#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715232.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_7715232
loop_
_publ_author_name
'Jiao, Yushu'
'Sanz, Sergio'
'Koláčná, Lucie'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Sarwar, Sidra'
'Ludvík, Jiří'
'Kögerler, Paul'
_publ_section_title
;
 Coordination-triggered redox activity of early and late lanthanide
 calix[4]arene complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4930
_journal_page_last               4936
_journal_paper_doi               10.1039/d3dt03828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C74 H111 Ho N2 O8'
_chemical_formula_weight         1321.57
_chemical_name_systematic        (N(nBu)4)[HoIIIL(acac)2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.831(5)
_cell_length_b                   16.057(3)
_cell_length_c                   21.071(4)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      1.69
_cell_volume                     6953(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+157.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5110
_reflns_number_total             6136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           ho_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715231--7715236.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715232
_shelx_shelxl_version_number     2018/3
_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   0.796
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.500000 0.74563(3) 0.750000 0.02040(14) Uani 1 2 d S T P . .
O1 O 0.4456(2) 0.6541(3) 0.6665(2) 0.0253(10) Uani 1 1 d . . . . .
O2 O 0.4188(2) 0.6863(3) 0.7868(3) 0.0246(10) Uani 1 1 d . . . . .
O1A O 0.6003(2) 0.8195(3) 0.8120(2) 0.0246(10) Uani 1 1 d . . . . .
O2A O 0.5014(2) 0.8282(3) 0.8440(3) 0.0321(11) Uani 1 1 d . . . . .
C1A C 0.7084(4) 0.8360(5) 0.9102(4) 0.0386(18) Uani 1 1 d . . . . .
H1AA H 0.731046 0.844890 0.963568 0.058 Uiso 1 1 calc R U . . .
H1AB H 0.723569 0.783937 0.899640 0.058 Uiso 1 1 calc R U . . .
H1AC H 0.717714 0.882540 0.886823 0.058 Uiso 1 1 calc R U . . .
C2A C 0.6360(3) 0.8309(4) 0.8804(4) 0.0290(16) Uani 1 1 d . . . . .
C3A C 0.6148(4) 0.8410(4) 0.9306(4) 0.0307(16) Uani 1 1 d . . . . .
H3A H 0.648(5) 0.869(6) 0.984(5) 0.07(3) Uiso 1 1 d . . . . .
C4A C 0.5486(4) 0.8400(4) 0.9088(4) 0.0301(16) Uani 1 1 d . . . . .
C5A C 0.5296(4) 0.8564(6) 0.9660(4) 0.046(2) Uani 1 1 d . . . . .
H5AA H 0.568943 0.864734 1.014037 0.069 Uiso 1 1 calc R U . . .
H5AB H 0.502407 0.906413 0.952496 0.069 Uiso 1 1 calc R U . . .
H5AC H 0.505246 0.808626 0.968531 0.069 Uiso 1 1 calc R U . . .
C2M C 0.3760(4) 0.7345(5) 0.8019(4) 0.0331(17) Uani 1 1 d . . . . .
H2MA H 0.383747 0.793920 0.799206 0.050 Uiso 1 1 calc R U . . .
H2MB H 0.330657 0.721125 0.765571 0.050 Uiso 1 1 calc R U . . .
H2MC H 0.384289 0.721088 0.851359 0.050 Uiso 1 1 calc R U . . .
C101 C 0.4098(3) 0.5993(4) 0.6145(4) 0.0242(14) Uani 1 1 d . . . . .
C102 C 0.4316(3) 0.5686(4) 0.5682(4) 0.0283(15) Uani 1 1 d . . . . .
C103 C 0.3965(3) 0.5063(4) 0.5177(4) 0.0309(16) Uani 1 1 d . . . . .
H10A H 0.412902 0.484417 0.488376 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3382(3) 0.4743(4) 0.5080(4) 0.0293(16) Uani 1 1 d . . . . .
C105 C 0.3162(3) 0.5095(4) 0.5526(4) 0.0261(15) Uani 1 1 d . . . . .
H10B H 0.276203 0.490483 0.547028 0.031 Uiso 1 1 calc R U . . .
C106 C 0.3504(3) 0.5710(4) 0.6046(3) 0.0227(14) Uani 1 1 d . . . . .
C107 C 0.3027(4) 0.4033(5) 0.4557(5) 0.045(2) Uani 1 1 d . . . . .
C108 C 0.3562(8) 0.3284(9) 0.4805(8) 0.036(4) Uani 0.505(13) 1 d . . P A 1
H10C H 0.396957 0.350763 0.486682 0.054 Uiso 0.505(13) 1 calc R U P A 1
H10D H 0.364288 0.304500 0.527221 0.054 Uiso 0.505(13) 1 calc R U P A 1
H10E H 0.339553 0.285041 0.442580 0.054 Uiso 0.505(13) 1 calc R U P A 1
C109 C 0.2960(7) 0.4252(9) 0.3750(7) 0.027(3) Uani 0.505(13) 1 d . . P A 1
H10F H 0.338337 0.443354 0.382823 0.041 Uiso 0.505(13) 1 calc R U P A 1
H10G H 0.281808 0.375349 0.343850 0.041 Uiso 0.505(13) 1 calc R U P A 1
H10H H 0.264013 0.469757 0.350724 0.041 Uiso 0.505(13) 1 calc R U P A 1
C110 C 0.2452(8) 0.3783(11) 0.4460(10) 0.044(5) Uani 0.505(13) 1 d . . P A 1
H11A H 0.228521 0.332138 0.410768 0.066 Uiso 0.505(13) 1 calc R U P A 1
H11B H 0.250737 0.359814 0.493164 0.066 Uiso 0.505(13) 1 calc R U P A 1
H11C H 0.214284 0.424769 0.426960 0.066 Uiso 0.505(13) 1 calc R U P A 1
C111 C 0.3286(9) 0.3642(11) 0.4219(11) 0.045(5) Uani 0.495(13) 1 d . . P A 2
H11D H 0.298995 0.320326 0.390460 0.067 Uiso 0.495(13) 1 calc R U P A 2
H11E H 0.336106 0.403875 0.391596 0.067 Uiso 0.495(13) 1 calc R U P A 2
H11F H 0.370161 0.339300 0.458470 0.067 Uiso 0.495(13) 1 calc R U P A 2
C112 C 0.2290(8) 0.4362(11) 0.3982(8) 0.040(4) Uani 0.495(13) 1 d . . P A 2
H11G H 0.211496 0.464866 0.425470 0.060 Uiso 0.495(13) 1 calc R U P A 2
H11H H 0.230316 0.474856 0.362944 0.060 Uiso 0.495(13) 1 calc R U P A 2
H11I H 0.201198 0.388645 0.371679 0.060 Uiso 0.495(13) 1 calc R U P A 2
C113 C 0.2820(8) 0.3345(10) 0.5017(9) 0.039(4) Uani 0.495(13) 1 d . . P A 2
H11J H 0.262785 0.364588 0.526504 0.058 Uiso 0.495(13) 1 calc R U P A 2
H11K H 0.250371 0.294542 0.466739 0.058 Uiso 0.495(13) 1 calc R U P A 2
H11L H 0.320990 0.304739 0.538249 0.058 Uiso 0.495(13) 1 calc R U P A 2
C201 C 0.4084(3) 0.6012(4) 0.7904(4) 0.0235(14) Uani 1 1 d . . . . .
C202 C 0.3608(3) 0.5610(4) 0.7282(4) 0.0243(14) Uani 1 1 d . . . . .
C203 C 0.3477(3) 0.4771(4) 0.7334(4) 0.0262(15) Uani 1 1 d . . . . .
H20A H 0.314445 0.449392 0.691239 0.031 Uiso 1 1 calc R U . . .
C204 C 0.3828(3) 0.4333(4) 0.8000(4) 0.0280(16) Uani 1 1 d . . . . .
C205 C 0.4319(3) 0.4750(4) 0.8588(4) 0.0285(16) Uani 1 1 d . . . . .
H20B H 0.457094 0.445555 0.903665 0.034 Uiso 1 1 calc R U . . .
C206 C 0.4466(3) 0.5590(4) 0.8560(4) 0.0267(15) Uani 1 1 d . . . . .
C207 C 0.3655(4) 0.3419(5) 0.8050(5) 0.0375(19) Uani 1 1 d . . . . .
C208 C 0.4309(14) 0.2960(17) 0.8518(15) 0.041(6) Uani 0.50(2) 1 d . . P B 1
H20C H 0.458217 0.327433 0.897069 0.061 Uiso 0.50(2) 1 calc R U P B 1
H20D H 0.422676 0.240269 0.864267 0.061 Uiso 0.50(2) 1 calc R U P B 1
H20E H 0.453219 0.291142 0.823638 0.061 Uiso 0.50(2) 1 calc R U P B 1
C209 C 0.3227(10) 0.3050(10) 0.7403(9) 0.038(5) Uani 0.50(2) 1 d . . P B 1
H20F H 0.315032 0.247453 0.749515 0.057 Uiso 0.50(2) 1 calc R U P B 1
H20G H 0.281488 0.335738 0.717195 0.057 Uiso 0.50(2) 1 calc R U P B 1
H20H H 0.340600 0.305121 0.707454 0.057 Uiso 0.50(2) 1 calc R U P B 1
C210 C 0.3326(10) 0.3457(10) 0.8576(12) 0.045(6) Uani 0.50(2) 1 d . . P B 1
H21A H 0.362969 0.372202 0.904564 0.068 Uiso 0.50(2) 1 calc R U P B 1
H21B H 0.292142 0.377992 0.832727 0.068 Uiso 0.50(2) 1 calc R U P B 1
H21C H 0.322978 0.288988 0.866625 0.068 Uiso 0.50(2) 1 calc R U P B 1
C211 C 0.3597(10) 0.2884(10) 0.7332(9) 0.043(5) Uani 0.50(2) 1 d . . P B 2
H21D H 0.328037 0.315740 0.687154 0.065 Uiso 0.50(2) 1 calc R U P B 2
H21E H 0.402257 0.286983 0.736664 0.065 Uiso 0.50(2) 1 calc R U P B 2
H21F H 0.345295 0.231428 0.733875 0.065 Uiso 0.50(2) 1 calc R U P B 2
C212 C 0.2971(8) 0.3345(10) 0.7909(12) 0.046(6) Uani 0.50(2) 1 d . . P B 2
H21G H 0.267769 0.368002 0.747812 0.068 Uiso 0.50(2) 1 calc R U P B 2
H21H H 0.283485 0.276046 0.781771 0.068 Uiso 0.50(2) 1 calc R U P B 2
H21I H 0.295684 0.354598 0.833964 0.068 Uiso 0.50(2) 1 calc R U P B 2
C213 C 0.4147(15) 0.2932(18) 0.8698(16) 0.048(7) Uani 0.50(2) 1 d . . P B 2
H21J H 0.457818 0.301021 0.875475 0.073 Uiso 0.50(2) 1 calc R U P B 2
H21K H 0.415417 0.312497 0.914293 0.073 Uiso 0.50(2) 1 calc R U P B 2
H21L H 0.403218 0.233946 0.862100 0.073 Uiso 0.50(2) 1 calc R U P B 2
C1C2 C 0.3252(3) 0.6032(4) 0.6532(4) 0.0246(14) Uani 1 1 d . . . . .
H1CA H 0.277934 0.591934 0.629540 0.030 Uiso 1 1 calc R U . . .
H1CB H 0.331774 0.664180 0.659403 0.030 Uiso 1 1 calc R U . . .
C2C1 C 0.5041(3) 0.5995(5) 0.9209(4) 0.0281(15) Uani 1 1 d . . . . .
H2C1 H 0.502178 0.587975 0.965962 0.034 Uiso 1 1 calc R U . . .
H2C2 H 0.501426 0.660556 0.913482 0.034 Uiso 1 1 calc R U . . .
N1 N 0.000000 0.4376(5) 0.250000 0.051(3) Uani 1 2 d S T P . .
C11N C 0.0475(5) 0.4941(5) 0.2422(7) 0.062(3) Uani 1 1 d . . . . .
H11N H 0.022213 0.535023 0.202667 0.074 Uiso 1 1 calc R U . . .
H11M H 0.073107 0.525573 0.288643 0.074 Uiso 1 1 calc R U . . .
C12N C 0.0944(5) 0.4495(5) 0.2248(6) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.124042 0.413615 0.266813 0.068 Uiso 1 1 calc R U . . .
H12B H 0.069734 0.413455 0.181068 0.068 Uiso 1 1 calc R U . . .
C13N C 0.1337(4) 0.5121(6) 0.2100(5) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.160588 0.545546 0.254977 0.053 Uiso 1 1 calc R U . . .
H13B H 0.103894 0.550484 0.170453 0.053 Uiso 1 1 calc R U . . .
C14N C 0.1780(4) 0.4689(6) 0.1872(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.202910 0.510844 0.177937 0.074 Uiso 1 1 calc R U . . .
H14B H 0.208062 0.431577 0.226652 0.074 Uiso 1 1 calc R U . . .
H14C H 0.151429 0.436510 0.142217 0.074 Uiso 1 1 calc R U . . .
C21N C 0.0351(4) 0.3812(5) 0.3162(6) 0.049(2) Uani 1 1 d . . . . .
H21N H 0.069370 0.350667 0.312461 0.059 Uiso 1 1 calc R U . . .
H21M H 0.003710 0.339546 0.314463 0.059 Uiso 1 1 calc R U . . .
C22N C 0.0665(5) 0.4250(6) 0.3908(7) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.100110 0.464405 0.394908 0.077 Uiso 1 1 calc R U . . .
H22B H 0.033089 0.457172 0.395103 0.077 Uiso 1 1 calc R U . . .
C23N C 0.0970(5) 0.3621(7) 0.4518(6) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.129074 0.328813 0.446019 0.073 Uiso 1 1 calc R U . . .
H23B H 0.062851 0.323615 0.447848 0.073 Uiso 1 1 calc R U . . .
C24N C 0.1309(5) 0.4024(8) 0.5282(7) 0.087(4) Uani 1 1 d . . . . .
H24A H 0.149980 0.358967 0.565934 0.130 Uiso 1 1 calc R U . . .
H24B H 0.165400 0.439641 0.532781 0.130 Uiso 1 1 calc R U . . .
H24C H 0.099171 0.434442 0.534611 0.130 Uiso 1 1 calc R U . . .
N1S N 0.4503(7) 0.3207(8) 0.6800(8) 0.044(3) Uani 0.5 1 d . . P . .
C1S C 0.4732(7) 0.3808(9) 0.7151(8) 0.030(3) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4534(7) 0.750000 0.043(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O1 93.8(3) 2_656 . ?
O1 Ho1 O2A 87.20(17) 2_656 . ?
O1 Ho1 O2A 144.44(17) . . ?
O1 Ho1 O2A 144.44(17) 2_656 2_656 ?
O1 Ho1 O2A 87.20(18) . 2_656 ?
O2A Ho1 O2A 112.0(3) . 2_656 ?
O1 Ho1 O1A 82.54(17) 2_656 . ?
O1 Ho1 O1A 144.20(16) . . ?
O2A Ho1 O1A 71.21(16) . . ?
O2A Ho1 O1A 76.39(16) 2_656 . ?
O1 Ho1 O1A 144.20(16) 2_656 2_656 ?
O1 Ho1 O1A 82.54(17) . 2_656 ?
O2A Ho1 O1A 76.40(16) . 2_656 ?
O2A Ho1 O1A 71.21(16) 2_656 2_656 ?
O1A Ho1 O1A 120.2(2) . 2_656 ?
O1 Ho1 O2 74.77(15) 2_656 . ?
O1 Ho1 O2 76.25(16) . . ?
O2A Ho1 O2 69.73(16) . . ?
O2A Ho1 O2 139.11(16) 2_656 . ?
O1A Ho1 O2 135.31(15) . . ?
O1A Ho1 O2 69.75(15) 2_656 . ?
O1 Ho1 O2 76.25(16) 2_656 2_656 ?
O1 Ho1 O2 74.77(15) . 2_656 ?
O2A Ho1 O2 139.11(16) . 2_656 ?
O2A Ho1 O2 69.73(16) 2_656 2_656 ?
O1A Ho1 O2 69.75(15) . 2_656 ?
O1A Ho1 O2 135.31(15) 2_656 2_656 ?
O2 Ho1 O2 137.1(2) . 2_656 ?
C101 O1 Ho1 177.5(4) . . ?
C201 O2 C2M 110.4(5) . . ?
C201 O2 Ho1 123.6(4) . . ?
C2M O2 Ho1 126.0(4) . . ?
C2A O1A Ho1 127.4(4) . . ?
C4A O2A Ho1 127.8(4) . . ?
O1A C2A C3A 126.2(7) . . ?
O1A C2A C1A 116.7(6) . . ?
C3A C2A C1A 117.1(7) . . ?
C2A C3A C4A 122.0(7) . . ?
O2A C4A C3A 126.3(6) . . ?
O2A C4A C5A 115.1(7) . . ?
C3A C4A C5A 118.5(7) . . ?
O1 C101 C106 121.3(6) . . ?
O1 C101 C102 119.7(6) . . ?
C106 C101 C102 119.0(6) . . ?
C103 C102 C101 119.4(6) . . ?
C103 C102 C2C1 121.6(6) . 2_656 ?
C101 C102 C2C1 118.8(6) . 2_656 ?
C102 C103 C104 123.1(6) . . ?
C103 C104 C105 115.8(6) . . ?
C103 C104 C107 122.1(7) . . ?
C105 C104 C107 122.0(7) . . ?
C106 C105 C104 123.0(7) . . ?
C105 C106 C101 119.5(6) . . ?
C105 C106 C1C2 120.0(6) . . ?
C101 C106 C1C2 120.4(6) . . ?
C111 C107 C104 120.8(10) . . ?
C110 C107 C104 119.2(10) . . ?
C111 C107 C112 112.0(12) . . ?
C104 C107 C112 106.9(8) . . ?
C110 C107 C108 113.6(11) . . ?
C104 C107 C108 105.3(8) . . ?
C110 C107 C109 110.3(10) . . ?
C104 C107 C109 108.3(8) . . ?
C108 C107 C109 97.9(9) . . ?
C111 C107 C113 110.5(11) . . ?
C104 C107 C113 107.0(8) . . ?
C112 C107 C113 97.0(10) . . ?
C202 C201 C206 121.7(6) . . ?
C202 C201 O2 119.1(6) . . ?
C206 C201 O2 119.2(6) . . ?
C201 C202 C203 118.9(6) . . ?
C201 C202 C1C2 122.3(6) . . ?
C203 C202 C1C2 118.7(6) . . ?
C202 C203 C204 121.1(7) . . ?
C205 C204 C203 117.5(6) . . ?
C205 C204 C207 122.5(7) . . ?
C203 C204 C207 120.0(7) . . ?
C204 C205 C206 123.2(6) . . ?
C201 C206 C205 117.4(7) . . ?
C201 C206 C2C1 122.0(6) . . ?
C205 C206 C2C1 120.5(6) . . ?
C213 C207 C212 114.2(13) . . ?
C209 C207 C204 116.0(9) . . ?
C213 C207 C204 116.6(13) . . ?
C212 C207 C204 111.2(8) . . ?
C209 C207 C208 115.7(14) . . ?
C204 C207 C208 106.2(11) . . ?
C209 C207 C210 108.5(12) . . ?
C204 C207 C210 104.3(8) . . ?
C208 C207 C210 105.0(12) . . ?
C213 C207 C211 102.9(14) . . ?
C212 C207 C211 101.1(11) . . ?
C204 C207 C211 109.1(8) . . ?
C106 C1C2 C202 110.3(5) . . ?
C206 C2C1 C102 112.4(6) . 2_656 ?
C21N N1 C21N 106.4(8) 2 . ?
C21N N1 C11N 111.3(6) 2 2 ?
C21N N1 C11N 110.6(5) . 2 ?
C21N N1 C11N 110.6(5) 2 . ?
C21N N1 C11N 111.3(6) . . ?
C11N N1 C11N 106.8(8) 2 . ?
C12N C11N N1 115.0(6) . . ?
C13N C12N C11N 110.1(7) . . ?
C12N C13N C14N 111.1(7) . . ?
N1 C21N C22N 115.3(7) . . ?
C23N C22N C21N 110.1(7) . . ?
C22N C23N C24N 112.5(9) . . ?
N1S C1S C2S 174.3(15) . . ?
N1S C1S C1S 124.0(10) . 2_656 ?
C2S C1S C1S 59.5(7) . 2_656 ?
C1S C2S C1S 61.1(13) 2_656 . ?
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 O1 2.151(4) 2_656 ?
Ho1 O1 2.151(4) . ?
Ho1 O2A 2.371(4) . ?
Ho1 O2A 2.371(4) 2_656 ?
Ho1 O1A 2.380(5) . ?
Ho1 O1A 2.380(4) 2_656 ?
Ho1 O2 2.602(4) . ?
Ho1 O2 2.602(4) 2_656 ?
O1 C101 1.326(8) . ?
O2 C201 1.398(8) . ?
O2 C2M 1.440(8) . ?
O1A C2A 1.263(8) . ?
O2A C4A 1.268(9) . ?
C1A C2A 1.511(10) . ?
C2A C3A 1.394(10) . ?
C3A C4A 1.402(10) . ?
C4A C5A 1.509(10) . ?
C101 C106 1.398(9) . ?
C101 C102 1.408(9) . ?
C102 C103 1.390(10) . ?
C102 C2C1 1.513(10) 2_656 ?
C103 C104 1.396(10) . ?
C104 C105 1.405(10) . ?
C104 C107 1.512(10) . ?
C105 C106 1.390(9) . ?
C106 C1C2 1.517(9) . ?
C107 C111 1.316(17) . ?
C107 C110 1.339(17) . ?
C107 C112 1.635(18) . ?
C107 C108 1.635(16) . ?
C107 C109 1.665(15) . ?
C107 C113 1.697(17) . ?
C201 C202 1.384(10) . ?
C201 C206 1.386(9) . ?
C202 C203 1.399(9) . ?
C202 C1C2 1.523(9) . ?
C203 C204 1.406(10) . ?
C204 C205 1.373(10) . ?
C204 C207 1.542(10) . ?
C205 C206 1.402(10) . ?
C206 C2C1 1.508(10) . ?
C207 C209 1.358(18) . ?
C207 C213 1.49(3) . ?
C207 C212 1.506(17) . ?
C207 C208 1.54(3) . ?
C207 C210 1.652(17) . ?
C207 C211 1.68(2) . ?
N1 C21N 1.511(10) 2 ?
N1 C21N 1.511(10) . ?
N1 C11N 1.523(9) 2 ?
N1 C11N 1.523(9) . ?
C11N C12N 1.522(10) . ?
C12N C13N 1.510(11) . ?
C13N C14N 1.531(11) . ?
C21N C22N 1.528(13) . ?
C22N C23N 1.502(15) . ?
C23N C24N 1.531(13) . ?
N1S C1S 1.169(19) . ?
C1S C2S 1.354(17) . ?
C1S C1S 1.38(3) 2_656 ?
