#------------------------------------------------------------------------------
#$Date: 2016-03-31 10:01:01 +0300 (Thu, 31 Mar 2016) $
#$Revision: 180650 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224766.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_7224766
loop_
_publ_author_name
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
_publ_section_title
;
 Near-infrared luminescence and SMM behaviors of a family of dinuclear
 lanthanide 8-quinolinolate complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02656G
_journal_year                    2016
_chemical_formula_sum            'C40 H32 Ho N O6'
_chemical_formula_weight         787.60
_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
_audit_update_record
;
2016-01-20 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.96(3)
_cell_angle_beta                 98.56(3)
_cell_angle_gamma                115.21(3)
_cell_formula_units_Z            2
_cell_length_a                   10.345(2)
_cell_length_b                   11.963(2)
_cell_length_c                   15.200(3)
_cell_measurement_reflns_used    5871
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8784
_cell_measurement_theta_min      2.2323
_cell_volume                     1646.8(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       0.0232(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                5313
_reflns_number_total             5785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02656g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1646.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224766
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.352336(19) 0.371873(17) 0.398085(12) 0.01448(10) Uani 1 1 d . . .
O1 O 0.3952(3) 0.5048(3) 0.53820(18) 0.0159(6) Uani 1 1 d . . .
O2 O 0.3876(3) 0.5665(3) 0.35814(19) 0.0186(7) Uani 1 1 d . . .
O3 O 0.1461(3) 0.3384(3) 0.2889(2) 0.0196(7) Uani 1 1 d . . .
O4 O 0.2337(3) 0.1600(3) 0.3318(2) 0.0216(7) Uani 1 1 d . A .
O5 O 0.4300(3) 0.3542(3) 0.2657(2) 0.0230(7) Uani 1 1 d . A .
O6 O 0.4269(3) 0.2562(3) 0.4963(2) 0.0254(7) Uani 1 1 d . . .
H6 H 0.4524 0.2954 0.5587 0.030 Uiso 1 1 calc R . .
N1 N 0.1377(4) 0.3003(4) 0.4708(2) 0.0230(9) Uani 1 1 d . . .
C1 C 0.0126(5) 0.1945(5) 0.4419(3) 0.0350(13) Uani 1 1 d . . .
H1A H 0.0097 0.1279 0.3994 0.042 Uiso 1 1 calc R . .
C2 C -0.1157(5) 0.1774(6) 0.4719(4) 0.0443(16) Uani 1 1 d . . .
H2A H -0.2028 0.1002 0.4502 0.053 Uiso 1 1 calc R . .
C3 C -0.1142(5) 0.2712(6) 0.5318(3) 0.0379(14) Uani 1 1 d . . .
H3A H -0.2005 0.2595 0.5525 0.046 Uiso 1 1 calc R . .
C4 C 0.0135(5) 0.3858(5) 0.5636(3) 0.0273(11) Uani 1 1 d . . .
C5 C 0.0228(5) 0.4888(5) 0.6237(3) 0.0324(12) Uani 1 1 d . . .
H5A H -0.0612 0.4843 0.6444 0.039 Uiso 1 1 calc R . .
C6 C 0.1530(6) 0.5954(5) 0.6523(4) 0.0366(13) Uani 1 1 d . . .
H6A H 0.1586 0.6653 0.6928 0.044 Uiso 1 1 calc R . .
C7 C 0.2797(5) 0.6040(5) 0.6229(3) 0.0261(11) Uani 1 1 d . . .
H7A H 0.3685 0.6801 0.6434 0.031 Uiso 1 1 calc R . .
C8 C 0.2774(5) 0.5051(4) 0.5656(3) 0.0184(9) Uani 1 1 d . . .
C9 C 0.1407(5) 0.3945(4) 0.5325(3) 0.0207(10) Uani 1 1 d . . .
C10 C 0.5688(5) 0.7854(4) 0.2892(3) 0.0238(10) Uani 1 1 d . . .
H10A H 0.6207 0.7384 0.3034 0.029 Uiso 1 1 calc R . .
C11 C 0.6437(5) 0.9097(5) 0.2797(3) 0.0293(11) Uani 1 1 d . . .
H11A H 0.7467 0.9462 0.2847 0.035 Uiso 1 1 calc R . .
C12 C 0.5703(6) 0.9809(5) 0.2629(3) 0.0318(12) Uani 1 1 d . . .
H12A H 0.6227 1.0665 0.2586 0.038 Uiso 1 1 calc R . .
C13 C 0.4199(5) 0.9260(5) 0.2527(3) 0.0295(11) Uani 1 1 d . . .
H13A H 0.3691 0.9747 0.2413 0.035 Uiso 1 1 calc R . .
C14 C 0.3422(5) 0.8012(4) 0.2587(3) 0.0230(10) Uani 1 1 d . . .
H14A H 0.2385 0.7642 0.2499 0.028 Uiso 1 1 calc R . .
C15 C 0.4160(5) 0.7301(4) 0.2776(3) 0.0187(9) Uani 1 1 d . . .
C16 C 0.3353(5) 0.5960(4) 0.2874(3) 0.0186(10) Uani 1 1 d . . .
C17 C 0.2159(4) 0.5130(4) 0.2189(3) 0.0179(9) Uani 1 1 d . . .
H17A H 0.1925 0.5433 0.1669 0.022 Uiso 1 1 calc R . .
C18 C 0.1272(5) 0.3865(4) 0.2218(3) 0.0193(10) Uani 1 1 d . . .
C19 C 0.0025(5) 0.3018(4) 0.1437(3) 0.0210(10) Uani 1 1 d . . .
C20 C -0.0067(6) 0.3282(6) 0.0572(4) 0.0473(16) Uani 1 1 d . . .
H20A H 0.0666 0.4038 0.0468 0.057 Uiso 1 1 calc R . .
C21 C -0.1219(7) 0.2453(6) -0.0145(4) 0.062(2) Uani 1 1 d . . .
H21A H -0.1262 0.2637 -0.0736 0.074 Uiso 1 1 calc R . .
C22 C -0.2291(6) 0.1371(5) 0.0003(4) 0.0398(14) Uani 1 1 d . . .
H22A H -0.3096 0.0818 -0.0481 0.048 Uiso 1 1 calc R . .
C23 C -0.2200(6) 0.1090(5) 0.0847(4) 0.0364(13) Uani 1 1 d . . .
H23A H -0.2935 0.0335 0.0949 0.044 Uiso 1 1 calc R . .
C24 C -0.1039(5) 0.1905(5) 0.1551(3) 0.0298(11) Uani 1 1 d . . .
H24A H -0.0975 0.1687 0.2131 0.036 Uiso 1 1 calc R . .
C25 C 0.0376(10) -0.1034(9) 0.2832(5) 0.026(3) Uani 0.50 1 d PGU A 1
H25 H 0.1014 -0.0746 0.3417 0.031 Uiso 0.50 1 calc PR A 1
C26 C -0.0835(10) -0.2215(8) 0.2616(5) 0.028(3) Uani 0.50 1 d PGU A 1
H26 H -0.1024 -0.2735 0.3053 0.034 Uiso 0.50 1 calc PR A 1
C27 C -0.1770(7) -0.2636(6) 0.1760(6) 0.028(3) Uani 0.50 1 d PGU A 1
H27 H -0.2597 -0.3444 0.1613 0.034 Uiso 0.50 1 calc PR A 1
C28 C -0.1493(7) -0.1875(7) 0.1120(4) 0.031(3) Uani 0.50 1 d PGU A 1
H28 H -0.2132 -0.2163 0.0536 0.038 Uiso 0.50 1 calc PR A 1
C29 C -0.0283(8) -0.0693(6) 0.1336(6) 0.021(3) Uani 0.50 1 d PGU A 1
H29 H -0.0094 -0.0173 0.0899 0.026 Uiso 0.50 1 calc PR A 1
C30 C 0.0652(8) -0.0273(6) 0.2192(7) 0.024(4) Uani 0.50 1 d PGDU A 1
C31 C 0.1941(4) 0.1015(4) 0.2496(3) 0.0207(10) Uani 1 1 d D . .
C25' C 0.0314(10) -0.0832(8) 0.3095(5) 0.020(3) Uani 0.50 1 d PGU A 2
H25' H 0.0805 -0.0348 0.3692 0.024 Uiso 0.50 1 calc PR A 2
C26' C -0.0780(10) -0.2062(8) 0.2969(5) 0.027(3) Uani 0.50 1 d PGU A 2
H26' H -0.1038 -0.2418 0.3481 0.033 Uiso 0.50 1 calc PR A 2
C27' C -0.1498(8) -0.2771(5) 0.2095(6) 0.042(4) Uani 0.50 1 d PGU A 2
H27' H -0.2246 -0.3612 0.2010 0.050 Uiso 0.50 1 calc PR A 2
C28' C -0.1121(9) -0.2250(7) 0.1347(5) 0.047(3) Uani 0.50 1 d PGU A 2
H28' H -0.1611 -0.2735 0.0750 0.056 Uiso 0.50 1 calc PR A 2
C29' C -0.0026(9) -0.1021(8) 0.1472(6) 0.037(3) Uani 0.50 1 d PGU A 2
H29' H 0.0231 -0.0665 0.0960 0.044 Uiso 0.50 1 calc PR A 2
C30' C 0.0691(9) -0.0311(5) 0.2346(7) 0.018(4) Uani 0.50 1 d PGDU A 2
C32 C 0.2640(5) 0.1487(4) 0.1805(3) 0.0244(10) Uani 1 1 d . A .
H32A H 0.2298 0.0959 0.1216 0.029 Uiso 1 1 calc R . .
C33 C 0.3826(5) 0.2705(4) 0.1933(3) 0.0243(10) Uani 1 1 d D . .
C34 C 0.4705(7) 0.2909(7) 0.1221(4) 0.024(3) Uani 0.50 1 d PGDU A 1
C35 C 0.4125(6) 0.2244(7) 0.0326(5) 0.032(3) Uani 0.50 1 d PGU A 1
H35A H 0.3137 0.1607 0.0150 0.038 Uiso 0.50 1 calc PR A 1
C36 C 0.4990(8) 0.2510(7) -0.0312(3) 0.0413(16) Uani 0.50 1 d PGU A 1
H36A H 0.4594 0.2056 -0.0924 0.050 Uiso 0.50 1 calc PR A 1
C37 C 0.6436(8) 0.3442(7) -0.0054(4) 0.037(3) Uani 0.50 1 d PGU A 1
H37A H 0.7027 0.3625 -0.0490 0.044 Uiso 0.50 1 calc PR A 1
C38 C 0.7016(5) 0.4107(6) 0.0841(4) 0.035(2) Uani 0.50 1 d PGU A 1
H38A H 0.8004 0.4744 0.1017 0.042 Uiso 0.50 1 calc PR A 1
C39 C 0.6150(7) 0.3840(6) 0.1478(3) 0.026(2) Uani 0.50 1 d PGU A 1
H39A H 0.6547 0.4295 0.2090 0.031 Uiso 0.50 1 calc PR A 1
C34' C 0.4485(8) 0.3165(6) 0.1123(4) 0.023(3) Uani 0.50 1 d PGDU A 2
C35' C 0.4677(9) 0.2302(5) 0.0525(5) 0.025(3) Uani 0.50 1 d PGU A 2
H35B H 0.4424 0.1476 0.0631 0.030 Uiso 0.50 1 calc PR A 2
C36' C 0.5241(8) 0.2650(6) -0.0229(4) 0.0413(16) Uani 0.50 1 d PGU A 2
H36B H 0.5372 0.2061 -0.0638 0.050 Uiso 0.50 1 calc PR A 2
C37' C 0.5612(7) 0.3859(7) -0.0384(4) 0.031(2) Uani 0.50 1 d PGU A 2
H37B H 0.5997 0.4096 -0.0899 0.037 Uiso 0.50 1 calc PR A 2
C38' C 0.5419(7) 0.4721(5) 0.0214(4) 0.028(2) Uani 0.50 1 d PGU . 2
H38B H 0.5675 0.5556 0.0107 0.034 Uiso 0.50 1 d PR A 2
C39' C 0.4856(7) 0.4374(6) 0.0968(4) 0.023(2) Uani 0.50 1 d PGU A 2
H39B H 0.4723 0.4969 0.1381 0.027 Uiso 0.50 1 d PR A 2
C40 C 0.4417(6) 0.1433(5) 0.4826(3) 0.0308(11) Uani 1 1 d . . .
H40A H 0.4751 0.1277 0.5415 0.046 Uiso 1 1 calc R . .
H40B H 0.5134 0.1516 0.4452 0.046 Uiso 1 1 calc R . .
H40C H 0.3467 0.0726 0.4517 0.046 Uiso 1 1 calc R . .
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
O5 Ho1 O4 74.15(11) . .
O5 Ho1 O3 78.48(11) . .
O4 Ho1 O3 72.68(11) . .
O5 Ho1 O1 83.44(10) . 2_666
O4 Ho1 O1 127.20(11) . 2_666
O3 Ho1 O1 147.82(10) . 2_666
O5 Ho1 O1 145.34(10) . .
O4 Ho1 O1 139.14(10) . .
O3 Ho1 O1 115.54(10) . .
O1 Ho1 O1 68.23(11) 2_666 .
O5 Ho1 O2 79.45(11) . .
O4 Ho1 O2 138.47(10) . .
O3 Ho1 O2 71.01(11) . .
O1 Ho1 O2 79.70(10) 2_666 .
O1 Ho1 O2 76.26(10) . .
O5 Ho1 O6 108.97(11) . .
O4 Ho1 O6 70.61(11) . .
O3 Ho1 O6 138.42(11) . .
O1 Ho1 O6 72.81(11) 2_666 .
O1 Ho1 O6 82.06(10) . .
O2 Ho1 O6 149.80(11) . .
O5 Ho1 N1 145.39(11) . .
O4 Ho1 N1 79.58(12) . .
O3 Ho1 N1 72.40(11) . .
O1 Ho1 N1 130.91(11) 2_666 .
O1 Ho1 N1 66.87(11) . .
O2 Ho1 N1 107.47(12) . .
O6 Ho1 N1 82.36(12) . .
O5 Ho1 Ho1 115.33(8) . 2_666
O4 Ho1 Ho1 145.27(8) . 2_666
O3 Ho1 Ho1 140.49(8) . 2_666
O1 Ho1 Ho1 34.13(7) 2_666 2_666
O1 Ho1 Ho1 34.10(7) . 2_666
O2 Ho1 Ho1 75.44(8) . 2_666
O6 Ho1 Ho1 74.81(8) . 2_666
N1 Ho1 Ho1 99.10(9) . 2_666
C8 O1 Ho1 130.8(3) . 2_666
C8 O1 Ho1 117.3(3) . .
Ho1 O1 Ho1 111.77(11) 2_666 .
C16 O2 Ho1 133.5(3) . .
C18 O3 Ho1 134.2(3) . .
C31 O4 Ho1 132.3(3) . .
C33 O5 Ho1 134.6(3) . .
C40 O6 Ho1 134.9(3) . .
C40 O6 H6 112.6 . .
Ho1 O6 H6 112.6 . .
C1 N1 C9 118.1(4) . .
C1 N1 Ho1 127.0(3) . .
C9 N1 Ho1 113.1(3) . .
N1 C1 C2 122.6(5) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 119.6(5) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 120.5(5) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 124.0(4) . .
C5 C4 C9 119.4(4) . .
C3 C4 C9 116.6(5) . .
C6 C5 C4 119.7(4) . .
C6 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
C5 C6 C7 121.2(5) . .
C5 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C8 C7 C6 121.5(5) . .
C8 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
O1 C8 C7 124.6(4) . .
O1 C8 C9 117.5(4) . .
C7 C8 C9 117.9(4) . .
N1 C9 C8 117.3(4) . .
N1 C9 C4 122.5(4) . .
C8 C9 C4 120.2(4) . .
C11 C10 C15 119.4(4) . .
C11 C10 H10A 120.3 . .
C15 C10 H10A 120.3 . .
C12 C11 C10 120.9(5) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C13 C12 C11 119.3(5) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 121.0(4) . .
C12 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C13 C14 C15 119.9(4) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C10 119.5(4) . .
C14 C15 C16 121.2(4) . .
C10 C15 C16 119.3(4) . .
O2 C16 C17 125.2(4) . .
O2 C16 C15 116.3(4) . .
C17 C16 C15 118.4(4) . .
C16 C17 C18 123.9(4) . .
C16 C17 H17A 118.1 . .
C18 C17 H17A 118.1 . .
O3 C18 C17 123.0(4) . .
O3 C18 C19 116.4(4) . .
C17 C18 C19 120.6(4) . .
C24 C19 C20 117.6(4) . .
C24 C19 C18 119.9(4) . .
C20 C19 C18 122.3(4) . .
C19 C20 C21 120.7(5) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C22 C21 C20 119.9(6) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C21 119.9(5) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C24 119.9(5) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C19 C24 C23 121.9(5) . .
C19 C24 H24A 119.1 . .
C23 C24 H24A 119.1 . .
C26 C25 C30 120.0 . .
C26 C25 H25 120.0 . .
C30 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 C31 123.4(6) . .
C25 C30 C31 116.5(6) . .
O4 C31 C32 124.2(4) . .
O4 C31 C30 121.2(6) . .
C32 C31 C30 114.6(5) . .
O4 C31 C30' 112.8(5) . .
C32 C31 C30' 122.7(5) . .
C30 C31 C30' 9.3(7) . .
C26' C25' C30' 120.0 . .
C26' C25' H25' 120.0 . .
C30' C25' H25' 120.0 . .
C25' C26' C27' 120.0 . .
C25' C26' H26' 120.0 . .
C27' C26' H26' 120.0 . .
C28' C27' C26' 120.0 . .
C28' C27' H27' 120.0 . .
C26' C27' H27' 120.0 . .
C27' C28' C29' 120.0 . .
C27' C28' H28' 120.0 . .
C29' C28' H28' 120.0 . .
C30' C29' C28' 120.0 . .
C30' C29' H29' 120.0 . .
C28' C29' H29' 120.0 . .
C29' C30' C25' 120.0 . .
C29' C30' C31 120.7(6) . .
C25' C30' C31 119.2(6) . .
C31 C32 C33 123.8(4) . .
C31 C32 H32A 118.1 . .
C33 C32 H32A 118.1 . .
O5 C33 C32 124.4(4) . .
O5 C33 C34 118.8(4) . .
C32 C33 C34 116.0(5) . .
O5 C33 C34' 114.8(4) . .
C32 C33 C34' 120.2(5) . .
C34 C33 C34' 18.0(4) . .
C35 C34 C39 120.0 . .
C35 C34 C33 122.9(5) . .
C39 C34 C33 117.1(5) . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39A 120.0 . .
C34 C39 H39A 120.0 . .
C35' C34' C39' 120.0 . .
C35' C34' C33 117.1(5) . .
C39' C34' C33 122.9(5) . .
C36' C35' C34' 120.0 . .
C36' C35' H35B 120.0 . .
C34' C35' H35B 120.0 . .
C35' C36' C37' 120.0 . .
C35' C36' H36B 120.0 . .
C37' C36' H36B 120.0 . .
C36' C37' C38' 120.0 . .
C36' C37' H37B 120.0 . .
C38' C37' H37B 120.0 . .
C39' C38' C37' 120.0 . .
C39' C38' C38' 105.7(8) . 2_665
C37' C38' C38' 114.0(8) . 2_665
C39' C38' H38B 120.0 . .
C37' C38' H38B 120.0 . .
C38' C38' H38B 47.2 2_665 .
C38' C39' C34' 120.0 . .
C38' C39' H39B 120.0 . .
C34' C39' H39B 120.0 . .
O6 C40 H40A 109.5 . .
O6 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O6 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O5 2.294(3) .
Ho1 O4 2.304(3) .
Ho1 O3 2.350(3) .
Ho1 O1 2.356(3) 2_666
Ho1 O1 2.358(3) .
Ho1 O2 2.368(3) .
Ho1 O6 2.410(3) .
Ho1 N1 2.495(4) .
Ho1 Ho1 3.903(2) 2_666
O1 C8 1.346(5) .
O1 Ho1 2.356(3) 2_666
O2 C16 1.287(5) .
O3 C18 1.260(5) .
O4 C31 1.268(5) .
O5 C33 1.269(5) .
O6 C40 1.416(5) .
O6 H6 0.9500 .
N1 C1 1.331(6) .
N1 C9 1.362(6) .
C1 C2 1.408(7) .
C1 H1A 0.9500 .
C2 C3 1.350(8) .
C2 H2A 0.9500 .
C3 C4 1.402(7) .
C3 H3A 0.9500 .
C4 C5 1.401(7) .
C4 C9 1.431(6) .
C5 C6 1.363(7) .
C5 H5A 0.9500 .
C6 C7 1.414(6) .
C6 H6A 0.9500 .
C7 C8 1.371(6) .
C7 H7A 0.9500 .
C8 C9 1.427(6) .
C10 C11 1.392(7) .
C10 C15 1.402(6) .
C10 H10A 0.9500 .
C11 C12 1.382(7) .
C11 H11A 0.9500 .
C12 C13 1.382(7) .
C12 H12A 0.9500 .
C13 C14 1.384(7) .
C13 H13A 0.9500 .
C14 C15 1.392(6) .
C14 H14A 0.9500 .
C15 C16 1.499(6) .
C16 C17 1.384(6) .
C17 C18 1.408(6) .
C17 H17A 0.9500 .
C18 C19 1.497(6) .
C19 C24 1.371(7) .
C19 C20 1.388(7) .
C20 C21 1.391(8) .
C20 H20A 0.9500 .
C21 C22 1.371(8) .
C21 H21A 0.9500 .
C22 C23 1.365(8) .
C22 H22A 0.9500 .
C23 C24 1.381(7) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.503(6) .
C31 C32 1.403(6) .
C31 C30' 1.523(6) .
C25' C26' 1.3900 .
C25' C30' 1.3900 .
C25' H25' 0.9500 .
C26' C27' 1.3900 .
C26' H26' 0.9500 .
C27' C28' 1.3900 .
C27' H27' 0.9500 .
C28' C29' 1.3900 .
C28' H28' 0.9500 .
C29' C30' 1.3900 .
C29' H29' 0.9500 .
C32 C33 1.415(6) .
C32 H32A 0.9500 .
C33 C34 1.491(6) .
C33 C34' 1.541(5) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C34' C35' 1.3900 .
C34' C39' 1.3900 .
C35' C36' 1.3900 .
C35' H35B 0.9500 .
C36' C37' 1.3900 .
C36' H36B 0.9500 .
C37' C38' 1.3900 .
C37' H37B 0.9500 .
C38' C39' 1.3900 .
C38' C38' 1.433(11) 2_665
C38' H38B 0.9600 .
C39' H39B 0.9601 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
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
O6 H6 O2 0.95 1.90 2.685(5) 138.4 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Ho1 O1 C8 138.4(3) . .
O4 Ho1 O1 C8 -61.9(3) . .
O3 Ho1 O1 C8 30.9(3) . .
O1 Ho1 O1 C8 175.9(3) 2_666 .
O2 Ho1 O1 C8 91.7(3) . .
O6 Ho1 O1 C8 -109.5(3) . .
N1 Ho1 O1 C8 -24.5(3) . .
Ho1 Ho1 O1 C8 175.9(3) 2_666 .
O5 Ho1 O1 Ho1 -37.4(2) . 2_666
O4 Ho1 O1 Ho1 122.24(15) . 2_666
O3 Ho1 O1 Ho1 -145.01(11) . 2_666
O1 Ho1 O1 Ho1 0.0 2_666 2_666
O2 Ho1 O1 Ho1 -84.23(12) . 2_666
O6 Ho1 O1 Ho1 74.59(13) . 2_666
N1 Ho1 O1 Ho1 159.63(16) . 2_666
O5 Ho1 O2 C16 57.2(3) . .
O4 Ho1 O2 C16 6.1(4) . .
O3 Ho1 O2 C16 -24.2(3) . .
O1 Ho1 O2 C16 142.3(4) 2_666 .
O1 Ho1 O2 C16 -147.8(4) . .
O6 Ho1 O2 C16 166.9(3) . .
N1 Ho1 O2 C16 -87.8(4) . .
Ho1 Ho1 O2 C16 177.0(4) 2_666 .
O5 Ho1 O3 C18 -49.0(4) . .
O4 Ho1 O3 C18 -125.8(4) . .
O1 Ho1 O3 C18 8.1(5) 2_666 .
O1 Ho1 O3 C18 97.4(4) . .
O2 Ho1 O3 C18 33.7(4) . .
O6 Ho1 O3 C18 -154.6(3) . .
N1 Ho1 O3 C18 150.0(4) . .
Ho1 Ho1 O3 C18 67.1(4) 2_666 .
O5 Ho1 O4 C31 -28.2(4) . .
O3 Ho1 O4 C31 54.4(4) . .
O1 Ho1 O4 C31 -96.8(4) 2_666 .
O1 Ho1 O4 C31 163.6(3) . .
O2 Ho1 O4 C31 24.4(4) . .
O6 Ho1 O4 C31 -145.5(4) . .
N1 Ho1 O4 C31 129.0(4) . .
Ho1 Ho1 O4 C31 -140.0(3) 2_666 .
O4 Ho1 O5 C33 18.1(4) . .
O3 Ho1 O5 C33 -56.9(4) . .
O1 Ho1 O5 C33 149.8(4) 2_666 .
O1 Ho1 O5 C33 -175.5(4) . .
O2 Ho1 O5 C33 -129.5(4) . .
O6 Ho1 O5 C33 80.6(4) . .
N1 Ho1 O5 C33 -23.9(5) . .
Ho1 Ho1 O5 C33 162.3(4) 2_666 .
O5 Ho1 O6 C40 -35.0(4) . .
O4 Ho1 O6 C40 29.7(4) . .
O3 Ho1 O6 C40 58.9(5) . .
O1 Ho1 O6 C40 -111.6(4) 2_666 .
O1 Ho1 O6 C40 178.8(4) . .
O2 Ho1 O6 C40 -136.9(4) . .
N1 Ho1 O6 C40 111.3(4) . .
Ho1 Ho1 O6 C40 -147.1(4) 2_666 .
O5 Ho1 N1 C1 22.3(5) . .
O4 Ho1 N1 C1 -18.7(4) . .
O3 Ho1 N1 C1 56.3(4) . .
O1 Ho1 N1 C1 -149.5(4) 2_666 .
O1 Ho1 N1 C1 -174.9(4) . .
O2 Ho1 N1 C1 119.1(4) . .
O6 Ho1 N1 C1 -90.3(4) . .
Ho1 Ho1 N1 C1 -163.5(4) 2_666 .
O5 Ho1 N1 C9 -141.6(3) . .
O4 Ho1 N1 C9 177.4(3) . .
O3 Ho1 N1 C9 -107.6(3) . .
O1 Ho1 N1 C9 46.6(3) 2_666 .
O1 Ho1 N1 C9 21.3(3) . .
O2 Ho1 N1 C9 -44.8(3) . .
O6 Ho1 N1 C9 105.9(3) . .
Ho1 Ho1 N1 C9 32.7(3) 2_666 .
C9 N1 C1 C2 0.8(7) . .
Ho1 N1 C1 C2 -162.4(4) . .
N1 C1 C2 C3 0.5(9) . .
C1 C2 C3 C4 0.6(9) . .
C2 C3 C4 C5 178.2(5) . .
C2 C3 C4 C9 -2.7(7) . .
C3 C4 C5 C6 178.6(5) . .
C9 C4 C5 C6 -0.5(7) . .
C4 C5 C6 C7 -0.4(8) . .
C5 C6 C7 C8 -0.9(8) . .
Ho1 O1 C8 C7 20.8(6) 2_666 .
Ho1 O1 C8 C7 -154.2(4) . .
Ho1 O1 C8 C9 -159.3(3) 2_666 .
Ho1 O1 C8 C9 25.8(4) . .
C6 C7 C8 O1 -177.0(4) . .
C6 C7 C8 C9 3.1(7) . .
C1 N1 C9 C8 177.4(4) . .
Ho1 N1 C9 C8 -17.2(5) . .
C1 N1 C9 C4 -3.1(6) . .
Ho1 N1 C9 C4 162.3(3) . .
O1 C8 C9 N1 -4.4(6) . .
C7 C8 C9 N1 175.6(4) . .
O1 C8 C9 C4 176.1(4) . .
C7 C8 C9 C4 -3.9(6) . .
C5 C4 C9 N1 -176.8(4) . .
C3 C4 C9 N1 4.1(7) . .
C5 C4 C9 C8 2.7(6) . .
C3 C4 C9 C8 -176.4(4) . .
C15 C10 C11 C12 2.9(7) . .
C10 C11 C12 C13 -2.1(8) . .
C11 C12 C13 C14 -0.2(7) . .
C12 C13 C14 C15 1.6(7) . .
C13 C14 C15 C10 -0.9(7) . .
C13 C14 C15 C16 178.1(4) . .
C11 C10 C15 C14 -1.4(7) . .
C11 C10 C15 C16 179.7(4) . .
Ho1 O2 C16 C17 13.6(6) . .
Ho1 O2 C16 C15 -163.5(3) . .
C14 C15 C16 O2 -130.9(4) . .
C10 C15 C16 O2 48.0(6) . .
C14 C15 C16 C17 51.7(6) . .
C10 C15 C16 C17 -129.3(4) . .
O2 C16 C17 C18 5.9(7) . .
C15 C16 C17 C18 -177.0(4) . .
Ho1 O3 C18 C17 -31.3(6) . .
Ho1 O3 C18 C19 149.1(3) . .
C16 C17 C18 O3 2.3(7) . .
C16 C17 C18 C19 -178.2(4) . .
O3 C18 C19 C24 15.5(6) . .
C17 C18 C19 C24 -164.0(4) . .
O3 C18 C19 C20 -161.1(5) . .
C17 C18 C19 C20 19.3(7) . .
C24 C19 C20 C21 1.3(9) . .
C18 C19 C20 C21 178.0(6) . .
C19 C20 C21 C22 1.0(11) . .
C20 C21 C22 C23 -2.1(11) . .
C21 C22 C23 C24 0.8(9) . .
C20 C19 C24 C23 -2.6(8) . .
C18 C19 C24 C23 -179.4(5) . .
C22 C23 C24 C19 1.6(8) . .
C30 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C28 C29 C30 C31 -176.9(9) . .
C26 C25 C30 C29 0.0 . .
C26 C25 C30 C31 177.1(9) . .
Ho1 O4 C31 C32 27.9(6) . .
Ho1 O4 C31 C30 -152.3(5) . .
Ho1 O4 C31 C30' -156.8(5) . .
C29 C30 C31 O4 146.4(6) . .
C25 C30 C31 O4 -30.6(7) . .
C29 C30 C31 C32 -33.8(9) . .
C25 C30 C31 C32 149.2(5) . .
C29 C30 C31 C30' 173(5) . .
C25 C30 C31 C30' -4(4) . .
C30' C25' C26' C27' 0.0 . .
C25' C26' C27' C28' 0.0 . .
C26' C27' C28' C29' 0.0 . .
C27' C28' C29' C30' 0.0 . .
C28' C29' C30' C25' 0.0 . .
C28' C29' C30' C31 177.1(8) . .
C26' C25' C30' C29' 0.0 . .
C26' C25' C30' C31 -177.2(8) . .
O4 C31 C30' C29' 170.5(5) . .
C32 C31 C30' C29' -14.1(9) . .
C30 C31 C30' C29' 15(4) . .
O4 C31 C30' C25' -12.3(7) . .
C32 C31 C30' C25' 163.1(5) . .
C30 C31 C30' C25' -168(5) . .
O4 C31 C32 C33 -3.6(7) . .
C30 C31 C32 C33 176.6(6) . .
C30' C31 C32 C33 -178.4(6) . .
Ho1 O5 C33 C32 -7.4(7) . .
Ho1 O5 C33 C34 -176.6(4) . .
Ho1 O5 C33 C34' 163.7(4) . .
C31 C32 C33 O5 -6.8(7) . .
C31 C32 C33 C34 162.7(5) . .
C31 C32 C33 C34' -177.4(5) . .
O5 C33 C34 C35 -162.3(4) . .
C32 C33 C34 C35 27.6(7) . .
C34' C33 C34 C35 -80.5(15) . .
O5 C33 C34 C39 15.5(7) . .
C32 C33 C34 C39 -154.6(4) . .
C34' C33 C34 C39 97.4(16) . .
C39 C34 C35 C36 0.0 . .
C33 C34 C35 C36 177.8(7) . .
C34 C35 C36 C37 0.0 . .
C35 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C34 0.0 . .
C35 C34 C39 C38 0.0 . .
C33 C34 C39 C38 -177.9(7) . .
O5 C33 C34' C35' 146.5(4) . .
C32 C33 C34' C35' -42.0(6) . .
C34 C33 C34' C35' 39.4(14) . .
O5 C33 C34' C39' -34.7(7) . .
C32 C33 C34' C39' 136.8(5) . .
C34 C33 C34' C39' -141.8(17) . .
C39' C34' C35' C36' 0.0 . .
C33 C34' C35' C36' 178.8(6) . .
C34' C35' C36' C37' 0.0 . .
C35' C36' C37' C38' 0.0 . .
C36' C37' C38' C39' 0.0 . .
C36' C37' C38' C38' -126.9(9) . 2_665
C37' C38' C39' C34' 0.0 . .
C38' C38' C39' C34' 130.7(9) 2_665 .
C35' C34' C39' C38' 0.0 . .
C33 C34' C39' C38' -178.7(6) . .
