#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008937.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008937
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C45 H33 Ho2 N15 O18'
_chemical_formula_weight         1401.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.88(1)
_cell_angle_beta                 106.22(1)
_cell_angle_gamma                95.81(1)
_cell_formula_units_Z            2
_cell_length_a                   10.463(11)
_cell_length_b                   15.525(17)
_cell_length_c                   16.131(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298(2)
_cell_volume                     2438(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8371
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0804P)²+16.6184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                6381
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           2-Ho
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+16.6184P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+16.6184P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2437.6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45 H33 Ho2 N15 O18      '
_cod_database_code               7008937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.30335(4) 0.01072(2) 0.20629(2) 0.03610(13) Uani 1 d . . .
Ho2 Ho 0.32467(4) 0.43282(2) 0.70258(2) 0.03638(13) Uani 1 d . . .
N11 N 0.2406(8) -0.1585(4) 0.1550(5) 0.0440(17) Uani 1 d . . .
C12 C 0.2181(11) -0.2094(7) 0.2099(8) 0.060(3) Uani 1 d . . .
H12 H 0.2381 -0.1827 0.2697 0.072 Uiso 1 calc R . .
C13 C 0.1677(13) -0.2977(7) 0.1828(9) 0.073(3) Uani 1 d . . .
H13 H 0.1471 -0.3285 0.2228 0.088 Uiso 1 calc R . .
C14 C 0.1469(12) -0.3414(7) 0.0970(9) 0.071(3) Uani 1 d . . .
H14 H 0.1170 -0.4024 0.0779 0.086 Uiso 1 calc R . .
C15 C 0.1727(10) -0.2900(6) 0.0394(8) 0.058(3) Uani 1 d . . .
H15 H 0.1594 -0.3170 -0.0196 0.070 Uiso 1 calc R . .
C16 C 0.2183(9) -0.1988(6) 0.0692(6) 0.044(2) Uani 1 d . . .
N21 N 0.2960(7) -0.0547(4) 0.0480(5) 0.0373(15) Uani 1 d . . .
C22 C 0.2377(9) -0.1408(6) 0.0092(6) 0.0419(19) Uani 1 d . . .
C23 C 0.2025(9) -0.1721(6) -0.0836(6) 0.049(2) Uani 1 d . . .
H23 H 0.1624 -0.2309 -0.1097 0.059 Uiso 1 calc R . .
C24 C 0.2276(10) -0.1156(7) -0.1349(6) 0.056(2) Uani 1 d . . .
H24 H 0.2010 -0.1348 -0.1963 0.067 Uiso 1 calc R . .
C25 C 0.2926(10) -0.0303(7) -0.0947(6) 0.052(2) Uani 1 d . . .
H25 H 0.3141 0.0079 -0.1286 0.063 Uiso 1 calc R . .
C26 C 0.3268(9) -0.0004(5) -0.0020(6) 0.0406(19) Uani 1 d . . .
N31 N 0.4109(7) 0.1152(4) 0.1322(4) 0.0400(16) Uani 1 d . . .
C32 C 0.3971(9) 0.0903(6) 0.0435(6) 0.0409(19) Uani 1 d . . .
C33 C 0.4439(9) 0.1483(5) -0.0009(6) 0.0411(19) Uani 1 d . . .
H33 H 0.4350 0.1291 -0.0607 0.049 Uiso 1 calc R . .
C34 C 0.5031(10) 0.2335(6) 0.0424(7) 0.053(2) Uani 1 d . . .
H34 H 0.5355 0.2724 0.0129 0.063 Uiso 1 calc R . .
C35 C 0.5139(10) 0.2608(6) 0.1314(7) 0.053(2) Uani 1 d . . .
H35 H 0.5507 0.3191 0.1621 0.064 Uiso 1 calc R . .
C36 C 0.4688(10) 0.1998(6) 0.1737(6) 0.048(2) Uani 1 d . . .
H36 H 0.4790 0.2180 0.2339 0.058 Uiso 1 calc R . .
N41 N 0.0544(7) -0.0489(5) 0.1787(5) 0.0414(16) Uani 1 d . . .
C42 C -0.0154(9) -0.0985(6) 0.0985(6) 0.048(2) Uani 1 d . . .
H42 H 0.0100 -0.0894 0.0496 0.057 Uiso 1 calc R . .
C43 C -0.1259(10) -0.1637(7) 0.0860(7) 0.057(3) Uani 1 d . . .
H43 H -0.1721 -0.1987 0.0298 0.068 Uiso 1 calc R . .
C44 C -0.1644(11) -0.1750(7) 0.1582(8) 0.067(3) Uani 1 d . . .
H44 H -0.2351 -0.2197 0.1518 0.080 Uiso 1 calc R . .
C45 C -0.0996(10) -0.1210(7) 0.2389(8) 0.060(3) Uani 1 d . . .
H45 H -0.1278 -0.1263 0.2878 0.072 Uiso 1 calc R . .
C46 C 0.0099(9) -0.0578(6) 0.2472(6) 0.046(2) Uani 1 d . . .
N51 N 0.2202(8) 0.0323(5) 0.3426(5) 0.0434(17) Uani 1 d . . .
C53 C 0.0300(14) 0.0352(8) 0.3993(8) 0.071(3) Uani 1 d . . .
H53 H -0.0595 0.0140 0.3927 0.085 Uiso 1 calc R . .
C52 C 0.0881(10) 0.0037(6) 0.3326(6) 0.047(2) Uani 1 d . . .
C54 C 0.1068(14) 0.0976(8) 0.4746(7) 0.074(3) Uani 1 d . . .
H54 H 0.0687 0.1204 0.5180 0.089 Uiso 1 calc R . .
C55 C 0.2395(14) 0.1255(8) 0.4843(7) 0.070(3) Uani 1 d . . .
H55 H 0.2926 0.1667 0.5351 0.084 Uiso 1 calc R . .
C56 C 0.2955(11) 0.0921(6) 0.4180(6) 0.054(2) Uani 1 d . . .
N61 N 0.4741(8) 0.1119(5) 0.3501(5) 0.0447(17) Uani 1 d . . .
C62 C 0.4369(10) 0.1194(6) 0.4255(6) 0.048(2) Uani 1 d . . .
C63 C 0.5335(14) 0.1508(9) 0.5087(7) 0.082(4) Uani 1 d . . .
H63 H 0.5071 0.1559 0.5597 0.098 Uiso 1 calc R . .
C64 C 0.6668(14) 0.1743(9) 0.5161(8) 0.090(5) Uani 1 d . . .
H64 H 0.7313 0.1951 0.5713 0.108 Uiso 1 calc R . .
C65 C 0.7023(13) 0.1663(8) 0.4397(8) 0.078(4) Uani 1 d . . .
H65 H 0.7918 0.1814 0.4423 0.094 Uiso 1 calc R . .
C66 C 0.6042(10) 0.1357(6) 0.3593(7) 0.056(2) Uani 1 d . . .
H66 H 0.6301 0.1314 0.3082 0.06(3) Uiso 1 calc R . .
O11 O 0.2179(7) 0.1485(4) 0.2293(4) 0.0511(16) Uani 1 d . . .
N13 N 0.1500(8) 0.1485(5) 0.1502(5) 0.0465(18) Uani 1 d . . .
O12 O 0.1363(7) 0.0777(4) 0.0936(4) 0.0521(16) Uani 1 d . . .
O14 O 0.1046(8) 0.2135(5) 0.1306(5) 0.068(2) Uani 1 d . . .
O21 O 0.4420(7) -0.0694(4) 0.3147(4) 0.0522(16) Uani 1 d . . .
N23 N 0.5404(8) -0.0646(5) 0.2837(5) 0.0496(19) Uani 1 d . . .
O22 O 0.5212(6) -0.0328(4) 0.2132(4) 0.0514(15) Uani 1 d . . .
O24 O 0.6478(8) -0.0855(6) 0.3173(6) 0.085(3) Uani 1 d . . .
N71 N 0.5491(7) 0.5020(5) 0.8174(5) 0.0416(16) Uani 1 d . . .
C72 C 0.5575(9) 0.5326(6) 0.9045(6) 0.045(2) Uani 1 d . . .
H72 H 0.4807 0.5231 0.9220 0.054 Uiso 1 calc R . .
C73 C 0.6763(11) 0.5771(7) 0.9670(7) 0.061(3) Uani 1 d . . .
H73 H 0.6792 0.5972 1.0257 0.073 Uiso 1 calc R . .
C74 C 0.7886(11) 0.5913(8) 0.9422(8) 0.067(3) Uani 1 d . . .
H74 H 0.8689 0.6219 0.9836 0.080 Uiso 1 calc R . .
C75 C 0.7835(9) 0.5605(7) 0.8562(8) 0.056(2) Uani 1 d . . .
H75 H 0.8599 0.5704 0.8384 0.067 Uiso 1 calc R . .
C76 C 0.6630(9) 0.5141(6) 0.7953(6) 0.045(2) Uani 1 d . . .
N81 N 0.5262(7) 0.4442(5) 0.6440(5) 0.0421(16) Uani 1 d . . .
C82 C 0.6516(9) 0.4731(6) 0.7010(6) 0.045(2) Uani 1 d . . .
C83 C 0.7672(10) 0.4623(7) 0.6730(8) 0.058(3) Uani 1 d . . .
H83 H 0.8537 0.4825 0.7122 0.069 Uiso 1 calc R . .
C84 C 0.7477(11) 0.4216(8) 0.5870(8) 0.064(3) Uani 1 d . . .
H84 H 0.8222 0.4124 0.5678 0.077 Uiso 1 calc R . .
C85 C 0.6200(11) 0.3938(7) 0.5277(7) 0.061(3) Uani 1 d . . .
H85 H 0.6078 0.3669 0.4688 0.073 Uiso 1 calc R . .
C86 C 0.5105(10) 0.4068(6) 0.5579(6) 0.048(2) Uani 1 d . . .
N91 N 0.2722(8) 0.3908(5) 0.5369(5) 0.0493(19) Uani 1 d . . .
C92 C 0.3698(10) 0.3793(6) 0.4991(6) 0.047(2) Uani 1 d . . .
C93 C 0.3407(13) 0.3492(7) 0.4069(7) 0.065(3) Uani 1 d . . .
H93 H 0.4103 0.3424 0.3820 0.078 Uiso 1 calc R . .
C94 C 0.2089(14) 0.3300(7) 0.3539(7) 0.071(3) Uani 1 d . . .
H94 H 0.1876 0.3083 0.2931 0.086 Uiso 1 calc R . .
C95 C 0.1091(13) 0.3433(7) 0.3927(7) 0.065(3) Uani 1 d . . .
H95 H 0.0192 0.3327 0.3579 0.079 Uiso 1 calc R . .
C96 C 0.1425(11) 0.3721(7) 0.4824(7) 0.061(3) Uani 1 d . . .
H96 H 0.0734 0.3794 0.5076 0.073 Uiso 1 calc R . .
O31 O 0.4628(6) 0.3109(4) 0.7223(4) 0.0484(15) Uani 1 d . . .
N33 N 0.4402(8) 0.3005(5) 0.7937(5) 0.0485(18) Uani 1 d . . .
O32 O 0.3618(6) 0.3493(4) 0.8187(4) 0.0472(14) Uani 1 d . . .
O34 O 0.4902(8) 0.2489(5) 0.8344(5) 0.071(2) Uani 1 d . . .
O41 O 0.1868(7) 0.2746(5) 0.6427(5) 0.0640(19) Uani 1 d . . .
N43 N 0.0770(9) 0.2980(6) 0.6482(6) 0.057(2) Uani 1 d . . .
O44 O -0.0278(8) 0.2436(6) 0.6244(7) 0.091(3) Uani 1 d . . .
O42 O 0.0806(8) 0.3786(5) 0.6755(6) 0.076(2) Uani 1 d . . .
O61 O 0.2658(7) 0.5187(5) 0.8163(5) 0.067(2) Uani 1 d . . .
N63 N 0.1596(9) 0.5377(6) 0.8331(6) 0.059(2) Uani 1 d . . .
O62 O 0.0972(12) 0.4943(11) 0.8661(8) 0.139(5) Uani 1 d . . .
O64 O 0.1156(13) 0.6038(7) 0.8132(8) 0.117(4) Uani 1 d . . .
O51 O 0.3765(7) 0.5829(4) 0.6834(5) 0.0538(16) Uani 1 d . . .
O52 O 0.1648(7) 0.5320(5) 0.6338(5) 0.0638(19) Uani 1 d . . .
O54 O 0.2356(10) 0.6690(6) 0.6366(7) 0.091(3) Uani 1 d . . .
N53 N 0.2561(10) 0.5960(5) 0.6493(6) 0.056(2) Uani 1 d . . .
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ho1 O22 136.2(2) . . ?
O11 Ho1 N31 72.1(2) . . ?
O22 Ho1 N31 75.1(2) . . ?
O11 Ho1 N21 115.8(2) . . ?
O22 Ho1 N21 73.2(2) . . ?
N31 Ho1 N21 64.5(2) . . ?
O11 Ho1 O21 131.6(2) . . ?
O22 Ho1 O21 51.7(2) . . ?
N31 Ho1 O21 122.3(2) . . ?
N21 Ho1 O21 111.5(2) . . ?
O11 Ho1 N11 145.2(2) . . ?
O22 Ho1 N11 78.4(2) . . ?
N31 Ho1 N11 126.9(2) . . ?
N21 Ho1 N11 64.2(2) . . ?
O21 Ho1 N11 67.4(2) . . ?
O11 Ho1 N41 80.0(2) . . ?
O22 Ho1 N41 143.8(2) . . ?
N31 Ho1 N41 129.9(2) . . ?
N21 Ho1 N41 93.5(2) . . ?
O21 Ho1 N41 107.4(2) . . ?
N11 Ho1 N41 65.6(2) . . ?
O11 Ho1 N51 68.5(2) . . ?
O22 Ho1 N51 121.1(2) . . ?
N31 Ho1 N51 134.3(2) . . ?
N21 Ho1 N51 156.5(2) . . ?
O21 Ho1 N51 72.6(2) . . ?
N11 Ho1 N51 98.7(2) . . ?
N41 Ho1 N51 63.9(2) . . ?
O11 Ho1 O12 50.5(2) . . ?
O22 Ho1 O12 133.0(2) . . ?
N31 Ho1 O12 64.5(2) . . ?
N21 Ho1 O12 68.5(2) . . ?
O21 Ho1 O12 172.9(2) . . ?
N11 Ho1 O12 107.1(2) . . ?
N41 Ho1 O12 65.7(2) . . ?
N51 Ho1 O12 104.5(2) . . ?
O11 Ho1 N61 74.0(2) . . ?
O22 Ho1 N61 73.8(2) . . ?
N31 Ho1 N61 82.8(2) . . ?
N21 Ho1 N61 138.2(2) . . ?
O21 Ho1 N61 64.0(2) . . ?
N11 Ho1 N61 131.4(2) . . ?
N41 Ho1 N61 128.1(2) . . ?
N51 Ho1 N61 65.0(2) . . ?
O12 Ho1 N61 121.1(2) . . ?
O61 Ho2 O51 77.6(3) . . ?
O61 Ho2 O32 75.3(3) . . ?
O51 Ho2 O32 140.1(2) . . ?
O61 Ho2 O42 74.2(3) . . ?
O51 Ho2 O42 115.1(2) . . ?
O32 Ho2 O42 84.8(3) . . ?
O61 Ho2 O31 123.9(3) . . ?
O51 Ho2 O31 132.6(2) . . ?
O32 Ho2 O31 51.3(2) . . ?
O42 Ho2 O31 111.6(2) . . ?
O61 Ho2 N91 143.3(3) . . ?
O51 Ho2 N91 83.7(2) . . ?
O32 Ho2 N91 134.1(2) . . ?
O42 Ho2 N91 85.9(3) . . ?
O31 Ho2 N91 91.9(2) . . ?
O61 Ho2 N71 76.1(2) . . ?
O51 Ho2 N71 73.4(2) . . ?
O32 Ho2 N71 72.1(2) . . ?
O42 Ho2 N71 146.1(3) . . ?
O31 Ho2 N71 72.7(2) . . ?
N91 Ho2 N71 128.0(3) . . ?
O61 Ho2 N81 134.4(2) . . ?
O51 Ho2 N81 70.3(2) . . ?
O32 Ho2 N81 110.8(2) . . ?
O42 Ho2 N81 149.1(3) . . ?
O31 Ho2 N81 65.6(2) . . ?
N91 Ho2 N81 64.0(2) . . ?
N71 Ho2 N81 64.4(2) . . ?
O61 Ho2 O52 72.5(3) . . ?
O51 Ho2 O52 50.8(2) . . ?
O32 Ho2 O52 140.7(2) . . ?
O42 Ho2 O52 65.3(3) . . ?
O31 Ho2 O52 162.7(2) . . ?
N91 Ho2 O52 71.1(2) . . ?
N71 Ho2 O52 120.0(2) . . ?
N81 Ho2 O52 107.7(2) . . ?
O61 Ho2 O41 114.1(3) . . ?
O51 Ho2 O41 149.8(2) . . ?
O32 Ho2 O41 69.4(2) . . ?
O42 Ho2 O41 49.3(2) . . ?
O31 Ho2 O41 65.7(2) . . ?
N91 Ho2 O41 70.6(3) . . ?
N71 Ho2 O41 135.3(2) . . ?
N81 Ho2 O41 109.9(2) . . ?
O52 Ho2 O41 104.2(2) . . ?
C16 N11 C12 117.7(8) . . ?
C16 N11 Ho1 120.4(6) . . ?
C12 N11 Ho1 121.6(7) . . ?
N11 C12 C13 123.6(11) . . ?
C12 C13 C14 120.4(11) . . ?
C13 C14 C15 116.7(10) . . ?
C16 C15 C14 121.0(11) . . ?
N11 C16 C15 120.5(9) . . ?
N11 C16 C22 116.7(8) . . ?
C15 C16 C22 122.7(9) . . ?
C26 N21 C22 119.7(7) . . ?
C26 N21 Ho1 119.5(5) . . ?
C22 N21 Ho1 119.7(6) . . ?
N21 C22 C23 120.5(8) . . ?
N21 C22 C16 116.8(8) . . ?
C23 C22 C16 122.7(8) . . ?
C24 C23 C22 119.7(8) . . ?
C23 C24 C25 119.2(9) . . ?
C24 C25 C26 120.0(9) . . ?
N21 C26 C25 120.7(8) . . ?
N21 C26 C32 117.7(8) . . ?
C25 C26 C32 121.6(8) . . ?
C36 N31 C32 116.9(8) . . ?
C36 N31 Ho1 122.6(6) . . ?
C32 N31 Ho1 120.0(5) . . ?
N31 C32 C33 121.7(8) . . ?
N31 C32 C26 116.3(8) . . ?
C33 C32 C26 122.0(8) . . ?
C34 C33 C32 120.5(9) . . ?
C33 C34 C35 118.7(9) . . ?
C36 C35 C34 118.8(9) . . ?
N31 C36 C35 123.4(9) . . ?
C42 N41 C46 118.3(8) . . ?
C42 N41 Ho1 117.9(6) . . ?
C46 N41 Ho1 119.7(6) . . ?
N41 C42 C43 121.9(9) . . ?
C44 C43 C42 118.5(10) . . ?
C45 C44 C43 120.0(10) . . ?
C44 C45 C46 118.7(10) . . ?
N41 C46 C45 122.4(9) . . ?
N41 C46 C52 114.8(8) . . ?
C45 C46 C52 122.8(9) . . ?
C52 N51 C56 118.9(8) . . ?
C52 N51 Ho1 119.3(5) . . ?
C56 N51 Ho1 119.3(6) . . ?
C54 C53 C52 119.7(12) . . ?
N51 C52 C53 120.7(10) . . ?
N51 C52 C46 116.3(7) . . ?
C53 C52 C46 122.9(10) . . ?
C55 C54 C53 119.1(10) . . ?
C54 C55 C56 120.1(11) . . ?
N51 C56 C55 121.4(10) . . ?
N51 C56 C62 116.4(9) . . ?
C55 C56 C62 122.2(10) . . ?
C66 N61 C62 117.6(8) . . ?
C66 N61 Ho1 123.4(6) . . ?
C62 N61 Ho1 116.4(6) . . ?
N61 C62 C63 120.3(10) . . ?
N61 C62 C56 119.1(8) . . ?
C63 C62 C56 120.6(10) . . ?
C64 C63 C62 120.8(11) . . ?
C63 C64 C65 118.1(11) . . ?
C64 C65 C66 119.3(12) . . ?
N61 C66 C65 123.9(11) . . ?
N13 O11 Ho1 101.0(5) . . ?
O14 N13 O12 122.3(8) . . ?
O14 N13 O11 122.1(8) . . ?
O12 N13 O11 115.6(7) . . ?
N13 O12 Ho1 92.2(5) . . ?
N23 O21 Ho1 93.6(4) . . ?
O24 N23 O21 123.8(8) . . ?
O24 N23 O22 120.6(9) . . ?
O21 N23 O22 115.6(7) . . ?
N23 O22 Ho1 98.7(5) . . ?
C76 N71 C72 117.3(8) . . ?
C76 N71 Ho2 121.8(6) . . ?
C72 N71 Ho2 120.8(6) . . ?
N71 C72 C73 122.0(9) . . ?
C74 C73 C72 119.4(10) . . ?
C73 C74 C75 119.8(10) . . ?
C74 C75 C76 119.3(10) . . ?
N71 C76 C75 122.1(9) . . ?
N71 C76 C82 115.5(8) . . ?
C75 C76 C82 122.4(9) . . ?
C82 N81 C86 119.4(8) . . ?
C82 N81 Ho2 119.9(6) . . ?
C86 N81 Ho2 119.7(6) . . ?
N81 C82 C83 121.0(9) . . ?
N81 C82 C76 117.1(8) . . ?
C83 C82 C76 121.8(9) . . ?
C84 C83 C82 117.9(10) . . ?
C83 C84 C85 121.5(9) . . ?
C84 C85 C86 118.3(10) . . ?
N81 C86 C85 121.7(10) . . ?
N81 C86 C92 116.1(8) . . ?
C85 C86 C92 122.2(9) . . ?
C92 N91 C96 117.3(8) . . ?
C92 N91 Ho2 121.3(6) . . ?
C96 N91 Ho2 121.2(7) . . ?
N91 C92 C93 121.8(10) . . ?
N91 C92 C86 116.8(8) . . ?
C93 C92 C86 121.3(10) . . ?
C94 C93 C92 119.5(11) . . ?
C95 C94 C93 118.6(10) . . ?
C96 C95 C94 119.6(11) . . ?
C95 C96 N91 123.2(11) . . ?
N33 O31 Ho2 95.2(5) . . ?
O34 N33 O32 122.6(9) . . ?
O34 N33 O31 122.5(8) . . ?
O32 N33 O31 114.8(7) . . ?
N33 O32 Ho2 98.7(5) . . ?
N43 O41 Ho2 94.9(6) . . ?
O42 N43 O44 122.8(10) . . ?
O44 N43 O41 121.2(10) . . ?
O42 N43 O41 116.0(8) . . ?
N43 O42 Ho2 99.8(6) . . ?
N63 O61 Ho2 138.2(6) . . ?
O62 N63 O64 117.0(12) . . ?
O62 N63 O61 123.8(11) . . ?
O64 N63 O61 119.2(11) . . ?
N63 O61 Ho2 98.8(6) . . ?
N63 O62 Ho2 94.0(5) . . ?
O54 N53 O52 123.5(10) . . ?
O54 N53 O51 120.1(10) . . ?
O52 N53 O51 116.3(7) . . ?
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
Ho1 O11 2.405(6) . ?
Ho1 O22 2.421(6) . ?
Ho1 N31 2.538(7) . ?
Ho1 N21 2.541(7) . ?
Ho1 O21 2.545(6) . ?
Ho1 N11 2.558(7) . ?
Ho1 N41 2.559(7) . ?
Ho1 N51 2.560(7) . ?
Ho1 O12 2.598(6) . ?
Ho1 N61 2.605(7) . ?
Ho2 O61 2.323(6) . ?
Ho2 O51 2.435(7) . ?
Ho2 O32 2.439(6) . ?
Ho2 O42 2.495(8) . ?
Ho2 O31 2.509(6) . ?
Ho2 N91 2.514(7) . ?
Ho2 N71 2.531(7) . ?
Ho2 N81 2.544(7) . ?
Ho2 O52 2.556(7) . ?
Ho2 O41 2.580(7) . ?
N11 C16 1.351(12) . ?
N11 C12 1.345(12) . ?
C12 C13 1.358(15) . ?
C13 C14 1.369(18) . ?
C14 C15 1.396(16) . ?
C15 C16 1.392(12) . ?
C16 C22 1.480(13) . ?
N21 C26 1.345(11) . ?
N21 C22 1.363(11) . ?
C22 C23 1.412(12) . ?
C23 C24 1.369(14) . ?
C24 C25 1.373(14) . ?
C25 C26 1.408(12) . ?
C26 C32 1.471(12) . ?
N31 C36 1.349(11) . ?
N31 C32 1.372(11) . ?
C32 C33 1.383(12) . ?
C33 C34 1.365(13) . ?
C34 C35 1.386(14) . ?
C35 C36 1.386(13) . ?
N41 C42 1.335(11) . ?
N41 C46 1.338(12) . ?
C42 C43 1.399(14) . ?
C43 C44 1.369(16) . ?
C44 C45 1.356(15) . ?
C45 C46 1.390(13) . ?
C46 C52 1.481(13) . ?
N51 C52 1.363(12) . ?
N51 C56 1.361(12) . ?
C53 C54 1.382(17) . ?
C53 C52 1.412(14) . ?
C54 C55 1.368(17) . ?
C55 C56 1.400(15) . ?
C56 C62 1.462(14) . ?
N61 C66 1.333(12) . ?
N61 C62 1.365(12) . ?
C62 C63 1.399(13) . ?
C63 C64 1.371(18) . ?
C64 C65 1.370(19) . ?
C65 C66 1.374(15) . ?
O11 N13 1.276(10) . ?
N13 O14 1.216(9) . ?
N13 O12 1.256(9) . ?
O21 N23 1.265(10) . ?
N23 O24 1.209(10) . ?
N23 O22 1.296(10) . ?
N71 C76 1.341(12) . ?
N71 C72 1.370(11) . ?
C72 C73 1.379(13) . ?
C73 C74 1.354(16) . ?
C74 C75 1.363(16) . ?
C75 C76 1.389(13) . ?
C76 C82 1.501(13) . ?
N81 C82 1.349(12) . ?
N81 C86 1.356(11) . ?
C82 C83 1.419(12) . ?
C83 C84 1.359(16) . ?
C84 C85 1.379(16) . ?
C85 C86 1.383(13) . ?
C86 C92 1.480(14) . ?
N91 C92 1.338(12) . ?
N91 C96 1.362(13) . ?
C92 C93 1.407(13) . ?
C93 C94 1.372(17) . ?
C94 C95 1.372(17) . ?
C95 C96 1.363(14) . ?
O31 N33 1.273(10) . ?
N33 O34 1.199(10) . ?
N33 O32 1.268(10) . ?
O41 N43 1.261(11) . ?
N43 O44 1.232(11) . ?
N43 O42 1.238(11) . ?
O61 N63 1.265(10) . ?
N63 O62 1.186(13) . ?
N63 O64 1.227(12) . ?
O51 N53 1.279(11) . ?
O52 N53 1.242(11) . ?
O54 N53 1.218(10) . ?
