#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715231.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_7715231
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 N2 O8 Pr'
_chemical_formula_weight         1297.55
_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   geom
_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                 120.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.746(5)
_cell_length_b                   16.124(3)
_cell_length_c                   21.064(4)
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.61
_cell_measurement_theta_min      1.63
_cell_volume                     6973(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 1.90, Darmstadt 2020
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0755
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       -20
_diffrn_reflns_number            36655
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.8574
_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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0611
_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)+(0.0672P)²+80.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4506
_reflns_number_total             6124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           pr_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               7715231
_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   0.823
_shelx_estimated_absorpt_t_max   0.949
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
Pr1 Pr 1.000000 -0.25058(3) 1.250000 0.02025(15) Uani 1 2 d S T P . .
O1 O 0.9436(2) -0.1550(2) 1.1641(2) 0.0229(9) Uani 1 1 d . . . . .
O2 O 1.0827(2) -0.1871(2) 1.2128(2) 0.0230(9) Uani 1 1 d . . . . .
O1A O 1.0050(2) -0.3367(3) 1.3505(2) 0.0341(11) Uani 1 1 d . . . . .
O2A O 1.1055(2) -0.3263(2) 1.3177(2) 0.0250(9) Uani 1 1 d . . . . .
C1A C 1.0344(4) -0.3605(5) 1.4732(4) 0.049(2) Uani 1 1 d . . . . .
H1AA H 1.074295 -0.366483 1.520961 0.074 Uiso 1 1 calc R U . . .
H1AB H 1.009067 -0.313463 1.474911 0.074 Uiso 1 1 calc R U . . .
H1AC H 1.008455 -0.411314 1.461846 0.074 Uiso 1 1 calc R U . . .
C2A C 1.0520(3) -0.3455(4) 1.4147(4) 0.0309(15) Uani 1 1 d . . . . .
C3A C 1.1176(3) -0.3446(4) 1.4350(3) 0.0315(15) Uani 1 1 d . . . . .
H3A H 1.148974 -0.351014 1.485609 0.038 Uiso 1 1 calc R U . . .
C4A C 1.1402(3) -0.3350(3) 1.3856(4) 0.0275(14) Uani 1 1 d . . . . .
C5A C 1.2130(3) -0.3365(5) 1.4167(4) 0.0380(17) Uani 1 1 d . . . . .
H5AA H 1.234967 -0.343585 1.470070 0.057 Uiso 1 1 calc R U . . .
H5AB H 1.224326 -0.382786 1.395019 0.057 Uiso 1 1 calc R U . . .
H5AC H 1.226874 -0.284230 1.405105 0.057 Uiso 1 1 calc R U . . .
C2M C 1.1256(3) -0.2357(4) 1.1974(4) 0.0319(16) Uani 1 1 d . . . . .
H2MA H 1.117590 -0.294811 1.200298 0.048 Uiso 1 1 calc R U . . .
H2MB H 1.117291 -0.222558 1.148039 0.048 Uiso 1 1 calc R U . . .
H2MC H 1.170948 -0.222566 1.233539 0.048 Uiso 1 1 calc R U . . .
C101 C 0.9087(3) -0.0998(4) 1.1132(3) 0.0236(13) Uani 1 1 d . . . . .
C102 C 0.8495(3) -0.0700(3) 1.1049(3) 0.0205(12) Uani 1 1 d . . . . .
C103 C 0.8166(3) -0.0079(4) 1.0534(3) 0.0251(13) Uani 1 1 d . . . . .
H10A H 0.776663 0.011809 1.047941 0.030 Uiso 1 1 calc R U . . .
C104 C 0.8387(3) 0.0268(4) 1.0097(3) 0.0277(14) Uani 1 1 d . . . . .
C105 C 0.8969(3) -0.0054(4) 1.0187(3) 0.0289(14) Uani 1 1 d . . . . .
H10B H 0.913169 0.016310 0.989023 0.035 Uiso 1 1 calc R U . . .
C106 C 0.9323(3) -0.0676(4) 1.0686(3) 0.0255(14) Uani 1 1 d . . . . .
C107 C 0.8022(4) 0.0981(4) 0.9562(4) 0.0398(18) Uani 1 1 d . . . . .
C108 C 0.7950(6) 0.0755(8) 0.8767(6) 0.030(3) Uani 0.533(10) 1 d . U P A 1
H10C H 0.837158 0.056946 0.883994 0.046 Uiso 0.533(10) 1 calc R U P A 1
H10D H 0.762768 0.031236 0.853139 0.046 Uiso 0.533(10) 1 calc R U P A 1
H10E H 0.780759 0.124879 0.845255 0.046 Uiso 0.533(10) 1 calc R U P A 1
C109 C 0.7461(7) 0.1235(9) 0.9483(7) 0.039(3) Uani 0.533(10) 1 d . U P A 1
H10F H 0.728967 0.168958 0.912644 0.058 Uiso 0.533(10) 1 calc R U P A 1
H10G H 0.715041 0.077352 0.930660 0.058 Uiso 0.533(10) 1 calc R U P A 1
H10H H 0.752778 0.142875 0.995666 0.058 Uiso 0.533(10) 1 calc R U P A 1
C110 C 0.8559(7) 0.1710(9) 0.9802(8) 0.045(4) Uani 0.533(10) 1 d . U P A 1
H11A H 0.896148 0.148082 0.985113 0.068 Uiso 0.533(10) 1 calc R U P A 1
H11B H 0.839225 0.214574 0.942706 0.068 Uiso 0.533(10) 1 calc R U P A 1
H11C H 0.864927 0.194449 1.027317 0.068 Uiso 0.533(10) 1 calc R U P A 1
C111 C 0.7300(7) 0.0640(9) 0.9002(8) 0.034(4) Uani 0.467(10) 1 d . U P A 2
H11D H 0.712457 0.036150 0.927920 0.051 Uiso 0.467(10) 1 calc R U P A 2
H11E H 0.701631 0.110524 0.872596 0.051 Uiso 0.467(10) 1 calc R U P A 2
H11F H 0.731952 0.024551 0.865939 0.051 Uiso 0.467(10) 1 calc R U P A 2
C112 C 0.7826(8) 0.1660(9) 1.0019(8) 0.037(4) Uani 0.467(10) 1 d . U P A 2
H11G H 0.762398 0.136535 1.026114 0.056 Uiso 0.467(10) 1 calc R U P A 2
H11H H 0.821951 0.194439 1.038912 0.056 Uiso 0.467(10) 1 calc R U P A 2
H11I H 0.751796 0.206788 0.967443 0.056 Uiso 0.467(10) 1 calc R U P A 2
C113 C 0.8290(8) 0.1360(10) 0.9238(9) 0.044(4) Uani 0.467(10) 1 d . U P A 2
H11J H 0.799745 0.179582 0.891746 0.066 Uiso 0.467(10) 1 calc R U P A 2
H11K H 0.870283 0.160953 0.960712 0.066 Uiso 0.467(10) 1 calc R U P A 2
H11L H 0.837342 0.096162 0.894287 0.066 Uiso 0.467(10) 1 calc R U P A 2
C201 C 1.0922(3) -0.1016(3) 1.2094(3) 0.0218(13) Uani 1 1 d . . . . .
C202 C 1.0531(3) -0.0594(4) 1.1436(3) 0.0225(13) Uani 1 1 d . . . . .
C203 C 1.0678(3) 0.0240(4) 1.1405(3) 0.0273(14) Uani 1 1 d . . . . .
H20A H 1.042797 0.053352 1.095764 0.033 Uiso 1 1 calc R U . . .
C204 C 1.1173(3) 0.0654(4) 1.1999(4) 0.0286(15) Uani 1 1 d . . . . .
C205 C 1.1518(3) 0.0216(4) 1.2658(3) 0.0252(13) Uani 1 1 d . . . . .
H20B H 1.184676 0.049467 1.307871 0.030 Uiso 1 1 calc R U . . .
C206 C 1.1395(3) -0.0614(4) 1.2718(3) 0.0212(13) Uani 1 1 d . . . . .
C207 C 1.1342(3) 0.1568(4) 1.1946(4) 0.0352(16) Uani 1 1 d . . . . .
C208 C 1.0873(8) 0.2037(9) 1.1305(8) 0.034(4) Uani 0.472(13) 1 d . U P B 1
H20C H 1.043829 0.197835 1.124668 0.051 Uiso 0.472(13) 1 calc R U P B 1
H20D H 1.099732 0.262326 1.137195 0.051 Uiso 0.472(13) 1 calc R U P B 1
H20E H 1.086745 0.182340 1.086672 0.051 Uiso 0.472(13) 1 calc R U P B 1
C209 C 1.1401(7) 0.2104(9) 1.2660(7) 0.030(4) Uani 0.472(13) 1 d . U P B 1
H20F H 1.171050 0.182743 1.311904 0.045 Uiso 0.472(13) 1 calc R U P B 1
H20G H 1.155331 0.266715 1.265506 0.045 Uiso 0.472(13) 1 calc R U P B 1
H20H H 1.097254 0.212986 1.262212 0.045 Uiso 0.472(13) 1 calc R U P B 1
C210 C 1.2016(8) 0.1625(10) 1.2073(9) 0.045(5) Uani 0.472(13) 1 d . U P B 1
H21A H 1.231110 0.130054 1.250807 0.068 Uiso 0.472(13) 1 calc R U P B 1
H21B H 1.202550 0.140670 1.164407 0.068 Uiso 0.472(13) 1 calc R U P B 1
H21C H 1.215536 0.220657 1.214929 0.068 Uiso 0.472(13) 1 calc R U P B 1
C211 C 1.0692(7) 0.2041(8) 1.1474(8) 0.034(3) Uani 0.528(13) 1 d . U P B 2
H21D H 1.042089 0.173649 1.101731 0.051 Uiso 0.528(13) 1 calc R U P B 2
H21E H 1.046093 0.209075 1.174863 0.051 Uiso 0.528(13) 1 calc R U P B 2
H21F H 1.078478 0.259607 1.135938 0.051 Uiso 0.528(13) 1 calc R U P B 2
C212 C 1.1754(7) 0.1943(9) 1.2595(7) 0.041(4) Uani 0.528(13) 1 d . U P B 2
H21G H 1.182963 0.251694 1.250350 0.062 Uiso 0.528(13) 1 calc R U P B 2
H21H H 1.155949 0.194062 1.291021 0.062 Uiso 0.528(13) 1 calc R U P B 2
H21I H 1.216852 0.164309 1.283929 0.062 Uiso 0.528(13) 1 calc R U P B 2
C213 C 1.1673(7) 0.1532(9) 1.1431(8) 0.045(4) Uani 0.528(13) 1 d . U P B 2
H21J H 1.137331 0.126074 1.096460 0.067 Uiso 0.528(13) 1 calc R U P B 2
H21K H 1.176358 0.209725 1.133570 0.067 Uiso 0.528(13) 1 calc R U P B 2
H21L H 1.208047 0.121732 1.168297 0.067 Uiso 0.528(13) 1 calc R U P B 2
C1C2 C 0.9954(3) -0.0994(4) 1.0779(3) 0.0257(14) Uani 1 1 d . . . . .
H1CA H 0.997482 -0.087344 1.033054 0.031 Uiso 1 1 calc R U . . .
H1CB H 0.997577 -0.160283 1.084764 0.031 Uiso 1 1 calc R U . . .
C2C1 C 1.1747(3) -0.1038(4) 1.3464(3) 0.0256(14) Uani 1 1 d . . . . .
H2C1 H 1.166972 -0.164361 1.340180 0.031 Uiso 1 1 calc R U . . .
H2C2 H 1.222201 -0.094067 1.369578 0.031 Uiso 1 1 calc R U . . .
N1 N 0.500000 0.0655(4) 0.750000 0.046(3) Uani 1 2 d S T P . .
C11N C 0.5355(4) 0.1200(4) 0.8177(5) 0.051(2) Uani 1 1 d . . . . .
H11N H 0.570226 0.150438 0.814454 0.061 Uiso 1 1 calc R U . . .
H11M H 0.504369 0.161671 0.816382 0.061 Uiso 1 1 calc R U . . .
C12N C 0.5663(4) 0.0764(5) 0.8915(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.532620 0.044982 0.895949 0.077 Uiso 1 1 calc R U . . .
H12B H 0.599688 0.036626 0.895385 0.077 Uiso 1 1 calc R U . . .
C13N C 0.5967(4) 0.1385(5) 0.9510(6) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.562909 0.177468 0.947268 0.075 Uiso 1 1 calc R U . . .
H13B H 0.629303 0.170857 0.945281 0.075 Uiso 1 1 calc R U . . .
C14N C 0.6301(5) 0.0971(7) 1.0272(6) 0.082(4) Uani 1 1 d . . . . .
H14A H 0.649698 0.139742 1.065378 0.123 Uiso 1 1 calc R U . . .
H14B H 0.597747 0.065825 1.033368 0.123 Uiso 1 1 calc R U . . .
H14C H 0.664088 0.059220 1.031381 0.123 Uiso 1 1 calc R U . . .
C21N C 0.4513(5) 0.0065(5) 0.7562(7) 0.071(3) Uani 1 1 d . . . . .
H21N H 0.425831 -0.023626 0.709193 0.085 Uiso 1 1 calc R U . . .
H21M H 0.476145 -0.035040 0.794962 0.085 Uiso 1 1 calc R U . . .
C22N C 0.4045(4) 0.0510(5) 0.7739(6) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.429107 0.087534 0.817026 0.070 Uiso 1 1 calc R U . . .
H22B H 0.374210 0.085845 0.731764 0.070 Uiso 1 1 calc R U . . .
C23N C 0.3662(4) -0.0121(5) 0.7903(4) 0.0435(19) Uani 1 1 d . . . . .
H23A H 0.396769 -0.048989 0.830459 0.052 Uiso 1 1 calc R U . . .
H23B H 0.339951 -0.046671 0.746171 0.052 Uiso 1 1 calc R U . . .
C24N C 0.3213(4) 0.0304(6) 0.8124(4) 0.048(2) Uani 1 1 d . . . . .
H24A H 0.297155 -0.011650 0.822699 0.072 Uiso 1 1 calc R U . . .
H24B H 0.347350 0.063953 0.856550 0.072 Uiso 1 1 calc R U . . .
H24C H 0.290595 0.066269 0.772357 0.072 Uiso 1 1 calc R U . . .
N1S N 0.5497(7) 0.3228(8) 0.8184(8) 0.047(3) Uani 0.5 1 d . . P . .
C1S C 0.5260(7) 0.3820(9) 0.7858(7) 0.031(3) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4557(6) 0.750000 0.044(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'
Pr Pr -0.2180 2.8214 '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 Pr1 O1 92.9(2) 2_757 . ?
O1 Pr1 O1A 145.78(15) 2_757 2_757 ?
O1 Pr1 O1A 86.72(15) . 2_757 ?
O1 Pr1 O1A 86.72(15) 2_757 . ?
O1 Pr1 O1A 145.78(15) . . ?
O1A Pr1 O1A 112.1(2) 2_757 . ?
O1 Pr1 O2A 81.59(14) 2_757 . ?
O1 Pr1 O2A 145.18(14) . . ?
O1A Pr1 O2A 79.48(14) 2_757 . ?
O1A Pr1 O2A 68.61(14) . . ?
O1 Pr1 O2A 145.18(14) 2_757 2_757 ?
O1 Pr1 O2A 81.59(14) . 2_757 ?
O1A Pr1 O2A 68.61(14) 2_757 2_757 ?
O1A Pr1 O2A 79.47(14) . 2_757 ?
O2A Pr1 O2A 121.34(19) . 2_757 ?
O1 Pr1 O2 75.07(13) 2_757 . ?
O1 Pr1 O2 74.17(14) . . ?
O1A Pr1 O2 71.94(14) 2_757 . ?
O1A Pr1 O2 137.76(14) . . ?
O2A Pr1 O2 71.19(13) . . ?
O2A Pr1 O2 134.41(13) 2_757 . ?
O1 Pr1 O2 74.17(14) 2_757 2_757 ?
O1 Pr1 O2 75.07(13) . 2_757 ?
O1A Pr1 O2 137.76(14) 2_757 2_757 ?
O1A Pr1 O2 71.94(14) . 2_757 ?
O2A Pr1 O2 134.40(13) . 2_757 ?
O2A Pr1 O2 71.19(13) 2_757 2_757 ?
O2 Pr1 O2 134.70(17) . 2_757 ?
C101 O1 Pr1 178.2(4) . . ?
C201 O2 C2M 111.7(4) . . ?
C201 O2 Pr1 123.7(3) . . ?
C2M O2 Pr1 124.5(3) . . ?
C2A O1A Pr1 128.1(4) . . ?
C4A O2A Pr1 127.2(4) . . ?
O1A C2A C3A 125.5(6) . . ?
O1A C2A C1A 115.9(6) . . ?
C3A C2A C1A 118.5(6) . . ?
C2A C3A C4A 124.1(6) . . ?
O2A C4A C3A 125.9(6) . . ?
O2A C4A C5A 116.8(6) . . ?
C3A C4A C5A 117.3(6) . . ?
O1 C101 C102 120.7(5) . . ?
O1 C101 C106 119.6(6) . . ?
C102 C101 C106 119.7(6) . . ?
C103 C102 C101 118.4(5) . . ?
C103 C102 C2C1 122.1(6) . 2_757 ?
C101 C102 C2C1 119.4(5) . 2_757 ?
C104 C103 C102 123.8(6) . . ?
C103 C104 C105 116.0(6) . . ?
C103 C104 C107 121.8(6) . . ?
C105 C104 C107 122.2(6) . . ?
C106 C105 C104 123.4(6) . . ?
C105 C106 C101 118.7(6) . . ?
C105 C106 C1C2 122.0(5) . . ?
C101 C106 C1C2 119.3(5) . . ?
C113 C107 C104 119.6(10) . . ?
C109 C107 C104 119.1(9) . . ?
C113 C107 C111 113.4(10) . . ?
C104 C107 C111 106.3(7) . . ?
C109 C107 C110 113.7(9) . . ?
C104 C107 C110 104.4(7) . . ?
C109 C107 C108 111.0(9) . . ?
C104 C107 C108 108.3(7) . . ?
C110 C107 C108 98.2(8) . . ?
C113 C107 C112 110.4(10) . . ?
C104 C107 C112 106.6(7) . . ?
C111 C107 C112 98.2(9) . . ?
C206 C201 C202 122.0(5) . . ?
C206 C201 O2 119.0(5) . . ?
C202 C201 O2 119.0(5) . . ?
C203 C202 C201 117.2(6) . . ?
C203 C202 C1C2 119.9(5) . . ?
C201 C202 C1C2 122.9(5) . . ?
C204 C203 C202 122.7(5) . . ?
C203 C204 C205 117.5(6) . . ?
C203 C204 C207 121.9(6) . . ?
C205 C204 C207 120.6(6) . . ?
C206 C205 C204 122.1(6) . . ?
C201 C206 C205 118.2(5) . . ?
C201 C206 C2C1 122.1(5) . . ?
C205 C206 C2C1 119.7(6) . . ?
C208 C207 C210 112.7(10) . . ?
C212 C207 C204 115.8(8) . . ?
C208 C207 C204 117.1(8) . . ?
C210 C207 C204 110.0(8) . . ?
C212 C207 C211 113.9(9) . . ?
C204 C207 C211 107.8(7) . . ?
C212 C207 C213 109.9(9) . . ?
C204 C207 C213 104.1(7) . . ?
C211 C207 C213 104.3(9) . . ?
C208 C207 C209 104.1(9) . . ?
C210 C207 C209 102.1(9) . . ?
C204 C207 C209 109.6(7) . . ?
C106 C1C2 C202 111.0(5) . . ?
C102 C2C1 C206 109.9(5) 2_757 . ?
C11N N1 C11N 109.3(7) 2_656 . ?
C11N N1 C21N 111.2(5) 2_656 2_656 ?
C11N N1 C21N 110.3(5) . 2_656 ?
C11N N1 C21N 110.3(5) 2_656 . ?
C11N N1 C21N 111.2(5) . . ?
C21N N1 C21N 104.5(7) 2_656 . ?
C12N C11N N1 116.6(6) . . ?
C13N C12N C11N 109.4(7) . . ?
C12N C13N C14N 111.4(8) . . ?
C22N C21N N1 113.6(6) . . ?
C23N C22N C21N 109.6(6) . . ?
C22N C23N C24N 111.1(7) . . ?
N1S C1S C2S 176.7(15) . . ?
N1S C1S C1S 123.6(10) . 2_656 ?
C2S C1S C1S 59.7(6) . 2_656 ?
C1S C2S C1S 60.6(12) 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
Pr1 O1 2.238(4) 2_757 ?
Pr1 O1 2.238(4) . ?
Pr1 O1A 2.484(4) 2_757 ?
Pr1 O1A 2.484(4) . ?
Pr1 O2A 2.493(4) . ?
Pr1 O2A 2.493(4) 2_757 ?
Pr1 O2 2.657(4) . ?
Pr1 O2 2.657(4) 2_757 ?
O1 C101 1.317(7) . ?
O2 C201 1.405(7) . ?
O2 C2M 1.445(7) . ?
O1A C2A 1.256(8) . ?
O2A C4A 1.250(7) . ?
C1A C2A 1.506(9) . ?
C2A C3A 1.393(10) . ?
C3A C4A 1.399(9) . ?
C4A C5A 1.509(9) . ?
C101 C102 1.412(8) . ?
C101 C106 1.411(8) . ?
C102 C103 1.393(8) . ?
C102 C2C1 1.508(8) 2_757 ?
C103 C104 1.388(9) . ?
C104 C105 1.399(9) . ?
C104 C107 1.536(9) . ?
C105 C106 1.388(9) . ?
C106 C1C2 1.502(9) . ?
C107 C113 1.298(17) . ?
C107 C109 1.321(15) . ?
C107 C111 1.614(16) . ?
C107 C110 1.616(16) . ?
C107 C108 1.638(13) . ?
C107 C112 1.670(16) . ?
C201 C206 1.387(8) . ?
C201 C202 1.398(8) . ?
C202 C203 1.398(8) . ?
C202 C1C2 1.517(8) . ?
C203 C204 1.383(9) . ?
C204 C205 1.398(9) . ?
C204 C207 1.546(9) . ?
C205 C206 1.388(8) . ?
C206 C2C1 1.523(8) . ?
C207 C212 1.360(15) . ?
C207 C208 1.457(16) . ?
C207 C210 1.488(17) . ?
C207 C211 1.552(15) . ?
C207 C213 1.630(15) . ?
C207 C209 1.678(15) . ?
N1 C11N 1.519(9) 2_656 ?
N1 C11N 1.519(9) . ?
N1 C21N 1.553(8) 2_656 ?
N1 C21N 1.553(8) . ?
C11N C12N 1.518(12) . ?
C12N C13N 1.480(13) . ?
C13N C14N 1.540(12) . ?
C21N C22N 1.519(10) . ?
C22N C23N 1.513(10) . ?
C23N C24N 1.525(10) . ?
N1S C1S 1.144(18) . ?
C1S C2S 1.377(17) . ?
C1S C1S 1.39(3) 2_656 ?
