# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_author_name                'Jian-Fang Ma'

#=============================================================================

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 796882'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34 Co N4 O17 Y2, 2(H2 O)'
_chemical_formula_sum            'C50 H40 Co N4 O19 Y2'
_chemical_formula_weight         1237.61

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2770(7)
_cell_length_b                   13.6710(8)
_cell_length_c                   25.3300(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.470(1)
_cell_angle_gamma                90
_cell_volume                     4934.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2500
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29946
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.35
_reflns_number_total             11576
_reflns_number_gt                6810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^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         11576
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.83048(5) 0.65183(5) -0.01574(3) 0.03403(18) Uani 1 1 d . . .
Y1 Y 1.36332(3) 0.64183(3) 0.322056(16) 0.02188(11) Uani 1 1 d . . .
Y2 Y 1.34938(3) 0.87722(3) 0.207840(16) 0.02256(11) Uani 1 1 d . . .
C1 C 1.1161(3) 0.6474(3) 0.20200(18) 0.0281(10) Uani 1 1 d . . .
C2 C 1.0884(4) 0.5572(4) 0.2195(2) 0.0381(13) Uani 1 1 d . . .
H2 H 1.1156 0.5321 0.2509 0.046 Uiso 1 1 calc R . .
C3 C 1.0208(4) 0.5033(4) 0.1911(2) 0.0471(15) Uani 1 1 d . . .
H3 H 1.0034 0.4420 0.2031 0.057 Uiso 1 1 calc R . .
C4 C 0.9792(4) 0.5413(4) 0.1447(2) 0.0438(14) Uani 1 1 d . . .
H4 H 0.9345 0.5047 0.1252 0.053 Uiso 1 1 calc R . .
C5 C 1.0033(3) 0.6327(4) 0.12731(18) 0.0312(11) Uani 1 1 d . . .
C6 C 1.0724(3) 0.6854(4) 0.15571(18) 0.0299(11) Uani 1 1 d . . .
H6 H 1.0898 0.7467 0.1437 0.036 Uiso 1 1 calc R . .
C7 C 1.1934(3) 0.7032(4) 0.23079(18) 0.0293(11) Uani 1 1 d . . .
C8 C 0.9540(4) 0.6795(5) 0.0786(2) 0.0423(14) Uani 1 1 d . . .
C9 C 1.4337(3) 0.9395(3) 0.35958(17) 0.0227(10) Uani 1 1 d . . .
C10 C 1.4189(4) 0.9734(4) 0.41008(19) 0.0367(13) Uani 1 1 d . . .
H10 H 1.3849 0.9358 0.4328 0.044 Uiso 1 1 calc R . .
C11 C 1.4549(4) 1.0634(4) 0.4268(2) 0.0460(15) Uani 1 1 d . . .
H11 H 1.4463 1.0851 0.4610 0.055 Uiso 1 1 calc R . .
C12 C 1.5029(4) 1.1201(4) 0.39292(19) 0.0351(12) Uani 1 1 d . . .
H12 H 1.5248 1.1813 0.4039 0.042 Uiso 1 1 calc R . .
C13 C 1.5190(3) 1.0873(3) 0.34275(17) 0.0234(10) Uani 1 1 d . . .
C14 C 1.4845(3) 0.9971(3) 0.32618(18) 0.0254(10) Uani 1 1 d . . .
H14 H 1.4953 0.9748 0.2924 0.030 Uiso 1 1 calc R . .
C15 C 1.5716(3) 1.1498(3) 0.30560(18) 0.0255(10) Uani 1 1 d . . .
C16 C 1.3953(3) 0.8434(3) 0.34227(18) 0.0250(10) Uani 1 1 d . . .
C17 C 1.2410(4) 0.5265(4) 0.55632(18) 0.0313(11) Uani 1 1 d . . .
C18 C 1.1542(4) 0.4792(4) 0.55017(19) 0.0365(12) Uani 1 1 d . . .
H18 H 1.1224 0.4615 0.5797 0.044 Uiso 1 1 calc R . .
C19 C 1.1159(4) 0.4587(4) 0.4997(2) 0.0430(14) Uani 1 1 d . . .
H19 H 1.0606 0.4229 0.4953 0.052 Uiso 1 1 calc R . .
C20 C 1.1603(3) 0.4920(4) 0.45579(19) 0.0358(12) Uani 1 1 d . . .
H20 H 1.1322 0.4823 0.4221 0.043 Uiso 1 1 calc R . .
C21 C 1.2458(3) 0.5393(3) 0.46168(18) 0.0292(11) Uani 1 1 d . . .
C22 C 1.2875(4) 0.5547(3) 0.51213(18) 0.0323(12) Uani 1 1 d . . .
H22 H 1.3464 0.5838 0.5162 0.039 Uiso 1 1 calc R . .
C23 C 1.2806(4) 0.5527(4) 0.61078(19) 0.0359(12) Uani 1 1 d . . .
C24 C 1.2925(4) 0.5762(3) 0.41432(17) 0.0284(11) Uani 1 1 d . . .
C25 C 1.2828(3) 1.1580(3) 0.26906(17) 0.0253(10) Uani 1 1 d . . .
C26 C 1.1943(4) 1.1791(4) 0.2854(2) 0.0358(12) Uani 1 1 d . . .
H26 H 1.1489 1.1302 0.2848 0.043 Uiso 1 1 calc R . .
C27 C 1.1725(4) 1.2706(4) 0.3024(2) 0.0472(15) Uani 1 1 d . . .
H27 H 1.1119 1.2841 0.3119 0.057 Uiso 1 1 calc R . .
C28 C 1.2401(4) 1.3436(4) 0.3058(2) 0.0385(13) Uani 1 1 d . . .
H28 H 1.2254 1.4055 0.3181 0.046 Uiso 1 1 calc R . .
C29 C 1.3298(3) 1.3235(3) 0.29074(18) 0.0262(10) Uani 1 1 d . . .
C30 C 1.3498(3) 1.2319(3) 0.27091(17) 0.0268(10) Uani 1 1 d . . .
H30 H 1.4088 1.2197 0.2587 0.032 Uiso 1 1 calc R . .
C31 C 1.3052(3) 1.0586(3) 0.25035(17) 0.0268(11) Uani 1 1 d . . .
C32 C 1.4060(3) 1.4003(3) 0.29826(17) 0.0270(11) Uani 1 1 d . . .
C33 C 0.7103(4) 0.7809(4) 0.0487(2) 0.0434(14) Uani 1 1 d . . .
H33 H 0.7627 0.7822 0.0723 0.052 Uiso 1 1 calc R . .
C34 C 0.6324(4) 0.8318(4) 0.0607(3) 0.0530(16) Uani 1 1 d . . .
H34 H 0.6316 0.8661 0.0924 0.064 Uiso 1 1 calc R . .
C35 C 0.5558(5) 0.8323(5) 0.0259(3) 0.0650(19) Uani 1 1 d . . .
H35 H 0.5030 0.8686 0.0331 0.078 Uiso 1 1 calc R . .
C36 C 0.5572(4) 0.7786(5) -0.0199(3) 0.0543(17) Uani 1 1 d . . .
H36 H 0.5048 0.7769 -0.0436 0.065 Uiso 1 1 calc R . .
C37 C 0.6376(4) 0.7269(4) -0.0305(2) 0.0408(14) Uani 1 1 d . . .
C38 C 0.6448(4) 0.6636(5) -0.0784(2) 0.0475(15) Uani 1 1 d . . .
H38A H 0.6192 0.5994 -0.0716 0.057 Uiso 1 1 calc R . .
H38B H 0.6081 0.6922 -0.1080 0.057 Uiso 1 1 calc R . .
C39 C 0.7929(4) 0.4392(5) 0.0113(3) 0.0603(18) Uani 1 1 d . . .
H39 H 0.8121 0.4571 0.0456 0.072 Uiso 1 1 calc R . .
C40 C 0.7651(5) 0.3450(5) 0.0013(4) 0.083(3) Uani 1 1 d . . .
H40 H 0.7633 0.2999 0.0288 0.100 Uiso 1 1 calc R . .
C41 C 0.7401(5) 0.3177(6) -0.0498(4) 0.089(3) Uani 1 1 d . . .
H41 H 0.7227 0.2534 -0.0574 0.107 Uiso 1 1 calc R . .
C42 C 0.7407(4) 0.3842(6) -0.0886(3) 0.071(2) Uani 1 1 d . . .
H42 H 0.7253 0.3661 -0.1234 0.085 Uiso 1 1 calc R . .
C43 C 0.7642(4) 0.4789(5) -0.0767(3) 0.0529(17) Uani 1 1 d . . .
C44 C 0.7622(4) 0.5592(5) -0.1167(2) 0.062(2) Uani 1 1 d . . .
H44A H 0.8222 0.5623 -0.1327 0.074 Uiso 1 1 calc R . .
H44B H 0.7141 0.5456 -0.1445 0.074 Uiso 1 1 calc R . .
C45 C 1.0082(4) 0.7352(5) -0.0571(2) 0.0564(17) Uani 1 1 d . . .
H45 H 1.0364 0.7132 -0.0253 0.068 Uiso 1 1 calc R . .
C46 C 1.0615(5) 0.7827(6) -0.0916(3) 0.070(2) Uani 1 1 d . . .
H46 H 1.1246 0.7943 -0.0825 0.084 Uiso 1 1 calc R . .
C47 C 1.0241(5) 0.8130(6) -0.1384(3) 0.075(2) Uani 1 1 d . . .
H47 H 1.0609 0.8436 -0.1625 0.090 Uiso 1 1 calc R . .
C48 C 0.9294(5) 0.7977(5) -0.1500(3) 0.068(2) Uani 1 1 d . . .
H48 H 0.9015 0.8192 -0.1820 0.081 Uiso 1 1 calc R . .
C49 C 0.8776(4) 0.7515(5) -0.1146(2) 0.0517(16) Uani 1 1 d . . .
C50 C 0.7740(4) 0.7374(5) -0.1227(2) 0.0620(19) Uani 1 1 d . . .
H50A H 0.7420 0.7960 -0.1119 0.074 Uiso 1 1 calc R . .
H50B H 0.7575 0.7266 -0.1600 0.074 Uiso 1 1 calc R . .
N1 N 0.7141(3) 0.7286(3) 0.00360(17) 0.0378(11) Uani 1 1 d . . .
N2 N 0.7930(3) 0.5067(3) -0.02747(18) 0.0427(11) Uani 1 1 d . . .
N3 N 0.9156(3) 0.7186(3) -0.06740(17) 0.0417(11) Uani 1 1 d . . .
N4 N 0.7429(3) 0.6537(4) -0.09205(17) 0.0454(12) Uani 1 1 d . . .
O1 O 1.2311(2) 0.6651(3) 0.27171(13) 0.0439(10) Uani 1 1 d . . .
O2 O 1.2172(2) 0.7842(3) 0.21300(14) 0.0399(9) Uani 1 1 d . . .
O3 O 0.9045(3) 0.6198(3) 0.04916(14) 0.0507(10) Uani 1 1 d . . .
O4 O 0.9623(3) 0.7667(3) 0.06988(17) 0.0662(13) Uani 1 1 d . . .
O5 O 1.3933(2) 0.8173(2) 0.29357(11) 0.0278(7) Uani 1 1 d . . .
O6 O 1.3682(3) 0.7845(2) 0.37589(12) 0.0427(10) Uani 1 1 d . . .
O7 O 1.5769(3) 1.1217(3) 0.25929(13) 0.0433(9) Uani 1 1 d . . .
O8 O 1.6073(2) 1.2274(2) 0.32410(13) 0.0384(9) Uani 1 1 d . . .
O9 O 1.3797(2) 0.5891(3) 0.41602(12) 0.0352(8) Uani 1 1 d . . .
O10 O 1.2416(2) 0.5935(3) 0.37311(13) 0.0384(9) Uani 1 1 d . . .
O11 O 1.3631(3) 0.5852(3) 0.61649(14) 0.0566(12) Uani 1 1 d . . .
O12 O 1.2311(2) 0.5453(3) 0.64914(13) 0.0416(9) Uani 1 1 d . . .
O13 O 1.3737(2) 1.0480(2) 0.22011(13) 0.0334(8) Uani 1 1 d . . .
O14 O 1.2619(2) 0.9847(2) 0.26409(12) 0.0327(8) Uani 1 1 d . . .
O15 O 1.4880(2) 1.3791(2) 0.28798(13) 0.0337(8) Uani 1 1 d . . .
O16 O 1.3817(3) 1.4804(2) 0.31658(14) 0.0423(9) Uani 1 1 d . . .
OW1 O 1.5274(2) 0.6417(3) 0.34728(13) 0.0372(8) Uani 1 1 d . . .
OW2 O 0.8216(7) 0.3776(8) 0.1533(4) 0.234(5) Uani 1 1 d . . .
OW3 O 0.9884(4) 0.4297(4) 0.3494(3) 0.130(2) Uani 1 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
Co1 0.0292(4) 0.0421(4) 0.0297(4) -0.0017(3) -0.0074(3) -0.0039(3)
Y1 0.0287(2) 0.0176(2) 0.0192(2) -0.00177(17) 0.00023(17) -0.00137(19)
Y2 0.0323(3) 0.0164(2) 0.0188(2) -0.00053(17) -0.00024(18) 0.00191(19)
C1 0.029(3) 0.026(3) 0.029(3) 0.000(2) -0.004(2) 0.000(2)
C2 0.039(3) 0.037(3) 0.038(3) 0.008(2) -0.008(2) -0.001(2)
C3 0.055(4) 0.028(3) 0.057(4) 0.007(3) -0.014(3) -0.013(3)
C4 0.046(3) 0.037(3) 0.046(3) -0.004(3) -0.015(3) -0.006(3)
C5 0.029(3) 0.035(3) 0.029(3) 0.000(2) -0.007(2) 0.004(2)
C6 0.027(3) 0.033(3) 0.030(3) 0.001(2) 0.000(2) 0.000(2)
C7 0.025(3) 0.037(3) 0.025(3) -0.002(2) -0.001(2) 0.002(2)
C8 0.037(3) 0.055(4) 0.034(3) -0.002(3) -0.007(2) 0.003(3)
C9 0.028(2) 0.019(2) 0.021(2) 0.0009(18) 0.0009(19) -0.0009(19)
C10 0.054(3) 0.030(3) 0.027(3) -0.008(2) 0.013(2) -0.009(3)
C11 0.073(4) 0.037(3) 0.031(3) -0.016(2) 0.026(3) -0.017(3)
C12 0.048(3) 0.024(3) 0.035(3) -0.010(2) 0.010(2) -0.010(2)
C13 0.028(3) 0.019(2) 0.023(2) -0.0009(18) 0.0011(19) -0.0015(19)
C14 0.033(3) 0.021(2) 0.021(2) 0.0005(18) 0.000(2) -0.001(2)
C15 0.029(3) 0.020(2) 0.027(2) 0.0059(19) -0.003(2) 0.001(2)
C16 0.028(2) 0.019(2) 0.028(2) -0.0012(19) 0.004(2) 0.003(2)
C17 0.040(3) 0.030(3) 0.023(3) -0.002(2) 0.002(2) -0.009(2)
C18 0.043(3) 0.043(3) 0.024(3) 0.001(2) 0.007(2) -0.012(3)
C19 0.035(3) 0.055(4) 0.039(3) -0.004(3) 0.003(2) -0.015(3)
C20 0.037(3) 0.045(3) 0.024(3) -0.004(2) -0.001(2) 0.001(3)
C21 0.035(3) 0.027(3) 0.027(3) 0.000(2) 0.007(2) -0.003(2)
C22 0.038(3) 0.032(3) 0.026(3) 0.000(2) -0.003(2) -0.013(2)
C23 0.048(3) 0.034(3) 0.025(3) 0.003(2) -0.002(2) -0.012(3)
C24 0.046(3) 0.019(2) 0.020(2) -0.0064(18) 0.002(2) 0.002(2)
C25 0.032(3) 0.017(2) 0.026(2) -0.0017(18) 0.002(2) -0.001(2)
C26 0.034(3) 0.026(3) 0.048(3) -0.007(2) 0.007(2) -0.007(2)
C27 0.035(3) 0.037(3) 0.072(4) -0.014(3) 0.023(3) -0.002(3)
C28 0.040(3) 0.023(3) 0.054(3) -0.009(2) 0.011(3) 0.004(2)
C29 0.034(3) 0.016(2) 0.029(3) -0.0024(19) 0.004(2) 0.000(2)
C30 0.032(3) 0.023(3) 0.026(2) -0.0012(19) 0.005(2) 0.004(2)
C31 0.035(3) 0.026(3) 0.019(2) -0.0024(19) -0.005(2) 0.002(2)
C32 0.036(3) 0.022(3) 0.022(2) 0.0030(19) 0.000(2) -0.002(2)
C33 0.043(3) 0.044(3) 0.043(3) 0.002(3) -0.002(3) 0.002(3)
C34 0.059(4) 0.045(4) 0.056(4) 0.001(3) 0.010(3) 0.009(3)
C35 0.054(4) 0.060(5) 0.082(5) 0.013(4) 0.016(4) 0.018(4)
C36 0.039(3) 0.064(4) 0.059(4) 0.021(3) -0.007(3) 0.006(3)
C37 0.030(3) 0.049(4) 0.042(3) 0.019(3) -0.005(2) 0.000(3)
C38 0.032(3) 0.067(4) 0.043(3) 0.007(3) -0.010(3) -0.008(3)
C39 0.058(4) 0.041(4) 0.079(5) 0.004(3) -0.015(4) 0.006(3)
C40 0.066(5) 0.045(5) 0.136(8) 0.021(5) -0.011(5) 0.007(4)
C41 0.061(5) 0.052(5) 0.151(9) -0.033(6) -0.016(6) 0.009(4)
C42 0.042(4) 0.073(5) 0.097(6) -0.046(5) -0.005(4) 0.002(4)
C43 0.033(3) 0.068(4) 0.056(4) -0.025(3) -0.004(3) 0.000(3)
C44 0.044(4) 0.106(6) 0.036(4) -0.028(4) 0.000(3) -0.013(4)
C45 0.039(3) 0.074(5) 0.056(4) 0.004(3) -0.004(3) -0.010(3)
C46 0.046(4) 0.090(6) 0.074(5) 0.010(4) 0.009(4) -0.030(4)
C47 0.065(5) 0.087(6) 0.076(5) 0.015(4) 0.028(4) -0.025(4)
C48 0.070(5) 0.086(6) 0.048(4) 0.021(4) 0.007(4) -0.015(4)
C49 0.044(4) 0.067(4) 0.044(3) 0.006(3) 0.002(3) -0.008(3)
C50 0.047(4) 0.096(6) 0.041(4) 0.018(3) -0.013(3) -0.010(4)
N1 0.028(2) 0.045(3) 0.039(3) 0.007(2) -0.006(2) -0.002(2)
N2 0.033(2) 0.044(3) 0.050(3) -0.011(2) -0.002(2) 0.001(2)
N3 0.034(3) 0.049(3) 0.041(3) 0.001(2) -0.004(2) -0.010(2)
N4 0.038(3) 0.066(3) 0.031(2) -0.001(2) -0.007(2) -0.008(2)
O1 0.041(2) 0.054(2) 0.035(2) 0.0128(18) -0.0136(17) -0.0121(19)
O2 0.037(2) 0.030(2) 0.050(2) 0.0049(17) -0.0121(17) -0.0077(17)
O3 0.052(2) 0.059(3) 0.039(2) -0.0015(19) -0.0230(18) -0.006(2)
O4 0.085(3) 0.046(3) 0.063(3) 0.015(2) -0.035(2) -0.003(2)
O5 0.042(2) 0.0198(17) 0.0211(16) -0.0016(13) -0.0017(14) -0.0034(15)
O6 0.083(3) 0.0200(18) 0.0260(18) -0.0015(14) 0.0157(18) -0.0182(19)
O7 0.061(3) 0.042(2) 0.0286(19) 0.0041(16) 0.0132(17) -0.0119(19)
O8 0.052(2) 0.027(2) 0.035(2) 0.0103(15) -0.0027(17) -0.0103(17)
O9 0.035(2) 0.041(2) 0.0286(19) 0.0054(15) -0.0016(15) -0.0115(17)
O10 0.035(2) 0.055(2) 0.0254(18) 0.0070(16) 0.0033(15) 0.0031(18)
O11 0.063(3) 0.083(3) 0.025(2) -0.0096(19) 0.0045(18) -0.041(2)
O12 0.048(2) 0.056(3) 0.0210(18) -0.0076(16) 0.0031(17) -0.0102(19)
O13 0.040(2) 0.0197(18) 0.042(2) -0.0038(14) 0.0150(17) -0.0014(15)
O14 0.047(2) 0.0203(18) 0.0318(19) -0.0002(14) 0.0117(16) -0.0049(16)
O15 0.033(2) 0.0263(19) 0.042(2) 0.0024(15) 0.0036(16) -0.0057(16)
O16 0.058(2) 0.0178(18) 0.053(2) -0.0070(16) 0.0160(19) -0.0050(17)
OW1 0.0309(19) 0.046(2) 0.0345(19) -0.0091(16) 0.0021(15) -0.0047(17)
OW2 0.209(10) 0.272(13) 0.228(11) -0.045(9) 0.065(9) -0.059(9)
OW3 0.111(5) 0.086(5) 0.198(7) -0.023(4) 0.041(5) -0.024(4)

_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
Co1 O3 1.949(4) . ?
Co1 N1 2.050(4) . ?
Co1 N3 2.053(4) . ?
Co1 N2 2.072(5) . ?
Co1 N4 2.238(4) . ?
Y1 O16 2.227(3) 1_545 ?
Y1 O1 2.236(3) . ?
Y1 O7 2.294(3) 2_845 ?
Y1 O10 2.324(3) . ?
Y1 O6 2.378(3) . ?
Y1 OW1 2.391(3) . ?
Y1 O9 2.484(3) . ?
Y1 O5 2.549(3) . ?
Y1 C24 2.752(5) . ?
Y1 C16 2.835(4) . ?
Y2 O2 2.286(3) . ?
Y2 O8 2.300(3) 2_845 ?
Y2 O15 2.318(3) 2_845 ?
Y2 O5 2.369(3) . ?
Y2 O13 2.378(3) . ?
Y2 O11 2.390(3) 4_575 ?
Y2 O12 2.424(3) 4_575 ?
Y2 O14 2.443(3) . ?
Y2 C23 2.763(5) 4_575 ?
Y2 C31 2.791(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.395(6) . ?
C1 C7 1.495(6) . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(6) . ?
C5 C8 1.523(7) . ?
C6 H6 0.9300 . ?
C7 O2 1.250(6) . ?
C7 O1 1.252(5) . ?
C8 O4 1.220(7) . ?
C8 O3 1.287(6) . ?
C9 C10 1.389(6) . ?
C9 C14 1.392(6) . ?
C9 C16 1.480(6) . ?
C10 C11 1.389(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(6) . ?
C13 C15 1.505(6) . ?
C14 H14 0.9300 . ?
C15 O7 1.241(5) . ?
C15 O8 1.256(5) . ?
C16 O6 1.251(5) . ?
C16 O5 1.283(5) . ?
C17 C22 1.390(6) . ?
C17 C18 1.399(7) . ?
C17 C23 1.502(6) . ?
C18 C19 1.388(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(6) . ?
C21 C24 1.495(6) . ?
C22 H22 0.9300 . ?
C23 O12 1.240(6) . ?
C23 O11 1.259(6) . ?
C23 Y2 2.763(5) 4_576 ?
C24 O9 1.256(6) . ?
C24 O10 1.257(5) . ?
C25 C26 1.384(6) . ?
C25 C30 1.390(6) . ?
C25 C31 1.480(6) . ?
C26 C27 1.365(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 C32 1.516(6) . ?
C30 H30 0.9300 . ?
C31 O14 1.245(5) . ?
C31 O13 1.287(5) . ?
C32 O16 1.247(5) . ?
C32 O15 1.249(5) . ?
C33 N1 1.351(7) . ?
C33 C34 1.361(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(8) . ?
C36 H36 0.9300 . ?
C37 N1 1.350(6) . ?
C37 C38 1.500(8) . ?
C38 N4 1.469(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N2 1.347(7) . ?
C39 C40 1.366(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.340(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.365(9) . ?
C42 H42 0.9300 . ?
C43 N2 1.343(7) . ?
C43 C44 1.495(9) . ?
C44 N4 1.468(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N3 1.350(7) . ?
C45 C46 1.358(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.336(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.354(8) . ?
C48 H48 0.9300 . ?
C49 N3 1.359(7) . ?
C49 C50 1.493(8) . ?
C50 N4 1.467(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O7 Y1 2.294(3) 2_855 ?
O8 Y2 2.300(3) 2_855 ?
O11 Y2 2.390(3) 4_576 ?
O12 Y2 2.424(3) 4_576 ?
O15 Y2 2.318(3) 2_855 ?
O16 Y1 2.227(3) 1_565 ?

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
O3 Co1 N1 108.61(17) . . ?
O3 Co1 N3 109.02(17) . . ?
N1 Co1 N3 116.39(18) . . ?
O3 Co1 N2 91.60(18) . . ?
N1 Co1 N2 108.58(17) . . ?
N3 Co1 N2 119.47(18) . . ?
O3 Co1 N4 167.67(18) . . ?
N1 Co1 N4 77.40(17) . . ?
N3 Co1 N4 76.46(17) . . ?
N2 Co1 N4 76.17(18) . . ?
O16 Y1 O1 101.79(14) 1_545 . ?
O16 Y1 O7 76.90(13) 1_545 2_845 ?
O1 Y1 O7 81.48(13) . 2_845 ?
O16 Y1 O10 81.25(13) 1_545 . ?
O1 Y1 O10 73.98(12) . . ?
O7 Y1 O10 142.83(13) 2_845 . ?
O16 Y1 O6 148.06(13) 1_545 . ?
O1 Y1 O6 101.79(14) . . ?
O7 Y1 O6 127.89(12) 2_845 . ?
O10 Y1 O6 84.88(12) . . ?
O16 Y1 OW1 84.18(13) 1_545 . ?
O1 Y1 OW1 158.80(12) . . ?
O7 Y1 OW1 80.12(12) 2_845 . ?
O10 Y1 OW1 127.21(12) . . ?
O6 Y1 OW1 81.56(13) . . ?
O16 Y1 O9 76.57(12) 1_545 . ?
O1 Y1 O9 127.96(12) . . ?
O7 Y1 O9 143.81(12) 2_845 . ?
O10 Y1 O9 54.18(11) . . ?
O6 Y1 O9 71.98(11) . . ?
OW1 Y1 O9 73.12(11) . . ?
O16 Y1 O5 153.18(12) 1_545 . ?
O1 Y1 O5 81.64(12) . . ?
O7 Y1 O5 77.35(11) 2_845 . ?
O10 Y1 O5 124.68(12) . . ?
O6 Y1 O5 52.48(10) . . ?
OW1 Y1 O5 84.14(11) . . ?
O9 Y1 O5 122.45(10) . . ?
O16 Y1 C24 77.34(13) 1_545 . ?
O1 Y1 C24 100.94(14) . . ?
O7 Y1 C24 154.06(13) 2_845 . ?
O10 Y1 C24 27.03(13) . . ?
O6 Y1 C24 77.28(12) . . ?
OW1 Y1 C24 100.22(13) . . ?
O9 Y1 C24 27.15(12) . . ?
O5 Y1 C24 128.58(11) . . ?
O16 Y1 C16 162.92(14) 1_545 . ?
O1 Y1 C16 94.92(13) . . ?
O7 Y1 C16 102.39(13) 2_845 . ?
O10 Y1 C16 107.08(13) . . ?
O6 Y1 C16 25.91(11) . . ?
OW1 Y1 C16 78.91(12) . . ?
O9 Y1 C16 95.97(12) . . ?
O5 Y1 C16 26.90(11) . . ?
C24 Y1 C16 103.11(13) . . ?
O2 Y2 O8 76.43(13) . 2_845 ?
O2 Y2 O15 146.28(12) . 2_845 ?
O8 Y2 O15 74.70(12) 2_845 2_845 ?
O2 Y2 O5 85.92(11) . . ?
O8 Y2 O5 87.31(11) 2_845 . ?
O15 Y2 O5 75.72(11) 2_845 . ?
O2 Y2 O13 130.77(12) . . ?
O8 Y2 O13 151.62(12) 2_845 . ?
O15 Y2 O13 81.10(11) 2_845 . ?
O5 Y2 O13 101.01(11) . . ?
O2 Y2 O11 106.93(14) . 4_575 ?
O8 Y2 O11 79.11(13) 2_845 4_575 ?
O15 Y2 O11 84.33(13) 2_845 4_575 ?
O5 Y2 O11 158.28(12) . 4_575 ?
O13 Y2 O11 84.01(13) . 4_575 ?
O2 Y2 O12 74.41(12) . 4_575 ?
O8 Y2 O12 111.41(12) 2_845 4_575 ?
O15 Y2 O12 132.96(12) 2_845 4_575 ?
O5 Y2 O12 148.07(11) . 4_575 ?
O13 Y2 O12 75.06(12) . 4_575 ?
O11 Y2 O12 53.65(12) 4_575 4_575 ?
O2 Y2 O14 81.25(12) . . ?
O8 Y2 O14 153.98(12) 2_845 . ?
O15 Y2 O14 120.87(11) 2_845 . ?
O5 Y2 O14 77.85(11) . . ?
O13 Y2 O14 53.77(11) . . ?
O11 Y2 O14 120.69(12) 4_575 . ?
O12 Y2 O14 74.53(11) 4_575 . ?
O2 Y2 C23 89.63(14) . 4_575 ?
O8 Y2 C23 94.82(13) 2_845 4_575 ?
O15 Y2 C23 109.74(15) 2_845 4_575 ?
O5 Y2 C23 174.49(14) . 4_575 ?
O13 Y2 C23 79.47(13) . 4_575 ?
O11 Y2 C23 27.06(13) 4_575 4_575 ?
O12 Y2 C23 26.64(13) 4_575 4_575 ?
O14 Y2 C23 98.27(13) . 4_575 ?
O2 Y2 C31 105.39(14) . . ?
O8 Y2 C31 176.96(13) 2_845 . ?
O15 Y2 C31 102.81(13) 2_845 . ?
O5 Y2 C31 90.39(12) . . ?
O13 Y2 C31 27.36(12) . . ?
O11 Y2 C31 102.50(14) 4_575 . ?
O12 Y2 C31 71.54(12) 4_575 . ?
O14 Y2 C31 26.48(12) . . ?
C23 Y2 C31 87.65(14) 4_575 . ?
C2 C1 C6 118.7(4) . . ?
C2 C1 C7 121.3(4) . . ?
C6 C1 C7 120.0(4) . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 C8 121.9(5) . . ?
C6 C5 C8 118.8(5) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 123.7(5) . . ?
O2 C7 C1 119.0(4) . . ?
O1 C7 C1 117.3(4) . . ?
O4 C8 O3 124.8(5) . . ?
O4 C8 C5 120.7(5) . . ?
O3 C8 C5 114.5(5) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 C16 119.7(4) . . ?
C14 C9 C16 121.3(4) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 C15 120.6(4) . . ?
C14 C13 C15 119.9(4) . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O7 C15 O8 124.6(4) . . ?
O7 C15 C13 118.5(4) . . ?
O8 C15 C13 117.0(4) . . ?
O6 C16 O5 119.1(4) . . ?
O6 C16 C9 119.6(4) . . ?
O5 C16 C9 121.2(4) . . ?
O6 C16 Y1 56.2(2) . . ?
O5 C16 Y1 64.0(2) . . ?
C9 C16 Y1 165.8(3) . . ?
C22 C17 C18 120.1(4) . . ?
C22 C17 C23 120.1(4) . . ?
C18 C17 C23 119.6(4) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 C24 120.4(4) . . ?
C22 C21 C24 119.9(4) . . ?
C17 C22 C21 119.9(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O12 C23 O11 120.8(5) . . ?
O12 C23 C17 119.9(5) . . ?
O11 C23 C17 119.2(4) . . ?
O12 C23 Y2 61.3(3) . 4_576 ?
O11 C23 Y2 59.7(3) . 4_576 ?
C17 C23 Y2 173.5(4) . 4_576 ?
O9 C24 O10 121.6(4) . . ?
O9 C24 C21 120.6(4) . . ?
O10 C24 C21 117.8(5) . . ?
O9 C24 Y1 64.4(2) . . ?
O10 C24 Y1 57.1(2) . . ?
C21 C24 Y1 174.9(4) . . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 C31 120.4(4) . . ?
C30 C25 C31 121.1(4) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 C32 120.7(4) . . ?
C28 C29 C32 119.7(4) . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
O14 C31 O13 118.9(4) . . ?
O14 C31 C25 122.3(4) . . ?
O13 C31 C25 118.7(4) . . ?
O14 C31 Y2 61.0(2) . . ?
O13 C31 Y2 58.2(2) . . ?
C25 C31 Y2 175.8(3) . . ?
O16 C32 O15 124.6(5) . . ?
O16 C32 C29 116.2(4) . . ?
O15 C32 C29 119.2(4) . . ?
N1 C33 C34 122.3(5) . . ?
N1 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N1 C37 C36 121.0(6) . . ?
N1 C37 C38 115.8(5) . . ?
C36 C37 C38 123.2(5) . . ?
N4 C38 C37 110.9(4) . . ?
N4 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N2 C39 C40 121.7(7) . . ?
N2 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 119.1(8) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 119.6(8) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N2 C43 C42 122.1(7) . . ?
N2 C43 C44 114.4(5) . . ?
C42 C43 C44 123.5(6) . . ?
N4 C44 C43 110.7(5) . . ?
N4 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N3 C45 C46 122.5(6) . . ?
N3 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 118.4(6) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 N3 122.1(6) . . ?
C48 C49 C50 123.1(6) . . ?
N3 C49 C50 114.7(5) . . ?
N4 C50 C49 110.9(5) . . ?
N4 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C37 N1 C33 118.5(5) . . ?
C37 N1 Co1 118.3(4) . . ?
C33 N1 Co1 123.2(4) . . ?
C43 N2 C39 117.9(6) . . ?
C43 N2 Co1 117.8(4) . . ?
C39 N2 Co1 124.3(4) . . ?
C45 N3 C49 116.6(5) . . ?
C45 N3 Co1 124.2(4) . . ?
C49 N3 Co1 119.2(4) . . ?
C50 N4 C44 113.0(5) . . ?
C50 N4 C38 112.1(5) . . ?
C44 N4 C38 112.8(5) . . ?
C50 N4 Co1 107.2(3) . . ?
C44 N4 Co1 104.4(4) . . ?
C38 N4 Co1 106.8(3) . . ?
C7 O1 Y1 146.8(3) . . ?
C7 O2 Y2 139.1(3) . . ?
C8 O3 Co1 126.7(4) . . ?
C16 O5 Y2 140.8(3) . . ?
C16 O5 Y1 89.1(2) . . ?
Y2 O5 Y1 123.03(12) . . ?
C16 O6 Y1 97.9(3) . . ?
C15 O7 Y1 149.2(3) . 2_855 ?
C15 O8 Y2 137.1(3) . 2_855 ?
C24 O9 Y1 88.4(3) . . ?
C24 O10 Y1 95.8(3) . . ?
C23 O11 Y2 93.2(3) . 4_576 ?
C23 O12 Y2 92.1(3) . 4_576 ?
C31 O13 Y2 94.5(3) . . ?
C31 O14 Y2 92.6(3) . . ?
C32 O15 Y2 160.4(3) . 2_855 ?
C32 O16 Y1 158.4(3) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.1(8) . . . . ?
C7 C1 C2 C3 -176.2(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C3 C4 C5 C8 -175.7(5) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C8 C5 C6 C1 176.8(4) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
C7 C1 C6 C5 177.3(4) . . . . ?
C2 C1 C7 O2 178.9(5) . . . . ?
C6 C1 C7 O2 0.7(7) . . . . ?
C2 C1 C7 O1 -0.8(7) . . . . ?
C6 C1 C7 O1 -179.0(4) . . . . ?
C4 C5 C8 O4 165.0(6) . . . . ?
C6 C5 C8 O4 -13.0(8) . . . . ?
C4 C5 C8 O3 -14.7(7) . . . . ?
C6 C5 C8 O3 167.4(5) . . . . ?
C14 C9 C10 C11 -0.2(8) . . . . ?
C16 C9 C10 C11 179.8(5) . . . . ?
C9 C10 C11 C12 1.7(9) . . . . ?
C10 C11 C12 C13 -2.4(9) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C11 C12 C13 C15 179.9(5) . . . . ?
C12 C13 C14 C9 0.0(7) . . . . ?
C15 C13 C14 C9 -178.4(4) . . . . ?
C10 C9 C14 C13 -0.6(7) . . . . ?
C16 C9 C14 C13 179.3(4) . . . . ?
C12 C13 C15 O7 -173.3(5) . . . . ?
C14 C13 C15 O7 5.1(7) . . . . ?
C12 C13 C15 O8 6.8(7) . . . . ?
C14 C13 C15 O8 -174.8(4) . . . . ?
C10 C9 C16 O6 -15.4(7) . . . . ?
C14 C9 C16 O6 164.6(4) . . . . ?
C10 C9 C16 O5 167.8(4) . . . . ?
C14 C9 C16 O5 -12.2(7) . . . . ?
C10 C9 C16 Y1 -84.3(14) . . . . ?
C14 C9 C16 Y1 95.7(13) . . . . ?
O16 Y1 C16 O6 -85.0(5) 1_545 . . . ?
O1 Y1 C16 O6 107.0(3) . . . . ?
O7 Y1 C16 O6 -170.7(3) 2_845 . . . ?
O10 Y1 C16 O6 32.3(3) . . . . ?
OW1 Y1 C16 O6 -93.5(3) . . . . ?
O9 Y1 C16 O6 -22.0(3) . . . . ?
O5 Y1 C16 O6 167.5(5) . . . . ?
C24 Y1 C16 O6 4.5(3) . . . . ?
O16 Y1 C16 O5 107.5(5) 1_545 . . . ?
O1 Y1 C16 O5 -60.5(3) . . . . ?
O7 Y1 C16 O5 21.8(3) 2_845 . . . ?
O10 Y1 C16 O5 -135.3(2) . . . . ?
O6 Y1 C16 O5 -167.5(5) . . . . ?
OW1 Y1 C16 O5 99.0(3) . . . . ?
O9 Y1 C16 O5 170.4(2) . . . . ?
C24 Y1 C16 O5 -163.0(3) . . . . ?
O16 Y1 C16 C9 -7.6(16) 1_545 . . . ?
O1 Y1 C16 C9 -175.7(13) . . . . ?
O7 Y1 C16 C9 -93.3(13) 2_845 . . . ?
O10 Y1 C16 C9 109.6(13) . . . . ?
O6 Y1 C16 C9 77.4(13) . . . . ?
OW1 Y1 C16 C9 -16.1(13) . . . . ?
O9 Y1 C16 C9 55.3(13) . . . . ?
O5 Y1 C16 C9 -115.1(14) . . . . ?
C24 Y1 C16 C9 81.9(13) . . . . ?
C22 C17 C18 C19 1.4(8) . . . . ?
C23 C17 C18 C19 177.3(5) . . . . ?
C17 C18 C19 C20 -4.9(8) . . . . ?
C18 C19 C20 C21 4.6(8) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C19 C20 C21 C24 -179.0(5) . . . . ?
C18 C17 C22 C21 2.6(8) . . . . ?
C23 C17 C22 C21 -173.3(5) . . . . ?
C20 C21 C22 C17 -2.9(7) . . . . ?
C24 C21 C22 C17 175.5(5) . . . . ?
C22 C17 C23 O12 165.6(5) . . . . ?
C18 C17 C23 O12 -10.3(8) . . . . ?
C22 C17 C23 O11 -12.0(8) . . . . ?
C18 C17 C23 O11 172.1(5) . . . . ?
C22 C17 C23 Y2 67(3) . . . 4_576 ?
C18 C17 C23 Y2 -109(3) . . . 4_576 ?
C20 C21 C24 O9 -156.3(5) . . . . ?
C22 C21 C24 O9 25.3(7) . . . . ?
C20 C21 C24 O10 23.5(7) . . . . ?
C22 C21 C24 O10 -154.8(5) . . . . ?
C20 C21 C24 Y1 14(4) . . . . ?
C22 C21 C24 Y1 -164(3) . . . . ?
O16 Y1 C24 O9 85.2(3) 1_545 . . . ?
O1 Y1 C24 O9 -175.0(3) . . . . ?
O7 Y1 C24 O9 92.0(4) 2_845 . . . ?
O10 Y1 C24 O9 -179.2(5) . . . . ?
O6 Y1 C24 O9 -75.3(3) . . . . ?
OW1 Y1 C24 O9 3.6(3) . . . . ?
O5 Y1 C24 O9 -87.0(3) . . . . ?
C16 Y1 C24 O9 -77.3(3) . . . . ?
O16 Y1 C24 O10 -95.6(3) 1_545 . . . ?
O1 Y1 C24 O10 4.2(3) . . . . ?
O7 Y1 C24 O10 -88.8(4) 2_845 . . . ?
O6 Y1 C24 O10 104.0(3) . . . . ?
OW1 Y1 C24 O10 -177.2(3) . . . . ?
O9 Y1 C24 O10 179.2(5) . . . . ?
O5 Y1 C24 O10 92.2(3) . . . . ?
C16 Y1 C24 O10 101.9(3) . . . . ?
O16 Y1 C24 C21 -86(4) 1_545 . . . ?
O1 Y1 C24 C21 14(4) . . . . ?
O7 Y1 C24 C21 -79(4) 2_845 . . . ?
O10 Y1 C24 C21 10(3) . . . . ?
O6 Y1 C24 C21 114(4) . . . . ?
OW1 Y1 C24 C21 -167(4) . . . . ?
O9 Y1 C24 C21 -171(4) . . . . ?
O5 Y1 C24 C21 102(4) . . . . ?
C16 Y1 C24 C21 112(4) . . . . ?
C30 C25 C26 C27 0.7(8) . . . . ?
C31 C25 C26 C27 -179.6(5) . . . . ?
C25 C26 C27 C28 -2.7(9) . . . . ?
C26 C27 C28 C29 1.3(9) . . . . ?
C27 C28 C29 C30 2.1(8) . . . . ?
C27 C28 C29 C32 -175.3(5) . . . . ?
C28 C29 C30 C25 -4.1(7) . . . . ?
C32 C29 C30 C25 173.3(4) . . . . ?
C26 C25 C30 C29 2.7(7) . . . . ?
C31 C25 C30 C29 -177.0(4) . . . . ?
C26 C25 C31 O14 -24.5(7) . . . . ?
C30 C25 C31 O14 155.2(4) . . . . ?
C26 C25 C31 O13 157.6(4) . . . . ?
C30 C25 C31 O13 -22.7(6) . . . . ?
C26 C25 C31 Y2 116(5) . . . . ?
C30 C25 C31 Y2 -64(5) . . . . ?
O2 Y2 C31 O14 24.9(3) . . . . ?
O8 Y2 C31 O14 -102(3) 2_845 . . . ?
O15 Y2 C31 O14 -136.4(3) 2_845 . . . ?
O5 Y2 C31 O14 -60.9(3) . . . . ?
O13 Y2 C31 O14 -174.7(4) . . . . ?
O11 Y2 C31 O14 136.7(3) 4_575 . . . ?
O12 Y2 C31 O14 92.3(3) 4_575 . . . ?
C23 Y2 C31 O14 113.9(3) 4_575 . . . ?
O2 Y2 C31 O13 -160.4(2) . . . . ?
O8 Y2 C31 O13 73(3) 2_845 . . . ?
O15 Y2 C31 O13 38.3(3) 2_845 . . . ?
O5 Y2 C31 O13 113.7(3) . . . . ?
O11 Y2 C31 O13 -48.6(3) 4_575 . . . ?
O12 Y2 C31 O13 -93.1(3) 4_575 . . . ?
O14 Y2 C31 O13 174.7(4) . . . . ?
C23 Y2 C31 O13 -71.4(3) 4_575 . . . ?
O2 Y2 C31 C25 -117(5) . . . . ?
O8 Y2 C31 C25 116(5) 2_845 . . . ?
O15 Y2 C31 C25 82(5) 2_845 . . . ?
O5 Y2 C31 C25 157(5) . . . . ?
O13 Y2 C31 C25 43(5) . . . . ?
O11 Y2 C31 C25 -5(5) 4_575 . . . ?
O12 Y2 C31 C25 -50(5) 4_575 . . . ?
O14 Y2 C31 C25 -142(5) . . . . ?
C23 Y2 C31 C25 -28(5) 4_575 . . . ?
C30 C29 C32 O16 -179.6(4) . . . . ?
C28 C29 C32 O16 -2.3(7) . . . . ?
C30 C29 C32 O15 -2.3(7) . . . . ?
C28 C29 C32 O15 175.0(4) . . . . ?
N1 C33 C34 C35 -1.3(9) . . . . ?
C33 C34 C35 C36 2.2(10) . . . . ?
C34 C35 C36 C37 -1.6(10) . . . . ?
C35 C36 C37 N1 0.1(9) . . . . ?
C35 C36 C37 C38 177.9(6) . . . . ?
N1 C37 C38 N4 -27.1(7) . . . . ?
C36 C37 C38 N4 155.1(5) . . . . ?
N2 C39 C40 C41 2.4(11) . . . . ?
C39 C40 C41 C42 -1.8(12) . . . . ?
C40 C41 C42 C43 -1.5(11) . . . . ?
C41 C42 C43 N2 4.6(10) . . . . ?
C41 C42 C43 C44 -176.8(7) . . . . ?
N2 C43 C44 N4 -30.3(7) . . . . ?
C42 C43 C44 N4 151.0(6) . . . . ?
N3 C45 C46 C47 -1.9(12) . . . . ?
C45 C46 C47 C48 2.2(12) . . . . ?
C46 C47 C48 C49 -1.1(12) . . . . ?
C47 C48 C49 N3 -0.2(11) . . . . ?
C47 C48 C49 C50 176.2(7) . . . . ?
C48 C49 C50 N4 156.1(6) . . . . ?
N3 C49 C50 N4 -27.2(8) . . . . ?
C36 C37 N1 C33 0.8(8) . . . . ?
C38 C37 N1 C33 -177.1(5) . . . . ?
C36 C37 N1 Co1 -179.1(4) . . . . ?
C38 C37 N1 Co1 3.0(6) . . . . ?
C34 C33 N1 C37 -0.2(8) . . . . ?
C34 C33 N1 Co1 179.6(4) . . . . ?
O3 Co1 N1 C37 -155.6(4) . . . . ?
N3 Co1 N1 C37 81.0(4) . . . . ?
N2 Co1 N1 C37 -57.3(4) . . . . ?
N4 Co1 N1 C37 13.2(4) . . . . ?
O3 Co1 N1 C33 24.6(5) . . . . ?
N3 Co1 N1 C33 -98.9(4) . . . . ?
N2 Co1 N1 C33 122.9(4) . . . . ?
N4 Co1 N1 C33 -166.6(4) . . . . ?
C42 C43 N2 C39 -4.0(9) . . . . ?
C44 C43 N2 C39 177.2(5) . . . . ?
C42 C43 N2 Co1 178.1(5) . . . . ?
C44 C43 N2 Co1 -0.7(6) . . . . ?
C40 C39 N2 C43 0.5(9) . . . . ?
C40 C39 N2 Co1 178.3(5) . . . . ?
O3 Co1 N2 C43 -159.0(4) . . . . ?
N1 Co1 N2 C43 90.7(4) . . . . ?
N3 Co1 N2 C43 -46.1(4) . . . . ?
N4 Co1 N2 C43 19.4(4) . . . . ?
O3 Co1 N2 C39 23.2(5) . . . . ?
N1 Co1 N2 C39 -87.0(5) . . . . ?
N3 Co1 N2 C39 136.2(5) . . . . ?
N4 Co1 N2 C39 -158.4(5) . . . . ?
C46 C45 N3 C49 0.5(10) . . . . ?
C46 C45 N3 Co1 -177.6(5) . . . . ?
C48 C49 N3 C45 0.6(10) . . . . ?
C50 C49 N3 C45 -176.2(6) . . . . ?
C48 C49 N3 Co1 178.7(5) . . . . ?
C50 C49 N3 Co1 2.0(8) . . . . ?
O3 Co1 N3 C45 1.0(5) . . . . ?
N1 Co1 N3 C45 124.2(5) . . . . ?
N2 Co1 N3 C45 -102.2(5) . . . . ?
N4 Co1 N3 C45 -167.5(5) . . . . ?
O3 Co1 N3 C49 -177.0(4) . . . . ?
N1 Co1 N3 C49 -53.8(5) . . . . ?
N2 Co1 N3 C49 79.7(5) . . . . ?
N4 Co1 N3 C49 14.5(4) . . . . ?
C49 C50 N4 C44 -78.1(6) . . . . ?
C49 C50 N4 C38 153.1(5) . . . . ?
C49 C50 N4 Co1 36.3(6) . . . . ?
C43 C44 N4 C50 158.5(5) . . . . ?
C43 C44 N4 C38 -73.2(6) . . . . ?
C43 C44 N4 Co1 42.4(5) . . . . ?
C37 C38 N4 C50 -82.2(6) . . . . ?
C37 C38 N4 C44 149.0(5) . . . . ?
C37 C38 N4 Co1 34.8(5) . . . . ?
O3 Co1 N4 C50 -145.3(8) . . . . ?
N1 Co1 N4 C50 94.1(4) . . . . ?
N3 Co1 N4 C50 -27.4(4) . . . . ?
N2 Co1 N4 C50 -152.8(4) . . . . ?
O3 Co1 N4 C44 -25.2(10) . . . . ?
N1 Co1 N4 C44 -145.8(4) . . . . ?
N3 Co1 N4 C44 92.7(4) . . . . ?
N2 Co1 N4 C44 -32.8(4) . . . . ?
O3 Co1 N4 C38 94.5(9) . . . . ?
N1 Co1 N4 C38 -26.1(4) . . . . ?
N3 Co1 N4 C38 -147.6(4) . . . . ?
N2 Co1 N4 C38 86.9(4) . . . . ?
O2 C7 O1 Y1 -35.6(10) . . . . ?
C1 C7 O1 Y1 144.2(5) . . . . ?
O16 Y1 O1 C7 -116.1(6) 1_545 . . . ?
O7 Y1 O1 C7 -41.5(6) 2_845 . . . ?
O10 Y1 O1 C7 166.7(7) . . . . ?
O6 Y1 O1 C7 85.6(7) . . . . ?
OW1 Y1 O1 C7 -11.5(9) . . . . ?
O9 Y1 O1 C7 161.8(6) . . . . ?
O5 Y1 O1 C7 36.8(6) . . . . ?
C24 Y1 O1 C7 164.7(6) . . . . ?
C16 Y1 O1 C7 60.3(7) . . . . ?
O1 C7 O2 Y2 33.2(8) . . . . ?
C1 C7 O2 Y2 -146.5(4) . . . . ?
O8 Y2 O2 C7 51.1(5) 2_845 . . . ?
O15 Y2 O2 C7 19.3(6) 2_845 . . . ?
O5 Y2 O2 C7 -37.2(5) . . . . ?
O13 Y2 O2 C7 -138.2(5) . . . . ?
O11 Y2 O2 C7 125.0(5) 4_575 . . . ?
O12 Y2 O2 C7 168.3(5) 4_575 . . . ?
O14 Y2 O2 C7 -115.5(5) . . . . ?
C23 Y2 O2 C7 146.1(5) 4_575 . . . ?
C31 Y2 O2 C7 -126.4(5) . . . . ?
O4 C8 O3 Co1 -0.3(9) . . . . ?
C5 C8 O3 Co1 179.3(3) . . . . ?
N1 Co1 O3 C8 -72.5(5) . . . . ?
N3 Co1 O3 C8 55.2(5) . . . . ?
N2 Co1 O3 C8 177.3(5) . . . . ?
N4 Co1 O3 C8 169.9(7) . . . . ?
O6 C16 O5 Y2 135.5(4) . . . . ?
C9 C16 O5 Y2 -47.6(7) . . . . ?
Y1 C16 O5 Y2 147.4(4) . . . . ?
O6 C16 O5 Y1 -11.9(4) . . . . ?
C9 C16 O5 Y1 165.0(4) . . . . ?
O2 Y2 O5 C16 -101.5(5) . . . . ?
O8 Y2 O5 C16 -178.1(5) 2_845 . . . ?
O15 Y2 O5 C16 107.0(5) 2_845 . . . ?
O13 Y2 O5 C16 29.3(5) . . . . ?
O11 Y2 O5 C16 130.9(5) 4_575 . . . ?
O12 Y2 O5 C16 -50.1(5) 4_575 . . . ?
O14 Y2 O5 C16 -19.6(4) . . . . ?
C23 Y2 O5 C16 -65.2(15) 4_575 . . . ?
C31 Y2 O5 C16 3.9(5) . . . . ?
O2 Y2 O5 Y1 38.55(16) . . . . ?
O8 Y2 O5 Y1 -38.03(16) 2_845 . . . ?
O15 Y2 O5 Y1 -112.93(17) 2_845 . . . ?
O13 Y2 O5 Y1 169.33(14) . . . . ?
O11 Y2 O5 Y1 -89.1(4) 4_575 . . . ?
O12 Y2 O5 Y1 90.0(2) 4_575 . . . ?
O14 Y2 O5 Y1 120.46(17) . . . . ?
C23 Y2 O5 Y1 74.8(14) 4_575 . . . ?
C31 Y2 O5 Y1 143.95(17) . . . . ?
O16 Y1 O5 C16 -141.6(3) 1_545 . . . ?
O1 Y1 O5 C16 118.8(3) . . . . ?
O7 Y1 O5 C16 -158.2(3) 2_845 . . . ?
O10 Y1 O5 C16 54.9(3) . . . . ?
O6 Y1 O5 C16 6.8(3) . . . . ?
OW1 Y1 O5 C16 -77.0(3) . . . . ?
O9 Y1 O5 C16 -11.3(3) . . . . ?
C24 Y1 O5 C16 21.4(3) . . . . ?
O16 Y1 O5 Y2 62.3(3) 1_545 . . . ?
O1 Y1 O5 Y2 -37.28(17) . . . . ?
O7 Y1 O5 Y2 45.79(16) 2_845 . . . ?
O10 Y1 O5 Y2 -101.12(17) . . . . ?
O6 Y1 O5 Y2 -149.2(2) . . . . ?
OW1 Y1 O5 Y2 126.95(16) . . . . ?
O9 Y1 O5 Y2 -167.33(13) . . . . ?
C24 Y1 O5 Y2 -134.64(17) . . . . ?
C16 Y1 O5 Y2 -156.0(3) . . . . ?
O5 C16 O6 Y1 12.9(5) . . . . ?
C9 C16 O6 Y1 -164.0(4) . . . . ?
O16 Y1 O6 C16 146.4(3) 1_545 . . . ?
O1 Y1 O6 C16 -76.8(3) . . . . ?
O7 Y1 O6 C16 11.6(4) 2_845 . . . ?
O10 Y1 O6 C16 -149.2(3) . . . . ?
OW1 Y1 O6 C16 82.0(3) . . . . ?
O9 Y1 O6 C16 156.9(3) . . . . ?
O5 Y1 O6 C16 -7.1(3) . . . . ?
C24 Y1 O6 C16 -175.5(3) . . . . ?
O8 C15 O7 Y1 6.2(10) . . . 2_855 ?
C13 C15 O7 Y1 -173.7(4) . . . 2_855 ?
O7 C15 O8 Y2 25.4(8) . . . 2_855 ?
C13 C15 O8 Y2 -154.7(3) . . . 2_855 ?
O10 C24 O9 Y1 -0.8(5) . . . . ?
C21 C24 O9 Y1 179.1(4) . . . . ?
O16 Y1 O9 C24 -88.4(3) 1_545 . . . ?
O1 Y1 O9 C24 6.2(3) . . . . ?
O7 Y1 O9 C24 -132.2(3) 2_845 . . . ?
O10 Y1 O9 C24 0.4(3) . . . . ?
O6 Y1 O9 C24 97.3(3) . . . . ?
OW1 Y1 O9 C24 -176.3(3) . . . . ?
O5 Y1 O9 C24 112.3(3) . . . . ?
C16 Y1 O9 C24 107.2(3) . . . . ?
O9 C24 O10 Y1 0.8(5) . . . . ?
C21 C24 O10 Y1 -179.0(3) . . . . ?
O16 Y1 O10 C24 79.3(3) 1_545 . . . ?
O1 Y1 O10 C24 -175.7(3) . . . . ?
O7 Y1 O10 C24 133.6(3) 2_845 . . . ?
O6 Y1 O10 C24 -71.9(3) . . . . ?
OW1 Y1 O10 C24 3.5(3) . . . . ?
O9 Y1 O10 C24 -0.4(3) . . . . ?
O5 Y1 O10 C24 -108.2(3) . . . . ?
C16 Y1 O10 C24 -85.4(3) . . . . ?
O12 C23 O11 Y2 -5.0(6) . . . 4_576 ?
C17 C23 O11 Y2 172.6(4) . . . 4_576 ?
O11 C23 O12 Y2 4.9(6) . . . 4_576 ?
C17 C23 O12 Y2 -172.7(4) . . . 4_576 ?
O14 C31 O13 Y2 5.3(4) . . . . ?
C25 C31 O13 Y2 -176.7(3) . . . . ?
O2 Y2 O13 C31 25.3(3) . . . . ?
O8 Y2 O13 C31 -173.9(3) 2_845 . . . ?
O15 Y2 O13 C31 -142.3(3) 2_845 . . . ?
O5 Y2 O13 C31 -68.8(3) . . . . ?
O11 Y2 O13 C31 132.5(3) 4_575 . . . ?
O12 Y2 O13 C31 78.6(3) 4_575 . . . ?
O14 Y2 O13 C31 -2.9(2) . . . . ?
C23 Y2 O13 C31 105.6(3) 4_575 . . . ?
O13 C31 O14 Y2 -5.2(4) . . . . ?
C25 C31 O14 Y2 176.9(4) . . . . ?
O2 Y2 O14 C31 -155.7(3) . . . . ?
O8 Y2 O14 C31 173.2(3) 2_845 . . . ?
O15 Y2 O14 C31 51.6(3) 2_845 . . . ?
O5 Y2 O14 C31 116.6(3) . . . . ?
O13 Y2 O14 C31 3.0(3) . . . . ?
O11 Y2 O14 C31 -51.1(3) 4_575 . . . ?
O12 Y2 O14 C31 -79.6(3) 4_575 . . . ?
C23 Y2 O14 C31 -67.4(3) 4_575 . . . ?
O16 C32 O15 Y2 29.1(12) . . . 2_855 ?
C29 C32 O15 Y2 -148.0(7) . . . 2_855 ?
O15 C32 O16 Y1 56.2(12) . . . 1_565 ?
C29 C32 O16 Y1 -126.6(8) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.166
#===END

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 796883'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H36 N4 O17 Y2 Zn, 2(H2 O)'
_chemical_formula_sum            'C50 H40 N4 O19 Y2 Zn'
_chemical_formula_weight         1244.05

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.217(3)
_cell_length_b                   13.665(2)
_cell_length_c                   25.382(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.176(8)
_cell_angle_gamma                90
_cell_volume                     4923.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_process_details   
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46182
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11228
_reflns_number_gt                7855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO(Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.

In order to give a reasonable O...C distance, the distance of OW2...C4
was restrained to 3.10+-0.01 \%A.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+3.0524P] 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         11228
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.83072(3) 0.65261(3) -0.016021(17) 0.03322(11) Uani 1 1 d . . .
Y1 Y 1.36215(2) 0.64176(2) 0.321515(12) 0.02082(8) Uani 1 1 d . . .
Y2 Y 1.34864(2) 0.87689(2) 0.207671(12) 0.02105(8) Uani 1 1 d . . .
C1 C 1.1140(3) 0.6456(2) 0.20111(13) 0.0273(8) Uani 1 1 d . . .
C2 C 1.0864(3) 0.5546(3) 0.21925(15) 0.0365(9) Uani 1 1 d . . .
H2 H 1.1136 0.5295 0.2506 0.044 Uiso 1 1 calc R . .
C3 C 1.0184(3) 0.5015(3) 0.19051(17) 0.0473(11) Uani 1 1 d . . .
H3 H 1.0002 0.4404 0.2025 0.057 Uiso 1 1 calc R . .
C4 C 0.9773(3) 0.5390(3) 0.14407(16) 0.0423(10) Uani 1 1 d D . .
H4 H 0.9328 0.5023 0.1245 0.051 Uiso 1 1 calc R . .
C5 C 1.0021(3) 0.6310(3) 0.12663(14) 0.0312(8) Uani 1 1 d . . .
C6 C 1.0711(3) 0.6833(3) 0.15537(13) 0.0288(8) Uani 1 1 d . . .
H6 H 1.0888 0.7448 0.1436 0.035 Uiso 1 1 calc R . .
C7 C 1.1922(3) 0.7016(3) 0.23000(13) 0.0292(8) Uani 1 1 d . . .
C8 C 0.9535(3) 0.6758(3) 0.07756(15) 0.0398(10) Uani 1 1 d . . .
C9 C 1.4308(2) 0.9403(2) 0.35949(13) 0.0235(7) Uani 1 1 d . . .
C10 C 1.4168(3) 0.9725(3) 0.41026(14) 0.0373(10) Uani 1 1 d . . .
H10 H 1.3834 0.9339 0.4329 0.045 Uiso 1 1 calc R . .
C11 C 1.4525(3) 1.0619(3) 0.42713(16) 0.0454(11) Uani 1 1 d . . .
H11 H 1.4437 1.0830 0.4613 0.055 Uiso 1 1 calc R . .
C12 C 1.5015(3) 1.1202(3) 0.39329(15) 0.0344(9) Uani 1 1 d . . .
H12 H 1.5238 1.1811 0.4044 0.041 Uiso 1 1 calc R . .
C13 C 1.5171(2) 1.0876(2) 0.34307(12) 0.0230(7) Uani 1 1 d . . .
C14 C 1.4819(2) 0.9971(2) 0.32626(12) 0.0228(7) Uani 1 1 d . . .
H14 H 1.4928 0.9748 0.2925 0.027 Uiso 1 1 calc R . .
C15 C 1.5705(3) 1.1507(2) 0.30618(13) 0.0257(8) Uani 1 1 d . . .
C16 C 1.3921(3) 0.8429(2) 0.34193(13) 0.0252(8) Uani 1 1 d . . .
C17 C 1.2415(3) 0.5263(2) 0.55658(13) 0.0290(8) Uani 1 1 d . . .
C18 C 1.1549(3) 0.4786(3) 0.55029(14) 0.0348(9) Uani 1 1 d . . .
H18 H 1.1234 0.4603 0.5799 0.042 Uiso 1 1 calc R . .
C19 C 1.1154(3) 0.4584(3) 0.50051(15) 0.0390(9) Uani 1 1 d . . .
H19 H 1.0595 0.4232 0.4966 0.047 Uiso 1 1 calc R . .
C20 C 1.1599(3) 0.4911(3) 0.45626(14) 0.0340(9) Uani 1 1 d . . .
H20 H 1.1318 0.4812 0.4227 0.041 Uiso 1 1 calc R . .
C21 C 1.2459(3) 0.5384(2) 0.46201(13) 0.0268(8) Uani 1 1 d . . .
C22 C 1.2876(3) 0.5539(2) 0.51202(13) 0.0286(8) Uani 1 1 d . . .
H22 H 1.3467 0.5830 0.5158 0.034 Uiso 1 1 calc R . .
C23 C 1.2815(3) 0.5531(2) 0.61029(14) 0.0312(8) Uani 1 1 d . . .
C24 C 1.2925(3) 0.5747(2) 0.41438(13) 0.0261(8) Uani 1 1 d . . .
C25 C 1.2812(3) 1.1587(2) 0.26863(13) 0.0256(7) Uani 1 1 d . . .
C26 C 1.1927(3) 1.1786(3) 0.28531(16) 0.0372(9) Uani 1 1 d . . .
H26 H 1.1478 1.1290 0.2854 0.045 Uiso 1 1 calc R . .
C27 C 1.1699(3) 1.2716(3) 0.30192(18) 0.0452(11) Uani 1 1 d . . .
H27 H 1.1088 1.2859 0.3108 0.054 Uiso 1 1 calc R . .
C28 C 1.2390(3) 1.3435(2) 0.30529(16) 0.0365(9) Uani 1 1 d . . .
H28 H 1.2247 1.4053 0.3179 0.044 Uiso 1 1 calc R . .
C29 C 1.3291(3) 1.3237(2) 0.29000(13) 0.0255(7) Uani 1 1 d . . .
C30 C 1.3488(3) 1.2319(2) 0.27036(13) 0.0242(7) Uani 1 1 d . . .
H30 H 1.4081 1.2192 0.2582 0.029 Uiso 1 1 calc R . .
C31 C 1.3046(3) 1.0580(2) 0.25008(13) 0.0248(7) Uani 1 1 d . . .
C32 C 1.4053(3) 1.4001(2) 0.29740(13) 0.0254(8) Uani 1 1 d . . .
C33 C 0.7099(3) 0.7800(3) 0.04956(16) 0.0426(10) Uani 1 1 d . . .
H33 H 0.7620 0.7789 0.0734 0.051 Uiso 1 1 calc R . .
C34 C 0.6327(3) 0.8327(3) 0.06201(19) 0.0507(11) Uani 1 1 d . . .
H34 H 0.6323 0.8665 0.0938 0.061 Uiso 1 1 calc R . .
C35 C 0.5561(4) 0.8349(3) 0.0270(2) 0.0611(14) Uani 1 1 d . . .
H35 H 0.5032 0.8713 0.0345 0.073 Uiso 1 1 calc R . .
C36 C 0.5576(3) 0.7824(4) -0.0197(2) 0.0556(13) Uani 1 1 d . . .
H36 H 0.5058 0.7824 -0.0437 0.067 Uiso 1 1 calc R . .
C37 C 0.6377(3) 0.7302(3) -0.02965(16) 0.0403(10) Uani 1 1 d . . .
C38 C 0.6430(3) 0.6671(3) -0.07879(16) 0.0475(11) Uani 1 1 d . . .
H38A H 0.6167 0.6030 -0.0722 0.057 Uiso 1 1 calc R . .
H38B H 0.6058 0.6969 -0.1077 0.057 Uiso 1 1 calc R . .
C39 C 0.7936(3) 0.4379(3) 0.0091(2) 0.0562(13) Uani 1 1 d . . .
H39 H 0.8142 0.4555 0.0432 0.067 Uiso 1 1 calc R . .
C40 C 0.7655(4) 0.3428(3) -0.0004(3) 0.0816(19) Uani 1 1 d . . .
H40 H 0.7643 0.2976 0.0270 0.098 Uiso 1 1 calc R . .
C41 C 0.7391(4) 0.3166(4) -0.0515(3) 0.087(2) Uani 1 1 d . . .
H41 H 0.7218 0.2523 -0.0593 0.104 Uiso 1 1 calc R . .
C42 C 0.7384(4) 0.3852(4) -0.0909(2) 0.0684(16) Uani 1 1 d . . .
H42 H 0.7217 0.3678 -0.1256 0.082 Uiso 1 1 calc R . .
C43 C 0.7627(3) 0.4807(3) -0.07828(18) 0.0492(12) Uani 1 1 d . . .
C44 C 0.7587(4) 0.5616(4) -0.11857(16) 0.0591(14) Uani 1 1 d . . .
H44A H 0.8180 0.5645 -0.1357 0.071 Uiso 1 1 calc R . .
H44B H 0.7092 0.5479 -0.1454 0.071 Uiso 1 1 calc R . .
C45 C 1.0092(3) 0.7343(4) -0.05770(19) 0.0548(12) Uani 1 1 d . . .
H45 H 1.0362 0.7130 -0.0255 0.066 Uiso 1 1 calc R . .
C46 C 1.0656(4) 0.7789(4) -0.0922(2) 0.0688(15) Uani 1 1 d . . .
H46 H 1.1295 0.7875 -0.0836 0.083 Uiso 1 1 calc R . .
C47 C 1.0269(4) 0.8110(4) -0.1398(2) 0.0759(17) Uani 1 1 d . . .
H47 H 1.0637 0.8423 -0.1639 0.091 Uiso 1 1 calc R . .
C48 C 0.9329(4) 0.7958(4) -0.15099(19) 0.0674(15) Uani 1 1 d . . .
H48 H 0.9054 0.8157 -0.1833 0.081 Uiso 1 1 calc R . .
C49 C 0.8790(3) 0.7514(3) -0.11472(17) 0.0483(11) Uani 1 1 d . . .
C50 C 0.7737(3) 0.7390(4) -0.12344(18) 0.0605(14) Uani 1 1 d . . .
H50A H 0.7423 0.7981 -0.1125 0.073 Uiso 1 1 calc R . .
H50B H 0.7579 0.7291 -0.1607 0.073 Uiso 1 1 calc R . .
N1 N 0.7139(2) 0.7298(2) 0.00431(13) 0.0362(7) Uani 1 1 d . . .
N2 N 0.7924(2) 0.5064(2) -0.02899(14) 0.0438(9) Uani 1 1 d . . .
N3 N 0.9168(2) 0.7196(2) -0.06798(13) 0.0407(8) Uani 1 1 d . . .
N4 N 0.7407(2) 0.6561(3) -0.09371(13) 0.0447(9) Uani 1 1 d . . .
O1 O 1.2294(2) 0.6624(2) 0.27079(10) 0.0428(7) Uani 1 1 d . . .
O2 O 1.21621(19) 0.78188(18) 0.21202(10) 0.0383(6) Uani 1 1 d . . .
O3 O 0.9038(2) 0.6174(2) 0.04862(11) 0.0509(8) Uani 1 1 d . . .
O4 O 0.9628(3) 0.7634(2) 0.06870(13) 0.0674(10) Uani 1 1 d . . .
O5 O 1.39147(17) 0.81747(15) 0.29359(8) 0.0263(5) Uani 1 1 d . . .
O6 O 1.3634(2) 0.78470(17) 0.37561(9) 0.0416(7) Uani 1 1 d . . .
O7 O 1.5752(2) 1.12259(18) 0.25958(10) 0.0415(7) Uani 1 1 d . . .
O8 O 1.60609(19) 1.22826(16) 0.32456(10) 0.0363(6) Uani 1 1 d . . .
O9 O 1.37999(19) 0.58925(18) 0.41552(9) 0.0334(6) Uani 1 1 d . . .
O10 O 1.24080(18) 0.59145(19) 0.37303(9) 0.0344(6) Uani 1 1 d . . .
O11 O 1.3651(2) 0.5835(2) 0.61641(10) 0.0503(8) Uani 1 1 d . . .
O12 O 1.2308(2) 0.5466(2) 0.64894(10) 0.0419(7) Uani 1 1 d . . .
O13 O 1.37273(18) 1.04777(16) 0.21973(10) 0.0314(6) Uani 1 1 d . . .
O14 O 1.25960(19) 0.98484(16) 0.26360(9) 0.0323(6) Uani 1 1 d . . .
O15 O 1.48771(18) 1.37843(16) 0.28716(10) 0.0321(6) Uani 1 1 d . . .
O16 O 1.3815(2) 1.48055(17) 0.31565(11) 0.0424(7) Uani 1 1 d . . .
OW1 O 1.52677(18) 0.64096(18) 0.34710(10) 0.0356(6) Uani 1 1 d . . .
OW2 O 0.8239(16) 0.3795(16) 0.1542(11) 0.673(18) Uani 1 1 d D . .
OW3 O 0.9878(4) 0.4292(4) 0.3501(2) 0.136(2) Uani 1 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
Zn 0.0275(3) 0.0417(2) 0.0294(2) -0.00147(19) -0.00788(18) -0.00397(18)
Y1 0.02721(19) 0.01690(15) 0.01823(15) -0.00215(12) 0.00008(13) -0.00178(12)
Y2 0.02909(19) 0.01589(14) 0.01790(15) -0.00028(12) -0.00113(13) 0.00132(13)
C1 0.027(2) 0.0288(18) 0.0254(17) -0.0019(15) -0.0027(15) 0.0002(14)
C2 0.040(2) 0.0319(19) 0.036(2) 0.0070(16) -0.0106(18) -0.0032(17)
C3 0.055(3) 0.032(2) 0.053(3) 0.0090(19) -0.017(2) -0.0131(19)
C4 0.044(3) 0.035(2) 0.045(2) -0.0044(18) -0.018(2) -0.0069(18)
C5 0.029(2) 0.0354(19) 0.0288(18) -0.0025(16) -0.0056(16) 0.0027(16)
C6 0.027(2) 0.0279(18) 0.0313(19) 0.0016(15) -0.0012(16) -0.0008(14)
C7 0.026(2) 0.036(2) 0.0255(18) -0.0016(16) -0.0019(15) 0.0025(15)
C8 0.033(2) 0.052(3) 0.034(2) -0.0010(19) -0.0068(18) 0.0052(19)
C9 0.028(2) 0.0202(16) 0.0222(17) 0.0000(13) -0.0007(14) -0.0001(13)
C10 0.056(3) 0.0306(19) 0.0268(19) -0.0045(16) 0.0129(18) -0.0092(18)
C11 0.067(3) 0.040(2) 0.032(2) -0.0156(18) 0.023(2) -0.018(2)
C12 0.042(2) 0.0261(18) 0.036(2) -0.0107(16) 0.0102(18) -0.0094(16)
C13 0.029(2) 0.0197(15) 0.0205(16) 0.0010(13) -0.0018(14) -0.0013(13)
C14 0.028(2) 0.0223(16) 0.0180(16) -0.0012(13) -0.0019(14) -0.0018(13)
C15 0.027(2) 0.0246(17) 0.0252(18) 0.0089(14) -0.0011(15) 0.0005(14)
C16 0.033(2) 0.0168(15) 0.0260(17) -0.0009(14) -0.0003(15) -0.0014(14)
C17 0.035(2) 0.0282(17) 0.0237(18) -0.0024(15) 0.0030(16) -0.0071(15)
C18 0.039(2) 0.041(2) 0.0245(18) -0.0003(16) 0.0089(17) -0.0105(18)
C19 0.030(2) 0.049(2) 0.037(2) -0.0016(19) -0.0004(18) -0.0148(18)
C20 0.034(2) 0.045(2) 0.0226(18) -0.0039(16) -0.0008(16) -0.0072(17)
C21 0.032(2) 0.0248(17) 0.0233(17) -0.0004(14) 0.0036(15) -0.0029(15)
C22 0.034(2) 0.0278(17) 0.0240(18) -0.0007(14) 0.0001(16) -0.0083(15)
C23 0.043(3) 0.0288(18) 0.0215(18) 0.0007(15) -0.0012(17) -0.0044(16)
C24 0.037(2) 0.0208(16) 0.0203(17) -0.0020(14) 0.0012(16) -0.0016(15)
C25 0.029(2) 0.0218(16) 0.0267(18) -0.0020(14) 0.0034(15) 0.0011(14)
C26 0.034(2) 0.0292(18) 0.050(2) -0.0075(18) 0.0127(19) -0.0087(16)
C27 0.030(2) 0.037(2) 0.070(3) -0.011(2) 0.017(2) -0.0009(17)
C28 0.034(2) 0.0223(17) 0.054(2) -0.0100(17) 0.0105(19) 0.0036(15)
C29 0.030(2) 0.0197(16) 0.0271(18) 0.0009(14) 0.0041(15) 0.0006(14)
C30 0.026(2) 0.0227(16) 0.0244(17) -0.0016(14) 0.0047(15) 0.0015(14)
C31 0.031(2) 0.0195(16) 0.0235(17) -0.0012(14) -0.0032(15) 0.0007(14)
C32 0.034(2) 0.0190(16) 0.0230(17) 0.0036(14) 0.0015(15) -0.0009(14)
C33 0.042(3) 0.040(2) 0.045(2) 0.0003(19) 0.000(2) 0.0008(19)
C34 0.052(3) 0.043(2) 0.059(3) -0.001(2) 0.013(2) 0.004(2)
C35 0.041(3) 0.059(3) 0.085(4) 0.014(3) 0.016(3) 0.018(2)
C36 0.029(3) 0.067(3) 0.069(3) 0.029(3) -0.004(2) 0.007(2)
C37 0.029(2) 0.048(2) 0.043(2) 0.0167(19) -0.0069(19) -0.0047(18)
C38 0.029(2) 0.068(3) 0.043(2) 0.009(2) -0.0151(19) -0.011(2)
C39 0.049(3) 0.042(2) 0.076(3) 0.001(2) -0.013(3) 0.002(2)
C40 0.061(4) 0.039(3) 0.142(6) 0.004(3) -0.020(4) 0.003(2)
C41 0.058(4) 0.044(3) 0.154(7) -0.037(4) -0.021(4) 0.006(3)
C42 0.044(3) 0.066(3) 0.094(4) -0.043(3) -0.007(3) 0.006(3)
C43 0.025(2) 0.067(3) 0.055(3) -0.031(2) 0.000(2) -0.001(2)
C44 0.047(3) 0.100(4) 0.030(2) -0.020(2) -0.002(2) -0.014(3)
C45 0.036(3) 0.075(3) 0.053(3) 0.009(2) -0.001(2) -0.011(2)
C46 0.040(3) 0.098(4) 0.069(4) 0.010(3) 0.006(3) -0.024(3)
C47 0.062(4) 0.097(4) 0.070(4) 0.017(3) 0.014(3) -0.030(3)
C48 0.079(4) 0.082(4) 0.041(3) 0.018(3) -0.001(3) -0.025(3)
C49 0.043(3) 0.061(3) 0.040(2) 0.006(2) -0.003(2) -0.014(2)
C50 0.044(3) 0.096(4) 0.040(3) 0.023(3) -0.010(2) -0.008(3)
N1 0.0282(19) 0.0424(18) 0.0375(18) 0.0046(15) -0.0023(15) -0.0008(14)
N2 0.039(2) 0.0432(19) 0.048(2) -0.0130(17) -0.0088(17) 0.0006(16)
N3 0.033(2) 0.051(2) 0.0375(18) 0.0013(16) -0.0010(15) -0.0074(16)
N4 0.035(2) 0.068(2) 0.0307(18) 0.0004(17) -0.0073(15) -0.0108(17)
O1 0.0391(17) 0.0552(17) 0.0324(14) 0.0119(13) -0.0135(13) -0.0108(13)
O2 0.0350(17) 0.0315(14) 0.0468(16) 0.0029(12) -0.0123(13) -0.0070(11)
O3 0.049(2) 0.0588(18) 0.0416(16) -0.0019(14) -0.0231(15) -0.0037(15)
O4 0.090(3) 0.0493(19) 0.058(2) 0.0138(16) -0.0385(19) -0.0046(18)
O5 0.0346(15) 0.0234(11) 0.0204(12) -0.0024(10) -0.0027(10) -0.0035(10)
O6 0.078(2) 0.0221(12) 0.0259(13) -0.0026(11) 0.0161(14) -0.0138(13)
O7 0.057(2) 0.0404(15) 0.0286(14) 0.0026(12) 0.0117(13) -0.0132(13)
O8 0.0490(18) 0.0235(12) 0.0354(14) 0.0094(11) -0.0076(13) -0.0117(11)
O9 0.0322(16) 0.0393(14) 0.0285(13) 0.0047(11) -0.0002(11) -0.0111(12)
O10 0.0309(16) 0.0480(15) 0.0243(13) 0.0079(11) 0.0016(11) 0.0024(12)
O11 0.053(2) 0.074(2) 0.0241(14) -0.0073(14) 0.0036(13) -0.0314(16)
O12 0.0430(18) 0.0589(18) 0.0239(13) -0.0075(12) 0.0018(13) -0.0106(14)
O13 0.0351(16) 0.0212(12) 0.0389(15) -0.0034(10) 0.0106(12) -0.0006(10)
O14 0.0439(17) 0.0217(12) 0.0321(14) -0.0032(10) 0.0095(12) -0.0058(11)
O15 0.0303(16) 0.0269(12) 0.0391(14) 0.0004(11) 0.0024(12) -0.0050(11)
O16 0.054(2) 0.0175(12) 0.0569(18) -0.0078(12) 0.0152(15) -0.0052(11)
OW1 0.0276(15) 0.0445(15) 0.0345(14) -0.0074(12) 0.0014(11) -0.0050(11)
OW2 0.69(5) 0.64(4) 0.71(4) 0.07(3) 0.13(4) -0.13(3)
OW3 0.102(4) 0.099(3) 0.212(6) -0.034(4) 0.044(4) -0.023(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
Zn O3 1.953(3) . ?
Zn N1 2.057(3) . ?
Zn N3 2.062(3) . ?
Zn N2 2.092(3) . ?
Zn N4 2.291(3) . ?
Y1 O16 2.226(2) 1_545 ?
Y1 O1 2.243(3) . ?
Y1 O7 2.303(2) 2_845 ?
Y1 O10 2.326(3) . ?
Y1 O6 2.387(2) . ?
Y1 OW1 2.394(3) . ?
Y1 O9 2.491(2) . ?
Y1 O5 2.544(2) . ?
Y1 C24 2.763(3) . ?
Y1 C16 2.825(3) . ?
Y2 O2 2.295(3) . ?
Y2 O8 2.295(2) 2_845 ?
Y2 O15 2.323(3) 2_845 ?
Y2 O5 2.375(2) . ?
Y2 O13 2.377(2) . ?
Y2 O11 2.403(3) 4_575 ?
Y2 O12 2.418(3) 4_575 ?
Y2 O14 2.448(2) . ?
Y2 C23 2.771(4) 4_575 ?
Y2 C31 2.785(3) . ?
C1 C6 1.381(5) . ?
C1 C2 1.390(5) . ?
C1 C7 1.506(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C8 1.520(5) . ?
C6 H6 0.9300 . ?
C7 O2 1.244(4) . ?
C7 O1 1.255(4) . ?
C8 O4 1.226(5) . ?
C8 O3 1.272(5) . ?
C9 C14 1.382(4) . ?
C9 C10 1.386(5) . ?
C9 C16 1.499(4) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(4) . ?
C13 C15 1.509(4) . ?
C14 H14 0.9300 . ?
C15 O7 1.249(4) . ?
C15 O8 1.253(4) . ?
C16 O6 1.253(4) . ?
C16 O5 1.275(4) . ?
C17 C22 1.390(5) . ?
C17 C18 1.395(5) . ?
C17 C23 1.493(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C24 1.495(5) . ?
C22 H22 0.9300 . ?
C23 O12 1.252(4) . ?
C23 O11 1.262(5) . ?
C23 Y2 2.771(4) 4_576 ?
C24 O9 1.258(4) . ?
C24 O10 1.268(4) . ?
C25 C26 1.377(5) . ?
C25 C30 1.387(5) . ?
C25 C31 1.497(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 C32 1.509(5) . ?
C30 H30 0.9300 . ?
C31 O14 1.245(4) . ?
C31 O13 1.279(4) . ?
C32 O16 1.248(4) . ?
C32 O15 1.249(4) . ?
C33 N1 1.342(5) . ?
C33 C34 1.364(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(6) . ?
C36 H36 0.9300 . ?
C37 N1 1.347(5) . ?
C37 C38 1.522(6) . ?
C38 N4 1.468(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N2 1.345(6) . ?
C39 C40 1.376(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.370(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(6) . ?
C42 H42 0.9300 . ?
C43 N2 1.345(5) . ?
C43 C44 1.505(7) . ?
C44 N4 1.466(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N3 1.340(5) . ?
C45 C46 1.364(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.366(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.372(6) . ?
C48 H48 0.9300 . ?
C49 N3 1.347(5) . ?
C49 C50 1.511(6) . ?
C50 N4 1.454(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O7 Y1 2.303(2) 2_855 ?
O8 Y2 2.295(2) 2_855 ?
O11 Y2 2.403(3) 4_576 ?
O12 Y2 2.418(3) 4_576 ?
O15 Y2 2.323(3) 2_855 ?
O16 Y1 2.226(2) 1_565 ?

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
O3 Zn N1 108.36(13) . . ?
O3 Zn N3 109.85(14) . . ?
N1 Zn N3 116.67(13) . . ?
O3 Zn N2 91.07(13) . . ?
N1 Zn N2 108.81(13) . . ?
N3 Zn N2 118.79(14) . . ?
O3 Zn N4 166.91(13) . . ?
N1 Zn N4 77.60(13) . . ?
N3 Zn N4 76.30(13) . . ?
N2 Zn N4 75.90(13) . . ?
O16 Y1 O1 100.92(11) 1_545 . ?
O16 Y1 O7 76.84(9) 1_545 2_845 ?
O1 Y1 O7 81.73(10) . 2_845 ?
O16 Y1 O10 80.98(9) 1_545 . ?
O1 Y1 O10 74.52(9) . . ?
O7 Y1 O10 143.59(10) 2_845 . ?
O16 Y1 O6 148.35(10) 1_545 . ?
O1 Y1 O6 101.90(10) . . ?
O7 Y1 O6 128.05(9) 2_845 . ?
O10 Y1 O6 84.29(9) . . ?
O16 Y1 OW1 83.74(10) 1_545 . ?
O1 Y1 OW1 159.27(9) . . ?
O7 Y1 OW1 79.69(10) 2_845 . ?
O10 Y1 OW1 126.20(9) . . ?
O6 Y1 OW1 82.64(10) . . ?
O16 Y1 O9 76.86(9) 1_545 . ?
O1 Y1 O9 128.61(9) . . ?
O7 Y1 O9 143.08(9) 2_845 . ?
O10 Y1 O9 54.24(9) . . ?
O6 Y1 O9 71.80(8) . . ?
OW1 Y1 O9 72.10(9) . . ?
O16 Y1 O5 153.18(9) 1_545 . ?
O1 Y1 O5 82.35(9) . . ?
O7 Y1 O5 77.34(8) 2_845 . ?
O10 Y1 O5 125.01(8) . . ?
O6 Y1 O5 52.55(7) . . ?
OW1 Y1 O5 84.67(8) . . ?
O9 Y1 O5 121.94(7) . . ?
O16 Y1 C24 77.32(10) 1_545 . ?
O1 Y1 C24 101.63(11) . . ?
O7 Y1 C24 154.10(9) 2_845 . ?
O10 Y1 C24 27.16(10) . . ?
O6 Y1 C24 76.82(9) . . ?
OW1 Y1 C24 99.10(10) . . ?
O9 Y1 C24 27.08(9) . . ?
O5 Y1 C24 128.49(8) . . ?
O16 Y1 C16 163.18(11) 1_545 . ?
O1 Y1 C16 95.52(10) . . ?
O7 Y1 C16 102.29(10) 2_845 . ?
O10 Y1 C16 107.07(10) . . ?
O6 Y1 C16 26.12(9) . . ?
OW1 Y1 C16 79.60(9) . . ?
O9 Y1 C16 95.64(9) . . ?
O5 Y1 C16 26.82(8) . . ?
C24 Y1 C16 102.92(9) . . ?
O2 Y2 O8 76.32(10) . 2_845 ?
O2 Y2 O15 145.51(9) . 2_845 ?
O8 Y2 O15 74.24(9) 2_845 2_845 ?
O2 Y2 O5 86.09(9) . . ?
O8 Y2 O5 87.83(8) 2_845 . ?
O15 Y2 O5 75.29(9) 2_845 . ?
O2 Y2 O13 131.47(9) . . ?
O8 Y2 O13 150.91(9) 2_845 . ?
O15 Y2 O13 81.21(8) 2_845 . ?
O5 Y2 O13 100.94(8) . . ?
O2 Y2 O11 107.34(11) . 4_575 ?
O8 Y2 O11 79.13(9) 2_845 4_575 ?
O15 Y2 O11 84.34(10) 2_845 4_575 ?
O5 Y2 O11 158.21(9) . 4_575 ?
O13 Y2 O11 83.21(10) . 4_575 ?
O2 Y2 O12 74.44(9) . 4_575 ?
O8 Y2 O12 111.17(9) 2_845 4_575 ?
O15 Y2 O12 133.52(9) 2_845 4_575 ?
O5 Y2 O12 147.97(9) . 4_575 ?
O13 Y2 O12 75.21(9) . 4_575 ?
O11 Y2 O12 53.81(9) 4_575 4_575 ?
O2 Y2 O14 82.01(9) . . ?
O8 Y2 O14 154.72(9) 2_845 . ?
O15 Y2 O14 120.68(9) 2_845 . ?
O5 Y2 O14 77.76(8) . . ?
O13 Y2 O14 53.77(8) . . ?
O11 Y2 O14 120.30(9) 4_575 . ?
O12 Y2 O14 74.58(9) 4_575 . ?
O2 Y2 C23 89.73(11) . 4_575 ?
O8 Y2 C23 94.43(9) 2_845 4_575 ?
O15 Y2 C23 109.99(11) 2_845 4_575 ?
O5 Y2 C23 174.64(11) . 4_575 ?
O13 Y2 C23 79.37(9) . 4_575 ?
O11 Y2 C23 27.05(10) 4_575 4_575 ?
O12 Y2 C23 26.84(10) 4_575 4_575 ?
O14 Y2 C23 98.36(10) . 4_575 ?
O2 Y2 C31 106.35(10) . . ?
O8 Y2 C31 176.47(10) 2_845 . ?
O15 Y2 C31 102.49(9) 2_845 . ?
O5 Y2 C31 90.04(9) . . ?
O13 Y2 C31 27.25(9) . . ?
O11 Y2 C31 102.03(10) 4_575 . ?
O12 Y2 C31 71.99(9) 4_575 . ?
O14 Y2 C31 26.55(9) . . ?
C23 Y2 C31 87.93(10) 4_575 . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 120.0(3) . . ?
C2 C1 C7 120.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8 120.0(3) . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 124.5(3) . . ?
O2 C7 C1 118.6(3) . . ?
O1 C7 C1 116.8(3) . . ?
O4 C8 O3 124.7(4) . . ?
O4 C8 C5 119.7(4) . . ?
O3 C8 C5 115.7(4) . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C16 121.0(3) . . ?
C10 C9 C16 119.3(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C15 120.0(3) . . ?
C14 C13 C15 120.2(3) . . ?
C9 C14 C13 120.3(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O7 C15 O8 124.8(3) . . ?
O7 C15 C13 117.8(3) . . ?
O8 C15 C13 117.3(3) . . ?
O6 C16 O5 119.9(3) . . ?
O6 C16 C9 119.3(3) . . ?
O5 C16 C9 120.7(3) . . ?
O6 C16 Y1 57.03(16) . . ?
O5 C16 Y1 64.23(15) . . ?
C9 C16 Y1 165.4(2) . . ?
C22 C17 C18 119.1(3) . . ?
C22 C17 C23 120.3(3) . . ?
C18 C17 C23 120.5(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 C24 119.9(3) . . ?
C22 C21 C24 120.2(3) . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O12 C23 O11 120.4(3) . . ?
O12 C23 C17 119.5(3) . . ?
O11 C23 C17 120.1(3) . . ?
O12 C23 Y2 60.66(19) . 4_576 ?
O11 C23 Y2 60.01(18) . 4_576 ?
C17 C23 Y2 173.8(2) . 4_576 ?
O9 C24 O10 121.2(3) . . ?
O9 C24 C21 121.0(3) . . ?
O10 C24 C21 117.8(3) . . ?
O9 C24 Y1 64.33(18) . . ?
O10 C24 Y1 56.84(17) . . ?
C21 C24 Y1 174.6(3) . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 C31 120.0(3) . . ?
C30 C25 C31 120.5(3) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C32 120.9(3) . . ?
C28 C29 C32 119.9(3) . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
O14 C31 O13 119.7(3) . . ?
O14 C31 C25 121.7(3) . . ?
O13 C31 C25 118.6(3) . . ?
O14 C31 Y2 61.47(17) . . ?
O13 C31 Y2 58.35(15) . . ?
C25 C31 Y2 175.5(2) . . ?
O16 C32 O15 124.3(3) . . ?
O16 C32 C29 116.6(3) . . ?
O15 C32 C29 119.1(3) . . ?
N1 C33 C34 122.7(4) . . ?
N1 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N1 C37 C36 121.9(4) . . ?
N1 C37 C38 116.6(4) . . ?
C36 C37 C38 121.5(4) . . ?
N4 C38 C37 111.1(3) . . ?
N4 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
N4 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N2 C39 C40 122.7(5) . . ?
N2 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 118.1(6) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.1(5) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
N2 C43 C42 121.5(5) . . ?
N2 C43 C44 116.0(4) . . ?
C42 C43 C44 122.5(4) . . ?
N4 C44 C43 110.8(3) . . ?
N4 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N3 C45 C46 123.1(5) . . ?
N3 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 118.3(5) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
N3 C49 C48 121.6(4) . . ?
N3 C49 C50 115.9(4) . . ?
C48 C49 C50 122.5(4) . . ?
N4 C50 C49 110.9(4) . . ?
N4 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C33 N1 C37 118.3(4) . . ?
C33 N1 Zn 123.4(3) . . ?
C37 N1 Zn 118.3(3) . . ?
C39 N2 C43 118.5(4) . . ?
C39 N2 Zn 124.0(3) . . ?
C43 N2 Zn 117.5(3) . . ?
C45 N3 C49 117.5(4) . . ?
C45 N3 Zn 123.5(3) . . ?
C49 N3 Zn 119.0(3) . . ?
C50 N4 C44 113.2(4) . . ?
C50 N4 C38 113.0(4) . . ?
C44 N4 C38 113.1(3) . . ?
C50 N4 Zn 106.4(3) . . ?
C44 N4 Zn 104.5(3) . . ?
C38 N4 Zn 105.8(2) . . ?
C7 O1 Y1 146.0(3) . . ?
C7 O2 Y2 139.4(2) . . ?
C8 O3 Zn 125.7(3) . . ?
C16 O5 Y2 141.1(2) . . ?
C16 O5 Y1 88.95(18) . . ?
Y2 O5 Y1 122.74(9) . . ?
C16 O6 Y1 96.85(19) . . ?
C15 O7 Y1 148.8(2) . 2_855 ?
C15 O8 Y2 137.0(2) . 2_855 ?
C24 O9 Y1 88.6(2) . . ?
C24 O10 Y1 96.0(2) . . ?
C23 O11 Y2 92.9(2) . 4_576 ?
C23 O12 Y2 92.5(2) . 4_576 ?
C31 O13 Y2 94.40(18) . . ?
C31 O14 Y2 92.0(2) . . ?
C32 O15 Y2 159.7(2) . 2_855 ?
C32 O16 Y1 159.1(2) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.9(6) . . . . ?
C7 C1 C2 C3 -176.1(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C3 C4 C5 C8 -176.2(4) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C7 C1 C6 C5 176.8(3) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C8 C5 C6 C1 177.7(3) . . . . ?
C6 C1 C7 O2 0.6(5) . . . . ?
C2 C1 C7 O2 178.6(4) . . . . ?
C6 C1 C7 O1 -178.7(3) . . . . ?
C2 C1 C7 O1 -0.7(5) . . . . ?
C4 C5 C8 O4 165.6(4) . . . . ?
C6 C5 C8 O4 -12.9(6) . . . . ?
C4 C5 C8 O3 -13.4(6) . . . . ?
C6 C5 C8 O3 168.1(4) . . . . ?
C14 C9 C10 C11 1.1(6) . . . . ?
C16 C9 C10 C11 179.7(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 -1.9(7) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C15 -179.9(4) . . . . ?
C10 C9 C14 C13 -1.7(5) . . . . ?
C16 C9 C14 C13 179.7(3) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C15 C13 C14 C9 -178.3(3) . . . . ?
C12 C13 C15 O7 -173.3(4) . . . . ?
C14 C13 C15 O7 5.5(5) . . . . ?
C12 C13 C15 O8 6.0(5) . . . . ?
C14 C13 C15 O8 -175.2(3) . . . . ?
C14 C9 C16 O6 165.5(3) . . . . ?
C10 C9 C16 O6 -13.1(5) . . . . ?
C14 C9 C16 O5 -11.8(5) . . . . ?
C10 C9 C16 O5 169.6(3) . . . . ?
C14 C9 C16 Y1 94.2(10) . . . . ?
C10 C9 C16 Y1 -84.3(10) . . . . ?
O16 Y1 C16 O6 -86.3(4) 1_545 . . . ?
O1 Y1 C16 O6 105.9(2) . . . . ?
O7 Y1 C16 O6 -171.4(2) 2_845 . . . ?
O10 Y1 C16 O6 30.4(3) . . . . ?
OW1 Y1 C16 O6 -94.5(2) . . . . ?
O9 Y1 C16 O6 -23.9(2) . . . . ?
O5 Y1 C16 O6 166.7(4) . . . . ?
C24 Y1 C16 O6 2.6(3) . . . . ?
O16 Y1 C16 O5 107.0(4) 1_545 . . . ?
O1 Y1 C16 O5 -60.8(2) . . . . ?
O7 Y1 C16 O5 21.9(2) 2_845 . . . ?
O10 Y1 C16 O5 -136.29(19) . . . . ?
O6 Y1 C16 O5 -166.7(4) . . . . ?
OW1 Y1 C16 O5 98.8(2) . . . . ?
O9 Y1 C16 O5 169.4(2) . . . . ?
C24 Y1 C16 O5 -164.1(2) . . . . ?
O16 Y1 C16 C9 -6.5(12) 1_545 . . . ?
O1 Y1 C16 C9 -174.3(9) . . . . ?
O7 Y1 C16 C9 -91.6(9) 2_845 . . . ?
O10 Y1 C16 C9 110.2(9) . . . . ?
O6 Y1 C16 C9 79.8(9) . . . . ?
OW1 Y1 C16 C9 -14.7(9) . . . . ?
O9 Y1 C16 C9 55.9(10) . . . . ?
O5 Y1 C16 C9 -113.5(10) . . . . ?
C24 Y1 C16 C9 82.4(10) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C23 C17 C18 C19 176.5(4) . . . . ?
C17 C18 C19 C20 -3.8(6) . . . . ?
C18 C19 C20 C21 3.9(6) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C19 C20 C21 C24 -179.0(3) . . . . ?
C20 C21 C22 C17 -2.9(5) . . . . ?
C24 C21 C22 C17 175.6(3) . . . . ?
C18 C17 C22 C21 3.0(5) . . . . ?
C23 C17 C22 C21 -173.2(3) . . . . ?
C22 C17 C23 O12 164.9(3) . . . . ?
C18 C17 C23 O12 -11.2(5) . . . . ?
C22 C17 C23 O11 -13.9(5) . . . . ?
C18 C17 C23 O11 170.1(4) . . . . ?
C22 C17 C23 Y2 75(3) . . . 4_576 ?
C18 C17 C23 Y2 -101(3) . . . 4_576 ?
C20 C21 C24 O9 -157.4(3) . . . . ?
C22 C21 C24 O9 24.1(5) . . . . ?
C20 C21 C24 O10 23.4(5) . . . . ?
C22 C21 C24 O10 -155.2(3) . . . . ?
C20 C21 C24 Y1 22(3) . . . . ?
C22 C21 C24 Y1 -156(2) . . . . ?
O16 Y1 C24 O9 85.9(2) 1_545 . . . ?
O1 Y1 C24 O9 -175.39(19) . . . . ?
O7 Y1 C24 O9 89.6(3) 2_845 . . . ?
O10 Y1 C24 O9 -179.2(3) . . . . ?
O6 Y1 C24 O9 -75.7(2) . . . . ?
OW1 Y1 C24 O9 4.5(2) . . . . ?
O5 Y1 C24 O9 -86.0(2) . . . . ?
C16 Y1 C24 O9 -76.9(2) . . . . ?
O16 Y1 C24 O10 -95.0(2) 1_545 . . . ?
O1 Y1 C24 O10 3.8(2) . . . . ?
O7 Y1 C24 O10 -91.3(3) 2_845 . . . ?
O6 Y1 C24 O10 103.4(2) . . . . ?
OW1 Y1 C24 O10 -176.39(19) . . . . ?
O9 Y1 C24 O10 179.2(3) . . . . ?
O5 Y1 C24 O10 93.2(2) . . . . ?
C16 Y1 C24 O10 102.3(2) . . . . ?
O16 Y1 C24 C21 -94(2) 1_545 . . . ?
O1 Y1 C24 C21 5(2) . . . . ?
O7 Y1 C24 C21 -90(2) 2_845 . . . ?
O10 Y1 C24 C21 1(2) . . . . ?
O6 Y1 C24 C21 105(2) . . . . ?
OW1 Y1 C24 C21 -175(2) . . . . ?
O9 Y1 C24 C21 -180(100) . . . . ?
O5 Y1 C24 C21 94(2) . . . . ?
C16 Y1 C24 C21 104(2) . . . . ?
C30 C25 C26 C27 2.3(6) . . . . ?
C31 C25 C26 C27 -179.2(4) . . . . ?
C25 C26 C27 C28 -4.6(7) . . . . ?
C26 C27 C28 C29 2.8(7) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
C27 C28 C29 C32 -175.7(4) . . . . ?
C28 C29 C30 C25 -3.6(5) . . . . ?
C32 C29 C30 C25 173.4(3) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
C31 C25 C30 C29 -176.7(3) . . . . ?
C26 C25 C31 O14 -22.5(5) . . . . ?
C30 C25 C31 O14 156.0(3) . . . . ?
C26 C25 C31 O13 157.7(3) . . . . ?
C30 C25 C31 O13 -23.8(5) . . . . ?
C26 C25 C31 Y2 111(3) . . . . ?
C30 C25 C31 Y2 -70(3) . . . . ?
O2 Y2 C31 O14 24.3(2) . . . . ?
O8 Y2 C31 O14 -114.5(16) 2_845 . . . ?
O15 Y2 C31 O14 -136.5(2) 2_845 . . . ?
O5 Y2 C31 O14 -61.6(2) . . . . ?
O13 Y2 C31 O14 -176.0(3) . . . . ?
O11 Y2 C31 O14 136.7(2) 4_575 . . . ?
O12 Y2 C31 O14 91.4(2) 4_575 . . . ?
C23 Y2 C31 O14 113.4(2) 4_575 . . . ?
O2 Y2 C31 O13 -159.66(19) . . . . ?
O8 Y2 C31 O13 61.5(16) 2_845 . . . ?
O15 Y2 C31 O13 39.5(2) 2_845 . . . ?
O5 Y2 C31 O13 114.4(2) . . . . ?
O11 Y2 C31 O13 -47.3(2) 4_575 . . . ?
O12 Y2 C31 O13 -92.6(2) 4_575 . . . ?
O14 Y2 C31 O13 176.0(3) . . . . ?
C23 Y2 C31 O13 -70.6(2) 4_575 . . . ?
O2 Y2 C31 C25 -111(3) . . . . ?
O8 Y2 C31 C25 110(3) 2_845 . . . ?
O15 Y2 C31 C25 88(3) 2_845 . . . ?
O5 Y2 C31 C25 163(3) . . . . ?
O13 Y2 C31 C25 49(3) . . . . ?
O11 Y2 C31 C25 1(3) 4_575 . . . ?
O12 Y2 C31 C25 -44(3) 4_575 . . . ?
O14 Y2 C31 C25 -135(3) . . . . ?
C23 Y2 C31 C25 -22(3) 4_575 . . . ?
C30 C29 C32 O16 -179.5(3) . . . . ?
C28 C29 C32 O16 -2.6(5) . . . . ?
C30 C29 C32 O15 -2.3(5) . . . . ?
C28 C29 C32 O15 174.6(3) . . . . ?
N1 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C36 1.2(7) . . . . ?
C34 C35 C36 C37 -0.8(7) . . . . ?
C35 C36 C37 N1 -0.6(6) . . . . ?
C35 C36 C37 C38 177.1(4) . . . . ?
N1 C37 C38 N4 -28.1(5) . . . . ?
C36 C37 C38 N4 154.1(4) . . . . ?
N2 C39 C40 C41 2.9(8) . . . . ?
C39 C40 C41 C42 -2.1(9) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C41 C42 C43 N2 4.1(7) . . . . ?
C41 C42 C43 C44 -176.7(5) . . . . ?
N2 C43 C44 N4 -29.3(6) . . . . ?
C42 C43 C44 N4 151.4(4) . . . . ?
N3 C45 C46 C47 0.2(9) . . . . ?
C45 C46 C47 C48 -0.7(9) . . . . ?
C46 C47 C48 C49 1.3(9) . . . . ?
C47 C48 C49 N3 -1.5(8) . . . . ?
C47 C48 C49 C50 175.7(5) . . . . ?
N3 C49 C50 N4 -28.3(6) . . . . ?
C48 C49 C50 N4 154.3(5) . . . . ?
C34 C33 N1 C37 -1.2(6) . . . . ?
C34 C33 N1 Zn 178.5(3) . . . . ?
C36 C37 N1 C33 1.6(6) . . . . ?
C38 C37 N1 C33 -176.2(3) . . . . ?
C36 C37 N1 Zn -178.1(3) . . . . ?
C38 C37 N1 Zn 4.0(4) . . . . ?
O3 Zn N1 C33 24.7(3) . . . . ?
N3 Zn N1 C33 -99.9(3) . . . . ?
N2 Zn N1 C33 122.3(3) . . . . ?
N4 Zn N1 C33 -167.4(3) . . . . ?
O3 Zn N1 C37 -155.6(3) . . . . ?
N3 Zn N1 C37 79.8(3) . . . . ?
N2 Zn N1 C37 -57.9(3) . . . . ?
N4 Zn N1 C37 12.3(3) . . . . ?
C40 C39 N2 C43 -0.1(7) . . . . ?
C40 C39 N2 Zn 178.1(4) . . . . ?
C42 C43 N2 C39 -3.4(6) . . . . ?
C44 C43 N2 C39 177.2(4) . . . . ?
C42 C43 N2 Zn 178.2(3) . . . . ?
C44 C43 N2 Zn -1.1(5) . . . . ?
O3 Zn N2 C39 21.7(4) . . . . ?
N1 Zn N2 C39 -88.1(4) . . . . ?
N3 Zn N2 C39 135.2(4) . . . . ?
N4 Zn N2 C39 -159.5(4) . . . . ?
O3 Zn N2 C43 -160.1(3) . . . . ?
N1 Zn N2 C43 90.1(3) . . . . ?
N3 Zn N2 C43 -46.6(3) . . . . ?
N4 Zn N2 C43 18.8(3) . . . . ?
C46 C45 N3 C49 -0.3(7) . . . . ?
C46 C45 N3 Zn -179.8(4) . . . . ?
C48 C49 N3 C45 1.0(7) . . . . ?
C50 C49 N3 C45 -176.4(4) . . . . ?
C48 C49 N3 Zn -179.5(4) . . . . ?
C50 C49 N3 Zn 3.1(5) . . . . ?
O3 Zn N3 C45 0.8(4) . . . . ?
N1 Zn N3 C45 124.6(4) . . . . ?
N2 Zn N3 C45 -102.0(4) . . . . ?
N4 Zn N3 C45 -167.1(4) . . . . ?
O3 Zn N3 C49 -178.6(3) . . . . ?
N1 Zn N3 C49 -54.8(4) . . . . ?
N2 Zn N3 C49 78.6(4) . . . . ?
N4 Zn N3 C49 13.5(3) . . . . ?
C49 C50 N4 C44 -78.3(5) . . . . ?
C49 C50 N4 C38 151.5(4) . . . . ?
C49 C50 N4 Zn 35.9(5) . . . . ?
C43 C44 N4 C50 156.0(4) . . . . ?
C43 C44 N4 C38 -73.9(5) . . . . ?
C43 C44 N4 Zn 40.6(4) . . . . ?
C37 C38 N4 C50 -81.6(4) . . . . ?
C37 C38 N4 C44 148.1(3) . . . . ?
C37 C38 N4 Zn 34.4(4) . . . . ?
O3 Zn N4 C50 -146.6(6) . . . . ?
N1 Zn N4 C50 94.8(3) . . . . ?
N3 Zn N4 C50 -26.9(3) . . . . ?
N2 Zn N4 C50 -151.8(3) . . . . ?
O3 Zn N4 C44 -26.6(7) . . . . ?
N1 Zn N4 C44 -145.1(3) . . . . ?
N3 Zn N4 C44 93.1(3) . . . . ?
N2 Zn N4 C44 -31.8(3) . . . . ?
O3 Zn N4 C38 93.0(6) . . . . ?
N1 Zn N4 C38 -25.6(3) . . . . ?
N3 Zn N4 C38 -147.4(3) . . . . ?
N2 Zn N4 C38 87.7(3) . . . . ?
O2 C7 O1 Y1 -32.6(7) . . . . ?
C1 C7 O1 Y1 146.7(3) . . . . ?
O16 Y1 O1 C7 -117.9(4) 1_545 . . . ?
O7 Y1 O1 C7 -43.2(4) 2_845 . . . ?
O10 Y1 O1 C7 164.7(5) . . . . ?
O6 Y1 O1 C7 84.1(5) . . . . ?
OW1 Y1 O1 C7 -16.6(6) . . . . ?
O9 Y1 O1 C7 160.2(4) . . . . ?
O5 Y1 O1 C7 35.1(4) . . . . ?
C24 Y1 O1 C7 162.9(4) . . . . ?
C16 Y1 O1 C7 58.5(5) . . . . ?
O1 C7 O2 Y2 31.1(6) . . . . ?
C1 C7 O2 Y2 -148.2(3) . . . . ?
O8 Y2 O2 C7 52.8(4) 2_845 . . . ?
O15 Y2 O2 C7 20.7(5) 2_845 . . . ?
O5 Y2 O2 C7 -36.0(4) . . . . ?
O13 Y2 O2 C7 -137.1(4) . . . . ?
O11 Y2 O2 C7 126.5(4) 4_575 . . . ?
O12 Y2 O2 C7 169.7(4) 4_575 . . . ?
O14 Y2 O2 C7 -114.1(4) . . . . ?
C23 Y2 O2 C7 147.4(4) 4_575 . . . ?
C31 Y2 O2 C7 -124.9(4) . . . . ?
O4 C8 O3 Zn -0.3(7) . . . . ?
C5 C8 O3 Zn 178.7(3) . . . . ?
N1 Zn O3 C8 -73.4(4) . . . . ?
N3 Zn O3 C8 55.1(4) . . . . ?
N2 Zn O3 C8 176.3(4) . . . . ?
N4 Zn O3 C8 171.2(5) . . . . ?
O6 C16 O5 Y2 134.2(3) . . . . ?
C9 C16 O5 Y2 -48.6(5) . . . . ?
Y1 C16 O5 Y2 147.0(3) . . . . ?
O6 C16 O5 Y1 -12.9(3) . . . . ?
C9 C16 O5 Y1 164.4(3) . . . . ?
O2 Y2 O5 C16 -101.3(4) . . . . ?
O8 Y2 O5 C16 -177.8(4) 2_845 . . . ?
O15 Y2 O5 C16 108.0(4) 2_845 . . . ?
O13 Y2 O5 C16 30.2(4) . . . . ?
O11 Y2 O5 C16 129.3(4) 4_575 . . . ?
O12 Y2 O5 C16 -49.4(4) 4_575 . . . ?
O14 Y2 O5 C16 -18.7(3) . . . . ?
C23 Y2 O5 C16 -62.6(11) 4_575 . . . ?
C31 Y2 O5 C16 5.0(4) . . . . ?
O2 Y2 O5 Y1 38.37(12) . . . . ?
O8 Y2 O5 Y1 -38.06(13) 2_845 . . . ?
O15 Y2 O5 Y1 -112.33(12) 2_845 . . . ?
O13 Y2 O5 Y1 169.89(11) . . . . ?
O11 Y2 O5 Y1 -91.0(3) 4_575 . . . ?
O12 Y2 O5 Y1 90.33(18) 4_575 . . . ?
O14 Y2 O5 Y1 121.03(13) . . . . ?
C23 Y2 O5 Y1 77.1(10) 4_575 . . . ?
C31 Y2 O5 Y1 144.76(13) . . . . ?
O16 Y1 O5 C16 -142.2(3) 1_545 . . . ?
O1 Y1 O5 C16 118.7(2) . . . . ?
O7 Y1 O5 C16 -158.1(2) 2_845 . . . ?
O10 Y1 O5 C16 53.8(2) . . . . ?
O6 Y1 O5 C16 7.3(2) . . . . ?
OW1 Y1 O5 C16 -77.5(2) . . . . ?
O9 Y1 O5 C16 -12.4(2) . . . . ?
C24 Y1 O5 C16 19.9(2) . . . . ?
O16 Y1 O5 Y2 61.8(3) 1_545 . . . ?
O1 Y1 O5 Y2 -37.30(12) . . . . ?
O7 Y1 O5 Y2 45.89(12) 2_845 . . . ?
O10 Y1 O5 Y2 -102.29(13) . . . . ?
O6 Y1 O5 Y2 -148.70(17) . . . . ?
OW1 Y1 O5 Y2 126.50(12) . . . . ?
O9 Y1 O5 Y2 -168.46(10) . . . . ?
C24 Y1 O5 Y2 -136.10(13) . . . . ?
C16 Y1 O5 Y2 -156.0(3) . . . . ?
O5 C16 O6 Y1 13.9(4) . . . . ?
C9 C16 O6 Y1 -163.5(3) . . . . ?
O16 Y1 O6 C16 146.6(2) 1_545 . . . ?
O1 Y1 O6 C16 -78.1(2) . . . . ?
O7 Y1 O6 C16 10.7(3) 2_845 . . . ?
O10 Y1 O6 C16 -150.9(2) . . . . ?
OW1 Y1 O6 C16 81.4(2) . . . . ?
O9 Y1 O6 C16 154.9(3) . . . . ?
O5 Y1 O6 C16 -7.5(2) . . . . ?
C24 Y1 O6 C16 -177.4(3) . . . . ?
O8 C15 O7 Y1 9.2(8) . . . 2_855 ?
C13 C15 O7 Y1 -171.6(3) . . . 2_855 ?
O7 C15 O8 Y2 23.5(6) . . . 2_855 ?
C13 C15 O8 Y2 -155.7(3) . . . 2_855 ?
O10 C24 O9 Y1 -0.8(3) . . . . ?
C21 C24 O9 Y1 180.0(3) . . . . ?
O16 Y1 O9 C24 -87.8(2) 1_545 . . . ?
O1 Y1 O9 C24 5.8(2) . . . . ?
O7 Y1 O9 C24 -133.4(2) 2_845 . . . ?
O10 Y1 O9 C24 0.48(18) . . . . ?
O6 Y1 O9 C24 96.7(2) . . . . ?
OW1 Y1 O9 C24 -175.4(2) . . . . ?
O5 Y1 O9 C24 113.07(19) . . . . ?
C16 Y1 O9 C24 107.5(2) . . . . ?
O9 C24 O10 Y1 0.9(3) . . . . ?
C21 C24 O10 Y1 -179.9(2) . . . . ?
O16 Y1 O10 C24 79.8(2) 1_545 . . . ?
O1 Y1 O10 C24 -176.2(2) . . . . ?
O7 Y1 O10 C24 132.6(2) 2_845 . . . ?
O6 Y1 O10 C24 -72.1(2) . . . . ?
OW1 Y1 O10 C24 4.4(2) . . . . ?
O9 Y1 O10 C24 -0.47(18) . . . . ?
O5 Y1 O10 C24 -107.4(2) . . . . ?
C16 Y1 O10 C24 -85.1(2) . . . . ?
O12 C23 O11 Y2 -5.9(4) . . . 4_576 ?
C17 C23 O11 Y2 172.8(3) . . . 4_576 ?
O11 C23 O12 Y2 5.9(4) . . . 4_576 ?
C17 C23 O12 Y2 -172.9(3) . . . 4_576 ?
O14 C31 O13 Y2 4.0(3) . . . . ?
C25 C31 O13 Y2 -176.2(3) . . . . ?
O2 Y2 O13 C31 26.4(2) . . . . ?
O8 Y2 O13 C31 -173.6(2) 2_845 . . . ?
O15 Y2 O13 C31 -141.1(2) 2_845 . . . ?
O5 Y2 O13 C31 -68.0(2) . . . . ?
O11 Y2 O13 C31 133.6(2) 4_575 . . . ?
O12 Y2 O13 C31 79.3(2) 4_575 . . . ?
O14 Y2 O13 C31 -2.22(18) . . . . ?
C23 Y2 O13 C31 106.5(2) 4_575 . . . ?
O13 C31 O14 Y2 -3.9(3) . . . . ?
C25 C31 O14 Y2 176.3(3) . . . . ?
O2 Y2 O14 C31 -156.5(2) . . . . ?
O8 Y2 O14 C31 172.5(2) 2_845 . . . ?
O15 Y2 O14 C31 51.3(2) 2_845 . . . ?
O5 Y2 O14 C31 115.8(2) . . . . ?
O13 Y2 O14 C31 2.27(19) . . . . ?
O11 Y2 O14 C31 -51.0(2) 4_575 . . . ?
O12 Y2 O14 C31 -80.5(2) 4_575 . . . ?
C23 Y2 O14 C31 -67.9(2) 4_575 . . . ?
O16 C32 O15 Y2 29.5(9) . . . 2_855 ?
C29 C32 O15 Y2 -147.4(5) . . . 2_855 ?
O15 C32 O16 Y1 57.7(9) . . . 1_565 ?
C29 C32 O16 Y1 -125.2(7) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.088
#===end

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 796884'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H36 Co Er2 N4 O17, 2(H2 O)'
_chemical_formula_sum            'C50 H40 Co Er2 N4 O19'
_chemical_formula_weight         1394.31

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2400(13)
_cell_length_b                   13.6510(14)
_cell_length_c                   25.338(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.315(2)
_cell_angle_gamma                90
_cell_volume                     4917.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25.1

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2732
_exptl_absorpt_coefficient_mu    3.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24817
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.07
_reflns_number_total             8730
_reflns_number_gt                5303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^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         8730
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.83015(11) 0.65220(11) -0.01607(6) 0.0349(4) Uani 1 1 d . . .
Er1 Er 1.36265(4) 0.64236(3) 0.321590(19) 0.02410(15) Uani 1 1 d . . .
Er2 Er 1.34923(4) 0.87745(3) 0.207900(19) 0.02489(15) Uani 1 1 d . . .
C1 C 1.1155(8) 0.6461(8) 0.2009(4) 0.032(3) Uani 1 1 d . . .
C2 C 1.0877(8) 0.5569(8) 0.2201(5) 0.036(3) Uani 1 1 d . . .
H2 H 1.1140 0.5335 0.2521 0.043 Uiso 1 1 calc R . .
C3 C 1.0195(9) 0.5014(8) 0.1911(5) 0.049(4) Uani 1 1 d . . .
H3 H 1.0021 0.4397 0.2026 0.059 Uiso 1 1 calc R . .
C4 C 0.9793(9) 0.5406(8) 0.1455(5) 0.041(3) Uani 1 1 d . . .
H4 H 0.9342 0.5040 0.1262 0.050 Uiso 1 1 calc R . .
C5 C 1.0025(8) 0.6312(8) 0.1269(5) 0.036(3) Uani 1 1 d . . .
C6 C 1.0712(8) 0.6849(8) 0.1563(4) 0.032(3) Uani 1 1 d . . .
H6 H 1.0868 0.7476 0.1455 0.039 Uiso 1 1 calc R . .
C7 C 1.1928(8) 0.7025(8) 0.2314(5) 0.031(3) Uani 1 1 d . . .
C8 C 0.9547(8) 0.6786(10) 0.0783(5) 0.039(3) Uani 1 1 d . . .
C9 C 1.4313(7) 0.9409(7) 0.3595(4) 0.024(3) Uani 1 1 d . . .
C10 C 1.4176(8) 0.9742(8) 0.4108(4) 0.032(3) Uani 1 1 d . . .
H10 H 1.3851 0.9360 0.4340 0.038 Uiso 1 1 calc R . .
C11 C 1.4531(10) 1.0644(9) 0.4264(5) 0.058(4) Uani 1 1 d . . .
H11 H 1.4435 1.0877 0.4601 0.070 Uiso 1 1 calc R . .
C12 C 1.5018(8) 1.1192(8) 0.3927(5) 0.039(3) Uani 1 1 d . . .
H12 H 1.5259 1.1795 0.4040 0.047 Uiso 1 1 calc R . .
C13 C 1.5163(8) 1.0884(7) 0.3431(4) 0.023(3) Uani 1 1 d . . .
C14 C 1.4838(8) 0.9979(7) 0.3267(4) 0.025(3) Uani 1 1 d . . .
H14 H 1.4970 0.9748 0.2934 0.030 Uiso 1 1 calc R . .
C15 C 1.5710(8) 1.1509(7) 0.3058(4) 0.028(3) Uani 1 1 d . . .
C16 C 1.3915(8) 0.8420(8) 0.3425(4) 0.027(3) Uani 1 1 d . . .
C17 C 1.2411(9) 0.5264(7) 0.5566(4) 0.030(3) Uani 1 1 d . . .
C18 C 1.1562(9) 0.4798(8) 0.5503(5) 0.038(3) Uani 1 1 d . . .
H18 H 1.1247 0.4613 0.5798 0.046 Uiso 1 1 calc R . .
C19 C 1.1163(8) 0.4596(8) 0.4995(5) 0.039(3) Uani 1 1 d . . .
H19 H 1.0605 0.4241 0.4953 0.047 Uiso 1 1 calc R . .
C20 C 1.1601(9) 0.4925(8) 0.4562(5) 0.042(3) Uani 1 1 d . . .
H20 H 1.1316 0.4834 0.4226 0.050 Uiso 1 1 calc R . .
C21 C 1.2460(8) 0.5390(8) 0.4620(4) 0.028(3) Uani 1 1 d . . .
C22 C 1.2858(8) 0.5554(7) 0.5113(4) 0.031(3) Uani 1 1 d . . .
H22 H 1.3439 0.5865 0.5150 0.037 Uiso 1 1 calc R . .
C23 C 1.2822(9) 0.5528(8) 0.6108(4) 0.032(3) Uani 1 1 d . . .
C24 C 1.2933(9) 0.5752(8) 0.4145(5) 0.035(3) Uani 1 1 d . . .
C25 C 1.2817(8) 1.1575(7) 0.2686(4) 0.025(3) Uani 1 1 d . . .
C26 C 1.1927(8) 1.1779(8) 0.2846(5) 0.037(3) Uani 1 1 d . . .
H26 H 1.1472 1.1290 0.2836 0.044 Uiso 1 1 calc R . .
C27 C 1.1709(9) 1.2716(9) 0.3023(5) 0.048(4) Uani 1 1 d . . .
H27 H 1.1103 1.2854 0.3120 0.058 Uiso 1 1 calc R . .
C28 C 1.2384(8) 1.3436(8) 0.3055(5) 0.042(3) Uani 1 1 d . . .
H28 H 1.2239 1.4056 0.3179 0.050 Uiso 1 1 calc R . .
C29 C 1.3291(8) 1.3233(7) 0.2900(4) 0.025(3) Uani 1 1 d . . .
C30 C 1.3502(8) 1.2319(6) 0.2702(4) 0.024(3) Uani 1 1 d . . .
H30 H 1.4093 1.2198 0.2579 0.029 Uiso 1 1 calc R . .
C31 C 1.3049(8) 1.0584(8) 0.2499(4) 0.030(3) Uani 1 1 d . . .
C32 C 1.4048(8) 1.4008(8) 0.2979(4) 0.028(3) Uani 1 1 d . . .
C33 C 0.7119(10) 0.7798(9) 0.0486(5) 0.044(3) Uani 1 1 d . . .
H33 H 0.7643 0.7782 0.0722 0.053 Uiso 1 1 calc R . .
C34 C 0.6352(11) 0.8328(10) 0.0612(6) 0.059(4) Uani 1 1 d . . .
H34 H 0.6366 0.8678 0.0927 0.070 Uiso 1 1 calc R . .
C35 C 0.5570(11) 0.8350(9) 0.0282(6) 0.058(4) Uani 1 1 d . . .
H35 H 0.5044 0.8705 0.0370 0.070 Uiso 1 1 calc R . .
C36 C 0.5568(10) 0.7834(10) -0.0188(6) 0.061(4) Uani 1 1 d . . .
H36 H 0.5041 0.7833 -0.0422 0.074 Uiso 1 1 calc R . .
C37 C 0.6378(9) 0.7312(9) -0.0303(5) 0.042(3) Uani 1 1 d . . .
C38 C 0.6452(9) 0.6679(10) -0.0779(5) 0.052(4) Uani 1 1 d . . .
H38A H 0.6196 0.6036 -0.0709 0.062 Uiso 1 1 calc R . .
H38B H 0.6081 0.6962 -0.1074 0.062 Uiso 1 1 calc R . .
C39 C 0.7947(9) 0.4387(10) 0.0083(7) 0.061(4) Uani 1 1 d . . .
H39 H 0.8161 0.4555 0.0425 0.073 Uiso 1 1 calc R . .
C40 C 0.7656(11) 0.3423(11) -0.0027(8) 0.081(6) Uani 1 1 d . . .
H40 H 0.7636 0.2962 0.0242 0.097 Uiso 1 1 calc R . .
C41 C 0.7403(12) 0.3179(12) -0.0534(9) 0.092(7) Uani 1 1 d . . .
H41 H 0.7229 0.2540 -0.0621 0.111 Uiso 1 1 calc R . .
C42 C 0.7408(10) 0.3874(11) -0.0908(7) 0.073(5) Uani 1 1 d . . .
H42 H 0.7247 0.3711 -0.1258 0.088 Uiso 1 1 calc R . .
C43 C 0.7644(9) 0.4810(10) -0.0783(6) 0.047(4) Uani 1 1 d . . .
C44 C 0.7596(10) 0.5629(10) -0.1175(5) 0.062(4) Uani 1 1 d . . .
H44A H 0.8183 0.5659 -0.1350 0.074 Uiso 1 1 calc R . .
H44B H 0.7094 0.5500 -0.1441 0.074 Uiso 1 1 calc R . .
C45 C 1.0084(10) 0.7313(10) -0.0578(6) 0.053(4) Uani 1 1 d . . .
H45 H 1.0353 0.7082 -0.0258 0.064 Uiso 1 1 calc R . .
C46 C 1.0658(11) 0.7786(12) -0.0926(7) 0.077(5) Uani 1 1 d . . .
H46 H 1.1296 0.7874 -0.0837 0.092 Uiso 1 1 calc R . .
C47 C 1.0276(12) 0.8113(12) -0.1395(7) 0.082(5) Uani 1 1 d . . .
H47 H 1.0651 0.8420 -0.1634 0.098 Uiso 1 1 calc R . .
C48 C 0.9327(12) 0.7990(11) -0.1516(6) 0.076(5) Uani 1 1 d . . .
H48 H 0.9049 0.8217 -0.1834 0.091 Uiso 1 1 calc R . .
C49 C 0.8794(9) 0.7512(9) -0.1147(6) 0.047(4) Uani 1 1 d . . .
C50 C 0.7745(9) 0.7411(11) -0.1230(6) 0.061(4) Uani 1 1 d . . .
H50A H 0.7441 0.8006 -0.1119 0.073 Uiso 1 1 calc R . .
H50B H 0.7575 0.7310 -0.1603 0.073 Uiso 1 1 calc R . .
N1 N 0.7140(7) 0.7307(6) 0.0038(4) 0.039(3) Uani 1 1 d . . .
N2 N 0.7921(7) 0.5059(7) -0.0293(5) 0.046(3) Uani 1 1 d . . .
N3 N 0.9172(7) 0.7182(7) -0.0684(4) 0.043(3) Uani 1 1 d . . .
N4 N 0.7427(7) 0.6575(8) -0.0922(4) 0.045(3) Uani 1 1 d . . .
O1 O 1.2299(6) 0.6637(6) 0.2716(3) 0.048(2) Uani 1 1 d . . .
O2 O 1.2172(6) 0.7828(5) 0.2124(3) 0.041(2) Uani 1 1 d . . .
O3 O 0.9043(6) 0.6187(6) 0.0488(3) 0.049(2) Uani 1 1 d . . .
O4 O 0.9621(7) 0.7655(6) 0.0689(4) 0.067(3) Uani 1 1 d . . .
O5 O 1.3915(5) 0.8177(5) 0.2938(3) 0.0285(19) Uani 1 1 d . . .
O6 O 1.3651(6) 0.7846(5) 0.3760(3) 0.039(2) Uani 1 1 d . . .
O7 O 1.5760(6) 1.1225(5) 0.2592(3) 0.042(2) Uani 1 1 d . . .
O8 O 1.6071(6) 1.2283(5) 0.3241(3) 0.041(2) Uani 1 1 d . . .
O9 O 1.3802(5) 0.5897(5) 0.4152(3) 0.034(2) Uani 1 1 d . . .
O10 O 1.2406(5) 0.5919(6) 0.3732(3) 0.038(2) Uani 1 1 d . . .
O11 O 1.3651(6) 0.5826(6) 0.6168(3) 0.049(2) Uani 1 1 d . . .
O12 O 1.2302(6) 0.5462(6) 0.6490(3) 0.046(2) Uani 1 1 d . . .
O13 O 1.3739(5) 1.0481(5) 0.2203(3) 0.0314(19) Uani 1 1 d . . .
O14 O 1.2607(6) 0.9843(5) 0.2640(3) 0.035(2) Uani 1 1 d . . .
O15 O 1.4870(6) 1.3799(5) 0.2877(3) 0.037(2) Uani 1 1 d . . .
O16 O 1.3812(6) 1.4819(5) 0.3158(3) 0.043(2) Uani 1 1 d . . .
OW1 O 1.5260(5) 0.6409(5) 0.3470(3) 0.038(2) Uani 1 1 d . . .
OW2 O 0.838(3) 0.373(2) 0.162(2) 0.55(3) Uani 1 1 d . . .
OW3 O 0.9872(9) 0.4311(9) 0.3484(7) 0.147(6) Uani 1 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
Co1 0.0288(10) 0.0423(10) 0.0326(10) -0.0019(8) -0.0090(7) -0.0028(8)
Er1 0.0312(3) 0.0195(3) 0.0214(3) -0.0026(2) -0.0006(2) -0.0017(2)
Er2 0.0340(3) 0.0190(3) 0.0213(3) -0.0009(2) -0.0017(2) 0.0017(2)
C1 0.025(7) 0.036(7) 0.033(7) -0.005(6) -0.006(5) 0.006(6)
C2 0.040(8) 0.038(7) 0.030(7) 0.009(6) -0.001(6) 0.002(6)
C3 0.051(10) 0.031(7) 0.066(11) 0.011(7) -0.005(8) -0.003(7)
C4 0.050(9) 0.032(7) 0.041(8) -0.014(6) -0.009(7) -0.007(6)
C5 0.037(8) 0.033(7) 0.037(7) 0.006(6) -0.006(6) -0.003(6)
C6 0.041(8) 0.035(7) 0.020(6) -0.003(5) -0.005(5) -0.001(6)
C7 0.032(8) 0.026(6) 0.035(8) -0.006(5) -0.001(6) 0.004(6)
C8 0.027(8) 0.057(8) 0.033(8) 0.002(6) -0.005(6) -0.002(7)
C9 0.026(7) 0.018(6) 0.029(7) 0.007(5) 0.008(5) 0.009(5)
C10 0.037(8) 0.040(7) 0.020(7) -0.008(5) 0.011(5) -0.011(6)
C11 0.080(11) 0.052(9) 0.045(9) -0.039(7) 0.023(8) -0.028(8)
C12 0.041(8) 0.021(6) 0.056(9) 0.002(6) -0.002(6) -0.010(6)
C13 0.040(7) 0.014(5) 0.014(6) -0.003(4) 0.001(5) -0.005(5)
C14 0.043(8) 0.019(6) 0.014(6) 0.001(4) 0.003(5) -0.003(5)
C15 0.027(7) 0.024(6) 0.033(7) 0.005(5) 0.001(5) -0.003(5)
C16 0.033(7) 0.032(6) 0.014(6) -0.006(5) -0.012(5) -0.005(5)
C17 0.052(8) 0.024(6) 0.012(6) 0.003(5) -0.008(5) -0.003(6)
C18 0.045(9) 0.037(7) 0.035(8) -0.005(6) 0.008(6) -0.017(6)
C19 0.033(8) 0.040(7) 0.044(9) 0.000(6) 0.005(6) -0.019(6)
C20 0.042(9) 0.045(8) 0.038(8) 0.000(6) -0.003(6) 0.001(7)
C21 0.030(7) 0.030(6) 0.024(7) -0.007(5) -0.002(5) -0.004(5)
C22 0.038(8) 0.022(6) 0.033(7) -0.003(5) 0.004(6) -0.016(5)
C23 0.040(8) 0.034(7) 0.021(7) 0.009(5) -0.001(6) -0.001(6)
C24 0.051(9) 0.021(6) 0.034(8) -0.008(5) 0.003(6) -0.007(6)
C25 0.029(7) 0.021(6) 0.025(6) 0.001(5) -0.005(5) 0.009(5)
C26 0.029(8) 0.018(6) 0.064(9) -0.011(6) 0.010(6) -0.005(5)
C27 0.037(9) 0.045(8) 0.065(10) -0.014(7) 0.023(7) 0.002(7)
C28 0.033(8) 0.022(6) 0.071(10) -0.013(6) 0.007(7) 0.003(6)
C29 0.035(8) 0.014(5) 0.025(6) 0.000(5) 0.002(5) 0.002(5)
C30 0.028(7) 0.013(5) 0.032(7) -0.008(5) -0.006(5) 0.006(5)
C31 0.034(8) 0.034(7) 0.021(7) -0.001(5) 0.003(5) 0.003(6)
C32 0.036(8) 0.024(6) 0.022(6) 0.003(5) 0.000(5) -0.003(6)
C33 0.050(10) 0.039(8) 0.042(9) -0.007(6) -0.001(7) -0.001(7)
C34 0.067(11) 0.046(9) 0.063(11) 0.000(7) -0.001(9) -0.001(8)
C35 0.055(11) 0.047(9) 0.076(12) 0.003(8) 0.031(9) 0.013(8)
C36 0.031(9) 0.072(11) 0.080(13) 0.035(9) -0.009(8) 0.009(8)
C37 0.040(9) 0.038(7) 0.048(9) 0.018(6) -0.003(7) -0.008(6)
C38 0.038(9) 0.065(9) 0.051(9) 0.014(7) -0.013(7) -0.012(7)
C39 0.038(9) 0.050(9) 0.092(13) -0.004(9) -0.015(8) 0.003(7)
C40 0.053(11) 0.041(9) 0.147(19) 0.002(10) -0.003(11) 0.003(8)
C41 0.073(14) 0.039(10) 0.16(2) -0.052(12) -0.019(14) 0.006(9)
C42 0.050(10) 0.061(11) 0.107(15) -0.050(10) -0.009(9) 0.012(9)
C43 0.021(8) 0.052(9) 0.066(11) -0.010(8) -0.008(7) 0.009(7)
C44 0.038(9) 0.095(12) 0.050(10) -0.037(9) -0.014(7) -0.012(8)
C45 0.038(9) 0.066(10) 0.056(10) 0.000(8) 0.000(7) -0.011(8)
C46 0.033(10) 0.115(14) 0.082(14) 0.009(11) -0.003(9) -0.018(9)
C47 0.058(12) 0.105(14) 0.084(14) 0.016(11) 0.012(10) -0.026(11)
C48 0.070(13) 0.097(13) 0.061(11) 0.031(9) 0.004(9) -0.040(10)
C49 0.033(8) 0.053(8) 0.055(10) -0.006(7) -0.006(7) -0.013(7)
C50 0.032(9) 0.092(11) 0.057(10) 0.037(9) -0.014(7) -0.004(8)
N1 0.039(7) 0.028(5) 0.049(7) 0.009(5) -0.008(5) 0.001(5)
N2 0.045(8) 0.037(6) 0.055(8) -0.014(6) -0.007(6) 0.008(5)
N3 0.029(7) 0.056(7) 0.044(7) 0.006(5) -0.004(5) -0.011(5)
N4 0.035(7) 0.066(8) 0.034(7) -0.004(6) 0.004(5) -0.007(6)
O1 0.043(6) 0.065(6) 0.033(5) 0.019(4) -0.014(4) -0.006(5)
O2 0.043(6) 0.035(5) 0.045(6) 0.001(4) -0.009(4) 0.002(4)
O3 0.051(6) 0.057(5) 0.035(5) -0.001(4) -0.021(4) -0.001(5)
O4 0.094(8) 0.046(6) 0.057(7) 0.019(5) -0.029(6) 0.005(6)
O5 0.041(5) 0.028(4) 0.016(4) -0.001(3) -0.011(3) -0.001(4)
O6 0.068(6) 0.022(4) 0.029(5) -0.006(4) 0.019(4) -0.017(4)
O7 0.065(6) 0.040(5) 0.022(5) -0.002(4) 0.014(4) -0.009(4)
O8 0.064(6) 0.024(4) 0.035(5) 0.007(4) -0.012(4) -0.018(4)
O9 0.031(5) 0.035(4) 0.035(5) 0.006(4) -0.004(4) -0.010(4)
O10 0.032(5) 0.057(5) 0.023(5) 0.007(4) -0.004(4) 0.005(4)
O11 0.057(6) 0.069(6) 0.020(5) -0.002(4) -0.002(4) -0.029(5)
O12 0.051(6) 0.065(6) 0.021(5) -0.003(4) 0.004(4) -0.011(5)
O13 0.035(5) 0.026(4) 0.033(5) -0.009(4) 0.006(4) -0.002(4)
O14 0.049(6) 0.022(4) 0.037(5) 0.000(4) 0.014(4) -0.008(4)
O15 0.038(5) 0.029(4) 0.044(5) 0.002(4) 0.005(4) -0.008(4)
O16 0.051(6) 0.027(4) 0.053(6) -0.013(4) 0.011(5) -0.004(4)
OW1 0.032(5) 0.047(5) 0.034(5) -0.012(4) -0.001(4) -0.003(4)
OW2 0.44(6) 0.39(5) 0.84(10) -0.11(5) 0.19(6) -0.04(4)
OW3 0.101(11) 0.097(10) 0.25(2) -0.056(11) 0.056(11) -0.026(8)

_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
Co1 O3 1.955(7) . ?
Co1 N1 2.058(10) . ?
Co1 N3 2.072(10) . ?
Co1 N2 2.091(10) . ?
Co1 N4 2.235(10) . ?
Er1 O16 2.212(7) 1_545 ?
Er1 O1 2.233(7) . ?
Er1 O7 2.287(8) 2_845 ?
Er1 O10 2.339(8) . ?
Er1 OW1 2.377(7) . ?
Er1 O6 2.381(7) . ?
Er1 O9 2.478(7) . ?
Er1 O5 2.536(7) . ?
Er1 C24 2.762(13) . ?
Er1 C16 2.802(10) . ?
Er2 O2 2.290(8) . ?
Er2 O8 2.291(7) 2_845 ?
Er2 O15 2.328(8) 2_845 ?
Er2 O5 2.369(7) . ?
Er2 O13 2.374(7) . ?
Er2 O11 2.395(8) 4_575 ?
Er2 O12 2.428(8) 4_575 ?
Er2 O14 2.438(7) . ?
Er2 C23 2.756(11) 4_575 ?
Er2 C31 2.777(11) . ?
C1 C6 1.369(14) . ?
C1 C2 1.378(14) . ?
C1 C7 1.517(14) . ?
C2 C3 1.405(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(14) . ?
C5 C8 1.517(15) . ?
C6 H6 0.9300 . ?
C7 O1 1.239(12) . ?
C7 O2 1.254(12) . ?
C8 O4 1.216(13) . ?
C8 O3 1.296(13) . ?
C9 C14 1.388(14) . ?
C9 C10 1.400(14) . ?
C9 C16 1.517(13) . ?
C10 C11 1.380(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(12) . ?
C13 C15 1.522(14) . ?
C14 H14 0.9300 . ?
C15 O7 1.248(12) . ?
C15 O8 1.252(11) . ?
C16 O6 1.229(12) . ?
C16 O5 1.279(12) . ?
C17 C18 1.367(15) . ?
C17 C22 1.402(15) . ?
C17 C23 1.506(14) . ?
C18 C19 1.403(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(14) . ?
C21 C24 1.495(16) . ?
C22 H22 0.9300 . ?
C23 O11 1.249(13) . ?
C23 O12 1.256(13) . ?
C23 Er2 2.756(11) 4_576 ?
C24 O9 1.253(13) . ?
C24 O10 1.273(13) . ?
C25 C26 1.380(15) . ?
C25 C30 1.408(13) . ?
C25 C31 1.477(14) . ?
C26 C27 1.397(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(13) . ?
C29 C32 1.517(14) . ?
C30 H30 0.9300 . ?
C31 O14 1.254(12) . ?
C31 O13 1.278(13) . ?
C32 O15 1.246(12) . ?
C32 O16 1.250(12) . ?
C33 N1 1.318(15) . ?
C33 C34 1.364(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.400(17) . ?
C36 H36 0.9300 . ?
C37 N1 1.348(14) . ?
C37 C38 1.493(17) . ?
C38 N4 1.462(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N2 1.323(16) . ?
C39 C40 1.403(18) . ?
C39 H39 0.9300 . ?
C40 C41 1.35(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.34(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.354(17) . ?
C42 H42 0.9300 . ?
C43 N2 1.324(16) . ?
C43 C44 1.494(18) . ?
C44 N4 1.468(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N3 1.324(14) . ?
C45 C46 1.395(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.36(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(19) . ?
C47 H47 0.9300 . ?
C48 C49 1.401(18) . ?
C48 H48 0.9300 . ?
C49 N3 1.340(15) . ?
C49 C50 1.502(16) . ?
C50 N4 1.470(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O7 Er1 2.287(8) 2_855 ?
O8 Er2 2.291(7) 2_855 ?
O11 Er2 2.395(8) 4_576 ?
O12 Er2 2.428(8) 4_576 ?
O15 Er2 2.328(8) 2_855 ?
O16 Er1 2.212(7) 1_565 ?

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
O3 Co1 N1 108.6(4) . . ?
O3 Co1 N3 109.0(4) . . ?
N1 Co1 N3 116.7(4) . . ?
O3 Co1 N2 91.9(4) . . ?
N1 Co1 N2 109.4(4) . . ?
N3 Co1 N2 118.1(4) . . ?
O3 Co1 N4 168.3(4) . . ?
N1 Co1 N4 77.2(4) . . ?
N3 Co1 N4 76.0(4) . . ?
N2 Co1 N4 76.5(4) . . ?
O16 Er1 O1 101.1(3) 1_545 . ?
O16 Er1 O7 76.7(3) 1_545 2_845 ?
O1 Er1 O7 82.1(3) . 2_845 ?
O16 Er1 O10 80.8(3) 1_545 . ?
O1 Er1 O10 73.9(3) . . ?
O7 Er1 O10 143.1(3) 2_845 . ?
O16 Er1 OW1 83.7(3) 1_545 . ?
O1 Er1 OW1 159.7(3) . . ?
O7 Er1 OW1 79.8(3) 2_845 . ?
O10 Er1 OW1 126.4(3) . . ?
O16 Er1 O6 148.0(3) 1_545 . ?
O1 Er1 O6 101.9(3) . . ?
O7 Er1 O6 128.4(3) 2_845 . ?
O10 Er1 O6 84.5(3) . . ?
OW1 Er1 O6 82.5(3) . . ?
O16 Er1 O9 76.7(3) 1_545 . ?
O1 Er1 O9 128.0(3) . . ?
O7 Er1 O9 143.1(3) 2_845 . ?
O10 Er1 O9 54.3(2) . . ?
OW1 Er1 O9 72.2(3) . . ?
O6 Er1 O9 71.7(2) . . ?
O16 Er1 O5 153.4(3) 1_545 . ?
O1 Er1 O5 82.2(3) . . ?
O7 Er1 O5 77.7(2) 2_845 . ?
O10 Er1 O5 124.8(3) . . ?
OW1 Er1 O5 84.9(2) . . ?
O6 Er1 O5 52.7(2) . . ?
O9 Er1 O5 122.1(2) . . ?
O16 Er1 C24 77.2(3) 1_545 . ?
O1 Er1 C24 101.2(3) . . ?
O7 Er1 C24 153.8(3) 2_845 . ?
O10 Er1 C24 27.3(3) . . ?
OW1 Er1 C24 99.1(3) . . ?
O6 Er1 C24 76.8(3) . . ?
O9 Er1 C24 27.0(3) . . ?
O5 Er1 C24 128.5(3) . . ?
O16 Er1 C16 163.5(3) 1_545 . ?
O1 Er1 C16 95.2(3) . . ?
O7 Er1 C16 103.0(3) 2_845 . ?
O10 Er1 C16 106.6(3) . . ?
OW1 Er1 C16 80.0(3) . . ?
O6 Er1 C16 25.8(3) . . ?
O9 Er1 C16 95.5(3) . . ?
O5 Er1 C16 27.1(3) . . ?
C24 Er1 C16 102.5(3) . . ?
O2 Er2 O8 75.9(3) . 2_845 ?
O2 Er2 O15 146.0(3) . 2_845 ?
O8 Er2 O15 74.8(3) 2_845 2_845 ?
O2 Er2 O5 85.8(3) . . ?
O8 Er2 O5 87.6(2) 2_845 . ?
O15 Er2 O5 76.1(3) 2_845 . ?
O2 Er2 O13 131.5(3) . . ?
O8 Er2 O13 151.4(3) 2_845 . ?
O15 Er2 O13 80.8(2) 2_845 . ?
O5 Er2 O13 100.9(2) . . ?
O2 Er2 O11 107.4(3) . 4_575 ?
O8 Er2 O11 79.6(3) 2_845 4_575 ?
O15 Er2 O11 83.8(3) 2_845 4_575 ?
O5 Er2 O11 158.5(3) . 4_575 ?
O13 Er2 O11 83.2(3) . 4_575 ?
O2 Er2 O12 74.1(3) . 4_575 ?
O8 Er2 O12 111.0(3) 2_845 4_575 ?
O15 Er2 O12 133.2(3) 2_845 4_575 ?
O5 Er2 O12 147.5(3) . 4_575 ?
O13 Er2 O12 75.7(3) . 4_575 ?
O11 Er2 O12 53.9(3) 4_575 4_575 ?
O2 Er2 O14 81.7(3) . . ?
O8 Er2 O14 153.9(3) 2_845 . ?
O15 Er2 O14 120.9(3) 2_845 . ?
O5 Er2 O14 77.4(2) . . ?
O13 Er2 O14 54.1(2) . . ?
O11 Er2 O14 120.4(3) 4_575 . ?
O12 Er2 O14 74.6(3) 4_575 . ?
O2 Er2 C23 89.8(3) . 4_575 ?
O8 Er2 C23 94.5(3) 2_845 4_575 ?
O15 Er2 C23 109.4(3) 2_845 4_575 ?
O5 Er2 C23 174.4(3) . 4_575 ?
O13 Er2 C23 79.6(3) . 4_575 ?
O11 Er2 C23 26.9(3) 4_575 4_575 ?
O12 Er2 C23 27.1(3) 4_575 4_575 ?
O14 Er2 C23 98.6(3) . 4_575 ?
O2 Er2 C31 106.1(3) . . ?
O8 Er2 C31 177.0(3) 2_845 . ?
O15 Er2 C31 102.6(3) 2_845 . ?
O5 Er2 C31 90.3(3) . . ?
O13 Er2 C31 27.3(3) . . ?
O11 Er2 C31 101.7(3) 4_575 . ?
O12 Er2 C31 71.8(3) 4_575 . ?
O14 Er2 C31 26.8(3) . . ?
C23 Er2 C31 87.7(3) 4_575 . ?
C6 C1 C2 120.3(10) . . ?
C6 C1 C7 120.6(10) . . ?
C2 C1 C7 119.0(10) . . ?
C1 C2 C3 119.7(11) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.3(11) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 123.1(11) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 117.6(10) . . ?
C4 C5 C8 124.0(11) . . ?
C6 C5 C8 118.4(10) . . ?
C1 C6 C5 120.7(11) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 O2 125.1(11) . . ?
O1 C7 C1 117.6(10) . . ?
O2 C7 C1 117.2(10) . . ?
O4 C8 O3 123.6(11) . . ?
O4 C8 C5 122.3(11) . . ?
O3 C8 C5 114.0(11) . . ?
C14 C9 C10 118.8(10) . . ?
C14 C9 C16 122.3(10) . . ?
C10 C9 C16 118.9(10) . . ?
C11 C10 C9 119.2(11) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.3(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.6(11) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 C15 121.0(9) . . ?
C14 C13 C15 119.4(10) . . ?
C13 C14 C9 120.4(10) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O7 C15 O8 124.6(11) . . ?
O7 C15 C13 118.2(9) . . ?
O8 C15 C13 117.2(10) . . ?
O6 C16 O5 121.2(9) . . ?
O6 C16 C9 119.7(9) . . ?
O5 C16 C9 118.9(10) . . ?
O6 C16 Er1 57.6(5) . . ?
O5 C16 Er1 64.7(5) . . ?
C9 C16 Er1 165.3(7) . . ?
C18 C17 C22 118.4(10) . . ?
C18 C17 C23 120.9(11) . . ?
C22 C17 C23 120.6(11) . . ?
C17 C18 C19 120.5(11) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.4(11) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(12) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.5(11) . . ?
C22 C21 C24 120.1(10) . . ?
C20 C21 C24 120.4(10) . . ?
C21 C22 C17 121.4(11) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
O11 C23 O12 121.7(11) . . ?
O11 C23 C17 120.2(11) . . ?
O12 C23 C17 118.0(11) . . ?
O11 C23 Er2 60.2(6) . 4_576 ?
O12 C23 Er2 61.7(6) . 4_576 ?
C17 C23 Er2 173.4(8) . 4_576 ?
O9 C24 O10 121.2(11) . . ?
O9 C24 C21 122.1(11) . . ?
O10 C24 C21 116.7(11) . . ?
O9 C24 Er1 63.8(6) . . ?
O10 C24 Er1 57.5(6) . . ?
C21 C24 Er1 174.2(9) . . ?
C26 C25 C30 119.5(10) . . ?
C26 C25 C31 120.4(10) . . ?
C30 C25 C31 120.1(10) . . ?
C25 C26 C27 120.3(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.3(11) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.8(10) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 C32 120.6(10) . . ?
C28 C29 C32 119.1(9) . . ?
C29 C30 C25 119.7(10) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
O14 C31 O13 119.6(10) . . ?
O14 C31 C25 121.5(10) . . ?
O13 C31 C25 118.9(10) . . ?
O14 C31 Er2 61.4(6) . . ?
O13 C31 Er2 58.5(5) . . ?
C25 C31 Er2 176.1(8) . . ?
O15 C32 O16 123.6(11) . . ?
O15 C32 C29 118.9(10) . . ?
O16 C32 C29 117.5(11) . . ?
N1 C33 C34 122.0(13) . . ?
N1 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 120.6(14) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 118.7(14) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 118.6(13) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
N1 C37 C36 120.7(13) . . ?
N1 C37 C38 115.1(12) . . ?
C36 C37 C38 124.1(12) . . ?
N4 C38 C37 111.6(10) . . ?
N4 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
N4 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N2 C39 C40 120.7(15) . . ?
N2 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 118.7(17) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C40 118.9(15) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 120.8(16) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
N2 C43 C42 121.3(14) . . ?
N2 C43 C44 115.5(11) . . ?
C42 C43 C44 123.2(14) . . ?
N4 C44 C43 111.8(11) . . ?
N4 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
N4 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
N3 C45 C46 122.5(14) . . ?
N3 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C47 C46 C45 119.2(15) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 119.6(16) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 118.1(15) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
N3 C49 C48 122.4(13) . . ?
N3 C49 C50 116.0(12) . . ?
C48 C49 C50 121.4(13) . . ?
N4 C50 C49 109.3(10) . . ?
N4 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
N4 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C33 N1 C37 119.5(12) . . ?
C33 N1 Co1 122.3(9) . . ?
C37 N1 Co1 118.3(9) . . ?
C39 N2 C43 119.5(12) . . ?
C39 N2 Co1 123.4(9) . . ?
C43 N2 Co1 117.2(9) . . ?
C45 N3 C49 118.2(12) . . ?
C45 N3 Co1 123.0(9) . . ?
C49 N3 Co1 118.8(9) . . ?
C38 N4 C44 112.0(10) . . ?
C38 N4 C50 112.5(10) . . ?
C44 N4 C50 112.9(11) . . ?
C38 N4 Co1 106.2(7) . . ?
C44 N4 Co1 104.5(8) . . ?
C50 N4 Co1 108.1(7) . . ?
C7 O1 Er1 146.0(8) . . ?
C7 O2 Er2 139.3(7) . . ?
C8 O3 Co1 126.2(8) . . ?
C16 O5 Er2 141.6(6) . . ?
C16 O5 Er1 88.1(6) . . ?
Er2 O5 Er1 122.9(3) . . ?
C16 O6 Er1 96.6(6) . . ?
C15 O7 Er1 148.7(7) . 2_855 ?
C15 O8 Er2 137.1(7) . 2_855 ?
C24 O9 Er1 89.3(7) . . ?
C24 O10 Er1 95.2(7) . . ?
C23 O11 Er2 92.9(7) . 4_576 ?
C23 O12 Er2 91.1(7) . 4_576 ?
C31 O13 Er2 94.2(6) . . ?
C31 O14 Er2 91.8(7) . . ?
C32 O15 Er2 160.7(7) . 2_855 ?
C32 O16 Er1 159.6(8) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 5.9(18) . . . . ?
C7 C1 C2 C3 -176.9(11) . . . . ?
C1 C2 C3 C4 -3.1(19) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3 C4 C5 C8 -176.2(13) . . . . ?
C2 C1 C6 C5 -5.5(18) . . . . ?
C7 C1 C6 C5 177.3(11) . . . . ?
C4 C5 C6 C1 2.3(18) . . . . ?
C8 C5 C6 C1 179.2(11) . . . . ?
C6 C1 C7 O1 179.6(11) . . . . ?
C2 C1 C7 O1 2.4(17) . . . . ?
C6 C1 C7 O2 -3.8(17) . . . . ?
C2 C1 C7 O2 179.0(11) . . . . ?
C4 C5 C8 O4 164.2(13) . . . . ?
C6 C5 C8 O4 -12(2) . . . . ?
C4 C5 C8 O3 -14.3(18) . . . . ?
C6 C5 C8 O3 169.1(11) . . . . ?
C14 C9 C10 C11 2.8(16) . . . . ?
C16 C9 C10 C11 -179.5(11) . . . . ?
C9 C10 C11 C12 -1.1(19) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -2.3(18) . . . . ?
C11 C12 C13 C15 179.9(11) . . . . ?
C12 C13 C14 C9 4.0(16) . . . . ?
C15 C13 C14 C9 -178.1(9) . . . . ?
C10 C9 C14 C13 -4.2(16) . . . . ?
C16 C9 C14 C13 178.1(9) . . . . ?
C12 C13 C15 O7 -174.5(10) . . . . ?
C14 C13 C15 O7 7.6(15) . . . . ?
C12 C13 C15 O8 4.7(16) . . . . ?
C14 C13 C15 O8 -173.2(10) . . . . ?
C14 C9 C16 O6 163.1(10) . . . . ?
C10 C9 C16 O6 -14.5(15) . . . . ?
C14 C9 C16 O5 -12.6(15) . . . . ?
C10 C9 C16 O5 169.8(10) . . . . ?
C14 C9 C16 Er1 88(3) . . . . ?
C10 C9 C16 Er1 -89(3) . . . . ?
O16 Er1 C16 O6 -83.2(14) 1_545 . . . ?
O1 Er1 C16 O6 106.6(7) . . . . ?
O7 Er1 C16 O6 -170.3(7) 2_845 . . . ?
O10 Er1 C16 O6 31.9(7) . . . . ?
OW1 Er1 C16 O6 -93.3(7) . . . . ?
O9 Er1 C16 O6 -22.5(7) . . . . ?
O5 Er1 C16 O6 168.3(11) . . . . ?
C24 Er1 C16 O6 3.9(7) . . . . ?
O16 Er1 C16 O5 108.5(11) 1_545 . . . ?
O1 Er1 C16 O5 -61.6(6) . . . . ?
O7 Er1 C16 O5 21.4(6) 2_845 . . . ?
O10 Er1 C16 O5 -136.4(6) . . . . ?
OW1 Er1 C16 O5 98.4(6) . . . . ?
O6 Er1 C16 O5 -168.3(11) . . . . ?
O9 Er1 C16 O5 169.3(6) . . . . ?
C24 Er1 C16 O5 -164.3(6) . . . . ?
O16 Er1 C16 C9 0(4) 1_545 . . . ?
O1 Er1 C16 C9 -170(3) . . . . ?
O7 Er1 C16 C9 -87(3) 2_845 . . . ?
O10 Er1 C16 C9 115(3) . . . . ?
OW1 Er1 C16 C9 -10(3) . . . . ?
O6 Er1 C16 C9 84(3) . . . . ?
O9 Er1 C16 C9 61(3) . . . . ?
O5 Er1 C16 C9 -108(3) . . . . ?
C24 Er1 C16 C9 88(3) . . . . ?
C22 C17 C18 C19 1.5(17) . . . . ?
C23 C17 C18 C19 176.9(10) . . . . ?
C17 C18 C19 C20 -4.2(18) . . . . ?
C18 C19 C20 C21 4.6(18) . . . . ?
C19 C20 C21 C22 -2.4(17) . . . . ?
C19 C20 C21 C24 -179.7(11) . . . . ?
C20 C21 C22 C17 -0.3(17) . . . . ?
C24 C21 C22 C17 177.0(10) . . . . ?
C18 C17 C22 C21 0.7(17) . . . . ?
C23 C17 C22 C21 -174.7(10) . . . . ?
C18 C17 C23 O11 169.9(11) . . . . ?
C22 C17 C23 O11 -14.9(17) . . . . ?
C18 C17 C23 O12 -11.7(16) . . . . ?
C22 C17 C23 O12 163.5(11) . . . . ?
C18 C17 C23 Er2 -98(8) . . . 4_576 ?
C22 C17 C23 Er2 77(8) . . . 4_576 ?
C22 C21 C24 O9 25.1(16) . . . . ?
C20 C21 C24 O9 -157.6(11) . . . . ?
C22 C21 C24 O10 -154.1(10) . . . . ?
C20 C21 C24 O10 23.2(16) . . . . ?
C22 C21 C24 Er1 -154(7) . . . . ?
C20 C21 C24 Er1 23(8) . . . . ?
O16 Er1 C24 O9 85.9(6) 1_545 . . . ?
O1 Er1 C24 O9 -175.2(6) . . . . ?
O7 Er1 C24 O9 90.0(9) 2_845 . . . ?
O10 Er1 C24 O9 -179.3(11) . . . . ?
OW1 Er1 C24 O9 4.5(6) . . . . ?
O6 Er1 C24 O9 -75.5(6) . . . . ?
O5 Er1 C24 O9 -86.3(7) . . . . ?
C16 Er1 C24 O9 -77.2(6) . . . . ?
O16 Er1 C24 O10 -94.9(6) 1_545 . . . ?
O1 Er1 C24 O10 4.1(7) . . . . ?
O7 Er1 C24 O10 -90.8(10) 2_845 . . . ?
OW1 Er1 C24 O10 -176.2(6) . . . . ?
O6 Er1 C24 O10 103.8(7) . . . . ?
O9 Er1 C24 O10 179.3(11) . . . . ?
O5 Er1 C24 O10 93.0(7) . . . . ?
C16 Er1 C24 O10 102.0(6) . . . . ?
O16 Er1 C24 C21 -95(7) 1_545 . . . ?
O1 Er1 C24 C21 4(7) . . . . ?
O7 Er1 C24 C21 -91(7) 2_845 . . . ?
O10 Er1 C24 C21 0(7) . . . . ?
OW1 Er1 C24 C21 -176(7) . . . . ?
O6 Er1 C24 C21 104(7) . . . . ?
O9 Er1 C24 C21 179(100) . . . . ?
O5 Er1 C24 C21 93(7) . . . . ?
C16 Er1 C24 C21 102(7) . . . . ?
C30 C25 C26 C27 -0.1(17) . . . . ?
C31 C25 C26 C27 180.0(11) . . . . ?
C25 C26 C27 C28 -2.0(19) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C30 1.9(18) . . . . ?
C27 C28 C29 C32 -175.0(11) . . . . ?
C28 C29 C30 C25 -3.9(16) . . . . ?
C32 C29 C30 C25 172.9(9) . . . . ?
C26 C25 C30 C29 3.1(15) . . . . ?
C31 C25 C30 C29 -177.1(9) . . . . ?
C26 C25 C31 O14 -24.8(16) . . . . ?
C30 C25 C31 O14 155.4(10) . . . . ?
C26 C25 C31 O13 157.9(11) . . . . ?
C30 C25 C31 O13 -22.0(15) . . . . ?
C26 C25 C31 Er2 111(12) . . . . ?
C30 C25 C31 Er2 -69(12) . . . . ?
O2 Er2 C31 O14 25.2(7) . . . . ?
O8 Er2 C31 O14 -107(6) 2_845 . . . ?
O15 Er2 C31 O14 -136.4(6) 2_845 . . . ?
O5 Er2 C31 O14 -60.5(6) . . . . ?
O13 Er2 C31 O14 -174.1(11) . . . . ?
O11 Er2 C31 O14 137.4(6) 4_575 . . . ?
O12 Er2 C31 O14 91.9(7) 4_575 . . . ?
C23 Er2 C31 O14 114.3(7) 4_575 . . . ?
O2 Er2 C31 O13 -160.7(6) . . . . ?
O8 Er2 C31 O13 67(7) 2_845 . . . ?
O15 Er2 C31 O13 37.7(7) 2_845 . . . ?
O5 Er2 C31 O13 113.6(6) . . . . ?
O11 Er2 C31 O13 -48.5(7) 4_575 . . . ?
O12 Er2 C31 O13 -94.0(7) 4_575 . . . ?
O14 Er2 C31 O13 174.1(11) . . . . ?
C23 Er2 C31 O13 -71.6(7) 4_575 . . . ?
O2 Er2 C31 C25 -112(12) . . . . ?
O8 Er2 C31 C25 116(12) 2_845 . . . ?
O15 Er2 C31 C25 86(12) 2_845 . . . ?
O5 Er2 C31 C25 162(12) . . . . ?
O13 Er2 C31 C25 49(12) . . . . ?
O11 Er2 C31 C25 0(12) 4_575 . . . ?
O12 Er2 C31 C25 -45(12) 4_575 . . . ?
O14 Er2 C31 C25 -137(13) . . . . ?
C23 Er2 C31 C25 -23(12) 4_575 . . . ?
C30 C29 C32 O15 -2.1(15) . . . . ?
C28 C29 C32 O15 174.8(10) . . . . ?
C30 C29 C32 O16 179.7(10) . . . . ?
C28 C29 C32 O16 -3.4(15) . . . . ?
N1 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 N1 0.4(19) . . . . ?
C35 C36 C37 C38 176.3(12) . . . . ?
N1 C37 C38 N4 -28.6(15) . . . . ?
C36 C37 C38 N4 155.3(12) . . . . ?
N2 C39 C40 C41 4(2) . . . . ?
C39 C40 C41 C42 -2(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 N2 3(2) . . . . ?
C41 C42 C43 C44 -175.5(15) . . . . ?
N2 C43 C44 N4 -27.1(17) . . . . ?
C42 C43 C44 N4 151.9(13) . . . . ?
N3 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 N3 1(2) . . . . ?
C47 C48 C49 C50 175.5(14) . . . . ?
N3 C49 C50 N4 -27.8(17) . . . . ?
C48 C49 C50 N4 156.9(14) . . . . ?
C34 C33 N1 C37 -1.2(18) . . . . ?
C34 C33 N1 Co1 179.1(9) . . . . ?
C36 C37 N1 C33 0.2(17) . . . . ?
C38 C37 N1 C33 -176.0(11) . . . . ?
C36 C37 N1 Co1 -180.0(9) . . . . ?
C38 C37 N1 Co1 3.8(14) . . . . ?
O3 Co1 N1 C33 23.4(10) . . . . ?
N3 Co1 N1 C33 -100.2(10) . . . . ?
N2 Co1 N1 C33 122.4(9) . . . . ?
N4 Co1 N1 C33 -167.1(10) . . . . ?
O3 Co1 N1 C37 -156.4(8) . . . . ?
N3 Co1 N1 C37 80.1(9) . . . . ?
N2 Co1 N1 C37 -57.4(9) . . . . ?
N4 Co1 N1 C37 13.1(8) . . . . ?
C40 C39 N2 C43 -2(2) . . . . ?
C40 C39 N2 Co1 178.0(10) . . . . ?
C42 C43 N2 C39 -2(2) . . . . ?
C44 C43 N2 C39 177.3(12) . . . . ?
C42 C43 N2 Co1 178.3(10) . . . . ?
C44 C43 N2 Co1 -2.8(15) . . . . ?
O3 Co1 N2 C39 21.1(11) . . . . ?
N1 Co1 N2 C39 -89.3(11) . . . . ?
N3 Co1 N2 C39 133.9(11) . . . . ?
N4 Co1 N2 C39 -160.3(12) . . . . ?
O3 Co1 N2 C43 -158.8(10) . . . . ?
N1 Co1 N2 C43 90.7(10) . . . . ?
N3 Co1 N2 C43 -46.0(11) . . . . ?
N4 Co1 N2 C43 19.7(9) . . . . ?
C46 C45 N3 C49 1(2) . . . . ?
C46 C45 N3 Co1 -178.0(11) . . . . ?
C48 C49 N3 C45 0(2) . . . . ?
C50 C49 N3 C45 -175.6(12) . . . . ?
C48 C49 N3 Co1 178.2(11) . . . . ?
C50 C49 N3 Co1 3.0(16) . . . . ?
O3 Co1 N3 C45 1.5(11) . . . . ?
N1 Co1 N3 C45 124.9(10) . . . . ?
N2 Co1 N3 C45 -101.5(10) . . . . ?
N4 Co1 N3 C45 -167.5(11) . . . . ?
O3 Co1 N3 C49 -177.0(9) . . . . ?
N1 Co1 N3 C49 -53.7(11) . . . . ?
N2 Co1 N3 C49 80.0(10) . . . . ?
N4 Co1 N3 C49 14.0(10) . . . . ?
C37 C38 N4 C44 149.8(11) . . . . ?
C37 C38 N4 C50 -81.8(13) . . . . ?
C37 C38 N4 Co1 36.3(12) . . . . ?
C43 C44 N4 C38 -74.9(13) . . . . ?
C43 C44 N4 C50 156.9(10) . . . . ?
C43 C44 N4 Co1 39.7(12) . . . . ?
C49 C50 N4 C38 153.6(11) . . . . ?
C49 C50 N4 C44 -78.5(14) . . . . ?
C49 C50 N4 Co1 36.6(13) . . . . ?
O3 Co1 N4 C38 95(2) . . . . ?
N1 Co1 N4 C38 -26.6(8) . . . . ?
N3 Co1 N4 C38 -148.6(9) . . . . ?
N2 Co1 N4 C38 87.3(8) . . . . ?
O3 Co1 N4 C44 -24(2) . . . . ?
N1 Co1 N4 C44 -145.2(9) . . . . ?
N3 Co1 N4 C44 92.8(8) . . . . ?
N2 Co1 N4 C44 -31.3(8) . . . . ?
O3 Co1 N4 C50 -144.5(18) . . . . ?
N1 Co1 N4 C50 94.4(9) . . . . ?
N3 Co1 N4 C50 -27.7(8) . . . . ?
N2 Co1 N4 C50 -151.7(9) . . . . ?
O2 C7 O1 Er1 -32(2) . . . . ?
C1 C7 O1 Er1 144.5(11) . . . . ?
O16 Er1 O1 C7 -117.9(14) 1_545 . . . ?
O7 Er1 O1 C7 -43.2(14) 2_845 . . . ?
O10 Er1 O1 C7 165.1(15) . . . . ?
OW1 Er1 O1 C7 -16(2) . . . . ?
O6 Er1 O1 C7 84.5(15) . . . . ?
O9 Er1 O1 C7 160.4(13) . . . . ?
O5 Er1 O1 C7 35.4(14) . . . . ?
C24 Er1 O1 C7 163.2(14) . . . . ?
C16 Er1 O1 C7 59.3(15) . . . . ?
O1 C7 O2 Er2 29(2) . . . . ?
C1 C7 O2 Er2 -147.4(9) . . . . ?
O8 Er2 O2 C7 54.3(11) 2_845 . . . ?
O15 Er2 O2 C7 23.1(14) 2_845 . . . ?
O5 Er2 O2 C7 -34.3(12) . . . . ?
O13 Er2 O2 C7 -135.1(11) . . . . ?
O11 Er2 O2 C7 128.4(11) 4_575 . . . ?
O12 Er2 O2 C7 171.4(12) 4_575 . . . ?
O14 Er2 O2 C7 -112.2(12) . . . . ?
C23 Er2 O2 C7 149.0(12) 4_575 . . . ?
C31 Er2 O2 C7 -123.4(12) . . . . ?
O4 C8 O3 Co1 0.2(19) . . . . ?
C5 C8 O3 Co1 178.6(8) . . . . ?
N1 Co1 O3 C8 -72.4(11) . . . . ?
N3 Co1 O3 C8 55.7(11) . . . . ?
N2 Co1 O3 C8 176.4(11) . . . . ?
N4 Co1 O3 C8 169.3(17) . . . . ?
O6 C16 O5 Er2 134.9(10) . . . . ?
C9 C16 O5 Er2 -49.4(16) . . . . ?
Er1 C16 O5 Er2 146.5(11) . . . . ?
O6 C16 O5 Er1 -11.6(11) . . . . ?
C9 C16 O5 Er1 164.1(9) . . . . ?
O2 Er2 O5 C16 -100.2(11) . . . . ?
O8 Er2 O5 C16 -176.3(12) 2_845 . . . ?
O15 Er2 O5 C16 108.8(11) 2_845 . . . ?
O13 Er2 O5 C16 31.3(12) . . . . ?
O11 Er2 O5 C16 130.5(12) 4_575 . . . ?
O12 Er2 O5 C16 -49.1(13) 4_575 . . . ?
O14 Er2 O5 C16 -17.8(11) . . . . ?
C23 Er2 O5 C16 -63(3) 4_575 . . . ?
C31 Er2 O5 C16 5.9(12) . . . . ?
O2 Er2 O5 Er1 38.7(4) . . . . ?
O8 Er2 O5 Er1 -37.3(4) 2_845 . . . ?
O15 Er2 O5 Er1 -112.3(4) 2_845 . . . ?
O13 Er2 O5 Er1 170.2(3) . . . . ?
O11 Er2 O5 Er1 -90.5(8) 4_575 . . . ?
O12 Er2 O5 Er1 89.9(5) 4_575 . . . ?
O14 Er2 O5 Er1 121.1(4) . . . . ?
C23 Er2 O5 Er1 76(3) 4_575 . . . ?
C31 Er2 O5 Er1 144.8(4) . . . . ?
O16 Er1 O5 C16 -143.0(7) 1_545 . . . ?
O1 Er1 O5 C16 117.8(6) . . . . ?
O7 Er1 O5 C16 -158.6(6) 2_845 . . . ?
O10 Er1 O5 C16 53.6(7) . . . . ?
OW1 Er1 O5 C16 -78.0(6) . . . . ?
O6 Er1 O5 C16 6.4(6) . . . . ?
O9 Er1 O5 C16 -12.6(7) . . . . ?
C24 Er1 O5 C16 19.7(8) . . . . ?
O16 Er1 O5 Er2 61.1(7) 1_545 . . . ?
O1 Er1 O5 Er2 -38.1(4) . . . . ?
O7 Er1 O5 Er2 45.5(4) 2_845 . . . ?
O10 Er1 O5 Er2 -102.3(4) . . . . ?
OW1 Er1 O5 Er2 126.1(4) . . . . ?
O6 Er1 O5 Er2 -149.5(5) . . . . ?
O9 Er1 O5 Er2 -168.5(3) . . . . ?
C24 Er1 O5 Er2 -136.2(4) . . . . ?
C16 Er1 O5 Er2 -155.9(8) . . . . ?
O5 C16 O6 Er1 12.4(11) . . . . ?
C9 C16 O6 Er1 -163.2(8) . . . . ?
O16 Er1 O6 C16 147.8(7) 1_545 . . . ?
O1 Er1 O6 C16 -77.2(7) . . . . ?
O7 Er1 O6 C16 12.1(8) 2_845 . . . ?
O10 Er1 O6 C16 -149.5(7) . . . . ?
OW1 Er1 O6 C16 82.7(7) . . . . ?
O9 Er1 O6 C16 156.4(7) . . . . ?
O5 Er1 O6 C16 -6.7(6) . . . . ?
C24 Er1 O6 C16 -176.1(7) . . . . ?
O8 C15 O7 Er1 7(2) . . . 2_855 ?
C13 C15 O7 Er1 -173.5(9) . . . 2_855 ?
O7 C15 O8 Er2 25.4(18) . . . 2_855 ?
C13 C15 O8 Er2 -153.8(8) . . . 2_855 ?
O10 C24 O9 Er1 -0.7(10) . . . . ?
C21 C24 O9 Er1 -179.9(9) . . . . ?
O16 Er1 O9 C24 -87.8(6) 1_545 . . . ?
O1 Er1 O9 C24 6.0(7) . . . . ?
O7 Er1 O9 C24 -132.7(7) 2_845 . . . ?
O10 Er1 O9 C24 0.4(6) . . . . ?
OW1 Er1 O9 C24 -175.3(7) . . . . ?
O6 Er1 O9 C24 96.9(6) . . . . ?
O5 Er1 O9 C24 112.7(6) . . . . ?
C16 Er1 O9 C24 107.0(6) . . . . ?
O9 C24 O10 Er1 0.8(11) . . . . ?
C21 C24 O10 Er1 -180.0(8) . . . . ?
O16 Er1 O10 C24 79.8(6) 1_545 . . . ?
O1 Er1 O10 C24 -175.8(7) . . . . ?
O7 Er1 O10 C24 132.7(6) 2_845 . . . ?
OW1 Er1 O10 C24 4.6(7) . . . . ?
O6 Er1 O10 C24 -71.8(6) . . . . ?
O9 Er1 O10 C24 -0.4(6) . . . . ?
O5 Er1 O10 C24 -107.7(6) . . . . ?
C16 Er1 O10 C24 -85.1(7) . . . . ?
O12 C23 O11 Er2 -5.9(12) . . . 4_576 ?
C17 C23 O11 Er2 172.4(9) . . . 4_576 ?
O11 C23 O12 Er2 5.8(12) . . . 4_576 ?
C17 C23 O12 Er2 -172.5(9) . . . 4_576 ?
O14 C31 O13 Er2 5.9(11) . . . . ?
C25 C31 O13 Er2 -176.7(8) . . . . ?
O2 Er2 O13 C31 25.1(8) . . . . ?
O8 Er2 O13 C31 -174.3(6) 2_845 . . . ?
O15 Er2 O13 C31 -142.8(7) 2_845 . . . ?
O5 Er2 O13 C31 -68.9(7) . . . . ?
O11 Er2 O13 C31 132.4(7) 4_575 . . . ?
O12 Er2 O13 C31 78.0(7) 4_575 . . . ?
O14 Er2 O13 C31 -3.3(6) . . . . ?
C23 Er2 O13 C31 105.4(7) 4_575 . . . ?
O13 C31 O14 Er2 -5.8(11) . . . . ?
C25 C31 O14 Er2 176.9(9) . . . . ?
O2 Er2 O14 C31 -155.6(7) . . . . ?
O8 Er2 O14 C31 173.5(7) 2_845 . . . ?
O15 Er2 O14 C31 51.7(7) 2_845 . . . ?
O5 Er2 O14 C31 116.9(7) . . . . ?
O13 Er2 O14 C31 3.3(6) . . . . ?
O11 Er2 O14 C31 -50.2(7) 4_575 . . . ?
O12 Er2 O14 C31 -79.9(7) 4_575 . . . ?
C23 Er2 O14 C31 -67.1(7) 4_575 . . . ?
O16 C32 O15 Er2 31(3) . . . 2_855 ?
C29 C32 O15 Er2 -147.2(17) . . . 2_855 ?
O15 C32 O16 Er1 56(3) . . . 1_565 ?
C29 C32 O16 Er1 -126(2) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.287
#===end

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 796885'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H36 Er2 N4 O17 Zn, 2(H2 O)'
_chemical_formula_sum            'C50 H40 Er2 N4 O19 Zn'
_chemical_formula_weight         1400.75

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'
Zn Zn 0.2839 1.4301 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.294(3)
_cell_length_b                   13.645(2)
_cell_length_c                   25.265(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.582(9)
_cell_angle_gamma                90
_cell_volume                     4918.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_process_details   
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46423
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.46
_reflns_number_total             11239
_reflns_number_gt                9085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO(Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.

For C41, some anisotropic displacement ellipsoids were rather elongated
which led us to use the ISOR restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+9.3596P] 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         11239
_refine_ls_number_parameters     685
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.83199(4) 0.65299(4) -0.01541(2) 0.03217(12) Uani 1 1 d . . .
Er1 Er 1.364509(13) 0.641174(12) 0.322147(7) 0.01832(5) Uani 1 1 d . . .
Er2 Er 1.350452(13) 0.876593(12) 0.208167(7) 0.01910(5) Uani 1 1 d . . .
C1 C 1.1170(3) 0.6476(3) 0.20227(16) 0.0240(9) Uani 1 1 d . . .
C2 C 1.0895(3) 0.5566(3) 0.22068(19) 0.0350(11) Uani 1 1 d . . .
H2 H 1.1166 0.5315 0.2523 0.042 Uiso 1 1 calc R . .
C3 C 1.0217(4) 0.5040(4) 0.1917(2) 0.0451(13) Uani 1 1 d . . .
H3 H 1.0042 0.4425 0.2035 0.054 Uiso 1 1 calc R . .
C4 C 0.9794(3) 0.5415(3) 0.1453(2) 0.0381(12) Uani 1 1 d . . .
H4 H 0.9342 0.5052 0.1259 0.046 Uiso 1 1 calc R . .
C5 C 1.0046(3) 0.6338(3) 0.12790(17) 0.0297(10) Uani 1 1 d . . .
C6 C 1.0740(3) 0.6865(3) 0.15620(17) 0.0251(9) Uani 1 1 d . . .
H6 H 1.0916 0.7478 0.1443 0.030 Uiso 1 1 calc R . .
C7 C 1.1953(3) 0.7033(3) 0.23093(17) 0.0254(9) Uani 1 1 d . . .
C8 C 0.9554(3) 0.6795(4) 0.07880(19) 0.0382(12) Uani 1 1 d . . .
C9 C 1.4337(3) 0.9390(3) 0.35958(16) 0.0204(8) Uani 1 1 d . . .
C10 C 1.4194(3) 0.9725(3) 0.41028(17) 0.0325(11) Uani 1 1 d . . .
H10 H 1.3862 0.9342 0.4331 0.039 Uiso 1 1 calc R . .
C11 C 1.4541(4) 1.0625(4) 0.42703(19) 0.0429(13) Uani 1 1 d . . .
H11 H 1.4444 1.0844 0.4611 0.051 Uiso 1 1 calc R . .
C12 C 1.5029(3) 1.1197(3) 0.39353(18) 0.0336(11) Uani 1 1 d . . .
H12 H 1.5249 1.1808 0.4048 0.040 Uiso 1 1 calc R . .
C13 C 1.5195(3) 1.0871(3) 0.34315(15) 0.0201(8) Uani 1 1 d . . .
C14 C 1.4854(3) 0.9965(3) 0.32634(15) 0.0209(8) Uani 1 1 d . . .
H14 H 1.4970 0.9739 0.2927 0.025 Uiso 1 1 calc R . .
C15 C 1.5718(3) 1.1503(3) 0.30606(17) 0.0242(9) Uani 1 1 d . . .
C16 C 1.3964(3) 0.8419(3) 0.34261(16) 0.0215(8) Uani 1 1 d . . .
C17 C 1.2428(3) 0.5266(3) 0.55693(17) 0.0290(10) Uani 1 1 d . . .
C18 C 1.1560(3) 0.4795(3) 0.55015(18) 0.0331(11) Uani 1 1 d . . .
H18 H 1.1241 0.4614 0.5796 0.040 Uiso 1 1 calc R . .
C19 C 1.1176(3) 0.4600(4) 0.49987(19) 0.0364(11) Uani 1 1 d . . .
H19 H 1.0617 0.4251 0.4955 0.044 Uiso 1 1 calc R . .
C20 C 1.1619(3) 0.4921(3) 0.45595(18) 0.0341(11) Uani 1 1 d . . .
H20 H 1.1338 0.4823 0.4221 0.041 Uiso 1 1 calc R . .
C21 C 1.2480(3) 0.5389(3) 0.46223(16) 0.0253(9) Uani 1 1 d . . .
C22 C 1.2893(3) 0.5533(3) 0.51256(17) 0.0277(10) Uani 1 1 d . . .
H22 H 1.3487 0.5810 0.5167 0.033 Uiso 1 1 calc R . .
C23 C 1.2826(3) 0.5526(3) 0.61076(17) 0.0293(10) Uani 1 1 d . . .
C24 C 1.2947(3) 0.5747(3) 0.41488(16) 0.0259(9) Uani 1 1 d . . .
C25 C 1.2836(3) 1.1576(3) 0.26963(16) 0.0234(9) Uani 1 1 d . . .
C26 C 1.1943(3) 1.1775(3) 0.28622(19) 0.0327(11) Uani 1 1 d . . .
H26 H 1.1494 1.1281 0.2859 0.039 Uiso 1 1 calc R . .
C27 C 1.1727(3) 1.2697(3) 0.3029(2) 0.0395(12) Uani 1 1 d . . .
H27 H 1.1125 1.2832 0.3128 0.047 Uiso 1 1 calc R . .
C28 C 1.2398(3) 1.3429(3) 0.3052(2) 0.0341(11) Uani 1 1 d . . .
H28 H 1.2246 1.4053 0.3169 0.041 Uiso 1 1 calc R . .
C29 C 1.3305(3) 1.3234(3) 0.29008(16) 0.0223(9) Uani 1 1 d . . .
C30 C 1.3505(3) 1.2310(3) 0.27096(16) 0.0221(9) Uani 1 1 d . . .
H30 H 1.4095 1.2183 0.2589 0.026 Uiso 1 1 calc R . .
C31 C 1.3062(3) 1.0568(3) 0.25090(17) 0.0230(9) Uani 1 1 d . . .
C32 C 1.4061(3) 1.3997(3) 0.29774(15) 0.0236(9) Uani 1 1 d . . .
C33 C 0.7104(3) 0.7798(4) 0.0495(2) 0.0392(12) Uani 1 1 d . . .
H33 H 0.7624 0.7798 0.0735 0.047 Uiso 1 1 calc R . .
C34 C 0.6318(4) 0.8322(4) 0.0615(2) 0.0476(13) Uani 1 1 d . . .
H34 H 0.6302 0.8670 0.0931 0.057 Uiso 1 1 calc R . .
C35 C 0.5563(4) 0.8311(4) 0.0251(3) 0.0571(17) Uani 1 1 d . . .
H35 H 0.5028 0.8666 0.0319 0.068 Uiso 1 1 calc R . .
C36 C 0.5585(4) 0.7789(4) -0.0204(3) 0.0518(15) Uani 1 1 d . . .
H36 H 0.5067 0.7776 -0.0446 0.062 Uiso 1 1 calc R . .
C37 C 0.6389(3) 0.7278(4) -0.0304(2) 0.0383(12) Uani 1 1 d . . .
C38 C 0.6449(3) 0.6641(4) -0.0790(2) 0.0465(13) Uani 1 1 d . . .
H38A H 0.6191 0.6000 -0.0721 0.056 Uiso 1 1 calc R . .
H38B H 0.6077 0.6931 -0.1084 0.056 Uiso 1 1 calc R . .
C39 C 0.7939(4) 0.4399(4) 0.0120(3) 0.0562(16) Uani 1 1 d . . .
H39 H 0.8137 0.4592 0.0462 0.067 Uiso 1 1 calc R . .
C40 C 0.7654(5) 0.3440(5) 0.0033(4) 0.080(2) Uani 1 1 d . . .
H40 H 0.7642 0.2994 0.0311 0.096 Uiso 1 1 calc R . .
C41 C 0.7394(5) 0.3173(5) -0.0472(4) 0.078(2) Uani 1 1 d U . .
H41 H 0.7211 0.2529 -0.0541 0.094 Uiso 1 1 calc R . .
C42 C 0.7395(4) 0.3831(5) -0.0882(3) 0.068(2) Uani 1 1 d . . .
H42 H 0.7231 0.3639 -0.1229 0.082 Uiso 1 1 calc R . .
C43 C 0.7645(3) 0.4786(4) -0.0763(2) 0.0483(15) Uani 1 1 d . . .
C44 C 0.7613(4) 0.5581(5) -0.1177(2) 0.0578(17) Uani 1 1 d . . .
H44A H 0.8207 0.5605 -0.1343 0.069 Uiso 1 1 calc R . .
H44B H 0.7125 0.5436 -0.1449 0.069 Uiso 1 1 calc R . .
C45 C 1.0087(4) 0.7384(4) -0.0562(2) 0.0521(15) Uani 1 1 d . . .
H45 H 1.0362 0.7182 -0.0236 0.062 Uiso 1 1 calc R . .
C46 C 1.0624(4) 0.7854(5) -0.0909(3) 0.0617(17) Uani 1 1 d . . .
H46 H 1.1253 0.7978 -0.0817 0.074 Uiso 1 1 calc R . .
C47 C 1.0249(5) 0.8140(5) -0.1386(3) 0.0687(19) Uani 1 1 d . . .
H47 H 1.0619 0.8448 -0.1626 0.082 Uiso 1 1 calc R . .
C48 C 0.9304(5) 0.7973(5) -0.1516(2) 0.0646(18) Uani 1 1 d . . .
H48 H 0.9028 0.8165 -0.1843 0.078 Uiso 1 1 calc R . .
C49 C 0.8788(4) 0.7511(4) -0.1143(2) 0.0477(14) Uani 1 1 d . . .
C50 C 0.7744(4) 0.7367(5) -0.1239(2) 0.0589(17) Uani 1 1 d . . .
H50A H 0.7419 0.7953 -0.1135 0.071 Uiso 1 1 calc R . .
H50B H 0.7594 0.7259 -0.1614 0.071 Uiso 1 1 calc R . .
N1 N 0.7144(3) 0.7287(3) 0.00414(16) 0.0353(9) Uani 1 1 d . . .
N2 N 0.7939(3) 0.5057(3) -0.02708(18) 0.0399(10) Uani 1 1 d . . .
N3 N 0.9167(3) 0.7203(3) -0.06759(16) 0.0390(10) Uani 1 1 d . . .
N4 N 0.7429(3) 0.6531(3) -0.09379(16) 0.0413(10) Uani 1 1 d . . .
O1 O 1.2321(2) 0.6652(3) 0.27249(13) 0.0423(9) Uani 1 1 d . . .
O2 O 1.2183(2) 0.7841(2) 0.21312(13) 0.0368(8) Uani 1 1 d . . .
O3 O 0.9058(3) 0.6202(3) 0.04957(14) 0.0503(10) Uani 1 1 d . . .
O4 O 0.9627(3) 0.7664(3) 0.07035(16) 0.0632(12) Uani 1 1 d . . .
O5 O 1.3943(2) 0.81651(19) 0.29402(11) 0.0250(6) Uani 1 1 d . . .
O6 O 1.3708(2) 0.7827(2) 0.37649(12) 0.0360(8) Uani 1 1 d . . .
O7 O 1.5763(3) 1.1218(2) 0.25945(13) 0.0413(8) Uani 1 1 d . . .
O8 O 1.6073(2) 1.2276(2) 0.32402(12) 0.0347(8) Uani 1 1 d . . .
O9 O 1.3818(2) 0.5872(2) 0.41605(12) 0.0318(7) Uani 1 1 d . . .
O10 O 1.2437(2) 0.5929(2) 0.37337(12) 0.0340(7) Uani 1 1 d . . .
O11 O 1.3659(3) 0.5838(3) 0.61752(13) 0.0500(10) Uani 1 1 d . . .
O12 O 1.2324(2) 0.5465(3) 0.64948(12) 0.0397(8) Uani 1 1 d . . .
O13 O 1.3746(2) 1.0466(2) 0.22093(12) 0.0284(7) Uani 1 1 d . . .
O14 O 1.2626(2) 0.9837(2) 0.26481(12) 0.0287(7) Uani 1 1 d . . .
O15 O 1.4874(2) 1.3785(2) 0.28745(12) 0.0309(7) Uani 1 1 d . . .
O16 O 1.3815(2) 1.4806(2) 0.31596(14) 0.0399(9) Uani 1 1 d . . .
OW1 O 1.5275(2) 0.6399(2) 0.34720(12) 0.0324(7) Uani 1 1 d . . .
OW2 O 0.8234(7) 0.3760(7) 0.1541(4) 0.192(4) Uani 1 1 d . . .
OW3 O 0.9877(4) 0.4297(4) 0.3494(3) 0.116(2) Uani 1 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
Zn1 0.0263(3) 0.0415(3) 0.0275(3) -0.0020(2) -0.0080(2) -0.0041(2)
Er1 0.02446(10) 0.01475(8) 0.01557(9) -0.00184(7) -0.00011(7) -0.00144(7)
Er2 0.02778(10) 0.01379(8) 0.01545(9) -0.00031(7) -0.00098(7) 0.00182(7)
C1 0.024(2) 0.025(2) 0.023(2) -0.0010(17) -0.0025(17) -0.0001(17)
C2 0.038(3) 0.033(2) 0.033(3) 0.009(2) -0.011(2) -0.003(2)
C3 0.051(3) 0.032(3) 0.050(3) 0.008(2) -0.013(3) -0.011(2)
C4 0.038(3) 0.033(2) 0.042(3) -0.005(2) -0.012(2) -0.010(2)
C5 0.028(2) 0.037(2) 0.023(2) -0.0015(19) -0.0065(18) 0.001(2)
C6 0.024(2) 0.028(2) 0.023(2) 0.0029(17) 0.0009(18) 0.0010(18)
C7 0.022(2) 0.032(2) 0.021(2) -0.0025(18) -0.0023(17) -0.0016(18)
C8 0.032(3) 0.051(3) 0.030(3) -0.002(2) -0.008(2) 0.009(2)
C9 0.024(2) 0.0171(19) 0.020(2) 0.0000(15) -0.0020(17) -0.0005(16)
C10 0.046(3) 0.031(2) 0.022(2) -0.0067(19) 0.016(2) -0.015(2)
C11 0.064(4) 0.040(3) 0.027(3) -0.013(2) 0.022(3) -0.016(3)
C12 0.048(3) 0.023(2) 0.032(3) -0.0128(19) 0.011(2) -0.010(2)
C13 0.023(2) 0.0178(19) 0.019(2) -0.0008(16) 0.0006(16) -0.0031(16)
C14 0.029(2) 0.022(2) 0.0117(19) -0.0011(15) -0.0016(16) 0.0023(17)
C15 0.026(2) 0.021(2) 0.025(2) 0.0049(17) -0.0007(18) 0.0011(17)
C16 0.026(2) 0.0166(18) 0.022(2) -0.0033(16) 0.0007(17) 0.0030(17)
C17 0.040(3) 0.027(2) 0.019(2) -0.0042(18) 0.003(2) -0.006(2)
C18 0.044(3) 0.037(3) 0.020(2) -0.0001(19) 0.008(2) -0.013(2)
C19 0.033(3) 0.047(3) 0.029(3) -0.005(2) 0.003(2) -0.015(2)
C20 0.035(3) 0.046(3) 0.021(2) -0.003(2) -0.002(2) -0.007(2)
C21 0.031(2) 0.027(2) 0.018(2) -0.0013(17) 0.0017(18) -0.0053(19)
C22 0.036(3) 0.024(2) 0.023(2) -0.0011(17) 0.0002(19) -0.0062(19)
C23 0.045(3) 0.027(2) 0.016(2) -0.0028(17) 0.001(2) -0.006(2)
C24 0.037(3) 0.022(2) 0.018(2) -0.0027(17) 0.0036(19) -0.0036(19)
C25 0.032(2) 0.0163(18) 0.022(2) -0.0018(16) 0.0025(18) 0.0020(17)
C26 0.032(3) 0.025(2) 0.041(3) -0.005(2) 0.009(2) -0.006(2)
C27 0.026(2) 0.035(3) 0.060(3) -0.012(2) 0.019(2) -0.001(2)
C28 0.032(2) 0.023(2) 0.048(3) -0.009(2) 0.009(2) 0.005(2)
C29 0.027(2) 0.0160(18) 0.024(2) 0.0012(16) 0.0011(18) 0.0019(17)
C30 0.024(2) 0.0171(19) 0.025(2) -0.0017(16) 0.0044(18) 0.0018(17)
C31 0.027(2) 0.018(2) 0.023(2) -0.0010(16) -0.0026(18) -0.0001(17)
C32 0.039(3) 0.0156(19) 0.016(2) 0.0054(16) -0.0011(18) -0.0018(18)
C33 0.035(3) 0.038(3) 0.044(3) 0.002(2) -0.007(2) 0.000(2)
C34 0.049(3) 0.045(3) 0.049(3) 0.000(3) 0.008(3) 0.006(3)
C35 0.038(3) 0.050(3) 0.085(5) 0.014(3) 0.013(3) 0.015(3)
C36 0.030(3) 0.059(4) 0.065(4) 0.023(3) -0.008(3) 0.007(3)
C37 0.026(2) 0.048(3) 0.040(3) 0.011(2) -0.005(2) -0.009(2)
C38 0.030(3) 0.066(4) 0.042(3) 0.009(3) -0.018(2) -0.009(3)
C39 0.046(3) 0.044(3) 0.077(5) 0.000(3) -0.010(3) 0.006(3)
C40 0.065(5) 0.043(4) 0.128(7) 0.006(4) -0.013(5) 0.005(3)
C41 0.061(4) 0.047(3) 0.125(6) -0.024(4) -0.012(4) 0.008(3)
C42 0.033(3) 0.075(4) 0.095(5) -0.052(4) -0.007(3) 0.000(3)
C43 0.025(3) 0.064(4) 0.056(4) -0.029(3) 0.000(2) -0.002(3)
C44 0.039(3) 0.096(5) 0.038(3) -0.025(3) 0.000(3) -0.018(3)
C45 0.034(3) 0.070(4) 0.051(4) 0.007(3) -0.001(3) -0.014(3)
C46 0.042(3) 0.080(4) 0.064(4) 0.004(4) 0.000(3) -0.021(3)
C47 0.059(4) 0.076(5) 0.072(5) 0.012(4) 0.019(4) -0.020(4)
C48 0.066(4) 0.087(5) 0.041(4) 0.022(3) 0.006(3) -0.010(4)
C49 0.035(3) 0.065(4) 0.042(3) 0.011(3) -0.002(2) -0.008(3)
C50 0.047(3) 0.092(5) 0.036(3) 0.025(3) -0.011(3) -0.014(3)
N1 0.027(2) 0.039(2) 0.038(2) 0.0001(18) -0.0065(18) -0.0014(18)
N2 0.032(2) 0.041(2) 0.046(3) -0.009(2) -0.007(2) -0.0025(19)
N3 0.030(2) 0.050(3) 0.036(2) 0.003(2) -0.0049(18) -0.0099(19)
N4 0.029(2) 0.061(3) 0.032(2) -0.001(2) -0.0078(18) -0.008(2)
O1 0.0364(19) 0.059(2) 0.0288(18) 0.0148(16) -0.0153(15) -0.0169(17)
O2 0.0324(18) 0.0316(17) 0.045(2) 0.0042(15) -0.0104(15) -0.0081(14)
O3 0.051(2) 0.061(2) 0.036(2) 0.0012(18) -0.0261(17) -0.0064(19)
O4 0.085(3) 0.044(2) 0.056(3) 0.0128(19) -0.034(2) -0.002(2)
O5 0.0363(17) 0.0203(14) 0.0182(15) -0.0036(11) -0.0006(13) -0.0041(13)
O6 0.067(2) 0.0193(15) 0.0226(16) -0.0032(12) 0.0126(16) -0.0144(15)
O7 0.058(2) 0.0405(19) 0.0264(18) 0.0012(15) 0.0128(16) -0.0123(17)
O8 0.052(2) 0.0197(15) 0.0318(18) 0.0060(13) -0.0056(16) -0.0102(14)
O9 0.0327(18) 0.0371(17) 0.0255(17) 0.0036(14) 0.0011(14) -0.0098(14)
O10 0.0285(17) 0.050(2) 0.0231(16) 0.0071(14) 0.0032(13) 0.0026(15)
O11 0.055(2) 0.075(3) 0.0207(17) -0.0136(17) 0.0055(16) -0.036(2)
O12 0.040(2) 0.059(2) 0.0200(17) -0.0061(15) 0.0027(15) -0.0117(17)
O13 0.0296(17) 0.0186(14) 0.0379(18) -0.0061(13) 0.0099(14) -0.0013(13)
O14 0.0397(18) 0.0211(15) 0.0261(17) -0.0017(12) 0.0083(14) -0.0059(14)
O15 0.0284(17) 0.0266(16) 0.0379(18) 0.0003(14) 0.0023(14) -0.0048(13)
O16 0.055(2) 0.0153(14) 0.051(2) -0.0059(14) 0.0167(18) -0.0049(15)
OW1 0.0271(16) 0.0415(18) 0.0283(17) -0.0090(14) 0.0000(13) -0.0020(14)
OW2 0.197(9) 0.187(8) 0.199(9) -0.058(7) 0.075(7) -0.041(7)
OW3 0.096(4) 0.082(4) 0.176(7) -0.025(4) 0.035(4) -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
Zn1 O3 1.947(3) . ?
Zn1 N1 2.060(4) . ?
Zn1 N3 2.061(4) . ?
Zn1 N2 2.099(4) . ?
Zn1 N4 2.287(4) . ?
Er1 O16 2.211(3) 1_545 ?
Er1 O1 2.229(3) . ?
Er1 O7 2.292(3) 2_845 ?
Er1 O10 2.318(3) . ?
Er1 O6 2.368(3) . ?
Er1 OW1 2.376(3) . ?
Er1 O9 2.482(3) . ?
Er1 O5 2.539(3) . ?
Er1 C24 2.757(4) . ?
Er1 C16 2.819(4) . ?
Er2 O2 2.282(3) . ?
Er2 O8 2.285(3) 2_845 ?
Er2 O15 2.314(3) 2_845 ?
Er2 O13 2.365(3) . ?
Er2 O5 2.367(3) . ?
Er2 O11 2.377(3) 4_575 ?
Er2 O12 2.416(3) 4_575 ?
Er2 O14 2.447(3) . ?
Er2 C23 2.763(4) 4_575 ?
Er2 C31 2.775(4) . ?
C1 C6 1.388(6) . ?
C1 C2 1.391(6) . ?
C1 C7 1.501(6) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(6) . ?
C5 C8 1.521(6) . ?
C6 H6 0.9300 . ?
C7 O2 1.242(5) . ?
C7 O1 1.257(5) . ?
C8 O4 1.211(6) . ?
C8 O3 1.280(6) . ?
C9 C10 1.387(6) . ?
C9 C14 1.394(6) . ?
C9 C16 1.482(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 C15 1.506(6) . ?
C14 H14 0.9300 . ?
C15 O8 1.244(5) . ?
C15 O7 1.246(5) . ?
C16 O6 1.248(5) . ?
C16 O5 1.274(5) . ?
C17 C22 1.387(6) . ?
C17 C18 1.399(6) . ?
C17 C23 1.484(6) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(6) . ?
C21 C24 1.488(6) . ?
C22 H22 0.9300 . ?
C23 O12 1.252(5) . ?
C23 O11 1.265(6) . ?
C23 Er2 2.763(4) 4_576 ?
C24 O9 1.256(5) . ?
C24 O10 1.264(5) . ?
C25 C30 1.384(6) . ?
C25 C26 1.396(6) . ?
C25 C31 1.496(5) . ?
C26 C27 1.368(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(5) . ?
C29 C32 1.505(6) . ?
C30 H30 0.9300 . ?
C31 O14 1.239(5) . ?
C31 O13 1.281(5) . ?
C32 O15 1.241(5) . ?
C32 O16 1.254(5) . ?
C33 N1 1.344(6) . ?
C33 C34 1.381(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(7) . ?
C36 H36 0.9300 . ?
C37 N1 1.345(6) . ?
C37 C38 1.510(7) . ?
C38 N4 1.479(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N2 1.334(7) . ?
C39 C40 1.385(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.355(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(8) . ?
C42 H42 0.9300 . ?
C43 N2 1.340(7) . ?
C43 C44 1.506(9) . ?
C44 N4 1.460(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N3 1.352(6) . ?
C45 C46 1.362(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.344(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(7) . ?
C48 H48 0.9300 . ?
C49 N3 1.335(7) . ?
C49 C50 1.509(7) . ?
C50 N4 1.459(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O7 Er1 2.292(3) 2_855 ?
O8 Er2 2.285(3) 2_855 ?
O11 Er2 2.377(3) 4_576 ?
O12 Er2 2.416(3) 4_576 ?
O15 Er2 2.314(3) 2_855 ?
O16 Er1 2.211(3) 1_565 ?

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
O3 Zn1 N1 108.68(17) . . ?
O3 Zn1 N3 109.45(16) . . ?
N1 Zn1 N3 116.79(16) . . ?
O3 Zn1 N2 91.16(16) . . ?
N1 Zn1 N2 107.81(16) . . ?
N3 Zn1 N2 119.65(17) . . ?
O3 Zn1 N4 166.74(16) . . ?
N1 Zn1 N4 77.79(16) . . ?
N3 Zn1 N4 76.32(15) . . ?
N2 Zn1 N4 75.72(16) . . ?
O16 Er1 O1 101.49(13) 1_545 . ?
O16 Er1 O7 76.91(12) 1_545 2_845 ?
O1 Er1 O7 81.88(13) . 2_845 ?
O16 Er1 O10 81.19(12) 1_545 . ?
O1 Er1 O10 73.73(11) . . ?
O7 Er1 O10 143.04(12) 2_845 . ?
O16 Er1 O6 148.09(12) 1_545 . ?
O1 Er1 O6 101.92(13) . . ?
O7 Er1 O6 127.80(11) 2_845 . ?
O10 Er1 O6 84.88(11) . . ?
O16 Er1 OW1 84.34(12) 1_545 . ?
O1 Er1 OW1 159.26(11) . . ?
O7 Er1 OW1 80.10(12) 2_845 . ?
O10 Er1 OW1 127.00(11) . . ?
O6 Er1 OW1 81.40(11) . . ?
O16 Er1 O9 76.63(12) 1_545 . ?
O1 Er1 O9 127.75(11) . . ?
O7 Er1 O9 143.63(11) 2_845 . ?
O10 Er1 O9 54.21(10) . . ?
O6 Er1 O9 71.93(10) . . ?
OW1 Er1 O9 72.88(10) . . ?
O16 Er1 O5 153.22(11) 1_545 . ?
O1 Er1 O5 81.69(11) . . ?
O7 Er1 O5 77.26(10) 2_845 . ?
O10 Er1 O5 124.61(10) . . ?
O6 Er1 O5 52.61(9) . . ?
OW1 Er1 O5 84.41(10) . . ?
O9 Er1 O5 122.59(9) . . ?
O16 Er1 C24 77.37(12) 1_545 . ?
O1 Er1 C24 100.77(13) . . ?
O7 Er1 C24 154.15(12) 2_845 . ?
O10 Er1 C24 27.11(12) . . ?
O6 Er1 C24 77.19(11) . . ?
OW1 Er1 C24 99.93(12) . . ?
O9 Er1 C24 27.10(11) . . ?
O5 Er1 C24 128.59(10) . . ?
O16 Er1 C16 163.43(13) 1_545 . ?
O1 Er1 C16 94.72(12) . . ?
O7 Er1 C16 102.29(12) 2_845 . ?
O10 Er1 C16 106.94(12) . . ?
O6 Er1 C16 26.02(11) . . ?
OW1 Er1 C16 79.26(11) . . ?
O9 Er1 C16 96.18(11) . . ?
O5 Er1 C16 26.86(10) . . ?
C24 Er1 C16 103.10(12) . . ?
O2 Er2 O8 76.43(12) . 2_845 ?
O2 Er2 O15 146.48(11) . 2_845 ?
O8 Er2 O15 74.96(11) 2_845 2_845 ?
O2 Er2 O13 130.52(11) . . ?
O8 Er2 O13 151.87(11) 2_845 . ?
O15 Er2 O13 81.10(10) 2_845 . ?
O2 Er2 O5 86.05(11) . . ?
O8 Er2 O5 87.54(10) 2_845 . ?
O15 Er2 O5 75.67(10) 2_845 . ?
O13 Er2 O5 100.77(10) . . ?
O2 Er2 O11 107.80(13) . 4_575 ?
O8 Er2 O11 79.46(12) 2_845 4_575 ?
O15 Er2 O11 83.73(12) 2_845 4_575 ?
O13 Er2 O11 83.49(12) . 4_575 ?
O5 Er2 O11 157.94(11) . 4_575 ?
O2 Er2 O12 74.05(12) . 4_575 ?
O8 Er2 O12 111.00(12) 2_845 4_575 ?
O15 Er2 O12 133.15(11) 2_845 4_575 ?
O13 Er2 O12 75.39(12) . 4_575 ?
O5 Er2 O12 148.01(10) . 4_575 ?
O11 Er2 O12 54.05(11) 4_575 4_575 ?
O2 Er2 O14 80.88(11) . . ?
O8 Er2 O14 153.70(11) 2_845 . ?
O15 Er2 O14 120.98(10) 2_845 . ?
O13 Er2 O14 53.85(9) . . ?
O5 Er2 O14 77.71(10) . . ?
O11 Er2 O14 120.63(11) 4_575 . ?
O12 Er2 O14 74.63(11) 4_575 . ?
O2 Er2 C23 89.82(13) . 4_575 ?
O8 Er2 C23 94.60(12) 2_845 4_575 ?
O15 Er2 C23 109.48(13) 2_845 4_575 ?
O13 Er2 C23 79.53(12) . 4_575 ?
O5 Er2 C23 174.77(12) . 4_575 ?
O11 Er2 C23 27.19(12) 4_575 4_575 ?
O12 Er2 C23 26.92(12) 4_575 4_575 ?
O14 Er2 C23 98.49(12) . 4_575 ?
O2 Er2 C31 105.04(12) . . ?
O8 Er2 C31 177.25(12) 2_845 . ?
O15 Er2 C31 102.92(11) 2_845 . ?
O13 Er2 C31 27.41(11) . . ?
O5 Er2 C31 90.24(11) . . ?
O11 Er2 C31 102.14(12) 4_575 . ?
O12 Er2 C31 71.72(12) 4_575 . ?
O14 Er2 C31 26.51(11) . . ?
C23 Er2 C31 87.75(12) 4_575 . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 119.3(4) . . ?
C2 C1 C7 120.6(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C8 119.2(4) . . ?
C4 C5 C8 121.0(4) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 124.3(4) . . ?
O2 C7 C1 118.7(4) . . ?
O1 C7 C1 117.0(4) . . ?
O4 C8 O3 124.6(5) . . ?
O4 C8 C5 120.3(5) . . ?
O3 C8 C5 115.0(4) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 C16 119.4(4) . . ?
C14 C9 C16 121.6(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 C15 120.6(4) . . ?
C14 C13 C15 120.0(4) . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O8 C15 O7 124.5(4) . . ?
O8 C15 C13 117.8(4) . . ?
O7 C15 C13 117.8(4) . . ?
O6 C16 O5 119.7(4) . . ?
O6 C16 C9 119.7(4) . . ?
O5 C16 C9 120.5(4) . . ?
O6 C16 Er1 56.4(2) . . ?
O5 C16 Er1 64.25(19) . . ?
C9 C16 Er1 166.7(3) . . ?
C22 C17 C18 119.2(4) . . ?
C22 C17 C23 120.2(4) . . ?
C18 C17 C23 120.6(4) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 C24 120.4(4) . . ?
C20 C21 C24 119.9(4) . . ?
C21 C22 C17 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O12 C23 O11 119.8(4) . . ?
O12 C23 C17 119.6(4) . . ?
O11 C23 C17 120.5(4) . . ?
O12 C23 Er2 60.9(2) . 4_576 ?
O11 C23 Er2 59.1(2) . 4_576 ?
C17 C23 Er2 173.2(3) . 4_576 ?
O9 C24 O10 120.8(4) . . ?
O9 C24 C21 121.3(4) . . ?
O10 C24 C21 117.9(4) . . ?
O9 C24 Er1 64.2(2) . . ?
O10 C24 Er1 56.7(2) . . ?
C21 C24 Er1 174.6(3) . . ?
C30 C25 C26 119.7(4) . . ?
C30 C25 C31 120.7(4) . . ?
C26 C25 C31 119.5(4) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 C32 120.8(4) . . ?
C28 C29 C32 120.2(4) . . ?
C25 C30 C29 120.6(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O14 C31 O13 119.8(4) . . ?
O14 C31 C25 121.9(4) . . ?
O13 C31 C25 118.3(4) . . ?
O14 C31 Er2 61.8(2) . . ?
O13 C31 Er2 58.20(19) . . ?
C25 C31 Er2 175.3(3) . . ?
O15 C32 O16 124.7(4) . . ?
O15 C32 C29 119.0(4) . . ?
O16 C32 C29 116.2(4) . . ?
N1 C33 C34 122.3(5) . . ?
N1 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 117.6(5) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N1 C37 C36 121.2(5) . . ?
N1 C37 C38 116.7(4) . . ?
C36 C37 C38 122.0(5) . . ?
N4 C38 C37 111.5(4) . . ?
N4 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
N4 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N2 C39 C40 122.1(7) . . ?
N2 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 117.7(7) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C40 C41 C42 121.5(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 117.7(7) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
N2 C43 C42 121.7(6) . . ?
N2 C43 C44 116.1(5) . . ?
C42 C43 C44 122.2(6) . . ?
N4 C44 C43 110.6(4) . . ?
N4 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N3 C45 C46 121.9(6) . . ?
N3 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.5(6) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 117.7(6) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
N3 C49 C48 122.7(5) . . ?
N3 C49 C50 116.4(5) . . ?
C48 C49 C50 120.8(5) . . ?
N4 C50 C49 110.6(5) . . ?
N4 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C33 N1 C37 118.9(4) . . ?
C33 N1 Zn1 122.9(3) . . ?
C37 N1 Zn1 118.2(3) . . ?
C39 N2 C43 119.2(5) . . ?
C39 N2 Zn1 123.5(4) . . ?
C43 N2 Zn1 117.3(4) . . ?
C49 N3 C45 117.9(5) . . ?
C49 N3 Zn1 118.9(3) . . ?
C45 N3 Zn1 123.2(4) . . ?
C50 N4 C44 114.1(5) . . ?
C50 N4 C38 112.4(4) . . ?
C44 N4 C38 113.1(4) . . ?
C50 N4 Zn1 106.2(3) . . ?
C44 N4 Zn1 104.6(3) . . ?
C38 N4 Zn1 105.4(3) . . ?
C7 O1 Er1 145.8(3) . . ?
C7 O2 Er2 138.5(3) . . ?
C8 O3 Zn1 126.3(3) . . ?
C16 O5 Er2 141.1(2) . . ?
C16 O5 Er1 88.9(2) . . ?
Er2 O5 Er1 122.91(11) . . ?
C16 O6 Er1 97.6(2) . . ?
C15 O7 Er1 149.1(3) . 2_855 ?
C15 O8 Er2 137.4(3) . 2_855 ?
C24 O9 Er1 88.7(2) . . ?
C24 O10 Er1 96.2(3) . . ?
C23 O11 Er2 93.7(3) . 4_576 ?
C23 O12 Er2 92.2(3) . 4_576 ?
C31 O13 Er2 94.4(2) . . ?
C31 O14 Er2 91.7(2) . . ?
C32 O15 Er2 160.2(3) . 2_855 ?
C32 O16 Er1 158.8(3) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(7) . . . . ?
C7 C1 C2 C3 -175.7(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C3 C4 C5 C8 -176.5(5) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C8 C5 C6 C1 177.4(4) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
C7 C1 C6 C5 176.9(4) . . . . ?
C6 C1 C7 O2 1.4(6) . . . . ?
C2 C1 C7 O2 179.6(4) . . . . ?
C6 C1 C7 O1 179.9(4) . . . . ?
C2 C1 C7 O1 -1.9(6) . . . . ?
C6 C5 C8 O4 -14.5(7) . . . . ?
C4 C5 C8 O4 163.8(5) . . . . ?
C6 C5 C8 O3 167.4(4) . . . . ?
C4 C5 C8 O3 -14.3(7) . . . . ?
C14 C9 C10 C11 1.4(7) . . . . ?
C16 C9 C10 C11 179.5(5) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C13 C15 179.1(5) . . . . ?
C12 C13 C14 C9 0.8(6) . . . . ?
C15 C13 C14 C9 -177.5(4) . . . . ?
C10 C9 C14 C13 -1.9(6) . . . . ?
C16 C9 C14 C13 -180.0(4) . . . . ?
C12 C13 C15 O8 7.1(6) . . . . ?
C14 C13 C15 O8 -174.7(4) . . . . ?
C12 C13 C15 O7 -172.7(4) . . . . ?
C14 C13 C15 O7 5.5(6) . . . . ?
C10 C9 C16 O6 -15.3(6) . . . . ?
C14 C9 C16 O6 162.8(4) . . . . ?
C10 C9 C16 O5 168.0(4) . . . . ?
C14 C9 C16 O5 -14.0(6) . . . . ?
C10 C9 C16 Er1 -84.5(13) . . . . ?
C14 C9 C16 Er1 93.6(13) . . . . ?
O16 Er1 C16 O6 -84.3(5) 1_545 . . . ?
O1 Er1 C16 O6 107.7(3) . . . . ?
O7 Er1 C16 O6 -169.6(3) 2_845 . . . ?
O10 Er1 C16 O6 33.2(3) . . . . ?
OW1 Er1 C16 O6 -92.4(3) . . . . ?
O9 Er1 C16 O6 -21.2(3) . . . . ?
O5 Er1 C16 O6 168.7(4) . . . . ?
C24 Er1 C16 O6 5.4(3) . . . . ?
O16 Er1 C16 O5 107.0(4) 1_545 . . . ?
O1 Er1 C16 O5 -61.1(2) . . . . ?
O7 Er1 C16 O5 21.6(3) 2_845 . . . ?
O10 Er1 C16 O5 -135.5(2) . . . . ?
O6 Er1 C16 O5 -168.7(4) . . . . ?
OW1 Er1 C16 O5 98.9(2) . . . . ?
O9 Er1 C16 O5 170.1(2) . . . . ?
C24 Er1 C16 O5 -163.3(2) . . . . ?
O16 Er1 C16 C9 -7.3(15) 1_545 . . . ?
O1 Er1 C16 C9 -175.3(12) . . . . ?
O7 Er1 C16 C9 -92.6(12) 2_845 . . . ?
O10 Er1 C16 C9 110.3(12) . . . . ?
O6 Er1 C16 C9 77.0(12) . . . . ?
OW1 Er1 C16 C9 -15.4(12) . . . . ?
O9 Er1 C16 C9 55.9(13) . . . . ?
O5 Er1 C16 C9 -114.3(13) . . . . ?
C24 Er1 C16 C9 82.5(13) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C23 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 -4.0(8) . . . . ?
C18 C19 C20 C21 3.9(8) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C19 C20 C21 C24 -179.0(4) . . . . ?
C20 C21 C22 C17 -3.9(7) . . . . ?
C24 C21 C22 C17 175.1(4) . . . . ?
C18 C17 C22 C21 3.8(7) . . . . ?
C23 C17 C22 C21 -172.9(4) . . . . ?
C22 C17 C23 O12 165.5(4) . . . . ?
C18 C17 C23 O12 -11.2(7) . . . . ?
C22 C17 C23 O11 -12.2(7) . . . . ?
C18 C17 C23 O11 171.1(5) . . . . ?
C22 C17 C23 Er2 73(3) . . . 4_576 ?
C18 C17 C23 Er2 -104(3) . . . 4_576 ?
C22 C21 C24 O9 24.7(6) . . . . ?
C20 C21 C24 O9 -156.3(4) . . . . ?
C22 C21 C24 O10 -154.9(4) . . . . ?
C20 C21 C24 O10 24.2(6) . . . . ?
C22 C21 C24 Er1 -157(3) . . . . ?
C20 C21 C24 Er1 22(3) . . . . ?
O16 Er1 C24 O9 85.3(3) 1_545 . . . ?
O1 Er1 C24 O9 -175.2(2) . . . . ?
O7 Er1 C24 O9 91.2(4) 2_845 . . . ?
O10 Er1 C24 O9 -179.4(4) . . . . ?
O6 Er1 C24 O9 -75.3(2) . . . . ?
OW1 Er1 C24 O9 3.4(3) . . . . ?
O5 Er1 C24 O9 -87.3(3) . . . . ?
C16 Er1 C24 O9 -77.7(3) . . . . ?
O16 Er1 C24 O10 -95.3(3) 1_545 . . . ?
O1 Er1 C24 O10 4.2(3) . . . . ?
O7 Er1 C24 O10 -89.4(4) 2_845 . . . ?
O6 Er1 C24 O10 104.1(3) . . . . ?
OW1 Er1 C24 O10 -177.2(2) . . . . ?
O9 Er1 C24 O10 179.4(4) . . . . ?
O5 Er1 C24 O10 92.1(3) . . . . ?
C16 Er1 C24 O10 101.6(3) . . . . ?
O16 Er1 C24 C21 -94(3) 1_545 . . . ?
O1 Er1 C24 C21 6(3) . . . . ?
O7 Er1 C24 C21 -88(3) 2_845 . . . ?
O10 Er1 C24 C21 2(3) . . . . ?
O6 Er1 C24 C21 106(3) . . . . ?
OW1 Er1 C24 C21 -175(3) . . . . ?
O9 Er1 C24 C21 -179(100) . . . . ?
O5 Er1 C24 C21 94(3) . . . . ?
C16 Er1 C24 C21 103(3) . . . . ?
C30 C25 C26 C27 1.0(7) . . . . ?
C31 C25 C26 C27 -179.4(4) . . . . ?
C25 C26 C27 C28 -2.2(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 2.4(7) . . . . ?
C27 C28 C29 C32 -173.8(4) . . . . ?
C26 C25 C30 C29 1.9(6) . . . . ?
C31 C25 C30 C29 -177.7(4) . . . . ?
C28 C29 C30 C25 -3.6(6) . . . . ?
C32 C29 C30 C25 172.6(4) . . . . ?
C30 C25 C31 O14 155.7(4) . . . . ?
C26 C25 C31 O14 -23.9(6) . . . . ?
C30 C25 C31 O13 -22.2(6) . . . . ?
C26 C25 C31 O13 158.3(4) . . . . ?
C30 C25 C31 Er2 -63(4) . . . . ?
C26 C25 C31 Er2 117(4) . . . . ?
O2 Er2 C31 O14 25.0(3) . . . . ?
O8 Er2 C31 O14 -97(3) 2_845 . . . ?
O15 Er2 C31 O14 -136.3(2) 2_845 . . . ?
O13 Er2 C31 O14 -174.4(4) . . . . ?
O5 Er2 C31 O14 -61.0(3) . . . . ?
O11 Er2 C31 O14 137.4(3) 4_575 . . . ?
O12 Er2 C31 O14 92.1(3) 4_575 . . . ?
C23 Er2 C31 O14 114.2(3) 4_575 . . . ?
O2 Er2 C31 O13 -160.6(2) . . . . ?
O8 Er2 C31 O13 77(3) 2_845 . . . ?
O15 Er2 C31 O13 38.1(3) 2_845 . . . ?
O5 Er2 C31 O13 113.4(2) . . . . ?
O11 Er2 C31 O13 -48.2(3) 4_575 . . . ?
O12 Er2 C31 O13 -93.5(3) 4_575 . . . ?
O14 Er2 C31 O13 174.4(4) . . . . ?
C23 Er2 C31 O13 -71.4(3) 4_575 . . . ?
O2 Er2 C31 C25 -118(4) . . . . ?
O8 Er2 C31 C25 120(4) 2_845 . . . ?
O15 Er2 C31 C25 81(4) 2_845 . . . ?
O13 Er2 C31 C25 43(4) . . . . ?
O5 Er2 C31 C25 156(4) . . . . ?
O11 Er2 C31 C25 -6(4) 4_575 . . . ?
O12 Er2 C31 C25 -51(4) 4_575 . . . ?
O14 Er2 C31 C25 -143(4) . . . . ?
C23 Er2 C31 C25 -29(4) 4_575 . . . ?
C30 C29 C32 O15 -1.1(6) . . . . ?
C28 C29 C32 O15 175.1(4) . . . . ?
C30 C29 C32 O16 -179.0(4) . . . . ?
C28 C29 C32 O16 -2.8(6) . . . . ?
N1 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C34 C35 C36 C37 -1.1(9) . . . . ?
C35 C36 C37 N1 0.1(8) . . . . ?
C35 C36 C37 C38 176.9(5) . . . . ?
N1 C37 C38 N4 -28.1(6) . . . . ?
C36 C37 C38 N4 154.9(5) . . . . ?
N2 C39 C40 C41 1.8(10) . . . . ?
C39 C40 C41 C42 -1.2(11) . . . . ?
C40 C41 C42 C43 -1.7(10) . . . . ?
C41 C42 C43 N2 4.3(9) . . . . ?
C41 C42 C43 C44 -176.1(6) . . . . ?
N2 C43 C44 N4 -29.9(6) . . . . ?
C42 C43 C44 N4 150.5(5) . . . . ?
N3 C45 C46 C47 -1.1(10) . . . . ?
C45 C46 C47 C48 1.5(11) . . . . ?
C46 C47 C48 C49 -0.1(11) . . . . ?
C47 C48 C49 N3 -1.8(10) . . . . ?
C47 C48 C49 C50 175.7(6) . . . . ?
N3 C49 C50 N4 -27.7(8) . . . . ?
C48 C49 C50 N4 154.6(6) . . . . ?
C34 C33 N1 C37 -0.7(7) . . . . ?
C34 C33 N1 Zn1 178.4(4) . . . . ?
C36 C37 N1 C33 0.8(7) . . . . ?
C38 C37 N1 C33 -176.2(4) . . . . ?
C36 C37 N1 Zn1 -178.4(4) . . . . ?
C38 C37 N1 Zn1 4.6(6) . . . . ?
O3 Zn1 N1 C33 24.6(4) . . . . ?
N3 Zn1 N1 C33 -99.7(4) . . . . ?
N2 Zn1 N1 C33 122.2(4) . . . . ?
N4 Zn1 N1 C33 -167.4(4) . . . . ?
O3 Zn1 N1 C37 -156.2(3) . . . . ?
N3 Zn1 N1 C37 79.4(4) . . . . ?
N2 Zn1 N1 C37 -58.7(4) . . . . ?
N4 Zn1 N1 C37 11.8(3) . . . . ?
C40 C39 N2 C43 0.7(8) . . . . ?
C40 C39 N2 Zn1 177.8(5) . . . . ?
C42 C43 N2 C39 -3.8(8) . . . . ?
C44 C43 N2 C39 176.6(5) . . . . ?
C42 C43 N2 Zn1 178.9(4) . . . . ?
C44 C43 N2 Zn1 -0.7(6) . . . . ?
O3 Zn1 N2 C39 23.4(4) . . . . ?
N1 Zn1 N2 C39 -86.6(4) . . . . ?
N3 Zn1 N2 C39 136.7(4) . . . . ?
N4 Zn1 N2 C39 -158.5(5) . . . . ?
O3 Zn1 N2 C43 -159.4(4) . . . . ?
N1 Zn1 N2 C43 90.5(4) . . . . ?
N3 Zn1 N2 C43 -46.1(4) . . . . ?
N4 Zn1 N2 C43 18.7(4) . . . . ?
C48 C49 N3 C45 2.2(9) . . . . ?
C50 C49 N3 C45 -175.4(5) . . . . ?
C48 C49 N3 Zn1 179.8(5) . . . . ?
C50 C49 N3 Zn1 2.2(7) . . . . ?
C46 C45 N3 C49 -0.8(9) . . . . ?
C46 C45 N3 Zn1 -178.2(5) . . . . ?
O3 Zn1 N3 C49 -178.3(4) . . . . ?
N1 Zn1 N3 C49 -54.3(5) . . . . ?
N2 Zn1 N3 C49 78.7(4) . . . . ?
N4 Zn1 N3 C49 14.2(4) . . . . ?
O3 Zn1 N3 C45 -0.8(5) . . . . ?
N1 Zn1 N3 C45 123.1(4) . . . . ?
N2 Zn1 N3 C45 -103.9(4) . . . . ?
N4 Zn1 N3 C45 -168.4(5) . . . . ?
C49 C50 N4 C44 -78.9(6) . . . . ?
C49 C50 N4 C38 150.5(5) . . . . ?
C49 C50 N4 Zn1 35.7(6) . . . . ?
C43 C44 N4 C50 156.8(4) . . . . ?
C43 C44 N4 C38 -73.0(5) . . . . ?
C43 C44 N4 Zn1 41.2(5) . . . . ?
C37 C38 N4 C50 -81.3(5) . . . . ?
C37 C38 N4 C44 147.7(5) . . . . ?
C37 C38 N4 Zn1 34.0(5) . . . . ?
O3 Zn1 N4 C50 -144.7(7) . . . . ?
N1 Zn1 N4 C50 94.6(4) . . . . ?
N3 Zn1 N4 C50 -27.2(4) . . . . ?
N2 Zn1 N4 C50 -153.2(4) . . . . ?
O3 Zn1 N4 C44 -23.7(9) . . . . ?
N1 Zn1 N4 C44 -144.4(3) . . . . ?
N3 Zn1 N4 C44 93.8(3) . . . . ?
N2 Zn1 N4 C44 -32.2(3) . . . . ?
O3 Zn1 N4 C38 95.8(8) . . . . ?
N1 Zn1 N4 C38 -24.8(3) . . . . ?
N3 Zn1 N4 C38 -146.7(4) . . . . ?
N2 Zn1 N4 C38 87.4(3) . . . . ?
O2 C7 O1 Er1 -38.0(8) . . . . ?
C1 C7 O1 Er1 143.6(4) . . . . ?
O16 Er1 O1 C7 -114.5(6) 1_545 . . . ?
O7 Er1 O1 C7 -39.7(6) 2_845 . . . ?
O10 Er1 O1 C7 168.4(6) . . . . ?
O6 Er1 O1 C7 87.4(6) . . . . ?
OW1 Er1 O1 C7 -9.9(8) . . . . ?
O9 Er1 O1 C7 163.6(5) . . . . ?
O5 Er1 O1 C7 38.5(6) . . . . ?
C24 Er1 O1 C7 166.4(6) . . . . ?
C16 Er1 O1 C7 62.1(6) . . . . ?
O1 C7 O2 Er2 34.4(7) . . . . ?
C1 C7 O2 Er2 -147.2(3) . . . . ?
O8 Er2 O2 C7 51.3(4) 2_845 . . . ?
O15 Er2 O2 C7 19.2(6) 2_845 . . . ?
O13 Er2 O2 C7 -137.9(4) . . . . ?
O5 Er2 O2 C7 -37.2(5) . . . . ?
O11 Er2 O2 C7 125.3(4) 4_575 . . . ?
O12 Er2 O2 C7 168.2(5) 4_575 . . . ?
O14 Er2 O2 C7 -115.3(5) . . . . ?
C23 Er2 O2 C7 146.0(5) 4_575 . . . ?
C31 Er2 O2 C7 -126.3(4) . . . . ?
O4 C8 O3 Zn1 1.0(8) . . . . ?
C5 C8 O3 Zn1 179.1(3) . . . . ?
N1 Zn1 O3 C8 -73.7(5) . . . . ?
N3 Zn1 O3 C8 54.9(5) . . . . ?
N2 Zn1 O3 C8 177.0(4) . . . . ?
N4 Zn1 O3 C8 168.8(6) . . . . ?
O6 C16 O5 Er2 136.4(4) . . . . ?
C9 C16 O5 Er2 -46.9(6) . . . . ?
Er1 C16 O5 Er2 147.2(4) . . . . ?
O6 C16 O5 Er1 -10.8(4) . . . . ?
C9 C16 O5 Er1 165.9(3) . . . . ?
O2 Er2 O5 C16 -101.1(4) . . . . ?
O8 Er2 O5 C16 -177.7(4) 2_845 . . . ?
O15 Er2 O5 C16 107.2(4) 2_845 . . . ?
O13 Er2 O5 C16 29.4(4) . . . . ?
O11 Er2 O5 C16 128.7(5) 4_575 . . . ?
O12 Er2 O5 C16 -50.2(5) 4_575 . . . ?
O14 Er2 O5 C16 -19.6(4) . . . . ?
C23 Er2 O5 C16 -63.3(13) 4_575 . . . ?
C31 Er2 O5 C16 4.0(4) . . . . ?
O2 Er2 O5 Er1 38.75(15) . . . . ?
O8 Er2 O5 Er1 -37.81(15) 2_845 . . . ?
O15 Er2 O5 Er1 -112.91(15) 2_845 . . . ?
O13 Er2 O5 Er1 169.27(13) . . . . ?
O11 Er2 O5 Er1 -91.4(3) 4_575 . . . ?
O12 Er2 O5 Er1 89.6(2) 4_575 . . . ?
O14 Er2 O5 Er1 120.26(15) . . . . ?
C23 Er2 O5 Er1 76.5(12) 4_575 . . . ?
C31 Er2 O5 Er1 143.81(15) . . . . ?
O16 Er1 O5 C16 -142.8(3) 1_545 . . . ?
O1 Er1 O5 C16 118.2(2) . . . . ?
O7 Er1 O5 C16 -158.3(3) 2_845 . . . ?
O10 Er1 O5 C16 54.6(3) . . . . ?
O6 Er1 O5 C16 6.2(2) . . . . ?
OW1 Er1 O5 C16 -77.2(2) . . . . ?
O9 Er1 O5 C16 -11.7(3) . . . . ?
C24 Er1 O5 C16 21.0(3) . . . . ?
O16 Er1 O5 Er2 61.1(3) 1_545 . . . ?
O1 Er1 O5 Er2 -37.89(15) . . . . ?
O7 Er1 O5 Er2 45.60(15) 2_845 . . . ?
O10 Er1 O5 Er2 -101.48(15) . . . . ?
O6 Er1 O5 Er2 -149.9(2) . . . . ?
OW1 Er1 O5 Er2 126.68(15) . . . . ?
O9 Er1 O5 Er2 -167.76(12) . . . . ?
C24 Er1 O5 Er2 -135.07(15) . . . . ?
C16 Er1 O5 Er2 -156.1(3) . . . . ?
O5 C16 O6 Er1 11.7(4) . . . . ?
C9 C16 O6 Er1 -165.0(3) . . . . ?
O16 Er1 O6 C16 147.5(3) 1_545 . . . ?
O1 Er1 O6 C16 -76.1(3) . . . . ?
O7 Er1 O6 C16 12.8(3) 2_845 . . . ?
O10 Er1 O6 C16 -148.2(3) . . . . ?
OW1 Er1 O6 C16 83.1(3) . . . . ?
O9 Er1 O6 C16 157.8(3) . . . . ?
O5 Er1 O6 C16 -6.4(2) . . . . ?
C24 Er1 O6 C16 -174.6(3) . . . . ?
O8 C15 O7 Er1 7.1(9) . . . 2_855 ?
C13 C15 O7 Er1 -173.1(4) . . . 2_855 ?
O7 C15 O8 Er2 25.3(7) . . . 2_855 ?
C13 C15 O8 Er2 -154.5(3) . . . 2_855 ?
O10 C24 O9 Er1 -0.6(4) . . . . ?
C21 C24 O9 Er1 179.9(4) . . . . ?
O16 Er1 O9 C24 -88.4(3) 1_545 . . . ?
O1 Er1 O9 C24 5.9(3) . . . . ?
O7 Er1 O9 C24 -132.7(3) 2_845 . . . ?
O10 Er1 O9 C24 0.3(2) . . . . ?
O6 Er1 O9 C24 97.2(3) . . . . ?
OW1 Er1 O9 C24 -176.5(3) . . . . ?
O5 Er1 O9 C24 112.1(2) . . . . ?
C16 Er1 O9 C24 106.8(2) . . . . ?
O9 C24 O10 Er1 0.6(4) . . . . ?
C21 C24 O10 Er1 -179.8(3) . . . . ?
O16 Er1 O10 C24 79.5(3) 1_545 . . . ?
O1 Er1 O10 C24 -175.7(3) . . . . ?
O7 Er1 O10 C24 133.5(3) 2_845 . . . ?
O6 Er1 O10 C24 -71.7(3) . . . . ?
OW1 Er1 O10 C24 3.5(3) . . . . ?
O9 Er1 O10 C24 -0.3(2) . . . . ?
O5 Er1 O10 C24 -108.4(3) . . . . ?
C16 Er1 O10 C24 -85.7(3) . . . . ?
O12 C23 O11 Er2 -5.6(5) . . . 4_576 ?
C17 C23 O11 Er2 172.1(4) . . . 4_576 ?
O11 C23 O12 Er2 5.5(5) . . . 4_576 ?
C17 C23 O12 Er2 -172.3(4) . . . 4_576 ?
O14 C31 O13 Er2 5.7(4) . . . . ?
C25 C31 O13 Er2 -176.4(3) . . . . ?
O2 Er2 O13 C31 25.0(3) . . . . ?
O8 Er2 O13 C31 -174.3(3) 2_845 . . . ?
O15 Er2 O13 C31 -142.5(3) 2_845 . . . ?
O5 Er2 O13 C31 -69.1(3) . . . . ?
O11 Er2 O13 C31 132.8(3) 4_575 . . . ?
O12 Er2 O13 C31 78.4(2) 4_575 . . . ?
O14 Er2 O13 C31 -3.1(2) . . . . ?
C23 Er2 O13 C31 105.6(3) 4_575 . . . ?
O13 C31 O14 Er2 -5.5(4) . . . . ?
C25 C31 O14 Er2 176.7(4) . . . . ?
O2 Er2 O14 C31 -155.6(3) . . . . ?
O8 Er2 O14 C31 173.8(3) 2_845 . . . ?
O15 Er2 O14 C31 51.7(3) 2_845 . . . ?
O13 Er2 O14 C31 3.2(2) . . . . ?
O5 Er2 O14 C31 116.5(3) . . . . ?
O11 Er2 O14 C31 -50.2(3) 4_575 . . . ?
O12 Er2 O14 C31 -79.8(3) 4_575 . . . ?
C23 Er2 O14 C31 -67.2(3) 4_575 . . . ?
O16 C32 O15 Er2 29.8(11) . . . 2_855 ?
C29 C32 O15 Er2 -147.9(7) . . . 2_855 ?
O15 C32 O16 Er1 53.5(11) . . . 1_565 ?
C29 C32 O16 Er1 -128.7(8) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.128
#===end

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 796886'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C50 H34 Co N4 O17 Sm2), 2(O0.50)'
_chemical_formula_sum            'C100 H74 Co2 N8 O35 Sm4'
_chemical_formula_weight         2666.93

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4790(13)
_cell_length_b                   13.9140(13)
_cell_length_c                   25.214(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.886(1)
_cell_angle_gamma                90
_cell_volume                     5068.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
__exptl_crystal_density_meas     ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_T_max  0.9482
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25164
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8972
_reflns_number_gt                5046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.

For C2, C3, C7, C1'-C6', C23, C34, C35, C39-C43, C46, C47, C50, O1',
O2', O4', O11, and O11', some anisotropic displacement ellipsoids
were rather elongated which led us to use the SIMU/ISOR/DELU restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+13.8346P] 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    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8972
_refine_ls_number_parameters     705
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82515(11) 0.65900(13) -0.01387(7) 0.0632(5) Uani 1 1 d . . .
Sm1 Sm 1.36076(5) 0.65251(5) 0.31690(3) 0.0683(3) Uani 1 1 d . . .
Sm2 Sm 1.35853(5) 0.88291(5) 0.20717(3) 0.0635(2) Uani 1 1 d . . .
C1 C 1.1182(7) 0.6406(9) 0.1989(5) 0.055(5) Uani 0.647(8) 1 d PG A 1
C2 C 1.0939(9) 0.5500(9) 0.2165(4) 0.076(6) Uani 0.647(8) 1 d PGU A 1
H2 H 1.1244 0.5240 0.2468 0.091 Uiso 0.647(8) 1 calc PR A 1
C3 C 1.0239(9) 0.4984(8) 0.1889(6) 0.080(6) Uani 0.647(8) 1 d PGU A 1
H3 H 1.0076 0.4378 0.2008 0.096 Uiso 0.647(8) 1 calc PR A 1
C4 C 0.9781(8) 0.5374(9) 0.1437(5) 0.072(6) Uani 0.647(8) 1 d PG A 1
H4 H 0.9313 0.5029 0.1252 0.087 Uiso 0.647(8) 1 calc PR A 1
C5 C 1.0024(8) 0.6280(9) 0.1260(4) 0.056(5) Uani 0.647(8) 1 d PG A 1
C6 C 1.0725(8) 0.6796(7) 0.1536(5) 0.052(6) Uani 0.647(8) 1 d PG A 1
H6 H 1.0887 0.7402 0.1418 0.062 Uiso 0.647(8) 1 calc PR A 1
O3 O 0.8949(9) 0.6173(11) 0.0514(6) 0.084(5) Uani 0.647(8) 1 d P A 1
O4 O 0.9513(11) 0.7613(11) 0.0714(6) 0.087(5) Uani 0.647(8) 1 d P A 1
O1 O 1.2296(10) 0.6659(13) 0.2681(6) 0.086(5) Uani 0.647(8) 1 d P A 1
O2 O 1.2236(13) 0.7775(14) 0.2045(8) 0.119(7) Uani 0.647(8) 1 d P A 1
C5' C 1.0698(14) 0.7037(10) 0.1611(9) 0.030(8) Uani 0.353(8) 1 d PGU A 2
H5' H 1.0854 0.6388 0.1618 0.037 Uiso 0.353(8) 1 calc PR A 2
C1' C 1.1164(12) 0.7674(14) 0.1959(8) 0.051(8) Uani 0.353(8) 1 d PGU A 2
C2' C 1.0931(13) 0.8644(13) 0.1948(8) 0.060(6) Uani 0.353(8) 1 d PGU A 2
H2' H 1.1242 0.9070 0.2181 0.072 Uiso 0.353(8) 1 calc PR A 2
C3' C 1.0233(13) 0.8976(10) 0.1589(9) 0.058(6) Uani 0.353(8) 1 d PGU A 2
H3' H 1.0077 0.9624 0.1581 0.070 Uiso 0.353(8) 1 calc PR A 2
C4' C 0.9768(13) 0.8338(13) 0.1240(8) 0.063(6) Uani 0.353(8) 1 d PGU A 2
H4' H 0.9301 0.8560 0.1000 0.075 Uiso 0.353(8) 1 calc PR A 2
C6' C 1.0000(14) 0.7369(12) 0.1251(8) 0.064(9) Uani 0.353(8) 1 d PGU A 2
O3' O 0.978(2) 0.582(2) 0.0826(14) 0.104(11) Uani 0.353(8) 1 d P A 2
O4' O 0.898(2) 0.705(2) 0.0539(12) 0.077(7) Uani 0.353(8) 1 d PU A 2
O2' O 1.2569(14) 0.7830(15) 0.2513(9) 0.054(3) Uani 0.353(8) 1 d PU A 2
O1' O 1.2096(17) 0.635(2) 0.2400(12) 0.059(4) Uani 0.353(8) 1 d PU A 2
C7 C 1.1959(8) 0.7102(11) 0.2294(5) 0.060(3) Uani 1 1 d U . .
C8 C 0.9495(9) 0.6693(11) 0.0810(5) 0.067(4) Uani 1 1 d . . .
C9 C 1.4378(8) 0.9466(8) 0.3629(5) 0.056(3) Uani 1 1 d . A .
C10 C 1.4237(9) 0.9764(9) 0.4144(5) 0.068(4) Uani 1 1 d . . .
H10 H 1.3921 0.9367 0.4367 0.081 Uiso 1 1 calc R . .
C11 C 1.4568(11) 1.0663(10) 0.4332(6) 0.086(5) Uani 1 1 d . . .
H11 H 1.4482 1.0859 0.4678 0.103 Uiso 1 1 calc R . .
C12 C 1.5017(11) 1.1239(9) 0.3997(6) 0.082(4) Uani 1 1 d . . .
H12 H 1.5220 1.1839 0.4118 0.099 Uiso 1 1 calc R . .
C13 C 1.5184(9) 1.0971(10) 0.3486(6) 0.071(4) Uani 1 1 d . . .
C14 C 1.4878(8) 1.0068(10) 0.3310(5) 0.064(3) Uani 1 1 d . . .
H14 H 1.5011 0.9861 0.2973 0.077 Uiso 1 1 calc R . .
C15 C 1.5688(10) 1.1644(13) 0.3140(7) 0.083(5) Uani 1 1 d . . .
C16 C 1.4038(9) 0.8512(9) 0.3445(5) 0.062(3) Uani 1 1 d . . .
C17 C 1.2431(6) 0.5280(7) 0.5534(3) 0.070(4) Uani 1 1 d G . .
C18 C 1.1580(6) 0.4816(6) 0.5474(3) 0.083(4) Uani 1 1 d G . .
H18 H 1.1296 0.4600 0.5772 0.100 Uiso 1 1 calc R . .
C19 C 1.1155(5) 0.4675(7) 0.4969(4) 0.090(5) Uani 1 1 d G . .
H19 H 1.0586 0.4364 0.4929 0.108 Uiso 1 1 calc R . .
C20 C 1.1580(6) 0.4998(7) 0.4524(3) 0.094(5) Uani 1 1 d G . .
H20 H 1.1296 0.4903 0.4187 0.112 Uiso 1 1 calc R . .
C21 C 1.2431(6) 0.5462(6) 0.4585(3) 0.075(4) Uani 1 1 d G A .
C22 C 1.2856(5) 0.5603(6) 0.5089(4) 0.082(5) Uani 1 1 d G . .
H22 H 1.3426 0.5914 0.5130 0.098 Uiso 1 1 calc R . .
C23 C 1.2853(11) 0.5517(10) 0.6075(6) 0.083(4) Uani 1 1 d U . .
C24 C 1.2886(11) 0.5861(11) 0.4109(7) 0.084(5) Uani 1 1 d . . .
C25 C 1.2798(8) 1.1640(8) 0.2682(6) 0.064(3) Uani 1 1 d . A .
C26 C 1.1956(10) 1.1847(12) 0.2862(6) 0.087(4) Uani 1 1 d . . .
H26 H 1.1532 1.1348 0.2884 0.104 Uiso 1 1 calc R . .
C27 C 1.1704(11) 1.2723(11) 0.3008(7) 0.103(6) Uani 1 1 d . . .
H27 H 1.1105 1.2855 0.3099 0.123 Uiso 1 1 calc R . .
C28 C 1.2376(10) 1.3422(10) 0.3019(6) 0.080(4) Uani 1 1 d . . .
H28 H 1.2216 1.4035 0.3127 0.096 Uiso 1 1 calc R . .
C29 C 1.3272(9) 1.3281(8) 0.2880(5) 0.058(3) Uani 1 1 d . . .
C30 C 1.3464(9) 1.2402(10) 0.2700(6) 0.076(4) Uani 1 1 d . . .
H30 H 1.4048 1.2283 0.2582 0.091 Uiso 1 1 calc R . .
C31 C 1.3095(10) 1.0668(11) 0.2538(6) 0.081(4) Uani 1 1 d . . .
C32 C 1.3950(10) 1.4115(11) 0.2946(5) 0.068(4) Uani 1 1 d . . .
C33 C 0.7088(5) 0.7895(6) 0.0510(3) 0.070(4) Uani 1 1 d G . .
H33 H 0.7595 0.7890 0.0757 0.084 Uiso 1 1 calc R A .
C34 C 0.6307(7) 0.8431(6) 0.0608(4) 0.095(5) Uani 1 1 d GU A .
H34 H 0.6292 0.8784 0.0920 0.114 Uiso 1 1 calc R . .
C35 C 0.5549(6) 0.8439(7) 0.0238(5) 0.112(6) Uani 1 1 d GU A .
H35 H 0.5027 0.8798 0.0304 0.134 Uiso 1 1 calc R . .
C36 C 0.5572(4) 0.7911(8) -0.0228(4) 0.092(5) Uani 1 1 d G A .
H36 H 0.5065 0.7917 -0.0475 0.110 Uiso 1 1 calc R . .
C37 C 0.6352(6) 0.7375(6) -0.0326(3) 0.074(4) Uani 1 1 d G A .
N1 N 0.7110(4) 0.7367(5) 0.0043(3) 0.064(3) Uani 1 1 d G A .
C38 C 0.6438(9) 0.6721(11) -0.0790(6) 0.084(5) Uani 1 1 d . . .
H38A H 0.6195 0.6091 -0.0710 0.101 Uiso 1 1 calc R A .
H38B H 0.6081 0.6974 -0.1098 0.101 Uiso 1 1 calc R . .
C39 C 0.7890(7) 0.4480(8) 0.0130(3) 0.110(4) Uani 1 1 d GU . .
H39 H 0.8051 0.4648 0.0481 0.132 Uiso 1 1 calc R A .
C40 C 0.7657(8) 0.3535(7) 0.0003(5) 0.113(3) Uani 1 1 d GU A .
H40 H 0.7663 0.3071 0.0268 0.136 Uiso 1 1 calc R . .
C41 C 0.7415(8) 0.3284(6) -0.0522(5) 0.114(3) Uani 1 1 d GU A .
H41 H 0.7260 0.2651 -0.0608 0.137 Uiso 1 1 calc R . .
C42 C 0.7406(8) 0.3978(8) -0.0919(4) 0.110(3) Uani 1 1 d GU A .
H42 H 0.7244 0.3810 -0.1270 0.132 Uiso 1 1 calc R . .
C43 C 0.7638(7) 0.4923(7) -0.0791(4) 0.103(4) Uani 1 1 d GU A .
N2 N 0.7880(6) 0.5174(6) -0.0267(4) 0.077(3) Uani 1 1 d G A .
C44 C 0.7564(11) 0.5746(13) -0.1164(6) 0.101(5) Uani 1 1 d . . .
H44A H 0.8131 0.5794 -0.1347 0.121 Uiso 1 1 calc R A .
H44B H 0.7060 0.5628 -0.1430 0.121 Uiso 1 1 calc R . .
C45 C 1.0060(5) 0.7301(8) -0.0525(4) 0.110(6) Uani 1 1 d G . .
H45 H 1.0318 0.7074 -0.0201 0.132 Uiso 1 1 calc R A .
C46 C 1.0619(4) 0.7729(9) -0.0884(5) 0.126(6) Uani 1 1 d GU A .
H46 H 1.1253 0.7788 -0.0801 0.151 Uiso 1 1 calc R . .
C47 C 1.0233(7) 0.8070(8) -0.1368(4) 0.129(7) Uani 1 1 d GU A .
H47 H 1.0607 0.8356 -0.1609 0.154 Uiso 1 1 calc R . .
C48 C 0.9286(8) 0.7982(8) -0.1492(3) 0.113(6) Uani 1 1 d G A .
H48 H 0.9028 0.8210 -0.1816 0.135 Uiso 1 1 calc R . .
C49 C 0.8727(5) 0.7554(7) -0.1133(4) 0.085(4) Uani 1 1 d G A .
N3 N 0.9113(5) 0.7214(6) -0.0649(3) 0.071(3) Uani 1 1 d G A .
C50 C 0.7708(10) 0.7453(10) -0.1204(6) 0.086(4) Uani 1 1 d U . .
H50A H 0.7415 0.8034 -0.1085 0.103 Uiso 1 1 calc R A .
H50B H 0.7525 0.7364 -0.1578 0.103 Uiso 1 1 calc R . .
N4 N 0.7404(7) 0.6639(9) -0.0904(5) 0.073(3) Uani 1 1 d . A .
O5 O 1.4085(7) 0.8281(6) 0.2952(3) 0.075(3) Uani 1 1 d . A .
O6 O 1.3718(7) 0.7952(7) 0.3759(4) 0.079(3) Uani 1 1 d . A .
O7 O 1.5768(7) 1.1383(8) 0.2679(4) 0.096(3) Uani 1 1 d . . .
O8 O 1.6036(9) 1.2402(8) 0.3340(5) 0.117(4) Uani 1 1 d . . .
O9 O 1.3739(6) 0.5955(6) 0.4117(4) 0.074(3) Uani 1 1 d . A .
O10 O 1.2350(7) 0.6076(9) 0.3703(5) 0.106(4) Uani 1 1 d . A .
O11 O 1.3824(14) 0.5443(13) 0.6177(7) 0.062(4) Uani 0.50 1 d PU . .
O11' O 1.3528(13) 0.6030(14) 0.6081(8) 0.067(5) Uani 0.50 1 d PU . .
O12 O 1.2361(7) 0.5480(8) 0.6452(4) 0.092(3) Uani 1 1 d . . .
O13 O 1.3762(6) 1.0552(7) 0.2209(5) 0.092(3) Uani 1 1 d . A .
O14 O 1.2639(7) 0.9889(7) 0.2661(4) 0.086(3) Uani 1 1 d . A .
O15 O 1.4787(7) 1.3911(8) 0.2898(4) 0.097(3) Uani 1 1 d . . .
O16 O 1.3649(8) 1.4897(8) 0.3083(5) 0.114(4) Uani 1 1 d . . .
OW1 O 1.5248(6) 0.6423(6) 0.3429(4) 0.075(3) Uani 1 1 d . A .
OW2 O 0.819(2) 0.383(3) 0.1498(15) 0.22(2) Uani 0.50 1 d P . .

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
Co1 0.0527(9) 0.0839(12) 0.0509(11) -0.0030(9) -0.0104(8) 0.0002(8)
Sm1 0.0614(4) 0.0835(5) 0.0618(5) -0.0314(4) 0.0183(3) -0.0211(3)
Sm2 0.0797(5) 0.0620(4) 0.0510(4) 0.0079(3) 0.0206(3) 0.0151(3)
C1 0.041(9) 0.076(13) 0.047(12) -0.008(9) 0.002(8) 0.017(8)
C2 0.085(14) 0.069(14) 0.071(16) 0.015(11) -0.008(11) 0.010(10)
C3 0.066(13) 0.117(18) 0.057(15) 0.039(12) 0.004(10) -0.005(10)
C4 0.056(12) 0.101(16) 0.056(15) -0.019(12) -0.023(10) -0.017(11)
C5 0.045(10) 0.073(13) 0.049(12) -0.019(10) -0.010(9) -0.003(9)
C6 0.073(13) 0.031(9) 0.053(13) -0.014(9) 0.019(10) 0.011(8)
O3 0.064(9) 0.112(12) 0.069(11) -0.010(9) -0.049(8) 0.001(8)
O4 0.096(11) 0.080(11) 0.078(12) 0.015(8) -0.030(9) 0.013(8)
O1 0.072(10) 0.137(15) 0.046(10) 0.036(10) -0.012(8) 0.000(9)
O2 0.118(14) 0.135(16) 0.099(16) 0.015(13) -0.043(12) -0.048(12)
C5' 0.030(8) 0.030(8) 0.030(8) 0.0000(10) 0.0020(12) 0.0000(10)
C1' 0.051(8) 0.051(8) 0.051(8) -0.0001(10) 0.0034(12) -0.0001(10)
C2' 0.039(10) 0.063(13) 0.074(16) -0.032(11) -0.011(10) -0.002(9)
C3' 0.036(10) 0.063(13) 0.073(16) -0.032(11) -0.014(9) 0.002(9)
C4' 0.043(10) 0.068(13) 0.075(16) -0.026(11) -0.016(10) 0.007(9)
C6' 0.064(9) 0.064(9) 0.064(9) -0.0001(10) 0.0043(12) 0.0000(10)
O3' 0.11(2) 0.08(2) 0.12(3) -0.019(19) -0.03(2) 0.020(17)
O4' 0.077(8) 0.077(8) 0.077(8) 0.0000(10) 0.0052(11) 0.0001(10)
O2' 0.047(7) 0.074(9) 0.041(8) -0.006(7) 0.003(6) 0.001(6)
O1' 0.051(7) 0.077(9) 0.047(8) -0.009(8) -0.003(7) -0.002(7)
C7 0.051(6) 0.081(8) 0.046(7) -0.005(6) 0.002(5) -0.001(6)
C8 0.065(8) 0.084(11) 0.051(9) 0.004(7) -0.007(7) 0.025(7)
C9 0.059(7) 0.065(8) 0.046(8) 0.002(6) 0.019(6) 0.014(6)
C10 0.082(9) 0.075(9) 0.051(8) 0.002(7) 0.033(7) 0.002(7)
C11 0.124(12) 0.073(9) 0.066(10) -0.007(8) 0.044(9) -0.009(9)
C12 0.122(12) 0.059(8) 0.069(10) -0.003(7) 0.037(9) 0.003(8)
C13 0.083(9) 0.072(9) 0.060(9) 0.022(7) 0.014(7) 0.022(7)
C14 0.076(8) 0.083(9) 0.034(7) 0.015(6) 0.014(6) 0.027(7)
C15 0.066(9) 0.108(13) 0.075(12) 0.058(10) 0.014(8) 0.030(8)
C16 0.072(8) 0.067(8) 0.046(8) -0.007(7) 0.006(7) 0.026(6)
C17 0.078(8) 0.068(8) 0.068(10) -0.024(7) 0.031(7) -0.032(7)
C18 0.072(9) 0.098(11) 0.083(12) -0.016(9) 0.042(8) -0.023(8)
C19 0.067(9) 0.094(11) 0.114(14) -0.011(10) 0.038(9) -0.035(8)
C20 0.078(10) 0.110(12) 0.096(13) -0.034(10) 0.024(9) -0.040(9)
C21 0.073(8) 0.074(9) 0.084(11) -0.028(8) 0.042(8) -0.015(7)
C22 0.078(9) 0.090(10) 0.082(11) -0.046(8) 0.038(8) -0.046(8)
C23 0.094(8) 0.093(11) 0.067(10) -0.021(8) 0.031(8) -0.047(7)
C24 0.081(11) 0.100(11) 0.074(12) -0.040(9) 0.025(9) -0.025(9)
C25 0.069(8) 0.039(6) 0.086(10) 0.004(6) 0.030(7) 0.013(6)
C26 0.076(9) 0.102(12) 0.086(12) -0.002(9) 0.031(8) 0.019(8)
C27 0.087(10) 0.080(11) 0.145(17) -0.022(10) 0.044(11) -0.017(9)
C28 0.085(10) 0.087(10) 0.069(10) -0.015(8) 0.011(8) -0.030(8)
C29 0.092(9) 0.038(6) 0.044(7) 0.002(5) 0.004(7) 0.005(6)
C30 0.069(8) 0.083(10) 0.074(11) 0.013(8) -0.007(7) 0.015(7)
C31 0.095(10) 0.082(10) 0.070(10) 0.025(8) 0.038(9) -0.008(8)
C32 0.083(10) 0.094(11) 0.029(7) 0.009(7) 0.018(7) -0.020(8)
C33 0.063(8) 0.082(9) 0.067(10) 0.002(8) 0.013(7) -0.002(7)
C34 0.118(12) 0.080(10) 0.092(13) 0.024(9) 0.038(9) 0.020(9)
C35 0.095(11) 0.116(14) 0.130(17) 0.046(13) 0.044(9) 0.034(10)
C36 0.042(7) 0.131(14) 0.104(14) 0.052(11) 0.013(8) 0.013(8)
C37 0.052(8) 0.097(10) 0.073(10) 0.038(8) -0.007(7) -0.006(7)
N1 0.054(6) 0.079(7) 0.058(7) 0.014(6) -0.007(5) -0.001(5)
C38 0.058(8) 0.127(13) 0.063(10) 0.023(9) -0.020(7) -0.024(8)
C39 0.105(5) 0.110(5) 0.115(6) 0.002(5) 0.007(5) 0.009(5)
C40 0.113(3) 0.113(3) 0.114(3) 0.0002(10) 0.0076(10) 0.0007(10)
C41 0.114(3) 0.114(3) 0.115(3) -0.0007(10) 0.0080(10) 0.0003(10)
C42 0.105(5) 0.113(5) 0.111(5) -0.014(5) 0.012(4) 0.001(4)
C43 0.095(6) 0.108(6) 0.107(7) -0.018(6) 0.011(6) 0.001(6)
N2 0.067(7) 0.086(8) 0.078(9) -0.020(7) 0.008(6) 0.010(6)
C44 0.093(11) 0.146(15) 0.063(11) -0.032(11) 0.000(9) -0.031(11)
C45 0.064(10) 0.173(18) 0.094(14) 0.007(12) 0.014(9) -0.015(10)
C46 0.126(6) 0.126(6) 0.126(6) 0.0001(10) 0.0086(11) -0.0002(10)
C47 0.129(7) 0.129(7) 0.129(7) 0.0002(10) 0.0089(11) -0.0003(10)
C48 0.080(11) 0.175(18) 0.084(13) 0.035(12) 0.011(10) -0.021(11)
C49 0.054(8) 0.112(12) 0.086(12) 0.012(9) -0.004(8) -0.003(7)
N3 0.042(6) 0.105(8) 0.065(8) -0.006(6) 0.002(5) -0.005(5)
C50 0.085(4) 0.086(4) 0.085(4) 0.0005(10) 0.0055(11) -0.0003(10)
N4 0.056(6) 0.108(9) 0.054(7) 0.004(7) -0.010(5) -0.012(6)
O5 0.126(8) 0.061(5) 0.041(5) 0.002(4) 0.017(5) 0.022(5)
O6 0.117(7) 0.077(6) 0.046(6) -0.003(5) 0.028(5) -0.020(5)
O7 0.084(7) 0.157(10) 0.049(7) 0.039(6) 0.020(5) -0.012(6)
O8 0.153(11) 0.083(8) 0.119(11) 0.030(7) 0.046(9) -0.005(7)
O9 0.065(6) 0.084(6) 0.074(7) -0.008(5) 0.018(5) -0.031(5)
O10 0.075(7) 0.186(12) 0.059(7) -0.025(7) 0.032(6) -0.019(7)
O11 0.092(9) 0.060(11) 0.035(11) -0.015(9) 0.022(9) -0.018(9)
O11' 0.081(13) 0.071(12) 0.051(12) -0.005(11) 0.010(10) -0.031(8)
O12 0.096(7) 0.118(8) 0.065(7) -0.012(6) 0.041(6) -0.010(6)
O13 0.068(6) 0.084(7) 0.128(10) 0.027(6) 0.042(6) 0.006(5)
O14 0.102(7) 0.094(7) 0.066(7) 0.005(5) 0.040(6) 0.010(6)
O15 0.074(7) 0.148(10) 0.071(7) 0.026(7) 0.019(5) -0.011(6)
O16 0.125(9) 0.074(7) 0.148(12) -0.049(7) 0.050(8) -0.036(6)
OW1 0.064(5) 0.076(6) 0.084(7) -0.032(5) 0.004(5) -0.008(4)
OW2 0.12(2) 0.38(6) 0.18(3) -0.15(4) 0.07(2) -0.05(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
Co1 O3 1.959(13) . ?
Co1 N3 2.046(7) . ?
Co1 O4' 2.05(3) . ?
Co1 N1 2.052(6) . ?
Co1 N2 2.062(8) . ?
Co1 N4 2.217(11) . ?
Sm1 O1 2.200(14) . ?
Sm1 O16 2.277(10) 1_545 ?
Sm1 O7 2.385(10) 2_845 ?
Sm1 O10 2.419(9) . ?
Sm1 OW1 2.425(8) . ?
Sm1 O6 2.480(9) . ?
Sm1 O9 2.514(9) . ?
Sm1 O5 2.607(9) . ?
Sm1 O2' 2.82(2) . ?
Sm1 O1' 2.84(3) . ?
Sm2 O8 2.324(11) 2_845 ?
Sm2 O15 2.355(10) 2_845 ?
Sm2 O2' 2.36(2) . ?
Sm2 O5 2.412(9) . ?
Sm2 O13 2.434(10) . ?
Sm2 O2 2.441(17) . ?
Sm2 O12 2.476(10) 4_575 ?
Sm2 O11' 2.50(2) 4_575 ?
Sm2 O11 2.518(17) 4_575 ?
Sm2 O14 2.558(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.637(15) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C8 1.444(15) . ?
C6 H6 0.9300 . ?
O3 C8 1.276(18) . ?
O4 C8 1.304(19) . ?
O1 C7 1.225(18) . ?
O2 C7 1.21(2) . ?
C5' C1' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9300 . ?
C1' C2' 1.3900 . ?
C1' C7 1.595(19) . ?
C2' C3' 1.3900 . ?
C2' H2' 0.9300 . ?
C3' C4' 1.3900 . ?
C3' H3' 0.9300 . ?
C4' C6' 1.3900 . ?
C4' H4' 0.9300 . ?
C6' C8 1.596(19) . ?
O3' C8 1.29(3) . ?
O4' C8 1.09(3) . ?
O2' C7 1.43(2) . ?
O1' C7 1.09(3) . ?
C9 C10 1.392(16) . ?
C9 C14 1.396(16) . ?
C9 C16 1.481(17) . ?
C10 C11 1.410(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(18) . ?
C13 C15 1.503(19) . ?
C14 H14 0.9300 . ?
C15 O7 1.23(2) . ?
C15 O8 1.26(2) . ?
C16 O6 1.224(15) . ?
C16 O5 1.288(14) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 C23 1.492(16) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C24 1.511(17) . ?
C22 H22 0.9300 . ?
C23 O11' 1.21(2) . ?
C23 O12 1.227(15) . ?
C23 O11 1.42(3) . ?
C23 Sm2 2.812(15) 4_576 ?
C24 O9 1.241(16) . ?
C24 O10 1.277(19) . ?
C25 C26 1.360(16) . ?
C25 C30 1.431(17) . ?
C25 C31 1.472(18) . ?
C26 C27 1.332(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(16) . ?
C29 C32 1.523(18) . ?
C30 H30 0.9300 . ?
C31 O14 1.317(15) . ?
C31 O13 1.326(15) . ?
C32 O16 1.231(16) . ?
C32 O15 1.258(16) . ?
C33 C34 1.3900 . ?
C33 N1 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 N1 1.3900 . ?
C37 C38 1.493(17) . ?
C38 N4 1.451(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.3900 . ?
C39 N2 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 N2 1.3900 . ?
C43 C44 1.481(19) . ?
C44 N4 1.431(19) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.3900 . ?
C45 N3 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 N3 1.3900 . ?
C49 C50 1.480(15) . ?
C50 N4 1.448(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O7 Sm1 2.385(10) 2_855 ?
O8 Sm2 2.324(11) 2_855 ?
O11 O11' 0.94(2) . ?
O11 Sm2 2.518(17) 4_576 ?
O11' Sm2 2.50(2) 4_576 ?
O12 Sm2 2.476(10) 4_576 ?
O15 Sm2 2.355(10) 2_855 ?
O16 Sm1 2.277(10) 1_565 ?

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
O3 Co1 N3 110.6(5) . . ?
O3 Co1 O4' 35.3(9) . . ?
N3 Co1 O4' 95.2(8) . . ?
O3 Co1 N1 110.2(5) . . ?
N3 Co1 N1 116.8(3) . . ?
O4' Co1 N1 91.6(8) . . ?
O3 Co1 N2 87.8(5) . . ?
N3 Co1 N2 118.1(4) . . ?
O4' Co1 N2 122.8(9) . . ?
N1 Co1 N2 109.4(3) . . ?
O3 Co1 N4 164.5(6) . . ?
N3 Co1 N4 76.4(4) . . ?
O4' Co1 N4 160.1(9) . . ?
N1 Co1 N4 76.8(4) . . ?
N2 Co1 N4 76.7(4) . . ?
O1 Sm1 O16 93.4(6) . 1_545 ?
O1 Sm1 O7 82.6(5) . 2_845 ?
O16 Sm1 O7 79.5(4) 1_545 2_845 ?
O1 Sm1 O10 71.3(5) . . ?
O16 Sm1 O10 79.7(4) 1_545 . ?
O7 Sm1 O10 145.4(4) 2_845 . ?
O1 Sm1 OW1 161.6(5) . . ?
O16 Sm1 OW1 86.3(4) 1_545 . ?
O7 Sm1 OW1 79.2(3) 2_845 . ?
O10 Sm1 OW1 126.5(4) . . ?
O1 Sm1 O6 106.6(6) . . ?
O16 Sm1 O6 148.5(4) 1_545 . ?
O7 Sm1 O6 126.2(3) 2_845 . ?
O10 Sm1 O6 83.9(3) . . ?
OW1 Sm1 O6 82.1(3) . . ?
O1 Sm1 O9 124.5(4) . . ?
O16 Sm1 O9 77.1(4) 1_545 . ?
O7 Sm1 O9 144.8(3) 2_845 . ?
O10 Sm1 O9 53.1(3) . . ?
OW1 Sm1 O9 73.4(3) . . ?
O6 Sm1 O9 71.6(3) . . ?
O1 Sm1 O5 92.0(5) . . ?
O16 Sm1 O5 154.6(3) 1_545 . ?
O7 Sm1 O5 76.6(3) 2_845 . ?
O10 Sm1 O5 125.4(4) . . ?
OW1 Sm1 O5 81.0(3) . . ?
O6 Sm1 O5 50.8(3) . . ?
O9 Sm1 O5 119.4(3) . . ?
O1 Sm1 O2' 38.0(6) . . ?
O16 Sm1 O2' 127.0(6) 1_545 . ?
O7 Sm1 O2' 75.3(5) 2_845 . ?
O10 Sm1 O2' 95.8(5) . . ?
OW1 Sm1 O2' 132.0(5) . . ?
O6 Sm1 O2' 81.2(5) . . ?
O9 Sm1 O2' 139.8(5) . . ?
O5 Sm1 O2' 54.0(5) . . ?
O1 Sm1 O1' 13.4(8) . . ?
O16 Sm1 O1' 82.7(7) 1_545 . ?
O7 Sm1 O1' 72.6(6) 2_845 . ?
O10 Sm1 O1' 77.5(6) . . ?
OW1 Sm1 O1' 151.2(6) . . ?
O6 Sm1 O1' 119.7(6) . . ?
O9 Sm1 O1' 129.0(6) . . ?
O5 Sm1 O1' 98.1(6) . . ?
O2' Sm1 O1' 45.4(7) . . ?
O8 Sm2 O15 77.9(4) 2_845 2_845 ?
O8 Sm2 O2' 83.2(6) 2_845 . ?
O15 Sm2 O2' 131.9(6) 2_845 . ?
O8 Sm2 O5 94.4(4) 2_845 . ?
O15 Sm2 O5 75.4(4) 2_845 . ?
O2' Sm2 O5 62.4(6) . . ?
O8 Sm2 O13 151.6(4) 2_845 . ?
O15 Sm2 O13 81.5(3) 2_845 . ?
O2' Sm2 O13 125.2(6) . . ?
O5 Sm2 O13 99.1(3) . . ?
O8 Sm2 O2 71.7(6) 2_845 . ?
O15 Sm2 O2 145.8(6) 2_845 . ?
O2' Sm2 O2 30.1(6) . . ?
O5 Sm2 O2 91.4(5) . . ?
O13 Sm2 O2 132.3(5) . . ?
O8 Sm2 O12 103.3(4) 2_845 4_575 ?
O15 Sm2 O12 132.3(4) 2_845 4_575 ?
O2' Sm2 O12 94.8(6) . 4_575 ?
O5 Sm2 O12 149.4(3) . 4_575 ?
O13 Sm2 O12 76.8(4) . 4_575 ?
O2 Sm2 O12 71.2(5) . 4_575 ?
O8 Sm2 O11' 67.3(6) 2_845 4_575 ?
O15 Sm2 O11' 89.7(5) 2_845 4_575 ?
O2' Sm2 O11' 122.6(7) . 4_575 ?
O5 Sm2 O11' 158.7(4) . 4_575 ?
O13 Sm2 O11' 93.5(5) . 4_575 ?
O2 Sm2 O11' 92.7(7) . 4_575 ?
O12 Sm2 O11' 50.6(5) 4_575 4_575 ?
O8 Sm2 O11 83.8(5) 2_845 4_575 ?
O15 Sm2 O11 79.2(5) 2_845 4_575 ?
O2' Sm2 O11 142.0(7) . 4_575 ?
O5 Sm2 O11 154.3(5) . 4_575 ?
O13 Sm2 O11 73.3(5) . 4_575 ?
O2 Sm2 O11 112.0(7) . 4_575 ?
O12 Sm2 O11 54.2(5) 4_575 4_575 ?
O11' Sm2 O11 21.7(5) 4_575 4_575 ?
O8 Sm2 O14 154.8(4) 2_845 . ?
O15 Sm2 O14 121.8(3) 2_845 . ?
O2' Sm2 O14 71.9(6) . . ?
O5 Sm2 O14 77.7(3) . . ?
O13 Sm2 O14 53.4(3) . . ?
O2 Sm2 O14 84.5(6) . . ?
O12 Sm2 O14 75.8(3) 4_575 . ?
O11' Sm2 O14 123.5(5) 4_575 . ?
O11 Sm2 O14 113.6(4) 4_575 . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 124.5(9) . . ?
C6 C1 C7 115.5(9) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 121.2(10) . . ?
C4 C5 C8 118.7(10) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 O3 Co1 126.0(13) . . ?
C7 O1 Sm1 140.3(13) . . ?
C7 O2 Sm2 137.9(13) . . ?
C1' C5' C6' 120.0 . . ?
C1' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C2' C1' C5' 120.0 . . ?
C2' C1' C7 131.3(13) . . ?
C5' C1' C7 108.5(13) . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C3' C4' C6' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C6' C4' H4' 120.0 . . ?
C4' C6' C5' 120.0 . . ?
C4' C6' C8 117.3(12) . . ?
C5' C6' C8 122.5(12) . . ?
C8 O4' Co1 132(3) . . ?
C7 O2' Sm2 128.7(15) . . ?
C7 O2' Sm1 93.5(12) . . ?
Sm2 O2' Sm1 109.4(7) . . ?
C7 O1' Sm1 101.7(17) . . ?
O1' C7 O2 144(2) . . ?
O1' C7 O1 43.2(14) . . ?
O2 C7 O1 132.4(16) . . ?
O1' C7 O2' 119(2) . . ?
O2 C7 O2' 55.6(13) . . ?
O1 C7 O2' 81.2(15) . . ?
O1' C7 C1' 136(2) . . ?
O2 C7 C1' 65.8(14) . . ?
O1 C7 C1' 155.0(15) . . ?
O2' C7 C1' 104.8(15) . . ?
O1' C7 C1 69.9(17) . . ?
O2 C7 C1 116.9(14) . . ?
O1 C7 C1 107.5(15) . . ?
O2' C7 C1 170.9(16) . . ?
C1' C7 C1 66.2(9) . . ?
O4' C8 O3 61.3(18) . . ?
O4' C8 O3' 131(3) . . ?
O3 C8 O3' 70.7(17) . . ?
O4' C8 O4 57.6(18) . . ?
O3 C8 O4 117.9(13) . . ?
O3' C8 O4 158(2) . . ?
O4' C8 C5 167(2) . . ?
O3 C8 C5 120.6(14) . . ?
O3' C8 C5 56.3(16) . . ?
O4 C8 C5 121.4(14) . . ?
O4' C8 C6' 116(2) . . ?
O3 C8 C6' 168.3(16) . . ?
O3' C8 C6' 113.8(17) . . ?
O4 C8 C6' 62.4(12) . . ?
C5 C8 C6' 59.6(10) . . ?
C10 C9 C14 118.3(12) . . ?
C10 C9 C16 119.6(11) . . ?
C14 C9 C16 122.0(12) . . ?
C9 C10 C11 120.6(12) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.6(13) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 122.8(14) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 117.9(12) . . ?
C12 C13 C15 119.8(15) . . ?
C14 C13 C15 122.3(14) . . ?
C13 C14 C9 121.6(12) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O7 C15 O8 124.4(15) . . ?
O7 C15 C13 116.4(17) . . ?
O8 C15 C13 119.0(16) . . ?
O6 C16 O5 120.8(12) . . ?
O6 C16 C9 119.9(12) . . ?
O5 C16 C9 119.2(12) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C23 120.5(7) . . ?
C22 C17 C23 119.3(7) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 119.0(8) . . ?
C20 C21 C24 121.0(8) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O11' C23 O12 121.7(16) . . ?
O11' C23 O11 41.3(10) . . ?
O12 C23 O11 118.5(16) . . ?
O11' C23 C17 115.1(14) . . ?
O12 C23 C17 118.4(12) . . ?
O11 C23 C17 119.3(13) . . ?
O11' C23 Sm2 62.7(11) . 4_576 ?
O12 C23 Sm2 61.6(8) . 4_576 ?
O11 C23 Sm2 63.3(9) . 4_576 ?
C17 C23 Sm2 173.8(10) . 4_576 ?
O9 C24 O10 122.5(15) . . ?
O9 C24 C21 120.8(16) . . ?
O10 C24 C21 116.6(12) . . ?
C26 C25 C30 116.8(12) . . ?
C26 C25 C31 124.0(12) . . ?
C30 C25 C31 118.7(11) . . ?
C27 C26 C25 123.7(15) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 116.5(15) . . ?
C26 C27 H27 121.8 . . ?
C28 C27 H27 121.8 . . ?
C27 C28 C29 124.8(14) . . ?
C27 C28 H28 117.6 . . ?
C29 C28 H28 117.6 . . ?
C30 C29 C28 115.9(12) . . ?
C30 C29 C32 125.8(13) . . ?
C28 C29 C32 118.3(11) . . ?
C29 C30 C25 122.1(13) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
O14 C31 O13 116.5(13) . . ?
O14 C31 C25 122.6(12) . . ?
O13 C31 C25 120.2(11) . . ?
O16 C32 O15 126.0(14) . . ?
O16 C32 C29 117.8(13) . . ?
O15 C32 C29 115.9(14) . . ?
C34 C33 N1 120.0 . . ?
C34 C33 H33 120.0 . . ?
N1 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
N1 C37 C36 120.0 . . ?
N1 C37 C38 114.5(8) . . ?
C36 C37 C38 125.3(8) . . ?
C37 N1 C33 120.0 . . ?
C37 N1 Co1 117.8(5) . . ?
C33 N1 Co1 122.2(5) . . ?
N4 C38 C37 109.6(10) . . ?
N4 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
N4 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 N2 120.0 . . ?
C40 C39 H39 120.0 . . ?
N2 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N2 C43 C42 120.0 . . ?
N2 C43 C44 114.4(9) . . ?
C42 C43 C44 125.3(9) . . ?
C43 N2 C39 120.0 . . ?
C43 N2 Co1 115.8(6) . . ?
C39 N2 Co1 124.2(6) . . ?
N4 C44 C43 112.8(12) . . ?
N4 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
N4 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 N3 120.0 . . ?
C46 C45 H45 120.0 . . ?
N3 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 N3 120.0 . . ?
C48 C49 C50 125.5(9) . . ?
N3 C49 C50 114.4(9) . . ?
C49 N3 C45 120.0 . . ?
C49 N3 Co1 118.0(5) . . ?
C45 N3 Co1 122.0(5) . . ?
N4 C50 C49 110.3(11) . . ?
N4 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
N4 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C44 N4 C50 112.0(12) . . ?
C44 N4 C38 110.3(11) . . ?
C50 N4 C38 112.0(11) . . ?
C44 N4 Co1 106.0(9) . . ?
C50 N4 Co1 108.0(8) . . ?
C38 N4 Co1 108.3(8) . . ?
C16 O5 Sm2 140.9(7) . . ?
C16 O5 Sm1 90.0(8) . . ?
Sm2 O5 Sm1 115.0(4) . . ?
C16 O6 Sm1 97.6(8) . . ?
C15 O7 Sm1 152.6(12) . 2_855 ?
C15 O8 Sm2 129.5(11) . 2_855 ?
C24 O9 Sm1 90.4(10) . . ?
C24 O10 Sm1 93.9(8) . . ?
O11' O11 C23 57.5(18) . . ?
O11' O11 Sm2 78.1(19) . 4_576 ?
C23 O11 Sm2 86.5(10) . 4_576 ?
O11 O11' C23 81(2) . . ?
O11 O11' Sm2 80.2(19) . 4_576 ?
C23 O11' Sm2 91.8(13) . 4_576 ?
C23 O12 Sm2 92.6(9) . 4_576 ?
C31 O13 Sm2 97.7(8) . . ?
C31 O14 Sm2 92.3(8) . . ?
C32 O15 Sm2 167.3(11) . 2_855 ?
C32 O16 Sm1 156.8(10) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 177.1(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 -175.8(12) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C8 C5 C6 C1 175.7(12) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 -177.3(10) . . . . ?
N3 Co1 O3 C8 52.6(16) . . . . ?
O4' Co1 O3 C8 -16.1(16) . . . . ?
N1 Co1 O3 C8 -78.2(15) . . . . ?
N2 Co1 O3 C8 171.9(15) . . . . ?
N4 Co1 O3 C8 167.3(14) . . . . ?
O16 Sm1 O1 C7 -128(2) 1_545 . . . ?
O7 Sm1 O1 C7 -49(2) 2_845 . . . ?
O10 Sm1 O1 C7 154(3) . . . . ?
OW1 Sm1 O1 C7 -39(4) . . . . ?
O6 Sm1 O1 C7 77(2) . . . . ?
O9 Sm1 O1 C7 156(2) . . . . ?
O5 Sm1 O1 C7 27(2) . . . . ?
O2' Sm1 O1 C7 27(2) . . . . ?
O1' Sm1 O1 C7 -90(4) . . . . ?
O8 Sm2 O2 C7 81(2) 2_845 . . . ?
O15 Sm2 O2 C7 53(3) 2_845 . . . ?
O2' Sm2 O2 C7 -28(2) . . . . ?
O5 Sm2 O2 C7 -13(2) . . . . ?
O13 Sm2 O2 C7 -117(2) . . . . ?
O12 Sm2 O2 C7 -167(3) 4_575 . . . ?
O11' Sm2 O2 C7 146(2) 4_575 . . . ?
O11 Sm2 O2 C7 156(2) 4_575 . . . ?
O14 Sm2 O2 C7 -91(2) . . . . ?
C6' C5' C1' C2' 0.0 . . . . ?
C6' C5' C1' C7 -176.6(17) . . . . ?
C5' C1' C2' C3' 0.0 . . . . ?
C7 C1' C2' C3' 176(2) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C2' C3' C4' C6' 0.0 . . . . ?
C3' C4' C6' C5' 0.0 . . . . ?
C3' C4' C6' C8 -175.2(19) . . . . ?
C1' C5' C6' C4' 0.0 . . . . ?
C1' C5' C6' C8 175(2) . . . . ?
O3 Co1 O4' C8 21(2) . . . . ?
N3 Co1 O4' C8 -98(3) . . . . ?
N1 Co1 O4' C8 145(3) . . . . ?
N2 Co1 O4' C8 30(3) . . . . ?
N4 Co1 O4' C8 -161.9(17) . . . . ?
O8 Sm2 O2' C7 -45.3(17) 2_845 . . . ?
O15 Sm2 O2' C7 -112.2(16) 2_845 . . . ?
O5 Sm2 O2' C7 -143.9(19) . . . . ?
O13 Sm2 O2' C7 134.8(15) . . . . ?
O2 Sm2 O2' C7 19.7(15) . . . . ?
O12 Sm2 O2' C7 57.5(17) 4_575 . . . ?
O11' Sm2 O2' C7 12(2) 4_575 . . . ?
O11 Sm2 O2' C7 25(2) 4_575 . . . ?
O14 Sm2 O2' C7 130.9(18) . . . . ?
O8 Sm2 O2' Sm1 66.0(7) 2_845 . . . ?
O15 Sm2 O2' Sm1 -0.9(12) 2_845 . . . ?
O5 Sm2 O2' Sm1 -32.6(5) . . . . ?
O13 Sm2 O2' Sm1 -113.9(7) . . . . ?
O2 Sm2 O2' Sm1 131.0(18) . . . . ?
O12 Sm2 O2' Sm1 168.8(7) 4_575 . . . ?
O11' Sm2 O2' Sm1 123.4(8) 4_575 . . . ?
O11 Sm2 O2' Sm1 136.7(8) 4_575 . . . ?
O14 Sm2 O2' Sm1 -117.8(8) . . . . ?
O1 Sm1 O2' C7 -14.3(10) . . . . ?
O16 Sm1 O2' C7 18.0(13) 1_545 . . . ?
O7 Sm1 O2' C7 82.4(11) 2_845 . . . ?
O10 Sm1 O2' C7 -63.5(11) . . . . ?
OW1 Sm1 O2' C7 142.7(8) . . . . ?
O6 Sm1 O2' C7 -146.4(11) . . . . ?
O9 Sm1 O2' C7 -99.1(12) . . . . ?
O5 Sm1 O2' C7 166.3(13) . . . . ?
O1' Sm1 O2' C7 2.5(11) . . . . ?
O1 Sm1 O2' Sm2 -147.5(15) . . . . ?
O16 Sm1 O2' Sm2 -115.2(7) 1_545 . . . ?
O7 Sm1 O2' Sm2 -50.8(7) 2_845 . . . ?
O10 Sm1 O2' Sm2 163.3(7) . . . . ?
OW1 Sm1 O2' Sm2 9.5(12) . . . . ?
O6 Sm1 O2' Sm2 80.4(8) . . . . ?
O9 Sm1 O2' Sm2 127.7(6) . . . . ?
O5 Sm1 O2' Sm2 33.1(5) . . . . ?
O1' Sm1 O2' Sm2 -130.7(13) . . . . ?
O1 Sm1 O1' C7 47(3) . . . . ?
O16 Sm1 O1' C7 -171.0(18) 1_545 . . . ?
O7 Sm1 O1' C7 -89.7(18) 2_845 . . . ?
O10 Sm1 O1' C7 108.0(18) . . . . ?
OW1 Sm1 O1' C7 -102.5(18) . . . . ?
O6 Sm1 O1' C7 33(2) . . . . ?
O9 Sm1 O1' C7 122.2(16) . . . . ?
O5 Sm1 O1' C7 -16.6(18) . . . . ?
O2' Sm1 O1' C7 -3.4(14) . . . . ?
Sm1 O1' C7 O2 76(4) . . . . ?
Sm1 O1' C7 O1 -26.4(15) . . . . ?
Sm1 O1' C7 O2' 5(2) . . . . ?
Sm1 O1' C7 C1' -169.9(19) . . . . ?
Sm1 O1' C7 C1 -175.5(14) . . . . ?
Sm2 O2 C7 O1' -66(5) . . . . ?
Sm2 O2 C7 O1 -1(4) . . . . ?
Sm2 O2 C7 O2' 27.6(19) . . . . ?
Sm2 O2 C7 C1' 158(3) . . . . ?
Sm2 O2 C7 C1 -158.5(16) . . . . ?
Sm1 O1 C7 O1' 119(3) . . . . ?
Sm1 O1 C7 O2 -10(4) . . . . ?
Sm1 O1 C7 O2' -34(2) . . . . ?
Sm1 O1 C7 C1' -140(3) . . . . ?
Sm1 O1 C7 C1 148.9(19) . . . . ?
Sm2 O2' C7 O1' 113(2) . . . . ?
Sm1 O2' C7 O1' -5(2) . . . . ?
Sm2 O2' C7 O2 -24.4(18) . . . . ?
Sm1 O2' C7 O2 -142.6(17) . . . . ?
Sm2 O2' C7 O1 134.3(17) . . . . ?
Sm1 O2' C7 O1 16.0(11) . . . . ?
Sm2 O2' C7 C1' -70.5(18) . . . . ?
Sm1 O2' C7 C1' 171.3(11) . . . . ?
Sm2 O2' C7 C1 -61(9) . . . . ?
Sm1 O2' C7 C1 -180(100) . . . . ?
C2' C1' C7 O1' 162(3) . . . . ?
C5' C1' C7 O1' -22(3) . . . . ?
C2' C1' C7 O2 -54(2) . . . . ?
C5' C1' C7 O2 122.0(17) . . . . ?
C2' C1' C7 O1 88(4) . . . . ?
C5' C1' C7 O1 -96(4) . . . . ?
C2' C1' C7 O2' -13(2) . . . . ?
C5' C1' C7 O2' 162.6(14) . . . . ?
C2' C1' C7 C1 168(2) . . . . ?
C5' C1' C7 C1 -15.8(11) . . . . ?
C2 C1 C7 O1' 24.5(19) . . . . ?
C6 C1 C7 O1' -158.4(18) . . . . ?
C2 C1 C7 O2 165.3(15) . . . . ?
C6 C1 C7 O2 -17.6(19) . . . . ?
C2 C1 C7 O1 2.9(16) . . . . ?
C6 C1 C7 O1 -180.0(12) . . . . ?
C2 C1 C7 O2' -161(8) . . . . ?
C6 C1 C7 O2' 16(9) . . . . ?
C2 C1 C7 C1' -151.3(14) . . . . ?
C6 C1 C7 C1' 25.9(12) . . . . ?
Co1 O4' C8 O3 -21(2) . . . . ?
Co1 O4' C8 O3' -6(5) . . . . ?
Co1 O4' C8 O4 148(3) . . . . ?
Co1 O4' C8 C5 -123(9) . . . . ?
Co1 O4' C8 C6' 172(2) . . . . ?
Co1 O3 C8 O4' 20(2) . . . . ?
Co1 O3 C8 O3' -148(2) . . . . ?
Co1 O3 C8 O4 9(2) . . . . ?
Co1 O3 C8 C5 -175.2(11) . . . . ?
Co1 O3 C8 C6' 97(8) . . . . ?
C6 C5 C8 O4' -96(11) . . . . ?
C4 C5 C8 O4' 80(11) . . . . ?
C6 C5 C8 O3 169.9(12) . . . . ?
C4 C5 C8 O3 -14.3(18) . . . . ?
C6 C5 C8 O3' 139(2) . . . . ?
C4 C5 C8 O3' -45(2) . . . . ?
C6 C5 C8 O4 -14.6(19) . . . . ?
C4 C5 C8 O4 161.2(13) . . . . ?
C6 C5 C8 C6' -23.7(13) . . . . ?
C4 C5 C8 C6' 152.1(15) . . . . ?
C4' C6' C8 O4' -2(3) . . . . ?
C5' C6' C8 O4' -177(2) . . . . ?
C4' C6' C8 O3 -74(8) . . . . ?
C5' C6' C8 O3 111(7) . . . . ?
C4' C6' C8 O3' 176(2) . . . . ?
C5' C6' C8 O3' 1(3) . . . . ?
C4' C6' C8 O4 20.8(14) . . . . ?
C5' C6' C8 O4 -154.3(18) . . . . ?
C4' C6' C8 C5 -168.0(18) . . . . ?
C5' C6' C8 C5 16.9(14) . . . . ?
C14 C9 C10 C11 1.8(19) . . . . ?
C16 C9 C10 C11 178.9(12) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C15 -179.7(14) . . . . ?
C12 C13 C14 C9 3.1(19) . . . . ?
C15 C13 C14 C9 -177.4(11) . . . . ?
C10 C9 C14 C13 -3.9(18) . . . . ?
C16 C9 C14 C13 179.1(11) . . . . ?
C12 C13 C15 O7 -176.0(13) . . . . ?
C14 C13 C15 O7 4.5(19) . . . . ?
C12 C13 C15 O8 7(2) . . . . ?
C14 C13 C15 O8 -172.2(13) . . . . ?
C10 C9 C16 O6 -7.1(18) . . . . ?
C14 C9 C16 O6 169.8(12) . . . . ?
C10 C9 C16 O5 172.9(11) . . . . ?
C14 C9 C16 O5 -10.2(18) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C23 C17 C18 C19 174.3(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 -177.1(11) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C24 C21 C22 C17 177.2(10) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C23 C17 C22 C21 -174.4(11) . . . . ?
C18 C17 C23 O11' -170.7(15) . . . . ?
C22 C17 C23 O11' 4(2) . . . . ?
C18 C17 C23 O12 -15.0(18) . . . . ?
C22 C17 C23 O12 159.4(11) . . . . ?
C18 C17 C23 O11 142.9(12) . . . . ?
C22 C17 C23 O11 -42.7(17) . . . . ?
C18 C17 C23 Sm2 -103(8) . . . 4_576 ?
C22 C17 C23 Sm2 71(8) . . . 4_576 ?
C22 C21 C24 O9 29.0(16) . . . . ?
C20 C21 C24 O9 -153.8(10) . . . . ?
C22 C21 C24 O10 -152.1(11) . . . . ?
C20 C21 C24 O10 25.1(16) . . . . ?
C30 C25 C26 C27 6(2) . . . . ?
C31 C25 C26 C27 177.7(16) . . . . ?
C25 C26 C27 C28 -6(3) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C27 C28 C29 C32 -176.2(15) . . . . ?
C28 C29 C30 C25 -3.6(19) . . . . ?
C32 C29 C30 C25 175.9(12) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C31 C25 C30 C29 -172.9(13) . . . . ?
C26 C25 C31 O14 -13(2) . . . . ?
C30 C25 C31 O14 159.1(14) . . . . ?
C26 C25 C31 O13 157.4(15) . . . . ?
C30 C25 C31 O13 -31(2) . . . . ?
C30 C29 C32 O16 175.2(14) . . . . ?
C28 C29 C32 O16 -5.3(18) . . . . ?
C30 C29 C32 O15 -10.6(19) . . . . ?
C28 C29 C32 O15 168.9(12) . . . . ?
N1 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 N1 0.0 . . . . ?
C35 C36 C37 C38 175.1(10) . . . . ?
C36 C37 N1 C33 0.0 . . . . ?
C38 C37 N1 C33 -175.6(9) . . . . ?
C36 C37 N1 Co1 -178.3(5) . . . . ?
C38 C37 N1 Co1 6.1(8) . . . . ?
C34 C33 N1 C37 0.0 . . . . ?
C34 C33 N1 Co1 178.2(6) . . . . ?
O3 Co1 N1 C37 -153.4(6) . . . . ?
N3 Co1 N1 C37 79.2(5) . . . . ?
O4' Co1 N1 C37 175.9(9) . . . . ?
N2 Co1 N1 C37 -58.3(5) . . . . ?
N4 Co1 N1 C37 12.2(5) . . . . ?
O3 Co1 N1 C33 28.4(7) . . . . ?
N3 Co1 N1 C33 -99.0(5) . . . . ?
O4' Co1 N1 C33 -2.3(10) . . . . ?
N2 Co1 N1 C33 123.4(5) . . . . ?
N4 Co1 N1 C33 -166.1(5) . . . . ?
N1 C37 C38 N4 -31.0(13) . . . . ?
C36 C37 C38 N4 153.7(8) . . . . ?
N2 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 N2 0.0 . . . . ?
C41 C42 C43 C44 -173.4(12) . . . . ?
C42 C43 N2 C39 0.0 . . . . ?
C44 C43 N2 C39 174.0(11) . . . . ?
C42 C43 N2 Co1 178.0(6) . . . . ?
C44 C43 N2 Co1 -8.0(10) . . . . ?
C40 C39 N2 C43 0.0 . . . . ?
C40 C39 N2 Co1 -177.8(6) . . . . ?
O3 Co1 N2 C43 -156.2(7) . . . . ?
N3 Co1 N2 C43 -43.9(6) . . . . ?
O4' Co1 N2 C43 -161.8(10) . . . . ?
N1 Co1 N2 C43 93.0(5) . . . . ?
N4 Co1 N2 C43 22.5(5) . . . . ?
O3 Co1 N2 C39 21.7(7) . . . . ?
N3 Co1 N2 C39 134.0(6) . . . . ?
O4' Co1 N2 C39 16.1(11) . . . . ?
N1 Co1 N2 C39 -89.1(6) . . . . ?
N4 Co1 N2 C39 -159.6(6) . . . . ?
N2 C43 C44 N4 -22.4(15) . . . . ?
C42 C43 C44 N4 151.3(8) . . . . ?
N3 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N3 0.0 . . . . ?
C47 C48 C49 C50 177.3(12) . . . . ?
C48 C49 N3 C45 0.0 . . . . ?
C50 C49 N3 C45 -177.6(10) . . . . ?
C48 C49 N3 Co1 -179.9(7) . . . . ?
C50 C49 N3 Co1 2.6(10) . . . . ?
C46 C45 N3 C49 0.0 . . . . ?
C46 C45 N3 Co1 179.9(7) . . . . ?
O3 Co1 N3 C49 -179.8(7) . . . . ?
O4' Co1 N3 C49 -147.0(10) . . . . ?
N1 Co1 N3 C49 -52.6(6) . . . . ?
N2 Co1 N3 C49 81.3(6) . . . . ?
N4 Co1 N3 C49 14.7(6) . . . . ?
O3 Co1 N3 C45 0.3(8) . . . . ?
O4' Co1 N3 C45 33.1(10) . . . . ?
N1 Co1 N3 C45 127.5(6) . . . . ?
N2 Co1 N3 C45 -98.6(6) . . . . ?
N4 Co1 N3 C45 -165.2(6) . . . . ?
C48 C49 C50 N4 154.0(9) . . . . ?
N3 C49 C50 N4 -28.6(14) . . . . ?
C43 C44 N4 C50 155.9(11) . . . . ?
C43 C44 N4 C38 -78.7(15) . . . . ?
C43 C44 N4 Co1 38.3(13) . . . . ?
C49 C50 N4 C44 -77.9(15) . . . . ?
C49 C50 N4 C38 157.5(11) . . . . ?
C49 C50 N4 Co1 38.4(13) . . . . ?
C37 C38 N4 C44 154.3(12) . . . . ?
C37 C38 N4 C50 -80.2(14) . . . . ?
C37 C38 N4 Co1 38.8(12) . . . . ?
O3 Co1 N4 C44 -28(2) . . . . ?
N3 Co1 N4 C44 91.2(9) . . . . ?
O4' Co1 N4 C44 158(2) . . . . ?
N1 Co1 N4 C44 -146.5(9) . . . . ?
N2 Co1 N4 C44 -32.5(9) . . . . ?
O3 Co1 N4 C50 -148(2) . . . . ?
N3 Co1 N4 C50 -29.0(9) . . . . ?
O4' Co1 N4 C50 38(3) . . . . ?
N1 Co1 N4 C50 93.3(9) . . . . ?
N2 Co1 N4 C50 -152.7(10) . . . . ?
O3 Co1 N4 C38 91(2) . . . . ?
N3 Co1 N4 C38 -150.4(10) . . . . ?
O4' Co1 N4 C38 -84(3) . . . . ?
N1 Co1 N4 C38 -28.1(9) . . . . ?
N2 Co1 N4 C38 85.9(9) . . . . ?
O6 C16 O5 Sm2 123.2(13) . . . . ?
C9 C16 O5 Sm2 -56.8(19) . . . . ?
O6 C16 O5 Sm1 -8.8(12) . . . . ?
C9 C16 O5 Sm1 171.2(9) . . . . ?
O8 Sm2 O5 C16 -167.5(15) 2_845 . . . ?
O15 Sm2 O5 C16 116.2(15) 2_845 . . . ?
O2' Sm2 O5 C16 -87.6(16) . . . . ?
O13 Sm2 O5 C16 37.5(15) . . . . ?
O2 Sm2 O5 C16 -95.7(15) . . . . ?
O12 Sm2 O5 C16 -41.9(18) 4_575 . . . ?
O11' Sm2 O5 C16 163.0(17) 4_575 . . . ?
O11 Sm2 O5 C16 107.7(17) 4_575 . . . ?
O14 Sm2 O5 C16 -11.7(14) . . . . ?
O8 Sm2 O5 Sm1 -42.6(5) 2_845 . . . ?
O15 Sm2 O5 Sm1 -118.9(4) 2_845 . . . ?
O2' Sm2 O5 Sm1 37.3(6) . . . . ?
O13 Sm2 O5 Sm1 162.5(3) . . . . ?
O2 Sm2 O5 Sm1 29.2(6) . . . . ?
O12 Sm2 O5 Sm1 83.0(7) 4_575 . . . ?
O11' Sm2 O5 Sm1 -72.0(16) 4_575 . . . ?
O11 Sm2 O5 Sm1 -127.4(10) 4_575 . . . ?
O14 Sm2 O5 Sm1 113.2(4) . . . . ?
O1 Sm1 O5 C16 114.8(8) . . . . ?
O16 Sm1 O5 C16 -143.2(10) 1_545 . . . ?
O7 Sm1 O5 C16 -163.4(8) 2_845 . . . ?
O10 Sm1 O5 C16 46.4(9) . . . . ?
OW1 Sm1 O5 C16 -82.4(7) . . . . ?
O6 Sm1 O5 C16 4.8(7) . . . . ?
O9 Sm1 O5 C16 -17.3(8) . . . . ?
O2' Sm1 O5 C16 115.1(9) . . . . ?
O1' Sm1 O5 C16 126.7(9) . . . . ?
O1 Sm1 O5 Sm2 -34.1(6) . . . . ?
O16 Sm1 O5 Sm2 67.9(10) 1_545 . . . ?
O7 Sm1 O5 Sm2 47.8(4) 2_845 . . . ?
O10 Sm1 O5 Sm2 -102.5(5) . . . . ?
OW1 Sm1 O5 Sm2 128.8(4) . . . . ?
O6 Sm1 O5 Sm2 -144.0(6) . . . . ?
O9 Sm1 O5 Sm2 -166.1(3) . . . . ?
O2' Sm1 O5 Sm2 -33.7(6) . . . . ?
O1' Sm1 O5 Sm2 -22.1(6) . . . . ?
O5 C16 O6 Sm1 9.3(13) . . . . ?
C9 C16 O6 Sm1 -170.6(9) . . . . ?
O1 Sm1 O6 C16 -83.7(9) . . . . ?
O16 Sm1 O6 C16 149.1(8) 1_545 . . . ?
O7 Sm1 O6 C16 9.2(10) 2_845 . . . ?
O10 Sm1 O6 C16 -152.1(9) . . . . ?
OW1 Sm1 O6 C16 79.6(8) . . . . ?
O9 Sm1 O6 C16 154.7(9) . . . . ?
O5 Sm1 O6 C16 -5.1(7) . . . . ?
O2' Sm1 O6 C16 -55.2(9) . . . . ?
O1' Sm1 O6 C16 -80.3(11) . . . . ?
O8 C15 O7 Sm1 7(3) . . . 2_855 ?
C13 C15 O7 Sm1 -169.7(15) . . . 2_855 ?
O7 C15 O8 Sm2 26(2) . . . 2_855 ?
C13 C15 O8 Sm2 -157.2(9) . . . 2_855 ?
O10 C24 O9 Sm1 -1.9(15) . . . . ?
C21 C24 O9 Sm1 176.9(11) . . . . ?
O1 Sm1 O9 C24 -0.6(11) . . . . ?
O16 Sm1 O9 C24 -85.7(8) 1_545 . . . ?
O7 Sm1 O9 C24 -135.2(9) 2_845 . . . ?
O10 Sm1 O9 C24 1.1(8) . . . . ?
OW1 Sm1 O9 C24 -175.7(8) . . . . ?
O6 Sm1 O9 C24 97.3(8) . . . . ?
O5 Sm1 O9 C24 115.1(8) . . . . ?
O2' Sm1 O9 C24 47.4(11) . . . . ?
O1' Sm1 O9 C24 -16.4(11) . . . . ?
O9 C24 O10 Sm1 2.0(16) . . . . ?
C21 C24 O10 Sm1 -176.9(10) . . . . ?
O1 Sm1 O10 C24 177.5(11) . . . . ?
O16 Sm1 O10 C24 80.4(10) 1_545 . . . ?
O7 Sm1 O10 C24 134.4(9) 2_845 . . . ?
OW1 Sm1 O10 C24 2.9(11) . . . . ?
O6 Sm1 O10 C24 -72.6(9) . . . . ?
O9 Sm1 O10 C24 -1.0(8) . . . . ?
O5 Sm1 O10 C24 -103.7(10) . . . . ?
O2' Sm1 O10 C24 -153.0(10) . . . . ?
O1' Sm1 O10 C24 165.2(11) . . . . ?
O12 C23 O11 O11' -107(2) . . . . ?
C17 C23 O11 O11' 95(2) . . . . ?
Sm2 C23 O11 O11' -78.1(19) 4_576 . . . ?
O11' C23 O11 Sm2 78.1(19) . . . 4_576 ?
O12 C23 O11 Sm2 -28.5(14) . . . 4_576 ?
C17 C23 O11 Sm2 173.6(11) . . . 4_576 ?
Sm2 O11 O11' C23 -93.4(10) 4_576 . . . ?
C23 O11 O11' Sm2 93.4(10) . . . 4_576 ?
O12 C23 O11' O11 98(3) . . . . ?
C17 C23 O11' O11 -107(2) . . . . ?
Sm2 C23 O11' O11 79.8(18) 4_576 . . . ?
O12 C23 O11' Sm2 19(2) . . . 4_576 ?
O11 C23 O11' Sm2 -79.8(18) . . . 4_576 ?
C17 C23 O11' Sm2 173.5(11) . . . 4_576 ?
O11' C23 O12 Sm2 -19(2) . . . 4_576 ?
O11 C23 O12 Sm2 29.1(15) . . . 4_576 ?
C17 C23 O12 Sm2 -172.9(11) . . . 4_576 ?
O14 C31 O13 Sm2 0.8(14) . . . . ?
C25 C31 O13 Sm2 -169.9(12) . . . . ?
O8 Sm2 O13 C31 175.1(10) 2_845 . . . ?
O15 Sm2 O13 C31 -141.2(9) 2_845 . . . ?
O2' Sm2 O13 C31 -5.1(12) . . . . ?
O5 Sm2 O13 C31 -67.6(9) . . . . ?
O2 Sm2 O13 C31 32.8(12) . . . . ?
O12 Sm2 O13 C31 81.5(9) 4_575 . . . ?
O11' Sm2 O13 C31 129.6(10) 4_575 . . . ?
O11 Sm2 O13 C31 137.6(10) 4_575 . . . ?
O14 Sm2 O13 C31 -0.5(8) . . . . ?
O13 C31 O14 Sm2 -0.7(14) . . . . ?
C25 C31 O14 Sm2 169.7(13) . . . . ?
O8 Sm2 O14 C31 -174.6(11) 2_845 . . . ?
O15 Sm2 O14 C31 47.8(10) 2_845 . . . ?
O2' Sm2 O14 C31 176.5(10) . . . . ?
O5 Sm2 O14 C31 111.8(9) . . . . ?
O13 Sm2 O14 C31 0.4(8) . . . . ?
O2 Sm2 O14 C31 -155.5(9) . . . . ?
O12 Sm2 O14 C31 -83.5(9) 4_575 . . . ?
O11' Sm2 O14 C31 -65.9(11) 4_575 . . . ?
O11 Sm2 O14 C31 -43.9(10) 4_575 . . . ?
O16 C32 O15 Sm2 19(5) . . . 2_855 ?
C29 C32 O15 Sm2 -154(4) . . . 2_855 ?
O15 C32 O16 Sm1 30(4) . . . 1_565 ?
C29 C32 O16 Sm1 -156(2) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.274
#===end

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 796887'
#TrackingRef '- crystals.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H68 N14 Ni2 O23 Y2, 7(H2 O)'
_chemical_formula_sum            'C88 H82 N14 Ni2 O30 Y2'
_chemical_formula_weight         2110.92

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   13.5520(8)
_cell_length_b                   17.7940(10)
_cell_length_c                   19.5140(11)
_cell_angle_alpha                73.946(1)
_cell_angle_beta                 81.002(1)
_cell_angle_gamma                86.582(1)
_cell_volume                     4465.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2164
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '\w scans'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23106
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.03
_reflns_number_total             15591
_reflns_number_gt                10394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.

Some H atoms bonded to water molecules were located in difference
Fourier maps and refined isotropically with distance restraints
of O---H = 0.90 \%A with U~iso~ = 1.5U~eq~(O)
(the OW1-H1b distance restraint of O---H = 0.85+-0.01 \%A).
In order to restrict the H-O-H angles of the water molecules,
the distances of H...H were restrained to 1.44 \%A.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.4529P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15591
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      11.384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.6623(5) -0.5992(4) 0.3889(3) 0.0283(18) Uani 1 1 d . . .
Ni2 Ni 0.7456(5) -0.5909(4) 0.8653(3) 0.0286(17) Uani 1 1 d . . .
Y1 Y 0.7856(4) -0.0352(3) 0.0602(2) 0.0241(13) Uani 1 1 d . . .
Y2 Y 0.5806(4) -0.0468(3) 0.6098(3) 0.0281(14) Uani 1 1 d . . .
C1 C 0.685(4) -0.654(3) 0.245(3) 0.032(13) Uani 1 1 d . . .
C2 C 0.774(4) -0.622(4) 0.204(3) 0.045(16) Uani 1 1 d . . .
H2 H 0.8101 -0.5879 0.2185 0.053 Uiso 1 1 calc R . .
C3 C 0.806(5) -0.644(4) 0.142(3) 0.06(2) Uani 1 1 d . . .
H3 H 0.8648 -0.6230 0.1128 0.073 Uiso 1 1 calc R . .
C4 C 0.753(5) -0.696(4) 0.121(3) 0.058(19) Uani 1 1 d . . .
H4 H 0.7778 -0.7100 0.0791 0.069 Uiso 1 1 calc R . .
C5 C 0.665(5) -0.728(3) 0.160(3) 0.042(15) Uani 1 1 d . . .
H5 H 0.6304 -0.7635 0.1462 0.050 Uiso 1 1 calc R . .
C6 C 0.632(4) -0.705(3) 0.222(3) 0.032(13) Uani 1 1 d . . .
C7 C 0.558(4) -0.689(3) 0.326(3) 0.030(13) Uani 1 1 d . . .
C8 C 0.488(4) -0.697(3) 0.394(3) 0.034(13) Uani 1 1 d . . .
H8A H 0.4362 -0.6561 0.3863 0.041 Uiso 1 1 calc RD . .
H8B H 0.4559 -0.7471 0.4084 0.041 Uiso 1 1 calc RD . .
C9 C 0.855(4) -0.704(3) 0.429(3) 0.031(13) Uani 1 1 d . . .
C10 C 0.935(5) -0.657(4) 0.395(3) 0.047(16) Uani 1 1 d . . .
H10 H 0.9271 -0.6067 0.3665 0.056 Uiso 1 1 calc R . .
C11 C 1.030(5) -0.689(4) 0.406(3) 0.052(17) Uani 1 1 d . . .
H11 H 1.0858 -0.6591 0.3840 0.063 Uiso 1 1 calc R . .
C12 C 1.042(5) -0.765(4) 0.449(4) 0.06(2) Uani 1 1 d . . .
H12 H 1.1060 -0.7841 0.4544 0.072 Uiso 1 1 calc R . .
C13 C 0.963(5) -0.812(4) 0.483(3) 0.055(18) Uani 1 1 d . . .
H13 H 0.9714 -0.8620 0.5125 0.066 Uiso 1 1 calc R . .
C14 C 0.869(4) -0.780(3) 0.472(3) 0.036(14) Uani 1 1 d . . .
C15 C 0.708(4) -0.753(3) 0.470(3) 0.030(13) Uani 1 1 d . . .
C16 C 0.598(4) -0.763(3) 0.481(3) 0.036(14) Uani 1 1 d . . .
H16A H 0.5744 -0.7814 0.5326 0.044 Uiso 1 1 calc R . .
H16B H 0.5834 -0.8028 0.4591 0.044 Uiso 1 1 calc R . .
C17 C 0.666(4) -0.522(3) 0.518(3) 0.032(13) Uani 1 1 d . . .
C18 C 0.748(5) -0.472(3) 0.495(3) 0.045(16) Uani 1 1 d . . .
H18 H 0.7849 -0.4647 0.4490 0.054 Uiso 1 1 calc R . .
C19 C 0.772(5) -0.435(4) 0.544(4) 0.052(17) Uani 1 1 d . . .
H19 H 0.8255 -0.4016 0.5305 0.063 Uiso 1 1 calc R . .
C20 C 0.717(5) -0.447(4) 0.612(4) 0.051(18) Uani 1 1 d . . .
H20 H 0.7361 -0.4217 0.6440 0.061 Uiso 1 1 calc R . .
C21 C 0.634(5) -0.494(3) 0.635(3) 0.042(15) Uani 1 1 d . . .
H21 H 0.5969 -0.5015 0.6802 0.050 Uiso 1 1 calc R . .
C22 C 0.611(4) -0.531(3) 0.586(3) 0.033(13) Uani 1 1 d . . .
C23 C 0.549(4) -0.603(3) 0.527(3) 0.032(13) Uani 1 1 d . . .
C24 C 0.486(4) -0.656(3) 0.507(3) 0.037(14) Uani 1 1 d . . .
H24A H 0.4275 -0.6277 0.4888 0.044 Uiso 1 1 calc R . .
H24B H 0.4628 -0.6986 0.5486 0.044 Uiso 1 1 calc R . .
C25 C 0.706(4) -0.464(3) 0.305(3) 0.033(13) Uani 1 1 d . . .
C26 C 0.753(4) -0.393(3) 0.251(3) 0.030(13) Uani 1 1 d . . .
C27 C 0.696(4) -0.337(3) 0.208(3) 0.035(14) Uani 1 1 d . . .
H27 H 0.6274 -0.3410 0.2150 0.042 Uiso 1 1 calc R . .
C28 C 0.742(4) -0.273(3) 0.156(3) 0.030(13) Uani 1 1 d . . .
C29 C 0.845(4) -0.268(3) 0.148(3) 0.035(14) Uani 1 1 d . . .
H29 H 0.8769 -0.2257 0.1127 0.042 Uiso 1 1 calc R . .
C30 C 0.901(4) -0.322(3) 0.189(3) 0.045(16) Uani 1 1 d . . .
H30 H 0.9700 -0.3166 0.1841 0.054 Uiso 1 1 calc R . .
C31 C 0.856(4) -0.386(3) 0.240(3) 0.042(15) Uani 1 1 d . . .
H31 H 0.8942 -0.4246 0.2675 0.050 Uiso 1 1 calc R . .
C32 C 0.681(5) -0.214(3) 0.108(3) 0.038(14) Uani 1 1 d . . .
C33 C 0.817(4) 0.029(3) -0.091(3) 0.029(12) Uani 1 1 d . . .
C34 C 0.826(4) 0.058(3) -0.172(3) 0.028(12) Uani 1 1 d . . .
C35 C 0.898(5) 0.113(4) -0.209(3) 0.048(17) Uani 1 1 d . . .
H35 H 0.9418 0.1306 -0.1852 0.057 Uiso 1 1 calc R . .
C36 C 0.904(5) 0.140(4) -0.284(3) 0.06(2) Uani 1 1 d . . .
H36 H 0.9534 0.1757 -0.3101 0.077 Uiso 1 1 calc R . .
C37 C 0.838(5) 0.115(4) -0.319(3) 0.057(19) Uani 1 1 d . . .
H37 H 0.8415 0.1344 -0.3690 0.068 Uiso 1 1 calc R . .
C38 C 0.766(4) 0.061(3) -0.283(3) 0.035(14) Uani 1 1 d . . .
C39 C 0.762(4) 0.033(3) -0.208(3) 0.032(13) Uani 1 1 d . . .
H39 H 0.7145 -0.0048 -0.1828 0.039 Uiso 1 1 calc R . .
C40 C 0.693(5) 0.032(3) -0.320(3) 0.039(15) Uani 1 1 d . . .
C41 C 0.905(4) 0.070(3) 0.135(3) 0.027(12) Uani 1 1 d . . .
C42 C 0.865(4) 0.084(3) 0.206(3) 0.030(13) Uani 1 1 d . . .
C43 C 0.929(5) 0.098(4) 0.248(3) 0.06(2) Uani 1 1 d . . .
H43 H 0.9980 0.0955 0.2335 0.074 Uiso 1 1 calc R . .
C44 C 0.893(5) 0.115(6) 0.313(4) 0.09(3) Uani 1 1 d . . .
H44 H 0.9378 0.1244 0.3415 0.111 Uiso 1 1 calc R . .
C45 C 0.792(5) 0.117(5) 0.336(3) 0.07(2) Uani 1 1 d . . .
H45 H 0.7670 0.1303 0.3780 0.081 Uiso 1 1 calc R . .
C46 C 0.726(4) 0.099(3) 0.295(3) 0.033(13) Uani 1 1 d . . .
C47 C 0.763(4) 0.084(3) 0.229(3) 0.029(12) Uani 1 1 d . . .
H47 H 0.7187 0.0754 0.2002 0.034 Uiso 1 1 calc R . .
C48 C 0.616(4) 0.093(3) 0.323(3) 0.031(13) Uani 1 1 d . . .
C49 C 0.761(4) -0.099(3) 0.210(3) 0.028(12) Uani 1 1 d . . .
C50 C 0.747(4) -0.134(3) 0.289(3) 0.029(13) Uani 1 1 d . . .
C51 C 0.671(4) -0.107(3) 0.334(2) 0.027(12) Uani 1 1 d . . .
H51 H 0.6252 -0.0706 0.3129 0.033 Uiso 1 1 calc R . .
C52 C 0.662(4) -0.135(3) 0.408(3) 0.031(13) Uani 1 1 d . . .
C53 C 0.729(5) -0.192(4) 0.438(3) 0.053(19) Uani 1 1 d . . .
H53 H 0.7234 -0.2115 0.4873 0.063 Uiso 1 1 calc R . .
C54 C 0.803(5) -0.221(4) 0.394(3) 0.07(2) Uani 1 1 d . . .
H54 H 0.8464 -0.2602 0.4147 0.079 Uiso 1 1 calc R . .
C55 C 0.813(5) -0.192(4) 0.319(3) 0.050(18) Uani 1 1 d . . .
H55 H 0.8634 -0.2107 0.2901 0.060 Uiso 1 1 calc R . .
C56 C 0.587(4) -0.099(3) 0.456(3) 0.031(13) Uani 1 1 d . . .
C57 C 0.709(4) -0.168(3) 0.665(3) 0.029(13) Uani 1 1 d . . .
C58 C 0.773(4) -0.229(3) 0.708(3) 0.028(12) Uani 1 1 d . . .
C59 C 0.863(5) -0.209(3) 0.722(3) 0.044(16) Uani 1 1 d . . .
H59 H 0.8841 -0.1576 0.7031 0.052 Uiso 1 1 calc R . .
C60 C 0.921(5) -0.264(3) 0.763(4) 0.054(18) Uani 1 1 d . . .
H60 H 0.9808 -0.2496 0.7729 0.065 Uiso 1 1 calc R . .
C61 C 0.891(5) -0.341(3) 0.788(3) 0.044(15) Uani 1 1 d . . .
H61 H 0.9312 -0.3783 0.8147 0.052 Uiso 1 1 calc R . .
C62 C 0.801(4) -0.363(3) 0.775(3) 0.030(13) Uani 1 1 d . . .
C63 C 0.742(4) -0.306(3) 0.735(3) 0.028(12) Uani 1 1 d . . .
H63 H 0.6805 -0.3197 0.7258 0.034 Uiso 1 1 calc R . .
C64 C 0.768(4) -0.446(3) 0.804(3) 0.030(13) Uani 1 1 d . . .
C65 C 0.837(4) -0.610(3) 0.707(3) 0.035(14) Uani 1 1 d . . .
C66 C 0.920(4) -0.562(3) 0.683(3) 0.044(16) Uani 1 1 d . . .
H66 H 0.9390 -0.5322 0.7110 0.053 Uiso 1 1 calc R . .
C67 C 0.972(5) -0.560(4) 0.615(4) 0.06(2) Uani 1 1 d . . .
H67 H 1.0277 -0.5278 0.5974 0.073 Uiso 1 1 calc R . .
C68 C 0.943(6) -0.604(5) 0.574(4) 0.07(2) Uani 1 1 d . . .
H68 H 0.9803 -0.6013 0.5288 0.081 Uiso 1 1 calc R . .
C69 C 0.861(6) -0.651(4) 0.596(3) 0.06(2) Uani 1 1 d . . .
H69 H 0.8425 -0.6809 0.5682 0.077 Uiso 1 1 calc R . .
C70 C 0.809(5) -0.653(3) 0.664(3) 0.043(16) Uani 1 1 d . . .
C71 C 0.708(4) -0.675(3) 0.767(3) 0.036(14) Uani 1 1 d . . .
C72 C 0.625(4) -0.705(3) 0.826(3) 0.041(15) Uani 1 1 d . . .
H72A H 0.6106 -0.7588 0.8287 0.049 Uiso 1 1 calc R . .
H72B H 0.5646 -0.6737 0.8186 0.049 Uiso 1 1 calc R . .
C73 C 0.924(4) -0.658(3) 0.952(3) 0.026(12) Uani 1 1 d . . .
C74 C 0.977(4) -0.593(3) 0.949(3) 0.038(14) Uani 1 1 d . . .
H74 H 0.9605 -0.5435 0.9213 0.046 Uiso 1 1 calc R . .
C75 C 1.055(5) -0.603(4) 0.987(3) 0.049(17) Uani 1 1 d . . .
H75 H 1.0922 -0.5603 0.9860 0.059 Uiso 1 1 calc R . .
C76 C 1.082(5) -0.678(4) 1.029(3) 0.049(17) Uani 1 1 d . . .
H76 H 1.1356 -0.6833 1.0541 0.059 Uiso 1 1 calc R . .
C77 C 1.028(4) -0.744(3) 1.033(3) 0.040(15) Uani 1 1 d . . .
H77 H 1.0452 -0.7929 1.0605 0.049 Uiso 1 1 calc R . .
C78 C 0.948(4) -0.732(3) 0.994(3) 0.030(13) Uani 1 1 d . . .
C79 C 0.817(4) -0.738(3) 0.942(3) 0.027(12) Uani 1 1 d . . .
C80 C 0.730(4) -0.767(3) 0.918(3) 0.038(14) Uani 1 1 d . . .
H80A H 0.7540 -0.7899 0.8788 0.045 Uiso 1 1 calc R . .
H80B H 0.6967 -0.8075 0.9578 0.045 Uiso 1 1 calc R . .
C81 C 0.648(4) -0.531(3) 1.002(3) 0.032(13) Uani 1 1 d . . .
C82 C 0.702(4) -0.466(3) 1.000(3) 0.040(15) Uani 1 1 d . . .
H82 H 0.7521 -0.4463 0.9623 0.048 Uiso 1 1 calc R . .
C83 C 0.677(5) -0.432(4) 1.057(4) 0.053(18) Uani 1 1 d . . .
H83 H 0.7115 -0.3890 1.0576 0.064 Uiso 1 1 calc R . .
C84 C 0.599(5) -0.462(4) 1.113(4) 0.056(19) Uani 1 1 d . . .
H84 H 0.5844 -0.4386 1.1507 0.068 Uiso 1 1 calc R . .
C85 C 0.545(5) -0.525(4) 1.115(3) 0.047(16) Uani 1 1 d . . .
H85 H 0.4933 -0.5446 1.1529 0.056 Uiso 1 1 calc R . .
C86 C 0.570(4) -0.558(3) 1.058(3) 0.037(14) Uani 1 1 d . . .
C87 C 0.590(4) -0.633(3) 0.984(3) 0.034(13) Uani 1 1 d . . .
C88 C 0.574(4) -0.698(3) 0.952(3) 0.041(15) Uani 1 1 d . . .
H88A H 0.5690 -0.7471 0.9890 0.049 Uiso 1 1 calc R . .
H88B H 0.5118 -0.6886 0.9316 0.049 Uiso 1 1 calc R . .
N1 N 0.636(3) -0.645(2) 0.310(2) 0.031(11) Uani 1 1 d . . .
N2 N 0.550(3) -0.725(2) 0.275(2) 0.033(11) Uani 1 1 d . . .
H2A H 0.5027 -0.7550 0.2748 0.039 Uiso 1 1 calc RD . .
N3 N 0.753(3) -0.689(2) 0.430(2) 0.028(10) Uani 1 1 d . . .
N4 N 0.773(4) -0.808(3) 0.497(2) 0.037(12) Uani 1 1 d . . .
H4A H 0.7587 -0.8543 0.5245 0.044 Uiso 1 1 calc RD . .
N5 N 0.627(3) -0.568(2) 0.482(2) 0.034(11) Uani 1 1 d . . .
N6 N 0.537(3) -0.583(2) 0.590(2) 0.035(11) Uani 1 1 d . . .
H6 H 0.4916 -0.6000 0.6262 0.042 Uiso 1 1 calc R . .
N7 N 0.545(3) -0.688(2) 0.450(2) 0.029(10) Uani 1 1 d . . .
N8 N 0.773(3) -0.625(3) 0.772(2) 0.033(11) Uani 1 1 d . . .
N9 N 0.725(4) -0.694(3) 0.704(2) 0.046(13) Uani 1 1 d . . .
H9 H 0.6903 -0.7250 0.6912 0.055 Uiso 1 1 calc R . .
N10 N 0.841(3) -0.664(2) 0.920(2) 0.025(10) Uani 1 1 d . . .
N11 N 0.879(3) -0.782(2) 0.986(2) 0.032(11) Uani 1 1 d . . .
H11A H 0.8764 -0.8319 1.0046 0.038 Uiso 1 1 calc R . .
N12 N 0.658(3) -0.579(3) 0.956(2) 0.032(11) Uani 1 1 d . . .
N13 N 0.534(3) -0.623(3) 1.045(2) 0.038(12) Uani 1 1 d . . .
H13A H 0.4848 -0.6511 1.0700 0.046 Uiso 1 1 calc R . .
N14 N 0.658(3) -0.702(2) 0.895(2) 0.032(11) Uani 1 1 d . . .
O1 O 0.764(3) -0.519(2) 0.3330(18) 0.035(9) Uani 1 1 d . . .
O2 O 0.613(3) -0.470(2) 0.321(2) 0.042(10) Uani 1 1 d . . .
O3 O 0.723(3) -0.151(2) 0.0709(19) 0.039(10) Uani 1 1 d . . .
O4 O 0.593(3) -0.229(3) 0.107(3) 0.075(16) Uani 1 1 d . . .
O5 O 0.856(3) 0.064(2) -0.0556(17) 0.034(9) Uani 1 1 d . . .
O6 O 0.766(3) -0.032(2) -0.0599(18) 0.040(10) Uani 1 1 d . . .
O7 O 0.690(4) 0.063(2) -0.386(2) 0.061(13) Uani 1 1 d . . .
O8 O 0.634(3) -0.021(3) -0.286(2) 0.053(12) Uani 1 1 d . . .
O9 O 0.842(3) 0.0644(19) 0.0938(17) 0.031(9) Uani 1 1 d . . .
O10 O 0.997(3) 0.069(2) 0.1157(19) 0.042(10) Uani 1 1 d . . .
O11 O 0.556(3) 0.075(2) 0.2872(18) 0.036(9) Uani 1 1 d . . .
O12 O 0.585(3) 0.101(2) 0.3856(18) 0.039(10) Uani 1 1 d . . .
O13 O 0.845(3) -0.103(2) 0.1727(17) 0.032(9) Uani 1 1 d . . .
O14 O 0.688(3) -0.063(2) 0.1794(17) 0.034(9) Uani 1 1 d . . .
O15 O 0.519(3) -0.058(2) 0.4285(18) 0.036(9) Uani 1 1 d . . .
O16 O 0.596(3) -0.115(2) 0.5211(19) 0.050(11) Uani 1 1 d . . .
O17 O 0.746(3) -0.107(2) 0.6214(19) 0.035(9) Uani 1 1 d . . .
O18 O 0.615(3) -0.178(2) 0.6756(19) 0.034(9) Uani 1 1 d . . .
O19 O 0.686(3) -0.467(2) 0.794(2) 0.040(10) Uani 1 1 d . . .
O20 O 0.829(3) -0.494(2) 0.8379(19) 0.040(10) Uani 1 1 d . . .
OW1 O 0.488(3) -0.085(3) 0.211(2) 0.077(15) Uani 1 1 d . . .
OW2 O 0.549(4) 0.103(3) -0.075(2) 0.075(15) Uani 1 1 d D . .
H2C H 0.499(12) 0.131(7) -0.062(4) 0.113 Uiso 1 1 d R . .
H2B H 0.537(5) 0.091(4) -0.115(10) 0.113 Uiso 1 1 d RD . .
OW3 O 0.533(4) 0.106(3) 0.139(3) 0.093(19) Uani 1 1 d D . .
H3A H 0.543(4) 0.096(4) 0.186(8) 0.112 Uiso 1 1 d RD . .
H3B H 0.471(10) 0.127(4) 0.136(3) 0.112 Uiso 1 1 d RD . .
OW4 O 0.644(5) -0.154(3) -0.062(3) 0.13(3) Uani 1 1 d D . .
H4C H 0.681(11) -0.114(10) -0.067(3) 0.191 Uiso 1 1 d R . .
H4B H 0.667(8) -0.173(6) -0.099(10) 0.191 Uiso 1 1 d RD . .
OW5 O 0.418(6) -0.213(3) 0.327(4) 0.14(3) Uani 1 1 d D . .
H5B H 0.396(8) -0.171(11) 0.298(8) 0.213 Uiso 1 1 d RD . .
OW6 O 0.616(5) -0.268(4) -0.122(3) 0.13(3) Uani 1 1 d . . .
OW7 O 0.887(6) -0.009(5) 0.516(6) 0.25(6) Uani 1 1 d . . .
OW8 O 0.945(3) -0.0828(19) 0.0257(18) 0.033(10) Uani 1 1 d D . .
H8C H 0.964(9) -0.071(6) -0.02(2) 0.050 Uiso 1 1 d R . .
H8D H 0.99(2) -0.081(2) 0.042(7) 0.050 Uiso 1 1 d R . .
OW9 O 0.642(3) 0.041(2) 0.0431(19) 0.047(11) Uani 1 1 d D . .
H9A H 0.609(6) 0.053(3) 0.002(7) 0.070 Uiso 1 1 d RD . .
H9B H 0.616(5) 0.059(4) 0.074(5) 0.070 Uiso 1 1 d RD . .
OW10 O 0.677(4) 0.025(3) 0.497(2) 0.072(14) Uani 1 1 d D . .
H10A H 0.654(5) 0.048(4) 0.451(7) 0.109 Uiso 1 1 d RD . .
H10B H 0.745(11) 0.021(3) 0.492(3) 0.109 Uiso 1 1 d RD . .

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
Ni1 0.031(4) 0.024(4) 0.028(4) -0.006(3) 0.000(3) -0.003(3)
Ni2 0.028(4) 0.028(4) 0.030(4) -0.007(3) -0.005(3) -0.002(3)
Y1 0.026(3) 0.026(3) 0.019(3) -0.005(2) 0.000(2) -0.003(2)
Y2 0.027(3) 0.031(3) 0.028(3) -0.010(2) -0.007(2) 0.004(2)
C1 0.03(3) 0.03(3) 0.03(3) 0.00(3) 0.00(3) 0.00(3)
C2 0.04(4) 0.05(4) 0.04(3) -0.01(3) 0.00(3) -0.01(3)
C3 0.05(5) 0.08(5) 0.04(4) -0.02(4) 0.01(3) -0.01(4)
C4 0.07(5) 0.07(5) 0.03(4) -0.02(4) 0.00(4) 0.00(4)
C5 0.06(4) 0.04(4) 0.03(3) -0.01(3) -0.01(3) 0.00(3)
C6 0.04(3) 0.03(3) 0.03(3) 0.00(2) -0.01(3) 0.00(3)
C7 0.03(3) 0.03(3) 0.03(3) 0.00(2) 0.00(3) 0.00(3)
C8 0.03(3) 0.04(3) 0.03(3) -0.01(3) 0.00(3) -0.01(3)
C9 0.03(3) 0.04(3) 0.03(3) -0.02(3) 0.00(3) 0.00(3)
C10 0.04(4) 0.05(4) 0.04(4) -0.01(3) -0.01(3) 0.00(3)
C11 0.03(4) 0.07(5) 0.05(4) -0.02(4) 0.00(3) -0.01(4)
C12 0.04(4) 0.09(6) 0.05(4) -0.02(4) -0.01(4) 0.02(4)
C13 0.05(4) 0.07(5) 0.04(4) -0.01(3) -0.01(3) 0.01(4)
C14 0.03(4) 0.05(4) 0.03(3) -0.01(3) -0.01(3) 0.01(3)
C15 0.04(3) 0.03(3) 0.02(3) -0.01(2) -0.01(3) 0.00(3)
C16 0.04(4) 0.02(3) 0.04(3) 0.00(3) 0.00(3) 0.00(3)
C17 0.03(3) 0.03(3) 0.04(3) -0.01(3) -0.01(3) 0.00(3)
C18 0.05(4) 0.05(4) 0.05(4) -0.03(3) 0.00(3) 0.00(3)
C19 0.05(4) 0.05(4) 0.07(5) -0.03(4) -0.01(4) 0.00(3)
C20 0.06(5) 0.05(4) 0.06(4) -0.03(4) -0.03(4) 0.01(4)
C21 0.05(4) 0.04(4) 0.04(3) -0.02(3) -0.02(3) 0.01(3)
C22 0.04(3) 0.03(3) 0.03(3) -0.01(3) 0.00(3) 0.01(3)
C23 0.03(3) 0.03(3) 0.03(3) -0.01(3) 0.00(3) 0.00(3)
C24 0.03(3) 0.04(3) 0.03(3) -0.01(3) 0.01(3) 0.00(3)
C25 0.03(4) 0.03(3) 0.03(3) -0.01(3) 0.00(3) -0.01(3)
C26 0.03(3) 0.02(3) 0.04(3) 0.00(2) 0.00(3) 0.00(2)
C27 0.03(3) 0.03(3) 0.04(3) -0.01(3) 0.00(3) -0.01(3)
C28 0.03(3) 0.02(3) 0.03(3) 0.00(2) 0.00(3) -0.01(3)
C29 0.04(4) 0.03(3) 0.03(3) 0.00(3) 0.01(3) -0.01(3)
C30 0.03(3) 0.04(4) 0.05(4) 0.00(3) 0.00(3) 0.00(3)
C31 0.04(4) 0.04(3) 0.04(3) 0.00(3) 0.00(3) 0.00(3)
C32 0.04(4) 0.03(3) 0.05(4) -0.01(3) -0.02(3) 0.00(3)
C33 0.03(3) 0.03(3) 0.02(3) -0.01(3) 0.00(2) 0.00(3)
C34 0.03(3) 0.03(3) 0.02(3) -0.01(2) 0.00(2) -0.01(3)
C35 0.05(4) 0.06(4) 0.03(3) 0.00(3) -0.02(3) -0.02(3)
C36 0.06(5) 0.09(6) 0.03(3) 0.01(4) -0.01(3) -0.04(4)
C37 0.06(4) 0.09(5) 0.02(3) 0.00(3) -0.01(3) -0.03(4)
C38 0.04(3) 0.04(4) 0.02(3) -0.01(3) -0.01(3) -0.01(3)
C39 0.03(3) 0.03(3) 0.03(3) -0.01(3) 0.00(3) 0.00(3)
C40 0.05(4) 0.04(4) 0.03(3) -0.02(3) -0.01(3) 0.01(3)
C41 0.03(3) 0.03(3) 0.02(3) 0.00(2) 0.00(3) 0.00(2)
C42 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(2) 0.00(3)
C43 0.03(4) 0.12(6) 0.04(4) -0.05(4) 0.01(3) -0.02(4)
C44 0.04(4) 0.20(10) 0.06(5) -0.08(6) 0.01(4) -0.05(5)
C45 0.04(4) 0.13(7) 0.05(4) -0.06(4) 0.01(3) -0.03(4)
C46 0.03(3) 0.04(3) 0.03(3) -0.02(3) 0.01(3) -0.01(3)
C47 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(2) 0.00(3)
C48 0.04(3) 0.02(3) 0.03(3) -0.01(2) 0.00(3) 0.00(3)
C49 0.03(3) 0.03(3) 0.02(3) -0.01(2) 0.00(3) 0.00(3)
C50 0.03(3) 0.03(3) 0.02(3) -0.01(2) 0.00(2) 0.01(3)
C51 0.03(3) 0.03(3) 0.02(3) -0.01(2) 0.00(2) 0.00(2)
C52 0.03(3) 0.04(3) 0.02(3) 0.00(2) 0.00(2) 0.00(3)
C53 0.05(4) 0.08(5) 0.02(3) -0.01(3) 0.00(3) 0.03(4)
C54 0.06(5) 0.08(5) 0.03(3) 0.00(3) 0.00(3) 0.04(4)
C55 0.04(4) 0.07(4) 0.03(3) -0.01(3) 0.01(3) 0.02(3)
C56 0.03(3) 0.04(3) 0.02(3) -0.01(3) 0.00(3) 0.00(3)
C57 0.03(3) 0.03(3) 0.03(3) -0.01(3) 0.00(3) 0.00(3)
C58 0.03(3) 0.03(3) 0.03(3) -0.01(2) -0.01(2) 0.00(3)
C59 0.05(4) 0.03(3) 0.05(4) 0.00(3) -0.02(3) -0.01(3)
C60 0.05(4) 0.04(4) 0.08(5) 0.00(3) -0.03(4) -0.01(3)
C61 0.05(4) 0.03(3) 0.05(4) 0.00(3) -0.02(3) 0.00(3)
C62 0.02(3) 0.03(3) 0.03(3) -0.01(2) 0.00(3) 0.00(2)
C63 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(2) 0.00(2)
C64 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(3) 0.00(3)
C65 0.04(3) 0.04(3) 0.03(3) -0.01(3) 0.00(3) 0.01(3)
C66 0.03(4) 0.05(4) 0.04(4) -0.01(3) 0.00(3) 0.00(3)
C67 0.04(4) 0.08(5) 0.05(4) 0.00(4) 0.01(4) 0.00(4)
C68 0.07(6) 0.08(6) 0.04(4) -0.01(4) 0.01(4) 0.01(5)
C69 0.09(6) 0.07(5) 0.04(4) -0.02(4) 0.00(4) 0.00(5)
C70 0.05(4) 0.04(4) 0.04(3) -0.01(3) -0.01(3) 0.00(3)
C71 0.05(4) 0.03(3) 0.03(3) -0.01(3) -0.01(3) 0.00(3)
C72 0.04(4) 0.05(4) 0.04(3) -0.02(3) -0.01(3) -0.01(3)
C73 0.02(3) 0.02(3) 0.03(3) -0.01(2) 0.00(2) 0.00(2)
C74 0.03(3) 0.03(3) 0.05(4) -0.01(3) -0.01(3) -0.01(3)
C75 0.04(4) 0.04(4) 0.07(4) -0.01(3) -0.02(4) -0.01(3)
C76 0.04(4) 0.06(4) 0.05(4) -0.02(3) -0.02(3) 0.00(3)
C77 0.04(4) 0.04(4) 0.04(3) -0.01(3) -0.01(3) 0.00(3)
C78 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(3) 0.00(3)
C79 0.03(3) 0.02(3) 0.03(3) -0.01(2) 0.00(2) 0.00(2)
C80 0.05(4) 0.02(3) 0.04(3) -0.01(3) -0.01(3) -0.01(3)
C81 0.02(3) 0.03(3) 0.04(3) -0.02(3) -0.01(3) 0.01(3)
C82 0.03(3) 0.04(3) 0.05(4) -0.02(3) -0.01(3) 0.00(3)
C83 0.04(4) 0.05(4) 0.08(5) -0.04(4) -0.01(4) 0.00(3)
C84 0.05(4) 0.07(5) 0.06(5) -0.04(4) -0.01(4) 0.01(4)
C85 0.04(4) 0.06(4) 0.05(4) -0.02(3) 0.00(3) 0.00(3)
C86 0.03(3) 0.04(4) 0.04(3) -0.01(3) -0.01(3) 0.00(3)
C87 0.02(3) 0.04(3) 0.04(3) -0.01(3) -0.01(3) 0.00(3)
C88 0.04(4) 0.04(4) 0.04(3) -0.01(3) 0.00(3) -0.01(3)
N1 0.03(3) 0.03(3) 0.03(2) -0.01(2) 0.00(2) -0.01(2)
N2 0.04(3) 0.03(3) 0.03(3) -0.01(2) -0.01(2) -0.01(2)
N3 0.03(3) 0.03(3) 0.03(2) -0.01(2) 0.00(2) 0.00(2)
N4 0.05(3) 0.03(3) 0.03(3) -0.01(2) -0.01(2) 0.00(2)
N5 0.04(3) 0.03(3) 0.04(3) -0.01(2) 0.00(2) 0.00(2)
N6 0.04(3) 0.04(3) 0.03(2) -0.01(2) 0.00(2) 0.00(2)
N7 0.03(3) 0.03(3) 0.03(2) -0.01(2) 0.00(2) 0.00(2)
N8 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(2) 0.00(2)
N9 0.06(4) 0.04(3) 0.04(3) -0.01(2) -0.01(3) -0.01(3)
N10 0.03(3) 0.02(2) 0.03(2) -0.007(19) -0.01(2) 0.00(2)
N11 0.04(3) 0.02(2) 0.03(3) 0.00(2) -0.01(2) 0.00(2)
N12 0.03(3) 0.03(3) 0.03(3) -0.01(2) 0.00(2) 0.00(2)
N13 0.03(3) 0.05(3) 0.04(3) -0.01(2) 0.00(2) -0.01(2)
N14 0.03(3) 0.04(3) 0.04(3) -0.01(2) -0.01(2) 0.00(2)
O1 0.04(2) 0.02(2) 0.04(2) 0.001(17) -0.005(19) -0.004(18)
O2 0.04(3) 0.04(2) 0.04(2) -0.010(19) 0.01(2) -0.01(2)
O3 0.05(3) 0.03(2) 0.03(2) 0.001(18) -0.01(2) -0.013(19)
O4 0.05(3) 0.05(3) 0.11(4) 0.02(3) -0.04(3) -0.02(2)
O5 0.04(2) 0.04(2) 0.025(19) -0.013(17) -0.008(18) -0.004(19)
O6 0.05(3) 0.05(2) 0.02(2) -0.008(18) -0.001(19) -0.02(2)
O7 0.09(4) 0.05(3) 0.04(3) 0.00(2) -0.04(3) -0.01(3)
O8 0.05(3) 0.08(3) 0.04(2) -0.03(2) 0.00(2) -0.02(3)
O9 0.04(2) 0.03(2) 0.024(19) -0.009(16) -0.005(18) -0.004(18)
O10 0.03(2) 0.06(3) 0.03(2) -0.02(2) 0.006(19) 0.00(2)
O11 0.03(2) 0.05(2) 0.03(2) -0.017(19) -0.001(18) -0.001(19)
O12 0.03(2) 0.05(3) 0.03(2) -0.020(19) 0.005(18) 0.00(2)
O13 0.03(2) 0.04(2) 0.022(19) -0.005(17) 0.002(17) 0.003(18)
O14 0.03(2) 0.04(2) 0.020(18) -0.002(17) -0.001(17) 0.001(19)
O15 0.03(2) 0.04(2) 0.03(2) -0.004(18) -0.001(18) 0.012(19)
O16 0.05(3) 0.08(3) 0.03(2) -0.02(2) -0.01(2) 0.02(2)
O17 0.03(2) 0.03(2) 0.04(2) 0.002(18) 0.000(18) -0.001(18)
O18 0.02(2) 0.03(2) 0.04(2) -0.003(18) -0.004(18) -0.005(18)
O19 0.04(2) 0.04(2) 0.04(2) -0.008(19) 0.00(2) -0.006(19)
O20 0.04(2) 0.03(2) 0.04(2) 0.000(18) -0.01(2) -0.002(19)
OW1 0.05(3) 0.13(4) 0.07(3) -0.04(3) -0.01(3) -0.01(3)
OW2 0.08(4) 0.08(4) 0.08(3) -0.02(3) -0.05(3) 0.02(3)
OW3 0.08(4) 0.14(5) 0.07(3) -0.05(3) -0.02(3) 0.04(4)
OW4 0.19(7) 0.12(5) 0.09(4) -0.03(4) -0.05(5) -0.07(5)
OW5 0.20(7) 0.08(4) 0.16(6) 0.02(4) -0.12(6) -0.05(5)
OW6 0.13(6) 0.14(6) 0.12(5) -0.07(4) 0.07(4) -0.08(5)
OW7 0.14(7) 0.13(7) 0.36(14) 0.03(8) 0.13(8) 0.00(6)
OW8 0.03(2) 0.04(2) 0.025(19) -0.009(17) -0.001(17) 0.001(18)
OW9 0.05(3) 0.06(3) 0.03(2) -0.01(2) -0.01(2) 0.02(2)
OW10 0.07(3) 0.09(4) 0.06(3) -0.02(3) -0.01(3) -0.01(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
Ni1 O1 2.00(4) . ?
Ni1 N1 2.01(4) . ?
Ni1 N3 2.02(4) . ?
Ni1 N5 2.02(4) . ?
Ni1 N7 2.27(4) . ?
Ni2 N10 2.00(4) . ?
Ni2 O20 2.01(4) . ?
Ni2 N12 2.03(4) . ?
Ni2 N8 2.05(4) . ?
Ni2 N14 2.25(4) . ?
Y1 O3 2.23(4) . ?
Y1 O9 2.26(3) . ?
Y1 OW9 2.32(4) . ?
Y1 OW8 2.34(3) . ?
Y1 O6 2.38(3) . ?
Y1 O14 2.43(3) . ?
Y1 O13 2.43(3) . ?
Y1 O5 2.54(3) . ?
Y2 O15 2.25(3) 2_656 ?
Y2 O16 2.35(4) . ?
Y2 O18 2.39(3) . ?
Y2 O8 2.42(4) 1_556 ?
Y2 OW10 2.44(5) . ?
Y2 O17 2.45(3) . ?
Y2 O11 2.47(3) 2_656 ?
Y2 O12 2.47(4) 2_656 ?
Y2 O7 2.56(4) 1_556 ?
C1 C6 1.39(7) . ?
C1 C2 1.39(7) . ?
C1 N1 1.39(6) . ?
C2 C3 1.38(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.38(6) . ?
C7 N1 1.31(6) . ?
C7 N2 1.33(6) . ?
C7 C8 1.48(7) . ?
C8 N7 1.48(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.37(7) . ?
C9 N3 1.39(6) . ?
C9 C14 1.40(7) . ?
C10 C11 1.39(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.38(8) . ?
C13 H13 0.9300 . ?
C14 N4 1.38(7) . ?
C15 N3 1.31(6) . ?
C15 N4 1.34(6) . ?
C15 C16 1.48(7) . ?
C16 N7 1.50(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.39(7) . ?
C17 C18 1.40(8) . ?
C17 N5 1.40(7) . ?
C18 C19 1.39(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(7) . ?
C21 H21 0.9300 . ?
C22 N6 1.38(7) . ?
C23 N5 1.32(6) . ?
C23 N6 1.35(6) . ?
C23 C24 1.48(7) . ?
C24 N7 1.49(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O2 1.26(6) . ?
C25 O1 1.26(6) . ?
C25 C26 1.50(7) . ?
C26 C27 1.38(7) . ?
C26 C31 1.39(7) . ?
C27 C28 1.39(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(7) . ?
C28 C32 1.50(7) . ?
C29 C30 1.36(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O4 1.24(7) . ?
C32 O3 1.27(6) . ?
C33 O5 1.25(6) . ?
C33 O6 1.27(6) . ?
C33 C34 1.50(7) . ?
C34 C39 1.38(7) . ?
C34 C35 1.39(7) . ?
C35 C36 1.39(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.37(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.39(7) . ?
C38 C40 1.50(8) . ?
C39 H39 0.9300 . ?
C40 O8 1.25(7) . ?
C40 O7 1.26(6) . ?
C40 Y2 2.86(6) 1_554 ?
C41 O10 1.24(6) . ?
C41 O9 1.29(6) . ?
C41 C42 1.50(7) . ?
C42 C43 1.37(8) . ?
C42 C47 1.38(7) . ?
C43 C44 1.39(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.38(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.39(7) . ?
C46 C48 1.50(7) . ?
C47 H47 0.9300 . ?
C48 O11 1.26(6) . ?
C48 O12 1.27(6) . ?
C48 Y2 2.84(5) 2_656 ?
C49 O13 1.26(6) . ?
C49 O14 1.27(6) . ?
C49 C50 1.50(7) . ?
C50 C51 1.38(6) . ?
C50 C55 1.38(7) . ?
C51 C52 1.38(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.38(7) . ?
C52 C56 1.50(7) . ?
C53 C54 1.38(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.39(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O15 1.24(6) . ?
C56 O16 1.25(6) . ?
C57 O17 1.26(6) . ?
C57 O18 1.27(6) . ?
C57 C58 1.50(7) . ?
C58 C59 1.38(8) . ?
C58 C63 1.38(7) . ?
C59 C60 1.38(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.38(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.39(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.39(7) . ?
C62 C64 1.50(7) . ?
C63 H63 0.9300 . ?
C64 O19 1.25(6) . ?
C64 O20 1.28(6) . ?
C65 C70 1.39(8) . ?
C65 N8 1.40(6) . ?
C65 C66 1.39(8) . ?
C66 C67 1.39(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.39(10) . ?
C67 H67 0.9300 . ?
C68 C69 1.37(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.39(8) . ?
C69 H69 0.9300 . ?
C70 N9 1.39(7) . ?
C71 N8 1.32(7) . ?
C71 N9 1.34(7) . ?
C71 C72 1.49(7) . ?
C72 N14 1.49(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.38(7) . ?
C73 N10 1.39(6) . ?
C73 C78 1.40(7) . ?
C74 C75 1.37(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.41(8) . ?
C75 H75 0.9300 . ?
C76 C77 1.39(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.39(7) . ?
C77 H77 0.9300 . ?
C78 N11 1.39(7) . ?
C79 N10 1.31(6) . ?
C79 N11 1.35(6) . ?
C79 C80 1.50(7) . ?
C80 N14 1.49(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.38(7) . ?
C81 N12 1.40(6) . ?
C81 C86 1.40(7) . ?
C82 C83 1.39(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.41(9) . ?
C83 H83 0.9300 . ?
C84 C85 1.36(9) . ?
C84 H84 0.9300 . ?
C85 C86 1.39(8) . ?
C85 H85 0.9300 . ?
C86 N13 1.38(7) . ?
C87 N12 1.30(6) . ?
C87 N13 1.35(6) . ?
C87 C88 1.50(7) . ?
C88 N14 1.48(6) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
N6 H6 0.8600 . ?
N9 H9 0.8600 . ?
N11 H11A 0.8600 . ?
N13 H13A 0.8600 . ?
O7 Y2 2.56(4) 1_554 ?
O8 Y2 2.42(4) 1_554 ?
O11 Y2 2.47(3) 2_656 ?
O12 Y2 2.47(4) 2_656 ?
O15 Y2 2.25(3) 2_656 ?
OW2 H2C 0.8676 . ?
OW2 H2B 0.9026 . ?
OW3 H3A 0.9063 . ?
OW3 H3B 0.8975 . ?
OW4 H4C 0.8612 . ?
OW4 H4B 0.8820 . ?
OW5 H5B 0.8670 . ?
OW8 H8C 0.8597 . ?
OW8 H8D 0.7310 . ?
OW9 H9A 0.9494 . ?
OW9 H9B 0.7899 . ?
OW10 H10A 0.9610 . ?
OW10 H10B 0.9066 . ?

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
O1 Ni1 N1 100.0(16) . . ?
O1 Ni1 N3 100.5(16) . . ?
N1 Ni1 N3 93.4(17) . . ?
O1 Ni1 N5 101.9(17) . . ?
N1 Ni1 N5 154.9(18) . . ?
N3 Ni1 N5 94.7(17) . . ?
O1 Ni1 N7 178.4(15) . . ?
N1 Ni1 N7 79.1(16) . . ?
N3 Ni1 N7 80.9(16) . . ?
N5 Ni1 N7 78.7(16) . . ?
N10 Ni2 O20 97.6(16) . . ?
N10 Ni2 N12 93.2(17) . . ?
O20 Ni2 N12 101.7(17) . . ?
N10 Ni2 N8 98.3(17) . . ?
O20 Ni2 N8 101.0(17) . . ?
N12 Ni2 N8 152.8(18) . . ?
N10 Ni2 N14 80.8(16) . . ?
O20 Ni2 N14 177.6(16) . . ?
N12 Ni2 N14 80.2(17) . . ?
N8 Ni2 N14 77.5(17) . . ?
O3 Y1 O9 158.8(12) . . ?
O3 Y1 OW9 98.6(14) . . ?
O9 Y1 OW9 85.8(14) . . ?
O3 Y1 OW8 89.5(13) . . ?
O9 Y1 OW8 95.0(12) . . ?
OW9 Y1 OW8 155.5(12) . . ?
O3 Y1 O6 75.8(13) . . ?
O9 Y1 O6 125.3(12) . . ?
OW9 Y1 O6 77.6(13) . . ?
OW8 Y1 O6 82.1(13) . . ?
O3 Y1 O14 78.1(13) . . ?
O9 Y1 O14 83.0(12) . . ?
OW9 Y1 O14 76.1(12) . . ?
OW8 Y1 O14 128.3(12) . . ?
O6 Y1 O14 139.3(13) . . ?
O3 Y1 O13 83.2(13) . . ?
O9 Y1 O13 78.0(12) . . ?
OW9 Y1 O13 128.5(12) . . ?
OW8 Y1 O13 75.2(11) . . ?
O6 Y1 O13 149.1(12) . . ?
O14 Y1 O13 53.7(11) . . ?
O3 Y1 O5 127.3(12) . . ?
O9 Y1 O5 73.7(11) . . ?
OW9 Y1 O5 82.3(12) . . ?
OW8 Y1 O5 74.5(11) . . ?
O6 Y1 O5 52.7(12) . . ?
O14 Y1 O5 149.3(12) . . ?
O13 Y1 O5 136.1(12) . . ?
O15 Y2 O16 105.7(13) 2_656 . ?
O15 Y2 O18 154.7(13) 2_656 . ?
O16 Y2 O18 77.2(13) . . ?
O15 Y2 O8 102.3(14) 2_656 1_556 ?
O16 Y2 O8 151.1(14) . 1_556 ?
O18 Y2 O8 80.6(14) . 1_556 ?
O15 Y2 OW10 77.2(14) 2_656 . ?
O16 Y2 OW10 68.0(15) . . ?
O18 Y2 OW10 125.5(14) . . ?
O8 Y2 OW10 112.4(15) 1_556 . ?
O15 Y2 O17 151.0(13) 2_656 . ?
O16 Y2 O17 79.6(13) . . ?
O18 Y2 O17 54.1(12) . . ?
O8 Y2 O17 72.5(14) 1_556 . ?
OW10 Y2 O17 78.7(14) . . ?
O15 Y2 O11 81.6(12) 2_656 2_656 ?
O16 Y2 O11 121.0(14) . 2_656 ?
O18 Y2 O11 75.8(12) . 2_656 ?
O8 Y2 O11 69.9(13) 1_556 2_656 ?
OW10 Y2 O11 158.6(14) . 2_656 ?
O17 Y2 O11 120.8(12) . 2_656 ?
O15 Y2 O12 74.9(13) 2_656 2_656 ?
O16 Y2 O12 72.6(13) . 2_656 ?
O18 Y2 O12 82.4(12) . 2_656 ?
O8 Y2 O12 122.4(13) 1_556 2_656 ?
OW10 Y2 O12 122.2(14) . 2_656 ?
O17 Y2 O12 132.6(12) . 2_656 ?
O11 Y2 O12 52.6(12) 2_656 2_656 ?
O15 Y2 O7 79.7(14) 2_656 1_556 ?
O16 Y2 O7 127.6(15) . 1_556 ?
O18 Y2 O7 119.1(13) . 1_556 ?
O8 Y2 O7 51.4(14) 1_556 1_556 ?
OW10 Y2 O7 62.6(15) . 1_556 ?
O17 Y2 O7 75.0(14) . 1_556 ?
O11 Y2 O7 111.4(14) 2_656 1_556 ?
O12 Y2 O7 151.6(14) 2_656 1_556 ?
C6 C1 C2 121(5) . . ?
C6 C1 N1 109(5) . . ?
C2 C1 N1 130(5) . . ?
C3 C2 C1 117(6) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 123(6) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 116(6) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
N2 C6 C1 105(4) . . ?
N2 C6 C5 132(5) . . ?
C1 C6 C5 123(5) . . ?
N1 C7 N2 113(5) . . ?
N1 C7 C8 121(5) . . ?
N2 C7 C8 126(5) . . ?
N7 C8 C7 109(4) . . ?
N7 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N7 C8 H8B 111.0 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 N3 131(5) . . ?
C10 C9 C14 121(5) . . ?
N3 C9 C14 108(5) . . ?
C9 C10 C11 117(6) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C10 C11 C12 121(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 123(6) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 116(6) . . ?
C12 C13 H13 122.1 . . ?
C14 C13 H13 122.1 . . ?
N4 C14 C13 133(6) . . ?
N4 C14 C9 105(5) . . ?
C13 C14 C9 123(6) . . ?
N3 C15 N4 111(5) . . ?
N3 C15 C16 124(5) . . ?
N4 C15 C16 124(5) . . ?
C15 C16 N7 112(4) . . ?
C15 C16 H16A 109.3 . . ?
N7 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N7 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 121(5) . . ?
C22 C17 N5 109(5) . . ?
C18 C17 N5 130(5) . . ?
C19 C18 C17 116(6) . . ?
C19 C18 H18 121.8 . . ?
C17 C18 H18 121.8 . . ?
C18 C19 C20 122(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 122(6) . . ?
C21 C20 H20 118.0 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 116(6) . . ?
C20 C21 H21 123.0 . . ?
C22 C21 H21 121.9 . . ?
N6 C22 C21 132(5) . . ?
N6 C22 C17 105(5) . . ?
C21 C22 C17 123(6) . . ?
N5 C23 N6 112(5) . . ?
N5 C23 C24 121(5) . . ?
N6 C23 C24 127(5) . . ?
C23 C24 N7 109(4) . . ?
C23 C24 H24A 109.8 . . ?
N7 C24 H24A 109.8 . . ?
C23 C24 H24B 111.0 . . ?
N7 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O2 C25 O1 121(5) . . ?
O2 C25 C26 120(5) . . ?
O1 C25 C26 118(5) . . ?
C27 C26 C31 119(5) . . ?
C27 C26 C25 122(5) . . ?
C31 C26 C25 118(5) . . ?
C26 C27 C28 121(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119(5) . . ?
C29 C28 C32 121(5) . . ?
C27 C28 C32 121(5) . . ?
C30 C29 C28 121(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120(6) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120(5) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O4 C32 O3 123(5) . . ?
O4 C32 C28 119(5) . . ?
O3 C32 C28 118(5) . . ?
O5 C33 O6 121(5) . . ?
O5 C33 C34 121(5) . . ?
O6 C33 C34 119(5) . . ?
C39 C34 C35 120(5) . . ?
C39 C34 C33 120(5) . . ?
C35 C34 C33 120(5) . . ?
C34 C35 C36 119(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 120(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 121(5) . . ?
C38 C37 H37 118.0 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 118(5) . . ?
C37 C38 C40 122(5) . . ?
C39 C38 C40 119(5) . . ?
C34 C39 C38 121(5) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 118.0 . . ?
O8 C40 O7 119(6) . . ?
O8 C40 C38 121(5) . . ?
O7 C40 C38 120(6) . . ?
O8 C40 Y2 57(3) . 1_554 ?
O7 C40 Y2 63(3) . 1_554 ?
C38 C40 Y2 169(4) . 1_554 ?
O10 C41 O9 123(5) . . ?
O10 C41 C42 120(5) . . ?
O9 C41 C42 117(5) . . ?
C43 C42 C47 120(5) . . ?
C43 C42 C41 119(5) . . ?
C47 C42 C41 121(5) . . ?
C42 C43 C44 120(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120(5) . . ?
C45 C46 C48 120(5) . . ?
C47 C46 C48 120(5) . . ?
C42 C47 C46 120(5) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
O11 C48 O12 120(5) . . ?
O11 C48 C46 121(5) . . ?
O12 C48 C46 119(5) . . ?
O11 C48 Y2 60(3) . 2_656 ?
O12 C48 Y2 60(3) . 2_656 ?
C46 C48 Y2 167(4) . 2_656 ?
O13 C49 O14 120(4) . . ?
O13 C49 C50 120(5) . . ?
O14 C49 C50 120(4) . . ?
C51 C50 C55 120(5) . . ?
C51 C50 C49 120(5) . . ?
C55 C50 C49 120(4) . . ?
C52 C51 C50 121(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 118.0 . . ?
C53 C52 C51 119(5) . . ?
C53 C52 C56 120(5) . . ?
C51 C52 C56 121(5) . . ?
C54 C53 C52 121(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 119(5) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
O15 C56 O16 124(5) . . ?
O15 C56 C52 119(5) . . ?
O16 C56 C52 118(5) . . ?
O17 C57 O18 121(5) . . ?
O17 C57 C58 121(5) . . ?
O18 C57 C58 118(5) . . ?
C59 C58 C63 120(5) . . ?
C59 C58 C57 119(5) . . ?
C63 C58 C57 121(5) . . ?
C60 C59 C58 120(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120(6) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 121(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C63 119(5) . . ?
C61 C62 C64 120(5) . . ?
C63 C62 C64 121(5) . . ?
C58 C63 C62 121(5) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O19 C64 O20 122(5) . . ?
O19 C64 C62 121(5) . . ?
O20 C64 C62 116(5) . . ?
C70 C65 N8 110(5) . . ?
C70 C65 C66 121(5) . . ?
N8 C65 C66 130(5) . . ?
C67 C66 C65 117(6) . . ?
C67 C66 H66 121.5 . . ?
C65 C66 H66 121.5 . . ?
C68 C67 C66 121(7) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C69 C68 C67 122(6) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 116(7) . . ?
C68 C69 H69 121.8 . . ?
C70 C69 H69 121.8 . . ?
C69 C70 C65 122(6) . . ?
C69 C70 N9 133(6) . . ?
C65 C70 N9 105(5) . . ?
N8 C71 N9 113(5) . . ?
N8 C71 C72 122(5) . . ?
N9 C71 C72 125(5) . . ?
C71 C72 N14 107(4) . . ?
C71 C72 H72A 110.3 . . ?
N14 C72 H72A 109.0 . . ?
C71 C72 H72B 110.3 . . ?
N14 C72 H72B 110.3 . . ?
H72A C72 H72B 108.6 . . ?
C74 C73 N10 130(5) . . ?
C74 C73 C78 122(5) . . ?
N10 C73 C78 108(4) . . ?
C75 C74 C73 118(5) . . ?
C75 C74 H74 121.1 . . ?
C73 C74 H74 121.1 . . ?
C74 C75 C76 121(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 118.0 . . ?
C77 C76 C75 121(6) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 117(5) . . ?
C76 C77 H77 121.5 . . ?
C78 C77 H77 121.5 . . ?
N11 C78 C77 133(5) . . ?
N11 C78 C73 106(5) . . ?
C77 C78 C73 121(5) . . ?
N10 C79 N11 113(5) . . ?
N10 C79 C80 121(5) . . ?
N11 C79 C80 126(5) . . ?
N14 C80 C79 111(4) . . ?
N14 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
N14 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C82 C81 N12 131(5) . . ?
C82 C81 C86 121(5) . . ?
N12 C81 C86 108(5) . . ?
C81 C82 C83 117(6) . . ?
C81 C82 H82 121.4 . . ?
C83 C82 H82 121.4 . . ?
C82 C83 C84 121(6) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C85 C84 C83 123(6) . . ?
C85 C84 H84 118.7 . . ?
C83 C84 H84 118.7 . . ?
C84 C85 C86 116(6) . . ?
C84 C85 H85 121.9 . . ?
C86 C85 H85 121.9 . . ?
N13 C86 C85 131(6) . . ?
N13 C86 C81 106(5) . . ?
C85 C86 C81 123(6) . . ?
N12 C87 N13 113(5) . . ?
N12 C87 C88 124(5) . . ?
N13 C87 C88 123(5) . . ?
N14 C88 C87 110(4) . . ?
N14 C88 H88A 109.7 . . ?
C87 C88 H88A 109.7 . . ?
N14 C88 H88B 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C7 N1 C1 105(5) . . ?
C7 N1 Ni1 116(4) . . ?
C1 N1 Ni1 138(4) . . ?
C7 N2 C6 107(4) . . ?
C7 N2 H2A 126.3 . . ?
C6 N2 H2A 126.3 . . ?
C15 N3 C9 107(4) . . ?
C15 N3 Ni1 116(3) . . ?
C9 N3 Ni1 138(4) . . ?
C15 N4 C14 109(5) . . ?
C15 N4 H4A 125.6 . . ?
C14 N4 H4A 125.6 . . ?
C23 N5 C17 106(4) . . ?
C23 N5 Ni1 117(4) . . ?
C17 N5 Ni1 137(4) . . ?
C23 N6 C22 108(4) . . ?
C23 N6 H6 126.0 . . ?
C22 N6 H6 126.0 . . ?
C8 N7 C24 115(4) . . ?
C8 N7 C16 111(4) . . ?
C24 N7 C16 112(4) . . ?
C8 N7 Ni1 104(3) . . ?
C24 N7 Ni1 107(3) . . ?
C16 N7 Ni1 107(3) . . ?
C71 N8 C65 105(5) . . ?
C71 N8 Ni2 114(4) . . ?
C65 N8 Ni2 141(4) . . ?
C71 N9 C70 107(5) . . ?
C71 N9 H9 126.3 . . ?
C70 N9 H9 126.3 . . ?
C79 N10 C73 106(4) . . ?
C79 N10 Ni2 116(3) . . ?
C73 N10 Ni2 137(3) . . ?
C79 N11 C78 107(4) . . ?
C79 N11 H11A 126.5 . . ?
C78 N11 H11A 126.5 . . ?
C87 N12 C81 106(4) . . ?
C87 N12 Ni2 116(4) . . ?
C81 N12 Ni2 139(4) . . ?
C87 N13 C86 107(5) . . ?
C87 N13 H13A 126.5 . . ?
C86 N13 H13A 126.5 . . ?
C88 N14 C72 113(4) . . ?
C88 N14 C80 113(4) . . ?
C72 N14 C80 110(4) . . ?
C88 N14 Ni2 109(3) . . ?
C72 N14 Ni2 105(3) . . ?
C80 N14 Ni2 106(3) . . ?
C25 O1 Ni1 100(3) . . ?
C32 O3 Y1 152(4) . . ?
C33 O5 Y1 90(3) . . ?
C33 O6 Y1 97(3) . . ?
C40 O7 Y2 91(4) . 1_554 ?
C40 O8 Y2 97(3) . 1_554 ?
C41 O9 Y1 135(3) . . ?
C48 O11 Y2 94(3) . 2_656 ?
C48 O12 Y2 93(3) . 2_656 ?
C49 O13 Y1 93(3) . . ?
C49 O14 Y1 93(3) . . ?
C56 O15 Y2 162(4) . 2_656 ?
C56 O16 Y2 137(4) . . ?
C57 O17 Y2 91(3) . . ?
C57 O18 Y2 93(3) . . ?
C64 O20 Ni2 99(3) . . ?
H2C OW2 H2B 108.0 . . ?
H3A OW3 H3B 107.9 . . ?
H4C OW4 H4B 105.3 . . ?
Y1 OW8 H8C 114.7 . . ?
Y1 OW8 H8D 125.3 . . ?
H8C OW8 H8D 106.6 . . ?
Y1 OW9 H9A 127.2 . . ?
Y1 OW9 H9B 119.5 . . ?
H9A OW9 H9B 113.3 . . ?
Y2 OW10 H10A 127.9 . . ?
Y2 OW10 H10B 118.3 . . ?
H10A OW10 H10B 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0(9) . . . . ?
N1 C1 C2 C3 178(6) . . . . ?
C1 C2 C3 C4 -1(10) . . . . ?
C2 C3 C4 C5 1(11) . . . . ?
C3 C4 C5 C6 0(9) . . . . ?
C2 C1 C6 N2 179(5) . . . . ?
N1 C1 C6 N2 1(6) . . . . ?
C2 C1 C6 C5 2(8) . . . . ?
N1 C1 C6 C5 -177(5) . . . . ?
C4 C5 C6 N2 -179(6) . . . . ?
C4 C5 C6 C1 -2(8) . . . . ?
N1 C7 C8 N7 -32(7) . . . . ?
N2 C7 C8 N7 148(5) . . . . ?
N3 C9 C10 C11 179(5) . . . . ?
C14 C9 C10 C11 0(8) . . . . ?
C9 C10 C11 C12 0(9) . . . . ?
C10 C11 C12 C13 -1(10) . . . . ?
C11 C12 C13 C14 1(10) . . . . ?
C12 C13 C14 N4 180(6) . . . . ?
C12 C13 C14 C9 -1(9) . . . . ?
C10 C9 C14 N4 180(5) . . . . ?
N3 C9 C14 N4 1(6) . . . . ?
C10 C9 C14 C13 0(8) . . . . ?
N3 C9 C14 C13 -179(5) . . . . ?
N3 C15 C16 N7 -9(7) . . . . ?
N4 C15 C16 N7 176(4) . . . . ?
C22 C17 C18 C19 2(8) . . . . ?
N5 C17 C18 C19 -178(5) . . . . ?
C17 C18 C19 C20 0(9) . . . . ?
C18 C19 C20 C21 -2(9) . . . . ?
C19 C20 C21 C22 1(9) . . . . ?
C20 C21 C22 N6 178(5) . . . . ?
C20 C21 C22 C17 1(8) . . . . ?
C18 C17 C22 N6 180(5) . . . . ?
N5 C17 C22 N6 0(6) . . . . ?
C18 C17 C22 C21 -2(8) . . . . ?
N5 C17 C22 C21 178(5) . . . . ?
N5 C23 C24 N7 25(7) . . . . ?
N6 C23 C24 N7 -156(5) . . . . ?
O2 C25 C26 C27 -10(8) . . . . ?
O1 C25 C26 C27 169(5) . . . . ?
O2 C25 C26 C31 174(5) . . . . ?
O1 C25 C26 C31 -8(8) . . . . ?
C31 C26 C27 C28 0(8) . . . . ?
C25 C26 C27 C28 -177(5) . . . . ?
C26 C27 C28 C29 -1(8) . . . . ?
C26 C27 C28 C32 177(5) . . . . ?
C27 C28 C29 C30 0(8) . . . . ?
C32 C28 C29 C30 -178(5) . . . . ?
C28 C29 C30 C31 2(9) . . . . ?
C27 C26 C31 C30 2(9) . . . . ?
C25 C26 C31 C30 179(5) . . . . ?
C29 C30 C31 C26 -3(9) . . . . ?
C29 C28 C32 O4 166(6) . . . . ?
C27 C28 C32 O4 -12(8) . . . . ?
C29 C28 C32 O3 -14(8) . . . . ?
C27 C28 C32 O3 168(5) . . . . ?
O5 C33 C34 C39 -162(5) . . . . ?
O6 C33 C34 C39 16(7) . . . . ?
O5 C33 C34 C35 17(8) . . . . ?
O6 C33 C34 C35 -165(5) . . . . ?
C39 C34 C35 C36 0(9) . . . . ?
C33 C34 C35 C36 -179(6) . . . . ?
C34 C35 C36 C37 1(11) . . . . ?
C35 C36 C37 C38 -2(12) . . . . ?
C36 C37 C38 C39 0(10) . . . . ?
C36 C37 C38 C40 -180(6) . . . . ?
C35 C34 C39 C38 -2(8) . . . . ?
C33 C34 C39 C38 178(5) . . . . ?
C37 C38 C39 C34 1(8) . . . . ?
C40 C38 C39 C34 -179(5) . . . . ?
C37 C38 C40 O8 174(6) . . . . ?
C39 C38 C40 O8 -6(8) . . . . ?
C37 C38 C40 O7 -7(9) . . . . ?
C39 C38 C40 O7 173(5) . . . . ?
C37 C38 C40 Y2 96.00 . . . 1_554 ?
C39 C38 C40 Y2 -85.0 . . . 1_554 ?
O10 C41 C42 C43 2(8) . . . . ?
O9 C41 C42 C43 -174(5) . . . . ?
O10 C41 C42 C47 -179(5) . . . . ?
O9 C41 C42 C47 5(7) . . . . ?
C47 C42 C43 C44 -2(11) . . . . ?
C41 C42 C43 C44 177(7) . . . . ?
C42 C43 C44 C45 1(13) . . . . ?
C43 C44 C45 C46 3(13) . . . . ?
C44 C45 C46 C47 -5(11) . . . . ?
C44 C45 C46 C48 174(7) . . . . ?
C43 C42 C47 C46 -1(8) . . . . ?
C41 C42 C47 C46 -179(5) . . . . ?
C45 C46 C47 C42 4(8) . . . . ?
C48 C46 C47 C42 -175(5) . . . . ?
C45 C46 C48 O11 -179(6) . . . . ?
C47 C46 C48 O11 0(8) . . . . ?
C45 C46 C48 O12 -3(8) . . . . ?
C47 C46 C48 O12 176(5) . . . . ?
C45 C46 C48 Y2 -89(17) . . . 2_656 ?
C47 C46 C48 Y2 90(17) . . . 2_656 ?
O13 C49 C50 C51 157(5) . . . . ?
O14 C49 C50 C51 -22(8) . . . . ?
O13 C49 C50 C55 -21(8) . . . . ?
O14 C49 C50 C55 160(5) . . . . ?
C55 C50 C51 C52 4(9) . . . . ?
C49 C50 C51 C52 -175(5) . . . . ?
C50 C51 C52 C53 -3(9) . . . . ?
C50 C51 C52 C56 173(5) . . . . ?
C51 C52 C53 C54 1(10) . . . . ?
C56 C52 C53 C54 -175(6) . . . . ?
C52 C53 C54 C55 1(12) . . . . ?
C51 C50 C55 C54 -2(10) . . . . ?
C49 C50 C55 C54 177(6) . . . . ?
C53 C54 C55 C50 -1(12) . . . . ?
C53 C52 C56 O15 -169(6) . . . . ?
C51 C52 C56 O15 16(8) . . . . ?
C53 C52 C56 O16 10(8) . . . . ?
C51 C52 C56 O16 -166(5) . . . . ?
O17 C57 C58 C59 26(7) . . . . ?
O18 C57 C58 C59 -154(5) . . . . ?
O17 C57 C58 C63 -156(5) . . . . ?
O18 C57 C58 C63 25(7) . . . . ?
C63 C58 C59 C60 -1(9) . . . . ?
C57 C58 C59 C60 178(5) . . . . ?
C58 C59 C60 C61 2(10) . . . . ?
C59 C60 C61 C62 -2(10) . . . . ?
C60 C61 C62 C63 0(9) . . . . ?
C60 C61 C62 C64 -179(5) . . . . ?
C59 C58 C63 C62 -1(8) . . . . ?
C57 C58 C63 C62 -179(4) . . . . ?
C61 C62 C63 C58 1(8) . . . . ?
C64 C62 C63 C58 -180(5) . . . . ?
C61 C62 C64 O19 178(5) . . . . ?
C63 C62 C64 O19 -2(8) . . . . ?
C61 C62 C64 O20 -3(8) . . . . ?
C63 C62 C64 O20 178(5) . . . . ?
C70 C65 C66 C67 -1(8) . . . . ?
N8 C65 C66 C67 179(5) . . . . ?
C65 C66 C67 C68 0(9) . . . . ?
C66 C67 C68 C69 1(11) . . . . ?
C67 C68 C69 C70 0(11) . . . . ?
C68 C69 C70 C65 -1(10) . . . . ?
C68 C69 C70 N9 -179(6) . . . . ?
N8 C65 C70 C69 -178(5) . . . . ?
C66 C65 C70 C69 2(9) . . . . ?
N8 C65 C70 N9 0(6) . . . . ?
C66 C65 C70 N9 -179(5) . . . . ?
N8 C71 C72 N14 -26(7) . . . . ?
N9 C71 C72 N14 154(5) . . . . ?
N10 C73 C74 C75 179(5) . . . . ?
C78 C73 C74 C75 0(8) . . . . ?
C73 C74 C75 C76 0(9) . . . . ?
C74 C75 C76 C77 -1(10) . . . . ?
C75 C76 C77 C78 0(9) . . . . ?
C76 C77 C78 N11 -179(6) . . . . ?
C76 C77 C78 C73 1(8) . . . . ?
C74 C73 C78 N11 179(5) . . . . ?
N10 C73 C78 N11 0(6) . . . . ?
C74 C73 C78 C77 -1(8) . . . . ?
N10 C73 C78 C77 -179(5) . . . . ?
N10 C79 C80 N14 -22(7) . . . . ?
N11 C79 C80 N14 159(5) . . . . ?
N12 C81 C82 C83 -177(5) . . . . ?
C86 C81 C82 C83 2(8) . . . . ?
C81 C82 C83 C84 -1(9) . . . . ?
C82 C83 C84 C85 0(10) . . . . ?
C83 C84 C85 C86 0(9) . . . . ?
C84 C85 C86 N13 177(6) . . . . ?
C84 C85 C86 C81 1(9) . . . . ?
C82 C81 C86 N13 -180(5) . . . . ?
N12 C81 C86 N13 0(6) . . . . ?
C82 C81 C86 C85 -2(8) . . . . ?
N12 C81 C86 C85 177(5) . . . . ?
N12 C87 C88 N14 12(7) . . . . ?
N13 C87 C88 N14 -169(5) . . . . ?
N2 C7 N1 C1 -2(6) . . . . ?
C8 C7 N1 C1 178(5) . . . . ?
N2 C7 N1 Ni1 -173(3) . . . . ?
C8 C7 N1 Ni1 7(6) . . . . ?
C6 C1 N1 C7 1(6) . . . . ?
C2 C1 N1 C7 -178(6) . . . . ?
C6 C1 N1 Ni1 168(4) . . . . ?
C2 C1 N1 Ni1 -10(9) . . . . ?
O1 Ni1 N1 C7 -167(4) . . . . ?
N3 Ni1 N1 C7 91(4) . . . . ?
N5 Ni1 N1 C7 -17(6) . . . . ?
N7 Ni1 N1 C7 11(4) . . . . ?
O1 Ni1 N1 C1 26(5) . . . . ?
N3 Ni1 N1 C1 -75(5) . . . . ?
N5 Ni1 N1 C1 176(4) . . . . ?
N7 Ni1 N1 C1 -155(5) . . . . ?
N1 C7 N2 C6 3(6) . . . . ?
C8 C7 N2 C6 -178(5) . . . . ?
C1 C6 N2 C7 -2(6) . . . . ?
C5 C6 N2 C7 176(6) . . . . ?
N4 C15 N3 C9 0(6) . . . . ?
C16 C15 N3 C9 -176(5) . . . . ?
N4 C15 N3 Ni1 -178(3) . . . . ?
C16 C15 N3 Ni1 6(6) . . . . ?
C10 C9 N3 C15 -180(6) . . . . ?
C14 C9 N3 C15 -1(6) . . . . ?
C10 C9 N3 Ni1 -2(9) . . . . ?
C14 C9 N3 Ni1 177(4) . . . . ?
O1 Ni1 N3 C15 -180(3) . . . . ?
N1 Ni1 N3 C15 -79(4) . . . . ?
N5 Ni1 N3 C15 77(4) . . . . ?
N7 Ni1 N3 C15 -1(3) . . . . ?
O1 Ni1 N3 C9 2(5) . . . . ?
N1 Ni1 N3 C9 103(5) . . . . ?
N5 Ni1 N3 C9 -101(5) . . . . ?
N7 Ni1 N3 C9 -179(5) . . . . ?
N3 C15 N4 C14 0(6) . . . . ?
C16 C15 N4 C14 176(5) . . . . ?
C13 C14 N4 C15 179(6) . . . . ?
C9 C14 N4 C15 0(6) . . . . ?
N6 C23 N5 C17 -1(6) . . . . ?
C24 C23 N5 C17 178(5) . . . . ?
N6 C23 N5 Ni1 175(3) . . . . ?
C24 C23 N5 Ni1 -6(7) . . . . ?
C22 C17 N5 C23 1(6) . . . . ?
C18 C17 N5 C23 -179(6) . . . . ?
C22 C17 N5 Ni1 -173(4) . . . . ?
C18 C17 N5 Ni1 7(9) . . . . ?
O1 Ni1 N5 C23 170(4) . . . . ?
N1 Ni1 N5 C23 20(6) . . . . ?
N3 Ni1 N5 C23 -88(4) . . . . ?
N7 Ni1 N5 C23 -9(4) . . . . ?
O1 Ni1 N5 C17 -16(5) . . . . ?
N1 Ni1 N5 C17 -166(5) . . . . ?
N3 Ni1 N5 C17 85(5) . . . . ?
N7 Ni1 N5 C17 165(5) . . . . ?
N5 C23 N6 C22 1(6) . . . . ?
C24 C23 N6 C22 -178(5) . . . . ?
C21 C22 N6 C23 -178(6) . . . . ?
C17 C22 N6 C23 0(6) . . . . ?
C7 C8 N7 C24 152(4) . . . . ?
C7 C8 N7 C16 -80(5) . . . . ?
C7 C8 N7 Ni1 35(5) . . . . ?
C23 C24 N7 C8 -142(5) . . . . ?
C23 C24 N7 C16 90(5) . . . . ?
C23 C24 N7 Ni1 -28(5) . . . . ?
C15 C16 N7 C8 120(5) . . . . ?
C15 C16 N7 C24 -111(5) . . . . ?
C15 C16 N7 Ni1 7(5) . . . . ?
O1 Ni1 N7 C8 29(57) . . . . ?
N1 Ni1 N7 C8 -26(3) . . . . ?
N3 Ni1 N7 C8 -121(3) . . . . ?
N5 Ni1 N7 C8 142(3) . . . . ?
O1 Ni1 N7 C24 -92(55) . . . . ?
N1 Ni1 N7 C24 -148(3) . . . . ?
N3 Ni1 N7 C24 117(3) . . . . ?
N5 Ni1 N7 C24 20(3) . . . . ?
O1 Ni1 N7 C16 147(54) . . . . ?
N1 Ni1 N7 C16 92(3) . . . . ?
N3 Ni1 N7 C16 -3(3) . . . . ?
N5 Ni1 N7 C16 -100(3) . . . . ?
N9 C71 N8 C65 0(6) . . . . ?
C72 C71 N8 C65 180(5) . . . . ?
N9 C71 N8 Ni2 178(3) . . . . ?
C72 C71 N8 Ni2 -3(7) . . . . ?
C70 C65 N8 C71 0(6) . . . . ?
C66 C65 N8 C71 179(6) . . . . ?
C70 C65 N8 Ni2 -177(4) . . . . ?
C66 C65 N8 Ni2 3(10) . . . . ?
N10 Ni2 N8 C71 98(4) . . . . ?
O20 Ni2 N8 C71 -162(4) . . . . ?
N12 Ni2 N8 C71 -16(6) . . . . ?
N14 Ni2 N8 C71 19(4) . . . . ?
N10 Ni2 N8 C65 -86(6) . . . . ?
O20 Ni2 N8 C65 14(6) . . . . ?
N12 Ni2 N8 C65 160(5) . . . . ?
N14 Ni2 N8 C65 -164(6) . . . . ?
N8 C71 N9 C70 0(7) . . . . ?
C72 C71 N9 C70 -180(5) . . . . ?
C69 C70 N9 C71 178(7) . . . . ?
C65 C70 N9 C71 0(6) . . . . ?
N11 C79 N10 C73 -1(6) . . . . ?
C80 C79 N10 C73 180(5) . . . . ?
N11 C79 N10 Ni2 -173(3) . . . . ?
C80 C79 N10 Ni2 8(6) . . . . ?
C74 C73 N10 C79 -178(5) . . . . ?
C78 C73 N10 C79 0(5) . . . . ?
C74 C73 N10 Ni2 -9(9) . . . . ?
C78 C73 N10 Ni2 170(4) . . . . ?
O20 Ni2 N10 C79 -173(4) . . . . ?
N12 Ni2 N10 C79 84(4) . . . . ?
N8 Ni2 N10 C79 -71(4) . . . . ?
N14 Ni2 N10 C79 5(4) . . . . ?
O20 Ni2 N10 C73 18(5) . . . . ?
N12 Ni2 N10 C73 -84(5) . . . . ?
N8 Ni2 N10 C73 120(5) . . . . ?
N14 Ni2 N10 C73 -164(5) . . . . ?
N10 C79 N11 C78 1(6) . . . . ?
C80 C79 N11 C78 -180(5) . . . . ?
C77 C78 N11 C79 179(6) . . . . ?
C73 C78 N11 C79 -1(5) . . . . ?
N13 C87 N12 C81 2(6) . . . . ?
C88 C87 N12 C81 -180(5) . . . . ?
N13 C87 N12 Ni2 179(3) . . . . ?
C88 C87 N12 Ni2 -2(7) . . . . ?
C82 C81 N12 C87 178(6) . . . . ?
C86 C81 N12 C87 -1(6) . . . . ?
C82 C81 N12 Ni2 1(9) . . . . ?
C86 C81 N12 Ni2 -178(4) . . . . ?
N10 Ni2 N12 C87 -86(4) . . . . ?
O20 Ni2 N12 C87 176(4) . . . . ?
N8 Ni2 N12 C87 30(6) . . . . ?
N14 Ni2 N12 C87 -6(4) . . . . ?
N10 Ni2 N12 C81 91(5) . . . . ?
O20 Ni2 N12 C81 -7(5) . . . . ?
N8 Ni2 N12 C81 -154(5) . . . . ?
N14 Ni2 N12 C81 171(5) . . . . ?
N12 C87 N13 C86 -2(6) . . . . ?
C88 C87 N13 C86 179(5) . . . . ?
C85 C86 N13 C87 -176(6) . . . . ?
C81 C86 N13 C87 1(6) . . . . ?
C87 C88 N14 C72 -131(5) . . . . ?
C87 C88 N14 C80 103(5) . . . . ?
C87 C88 N14 Ni2 -15(5) . . . . ?
C71 C72 N14 C88 156(4) . . . . ?
C71 C72 N14 C80 -77(5) . . . . ?
C71 C72 N14 Ni2 37(5) . . . . ?
C79 C80 N14 C88 -97(5) . . . . ?
C79 C80 N14 C72 136(5) . . . . ?
C79 C80 N14 Ni2 22(5) . . . . ?
N10 Ni2 N14 C88 106(3) . . . . ?
O20 Ni2 N14 C88 154(37) . . . . ?
N12 Ni2 N14 C88 11(3) . . . . ?
N8 Ni2 N14 C88 -153(4) . . . . ?
N10 Ni2 N14 C72 -132(3) . . . . ?
O20 Ni2 N14 C72 -85(38) . . . . ?
N12 Ni2 N14 C72 133(3) . . . . ?
N8 Ni2 N14 C72 -32(3) . . . . ?
N10 Ni2 N14 C80 -15(3) . . . . ?
O20 Ni2 N14 C80 33(39) . . . . ?
N12 Ni2 N14 C80 -110(3) . . . . ?
N8 Ni2 N14 C80 85(3) . . . . ?
O2 C25 O1 Ni1 5(6) . . . . ?
C26 C25 O1 Ni1 -174(4) . . . . ?
N1 Ni1 O1 C25 82(3) . . . . ?
N3 Ni1 O1 C25 177(3) . . . . ?
N5 Ni1 O1 C25 -86(3) . . . . ?
N7 Ni1 O1 C25 27(56) . . . . ?
O4 C32 O3 Y1 109(8) . . . . ?
C28 C32 O3 Y1 -71(9) . . . . ?
O9 Y1 O3 C32 10(10) . . . . ?
OW9 Y1 O3 C32 -90(8) . . . . ?
OW8 Y1 O3 C32 113(8) . . . . ?
O6 Y1 O3 C32 -165(8) . . . . ?
O14 Y1 O3 C32 -17(8) . . . . ?
O13 Y1 O3 C32 38(8) . . . . ?
O5 Y1 O3 C32 -177(7) . . . . ?
O6 C33 O5 Y1 0(5) . . . . ?
C34 C33 O5 Y1 178(4) . . . . ?
O3 Y1 O5 C33 15(4) . . . . ?
O9 Y1 O5 C33 -168(3) . . . . ?
OW9 Y1 O5 C33 -80(3) . . . . ?
OW8 Y1 O5 C33 92(3) . . . . ?
O6 Y1 O5 C33 0(3) . . . . ?
O14 Y1 O5 C33 -126(3) . . . . ?
O13 Y1 O5 C33 140(3) . . . . ?
O5 C33 O6 Y1 0(5) . . . . ?
C34 C33 O6 Y1 -178(4) . . . . ?
O3 Y1 O6 C33 -168(3) . . . . ?
O9 Y1 O6 C33 14(4) . . . . ?
OW9 Y1 O6 C33 90(3) . . . . ?
OW8 Y1 O6 C33 -76(3) . . . . ?
O14 Y1 O6 C33 141(3) . . . . ?
O13 Y1 O6 C33 -119(3) . . . . ?
O5 Y1 O6 C33 0(3) . . . . ?
O8 C40 O7 Y2 -13(5) . . . 1_554 ?
C38 C40 O7 Y2 168(5) . . . 1_554 ?
O7 C40 O8 Y2 13(6) . . . 1_554 ?
C38 C40 O8 Y2 -167(4) . . . 1_554 ?
O10 C41 O9 Y1 77(6) . . . . ?
C42 C41 O9 Y1 -107(5) . . . . ?
O3 Y1 O9 C41 51(6) . . . . ?
OW9 Y1 O9 C41 154(4) . . . . ?
OW8 Y1 O9 C41 -50(4) . . . . ?
O6 Y1 O9 C41 -134(4) . . . . ?
O14 Y1 O9 C41 78(4) . . . . ?
O13 Y1 O9 C41 23(4) . . . . ?
O5 Y1 O9 C41 -123(5) . . . . ?
O12 C48 O11 Y2 -10(5) . . . 2_656 ?
C46 C48 O11 Y2 165(4) . . . 2_656 ?
O11 C48 O12 Y2 10(5) . . . 2_656 ?
C46 C48 O12 Y2 -165(4) . . . 2_656 ?
O14 C49 O13 Y1 -2(5) . . . . ?
C50 C49 O13 Y1 179(4) . . . . ?
O3 Y1 O13 C49 -79(3) . . . . ?
O9 Y1 O13 C49 91(3) . . . . ?
OW9 Y1 O13 C49 17(4) . . . . ?
OW8 Y1 O13 C49 -170(3) . . . . ?
O6 Y1 O13 C49 -126(3) . . . . ?
O14 Y1 O13 C49 1(3) . . . . ?
O5 Y1 O13 C49 142(3) . . . . ?
O13 C49 O14 Y1 2(5) . . . . ?
C50 C49 O14 Y1 -179(4) . . . . ?
O3 Y1 O14 C49 89(3) . . . . ?
O9 Y1 O14 C49 -81(3) . . . . ?
OW9 Y1 O14 C49 -169(3) . . . . ?
OW8 Y1 O14 C49 9(4) . . . . ?
O6 Y1 O14 C49 140(3) . . . . ?
O13 Y1 O14 C49 -1(3) . . . . ?
O5 Y1 O14 C49 -122(3) . . . . ?
O16 C56 O15 Y2 64(13) . . . 2_656 ?
C52 C56 O15 Y2 -117(10) . . . 2_656 ?
O15 C56 O16 Y2 -42(9) . . . . ?
C52 C56 O16 Y2 139(4) . . . . ?
O15 Y2 O16 C56 22(6) 2_656 . . . ?
O18 Y2 O16 C56 176(6) . . . . ?
O8 Y2 O16 C56 -143(5) 1_556 . . . ?
OW10 Y2 O16 C56 -46(5) . . . . ?
O17 Y2 O16 C56 -128(6) . . . . ?
O11 Y2 O16 C56 112(5) 2_656 . . . ?
O12 Y2 O16 C56 91(6) 2_656 . . . ?
O7 Y2 O16 C56 -67(6) 1_556 . . . ?
O18 C57 O17 Y2 10(5) . . . . ?
C58 C57 O17 Y2 -169(4) . . . . ?
O15 Y2 O17 C57 169(3) 2_656 . . . ?
O16 Y2 O17 C57 -87(3) . . . . ?
O18 Y2 O17 C57 -6(3) . . . . ?
O8 Y2 O17 C57 85(3) 1_556 . . . ?
OW10 Y2 O17 C57 -157(3) . . . . ?
O11 Y2 O17 C57 33(3) 2_656 . . . ?
O12 Y2 O17 C57 -33(3) 2_656 . . . ?
O7 Y2 O17 C57 139(3) 1_556 . . . ?
O17 C57 O18 Y2 -11(5) . . . . ?
C58 C57 O18 Y2 169(4) . . . . ?
O15 Y2 O18 C57 -168(3) 2_656 . . . ?
O16 Y2 O18 C57 92(3) . . . . ?
O8 Y2 O18 C57 -69(3) 1_556 . . . ?
OW10 Y2 O18 C57 41(4) . . . . ?
O17 Y2 O18 C57 6(3) . . . . ?
O11 Y2 O18 C57 -141(3) 2_656 . . . ?
O12 Y2 O18 C57 166(3) 2_656 . . . ?
O7 Y2 O18 C57 -34(3) 1_556 . . . ?
O19 C64 O20 Ni2 -2(6) . . . . ?
C62 C64 O20 Ni2 178(4) . . . . ?
N10 Ni2 O20 C64 -179(3) . . . . ?
N12 Ni2 O20 C64 -84(3) . . . . ?
N8 Ni2 O20 C64 81(3) . . . . ?
N14 Ni2 O20 C64 133(37) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O18 0.86 2.00 2.79(6) 151.9 2_646
N4 H4A O7 0.86 2.08 2.89(6) 156.0 1_546
N6 H6 O2 0.86 2.16 2.76(6) 127.0 2_646
N9 H9 OW5 0.86 2.02 2.86(8) 166.3 2_646
N11 H11A O9 0.86 2.17 2.97(5) 153.5 1_546
N11 H11A O5 0.86 2.49 3.10(5) 127.8 1_546
N13 H13A OW6 0.86 1.99 2.84(7) 169.7 2_646
OW2 H2C O4 0.87 2.14 2.86(6) 140.0 2_655
OW2 H2B OW1 0.90 2.00 2.89(7) 170.3 2_655
OW3 H3A O11 0.91 1.95 2.85(6) 177.0 .
OW3 H3B OW4 0.90 2.23 2.98(8) 140.5 2_655
OW4 H4C O6 0.86 1.96 2.81(7) 169.9 .
OW4 H4B OW6 0.88 2.05 2.67(8) 127.1 .
OW5 H5B OW1 0.87 2.22 2.81(8) 125.5 .
OW8 H8C O10 0.86 1.85 2.69(5) 168.0 2_755
OW8 H8D O5 0.73 2.20 2.91(5) 161.6 2_755
OW9 H9A OW2 0.95 1.80 2.73(6) 164.5 .
OW9 H9B OW3 0.79 1.90 2.68(6) 169.9 .
OW10 H10A O12 0.96 1.74 2.67(6) 162.6 .
OW10 H10B OW7 0.91 2.06 2.93(11) 161.0 .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.084