#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:12:41 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061715.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_7061715
loop_
_publ_author_name
'Shi, Kai'
'Lu, Chengrong'
'Zhao, Bei'
_publ_section_title
;
 Carboxylation of terminal alkynes with CO2 catalyzed by
 imidazolium-bridged bis(phenolato) rare-earth metal complexes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16998
_journal_page_last               17003
_journal_paper_doi               10.1039/D2NJ03130B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C99 H141 Cl3 N6 O6 Y2, 4[C4H8O]'
_chemical_formula_sum            'C115 H173 Cl3 N6 O10 Y2'
_chemical_formula_weight         2083.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5969(6)
_cell_length_b                   24.3651(11)
_cell_length_c                   31.8323(12)
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    119.96
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.18
_cell_volume                     11246.3(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      119.96
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            234999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.696
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7774.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         25827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+12.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17067
_reflns_number_total             25827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03130b2.cif
_cod_data_source_block           mo_b220719e_0m_a
_cod_depositor_comments
'Adding full bibliography for 7061714--7061717.cif.'
_cod_database_code               7061715
_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_max   0.802
_shelx_estimated_absorpt_t_min   0.723
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00V(H00C,H00D), C012(H01A,H01B), C01A(H01F,H01G), C01F(H01J,
 H01K), C01T(H01W,H01X)
1.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00T(H00T), C3(H3), C00Y(H00Y), C1(H1), C015(H015), C016(H016),
 C01C(H01H), C01D(H01I), C2(H2), C01M(H01R), C01N(H01S), C01W(H01Y), C01Z(H01Z),
  C022(H022), C028(H028), C02D(H02P), C02F(H02T), C02G(H02U), C02L(H02),
 C02P(H6)
1.c Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C01I(H01L,H01M,H01N), C01L(H01O,H01P,H01Q), C01Q(H01T,
 H01U,H01V), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C026(H02G,H02H,H02I),
 C02A(H02J,H02K,H02L), C02C(H02M,H02N,H02O), C02E(H02Q,H02R,H02S), C02I(H02V,
 H02W,H02X), C02J(H02Y,H,HA), C02K(H02Z,HB,HC), C02M(H4,HD,HE), C02O(H5,HF,HG),
 C02Q(H7,HH,HI), C02R(H8,HJ,HK), C02V(H9,HL,HM), C02W(H10,HN,HO), C02X(H11,HP,
 HQ), C02Y(H12,HR,HS), C02Z(H13,HT,HU), C030(H03A,H03B,H03C), C031(H03D,H03E,
 H03F), C032(H03G,H03H,H03I), C035(H03J,H03K,H03L), C036(H03M,H03N,H03O),
 C038(H03P,H03Q,H03R), C039(H03S,H03T,H03U), C03B(H03V,H03W,H03X), C03C(H03Y,HV,
 HW), C03D(H03Z,HX,HY), C03F(H03,HZ,H17), C03G(H14,H18,H19), C03H(H15,H20,H21),
 C03L(H16,H22,H23)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 624 electrons were 
found in a volume of 2654Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.155[C4H8O] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Y1 Y 0.37216(2) 0.22199(2) 0.68482(2) 0.01209(7) Uani 1 1 d . . . . .
Y2 Y 0.33166(2) 0.22600(2) 0.80679(2) 0.01223(7) Uani 1 1 d . . . . .
Cl2 Cl 0.22056(5) 0.20818(3) 0.73003(2) 0.01408(15) Uani 1 1 d . . . . .
Cl3 Cl 0.40708(5) 0.29638(3) 0.75116(2) 0.01465(15) Uani 1 1 d . . . . .
Cl1 Cl 0.43451(5) 0.15789(3) 0.75846(2) 0.01494(15) Uani 1 1 d . . . . .
O6 O 0.22041(14) 0.28131(8) 0.81676(6) 0.0152(4) Uani 1 1 d . . . . .
O5 O 0.29940(14) 0.15036(8) 0.83611(6) 0.0152(4) Uani 1 1 d . . . . .
O1 O 0.51217(14) 0.21219(8) 0.67316(6) 0.0163(5) Uani 1 1 d . . . . .
O3 O 0.32966(14) 0.29413(8) 0.64958(6) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.43911(14) 0.25400(8) 0.85171(6) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.30407(14) 0.16031(8) 0.64525(6) 0.0158(4) Uani 1 1 d . . . . .
N00C N 0.16825(17) 0.35690(10) 0.68916(7) 0.0142(5) Uani 1 1 d . . . . .
N00E N 0.22038(17) 0.38979(10) 0.75003(7) 0.0144(5) Uani 1 1 d . . . . .
N00F N 0.63565(17) 0.29080(10) 0.75089(8) 0.0165(5) Uani 1 1 d . . . . .
N00G N 0.62671(17) 0.25010(10) 0.81027(8) 0.0165(5) Uani 1 1 d . . . . .
N00H N 0.24106(17) 0.07146(10) 0.70820(7) 0.0148(5) Uani 1 1 d . . . . .
N00I N 0.15619(17) 0.08868(10) 0.75791(7) 0.0147(5) Uani 1 1 d . . . . .
C00K C 0.1696(2) 0.32107(12) 0.83163(9) 0.0148(6) Uani 1 1 d . . . . .
C00L C 0.1909(2) 0.37635(12) 0.82436(9) 0.0140(6) Uani 1 1 d . . . . .
C00M C 0.7524(2) 0.25453(12) 0.67459(9) 0.0159(6) Uani 1 1 d . . . . .
H00M H 0.789376 0.285121 0.684197 0.019 Uiso 1 1 calc R U . . .
C00N C 0.2724(2) 0.10256(11) 0.85215(9) 0.0140(6) Uani 1 1 d . . . . .
C00P C 0.6596(2) 0.25468(12) 0.68061(9) 0.0150(6) Uani 1 1 d . . . . .
C00Q C 0.2604(2) 0.39120(12) 0.79494(9) 0.0156(6) Uani 1 1 d . . . . .
H00A H 0.284457 0.428476 0.801935 0.019 Uiso 1 1 calc R U . . .
H00B H 0.312795 0.365226 0.799151 0.019 Uiso 1 1 calc R U . . .
C00R C 0.1879(2) 0.07947(12) 0.83530(9) 0.0153(6) Uani 1 1 d . . . . .
C00S C 0.1890(2) 0.33066(12) 0.61656(9) 0.0146(6) Uani 1 1 d . . . . .
C00T C 0.7337(2) 0.16903(12) 0.64054(9) 0.0164(6) Uani 1 1 d . . . . .
H00T H 0.759704 0.139266 0.626694 0.020 Uiso 1 1 calc R U . . .
C00U C 0.6009(2) 0.21072(12) 0.66610(9) 0.0150(6) Uani 1 1 d . . . . .
C00V C 0.1414(2) 0.31730(12) 0.65462(9) 0.0151(6) Uani 1 1 d . . . . .
H00C H 0.073787 0.318559 0.646933 0.018 Uiso 1 1 calc R U . . .
H00D H 0.158240 0.279684 0.664420 0.018 Uiso 1 1 calc R U . . .
C00W C 0.2844(2) 0.32293(11) 0.61762(9) 0.0143(6) Uani 1 1 d . . . . .
C3 C 0.6140(2) 0.24428(12) 0.76866(10) 0.0159(6) Uani 1 1 d . . . . .
H3 H 0.592839 0.211925 0.753977 0.019 Uiso 1 1 calc R U . . .
C00Y C 0.2739(2) 0.36634(12) 0.54926(9) 0.0153(6) Uani 1 1 d . . . . .
H00Y H 0.303639 0.379869 0.526318 0.018 Uiso 1 1 calc R U . . .
C1 C 0.2423(2) 0.08075(11) 0.74944(9) 0.0147(6) Uani 1 1 d . . . . .
H1 H 0.295760 0.081588 0.769487 0.018 Uiso 1 1 calc R U . . .
C010 C 0.0935(2) 0.31005(12) 0.85466(9) 0.0158(6) Uani 1 1 d . . . . .
C011 C 0.5901(2) 0.23204(12) 0.88231(9) 0.0155(6) Uani 1 1 d . . . . .
C012 C 0.6103(2) 0.20690(12) 0.84139(9) 0.0165(6) Uani 1 1 d . . . . .
H01A H 0.665376 0.183091 0.846479 0.020 Uiso 1 1 calc R U . . .
H01B H 0.557512 0.183787 0.829828 0.020 Uiso 1 1 calc R U . . .
C013 C 0.7928(2) 0.21172(12) 0.65523(9) 0.0144(6) Uani 1 1 d . . . . .
C014 C 0.2148(2) 0.16963(12) 0.55641(9) 0.0179(7) Uani 1 1 d . . . . .
C015 C 0.6572(2) 0.23109(12) 0.91680(9) 0.0184(7) Uani 1 1 d . . . . .
H015 H 0.713000 0.211796 0.914620 0.022 Uiso 1 1 calc R U . . .
C016 C 0.1566(2) 0.02981(12) 0.85004(9) 0.0152(6) Uani 1 1 d . . . . .
H016 H 0.097882 0.016322 0.838679 0.018 Uiso 1 1 calc R U . . .
C017 C 0.4654(2) 0.38805(14) 0.55192(10) 0.0249(8) Uani 1 1 d . . . . .
H01C H 0.451037 0.368558 0.525042 0.037 Uiso 1 1 calc R U . . .
H01D H 0.531964 0.394639 0.557055 0.037 Uiso 1 1 calc R U . . .
H01E H 0.432630 0.423222 0.550652 0.037 Uiso 1 1 calc R U . . .
C018 C 0.5054(2) 0.25908(12) 0.88430(9) 0.0156(6) Uani 1 1 d . . . . .
C019 C 0.3269(2) 0.07319(12) 0.88489(9) 0.0155(6) Uani 1 1 d . . . . .
C01A C 0.6236(2) 0.30142(12) 0.70449(9) 0.0157(6) Uani 1 1 d . . . . .
H01F H 0.656657 0.335488 0.698498 0.019 Uiso 1 1 calc R U . . .
H01G H 0.557266 0.306861 0.694817 0.019 Uiso 1 1 calc R U . . .
C01B C 0.6454(2) 0.25750(12) 0.95456(9) 0.0173(7) Uani 1 1 d . . . . .
C01C C 0.5636(2) 0.28732(12) 0.95462(9) 0.0162(6) Uani 1 1 d . . . . .
H01H H 0.554429 0.306570 0.979743 0.019 Uiso 1 1 calc R U . . .
C01D C 0.0979(2) 0.08557(12) 0.72089(9) 0.0185(7) Uani 1 1 d . . . . .
H01I H 0.032849 0.090267 0.717657 0.022 Uiso 1 1 calc R U . . .
C01E C 0.2538(2) 0.11674(12) 0.57786(9) 0.0150(6) Uani 1 1 d . . . . .
C01F C 0.1306(2) 0.10691(12) 0.79935(9) 0.0165(6) Uani 1 1 d . . . . .
H01J H 0.064733 0.098541 0.800944 0.020 Uiso 1 1 calc R U . . .
H01K H 0.138727 0.147164 0.801879 0.020 Uiso 1 1 calc R U . . .
C01G C 0.3294(2) 0.34700(12) 0.58470(9) 0.0172(6) Uani 1 1 d . . . . .
C01H C 0.4947(2) 0.29099(12) 0.92073(9) 0.0151(6) Uani 1 1 d . . . . .
C01I C 0.5439(2) 0.08666(13) 0.66313(10) 0.0231(7) Uani 1 1 d . . . . .
H01L H 0.508604 0.112221 0.678757 0.035 Uiso 1 1 calc R U . . .
H01M H 0.594895 0.071294 0.682268 0.035 Uiso 1 1 calc R U . . .
H01N H 0.503548 0.056908 0.651478 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1980(2) 0.34435(12) 0.72876(9) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.202521 0.308278 0.740138 0.019 Uiso 1 1 calc R U . . .
C01K C 0.6396(2) 0.16658(12) 0.64458(9) 0.0161(6) Uani 1 1 d . . . . .
C01L C 0.1397(2) 0.19237(14) 0.58133(10) 0.0235(7) Uani 1 1 d . . . . .
H01O H 0.088319 0.166284 0.580014 0.035 Uiso 1 1 calc R U . . .
H01P H 0.117503 0.227492 0.569069 0.035 Uiso 1 1 calc R U . . .
H01Q H 0.165054 0.197906 0.610887 0.035 Uiso 1 1 calc R U . . .
C01M C 0.1460(2) 0.41911(12) 0.84266(9) 0.0178(7) Uani 1 1 d . . . . .
H01R H 0.163303 0.455894 0.837534 0.021 Uiso 1 1 calc R U . . .
C01N C 0.1373(2) 0.35134(12) 0.58101(9) 0.0163(6) Uani 1 1 d . . . . .
H01S H 0.072411 0.354906 0.580831 0.020 Uiso 1 1 calc R U . . .
C01O C 0.2091(2) -0.00035(12) 0.88088(9) 0.0164(6) Uani 1 1 d . . . . .
C01P C 0.4121(2) 0.32935(12) 0.92287(9) 0.0175(7) Uani 1 1 d . . . . .
C01Q C 0.4061(2) 0.15132(12) 0.92607(10) 0.0208(7) Uani 1 1 d . . . . .
H01T H 0.380863 0.177117 0.904110 0.031 Uiso 1 1 calc R U . . .
H01U H 0.465661 0.164932 0.939374 0.031 Uiso 1 1 calc R U . . .
H01V H 0.363279 0.147902 0.947492 0.031 Uiso 1 1 calc R U . . .
C01R C 0.2886(2) 0.11543(12) 0.62141(9) 0.0147(6) Uani 1 1 d . . . . .
C01S C 0.0771(2) 0.40939(12) 0.86808(9) 0.0166(6) Uani 1 1 d . . . . .
C01T C 0.3248(2) 0.05923(13) 0.68718(9) 0.0171(7) Uani 1 1 d . . . . .
H01W H 0.346601 0.021657 0.694780 0.020 Uiso 1 1 calc R U . . .
H01X H 0.374513 0.085256 0.697413 0.020 Uiso 1 1 calc R U . . .
C01U C 0.3050(2) 0.06374(12) 0.64012(9) 0.0176(7) Uani 1 1 d . . . . .
C01V C 0.1783(2) 0.36719(12) 0.54517(9) 0.0151(6) Uani 1 1 d . . . . .
C01W C 0.1516(2) 0.07446(12) 0.68986(10) 0.0187(7) Uani 1 1 d . . . . .
H01Y H 0.130849 0.069646 0.660697 0.022 Uiso 1 1 calc R U . . .
C01X C 0.8955(2) 0.21205(12) 0.64970(10) 0.0177(7) Uani 1 1 d . . . . .
C01Y C 0.4348(2) 0.35304(13) 0.58810(9) 0.0181(7) Uani 1 1 d . . . . .
C01Z C 0.0519(2) 0.35456(12) 0.87268(10) 0.0185(7) Uani 1 1 d . . . . .
H01Z H 0.003117 0.347024 0.889200 0.022 Uiso 1 1 calc R U . . .
C020 C 0.3223(2) 0.29645(14) 0.92201(10) 0.0236(7) Uani 1 1 d . . . . .
H02A H 0.314372 0.273441 0.896604 0.035 Uiso 1 1 calc R U . . .
H02B H 0.270064 0.321782 0.921675 0.035 Uiso 1 1 calc R U . . .
H02C H 0.325091 0.273125 0.947205 0.035 Uiso 1 1 calc R U . . .
C021 C 0.1695(2) 0.15936(13) 0.51120(10) 0.0239(7) Uani 1 1 d . . . . .
H02D H 0.216150 0.146379 0.493707 0.036 Uiso 1 1 calc R U . . .
H02E H 0.142364 0.193600 0.499379 0.036 Uiso 1 1 calc R U . . .
H02F H 0.121140 0.131556 0.511629 0.036 Uiso 1 1 calc R U . . .
C022 C 0.2929(2) 0.02301(12) 0.89697(9) 0.0167(7) Uani 1 1 d . . . . .
H022 H 0.330143 0.002891 0.918068 0.020 Uiso 1 1 calc R U . . .
C023 C 0.2847(2) 0.01741(12) 0.57257(10) 0.0186(7) Uani 1 1 d . . . . .
C024 C 0.0529(2) 0.25248(13) 0.85772(10) 0.0194(7) Uani 1 1 d . . . . .
C025 C 0.5827(2) 0.11724(12) 0.62698(10) 0.0182(7) Uani 1 1 d . . . . .
C026 C 0.4214(2) 0.36485(13) 0.96293(10) 0.0240(7) Uani 1 1 d . . . . .
H02G H 0.424119 0.341127 0.987907 0.036 Uiso 1 1 calc R U . . .
H02H H 0.367964 0.389339 0.962335 0.036 Uiso 1 1 calc R U . . .
H02I H 0.477898 0.386760 0.964145 0.036 Uiso 1 1 calc R U . . .
C027 C 0.4195(2) 0.09465(12) 0.90599(9) 0.0171(7) Uani 1 1 d . . . . .
C028 C 0.6576(2) 0.30251(13) 0.81924(10) 0.0248(8) Uani 1 1 d . . . . .
H028 H 0.673167 0.317850 0.846568 0.030 Uiso 1 1 calc R U . . .
C02A C 0.4671(2) 0.38295(14) 0.62960(10) 0.0239(7) Uani 1 1 d . . . . .
H02J H 0.438701 0.419425 0.629251 0.036 Uiso 1 1 calc R U . . .
H02K H 0.534360 0.386741 0.632583 0.036 Uiso 1 1 calc R U . . .
H02L H 0.448812 0.361797 0.653461 0.036 Uiso 1 1 calc R U . . .
C02B C 0.1173(2) 0.38429(13) 0.50482(9) 0.0201(7) Uani 1 1 d . . . . .
C02C C 0.2910(2) 0.21238(13) 0.55395(10) 0.0227(7) Uani 1 1 d . . . . .
H02M H 0.318062 0.222078 0.582596 0.034 Uiso 1 1 calc R U . . .
H02N H 0.264827 0.245280 0.539492 0.034 Uiso 1 1 calc R U . . .
H02O H 0.338971 0.197108 0.538185 0.034 Uiso 1 1 calc R U . . .
C02D C 0.1707(2) 0.41327(13) 0.68510(10) 0.0258(8) Uani 1 1 d . . . . .
H02P H 0.152625 0.433754 0.660128 0.031 Uiso 1 1 calc R U . . .
C02E C 0.0210(2) 0.23279(13) 0.81275(11) 0.0250(8) Uani 1 1 d . . . . .
H02Q H 0.073316 0.233215 0.796005 0.037 Uiso 1 1 calc R U . . .
H02R H -0.027500 0.257204 0.799712 0.037 Uiso 1 1 calc R U . . .
H02S H -0.003147 0.195348 0.813754 0.037 Uiso 1 1 calc R U . . .
C02F C 0.6617(2) 0.32806(13) 0.78198(10) 0.0239(7) Uani 1 1 d . . . . .
H02T H 0.679355 0.365072 0.778081 0.029 Uiso 1 1 calc R U . . .
C02G C 0.2035(3) 0.43375(13) 0.72309(10) 0.0264(8) Uani 1 1 d . . . . .
H02U H 0.213247 0.471391 0.730016 0.032 Uiso 1 1 calc R U . . .
C02H C 0.1805(2) -0.05675(12) 0.89632(10) 0.0192(7) Uani 1 1 d . . . . .
C02I C 0.1736(2) 0.39671(15) 0.46845(10) 0.0261(8) Uani 1 1 d . . . . .
H02V H 0.208275 0.363900 0.462009 0.039 Uiso 1 1 calc R U . . .
H02W H 0.216722 0.426734 0.476582 0.039 Uiso 1 1 calc R U . . .
H02X H 0.132132 0.407456 0.443403 0.039 Uiso 1 1 calc R U . . .
C02J C 0.4631(2) 0.05704(13) 0.94156(10) 0.0250(8) Uani 1 1 d . . . . .
H02Y H 0.419310 0.051432 0.962317 0.038 Uiso 1 1 calc R U . . .
H H 0.519379 0.074122 0.955424 0.038 Uiso 1 1 calc R U . . .
HA H 0.478310 0.021565 0.929613 0.038 Uiso 1 1 calc R U . . .
C02K C 0.4063(2) 0.36889(13) 0.88495(10) 0.0231(7) Uani 1 1 d . . . . .
H02Z H 0.461315 0.392251 0.887290 0.035 Uiso 1 1 calc R U . . .
HB H 0.351187 0.391885 0.884774 0.035 Uiso 1 1 calc R U . . .
HC H 0.402755 0.347708 0.858642 0.035 Uiso 1 1 calc R U . . .
C02L C 0.3052(2) 0.01611(12) 0.61604(10) 0.0177(7) Uani 1 1 d . . . . .
H02 H 0.319563 -0.017964 0.629733 0.021 Uiso 1 1 calc R U . . .
C02M C 0.4876(2) 0.09856(14) 0.87274(10) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.499831 0.061721 0.862349 0.033 Uiso 1 1 calc R U . . .
HD H 0.545420 0.115008 0.885551 0.033 Uiso 1 1 calc R U . . .
HE H 0.460973 0.121432 0.849109 0.033 Uiso 1 1 calc R U . . .
C02N C 0.0279(2) 0.45442(13) 0.89075(10) 0.0208(7) Uani 1 1 d . . . . .
C02O C 0.4836(2) 0.29757(13) 0.58679(10) 0.0226(7) Uani 1 1 d . . . . .
H5 H 0.467497 0.274477 0.610054 0.034 Uiso 1 1 calc R U . . .
HF H 0.550492 0.303297 0.589698 0.034 Uiso 1 1 calc R U . . .
HG H 0.464092 0.279406 0.559766 0.034 Uiso 1 1 calc R U . . .
C02P C 0.2563(2) 0.06812(12) 0.55489(10) 0.0189(7) Uani 1 1 d . . . . .
H6 H 0.237376 0.069482 0.525337 0.023 Uiso 1 1 calc R U . . .
C02Q C 0.5045(2) 0.13640(14) 0.59400(10) 0.0247(7) Uani 1 1 d . . . . .
H7 H 0.530697 0.153589 0.570230 0.037 Uiso 1 1 calc R U . . .
HH H 0.465971 0.163088 0.606886 0.037 Uiso 1 1 calc R U . . .
HI H 0.466825 0.104792 0.583774 0.037 Uiso 1 1 calc R U . . .
C02R C 0.1226(2) 0.21257(12) 0.88103(10) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.094313 0.176223 0.882297 0.032 Uiso 1 1 calc R U . . .
HJ H 0.140754 0.226006 0.909803 0.032 Uiso 1 1 calc R U . . .
HK H 0.177205 0.210026 0.865874 0.032 Uiso 1 1 calc R U . . .
C02S C 0.2956(2) -0.03253(13) 0.54425(10) 0.0228(7) Uani 1 1 d . . . . .
C02T C 0.7182(2) 0.25317(13) 0.99287(10) 0.0222(7) Uani 1 1 d . . . . .
C02V C -0.0758(2) 0.45227(14) 0.87723(11) 0.0286(8) Uani 1 1 d . . . . .
H9 H -0.106701 0.480210 0.892708 0.043 Uiso 1 1 calc R U . . .
HL H -0.099365 0.415880 0.883514 0.043 Uiso 1 1 calc R U . . .
HM H -0.087938 0.459359 0.846795 0.043 Uiso 1 1 calc R U . . .
C02W C 0.9288(2) 0.15585(13) 0.63663(12) 0.0289(8) Uani 1 1 d . . . . .
H10 H 0.899152 0.146748 0.608292 0.043 Uiso 1 1 calc R U . . .
HN H 0.912701 0.128072 0.656808 0.043 Uiso 1 1 calc R U . . .
HO H 0.995854 0.156646 0.636402 0.043 Uiso 1 1 calc R U . . .
C02X C 0.2487(2) -0.10016(13) 0.88334(11) 0.0261(8) Uani 1 1 d . . . . .
H11 H 0.311329 -0.090777 0.895728 0.039 Uiso 1 1 calc R U . . .
HP H 0.246274 -0.100996 0.852449 0.039 Uiso 1 1 calc R U . . .
HQ H 0.231898 -0.136302 0.893576 0.039 Uiso 1 1 calc R U . . .
C02Y C 0.1831(3) -0.05648(14) 0.94455(10) 0.0289(8) Uani 1 1 d . . . . .
H12 H 0.164098 -0.092506 0.954149 0.043 Uiso 1 1 calc R U . . .
HR H 0.140956 -0.028285 0.952977 0.043 Uiso 1 1 calc R U . . .
HS H 0.245952 -0.048470 0.957397 0.043 Uiso 1 1 calc R U . . .
C02Z C 0.3183(3) -0.08454(13) 0.57009(11) 0.0295(8) Uani 1 1 d . . . . .
H13 H 0.268536 -0.092207 0.587472 0.044 Uiso 1 1 calc R U . . .
HT H 0.376273 -0.079354 0.588439 0.044 Uiso 1 1 calc R U . . .
HU H 0.324581 -0.115463 0.550943 0.044 Uiso 1 1 calc R U . . .
C030 C 0.9136(2) 0.25394(14) 0.61577(11) 0.0242(7) Uani 1 1 d . . . . .
H03A H 0.979036 0.253031 0.611463 0.036 Uiso 1 1 calc R U . . .
H03B H 0.897535 0.290751 0.624934 0.036 Uiso 1 1 calc R U . . .
H03C H 0.875954 0.244870 0.589192 0.036 Uiso 1 1 calc R U . . .
C031 C 0.0494(2) 0.33746(15) 0.49108(11) 0.0322(9) Uani 1 1 d . . . . .
H03D H 0.012242 0.347518 0.464597 0.048 Uiso 1 1 calc R U . . .
H03E H 0.008883 0.331201 0.513094 0.048 Uiso 1 1 calc R U . . .
H03F H 0.084096 0.303854 0.486799 0.048 Uiso 1 1 calc R U . . .
C032 C 0.6398(2) 0.07497(14) 0.60530(12) 0.0292(8) Uani 1 1 d . . . . .
H03G H 0.600259 0.044120 0.595100 0.044 Uiso 1 1 calc R U . . .
H03H H 0.690383 0.061562 0.625615 0.044 Uiso 1 1 calc R U . . .
H03I H 0.665153 0.092289 0.581364 0.044 Uiso 1 1 calc R U . . .
C035 C -0.0325(2) 0.25157(14) 0.88190(13) 0.0330(9) Uani 1 1 d . . . . .
H03J H -0.079190 0.276751 0.868333 0.049 Uiso 1 1 calc R U . . .
H03K H -0.014845 0.263104 0.911211 0.049 Uiso 1 1 calc R U . . .
H03L H -0.057733 0.214293 0.881566 0.049 Uiso 1 1 calc R U . . .
C036 C 0.0620(3) 0.51150(13) 0.88065(12) 0.0320(9) Uani 1 1 d . . . . .
H03M H 0.052273 0.517537 0.850021 0.048 Uiso 1 1 calc R U . . .
H03N H 0.127914 0.514527 0.890543 0.048 Uiso 1 1 calc R U . . .
H03O H 0.027787 0.539137 0.894880 0.048 Uiso 1 1 calc R U . . .
C038 C 0.0626(3) 0.43581(15) 0.51350(11) 0.0319(9) Uani 1 1 d . . . . .
H03P H 0.105380 0.465643 0.522534 0.048 Uiso 1 1 calc R U . . .
H03Q H 0.023516 0.428108 0.535867 0.048 Uiso 1 1 calc R U . . .
H03R H 0.023775 0.446677 0.487658 0.048 Uiso 1 1 calc R U . . .
C039 C 0.9527(2) 0.22746(17) 0.69168(11) 0.0335(9) Uani 1 1 d . . . . .
H03S H 0.936698 0.202942 0.714127 0.050 Uiso 1 1 calc R U . . .
H03T H 0.939385 0.265486 0.698963 0.050 Uiso 1 1 calc R U . . .
H03U H 1.018524 0.223766 0.688704 0.050 Uiso 1 1 calc R U . . .
C03B C 0.0835(2) -0.07291(13) 0.87740(11) 0.0255(8) Uani 1 1 d . . . . .
H03V H 0.081611 -0.075995 0.846612 0.038 Uiso 1 1 calc R U . . .
H03W H 0.039556 -0.044842 0.884295 0.038 Uiso 1 1 calc R U . . .
H03X H 0.067098 -0.108292 0.889121 0.038 Uiso 1 1 calc R U . . .
C03C C 0.8120(2) 0.27131(18) 0.98093(12) 0.0426(10) Uani 1 1 d . . . . .
H03Y H 0.830355 0.247186 0.958736 0.064 Uiso 1 1 calc R U . . .
HV H 0.857948 0.269212 1.005854 0.064 Uiso 1 1 calc R U . . .
HW H 0.807733 0.309193 0.970532 0.064 Uiso 1 1 calc R U . . .
C03D C 0.2066(3) -0.04331(15) 0.51463(12) 0.0391(10) Uani 1 1 d . . . . .
H03Z H 0.215108 -0.075542 0.497078 0.059 Uiso 1 1 calc R U . . .
HX H 0.192385 -0.011272 0.496428 0.059 Uiso 1 1 calc R U . . .
HY H 0.155624 -0.049974 0.531498 0.059 Uiso 1 1 calc R U . . .
C03F C 0.0462(3) 0.44548(15) 0.93856(10) 0.0323(9) Uani 1 1 d . . . . .
H03 H 0.016507 0.474764 0.953202 0.049 Uiso 1 1 calc R U . . .
HZ H 0.112788 0.446055 0.947273 0.049 Uiso 1 1 calc R U . . .
H17 H 0.020956 0.409894 0.945826 0.049 Uiso 1 1 calc R U . . .
C03G C 0.3751(3) -0.02116(15) 0.51798(12) 0.0381(10) Uani 1 1 d . . . . .
H14 H 0.431498 -0.013633 0.536931 0.057 Uiso 1 1 calc R U . . .
H18 H 0.359967 0.010704 0.499714 0.057 Uiso 1 1 calc R U . . .
H19 H 0.384815 -0.053287 0.500501 0.057 Uiso 1 1 calc R U . . .
C03H C 0.6947(3) 0.28884(16) 1.02942(11) 0.0359(9) Uani 1 1 d . . . . .
H15 H 0.689002 0.327176 1.020185 0.054 Uiso 1 1 calc R U . . .
H20 H 0.743710 0.285721 1.053061 0.054 Uiso 1 1 calc R U . . .
H21 H 0.636164 0.276558 1.038546 0.054 Uiso 1 1 calc R U . . .
C03L C 0.7240(3) 0.19347(16) 1.00797(12) 0.0462(11) Uani 1 1 d . . . . .
H16 H 0.664557 0.182379 1.016773 0.069 Uiso 1 1 calc R U . . .
H22 H 0.772160 0.190072 1.031947 0.069 Uiso 1 1 calc R U . . .
H23 H 0.738967 0.169754 0.984844 0.069 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 '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
Cl2 Y1 Cl1 73.15(2) . . ?
Cl3 Y1 Cl2 76.98(2) . . ?
Cl3 Y1 Cl1 73.87(2) . . ?
O1 Y1 Cl2 155.17(6) . . ?
O1 Y1 Cl3 96.28(6) . . ?
O1 Y1 Cl1 82.02(6) . . ?
O1 Y1 O3 103.11(8) . . ?
O3 Y1 Cl2 99.78(6) . . ?
O3 Y1 Cl3 83.08(6) . . ?
O3 Y1 Cl1 156.85(6) . . ?
O2 Y1 Cl2 82.90(6) . . ?
O2 Y1 Cl3 159.88(6) . . ?
O2 Y1 Cl1 100.44(6) . . ?
O2 Y1 O1 102.08(8) . . ?
O2 Y1 O3 100.49(8) . . ?
Cl2 Y2 Cl1 73.97(2) . . ?
Cl3 Y2 Cl2 76.85(2) . . ?
Cl3 Y2 Cl1 74.94(2) . . ?
O6 Y2 Cl2 81.70(6) . . ?
O6 Y2 Cl3 93.91(5) . . ?
O6 Y2 Cl1 154.92(6) . . ?
O5 Y2 Cl2 96.45(6) . . ?
O5 Y2 Cl3 158.53(6) . . ?
O5 Y2 Cl1 83.61(5) . . ?
O5 Y2 O6 105.41(7) . . ?
O4 Y2 Cl2 161.78(6) . . ?
O4 Y2 Cl3 85.09(6) . . ?
O4 Y2 Cl1 99.18(6) . . ?
O4 Y2 O6 102.19(8) . . ?
O4 Y2 O5 99.57(8) . . ?
Y1 Cl2 Y2 90.98(2) . . ?
Y2 Cl3 Y1 91.72(2) . . ?
Y2 Cl1 Y1 89.23(2) . . ?
C00K O6 Y2 163.53(19) . . ?
C00N O5 Y2 175.00(19) . . ?
C00U O1 Y1 175.08(19) . . ?
C00W O3 Y1 155.95(18) . . ?
C018 O4 Y2 165.52(19) . . ?
C01R O2 Y1 161.81(19) . . ?
C2 N00C C00V 126.0(2) . . ?
C2 N00C C02D 108.1(3) . . ?
C02D N00C C00V 125.9(2) . . ?
C2 N00E C00Q 124.2(2) . . ?
C2 N00E C02G 108.5(3) . . ?
C02G N00E C00Q 127.3(2) . . ?
C3 N00F C01A 124.5(3) . . ?
C3 N00F C02F 108.7(3) . . ?
C02F N00F C01A 126.5(3) . . ?
C3 N00G C012 125.3(2) . . ?
C3 N00G C028 108.2(3) . . ?
C028 N00G C012 126.5(3) . . ?
C1 N00H C01T 124.0(3) . . ?
C1 N00H C01W 108.4(3) . . ?
C01W N00H C01T 127.6(2) . . ?
C1 N00I C01D 109.0(2) . . ?
C1 N00I C01F 124.4(2) . . ?
C01D N00I C01F 125.9(3) . . ?
O6 C00K C00L 119.5(3) . . ?
O6 C00K C010 122.8(3) . . ?
C00L C00K C010 117.7(3) . . ?
C00K C00L C00Q 120.7(3) . . ?
C01M C00L C00K 121.6(3) . . ?
C01M C00L C00Q 117.6(3) . . ?
C00P C00M H00M 118.7 . . ?
C013 C00M H00M 118.7 . . ?
C013 C00M C00P 122.5(3) . . ?
O5 C00N C00R 118.9(3) . . ?
O5 C00N C019 123.1(3) . . ?
C00R C00N C019 118.0(3) . . ?
C00M C00P C00U 121.1(3) . . ?
C00M C00P C01A 118.5(3) . . ?
C00U C00P C01A 120.4(3) . . ?
N00E C00Q C00L 112.1(2) . . ?
N00E C00Q H00A 109.2 . . ?
N00E C00Q H00B 109.2 . . ?
C00L C00Q H00A 109.2 . . ?
C00L C00Q H00B 109.2 . . ?
H00A C00Q H00B 107.9 . . ?
C00N C00R C01F 120.2(3) . . ?
C016 C00R C00N 121.8(3) . . ?
C016 C00R C01F 118.0(3) . . ?
C00W C00S C00V 120.1(3) . . ?
C01N C00S C00V 118.8(3) . . ?
C01N C00S C00W 121.1(3) . . ?
C013 C00T H00T 117.4 . . ?
C01K C00T H00T 117.4 . . ?
C01K C00T C013 125.3(3) . . ?
O1 C00U C00P 119.1(3) . . ?
O1 C00U C01K 123.0(3) . . ?
C00P C00U C01K 118.0(3) . . ?
N00C C00V C00S 110.5(2) . . ?
N00C C00V H00C 109.5 . . ?
N00C C00V H00D 109.5 . . ?
C00S C00V H00C 109.5 . . ?
C00S C00V H00D 109.5 . . ?
H00C C00V H00D 108.1 . . ?
O3 C00W C00S 119.2(3) . . ?
O3 C00W C01G 122.9(3) . . ?
C00S C00W C01G 117.9(3) . . ?
N00F C3 N00G 108.9(3) . . ?
N00F C3 H3 125.6 . . ?
N00G C3 H3 125.6 . . ?
C01G C00Y H00Y 117.8 . . ?
C01V C00Y H00Y 117.8 . . ?
C01V C00Y C01G 124.5(3) . . ?
N00H C1 H1 125.7 . . ?
N00I C1 N00H 108.6(3) . . ?
N00I C1 H1 125.7 . . ?
C00K C010 C024 122.4(3) . . ?
C01Z C010 C00K 117.8(3) . . ?
C01Z C010 C024 119.7(3) . . ?
C015 C011 C012 119.4(3) . . ?
C015 C011 C018 121.1(3) . . ?
C018 C011 C012 119.4(3) . . ?
N00G C012 C011 110.7(2) . . ?
N00G C012 H01A 109.5 . . ?
N00G C012 H01B 109.5 . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
H01A C012 H01B 108.1 . . ?
C00M C013 C00T 115.7(3) . . ?
C00M C013 C01X 121.5(3) . . ?
C00T C013 C01X 122.7(3) . . ?
C01L C014 C01E 108.9(2) . . ?
C01L C014 C021 106.8(3) . . ?
C01L C014 C02C 110.4(3) . . ?
C021 C014 C01E 112.2(2) . . ?
C02C C014 C01E 111.0(3) . . ?
C02C C014 C021 107.5(3) . . ?
C011 C015 H015 119.0 . . ?
C011 C015 C01B 122.0(3) . . ?
C01B C015 H015 119.0 . . ?
C00R C016 H016 119.2 . . ?
C01O C016 C00R 121.5(3) . . ?
C01O C016 H016 119.2 . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C01Y C017 H01C 109.5 . . ?
C01Y C017 H01D 109.5 . . ?
C01Y C017 H01E 109.5 . . ?
O4 C018 C011 118.8(3) . . ?
O4 C018 C01H 123.0(3) . . ?
C011 C018 C01H 118.2(3) . . ?
C00N C019 C027 122.6(3) . . ?
C022 C019 C00N 117.1(3) . . ?
C022 C019 C027 120.3(3) . . ?
N00F C01A C00P 111.2(2) . . ?
N00F C01A H01F 109.4 . . ?
N00F C01A H01G 109.4 . . ?
C00P C01A H01F 109.4 . . ?
C00P C01A H01G 109.4 . . ?
H01F C01A H01G 108.0 . . ?
C015 C01B C01C 115.6(3) . . ?
C015 C01B C02T 120.9(3) . . ?
C01C C01B C02T 123.5(3) . . ?
C01B C01C H01H 117.5 . . ?
C01H C01C C01B 125.0(3) . . ?
C01H C01C H01H 117.5 . . ?
N00I C01D H01I 126.8 . . ?
C01W C01D N00I 106.4(3) . . ?
C01W C01D H01I 126.8 . . ?
C01R C01E C014 121.7(3) . . ?
C02P C01E C014 120.6(3) . . ?
C02P C01E C01R 117.7(3) . . ?
N00I C01F C00R 111.8(2) . . ?
N00I C01F H01J 109.3 . . ?
N00I C01F H01K 109.3 . . ?
C00R C01F H01J 109.3 . . ?
C00R C01F H01K 109.3 . . ?
H01J C01F H01K 107.9 . . ?
C00W C01G C01Y 122.0(3) . . ?
C00Y C01G C00W 117.4(3) . . ?
C00Y C01G C01Y 120.6(3) . . ?
C018 C01H C01P 122.1(3) . . ?
C01C C01H C018 117.4(3) . . ?
C01C C01H C01P 120.5(3) . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 109.5 . . ?
C025 C01I H01L 109.5 . . ?
C025 C01I H01M 109.5 . . ?
C025 C01I H01N 109.5 . . ?
N00C C2 H2 125.4 . . ?
N00E C2 N00C 109.3(3) . . ?
N00E C2 H2 125.4 . . ?
C00T C01K C00U 117.4(3) . . ?
C00T C01K C025 119.9(3) . . ?
C00U C01K C025 122.7(3) . . ?
C014 C01L H01O 109.5 . . ?
C014 C01L H01P 109.5 . . ?
C014 C01L H01Q 109.5 . . ?
H01O C01L H01P 109.5 . . ?
H01O C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C00L C01M H01R 119.2 . . ?
C01S C01M C00L 121.7(3) . . ?
C01S C01M H01R 119.2 . . ?
C00S C01N H01S 119.2 . . ?
C00S C01N C01V 121.5(3) . . ?
C01V C01N H01S 119.2 . . ?
C016 C01O C022 115.8(3) . . ?
C016 C01O C02H 123.6(3) . . ?
C022 C01O C02H 120.6(3) . . ?
C01H C01P C02K 108.6(2) . . ?
C020 C01P C01H 110.8(3) . . ?
C020 C01P C026 107.6(3) . . ?
C020 C01P C02K 110.1(3) . . ?
C026 C01P C01H 112.7(3) . . ?
C026 C01P C02K 106.9(3) . . ?
H01T C01Q H01U 109.5 . . ?
H01T C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C027 C01Q H01T 109.5 . . ?
C027 C01Q H01U 109.5 . . ?
C027 C01Q H01V 109.5 . . ?
O2 C01R C01E 123.7(3) . . ?
O2 C01R C01U 119.0(3) . . ?
C01U C01R C01E 117.3(3) . . ?
C01M C01S C01Z 116.3(3) . . ?
C01M C01S C02N 124.3(3) . . ?
C01Z C01S C02N 119.4(3) . . ?
N00H C01T H01W 109.4 . . ?
N00H C01T H01X 109.4 . . ?
N00H C01T C01U 111.2(2) . . ?
H01W C01T H01X 108.0 . . ?
C01U C01T H01W 109.4 . . ?
C01U C01T H01X 109.4 . . ?
C01R C01U C01T 119.7(3) . . ?
C02L C01U C01R 121.8(3) . . ?
C02L C01U C01T 118.6(3) . . ?
C00Y C01V C01N 116.0(3) . . ?
C00Y C01V C02B 124.3(3) . . ?
C01N C01V C02B 119.7(3) . . ?
N00H C01W H01Y 126.2 . . ?
C01D C01W N00H 107.6(3) . . ?
C01D C01W H01Y 126.2 . . ?
C013 C01X C030 109.6(2) . . ?
C013 C01X C039 110.0(3) . . ?
C02W C01X C013 111.9(3) . . ?
C02W C01X C030 108.7(3) . . ?
C02W C01X C039 107.3(3) . . ?
C030 C01X C039 109.3(3) . . ?
C01G C01Y C017 112.0(3) . . ?
C02A C01Y C017 107.1(3) . . ?
C02A C01Y C01G 108.2(3) . . ?
C02O C01Y C017 107.0(3) . . ?
C02O C01Y C01G 112.3(2) . . ?
C02O C01Y C02A 110.2(3) . . ?
C010 C01Z C01S 124.5(3) . . ?
C010 C01Z H01Z 117.7 . . ?
C01S C01Z H01Z 117.7 . . ?
C01P C020 H02A 109.5 . . ?
C01P C020 H02B 109.5 . . ?
C01P C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C014 C021 H02D 109.5 . . ?
C014 C021 H02E 109.5 . . ?
C014 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C019 C022 C01O 125.7(3) . . ?
C019 C022 H022 117.1 . . ?
C01O C022 H022 117.1 . . ?
C02L C023 C02P 116.3(3) . . ?
C02L C023 C02S 123.1(3) . . ?
C02P C023 C02S 120.7(3) . . ?
C010 C024 C02E 107.8(2) . . ?
C010 C024 C02R 111.8(3) . . ?
C010 C024 C035 112.7(3) . . ?
C02E C024 C02R 111.5(3) . . ?
C02E C024 C035 106.7(3) . . ?
C02R C024 C035 106.2(3) . . ?
C01I C025 C032 106.1(3) . . ?
C01K C025 C01I 109.8(2) . . ?
C01K C025 C02Q 110.0(3) . . ?
C01K C025 C032 113.0(3) . . ?
C02Q C025 C01I 110.7(3) . . ?
C02Q C025 C032 107.2(3) . . ?
C01P C026 H02G 109.5 . . ?
C01P C026 H02H 109.5 . . ?
C01P C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C019 C027 C01Q 109.9(3) . . ?
C019 C027 C02J 112.9(3) . . ?
C019 C027 C02M 109.1(2) . . ?
C02J C027 C01Q 106.8(3) . . ?
C02M C027 C01Q 110.7(3) . . ?
C02M C027 C02J 107.4(3) . . ?
N00G C028 H028 126.5 . . ?
C02F C028 N00G 107.1(3) . . ?
C02F C028 H028 126.5 . . ?
C01Y C02A H02J 109.5 . . ?
C01Y C02A H02K 109.5 . . ?
C01Y C02A H02L 109.5 . . ?
H02J C02A H02K 109.5 . . ?
H02J C02A H02L 109.5 . . ?
H02K C02A H02L 109.5 . . ?
C01V C02B C031 109.2(3) . . ?
C02I C02B C01V 112.2(3) . . ?
C02I C02B C031 108.4(3) . . ?
C02I C02B C038 108.2(3) . . ?
C038 C02B C01V 109.7(3) . . ?
C038 C02B C031 109.1(3) . . ?
C014 C02C H02M 109.5 . . ?
C014 C02C H02N 109.5 . . ?
C014 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
N00C C02D H02P 126.4 . . ?
C02G C02D N00C 107.2(3) . . ?
C02G C02D H02P 126.4 . . ?
C024 C02E H02Q 109.5 . . ?
C024 C02E H02R 109.5 . . ?
C024 C02E H02S 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
H02Q C02E H02S 109.5 . . ?
H02R C02E H02S 109.5 . . ?
N00F C02F H02T 126.4 . . ?
C028 C02F N00F 107.1(3) . . ?
C028 C02F H02T 126.4 . . ?
N00E C02G H02U 126.5 . . ?
C02D C02G N00E 106.9(3) . . ?
C02D C02G H02U 126.5 . . ?
C01O C02H C02X 108.7(3) . . ?
C02Y C02H C01O 110.0(2) . . ?
C02Y C02H C02X 109.2(3) . . ?
C03B C02H C01O 112.3(3) . . ?
C03B C02H C02X 108.4(3) . . ?
C03B C02H C02Y 108.2(3) . . ?
C02B C02I H02V 109.5 . . ?
C02B C02I H02W 109.5 . . ?
C02B C02I H02X 109.5 . . ?
H02V C02I H02W 109.5 . . ?
H02V C02I H02X 109.5 . . ?
H02W C02I H02X 109.5 . . ?
C027 C02J H02Y 109.5 . . ?
C027 C02J H 109.5 . . ?
C027 C02J HA 109.5 . . ?
H02Y C02J H 109.5 . . ?
H02Y C02J HA 109.5 . . ?
H C02J HA 109.5 . . ?
C01P C02K H02Z 109.5 . . ?
C01P C02K HB 109.5 . . ?
C01P C02K HC 109.5 . . ?
H02Z C02K HB 109.5 . . ?
H02Z C02K HC 109.5 . . ?
HB C02K HC 109.5 . . ?
C01U C02L H02 119.4 . . ?
C023 C02L C01U 121.3(3) . . ?
C023 C02L H02 119.4 . . ?
C027 C02M H4 109.5 . . ?
C027 C02M HD 109.5 . . ?
C027 C02M HE 109.5 . . ?
H4 C02M HD 109.5 . . ?
H4 C02M HE 109.5 . . ?
HD C02M HE 109.5 . . ?
C02V C02N C01S 110.2(3) . . ?
C02V C02N C03F 109.2(3) . . ?
C036 C02N C01S 111.8(3) . . ?
C036 C02N C02V 108.0(3) . . ?
C036 C02N C03F 108.4(3) . . ?
C03F C02N C01S 109.2(3) . . ?
C01Y C02O H5 109.5 . . ?
C01Y C02O HF 109.5 . . ?
C01Y C02O HG 109.5 . . ?
H5 C02O HF 109.5 . . ?
H5 C02O HG 109.5 . . ?
HF C02O HG 109.5 . . ?
C01E C02P C023 124.3(3) . . ?
C01E C02P H6 117.9 . . ?
C023 C02P H6 117.9 . . ?
C025 C02Q H7 109.5 . . ?
C025 C02Q HH 109.5 . . ?
C025 C02Q HI 109.5 . . ?
H7 C02Q HH 109.5 . . ?
H7 C02Q HI 109.5 . . ?
HH C02Q HI 109.5 . . ?
C024 C02R H8 109.5 . . ?
C024 C02R HJ 109.5 . . ?
C024 C02R HK 109.5 . . ?
H8 C02R HJ 109.5 . . ?
H8 C02R HK 109.5 . . ?
HJ C02R HK 109.5 . . ?
C023 C02S C03D 111.1(3) . . ?
C02Z C02S C023 111.9(3) . . ?
C02Z C02S C03D 107.7(3) . . ?
C02Z C02S C03G 108.2(3) . . ?
C03G C02S C023 108.2(3) . . ?
C03G C02S C03D 109.6(3) . . ?
C01B C02T C03L 108.9(3) . . ?
C03C C02T C01B 110.1(3) . . ?
C03C C02T C03L 109.6(3) . . ?
C03H C02T C01B 111.9(3) . . ?
C03H C02T C03C 108.2(3) . . ?
C03H C02T C03L 108.1(3) . . ?
C02N C02V H9 109.5 . . ?
C02N C02V HL 109.5 . . ?
C02N C02V HM 109.5 . . ?
H9 C02V HL 109.5 . . ?
H9 C02V HM 109.5 . . ?
HL C02V HM 109.5 . . ?
C01X C02W H10 109.5 . . ?
C01X C02W HN 109.5 . . ?
C01X C02W HO 109.5 . . ?
H10 C02W HN 109.5 . . ?
H10 C02W HO 109.5 . . ?
HN C02W HO 109.5 . . ?
C02H C02X H11 109.5 . . ?
C02H C02X HP 109.5 . . ?
C02H C02X HQ 109.5 . . ?
H11 C02X HP 109.5 . . ?
H11 C02X HQ 109.5 . . ?
HP C02X HQ 109.5 . . ?
C02H C02Y H12 109.5 . . ?
C02H C02Y HR 109.5 . . ?
C02H C02Y HS 109.5 . . ?
H12 C02Y HR 109.5 . . ?
H12 C02Y HS 109.5 . . ?
HR C02Y HS 109.5 . . ?
C02S C02Z H13 109.5 . . ?
C02S C02Z HT 109.5 . . ?
C02S C02Z HU 109.5 . . ?
H13 C02Z HT 109.5 . . ?
H13 C02Z HU 109.5 . . ?
HT C02Z HU 109.5 . . ?
C01X C030 H03A 109.5 . . ?
C01X C030 H03B 109.5 . . ?
C01X C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02B C031 H03D 109.5 . . ?
C02B C031 H03E 109.5 . . ?
C02B C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C025 C032 H03G 109.5 . . ?
C025 C032 H03H 109.5 . . ?
C025 C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C024 C035 H03J 109.5 . . ?
C024 C035 H03K 109.5 . . ?
C024 C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C02N C036 H03M 109.5 . . ?
C02N C036 H03N 109.5 . . ?
C02N C036 H03O 109.5 . . ?
H03M C036 H03N 109.5 . . ?
H03M C036 H03O 109.5 . . ?
H03N C036 H03O 109.5 . . ?
C02B C038 H03P 109.5 . . ?
C02B C038 H03Q 109.5 . . ?
C02B C038 H03R 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
H03P C038 H03R 109.5 . . ?
H03Q C038 H03R 109.5 . . ?
C01X C039 H03S 109.5 . . ?
C01X C039 H03T 109.5 . . ?
C01X C039 H03U 109.5 . . ?
H03S C039 H03T 109.5 . . ?
H03S C039 H03U 109.5 . . ?
H03T C039 H03U 109.5 . . ?
C02H C03B H03V 109.5 . . ?
C02H C03B H03W 109.5 . . ?
C02H C03B H03X 109.5 . . ?
H03V C03B H03W 109.5 . . ?
H03V C03B H03X 109.5 . . ?
H03W C03B H03X 109.5 . . ?
C02T C03C H03Y 109.5 . . ?
C02T C03C HV 109.5 . . ?
C02T C03C HW 109.5 . . ?
H03Y C03C HV 109.5 . . ?
H03Y C03C HW 109.5 . . ?
HV C03C HW 109.5 . . ?
C02S C03D H03Z 109.5 . . ?
C02S C03D HX 109.5 . . ?
C02S C03D HY 109.5 . . ?
H03Z C03D HX 109.5 . . ?
H03Z C03D HY 109.5 . . ?
HX C03D HY 109.5 . . ?
C02N C03F H03 109.5 . . ?
C02N C03F HZ 109.5 . . ?
C02N C03F H17 109.5 . . ?
H03 C03F HZ 109.5 . . ?
H03 C03F H17 109.5 . . ?
HZ C03F H17 109.5 . . ?
C02S C03G H14 109.5 . . ?
C02S C03G H18 109.5 . . ?
C02S C03G H19 109.5 . . ?
H14 C03G H18 109.5 . . ?
H14 C03G H19 109.5 . . ?
H18 C03G H19 109.5 . . ?
C02T C03H H15 109.5 . . ?
C02T C03H H20 109.5 . . ?
C02T C03H H21 109.5 . . ?
H15 C03H H20 109.5 . . ?
H15 C03H H21 109.5 . . ?
H20 C03H H21 109.5 . . ?
C02T C03L H16 109.5 . . ?
C02T C03L H22 109.5 . . ?
C02T C03L H23 109.5 . . ?
H16 C03L H22 109.5 . . ?
H16 C03L H23 109.5 . . ?
H22 C03L H23 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl2 2.7951(8) . ?
Y1 Cl3 2.7851(7) . ?
Y1 Cl1 2.8760(8) . ?
Y1 O1 2.132(2) . ?
Y1 O3 2.139(2) . ?
Y1 O2 2.132(2) . ?
Y2 Cl2 2.8068(7) . ?
Y2 Cl3 2.7815(7) . ?
Y2 Cl1 2.8116(7) . ?
Y2 O6 2.1616(19) . ?
Y2 O5 2.1425(19) . ?
Y2 O4 2.111(2) . ?
O6 C00K 1.339(3) . ?
O5 C00N 1.349(3) . ?
O1 C00U 1.340(3) . ?
O3 C00W 1.345(3) . ?
O4 C018 1.341(3) . ?
O2 C01R 1.335(3) . ?
N00C C00V 1.481(4) . ?
N00C C2 1.321(4) . ?
N00C C02D 1.380(4) . ?
N00E C00Q 1.481(4) . ?
N00E C2 1.319(4) . ?
N00E C02G 1.377(4) . ?
N00F C3 1.321(4) . ?
N00F C01A 1.490(4) . ?
N00F C02F 1.365(4) . ?
N00G C3 1.324(4) . ?
N00G C012 1.484(4) . ?
N00G C028 1.373(4) . ?
N00H C1 1.330(4) . ?
N00H C01T 1.490(4) . ?
N00H C01W 1.370(4) . ?
N00I C1 1.329(4) . ?
N00I C01D 1.374(4) . ?
N00I C01F 1.480(4) . ?
C00K C00L 1.407(4) . ?
C00K C010 1.425(4) . ?
C00L C00Q 1.502(4) . ?
C00L C01M 1.393(4) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.389(4) . ?
C00M C013 1.378(4) . ?
C00N C00R 1.405(4) . ?
C00N C019 1.429(4) . ?
C00P C00U 1.416(4) . ?
C00P C01A 1.498(4) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R C016 1.394(4) . ?
C00R C01F 1.495(4) . ?
C00S C00V 1.500(4) . ?
C00S C00W 1.403(4) . ?
C00S C01N 1.381(4) . ?
C00T H00T 0.9500 . ?
C00T C013 1.397(4) . ?
C00T C01K 1.396(4) . ?
C00U C01K 1.426(4) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00W C01G 1.425(4) . ?
C3 H3 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01G 1.393(4) . ?
C00Y C01V 1.388(4) . ?
C1 H1 0.9500 . ?
C010 C01Z 1.398(4) . ?
C010 C024 1.530(4) . ?
C011 C012 1.499(4) . ?
C011 C015 1.384(4) . ?
C011 C018 1.409(4) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 C01X 1.530(4) . ?
C014 C01E 1.537(4) . ?
C014 C01L 1.530(4) . ?
C014 C021 1.533(4) . ?
C014 C02C 1.533(4) . ?
C015 H015 0.9500 . ?
C015 C01B 1.392(4) . ?
C016 H016 0.9500 . ?
C016 C01O 1.385(4) . ?
C017 H01C 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 C01Y 1.540(4) . ?
C018 C01H 1.420(4) . ?
C019 C022 1.390(4) . ?
C019 C027 1.531(4) . ?
C01A H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01B C01C 1.397(4) . ?
C01B C02T 1.527(4) . ?
C01C H01H 0.9500 . ?
C01C C01H 1.391(4) . ?
C01D H01I 0.9500 . ?
C01D C01W 1.357(4) . ?
C01E C01R 1.421(4) . ?
C01E C02P 1.395(4) . ?
C01F H01J 0.9900 . ?
C01F H01K 0.9900 . ?
C01G C01Y 1.537(4) . ?
C01H C01P 1.534(4) . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01I C025 1.532(4) . ?
C2 H2 0.9500 . ?
C01K C025 1.530(4) . ?
C01L H01O 0.9800 . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01M H01R 0.9500 . ?
C01M C01S 1.383(4) . ?
C01N H01S 0.9500 . ?
C01N C01V 1.402(4) . ?
C01O C022 1.392(4) . ?
C01O C02H 1.534(4) . ?
C01P C020 1.534(4) . ?
C01P C026 1.534(4) . ?
C01P C02K 1.539(4) . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01Q C027 1.544(4) . ?
C01R C01U 1.402(4) . ?
C01S C01Z 1.398(4) . ?
C01S C02N 1.536(4) . ?
C01T H01W 0.9900 . ?
C01T H01X 0.9900 . ?
C01T C01U 1.497(4) . ?
C01U C02L 1.391(4) . ?
C01V C02B 1.534(4) . ?
C01W H01Y 0.9500 . ?
C01X C02W 1.526(4) . ?
C01X C030 1.531(4) . ?
C01X C039 1.539(4) . ?
C01Y C02A 1.535(4) . ?
C01Y C02O 1.531(4) . ?
C01Z H01Z 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H022 0.9500 . ?
C023 C02L 1.382(4) . ?
C023 C02P 1.401(4) . ?
C023 C02S 1.533(4) . ?
C024 C02E 1.530(4) . ?
C024 C02R 1.535(4) . ?
C024 C035 1.538(4) . ?
C025 C02Q 1.532(4) . ?
C025 C032 1.538(4) . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 C02J 1.536(4) . ?
C027 C02M 1.536(4) . ?
C028 H028 0.9500 . ?
C028 C02F 1.347(4) . ?
C02A H02J 0.9800 . ?
C02A H02K 0.9800 . ?
C02A H02L 0.9800 . ?
C02B C02I 1.526(4) . ?
C02B C031 1.541(5) . ?
C02B C038 1.530(4) . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9500 . ?
C02D C02G 1.345(4) . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02F H02T 0.9500 . ?
C02G H02U 0.9500 . ?
C02H C02X 1.541(4) . ?
C02H C02Y 1.531(4) . ?
C02H C03B 1.525(4) . ?
C02I H02V 0.9800 . ?
C02I H02W 0.9800 . ?
C02I H02X 0.9800 . ?
C02J H02Y 0.9800 . ?
C02J H 0.9800 . ?
C02J HA 0.9800 . ?
C02K H02Z 0.9800 . ?
C02K HB 0.9800 . ?
C02K HC 0.9800 . ?
C02L H02 0.9500 . ?
C02M H4 0.9800 . ?
C02M HD 0.9800 . ?
C02M HE 0.9800 . ?
C02N C02V 1.526(5) . ?
C02N C036 1.524(4) . ?
C02N C03F 1.530(4) . ?
C02O H5 0.9800 . ?
C02O HF 0.9800 . ?
C02O HG 0.9800 . ?
C02P H6 0.9500 . ?
C02Q H7 0.9800 . ?
C02Q HH 0.9800 . ?
C02Q HI 0.9800 . ?
C02R H8 0.9800 . ?
C02R HJ 0.9800 . ?
C02R HK 0.9800 . ?
C02S C02Z 1.526(4) . ?
C02S C03D 1.537(5) . ?
C02S C03G 1.532(5) . ?
C02T C03C 1.527(5) . ?
C02T C03H 1.523(5) . ?
C02T C03L 1.531(5) . ?
C02V H9 0.9800 . ?
C02V HL 0.9800 . ?
C02V HM 0.9800 . ?
C02W H10 0.9800 . ?
C02W HN 0.9800 . ?
C02W HO 0.9800 . ?
C02X H11 0.9800 . ?
C02X HP 0.9800 . ?
C02X HQ 0.9800 . ?
C02Y H12 0.9800 . ?
C02Y HR 0.9800 . ?
C02Y HS 0.9800 . ?
C02Z H13 0.9800 . ?
C02Z HT 0.9800 . ?
C02Z HU 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C035 H03L 0.9800 . ?
C036 H03M 0.9800 . ?
C036 H03N 0.9800 . ?
C036 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C038 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C039 H03U 0.9800 . ?
C03B H03V 0.9800 . ?
C03B H03W 0.9800 . ?
C03B H03X 0.9800 . ?
C03C H03Y 0.9800 . ?
C03C HV 0.9800 . ?
C03C HW 0.9800 . ?
C03D H03Z 0.9800 . ?
C03D HX 0.9800 . ?
C03D HY 0.9800 . ?
C03F H03 0.9800 . ?
C03F HZ 0.9800 . ?
C03F H17 0.9800 . ?
C03G H14 0.9800 . ?
C03G H18 0.9800 . ?
C03G H19 0.9800 . ?
C03H H15 0.9800 . ?
C03H H20 0.9800 . ?
C03H H21 0.9800 . ?
C03L H16 0.9800 . ?
C03L H22 0.9800 . ?
C03L H23 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C00W C00S 74.5(5) . . . . ?
Y1 O3 C00W C01G -106.6(5) . . . . ?
Y1 O2 C01R C01E -118.5(5) . . . . ?
Y1 O2 C01R C01U 63.1(7) . . . . ?
Y2 O6 C00K C00L 70.3(7) . . . . ?
Y2 O6 C00K C010 -110.0(6) . . . . ?
Y2 O4 C018 C011 74.1(8) . . . . ?
Y2 O4 C018 C01H -106.6(7) . . . . ?
O6 C00K C00L C00Q 9.0(4) . . . . ?
O6 C00K C00L C01M -173.6(3) . . . . ?
O6 C00K C010 C01Z 173.0(3) . . . . ?
O6 C00K C010 C024 -11.0(4) . . . . ?
O5 C00N C00R C016 179.1(3) . . . . ?
O5 C00N C00R C01F 1.7(4) . . . . ?
O5 C00N C019 C022 -176.8(3) . . . . ?
O5 C00N C019 C027 2.5(4) . . . . ?
O1 C00U C01K C00T -177.8(3) . . . . ?
O1 C00U C01K C025 1.0(4) . . . . ?
O3 C00W C01G C00Y 167.7(3) . . . . ?
O3 C00W C01G C01Y -13.8(4) . . . . ?
O4 C018 C01H C01C 171.9(3) . . . . ?
O4 C018 C01H C01P -9.6(4) . . . . ?
O2 C01R C01U C01T 9.7(4) . . . . ?
O2 C01R C01U C02L -169.1(3) . . . . ?
N00C C02D C02G N00E -0.3(4) . . . . ?
N00G C028 C02F N00F -1.5(4) . . . . ?
N00H C01T C01U C01R 70.0(4) . . . . ?
N00H C01T C01U C02L -111.1(3) . . . . ?
N00I C01D C01W N00H -0.5(3) . . . . ?
C00K C00L C00Q N00E 80.9(3) . . . . ?
C00K C00L C01M C01S -1.4(5) . . . . ?
C00K C010 C01Z C01S 3.0(5) . . . . ?
C00K C010 C024 C02E -58.9(4) . . . . ?
C00K C010 C024 C02R 64.0(4) . . . . ?
C00K C010 C024 C035 -176.4(3) . . . . ?
C00L C00K C010 C01Z -7.3(4) . . . . ?
C00L C00K C010 C024 168.8(3) . . . . ?
C00L C01M C01S C01Z -3.0(4) . . . . ?
C00L C01M C01S C02N 177.2(3) . . . . ?
C00M C00P C00U O1 179.0(3) . . . . ?
C00M C00P C00U C01K -0.8(4) . . . . ?
C00M C00P C01A N00F -87.0(3) . . . . ?
C00M C013 C01X C02W 167.3(3) . . . . ?
C00M C013 C01X C030 -72.1(4) . . . . ?
C00M C013 C01X C039 48.1(4) . . . . ?
C00N C00R C016 C01O -2.7(4) . . . . ?
C00N C00R C01F N00I 88.1(3) . . . . ?
C00N C019 C022 C01O -2.1(4) . . . . ?
C00N C019 C027 C01Q 58.4(4) . . . . ?
C00N C019 C027 C02J 177.5(3) . . . . ?
C00N C019 C027 C02M -63.1(4) . . . . ?
C00P C00M C013 C00T 2.2(4) . . . . ?
C00P C00M C013 C01X -178.9(3) . . . . ?
C00P C00U C01K C00T 2.0(4) . . . . ?
C00P C00U C01K C025 -179.2(3) . . . . ?
C00Q N00E C2 N00C -177.1(3) . . . . ?
C00Q N00E C02G C02D 177.4(3) . . . . ?
C00Q C00L C01M C01S 176.0(3) . . . . ?
C00R C00N C019 C022 1.5(4) . . . . ?
C00R C00N C019 C027 -179.2(3) . . . . ?
C00R C016 C01O C022 2.1(4) . . . . ?
C00R C016 C01O C02H -176.3(3) . . . . ?
C00S C00W C01G C00Y -13.3(4) . . . . ?
C00S C00W C01G C01Y 165.2(3) . . . . ?
C00S C01N C01V C00Y -6.6(4) . . . . ?
C00S C01N C01V C02B 173.7(3) . . . . ?
C00T C013 C01X C02W -13.8(4) . . . . ?
C00T C013 C01X C030 106.8(3) . . . . ?
C00T C013 C01X C039 -133.1(3) . . . . ?
C00T C01K C025 C01I 117.2(3) . . . . ?
C00T C01K C025 C02Q -120.8(3) . . . . ?
C00T C01K C025 C032 -1.0(4) . . . . ?
C00U C00P C01A N00F 90.5(3) . . . . ?
C00U C01K C025 C01I -61.5(4) . . . . ?
C00U C01K C025 C02Q 60.5(4) . . . . ?
C00U C01K C025 C032 -179.8(3) . . . . ?
C00V N00C C2 N00E 176.4(3) . . . . ?
C00V N00C C02D C02G -176.5(3) . . . . ?
C00V C00S C00W O3 12.4(4) . . . . ?
C00V C00S C00W C01G -166.6(3) . . . . ?
C00V C00S C01N C01V 176.8(3) . . . . ?
C00W C00S C00V N00C 69.5(3) . . . . ?
C00W C00S C01N C01V -2.2(4) . . . . ?
C00W C01G C01Y C017 -171.2(3) . . . . ?
C00W C01G C01Y C02A -53.4(4) . . . . ?
C00W C01G C01Y C02O 68.4(4) . . . . ?
C3 N00F C01A C00P -46.9(4) . . . . ?
C3 N00F C02F C028 1.6(4) . . . . ?
C3 N00G C012 C011 -154.7(3) . . . . ?
C3 N00G C028 C02F 0.9(4) . . . . ?
C00Y C01G C01Y C017 7.3(4) . . . . ?
C00Y C01G C01Y C02A 125.1(3) . . . . ?
C00Y C01G C01Y C02O -113.1(3) . . . . ?
C00Y C01V C02B C02I 3.8(4) . . . . ?
C00Y C01V C02B C031 124.1(3) . . . . ?
C00Y C01V C02B C038 -116.4(3) . . . . ?
C1 N00H C01T C01U -166.7(3) . . . . ?
C1 N00H C01W C01D -0.3(3) . . . . ?
C1 N00I C01D C01W 1.1(3) . . . . ?
C1 N00I C01F C00R -40.9(4) . . . . ?
C010 C00K C00L C00Q -170.7(3) . . . . ?
C010 C00K C00L C01M 6.7(4) . . . . ?
C011 C015 C01B C01C -3.2(4) . . . . ?
C011 C015 C01B C02T 176.7(3) . . . . ?
C011 C018 C01H C01C -8.8(4) . . . . ?
C011 C018 C01H C01P 169.8(3) . . . . ?
C012 N00G C3 N00F -179.8(3) . . . . ?
C012 N00G C028 C02F -179.2(3) . . . . ?
C012 C011 C015 C01B 174.8(3) . . . . ?
C012 C011 C018 O4 10.7(4) . . . . ?
C012 C011 C018 C01H -168.7(3) . . . . ?
C013 C00M C00P C00U -1.4(5) . . . . ?
C013 C00M C00P C01A 176.1(3) . . . . ?
C013 C00T C01K C00U -1.2(4) . . . . ?
C013 C00T C01K C025 180.0(3) . . . . ?
C014 C01E C01R O2 -11.1(4) . . . . ?
C014 C01E C01R C01U 167.3(3) . . . . ?
C014 C01E C02P C023 -175.5(3) . . . . ?
C015 C011 C012 N00G -105.2(3) . . . . ?
C015 C011 C018 O4 -173.1(3) . . . . ?
C015 C011 C018 C01H 7.5(4) . . . . ?
C015 C01B C01C C01H 1.6(5) . . . . ?
C015 C01B C02T C03C 55.1(4) . . . . ?
C015 C01B C02T C03H 175.5(3) . . . . ?
C015 C01B C02T C03L -65.0(4) . . . . ?
C016 C00R C01F N00I -89.3(3) . . . . ?
C016 C01O C022 C019 0.3(4) . . . . ?
C016 C01O C02H C02X 113.8(3) . . . . ?
C016 C01O C02H C02Y -126.6(3) . . . . ?
C016 C01O C02H C03B -6.1(4) . . . . ?
C018 C011 C012 N00G 71.0(3) . . . . ?
C018 C011 C015 C01B -1.4(5) . . . . ?
C018 C01H C01P C020 66.5(4) . . . . ?
C018 C01H C01P C026 -172.8(3) . . . . ?
C018 C01H C01P C02K -54.5(4) . . . . ?
C019 C00N C00R C016 0.8(4) . . . . ?
C019 C00N C00R C01F -176.6(3) . . . . ?
C01A N00F C3 N00G -175.2(3) . . . . ?
C01A N00F C02F C028 175.6(3) . . . . ?
C01A C00P C00U O1 1.6(4) . . . . ?
C01A C00P C00U C01K -178.3(3) . . . . ?
C01B C01C C01H C018 4.4(4) . . . . ?
C01B C01C C01H C01P -174.1(3) . . . . ?
C01C C01B C02T C03C -125.1(3) . . . . ?
C01C C01B C02T C03H -4.7(4) . . . . ?
C01C C01B C02T C03L 114.8(3) . . . . ?
C01C C01H C01P C020 -115.0(3) . . . . ?
C01C C01H C01P C026 5.7(4) . . . . ?
C01C C01H C01P C02K 124.0(3) . . . . ?
C01D N00I C1 N00H -1.3(3) . . . . ?
C01D N00I C01F C00R 149.9(3) . . . . ?
C01E C01R C01U C01T -168.8(3) . . . . ?
C01E C01R C01U C02L 12.4(4) . . . . ?
C01F N00I C1 N00H -172.1(2) . . . . ?
C01F N00I C01D C01W 171.7(3) . . . . ?
C01F C00R C016 C01O 174.7(3) . . . . ?
C01G C00Y C01V C01N 5.3(4) . . . . ?
C01G C00Y C01V C02B -175.0(3) . . . . ?
C2 N00C C00V C00S -129.6(3) . . . . ?
C2 N00C C02D C02G 0.7(4) . . . . ?
C2 N00E C00Q C00L -71.8(4) . . . . ?
C2 N00E C02G C02D -0.2(4) . . . . ?
C01K C00T C013 C00M -0.9(4) . . . . ?
C01K C00T C013 C01X -179.8(3) . . . . ?
C01L C014 C01E C01R -54.2(4) . . . . ?
C01L C014 C01E C02P 125.9(3) . . . . ?
C01M C00L C00Q N00E -96.6(3) . . . . ?
C01M C01S C01Z C010 2.2(5) . . . . ?
C01M C01S C02N C02V 122.1(3) . . . . ?
C01M C01S C02N C036 1.9(4) . . . . ?
C01M C01S C02N C03F -118.0(3) . . . . ?
C01N C00S C00V N00C -109.5(3) . . . . ?
C01N C00S C00W O3 -168.5(3) . . . . ?
C01N C00S C00W C01G 12.4(4) . . . . ?
C01N C01V C02B C02I -176.5(3) . . . . ?
C01N C01V C02B C031 -56.2(4) . . . . ?
C01N C01V C02B C038 63.3(4) . . . . ?
C01R C01E C02P C023 4.6(5) . . . . ?
C01R C01U C02L C023 -3.1(5) . . . . ?
C01T N00H C1 N00I -178.2(2) . . . . ?
C01T N00H C01W C01D 178.9(3) . . . . ?
C01T C01U C02L C023 178.1(3) . . . . ?
C01V C00Y C01G C00W 4.7(4) . . . . ?
C01V C00Y C01G C01Y -173.9(3) . . . . ?
C01W N00H C1 N00I 1.0(3) . . . . ?
C01W N00H C01T C01U 14.2(4) . . . . ?
C01Z C010 C024 C02E 117.0(3) . . . . ?
C01Z C010 C024 C02R -120.0(3) . . . . ?
C01Z C010 C024 C035 -0.5(4) . . . . ?
C01Z C01S C02N C02V -57.7(4) . . . . ?
C01Z C01S C02N C036 -177.8(3) . . . . ?
C01Z C01S C02N C03F 62.3(4) . . . . ?
C021 C014 C01E C01R -172.2(3) . . . . ?
C021 C014 C01E C02P 7.9(4) . . . . ?
C022 C019 C027 C01Q -122.4(3) . . . . ?
C022 C019 C027 C02J -3.2(4) . . . . ?
C022 C019 C027 C02M 116.2(3) . . . . ?
C022 C01O C02H C02X -64.5(4) . . . . ?
C022 C01O C02H C02Y 55.0(4) . . . . ?
C022 C01O C02H C03B 175.5(3) . . . . ?
C024 C010 C01Z C01S -173.1(3) . . . . ?
C027 C019 C022 C01O 178.6(3) . . . . ?
C028 N00G C3 N00F 0.0(3) . . . . ?
C028 N00G C012 C011 25.5(4) . . . . ?
C02C C014 C01E C01R 67.6(4) . . . . ?
C02C C014 C01E C02P -112.3(3) . . . . ?
C02D N00C C00V C00S 47.1(4) . . . . ?
C02D N00C C2 N00E -0.8(3) . . . . ?
C02F N00F C3 N00G -1.0(4) . . . . ?
C02F N00F C01A C00P 140.0(3) . . . . ?
C02G N00E C00Q C00L 110.9(3) . . . . ?
C02G N00E C2 N00C 0.6(3) . . . . ?
C02H C01O C022 C019 178.7(3) . . . . ?
C02L C023 C02P C01E 4.6(5) . . . . ?
C02L C023 C02S C02Z 7.8(4) . . . . ?
C02L C023 C02S C03D 128.2(3) . . . . ?
C02L C023 C02S C03G -111.4(4) . . . . ?
C02N C01S C01Z C010 -178.0(3) . . . . ?
C02P C01E C01R O2 168.8(3) . . . . ?
C02P C01E C01R C01U -12.8(4) . . . . ?
C02P C023 C02L C01U -5.4(5) . . . . ?
C02P C023 C02S C02Z -174.6(3) . . . . ?
C02P C023 C02S C03D -54.2(4) . . . . ?
C02P C023 C02S C03G 66.2(4) . . . . ?
C02S C023 C02L C01U 172.2(3) . . . . ?
C02S C023 C02P C01E -173.1(3) . . . . ?
C02T C01B C01C C01H -178.2(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.204 -0.382 0.250 1220.7 312.4 '8 THF'
2 -0.604 -0.840 0.750 1220.7 311.5 '8 THF'
3 -0.030 0.111 0.531 37.2 0.0 ?
4 -0.030 0.389 0.031 37.2 0.0 ?
5 0.030 0.611 0.969 37.2 0.0 ?
6 0.030 0.889 0.469 37.2 0.0 ?
7 0.274 0.032 0.426 15.7 0.0 ?
8 0.274 0.468 0.926 15.7 0.0 ?
9 0.726 0.532 0.074 15.7 0.0 ?
10 0.726 0.968 0.574 15.7 0.0 ?
