#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:20:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230238.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_7230238
loop_
_publ_author_name
'An, Yan-Yan'
'Lu, Li-Ping'
'Feng, Si-Si'
'Zhu, Miao-Li'
_publ_section_title
;
 Efficient pure white light emission based on a three-component
 La:Eu,Tb-doped luminescent lanthanide metal--organic framework
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2043
_journal_paper_doi               10.1039/C8CE00008E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '[Ho2(C16H9O7)2(C3H7ON)2.4(H2O)1.6]??3H2O'
_chemical_formula_sum            'C39.2 H44 Ho2 N2.4 O21'
_chemical_formula_weight         1214.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.979(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5245(17)
_cell_length_b                   14.3258(9)
_cell_length_c                   13.6361(8)
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.84
_cell_volume                     5518.3(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26797
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         2.841
_exptl_absorpt_coefficient_mu    2.915
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+46.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6035
_reflns_number_total             6920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00008e2.cif
_cod_data_source_block           11R-Ho-RT
_cod_depositor_comments
'Adding full bibliography for 7230226--7230238.cif.'
_cod_original_formula_sum        'C39.20 H44 Ho2 N2.40 O21'
_cod_database_code               7230238
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.541
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.18273(2) 0.29081(2) 0.96055(2) 0.01834(6) Uani 1 1 d . . . . .
O1 O 0.23414(10) 0.3513(2) 0.8542(2) 0.0309(7) Uani 1 1 d . . . . .
O2 O 0.30404(11) 0.2773(2) 0.8816(2) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.20683(10) 0.5763(2) 0.5643(3) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.26875(11) 0.6639(2) 0.5534(2) 0.0277(6) Uani 1 1 d . . . . .
O5 O 0.42311(12) 0.3542(3) 0.6496(3) 0.0451(8) Uani 1 1 d . U . . .
O6 O 0.60986(11) 0.1768(2) 0.5247(3) 0.0380(8) Uani 1 1 d . . . . .
O7 O 0.61840(12) 0.3204(3) 0.4747(3) 0.0437(9) Uani 1 1 d . . . . .
C1 C 0.29428(13) 0.3982(3) 0.7629(3) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.26442(13) 0.4609(3) 0.7076(3) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.232569 0.463253 0.715415 0.029 Uiso 1 1 calc R U . . .
C3 C 0.28181(14) 0.5202(3) 0.6403(3) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.32925(14) 0.5153(3) 0.6267(3) 0.0271(8) Uani 1 1 d . . . . .
H4 H 0.340883 0.554926 0.581749 0.033 Uiso 1 1 calc R U . . .
C5 C 0.35926(14) 0.4513(3) 0.6803(3) 0.0281(9) Uani 1 1 d . . . . .
C6 C 0.34190(14) 0.3936(3) 0.7494(3) 0.0268(8) Uani 1 1 d . . . . .
H6 H 0.362085 0.351810 0.786503 0.032 Uiso 1 1 calc R U . . .
C7 C 0.27605(14) 0.3372(3) 0.8394(3) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.25042(14) 0.5908(3) 0.5827(3) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.41073(15) 0.4484(3) 0.6647(4) 0.0360(10) Uani 1 1 d . . . . .
H9A H 0.415437 0.485757 0.607572 0.043 Uiso 1 1 calc R U . . .
H9B H 0.430491 0.473592 0.722303 0.043 Uiso 1 1 calc R U . . .
C10 C 0.46615(17) 0.3372(4) 0.6201(4) 0.0407(12) Uani 1 1 d . . . . .
C11 C 0.4774(2) 0.2438(5) 0.6119(5) 0.0532(14) Uani 1 1 d . U . . .
H11 H 0.456799 0.198055 0.628509 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5196(2) 0.2183(4) 0.5787(5) 0.0491(13) Uani 1 1 d . U . . .
H12 H 0.527047 0.155461 0.573286 0.059 Uiso 1 1 calc R U . . .
C13 C 0.55089(16) 0.2868(3) 0.5535(4) 0.0346(10) Uani 1 1 d . . . . .
C14 C 0.53963(16) 0.3792(3) 0.5644(4) 0.0373(11) Uani 1 1 d . . . . .
H14 H 0.560450 0.425159 0.548933 0.045 Uiso 1 1 calc R U . . .
C15 C 0.49730(16) 0.4056(4) 0.5985(4) 0.0396(11) Uani 1 1 d . . . . .
H15 H 0.490316 0.468359 0.606365 0.048 Uiso 1 1 calc R U . . .
C16 C 0.59566(14) 0.2594(3) 0.5154(3) 0.0309(9) Uani 1 1 d . . . . .
O8 O 0.14437(15) 0.4195(3) 0.8711(3) 0.0542(10) Uani 0.7 1 d . U P A 1
C17 C 0.1569(3) 0.4958(6) 0.8615(6) 0.0456(17) Uani 0.7 1 d . U P A 1
H17 H 0.182096 0.515610 0.907442 0.055 Uiso 0.7 1 calc R U P A 1
N1 N 0.1404(3) 0.5575(6) 0.7952(7) 0.067(2) Uani 0.7 1 d . U P A 1
C18 C 0.1564(5) 0.6458(10) 0.7871(10) 0.094(4) Uani 0.7 1 d . U P A 1
H18A H 0.135828 0.688525 0.814847 0.141 Uiso 0.7 1 calc R U P A 1
H18B H 0.156715 0.660542 0.718538 0.141 Uiso 0.7 1 calc R U P A 1
H18C H 0.187828 0.651011 0.822242 0.141 Uiso 0.7 1 calc R U P A 1
C19 C 0.1103(9) 0.5408(18) 0.7299(18) 0.179(9) Uani 0.7 1 d . U P A 1
H19A H 0.107688 0.591208 0.683046 0.269 Uiso 0.7 1 calc R U P A 1
H19B H 0.080805 0.533432 0.755436 0.269 Uiso 0.7 1 calc R U P A 1
H19C H 0.117752 0.484178 0.697745 0.269 Uiso 0.7 1 calc R U P A 1
O9 O 0.15386(17) 0.2331(3) 0.7961(3) 0.0597(12) Uani 0.5 1 d . . P A 1
C20 C 0.1603(4) 0.2628(9) 0.7168(9) 0.048(2) Uani 0.5 1 d . U P A 1
H20 H 0.170858 0.324032 0.714806 0.057 Uiso 0.5 1 calc R U P A 1
N2 N 0.1538(5) 0.2168(9) 0.6322(10) 0.068(3) Uani 0.5 1 d . U P A 1
C21 C 0.1539(10) 0.2797(19) 0.537(2) 0.136(9) Uani 0.5 1 d . U P A 1
H21A H 0.179108 0.260211 0.501947 0.204 Uiso 0.5 1 calc R U P A 1
H21B H 0.158576 0.343747 0.556859 0.204 Uiso 0.5 1 calc R U P A 1
H21C H 0.124192 0.273338 0.495186 0.204 Uiso 0.5 1 calc R U P A 1
C22 C 0.1356(8) 0.1325(16) 0.6248(16) 0.108(6) Uani 0.5 1 d . U P A 1
H22A H 0.151483 0.093811 0.676575 0.162 Uiso 0.5 1 calc R U P A 1
H22B H 0.139493 0.106379 0.561623 0.162 Uiso 0.5 1 calc R U P A 1
H22C H 0.102491 0.135583 0.630877 0.162 Uiso 0.5 1 calc R U P A 1
O8A O 0.14437(15) 0.4195(3) 0.8711(3) 0.0542(10) Uani 0.3 1 d . . P A 2
O9A O 0.15386(17) 0.2331(3) 0.7961(3) 0.0597(12) Uani 0.5 1 d . . P A 2
O10 O 0.500000 0.218(3) 0.250000 0.392(19) Uiso 1 2 d S . P . .
O11 O 0.5618(8) 0.9937(17) 0.4813(17) 0.356(11) Uiso 1 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
O4 Ho1 O2 74.10(10) 4_546 7_557
O4 Ho1 O1 78.96(11) 4_546 .
O2 Ho1 O1 132.89(10) 7_557 .
O4 Ho1 O8 143.40(13) 4_546 .
O2 Ho1 O8 142.45(13) 7_557 .
O1 Ho1 O8 71.55(12) . .
O4 Ho1 O8A 143.40(13) 4_546 .
O2 Ho1 O8A 142.45(13) 7_557 .
O1 Ho1 O8A 71.55(12) . .
O4 Ho1 O6 137.62(11) 4_546 8_456
O2 Ho1 O6 77.54(12) 7_557 8_456
O1 Ho1 O6 142.31(11) . 8_456
O8 Ho1 O6 71.31(13) . 8_456
O4 Ho1 O3 122.97(11) 4_546 6_566
O2 Ho1 O3 78.11(12) 7_557 6_566
O1 Ho1 O3 85.40(12) . 6_566
O8 Ho1 O3 76.31(14) . 6_566
O6 Ho1 O3 79.94(11) 8_456 6_566
O4 Ho1 O9A 77.64(15) 4_546 .
O2 Ho1 O9A 134.24(14) 7_557 .
O1 Ho1 O9A 73.62(13) . .
O8A Ho1 O9A 73.65(17) . .
O6 Ho1 O9A 101.64(15) 8_456 .
O3 Ho1 O9A 147.50(14) 6_566 .
O4 Ho1 O9 77.64(15) 4_546 .
O2 Ho1 O9 134.24(14) 7_557 .
O1 Ho1 O9 73.62(13) . .
O8 Ho1 O9 73.65(17) . .
O6 Ho1 O9 101.64(15) 8_456 .
O3 Ho1 O9 147.50(14) 6_566 .
O4 Ho1 O7 87.62(11) 4_546 8_456
O2 Ho1 O7 71.63(13) 7_557 8_456
O1 Ho1 O7 144.98(12) . 8_456
O8 Ho1 O7 104.26(15) . 8_456
O6 Ho1 O7 53.50(11) 8_456 8_456
O3 Ho1 O7 128.31(11) 6_566 8_456
O9 Ho1 O7 71.96(14) . 8_456
O4 Ho1 O4 73.13(11) 4_546 6_566
O2 Ho1 O4 69.34(10) 7_557 6_566
O1 Ho1 O4 66.16(10) . 6_566
O8 Ho1 O4 112.23(13) . 6_566
O6 Ho1 O4 124.15(11) 8_456 6_566
O3 Ho1 O4 50.55(9) 6_566 6_566
O9 Ho1 O4 133.70(13) . 6_566
O7 Ho1 O4 139.86(12) 8_456 6_566
O4 Ho1 C16 112.67(12) 4_546 8_456
O2 Ho1 C16 71.46(12) 7_557 8_456
O1 Ho1 C16 155.63(12) . 8_456
O8 Ho1 C16 88.52(14) . 8_456
O8A Ho1 C16 88.52(14) . 8_456
O6 Ho1 C16 26.65(13) 8_456 8_456
O3 Ho1 C16 103.79(12) 6_566 8_456
O9A Ho1 C16 87.65(15) . 8_456
O9 Ho1 C16 87.65(15) . 8_456
O7 Ho1 C16 26.91(13) 8_456 8_456
O4 Ho1 C16 136.69(11) 6_566 8_456
C7 O1 Ho1 136.5(3) . .
C7 O2 Ho1 135.7(3) . 7_557
C8 O3 Ho1 100.5(2) . 6_565
C8 O4 Ho1 163.8(3) . 4_556
C8 O4 Ho1 87.6(2) . 6_565
Ho1 O4 Ho1 106.87(11) 4_556 6_565
C10 O5 C9 117.7(4) . .
C16 O6 Ho1 93.7(3) . 8
C16 O7 Ho1 91.2(3) . 8
C2 C1 C6 119.5(3) . .
C2 C1 C7 120.5(3) . .
C6 C1 C7 119.9(3) . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 119.9(4) . .
C2 C3 C8 121.0(3) . .
C4 C3 C8 119.1(3) . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 119.7(4) . .
C4 C5 C9 118.9(4) . .
C6 C5 C9 121.4(4) . .
C5 C6 C1 120.3(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O2 C7 O1 126.5(4) . .
O2 C7 C1 117.0(3) . .
O1 C7 C1 116.5(3) . .
O3 C8 O4 121.2(4) . .
O3 C8 C3 119.9(4) . .
O4 C8 C3 118.9(4) . .
O3 C8 Ho1 54.6(2) . 6_565
O4 C8 Ho1 66.8(2) . 6_565
C3 C8 Ho1 173.2(3) . 6_565
O5 C9 C5 108.2(4) . .
O5 C9 H9A 110.1 . .
C5 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
C5 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
O5 C10 C15 124.6(5) . .
O5 C10 C11 115.2(5) . .
C15 C10 C11 120.3(4) . .
C10 C11 C12 120.1(6) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 120.3(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 118.8(4) . .
C14 C13 C16 120.9(4) . .
C12 C13 C16 120.3(4) . .
C13 C14 C15 121.3(4) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C10 C15 C14 119.2(5) . .
C10 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
O6 C16 O7 121.3(4) . .
O6 C16 C13 119.5(4) . .
O7 C16 C13 119.1(4) . .
O6 C16 Ho1 59.7(2) . 8
O7 C16 Ho1 61.9(2) . 8
C13 C16 Ho1 175.3(3) . 8
C17 O8 Ho1 131.0(5) . .
O8 C17 N1 128.9(9) . .
O8 C17 H17 115.6 . .
N1 C17 H17 115.6 . .
C19 N1 C17 123.0(16) . .
C19 N1 C18 110.3(16) . .
C17 N1 C18 126.6(11) . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20 O9 Ho1 129.7(7) . .
O9 C20 N2 126.3(12) . .
O9 C20 H20 116.9 . .
N2 C20 H20 116.9 . .
C22 N2 C20 122.2(15) . .
C22 N2 C21 120.6(17) . .
C20 N2 C21 114.6(14) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.309(3) 4_546
Ho1 O2 2.346(3) 7_557
Ho1 O1 2.365(3) .
Ho1 O8 2.391(4) .
Ho1 O8A 2.391(4) .
Ho1 O6 2.409(3) 8_456
Ho1 O3 2.414(3) 6_566
Ho1 O9A 2.424(4) .
Ho1 O9 2.424(4) .
Ho1 O7 2.458(3) 8_456
Ho1 O4 2.680(3) 6_566
Ho1 C16 2.786(4) 8_456
O1 C7 1.256(5) .
O2 C7 1.256(5) .
O3 C8 1.251(5) .
O4 C8 1.260(5) .
O5 C10 1.366(5) .
O5 C9 1.417(6) .
O6 C16 1.252(6) .
O7 C16 1.261(6) .
C1 C2 1.387(5) .
C1 C6 1.398(5) .
C1 C7 1.507(5) .
C2 C3 1.392(5) .
C2 H2 0.9300 .
C3 C4 1.393(5) .
C3 C8 1.498(5) .
C4 C5 1.391(6) .
C4 H4 0.9300 .
C5 C6 1.395(5) .
C5 C9 1.513(5) .
C6 H6 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.382(7) .
C10 C11 1.385(8) .
C11 C12 1.391(8) .
C11 H11 0.9300 .
C12 C13 1.402(7) .
C12 H12 0.9300 .
C13 C14 1.375(7) .
C13 C16 1.496(5) .
C14 C15 1.404(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O8 C17 1.163(9) .
C17 N1 1.304(11) .
C17 H17 0.9300 .
N1 C19 1.17(2) .
N1 C18 1.355(16) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O9 C20 1.199(12) .
C20 N2 1.319(17) .
C20 H20 0.9300 .
N2 C22 1.31(2) .
N2 C21 1.58(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
C6 C1 C2 C3 -1.3(6) . .
C7 C1 C2 C3 177.0(4) . .
C1 C2 C3 C4 1.5(7) . .
C1 C2 C3 C8 -177.6(4) . .
C2 C3 C4 C5 0.0(7) . .
C8 C3 C4 C5 179.1(4) . .
C3 C4 C5 C6 -1.5(7) . .
C3 C4 C5 C9 -179.3(4) . .
C4 C5 C6 C1 1.7(7) . .
C9 C5 C6 C1 179.4(4) . .
C2 C1 C6 C5 -0.3(7) . .
C7 C1 C6 C5 -178.6(4) . .
Ho1 O2 C7 O1 -33.0(7) 7_557 .
Ho1 O2 C7 C1 147.3(3) 7_557 .
Ho1 O1 C7 O2 2.5(7) . .
Ho1 O1 C7 C1 -177.7(3) . .
C2 C1 C7 O2 174.9(4) . .
C6 C1 C7 O2 -6.8(6) . .
C2 C1 C7 O1 -4.9(6) . .
C6 C1 C7 O1 173.4(4) . .
Ho1 O3 C8 O4 4.5(4) 6_565 .
Ho1 O3 C8 C3 -175.2(3) 6_565 .
Ho1 O4 C8 O3 150.0(8) 4_556 .
Ho1 O4 C8 O3 -4.0(4) 6_565 .
Ho1 O4 C8 C3 -30.3(12) 4_556 .
Ho1 O4 C8 C3 175.7(3) 6_565 .
Ho1 O4 C8 Ho1 153.9(10) 4_556 6_565
C2 C3 C8 O3 -27.2(6) . .
C4 C3 C8 O3 153.7(4) . .
C2 C3 C8 O4 153.2(4) . .
C4 C3 C8 O4 -25.9(6) . .
C10 O5 C9 C5 170.9(4) . .
C4 C5 C9 O5 -131.2(5) . .
C6 C5 C9 O5 51.0(6) . .
C9 O5 C10 C15 -3.9(8) . .
C9 O5 C10 C11 176.6(5) . .
O5 C10 C11 C12 177.5(6) . .
C15 C10 C11 C12 -2.0(9) . .
C10 C11 C12 C13 0.0(10) . .
C11 C12 C13 C14 1.5(9) . .
C11 C12 C13 C16 -178.4(5) . .
C12 C13 C14 C15 -1.1(8) . .
C16 C13 C14 C15 178.9(5) . .
O5 C10 C15 C14 -177.1(5) . .
C11 C10 C15 C14 2.4(9) . .
C13 C14 C15 C10 -0.9(9) . .
Ho1 O6 C16 O7 5.2(5) 8 .
Ho1 O6 C16 C13 -174.6(4) 8 .
Ho1 O7 C16 O6 -5.1(5) 8 .
Ho1 O7 C16 C13 174.7(4) 8 .
C14 C13 C16 O6 165.7(5) . .
C12 C13 C16 O6 -14.3(8) . .
C14 C13 C16 O7 -14.1(8) . .
C12 C13 C16 O7 165.9(5) . .
Ho1 O8 C17 N1 162.3(7) . .
O8 C17 N1 C19 -4(2) . .
O8 C17 N1 C18 -179.9(11) . .
Ho1 O9 C20 N2 162.0(10) . .
O9 C20 N2 C22 5(2) . .
O9 C20 N2 C21 166.9(16) . .
