# Copyright The Royal Society of Chemistry, 1998

data_cond-compound1

_publ_requested_journal           'J. Chem. Soc., Dalton Trans.'
_publ_contact_author
;
Jin-Shun Huang
Fujian Institute of Research on the Structure of Matter, Chinese Academy
of Sciences, Fuzhou, 350002, P. R. China
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            '86 591 3711174'
_publ_contact_author_fax              '86 591 3714946'
_publ_contact_author_email            'hjs@ms.fjirsm.ac.cn'
loop_
_publ_author_name
;
Yong Cui, Jiu-Tong Cheng, De-Liang Long, Fa-Kun Zheng, Wen-Dan Cheng and
Jin-Shun Huang*
;
_publ_author_address
;
State Key Laboratory of Structure Chemistry, Fujian Institute of Research
on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002,
P. R. China
;
_publ_section_title
;
Prepartion, structure and preliminary magnetic studies of tri and
tetra nuclear cobalt-lanthanide carboxylate complexes
;
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C48 H68 Co2 N3 Nd O15'
_chemical_formula_weight          1189.15
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'Co'  'Co'   0.3494   0.9721
 '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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    11.9406(2)
_cell_length_b                    12.6970(2)
_cell_length_c                    22.14010(10)
_cell_angle_alpha                 98.2090(10)
_cell_angle_beta                  98.0830(10)
_cell_angle_gamma                 117.24
_cell_volume                      2871.74(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     7828
_cell_measurement_theta_min       1.86
_cell_measurement_theta_max       23.23

_exptl_crystal_description        'prism''
_exptl_crystal_colour             'redish brown'
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.375
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1222
_exptl_absorpt_coefficient_mu     1.522
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.7403
_exptl_absorpt_correction_T_max   1.0000

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens SMART CCD'
_diffrn_measurement_method        \w
_diffrn_standards_number          none
_diffrn_standards_interval_count  none
_diffrn_standards_interval_time   none
_diffrn_standards_decay_%         none
_diffrn_reflns_number             11281
_diffrn_reflns_av_R_equivalents   0.0230
_diffrn_reflns_av_sigmaI/netI     0.0495
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.86
_diffrn_reflns_theta_max          23.23
_reflns_number_total              7994
_reflns_number_observed           6505
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART & SAINT'
_computing_data_reduction         'Siemens XPREP'
_computing_structure_solution     'Siemens SHELXTL'
_computing_structure_refinement   'Siemens SHELXTL'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+3.2370P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7994
_refine_ls_number_parameters      748
_refine_ls_number_restraints      32
_refine_ls_R_factor_all           0.0537
_refine_ls_R_factor_obs           0.0376
_refine_ls_wR_factor_all          0.0904
_refine_ls_wR_factor_obs          0.0814
_refine_ls_goodness_of_fit_all    1.036
_refine_ls_goodness_of_fit_obs    1.047
_refine_ls_restrained_S_all       1.035
_refine_ls_restrained_S_obs       1.045
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_mean         0.000

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Nd Nd 0.37666(3) 0.33104(2) 0.259589(12) 0.05032(10) Uani 1 d . .
Co1 Co 0.25648(6) 0.17326(6) 0.40250(3) 0.0549(2) Uani 1 d . .
Co2 Co 0.19080(7) 0.33401(6) 0.09153(3) 0.0638(2) Uani 1 d . .
O1 O 0.5891(4) 0.5109(3) 0.3281(2) 0.0804(11) Uani 1 d . .
O2 O 0.6073(4) 0.4074(4) 0.2472(2) 0.0750(10) Uani 1 d . .
O3 O 0.7793(5) 0.5612(5) 0.3093(3) 0.146(2) Uani 1 d . .
O11 O 0.3234(4) 0.4042(3) 0.3491(2) 0.0757(10) Uani 1 d . .
O12 O 0.2685(4) 0.3311(3) 0.4304(2) 0.0688(9) Uani 1 d . .
O21 O 0.2152(4) 0.1320(3) 0.2611(2) 0.0836(11) Uani 1 d . .
O22 O 0.1136(3) 0.0527(3) 0.3322(2) 0.0666(9) Uani 1 d . .
O31 O 0.4725(4) 0.2523(4) 0.3294(2) 0.0819(11) Uani 1 d . .
O32 O 0.4011(3) 0.1439(3) 0.3974(2) 0.0678(9) Uani 1 d . .
O41 O 0.4164(3) 0.4953(3) 0.2081(2) 0.0733(10) Uani 1 d . .
O42 O 0.3089(4) 0.5081(3) 0.1234(2) 0.0812(11) Uani 1 d . .
O51 O 0.3554(3) 0.2227(3) 0.1576(2) 0.0685(9) Uani 1 d . .
O52 O 0.2590(4) 0.2270(4) 0.0658(2) 0.0815(11) Uani 1 d . .
O61 O 0.1675(4) 0.3093(4) 0.2146(2) 0.0919(13) Uani 1 d . .
O62 O 0.0386(4) 0.2803(4) 0.1268(2) 0.1031(14) Uani 1 d . .
N N 0.6620(5) 0.4968(5) 0.2959(3) 0.0871(15) Uani 1 d . .
N1 N 0.2099(4) 0.1098(4) 0.4820(2) 0.0576(10) Uani 1 d . .
N2 N 0.1043(4) 0.3470(4) 0.0060(2) 0.0692(12) Uani 1 d . .
C11 C 0.3017(4) 0.4153(4) 0.4017(2) 0.0537(12) Uani 1 d . .
C12 C 0.3138(6) 0.5355(5) 0.4339(3) 0.074(2) Uani 1 d . .
C13 C 0.3436(27) 0.5389(20) 0.5085(11) 0.163(11) Uani 0.50 d P 1
H13A H 0.4271(27) 0.5451(20) 0.5212(11) 0.195 Uiso 0.50 calc PR 1
H13B H 0.2783(27) 0.4656(20) 0.5162(11) 0.195 Uiso 0.50 calc PR 1
H13C H 0.3429(27) 0.6081(20) 0.5321(11) 0.195 Uiso 0.50 calc PR 1
C14 C 0.1907(36) 0.5265(34) 0.4210(18) 0.238(26) Uani 0.50 d P 1
H14A H 0.1286(36) 0.4530(34) 0.4299(18) 0.285 Uiso 0.50 calc PR 1
H14B H 0.1662(36) 0.5248(34) 0.3775(18) 0.285 Uiso 0.50 calc PR 1
H14C H 0.1931(36) 0.5955(34) 0.4466(18) 0.285 Uiso 0.50 calc PR 1
C15 C 0.4270(29) 0.6329(15) 0.4257(16) 0.197(16) Uani 0.50 d P 1
H15A H 0.4994(29) 0.6199(15) 0.4374(16) 0.237 Uiso 0.50 calc PR 1
H15B H 0.4427(29) 0.7079(15) 0.4516(16) 0.237 Uiso 0.50 calc PR 1
H15C H 0.4159(29) 0.6373(15) 0.3825(16) 0.237 Uiso 0.50 calc PR 1
C13A C 0.4197(19) 0.5988(18) 0.4901(11) 0.111(7) Uani 0.50 d P 2
H13D H 0.4981(19) 0.6058(18) 0.4801(11) 0.133 Uiso 0.50 calc PR 2
H13E H 0.3993(19) 0.5535(18) 0.5219(11) 0.133 Uiso 0.50 calc PR 2
H13F H 0.4313(19) 0.6787(18) 0.5053(11) 0.133 Uiso 0.50 calc PR 2
C14A C 0.1867(22) 0.5201(17) 0.4449(13) 0.084(6) Uani 0.50 d P 2
H14D H 0.1213(22) 0.4781(17) 0.4064(13) 0.100 Uiso 0.50 calc PR 2
H14E H 0.1946(22) 0.5987(17) 0.4594(13) 0.100 Uiso 0.50 calc PR 2
H14F H 0.1626(22) 0.4735(17) 0.4760(13) 0.100 Uiso 0.50 calc PR 2
C15A C 0.3443(31) 0.6288(22) 0.3856(12) 0.164(14) Uani 0.50 d P 2
H15D H 0.2767(31) 0.5905(22) 0.3478(12) 0.197 Uiso 0.50 calc PR 2
H15E H 0.4258(31) 0.6468(22) 0.3754(12) 0.197 Uiso 0.50 calc PR 2
H15F H 0.3481(31) 0.7030(22) 0.4055(12) 0.197 Uiso 0.50 calc PR 2
C21 C 0.1307(5) 0.0465(5) 0.2772(2) 0.0614(13) Uani 1 d . .
C22 C 0.0477(5) -0.0764(5) 0.2293(3) 0.081(2) Uani 1 d . .
C23 C 0.1271(9) -0.1423(8) 0.2326(4) 0.161(4) Uani 1 d . .
H23A H 0.2078(9) -0.0950(8) 0.2218(4) 0.193 Uiso 1 calc R .
H23B H 0.0796(9) -0.2207(8) 0.2037(4) 0.193 Uiso 1 calc R .
H23C H 0.1438(9) -0.1527(8) 0.2744(4) 0.193 Uiso 1 calc R .
C24 C -0.0787(7) -0.1493(7) 0.2460(4) 0.160(4) Uani 1 d . .
H24A H -0.0625(7) -0.1607(7) 0.2876(4) 0.192 Uiso 1 calc R .
H24B H -0.1272(7) -0.2272(7) 0.2167(4) 0.192 Uiso 1 calc R .
H24C H -0.1274(7) -0.1065(7) 0.2444(4) 0.192 Uiso 1 calc R .
C25 C 0.0250(9) -0.0572(8) 0.1642(3) 0.159(4) Uani 1 d . .
H25A H 0.1068(9) -0.0105(8) 0.1543(3) 0.191 Uiso 1 calc R .
H25B H -0.0232(9) -0.0141(8) 0.1623(3) 0.191 Uiso 1 calc R .
H25C H -0.0231(9) -0.1347(8) 0.1346(3) 0.191 Uiso 1 calc R .
C31 C 0.4739(5) 0.1798(5) 0.3607(2) 0.0540(12) Uani 1 d D .
C32 C 0.5595(22) 0.1241(21) 0.3476(9) 0.060(6) Uani 0.50 d PD 1
C33 C 0.5539(23) 0.0927(20) 0.2796(9) 0.077(5) Uani 0.50 d PD 1
H33A H 0.4685(23) 0.0286(20) 0.2581(9) 0.092 Uiso 0.50 calc PR 1
H33B H 0.6158(23) 0.0660(20) 0.2739(9) 0.092 Uiso 0.50 calc PR 1
H33C H 0.5737(23) 0.1633(20) 0.2628(9) 0.092 Uiso 0.50 calc PR 1
C34 C 0.6944(26) 0.2242(31) 0.3782(18) 0.213(22) Uani 0.50 d PD 1
H34A H 0.7023(26) 0.2474(31) 0.4224(18) 0.255 Uiso 0.50 calc PR 1
H34B H 0.7126(26) 0.2932(31) 0.3602(18) 0.255 Uiso 0.50 calc PR 1
H34C H 0.7549(26) 0.1961(31) 0.3714(18) 0.255 Uiso 0.50 calc PR 1
C35 C 0.5278(30) 0.0146(24) 0.3745(11) 0.164(15) Uani 0.50 d PD 1
H35A H 0.5318(30) 0.0358(24) 0.4184(11) 0.197 Uiso 0.50 calc PR 1
H35B H 0.5891(30) -0.0130(24) 0.3690(11) 0.197 Uiso 0.50 calc PR 1
H35C H 0.4421(30) -0.0493(24) 0.3533(11) 0.197 Uiso 0.50 calc PR 1
C32A C 0.5846(20) 0.1476(22) 0.3648(12) 0.075(8) Uani 0.50 d PD 2
C33A C 0.5487(41) 0.0682(36) 0.3002(15) 0.239(25) Uani 0.50 d PD 2
H33D H 0.5493(41) 0.1144(36) 0.2694(15) 0.287 Uiso 0.50 calc PR 2
H33E H 0.4637(41) -0.0004(36) 0.2933(15) 0.287 Uiso 0.50 calc PR 2
H33F H 0.6103(41) 0.0401(36) 0.2968(15) 0.287 Uiso 0.50 calc PR 2
C34A C 0.7141(20) 0.2605(23) 0.3738(10) 0.089(6) Uani 0.50 d PD 2
H34D H 0.7098(20) 0.3019(23) 0.3412(10) 0.107 Uiso 0.50 calc PR 2
H34E H 0.7800(20) 0.2375(23) 0.3719(10) 0.107 Uiso 0.50 calc PR 2
H34F H 0.7346(20) 0.3137(23) 0.4139(10) 0.107 Uiso 0.50 calc PR 2
C35A C 0.5848(21) 0.0786(24) 0.4145(12) 0.151(12) Uani 0.50 d PD 2
H35D H 0.6078(21) 0.1311(24) 0.4552(12) 0.182 Uiso 0.50 calc PR 2
H35E H 0.6467(21) 0.0507(24) 0.4119(12) 0.182 Uiso 0.50 calc PR 2
H35F H 0.5001(21) 0.0099(24) 0.4082(12) 0.182 Uiso 0.50 calc PR 2
C41 C 0.3892(5) 0.5550(4) 0.1756(3) 0.0596(13) Uani 1 d . .
C42 C 0.4529(6) 0.6924(5) 0.1991(3) 0.081(2) Uani 1 d . .
C43 C 0.3510(8) 0.7179(7) 0.2201(5) 0.175(5) Uani 1 d . .
H43A H 0.2774(8) 0.6867(7) 0.1854(5) 0.210 Uiso 1 calc R .
H43B H 0.3859(8) 0.8043(7) 0.2345(5) 0.210 Uiso 1 calc R .
H43C H 0.3247(8) 0.6790(7) 0.2536(5) 0.210 Uiso 1 calc R .
C44 C 0.4911(11) 0.7556(7) 0.1469(5) 0.198(5) Uani 1 d . .
H44A H 0.4166(11) 0.7238(7) 0.1127(5) 0.237 Uiso 1 calc R .
H44B H 0.5567(11) 0.7417(7) 0.1328(5) 0.237 Uiso 1 calc R .
H44C H 0.5243(11) 0.8415(7) 0.1620(5) 0.237 Uiso 1 calc R .
C45 C 0.5678(6) 0.7409(6) 0.2529(4) 0.117(3) Uani 1 d . .
H45A H 0.5424(6) 0.7000(6) 0.2859(4) 0.140 Uiso 1 calc R .
H45B H 0.6013(6) 0.8268(6) 0.2682(4) 0.140 Uiso 1 calc R .
H45C H 0.6336(6) 0.7270(6) 0.2390(4) 0.140 Uiso 1 calc R .
C51 C 0.3245(5) 0.1924(4) 0.0991(3) 0.0626(14) Uani 1 d . .
C52 C 0.3699(7) 0.1107(6) 0.0647(3) 0.086(2) Uani 1 d . .
C53 C 0.4176(40) 0.1661(36) 0.0108(15) 0.167(19) Uani 0.50 d P 1
H53A H 0.4960(40) 0.2425(36) 0.0271(15) 0.200 Uiso 0.50 calc PR 1
H53B H 0.3527(40) 0.1790(36) -0.0125(15) 0.200 Uiso 0.50 calc PR 1
H53C H 0.4343(40) 0.1116(36) -0.0164(15) 0.200 Uiso 0.50 calc PR 1
C54 C 0.4809(37) 0.1144(38) 0.1094(15) 0.200(21) Uani 0.50 d P 1
H54A H 0.5517(37) 0.1964(38) 0.1223(15) 0.240 Uiso 0.50 calc PR 1
H54B H 0.5085(37) 0.0620(38) 0.0885(15) 0.240 Uiso 0.50 calc PR 1
H54C H 0.4526(37) 0.0873(38) 0.1455(15) 0.240 Uiso 0.50 calc PR 1
C55 C 0.2492(39) -0.0070(24) 0.0385(21) 0.242(29) Uani 0.50 d P 1
H55A H 0.1884(39) 0.0052(24) 0.0112(21) 0.291 Uiso 0.50 calc PR 1
H55B H 0.2126(39) -0.0386(24) 0.0721(21) 0.291 Uiso 0.50 calc PR 1
H55C H 0.2685(39) -0.0639(24) 0.0151(21) 0.291 Uiso 0.50 calc PR 1
C53A C 0.4890(40) 0.1845(33) 0.0443(23) 0.211(26) Uani 0.50 d P 2
H53D H 0.5537(40) 0.2457(33) 0.0797(23) 0.253 Uiso 0.50 calc PR 2
H53E H 0.4699(40) 0.2229(33) 0.0131(23) 0.253 Uiso 0.50 calc PR 2
H53F H 0.5207(40) 0.1327(33) 0.0268(23) 0.253 Uiso 0.50 calc PR 2
C54A C 0.3907(37) 0.0322(27) 0.1047(15) 0.147(13) Uani 0.50 d P 2
H54D H 0.4547(37) 0.0830(27) 0.1427(15) 0.176 Uiso 0.50 calc PR 2
H54E H 0.4200(37) -0.0170(27) 0.0822(15) 0.176 Uiso 0.50 calc PR 2
H54F H 0.3107(37) -0.0196(27) 0.1148(15) 0.176 Uiso 0.50 calc PR 2
C55A C 0.2710(30) 0.0169(33) 0.0104(15) 0.188(20) Uani 0.50 d P 2
H55D H 0.1936(30) -0.0311(33) 0.0236(15) 0.226 Uiso 0.50 calc PR 2
H55E H 0.3028(30) -0.0348(33) -0.0070(15) 0.226 Uiso 0.50 calc PR 2
H55F H 0.2520(30) 0.0554(33) -0.0208(15) 0.226 Uiso 0.50 calc PR 2
C61 C 0.0614(6) 0.2873(6) 0.1851(3) 0.077(2) Uani 1 d D .
C62 C -0.0346(17) 0.2949(20) 0.2245(10) 0.080(7) Uani 0.50 d PD 1
C63 C -0.0346(31) 0.2320(45) 0.2781(16) 0.106(11) Uani 0.50 d PD 1
H63A H -0.0604(31) 0.1481(45) 0.2613(16) 0.127 Uiso 0.50 calc PR 1
H63B H -0.0944(31) 0.2364(45) 0.3018(16) 0.127 Uiso 0.50 calc PR 1
H63C H 0.0508(31) 0.2717(45) 0.3049(16) 0.127 Uiso 0.50 calc PR 1
C64 C -0.1689(15) 0.2390(19) 0.1793(9) 0.109(6) Uani 0.50 d PD 1
H64A H -0.1627(15) 0.2824(19) 0.1467(9) 0.130 Uiso 0.50 calc PR 1
H64B H -0.2293(15) 0.2450(19) 0.2021(9) 0.130 Uiso 0.50 calc PR 1
H64C H -0.1984(15) 0.1549(19) 0.1610(9) 0.130 Uiso 0.50 calc PR 1
C65 C 0.0070(23) 0.4271(21) 0.2543(10) 0.122(9) Uani 0.50 d PD 1
H65A H 0.0083(23) 0.4704(21) 0.2220(10) 0.146 Uiso 0.50 calc PR 1
H65B H 0.0920(23) 0.4647(21) 0.2814(10) 0.146 Uiso 0.50 calc PR 1
H65C H -0.0532(23) 0.4294(21) 0.2783(10) 0.146 Uiso 0.50 calc PR 1
C62A C -0.0613(16) 0.2450(20) 0.2112(11) 0.074(6) Uani 0.50 d PD 2
C63A C -0.0411(38) 0.2036(53) 0.2701(19) 0.145(15) Uani 0.50 d PD 2
H63D H -0.0359(38) 0.1302(53) 0.2598(19) 0.174 Uiso 0.50 calc PR 2
H63E H -0.1125(38) 0.1882(53) 0.2894(19) 0.174 Uiso 0.50 calc PR 2
H63F H 0.0379(38) 0.2659(53) 0.2986(19) 0.174 Uiso 0.50 calc PR 2
C64A C -0.1821(14) 0.1364(20) 0.1684(10) 0.158(9) Uani 0.50 d PD 2
H64D H -0.2015(14) 0.1560(20) 0.1293(10) 0.189 Uiso 0.50 calc PR 2
H64E H -0.2536(14) 0.1167(20) 0.1881(10) 0.189 Uiso 0.50 calc PR 2
H64F H -0.1677(14) 0.0678(20) 0.1607(10) 0.189 Uiso 0.50 calc PR 2
C65A C -0.0710(30) 0.3607(25) 0.2220(14) 0.171(15) Uani 0.50 d PD 2
H65D H -0.0838(30) 0.3818(25) 0.1826(14) 0.205 Uiso 0.50 calc PR 2
H65E H 0.0075(30) 0.4256(25) 0.2497(14) 0.205 Uiso 0.50 calc PR 2
H65F H -0.1429(30) 0.3480(25) 0.2405(14) 0.205 Uiso 0.50 calc PR 2
C81 C 0.2228(5) 0.1871(5) 0.5326(2) 0.0647(14) Uani 1 d . .
H81A H 0.2590(5) 0.2692(5) 0.5320(2) 0.078 Uiso 1 calc R .
C82 C 0.1856(5) 0.1534(6) 0.5867(2) 0.074(2) Uani 1 d . .
H82A H 0.1984(5) 0.2116(6) 0.6216(2) 0.089 Uiso 1 calc R .
C83 C 0.1307(5) 0.0348(7) 0.5873(3) 0.077(2) Uani 1 d . .
H83A H 0.1036(5) 0.0104(7) 0.6228(3) 0.093 Uiso 1 calc R .
C84 C 0.1137(5) -0.0525(6) 0.5355(3) 0.0639(14) Uani 1 d . .
C85 C 0.0535(6) -0.1793(7) 0.5322(4) 0.088(2) Uani 1 d . .
H85A H 0.0212(6) -0.2084(7) 0.5658(4) 0.105 Uiso 1 calc R .
C86 C 0.0424(6) -0.2582(7) 0.4810(4) 0.098(2) Uani 1 d . .
H86A H 0.0023(6) -0.3411(7) 0.4798(4) 0.118 Uiso 1 calc R .
C87 C 0.0900(7) -0.2179(6) 0.4301(3) 0.094(2) Uani 1 d . .
H87A H 0.0826(7) -0.2733(6) 0.3953(3) 0.112 Uiso 1 calc R .
C88 C 0.1471(6) -0.0969(5) 0.4315(3) 0.079(2) Uani 1 d . .
H88A H 0.1794(6) -0.0701(5) 0.3975(3) 0.094 Uiso 1 calc R .
C89 C 0.1585(4) -0.0114(5) 0.4833(2) 0.0571(13) Uani 1 d . .
C91 C -0.0140(6) 0.3305(5) -0.0016(3) 0.083(2) Uani 1 d . .
H91A H -0.0621(6) 0.2978(5) 0.0270(3) 0.100 Uiso 1 calc R .
C92 C -0.0718(7) 0.3613(7) -0.0529(4) 0.103(2) Uani 1 d . .
H92A H -0.1556(7) 0.3498(7) -0.0577(4) 0.124 Uiso 1 calc R .
C93 C 0.0023(9) 0.4084(6) -0.0940(3) 0.103(2) Uani 1 d . .
H93A H -0.0327(9) 0.4299(6) -0.1272(3) 0.124 Uiso 1 calc R .
C94 C 0.1256(7) 0.4255(5) -0.0888(3) 0.083(2) Uani 1 d . .
C95 C 0.2036(9) 0.4722(6) -0.1320(3) 0.097(2) Uani 1 d . .
H95A H 0.1722(9) 0.4947(6) -0.1658(3) 0.117 Uiso 1 calc R .
C96 C 0.3214(9) 0.4833(7) -0.1236(4) 0.115(3) Uani 1 d . .
H96A H 0.3720(9) 0.5142(7) -0.1518(4) 0.139 Uiso 1 calc R .
C97 C 0.3695(7) 0.4502(7) -0.0746(3) 0.111(2) Uani 1 d . .
H97A H 0.4519(7) 0.4582(7) -0.0702(3) 0.133 Uiso 1 calc R .
C98 C 0.2983(6) 0.4051(6) -0.0316(3) 0.088(2) Uani 1 d . .
H98A H 0.3327(6) 0.3829(6) 0.0015(3) 0.105 Uiso 1 calc R .
C99 C 0.1757(6) 0.3927(5) -0.0375(2) 0.070(2) Uani 1 d . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Nd 0.0538(2) 0.0560(2) 0.0450(2) 0.01225(12) 0.01899(12) 0.02777(13)
Co1 0.0598(4) 0.0596(4) 0.0474(4) 0.0126(3) 0.0203(3) 0.0287(3)
Co2 0.0640(4) 0.0678(5) 0.0494(4) 0.0154(3) 0.0106(3) 0.0240(4)
O1 0.078(3) 0.075(3) 0.070(3) 0.009(2) 0.007(2) 0.027(2)
O2 0.067(2) 0.089(3) 0.076(3) 0.031(2) 0.034(2) 0.036(2)
O3 0.055(3) 0.144(5) 0.177(6) 0.025(4) 0.014(3) 0.005(3)
O11 0.103(3) 0.083(3) 0.058(2) 0.012(2) 0.038(2) 0.055(2)
O12 0.095(3) 0.057(2) 0.060(2) 0.016(2) 0.027(2) 0.039(2)
O21 0.077(3) 0.073(3) 0.073(3) 0.019(2) 0.024(2) 0.012(2)
O22 0.070(2) 0.070(2) 0.048(2) 0.006(2) 0.016(2) 0.026(2)
O31 0.080(3) 0.103(3) 0.089(3) 0.046(3) 0.031(2) 0.055(2)
O32 0.067(2) 0.081(2) 0.066(2) 0.025(2) 0.031(2) 0.038(2)
O41 0.079(3) 0.064(2) 0.075(2) 0.025(2) 0.009(2) 0.033(2)
O42 0.090(3) 0.065(2) 0.063(2) 0.013(2) -0.002(2) 0.023(2)
O51 0.088(3) 0.072(2) 0.050(2) 0.007(2) 0.023(2) 0.043(2)
O52 0.105(3) 0.090(3) 0.059(2) 0.019(2) 0.018(2) 0.056(3)
O61 0.062(3) 0.135(4) 0.097(3) 0.036(3) 0.027(2) 0.059(3)
O62 0.081(3) 0.144(4) 0.077(3) 0.038(3) 0.034(2) 0.041(3)
N 0.070(4) 0.089(4) 0.094(4) 0.035(3) 0.016(3) 0.029(3)
N1 0.055(2) 0.072(3) 0.051(2) 0.019(2) 0.018(2) 0.033(2)
N2 0.066(3) 0.064(3) 0.061(3) 0.007(2) 0.002(2) 0.024(2)
C11 0.047(3) 0.059(3) 0.054(3) 0.000(3) 0.013(2) 0.028(3)
C12 0.079(4) 0.064(4) 0.081(4) 0.002(3) 0.031(3) 0.037(3)
C13 0.261(35) 0.131(20) 0.103(15) -0.046(16) -0.003(20) 0.135(22)
C14 0.228(34) 0.277(37) 0.228(42) -0.113(29) -0.075(28) 0.222(32)
C15 0.243(33) 0.037(9) 0.293(41) 0.007(16) 0.183(31) 0.029(13)
C13A 0.095(13) 0.080(13) 0.128(19) -0.022(12) -0.007(12) 0.041(10)
C14A 0.082(11) 0.053(8) 0.116(15) -0.003(8) 0.036(11) 0.036(7)
C15A 0.291(39) 0.150(20) 0.185(23) 0.125(19) 0.162(25) 0.164(25)
C21 0.054(3) 0.064(3) 0.054(3) 0.006(3) 0.013(3) 0.021(3)
C22 0.063(4) 0.074(4) 0.067(4) -0.008(3) 0.013(3) 0.009(3)
C23 0.151(8) 0.127(7) 0.172(9) -0.059(6) -0.011(7) 0.081(6)
C24 0.100(6) 0.100(6) 0.169(8) -0.042(6) 0.053(6) -0.027(5)
C25 0.163(8) 0.153(8) 0.065(5) -0.020(5) -0.008(5) 0.021(6)
C31 0.052(3) 0.063(3) 0.052(3) 0.012(3) 0.011(2) 0.033(3)
C32 0.058(10) 0.075(11) 0.039(13) -0.013(11) -0.008(9) 0.040(9)
C33 0.091(11) 0.078(10) 0.066(8) -0.001(7) 0.042(8) 0.044(9)
C34 0.105(28) 0.236(43) 0.307(44) -0.005(32) -0.016(25) 0.128(31)
C35 0.309(43) 0.226(31) 0.122(18) 0.094(19) 0.115(23) 0.233(34)
C32A 0.055(12) 0.105(15) 0.050(13) -0.029(10) -0.016(9) 0.048(12)
C33A 0.233(39) 0.254(45) 0.239(50) -0.084(38) -0.032(33) 0.190(37)
C34A 0.045(9) 0.116(12) 0.082(11) -0.009(9) 0.022(8) 0.027(9)
C35A 0.103(14) 0.203(26) 0.254(32) 0.165(25) 0.076(19) 0.120(18)
C41 0.059(3) 0.053(3) 0.064(3) 0.017(3) 0.017(3) 0.023(3)
C42 0.071(4) 0.057(3) 0.102(5) 0.017(3) 0.000(3) 0.028(3)
C43 0.108(6) 0.110(6) 0.269(13) -0.049(7) -0.005(7) 0.062(6)
C44 0.273(13) 0.076(5) 0.163(9) 0.064(6) 0.014(9) 0.018(7)
C45 0.088(5) 0.073(4) 0.142(7) -0.004(4) -0.029(5) 0.024(4)
C51 0.070(3) 0.055(3) 0.053(3) 0.008(3) 0.025(3) 0.020(3)
C52 0.126(6) 0.081(4) 0.066(4) 0.009(3) 0.041(4) 0.060(4)
C53 0.281(53) 0.202(32) 0.156(22) 0.086(22) 0.168(30) 0.186(40)
C54 0.247(38) 0.300(46) 0.150(22) -0.034(34) -0.003(29) 0.250(39)
C55 0.290(42) 0.067(12) 0.292(49) -0.056(17) 0.218(41) 0.009(16)
C53A 0.199(35) 0.149(22) 0.399(72) 0.139(34) 0.232(45) 0.113(24)
C54A 0.258(41) 0.135(21) 0.126(22) 0.037(20) 0.085(28) 0.148(25)
C55A 0.152(23) 0.230(41) 0.154(24) -0.096(24) -0.005(21) 0.122(28)
C61 0.066(4) 0.097(4) 0.078(4) 0.032(4) 0.030(3) 0.040(3)
C62 0.050(9) 0.125(20) 0.072(14) 0.033(13) 0.019(8) 0.043(11)
C63 0.084(15) 0.197(27) 0.097(16) 0.091(19) 0.043(12) 0.096(16)
C64 0.070(11) 0.140(16) 0.128(15) 0.044(14) 0.029(10) 0.057(12)
C65 0.121(17) 0.196(25) 0.081(12) 0.019(12) 0.026(10) 0.107(17)
C62A 0.057(12) 0.110(16) 0.059(10) 0.016(10) 0.024(9) 0.043(10)
C63A 0.140(25) 0.202(31) 0.165(27) 0.087(21) 0.128(22) 0.105(22)
C64A 0.055(9) 0.208(22) 0.142(16) 0.012(18) 0.037(10) 0.013(13)
C65A 0.239(42) 0.217(33) 0.222(39) 0.138(29) 0.164(32) 0.192(35)
C81 0.050(3) 0.083(4) 0.051(3) 0.009(3) 0.009(2) 0.027(3)
C82 0.065(3) 0.113(5) 0.042(3) 0.014(3) 0.017(3) 0.041(4)
C83 0.066(4) 0.126(6) 0.059(4) 0.047(4) 0.025(3) 0.053(4)
C84 0.050(3) 0.097(4) 0.064(4) 0.039(3) 0.022(3) 0.044(3)
C85 0.078(4) 0.115(6) 0.111(5) 0.072(5) 0.046(4) 0.061(4)
C86 0.091(5) 0.085(5) 0.152(7) 0.062(5) 0.052(5) 0.055(4)
C87 0.113(5) 0.085(5) 0.115(6) 0.043(4) 0.047(4) 0.063(4)
C88 0.095(4) 0.086(4) 0.083(4) 0.039(4) 0.042(3) 0.057(4)
C89 0.049(3) 0.077(4) 0.061(3) 0.029(3) 0.020(2) 0.038(3)
C91 0.074(4) 0.084(4) 0.074(4) 0.000(3) 0.000(3) 0.034(3)
C92 0.090(5) 0.115(6) 0.092(5) -0.013(5) -0.017(4) 0.061(5)
C93 0.140(7) 0.096(5) 0.067(4) 0.004(4) -0.008(5) 0.065(5)
C94 0.099(5) 0.068(4) 0.062(4) 0.004(3) -0.005(4) 0.036(4)
C95 0.140(7) 0.084(5) 0.059(4) 0.033(3) 0.014(4) 0.046(5)
C96 0.133(7) 0.102(6) 0.083(5) 0.038(4) 0.025(5) 0.030(5)
C97 0.103(5) 0.123(6) 0.080(5) 0.040(4) 0.025(4) 0.029(5)
C98 0.077(4) 0.102(5) 0.067(4) 0.034(4) 0.013(3) 0.026(4)
C99 0.087(4) 0.053(3) 0.044(3) 0.010(2) -0.002(3) 0.020(3)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Nd O11 2.358(3) . ?
Nd O21 2.385(4) . ?
Nd O31 2.385(4) . ?
Nd O51 2.385(3) . ?
Nd O41 2.408(4) . ?
Nd O61 2.428(4) . ?
Nd O2 2.538(3) . ?
Nd O1 2.565(4) . ?
Nd N 2.977(6) . ?
Co1 O32 1.940(3) . ?
Co1 O12 1.943(3) . ?
Co1 O22 1.964(3) . ?
Co1 N1 2.081(4) . ?
Co2 O52 1.939(4) . ?
Co2 O42 1.948(4) . ?
Co2 O62 1.948(4) . ?
Co2 N2 2.092(4) . ?
O1 N 1.257(6) . ?
O2 N 1.284(6) . ?
O3 N 1.218(6) . ?
O11 C11 1.233(6) . ?
O12 C11 1.256(6) . ?
O21 C21 1.237(6) . ?
O22 C21 1.260(6) . ?
O31 C31 1.233(6) . ?
O32 C31 1.252(6) . ?
O41 C41 1.230(6) . ?
O42 C41 1.257(6) . ?
O51 C51 1.246(6) . ?
O52 C51 1.262(6) . ?
O61 C61 1.226(6) . ?
O62 C61 1.262(7) . ?
N1 C81 1.319(6) . ?
N1 C89 1.377(6) . ?
N2 C91 1.311(7) . ?
N2 C99 1.389(7) . ?
C11 C12 1.522(7) . ?
C12 C14 1.41(4) . ?
C12 C15 1.41(2) . ?
C12 C13A 1.46(2) . ?
C12 C14A 1.50(2) . ?
C12 C13 1.63(2) . ?
C12 C15A 1.66(2) . ?
C21 C22 1.536(7) . ?
C22 C24 1.500(8) . ?
C22 C25 1.502(9) . ?
C22 C23 1.525(9) . ?
C31 C32 1.52(2) . ?
C31 C32A 1.55(2) . ?
C32 C33 1.49(2) . ?
C32 C34 1.50(2) . ?
C32 C35 1.50(2) . ?
C32A C35A 1.50(2) . ?
C32A C33A 1.51(2) . ?
C32A C34A 1.51(2) . ?
C41 C42 1.519(7) . ?
C42 C45 1.495(8) . ?
C42 C44 1.504(10) . ?
C42 C43 1.510(9) . ?
C51 C52 1.534(7) . ?
C52 C55A 1.47(3) . ?
C52 C53A 1.48(3) . ?
C52 C55 1.48(3) . ?
C52 C54A 1.50(3) . ?
C52 C54 1.51(3) . ?
C52 C53 1.52(3) . ?
C61 C62A 1.54(2) . ?
C61 C62 1.56(2) . ?
C62 C63 1.52(2) . ?
C62 C65 1.53(2) . ?
C62 C64 1.54(2) . ?
C62A C63A 1.50(2) . ?
C62A C65A 1.51(2) . ?
C62A C64A 1.52(2) . ?
C81 C82 1.394(7) . ?
C82 C83 1.342(8) . ?
C83 C84 1.398(8) . ?
C84 C89 1.408(7) . ?
C84 C85 1.417(8) . ?
C85 C86 1.349(9) . ?
C86 C87 1.392(9) . ?
C87 C88 1.359(8) . ?
C88 C89 1.406(7) . ?
C91 C92 1.439(9) . ?
C92 C93 1.366(10) . ?
C93 C94 1.372(9) . ?
C94 C99 1.412(8) . ?
C94 C95 1.428(9) . ?
C95 C96 1.331(10) . ?
C96 C97 1.364(10) . ?
C97 C98 1.377(8) . ?
C98 C99 1.384(8) . ?

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
O11 Nd O21 87.14(13) . . ?
O11 Nd O31 84.66(13) . . ?
O21 Nd O31 71.66(14) . . ?
O11 Nd O51 161.21(13) . . ?
O21 Nd O51 80.27(13) . . ?
O31 Nd O51 104.27(13) . . ?
O11 Nd O41 99.03(13) . . ?
O21 Nd O41 142.69(13) . . ?
O31 Nd O41 145.28(13) . . ?
O51 Nd O41 83.13(12) . . ?
O11 Nd O61 78.33(14) . . ?
O21 Nd O61 72.61(15) . . ?
O31 Nd O61 140.95(14) . . ?
O51 Nd O61 84.60(13) . . ?
O41 Nd O61 72.74(13) . . ?
O11 Nd O2 123.58(14) . . ?
O21 Nd O2 130.34(14) . . ?
O31 Nd O2 73.63(12) . . ?
O51 Nd O2 75.12(13) . . ?
O41 Nd O2 75.79(12) . . ?
O61 Nd O2 144.24(13) . . ?
O11 Nd O1 73.85(14) . . ?
O21 Nd O1 140.57(13) . . ?
O31 Nd O1 72.41(13) . . ?
O51 Nd O1 124.40(13) . . ?
O41 Nd O1 75.53(12) . . ?
O61 Nd O1 133.33(14) . . ?
O2 Nd O1 50.17(13) . . ?
O11 Nd N 98.5(2) . . ?
O21 Nd N 141.79(14) . . ?
O31 Nd N 71.31(14) . . ?
O51 Nd N 100.0(2) . . ?
O41 Nd N 74.00(13) . . ?
O61 Nd N 145.58(15) . . ?
O2 Nd N 25.37(13) . . ?
O1 Nd N 24.81(13) . . ?
O32 Co1 O12 125.9(2) . . ?
O32 Co1 O22 105.79(15) . . ?
O12 Co1 O22 119.0(2) . . ?
O32 Co1 N1 99.56(15) . . ?
O12 Co1 N1 96.6(2) . . ?
O22 Co1 N1 105.2(2) . . ?
O52 Co2 O42 119.4(2) . . ?
O52 Co2 O62 122.2(2) . . ?
O42 Co2 O62 111.5(2) . . ?
O52 Co2 N2 103.0(2) . . ?
O42 Co2 N2 96.0(2) . . ?
O62 Co2 N2 96.7(2) . . ?
N O1 Nd 96.3(3) . . ?
N O2 Nd 96.8(3) . . ?
C11 O11 Nd 160.5(4) . . ?
C11 O12 Co1 126.2(3) . . ?
C21 O21 Nd 162.3(4) . . ?
C21 O22 Co1 119.5(3) . . ?
C31 O31 Nd 156.0(4) . . ?
C31 O32 Co1 124.8(3) . . ?
C41 O41 Nd 156.9(3) . . ?
C41 O42 Co2 124.3(3) . . ?
C51 O51 Nd 156.7(4) . . ?
C51 O52 Co2 129.3(3) . . ?
C61 O61 Nd 171.2(4) . . ?
C61 O62 Co2 114.7(4) . . ?
O3 N O1 123.5(6) . . ?
O3 N O2 119.8(6) . . ?
O1 N O2 116.7(5) . . ?
O3 N Nd 177.5(6) . . ?
O1 N Nd 58.9(3) . . ?
O2 N Nd 57.8(3) . . ?
C81 N1 C89 118.0(4) . . ?
C81 N1 Co1 119.0(4) . . ?
C89 N1 Co1 122.9(3) . . ?
C91 N2 C99 119.3(5) . . ?
C91 N2 Co2 118.3(4) . . ?
C99 N2 Co2 121.5(4) . . ?
O11 C11 O12 123.0(4) . . ?
O11 C11 C12 119.1(5) . . ?
O12 C11 C12 117.9(4) . . ?
C14 C12 C15 124.0(21) . . ?
C13A C12 C14A 113.5(14) . . ?
C14 C12 C11 108.3(15) . . ?
C15 C12 C11 109.4(9) . . ?
C13A C12 C11 112.6(9) . . ?
C14A C12 C11 111.6(9) . . ?
C14 C12 C13 104.3(19) . . ?
C15 C12 C13 104.8(17) . . ?
C11 C12 C13 104.2(8) . . ?
C13A C12 C15A 106.8(14) . . ?
C14A C12 C15A 101.6(13) . . ?
C11 C12 C15A 110.0(10) . . ?
O21 C21 O22 123.3(5) . . ?
O21 C21 C22 118.9(5) . . ?
O22 C21 C22 117.7(5) . . ?
C24 C22 C25 110.5(6) . . ?
C24 C22 C23 110.1(7) . . ?
C25 C22 C23 109.3(7) . . ?
C24 C22 C21 110.8(5) . . ?
C25 C22 C21 110.5(6) . . ?
C23 C22 C21 105.5(5) . . ?
O31 C31 O32 123.0(4) . . ?
O31 C31 C32 116.5(9) . . ?
O32 C31 C32 120.2(9) . . ?
O31 C31 C32A 119.7(10) . . ?
O32 C31 C32A 116.4(10) . . ?
C33 C32 C34 106.7(22) . . ?
C33 C32 C35 110.1(17) . . ?
C34 C32 C35 110.9(24) . . ?
C33 C32 C31 112.3(15) . . ?
C34 C32 C31 104.5(18) . . ?
C35 C32 C31 112.0(15) . . ?
C35A C32A C33A 111.1(23) . . ?
C35A C32A C34A 112.1(19) . . ?
C33A C32A C34A 109.3(24) . . ?
C35A C32A C31 111.9(16) . . ?
C33A C32A C31 101.0(20) . . ?
C34A C32A C31 110.9(17) . . ?
O41 C41 O42 123.4(5) . . ?
O41 C41 C42 119.5(5) . . ?
O42 C41 C42 117.1(5) . . ?
C45 C42 C44 110.2(6) . . ?
C45 C42 C43 109.7(6) . . ?
C44 C42 C43 107.4(7) . . ?
C45 C42 C41 112.2(5) . . ?
C44 C42 C41 111.0(6) . . ?
C43 C42 C41 106.2(5) . . ?
O51 C51 O52 123.5(5) . . ?
O51 C51 C52 119.2(6) . . ?
O52 C51 C52 117.3(5) . . ?
C55A C52 C53A 109.3(21) . . ?
C55A C52 C54A 100.6(18) . . ?
C53A C52 C54A 110.7(19) . . ?
C55 C52 C54 119.2(21) . . ?
C55 C52 C53 108.5(21) . . ?
C54 C52 C53 109.8(19) . . ?
C55A C52 C51 113.6(11) . . ?
C53A C52 C51 110.8(14) . . ?
C55 C52 C51 103.8(13) . . ?
C54A C52 C51 111.4(11) . . ?
C54 C52 C51 108.9(11) . . ?
C53 C52 C51 105.8(12) . . ?
O61 C61 O62 121.7(5) . . ?
O61 C61 C62A 124.5(11) . . ?
O62 C61 C62A 113.0(10) . . ?
O61 C61 C62 116.6(9) . . ?
O62 C61 C62 120.5(9) . . ?
C63 C62 C65 106.7(25) . . ?
C63 C62 C64 113.4(18) . . ?
C65 C62 C64 108.1(15) . . ?
C63 C62 C61 110.0(19) . . ?
C65 C62 C61 111.0(16) . . ?
C64 C62 C61 107.7(14) . . ?
C63A C62A C65A 113.9(28) . . ?
C63A C62A C64A 104.5(25) . . ?
C65A C62A C64A 113.3(21) . . ?
C63A C62A C61 109.7(21) . . ?
C65A C62A C61 100.7(17) . . ?
C64A C62A C61 115.0(14) . . ?
N1 C81 C82 124.0(6) . . ?
C83 C82 C81 118.3(6) . . ?
C82 C83 C84 120.9(5) . . ?
C83 C84 C89 117.7(5) . . ?
C83 C84 C85 123.9(6) . . ?
C89 C84 C85 118.4(6) . . ?
C86 C85 C84 120.7(6) . . ?
C85 C86 C87 121.2(6) . . ?
C88 C87 C86 119.4(7) . . ?
C87 C88 C89 121.4(6) . . ?
N1 C89 C88 120.2(5) . . ?
N1 C89 C84 121.0(5) . . ?
C88 C89 C84 118.8(5) . . ?
N2 C91 C92 122.2(7) . . ?
C93 C92 C91 116.8(7) . . ?
C92 C93 C94 123.3(7) . . ?
C93 C94 C99 116.6(7) . . ?
C93 C94 C95 124.2(7) . . ?
C99 C94 C95 119.1(7) . . ?
C96 C95 C94 119.8(7) . . ?
C95 C96 C97 121.3(8) . . ?
C96 C97 C98 121.2(8) . . ?
C97 C98 C99 120.1(6) . . ?
C98 C99 N2 119.8(5) . . ?
C98 C99 C94 118.5(6) . . ?
N2 C99 C94 121.6(6) . . ?

_refine_diff_density_max    0.646
_refine_diff_density_min   -0.618
_refine_diff_density_rms    0.063
 
#END

data_ecv-compound2
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C58 H86 Co2 Er2 N4 O22' 
_chemical_formula_weight          1643.69 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 '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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.9792(2) 
_cell_length_b                    12.4595(2) 
_cell_length_c                    13.7959(2) 
_cell_angle_alpha                 85.5964(8) 
_cell_angle_beta                  84.5640(7) 
_cell_angle_gamma                 73.050(7) 
_cell_volume                      1794.72(5) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     5210 
_cell_measurement_theta_min       1.48
_cell_measurement_theta_max       25 
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'red-brown'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.521 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              828 
_exptl_absorpt_coefficient_mu     2.838 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.5947
_exptl_absorpt_correction_T_max   1.0000 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens SMART CCD' 
_diffrn_measurement_method        \w 
_diffrn_standards_number          none 
_diffrn_standards_interval_count  none
_diffrn_standards_interval_time   none
_diffrn_standards_decay_%         none
_diffrn_reflns_number             9240 
_diffrn_reflns_av_R_equivalents   0.0352 
_diffrn_reflns_av_sigmaI/netI     0.0714 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.48 
_diffrn_reflns_theta_max          25.04 
_reflns_number_total              6240 
_reflns_number_observed           5140 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART & SAINT'
_computing_data_reduction         'Siemens XPREP'
_computing_structure_solution     'Siemens SHELXTL'
_computing_structure_refinement   'Siemens SHELXTL'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6234 
_refine_ls_number_parameters      397 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0668 
_refine_ls_R_factor_obs           0.0498 
_refine_ls_wR_factor_all          0.1442 
_refine_ls_wR_factor_obs          0.1195 
_refine_ls_goodness_of_fit_all    1.047 
_refine_ls_goodness_of_fit_obs    1.053 
_refine_ls_restrained_S_all       1.146 
_refine_ls_restrained_S_obs       1.053 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_mean         0.000 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Er Er 1.00332(3) 0.14543(2) 1.35480(2) 0.03520(13) Uani 1 d . . 
Co Co 0.79592(9) 0.27455(8) 1.13595(7) 0.0429(2) Uani 1 d . . 
O42 O 1.1243(5) -0.1673(4) 1.5064(3) 0.0559(14) Uani 1 d . . 
O1 O 1.1041(6) 0.2211(5) 1.4702(4) 0.069(2) Uani 1 d . . 
O2 O 1.1984(6) 0.1979(5) 1.3285(4) 0.070(2) Uani 1 d . . 
O3 O 1.2722(7) 0.2785(7) 1.4329(6) 0.107(3) Uani 1 d . . 
O11 O 0.8375(5) 0.1047(5) 1.3012(4) 0.066(2) Uani 1 d . . 
O12 O 0.6909(6) 0.1847(5) 1.2007(4) 0.064(2) Uani 1 d . . 
O21 O 1.0757(5) 0.1163(4) 1.1952(3) 0.0545(13) Uani 1 d . . 
O22 O 0.9647(5) 0.2092(4) 1.0734(4) 0.0551(13) Uani 1 d . . 
O31 O 0.9083(6) 0.3221(4) 1.3047(4) 0.0572(14) Uani 1 d . . 
O32 O 0.7739(6) 0.4158(4) 1.1994(4) 0.062(2) Uani 1 d . . 
O41 O 1.1013(6) -0.0285(4) 1.3950(4) 0.0561(14) Uani 1 d . . 
N1 N 1.1938(7) 0.2334(6) 1.4115(6) 0.063(2) Uani 1 d . . 
N2 N 0.6877(6) 0.3339(5) 1.0172(4) 0.0441(14) Uani 1 d . . 
C51 C 0.5861(8) 0.3004(7) 1.0114(6) 0.055(2) Uani 1 d . . 
H51A H 0.5720(8) 0.2448(7) 1.0563(6) 0.066 Uiso 1 calc R . 
C52 C 0.4975(9) 0.3435(9) 0.9413(7) 0.077(3) Uani 1 d . . 
H52A H 0.4277(9) 0.3160(9) 0.9389(7) 0.093 Uiso 1 calc R . 
C53 C 0.5156(12) 0.4253(10) 0.8776(7) 0.090(4) Uani 1 d . . 
H53A H 0.4560(12) 0.4568(10) 0.8322(7) 0.108 Uiso 1 calc R . 
C54 C 0.6233(11) 0.4639(7) 0.8787(6) 0.070(3) Uani 1 d . . 
C55 C 0.6496(16) 0.5492(9) 0.8153(7) 0.105(5) Uani 1 d . . 
H55A H 0.5930(16) 0.5821(9) 0.7681(7) 0.126 Uiso 1 calc R . 
C56 C 0.7500(19) 0.5849(9) 0.8193(9) 0.113(6) Uani 1 d . . 
H56A H 0.7615(19) 0.6431(9) 0.7765(9) 0.136 Uiso 1 calc R . 
C57 C 0.8422(13) 0.5353(9) 0.8887(9) 0.096(4) Uani 1 d . . 
H57A H 0.9153(13) 0.5583(9) 0.8903(9) 0.115 Uiso 1 calc R . 
C58 C 0.8179(11) 0.4510(7) 0.9541(7) 0.072(3) Uani 1 d . . 
H58A H 0.8752(11) 0.4184(7) 1.0009(7) 0.086 Uiso 1 calc R . 
C59 C 0.7113(9) 0.4153(6) 0.9506(5) 0.054(2) Uani 1 d . . 
C11 C 0.7299(7) 0.1182(6) 1.2728(5) 0.046(2) Uani 1 d . . 
C12 C 0.6430(9) 0.0558(8) 1.3254(6) 0.063(2) Uani 1 d . . 
C13 C 0.5852(15) 0.1194(16) 1.4182(10) 0.161(7) Uani 1 d . . 
H13A H 0.5383(15) 0.1951(16) 1.4002(10) 0.193 Uiso 1 calc R . 
H13B H 0.6525(15) 0.1202(16) 1.4575(10) 0.193 Uiso 1 calc R . 
H13C H 0.5287(15) 0.0823(16) 1.4546(10) 0.193 Uiso 1 calc R . 
C14 C 0.7136(15) -0.0582(11) 1.3518(13) 0.167(8) Uani 1 d . . 
H14A H 0.6566(15) -0.0966(11) 1.3852(13) 0.201 Uiso 1 calc R . 
H14B H 0.7784(15) -0.0575(11) 1.3937(13) 0.201 Uiso 1 calc R . 
H14C H 0.7530(15) -0.0962(11) 1.2939(13) 0.201 Uiso 1 calc R . 
C15 C 0.5335(12) 0.0589(13) 1.2665(10) 0.119(5) Uani 1 d . . 
H15A H 0.4883(12) 0.1356(13) 1.2500(10) 0.143 Uiso 1 calc R . 
H15B H 0.4765(12) 0.0232(13) 1.3039(10) 0.143 Uiso 1 calc R . 
H15C H 0.5657(12) 0.0200(13) 1.2078(10) 0.143 Uiso 1 calc R . 
C21 C 1.0659(7) 0.1468(6) 1.1065(5) 0.044(2) Uani 1 d . . 
C22 C 1.1807(8) 0.1073(7) 1.0338(5) 0.053(2) Uani 1 d . . 
C23 C 1.1856(18) 0.0002(13) 1.0003(13) 0.200(11) Uani 1 d . . 
H23A H 1.1855(18) -0.0520(13) 1.0551(13) 0.240 Uiso 1 calc R . 
H23B H 1.2621(18) -0.0267(13) 0.9586(13) 0.240 Uiso 1 calc R . 
H23C H 1.1125(18) 0.0075(13) 0.9645(13) 0.240 Uiso 1 calc R . 
C24 C 1.1805(16) 0.1949(12) 0.9526(10) 0.153(7) Uani 1 d . . 
H24A H 1.1772(16) 0.2646(12) 0.9796(10) 0.184 Uiso 1 calc R . 
H24B H 1.1074(16) 0.2052(12) 0.9162(10) 0.184 Uiso 1 calc R . 
H24C H 1.2569(16) 0.1709(12) 0.9103(10) 0.184 Uiso 1 calc R . 
C25 C 1.3015(12) 0.1006(16) 1.0813(11) 0.151(7) Uani 1 d . . 
H25A H 1.2967(12) 0.1730(16) 1.1034(11) 0.181 Uiso 1 calc R . 
H25B H 1.3737(12) 0.0776(16) 1.0348(11) 0.181 Uiso 1 calc R . 
H25C H 1.3107(12) 0.0469(16) 1.1358(11) 0.181 Uiso 1 calc R . 
C31 C 0.8343(7) 0.4120(5) 1.2738(5) 0.042(2) Uani 1 d . . 
C32 C 0.8137(9) 0.5202(6) 1.3250(6) 0.056(2) Uani 1 d . . 
C33 C 0.6849(11) 0.5420(11) 1.3824(8) 0.106(4) Uani 1 d . . 
H33A H 0.6869(11) 0.4819(11) 1.4308(8) 0.128 Uiso 1 calc R . 
H33B H 0.6201(11) 0.5461(11) 1.3390(8) 0.128 Uiso 1 calc R . 
H33C H 0.6661(11) 0.6117(11) 1.4139(8) 0.128 Uiso 1 calc R . 
C34 C 0.8093(15) 0.6155(8) 1.2491(9) 0.118(5) Uani 1 d . . 
H34A H 0.8906(15) 0.6023(8) 1.2123(9) 0.142 Uiso 1 calc R . 
H34B H 0.7902(15) 0.6850(8) 1.2808(9) 0.142 Uiso 1 calc R . 
H34C H 0.7442(15) 0.6195(8) 1.2059(9) 0.142 Uiso 1 calc R . 
C35 C 0.9186(11) 0.5082(9) 1.3926(8) 0.100(4) Uani 1 d . . 
H35A H 0.9193(11) 0.4474(9) 1.4399(8) 0.120 Uiso 1 calc R . 
H35B H 0.9033(11) 0.5767(9) 1.4254(8) 0.120 Uiso 1 calc R . 
H35C H 0.9996(11) 0.4930(9) 1.3553(8) 0.120 Uiso 1 calc R . 
C41 C 1.1400(7) -0.1303(6) 1.4207(5) 0.041(2) Uani 1 d . . 
C42 C 1.2136(9) -0.2119(7) 1.3431(6) 0.062(2) Uani 1 d . . 
C43 C 1.2585(18) -0.3278(9) 1.3852(9) 0.162(8) Uani 1 d . . 
H43A H 1.1864(18) -0.3521(9) 1.4122(9) 0.194 Uiso 1 calc R . 
H43B H 1.3137(18) -0.3301(9) 1.4358(9) 0.194 Uiso 1 calc R . 
H43D H 1.3045(18) -0.3767(9) 1.3352(9) 0.194 Uiso 1 calc R . 
C44 C 1.1230(16) -0.2062(12) 1.2659(9) 0.140(6) Uani 1 d . . 
H44A H 1.0944(16) -0.1305(12) 1.2390(9) 0.168 Uiso 1 calc R . 
H44D H 1.0509(16) -0.2293(12) 1.2945(9) 0.168 Uiso 1 calc R . 
H44B H 1.1661(16) -0.2552(12) 1.2151(9) 0.168 Uiso 1 calc R . 
C45 C 1.3248(13) -0.1734(12) 1.3011(10) 0.132(6) Uani 1 d . . 
H45D H 1.2950(13) -0.0980(12) 1.2738(10) 0.159 Uiso 1 calc R . 
H45A H 1.3709(13) -0.2220(12) 1.2509(10) 0.159 Uiso 1 calc R . 
H45B H 1.3802(13) -0.1754(12) 1.3514(10) 0.159 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Er 0.0367(2) 0.0363(2) 0.0284(2) 0.00495(11) -0.00856(12) -0.00363(13) 
Co 0.0452(6) 0.0423(5) 0.0377(5) 0.0017(4) -0.0169(4) -0.0036(4) 
O42 0.061(3) 0.059(3) 0.036(3) 0.005(2) 0.006(2) -0.005(3) 
O1 0.073(4) 0.090(4) 0.048(3) -0.009(3) -0.021(3) -0.025(4) 
O2 0.067(4) 0.094(4) 0.060(4) -0.010(3) 0.002(3) -0.042(4) 
O3 0.081(5) 0.131(7) 0.133(7) -0.044(5) -0.018(5) -0.058(5) 
O11 0.052(4) 0.089(4) 0.065(4) -0.007(3) -0.007(3) -0.034(3) 
O12 0.064(4) 0.070(4) 0.055(3) 0.020(3) -0.012(3) -0.017(3) 
O21 0.049(3) 0.074(4) 0.031(3) 0.004(2) -0.004(2) -0.006(3) 
O22 0.048(3) 0.063(3) 0.043(3) 0.005(2) -0.014(2) 0.002(3) 
O31 0.077(4) 0.034(3) 0.051(3) 0.008(2) -0.024(3) 0.002(3) 
O32 0.072(4) 0.050(3) 0.060(3) -0.010(2) -0.037(3) 0.002(3) 
O41 0.074(4) 0.033(3) 0.049(3) 0.005(2) -0.005(3) 0.003(2) 
N1 0.057(5) 0.065(4) 0.069(5) -0.011(4) -0.020(4) -0.014(4) 
N2 0.047(4) 0.041(3) 0.038(3) -0.004(2) -0.014(3) 0.000(3) 
C51 0.047(5) 0.065(5) 0.054(5) -0.012(4) -0.015(4) -0.011(4) 
C52 0.057(6) 0.098(7) 0.074(7) -0.027(6) -0.026(5) -0.006(5) 
C53 0.092(8) 0.095(8) 0.052(6) -0.027(5) -0.041(6) 0.039(7) 
C54 0.099(8) 0.053(5) 0.035(4) -0.008(4) -0.022(5) 0.021(5) 
C55 0.181(15) 0.057(6) 0.045(6) 0.008(5) -0.012(7) 0.016(8) 
C56 0.204(18) 0.053(6) 0.064(7) 0.013(5) 0.016(9) -0.021(9) 
C57 0.125(11) 0.066(6) 0.098(9) -0.016(6) 0.027(8) -0.037(7) 
C58 0.096(8) 0.057(5) 0.061(6) 0.003(4) -0.005(5) -0.021(5) 
C59 0.078(6) 0.036(4) 0.038(4) -0.004(3) -0.013(4) 0.002(4) 
C11 0.043(4) 0.053(4) 0.043(4) -0.007(3) -0.006(3) -0.015(4) 
C12 0.060(5) 0.077(6) 0.065(5) 0.012(4) -0.013(4) -0.039(5) 
C13 0.122(12) 0.290(22) 0.106(11) -0.039(12) 0.049(9) -0.123(14) 
C14 0.114(12) 0.111(11) 0.257(20) 0.102(12) 0.001(13) -0.033(9) 
C15 0.080(8) 0.172(13) 0.136(11) 0.009(9) -0.026(8) -0.082(9) 
C21 0.051(4) 0.045(4) 0.035(4) 0.001(3) -0.008(3) -0.013(3) 
C22 0.051(5) 0.062(5) 0.037(4) 0.004(3) 0.003(3) -0.008(4) 
C23 0.205(19) 0.160(14) 0.256(21) -0.162(15) 0.166(17) -0.104(14) 
C24 0.161(15) 0.127(11) 0.115(11) 0.037(9) 0.066(11) 0.010(11) 
C25 0.058(7) 0.269(21) 0.123(11) -0.046(12) 0.024(7) -0.045(10) 
C31 0.048(4) 0.039(4) 0.038(4) 0.002(3) -0.011(3) -0.009(3) 
C32 0.072(6) 0.041(4) 0.054(5) -0.007(3) -0.029(4) -0.007(4) 
C33 0.085(8) 0.122(10) 0.096(8) -0.049(7) -0.015(7) 0.008(7) 
C34 0.187(15) 0.040(5) 0.129(10) 0.010(6) -0.045(10) -0.030(7) 
C35 0.099(8) 0.089(7) 0.115(9) -0.047(6) -0.055(7) -0.007(6) 
C41 0.040(4) 0.041(4) 0.038(4) 0.000(3) -0.005(3) -0.005(3) 
C42 0.085(7) 0.048(4) 0.039(4) -0.004(3) 0.016(4) -0.003(4) 
C43 0.270(22) 0.059(7) 0.094(9) -0.007(6) 0.037(11) 0.036(10) 
C44 0.188(17) 0.147(13) 0.082(9) -0.055(9) -0.036(10) -0.025(12) 
C45 0.107(11) 0.144(12) 0.121(11) -0.036(9) 0.066(9) -0.014(9) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
Er O41 2.174(5) . ? 
Er O11 2.229(6) . ? 
Er O31 2.231(5) . ? 
Er O42 2.248(5) 2_758 ? 
Er O21 2.287(5) . ? 
Er O2 2.404(6) . ? 
Er O1 2.412(5) . ? 
Er N1 2.822(8) . ? 
Co O22 1.940(5) . ? 
Co O12 1.946(6) . ? 
Co O32 1.967(5) . ? 
Co N2 2.077(6) . ? 
O42 C41 1.250(8) . ? 
O42 Er 2.248(5) 2_758 ? 
O1 N1 1.252(9) . ? 
O2 N1 1.250(9) . ? 
O3 N1 1.226(9) . ? 
O11 C11 1.240(9) . ? 
O12 C11 1.267(9) . ? 
O21 C21 1.258(8) . ? 
O22 C21 1.259(8) . ? 
O31 C31 1.248(8) . ? 
O32 C31 1.264(8) . ? 
O41 C41 1.250(8) . ? 
N2 C51 1.311(10) . ? 
N2 C59 1.380(10) . ? 
C51 C52 1.402(12) . ? 
C52 C53 1.341(15) . ? 
C53 C54 1.40(2) . ? 
C54 C55 1.40(2) . ? 
C54 C59 1.427(12) . ? 
C55 C56 1.31(2) . ? 
C56 C57 1.43(2) . ? 
C57 C58 1.401(13) . ? 
C58 C59 1.374(13) . ? 
C11 C12 1.503(11) . ? 
C12 C14 1.443(15) . ? 
C12 C15 1.504(14) . ? 
C12 C13 1.54(2) . ? 
C21 C22 1.521(10) . ? 
C22 C23 1.430(14) . ? 
C22 C24 1.503(13) . ? 
C22 C25 1.51(2) . ? 
C31 C32 1.519(10) . ? 
C32 C34 1.515(13) . ? 
C32 C33 1.516(14) . ? 
C32 C35 1.516(12) . ? 
C41 C42 1.535(10) . ? 
C42 C43 1.476(13) . ? 
C42 C45 1.49(2) . ? 
C42 C44 1.51(2) . ? 
 
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 
O41 Er O11 94.1(2) . . ? 
O41 Er O31 176.6(2) . . ? 
O11 Er O31 85.7(2) . . ? 
O41 Er O42 92.9(2) . 2_758 ? 
O11 Er O42 81.5(2) . 2_758 ? 
O31 Er O42 90.4(2) . 2_758 ? 
O41 Er O21 90.3(2) . . ? 
O11 Er O21 80.2(2) . . ? 
O31 Er O21 86.3(2) . . ? 
O42 Er O21 161.6(2) 2_758 . ? 
O41 Er O2 93.3(2) . . ? 
O11 Er O2 152.1(2) . . ? 
O31 Er O2 85.4(2) . . ? 
O42 Er O2 124.9(2) 2_758 . ? 
O21 Er O2 72.9(2) . . ? 
O41 Er O1 94.1(2) . . ? 
O11 Er O1 153.2(2) . . ? 
O31 Er O1 87.5(2) . . ? 
O42 Er O1 72.6(2) 2_758 . ? 
O21 Er O1 125.2(2) . . ? 
O2 Er O1 52.3(2) . . ? 
O41 Er N1 95.3(2) . . ? 
O11 Er N1 170.6(2) . . ? 
O31 Er N1 84.9(2) . . ? 
O42 Er N1 98.7(2) 2_758 . ? 
O21 Er N1 99.0(2) . . ? 
O2 Er N1 26.2(2) . . ? 
O1 Er N1 26.2(2) . . ? 
O22 Co O12 123.0(2) . . ? 
O22 Co O32 115.2(3) . . ? 
O12 Co O32 112.9(3) . . ? 
O22 Co N2 102.1(2) . . ? 
O12 Co N2 97.3(2) . . ? 
O32 Co N2 100.4(2) . . ? 
C41 O42 Er 145.7(5) . 2_758 ? 
N1 O1 Er 95.5(4) . . ? 
N1 O2 Er 95.9(5) . . ? 
C11 O11 Er 159.8(6) . . ? 
C11 O12 Co 120.3(5) . . ? 
C21 O21 Er 149.1(5) . . ? 
C21 O22 Co 131.7(5) . . ? 
C31 O31 Er 166.7(5) . . ? 
C31 O32 Co 117.9(4) . . ? 
C41 O41 Er 170.8(5) . . ? 
O3 N1 O2 121.3(9) . . ? 
O3 N1 O1 122.6(8) . . ? 
O2 N1 O1 116.1(7) . . ? 
O3 N1 Er 175.5(7) . . ? 
O2 N1 Er 57.9(4) . . ? 
O1 N1 Er 58.3(4) . . ? 
C51 N2 C59 119.2(7) . . ? 
C51 N2 Co 118.1(5) . . ? 
C59 N2 Co 122.4(5) . . ? 
N2 C51 C52 123.7(9) . . ? 
C53 C52 C51 118.5(10) . . ? 
C52 C53 C54 120.8(9) . . ? 
C53 C54 C55 124.7(11) . . ? 
C53 C54 C59 118.1(9) . . ? 
C55 C54 C59 117.2(12) . . ? 
C56 C55 C54 123.2(13) . . ? 
C55 C56 C57 120.9(11) . . ? 
C58 C57 C56 117.4(12) . . ? 
C59 C58 C57 121.4(11) . . ? 
C58 C59 N2 120.5(7) . . ? 
C58 C59 C54 119.8(9) . . ? 
N2 C59 C54 119.7(9) . . ? 
O11 C11 O12 121.4(7) . . ? 
O11 C11 C12 119.6(7) . . ? 
O12 C11 C12 119.0(7) . . ? 
C14 C12 C11 110.7(9) . . ? 
C14 C12 C15 111.3(11) . . ? 
C11 C12 C15 111.6(8) . . ? 
C14 C12 C13 109.9(12) . . ? 
C11 C12 C13 106.3(8) . . ? 
C15 C12 C13 106.9(10) . . ? 
O21 C21 O22 123.5(7) . . ? 
O21 C21 C22 119.5(6) . . ? 
O22 C21 C22 117.1(6) . . ? 
C23 C22 C24 113.3(12) . . ? 
C23 C22 C25 110.5(12) . . ? 
C24 C22 C25 102.3(11) . . ? 
C23 C22 C21 110.2(8) . . ? 
C24 C22 C21 110.7(8) . . ? 
C25 C22 C21 109.5(7) . . ? 
O31 C31 O32 121.2(6) . . ? 
O31 C31 C32 120.8(6) . . ? 
O32 C31 C32 118.0(6) . . ? 
C34 C32 C33 108.9(9) . . ? 
C34 C32 C35 111.2(9) . . ? 
C33 C32 C35 110.6(8) . . ? 
C34 C32 C31 109.0(7) . . ? 
C33 C32 C31 106.6(8) . . ? 
C35 C32 C31 110.5(7) . . ? 
O41 C41 O42 123.0(6) . . ? 
O41 C41 C42 117.6(6) . . ? 
O42 C41 C42 119.3(6) . . ? 
C43 C42 C45 109.9(11) . . ? 
C43 C42 C44 110.1(11) . . ? 
C45 C42 C44 110.5(10) . . ? 
C43 C42 C41 111.4(7) . . ? 
C45 C42 C41 108.0(8) . . ? 
C44 C42 C41 106.9(8) . . ? 
 
_refine_diff_density_max    1.860 
_refine_diff_density_min   -2.124 
_refine_diff_density_rms    0.162 
#END