#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:36:34 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249334.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_7249334
loop_
_publ_author_name
'Abbas, Muhammad'
'Degani, Murtaza'
'Sheybani, Simin'
'Shah, Tejas'
'Joy, Monu'
'Balkus, Kenneth J.'
_publ_section_title
;
 Synthesis and characterization of holmium based metal--organic frameworks
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5567
_journal_page_last               5573
_journal_paper_doi               10.1039/D4CE00592A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H37 Ho2 N7 O16, C3 H7 N O'
_chemical_formula_sum            'C39 H44 Ho2 N8 O17'
_chemical_formula_weight         1226.68
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.0480(10)
_cell_angle_beta                 84.5140(10)
_cell_angle_gamma                70.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8693(2)
_cell_length_b                   13.6840(4)
_cell_length_c                   19.1526(5)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.411
_cell_measurement_theta_min      2.229
_cell_volume                     2325.88(10)
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_publication_material
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'I\mS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.0628
_exptl_absorpt_correction_T_min  0.0379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     1563
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+6.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7484
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00592a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7249334--7249335.cif.'
_cod_database_code               7249334
_shelx_shelxl_version_number     2019/1
_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   0.746
_shelx_estimated_absorpt_t_max   0.846
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
Ho1 Ho 0.61240(2) 0.93174(2) 0.21171(2) 0.01775(5) Uani 1 1 d . U . . .
Ho2 Ho 0.82442(2) 0.49958(2) 0.30500(2) 0.02516(5) Uani 1 1 d D U . . .
O1 O -0.2886(3) 0.9890(2) 0.29590(14) 0.0249(6) Uani 1 1 d . U . . .
O2 O -0.1363(3) 0.9042(2) 0.22378(15) 0.0294(6) Uani 1 1 d . U . . .
O3 O 0.3772(3) 0.9103(3) 0.21645(16) 0.0343(7) Uani 1 1 d . U . . .
O4 O 0.4121(3) 1.0169(2) 0.27475(16) 0.0303(6) Uani 1 1 d . U . . .
O5 O 0.4570(4) 0.9793(2) -0.08689(16) 0.0464(9) Uani 1 1 d . U . . .
O6 O 0.3893(4) 0.8897(2) -0.14473(16) 0.0442(8) Uani 1 1 d . U . . .
O7 O 0.6727(3) 0.6293(2) 0.21697(15) 0.0323(6) Uani 1 1 d . U . . .
O8 O 0.6886(3) 0.7924(2) 0.15901(14) 0.0248(6) Uani 1 1 d . U . . .
O9 O 0.9637(4) 0.6585(3) 0.65773(17) 0.0520(9) Uani 1 1 d . U . . .
O10 O 1.0941(3) 0.5922(2) 0.57270(15) 0.0384(7) Uani 1 1 d . U . . .
O11 O 0.8017(4) 0.6349(3) 0.35789(18) 0.0525(9) Uani 1 1 d . U . . .
O12 O 0.6312(3) 0.7917(2) 0.31351(14) 0.0262(6) Uani 1 1 d . U . . .
O13 O 0.5960(4) 0.5222(3) 0.3633(2) 0.0633(10) Uani 1 1 d . U . . .
O14 O 1.0185(4) 0.5596(3) 0.2632(3) 0.0682(11) Uani 1 1 d . U . . .
O15A O 0.8871(18) 0.4425(16) 0.1969(8) 0.053(2) Uani 0.392(7) 1 d D U P A 1
O15B O 0.9179(12) 0.4595(10) 0.1932(5) 0.057(2) Uani 0.608(7) 1 d D U P A 2
O16A O 0.7302(14) 0.3717(9) 0.2935(8) 0.065(2) Uani 0.498(7) 1 d D U P A 1
O16B O 0.7609(14) 0.3486(8) 0.3124(8) 0.064(2) Uani 0.502(7) 1 d D U P A 2
O17A O 1.085(3) 0.6939(18) 0.0274(15) 0.123(6) Uani 0.38(3) 1 d D U P B 1
O17B O 1.021(2) 0.6992(11) 0.0432(8) 0.117(4) Uani 0.62(3) 1 d D U P B 2
N1 N 0.0599(4) 0.9917(3) 0.48505(19) 0.0342(8) Uani 1 1 d . U . . .
N2 N 0.5152(4) 0.5026(3) 0.03037(18) 0.0293(7) Uani 1 1 d . U . . .
N3 N 0.5557(3) 0.9773(3) 0.51919(18) 0.0275(7) Uani 1 1 d . U . . .
N4 N 0.3651(4) 0.5871(3) 0.3982(2) 0.0469(10) Uani 1 1 d . U . . .
N5 N 1.1757(5) 0.6422(4) 0.2078(3) 0.0550(11) Uani 1 1 d . U . . .
N6A N 1.077(2) 0.3715(11) 0.1335(11) 0.078(3) Uani 0.392(7) 1 d D U P A 1
N6B N 1.1080(12) 0.3538(8) 0.1422(7) 0.068(2) Uani 0.608(7) 1 d D U P A 2
N7A N 0.5929(18) 0.2615(13) 0.3159(6) 0.063(2) Uani 0.498(7) 1 d D U P A 1
N7B N 0.6081(16) 0.2677(12) 0.3038(7) 0.061(2) Uani 0.502(7) 1 d D U P A 2
N8A N 0.952(2) 0.8716(17) -0.0273(14) 0.078(3) Uani 0.38(3) 1 d D U P B 1
N8B N 0.9465(15) 0.8676(12) -0.0324(9) 0.076(2) Uani 0.62(3) 1 d D U P B 2
C1 C -0.1622(4) 0.9498(3) 0.2749(2) 0.0228(7) Uani 1 1 d . U . . .
C2 C -0.0394(4) 0.9585(3) 0.3107(2) 0.0254(8) Uani 1 1 d . U . . .
C3 C -0.0554(4) 0.9730(3) 0.3805(2) 0.0291(8) Uani 1 1 d . U . . .
H3 H -0.143860 0.977688 0.405933 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0610(4) 0.9805(3) 0.4125(2) 0.0290(8) Uani 1 1 d . U . . .
C5 C 0.1879(4) 0.9790(3) 0.3741(2) 0.0276(8) Uani 1 1 d . U . . .
H5 H 0.265017 0.986839 0.395693 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2022(4) 0.9661(3) 0.3041(2) 0.0256(8) Uani 1 1 d . U . . .
C7 C 0.0894(4) 0.9535(3) 0.2731(2) 0.0244(8) Uani 1 1 d . U . . .
H7 H 0.100483 0.941625 0.226083 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3381(4) 0.9646(3) 0.2623(2) 0.0255(8) Uani 1 1 d . U . . .
C9 C 0.4393(4) 0.8938(3) -0.0887(2) 0.0249(8) Uani 1 1 d . U . . .
C10 C 0.4833(4) 0.7956(3) -0.0245(2) 0.0232(7) Uani 1 1 d . U . . .
C11 C 0.4705(4) 0.6999(3) -0.0285(2) 0.0266(8) Uani 1 1 d . U . . .
H11 H 0.427979 0.697597 -0.070190 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5203(4) 0.6069(3) 0.0291(2) 0.0254(8) Uani 1 1 d . U . . .
C13 C 0.5794(4) 0.6101(3) 0.0911(2) 0.0255(8) Uani 1 1 d . U . . .
H13 H 0.612090 0.546479 0.130443 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5903(4) 0.7075(3) 0.0951(2) 0.0223(7) Uani 1 1 d . U . . .
C15 C 0.5419(4) 0.8004(3) 0.0376(2) 0.0225(7) Uani 1 1 d . U . . .
H15 H 0.548510 0.866763 0.040399 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6553(4) 0.7096(3) 0.1623(2) 0.0235(8) Uani 1 1 d . U . . .
C17 C 0.9816(4) 0.6554(3) 0.5927(2) 0.0303(9) Uani 1 1 d . U . . .
C18 C 0.8641(4) 0.7262(3) 0.5381(2) 0.0271(8) Uani 1 1 d . U . . .
C19 C 0.8521(4) 0.6965(3) 0.4761(2) 0.0260(8) Uani 1 1 d . U . . .
H19 H 0.920831 0.633311 0.467076 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7386(4) 0.7599(3) 0.4271(2) 0.0230(7) Uani 1 1 d . U . . .
C21 C 0.6392(4) 0.8529(3) 0.4395(2) 0.0233(8) Uani 1 1 d . U . . .
H21 H 0.562892 0.896386 0.405718 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6520(4) 0.8823(3) 0.5018(2) 0.0246(8) Uani 1 1 d . U . . .
C23 C 0.7641(4) 0.8187(3) 0.5512(2) 0.0274(8) Uani 1 1 d . U . . .
H23 H 0.772121 0.838641 0.593795 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7234(4) 0.7266(3) 0.3610(2) 0.0273(8) Uani 1 1 d . U . . .
C25 C 0.4817(5) 0.5975(4) 0.3618(3) 0.0434(11) Uani 1 1 d . U . . .
H25 H 0.477863 0.667567 0.332355 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2323(6) 0.6775(5) 0.3923(4) 0.0747(19) Uani 1 1 d . U . . .
H26A H 0.247923 0.743697 0.361472 0.112 Uiso 1 1 calc R U . . .
H26B H 0.201901 0.686087 0.441032 0.112 Uiso 1 1 calc R U . . .
H26C H 0.157140 0.663662 0.370524 0.112 Uiso 1 1 calc R U . . .
C27 C 0.3598(7) 0.4827(5) 0.4435(4) 0.0761(19) Uani 1 1 d . U . . .
H27A H 0.302539 0.456517 0.418768 0.114 Uiso 1 1 calc R U . . .
H27B H 0.315453 0.490414 0.490445 0.114 Uiso 1 1 calc R U . . .
H27C H 0.457874 0.430882 0.451733 0.114 Uiso 1 1 calc R U . . .
C28 C 1.0464(6) 0.6425(5) 0.2307(3) 0.0538(13) Uani 1 1 d . U . . .
H28 H 0.970373 0.709797 0.221708 0.065 Uiso 1 1 calc R U . . .
C29 C 1.2046(7) 0.7407(5) 0.1664(4) 0.079(2) Uani 1 1 d . U . . .
H29A H 1.237015 0.735341 0.117228 0.119 Uiso 1 1 calc R U . . .
H29B H 1.279909 0.750104 0.191096 0.119 Uiso 1 1 calc R U . . .
H29C H 1.116411 0.802982 0.162918 0.119 Uiso 1 1 calc R U . . .
C30 C 1.2952(6) 0.5415(5) 0.2165(4) 0.081(2) Uani 1 1 d . U . . .
H30A H 1.268116 0.482437 0.250738 0.122 Uiso 1 1 calc R U . . .
H30B H 1.379497 0.548134 0.235401 0.122 Uiso 1 1 calc R U . . .
H30C H 1.318507 0.526122 0.169050 0.122 Uiso 1 1 calc R U . . .
C31A C 0.9794(13) 0.4527(11) 0.1513(7) 0.061(2) Uani 0.392(7) 1 d D U P A 1
H31A H 0.980836 0.523702 0.127246 0.073 Uiso 0.392(7) 1 calc R U P A 1
C31B C 1.0093(9) 0.3717(8) 0.1903(5) 0.060(2) Uani 0.608(7) 1 d D U P A 2
H31B H 1.005719 0.310143 0.228492 0.072 Uiso 0.608(7) 1 calc R U P A 2
C32A C 1.194(2) 0.3852(18) 0.0835(11) 0.108(5) Uani 0.392(7) 1 d D U P A 1
H32A H 1.154220 0.436667 0.036823 0.162 Uiso 0.392(7) 1 calc R U P A 1
H32B H 1.251863 0.315329 0.075408 0.162 Uiso 0.392(7) 1 calc R U P A 1
H32C H 1.255213 0.412848 0.104544 0.162 Uiso 0.392(7) 1 calc R U P A 1
C32B C 1.1158(18) 0.4421(11) 0.0772(7) 0.114(4) Uani 0.608(7) 1 d D U P A 2
H32D H 1.020468 0.497633 0.067291 0.170 Uiso 0.608(7) 1 calc R U P A 2
H32E H 1.147056 0.413158 0.035084 0.170 Uiso 0.608(7) 1 calc R U P A 2
H32F H 1.184973 0.474234 0.086276 0.170 Uiso 0.608(7) 1 calc R U P A 2
C33A C 1.101(2) 0.2645(13) 0.1851(10) 0.107(5) Uani 0.392(7) 1 d D U P A 1
H33A H 1.175287 0.251199 0.220585 0.160 Uiso 0.392(7) 1 calc R U P A 1
H33B H 1.133639 0.209247 0.158572 0.160 Uiso 0.392(7) 1 calc R U P A 1
H33C H 1.011379 0.261388 0.210732 0.160 Uiso 0.392(7) 1 calc R U P A 1
C33B C 1.2144(13) 0.2494(9) 0.1444(7) 0.093(4) Uani 0.608(7) 1 d D U P A 2
H33D H 1.204751 0.196502 0.190088 0.140 Uiso 0.608(7) 1 calc R U P A 2
H33E H 1.311152 0.255157 0.141689 0.140 Uiso 0.608(7) 1 calc R U P A 2
H33F H 1.199223 0.225962 0.102946 0.140 Uiso 0.608(7) 1 calc R U P A 2
C34A C 0.6477(12) 0.3353(9) 0.2824(7) 0.064(2) Uani 0.498(7) 1 d D U P A 1
H34A H 0.609002 0.369905 0.234477 0.077 Uiso 0.498(7) 1 calc R U P A 1
C34B C 0.6823(13) 0.3057(9) 0.3338(7) 0.064(2) Uani 0.502(7) 1 d D U P A 2
H34B H 0.666363 0.294778 0.384815 0.077 Uiso 0.502(7) 1 calc R U P A 2
C35A C 0.6207(16) 0.2091(12) 0.3923(6) 0.094(4) Uani 0.498(7) 1 d D U P A 1
H35A H 0.716842 0.205515 0.404437 0.140 Uiso 0.498(7) 1 calc R U P A 1
H35B H 0.616109 0.135685 0.403632 0.140 Uiso 0.498(7) 1 calc R U P A 1
H35C H 0.548225 0.250289 0.420898 0.140 Uiso 0.498(7) 1 calc R U P A 1
C35B C 0.6211(15) 0.2767(11) 0.2267(7) 0.078(3) Uani 0.502(7) 1 d D U P A 2
H35D H 0.535544 0.332923 0.201146 0.116 Uiso 0.502(7) 1 calc R U P A 2
H35E H 0.629246 0.207314 0.218688 0.116 Uiso 0.502(7) 1 calc R U P A 2
H35F H 0.707195 0.295854 0.207818 0.116 Uiso 0.502(7) 1 calc R U P A 2
C36A C 0.4864(13) 0.2418(11) 0.2807(8) 0.075(3) Uani 0.498(7) 1 d D U P A 1
H36A H 0.486586 0.276029 0.228103 0.113 Uiso 0.498(7) 1 calc R U P A 1
H36B H 0.390989 0.272112 0.300590 0.113 Uiso 0.498(7) 1 calc R U P A 1
H36C H 0.508933 0.163638 0.289524 0.113 Uiso 0.498(7) 1 calc R U P A 1
C36B C 0.5131(17) 0.2080(11) 0.3414(10) 0.093(4) Uani 0.502(7) 1 d D U P A 2
H36D H 0.545991 0.136190 0.332967 0.139 Uiso 0.502(7) 1 calc R U P A 2
H36E H 0.414645 0.247321 0.322596 0.139 Uiso 0.502(7) 1 calc R U P A 2
H36F H 0.514657 0.200144 0.393818 0.139 Uiso 0.502(7) 1 calc R U P A 2
C37A C 0.973(3) 0.7753(19) 0.0192(13) 0.087(4) Uani 0.38(3) 1 d D U P B 1
H37A H 0.894955 0.766429 0.050338 0.105 Uiso 0.38(3) 1 calc R U P B 1
C37B C 0.9290(19) 0.7933(13) 0.0263(8) 0.084(3) Uani 0.62(3) 1 d D U P B 2
H37B H 0.846665 0.810581 0.056197 0.101 Uiso 0.62(3) 1 calc R U P B 2
C38A C 1.068(2) 0.895(3) -0.0758(13) 0.081(6) Uani 0.38(3) 1 d D U P B 1
H38A H 1.160729 0.843407 -0.055872 0.121 Uiso 0.38(3) 1 calc R U P B 1
H38B H 1.065692 0.968843 -0.079550 0.121 Uiso 0.38(3) 1 calc R U P B 1
H38C H 1.053499 0.889964 -0.124282 0.121 Uiso 0.38(3) 1 calc R U P B 1
C38B C 1.0673(16) 0.840(2) -0.0823(9) 0.101(5) Uani 0.62(3) 1 d D U P B 2
H38D H 1.128091 0.764605 -0.062544 0.152 Uiso 0.62(3) 1 calc R U P B 2
H38E H 1.124590 0.887703 -0.087558 0.152 Uiso 0.62(3) 1 calc R U P B 2
H38F H 1.029572 0.849087 -0.130184 0.152 Uiso 0.62(3) 1 calc R U P B 2
C39A C 0.816(3) 0.960(2) -0.0316(18) 0.088(6) Uani 0.38(3) 1 d D U P B 1
H39A H 0.768797 0.976337 -0.078212 0.132 Uiso 0.38(3) 1 calc R U P B 1
H39B H 0.835543 1.024125 -0.028150 0.132 Uiso 0.38(3) 1 calc R U P B 1
H39C H 0.753861 0.938875 0.008677 0.132 Uiso 0.38(3) 1 calc R U P B 1
C39B C 0.8383(19) 0.9746(13) -0.0532(10) 0.087(4) Uani 0.62(3) 1 d D U P B 2
H39D H 0.794615 0.985639 -0.099878 0.130 Uiso 0.62(3) 1 calc R U P B 2
H39E H 0.883941 1.029653 -0.058030 0.130 Uiso 0.62(3) 1 calc R U P B 2
H39F H 0.763627 0.980662 -0.015571 0.130 Uiso 0.62(3) 1 calc R U P B 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
_geom_angle_publ_flag
O12 Ho1 O8 80.96(9) . . ?
O12 Ho1 O4 81.80(10) . . ?
O8 Ho1 O4 139.49(9) . . ?
O12 Ho1 O5 150.84(9) . 2_675 ?
O8 Ho1 O5 77.32(10) . 2_675 ?
O4 Ho1 O5 102.53(12) . 2_675 ?
O12 Ho1 O1 79.51(9) . 1_655 ?
O8 Ho1 O1 135.89(9) . 1_655 ?
O4 Ho1 O1 75.38(9) . 1_655 ?
O5 Ho1 O1 129.62(9) 2_675 1_655 ?
O12 Ho1 O6 154.99(9) . 2_675 ?
O8 Ho1 O6 121.12(10) . 2_675 ?
O4 Ho1 O6 86.53(11) . 2_675 ?
O5 Ho1 O6 53.61(9) 2_675 2_675 ?
O1 Ho1 O6 76.17(9) 1_655 2_675 ?
O12 Ho1 O2 88.82(10) . 1_655 ?
O8 Ho1 O2 85.80(9) . 1_655 ?
O4 Ho1 O2 130.12(9) . 1_655 ?
O5 Ho1 O2 108.58(11) 2_675 1_655 ?
O1 Ho1 O2 54.75(9) 1_655 1_655 ?
O6 Ho1 O2 81.91(11) 2_675 1_655 ?
O12 Ho1 O3 77.88(10) . . ?
O8 Ho1 O3 85.65(9) . . ?
O4 Ho1 O3 54.93(9) . . ?
O5 Ho1 O3 81.27(11) 2_675 . ?
O1 Ho1 O3 127.50(9) 1_655 . ?
O6 Ho1 O3 112.91(11) 2_675 . ?
O2 Ho1 O3 165.17(10) 1_655 . ?
O12 Ho1 C8 75.49(11) . . ?
O8 Ho1 C8 112.10(10) . . ?
O4 Ho1 C8 27.60(10) . . ?
O5 Ho1 C8 94.91(12) 2_675 . ?
O1 Ho1 C8 100.62(10) 1_655 . ?
O6 Ho1 C8 103.32(12) 2_675 . ?
O2 Ho1 C8 153.39(10) 1_655 . ?
O3 Ho1 C8 27.64(10) . . ?
O12 Ho1 C1 82.98(10) . 1_655 ?
O8 Ho1 C1 111.27(10) . 1_655 ?
O4 Ho1 C1 102.59(10) . 1_655 ?
O5 Ho1 C1 123.05(11) 2_675 1_655 ?
O1 Ho1 C1 27.21(10) 1_655 1_655 ?
O6 Ho1 C1 78.07(10) 2_675 1_655 ?
O2 Ho1 C1 27.54(10) 1_655 1_655 ?
O3 Ho1 C1 152.13(10) . 1_655 ?
C8 Ho1 C1 127.12(11) . 1_655 ?
O12 Ho1 C9 174.41(10) . 2_675 ?
O8 Ho1 C9 100.28(10) . 2_675 ?
O4 Ho1 C9 93.90(11) . 2_675 ?
O5 Ho1 C9 26.87(10) 2_675 2_675 ?
O1 Ho1 C9 102.94(10) 1_655 2_675 ?
O6 Ho1 C9 26.79(10) 2_675 2_675 ?
O2 Ho1 C9 96.70(11) 1_655 2_675 ?
O3 Ho1 C9 96.73(11) . 2_675 ?
C8 Ho1 C9 99.04(11) . 2_675 ?
C1 Ho1 C9 101.52(11) 1_655 2_675 ?
O7 Ho2 O11 86.27(10) . . ?
O7 Ho2 O16A 90.9(3) . . ?
O11 Ho2 O16A 146.5(4) . . ?
O7 Ho2 O16B 102.3(3) . . ?
O11 Ho2 O16B 145.3(4) . . ?
O7 Ho2 O14 93.63(13) . . ?
O11 Ho2 O14 74.31(14) . . ?
O16A Ho2 O14 139.2(4) . . ?
O16B Ho2 O14 137.2(4) . . ?
O7 Ho2 O15A 74.3(5) . . ?
O11 Ho2 O15A 145.1(4) . . ?
O16A Ho2 O15A 64.1(6) . . ?
O14 Ho2 O15A 78.2(4) . . ?
O7 Ho2 O13 77.72(11) . . ?
O11 Ho2 O13 77.16(15) . . ?
O16A Ho2 O13 69.7(4) . . ?
O16B Ho2 O13 72.1(4) . . ?
O14 Ho2 O13 150.66(15) . . ?
O15A Ho2 O13 124.6(4) . . ?
O7 Ho2 O10 154.74(10) . 2_766 ?
O11 Ho2 O10 75.27(11) . 2_766 ?
O16A Ho2 O10 95.1(3) . 2_766 ?
O14 Ho2 O10 97.69(14) . 2_766 ?
O15A Ho2 O10 130.1(5) . 2_766 ?
O13 Ho2 O10 81.42(11) . 2_766 ?
O7 Ho2 O15B 74.9(3) . . ?
O11 Ho2 O15B 136.1(3) . . ?
O16B Ho2 O15B 78.2(5) . . ?
O14 Ho2 O15B 67.9(3) . . ?
O13 Ho2 O15B 133.8(3) . . ?
O10 Ho2 O15B 130.3(3) 2_766 . ?
O7 Ho2 O9 151.00(10) . 2_766 ?
O11 Ho2 O9 114.81(11) . 2_766 ?
O16A Ho2 O9 81.9(3) . 2_766 ?
O14 Ho2 O9 74.75(14) . 2_766 ?
O15A Ho2 O9 77.3(5) . 2_766 ?
O13 Ho2 O9 124.62(12) . 2_766 ?
O10 Ho2 O9 54.26(10) 2_766 2_766 ?
O7 Ho2 C17 177.29(12) . 2_766 ?
O11 Ho2 C17 93.87(11) . 2_766 ?
O16A Ho2 C17 90.4(3) . 2_766 ?
O16B Ho2 C17 79.1(3) . 2_766 ?
O14 Ho2 C17 83.81(14) . 2_766 ?
O15A Ho2 C17 104.2(5) . 2_766 ?
O13 Ho2 C17 104.95(12) . 2_766 ?
O10 Ho2 C17 27.26(11) 2_766 2_766 ?
O15B Ho2 C17 103.3(3) . 2_766 ?
O9 Ho2 C17 27.16(11) 2_766 2_766 ?
C1 O1 Ho1 92.2(2) . 1_455 ?
C1 O2 Ho1 91.5(2) . 1_455 ?
C8 O3 Ho1 89.2(2) . . ?
C8 O4 Ho1 92.7(2) . . ?
C9 O5 Ho1 93.4(2) . 2_675 ?
C9 O6 Ho1 93.0(2) . 2_675 ?
C16 O7 Ho2 147.6(3) . . ?
C16 O8 Ho1 136.7(2) . . ?
C17 O9 Ho2 90.9(2) . 2_766 ?
C17 O10 Ho2 92.7(2) . 2_766 ?
C24 O11 Ho2 143.6(3) . . ?
C24 O12 Ho1 139.4(3) . . ?
C25 O13 Ho2 136.5(3) . . ?
C28 O14 Ho2 141.2(4) . . ?
C31A O15A Ho2 132.0(12) . . ?
C31B O15B Ho2 123.3(9) . . ?
C34A O16A Ho2 159.5(11) . . ?
C34B O16B Ho2 145.8(13) . . ?
N1 N1 C4 114.5(4) 2_576 . ?
N2 N2 C12 113.6(4) 2_665 . ?
N3 N3 C22 114.1(4) 2_676 . ?
C25 N4 C26 122.1(4) . . ?
C25 N4 C27 121.7(4) . . ?
C26 N4 C27 116.1(4) . . ?
C28 N5 C30 121.1(5) . . ?
C28 N5 C29 122.1(5) . . ?
C30 N5 C29 116.5(5) . . ?
C31A N6A C32A 122.3(15) . . ?
C31A N6A C33A 116.8(13) . . ?
C32A N6A C33A 116.6(12) . . ?
C31B N6B C33B 124.9(10) . . ?
C31B N6B C32B 120.4(10) . . ?
C33B N6B C32B 114.7(10) . . ?
C34A N7A C35A 120.2(8) . . ?
C34A N7A C36A 120.6(8) . . ?
C35A N7A C36A 118.6(8) . . ?
C34B N7B C35B 120.4(12) . . ?
C34B N7B C36B 126.0(14) . . ?
C35B N7B C36B 113.6(12) . . ?
C37A N8A C39A 122.6(17) . . ?
C37A N8A C38A 120.6(17) . . ?
C39A N8A C38A 116.7(16) . . ?
C37B N8B C39B 120.6(11) . . ?
C37B N8B C38B 120.4(12) . . ?
C39B N8B C38B 118.6(10) . . ?
O1 C1 O2 121.5(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 Ho1 60.60(18) . 1_455 ?
O2 C1 Ho1 60.96(18) . 1_455 ?
C2 C1 Ho1 179.0(3) . 1_455 ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 119.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 N1 115.0(3) . . ?
C3 C4 N1 124.3(4) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C8 120.4(3) . . ?
C7 C6 C8 119.8(3) . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O4 C8 O3 121.8(3) . . ?
O4 C8 C6 118.6(3) . . ?
O3 C8 C6 119.6(3) . . ?
O4 C8 Ho1 59.65(19) . . ?
O3 C8 Ho1 63.20(19) . . ?
C6 C8 Ho1 168.1(3) . . ?
O6 C9 O5 119.8(4) . . ?
O6 C9 C10 120.3(3) . . ?
O5 C9 C10 119.8(3) . . ?
O6 C9 Ho1 60.3(2) . 2_675 ?
O5 C9 Ho1 59.8(2) . 2_675 ?
C10 C9 Ho1 174.0(3) . 2_675 ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 119.4(3) . . ?
C15 C10 C9 119.9(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 N2 115.0(3) . . ?
C11 C12 N2 124.4(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 C16 120.9(3) . . ?
C13 C14 C16 119.0(3) . . ?
C14 C15 C10 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O7 C16 O8 125.2(3) . . ?
O7 C16 C14 117.5(3) . . ?
O8 C16 C14 117.4(3) . . ?
O9 C17 O10 121.4(4) . . ?
O9 C17 C18 119.1(4) . . ?
O10 C17 C18 119.5(4) . . ?
O9 C17 Ho2 61.9(2) . 2_766 ?
O10 C17 Ho2 60.1(2) . 2_766 ?
C18 C17 Ho2 170.6(3) . 2_766 ?
C23 C18 C19 120.2(4) . . ?
C23 C18 C17 119.9(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 C24 119.8(3) . . ?
C19 C20 C24 119.9(3) . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 N3 115.8(3) . . ?
C21 C22 N3 123.9(3) . . ?
C18 C23 C22 119.8(4) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O11 C24 O12 124.5(4) . . ?
O11 C24 C20 117.2(3) . . ?
O12 C24 C20 118.3(3) . . ?
O13 C25 N4 124.5(5) . . ?
O13 C25 H25 117.8 . . ?
N4 C25 H25 117.8 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 N5 123.2(5) . . ?
O14 C28 H28 118.4 . . ?
N5 C28 H28 118.4 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O15A C31A N6A 123.6(15) . . ?
O15A C31A H31A 118.2 . . ?
N6A C31A H31A 118.2 . . ?
O15B C31B N6B 128.3(11) . . ?
O15B C31B H31B 115.9 . . ?
N6B C31B H31B 115.9 . . ?
N6A C32A H32A 109.5 . . ?
N6A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
N6A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N6B C32B H32D 109.5 . . ?
N6B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
N6B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N6A C33A H33A 109.5 . . ?
N6A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N6A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N6B C33B H33D 109.5 . . ?
N6B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N6B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O16A C34A N7A 138.5(12) . . ?
O16A C34A H34A 110.7 . . ?
N7A C34A H34A 110.8 . . ?
O16B C34B N7B 133.1(15) . . ?
O16B C34B H34B 113.4 . . ?
N7B C34B H34B 113.4 . . ?
N7A C35A H35A 109.5 . . ?
N7A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
N7A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N7B C35B H35D 109.5 . . ?
N7B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
N7B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N7A C36A H36A 109.5 . . ?
N7A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
N7A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N7B C36B H36D 109.5 . . ?
N7B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
N7B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O17A C37A N8A 127.9(19) . . ?
O17A C37A H37A 116.0 . . ?
N8A C37A H37A 116.1 . . ?
O17B C37B N8B 120.7(13) . . ?
O17B C37B H37B 119.7 . . ?
N8B C37B H37B 119.7 . . ?
N8A C38A H38A 109.5 . . ?
N8A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
N8A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
N8B C38B H38D 109.5 . . ?
N8B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
N8B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N8A C39A H39A 109.5 . . ?
N8A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
N8A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
N8B C39B H39D 109.5 . . ?
N8B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
N8B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O12 2.271(3) . ?
Ho1 O8 2.284(2) . ?
Ho1 O4 2.349(3) . ?
Ho1 O5 2.390(3) 2_675 ?
Ho1 O1 2.394(2) 1_655 ?
Ho1 O6 2.401(3) 2_675 ?
Ho1 O2 2.402(2) 1_655 ?
Ho1 O3 2.427(3) . ?
Ho1 C8 2.718(4) . ?
Ho1 C1 2.746(4) 1_655 ?
Ho1 C9 2.762(4) 2_675 ?
Ho2 O7 2.272(3) . ?
Ho2 O11 2.297(3) . ?
Ho2 O16A 2.312(9) . ?
Ho2 O16B 2.319(9) . ?
Ho2 O14 2.319(4) . ?
Ho2 O15A 2.375(11) . ?
Ho2 O13 2.380(3) . ?
Ho2 O10 2.381(3) 2_766 ?
Ho2 O15B 2.388(7) . ?
Ho2 O9 2.421(3) 2_766 ?
Ho2 C17 2.744(4) 2_766 ?
O1 C1 1.257(4) . ?
O2 C1 1.270(5) . ?
O3 C8 1.261(5) . ?
O4 C8 1.261(4) . ?
O5 C9 1.251(5) . ?
O6 C9 1.246(5) . ?
O7 C16 1.252(5) . ?
O8 C16 1.267(4) . ?
O9 C17 1.253(5) . ?
O10 C17 1.258(5) . ?
O11 C24 1.244(5) . ?
O12 C24 1.258(5) . ?
O13 C25 1.238(6) . ?
O14 C28 1.233(6) . ?
O15A C31A 1.216(9) . ?
O15B C31B 1.244(12) . ?
O16A C34A 1.152(11) . ?
O16B C34B 1.106(12) . ?
O17A C37A 1.252(17) . ?
O17B C37B 1.265(13) . ?
N1 N1 1.241(7) 2_576 ?
N1 C4 1.441(5) . ?
N2 N2 1.256(6) 2_665 ?
N2 C12 1.438(5) . ?
N3 N3 1.249(6) 2_676 ?
N3 C22 1.433(5) . ?
N4 C25 1.315(6) . ?
N4 C26 1.450(7) . ?
N4 C27 1.455(7) . ?
N5 C28 1.308(6) . ?
N5 C30 1.453(7) . ?
N5 C29 1.458(7) . ?
N6A C31A 1.306(8) . ?
N6A C32A 1.459(9) . ?
N6A C33A 1.462(9) . ?
N6B C31B 1.286(11) . ?
N6B C33B 1.447(11) . ?
N6B C32B 1.478(13) . ?
N7A C34A 1.286(10) . ?
N7A C35A 1.436(8) . ?
N7A C36A 1.438(8) . ?
N7B C34B 1.286(13) . ?
N7B C35B 1.443(14) . ?
N7B C36B 1.454(13) . ?
N8A C37A 1.318(15) . ?
N8A C39A 1.454(15) . ?
N8A C38A 1.465(15) . ?
N8B C37B 1.321(12) . ?
N8B C39B 1.455(12) . ?
N8B C38B 1.472(12) . ?
C1 C2 1.502(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(5) . ?
C6 C8 1.493(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.499(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.398(5) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C16 1.505(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.499(5) . ?
C18 C23 1.388(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.398(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 C24 1.498(5) . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31A H31A 0.9500 . ?
C31B H31B 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34A 0.9500 . ?
C34B H34B 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37A H37A 0.9500 . ?
C37B H37B 0.9500 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 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
_geom_hbond_publ_flag
C25 H25 O12 0.95 2.57 3.328(6) 137.1 . yes
C28 H28 O2 0.95 2.52 3.386(6) 152.2 1_655 yes
C35B^b H35E^b O6 0.98 2.26 3.151(12) 150.4 2_665 yes
C36A^a H36C^a O1 0.98 2.52 3.358(14) 143.7 1_645 yes
C36A^a H36C^a O4 0.98 2.59 3.432(10) 143.8 1_545 yes
C36B^b H36D^b O1 0.98 2.37 3.280(15) 155.1 1_645 yes
C37B^b H37B^b O8 0.95 2.40 3.307(16) 159.3 . yes
C39A^a H39C^a O5 0.98 2.57 3.39(2) 141.4 2_675 yes
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
Ho1 O1 C1 O2 1.8(4) 1_455 . . . ?
Ho1 O1 C1 C2 -179.0(3) 1_455 . . . ?
Ho1 O2 C1 O1 -1.8(4) 1_455 . . . ?
Ho1 O2 C1 C2 179.0(3) 1_455 . . . ?
O1 C1 C2 C7 -156.4(4) . . . . ?
O2 C1 C2 C7 22.9(6) . . . . ?
O1 C1 C2 C3 22.6(6) . . . . ?
O2 C1 C2 C3 -158.1(4) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
C1 C2 C3 C4 179.8(4) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C2 C3 C4 N1 -177.8(4) . . . . ?
N1 N1 C4 C5 170.3(5) 2_576 . . . ?
N1 N1 C4 C3 -8.8(7) 2_576 . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
N1 C4 C5 C6 178.6(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C4 C5 C6 C8 179.8(4) . . . . ?
C3 C2 C7 C6 -1.8(6) . . . . ?
C1 C2 C7 C6 177.3(4) . . . . ?
C5 C6 C7 C2 2.7(6) . . . . ?
C8 C6 C7 C2 -177.8(4) . . . . ?
Ho1 O4 C8 O3 -12.3(4) . . . . ?
Ho1 O4 C8 C6 166.5(3) . . . . ?
Ho1 O3 C8 O4 11.9(4) . . . . ?
Ho1 O3 C8 C6 -166.9(3) . . . . ?
C5 C6 C8 O4 -28.9(6) . . . . ?
C7 C6 C8 O4 151.6(4) . . . . ?
C5 C6 C8 O3 150.0(4) . . . . ?
C7 C6 C8 O3 -29.5(6) . . . . ?
C5 C6 C8 Ho1 49.6(15) . . . . ?
C7 C6 C8 Ho1 -130.0(12) . . . . ?
Ho1 O6 C9 O5 4.6(4) 2_675 . . . ?
Ho1 O6 C9 C10 -173.1(3) 2_675 . . . ?
Ho1 O5 C9 O6 -4.7(4) 2_675 . . . ?
Ho1 O5 C9 C10 173.1(3) 2_675 . . . ?
O6 C9 C10 C11 1.2(6) . . . . ?
O5 C9 C10 C11 -176.6(4) . . . . ?
O6 C9 C10 C15 178.8(4) . . . . ?
O5 C9 C10 C15 1.0(6) . . . . ?
C15 C10 C11 C12 -1.9(6) . . . . ?
C9 C10 C11 C12 175.7(4) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C10 C11 C12 N2 -178.7(4) . . . . ?
N2 N2 C12 C13 -168.5(4) 2_665 . . . ?
N2 N2 C12 C11 11.8(7) 2_665 . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
N2 C12 C13 C14 179.5(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C12 C13 C14 C16 -179.6(4) . . . . ?
C13 C14 C15 C10 -0.5(6) . . . . ?
C16 C14 C15 C10 179.3(3) . . . . ?
C11 C10 C15 C14 1.3(6) . . . . ?
C9 C10 C15 C14 -176.2(3) . . . . ?
Ho2 O7 C16 O8 -51.2(7) . . . . ?
Ho2 O7 C16 C14 128.6(4) . . . . ?
Ho1 O8 C16 O7 -67.0(5) . . . . ?
Ho1 O8 C16 C14 113.2(4) . . . . ?
C15 C14 C16 O7 167.4(4) . . . . ?
C13 C14 C16 O7 -12.7(5) . . . . ?
C15 C14 C16 O8 -12.8(5) . . . . ?
C13 C14 C16 O8 167.0(3) . . . . ?
Ho2 O9 C17 O10 -8.8(5) 2_766 . . . ?
Ho2 O9 C17 C18 169.3(3) 2_766 . . . ?
Ho2 O10 C17 O9 9.0(5) 2_766 . . . ?
Ho2 O10 C17 C18 -169.1(3) 2_766 . . . ?
O9 C17 C18 C23 23.0(6) . . . . ?
O10 C17 C18 C23 -158.9(4) . . . . ?
O9 C17 C18 C19 -154.3(4) . . . . ?
O10 C17 C18 C19 23.9(6) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C19 C20 177.0(4) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C18 C19 C20 C24 -178.6(4) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
C24 C20 C21 C22 178.6(4) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 N3 179.4(4) . . . . ?
N3 N3 C22 C23 -169.0(4) 2_676 . . . ?
N3 N3 C22 C21 11.8(6) 2_676 . . . ?
C19 C18 C23 C22 -0.4(6) . . . . ?
C17 C18 C23 C22 -177.7(4) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
N3 C22 C23 C18 -178.8(4) . . . . ?
Ho2 O11 C24 O12 -20.2(8) . . . . ?
Ho2 O11 C24 C20 158.3(4) . . . . ?
Ho1 O12 C24 O11 -93.6(5) . . . . ?
Ho1 O12 C24 C20 88.0(5) . . . . ?
C21 C20 C24 O11 -169.5(4) . . . . ?
C19 C20 C24 O11 10.0(6) . . . . ?
C21 C20 C24 O12 9.0(6) . . . . ?
C19 C20 C24 O12 -171.5(4) . . . . ?
Ho2 O13 C25 N4 176.6(4) . . . . ?
C26 N4 C25 O13 -177.7(6) . . . . ?
C27 N4 C25 O13 -1.3(9) . . . . ?
Ho2 O14 C28 N5 -170.8(4) . . . . ?
C30 N5 C28 O14 3.2(9) . . . . ?
C29 N5 C28 O14 177.0(6) . . . . ?
Ho2 O15A C31A N6A 124(2) . . . . ?
C32A N6A C31A O15A -174(2) . . . . ?
C33A N6A C31A O15A -18(3) . . . . ?
Ho2 O15B C31B N6B -148.7(11) . . . . ?
C33B N6B C31B O15B 177.4(13) . . . . ?
C32B N6B C31B O15B -5(2) . . . . ?
Ho2 O16A C34A N7A -123(3) . . . . ?
C35A N7A C34A O16A 9(3) . . . . ?
C36A N7A C34A O16A 179.2(19) . . . . ?
Ho2 O16B C34B N7B 127.5(19) . . . . ?
C35B N7B C34B O16B 1(3) . . . . ?
C36B N7B C34B O16B 176.8(17) . . . . ?
C39A N8A C37A O17A 180(3) . . . . ?
C38A N8A C37A O17A -2(3) . . . . ?
C39B N8B C37B O17B 177.8(16) . . . . ?
C38B N8B C37B O17B 5(2) . . . . ?
