#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:46:27 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718894.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_7718894
loop_
_publ_author_name
'Mangundu, Patrick'
'Tanner, Kate E.'
'Bloomfield, Andrew'
'Barnard, Peter J.'
'White, Keith F.'
'Ho, Curtis C.'
'Yepuri, Nageshwar R.'
'Mole, Richard A.'
'Fuller, Rebecca O.'
_publ_section_title
;
 Trinuclear rare earth pyridyl-β-diketonate complexes: developing
 new methods towards finding lost toroidal spin states.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10455
_journal_page_last               10466
_journal_paper_doi               10.1039/d5dt01067e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C27 H36 Cl Ho3 N3 O13, 3(Cl), 3[Cl], 2[H2O]'
_chemical_formula_sum            'C27 H40 Cl7 Ho3 N3 O15'
_chemical_formula_weight         1389.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                106.212(2)
_cell_angle_beta                 100.122(2)
_cell_angle_gamma                102.811(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7890(2)
_cell_length_b                   13.8732(2)
_cell_length_c                   16.9814(4)
_cell_measurement_reflns_used    17734
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.0980
_cell_measurement_theta_min      3.4520
_cell_volume                     2301.98(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -35.00   0.50    1.50    --  -38.50  80.00  18.00   58
  2  ω     75.00 102.00   0.50    6.00    --  100.00 -80.00-104.00   54
  3  ω     40.00  66.00   0.50    6.00    --  100.00 -80.00-104.00   52
  4  ω    112.00 161.00   0.50    6.00    --  100.00  80.00  18.00   98
  5  ω    -50.00 -25.00   0.50    1.50    --  -38.50 -65.00  30.00   50
  6  ω    -74.00   7.00   0.50    1.50    --  -38.50 104.00-120.00  162
  7  ω    -47.00 -17.00   0.50    1.50    --  -38.50  32.00 120.00   60
  8  ω   -105.00 -32.00   0.50    1.50    --  -38.50 -21.00 -90.00  146
  9  ω    -32.00   2.00   0.50    1.50    --  -38.50  80.00  18.00   68
 10  ω    -46.00  26.00   0.50    1.50    --  -38.50  32.00 150.00  144
 11  ω    -95.00 -66.00   0.50    1.50    --  -38.50 -65.00  30.00   58
 12  ω    -14.00  11.00   0.50    1.50    --  -38.50  32.00 120.00   50
 13  ω    -55.00  20.00   0.50    1.50    --  -38.50  65.00-150.00  150
 14  ω     19.00 115.00   0.50    1.50    --   42.60  11.00  60.00  192
 15  ω    -21.00  29.00   0.50    1.50    --   42.60 -11.00 120.00  100
 16  ω     50.00  76.00   0.50    1.50    --   42.60-104.00  30.00   52
 17  ω     29.00  62.00   0.50    1.50    --   42.60 -65.00 150.00   66
 18  ω     38.00  64.00   0.50    1.50    --   42.60 -11.00 120.00   52
 19  ω    -18.00  17.00   0.50    1.50    --   42.60 -65.00 150.00   70
 20  ω     31.00  56.00   0.50    1.50    --   42.60  43.00 -60.00   50
 21  ω     11.00  45.00   0.50    1.50    --   42.60-104.00  30.00   68
 22  ω     27.00  53.00   0.50    1.50    --   42.60 -89.00 150.00   52
 23  ω     36.00  93.00   0.50    1.50    --   42.60-138.00-180.00  114
 24  ω     43.00  86.00   0.50    1.50    --   42.60  54.00 -30.00   86
 25  ω     44.00  82.00   0.50    1.50    --   42.60  32.00 -60.00   76
 26  ω     30.00  55.00   0.50    1.50    --   42.60 -80.00-104.00   50
 27  ω     70.00 105.00   0.50    1.50    --   42.60  43.00 -60.00   70
 28  ω     -8.00  17.00   0.50    1.50    --   42.60 -89.00 150.00   50
 29  ω     35.00 107.00   0.50    6.00    --  100.00-117.00 150.00  144
 30  ω     55.00 107.00   0.50    6.00    --  100.00 -33.00   0.00  104
 31  ω     71.00 126.00   0.50    6.00    --  100.00-145.00 120.00  110
 32  ω     74.00 109.00   0.50    6.00    --  100.00 -25.00 -90.00   70
 33  ω    119.00 158.00   0.50    6.00    --  100.00  96.00-150.00   78
 34  ω     46.00  72.00   0.50    6.00    --  100.00 -96.00 150.00   52
 35  ω     43.00  95.00   0.50    6.00    --  100.00 -25.00-150.00  104
 36  ω     38.00 107.00   0.50    6.00    --  100.00 -59.00 120.00  138
 37  ω    102.00 170.00   0.50    6.00    --  100.00  17.00 -60.00  136
 38  ω     77.00 103.00   0.50    6.00    --  100.00 -96.00 -30.00   52
 39  ω     32.00  69.00   0.50    6.00    --  100.00 -25.00 -90.00   74
 40  ω    108.00 138.00   0.50    6.00    --  100.00  50.00  90.00   60
 41  ω    134.00 160.00   0.50    6.00    --  100.00  77.00 -90.00   52
 42  ω     58.00  83.00   0.50    6.00    --  100.00-117.00-150.00   50
 43  ω     37.00  62.00   0.50    6.00    --  100.00 -96.00 -30.00   50
 44  ω    125.00 164.00   0.50    6.00    --  100.00  77.00  30.00   78
 45  ω     38.00  65.00   0.50    6.00    --  100.00 -96.00  30.00   54
 46  ω     36.00 107.00   0.50    6.00    --  100.00-117.00   0.00  142
 47  ω     45.00 100.00   0.50    6.00    --  100.00 -96.00-120.00  110
 48  ω    105.00 170.00   0.50    6.00    --  100.00  96.00   0.00  130
 49  ω     88.00 161.00   0.50    6.00    --  100.00  42.00-180.00  146
 50  ω    121.00 148.00   0.50    6.00    --  100.00  77.00 -60.00   54
 51  ω     55.00 109.00   0.50    6.00    --  100.00 -59.00   0.00  108
 52  ω    118.00 165.00   0.50    6.00    --  100.00 117.00  30.00   94
 53  ω    116.00 170.00   0.50    6.00    --  100.00  96.00 120.00  108
 54  ω     42.00 111.00   0.50    6.00    --  100.00 -42.00 -60.00  138
 55  ω     91.00 150.00   0.50    6.00    --  100.00  50.00  60.00  118
 56  ω     74.00 126.00   0.50    6.00    --  100.00-145.00 150.00  104
 57  ω     42.00  67.00   0.50    6.00    --  100.00-145.00 150.00   50
 58  ω     36.00 109.00   0.50    6.00    --  100.00-117.00 -30.00  146
 59  ω     61.00  87.00   0.50    6.00    --  100.00 -50.00-120.00   52
 60  ω    122.00 156.00   0.50    6.00    --  100.00  68.00-180.00   68
 61  ω     65.00 101.00   0.50    6.00    --  100.00 -96.00  60.00   72
 62  ω    137.00 162.00   0.50    6.00    --  100.00 145.00 150.00   50
 63  ω     40.00  65.00   0.50    6.00    --  100.00 -87.00 120.00   50
 64  ω     42.00  76.00   0.50    6.00    --  100.00-145.00 -90.00   68
 65  ω     94.00 119.00   0.50    6.00    --  100.00  68.00 120.00   50
 66  ω    138.00 163.00   0.50    6.00    --  100.00  68.00 120.00   50
 67  ω     80.00 110.00   0.50    6.00    --  100.00  68.00-180.00   60
 68  ω     83.00 109.00   0.50    6.00    --  100.00-117.00-120.00   52
 69  ω     89.00 126.00   0.50    6.00    --  100.00 -87.00 120.00   74
 70  ω     35.00 109.00   0.50    6.00    --  100.00-117.00-180.00  148
 71  ω     59.00  84.00   0.50    6.00    --  100.00 -35.00 -63.66   50
 72  ω     36.00  61.00   0.50    6.00    --  100.00 -96.00 -90.00   50
 73  ω     56.00  82.00   0.50    6.00    --  100.00 -96.00   0.00   52
 74  ω    114.00 139.00   0.50    6.00    --  100.00 145.00  30.00   50
 75  ω    107.00 160.00   0.50    6.00    --  100.00  77.00 -30.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1178700000
_diffrn_orient_matrix_UB_12      0.0077156000
_diffrn_orient_matrix_UB_13      -0.0614307000
_diffrn_orient_matrix_UB_21      -0.0895350000
_diffrn_orient_matrix_UB_22      -0.0269523000
_diffrn_orient_matrix_UB_23      0.0568323000
_diffrn_orient_matrix_UB_31      0.0317819000
_diffrn_orient_matrix_UB_32      0.1174031000
_diffrn_orient_matrix_UB_33      0.0503686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.274
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       plate
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+3.6973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8208
_reflns_number_total             8868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01067e2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 7718894--7718899.cif.'
_cod_original_cell_volume        2301.98(8)
_cod_database_code               7718894
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'BOF79 pink crystal'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 Ho01-H12A \\sim Ho01-H12B
 with sigma of 0.02
 Ho02-H13A \\sim Ho02-H13B
 with sigma of 0.02
3. Others
 Sof(O3B)=Sof(O4B)=Sof(N2B)=Sof(C14B)=Sof(C15B)=Sof(C17B)=Sof(C10B)=Sof(H10C)=
 Sof(C16B)=Sof(H16B)=Sof(C13B)=Sof(H13C)=Sof(C11B)=Sof(H11C)=Sof(C12B)=
 Sof(H12C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(N2A)=Sof(C10A)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(C12A)=Sof(H12D)=
 Sof(C13A)=Sof(H13D)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(O3A)=Sof(O4A)=FVAR(1)
 Sof(N3B)=Sof(C24B)=Sof(C26B)=Sof(C25B)=Sof(H25B)=Sof(C23B)=Sof(C27B)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C22B)=Sof(H22B)=Sof(C19B)=Sof(H19B)=
 Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=1-FVAR(2)
 Sof(N3A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C23A)=FVAR(2)
4.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
4.b Rotating group:
 O11(H11A,H11B), O9(H9A,H9B), O10(H10A,H10B)
4.c Ternary CH refined with riding coordinates and stretchable bonds:
 O8(H8), O7(H7)
4.d Aromatic/amide H refined with riding coordinates:
 C7(H7A), C4(H4), C3(H3), C1(H1), C25B(H25B), C2(H2), C10B(H10C), C16B(H16B),
 C22B(H22B), C13B(H13C), C11B(H11C), C19B(H19B), C12B(H12C), C21B(H21B),
 C20B(H20B), C10A(H10D), C11A(H11D), C12A(H12D), C13A(H13D), C16A(H16A),
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C25A(H25A)
4.e Idealised Me refined as rotating group:
 C9(H9C,H9D,H9E), C27B(H27A,H27B,H27C), C18B(H18A,H18B,H18C), C18A(H18D,H18E,
 H18F), C27A(H27D,H27E,H27F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 145 electrons were 
found in a volume of 479Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[Cl-], 2[H2O] per Asymmetric Unit 
which account for 148 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.306
_oxdiff_exptl_absorpt_empirical_full_min 0.480
loop_
_space_group_symop_operation_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_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
Ho01 Ho 0.80212(2) 0.12368(2) 0.29658(2) 0.02967(7) Uani 1 1 d D . . . .
Ho02 Ho 0.66689(2) 0.25972(2) 0.44911(2) 0.03119(7) Uani 1 1 d D . . . .
Ho03 Ho 0.54727(3) 0.23270(2) 0.23410(2) 0.04076(9) Uani 1 1 d . . . . .
Cl2 Cl 0.54807(9) 0.10080(6) 0.65694(6) 0.04012(19) Uani 1 1 d . . . . .
Cl3 Cl 1.04322(9) 0.51812(7) 0.64998(6) 0.0442(2) Uani 1 1 d . . . . .
Cl1 Cl 0.31451(9) 0.08754(8) 0.18545(7) 0.0531(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77041(15) 0.74066(11) 0.22582(7) 0.0695(4) Uani 1 1 d . . . . .
O8 O 0.5926(2) 0.12351(17) 0.31784(14) 0.0317(5) Uani 1 1 d D . . . .
H8 H 0.5367(7) 0.0674(7) 0.31153(16) 0.047 Uiso 1 1 calc DR U . . .
O1 O 0.8384(2) 0.18530(18) 0.44400(13) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.7696(3) 0.29061(19) 0.58761(15) 0.0387(6) Uani 1 1 d . . . . .
O7 O 0.7468(2) 0.28183(18) 0.33393(13) 0.0292(5) Uani 1 1 d . . . . .
H7 H 0.799(3) 0.334(3) 0.3401(4) 0.044 Uiso 1 1 calc R U . . .
O5 O 0.6721(3) 0.12890(19) 0.17246(14) 0.0391(6) Uani 1 1 d . . . . .
O13 O 0.5541(3) 0.11735(19) 0.47992(16) 0.0403(6) Uani 1 1 d G . . . .
H13A H 0.525567 0.053196 0.445038 0.060 Uiso 1 1 d DG U . . .
H13B H 0.564957 0.111036 0.530038 0.060 Uiso 1 1 d DG U . . .
O6 O 0.8579(3) 0.0218(2) 0.18732(15) 0.0409(6) Uani 1 1 d . . . . .
O11 O 0.8110(3) 0.43241(19) 0.49626(16) 0.0420(6) Uani 1 1 d . . . . .
H11A H 0.868222 0.442531 0.543012 0.063 Uiso 1 1 d R U . . .
H11B H 0.767108 0.477293 0.510571 0.063 Uiso 1 1 d R U . . .
O12 O 0.7211(3) -0.04500(19) 0.30144(17) 0.0386(5) Uani 1 1 d G . . . .
H12A H 0.645537 -0.071099 0.309996 0.058 Uiso 1 1 d DG U . . .
H12B H 0.746619 -0.099362 0.279140 0.058 Uiso 1 1 d DG U . . .
O3B O 0.5138(7) 0.3114(5) 0.3586(6) 0.0330(15) Uani 0.61(2) 1 d . . P A 2
O9 O 0.9742(3) 0.2462(2) 0.27826(17) 0.0437(6) Uani 1 1 d . . . . .
H9A H 0.952567 0.303960 0.280902 0.065 Uiso 1 1 d R U . . .
H9B H 0.983407 0.223291 0.226754 0.065 Uiso 1 1 d R U . . .
O10 O 0.6793(3) 0.3844(2) 0.21770(19) 0.0525(8) Uani 1 1 d . . . . .
H10A H 0.730301 0.426736 0.267143 0.079 Uiso 1 1 d R U . . .
H10B H 0.629012 0.420927 0.201703 0.079 Uiso 1 1 d R U . . .
O4B O 0.4194(9) 0.3390(7) 0.2058(7) 0.0374(19) Uani 0.61(2) 1 d . . P A 2
N1 N 1.0039(3) 0.0987(3) 0.37870(19) 0.0374(7) Uani 1 1 d . . . . .
N2B N 0.5027(15) 0.3333(10) 0.5138(10) 0.030(2) Uani 0.61(2) 1 d . . P A 2
C5 C 1.0275(3) 0.1282(3) 0.4638(2) 0.0321(7) Uani 1 1 d . . . . .
C6 C 0.9326(3) 0.1785(3) 0.4999(2) 0.0298(7) Uani 1 1 d . . . . .
N3B N 0.4921(13) 0.1941(9) 0.0871(7) 0.026(3) Uiso 0.37(2) 1 d . . P A 2
C8 C 0.8635(4) 0.2690(3) 0.6258(2) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.9469(4) 0.2161(3) 0.5863(2) 0.0387(8) Uani 1 1 d . . . . .
H7A H 1.017635 0.206037 0.621986 0.046 Uiso 1 1 calc R U . . .
C4 C 1.1347(4) 0.1129(3) 0.5127(3) 0.0432(9) Uani 1 1 d . . . . .
H4 H 1.148667 0.132588 0.572506 0.052 Uiso 1 1 calc R U . . .
C24B C 0.653(2) 0.099(2) 0.0926(18) 0.028(5) Uani 0.37(2) 1 d . . P A 2
C3 C 1.2197(4) 0.0694(4) 0.4741(3) 0.0513(10) Uani 1 1 d . . . . .
H3 H 1.293226 0.058733 0.506757 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8922(5) 0.3028(4) 0.7212(2) 0.0567(11) Uani 1 1 d . . . . .
H9C H 0.837420 0.347535 0.740827 0.085 Uiso 1 1 calc R U . . .
H9D H 0.985116 0.342097 0.745890 0.085 Uiso 1 1 calc R U . . .
H9E H 0.872580 0.240882 0.738954 0.085 Uiso 1 1 calc R U . . .
C14B C 0.4052(7) 0.3551(5) 0.4661(10) 0.035(2) Uani 0.61(2) 1 d . . P A 2
C26B C 0.8140(17) -0.0006(8) 0.1048(7) 0.028(3) Uiso 0.37(2) 1 d . . P A 2
C1 C 1.0888(4) 0.0570(4) 0.3418(3) 0.0521(11) Uani 1 1 d . . . . .
H1 H 1.073675 0.037506 0.281952 0.063 Uiso 1 1 calc R U . . .
C25B C 0.7266(16) 0.0415(15) 0.0612(11) 0.030(4) Uiso 0.37(2) 1 d . . P A 2
H25B H 0.720405 0.026289 0.002236 0.036 Uiso 0.37(2) 1 calc R U P A 2
C2 C 1.1973(4) 0.0413(4) 0.3875(3) 0.0562(11) Uani 1 1 d . . . . .
H2 H 1.255527 0.011576 0.359422 0.067 Uiso 1 1 calc R U . . .
C23B C 0.5605(16) 0.1392(13) 0.0434(9) 0.024(3) Uiso 0.37(2) 1 d . . P A 2
C15B C 0.4211(7) 0.3499(5) 0.3788(9) 0.034(2) Uani 0.61(2) 1 d . . P A 2
C17B C 0.3522(12) 0.3862(10) 0.2467(10) 0.039(3) Uani 0.61(2) 1 d . . P A 2
C10B C 0.4950(15) 0.3341(9) 0.5909(10) 0.038(3) Uani 0.61(2) 1 d . . P A 2
H10C H 0.561488 0.315668 0.623337 0.046 Uiso 0.61(2) 1 calc R U P A 2
C16B C 0.3466(7) 0.3888(6) 0.3304(10) 0.037(2) Uani 0.61(2) 1 d . . P A 2
H16B H 0.285900 0.420355 0.354002 0.045 Uiso 0.61(2) 1 calc R U P A 2
C27B C 0.8764(18) -0.0741(17) 0.0564(11) 0.037(4) Uani 0.37(2) 1 d . . P A 2
H27A H 0.823913 -0.106227 -0.002524 0.055 Uiso 0.37(2) 1 calc R U P A 2
H27B H 0.881344 -0.128812 0.081879 0.055 Uiso 0.37(2) 1 calc R U P A 2
H27C H 0.965218 -0.035695 0.057813 0.055 Uiso 0.37(2) 1 calc R U P A 2
C22B C 0.5458(16) 0.1196(11) -0.0417(9) 0.030(3) Uani 0.37(2) 1 d . . P A 2
H22B H 0.591433 0.077098 -0.071933 0.036 Uiso 0.37(2) 1 calc R U P A 2
C13B C 0.2992(11) 0.3764(8) 0.4965(10) 0.044(3) Uani 0.61(2) 1 d . . P A 2
H13C H 0.229469 0.388233 0.461307 0.053 Uiso 0.61(2) 1 calc R U P A 2
C11B C 0.3952(13) 0.3603(8) 0.6281(9) 0.043(3) Uani 0.61(2) 1 d . . P A 2
H11C H 0.396014 0.364030 0.684942 0.051 Uiso 0.61(2) 1 calc R U P A 2
C19B C 0.4106(16) 0.2355(13) 0.0471(11) 0.031(3) Uani 0.37(2) 1 d . . P A 2
H19B H 0.363676 0.275755 0.078243 0.037 Uiso 0.37(2) 1 calc R U P A 2
C12B C 0.2961(14) 0.3802(8) 0.5776(13) 0.052(3) Uani 0.61(2) 1 d . . P A 2
H12C H 0.225057 0.396664 0.599151 0.062 Uiso 0.61(2) 1 calc R U P A 2
C21B C 0.4639(16) 0.1627(14) -0.0821(9) 0.030(3) Uani 0.37(2) 1 d . . P A 2
H21B H 0.455642 0.152406 -0.140701 0.036 Uiso 0.37(2) 1 calc R U P A 2
C20B C 0.3930(16) 0.2206(11) -0.0399(10) 0.031(4) Uani 0.37(2) 1 d . . P A 2
H20B H 0.334584 0.249384 -0.068292 0.038 Uiso 0.37(2) 1 calc R U P A 2
C18B C 0.2767(9) 0.4441(7) 0.2042(10) 0.049(3) Uani 0.61(2) 1 d . . P A 2
H18A H 0.337773 0.506537 0.201819 0.073 Uiso 0.61(2) 1 calc R U P A 2
H18B H 0.214621 0.465282 0.236358 0.073 Uiso 0.61(2) 1 calc R U P A 2
H18C H 0.228381 0.398529 0.146466 0.073 Uiso 0.61(2) 1 calc R U P A 2
N2A N 0.522(2) 0.3298(15) 0.5401(13) 0.025(3) Uani 0.39(2) 1 d . . P A 1
C10A C 0.5232(19) 0.3327(14) 0.6198(13) 0.029(3) Uani 0.39(2) 1 d . . P A 1
H10D H 0.597251 0.321468 0.651511 0.034 Uiso 0.39(2) 1 calc R U P A 1
C11A C 0.426(2) 0.3505(11) 0.6592(12) 0.040(4) Uani 0.39(2) 1 d . . P A 1
H11D H 0.428559 0.347625 0.714673 0.048 Uiso 0.39(2) 1 calc R U P A 1
C12A C 0.324(2) 0.3726(11) 0.6137(13) 0.035(4) Uani 0.39(2) 1 d . . P A 1
H12D H 0.255330 0.387150 0.638645 0.042 Uiso 0.39(2) 1 calc R U P A 1
C13A C 0.320(2) 0.3743(12) 0.5323(14) 0.038(4) Uani 0.39(2) 1 d . . P A 1
H13D H 0.249510 0.390059 0.501219 0.046 Uiso 0.39(2) 1 calc R U P A 1
C14A C 0.4232(17) 0.3522(9) 0.4967(10) 0.025(3) Uiso 0.39(2) 1 d . . P A 1
C15A C 0.4235(12) 0.3492(9) 0.4079(10) 0.023(3) Uiso 0.39(2) 1 d . . P A 1
C16A C 0.3461(12) 0.3914(9) 0.3656(11) 0.029(3) Uiso 0.39(2) 1 d . . P A 1
H16A H 0.287703 0.422137 0.392612 0.034 Uiso 0.39(2) 1 calc R U P A 1
C17A C 0.3472(12) 0.3923(10) 0.2842(15) 0.025(3) Uani 0.39(2) 1 d . . P A 1
C18A C 0.2722(12) 0.4582(9) 0.2475(11) 0.037(3) Uani 0.39(2) 1 d . . P A 1
H18D H 0.198581 0.411887 0.199556 0.056 Uiso 0.39(2) 1 calc R U P A 1
H18E H 0.331500 0.505695 0.228074 0.056 Uiso 0.39(2) 1 calc R U P A 1
H18F H 0.238520 0.499241 0.291335 0.056 Uiso 0.39(2) 1 calc R U P A 1
N3A N 0.5295(11) 0.1927(5) 0.0720(6) 0.037(2) Uani 0.63(2) 1 d . . P A 1
C19A C 0.4492(14) 0.2287(8) 0.0249(8) 0.047(3) Uani 0.63(2) 1 d . . P A 1
H19A H 0.395089 0.266374 0.050598 0.056 Uiso 0.63(2) 1 calc R U P A 1
C20A C 0.4436(17) 0.2123(10) -0.0601(8) 0.057(3) Uani 0.63(2) 1 d . . P A 1
H20A H 0.388996 0.241446 -0.091002 0.068 Uiso 0.63(2) 1 calc R U P A 1
C21A C 0.5160(17) 0.1544(8) -0.0999(6) 0.054(3) Uani 0.63(2) 1 d . . P A 1
H21A H 0.510128 0.140452 -0.158696 0.065 Uiso 0.63(2) 1 calc R U P A 1
C22A C 0.5986(16) 0.1165(7) -0.0514(5) 0.044(3) Uani 0.63(2) 1 d . . P A 1
H22A H 0.651798 0.077254 -0.076518 0.053 Uiso 0.63(2) 1 calc R U P A 1
C24A C 0.6911(16) 0.1019(14) 0.0936(11) 0.033(3) Uani 0.63(2) 1 d . . P A 1
C25A C 0.7684(15) 0.0424(7) 0.0616(5) 0.037(2) Uani 0.63(2) 1 d . . P A 1
H25A H 0.765171 0.025998 0.002970 0.044 Uiso 0.63(2) 1 calc R U P A 1
C26A C 0.8527(11) 0.0039(6) 0.1108(5) 0.037(2) Uiso 0.63(2) 1 d . . P A 1
C27A C 0.9269(14) -0.0657(8) 0.0690(8) 0.039(2) Uani 0.63(2) 1 d . . P A 1
H27D H 0.898120 -0.083503 0.007362 0.058 Uiso 0.63(2) 1 calc R U P A 1
H27E H 0.910052 -0.129934 0.083796 0.058 Uiso 0.63(2) 1 calc R U P A 1
H27F H 1.021192 -0.029136 0.088441 0.058 Uiso 0.63(2) 1 calc R U P A 1
C23A C 0.6026(14) 0.1367(6) 0.0343(5) 0.038(2) Uani 0.63(2) 1 d . . P A 1
O3A O 0.5058(11) 0.2993(9) 0.3769(7) 0.024(2) Uiso 0.39(2) 1 d . . P A 1
O4A O 0.4052(13) 0.3400(11) 0.2354(10) 0.030(2) Uani 0.39(2) 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Ho02 Ho01 Ho03 60.124(8) . . ?
O8 Ho01 Ho02 41.99(5) . . ?
O8 Ho01 Ho03 42.38(6) . . ?
O8 Ho01 O9 134.47(9) . . ?
O8 Ho01 N1 134.35(9) . . ?
O1 Ho01 Ho02 41.00(5) . . ?
O1 Ho01 Ho03 100.87(6) . . ?
O1 Ho01 O8 75.97(8) . . ?
O1 Ho01 O7 72.09(8) . . ?
O1 Ho01 O5 141.43(8) . . ?
O1 Ho01 O12 87.61(9) . . ?
O1 Ho01 O9 100.57(9) . . ?
O1 Ho01 N1 64.66(9) . . ?
O7 Ho01 Ho02 41.68(6) . . ?
O7 Ho01 Ho03 40.03(5) . . ?
O7 Ho01 O8 60.20(8) . . ?
O7 Ho01 O9 75.36(9) . . ?
O7 Ho01 N1 122.43(9) . . ?
O5 Ho01 Ho02 100.60(7) . . ?
O5 Ho01 Ho03 40.57(6) . . ?
O5 Ho01 O8 72.17(9) . . ?
O5 Ho01 O7 73.49(8) . . ?
O5 Ho01 O9 86.98(10) . . ?
O5 Ho01 N1 152.53(10) . . ?
O6 Ho01 Ho02 171.36(7) . . ?
O6 Ho01 Ho03 114.26(7) . . ?
O6 Ho01 O8 129.36(9) . . ?
O6 Ho01 O1 144.77(9) . . ?
O6 Ho01 O7 138.82(9) . . ?
O6 Ho01 O5 73.74(9) . . ?
O6 Ho01 O12 76.96(9) . . ?
O6 Ho01 O9 78.69(10) . . ?
O6 Ho01 N1 81.15(10) . . ?
O12 Ho01 Ho02 98.79(6) . . ?
O12 Ho01 Ho03 112.63(6) . . ?
O12 Ho01 O8 77.79(8) . . ?
O12 Ho01 O7 136.36(9) . . ?
O12 Ho01 O5 105.99(9) . . ?
O12 Ho01 O9 147.71(9) . . ?
O12 Ho01 N1 78.39(10) . . ?
O9 Ho01 Ho02 107.88(7) . . ?
O9 Ho01 Ho03 96.57(7) . . ?
O9 Ho01 N1 77.19(10) . . ?
N1 Ho01 Ho02 105.55(7) . . ?
N1 Ho01 Ho03 162.24(7) . . ?
Ho01 Ho02 Ho03 60.869(7) . . ?
O8 Ho02 Ho01 41.97(6) . . ?
O8 Ho02 Ho03 42.86(6) . . ?
O8 Ho02 O11 133.53(9) . . ?
O8 Ho02 O3B 73.63(17) . . ?
O8 Ho02 N2B 118.9(3) . . ?
O8 Ho02 N2A 125.7(5) . . ?
O1 Ho02 Ho01 41.53(5) . . ?
O1 Ho02 Ho03 102.14(5) . . ?
O1 Ho02 O8 76.42(8) . . ?
O1 Ho02 O7 72.67(8) . . ?
O1 Ho02 O13 88.00(9) . . ?
O1 Ho02 O11 92.52(9) . . ?
O1 Ho02 O3B 140.0(2) . . ?
O1 Ho02 N2B 156.3(3) . . ?
O1 Ho02 N2A 145.5(4) . . ?
O2 Ho02 Ho01 115.96(7) . . ?
O2 Ho02 Ho03 172.53(6) . . ?
O2 Ho02 O8 139.97(9) . . ?
O2 Ho02 O1 74.43(9) . . ?
O2 Ho02 O7 132.36(8) . . ?
O2 Ho02 O13 76.18(9) . . ?
O2 Ho02 O11 74.78(9) . . ?
O2 Ho02 O3B 143.6(2) . . ?
O2 Ho02 N2B 83.1(3) . . ?
O2 Ho02 N2A 72.5(4) . . ?
O7 Ho02 Ho01 41.85(5) . . ?
O7 Ho02 Ho03 40.49(5) . . ?
O7 Ho02 O8 60.30(8) . . ?
O7 Ho02 O11 73.28(9) . . ?
O7 Ho02 O3B 69.7(3) . . ?
O7 Ho02 N2B 129.9(3) . . ?
O7 Ho02 N2A 139.5(4) . . ?
O13 Ho02 Ho01 97.89(6) . . ?
O13 Ho02 Ho03 110.58(7) . . ?
O13 Ho02 O8 75.96(9) . . ?
O13 Ho02 O7 134.97(8) . . ?
O13 Ho02 O11 149.67(9) . . ?
O13 Ho02 O3B 109.4(2) . . ?
O13 Ho02 N2B 79.4(3) . . ?
O13 Ho02 N2A 74.8(4) . . ?
O11 Ho02 Ho01 102.48(7) . . ?
O11 Ho02 Ho03 98.96(7) . . ?
O11 Ho02 O3B 89.31(19) . . ?
O11 Ho02 N2B 88.6(3) . . ?
O11 Ho02 N2A 88.3(5) . . ?
O3B Ho02 Ho01 99.2(2) . . ?
O3B Ho02 Ho03 38.4(2) . . ?
O3B Ho02 N2B 63.7(3) . . ?
N2B Ho02 Ho01 159.8(3) . . ?
N2B Ho02 Ho03 101.1(3) . . ?
N2A Ho02 Ho01 167.6(5) . . ?
N2A Ho02 Ho03 111.8(4) . . ?
O3A Ho02 Ho01 105.2(3) . . ?
O3A Ho02 Ho03 44.5(3) . . ?
O3A Ho02 O8 75.5(3) . . ?
O3A Ho02 O1 146.7(3) . . ?
O3A Ho02 O2 138.7(3) . . ?
O3A Ho02 O7 78.0(3) . . ?
O3A Ho02 O13 102.2(3) . . ?
O3A Ho02 O11 93.9(3) . . ?
O3A Ho02 N2A 67.5(4) . . ?
Cl1 Ho03 Ho02 104.01(3) . . ?
O8 Ho03 Ho02 41.44(5) . . ?
O8 Ho03 Cl1 79.55(6) . . ?
O8 Ho03 N3A 127.32(17) . . ?
O8 Ho03 O3A 69.2(3) . . ?
O7 Ho03 Ho02 40.85(6) . . ?
O7 Ho03 Cl1 138.75(7) . . ?
O7 Ho03 O8 59.58(8) . . ?
O7 Ho03 O5 73.99(8) . . ?
O7 Ho03 O10 73.76(9) . . ?
O7 Ho03 N3B 132.7(4) . . ?
O7 Ho03 N3A 122.7(3) . . ?
O7 Ho03 O3A 72.7(3) . . ?
O7 Ho03 O4A 123.0(3) . . ?
O5 Ho03 Ho02 99.53(6) . . ?
O5 Ho03 Cl1 99.22(7) . . ?
O5 Ho03 O8 71.03(8) . . ?
O5 Ho03 O10 91.68(11) . . ?
O5 Ho03 N3A 62.0(2) . . ?
O5 Ho03 O3A 137.2(3) . . ?
O5 Ho03 O4A 154.8(4) . . ?
O3B Ho03 Ho02 42.49(18) . . ?
O3B Ho03 Cl1 92.6(2) . . ?
O3B Ho03 O8 75.9(2) . . ?
O3B Ho03 O7 73.42(16) . . ?
O3B Ho03 O5 142.02(19) . . ?
O3B Ho03 O10 97.5(3) . . ?
O3B Ho03 O4B 75.4(3) . . ?
O3B Ho03 N3B 148.0(4) . . ?
O10 Ho03 Ho02 104.28(7) . . ?
O10 Ho03 Cl1 147.43(7) . . ?
O10 Ho03 O8 132.95(8) . . ?
O10 Ho03 N3A 72.78(18) . . ?
O10 Ho03 O3A 103.9(3) . . ?
O4B Ho03 Ho02 117.2(3) . . ?
O4B Ho03 Cl1 83.0(2) . . ?
O4B Ho03 O8 145.5(3) . . ?
O4B Ho03 O7 127.6(2) . . ?
O4B Ho03 O5 141.7(3) . . ?
O4B Ho03 O10 69.9(3) . . ?
O4B Ho03 N3B 73.3(4) . . ?
N3B Ho03 Ho02 169.5(3) . . ?
N3B Ho03 Cl1 77.5(3) . . ?
N3B Ho03 O8 130.3(3) . . ?
N3B Ho03 O5 70.0(3) . . ?
N3B Ho03 O10 77.7(3) . . ?
N3A Ho03 Ho02 160.8(2) . . ?
N3A Ho03 Cl1 85.4(2) . . ?
O3A Ho03 Ho02 38.3(3) . . ?
O3A Ho03 Cl1 88.7(3) . . ?
O3A Ho03 N3A 160.7(4) . . ?
O4A Ho03 Ho02 105.1(4) . . ?
O4A Ho03 Cl1 79.8(3) . . ?
O4A Ho03 O8 132.4(4) . . ?
O4A Ho03 O10 77.6(3) . . ?
O4A Ho03 N3A 92.9(4) . . ?
O4A Ho03 O3A 67.9(4) . . ?
Ho01 O8 Ho02 96.04(8) . . ?
Ho01 O8 Ho03 96.66(9) . . ?
Ho01 O8 H8 120.8 . . ?
Ho02 O8 Ho03 95.70(8) . . ?
Ho02 O8 H8 120.8 . . ?
Ho03 O8 H8 120.8 . . ?
Ho02 O1 Ho01 97.47(8) . . ?
C6 O1 Ho01 127.1(2) . . ?
C6 O1 Ho02 135.4(2) . . ?
C8 O2 Ho02 136.6(2) . . ?
Ho01 O7 H7 119.2 . . ?
Ho02 O7 Ho01 96.47(9) . . ?
Ho02 O7 H7 119.2 . . ?
Ho03 O7 Ho01 99.43(8) . . ?
Ho03 O7 Ho02 98.66(9) . . ?
Ho03 O7 H7 119.2 . . ?
Ho03 O5 Ho01 98.81(9) . . ?
C24B O5 Ho01 143.0(12) . . ?
C24B O5 Ho03 118.1(12) . . ?
C24A O5 Ho01 127.7(7) . . ?
C24A O5 Ho03 131.6(7) . . ?
Ho02 O13 H13A 124.8 . . ?
Ho02 O13 H13B 124.9 . . ?
H13A O13 H13B 104.5 . . ?
C26B O6 Ho01 130.2(7) . . ?
C26A O6 Ho01 142.3(5) . . ?
Ho02 O11 H11A 109.5 . . ?
Ho02 O11 H11B 109.4 . . ?
H11A O11 H11B 104.5 . . ?
Ho01 O12 H12A 126.7 . . ?
Ho01 O12 H12B 126.0 . . ?
H12A O12 H12B 104.5 . . ?
Ho03 O3B Ho02 99.1(2) . . ?
C15B O3B Ho02 126.5(7) . . ?
C15B O3B Ho03 132.3(6) . . ?
Ho01 O9 H9A 109.7 . . ?
Ho01 O9 H9B 109.5 . . ?
H9A O9 H9B 104.3 . . ?
Ho03 O10 H10A 110.0 . . ?
Ho03 O10 H10B 109.7 . . ?
H10A O10 H10B 104.1 . . ?
C17B O4B Ho03 133.0(7) . . ?
C5 N1 Ho01 118.4(2) . . ?
C1 N1 Ho01 123.2(3) . . ?
C1 N1 C5 118.4(3) . . ?
C14B N2B Ho02 120.7(9) . . ?
C10B N2B Ho02 120.2(9) . . ?
C10B N2B C14B 118.0(13) . . ?
N1 C5 C6 115.0(3) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 123.7(3) . . ?
O1 C6 C5 114.7(3) . . ?
O1 C6 C7 123.7(3) . . ?
C7 C6 C5 121.6(3) . . ?
C23B N3B Ho03 116.8(9) . . ?
C19B N3B Ho03 123.4(9) . . ?
C19B N3B C23B 119.2(12) . . ?
O2 C8 C7 124.8(3) . . ?
O2 C8 C9 117.5(4) . . ?
C7 C8 C9 117.7(4) . . ?
C6 C7 C8 124.9(3) . . ?
C6 C7 H7A 117.5 . . ?
C8 C7 H7A 117.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
O5 C24B C25B 116(2) . . ?
O5 C24B C23B 119(2) . . ?
C25B C24B C23B 126(2) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C8 C9 H9C 109.5 . . ?
C8 C9 H9D 109.5 . . ?
C8 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
N2B C14B C15B 114.1(9) . . ?
N2B C14B C13B 121.2(12) . . ?
C13B C14B C15B 124.7(8) . . ?
O6 C26B C25B 128.6(12) . . ?
O6 C26B C27B 111.5(11) . . ?
C25B C26B C27B 119.7(13) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C24B C25B C26B 128(2) . . ?
C24B C25B H25B 116.0 . . ?
C26B C25B H25B 116.0 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N3B C23B C24B 116.1(15) . . ?
N3B C23B C22B 122.4(13) . . ?
C22B C23B C24B 121.5(16) . . ?
O3B C15B C14B 114.3(8) . . ?
O3B C15B C16B 125.1(10) . . ?
C16B C15B C14B 120.5(7) . . ?
O4B C17B C16B 123.7(12) . . ?
O4B C17B C18B 116.8(9) . . ?
C16B C17B C18B 119.4(12) . . ?
N2B C10B H10C 117.8 . . ?
N2B C10B C11B 124.4(12) . . ?
C11B C10B H10C 117.8 . . ?
C15B C16B C17B 124.9(10) . . ?
C15B C16B H16B 117.5 . . ?
C17B C16B H16B 117.5 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C23B C22B H22B 120.9 . . ?
C21B C22B C23B 118.3(12) . . ?
C21B C22B H22B 120.9 . . ?
C14B C13B H13C 120.2 . . ?
C12B C13B C14B 119.5(10) . . ?
C12B C13B H13C 120.2 . . ?
C10B C11B H11C 121.8 . . ?
C12B C11B C10B 116.3(10) . . ?
C12B C11B H11C 121.8 . . ?
N3B C19B H19B 119.3 . . ?
N3B C19B C20B 121.4(12) . . ?
C20B C19B H19B 119.3 . . ?
C13B C12B C11B 120.4(10) . . ?
C13B C12B H12C 119.8 . . ?
C11B C12B H12C 119.8 . . ?
C22B C21B H21B 119.3 . . ?
C22B C21B C20B 121.4(12) . . ?
C20B C21B H21B 119.3 . . ?
C19B C20B H20B 121.4 . . ?
C21B C20B C19B 117.2(12) . . ?
C21B C20B H20B 121.4 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C10A N2A Ho02 128.2(14) . . ?
C14A N2A Ho02 113.0(12) . . ?
C14A N2A C10A 118.1(19) . . ?
N2A C10A H10D 117.4 . . ?
N2A C10A C11A 125.1(16) . . ?
C11A C10A H10D 117.4 . . ?
C10A C11A H11D 122.0 . . ?
C12A C11A C10A 116.1(13) . . ?
C12A C11A H11D 122.0 . . ?
C11A C12A H12D 119.3 . . ?
C11A C12A C13A 121.3(14) . . ?
C13A C12A H12D 119.3 . . ?
C12A C13A H13D 120.9 . . ?
C12A C13A C14A 118.2(14) . . ?
C14A C13A H13D 120.9 . . ?
N2A C14A C13A 121.0(15) . . ?
N2A C14A C15A 117.6(14) . . ?
C13A C14A C15A 121.4(14) . . ?
C16A C15A C14A 122.1(13) . . ?
O3A C15A C14A 112.7(12) . . ?
O3A C15A C16A 125.2(12) . . ?
C15A C16A H16A 118.4 . . ?
C15A C16A C17A 123.3(12) . . ?
C17A C16A H16A 118.4 . . ?
C16A C17A C18A 118.8(12) . . ?
O4A C17A C16A 124.9(12) . . ?
O4A C17A C18A 116.3(15) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A N3A Ho03 121.1(7) . . ?
C23A N3A Ho03 120.2(4) . . ?
C23A N3A C19A 118.6(8) . . ?
N3A C19A H19A 119.2 . . ?
N3A C19A C20A 121.7(9) . . ?
C20A C19A H19A 119.2 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.6(9) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 121.1 . . ?
C20A C21A C22A 117.8(8) . . ?
C22A C21A H21A 121.1 . . ?
C21A C22A H22A 120.3 . . ?
C21A C22A C23A 119.5(9) . . ?
C23A C22A H22A 120.3 . . ?
O5 C24A C25A 128.9(13) . . ?
O5 C24A C23A 111.7(12) . . ?
C25A C24A C23A 119.2(14) . . ?
C24A C25A H25A 118.0 . . ?
C24A C25A C26A 123.9(9) . . ?
C26A C25A H25A 118.0 . . ?
O6 C26A C25A 120.1(7) . . ?
O6 C26A C27A 119.9(7) . . ?
C25A C26A C27A 119.8(7) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N3A C23A C22A 121.8(7) . . ?
N3A C23A C24A 114.1(9) . . ?
C22A C23A C24A 124.1(11) . . ?
Ho02 O3A Ho03 97.2(4) . . ?
C15A O3A Ho02 127.2(8) . . ?
C15A O3A Ho03 135.5(8) . . ?
C17A O4A Ho03 141.9(10) . . ?
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
Ho01 Ho02 3.4957(3) . ?
Ho01 Ho03 3.5621(4) . ?
Ho01 O8 2.351(2) . ?
Ho01 O1 2.337(2) . ?
Ho01 O7 2.347(2) . ?
Ho01 O5 2.347(2) . ?
Ho01 O6 2.260(2) . ?
Ho01 O12 2.340(3) . ?
Ho01 O9 2.352(3) . ?
Ho01 N1 2.519(3) . ?
Ho02 Ho03 3.5360(4) . ?
Ho02 O8 2.352(2) . ?
Ho02 O1 2.313(2) . ?
Ho02 O2 2.292(2) . ?
Ho02 O7 2.339(2) . ?
Ho02 O13 2.322(3) . ?
Ho02 O11 2.374(2) . ?
Ho02 O3B 2.419(8) . ?
Ho02 N2B 2.500(18) . ?
Ho02 N2A 2.54(3) . ?
Ho02 O3A 2.208(12) . ?
Ho03 Cl1 2.6728(10) . ?
Ho03 O8 2.417(2) . ?
Ho03 O7 2.322(2) . ?
Ho03 O5 2.344(3) . ?
Ho03 O3B 2.224(10) . ?
Ho03 O10 2.381(3) . ?
Ho03 O4B 2.318(9) . ?
Ho03 N3B 2.338(12) . ?
Ho03 N3A 2.615(11) . ?
Ho03 O3A 2.500(11) . ?
Ho03 O4A 2.361(15) . ?
O8 H8 0.839(10) . ?
O1 C6 1.303(4) . ?
O2 C8 1.245(5) . ?
O7 H7 0.79(5) . ?
O5 C24B 1.27(3) . ?
O5 C24A 1.351(19) . ?
O13 H13A 0.8705 . ?
O13 H13B 0.8700 . ?
O6 C26B 1.320(12) . ?
O6 C26A 1.241(8) . ?
O11 H11A 0.8708 . ?
O11 H11B 0.8704 . ?
O12 H12A 0.8697 . ?
O12 H12B 0.8704 . ?
O3B C15B 1.288(10) . ?
O9 H9A 0.8746 . ?
O9 H9B 0.8747 . ?
O10 H10A 0.8786 . ?
O10 H10B 0.8787 . ?
O4B C17B 1.253(16) . ?
N1 C5 1.346(4) . ?
N1 C1 1.341(5) . ?
N2B C14B 1.353(12) . ?
N2B C10B 1.324(13) . ?
C5 C6 1.487(5) . ?
C5 C4 1.394(5) . ?
C6 C7 1.380(5) . ?
N3B C23B 1.342(16) . ?
N3B C19B 1.34(2) . ?
C8 C7 1.424(6) . ?
C8 C9 1.508(5) . ?
C7 H7A 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.367(6) . ?
C24B C25B 1.33(3) . ?
C24B C23B 1.48(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(7) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C14B C15B 1.506(13) . ?
C14B C13B 1.391(14) . ?
C26B C25B 1.42(2) . ?
C26B C27B 1.48(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C25B H25B 0.9500 . ?
C2 H2 0.9500 . ?
C23B C22B 1.367(19) . ?
C15B C16B 1.349(13) . ?
C17B C16B 1.425(12) . ?
C17B C18B 1.496(15) . ?
C10B H10C 0.9500 . ?
C10B C11B 1.41(2) . ?
C16B H16B 0.9500 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.36(2) . ?
C13B H13C 0.9500 . ?
C13B C12B 1.370(15) . ?
C11B H11C 0.9500 . ?
C11B C12B 1.377(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.40(2) . ?
C12B H12C 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C20B 1.374(19) . ?
C20B H20B 0.9500 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
N2A C10A 1.342(16) . ?
N2A C14A 1.33(2) . ?
C10A H10D 0.9500 . ?
C10A C11A 1.37(3) . ?
C11A H11D 0.9500 . ?
C11A C12A 1.369(19) . ?
C12A H12D 0.9500 . ?
C12A C13A 1.382(18) . ?
C13A H13D 0.9500 . ?
C13A C14A 1.41(3) . ?
C14A C15A 1.498(14) . ?
C15A C16A 1.340(19) . ?
C15A O3A 1.334(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(18) . ?
C17A C18A 1.533(18) . ?
C17A O4A 1.29(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
N3A C19A 1.345(13) . ?
N3A C23A 1.345(12) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.384(15) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.369(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.393(13) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.394(12) . ?
C24A C25A 1.37(2) . ?
C24A C23A 1.516(16) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.417(12) . ?
C26A C27A 1.496(12) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
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
Ho01 O1 C6 C5 1.8(4) . . . . ?
Ho01 O1 C6 C7 -179.4(3) . . . . ?
Ho01 O5 C24B C25B 2(4) . . . . ?
Ho01 O5 C24B C23B -172.3(7) . . . . ?
Ho01 O5 C24A C25A 17(2) . . . . ?
Ho01 O5 C24A C23A -168.4(5) . . . . ?
Ho01 O6 C26B C25B 6.5(17) . . . . ?
Ho01 O6 C26B C27B -178.3(9) . . . . ?
Ho01 O6 C26A C25A -14.7(13) . . . . ?
Ho01 O6 C26A C27A 170.4(6) . . . . ?
Ho01 N1 C5 C6 -3.3(4) . . . . ?
Ho01 N1 C5 C4 177.6(3) . . . . ?
Ho01 N1 C1 C2 -178.3(4) . . . . ?
Ho02 O1 C6 C5 -175.3(2) . . . . ?
Ho02 O1 C6 C7 3.6(5) . . . . ?
Ho02 O2 C8 C7 4.1(6) . . . . ?
Ho02 O2 C8 C9 -176.9(3) . . . . ?
Ho02 O3B C15B C14B -4.2(9) . . . . ?
Ho02 O3B C15B C16B 172.2(6) . . . . ?
Ho02 N2B C14B C15B -10.6(12) . . . . ?
Ho02 N2B C14B C13B 167.3(7) . . . . ?
Ho02 N2B C10B C11B -170.9(9) . . . . ?
Ho02 N2A C10A C11A -165.3(14) . . . . ?
Ho02 N2A C14A C13A 168.8(10) . . . . ?
Ho02 N2A C14A C15A -9.1(18) . . . . ?
Ho03 O5 C24B C25B 179.5(14) . . . . ?
Ho03 O5 C24B C23B 5(3) . . . . ?
Ho03 O5 C24A C25A 178.3(9) . . . . ?
Ho03 O5 C24A C23A -7.6(15) . . . . ?
Ho03 O3B C15B C14B 155.8(6) . . . . ?
Ho03 O3B C15B C16B -27.9(12) . . . . ?
Ho03 O4B C17B C16B 4.1(17) . . . . ?
Ho03 O4B C17B C18B -177.1(7) . . . . ?
Ho03 N3B C23B C24B 6.6(17) . . . . ?
Ho03 N3B C23B C22B -174.1(10) . . . . ?
Ho03 N3B C19B C20B 171.9(10) . . . . ?
Ho03 N3A C19A C20A 176.9(9) . . . . ?
Ho03 N3A C23A C22A -178.1(7) . . . . ?
Ho03 N3A C23A C24A 0.0(11) . . . . ?
O1 C6 C7 C8 -1.4(6) . . . . ?
O2 C8 C7 C6 -2.2(6) . . . . ?
O5 C24B C25B C26B 7(3) . . . . ?
O5 C24B C23B N3B -8(3) . . . . ?
O5 C24B C23B C22B 172.8(16) . . . . ?
O5 C24A C25A C26A -5(2) . . . . ?
O5 C24A C23A N3A 4.0(14) . . . . ?
O5 C24A C23A C22A -178.0(9) . . . . ?
O6 C26B C25B C24B -12(3) . . . . ?
O3B C15B C16B C17B 5.0(14) . . . . ?
O4B C17B C16B C15B 6.5(17) . . . . ?
N1 C5 C6 O1 1.2(4) . . . . ?
N1 C5 C6 C7 -177.6(3) . . . . ?
N1 C5 C4 C3 1.5(6) . . . . ?
N1 C1 C2 C3 0.0(8) . . . . ?
N2B C14B C15B O3B 9.4(10) . . . . ?
N2B C14B C15B C16B -167.2(9) . . . . ?
N2B C14B C13B C12B 3.0(15) . . . . ?
N2B C10B C11B C12B 3.9(18) . . . . ?
C5 N1 C1 C2 1.3(7) . . . . ?
C5 C6 C7 C8 177.3(3) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C6 C5 C4 C3 -177.6(4) . . . . ?
N3B C23B C22B C21B 4(2) . . . . ?
N3B C19B C20B C21B -1(2) . . . . ?
C4 C5 C6 O1 -179.7(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C4 C3 C2 C1 -0.6(7) . . . . ?
C24B C23B C22B C21B -177.0(16) . . . . ?
C9 C8 C7 C6 178.7(4) . . . . ?
C14B N2B C10B C11B -3(2) . . . . ?
C14B C15B C16B C17B -178.9(8) . . . . ?
C14B C13B C12B C11B -1.8(17) . . . . ?
C1 N1 C5 C6 177.1(4) . . . . ?
C1 N1 C5 C4 -2.1(6) . . . . ?
C25B C24B C23B N3B 178.2(19) . . . . ?
C25B C24B C23B C22B -1(3) . . . . ?
C23B N3B C19B C20B 1(2) . . . . ?
C23B C24B C25B C26B -178.4(17) . . . . ?
C23B C22B C21B C20B -2.8(19) . . . . ?
C15B C14B C13B C12B -179.3(9) . . . . ?
C10B N2B C14B C15B -178.7(10) . . . . ?
C10B N2B C14B C13B -0.8(17) . . . . ?
C10B C11B C12B C13B -1.5(16) . . . . ?
C27B C26B C25B C24B 173(2) . . . . ?
C22B C21B C20B C19B 1.3(19) . . . . ?
C13B C14B C15B O3B -168.5(8) . . . . ?
C13B C14B C15B C16B 15.0(11) . . . . ?
C19B N3B C23B C24B 177.6(16) . . . . ?
C19B N3B C23B C22B -3.0(19) . . . . ?
C18B C17B C16B C15B -172.3(7) . . . . ?
N2A C10A C11A C12A -4(3) . . . . ?
N2A C14A C15A C16A -165.4(14) . . . . ?
N2A C14A C15A O3A 15.7(18) . . . . ?
C10A N2A C14A C13A -2(3) . . . . ?
C10A N2A C14A C15A 179.7(15) . . . . ?
C10A C11A C12A C13A 1(2) . . . . ?
C11A C12A C13A C14A 0(2) . . . . ?
C12A C13A C14A N2A 0(2) . . . . ?
C12A C13A C14A C15A 178.1(13) . . . . ?
C13A C14A C15A C16A 16.6(19) . . . . ?
C13A C14A C15A O3A -162.2(12) . . . . ?
C14A N2A C10A C11A 4(3) . . . . ?
C14A C15A C16A C17A 178.1(11) . . . . ?
C14A C15A O3A Ho02 -16.3(15) . . . . ?
C14A C15A O3A Ho03 168.8(9) . . . . ?
C15A C16A C17A C18A -169.9(11) . . . . ?
C15A C16A C17A O4A 11(2) . . . . ?
C16A C15A O3A Ho02 165.0(9) . . . . ?
C16A C15A O3A Ho03 -10(2) . . . . ?
C16A C17A O4A Ho03 -7(2) . . . . ?
C18A C17A O4A Ho03 174.4(11) . . . . ?
N3A C19A C20A C21A 2.9(18) . . . . ?
C19A N3A C23A C22A 0.9(13) . . . . ?
C19A N3A C23A C24A 178.9(10) . . . . ?
C19A C20A C21A C22A -2.5(17) . . . . ?
C20A C21A C22A C23A 1.3(15) . . . . ?
C21A C22A C23A N3A -0.5(14) . . . . ?
C21A C22A C23A C24A -178.4(11) . . . . ?
C24A C25A C26A O6 1.4(15) . . . . ?
C24A C25A C26A C27A 176.3(11) . . . . ?
C25A C24A C23A N3A 178.7(10) . . . . ?
C25A C24A C23A C22A -3.3(18) . . . . ?
C23A N3A C19A C20A -2.0(15) . . . . ?
C23A C24A C25A C26A -178.8(9) . . . . ?
O3A C15A C16A C17A -3(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.319 0.500 0.000 478.7 144.9 '6 Cl,4 H2O'
