Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Rong Cao'
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujiao Institute of Research on the Structure of Matter
Fuzhou Yangqiao West Road 155#
Fuzhou
Fujian
350002
;

_publ_contact_author_email       RCAO@FJIRSM.AC.CN

_publ_section_title              
;
Formation of Sandwich-type Complex through
Second-sphere Coordination of Functionalized Macrocyclic Polyamines
;
loop_
_publ_author_name
'Rong Cao'
'Zhen Ma'
'Yuling Wang'
'Daqiang Yuan'
'Xiandong Zhu'

data_a
_database_code_depnum_ccdc_archive 'CCDC 651770'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H92 Er3 N9 O37'
_chemical_formula_weight         1744.97

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   17.93470(10)
_cell_length_b                   18.18770(10)
_cell_length_c                   18.3414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5982.80(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    766
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.71

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3484
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32934
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.71
_reflns_number_total             11328
_reflns_number_gt                10730
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0062P)^2^+13.3307P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11328
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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
Er1 Er 0.456592(12) 0.241319(12) 0.472518(11) 0.02309(5) Uani 1 1 d . . .
Er2 Er 0.875706(12) 0.264267(12) 0.010926(11) 0.02229(5) Uani 1 1 d . . .
Er3 Er 0.676752(12) 0.255144(14) 0.251039(12) 0.02564(6) Uani 1 1 d . . .
O1 O 0.4579(2) 0.20211(19) 0.3530(2) 0.0288(8) Uani 1 1 d . . .
O2 O 0.4723(2) 0.1016(2) 0.2849(2) 0.0395(10) Uani 1 1 d . . .
O3 O 0.4642(2) 0.3455(2) 0.4014(2) 0.0325(9) Uani 1 1 d . . .
O4 O 0.4127(3) 0.4176(3) 0.3163(2) 0.0501(12) Uani 1 1 d . . .
O5 O 0.57808(19) 0.27857(19) 0.4772(2) 0.0323(9) Uani 1 1 d . . .
O6 O 0.6452(2) 0.3812(2) 0.4636(2) 0.0438(11) Uani 1 1 d . . .
O7 O 0.5250(2) 0.13597(19) 0.4719(2) 0.0294(9) Uani 1 1 d . . .
O8 O 0.6037(3) 0.0599(2) 0.5271(3) 0.0511(12) Uani 1 1 d . . .
O9 O 0.8773(2) 0.3674(2) 0.0816(2) 0.0342(9) Uani 1 1 d . . .
O10 O 0.9361(3) 0.4493(3) 0.1492(3) 0.0698(16) Uani 1 1 d . . .
O11 O 0.8843(2) 0.2240(2) 0.12892(19) 0.0290(9) Uani 1 1 d . . .
O12 O 0.8905(3) 0.1278(2) 0.2036(2) 0.0477(12) Uani 1 1 d . . .
O13 O 0.8037(2) 0.16016(19) 0.0121(2) 0.0297(8) Uani 1 1 d . . .
O14 O 0.7156(2) 0.0933(2) -0.0414(3) 0.0474(12) Uani 1 1 d . . .
O15 O 0.75425(19) 0.30256(17) 0.0168(2) 0.0279(8) Uani 1 1 d . . .
O16 O 0.6939(2) 0.4054(2) 0.0480(2) 0.0434(11) Uani 1 1 d . . .
O17 O 0.6232(4) 0.2404(7) 0.8023(4) 0.153(4) Uani 1 1 d . . .
O18 O 0.6762(6) 0.1865(5) 0.7171(5) 0.152(4) Uani 1 1 d . . .
O19 O 0.6807(5) 0.2983(5) 0.7259(5) 0.130(3) Uani 1 1 d . . .
N1 N 0.3587(2) 0.1399(2) 0.4441(2) 0.0259(10) Uani 1 1 d . . .
N2 N 0.3294(3) 0.3013(2) 0.4560(3) 0.0298(11) Uani 1 1 d . . .
N3 N 0.4780(3) 0.3427(3) 0.5699(3) 0.0307(11) Uani 1 1 d . . .
N4 N 0.4613(3) 0.1822(2) 0.5996(2) 0.0291(11) Uani 1 1 d . . .
N5 N 1.0048(3) 0.3225(3) 0.0141(3) 0.0356(12) Uani 1 1 d . . .
N6 N 0.9747(2) 0.1620(3) 0.0279(3) 0.0318(11) Uani 1 1 d . . .
N7 N 0.8594(3) 0.2114(2) -0.1171(2) 0.0290(11) Uani 1 1 d . . .
N8 N 0.8449(3) 0.3713(3) -0.0810(3) 0.0320(11) Uani 1 1 d . . .
N9 N 0.6566(3) 0.2379(5) 0.7503(3) 0.0607(17) Uani 1 1 d . . .
C1 C 0.2952(3) 0.1780(3) 0.4080(3) 0.0340(14) Uani 1 1 d . . .
H1A H 0.2530 0.1432 0.4029 0.041 Uiso 1 1 calc R . .
H1B H 0.3104 0.1937 0.3586 0.041 Uiso 1 1 calc R . .
C2 C 0.2697(3) 0.2444(3) 0.4509(3) 0.0370(13) Uani 1 1 d . . .
H2A H 0.2253 0.2660 0.4269 0.044 Uiso 1 1 calc R . .
H2B H 0.2550 0.2289 0.5006 0.044 Uiso 1 1 calc R . .
C3 C 0.3064(3) 0.3535(3) 0.5146(4) 0.0388(15) Uani 1 1 d . . .
H3A H 0.2953 0.3243 0.5589 0.047 Uiso 1 1 calc R . .
H3B H 0.2592 0.3770 0.4992 0.047 Uiso 1 1 calc R . .
C4 C 0.3600(4) 0.4134(3) 0.5356(4) 0.0395(16) Uani 1 1 d . . .
H4A H 0.3310 0.4563 0.5529 0.047 Uiso 1 1 calc R . .
H4B H 0.3876 0.4289 0.4915 0.047 Uiso 1 1 calc R . .
C5 C 0.4162(4) 0.3927(3) 0.5943(4) 0.0389(16) Uani 1 1 d . . .
H5A H 0.4386 0.4383 0.6138 0.047 Uiso 1 1 calc R . .
H5B H 0.3892 0.3685 0.6348 0.047 Uiso 1 1 calc R . .
C6 C 0.5101(4) 0.3051(3) 0.6347(3) 0.0358(14) Uani 1 1 d . . .
H6A H 0.5131 0.3404 0.6757 0.043 Uiso 1 1 calc R . .
H6B H 0.5613 0.2884 0.6233 0.043 Uiso 1 1 calc R . .
C7 C 0.4633(3) 0.2398(3) 0.6572(3) 0.0388(13) Uani 1 1 d . . .
H7A H 0.4840 0.2185 0.7026 0.047 Uiso 1 1 calc R . .
H7B H 0.4118 0.2565 0.6676 0.047 Uiso 1 1 calc R . .
C8 C 0.3986(4) 0.1317(3) 0.6178(3) 0.0361(15) Uani 1 1 d . . .
H8A H 0.3528 0.1616 0.6237 0.043 Uiso 1 1 calc R . .
H8B H 0.4093 0.1085 0.6655 0.043 Uiso 1 1 calc R . .
C9 C 0.3825(4) 0.0711(3) 0.5629(3) 0.0390(15) Uani 1 1 d . . .
H9A H 0.4301 0.0559 0.5401 0.047 Uiso 1 1 calc R . .
H9B H 0.3624 0.0280 0.5894 0.047 Uiso 1 1 calc R . .
C10 C 0.3285(3) 0.0917(3) 0.5036(3) 0.0358(14) Uani 1 1 d . . .
H10A H 0.3095 0.0459 0.4811 0.043 Uiso 1 1 calc R . .
H10B H 0.2856 0.1171 0.5263 0.043 Uiso 1 1 calc R . .
C11 C 0.3952(3) 0.0916(3) 0.3897(3) 0.0310(14) Uani 1 1 d . . .
H11A H 0.3565 0.0659 0.3609 0.037 Uiso 1 1 calc R . .
H11B H 0.4252 0.0539 0.4154 0.037 Uiso 1 1 calc R . .
C12 C 0.4453(3) 0.1344(3) 0.3386(3) 0.0284(12) Uani 1 1 d . . .
C13 C 0.3325(3) 0.3421(3) 0.3857(3) 0.0361(15) Uani 1 1 d . . .
H13A H 0.2967 0.3835 0.3879 0.043 Uiso 1 1 calc R . .
H13B H 0.3161 0.3088 0.3461 0.043 Uiso 1 1 calc R . .
C14 C 0.4082(4) 0.3719(3) 0.3670(3) 0.0310(14) Uani 1 1 d . . .
C15 C 0.5374(4) 0.3888(3) 0.5362(4) 0.0380(15) Uani 1 1 d . . .
H15A H 0.5655 0.4137 0.5755 0.046 Uiso 1 1 calc R . .
H15B H 0.5135 0.4273 0.5061 0.046 Uiso 1 1 calc R . .
C16 C 0.5917(3) 0.3475(3) 0.4894(3) 0.0318(13) Uani 1 1 d . . .
C17 C 0.5326(4) 0.1407(4) 0.6013(3) 0.0394(15) Uani 1 1 d . . .
H17A H 0.5280 0.1002 0.6372 0.047 Uiso 1 1 calc R . .
H17B H 0.5726 0.1739 0.6186 0.047 Uiso 1 1 calc R . .
C18 C 0.5554(3) 0.1087(3) 0.5290(4) 0.0329(14) Uani 1 1 d . . .
C19 C 1.0640(3) 0.2636(4) 0.0129(3) 0.0446(15) Uani 1 1 d . . .
H19A H 1.0725 0.2476 -0.0381 0.054 Uiso 1 1 calc R . .
H19B H 1.1113 0.2841 0.0318 0.054 Uiso 1 1 calc R . .
C20 C 1.0420(3) 0.1986(3) 0.0579(3) 0.0362(14) Uani 1 1 d . . .
H20A H 1.0837 0.1630 0.0593 0.043 Uiso 1 1 calc R . .
H20B H 1.0318 0.2147 0.1085 0.043 Uiso 1 1 calc R . .
C21 C 0.9977(4) 0.1137(3) -0.0339(4) 0.0391(16) Uani 1 1 d . . .
H21A H 1.0156 0.0666 -0.0133 0.047 Uiso 1 1 calc R . .
H21B H 1.0406 0.1372 -0.0587 0.047 Uiso 1 1 calc R . .
C22 C 0.9395(4) 0.0970(3) -0.0903(4) 0.0396(16) Uani 1 1 d . . .
H22A H 0.8934 0.0809 -0.0652 0.048 Uiso 1 1 calc R . .
H22B H 0.9571 0.0554 -0.1206 0.048 Uiso 1 1 calc R . .
C23 C 0.9205(4) 0.1614(3) -0.1403(3) 0.0386(15) Uani 1 1 d . . .
H23A H 0.9662 0.1913 -0.1467 0.046 Uiso 1 1 calc R . .
H23B H 0.9073 0.1412 -0.1888 0.046 Uiso 1 1 calc R . .
C24 C 0.8544(3) 0.2709(3) -0.1721(3) 0.0392(14) Uani 1 1 d . . .
H24A H 0.8316 0.2515 -0.2173 0.047 Uiso 1 1 calc R . .
H24B H 0.9052 0.2887 -0.1841 0.047 Uiso 1 1 calc R . .
C25 C 0.8077(4) 0.3347(3) -0.1434(3) 0.0374(15) Uani 1 1 d . . .
H25A H 0.7997 0.3709 -0.1830 0.045 Uiso 1 1 calc R . .
H25B H 0.7583 0.3161 -0.1278 0.045 Uiso 1 1 calc R . .
C26 C 0.9038(4) 0.4215(4) -0.1105(4) 0.0434(17) Uani 1 1 d . . .
H26A H 0.8800 0.4687 -0.1238 0.052 Uiso 1 1 calc R . .
H26B H 0.9239 0.3996 -0.1558 0.052 Uiso 1 1 calc R . .
C27 C 0.9680(4) 0.4374(3) -0.0601(4) 0.0443(17) Uani 1 1 d . . .
H27B H 0.9477 0.4530 -0.0124 0.053 Uiso 1 1 calc R . .
H27A H 0.9967 0.4792 -0.0803 0.053 Uiso 1 1 calc R . .
C28 C 1.0213(4) 0.3732(4) -0.0476(4) 0.0487(19) Uani 1 1 d . . .
H28A H 1.0230 0.3437 -0.0929 0.058 Uiso 1 1 calc R . .
H28B H 1.0718 0.3937 -0.0399 0.058 Uiso 1 1 calc R . .
C29 C 1.0096(4) 0.3636(4) 0.0842(4) 0.0448(17) Uani 1 1 d . . .
H29A H 1.0467 0.4035 0.0791 0.054 Uiso 1 1 calc R . .
H29B H 1.0273 0.3299 0.1229 0.054 Uiso 1 1 calc R . .
C30 C 0.9361(4) 0.3963(4) 0.1072(4) 0.0407(17) Uani 1 1 d . . .
C31 C 0.9424(4) 0.1142(3) 0.0856(3) 0.0326(14) Uani 1 1 d . . .
H31A H 0.9826 0.0846 0.1079 0.039 Uiso 1 1 calc R . .
H31B H 0.9062 0.0799 0.0632 0.039 Uiso 1 1 calc R . .
C32 C 0.9037(3) 0.1582(3) 0.1443(3) 0.0315(13) Uani 1 1 d . . .
C33 C 0.7882(4) 0.1699(3) -0.1166(3) 0.0383(15) Uani 1 1 d . . .
H33A H 0.7914 0.1296 -0.1528 0.046 Uiso 1 1 calc R . .
H33B H 0.7475 0.2032 -0.1320 0.046 Uiso 1 1 calc R . .
C34 C 0.7683(3) 0.1372(3) -0.0431(3) 0.0297(13) Uani 1 1 d . . .
C35 C 0.7888(3) 0.4160(3) -0.0416(3) 0.0351(14) Uani 1 1 d . . .
H35A H 0.7551 0.4392 -0.0776 0.042 Uiso 1 1 calc R . .
H35B H 0.8148 0.4558 -0.0150 0.042 Uiso 1 1 calc R . .
C36 C 0.7424(3) 0.3717(3) 0.0122(3) 0.0313(12) Uani 1 1 d . . .
O1W O 0.6043(2) 0.1497(2) 0.2268(2) 0.0436(11) Uani 1 1 d . . .
H1C H 0.6239 0.1204 0.1962 0.052 Uiso 1 1 d R . .
H1D H 0.5729 0.1274 0.2536 0.052 Uiso 1 1 d R . .
O2W O 0.5516(2) 0.2865(2) 0.2756(2) 0.0379(10) Uani 1 1 d . . .
H2C H 0.5420 0.3227 0.3034 0.046 Uiso 1 1 d R . .
H2D H 0.5359 0.2503 0.3005 0.046 Uiso 1 1 d R . .
O3W O 0.6616(2) 0.2123(2) 0.3691(2) 0.0375(10) Uani 1 1 d . . .
H3C H 0.6400 0.2341 0.4042 0.045 Uiso 1 1 d R . .
H3D H 0.6582 0.1661 0.3754 0.045 Uiso 1 1 d R . .
O4W O 0.6953(3) 0.3544(2) 0.3284(2) 0.0457(12) Uani 1 1 d . . .
H4C H 0.6819 0.3556 0.3728 0.055 Uiso 1 1 d R . .
H4D H 0.7121 0.3965 0.3163 0.055 Uiso 1 1 d R . .
O5W O 0.6446(2) 0.3569(2) 0.1792(2) 0.0433(11) Uani 1 1 d . . .
H5C H 0.6078 0.3841 0.1905 0.052 Uiso 1 1 d R . .
H5D H 0.6606 0.3681 0.1371 0.052 Uiso 1 1 d R . .
O6W O 0.6953(2) 0.2197(2) 0.1307(2) 0.0368(10) Uani 1 1 d . . .
H6C H 0.6981 0.1733 0.1256 0.044 Uiso 1 1 d R . .
H6D H 0.7097 0.2427 0.0929 0.044 Uiso 1 1 d R . .
O7W O 0.7970(2) 0.3017(2) 0.2258(2) 0.0377(10) Uani 1 1 d . . .
H7C H 0.8042 0.3472 0.2339 0.045 Uiso 1 1 d R . .
H7D H 0.8254 0.2858 0.1922 0.045 Uiso 1 1 d R . .
O8W O 0.7602(2) 0.1562(2) 0.2672(3) 0.0495(12) Uani 1 1 d . . .
H8C H 0.7432 0.1134 0.2588 0.059 Uiso 1 1 d R . .
H8D H 0.8072 0.1590 0.2619 0.059 Uiso 1 1 d R . .
O9W O 0.6764(3) 0.0697(2) 0.3950(3) 0.0539(13) Uani 1 1 d . . .
H9C H 0.6663 0.0407 0.3600 0.065 Uiso 1 1 d R . .
H9D H 0.6444 0.0662 0.4290 0.065 Uiso 1 1 d R . .
O10W O 0.6893(3) 0.0707(2) 0.1079(3) 0.0476(12) Uani 1 1 d . . .
H10C H 0.7146 0.0364 0.1272 0.057 Uiso 1 1 d R . .
H10D H 0.6953 0.0711 0.0619 0.057 Uiso 1 1 d R . .
O11W O 0.6620(4) 0.0503(4) 0.8137(4) 0.096(2) Uani 1 1 d . . .
H11C H 0.6880 0.0113 0.8162 0.115 Uiso 1 1 d R . .
H11D H 0.6711 0.0748 0.7752 0.115 Uiso 1 1 d R . .
O12W O 0.5461(3) 0.4513(2) 0.2452(3) 0.0522(12) Uani 1 1 d . . .
H12C H 0.5098 0.4416 0.2734 0.063 Uiso 1 1 d R . .
H12D H 0.5472 0.4974 0.2377 0.063 Uiso 1 1 d R . .
O13W O 0.7883(4) 0.5065(4) 0.1394(4) 0.114(3) Uani 1 1 d . . .
H13C H 0.7659 0.4785 0.1095 0.137 Uiso 1 1 d R . .
H13D H 0.8325 0.4896 0.1388 0.137 Uiso 1 1 d R . .
O14W O 0.8650(4) 0.5750(3) 0.3166(4) 0.0764(17) Uani 1 1 d . . .
H14C H 0.8992 0.5490 0.2976 0.092 Uiso 1 1 d R . .
H14D H 0.8562 0.6095 0.2864 0.092 Uiso 1 1 d R . .
O15W O 0.7602(5) 0.4743(4) 0.2765(5) 0.144(4) Uani 1 1 d . . .
H15C H 0.7858 0.5080 0.2966 0.173 Uiso 1 1 d R . .
H15D H 0.7767 0.4614 0.2350 0.173 Uiso 1 1 d R . .
O16W O 0.1903(3) 0.4789(3) 0.3565(3) 0.0710(16) Uani 1 1 d . . .
H16C H 0.1941 0.5110 0.3230 0.085 Uiso 1 1 d R . .
H16D H 0.1727 0.4392 0.3393 0.085 Uiso 1 1 d R . .
O17W O 0.9997(3) 0.5134(3) 0.2711(3) 0.0672(16) Uani 1 1 d . . .
H17C H 0.9887 0.4886 0.2333 0.081 Uiso 1 1 d R . .
H17D H 1.0391 0.5382 0.2635 0.081 Uiso 1 1 d R . .
O18W O 0.8090(3) 0.0003(3) 0.7658(3) 0.0728(16) Uani 1 1 d . . .
H18C H 0.7833 0.0130 0.7290 0.087 Uiso 1 1 d R . .
H18D H 0.8543 0.0132 0.7614 0.087 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.02427(10) 0.02230(11) 0.02270(11) -0.00076(10) 0.00463(9) -0.00077(10)
Er2 0.02248(10) 0.02403(12) 0.02037(11) -0.00088(10) 0.00237(9) -0.00154(9)
Er3 0.02489(10) 0.02878(12) 0.02325(11) 0.00126(11) 0.00347(9) 0.00109(10)
O1 0.032(2) 0.028(2) 0.027(2) -0.0021(16) 0.0036(18) -0.0042(17)
O2 0.046(3) 0.038(2) 0.034(2) -0.0159(19) 0.013(2) -0.0078(19)
O3 0.031(2) 0.027(2) 0.039(2) -0.0004(18) 0.011(2) -0.0021(18)
O4 0.058(3) 0.054(3) 0.039(3) 0.019(2) 0.009(2) -0.001(2)
O5 0.0271(19) 0.035(2) 0.034(2) -0.0062(17) 0.0016(17) -0.0007(15)
O6 0.036(2) 0.050(3) 0.046(3) -0.012(2) 0.011(2) -0.018(2)
O7 0.031(2) 0.030(2) 0.027(2) 0.0021(17) 0.0017(18) 0.0055(16)
O8 0.060(3) 0.052(3) 0.041(3) 0.005(2) 0.002(2) 0.031(2)
O9 0.034(2) 0.031(2) 0.038(2) -0.0059(18) 0.003(2) -0.0021(19)
O10 0.070(4) 0.073(4) 0.067(4) -0.038(3) -0.011(3) -0.002(3)
O11 0.0304(19) 0.034(2) 0.0229(18) -0.0007(16) 0.0013(16) 0.0038(17)
O12 0.054(3) 0.052(3) 0.036(3) 0.016(2) 0.014(2) 0.023(2)
O13 0.032(2) 0.0307(19) 0.026(2) -0.0004(17) -0.0001(18) -0.0017(16)
O14 0.047(3) 0.048(3) 0.047(3) -0.002(2) -0.001(2) -0.024(2)
O15 0.0293(19) 0.0234(18) 0.031(2) 0.0067(17) 0.0011(18) 0.0002(15)
O16 0.050(3) 0.039(2) 0.041(3) 0.007(2) 0.016(2) 0.014(2)
O17 0.117(6) 0.241(10) 0.103(5) 0.031(8) 0.070(5) 0.043(8)
O18 0.195(10) 0.143(8) 0.117(8) -0.060(6) -0.037(7) 0.056(8)
O19 0.123(7) 0.144(7) 0.124(8) 0.043(6) 0.003(6) -0.037(6)
N1 0.024(2) 0.028(2) 0.025(2) 0.0009(19) 0.004(2) -0.0021(19)
N2 0.030(3) 0.026(2) 0.034(3) 0.002(2) 0.008(2) 0.000(2)
N3 0.031(3) 0.035(3) 0.026(3) -0.005(2) 0.010(2) -0.004(2)
N4 0.039(3) 0.026(2) 0.022(2) -0.0009(19) 0.003(2) 0.002(2)
N5 0.025(2) 0.042(3) 0.040(3) -0.006(3) 0.005(2) -0.009(2)
N6 0.026(3) 0.038(3) 0.032(3) -0.006(2) 0.007(2) 0.004(2)
N7 0.032(3) 0.033(3) 0.023(2) -0.0030(19) 0.007(2) -0.003(2)
N8 0.038(3) 0.031(3) 0.027(3) 0.002(2) 0.008(2) 0.002(2)
N9 0.043(3) 0.097(5) 0.042(3) -0.003(5) -0.007(3) 0.017(4)
C1 0.033(3) 0.035(3) 0.035(3) -0.002(3) 0.005(3) -0.006(3)
C2 0.027(3) 0.040(3) 0.044(3) 0.006(3) 0.006(2) 0.000(3)
C3 0.036(3) 0.038(3) 0.042(4) -0.007(3) 0.007(3) 0.008(3)
C4 0.042(4) 0.030(3) 0.046(4) -0.002(3) 0.007(3) 0.008(3)
C5 0.044(4) 0.032(3) 0.041(4) -0.015(3) 0.021(3) -0.001(3)
C6 0.046(4) 0.035(3) 0.026(3) -0.010(3) -0.001(3) -0.001(3)
C7 0.048(3) 0.041(3) 0.027(3) -0.002(3) 0.008(3) 0.014(3)
C8 0.046(4) 0.040(4) 0.023(3) 0.003(3) 0.011(3) 0.000(3)
C9 0.043(4) 0.036(3) 0.038(4) 0.008(3) 0.011(3) -0.009(3)
C10 0.037(3) 0.031(3) 0.040(4) 0.005(3) 0.011(3) -0.006(2)
C11 0.035(3) 0.029(3) 0.029(3) -0.007(2) 0.003(3) -0.002(3)
C12 0.023(3) 0.031(3) 0.031(3) 0.001(2) -0.004(3) -0.002(2)
C13 0.036(4) 0.037(3) 0.035(4) 0.010(3) 0.002(3) 0.005(3)
C14 0.038(3) 0.025(3) 0.030(3) -0.004(3) 0.008(3) -0.004(3)
C15 0.040(4) 0.031(3) 0.043(4) -0.003(3) 0.006(3) -0.010(3)
C16 0.029(3) 0.035(3) 0.031(3) -0.006(3) -0.003(3) -0.008(2)
C17 0.042(4) 0.040(4) 0.036(4) 0.003(3) -0.001(3) 0.005(3)
C18 0.033(3) 0.028(3) 0.037(4) 0.001(3) 0.004(3) 0.001(2)
C19 0.027(3) 0.060(4) 0.047(3) -0.007(4) 0.002(3) -0.002(3)
C20 0.021(3) 0.051(4) 0.037(3) -0.005(3) -0.006(3) 0.009(3)
C21 0.042(4) 0.040(3) 0.035(4) -0.005(3) 0.014(3) 0.010(3)
C22 0.046(4) 0.034(3) 0.039(4) -0.007(3) 0.014(3) 0.008(3)
C23 0.046(4) 0.043(4) 0.027(3) -0.006(3) 0.012(3) 0.002(3)
C24 0.049(3) 0.046(4) 0.022(3) -0.001(3) 0.005(3) -0.001(3)
C25 0.045(4) 0.042(3) 0.026(3) 0.007(3) 0.002(3) -0.004(3)
C26 0.060(5) 0.036(4) 0.035(4) 0.012(3) 0.018(3) -0.008(3)
C27 0.059(4) 0.030(3) 0.044(4) 0.000(3) 0.013(4) -0.019(3)
C28 0.036(4) 0.058(4) 0.052(5) 0.000(4) 0.015(3) -0.021(3)
C29 0.039(4) 0.048(4) 0.047(4) -0.012(3) -0.011(3) -0.008(3)
C30 0.056(5) 0.034(4) 0.032(4) -0.004(3) 0.000(3) -0.005(3)
C31 0.037(4) 0.029(3) 0.031(3) 0.006(3) 0.005(3) 0.012(3)
C32 0.026(3) 0.038(3) 0.030(3) 0.001(3) 0.000(3) 0.004(3)
C33 0.042(4) 0.041(4) 0.032(4) -0.007(3) -0.003(3) -0.015(3)
C34 0.029(3) 0.024(3) 0.036(3) 0.000(2) 0.001(3) -0.004(2)
C35 0.039(3) 0.031(3) 0.036(3) 0.008(3) 0.006(3) 0.003(3)
C36 0.034(3) 0.035(3) 0.024(3) 0.006(3) -0.001(3) 0.001(2)
O1W 0.041(2) 0.042(2) 0.048(3) -0.011(2) 0.019(2) -0.0057(19)
O2W 0.037(2) 0.032(2) 0.045(3) 0.0100(18) 0.016(2) 0.0070(17)
O3W 0.046(3) 0.035(2) 0.032(2) 0.0078(17) 0.0143(19) 0.0095(18)
O4W 0.066(3) 0.038(2) 0.032(2) -0.0089(19) 0.016(2) -0.014(2)
O5W 0.049(3) 0.045(3) 0.037(2) 0.014(2) 0.021(2) 0.017(2)
O6W 0.043(2) 0.039(2) 0.029(2) -0.0028(17) 0.0088(18) -0.0005(18)
O7W 0.033(2) 0.044(2) 0.036(2) -0.0113(19) 0.0054(19) -0.0061(18)
O8W 0.037(2) 0.046(3) 0.065(3) 0.017(2) 0.020(2) 0.009(2)
O9W 0.072(3) 0.042(3) 0.047(3) -0.008(2) -0.002(3) -0.001(3)
O10W 0.051(3) 0.047(3) 0.044(3) 0.008(2) -0.002(2) 0.008(2)
O11W 0.094(5) 0.100(5) 0.094(5) -0.016(4) 0.006(4) -0.021(4)
O12W 0.053(3) 0.034(2) 0.070(3) 0.000(2) 0.015(3) 0.010(2)
O13W 0.120(7) 0.134(6) 0.088(6) -0.020(5) 0.004(5) 0.038(5)
O14W 0.082(4) 0.061(3) 0.086(5) 0.005(3) 0.001(4) -0.010(3)
O15W 0.167(8) 0.136(7) 0.131(7) 0.049(6) -0.049(6) -0.110(6)
O16W 0.066(4) 0.076(4) 0.071(4) 0.003(3) 0.007(3) -0.015(3)
O17W 0.075(3) 0.078(4) 0.049(4) -0.015(3) 0.005(3) -0.032(3)
O18W 0.112(5) 0.052(3) 0.054(3) 0.012(3) -0.023(3) 0.001(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
Er1 O7 2.275(3) . ?
Er1 O5 2.283(3) . ?
Er1 O3 2.305(4) . ?
Er1 O1 2.305(4) . ?
Er1 N2 2.547(5) . ?
Er1 N4 2.568(5) . ?
Er1 N3 2.596(5) . ?
Er1 N1 2.599(4) . ?
Er2 O9 2.281(4) . ?
Er2 O11 2.290(3) . ?
Er2 O15 2.289(3) . ?
Er2 O13 2.292(3) . ?
Er2 N5 2.547(4) . ?
Er2 N7 2.554(4) . ?
Er2 N6 2.590(4) . ?
Er2 N8 2.633(5) . ?
Er3 O3W 2.317(4) . ?
Er3 O4W 2.320(4) . ?
Er3 O6W 2.323(4) . ?
Er3 O5W 2.344(4) . ?
Er3 O2W 2.358(4) . ?
Er3 O8W 2.360(4) . ?
Er3 O1W 2.360(4) . ?
Er3 O7W 2.364(4) . ?
O1 C12 1.280(6) . ?
O2 C12 1.249(7) . ?
O3 C14 1.279(7) . ?
O4 C14 1.251(7) . ?
O5 C16 1.296(6) . ?
O6 C16 1.232(6) . ?
O7 C18 1.282(7) . ?
O8 C18 1.239(7) . ?
O9 C30 1.269(8) . ?
O10 C30 1.234(8) . ?
O11 C32 1.277(7) . ?
O12 C32 1.243(7) . ?
O13 C34 1.266(7) . ?
O14 C34 1.238(7) . ?
O15 C36 1.278(6) . ?
O16 C36 1.249(7) . ?
O17 N9 1.125(8) . ?
O18 N9 1.170(10) . ?
O19 N9 1.263(10) . ?
N1 C11 1.482(7) . ?
N1 C1 1.489(7) . ?
N1 C10 1.501(7) . ?
N2 C13 1.489(7) . ?
N2 C2 1.491(7) . ?
N2 C3 1.492(7) . ?
N3 C6 1.487(8) . ?
N3 C15 1.491(7) . ?
N3 C5 1.501(7) . ?
N4 C17 1.485(8) . ?
N4 C8 1.491(8) . ?
N4 C7 1.490(7) . ?
N5 C29 1.490(8) . ?
N5 C28 1.490(8) . ?
N5 C19 1.507(7) . ?
N6 C20 1.483(7) . ?
N6 C31 1.488(8) . ?
N6 C21 1.492(7) . ?
N7 C24 1.482(7) . ?
N7 C33 1.485(7) . ?
N7 C23 1.485(7) . ?
N8 C35 1.481(7) . ?
N8 C25 1.484(8) . ?
N8 C26 1.497(7) . ?
C1 C2 1.512(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.504(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.499(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.505(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.495(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.504(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(10) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.510(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C34 1.515(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 C36 1.523(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1W H1C 0.8499 . ?
O1W H1D 0.8501 . ?
O2W H2C 0.8501 . ?
O2W H2D 0.8498 . ?
O3W H3C 0.8501 . ?
O3W H3D 0.8500 . ?
O4W H4C 0.8499 . ?
O4W H4D 0.8515 . ?
O5W H5C 0.8500 . ?
O5W H5D 0.8500 . ?
O6W H6C 0.8500 . ?
O6W H6D 0.8497 . ?
O7W H7C 0.8499 . ?
O7W H7D 0.8502 . ?
O8W H8C 0.8500 . ?
O8W H8D 0.8501 . ?
O9W H9C 0.8500 . ?
O9W H9D 0.8499 . ?
O10W H10C 0.8499 . ?
O10W H10D 0.8498 . ?
O11W H11C 0.8500 . ?
O11W H11D 0.8498 . ?
O12W H12C 0.8500 . ?
O12W H12D 0.8500 . ?
O13W H13C 0.8498 . ?
O13W H13D 0.8502 . ?
O14W H14C 0.8498 . ?
O14W H14D 0.8499 . ?
O15W H15C 0.8500 . ?
O15W H15D 0.8501 . ?
O16W H16C 0.8498 . ?
O16W H16D 0.8500 . ?
O17W H17C 0.8498 . ?
O17W H17D 0.8501 . ?
O18W H18C 0.8502 . ?
O18W H18D 0.8501 . ?

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
O7 Er1 O5 74.66(13) . . ?
O7 Er1 O3 131.15(13) . . ?
O5 Er1 O3 73.80(14) . . ?
O7 Er1 O1 74.31(14) . . ?
O5 Er1 O1 96.78(14) . . ?
O3 Er1 O1 73.48(14) . . ?
O7 Er1 N2 147.46(14) . . ?
O5 Er1 N2 137.08(13) . . ?
O3 Er1 N2 68.50(14) . . ?
O1 Er1 N2 91.62(15) . . ?
O7 Er1 N4 68.51(14) . . ?
O5 Er1 N4 93.37(15) . . ?
O3 Er1 N4 148.89(14) . . ?
O1 Er1 N4 137.13(13) . . ?
N2 Er1 N4 108.47(15) . . ?
O7 Er1 N3 121.47(15) . . ?
O5 Er1 N3 67.82(14) . . ?
O3 Er1 N3 78.26(14) . . ?
O1 Er1 N3 150.77(14) . . ?
N2 Er1 N3 84.83(15) . . ?
N4 Er1 N3 70.63(15) . . ?
O7 Er1 N1 76.43(14) . . ?
O5 Er1 N1 149.59(13) . . ?
O3 Er1 N1 120.66(15) . . ?
O1 Er1 N1 66.19(13) . . ?
N2 Er1 N1 71.04(15) . . ?
N4 Er1 N1 84.66(14) . . ?
N3 Er1 N1 137.90(14) . . ?
O9 Er2 O11 74.04(14) . . ?
O9 Er2 O15 74.60(14) . . ?
O11 Er2 O15 96.71(13) . . ?
O9 Er2 O13 132.96(14) . . ?
O11 Er2 O13 76.42(13) . . ?
O15 Er2 O13 73.45(12) . . ?
O9 Er2 N5 68.53(15) . . ?
O11 Er2 N5 92.87(16) . . ?
O15 Er2 N5 137.53(13) . . ?
O13 Er2 N5 148.79(14) . . ?
O9 Er2 N7 146.48(15) . . ?
O11 Er2 N7 139.13(13) . . ?
O15 Er2 N7 92.82(14) . . ?
O13 Er2 N7 68.46(14) . . ?
N5 Er2 N7 106.34(16) . . ?
O9 Er2 N6 120.93(15) . . ?
O11 Er2 N6 67.08(14) . . ?
O15 Er2 N6 149.88(13) . . ?
O13 Er2 N6 77.98(14) . . ?
N5 Er2 N6 70.87(15) . . ?
N7 Er2 N6 85.33(15) . . ?
O9 Er2 N8 76.02(15) . . ?
O11 Er2 N8 148.82(14) . . ?
O15 Er2 N8 66.80(14) . . ?
O13 Er2 N8 119.90(14) . . ?
N5 Er2 N8 84.15(16) . . ?
N7 Er2 N8 70.47(15) . . ?
N6 Er2 N8 138.71(15) . . ?
O3W Er3 O4W 72.96(15) . . ?
O3W Er3 O6W 144.22(14) . . ?
O4W Er3 O6W 140.92(14) . . ?
O3W Er3 O5W 139.62(14) . . ?
O4W Er3 O5W 76.38(16) . . ?
O6W Er3 O5W 73.78(14) . . ?
O3W Er3 O2W 77.96(13) . . ?
O4W Er3 O2W 80.32(15) . . ?
O6W Er3 O2W 112.62(14) . . ?
O5W Er3 O2W 71.47(14) . . ?
O3W Er3 O8W 72.57(14) . . ?
O4W Er3 O8W 115.17(17) . . ?
O6W Er3 O8W 79.45(15) . . ?
O5W Er3 O8W 146.00(14) . . ?
O2W Er3 O8W 139.82(13) . . ?
O3W Er3 O1W 80.68(15) . . ?
O4W Er3 O1W 145.79(15) . . ?
O6W Er3 O1W 70.99(14) . . ?
O5W Er3 O1W 113.62(16) . . ?
O2W Er3 O1W 73.05(14) . . ?
O8W Er3 O1W 75.71(15) . . ?
O3W Er3 O7W 114.25(14) . . ?
O4W Er3 O7W 73.13(14) . . ?
O6W Er3 O7W 77.44(13) . . ?
O5W Er3 O7W 80.29(15) . . ?
O2W Er3 O7W 144.99(13) . . ?
O8W Er3 O7W 73.68(14) . . ?
O1W Er3 O7W 139.22(14) . . ?
C12 O1 Er1 119.5(3) . . ?
C14 O3 Er1 122.7(4) . . ?
C16 O5 Er1 118.2(3) . . ?
C18 O7 Er1 123.5(4) . . ?
C30 O9 Er2 124.1(4) . . ?
C32 O11 Er2 121.8(3) . . ?
C34 O13 Er2 123.2(3) . . ?
C36 O15 Er2 117.0(3) . . ?
C11 N1 C1 108.3(4) . . ?
C11 N1 C10 107.7(4) . . ?
C1 N1 C10 108.5(4) . . ?
C11 N1 Er1 104.9(3) . . ?
C1 N1 Er1 106.0(3) . . ?
C10 N1 Er1 120.8(3) . . ?
C13 N2 C2 108.5(5) . . ?
C13 N2 C3 108.5(4) . . ?
C2 N2 C3 106.8(4) . . ?
C13 N2 Er1 106.4(3) . . ?
C2 N2 Er1 110.7(3) . . ?
C3 N2 Er1 115.7(3) . . ?
C6 N3 C15 108.2(5) . . ?
C6 N3 C5 109.0(5) . . ?
C15 N3 C5 108.2(5) . . ?
C6 N3 Er1 106.3(3) . . ?
C15 N3 Er1 102.7(3) . . ?
C5 N3 Er1 121.7(4) . . ?
C17 N4 C8 109.4(5) . . ?
C17 N4 C7 108.8(5) . . ?
C8 N4 C7 107.0(4) . . ?
C17 N4 Er1 105.1(3) . . ?
C8 N4 Er1 115.9(4) . . ?
C7 N4 Er1 110.5(3) . . ?
C29 N5 C28 109.4(5) . . ?
C29 N5 C19 109.2(5) . . ?
C28 N5 C19 106.8(5) . . ?
C29 N5 Er2 106.3(4) . . ?
C28 N5 Er2 114.9(4) . . ?
C19 N5 Er2 110.1(3) . . ?
C20 N6 C31 108.3(5) . . ?
C20 N6 C21 108.7(5) . . ?
C31 N6 C21 107.7(4) . . ?
C20 N6 Er2 106.3(3) . . ?
C31 N6 Er2 103.8(3) . . ?
C21 N6 Er2 121.4(4) . . ?
C24 N7 C33 108.9(5) . . ?
C24 N7 C23 107.2(4) . . ?
C33 N7 C23 109.0(5) . . ?
C24 N7 Er2 110.9(3) . . ?
C33 N7 Er2 106.5(3) . . ?
C23 N7 Er2 114.2(3) . . ?
C35 N8 C25 108.5(5) . . ?
C35 N8 C26 108.7(5) . . ?
C25 N8 C26 108.2(5) . . ?
C35 N8 Er2 103.7(3) . . ?
C25 N8 Er2 104.9(3) . . ?
C26 N8 Er2 122.3(4) . . ?
O17 N9 O18 129.3(12) . . ?
O17 N9 O19 116.5(10) . . ?
O18 N9 O19 114.1(8) . . ?
N1 C1 C2 111.9(5) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.7(4) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 118.0(5) . . ?
N2 C3 H3A 107.8 . . ?
C4 C3 H3A 107.8 . . ?
N2 C3 H3B 107.8 . . ?
C4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C5 115.1(5) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C4 115.4(5) . . ?
N3 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
N3 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 C7 111.4(5) . . ?
N3 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C6 111.9(4) . . ?
N4 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N4 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C9 116.2(5) . . ?
N4 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N4 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C8 114.8(5) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N1 C10 C9 116.1(5) . . ?
N1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C12 112.0(5) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 O1 123.6(5) . . ?
O2 C12 C11 118.3(5) . . ?
O1 C12 C11 118.1(5) . . ?
N2 C13 C14 114.3(5) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O4 C14 O3 124.4(6) . . ?
O4 C14 C13 117.9(6) . . ?
O3 C14 C13 117.6(5) . . ?
N3 C15 C16 114.9(5) . . ?
N3 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N3 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
O6 C16 O5 124.1(5) . . ?
O6 C16 C15 118.4(5) . . ?
O5 C16 C15 117.5(5) . . ?
N4 C17 C18 114.3(5) . . ?
N4 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N4 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O8 C18 O7 123.5(6) . . ?
O8 C18 C17 119.5(6) . . ?
O7 C18 C17 117.0(5) . . ?
C20 C19 N5 111.6(4) . . ?
C20 C19 H19A 109.3 . . ?
N5 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N5 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N6 C20 C19 111.3(5) . . ?
N6 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N6 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 C22 116.7(5) . . ?
N6 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
N6 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 114.4(5) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N7 C23 C22 117.5(5) . . ?
N7 C23 H23A 107.9 . . ?
C22 C23 H23A 107.9 . . ?
N7 C23 H23B 107.9 . . ?
C22 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
N7 C24 C25 110.7(4) . . ?
N7 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N8 C25 C24 111.1(5) . . ?
N8 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
N8 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N8 C26 C27 115.7(5) . . ?
N8 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N8 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 115.2(6) . . ?
C26 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
H27B C27 H27A 107.5 . . ?
N5 C28 C27 117.7(5) . . ?
N5 C28 H28A 107.9 . . ?
C27 C28 H28A 107.9 . . ?
N5 C28 H28B 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
N5 C29 C30 113.0(5) . . ?
N5 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N5 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O10 C30 O9 123.7(7) . . ?
O10 C30 C29 118.9(6) . . ?
O9 C30 C29 117.4(5) . . ?
N6 C31 C32 112.1(5) . . ?
N6 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N6 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O12 C32 O11 123.9(5) . . ?
O12 C32 C31 118.4(5) . . ?
O11 C32 C31 117.6(5) . . ?
N7 C33 C34 114.0(5) . . ?
N7 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N7 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O14 C34 O13 125.1(6) . . ?
O14 C34 C33 117.1(5) . . ?
O13 C34 C33 117.6(5) . . ?
N8 C35 C36 113.4(5) . . ?
N8 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N8 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O16 C36 O15 124.3(5) . . ?
O16 C36 C35 117.5(5) . . ?
O15 C36 C35 118.2(5) . . ?
Er3 O1W H1C 113.9 . . ?
Er3 O1W H1D 130.0 . . ?
H1C O1W H1D 110.9 . . ?
Er3 O2W H2C 119.6 . . ?
Er3 O2W H2D 103.4 . . ?
H2C O2W H2D 102.1 . . ?
Er3 O3W H3C 127.2 . . ?
Er3 O3W H3D 117.9 . . ?
H3C O3W H3D 109.0 . . ?
Er3 O4W H4C 124.4 . . ?
Er3 O4W H4D 126.2 . . ?
H4C O4W H4D 109.1 . . ?
Er3 O5W H5C 120.9 . . ?
Er3 O5W H5D 128.1 . . ?
H5C O5W H5D 110.1 . . ?
Er3 O6W H6C 112.9 . . ?
Er3 O6W H6D 133.0 . . ?
H6C O6W H6D 112.4 . . ?
Er3 O7W H7C 116.9 . . ?
Er3 O7W H7D 124.5 . . ?
H7C O7W H7D 111.7 . . ?
Er3 O8W H8C 116.6 . . ?
Er3 O8W H8D 124.7 . . ?
H8C O8W H8D 113.0 . . ?
H9C O9W H9D 111.3 . . ?
H10C O10W H10D 110.6 . . ?
H11C O11W H11D 112.3 . . ?
H12C O12W H12D 108.7 . . ?
H13C O13W H13D 102.5 . . ?
H14C O14W H14D 106.1 . . ?
H15C O15W H15D 113.5 . . ?
H16C O16W H16D 110.1 . . ?
H17C O17W H17D 110.0 . . ?
H18C O18W H18D 111.5 . . ?

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
O7 Er1 O1 C12 45.9(4) . . . . ?
O5 Er1 O1 C12 117.8(4) . . . . ?
O3 Er1 O1 C12 -171.3(4) . . . . ?
N2 Er1 O1 C12 -104.3(4) . . . . ?
N4 Er1 O1 C12 15.4(5) . . . . ?
N3 Er1 O1 C12 173.4(4) . . . . ?
N1 Er1 O1 C12 -35.9(4) . . . . ?
O7 Er1 O3 C14 126.9(4) . . . . ?
O5 Er1 O3 C14 178.7(4) . . . . ?
O1 Er1 O3 C14 76.3(4) . . . . ?
N2 Er1 O3 C14 -22.3(4) . . . . ?
N4 Er1 O3 C14 -112.6(5) . . . . ?
N3 Er1 O3 C14 -111.3(4) . . . . ?
N1 Er1 O3 C14 28.0(5) . . . . ?
O7 Er1 O5 C16 -170.7(4) . . . . ?
O3 Er1 O5 C16 47.0(4) . . . . ?
O1 Er1 O5 C16 117.6(4) . . . . ?
N2 Er1 O5 C16 17.8(5) . . . . ?
N4 Er1 O5 C16 -104.1(4) . . . . ?
N3 Er1 O5 C16 -36.6(4) . . . . ?
N1 Er1 O5 C16 170.7(4) . . . . ?
O5 Er1 O7 C18 77.3(4) . . . . ?
O3 Er1 O7 C18 128.8(4) . . . . ?
O1 Er1 O7 C18 179.1(5) . . . . ?
N2 Er1 O7 C18 -113.6(5) . . . . ?
N4 Er1 O7 C18 -22.6(4) . . . . ?
N3 Er1 O7 C18 26.2(5) . . . . ?
N1 Er1 O7 C18 -112.2(4) . . . . ?
O11 Er2 O9 C30 81.4(5) . . . . ?
O15 Er2 O9 C30 -176.8(5) . . . . ?
O13 Er2 O9 C30 134.5(5) . . . . ?
N5 Er2 O9 C30 -18.3(5) . . . . ?
N7 Er2 O9 C30 -105.7(5) . . . . ?
N6 Er2 O9 C30 31.4(5) . . . . ?
N8 Er2 O9 C30 -107.5(5) . . . . ?
O9 Er2 O11 C32 -164.2(4) . . . . ?
O15 Er2 O11 C32 124.0(4) . . . . ?
O13 Er2 O11 C32 52.8(4) . . . . ?
N5 Er2 O11 C32 -97.5(4) . . . . ?
N7 Er2 O11 C32 21.7(5) . . . . ?
N6 Er2 O11 C32 -29.7(4) . . . . ?
N8 Er2 O11 C32 179.1(4) . . . . ?
O9 Er2 O13 C34 125.9(4) . . . . ?
O11 Er2 O13 C34 178.2(4) . . . . ?
O15 Er2 O13 C34 76.8(4) . . . . ?
N5 Er2 O13 C34 -109.3(5) . . . . ?
N7 Er2 O13 C34 -23.1(4) . . . . ?
N6 Er2 O13 C34 -112.8(4) . . . . ?
N8 Er2 O13 C34 27.0(4) . . . . ?
O9 Er2 O15 C36 40.9(4) . . . . ?
O11 Er2 O15 C36 112.3(4) . . . . ?
O13 Er2 O15 C36 -174.1(4) . . . . ?
N5 Er2 O15 C36 10.5(5) . . . . ?
N7 Er2 O15 C36 -107.6(4) . . . . ?
N6 Er2 O15 C36 166.9(4) . . . . ?
N8 Er2 O15 C36 -40.2(4) . . . . ?
O7 Er1 N1 C11 -43.6(3) . . . . ?
O5 Er1 N1 C11 -25.2(5) . . . . ?
O3 Er1 N1 C11 86.4(3) . . . . ?
O1 Er1 N1 C11 35.0(3) . . . . ?
N2 Er1 N1 C11 135.6(4) . . . . ?
N4 Er1 N1 C11 -112.8(3) . . . . ?
N3 Er1 N1 C11 -165.9(3) . . . . ?
O7 Er1 N1 C1 -158.2(4) . . . . ?
O5 Er1 N1 C1 -139.8(3) . . . . ?
O3 Er1 N1 C1 -28.1(4) . . . . ?
O1 Er1 N1 C1 -79.6(3) . . . . ?
N2 Er1 N1 C1 21.1(3) . . . . ?
N4 Er1 N1 C1 132.7(3) . . . . ?
N3 Er1 N1 C1 79.6(4) . . . . ?
O7 Er1 N1 C10 78.0(4) . . . . ?
O5 Er1 N1 C10 96.4(4) . . . . ?
O3 Er1 N1 C10 -151.9(4) . . . . ?
O1 Er1 N1 C10 156.6(4) . . . . ?
N2 Er1 N1 C10 -102.8(4) . . . . ?
N4 Er1 N1 C10 8.9(4) . . . . ?
N3 Er1 N1 C10 -44.2(5) . . . . ?
O7 Er1 N2 C13 -107.7(4) . . . . ?
O5 Er1 N2 C13 56.7(4) . . . . ?
O3 Er1 N2 C13 26.5(3) . . . . ?
O1 Er1 N2 C13 -45.0(4) . . . . ?
N4 Er1 N2 C13 173.5(3) . . . . ?
N3 Er1 N2 C13 105.9(4) . . . . ?
N1 Er1 N2 C13 -109.1(4) . . . . ?
O7 Er1 N2 C2 10.0(5) . . . . ?
O5 Er1 N2 C2 174.5(3) . . . . ?
O3 Er1 N2 C2 144.2(4) . . . . ?
O1 Er1 N2 C2 72.7(3) . . . . ?
N4 Er1 N2 C2 -68.8(4) . . . . ?
N3 Er1 N2 C2 -136.4(4) . . . . ?
N1 Er1 N2 C2 8.6(3) . . . . ?
O7 Er1 N2 C3 131.7(4) . . . . ?
O5 Er1 N2 C3 -63.9(4) . . . . ?
O3 Er1 N2 C3 -94.1(4) . . . . ?
O1 Er1 N2 C3 -165.6(4) . . . . ?
N4 Er1 N2 C3 52.9(4) . . . . ?
N3 Er1 N2 C3 -14.7(4) . . . . ?
N1 Er1 N2 C3 130.3(4) . . . . ?
O7 Er1 N3 C6 -25.6(4) . . . . ?
O5 Er1 N3 C6 -79.8(4) . . . . ?
O3 Er1 N3 C6 -156.9(4) . . . . ?
O1 Er1 N3 C6 -142.0(4) . . . . ?
N2 Er1 N3 C6 134.0(4) . . . . ?
N4 Er1 N3 C6 22.3(3) . . . . ?
N1 Er1 N3 C6 79.9(4) . . . . ?
O7 Er1 N3 C15 88.0(4) . . . . ?
O5 Er1 N3 C15 33.8(3) . . . . ?
O3 Er1 N3 C15 -43.4(4) . . . . ?
O1 Er1 N3 C15 -28.4(5) . . . . ?
N2 Er1 N3 C15 -112.4(4) . . . . ?
N4 Er1 N3 C15 135.9(4) . . . . ?
N1 Er1 N3 C15 -166.5(3) . . . . ?
O7 Er1 N3 C5 -151.0(4) . . . . ?
O5 Er1 N3 C5 154.7(5) . . . . ?
O3 Er1 N3 C5 77.6(4) . . . . ?
O1 Er1 N3 C5 92.6(5) . . . . ?
N2 Er1 N3 C5 8.5(4) . . . . ?
N4 Er1 N3 C5 -103.1(4) . . . . ?
N1 Er1 N3 C5 -45.5(5) . . . . ?
O7 Er1 N4 C17 27.5(3) . . . . ?
O5 Er1 N4 C17 -44.5(4) . . . . ?
O3 Er1 N4 C17 -108.2(4) . . . . ?
O1 Er1 N4 C17 59.2(4) . . . . ?
N2 Er1 N4 C17 173.0(3) . . . . ?
N3 Er1 N4 C17 -109.6(4) . . . . ?
N1 Er1 N4 C17 105.0(4) . . . . ?
O7 Er1 N4 C8 -93.4(4) . . . . ?
O5 Er1 N4 C8 -165.5(4) . . . . ?
O3 Er1 N4 C8 130.8(4) . . . . ?
O1 Er1 N4 C8 -61.8(4) . . . . ?
N2 Er1 N4 C8 52.0(4) . . . . ?
N3 Er1 N4 C8 129.4(4) . . . . ?
N1 Er1 N4 C8 -15.9(4) . . . . ?
O7 Er1 N4 C7 144.7(4) . . . . ?
O5 Er1 N4 C7 72.7(4) . . . . ?
O3 Er1 N4 C7 9.0(6) . . . . ?
O1 Er1 N4 C7 176.4(3) . . . . ?
N2 Er1 N4 C7 -69.8(4) . . . . ?
N3 Er1 N4 C7 7.6(3) . . . . ?
N1 Er1 N4 C7 -137.8(4) . . . . ?
O9 Er2 N5 C29 26.2(4) . . . . ?
O11 Er2 N5 C29 -45.4(4) . . . . ?
O15 Er2 N5 C29 57.7(5) . . . . ?
O13 Er2 N5 C29 -113.6(4) . . . . ?
N7 Er2 N5 C29 171.1(4) . . . . ?
N6 Er2 N5 C29 -110.0(4) . . . . ?
N8 Er2 N5 C29 103.4(4) . . . . ?
O9 Er2 N5 C28 -95.0(4) . . . . ?
O11 Er2 N5 C28 -166.6(4) . . . . ?
O15 Er2 N5 C28 -63.4(5) . . . . ?
O13 Er2 N5 C28 125.2(4) . . . . ?
N7 Er2 N5 C28 49.9(4) . . . . ?
N6 Er2 N5 C28 128.9(5) . . . . ?
N8 Er2 N5 C28 -17.7(4) . . . . ?
O9 Er2 N5 C19 144.4(4) . . . . ?
O11 Er2 N5 C19 72.8(4) . . . . ?
O15 Er2 N5 C19 175.9(3) . . . . ?
O13 Er2 N5 C19 4.5(6) . . . . ?
N7 Er2 N5 C19 -70.7(4) . . . . ?
N6 Er2 N5 C19 8.2(4) . . . . ?
N8 Er2 N5 C19 -138.4(4) . . . . ?
O9 Er2 N6 C20 -27.0(4) . . . . ?
O11 Er2 N6 C20 -80.0(4) . . . . ?
O15 Er2 N6 C20 -141.6(3) . . . . ?
O13 Er2 N6 C20 -160.2(4) . . . . ?
N5 Er2 N6 C20 21.8(3) . . . . ?
N7 Er2 N6 C20 130.9(4) . . . . ?
N8 Er2 N6 C20 77.8(4) . . . . ?
O9 Er2 N6 C31 87.2(4) . . . . ?
O11 Er2 N6 C31 34.1(3) . . . . ?
O15 Er2 N6 C31 -27.4(5) . . . . ?
O13 Er2 N6 C31 -46.0(4) . . . . ?
N5 Er2 N6 C31 135.9(4) . . . . ?
N7 Er2 N6 C31 -115.0(4) . . . . ?
N8 Er2 N6 C31 -168.0(3) . . . . ?
O9 Er2 N6 C21 -151.7(4) . . . . ?
O11 Er2 N6 C21 155.2(4) . . . . ?
O15 Er2 N6 C21 93.7(5) . . . . ?
O13 Er2 N6 C21 75.1(4) . . . . ?
N5 Er2 N6 C21 -103.0(4) . . . . ?
N7 Er2 N6 C21 6.1(4) . . . . ?
N8 Er2 N6 C21 -46.9(5) . . . . ?
O9 Er2 N7 C24 7.5(5) . . . . ?
O11 Er2 N7 C24 177.1(3) . . . . ?
O15 Er2 N7 C24 73.5(4) . . . . ?
O13 Er2 N7 C24 144.5(4) . . . . ?
N5 Er2 N7 C24 -68.1(4) . . . . ?
N6 Er2 N7 C24 -136.6(4) . . . . ?
N8 Er2 N7 C24 9.3(3) . . . . ?
O9 Er2 N7 C33 -110.9(4) . . . . ?
O11 Er2 N7 C33 58.7(4) . . . . ?
O15 Er2 N7 C33 -44.9(4) . . . . ?
O13 Er2 N7 C33 26.1(3) . . . . ?
N5 Er2 N7 C33 173.5(4) . . . . ?
N6 Er2 N7 C33 105.0(4) . . . . ?
N8 Er2 N7 C33 -109.0(4) . . . . ?
O9 Er2 N7 C23 128.8(4) . . . . ?
O11 Er2 N7 C23 -61.6(4) . . . . ?
O15 Er2 N7 C23 -165.2(4) . . . . ?
O13 Er2 N7 C23 -94.2(4) . . . . ?
N5 Er2 N7 C23 53.2(4) . . . . ?
N6 Er2 N7 C23 -15.3(4) . . . . ?
N8 Er2 N7 C23 130.7(4) . . . . ?
O9 Er2 N8 C35 -45.3(3) . . . . ?
O11 Er2 N8 C35 -28.7(5) . . . . ?
O15 Er2 N8 C35 33.7(3) . . . . ?
O13 Er2 N8 C35 86.5(4) . . . . ?
N5 Er2 N8 C35 -114.6(4) . . . . ?
N7 Er2 N8 C35 135.8(4) . . . . ?
N6 Er2 N8 C35 -166.6(3) . . . . ?
O9 Er2 N8 C25 -159.0(4) . . . . ?
O11 Er2 N8 C25 -142.4(3) . . . . ?
O15 Er2 N8 C25 -80.0(4) . . . . ?
O13 Er2 N8 C25 -27.2(4) . . . . ?
N5 Er2 N8 C25 131.7(4) . . . . ?
N7 Er2 N8 C25 22.1(3) . . . . ?
N6 Er2 N8 C25 79.7(4) . . . . ?
O9 Er2 N8 C26 77.6(4) . . . . ?
O11 Er2 N8 C26 94.2(5) . . . . ?
O15 Er2 N8 C26 156.6(5) . . . . ?
O13 Er2 N8 C26 -150.5(4) . . . . ?
N5 Er2 N8 C26 8.3(4) . . . . ?
N7 Er2 N8 C26 -101.3(5) . . . . ?
N6 Er2 N8 C26 -43.6(5) . . . . ?
C11 N1 C1 C2 -162.4(5) . . . . ?
C10 N1 C1 C2 81.0(5) . . . . ?
Er1 N1 C1 C2 -50.3(5) . . . . ?
C13 N2 C2 C1 78.2(6) . . . . ?
C3 N2 C2 C1 -165.0(5) . . . . ?
Er1 N2 C2 C1 -38.2(5) . . . . ?
N1 C1 C2 N2 62.8(6) . . . . ?
C13 N2 C3 C4 -68.1(7) . . . . ?
C2 N2 C3 C4 175.2(5) . . . . ?
Er1 N2 C3 C4 51.4(6) . . . . ?
N2 C3 C4 C5 -87.8(7) . . . . ?
C6 N3 C5 C4 -158.7(5) . . . . ?
C15 N3 C5 C4 83.8(6) . . . . ?
Er1 N3 C5 C4 -34.5(7) . . . . ?
C3 C4 C5 N3 74.0(7) . . . . ?
C15 N3 C6 C7 -161.4(5) . . . . ?
C5 N3 C6 C7 81.2(6) . . . . ?
Er1 N3 C6 C7 -51.7(5) . . . . ?
C17 N4 C7 C6 77.3(6) . . . . ?
C8 N4 C7 C6 -164.6(5) . . . . ?
Er1 N4 C7 C6 -37.6(6) . . . . ?
N3 C6 C7 N4 63.3(6) . . . . ?
C17 N4 C8 C9 -66.5(7) . . . . ?
C7 N4 C8 C9 175.8(5) . . . . ?
Er1 N4 C8 C9 52.1(6) . . . . ?
N4 C8 C9 C10 -88.9(7) . . . . ?
C11 N1 C10 C9 84.8(6) . . . . ?
C1 N1 C10 C9 -158.1(5) . . . . ?
Er1 N1 C10 C9 -35.5(6) . . . . ?
C8 C9 C10 N1 76.1(7) . . . . ?
C1 N1 C11 C12 78.3(6) . . . . ?
C10 N1 C11 C12 -164.5(5) . . . . ?
Er1 N1 C11 C12 -34.6(5) . . . . ?
Er1 O1 C12 O2 -150.2(5) . . . . ?
Er1 O1 C12 C11 29.5(6) . . . . ?
N1 C11 C12 O2 -171.6(5) . . . . ?
N1 C11 C12 O1 8.7(7) . . . . ?
C2 N2 C13 C14 -150.7(5) . . . . ?
C3 N2 C13 C14 93.6(6) . . . . ?
Er1 N2 C13 C14 -31.5(6) . . . . ?
Er1 O3 C14 O4 -163.7(4) . . . . ?
Er1 O3 C14 C13 12.1(7) . . . . ?
N2 C13 C14 O4 -167.3(5) . . . . ?
N2 C13 C14 O3 16.6(8) . . . . ?
C6 N3 C15 C16 79.6(6) . . . . ?
C5 N3 C15 C16 -162.4(5) . . . . ?
Er1 N3 C15 C16 -32.5(6) . . . . ?
Er1 O5 C16 O6 -146.8(5) . . . . ?
Er1 O5 C16 C15 31.4(7) . . . . ?
N3 C15 C16 O6 -175.3(5) . . . . ?
N3 C15 C16 O5 6.3(8) . . . . ?
C8 N4 C17 C18 91.9(6) . . . . ?
C7 N4 C17 C18 -151.6(5) . . . . ?
Er1 N4 C17 C18 -33.2(6) . . . . ?
Er1 O7 C18 O8 -165.9(4) . . . . ?
Er1 O7 C18 C17 11.5(7) . . . . ?
N4 C17 C18 O8 -163.7(5) . . . . ?
N4 C17 C18 O7 18.8(8) . . . . ?
C29 N5 C19 C20 77.8(6) . . . . ?
C28 N5 C19 C20 -164.0(5) . . . . ?
Er2 N5 C19 C20 -38.6(6) . . . . ?
C31 N6 C20 C19 -162.6(5) . . . . ?
C21 N6 C20 C19 80.6(6) . . . . ?
Er2 N6 C20 C19 -51.6(5) . . . . ?
N5 C19 C20 N6 63.8(6) . . . . ?
C20 N6 C21 C22 -155.3(5) . . . . ?
C31 N6 C21 C22 87.6(7) . . . . ?
Er2 N6 C21 C22 -31.7(7) . . . . ?
N6 C21 C22 C23 72.6(7) . . . . ?
C24 N7 C23 C22 177.1(5) . . . . ?
C33 N7 C23 C22 -65.2(7) . . . . ?
Er2 N7 C23 C22 53.8(6) . . . . ?
C21 C22 C23 N7 -90.0(7) . . . . ?
C33 N7 C24 C25 76.7(6) . . . . ?
C23 N7 C24 C25 -165.5(5) . . . . ?
Er2 N7 C24 C25 -40.2(6) . . . . ?
C35 N8 C25 C24 -162.8(5) . . . . ?
C26 N8 C25 C24 79.5(6) . . . . ?
Er2 N8 C25 C24 -52.5(5) . . . . ?
N7 C24 C25 N8 66.2(6) . . . . ?
C35 N8 C26 C27 88.4(7) . . . . ?
C25 N8 C26 C27 -154.1(6) . . . . ?
Er2 N8 C26 C27 -32.2(7) . . . . ?
N8 C26 C27 C28 71.1(8) . . . . ?
C29 N5 C28 C27 -63.6(7) . . . . ?
C19 N5 C28 C27 178.3(6) . . . . ?
Er2 N5 C28 C27 55.9(7) . . . . ?
C26 C27 C28 N5 -89.8(7) . . . . ?
C28 N5 C29 C30 90.8(7) . . . . ?
C19 N5 C29 C30 -152.6(5) . . . . ?
Er2 N5 C29 C30 -33.8(6) . . . . ?
Er2 O9 C30 O10 -175.2(5) . . . . ?
Er2 O9 C30 C29 5.2(8) . . . . ?
N5 C29 C30 O10 -157.0(6) . . . . ?
N5 C29 C30 O9 22.6(9) . . . . ?
C20 N6 C31 C32 73.7(6) . . . . ?
C21 N6 C31 C32 -168.9(5) . . . . ?
Er2 N6 C31 C32 -39.0(6) . . . . ?
Er2 O11 C32 O12 -159.9(5) . . . . ?
Er2 O11 C32 C31 17.7(7) . . . . ?
N6 C31 C32 O12 -162.7(5) . . . . ?
N6 C31 C32 O11 19.6(8) . . . . ?
C24 N7 C33 C34 -149.6(5) . . . . ?
C23 N7 C33 C34 93.7(6) . . . . ?
Er2 N7 C33 C34 -29.9(6) . . . . ?
Er2 O13 C34 O14 -161.3(4) . . . . ?
Er2 O13 C34 C33 14.1(7) . . . . ?
N7 C33 C34 O14 -169.8(5) . . . . ?
N7 C33 C34 O13 14.3(8) . . . . ?
C25 N8 C35 C36 82.8(6) . . . . ?
C26 N8 C35 C36 -159.8(5) . . . . ?
Er2 N8 C35 C36 -28.3(5) . . . . ?
Er2 O15 C36 O16 -142.1(5) . . . . ?
Er2 O15 C36 C35 39.6(6) . . . . ?
N8 C35 C36 O16 179.7(5) . . . . ?
N8 C35 C36 O15 -1.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.71
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.090