . 12_555
C(4) N(1) C(4) 69.3(17) yes . 15_555
C(4) N(1) C(4) 69.3(17) yes . 18_555
C(4) N(1) C(4) 69.3(17) yes 12_555 15_555
C(4) N(1) C(4) 69.3(17) yes 12_555 18_555
C(4) N(1) C(4) 107.0(18) yes 15_555 18_555
O(1) C(1) O(1) 120(3) yes . 12_555
O(1) C(1) O(1) 75.6(17) yes . 15_555
O(1) C(1) O(1) 75.6(17) yes . 18_555
O(1) C(1) C(2) 119.9(17) yes . .
O(1) C(1) O(1) 75.6(17) yes 12_555 15_555
O(1) C(1) O(1) 75.6(17) yes 12_555 18_555
O(1) C(1) C(2) 119.9(17) yes 12_555 .
O(1) C(1) O(1) 120(3) yes 15_555 18_555
O(1) C(1) C(2) 119.9(16) yes 15_555 .
O(1) C(1) C(2) 119.9(16) yes 18_555 .
C(1) C(2) C(3) 110(2) yes . .
C(1) C(2) C(3) 110(2) yes . 12_555
C(1) C(2) C(3) 109.9(19) yes . 15_555
C(1) C(2) C(3) 109.9(19) yes . 18_555
C(3) C(2) C(3) 140(3) yes . 12_555
C(3) C(2) C(3) 83.3(19) yes . 15_555
C(3) C(2) C(3) 83.3(19) yes . 18_555
C(3) C(2) C(3) 83.3(19) yes 12_555 15_555
C(3) C(2) C(3) 83.3(19) yes 12_555 18_555
C(3) C(2) C(3) 140(3) yes 15_555 18_555
C(2) C(3) C(3) 48.3(14) yes . 15_555
C(2) C(3) C(3) 48.3(14) yes . 18_555
C(2) C(3) C(4) 107(3) yes . .
C(3) C(3) C(3) 90(2) yes 15_555 18_555
C(3) C(3) C(4) 88(2) yes 15_555 .
C(3) C(3) C(4) 88(2) yes 18_555 .
N(1) C(4) C(3) 129(3) yes . .
N(1) C(4) C(4) 55.4(16) yes . 15_555
N(1) C(4) C(4) 55.4(16) yes . 18_555
C(3) C(4) C(4) 92(2) yes . 15_555
C(3) C(4) C(4) 92(2) yes . 18_555
C(4) C(4) C(4) 90(2) yes 15_555 18_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Nd(1) O(1) 2.57(2) yes .
Nd(1) O(1) 2.571(8) yes 2_555
Nd(1) O(1) 2.571(19) yes 3_555
Nd(1) O(1) 2.571(8) yes 5_555
Nd(1) O(1) 2.571(19) yes 6_555
Nd(1) O(1) 2.571(19) yes 8_555
Nd(1) O(1) 2.57(2) yes 10_555
Nd(1) O(1) 2.571(8) yes 11_555
Nd(1) O(1) 2.57(2) yes 12_555
Nd(1) O(1) 2.57(2) yes 13_555
Nd(1) O(1) 2.571(8) yes 14_555
Nd(1) O(1) 2.571(19) yes 15_555
Nd(1) O(1) 2.571(8) yes 17_555
Nd(1) O(1) 2.571(19) yes 18_555
Nd(1) O(1) 2.571(19) yes 20_555
Nd(1) O(1) 2.57(2) yes 22_555
Nd(1) O(1) 2.571(8) yes 23_555
Nd(1) O(1) 2.57(2) yes 24_555
Nd(1) O(1) 2.57(2) yes 25_555
Nd(1) O(1) 2.571(8) yes 29_555
Nd(1) O(1) 2.571(19) yes 30_555
Nd(1) O(1) 2.57(2) yes 37_555
Nd(1) O(1) 2.571(8) yes 41_555
Nd(1) O(1) 2.571(19) yes 42_555
Co(2) N(1) 1.895(14) yes .
Co(2) N(1) 1.895(14) yes 10_655
Co(2) N(1) 1.89466(5) yes 98_554
Co(2) N(1) 1.89466(5) yes 101_555
Co(2) N(1) 1.89466(5) yes 147_545
Co(2) N(1) 1.89466(5) yes 152_555
O(1) O(1) 1.46(2) yes 15_555
O(1) O(1) 1.46(2) yes 18_555
O(1) C(1) 1.19(2) yes .
N(1) C(4) 1.31(3) yes .
N(1) C(4) 1.31(3) yes 12_555
N(1) C(4) 1.31(2) yes 15_555
N(1) C(4) 1.31(2) yes 18_555
C(1) C(2) 1.60(4) yes .
C(2) C(3) 1.20(3) yes .
C(2) C(3) 1.20(3) yes 12_555
C(2) C(3) 1.197(15) yes 15_555
C(2) C(3) 1.197(15) yes 18_555
C(3) C(3) 1.59(3) yes 15_555
C(3) C(3) 1.59(3) yes 18_555
C(3) C(4) 1.45(4) yes .
C(4) C(4) 1.49(3) yes 15_555
C(4) C(4) 1.49(3) yes 18_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Co(2) C(4) 2.87(2) 20_655
Co(2) C(4) 2.87(3) 25_655
Co(2) C(4) 2.87(2) 42_655
Co(2) C(4) 2.873(11) 107_555
Co(2) C(4) 2.873(13) 110_554
Co(2) C(4) 2.873(13) 113_555
Co(2) C(4) 2.873(13) 119_555
Co(2) C(4) 2.873(11) 125_554
Co(2) C(4) 2.873(13) 137_554
Co(2) C(4) 2.87(3) 150_545
Co(2) C(4) 2.87(3) 157_545
Co(2) C(4) 2.87(3) 166_555
Co(2) C(4) 2.87(3) 168_545
Co(2) C(4) 2.87(3) 174_555
Co(2) C(4) 2.87(3) 181_555
N(1) C(4) 2.803(10) 107_555
N(1) C(4) 3.44(2) 110_554
N(1) C(4) 3.44(2) 113_555
N(1) C(4) 3.44(2) 119_555
N(1) C(4) 2.803(10) 125_554
N(1) C(4) 3.44(2) 137_554
N(1) C(4) 3.44(3) 150_545
N(1) C(4) 2.80(3) 168_545
N(1) C(4) 3.44(3) 174_555
N(1) C(4) 2.80(3) 181_555
C(3) C(4) 3.44(4) 181_555
C(4) C(3) 3.44(5) 181_555
C(4) C(4) 3.30(2) 107_555
C(4) C(4) 3.30(2) 125_554
C(4) C(4) 3.30(4) 174_555
C(4) C(4) 2.29(4) 181_555
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_3
_geom_torsion_site_symmetry_4
O(1) Nd(1) O(1) C(1) -25.5(13) . 5_555 5_555
O(1) Nd(1) O(1) C(1) 100.0(5) 5_555 . .
O(1) Nd(1) O(1) O(1) 52.4(11) 5_555 . 15_555
O(1) Nd(1) O(1) O(1) 147.5(9) 5_555 . 18_555
O(1) Nd(1) O(1) C(1) -25.5(2) 6_555 . .
O(1) Nd(1) O(1) O(1) -73.0(8) 6_555 . 15_555
O(1) Nd(1) O(1) O(1) 22.0(9) 6_555 . 18_555
O(1) Nd(1) O(1) O(1) 132.5(8) 10_555 . 15_555
O(1) Nd(1) O(1) O(1) -132.5(8) 10_555 . 18_555
O(1) Nd(1) O(1) O(1) 47.5(8) . 12_555 15_555
O(1) Nd(1) O(1) O(1) -47.5(8) . 12_555 18_555
O(1) Nd(1) O(1) O(1) -47.5(8) 12_555 . 15_555
O(1) Nd(1) O(1) O(1) 47.5(8) 12_555 . 18_555
O(1) Nd(1) O(1) C(1) 111.8(4) 17_555 . .
O(1) Nd(1) O(1) O(1) 64.3(9) 17_555 . 15_555
O(1) Nd(1) O(1) O(1) 159.4(10) 17_555 . 18_555
O(1) Nd(1) O(1) C(1) 47.5(9) . 18_555 .
O(1) Nd(1) O(1) C(1) -47.5(8) 18_555 . .
O(1) Nd(1) O(1) O(1) -95.0(14) 18_555 . 15_555
O(1) Nd(1) O(1) O(1) 132.5(8) 22_555 . 15_555
O(1) Nd(1) O(1) O(1) -132.5(8) 22_555 . 18_555
O(1) Nd(1) O(1) O(1) -47.5(8) 24_555 . 15_555
O(1) Nd(1) O(1) O(1) 47.5(8) 24_555 . 18_555
O(1) Nd(1) O(1) C(1) -80.0(5) 29_555 . .
O(1) Nd(1) O(1) O(1) -127.6(11) 29_555 . 15_555
O(1) Nd(1) O(1) O(1) -32.5(9) 29_555 . 18_555
O(1) Nd(1) O(1) C(1) 154.5(2) 30_555 . .
O(1) Nd(1) O(1) O(1) 107.0(8) 30_555 . 15_555
O(1) Nd(1) O(1) O(1) -158.0(9) 30_555 . 18_555
O(1) Nd(1) O(1) C(1) -68.2(4) 41_555 . .
O(1) Nd(1) O(1) O(1) -115.7(9) 41_555 . 15_555
O(1) Nd(1) O(1) O(1) -20.6(10) 41_555 . 18_555
O(1) Nd(1) O(1) C(1) 132.5(8) 42_555 . .
O(1) Nd(1) O(1) O(1) 85.0(14) 42_555 . 15_555
O(1) Nd(1) O(1) C(1) -80.0(11) 6_555 2_555 2_555
O(1) Nd(1) O(1) C(1) 80.0(5) 2_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 154.5(13) 10_555 2_555 2_555
O(1) Nd(1) O(1) O(1) 147.5(9) 2_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 52.4(11) 2_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 100.0(5) 2_555 12_555 .
O(1) Nd(1) O(1) C(1) -25.5(13) 12_555 2_555 2_555
O(1) Nd(1) O(1) C(1) 132.5(11) 17_555 2_555 2_555
O(1) Nd(1) O(1) O(1) 132.5(9) 2_555 18_555 .
O(1) Nd(1) O(1) C(1) 111.8(12) 22_555 2_555 2_555
O(1) Nd(1) O(1) C(1) -68.2(12) 24_555 2_555 2_555
O(1) Nd(1) O(1) C(1) 100.0(11) 30_555 2_555 2_555
O(1) Nd(1) O(1) C(1) -47.5(11) 41_555 2_555 2_555
O(1) Nd(1) O(1) C(1) 80.0(11) 3_555 5_555 5_555
O(1) Nd(1) O(1) C(1) 154(2) 5_555 3_555 3_555
O(1) Nd(1) O(1) C(1) -25.5(2) 3_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 100(2) 10_555 3_555 3_555
O(1) Nd(1) O(1) O(1) -107.0(8) 3_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 158.0(9) 3_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -154.5(2) 3_555 12_555 .
O(1) Nd(1) O(1) C(1) -80(2) 12_555 3_555 3_555
O(1) Nd(1) O(1) O(1) -115.7(9) 3_555 18_555 .
O(1) Nd(1) O(1) C(1) -68.2(11) 3_555 18_555 .
O(1) Nd(1) O(1) C(1) -68(2) 18_555 3_555 3_555
O(1) Nd(1) O(1) C(1) 132.5(19) 22_555 3_555 3_555
O(1) Nd(1) O(1) C(1) -47.5(19) 24_555 3_555 3_555
O(1) Nd(1) O(1) C(1) -26(2) 29_555 3_555 3_555
O(1) Nd(1) O(1) C(1) 112(2) 42_555 3_555 3_555
O(1) Nd(1) O(1) C(1) 26(2) 5_555 8_555 8_555
O(1) Nd(1) O(1) C(1) -100.0(11) 8_555 5_555 5_555
O(1) Nd(1) O(1) C(1) -80.0(5) 5_555 10_555 10_555
O(1) Nd(1) O(1) C(1) -154.5(13) 10_555 5_555 5_555
O(1) Nd(1) O(1) O(1) -52.4(11) 5_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -147.5(9) 5_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -100.0(5) 5_555 12_555 .
O(1) Nd(1) O(1) C(1) 25.5(13) 12_555 5_555 5_555
O(1) Nd(1) O(1) C(1) 111.8(12) 13_555 5_555 5_555
O(1) Nd(1) O(1) C(1) -132.5(11) 14_555 5_555 5_555
O(1) Nd(1) O(1) O(1) -132.5(9) 5_555 15_555 .
O(1) Nd(1) O(1) C(1) 47.5(11) 23_555 5_555 5_555
O(1) Nd(1) O(1) C(1) 154.5(13) 25_555 5_555 5_555
O(1) Nd(1) O(1) C(1) -68.2(12) 37_555 5_555 5_555
O(1) Nd(1) O(1) C(1) 25.5(2) 6_555 10_555 10_555
O(1) Nd(1) O(1) O(1) -158.0(9) 6_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 107.0(8) 6_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 154.5(2) 6_555 12_555 .
O(1) Nd(1) O(1) O(1) 115.7(9) 6_555 15_555 .
O(1) Nd(1) O(1) C(1) 68.2(11) 6_555 15_555 .
O(1) Nd(1) O(1) C(1) 154.5(2) 8_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 80(2) 10_555 8_555 8_555
O(1) Nd(1) O(1) O(1) 73.0(8) 8_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -22.0(9) 8_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 25.5(2) 8_555 12_555 .
O(1) Nd(1) O(1) C(1) -100(2) 12_555 8_555 8_555
O(1) Nd(1) O(1) O(1) 64.3(9) 8_555 18_555 .
O(1) Nd(1) O(1) C(1) 111.8(11) 8_555 18_555 .
O(1) Nd(1) O(1) C(1) -112(2) 18_555 8_555 8_555
O(1) Nd(1) O(1) C(1) 47.5(19) 22_555 8_555 8_555
O(1) Nd(1) O(1) C(1) -132.5(19) 24_555 8_555 8_555
O(1) Nd(1) O(1) C(1) -154(2) 29_555 8_555 8_555
O(1) Nd(1) O(1) C(1) 68(2) 42_555 8_555 8_555
O(1) Nd(1) O(1) C(1) -100.0(5) 11_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 111.8(4) 14_555 10_555 10_555
O(1) Nd(1) O(1) O(1) -85.0(10) 10_555 15_555 .
O(1) Nd(1) O(1) C(1) -132.5(9) 10_555 15_555 .
O(1) Nd(1) O(1) C(1) -132.5(8) 15_555 10_555 10_555
O(1) Nd(1) O(1) C(1) -111.8(4) 17_555 10_555 10_555
O(1) Nd(1) O(1) O(1) 85.0(10) 10_555 18_555 .
O(1) Nd(1) O(1) C(1) 132.5(9) 10_555 18_555 .
O(1) Nd(1) O(1) C(1) 132.5(8) 18_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 47.5(8) 20_555 10_555 10_555
O(1) Nd(1) O(1) C(1) -68.2(4) 23_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 100.0(5) 29_555 10_555 10_555
O(1) Nd(1) O(1) C(1) -154.5(2) 30_555 10_555 10_555
O(1) Nd(1) O(1) C(1) 68.2(4) 41_555 10_555 10_555
O(1) Nd(1) O(1) C(1) -47.5(8) 42_555 10_555 10_555
O(1) Nd(1) O(1) O(1) -32.5(9) 11_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -127.6(11) 11_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -80.0(5) 11_555 12_555 .
O(1) Nd(1) O(1) O(1) -47.5(9) 11_555 18_555 .
O(1) Nd(1) O(1) O(1) -132.5(8) 13_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 132.5(8) 13_555 12_555 18_555
O(1) Nd(1) O(1) O(1) 115.7(9) 14_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 20.6(10) 14_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 68.2(4) 14_555 12_555 .
O(1) Nd(1) O(1) O(1) 95.0(10) 12_555 15_555 .
O(1) Nd(1) O(1) C(1) 47.5(9) 12_555 15_555 .
O(1) Nd(1) O(1) O(1) -95.0(14) 15_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -47.5(8) 15_555 12_555 .
O(1) Nd(1) O(1) O(1) -20.6(10) 17_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -115.7(9) 17_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -68.2(4) 17_555 12_555 .
O(1) Nd(1) O(1) O(1) -95.0(10) 12_555 18_555 .
O(1) Nd(1) O(1) C(1) -47.5(9) 12_555 18_555 .
O(1) Nd(1) O(1) O(1) 95.0(14) 18_555 12_555 15_555
O(1) Nd(1) O(1) C(1) 47.5(8) 18_555 12_555 .
O(1) Nd(1) O(1) O(1) 85.0(14) 20_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 132.5(8) 20_555 12_555 .
O(1) Nd(1) O(1) O(1) 47.5(8) 22_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -47.5(8) 22_555 12_555 18_555
O(1) Nd(1) O(1) O(1) -64.3(9) 23_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -159.4(10) 23_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -111.8(4) 23_555 12_555 .
O(1) Nd(1) O(1) O(1) -132.5(8) 24_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 132.5(8) 24_555 12_555 18_555
O(1) Nd(1) O(1) O(1) -132.5(8) 25_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 132.5(8) 25_555 12_555 18_555
O(1) Nd(1) O(1) O(1) 127.6(11) 29_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 32.5(9) 29_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 80.0(5) 29_555 12_555 .
O(1) Nd(1) O(1) O(1) 22.0(9) 30_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -73.0(8) 30_555 12_555 18_555
O(1) Nd(1) O(1) C(1) -25.5(2) 30_555 12_555 .
O(1) Nd(1) O(1) O(1) 47.5(8) 37_555 12_555 15_555
O(1) Nd(1) O(1) O(1) -47.5(8) 37_555 12_555 18_555
O(1) Nd(1) O(1) O(1) 159.4(10) 41_555 12_555 15_555
O(1) Nd(1) O(1) O(1) 64.3(9) 41_555 12_555 18_555
O(1) Nd(1) O(1) C(1) 111.8(4) 41_555 12_555 .
O(1) Nd(1) O(1) O(1) -85.0(14) 42_555 12_555 15_555
O(1) Nd(1) O(1) C(1) -132.5(8) 42_555 12_555 .
O(1) Nd(1) O(1) O(1) -147.5(8) 13_555 18_555 .
O(1) Nd(1) O(1) C(1) -100.0(11) 13_555 18_555 .
O(1) Nd(1) O(1) O(1) 107.0(10) 14_555 18_555 .
O(1) Nd(1) O(1) C(1) 154.5(13) 14_555 18_555 .
O(1) Nd(1) O(1) O(1) -107.0(10) 17_555 15_555 .
O(1) Nd(1) O(1) C(1) -154.5(13) 17_555 15_555 .
O(1) Nd(1) O(1) O(1) -47.5(9) 15_555 18_555 .
O(1) Nd(1) O(1) O(1) 47.5(9) 18_555 15_555 .
O(1) Nd(1) O(1) O(1) -52.4(8) 22_555 15_555 .
O(1) Nd(1) O(1) C(1) -100.0(11) 22_555 15_555 .
O(1) Nd(1) O(1) O(1) 127.6(8) 24_555 15_555 .
O(1) Nd(1) O(1) C(1) 80.0(11) 24_555 15_555 .
O(1) Nd(1) O(1) O(1) 47.5(9) 29_555 15_555 .
O(1) Nd(1) O(1) O(1) -64.3(9) 30_555 15_555 .
O(1) Nd(1) O(1) C(1) -111.8(11) 30_555 15_555 .
O(1) Nd(1) O(1) O(1) 73.0(10) 41_555 15_555 .
O(1) Nd(1) O(1) C(1) 25.5(13) 41_555 15_555 .
O(1) Nd(1) O(1) O(1) -132.5(9) 42_555 15_555 .
O(1) Nd(1) O(1) O(1) 132.5(9) 20_555 18_555 .
O(1) Nd(1) O(1) O(1) -73.0(10) 23_555 18_555 .
O(1) Nd(1) O(1) C(1) -25.5(13) 23_555 18_555 .
O(1) Nd(1) O(1) C(1) -132.5(9) 25_555 18_555 .
O(1) Nd(1) O(1) O(1) 32.5(8) 37_555 18_555 .
O(1) Nd(1) O(1) C(1) 80.0(11) 37_555 18_555 .
N(1) Co(2) N(1) C(4) -90.0 98_554 . .
N(1) Co(2) N(1) C(4) 90.0 98_554 . 12_555
N(1) Co(2) N(1) C(4) -90(2) . 147_545 147_545
N(1) Co(2) N(1) C(4) 90.0(19) 147_545 . 15_555
N(1) Co(2) N(1) C(4) -90.0(19) 147_545 . 18_555
N(1) Co(2) N(1) C(4) 90.0 98_554 10_655 10_655
N(1) Co(2) N(1) C(4) -90.0 101_555 10_655 10_655
N(1) Co(2) N(1) C(4) 90(2) 10_655 152_555 152_555
N(1) Co(2) N(1) C(4) -90(2) 147_545 98_554 98_554
N(1) Co(2) N(1) C(4) 90(2) 152_555 98_554 98_554
N(1) Co(2) N(1) C(4) 90(2) 147_545 101_555 101_555
Nd(1) O(1) O(1) C(1) 112.0(18) . 15_555 .
Nd(1) O(1) O(1) C(1) -112.0(18) . 18_555 .
Nd(1) O(1) C(1) O(1) -63.5(13) . . 15_555
Nd(1) O(1) C(1) O(1) 63.5(13) . . 18_555
O(1) O(1) O(1) Nd(1) 72.8(11) 15_555 18_555 .
O(1) O(1) O(1) C(1) -39.2(19) 15_555 18_555 .
O(1) O(1) O(1) C(1) 39.2(19) 18_555 15_555 .
O(1) O(1) C(1) O(1) 63.5(13) 15_555 . 12_555
O(1) O(1) C(1) O(1) 127(2) 15_555 . 18_555
O(1) O(1) C(1) C(2) -116.5(13) 15_555 . .
O(1) O(1) C(1) O(1) -63.5(13) 18_555 . 12_555
O(1) O(1) C(1) O(1) -127(2) 18_555 . 15_555
O(1) O(1) C(1) C(2) 116.5(13) 18_555 . .
C(1) O(1) O(1) Nd(1) 112.0(18) . 18_555 .
Co(2) N(1) C(4) C(4) -120.7(14) . . 15_555
Co(2) N(1) C(4) C(4) 120.7(14) . . 18_555
Co(2) N(1) C(4) C(4) 120.7(14) . 12_555 15_555
Co(2) N(1) C(4) C(4) -120.7(14) . 12_555 18_555
Co(2) N(1) C(4) C(4) 120.7(16) . 15_555 .
Co(2) N(1) C(4) C(4) -120.7(16) . 18_555 .
C(4) N(1) C(4) C(4) -59.3(14) . 12_555 15_555
C(4) N(1) C(4) C(4) 59.3(14) . 12_555 18_555
C(4) N(1) C(4) C(4) 59.3(14) 12_555 . 15_555
C(4) N(1) C(4) C(4) -59.3(14) 12_555 . 18_555
C(4) N(1) C(4) C(3) 59(3) . 15_555 15_555
C(4) N(1) C(4) C(3) -59.3(14) 15_555 . .
C(4) N(1) C(4) C(4) -119(2) 15_555 . 18_555
C(4) N(1) C(4) C(3) -59(3) . 18_555 18_555
C(4) N(1) C(4) C(3) 59.3(14) 18_555 . .
C(4) N(1) C(4) C(4) 119(2) 18_555 . 15_555
C(4) N(1) C(4) C(3) -59(3) 12_555 15_555 15_555
C(4) N(1) C(4) C(4) -119(2) 12_555 15_555 .
C(4) N(1) C(4) C(3) 59.3(14) 15_555 12_555 12_555
C(4) N(1) C(4) C(4) 119(2) 15_555 12_555 18_555
C(4) N(1) C(4) C(4) 59(2) 15_555 18_555 .
C(4) N(1) C(4) C(4) -59(2) 18_555 15_555 .
O(1) C(1) C(2) C(3) -90.0(18) . . 15_555
O(1) C(1) C(2) C(3) 90.0(18) . . 18_555
O(1) C(1) C(2) C(3) 90.0(18) 12_555 . 15_555
O(1) C(1) C(2) C(3) -90.0(18) 12_555 . 18_555
O(1) C(1) C(2) C(3) 90.0(12) 15_555 . .
O(1) C(1) C(2) C(3) -90.0(12) 15_555 . 12_555
O(1) C(1) C(2) C(3) -90.0(12) 18_555 . .
O(1) C(1) C(2) C(3) 90.0(12) 18_555 . 12_555
C(1) C(2) C(3) C(3) 108.8(19) . . 15_555
C(1) C(2) C(3) C(3) -108.8(19) . . 18_555
C(1) C(2) C(3) C(3) -108.8(19) . 12_555 15_555
C(1) C(2) C(3) C(3) 108.8(19) . 12_555 18_555
C(1) C(2) C(3) C(3) -108.8(19) . 15_555 .
C(1) C(2) C(3) C(3) 108.8(19) . 18_555 .
C(3) C(2) C(3) C(3) 71.2(19) . 12_555 15_555
C(3) C(2) C(3) C(3) -71.2(19) . 12_555 18_555
C(3) C(2) C(3) C(3) -71.2(19) 12_555 . 15_555
C(3) C(2) C(3) C(3) 71.2(19) 12_555 . 18_555
C(3) C(2) C(3) C(4) 71(3) . 18_555 18_555
C(3) C(2) C(3) C(4) -71.2(19) 18_555 . .
C(3) C(2) C(3) C(3) -142(3) 18_555 . 15_555
C(3) C(2) C(3) C(4) 71(3) 12_555 15_555 15_555
C(3) C(2) C(3) C(3) 142(3) 12_555 15_555 .
C(3) C(2) C(3) C(4) -71.2(19) 15_555 12_555 12_555
C(3) C(2) C(3) C(3) -142(3) 15_555 12_555 18_555
C(3) C(2) C(3) C(3) -71(3) 15_555 18_555 .
C(3) C(2) C(3) C(3) 71(3) 18_555 15_555 .
C(2) C(3) C(3) C(4) 115(2) . 15_555 15_555
C(2) C(3) C(3) C(4) -115(2) . 18_555 18_555
C(2) C(3) C(4) C(4) -45.0(14) . . 15_555
C(2) C(3) C(4) C(4) 45.0(14) . . 18_555
C(3) C(3) C(3) C(2) 27(2) 15_555 18_555 .
C(3) C(3) C(3) C(4) -88(2) 15_555 18_555 18_555
C(3) C(3) C(3) C(4) 88(2) 18_555 15_555 15_555
C(3) C(3) C(4) N(1) 45.0(12) 15_555 . .
C(3) C(3) C(4) C(4) 90.1(19) 15_555 . 18_555
C(3) C(3) C(4) N(1) -45.0(12) 18_555 . .
C(3) C(3) C(4) C(4) -90.1(19) 18_555 . 15_555
C(4) C(3) C(3) C(2) 115(2) . 18_555 .
N(1) C(4) C(4) C(3) -138(2) . 15_555 15_555
N(1) C(4) C(4) C(3) 138(2) . 18_555 18_555
C(3) C(4) C(4) N(1) 138(2) . 15_555 .
C(3) C(4) C(4) N(1) -138(2) . 18_555 .
C(4) C(4) C(4) N(1) -46.3(16) 15_555 18_555 .
C(4) C(4) C(4) C(3) 92(2) 15_555 18_555 18_555
C(4) C(4) C(4) N(1) 46.3(16) 18_555 15_555 .
C(4) C(4) C(4) C(3) -92(2) 18_555 15_555 15_555
