#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:06:31 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552331.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_1552331
loop_
_publ_author_name
'Nie, Mingzhe'
'Yang, Le'
'Zhao, Chong'
'Meng, Haibing'
'Feng, Lai'
'Jin, Peng'
'Wang, Chunru'
'Wang, Taishan'
_publ_section_title
;
 A luminescent single-molecule magnet of dimetallofullerene with
 cage-dependent properties.
;
_journal_issue                   40
_journal_name_full               Nanoscale
_journal_page_first              18612
_journal_page_last               18618
_journal_paper_doi               10.1039/c9nr05255k
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'DyEr C82, Ni N4 C36 H44, C7H8'
_chemical_formula_sum            'C125 H52 Dy Er N4 Ni'
_chemical_formula_weight         1998.17
_chemical_name_common            DyEr@C82/NiOEP/C7H8
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-09 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.136(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2129(4)
_cell_length_b                   14.9535(3)
_cell_length_c                   20.2524(5)
_cell_measurement_reflns_used    20566
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1080
_cell_measurement_theta_min      3.4910
_cell_volume                     7576.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56339
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.667
_diffrn_reflns_theta_min         3.519
_diffrn_source                   'four-circle diffractometer'
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.409
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     1755
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1794P)²+25.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9004
_reflns_number_total             10993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nr05255k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1552331.cif.'
_cod_database_code               1552331
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.747
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Er03 Er 0.1671(5) 0.0749(9) 0.2526(6) 0.067(2) Uani 0.0306(14) 1 d . U P A 5
Dy3A Dy 0.1671(5) 0.0749(9) 0.2526(6) 0.067(2) Uani 0.0306(14) 1 d . U P A 5
Er05 Er 0.2242(2) 0.000000 0.29180(19) 0.0620(16) Uani 0.0416(9) 2 d S TU P B 6
Dy5A Dy 0.2242(2) 0.000000 0.29180(19) 0.0620(16) Uani 0.0416(9) 2 d S TU P B 6
Er01 Er 0.1492(2) 0.0840(2) 0.2346(3) 0.0532(10) Uani 0.0714(15) 1 d . U P C 7
Dy1A Dy 0.1492(2) 0.0840(2) 0.2346(3) 0.0532(10) Uani 0.0714(15) 1 d . U P C 7
Er02 Er 0.1451(2) 0.1115(5) 0.2030(4) 0.0876(19) Uani 0.0507(12) 1 d . U P D 8
Dy2A Dy 0.1451(2) 0.1115(5) 0.2030(4) 0.0876(19) Uani 0.0507(12) 1 d . U P D 8
Er04 Er 0.1784(4) 0.1135(6) 0.2440(4) 0.068(2) Uani 0.0237(10) 1 d . U P E 9
Dy4A Dy 0.1784(4) 0.1135(6) 0.2440(4) 0.068(2) Uani 0.0237(10) 1 d . U P E 9
Er06 Er 0.1898(5) 0.000000 0.2801(3) 0.074(3) Uani 0.0243(9) 2 d S TU P F 10
Dy6A Dy 0.1898(5) 0.000000 0.2801(3) 0.074(3) Uani 0.0243(9) 2 d S TU P F 10
Er07 Er 0.1094(5) 0.000000 0.1871(9) 0.124(4) Uani 0.0248(7) 2 d S TU P G 11
Dy7A Dy 0.1094(5) 0.000000 0.1871(9) 0.124(4) Uani 0.0248(7) 2 d S TU P G 11
Er08 Er 0.1181(3) 0.0786(5) 0.1739(5) 0.083(2) Uani 0.0283(6) 1 d . U P H 12
Dy8A Dy 0.1181(3) 0.0786(5) 0.1739(5) 0.083(2) Uani 0.0283(6) 1 d . U P H 12
Dy01 Dy 0.24218(7) 0.000000 0.13020(12) 0.0750(10) Uani 0.1460(19) 2 d S TU P I
13
Er1A Er 0.24218(7) 0.000000 0.13020(12) 0.0750(10) Uani 0.1460(19) 2 d S TU P I
13
Dy02 Dy 0.21179(16) 0.000000 0.09220(16) 0.0662(13) Uani 0.0674(11) 2 d S TU P
J 14
Er2A Er 0.21179(16) 0.000000 0.09220(16) 0.0662(13) Uani 0.0674(11) 2 d S TU P
J 14
Dy03 Dy 0.2143(3) -0.0681(3) 0.1209(2) 0.120(2) Uani 0.0515(9) 1 d . U P K 15
Er3A Er 0.2143(3) -0.0681(3) 0.1209(2) 0.120(2) Uani 0.0515(9) 1 d . U P K 15
Dy04 Dy 0.1437(8) -0.1115(10) 0.1447(10) 0.188(6) Uani 0.0283(6) 1 d . U P H 16
Er4A Er 0.1437(8) -0.1115(10) 0.1447(10) 0.188(6) Uani 0.0283(6) 1 d . U P H 16
Dy05 Dy 0.2647(3) 0.000000 0.1828(7) 0.103(3) Uani 0.0248(7) 2 d S TU P G 17
Er5A Er 0.2647(3) 0.000000 0.1828(7) 0.103(3) Uani 0.0248(7) 2 d S TU P G 17
Dy06 Dy 0.1932(10) -0.1191(16) 0.1427(11) 0.185(6) Uiso 0.0238(9) 1 d . U P L
18
Er6A Er 0.1932(10) -0.1191(16) 0.1427(11) 0.185(6) Uiso 0.0238(9) 1 d . U P L
18
Dy07 Dy 0.24711(19) -0.0362(4) 0.1490(3) 0.0442(15) Uiso 0.0273(9) 1 d . U P M
19
Er7A Er 0.24711(19) -0.0362(4) 0.1490(3) 0.0442(15) Uiso 0.0273(9) 1 d . . P M
19
C01B C 0.2880(6) 0.0224(8) 0.0393(7) 0.102(6) Uani 0.5 1 d D U P N -1
C02B C 0.2637(7) -0.0597(12) 0.0265(10) 0.114(6) Uani 0.5 1 d D U P N -1
C03B C 0.2909(7) -0.1186(12) 0.0741(8) 0.125(6) Uani 0.5 1 d D U P N -1
C04B C 0.3278(5) -0.1003(9) 0.1355(8) 0.101(5) Uani 0.5 1 d D U P N -1
C05B C 0.3431(5) -0.0122(14) 0.1486(8) 0.121(5) Uani 0.5 1 d D U P N -1
C06B C 0.3240(4) 0.0489(9) 0.0962(7) 0.087(4) Uani 0.5 1 d D U P N -1
C07B C 0.3112(7) 0.1376(11) 0.1138(8) 0.120(6) Uani 0.5 1 d D U P N -1
C08B C 0.2666(7) 0.1656(9) 0.0661(9) 0.102(5) Uani 0.5 1 d D U P N -1
C09B C 0.2527(6) 0.0952(11) 0.0210(7) 0.113(6) Uani 0.5 1 d D U P N -1
C10B C 0.1969(7) 0.0882(13) -0.0013(10) 0.081(5) Uani 0.5 1 d D U P N -1
C11B C 0.1770(4) 0.0003(12) -0.0152(4) 0.086(3) Uani 0.5 1 d D U P N -1
C12B C 0.2114(6) -0.0761(13) -0.0021(9) 0.095(6) Uani 0.5 1 d D U P N -1
C13B C 0.1794(7) -0.1491(10) 0.0153(9) 0.081(6) Uani 0.5 1 d D U P N -1
C14B C 0.2046(7) -0.2080(10) 0.0657(8) 0.091(5) Uani 0.5 1 d D U P N -1
C15B C 0.2590(5) -0.1945(11) 0.0885(7) 0.108(7) Uani 0.5 1 d D U P N -1
C16B C 0.2747(4) -0.2228(6) 0.1548(5) 0.066(3) Uani 0.5 1 d D U P N -1
C17B C 0.3167(6) -0.1656(9) 0.1837(6) 0.077(5) Uani 0.5 1 d D U P N -1
C18B C 0.3247(5) -0.1407(9) 0.2492(7) 0.085(4) Uani 0.5 1 d D U P N -1
C19B C 0.3429(4) -0.0496(8) 0.2700(9) 0.097(4) Uani 0.5 1 d D U P N -1
C20B C 0.3507(4) 0.0098(14) 0.2158(7) 0.111(5) Uani 0.5 1 d D U P N -1
C21B C 0.3378(5) 0.0994(10) 0.2332(9) 0.117(6) Uani 0.5 1 d D U P N -1
C22B C 0.3146(8) 0.1606(13) 0.1841(9) 0.117(8) Uani 0.5 1 d D U P N -1
C23B C 0.2767(7) 0.2230(9) 0.2053(9) 0.111(5) Uani 0.5 1 d D U P N -1
C24B C 0.2422(5) 0.2593(8) 0.1524(7) 0.088(4) Uani 0.5 1 d D U P N -1
C25B C 0.2379(7) 0.2234(9) 0.0865(7) 0.087(5) Uani 0.5 1 d D U P N -1
C26B C 0.1833(7) 0.2265(8) 0.0596(5) 0.081(4) Uani 0.5 1 d D U P N -1
C27B C 0.1603(10) 0.1542(13) 0.0204(11) 0.074(5) Uani 0.5 1 d . U P N -1
C28B C 0.1057(8) 0.1274(11) 0.0273(8) 0.098(6) Uani 0.5 1 d D U P N -1
C29B C 0.0874(5) 0.0367(10) 0.0165(5) 0.093(4) Uani 0.5 1 d D U P N -1
C30B C 0.1243(5) -0.0258(7) -0.0063(4) 0.085(4) Uani 0.5 1 d D U P N -1
C31B C 0.1262(6) -0.1190(9) 0.0125(6) 0.077(4) Uani 0.5 1 d D U P N -1
C32B C 0.0917(5) -0.1572(9) 0.0542(8) 0.081(4) Uani 0.5 1 d D U P N -1
C33B C 0.1166(7) -0.2229(10) 0.0965(8) 0.089(5) Uani 0.5 1 d D U P N -1
C35B C 0.1834(5) -0.2731(8) 0.1784(7) 0.083(4) Uani 0.5 1 d D U P N -1
C34B C 0.1716(7) -0.2499(11) 0.1083(7) 0.113(6) Uani 0.5 1 d D U P N -1
C36B C 0.2387(5) -0.2587(6) 0.1997(6) 0.074(3) Uani 0.5 1 d D U P N -1
C37B C 0.2475(8) -0.2358(11) 0.2682(7) 0.089(6) Uani 0.5 1 d D U P N -1
C38B C 0.2896(5) -0.1764(12) 0.2934(7) 0.097(6) Uani 0.5 1 d D U P N -1
C39B C 0.2714(7) -0.1223(9) 0.3491(6) 0.100(5) Uani 0.5 1 d D U P N -1
C40B C 0.2871(7) -0.0313(9) 0.3651(7) 0.111(5) Uani 0.5 1 d D U P N -1
C41B C 0.3248(4) 0.0057(14) 0.3229(7) 0.128(5) Uani 0.5 1 d D U P N -1
C42B C 0.3216(4) 0.0957(9) 0.3010(9) 0.113(5) Uani 0.5 1 d D U P N -1
C43B C 0.2826(8) 0.1578(13) 0.3185(12) 0.102(6) Uani 0.5 1 d D U P N -1
C44B C 0.2580(7) 0.2232(12) 0.2691(9) 0.079(5) Uani 0.5 1 d D U P N -1
C45B C 0.2038(5) 0.2554(7) 0.2743(8) 0.085(4) Uani 0.5 1 d D U P N -1
C46B C 0.1662(7) 0.2826(9) 0.2196(7) 0.108(5) Uani 0.5 1 d D U P N -1
C47B C 0.1911(6) 0.2837(12) 0.1650(7) 0.107(7) Uani 0.5 1 d D U P N -1
C48B C 0.1542(5) 0.2639(10) 0.1077(8) 0.086(4) Uani 0.5 1 d D U P N -1
C49B C 0.1013(5) 0.2403(9) 0.1095(7) 0.075(4) Uani 0.5 1 d D U P N -1
C50B C 0.0753(6) 0.1729(11) 0.0728(7) 0.097(5) Uani 0.5 1 d D U P N -1
C51B C 0.0424(6) 0.1291(8) 0.1118(7) 0.095(5) Uani 0.5 1 d D U P N -1
C52B C 0.0307(4) 0.0431(7) 0.1026(7) 0.084(3) Uani 0.5 1 d D U P N -1
C53B C 0.0495(3) -0.0071(12) 0.0519(5) 0.091(4) Uani 0.5 1 d D U P N -1
C54B C 0.0530(4) -0.0960(8) 0.0725(6) 0.079(3) Uani 0.5 1 d D U P N -1
C55B C 0.0367(5) -0.1030(9) 0.1370(7) 0.090(4) Uani 0.5 1 d D U P N -1
C56B C 0.0603(8) -0.1653(14) 0.1860(8) 0.099(7) Uani 0.5 1 d D U P N -1
C57B C 0.0945(6) -0.2272(11) 0.1597(10) 0.133(8) Uani 0.5 1 d D U P N -1
C58B C 0.1358(6) -0.2594(7) 0.2083(6) 0.078(4) Uani 0.5 1 d D U P N -1
C59B C 0.1446(7) -0.2332(10) 0.2787(7) 0.082(4) Uani 0.5 1 d D U P N -1
C60B C 0.2010(6) -0.2220(8) 0.3068(7) 0.073(3) Uani 0.5 1 d D U P N -1
C61B C 0.2166(7) -0.1522(10) 0.3558(7) 0.088(5) Uani 0.5 1 d D U P N -1
C62B C 0.1766(7) -0.0876(10) 0.3735(8) 0.099(6) Uani 0.5 1 d D U P N -1
C63B C 0.1902(4) 0.0014(9) 0.3934(4) 0.089(3) Uani 0.5 1 d D U P N -1
C64B C 0.2467(5) 0.0260(7) 0.3910(5) 0.092(4) Uani 0.5 1 d D U P N -1
C65B C 0.2480(6) 0.1184(8) 0.3720(6) 0.080(4) Uani 0.5 1 d D U P N -1
C66B C 0.1950(7) 0.1515(9) 0.3625(6) 0.083(5) Uani 0.5 1 d D U P N -1
C67B C 0.1745(6) 0.2108(8) 0.3182(6) 0.088(4) Uani 0.5 1 d D U P N -1
C68B C 0.1184(5) 0.2064(9) 0.2914(8) 0.083(5) Uani 0.5 1 d D U P N -1
C69B C 0.1132(5) 0.2505(10) 0.2304(7) 0.104(5) Uani 0.5 1 d D U P N -1
C70B C 0.0845(6) 0.2365(10) 0.1745(6) 0.093(5) Uani 0.5 1 d D U P N -1
C71B C 0.0482(6) 0.1676(10) 0.1773(6) 0.070(4) Uani 0.5 1 d D U P N -1
C72B C 0.0480(4) 0.1065(9) 0.2312(6) 0.071(3) Uani 0.5 1 d D U P N -1
C73B C 0.0347(4) 0.0154(11) 0.2212(7) 0.100(5) Uani 0.5 1 d D U P N -1
C74B C 0.0226(3) -0.0153(12) 0.1559(6) 0.091(5) Uani 0.5 1 d D U P N -1
C75B C 0.0547(4) -0.0532(9) 0.2677(7) 0.095(4) Uani 0.5 1 d D U P N -1
C76B C 0.0649(6) -0.1438(10) 0.2524(7) 0.107(6) Uani 0.5 1 d D U P N -1
C77B C 0.1070(6) -0.1755(8) 0.3005(8) 0.082(5) Uani 0.5 1 d D U P N -1
C78B C 0.1228(6) -0.1049(11) 0.3459(7) 0.104(6) Uani 0.5 1 d D U P N -1
C79B C 0.0884(5) -0.0262(8) 0.3236(7) 0.097(6) Uani 0.5 1 d D U P N -1
C80B C 0.1075(8) 0.0613(13) 0.3366(9) 0.110(6) Uani 0.5 1 d D U P N -1
C81B C 0.1592(5) 0.0767(11) 0.3762(6) 0.087(5) Uani 0.5 1 d D U P N -1
C82B C 0.0839(5) 0.1307(10) 0.2897(7) 0.094(5) Uani 0.5 1 d D U P N -1
Ni1 Ni 0.01635(2) 0.000000 0.41967(3) 0.02160(16) Uani 1 2 d S T P O 3
N1 N -0.04183(13) 0.000000 0.34640(18) 0.0257(6) Uani 1 2 d S T P O 3
N2 N 0.01739(9) 0.13064(16) 0.41841(12) 0.0252(5) Uani 1 1 d . . . O 3
N3 N 0.07664(13) 0.000000 0.49026(18) 0.0241(6) Uani 1 2 d S T P O 3
C01P C -0.10356(18) 0.1456(3) 0.16126(19) 0.0495(9) Uani 1 1 d . . . O 3
H01A H -0.125456 0.186377 0.131334 0.074 Uiso 1 1 calc R U . O 3
H01B H -0.072844 0.178196 0.184009 0.074 Uiso 1 1 calc R U . O 3
H01C H -0.090873 0.096360 0.135428 0.074 Uiso 1 1 calc R U . O 3
C02P C -0.13697(14) 0.1083(3) 0.21259(18) 0.0409(8) Uani 1 1 d . . . O 3
H02A H -0.150317 0.158414 0.237835 0.049 Uiso 1 1 calc R U . O 3
H02B H -0.168344 0.076591 0.189262 0.049 Uiso 1 1 calc R U . O 3
C03P C -0.10613(12) 0.0452(2) 0.26029(17) 0.0336(6) Uani 1 1 d . . . O 3
C04P C -0.06649(11) 0.0727(2) 0.31467(16) 0.0290(6) Uani 1 1 d . . . O 3
C05P C -0.05500(11) 0.1601(2) 0.32942(16) 0.0300(6) Uani 1 1 d . . . O 3
H05P H -0.075654 0.204741 0.304721 0.036 Uiso 1 1 calc R U . O 3
C06P C -0.01523(11) 0.18742(19) 0.37797(16) 0.0282(6) Uani 1 1 d . . . O 3
C07P C -0.00130(12) 0.27984(19) 0.39097(19) 0.0344(7) Uani 1 1 d . . . O 3
C08P C -0.02786(15) 0.3567(2) 0.3529(2) 0.0468(9) Uani 1 1 d . . . O 3
H08A H -0.020146 0.412231 0.378857 0.056 Uiso 1 1 calc R U . O 3
H08B H -0.067031 0.347282 0.347490 0.056 Uiso 1 1 calc R U . O 3
C09P C -0.0098(2) 0.3686(3) 0.2845(3) 0.0642(13) Uani 1 1 d . . . O 3
H09A H -0.028499 0.419728 0.262053 0.096 Uiso 1 1 calc R U . O 3
H09B H 0.028825 0.379398 0.289440 0.096 Uiso 1 1 calc R U . O 3
H09C H -0.018092 0.314406 0.258052 0.096 Uiso 1 1 calc R U . O 3
C10P C 0.12584(17) 0.3680(3) 0.4481(3) 0.0618(13) Uani 1 1 d . . . O 3
H10A H 0.144428 0.419215 0.470539 0.093 Uiso 1 1 calc R U . O 3
H10B H 0.147098 0.313714 0.458100 0.093 Uiso 1 1 calc R U . O 3
H10C H 0.120986 0.378247 0.399902 0.093 Uiso 1 1 calc R U . O 3
C11P C 0.07135(14) 0.3568(2) 0.4725(2) 0.0449(9) Uani 1 1 d . . . O 3
H11A H 0.076564 0.347923 0.521273 0.054 Uiso 1 1 calc R U . O 3
H11B H 0.050466 0.412420 0.463107 0.054 Uiso 1 1 calc R U . O 3
C12P C 0.04006(12) 0.27971(19) 0.44056(18) 0.0335(6) Uani 1 1 d . . . O 3
C13P C 0.05127(11) 0.18718(18) 0.45678(16) 0.0281(6) Uani 1 1 d . . . O 3
C14P C 0.09136(11) 0.16024(19) 0.50491(16) 0.0282(6) Uani 1 1 d . . . O 3
H14P H 0.111789 0.205144 0.529618 0.034 Uiso 1 1 calc R U . O 3
C15P C 0.10372(11) 0.07239(19) 0.51950(15) 0.0262(5) Uani 1 1 d . . . O 3
C16P C 0.14767(10) 0.0455(2) 0.56725(15) 0.0273(6) Uani 1 1 d . . . O 3
C17P C 0.18728(12) 0.1077(2) 0.60385(17) 0.0341(6) Uani 1 1 d . . . O 3
H17A H 0.205189 0.077294 0.643972 0.041 Uiso 1 1 calc R U . O 3
H17B H 0.168293 0.160638 0.618627 0.041 Uiso 1 1 calc R U . O 3
C18P C 0.22952(14) 0.1385(3) 0.5605(2) 0.0466(9) Uani 1 1 d . . . O 3
H18A H 0.254709 0.179138 0.586180 0.070 Uiso 1 1 calc R U . O 3
H18B H 0.248865 0.086397 0.546508 0.070 Uiso 1 1 calc R U . O 3
H18C H 0.211986 0.169703 0.521174 0.070 Uiso 1 1 calc R U . O 3
C01S C 0.1288(4) 0.500000 0.2891(8) 0.132(6) Uani 1 2 d DS T P P 3
H01S H 0.113429 0.500000 0.329571 0.158 Uiso 1 2 calc R U P P 3
C02S C 0.1824(3) 0.500000 0.2899(4) 0.0562(16) Uani 1 2 d DS T P P 3
H02S H 0.200515 0.500000 0.333946 0.067 Uiso 1 2 calc R U P P 3
C03S C 0.2170(5) 0.500000 0.2432(5) 0.148(8) Uani 1 2 d DS T P P 3
H03S H 0.254921 0.500000 0.249629 0.177 Uiso 1 2 calc R U P P 3
C05S C 0.1284(4) 0.500000 0.1785(7) 0.204(12) Uani 1 2 d DS T P P 3
H05S H 0.110586 0.500000 0.134377 0.244 Uiso 1 2 calc R U P P 3
C06S C 0.0969(7) 0.500000 0.2292(7) 0.69(8) Uani 1 2 d DS T P P 3
H06S H 0.058932 0.500000 0.223559 0.828 Uiso 1 2 calc R U P P 3
C07S C 0.2123(3) 0.500000 0.1386(4) 0.0564(16) Uani 1 2 d DS T P P 3
H07A H 0.189021 0.500000 0.096050 0.085 Uiso 1 2 calc R U P P 3
H07B H 0.234872 0.553510 0.141547 0.085 Uiso 1 1 calc R U . P 3
H07C H 0.234872 0.446490 0.141547 0.085 Uiso 1 1 calc R U . P 3
C04S C 0.1840(4) 0.500000 0.1857(7) 0.141(7) Uani 1 2 d DS T P P 3
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
C02B C01B C06B 128.3(14) .
C02B C01B C09B 112.3(14) .
C06B C01B C09B 108.2(8) .
C01B C02B C12B 127.5(18) .
C01B C02B C03B 104.9(15) .
C12B C02B C03B 121.7(16) .
C02B C03B C15B 113.1(15) .
C02B C03B C04B 130.9(16) .
C15B C03B C04B 106.5(8) .
C05B C04B C17B 126.2(14) .
C05B C04B C03B 117.7(14) .
C17B C04B C03B 106.7(8) .
C20B C05B C04B 114.3(16) .
C20B C05B C06B 124.4(18) .
C04B C05B C06B 113.8(14) .
C01B C06B C07B 108.6(8) .
C01B C06B C05B 122.6(13) .
C07B C06B C05B 118.3(14) .
C06B C07B C22B 118.6(15) .
C06B C07B C08B 106.5(8) .
C22B C07B C08B 121.9(15) .
C25B C08B C09B 129.2(17) .
C25B C08B C07B 114.9(16) .
C09B C08B C07B 109.0(8) .
C08B C09B C10B 114.6(16) .
C08B C09B C01B 107.7(8) .
C10B C09B C01B 125.9(14) .
C11B C10B C09B 116.1(14) .
C11B C10B C27B 117.8(16) .
C09B C10B C27B 119.4(17) .
C30B C11B C10B 122.9(13) .
C30B C11B C12B 108.1(8) .
C10B C11B C12B 120.5(11) .
C02B C12B C13B 124.4(14) .
C02B C12B C11B 117.0(14) .
C13B C12B C11B 107.9(8) .
C31B C13B C14B 124.0(14) .
C31B C13B C12B 108.0(8) .
C14B C13B C12B 115.7(14) .
C15B C14B C34B 119.1(15) .
C15B C14B C13B 118.1(15) .
C34B C14B C13B 117.7(16) .
C16B C15B C14B 114.4(14) .
C16B C15B C03B 109.3(8) .
C14B C15B C03B 126.3(13) .
C15B C16B C17B 108.3(8) .
C15B C16B C36B 125.3(11) .
C17B C16B C36B 116.8(10) .
C18B C17B C04B 117.1(12) .
C18B C17B C16B 124.9(12) .
C04B C17B C16B 109.2(7) .
C17B C18B C38B 118.3(12) .
C17B C18B C19B 122.0(14) .
C38B C18B C19B 110.9(14) .
C20B C19B C18B 114.5(15) .
C20B C19B C41B 107.0(8) .
C18B C19B C41B 127.6(14) .
C05B C20B C21B 117.0(17) .
C05B C20B C19B 125.7(17) .
C21B C20B C19B 109.4(8) .
C22B C21B C20B 121.0(17) .
C22B C21B C42B 122.4(16) .
C20B C21B C42B 106.9(8) .
C21B C22B C23B 116.1(16) .
C21B C22B C07B 120.0(19) .
C23B C22B C07B 118.9(17) .
C24B C23B C44B 116.6(16) .
C24B C23B C22B 113.3(16) .
C44B C23B C22B 125.1(15) .
C23B C24B C47B 117.4(14) .
C23B C24B C25B 122.5(14) .
C47B C24B C25B 107.7(8) .
C08B C25B C26B 118.6(16) .
C08B C25B C24B 126.5(15) .
C26B C25B C24B 107.8(8) .
C27B C26B C48B 118.4(15) .
C27B C26B C25B 120.0(14) .
C48B C26B C25B 108.2(8) .
C26B C27B C28B 118.8(15) .
C26B C27B C10B 117.0(19) .
C28B C27B C10B 118.9(16) .
C50B C28B C29B 110.8(16) .
C50B C28B C27B 121.1(16) .
C29B C28B C27B 122.3(13) .
C53B C29B C30B 111.4(12) .
C53B C29B C28B 125.5(14) .
C30B C29B C28B 117.0(11) .
C11B C30B C29B 121.1(10) .
C11B C30B C31B 107.4(8) .
C29B C30B C31B 123.0(10) .
C32B C31B C13B 120.1(13) .
C32B C31B C30B 123.2(12) .
C13B C31B C30B 108.6(8) .
C33B C32B C31B 112.9(13) .
C33B C32B C54B 124.2(15) .
C31B C32B C54B 113.0(13) .
C32B C33B C34B 130.5(14) .
C32B C33B C57B 112.2(16) .
C34B C33B C57B 108.0(8) .
C58B C35B C36B 134.0(12) .
C58B C35B C34B 107.5(7) .
C36B C35B C34B 109.4(11) .
C14B C34B C33B 113.7(14) .
C14B C34B C35B 129.5(13) .
C33B C34B C35B 107.7(8) .
C37B C36B C35B 111.1(13) .
C37B C36B C16B 119.0(13) .
C35B C36B C16B 121.8(11) .
C36B C37B C38B 121.2(15) .
C36B C37B C60B 120.4(14) .
C38B C37B C60B 108.8(8) .
C37B C38B C18B 119.7(14) .
C37B C38B C39B 108.7(8) .
C18B C38B C39B 122.3(15) .
C40B C39B C61B 120.0(15) .
C40B C39B C38B 125.1(15) .
C61B C39B C38B 106.3(7) .
C39B C40B C41B 113.9(15) .
C39B C40B C64B 116.4(14) .
C41B C40B C64B 121.0(13) .
C42B C41B C40B 121.8(15) .
C42B C41B C19B 108.4(8) .
C40B C41B C19B 119.8(16) .
C41B C42B C43B 123.6(17) .
C41B C42B C21B 108.4(8) .
C43B C42B C21B 118.9(17) .
C42B C43B C44B 120(2) .
C42B C43B C65B 112.5(17) .
C44B C43B C65B 119.1(14) .
C23B C44B C45B 118.6(16) .
C23B C44B C43B 116.9(16) .
C45B C44B C43B 119.1(14) .
C67B C45B C46B 106.2(8) .
C67B C45B C44B 117.4(13) .
C46B C45B C44B 125.1(14) .
C47B C46B C45B 108.0(14) .
C47B C46B C69B 131.3(14) .
C45B C46B C69B 108.8(8) .
C46B C47B C24B 133.5(15) .
C46B C47B C48B 110.1(13) .
C24B C47B C48B 108.8(8) .
C49B C48B C26B 120.3(13) .
C49B C48B C47B 124.4(13) .
C26B C48B C47B 107.6(8) .
C50B C49B C48B 124.9(14) .
C50B C49B C70B 107.1(8) .
C48B C49B C70B 115.4(12) .
C49B C50B C51B 108.7(8) .
C49B C50B C28B 115.8(15) .
C51B C50B C28B 123.2(15) .
C52B C51B C50B 121.3(14) .
C52B C51B C71B 120.9(13) .
C50B C51B C71B 109.7(8) .
C51B C52B C53B 122.1(14) .
C51B C52B C74B 122.6(14) .
C53B C52B C74B 108.8(8) .
C54B C53B C52B 107.8(7) .
C54B C53B C29B 124.7(12) .
C52B C53B C29B 115.6(13) .
C53B C54B C32B 123.8(12) .
C53B C54B C55B 109.3(7) .
C32B C54B C55B 118.6(12) .
C74B C55B C54B 106.9(8) .
C74B C55B C56B 120.5(14) .
C54B C55B C56B 122.7(13) .
C76B C56B C57B 122.8(17) .
C76B C56B C55B 120.2(17) .
C57B C56B C55B 112.6(15) .
C56B C57B C58B 112.8(16) .
C56B C57B C33B 128.2(16) .
C58B C57B C33B 107.1(8) .
C57B C58B C35B 109.7(8) .
C57B C58B C59B 126.2(13) .
C35B C58B C59B 114.7(13) .
C77B C59B C60B 118.0(15) .
C77B C59B C58B 116.4(15) .
C60B C59B C58B 115.3(12) .
C59B C60B C61B 120.7(13) .
C59B C60B C37B 124.1(12) .
C61B C60B C37B 106.9(8) .
C60B C61B C62B 119.9(15) .
C60B C61B C39B 109.4(7) .
C62B C61B C39B 120.1(14) .
C63B C62B C78B 117.8(13) .
C63B C62B C61B 122.3(14) .
C78B C62B C61B 115.7(15) .
C81B C63B C62B 125.4(10) .
C81B C63B C64B 107.8(8) .
C62B C63B C64B 115.2(11) .
C65B C64B C63B 107.6(7) .
C65B C64B C40B 115.0(10) .
C63B C64B C40B 125.3(10) .
C66B C65B C64B 108.6(8) .
C66B C65B C43B 111.6(11) .
C64B C65B C43B 125.0(11) .
C67B C66B C65B 127.6(13) .
C67B C66B C81B 115.9(13) .
C65B C66B C81B 107.3(7) .
C66B C67B C45B 124.2(14) .
C66B C67B C68B 120.3(14) .
C45B C67B C68B 110.5(8) .
C69B C68B C82B 111.3(13) .
C69B C68B C67B 106.9(8) .
C82B C68B C67B 127.4(12) .
C70B C69B C68B 133.4(15) .
C70B C69B C46B 110.3(15) .
C68B C69B C46B 107.5(8) .
C69B C70B C71B 112.9(14) .
C69B C70B C49B 127.3(14) .
C71B C70B C49B 109.8(8) .
C70B C71B C72B 125.1(12) .
C70B C71B C51B 104.7(7) .
C72B C71B C51B 116.1(12) .
C73B C72B C71B 122.2(13) .
C73B C72B C82B 118.2(11) .
C71B C72B C82B 113.9(12) .
C74B C73B C72B 118.3(13) .
C74B C73B C75B 113.8(15) .
C72B C73B C75B 122.4(13) .
C73B C74B C52B 118.7(13) .
C73B C74B C55B 121.6(13) .
C52B C74B C55B 107.2(7) .
C79B C75B C76B 110.3(7) .
C79B C75B C73B 117.1(13) .
C76B C75B C73B 126.4(14) .
C56B C76B C75B 116.2(15) .
C56B C76B C77B 123.8(14) .
C75B C76B C77B 107.8(8) .
C59B C77B C78B 121.0(14) .
C59B C77B C76B 117.7(14) .
C78B C77B C76B 108.6(8) .
C62B C78B C77B 124.4(14) .
C62B C78B C79B 117.6(13) .
C77B C78B C79B 106.4(8) .
C75B C79B C80B 125.8(14) .
C75B C79B C78B 106.9(8) .
C80B C79B C78B 120.1(13) .
C79B C80B C81B 120.7(17) .
C79B C80B C82B 115.4(16) .
C81B C80B C82B 120.1(16) .
C63B C81B C80B 116.5(13) .
C63B C81B C66B 108.7(8) .
C80B C81B C66B 122.5(11) .
C68B C82B C72B 122.5(13) .
C68B C82B C80B 110.2(14) .
C72B C82B C80B 120.8(14) .
N1 Ni1 N3 177.64(14) .
N1 Ni1 N2 90.00(7) .
N3 Ni1 N2 89.95(7) .
C04P N1 C04P 104.8(3) 6
C04P N1 Ni1 127.57(17) 6
C04P N1 Ni1 127.57(17) .
C13P N2 C06P 103.9(2) .
C13P N2 Ni1 128.10(19) .
C06P N2 Ni1 127.99(19) .
C15P N3 Ni1 127.97(16) .
C15P N3 Ni1 127.98(16) 6
C02P C01P H01A 109.5 .
C02P C01P H01B 109.5 .
H01A C01P H01B 109.5 .
C02P C01P H01C 109.5 .
H01A C01P H01C 109.5 .
H01B C01P H01C 109.5 .
C03P C02P C01P 112.6(3) .
C03P C02P H02A 109.1 .
C01P C02P H02A 109.1 .
C03P C02P H02B 109.1 .
C01P C02P H02B 109.1 .
H02A C02P H02B 107.8 .
C03P C03P C04P 106.49(18) 6
C03P C03P C02P 129.06(19) 6
C04P C03P C02P 124.3(3) .
C05P C04P N1 125.8(3) .
C05P C04P C03P 123.1(3) .
N1 C04P C03P 111.1(3) .
C04P C05P C06P 123.9(3) .
C04P C05P H05P 118.1 .
C06P C05P H05P 118.1 .
C05P C06P N2 124.7(3) .
C05P C06P C07P 123.7(3) .
N2 C06P C07P 111.6(3) .
C12P C07P C06P 106.3(3) .
C12P C07P C08P 129.6(3) .
C06P C07P C08P 124.0(3) .
C07P C08P C09P 113.2(3) .
C07P C08P H08A 108.9 .
C09P C08P H08A 108.9 .
C07P C08P H08B 108.9 .
C09P C08P H08B 108.9 .
H08A C08P H08B 107.7 .
C08P C09P H09A 109.5 .
C08P C09P H09B 109.5 .
H09A C09P H09B 109.5 .
C08P C09P H09C 109.5 .
H09A C09P H09C 109.5 .
H09B C09P H09C 109.5 .
C11P C10P H10A 109.5 .
C11P C10P H10B 109.5 .
H10A C10P H10B 109.5 .
C11P C10P H10C 109.5 .
H10A C10P H10C 109.5 .
H10B C10P H10C 109.5 .
C12P C11P C10P 113.1(3) .
C12P C11P H11A 109.0 .
C10P C11P H11A 109.0 .
C12P C11P H11B 109.0 .
C10P C11P H11B 109.0 .
H11A C11P H11B 107.8 .
C07P C12P C13P 106.3(3) .
C07P C12P C11P 129.4(3) .
C13P C12P C11P 124.2(3) .
C14P C13P N2 124.9(3) .
C14P C13P C12P 123.3(3) .
N2 C13P C12P 111.8(3) .
C13P C14P C15P 124.1(3) .
C13P C14P H14P 118.0 .
C15P C14P H14P 118.0 .
N3 C15P C14P 125.0(3) .
N3 C15P C16P 111.7(3) .
C14P C15P C16P 123.3(3) .
C16P C16P C15P 106.28(16) 6
C16P C16P C17P 128.57(17) 6
C15P C16P C17P 124.9(3) .
C16P C17P C18P 111.9(3) .
C16P C17P H17A 109.2 .
C18P C17P H17A 109.2 .
C16P C17P H17B 109.2 .
C18P C17P H17B 109.2 .
H17A C17P H17B 107.9 .
C17P C18P H18A 109.5 .
C17P C18P H18B 109.5 .
H18A C18P H18B 109.5 .
C17P C18P H18C 109.5 .
H18A C18P H18C 109.5 .
H18B C18P H18C 109.5 .
C02S C01S C06S 119.3(14) .
C02S C01S H01S 120.4 .
C06S C01S H01S 120.4 .
C01S C02S C03S 135.8(11) .
C01S C02S H02S 112.1 .
C03S C02S H02S 112.1 .
C04S C03S C02S 102.8(11) .
C04S C03S H03S 128.6 .
C02S C03S H03S 128.6 .
C06S C05S C04S 126.2(13) .
C06S C05S H05S 116.9 .
C04S C05S H05S 116.9 .
C01S C06S C05S 109.3(15) .
C01S C06S H06S 125.4 .
C05S C06S H06S 125.4 .
C04S C07S H07A 109.5 .
C04S C07S H07B 109.5 .
H07A C07S H07B 109.5 .
C04S C07S H07C 109.5 .
H07A C07S H07C 109.5 .
H07B C07S H07C 109.5 .
C07S C04S C03S 108.0(10) .
C07S C04S C05S 125.3(12) .
C03S C04S C05S 126.7(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er03 Er03 2.24(3) 6
Er01 Er01 2.513(6) 6
Er02 Er02 3.335(15) 6
Er04 Er04 3.394(19) 6
Er08 Er08 2.351(16) 6
Dy03 Dy03 2.038(10) 6
Dy04 Dy04 3.34(3) 6
Dy06 Dy06 3.56(5) 6
Dy07 Dy07 1.083(12) 6
C01B C02B 1.383(16) .
C01B C06B 1.430(15) .
C01B C09B 1.427(15) .
C02B C12B 1.395(16) .
C02B C03B 1.419(17) .
C03B C15B 1.440(17) .
C03B C04B 1.484(16) .
C04B C05B 1.388(18) .
C04B C17B 1.433(15) .
C05B C20B 1.390(15) .
C05B C06B 1.437(16) .
C06B C07B 1.421(16) .
C07B C22B 1.457(17) .
C07B C08B 1.451(16) .
C08B C25B 1.23(2) .
C08B C09B 1.410(13) .
C09B C10B 1.427(16) .
C10B C11B 1.423(18) .
C10B C27B 1.46(2) .
C11B C30B 1.417(14) .
C11B C12B 1.439(15) .
C12B C13B 1.427(13) .
C13B C31B 1.411(13) .
C13B C14B 1.435(16) .
C14B C15B 1.407(16) .
C14B C34B 1.416(16) .
C15B C16B 1.417(13) .
C16B C17B 1.428(12) .
C16B C36B 1.463(14) .
C17B C18B 1.369(14) .
C18B C38B 1.439(15) .
C18B C19B 1.482(15) .
C19B C20B 1.444(12) .
C19B C41B 1.471(16) .
C20B C21B 1.434(13) .
C21B C22B 1.422(15) .
C21B C42B 1.481(16) .
C22B C23B 1.439(17) .
C23B C24B 1.401(16) .
C23B C44B 1.430(17) .
C24B C47B 1.393(15) .
C24B C25B 1.431(15) .
C25B C26B 1.415(16) .
C26B C27B 1.42(2) .
C26B C48B 1.408(15) .
C27B C28B 1.46(3) .
C28B C50B 1.441(15) .
C28B C29B 1.440(15) .
C29B C53B 1.422(14) .
C29B C30B 1.436(12) .
C30B C31B 1.443(14) .
C31B C32B 1.407(14) .
C32B C33B 1.400(13) .
C32B C54B 1.420(13) .
C33B C34B 1.435(13) .
C33B C57B 1.460(16) .
C35B C58B 1.424(15) .
C35B C36B 1.425(14) .
C35B C34B 1.456(12) .
C36B C37B 1.419(15) .
C37B C38B 1.430(13) .
C37B C60B 1.502(16) .
C38B C39B 1.505(15) .
C39B C40B 1.442(16) .
C39B C61B 1.476(16) .
C40B C41B 1.462(17) .
C40B C64B 1.478(17) .
C41B C42B 1.416(16) .
C42B C43B 1.428(14) .
C43B C44B 1.48(2) .
C43B C65B 1.59(3) .
C44B C45B 1.464(14) .
C45B C67B 1.396(14) .
C45B C46B 1.425(15) .
C46B C47B 1.338(15) .
C46B C69B 1.463(15) .
C47B C48B 1.426(12) .
C48B C49B 1.384(14) .
C49B C50B 1.369(15) .
C49B C70B 1.434(12) .
C50B C51B 1.380(16) .
C51B C52B 1.327(12) .
C51B C71B 1.436(15) .
C52B C53B 1.402(12) .
C52B C74B 1.423(14) .
C53B C54B 1.393(16) .
C54B C55B 1.423(12) .
C55B C74B 1.423(16) .
C55B C56B 1.435(17) .
C56B C76B 1.372(16) .
C56B C57B 1.413(13) .
C57B C58B 1.426(13) .
C58B C59B 1.468(19) .
C59B C77B 1.395(15) .
C59B C60B 1.47(2) .
C60B C61B 1.459(15) .
C61B C62B 1.473(15) .
C62B C63B 1.421(16) .
C62B C78B 1.424(16) .
C63B C81B 1.390(12) .
C63B C64B 1.476(15) .
C64B C65B 1.436(14) .
C65B C66B 1.415(15) .
C66B C67B 1.319(12) .
C66B C81B 1.486(16) .
C67B C68B 1.453(15) .
C68B C69B 1.392(16) .
C68B C82B 1.425(16) .
C69B C70B 1.281(14) .
C70B C71B 1.383(12) .
C71B C72B 1.425(14) .
C72B C73B 1.412(16) .
C72B C82B 1.445(15) .
C73B C74B 1.396(14) .
C73B C75B 1.441(14) .
C75B C79B 1.387(12) .
C75B C76B 1.421(12) .
C76B C77B 1.429(13) .
C77B C78B 1.424(16) .
C78B C79B 1.498(16) .
C79B C80B 1.408(18) .
C80B C81B 1.46(2) .
C80B C82B 1.48(2) .
Ni1 N1 1.953(3) .
Ni1 N3 1.953(3) .
Ni1 N2 1.954(2) .
Ni1 N2 1.954(2) 6
N1 C04P 1.372(3) 6
N1 C04P 1.372(3) .
N2 C13P 1.372(4) .
N2 C06P 1.379(4) .
N3 C15P 1.374(3) .
N3 C15P 1.374(3) 6
C01P C02P 1.523(6) .
C01P H01A 0.9800 .
C01P H01B 0.9800 .
C01P H01C 0.9800 .
C02P C03P 1.497(4) .
C02P H02A 0.9900 .
C02P H02B 0.9900 .
C03P C03P 1.351(7) 6
C03P C04P 1.452(4) .
C04P C05P 1.363(4) .
C05P C06P 1.376(4) .
C05P H05P 0.9500 .
C06P C07P 1.442(4) .
C07P C12P 1.355(5) .
C07P C08P 1.495(4) .
C08P C09P 1.520(7) .
C08P H08A 0.9900 .
C08P H08B 0.9900 .
C09P H09A 0.9800 .
C09P H09B 0.9800 .
C09P H09C 0.9800 .
C10P C11P 1.526(6) .
C10P H10A 0.9800 .
C10P H10B 0.9800 .
C10P H10C 0.9800 .
C11P C12P 1.497(4) .
C11P H11A 0.9900 .
C11P H11B 0.9900 .
C12P C13P 1.442(4) .
C13P C14P 1.375(4) .
C14P C15P 1.374(4) .
C14P H14P 0.9500 .
C15P C16P 1.435(4) .
C16P C16P 1.360(6) 6
C16P C17P 1.493(4) .
C17P C18P 1.532(5) .
C17P H17A 0.9900 .
C17P H17B 0.9900 .
C18P H18A 0.9800 .
C18P H18B 0.9800 .
C18P H18C 0.9800 .
C01S C02S 1.348(9) .
C01S C06S 1.370(12) .
C01S H01S 0.9500 .
C02S C03S 1.365(10) .
C02S H02S 0.9500 .
C03S C04S 1.343(9) .
C03S H03S 0.9500 .
C05S C06S 1.374(12) .
C05S C04S 1.390(10) .
C05S H05S 0.9500 .
C06S H06S 0.9500 .
C07S C04S 1.261(13) .
C07S H07A 0.9800 .
C07S H07B 0.9800 .
C07S H07C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C06B C01B C02B C12B 140.1(17) . .
C09B C01B C02B C12B 1(3) . .
C06B C01B C02B C03B -13(3) . .
C09B C01B C02B C03B -151.7(13) . .
C01B C02B C03B C15B 155.0(13) . .
C12B C02B C03B C15B 0(2) . .
C01B C02B C03B C04B 14(2) . .
C12B C02B C03B C04B -141.0(17) . .
C02B C03B C04B C05B -6(2) . .
C15B C03B C04B C05B -148.6(12) . .
C02B C03B C04B C17B 143.1(17) . .
C15B C03B C04B C17B 0.1(8) . .
C17B C04B C05B C20B 3.9(18) . .
C03B C04B C05B C20B 145.9(11) . .
C17B C04B C05B C06B -147.3(12) . .
C03B C04B C05B C06B -5.3(15) . .
C02B C01B C06B C07B -139.9(18) . .
C09B C01B C06B C07B 0.3(9) . .
C02B C01B C06B C05B 4(2) . .
C09B C01B C06B C05B 144.4(13) . .
C20B C05B C06B C01B -141.7(14) . .
C04B C05B C06B C01B 6.2(16) . .
C20B C05B C06B C07B -0.9(18) . .
C04B C05B C06B C07B 147.1(11) . .
C01B C06B C07B C22B 141.8(15) . .
C05B C06B C07B C22B -4.1(18) . .
C01B C06B C07B C08B -0.3(8) . .
C05B C06B C07B C08B -146.2(11) . .
C06B C07B C08B C25B 153.9(15) . .
C22B C07B C08B C25B 13.3(18) . .
C06B C07B C08B C09B 0.2(4) . .
C22B C07B C08B C09B -140.3(15) . .
C25B C08B C09B C10B -3.5(19) . .
C07B C08B C09B C10B 145.2(13) . .
C25B C08B C09B C01B -148.7(17) . .
C07B C08B C09B C01B 0.0(4) . .
C02B C01B C09B C08B 146.9(16) . .
C06B C01B C09B C08B -0.2(8) . .
C02B C01B C09B C10B 7(2) . .
C06B C01B C09B C10B -140.4(16) . .
C08B C09B C10B C11B -147.5(13) . .
C01B C09B C10B C11B -10(2) . .
C08B C09B C10B C27B 3.2(19) . .
C01B C09B C10B C27B 141.2(16) . .
C09B C10B C11B C30B 148.7(12) . .
C27B C10B C11B C30B -3(2) . .
C09B C10B C11B C12B 4.6(17) . .
C27B C10B C11B C12B -146.6(14) . .
C01B C02B C12B C13B -145.6(19) . .
C03B C02B C12B C13B 3(3) . .
C01B C02B C12B C11B -5(3) . .
C03B C02B C12B C11B 143.5(16) . .
C30B C11B C12B C02B -146.7(15) . .
C10B C11B C12B C02B 2.0(16) . .
C30B C11B C12B C13B -0.4(8) . .
C10B C11B C12B C13B 148.3(14) . .
C02B C12B C13B C31B 143.7(17) . .
C11B C12B C13B C31B 0.5(10) . .
C02B C12B C13B C14B 0(2) . .
C11B C12B C13B C14B -143.4(15) . .
C31B C13B C14B C15B -143.6(15) . .
C12B C13B C14B C15B -6(2) . .
C31B C13B C14B C34B 11(2) . .
C12B C13B C14B C34B 148.4(13) . .
C34B C14B C15B C16B -2.1(19) . .
C13B C14B C15B C16B 152.0(14) . .
C34B C14B C15B C03B -143.7(14) . .
C13B C14B C15B C03B 10(2) . .
C02B C03B C15B C16B -150.4(15) . .
C04B C03B C15B C16B 0.0(4) . .
C02B C03B C15B C14B -7.1(19) . .
C04B C03B C15B C14B 143.2(15) . .
C14B C15B C16B C17B -148.1(13) . .
C03B C15B C16B C17B -0.1(4) . .
C14B C15B C16B C36B -3.4(16) . .
C03B C15B C16B C36B 144.6(10) . .
C05B C04B C17B C18B -4.1(18) . .
C03B C04B C17B C18B -149.4(13) . .
C05B C04B C17B C16B 145.1(13) . .
C03B C04B C17B C16B -0.2(9) . .
C15B C16B C17B C18B 146.4(14) . .
C36B C16B C17B C18B -1.7(16) . .
C15B C16B C17B C04B 0.2(8) . .
C36B C16B C17B C04B -147.9(10) . .
C04B C17B C18B C38B 146.0(12) . .
C16B C17B C18B C38B 2.1(19) . .
C04B C17B C18B C19B 1.4(17) . .
C16B C17B C18B C19B -142.4(12) . .
C17B C18B C19B C20B 0.7(16) . .
C38B C18B C19B C20B -146.1(11) . .
C17B C18B C19B C41B 139.8(15) . .
C38B C18B C19B C41B -7.0(17) . .
C04B C05B C20B C21B -147.0(12) . .
C06B C05B C20B C21B 0.8(17) . .
C04B C05B C20B C19B -1.4(17) . .
C06B C05B C20B C19B 146.4(13) . .
C18B C19B C20B C05B -0.8(15) . .
C41B C19B C20B C05B -148.0(11) . .
C18B C19B C20B C21B 147.0(9) . .
C41B C19B C20B C21B -0.2(8) . .
C05B C20B C21B C22B 4.5(18) . .
C19B C20B C21B C22B -146.4(14) . .
C05B C20B C21B C42B 151.2(11) . .
C19B C20B C21B C42B 0.2(7) . .
C20B C21B C22B C23B 145.3(15) . .
C42B C21B C22B C23B 4(2) . .
C20B C21B C22B C07B -10(2) . .
C42B C21B C22B C07B -151.0(15) . .
C06B C07B C22B C21B 9(2) . .
C08B C07B C22B C21B 145.3(15) . .
C06B C07B C22B C23B -144.9(15) . .
C08B C07B C22B C23B -9(2) . .
C21B C22B C23B C24B -159.2(14) . .
C07B C22B C23B C24B -4(2) . .
C21B C22B C23B C44B -5(3) . .
C07B C22B C23B C44B 150.0(16) . .
C44B C23B C24B C47B -6.3(17) . .
C22B C23B C24B C47B 150.1(14) . .
C44B C23B C24B C25B -143.7(13) . .
C22B C23B C24B C25B 12.7(18) . .
C09B C08B C25B C26B -4.3(19) . .
C07B C08B C25B C26B -151.6(10) . .
C09B C08B C25B C24B 142.4(14) . .
C07B C08B C25B C24B -5(2) . .
C23B C24B C25B C08B -9(2) . .
C47B C24B C25B C08B -149.7(18) . .
C23B C24B C25B C26B 140.9(12) . .
C47B C24B C25B C26B -0.1(8) . .
C08B C25B C26B C27B 12.4(18) . .
C24B C25B C26B C27B -140.0(14) . .
C08B C25B C26B C48B 152.7(15) . .
C24B C25B C26B C48B 0.2(4) . .
C48B C26B C27B C28B 6(2) . .
C25B C26B C27B C28B 141.9(15) . .
C48B C26B C27B C10B -148.4(14) . .
C25B C26B C27B C10B -12(2) . .
C11B C10B C27B C26B 154.5(16) . .
C09B C10B C27B C26B 4(2) . .
C11B C10B C27B C28B 1(2) . .
C09B C10B C27B C28B -149.7(18) . .
C26B C27B C28B C50B 0(2) . .
C10B C27B C28B C50B 153.6(16) . .
C26B C27B C28B C29B -150.4(16) . .
C10B C27B C28B C29B 3(2) . .
C50B C28B C29B C53B -7.9(19) . .
C27B C28B C29B C53B 145.4(15) . .
C50B C28B C29B C30B -157.7(12) . .
C27B C28B C29B C30B -4.5(19) . .
C10B C11B C30B C29B 1.1(17) . .
C12B C11B C30B C29B 148.9(11) . .
C10B C11B C30B C31B -147.7(11) . .
C12B C11B C30B C31B 0.1(4) . .
C53B C29B C30B C11B -151.5(8) . .
C28B C29B C30B C11B 2.4(14) . .
C53B C29B C30B C31B -7.6(13) . .
C28B C29B C30B C31B 146.3(10) . .
C14B C13B C31B C32B -10.1(19) . .
C12B C13B C31B C32B -150.3(12) . .
C14B C13B C31B C30B 139.7(16) . .
C12B C13B C31B C30B -0.5(8) . .
C11B C30B C31B C32B 148.9(12) . .
C29B C30B C31B C32B 0.8(16) . .
C11B C30B C31B C13B 0.3(4) . .
C29B C30B C31B C13B -147.8(12) . .
C13B C31B C32B C33B 1.3(16) . .
C30B C31B C32B C33B -143.9(11) . .
C13B C31B C32B C54B 148.7(11) . .
C30B C31B C32B C54B 3.5(16) . .
C31B C32B C33B C34B 7(2) . .
C54B C32B C33B C34B -136.2(17) . .
C31B C32B C33B C57B 148.8(11) . .
C54B C32B C33B C57B 5.7(16) . .
C15B C14B C34B C33B 151.2(14) . .
C13B C14B C34B C33B -3.1(19) . .
C15B C14B C34B C35B 9(2) . .
C13B C14B C34B C35B -145.4(15) . .
C32B C33B C34B C14B -6(2) . .
C57B C33B C34B C14B -149.1(13) . .
C32B C33B C34B C35B 144.3(17) . .
C57B C33B C34B C35B 1.3(8) . .
C58B C35B C34B C14B 143.7(17) . .
C36B C35B C34B C14B -8.3(17) . .
C58B C35B C34B C33B -0.4(4) . .
C36B C35B C34B C33B -152.4(12) . .
C58B C35B C36B C37B 8.8(18) . .
C34B C35B C36B C37B 150.3(11) . .
C58B C35B C36B C16B -139.5(12) . .
C34B C35B C36B C16B 2.1(13) . .
C15B C16B C36B C37B -142.4(13) . .
C17B C16B C36B C37B -0.4(14) . .
C15B C16B C36B C35B 3.4(15) . .
C17B C16B C36B C35B 145.5(11) . .
C35B C36B C37B C38B -147.3(12) . .
C16B C36B C37B C38B 1.9(18) . .
C35B C36B C37B C60B -5.2(17) . .
C16B C36B C37B C60B 144.1(12) . .
C36B C37B C38B C18B -1.5(18) . .
C60B C37B C38B C18B -147.6(14) . .
C36B C37B C38B C39B 145.9(15) . .
C60B C37B C38B C39B -0.1(7) . .
C17B C18B C38B C37B -0.5(18) . .
C19B C18B C38B C37B 147.8(11) . .
C17B C18B C38B C39B -143.4(13) . .
C19B C18B C38B C39B 4.9(15) . .
C37B C38B C39B C40B -147.4(14) . .
C18B C38B C39B C40B -1.0(18) . .
C37B C38B C39B C61B 0.0(4) . .
C18B C38B C39B C61B 146.5(12) . .
C61B C39B C40B C41B -145.1(10) . .
C38B C39B C40B C41B -1.7(17) . .
C61B C39B C40B C64B 3.0(14) . .
C38B C39B C40B C64B 146.4(13) . .
C39B C40B C41B C42B 141.6(13) . .
C64B C40B C41B C42B -4.9(18) . .
C39B C40B C41B C19B 0.0(15) . .
C64B C40B C41B C19B -146.5(12) . .
C20B C19B C41B C42B 0.1(7) . .
C18B C19B C41B C42B -141.4(12) . .
C20B C19B C41B C40B 146.3(10) . .
C18B C19B C41B C40B 4.8(17) . .
C40B C41B C42B C43B 1(2) . .
C19B C41B C42B C43B 146.3(14) . .
C40B C41B C42B C21B -145.3(12) . .
C19B C41B C42B C21B 0.1(4) . .
C22B C21B C42B C41B 145.9(16) . .
C20B C21B C42B C41B -0.2(4) . .
C22B C21B C42B C43B -2(2) . .
C20B C21B C42B C43B -148.3(14) . .
C41B C42B C43B C44B -141.6(17) . .
C21B C42B C43B C44B 1(2) . .
C41B C42B C43B C65B 7(2) . .
C21B C42B C43B C65B 150.0(13) . .
C24B C23B C44B C45B 4(2) . .
C22B C23B C44B C45B -149.6(16) . .
C24B C23B C44B C43B 157.7(14) . .
C22B C23B C44B C43B 4(2) . .
C42B C43B C44B C23B -2(2) . .
C65B C43B C44B C23B -149.0(16) . .
C42B C43B C44B C45B 151.5(18) . .
C65B C43B C44B C45B 5(2) . .
C23B C44B C45B C67B 142.1(14) . .
C43B C44B C45B C67B -11(2) . .
C23B C44B C45B C46B 4(2) . .
C43B C44B C45B C46B -149.7(14) . .
C67B C45B C46B C47B -149.5(13) . .
C44B C45B C46B C47B -7.4(18) . .
C67B C45B C46B C69B -1.9(9) . .
C44B C45B C46B C69B 140.2(13) . .
C45B C46B C47B C24B 5(2) . .
C69B C46B C47B C24B -132.8(17) . .
C45B C46B C47B C48B 149.7(10) . .
C69B C46B C47B C48B 12(2) . .
C23B C24B C47B C46B 2(2) . .
C25B C24B C47B C46B 145.2(18) . .
C23B C24B C47B C48B -143.3(11) . .
C25B C24B C47B C48B -0.1(9) . .
C27B C26B C48B C49B -9.9(18) . .
C25B C26B C48B C49B -150.9(14) . .
C27B C26B C48B C47B 140.7(14) . .
C25B C26B C48B C47B -0.2(4) . .
C46B C47B C48B C49B -4.6(16) . .
C24B C47B C48B C49B 149.3(15) . .
C46B C47B C48B C26B -153.7(15) . .
C24B C47B C48B C26B 0.2(8) . .
C26B C48B C49B C50B 8.9(19) . .
C47B C48B C49B C50B -136.6(13) . .
C26B C48B C49B C70B 145.5(12) . .
C47B C48B C49B C70B 0.1(16) . .
C48B C49B C50B C51B 140.8(14) . .
C70B C49B C50B C51B 1.2(8) . .
C48B C49B C50B C28B -2.8(19) . .
C70B C49B C50B C28B -142.4(15) . .
C29B C28B C50B C49B 152.0(12) . .
C27B C28B C50B C49B -2(2) . .
C29B C28B C50B C51B 14(2) . .
C27B C28B C50B C51B -139.5(16) . .
C49B C50B C51B C52B -150.6(13) . .
C28B C50B C51B C52B -10(2) . .
C49B C50B C51B C71B -1.6(10) . .
C28B C50B C51B C71B 138.8(16) . .
C50B C51B C52B C53B -1.9(16) . .
C71B C51B C52B C53B -147.5(11) . .
C50B C51B C52B C74B 146.4(12) . .
C71B C51B C52B C74B 0.9(15) . .
C51B C52B C53B C54B 152.5(11) . .
C74B C52B C53B C54B 0.4(4) . .
C51B C52B C53B C29B 7.7(14) . .
C74B C52B C53B C29B -144.4(9) . .
C30B C29B C53B C54B 10.9(13) . .
C28B C29B C53B C54B -140.4(14) . .
C30B C29B C53B C52B 149.0(9) . .
C28B C29B C53B C52B -2.2(16) . .
C52B C53B C54B C32B -148.2(10) . .
C29B C53B C54B C32B -7.4(15) . .
C52B C53B C54B C55B -0.5(7) . .
C29B C53B C54B C55B 140.3(10) . .
C33B C32B C54B C53B 142.7(12) . .
C31B C32B C54B C53B -0.5(16) . .
C33B C32B C54B C55B -2.2(17) . .
C31B C32B C54B C55B -145.4(11) . .
C53B C54B C55B C74B 0.4(8) . .
C32B C54B C55B C74B 150.1(10) . .
C53B C54B C55B C56B -145.3(14) . .
C32B C54B C55B C56B 4.3(18) . .
C74B C55B C56B C76B 6(2) . .
C54B C55B C56B C76B 147.4(16) . .
C74B C55B C56B C57B -150.9(13) . .
C54B C55B C56B C57B -10(2) . .
C76B C56B C57B C58B -4(3) . .
C55B C56B C57B C58B 152.1(14) . .
C76B C56B C57B C33B -141.6(19) . .
C55B C56B C57B C33B 15(2) . .
C32B C33B C57B C56B -12.8(19) . .
C34B C33B C57B C56B 137.6(18) . .
C32B C33B C57B C58B -152.1(11) . .
C34B C33B C57B C58B -1.7(9) . .
C56B C57B C58B C35B -144.8(15) . .
C33B C57B C58B C35B 1.5(8) . .
C56B C57B C58B C59B -0.6(19) . .
C33B C57B C58B C59B 145.7(13) . .
C36B C35B C58B C57B 141.4(14) . .
C34B C35B C58B C57B -0.7(4) . .
C36B C35B C58B C59B -7.4(17) . .
C34B C35B C58B C59B -149.4(11) . .
C57B C58B C59B C77B 4.0(19) . .
C35B C58B C59B C77B 146.7(12) . .
C57B C58B C59B C60B -140.5(12) . .
C35B C58B C59B C60B 2.2(15) . .
C77B C59B C60B C61B -0.2(17) . .
C58B C59B C60B C61B 143.8(11) . .
C77B C59B C60B C37B -144.2(13) . .
C58B C59B C60B C37B -0.2(17) . .
C36B C37B C60B C59B 1.9(19) . .
C38B C37B C60B C59B 148.3(12) . .
C36B C37B C60B C61B -146.2(14) . .
C38B C37B C60B C61B 0.2(9) . .
C59B C60B C61B C62B -5.0(16) . .
C37B C60B C61B C62B 144.5(13) . .
C59B C60B C61B C39B -149.6(10) . .
C37B C60B C61B C39B -0.1(7) . .
C40B C39B C61B C60B 149.5(11) . .
C38B C39B C61B C60B 0.1(4) . .
C40B C39B C61B C62B 5.0(15) . .
C38B C39B C61B C62B -144.5(13) . .
C60B C61B C62B C63B -149.5(13) . .
C39B C61B C62B C63B -8.6(19) . .
C60B C61B C62B C78B 6.8(18) . .
C39B C61B C62B C78B 147.6(13) . .
C78B C62B C63B C81B -13.9(18) . .
C61B C62B C63B C81B 141.9(13) . .
C78B C62B C63B C64B -152.2(12) . .
C61B C62B C63B C64B 3.6(18) . .
C81B C63B C64B C65B 0.1(8) . .
C62B C63B C64B C65B 145.3(10) . .
C81B C63B C64B C40B -140.1(11) . .
C62B C63B C64B C40B 5.2(16) . .
C39B C40B C64B C65B -146.1(9) . .
C41B C40B C64B C65B -0.4(16) . .
C39B C40B C64B C63B -8.5(16) . .
C41B C40B C64B C63B 137.2(11) . .
C63B C64B C65B C66B 0.0(7) . .
C40B C64B C65B C66B 144.8(11) . .
C63B C64B C65B C43B -135.3(13) . .
C40B C64B C65B C43B 9.5(16) . .
C42B C43B C65B C66B -147.0(13) . .
C44B C43B C65B C66B 2.1(17) . .
C42B C43B C65B C64B -13(2) . .
C44B C43B C65B C64B 136.3(14) . .
C64B C65B C66B C67B -144.8(14) . .
C43B C65B C66B C67B -3.1(16) . .
C64B C65B C66B C81B 0.0(4) . .
C43B C65B C66B C81B 141.6(12) . .
C65B C66B C67B C45B -4(2) . .
C81B C66B C67B C45B -145.9(11) . .
C65B C66B C67B C68B 149.0(12) . .
C81B C66B C67B C68B 6.8(15) . .
C46B C45B C67B C66B 156.7(13) . .
C44B C45B C67B C66B 11.2(19) . .
C46B C45B C67B C68B 1.8(8) . .
C44B C45B C67B C68B -143.8(13) . .
C66B C67B C68B C69B -157.0(13) . .
C45B C67B C68B C69B -0.9(4) . .
C66B C67B C68B C82B -21.6(18) . .
C45B C67B C68B C82B 134.5(15) . .
C82B C68B C69B C70B -0.5(19) . .
C67B C68B C69B C70B 142.7(17) . .
C82B C68B C69B C46B -143.5(12) . .
C67B C68B C69B C46B -0.3(4) . .
C47B C46B C69B C70B -14(2) . .
C45B C46B C69B C70B -150.9(13) . .
C47B C46B C69B C68B 138.7(17) . .
C45B C46B C69B C68B 1.4(8) . .
C68B C69B C70B C71B 6(2) . .
C46B C69B C70B C71B 148.6(10) . .
C68B C69B C70B C49B -135.3(15) . .
C46B C69B C70B C49B 6.9(18) . .
C50B C49B C70B C69B 142.2(17) . .
C48B C49B C70B C69B -1.7(19) . .
C50B C49B C70B C71B -0.4(5) . .
C48B C49B C70B C71B -144.3(13) . .
C69B C70B C71B C72B -11.2(17) . .
C49B C70B C71B C72B 137.2(15) . .
C69B C70B C71B C51B -149.0(15) . .
C49B C70B C71B C51B -0.6(4) . .
C52B C51B C71B C70B 150.4(13) . .
C50B C51B C71B C70B 1.4(8) . .
C52B C51B C71B C72B 8.2(17) . .
C50B C51B C71B C72B -140.9(13) . .
C70B C71B C72B C73B -142.9(12) . .
C51B C71B C72B C73B -9.2(17) . .
C70B C71B C72B C82B 9.9(17) . .
C51B C71B C72B C82B 143.5(11) . .
C71B C72B C73B C74B 1.2(16) . .
C82B C72B C73B C74B -150.5(10) . .
C71B C72B C73B C75B 153.2(12) . .
C82B C72B C73B C75B 1.6(16) . .
C72B C73B C74B C52B 8.0(14) . .
C75B C73B C74B C52B -146.3(10) . .
C72B C73B C74B C55B 145.3(11) . .
C75B C73B C74B C55B -9.1(14) . .
C51B C52B C74B C73B -9.3(13) . .
C53B C52B C74B C73B 142.6(9) . .
C51B C52B C74B C55B -152.1(10) . .
C53B C52B C74B C55B -0.1(4) . .
C54B C55B C74B C73B -141.6(11) . .
C56B C55B C74B C73B 5.0(17) . .
C54B C55B C74B C52B -0.2(7) . .
C56B C55B C74B C52B 146.5(13) . .
C74B C73B C75B C79B 152.7(9) . .
C72B C73B C75B C79B -0.5(14) . .
C74B C73B C75B C76B 3.2(16) . .
C72B C73B C75B C76B -150.0(12) . .
C57B C56B C76B C75B 143.2(17) . .
C55B C56B C76B C75B -11(2) . .
C57B C56B C76B C77B 6(3) . .
C55B C56B C76B C77B -149.0(15) . .
C79B C75B C76B C56B -144.1(15) . .
C73B C75B C76B C56B 7.0(19) . .
C79B C75B C76B C77B -0.1(4) . .
C73B C75B C76B C77B 151.0(12) . .
C60B C59B C77B C78B 3.3(19) . .
C58B C59B C77B C78B -140.4(13) . .
C60B C59B C77B C76B 140.8(12) . .
C58B C59B C77B C76B -2.8(18) . .
C56B C76B C77B C59B -2(2) . .
C75B C76B C77B C59B -142.2(14) . .
C56B C76B C77B C78B 140.8(17) . .
C75B C76B C77B C78B 0.2(8) . .
C63B C62B C78B C77B 153.5(12) . .
C61B C62B C78B C77B -4(2) . .
C63B C62B C78B C79B 15(2) . .
C61B C62B C78B C79B -142.0(12) . .
C59B C77B C78B C62B -1.2(19) . .
C76B C77B C78B C62B -142.1(14) . .
C59B C77B C78B C79B 140.7(14) . .
C76B C77B C78B C79B -0.1(10) . .
C76B C75B C79B C80B 149.8(18) . .
C73B C75B C79B C80B -4.4(19) . .
C76B C75B C79B C78B 0.0(4) . .
C73B C75B C79B C78B -154.1(10) . .
C62B C78B C79B C75B 145.0(14) . .
C77B C78B C79B C75B 0.1(8) . .
C62B C78B C79B C80B -6.8(17) . .
C77B C78B C79B C80B -151.7(17) . .
C75B C79B C80B C81B -150.7(11) . .
C78B C79B C80B C81B -5(2) . .
C75B C79B C80B C82B 7(3) . .
C78B C79B C80B C82B 153.6(13) . .
C62B C63B C81B C80B 2.5(16) . .
C64B C63B C81B C80B 143.3(12) . .
C62B C63B C81B C66B -140.9(13) . .
C64B C63B C81B C66B -0.1(7) . .
C79B C80B C81B C63B 7(2) . .
C82B C80B C81B C63B -150.3(13) . .
C79B C80B C81B C66B 144.8(16) . .
C82B C80B C81B C66B -12(2) . .
C67B C66B C81B C63B 149.5(13) . .
C65B C66B C81B C63B 0.1(4) . .
C67B C66B C81B C80B 8.8(17) . .
C65B C66B C81B C80B -140.6(15) . .
C69B C68B C82B C72B -1.2(16) . .
C67B C68B C82B C72B -135.1(14) . .
C69B C68B C82B C80B 150.7(12) . .
C67B C68B C82B C80B 16.8(19) . .
C73B C72B C82B C68B 150.8(12) . .
C71B C72B C82B C68B -3.1(17) . .
C73B C72B C82B C80B 1.8(17) . .
C71B C72B C82B C80B -152.1(14) . .
C79B C80B C82B C68B -158.4(15) . .
C81B C80B C82B C68B 0(2) . .
C79B C80B C82B C72B -6(2) . .
C81B C80B C82B C72B 152.4(14) . .
C01P C02P C03P C03P -100.0(3) . 6
C01P C02P C03P C04P 75.5(4) . .
C04P N1 C04P C05P -180.0(2) 6 .
Ni1 N1 C04P C05P -0.9(5) . .
C04P N1 C04P C03P -2.1(4) 6 .
Ni1 N1 C04P C03P 177.0(2) . .
C03P C03P C04P C05P 179.3(3) 6 .
C02P C03P C04P C05P 2.9(5) . .
C03P C03P C04P N1 1.4(3) 6 .
C02P C03P C04P N1 -175.0(3) . .
N1 C04P C05P C06P 1.9(5) . .
C03P C04P C05P C06P -175.7(3) . .
C04P C05P C06P N2 -1.0(5) . .
C04P C05P C06P C07P 176.5(3) . .
C13P N2 C06P C05P 178.2(3) . .
Ni1 N2 C06P C05P -0.9(4) . .
C13P N2 C06P C07P 0.4(3) . .
Ni1 N2 C06P C07P -178.7(2) . .
C05P C06P C07P C12P -178.5(3) . .
N2 C06P C07P C12P -0.7(4) . .
C05P C06P C07P C08P -0.8(5) . .
N2 C06P C07P C08P 177.1(3) . .
C12P C07P C08P C09P 100.9(5) . .
C06P C07P C08P C09P -76.3(5) . .
C06P C07P C12P C13P 0.6(4) . .
C08P C07P C12P C13P -176.9(4) . .
C06P C07P C12P C11P 178.1(4) . .
C08P C07P C12P C11P 0.5(7) . .
C10P C11P C12P C07P -102.3(5) . .
C10P C11P C12P C13P 74.7(5) . .
C06P N2 C13P C14P -179.8(3) . .
Ni1 N2 C13P C14P -0.7(4) . .
C06P N2 C13P C12P 0.0(3) . .
Ni1 N2 C13P C12P 179.1(2) . .
C07P C12P C13P C14P 179.4(3) . .
C11P C12P C13P C14P 1.8(5) . .
C07P C12P C13P N2 -0.4(4) . .
C11P C12P C13P N2 -178.0(3) . .
N2 C13P C14P C15P 2.0(5) . .
C12P C13P C14P C15P -177.8(3) . .
C15P N3 C15P C14P 179.0(2) 6 .
Ni1 N3 C15P C14P 2.3(5) . .
C15P N3 C15P C16P -0.2(4) 6 .
Ni1 N3 C15P C16P -176.9(2) . .
C13P C14P C15P N3 -2.8(5) . .
C13P C14P C15P C16P 176.3(3) . .
N3 C15P C16P C16P 0.1(3) . 6
C14P C15P C16P C16P -179.1(3) . 6
N3 C15P C16P C17P 175.3(3) . .
C14P C15P C16P C17P -3.9(5) . .
C16P C16P C17P C18P 95.4(3) 6 .
C15P C16P C17P C18P -78.6(4) . .
C06S C01S C02S C03S 0.000(1) . .
C01S C02S C03S C04S 0.000(1) . .
C02S C01S C06S C05S 0.000(2) . .
C04S C05S C06S C01S 0.000(1) . .
C02S C03S C04S C07S 180.000(1) . .
C02S C03S C04S C05S 0.000(1) . .
C06S C05S C04S C07S 180.000(1) . .
C06S C05S C04S C03S 0.000(1) . .
