# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2356198'
loop_
_audit_author_name
_audit_author_address
'Monu Joy'
;The University of Texas at Dallas
United States of America
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8693(2)
_cell_length_b                   13.6840(4)
_cell_length_c                   19.1526(5)
_cell_angle_alpha                73.0480(10)
_cell_angle_beta                 84.5140(10)
_cell_angle_gamma                70.0620(10)
_cell_volume                     2325.88(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.229
_cell_measurement_theta_max      26.411

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.455
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0379
_exptl_absorpt_correction_T_max  0.0628
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65729
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8489
_reflns_number_gt                7484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.6685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8489
_refine_ls_number_parameters     749
_refine_ls_number_restraints     1563
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.907
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.098



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2356199'
loop_
_audit_author_name
_audit_author_address
'Monu Joy'
;The University of Texas at Dallas
United States of America
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H36 F12.98 Ho12 N12 O51.02 [+ solvents/ions]'
_chemical_formula_sum            'C96 H36 F12.98 Ho12 N12 O51.02'
_chemical_formula_weight         4399.47

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.0917(5)
_cell_length_b                   18.0917(5)
_cell_length_c                   45.523(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12904.0(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      25.205

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             6075
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.526
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2119
_exptl_absorpt_correction_T_max  0.2590
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55052
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2638
_reflns_number_gt                1942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1170.3546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2638
_refine_ls_number_parameters     198
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.87920(4) 0.87352(4) 0.53524(2) 0.0285(3) Uani 1 1 d . U . . .
F1 F 1.000000 1.000000 0.5446(3) 0.038(2) Uani 1 3 d S TU P A 3
F2 F 1.0048(5) 0.8902(5) 0.5153(2) 0.038(2) Uani 0.75(15) 1 d . U P A 1
O1 O 0.6020(6) 0.4349(6) 0.4069(2) 0.036(2) Uani 1 1 d . U . . .
O2 O 0.7455(6) 0.4982(6) 0.40788(18) 0.0317(18) Uani 1 1 d . U . . .
O3 O 0.9067(6) 0.7392(6) 0.4776(2) 0.0350(19) Uani 1 1 d . U . . .
O4 O 0.8377(7) 0.7386(6) 0.5189(2) 0.043(2) Uani 1 1 d . U . . .
O5 O 1.0048(5) 0.8902(5) 0.5153(2) 0.038(2) Uani 0.25(15) 1 d . U P A 2
N1A N 0.5353(11) 0.516(2) 0.5083(4) 0.032(4) Uani 0.49(4) 1 d D U P B 1
N1B N 0.5321(12) 0.5407(12) 0.5014(7) 0.034(5) Uani 0.51(4) 1 d D U P B 2
C1 C 0.6743(8) 0.4834(9) 0.4172(3) 0.030(2) Uani 1 1 d D U . . .
C2A C 0.6789(15) 0.526(2) 0.4471(7) 0.030(4) Uani 0.49(4) 1 d D U P B 1
C2B C 0.6789(14) 0.537(2) 0.4443(7) 0.031(4) Uani 0.51(4) 1 d D U P B 2
C3A C 0.6033(14) 0.497(2) 0.4639(6) 0.029(4) Uani 0.49(4) 1 d D U P B 1
H3A H 0.551359 0.448539 0.457872 0.034 Uiso 0.49(4) 1 calc R U P B 1
C3B C 0.6025(14) 0.5172(19) 0.4587(6) 0.029(4) Uani 0.51(4) 1 d D U P B 2
H3B H 0.549140 0.474305 0.451185 0.035 Uiso 0.51(4) 1 calc R U P B 2
C4A C 0.6076(13) 0.542(2) 0.4900(6) 0.031(4) Uani 0.49(4) 1 d D U P B 1
C4B C 0.6058(13) 0.5621(19) 0.4848(6) 0.032(4) Uani 0.51(4) 1 d D U P B 2
C5A C 0.6840(13) 0.607(2) 0.4994(6) 0.034(4) Uani 0.49(4) 1 d D U P B 1
H5A H 0.686050 0.634246 0.517422 0.040 Uiso 0.49(4) 1 calc R U P B 1
C5B C 0.6824(13) 0.623(2) 0.4953(6) 0.035(4) Uani 0.51(4) 1 d D U P B 2
H5B H 0.684526 0.652300 0.512964 0.042 Uiso 0.51(4) 1 calc R U P B 2
C6A C 0.7603(13) 0.635(2) 0.4835(7) 0.036(4) Uani 0.49(4) 1 d D U P B 1
C6B C 0.7587(13) 0.645(2) 0.4804(7) 0.036(4) Uani 0.51(4) 1 d D U P B 2
C7A C 0.7557(16) 0.592(2) 0.4575(7) 0.033(4) Uani 0.49(4) 1 d D U P B 1
H7A H 0.806519 0.607897 0.446783 0.040 Uiso 0.49(4) 1 calc R U P B 1
C7B C 0.7555(15) 0.604(2) 0.4541(6) 0.033(4) Uani 0.51(4) 1 d D U P B 2
H7B H 0.806107 0.621253 0.442986 0.039 Uiso 0.51(4) 1 calc R U P B 2
C8 C 0.8407(9) 0.7118(9) 0.4933(3) 0.039(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 F1 2.279(3) . ?
Ho1 O4 2.290(10) . ?
Ho1 O2 2.295(8) 34_665 ?
Ho1 O1 2.306(9) 36 ?
Ho1 F2 2.309(9) 20_566 ?
Ho1 F2 2.322(8) . ?
Ho1 O5 2.322(8) . ?
Ho1 O3 2.330(9) 20_566 ?
Ho1 F2 2.332(8) 3_675 ?
Ho1 Ho1 3.8774(11) 2_765 ?
Ho1 Ho1 3.8774(11) 3_675 ?
Ho1 Ho1 3.9123(11) 21_656 ?
O1 C1 1.246(16) . ?
O2 C1 1.251(16) . ?
O3 C8 1.262(17) . ?
O4 C8 1.277(17) . ?
N1A N1A 1.34(3) 19_666 ?
N1A C4A 1.42(2) . ?
N1B N1B 1.35(3) 19_666 ?
N1B C4B 1.41(2) . ?
C1 C2B 1.54(2) . ?
C1 C2A 1.55(2) . ?
C2A C7A 1.38(2) . ?
C2A C3A 1.42(2) . ?
C2B C7B 1.38(2) . ?
C2B C3B 1.41(2) . ?
C3A C4A 1.42(2) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.42(2) . ?
C3B H3B 0.9500 . ?
C4A C5A 1.36(2) . ?
C4B C5B 1.36(2) . ?
C5A C6A 1.41(2) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.41(2) . ?
C5B H5B 0.9500 . ?
C6A C7A 1.40(2) . ?
C6A C8 1.49(2) . ?
C6B C7B 1.40(2) . ?
C6B C8 1.49(2) . ?
C7A H7A 0.9500 . ?
C7B H7B 0.9500 . ?

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
F1 Ho1 O4 140.3(3) . . ?
O4 Ho1 O2 131.5(4) . 34_665 ?
F1 Ho1 O1 79.7(4) . 36 ?
O4 Ho1 O1 82.7(4) . 36 ?
O2 Ho1 O1 79.5(3) 34_665 36 ?
F1 Ho1 F2 95.6(4) . 20_566 ?
O4 Ho1 F2 75.1(3) . 20_566 ?
O2 Ho1 F2 140.5(3) 34_665 20_566 ?
O1 Ho1 F2 138.7(3) 36 20_566 ?
O4 Ho1 F2 77.9(3) . . ?
O2 Ho1 F2 139.2(3) 34_665 . ?
O1 Ho1 F2 77.4(3) 36 . ?
F2 Ho1 F2 64.2(3) 20_566 . ?
O4 Ho1 O5 77.9(3) . . ?
O2 Ho1 O5 139.2(3) 34_665 . ?
O1 Ho1 O5 77.4(3) 36 . ?
F1 Ho1 O3 135.3(2) . 20_566 ?
O4 Ho1 O3 81.6(4) . 20_566 ?
O2 Ho1 O3 77.8(3) 34_665 20_566 ?
O1 Ho1 O3 131.9(3) 36 20_566 ?
F2 Ho1 O3 79.1(3) 20_566 20_566 ?
F2 Ho1 O3 141.3(3) . 20_566 ?
O5 Ho1 O3 141.3(3) . 20_566 ?
O4 Ho1 F2 135.7(3) . 3_675 ?
O2 Ho1 F2 79.1(3) 34_665 3_675 ?
O1 Ho1 F2 140.2(3) 36 3_675 ?
F2 Ho1 F2 64.1(3) 20_566 3_675 ?
F2 Ho1 F2 98.2(4) . 3_675 ?
O3 Ho1 F2 74.7(3) 20_566 3_675 ?
O4 Ho1 Ho1 108.6(3) . 2_765 ?
O2 Ho1 Ho1 106.2(2) 34_665 2_765 ?
O1 Ho1 Ho1 68.9(2) 36 2_765 ?
F2 Ho1 Ho1 85.6(2) 20_566 2_765 ?
F2 Ho1 Ho1 33.7(2) . 2_765 ?
O3 Ho1 Ho1 158.8(2) 20_566 2_765 ?
F2 Ho1 Ho1 85.5(2) 3_675 2_765 ?
F1 Ho1 Ho1 31.70(11) . 3_675 ?
O4 Ho1 Ho1 158.6(3) . 3_675 ?
O2 Ho1 Ho1 69.7(2) 34_665 3_675 ?
O1 Ho1 Ho1 107.1(3) 36 3_675 ?
F2 Ho1 Ho1 85.5(2) 20_566 3_675 ?
F2 Ho1 Ho1 85.6(2) . 3_675 ?
O5 Ho1 Ho1 85.6(2) . 3_675 ?
O3 Ho1 Ho1 103.8(2) 20_566 3_675 ?
F2 Ho1 Ho1 33.5(2) 3_675 3_675 ?
Ho1 Ho1 Ho1 60.0 2_765 3_675 ?
F1 Ho1 Ho1 82.6(3) . 21_656 ?
O4 Ho1 Ho1 68.8(3) . 21_656 ?
O2 Ho1 Ho1 159.7(2) 34_665 21_656 ?
O1 Ho1 Ho1 106.6(2) 36 21_656 ?
F2 Ho1 Ho1 32.7(2) 20_566 21_656 ?
F2 Ho1 Ho1 32.3(2) . 21_656 ?
O5 Ho1 Ho1 32.3(2) . 21_656 ?
O3 Ho1 Ho1 109.4(2) 20_566 21_656 ?
F2 Ho1 Ho1 84.5(2) 3_675 21_656 ?
Ho1 Ho1 Ho1 60.296(10) 2_765 21_656 ?
Ho1 Ho1 Ho1 90.0 3_675 21_656 ?
Ho1 F1 Ho1 116.6(2) . 2_765 ?
Ho1 F1 Ho1 116.6(2) . 3_675 ?
Ho1 F1 Ho1 116.6(2) 2_765 3_675 ?
Ho1 F2 Ho1 115.3(3) 21_656 . ?
Ho1 F2 Ho1 114.9(4) 21_656 2_765 ?
Ho1 F2 Ho1 112.8(4) . 2_765 ?
C1 O1 Ho1 136.6(9) . 30_455 ?
C1 O2 Ho1 135.6(9) . 28_665 ?
C8 O3 Ho1 129.1(9) . 21_656 ?
C8 O4 Ho1 130.4(9) . . ?
Ho1 O5 Ho1 115.3(3) 21_656 . ?
Ho1 O5 Ho1 114.9(4) 21_656 2_765 ?
Ho1 O5 Ho1 112.8(4) . 2_765 ?
N1A N1A C4A 110(2) 19_666 . ?
N1B N1B C4B 115(2) 19_666 . ?
O1 C1 O2 129.0(13) . . ?
O1 C1 C2B 116.8(14) . . ?
O2 C1 C2B 114.1(14) . . ?
O1 C1 C2A 117.3(13) . . ?
O2 C1 C2A 113.5(14) . . ?
C7A C2A C3A 120.3(17) . . ?
C7A C2A C1 120.7(16) . . ?
C3A C2A C1 119.0(16) . . ?
C7B C2B C3B 119.9(17) . . ?
C7B C2B C1 121.5(16) . . ?
C3B C2B C1 118.5(16) . . ?
C2A C3A C4A 118.0(17) . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A H3A 121.0 . . ?
C2B C3B C4B 119.4(17) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C5A C4A N1A 118.5(17) . . ?
C5A C4A C3A 119.8(18) . . ?
N1A C4A C3A 121.5(18) . . ?
C5B C4B N1B 118.4(17) . . ?
C5B C4B C3B 119.6(17) . . ?
N1B C4B C3B 121.8(17) . . ?
C4A C5A C6A 123.0(18) . . ?
C4A C5A H5A 118.5 . . ?
C6A C5A H5A 118.5 . . ?
C4B C5B C6B 121.2(18) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C7A C6A C5A 117.1(17) . . ?
C7A C6A C8 122.0(17) . . ?
C5A C6A C8 120.8(18) . . ?
C7B C6B C5B 119.4(17) . . ?
C7B C6B C8 122.0(17) . . ?
C5B C6B C8 118.6(17) . . ?
C2A C7A C6A 121.6(18) . . ?
C2A C7A H7A 119.2 . . ?
C6A C7A H7A 119.2 . . ?
C2B C7B C6B 120.1(17) . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
O3 C8 O4 125.5(13) . . ?
O3 C8 C6B 117.4(14) . . ?
O4 C8 C6B 117.0(14) . . ?
O3 C8 C6A 119.4(15) . . ?
O4 C8 C6A 114.7(15) . . ?

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 4(2) 30_455 . . . ?
Ho1 O1 C1 C2B -180(2) 30_455 . . . ?
Ho1 O1 C1 C2A -170(2) 30_455 . . . ?
Ho1 O2 C1 O1 1(2) 28_665 . . . ?
Ho1 O2 C1 C2B -176(2) 28_665 . . . ?
Ho1 O2 C1 C2A 175(2) 28_665 . . . ?
O1 C1 C2A C7A -169(3) . . . . ?
O2 C1 C2A C7A 16(4) . . . . ?
O1 C1 C2A C3A 12(5) . . . . ?
O2 C1 C2A C3A -163(3) . . . . ?
O1 C1 C2B C7B -168(3) . . . . ?
O2 C1 C2B C7B 9(4) . . . . ?
O1 C1 C2B C3B 11(4) . . . . ?
O2 C1 C2B C3B -172(3) . . . . ?
C7A C2A C3A C4A 6(5) . . . . ?
C1 C2A C3A C4A -175(3) . . . . ?
C7B C2B C3B C4B -5(5) . . . . ?
C1 C2B C3B C4B 176(3) . . . . ?
N1A N1A C4A C5A 151(4) 19_666 . . . ?
N1A N1A C4A C3A -35(5) 19_666 . . . ?
C2A C3A C4A C5A -5(5) . . . . ?
C2A C3A C4A N1A -179(3) . . . . ?
N1B N1B C4B C5B -150(4) 19_666 . . . ?
N1B N1B C4B C3B 25(5) 19_666 . . . ?
C2B C3B C4B C5B 0(5) . . . . ?
C2B C3B C4B N1B -175(3) . . . . ?
N1A C4A C5A C6A 177(3) . . . . ?
C3A C4A C5A C6A 3(5) . . . . ?
N1B C4B C5B C6B 177(3) . . . . ?
C3B C4B C5B C6B 2(5) . . . . ?
C4A C5A C6A C7A -2(6) . . . . ?
C4A C5A C6A C8 174(3) . . . . ?
C4B C5B C6B C7B 1(5) . . . . ?
C4B C5B C6B C8 -179(3) . . . . ?
C3A C2A C7A C6A -5(6) . . . . ?
C1 C2A C7A C6A 176(4) . . . . ?
C5A C6A C7A C2A 3(6) . . . . ?
C8 C6A C7A C2A -173(4) . . . . ?
C3B C2B C7B C6B 8(6) . . . . ?
C1 C2B C7B C6B -174(4) . . . . ?
C5B C6B C7B C2B -6(6) . . . . ?
C8 C6B C7B C2B 174(4) . . . . ?
Ho1 O3 C8 O4 -51(2) 21_656 . . . ?
Ho1 O3 C8 C6B 126(2) 21_656 . . . ?
Ho1 O3 C8 C6A 136(3) 21_656 . . . ?
Ho1 O4 C8 O3 55(2) . . . . ?
Ho1 O4 C8 C6B -122(2) . . . . ?
Ho1 O4 C8 C6A -132(2) . . . . ?
C7B C6B C8 O3 10(5) . . . . ?
C5B C6B C8 O3 -170(3) . . . . ?
C7B C6B C8 O4 -172(3) . . . . ?
C5B C6B C8 O4 8(4) . . . . ?
C7A C6A C8 O3 1(5) . . . . ?
C5A C6A C8 O3 -175(3) . . . . ?
C7A C6A C8 O4 -172(3) . . . . ?
C5A C6A C8 O4 11(5) . . . . ?

_refine_diff_density_max         4.113
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.294



# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  2.17Ang From C6B             3.61 eA-3  
RESPONSE: The alert is due to the presence of unassigned q peaks 
that are unlikely from unaccounted atom types. 
However, lattice ions and solvents are squeezed as 
they are too disordered to be modeled.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Ho1       3.26 eA-3  
RESPONSE: The alert is due to the presence of the unassigned q peaks 
near the metal ions that are unlikely from unaccounted atom types. 
However, lattice ions and solvents are squeezed as they are 
too disordered to be modeled.
;
_vrf_PLAT975_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From O4      .       1.64 eA-3  
RESPONSE: The alert is due to the presence of unassigned q peaks 
that are unlikely from unaccounted atom types. 
However, lattice ions and solvents are squeezed as 
they are too disordered to be modeled.
;
# end Validation Reply Form
