#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:25:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038942.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_7038942
loop_
_publ_author_name
'Wang, Wen-Min'
'Qiao, Wan-Zhen'
'Zhang, Hong-Xia'
'Wang, Shi-Yu'
'Nie, Yao-Yao'
'Chen, Hong-Man'
'Liu, Zhen'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures and magnetic properties of several phenoxo-O bridged dinuclear
 lanthanide complexes: Dy derivatives displaying substituent dependent
 magnetic relaxation behavior.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8182
_journal_page_last               8191
_journal_paper_doi               10.1039/c6dt00220j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C47 H35 Ho N2 O6'
_chemical_formula_weight         888.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.974(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.662(3)
_cell_length_b                   12.1691(10)
_cell_length_c                   23.026(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7525.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ccd
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37424
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0249
_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)+(0.0287P)²+11.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                7169
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00220j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7038938--7038946.cif.'
_cod_original_cell_volume        7525.8(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7038942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.229475(4) 0.107373(9) 0.010005(5) 0.02726(4) Uani 1 1 d . . .
O1 O 0.29590(6) 0.23598(14) 0.05787(8) 0.0321(4) Uani 1 1 d . . .
O2 O 0.04700(7) -0.33715(19) -0.10315(12) 0.0597(6) Uani 1 1 d . . .
O3 O 0.28365(6) 0.04783(14) -0.02432(9) 0.0343(4) Uani 1 1 d . . .
O4 O 0.18545(6) 0.00503(14) -0.08622(8) 0.0341(4) Uani 1 1 d . . .
O5 O 0.23637(6) 0.17052(15) 0.10951(8) 0.0357(4) Uani 1 1 d . . .
O6 O 0.15088(6) 0.12325(15) -0.00903(9) 0.0360(4) Uani 1 1 d . A .
N1 N 0.30461(8) 0.03291(17) 0.11080(10) 0.0343(5) Uani 1 1 d . . .
N2 N 0.22155(8) -0.09139(16) 0.04916(10) 0.0325(5) Uani 1 1 d . . .
C1 C 0.34334(10) 0.1028(2) 0.14511(14) 0.0381(6) Uani 1 1 d . . .
C2 C 0.33824(9) 0.2102(2) 0.11596(13) 0.0370(6) Uani 1 1 d . . .
C3 C 0.37787(10) 0.2813(2) 0.15168(15) 0.0480(7) Uani 1 1 d . . .
H3 H 0.3759 0.3530 0.1340 0.058 Uiso 1 1 calc R . .
C4 C 0.42100(12) 0.2502(3) 0.21360(18) 0.0640(10) Uani 1 1 d . . .
H4 H 0.4476 0.3012 0.2364 0.077 Uiso 1 1 calc R . .
C5 C 0.42588(12) 0.1481(3) 0.24224(18) 0.0637(10) Uani 1 1 d . . .
H5 H 0.4553 0.1294 0.2844 0.076 Uiso 1 1 calc R . .
C6 C 0.38710(11) 0.0724(3) 0.20858(15) 0.0495(8) Uani 1 1 d . . .
C7 C 0.38805(12) -0.0350(3) 0.23309(16) 0.0563(9) Uani 1 1 d . . .
H7 H 0.4163 -0.0585 0.2751 0.068 Uiso 1 1 calc R . .
C8 C 0.34895(11) -0.1050(2) 0.19715(15) 0.0481(8) Uani 1 1 d . . .
H8 H 0.3501 -0.1776 0.2131 0.058 Uiso 1 1 calc R . .
C9 C 0.30680(10) -0.0673(2) 0.13576(13) 0.0389(6) Uani 1 1 d . . .
C10 C 0.26159(10) -0.1341(2) 0.09763(13) 0.0376(6) Uani 1 1 d . . .
H10 H 0.2622 -0.2093 0.1091 0.045 Uiso 1 1 calc R . .
C11 C 0.17805(9) -0.1598(2) 0.01261(12) 0.0348(6) Uani 1 1 d . . .
C12 C 0.17932(10) -0.2581(2) -0.01679(13) 0.0377(6) Uani 1 1 d . . .
H12 H 0.2099 -0.2835 -0.0102 0.045 Uiso 1 1 calc R . .
C13 C 0.13617(10) -0.3203(2) -0.05594(14) 0.0415(6) Uani 1 1 d . . .
H13 H 0.1372 -0.3871 -0.0765 0.050 Uiso 1 1 calc R . .
C14 C 0.09205(10) -0.2836(2) -0.06446(15) 0.0444(7) Uani 1 1 d . . .
C15 C 0.09111(10) -0.1868(2) -0.03308(15) 0.0445(7) Uani 1 1 d . . .
H15 H 0.0609 -0.1631 -0.0377 0.053 Uiso 1 1 calc R . .
C16 C 0.13358(11) -0.1250(2) 0.00456(14) 0.0409(6) Uani 1 1 d . . .
H16 H 0.1324 -0.0583 0.0251 0.049 Uiso 1 1 calc R . .
C17 C 0.04523(14) -0.4259(3) -0.1450(2) 0.0746(12) Uani 1 1 d . . .
H17A H 0.0569 -0.4004 -0.1745 0.112 Uiso 1 1 calc R . .
H17B H 0.0109 -0.4524 -0.1734 0.112 Uiso 1 1 calc R . .
H17C H 0.0667 -0.4857 -0.1157 0.112 Uiso 1 1 calc R . .
C18 C 0.36966(10) 0.0409(3) -0.02517(15) 0.0472(7) Uani 1 1 d . . .
H18 H 0.3670 0.0906 0.0046 0.057 Uiso 1 1 calc R . .
C19 C 0.41480(12) 0.0296(3) -0.02104(19) 0.0627(9) Uani 1 1 d . . .
H19 H 0.4429 0.0710 0.0116 0.075 Uiso 1 1 calc R . .
C20 C 0.41875(13) -0.0420(3) -0.0646(2) 0.0664(10) Uani 1 1 d . . .
H20 H 0.4494 -0.0490 -0.0624 0.080 Uiso 1 1 calc R . .
C21 C 0.37842(13) -0.1026(3) -0.11077(18) 0.0567(8) Uani 1 1 d . . .
H21 H 0.3812 -0.1518 -0.1406 0.068 Uiso 1 1 calc R . .
C22 C 0.33347(11) -0.0928(2) -0.11432(15) 0.0427(6) Uani 1 1 d . . .
H22 H 0.3058 -0.1365 -0.1458 0.051 Uiso 1 1 calc R . .
C23 C 0.32863(10) -0.0190(2) -0.07180(13) 0.0376(6) Uani 1 1 d . . .
C24 C 0.28057(9) -0.00310(19) -0.07431(12) 0.0306(5) Uani 1 1 d . . .
C25 C 0.23581(9) -0.0445(2) -0.12907(12) 0.0322(5) Uani 1 1 d . . .
H25 H 0.2363 -0.0792 -0.1657 0.039 Uiso 1 1 calc R . .
C26 C 0.19071(9) -0.03753(19) -0.13251(11) 0.0291(5) Uani 1 1 d . . .
C27 C 0.14445(10) -0.0852(2) -0.19189(13) 0.0336(6) Uani 1 1 d . . .
C28 C 0.13804(11) -0.1014(2) -0.25592(14) 0.0457(7) Uani 1 1 d . . .
H28 H 0.1638 -0.0815 -0.2634 0.055 Uiso 1 1 calc R . .
C29 C 0.09416(13) -0.1467(3) -0.30884(16) 0.0614(10) Uani 1 1 d . . .
H29 H 0.0896 -0.1545 -0.3529 0.074 Uiso 1 1 calc R . .
C30 C 0.05768(13) -0.1800(3) -0.29870(18) 0.0686(11) Uani 1 1 d . . .
H30 H 0.0280 -0.2119 -0.3351 0.082 Uiso 1 1 calc R . .
C31 C 0.06428(12) -0.1670(3) -0.23464(19) 0.0649(10) Uani 1 1 d . . .
H31 H 0.0393 -0.1919 -0.2267 0.078 Uiso 1 1 calc R . .
C32 C 0.10708(11) -0.1178(2) -0.18196(16) 0.0479(7) Uani 1 1 d . . .
H32 H 0.1106 -0.1066 -0.1388 0.057 Uiso 1 1 calc R . .
C33 C 0.28543(12) 0.2779(2) 0.23145(14) 0.0474(7) Uani 1 1 d . . .
H33 H 0.3031 0.2264 0.2212 0.057 Uiso 1 1 calc R . .
C34 C 0.31128(14) 0.3471(3) 0.28790(16) 0.0602(9) Uani 1 1 d . . .
H34 H 0.3464 0.3406 0.3169 0.072 Uiso 1 1 calc R . .
C35 C 0.28634(15) 0.4245(3) 0.30185(16) 0.0608(9) Uani 1 1 d . . .
H35 H 0.3042 0.4725 0.3398 0.073 Uiso 1 1 calc R . .
C36 C 0.23584(15) 0.4323(3) 0.26105(16) 0.0601(9) Uani 1 1 d . . .
H36 H 0.2187 0.4866 0.2704 0.072 Uiso 1 1 calc R . .
C37 C 0.20923(13) 0.3614(3) 0.20579(15) 0.0511(8) Uani 1 1 d . . .
H37 H 0.1739 0.3658 0.1786 0.061 Uiso 1 1 calc R . .
C38 C 0.23424(11) 0.2839(2) 0.19035(13) 0.0398(6) Uani 1 1 d . . .
C39 C 0.20829(10) 0.2153(2) 0.12612(13) 0.0345(6) Uani 1 1 d . . .
C40 C 0.15636(10) 0.2052(2) 0.08714(14) 0.0440(7) Uani 1 1 d . A .
H40 H 0.1380 0.2307 0.1063 0.053 Uiso 1 1 calc R . .
C41 C 0.13029(9) 0.1598(2) 0.02187(13) 0.0357(6) Uani 1 1 d D . .
C42 C 0.07429(13) 0.1568(3) -0.0196(2) 0.0373(9) Uani 0.75 1 d PDU A 1
C43 C 0.04492(14) 0.2086(3) 0.0010(2) 0.0464(9) Uani 0.75 1 d PU A 1
H43 H 0.0601 0.2498 0.0423 0.056 Uiso 0.75 1 calc PR A 1
C44 C -0.00637(16) 0.1994(4) -0.0390(3) 0.0628(11) Uani 0.75 1 d PU A 1
H44 H -0.0262 0.2356 -0.0251 0.075 Uiso 0.75 1 calc PR A 1
C45 C -0.02843(17) 0.1409(5) -0.0966(3) 0.0726(14) Uani 0.75 1 d PU A 1
H45 H -0.0637 0.1368 -0.1230 0.087 Uiso 0.75 1 calc PR A 1
C46 C -0.00051(16) 0.0840(4) -0.1199(3) 0.0614(12) Uani 0.75 1 d PU A 1
H46 H -0.0164 0.0409 -0.1604 0.074 Uiso 0.75 1 calc PR A 1
C47 C 0.05097(14) 0.0948(3) -0.0802(2) 0.0447(9) Uani 0.75 1 d PU A 1
H47 H 0.0708 0.0595 -0.0944 0.054 Uiso 0.75 1 calc PR A 1
C42' C 0.0753(2) 0.1306(8) -0.0104(5) 0.046(3) Uani 0.25 1 d PGDU A 2
C43' C 0.0539(3) 0.0882(8) 0.0242(4) 0.051(2) Uani 0.25 1 d PGU A 2
H43' H 0.0743 0.0693 0.0712 0.061 Uiso 0.25 1 calc PR A 2
C44' C 0.0026(3) 0.0735(8) -0.0101(5) 0.063(3) Uani 0.25 1 d PGU . 2
H44' H -0.0092 0.1193 0.0147 0.076 Uiso 0.25 1 calc PR A 2
C45' C -0.0272(2) 0.1011(9) -0.0789(5) 0.069(3) Uani 0.25 1 d PGU A 2
H45' H -0.0622 0.0910 -0.1023 0.083 Uiso 0.25 1 calc PR A 2
C46' C -0.0058(3) 0.1435(9) -0.1135(4) 0.070(3) Uani 0.25 1 d PGU A 2
H46' H -0.0262 0.1623 -0.1606 0.084 Uiso 0.25 1 calc PR A 2
C47' C 0.0455(3) 0.1582(9) -0.0793(5) 0.059(2) Uani 0.25 1 d PGU A 2
H47' H 0.0601 0.1871 -0.1029 0.071 Uiso 0.25 1 calc PR A 2
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'
Ho Ho -0.2175 4.6783 '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'
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
O4 Ho1 O6 79.40(6) . .
O4 Ho1 O5 146.85(6) . .
O6 Ho1 O5 71.67(6) . .
O4 Ho1 O1 88.78(6) . 7
O6 Ho1 O1 81.29(6) . 7
O5 Ho1 O1 102.20(6) . 7
O4 Ho1 O3 71.48(6) . .
O6 Ho1 O3 150.70(6) . .
O5 Ho1 O3 137.04(6) . .
O1 Ho1 O3 94.63(6) 7 .
O4 Ho1 O1 138.74(6) . .
O6 Ho1 O1 129.63(6) . .
O5 Ho1 O1 74.07(6) . .
O1 Ho1 O1 71.15(6) 7 .
O3 Ho1 O1 74.60(6) . .
O4 Ho1 N1 120.55(7) . .
O6 Ho1 N1 128.45(7) . .
O5 Ho1 N1 69.53(7) . .
O1 Ho1 N1 139.15(6) 7 .
O3 Ho1 N1 71.92(7) . .
O1 Ho1 N1 68.12(6) . .
O4 Ho1 N2 73.12(6) . .
O6 Ho1 N2 81.53(7) . .
O5 Ho1 N2 86.69(6) . .
O1 Ho1 N2 157.02(6) 7 .
O3 Ho1 N2 92.91(6) . .
O1 Ho1 N2 131.83(6) . .
N1 Ho1 N2 63.79(7) . .
O4 Ho1 Ho1 117.01(5) . 7
O6 Ho1 Ho1 107.72(5) . 7
O5 Ho1 Ho1 87.59(5) . 7
O1 Ho1 Ho1 36.02(4) 7 7
O3 Ho1 Ho1 83.34(4) . 7
O1 Ho1 Ho1 35.13(4) . 7
N1 Ho1 Ho1 103.20(5) . 7
N2 Ho1 Ho1 166.95(5) . 7
C2 O1 Ho1 132.29(16) . 7
C2 O1 Ho1 118.84(15) . .
Ho1 O1 Ho1 108.85(6) 7 .
C14 O2 C17 116.7(3) . .
C24 O3 Ho1 137.61(16) . .
C26 O4 Ho1 139.21(16) . .
C39 O5 Ho1 136.95(16) . .
C41 O6 Ho1 138.34(16) . .
C9 N1 C1 120.0(2) . .
C9 N1 Ho1 123.25(17) . .
C1 N1 Ho1 116.48(16) . .
C10 N2 C11 118.4(2) . .
C10 N2 Ho1 116.25(18) . .
C11 N2 Ho1 124.41(15) . .
N1 C1 C6 121.5(3) . .
N1 C1 C2 117.1(2) . .
C6 C1 C2 121.3(2) . .
O1 C2 C3 124.2(2) . .
O1 C2 C1 119.1(2) . .
C3 C2 C1 116.7(2) . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 122.1(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 119.1(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 124.1(3) . .
C5 C6 C1 119.2(3) . .
C7 C6 C1 116.7(3) . .
C8 C7 C6 120.9(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 118.6(3) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
N1 C9 C8 122.3(3) . .
N1 C9 C10 115.9(2) . .
C8 C9 C10 121.7(3) . .
N2 C10 C9 120.1(2) . .
N2 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C16 C11 C12 119.2(2) . .
C16 C11 N2 119.4(2) . .
C12 C11 N2 121.3(2) . .
C11 C12 C13 120.8(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 O2 124.2(3) . .
C13 C14 C15 119.9(3) . .
O2 C14 C15 115.8(3) . .
C16 C15 C14 120.5(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C11 120.2(3) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 120.9(3) . .
C23 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 119.9(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C18 C23 C22 118.6(3) . .
C18 C23 C24 118.7(2) . .
C22 C23 C24 122.7(2) . .
O3 C24 C25 123.3(2) . .
O3 C24 C23 116.0(2) . .
C25 C24 C23 120.6(2) . .
C26 C25 C24 123.3(2) . .
C26 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
O4 C26 C25 124.3(2) . .
O4 C26 C27 115.1(2) . .
C25 C26 C27 120.5(2) . .
C32 C27 C28 118.6(3) . .
C32 C27 C26 118.2(2) . .
C28 C27 C26 123.2(3) . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 121.0(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.2(3) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 C32 120.5(4) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C27 C32 C31 120.4(3) . .
C27 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C38 C33 C34 120.3(3) . .
C38 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 120.4(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 120.5(3) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C36 C37 C38 120.1(3) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C33 C38 C37 118.7(3) . .
C33 C38 C39 118.4(3) . .
C37 C38 C39 122.5(3) . .
O5 C39 C40 123.0(2) . .
O5 C39 C38 115.5(2) . .
C40 C39 C38 121.5(2) . .
C41 C40 C39 123.5(2) . .
C41 C40 H40 118.3 . .
C39 C40 H40 118.3 . .
O6 C41 C40 123.8(2) . .
O6 C41 C42 114.6(3) . .
C40 C41 C42 121.5(3) . .
O6 C41 C42' 115.8(4) . .
C40 C41 C42' 119.3(4) . .
C42 C41 C42' 14.2(4) . .
C43 C42 C47 119.1(3) . .
C43 C42 C41 123.0(4) . .
C47 C42 C41 117.9(4) . .
C44 C43 C42 119.6(4) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 121.2(5) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 122.0(4) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C47 C46 C45 116.7(5) . .
C47 C46 H46 121.6 . .
C45 C46 H46 121.6 . .
C46 C47 C42 121.4(4) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
C43' C42' C47' 120.0 . .
C43' C42' C41 125.6(6) . .
C47' C42' C41 114.2(6) . .
C42' C43' C44' 120.0 . .
C42' C43' H43' 120.0 . .
C44' C43' H43' 120.0 . .
C43' C44' C45' 120.0 . .
C43' C44' C44' 102.3(10) . 5
C45' C44' C44' 114.6(10) . 5
C43' C44' H44' 106.3 . .
C45' C44' H44' 106.3 . .
C44' C44' H44' 106.3 5 .
C46' C45' C44' 120.0 . .
C46' C45' H45' 120.0 . .
C44' C45' H45' 120.0 . .
C45' C46' C47' 120.0 . .
C45' C46' H46' 120.0 . .
C47' C46' H46' 120.0 . .
C46' C47' C42' 120.0 . .
C46' C47' H47' 120.0 . .
C42' C47' H47' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.2654(16) .
Ho1 O6 2.2950(17) .
Ho1 O5 2.3147(17) .
Ho1 O1 2.3221(17) 7
Ho1 O3 2.3510(17) .
Ho1 O1 2.3733(17) .
Ho1 N1 2.453(2) .
Ho1 N2 2.639(2) .
Ho1 Ho1 3.8191(3) 7
O1 C2 1.336(3) .
O1 Ho1 2.3221(17) 7
O2 C14 1.381(3) .
O2 C17 1.428(5) .
O3 C24 1.265(3) .
O4 C26 1.273(3) .
O5 C39 1.263(3) .
O6 C41 1.273(3) .
N1 C9 1.334(3) .
N1 C1 1.351(3) .
N2 C10 1.275(3) .
N2 C11 1.439(3) .
C1 C6 1.431(4) .
C1 C2 1.438(4) .
C2 C3 1.381(4) .
C3 C4 1.407(4) .
C3 H3 0.9500 .
C4 C5 1.376(5) .
C4 H4 0.9500 .
C5 C6 1.396(4) .
C5 H5 0.9500 .
C6 C7 1.417(4) .
C7 C8 1.363(4) .
C7 H7 0.9500 .
C8 C9 1.411(4) .
C8 H8 0.9500 .
C9 C10 1.466(4) .
C10 H10 0.9500 .
C11 C16 1.386(4) .
C11 C12 1.386(4) .
C12 C13 1.395(4) .
C12 H12 0.9500 .
C13 C14 1.378(4) .
C13 H13 0.9500 .
C14 C15 1.391(4) .
C15 C16 1.375(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.376(4) .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 C20 1.383(5) .
C19 H19 0.9500 .
C20 C21 1.367(5) .
C20 H20 0.9500 .
C21 C22 1.387(4) .
C21 H21 0.9500 .
C22 C23 1.396(4) .
C22 H22 0.9500 .
C23 C24 1.505(4) .
C24 C25 1.400(3) .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 C27 1.493(3) .
C27 C32 1.377(4) .
C27 C28 1.392(4) .
C28 C29 1.388(4) .
C28 H28 0.9500 .
C29 C30 1.356(5) .
C29 H29 0.9500 .
C30 C31 1.385(5) .
C30 H30 0.9500 .
C31 C32 1.387(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.380(4) .
C33 C34 1.393(4) .
C33 H33 0.9500 .
C34 C35 1.372(5) .
C34 H34 0.9500 .
C35 C36 1.363(5) .
C35 H35 0.9500 .
C36 C37 1.392(4) .
C36 H36 0.9500 .
C37 C38 1.393(4) .
C37 H37 0.9500 .
C38 C39 1.507(4) .
C39 C40 1.401(4) .
C40 C41 1.390(4) .
C40 H40 0.9500 .
C41 C42 1.505(4) .
C41 C42' 1.529(6) .
C42 C43 1.399(6) .
C42 C47 1.403(6) .
C43 C44 1.383(6) .
C43 H43 0.9500 .
C44 C45 1.332(8) .
C44 H44 0.9500 .
C45 C46 1.432(8) .
C45 H45 0.9500 .
C46 C47 1.390(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C42' C43' 1.3900 .
C42' C47' 1.3900 .
C43' C44' 1.3900 .
C43' H43' 0.9500 .
C44' C45' 1.3900 .
C44' C44' 1.877(18) 5
C44' H44' 1.0000 .
C45' C46' 1.3900 .
C45' H45' 0.9500 .
C46' C47' 1.3900 .
C46' H46' 0.9500 .
C47' H47' 0.9500 .
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
O4 Ho1 O1 C2 -116.60(18) . .
O6 Ho1 O1 C2 117.82(18) . .
O5 Ho1 O1 C2 69.20(18) . .
O1 Ho1 O1 C2 178.4(2) 7 .
O3 Ho1 O1 C2 -81.04(18) . .
N1 Ho1 O1 C2 -4.70(17) . .
N2 Ho1 O1 C2 -1.2(2) . .
Ho1 Ho1 O1 C2 178.4(2) 7 .
O4 Ho1 O1 Ho1 64.96(11) . 7
O6 Ho1 O1 Ho1 -60.63(10) . 7
O5 Ho1 O1 Ho1 -109.24(8) . 7
O1 Ho1 O1 Ho1 0.0 7 7
O3 Ho1 O1 Ho1 100.52(8) . 7
N1 Ho1 O1 Ho1 176.86(9) . 7
N2 Ho1 O1 Ho1 -179.61(7) . 7
O4 Ho1 O3 C24 5.9(2) . .
O6 Ho1 O3 C24 -0.8(3) . .
O5 Ho1 O3 C24 165.3(2) . .
O1 Ho1 O3 C24 -81.3(2) 7 .
O1 Ho1 O3 C24 -150.2(2) . .
N1 Ho1 O3 C24 138.2(2) . .
N2 Ho1 O3 C24 77.0(2) . .
Ho1 Ho1 O3 C24 -115.5(2) 7 .
O6 Ho1 O4 C26 166.0(2) . .
O5 Ho1 O4 C26 -164.7(2) . .
O1 Ho1 O4 C26 84.6(2) 7 .
O3 Ho1 O4 C26 -10.7(2) . .
O1 Ho1 O4 C26 25.6(3) . .
N1 Ho1 O4 C26 -65.4(2) . .
N2 Ho1 O4 C26 -109.8(2) . .
Ho1 Ho1 O4 C26 61.4(2) 7 .
O4 Ho1 O5 C39 -48.9(3) . .
O6 Ho1 O5 C39 -18.4(2) . .
O1 Ho1 O5 C39 58.0(2) 7 .
O3 Ho1 O5 C39 168.7(2) . .
O1 Ho1 O5 C39 124.1(2) . .
N1 Ho1 O5 C39 -163.8(3) . .
N2 Ho1 O5 C39 -100.6(2) . .
Ho1 Ho1 O5 C39 91.2(2) 7 .
O4 Ho1 O6 C41 170.4(3) . .
O5 Ho1 O6 C41 6.8(2) . .
O1 Ho1 O6 C41 -99.2(3) 7 .
O3 Ho1 O6 C41 176.9(2) . .
O1 Ho1 O6 C41 -42.6(3) . .
N1 Ho1 O6 C41 49.6(3) . .
N2 Ho1 O6 C41 96.1(3) . .
Ho1 Ho1 O6 C41 -74.4(3) 7 .
O4 Ho1 N1 C9 -46.6(2) . .
O6 Ho1 N1 C9 54.7(2) . .
O5 Ho1 N1 C9 98.3(2) . .
O1 Ho1 N1 C9 -176.73(18) 7 .
O3 Ho1 N1 C9 -101.1(2) . .
O1 Ho1 N1 C9 178.7(2) . .
N2 Ho1 N1 C9 1.7(2) . .
Ho1 Ho1 N1 C9 -179.4(2) 7 .
O4 Ho1 N1 C1 139.85(18) . .
O6 Ho1 N1 C1 -118.84(19) . .
O5 Ho1 N1 C1 -75.32(19) . .
O1 Ho1 N1 C1 9.7(2) 7 .
O3 Ho1 N1 C1 85.4(2) . .
O1 Ho1 N1 C1 5.14(18) . .
N2 Ho1 N1 C1 -171.9(2) . .
Ho1 Ho1 N1 C1 7.0(2) 7 .
O4 Ho1 N2 C10 131.8(2) . .
O6 Ho1 N2 C10 -146.77(19) . .
O5 Ho1 N2 C10 -74.82(19) . .
O1 Ho1 N2 C10 171.24(18) 7 .
O3 Ho1 N2 C10 62.16(19) . .
O1 Ho1 N2 C10 -9.7(2) . .
N1 Ho1 N2 C10 -6.05(18) . .
Ho1 Ho1 N2 C10 -10.7(4) 7 .
O4 Ho1 N2 C11 -37.21(18) . .
O6 Ho1 N2 C11 44.21(19) . .
O5 Ho1 N2 C11 116.16(19) . .
O1 Ho1 N2 C11 2.2(3) 7 .
O3 Ho1 N2 C11 -106.86(19) . .
O1 Ho1 N2 C11 -178.71(17) . .
N1 Ho1 N2 C11 -175.1(2) . .
Ho1 Ho1 N2 C11 -179.70(15) 7 .
C9 N1 C1 C6 -0.5(4) . .
Ho1 N1 C1 C6 173.3(2) . .
C9 N1 C1 C2 -179.0(3) . .
Ho1 N1 C1 C2 -5.2(3) . .
Ho1 O1 C2 C3 3.6(4) 7 .
Ho1 O1 C2 C3 -174.4(2) . .
Ho1 O1 C2 C1 -177.99(18) 7 .
Ho1 O1 C2 C1 4.0(3) . .
N1 C1 C2 O1 1.0(4) . .
C6 C1 C2 O1 -177.6(3) . .
N1 C1 C2 C3 179.5(3) . .
C6 C1 C2 C3 1.0(4) . .
O1 C2 C3 C4 178.3(3) . .
C1 C2 C3 C4 -0.1(5) . .
C2 C3 C4 C5 -0.7(6) . .
C3 C4 C5 C6 0.7(6) . .
C4 C5 C6 C7 179.8(4) . .
C4 C5 C6 C1 0.1(6) . .
N1 C1 C6 C5 -179.4(3) . .
C2 C1 C6 C5 -1.0(5) . .
N1 C1 C6 C7 0.8(5) . .
C2 C1 C6 C7 179.3(3) . .
C5 C6 C7 C8 -179.4(4) . .
C1 C6 C7 C8 0.3(5) . .
C6 C7 C8 C9 -1.7(5) . .
C1 N1 C9 C8 -1.0(4) . .
Ho1 N1 C9 C8 -174.4(2) . .
C1 N1 C9 C10 175.6(2) . .
Ho1 N1 C9 C10 2.3(3) . .
C7 C8 C9 N1 2.1(5) . .
C7 C8 C9 C10 -174.3(3) . .
C11 N2 C10 C9 179.6(2) . .
Ho1 N2 C10 C9 9.9(3) . .
N1 C9 C10 N2 -8.4(4) . .
C8 C9 C10 N2 168.2(3) . .
C10 N2 C11 C16 128.5(3) . .
Ho1 N2 C11 C16 -62.7(3) . .
C10 N2 C11 C12 -53.8(3) . .
Ho1 N2 C11 C12 115.0(2) . .
C16 C11 C12 C13 2.0(4) . .
N2 C11 C12 C13 -175.7(2) . .
C11 C12 C13 C14 -0.9(4) . .
C12 C13 C14 O2 178.6(3) . .
C12 C13 C14 C15 -1.2(4) . .
C17 O2 C14 C13 -10.2(4) . .
C17 O2 C14 C15 169.7(3) . .
C13 C14 C15 C16 2.3(4) . .
O2 C14 C15 C16 -177.6(3) . .
C14 C15 C16 C11 -1.1(4) . .
C12 C11 C16 C15 -1.0(4) . .
N2 C11 C16 C15 176.8(2) . .
C23 C18 C19 C20 0.5(5) . .
C18 C19 C20 C21 -1.0(6) . .
C19 C20 C21 C22 0.0(6) . .
C20 C21 C22 C23 1.5(5) . .
C19 C18 C23 C22 1.0(5) . .
C19 C18 C23 C24 -179.7(3) . .
C21 C22 C23 C18 -2.0(4) . .
C21 C22 C23 C24 178.7(3) . .
Ho1 O3 C24 C25 -1.9(4) . .
Ho1 O3 C24 C23 178.89(16) . .
C18 C23 C24 O3 -13.7(4) . .
C22 C23 C24 O3 165.6(2) . .
C18 C23 C24 C25 167.1(3) . .
C22 C23 C24 C25 -13.6(4) . .
O3 C24 C25 C26 -2.6(4) . .
C23 C24 C25 C26 176.5(2) . .
Ho1 O4 C26 C25 11.1(4) . .
Ho1 O4 C26 C27 -171.19(16) . .
C24 C25 C26 O4 -1.3(4) . .
C24 C25 C26 C27 -179.0(2) . .
O4 C26 C27 C32 -24.3(3) . .
C25 C26 C27 C32 153.5(3) . .
O4 C26 C27 C28 157.9(2) . .
C25 C26 C27 C28 -24.2(4) . .
C32 C27 C28 C29 1.9(4) . .
C26 C27 C28 C29 179.6(3) . .
C27 C28 C29 C30 -2.7(5) . .
C28 C29 C30 C31 0.9(5) . .
C29 C30 C31 C32 1.7(6) . .
C28 C27 C32 C31 0.7(4) . .
C26 C27 C32 C31 -177.1(3) . .
C30 C31 C32 C27 -2.5(5) . .
C38 C33 C34 C35 -2.3(5) . .
C33 C34 C35 C36 1.4(5) . .
C34 C35 C36 C37 0.8(5) . .
C35 C36 C37 C38 -2.1(5) . .
C34 C33 C38 C37 1.0(4) . .
C34 C33 C38 C39 174.2(3) . .
C36 C37 C38 C33 1.1(4) . .
C36 C37 C38 C39 -171.8(3) . .
Ho1 O5 C39 C40 23.8(4) . .
Ho1 O5 C39 C38 -154.66(17) . .
C33 C38 C39 O5 -10.7(4) . .
C37 C38 C39 O5 162.2(3) . .
C33 C38 C39 C40 170.9(3) . .
C37 C38 C39 C40 -16.2(4) . .
O5 C39 C40 C41 -10.2(4) . .
C38 C39 C40 C41 168.1(3) . .
Ho1 O6 C41 C40 -1.4(4) . .
Ho1 O6 C41 C42 175.0(2) . .
Ho1 O6 C41 C42' -169.4(4) . .
C39 C40 C41 O6 -0.1(5) . .
C39 C40 C41 C42 -176.4(3) . .
C39 C40 C41 C42' 167.4(5) . .
O6 C41 C42 C43 -169.7(3) . .
C40 C41 C42 C43 6.8(5) . .
C42' C41 C42 C43 92(2) . .
O6 C41 C42 C47 13.2(5) . .
C40 C41 C42 C47 -170.3(3) . .
C42' C41 C42 C47 -85(2) . .
C47 C42 C43 C44 -1.1(6) . .
C41 C42 C43 C44 -178.2(4) . .
C42 C43 C44 C45 0.9(7) . .
C43 C44 C45 C46 0.5(8) . .
C44 C45 C46 C47 -1.5(8) . .
C45 C46 C47 C42 1.3(6) . .
C43 C42 C47 C46 0.0(6) . .
C41 C42 C47 C46 177.2(4) . .
O6 C41 C42' C43' 131.7(6) . .
C40 C41 C42' C43' -36.8(8) . .
C42 C41 C42' C43' -140(2) . .
O6 C41 C42' C47' -53.3(6) . .
C40 C41 C42' C47' 138.2(5) . .
C42 C41 C42' C47' 35.3(18) . .
C47' C42' C43' C44' 0.0 . .
C41 C42' C43' C44' 174.7(9) . .
C42' C43' C44' C45' 0.0 . .
C42' C43' C44' C44' 128.2(11) . 5
C43' C44' C45' C46' 0.0 . .
C44' C44' C45' C46' -122.3(11) 5 .
C44' C45' C46' C47' 0.0 . .
C45' C46' C47' C42' 0.0 . .
C43' C42' C47' C46' 0.0 . .
C41 C42' C47' C46' -175.3(8) . .
