#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:44:29 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060043.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_7060043
loop_
_publ_author_name
'Zhang, Yingjie'
'Liu, Ming'
'Karatchevtseva, Inna'
'Price, Jason R.'
'Tao, Zhu'
'Wei, Gang'
_publ_section_title
;
 Yttrium and lanthanide (Ln = La and Gd) complexes with cucurbit[10]uril:
 crystals transforming from supramolecular frameworks to coordination
 nanotubes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18208
_journal_page_last               18215
_journal_paper_doi               10.1039/D0NJ03962D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'0.5(C120 H120 N80 O89 Y12), 10(Cl), 2(H2 O), 2.5(O)'
_chemical_formula_sum            'C60 H64 Cl10 N40 O49 Y6'
_chemical_formula_weight         3017.47
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.038(7)
_cell_length_b                   21.726(4)
_cell_length_c                   21.221(4)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.141
_cell_volume                     14427(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71085
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78211
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.141
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12084
_refine_ls_number_restraints     903
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+135.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_ref         0.3187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10102
_reflns_number_total             12084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           c2byc_a
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7060043
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9W) = Uanis(O5W)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Y1(0.2) Y5(0.1) Y6(0.2) O1W(0.5) O2W(0.5) O3W(0.75) O5W(0.5)
 O6W(0.75) O7W(0.75) O8W(0.5) O9W(0.5) O10W(0.5) O11W(0.5) O13W(0.5) O14W(0.75)
 O21(0.75) O23W(0.5) O17W(0.5) O16W(0.5) O20W(0.5) O21W(0.5) O24W(0.25)
5.a Free rotating group:
 O19W(H19C,H19D)
5.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C22(H22), C23(H23),
 C27(H27), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C01P(H01A,H01B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B),
 C14(H14A,H14B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Y1 Y 0.39632(13) 0.2591(2) 0.69767(18) 0.0450(9) Uani 0.2 1 d . U . . .
Y2 Y 0.5000 0.19560(4) 0.7500 0.0301(3) Uani 1 2 d S TU P . .
Y3 Y 0.65341(3) 0.41609(4) 0.82727(4) 0.0501(3) Uani 1 1 d . U . . .
Y4 Y 0.39651(2) 0.25970(3) 0.19847(3) 0.0356(2) Uani 1 1 d . U . . .
Y5 Y 0.5000 0.19652(18) 0.2500 0.0243(8) Uani 0.2 2 d S TU P A .
Y6 Y 0.65368(15) 0.4164(2) 0.32573(19) 0.0498(10) Uani 0.2 1 d . U . . .
O1 O 0.49904(15) 0.1658(2) 0.6461(2) 0.0302(10) Uani 1 1 d . U . . .
O1W O 0.3453(4) 0.3099(5) 0.6739(5) 0.038(2) Uani 0.5 1 d . U . . .
O2 O 0.60952(18) 0.2415(2) 0.6970(2) 0.0402(12) Uani 1 1 d . U . . .
O2W O 0.3410(4) 0.1779(7) 0.6706(5) 0.056(3) Uani 0.5 1 d . U . . .
O3 O 0.67764(16) 0.4046(2) 0.7352(2) 0.0325(10) Uani 1 1 d . U . . .
O3W O 0.4292(2) 0.1558(6) 0.7152(3) 0.068(2) Uani 0.75 1 d . U . . .
O4 O 0.67625(16) 0.5970(2) 0.7320(2) 0.0328(10) Uani 1 1 d . U . . .
O4W O 0.5000 0.0902(4) 0.7500 0.077(3) Uani 1 2 d S TU P . .
O5 O 0.38336(15) 0.2350(2) 0.2955(2) 0.0315(10) Uani 1 1 d . U . . .
O5W O 0.5022(6) 0.2789(6) 0.6849(6) 0.071(3) Uani 0.5 1 d . U . . .
O6 O 0.49945(15) 0.1767(2) 0.3596(2) 0.0316(10) Uani 1 1 d . U . . .
O6W O 0.7249(2) 0.3703(4) 0.8618(3) 0.0458(17) Uani 0.75 1 d . U . . .
O7 O 0.61565(16) 0.2353(2) 0.4112(2) 0.0331(11) Uani 1 1 d . U . . .
O7W O 0.7034(3) 0.4966(3) 0.8518(4) 0.0489(19) Uani 0.75 1 d . U . . .
O8 O 0.67541(15) 0.4037(2) 0.4444(2) 0.0313(10) Uani 1 1 d . U . . .
O8W O 0.6200(5) 0.4993(6) 0.7485(8) 0.062(3) Uani 0.5 1 d . U . . .
O9 O 0.67864(17) 0.5964(2) 0.4428(2) 0.0338(11) Uani 1 1 d . U . . .
O9W O 0.6209(7) 0.4976(5) 0.8722(7) 0.071(3) Uani 0.5 1 d . U . . .
O10 O 0.61141(18) 0.7590(2) 0.4137(2) 0.0379(12) Uani 1 1 d . U . . .
O10W O 0.5942(4) 0.3785(7) 0.8620(6) 0.061(3) Uani 0.5 1 d . U . . .
O11W O 0.5936(3) 0.3782(7) 0.7348(5) 0.059(3) Uani 0.5 1 d . U . . .
O12W O 0.3367(2) 0.1902(3) 0.1684(3) 0.0538(15) Uani 1 1 d . U . . .
O13W O 0.3374(3) 0.3233(4) 0.1647(6) 0.047(3) Uani 0.5 1 d . U . A .
O14W O 0.4221(4) 0.3353(6) 0.1470(5) 0.093(3) Uani 0.75 1 d . U . A .
O15W O 0.42571(19) 0.1588(3) 0.2127(3) 0.0473(13) Uani 1 1 d . U . . .
O18W O 0.5000 0.0949(3) 0.2500 0.0390(16) Uani 1 2 d S TU P . .
O21 O 0.4057(4) 0.3531(5) 0.2655(5) 0.084(3) Uani 0.75 1 d . U . A .
O23W O 0.7363(4) 0.3824(7) 0.3676(5) 0.051(3) Uani 0.5 1 d . U . . .
N1 N 0.46401(15) 0.1305(2) 0.5409(2) 0.0211(10) Uani 1 1 d . U . . .
N2 N 0.53465(15) 0.1308(2) 0.5761(2) 0.0198(10) Uani 1 1 d . U . . .
N3 N 0.60474(16) 0.1762(2) 0.6091(2) 0.0210(10) Uani 1 1 d . U . . .
N4 N 0.65472(18) 0.2497(2) 0.6338(2) 0.0266(11) Uani 1 1 d . U . . .
N5 N 0.69305(17) 0.3458(2) 0.6552(2) 0.0249(10) Uani 1 1 d . U . . .
N6 N 0.71013(17) 0.4451(2) 0.6630(2) 0.0234(10) Uani 1 1 d . U . . .
N7 N 0.70949(16) 0.5550(2) 0.6612(2) 0.0219(10) Uani 1 1 d . U . . .
N8 N 0.69407(17) 0.6555(2) 0.6535(2) 0.0237(10) Uani 1 1 d . U . . .
N9 N 0.34140(17) 0.2466(2) 0.3630(2) 0.0237(11) Uani 1 1 d . U . . .
N10 N 0.39161(15) 0.1739(2) 0.3873(2) 0.0192(10) Uani 1 1 d . U . . .
N11 N 0.46376(15) 0.1349(2) 0.4264(2) 0.0187(9) Uani 1 1 d . U . . .
N12 N 0.53458(15) 0.1351(2) 0.4622(2) 0.0191(9) Uani 1 1 d . U . . .
N13 N 0.60675(15) 0.1749(2) 0.4950(2) 0.0197(10) Uani 1 1 d . U . . .
N14 N 0.65698(17) 0.2474(2) 0.5212(2) 0.0251(11) Uani 1 1 d . U . . .
N15 N 0.69299(17) 0.3447(2) 0.5401(2) 0.0234(10) Uani 1 1 d . U . . .
N16 N 0.70947(16) 0.4451(2) 0.5483(2) 0.0219(10) Uani 1 1 d . U . . .
N17 N 0.71055(17) 0.5552(2) 0.5471(2) 0.0220(10) Uani 1 1 d . U . . .
N18 N 0.69420(17) 0.6546(2) 0.5384(2) 0.0254(11) Uani 1 1 d . U . . .
N19 N 0.65673(17) 0.7515(2) 0.5217(2) 0.0250(11) Uani 1 1 d . U . . .
N20 N 0.60669(15) 0.8243(2) 0.4967(2) 0.0203(10) Uani 1 1 d . U . . .
C1 C 0.37354(19) 0.2202(3) 0.3448(3) 0.0210(11) Uani 1 1 d . U . . .
C01P C 0.57851(18) 0.8694(3) 0.4544(3) 0.0223(12) Uani 1 1 d . U . . .
H01A H 0.5909 0.9100 0.4661 0.027 Uiso 1 1 calc R . . . .
H01B H 0.5767 0.8615 0.4086 0.027 Uiso 1 1 calc R . . . .
C2 C 0.42206(17) 0.1317(3) 0.3764(3) 0.0199(11) Uani 1 1 d . U . . .
H2A H 0.4251 0.1402 0.3332 0.024 Uiso 1 1 calc R . . . .
H2B H 0.4111 0.0902 0.3753 0.024 Uiso 1 1 calc R . . . .
C3 C 0.49916(18) 0.1520(3) 0.4110(3) 0.0211(11) Uani 1 1 d . U . . .
C4 C 0.47397(17) 0.1004(3) 0.4874(3) 0.0166(10) Uani 1 1 d . U . . .
H4 H 0.4624 0.0585 0.4800 0.020 Uiso 1 1 calc R . . . .
C5 C 0.52457(17) 0.1007(3) 0.5122(3) 0.0176(11) Uani 1 1 d . U . . .
H5 H 0.5363 0.0589 0.5162 0.021 Uiso 1 1 calc R . . . .
C6 C 0.49916(19) 0.1447(3) 0.5926(3) 0.0215(11) Uani 1 1 d . U . . .
C7 C 0.57711(18) 0.1312(3) 0.6235(3) 0.0217(12) Uani 1 1 d . U . . .
H7A H 0.5752 0.1393 0.6674 0.026 Uiso 1 1 calc R . . . .
H7B H 0.5897 0.0908 0.6244 0.026 Uiso 1 1 calc R . . . .
C8 C 0.57653(17) 0.1322(3) 0.4538(3) 0.0212(11) Uani 1 1 d . U . . .
H8A H 0.5877 0.0908 0.4640 0.025 Uiso 1 1 calc R . . . .
H8B H 0.5735 0.1404 0.4076 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6212(2) 0.2245(3) 0.6507(3) 0.0245(12) Uani 1 1 d . U . . .
C10 C 0.62943(17) 0.1638(3) 0.5651(3) 0.0185(11) Uani 1 1 d . U . . .
H10 H 0.6419 0.1225 0.5723 0.022 Uiso 1 1 calc R . . . .
C11 C 0.66445(19) 0.2141(3) 0.5828(3) 0.0218(11) Uani 1 1 d . U . . .
H11 H 0.6932 0.1964 0.5988 0.026 Uiso 1 1 calc R . . . .
C12 C 0.6249(2) 0.2206(3) 0.4703(3) 0.0234(12) Uani 1 1 d . U . . .
C13 C 0.6893(2) 0.2852(3) 0.5090(3) 0.0247(12) Uani 1 1 d . U . . .
H13A H 0.6827 0.2906 0.4613 0.030 Uiso 1 1 calc R . . . .
H13B H 0.7166 0.2642 0.5254 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6873(2) 0.2859(3) 0.6812(3) 0.0273(13) Uani 1 1 d . U . . .
H14A H 0.7141 0.2637 0.6934 0.033 Uiso 1 1 calc R . . . .
H14B H 0.6794 0.2914 0.7212 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6917(2) 0.3984(3) 0.6886(3) 0.0243(12) Uani 1 1 d . U . . .
C16 C 0.71776(19) 0.3525(3) 0.6103(3) 0.0207(11) Uani 1 1 d . U . . .
H16 H 0.7434 0.3265 0.6235 0.025 Uiso 1 1 calc R . . . .
C17 C 0.72902(19) 0.4213(3) 0.6155(3) 0.0202(11) Uani 1 1 d . U . . .
H17 H 0.7600 0.4276 0.6307 0.024 Uiso 1 1 calc R . . . .
C18 C 0.69080(19) 0.3975(3) 0.5053(3) 0.0218(11) Uani 1 1 d . U . . .
C19 C 0.7253(2) 0.4992(2) 0.5255(3) 0.0256(13) Uani 1 1 d . U . . .
H19A H 0.7163 0.4987 0.4773 0.031 Uiso 1 1 calc R . . . .
H19B H 0.7563 0.4986 0.5418 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7251(2) 0.5010(2) 0.6990(3) 0.0251(13) Uani 1 1 d . U . . .
H20A H 0.7164 0.5015 0.7386 0.030 Uiso 1 1 calc R . . . .
H20B H 0.7561 0.5014 0.7134 0.030 Uiso 1 1 calc R . . . .
C21 C 0.69158(19) 0.6027(3) 0.6863(3) 0.0235(11) Uani 1 1 d . U . . .
C22 C 0.72982(19) 0.5783(3) 0.6144(3) 0.0197(11) Uani 1 1 d . U . . .
H22 H 0.7608 0.5715 0.6304 0.024 Uiso 1 1 calc R . . . .
C23 C 0.71864(19) 0.6477(3) 0.6084(3) 0.0215(11) Uani 1 1 d . U . . .
H23 H 0.7444 0.6735 0.6211 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6926(2) 0.6023(3) 0.5040(3) 0.0230(12) Uani 1 1 d . U . . .
C25 C 0.6888(2) 0.7143(3) 0.5073(3) 0.0269(13) Uani 1 1 d . U . . .
H25A H 0.6810 0.7090 0.4595 0.032 Uiso 1 1 calc R . . . .
H25B H 0.7159 0.7360 0.5221 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6907(2) 0.7152(3) 0.6813(3) 0.0246(12) Uani 1 1 d . U . . .
H26A H 0.6840 0.7098 0.7223 0.030 Uiso 1 1 calc R . . . .
H26B H 0.7181 0.7359 0.6923 0.030 Uiso 1 1 calc R . . . .
C27 C 0.66625(18) 0.7870(3) 0.5826(3) 0.0208(11) Uani 1 1 d . U . . .
H27 H 0.6950 0.8049 0.5955 0.025 Uiso 1 1 calc R . . . .
C28 C 0.63091(17) 0.8372(3) 0.5653(3) 0.0179(11) Uani 1 1 d . U . . .
H28 H 0.6432 0.8786 0.5704 0.022 Uiso 1 1 calc R . . . .
C29 C 0.6232(2) 0.7765(3) 0.4714(3) 0.0246(12) Uani 1 1 d . U . . .
O17W O 0.4675(4) 0.2679(7) 0.1915(7) 0.066(3) Uani 0.5 1 d . U . A 1
O16W O 0.4662(4) 0.2666(6) 0.2736(6) 0.051(2) Uani 0.5 1 d . U . A 2
Cl1 Cl 0.79453(9) 0.62472(14) 0.52027(15) 0.0748(8) Uani 1 1 d . U . . .
Cl2 Cl 0.79294(7) 0.37023(12) 0.52479(11) 0.0567(6) Uani 1 1 d . U . . .
Cl3 Cl 0.50039(11) 0.00298(8) 0.36795(11) 0.0640(8) Uani 1 1 d . U . . .
Cl4 Cl 0.70562(8) 0.12699(12) 0.72749(12) 0.0617(6) Uani 1 1 d . U . . .
Cl5 Cl 0.79293(9) 0.37196(14) 0.76928(12) 0.0726(8) Uani 1 1 d . U . . .
O19W O 0.6134(2) 0.0009(2) 0.5572(3) 0.0440(14) Uani 1 1 d . U . . .
H19C H 0.6281 0.0014 0.5982 0.066 Uiso 1 1 d G . . . .
H19D H 0.6319 -0.0002 0.5370 0.066 Uiso 1 1 d G . . . .
O20W O 0.6525(4) 0.0035(7) 0.6949(6) 0.066(4) Uani 0.5 1 d . U . . .
O21W O 0.6525(4) 0.0059(7) 0.4588(7) 0.067(4) Uani 0.5 1 d . U . . .
O24W O 0.5000 0.4049(6) 0.7500 0.036(3) Uiso 0.5 2 d S TU 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'
Cl Cl 0.1484 0.1585 '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
Y2 Y1 Y3 137.58(13) . 2_656 ?
O1W Y1 Y2 168.3(4) . . ?
O1W Y1 Y3 30.8(3) . 2_656 ?
O1W Y1 O2 90.6(3) . 2_656 ?
O1W Y1 O2W 80.2(5) . . ?
O1W Y1 O3W 149.2(4) . . ?
O1W Y1 O10 91.6(3) . 5_666 ?
O1W Y1 O11W 65.0(4) . 2_656 ?
O2 Y1 Y2 90.25(18) 2_656 . ?
O2 Y1 Y3 96.74(17) 2_656 2_656 ?
O2 Y1 O2W 79.8(3) 2_656 . ?
O2 Y1 O3W 82.7(2) 2_656 . ?
O2 Y1 O11W 73.0(3) 2_656 2_656 ?
O2W Y1 Y2 111.4(4) . . ?
O2W Y1 Y3 111.0(4) . 2_656 ?
O2W Y1 O11W 134.9(4) . 2_656 ?
O3W Y1 Y2 42.3(2) . . ?
O3W Y1 Y3 179.5(2) . 2_656 ?
O3W Y1 O2W 69.0(4) . . ?
O3W Y1 O11W 139.0(3) . 2_656 ?
O10 Y1 Y2 91.88(18) 5_666 . ?
O10 Y1 Y3 96.31(17) 5_666 2_656 ?
O10 Y1 O2 158.1(3) 5_666 2_656 ?
O10 Y1 O2W 79.1(3) 5_666 . ?
O10 Y1 O3W 84.2(2) 5_666 . ?
O10 Y1 O11W 127.2(3) 5_666 2_656 ?
O11W Y1 Y2 104.2(2) 2_656 . ?
O11W Y1 Y3 40.6(2) 2_656 2_656 ?
Y1 Y2 Y1 133.90(15) . 2_656 ?
O1 Y2 Y1 95.48(14) 2_656 2_656 ?
O1 Y2 Y1 97.24(14) . 2_656 ?
O1 Y2 Y1 95.48(13) . . ?
O1 Y2 Y1 97.24(14) 2_656 . ?
O1 Y2 O1 147.1(2) 2_656 . ?
O1 Y2 O3W 83.7(2) 2_656 2_656 ?
O1 Y2 O3W 84.5(2) 2_656 . ?
O1 Y2 O3W 83.7(2) . . ?
O1 Y2 O3W 84.5(2) . 2_656 ?
O1 Y2 O4W 73.56(12) 2_656 . ?
O1 Y2 O4W 73.56(12) . . ?
O1 Y2 O5W 68.7(3) . . ?
O1 Y2 O5W 144.2(3) 2_656 . ?
O1 Y2 O5W 68.7(3) 2_656 2_656 ?
O1 Y2 O5W 144.2(3) . 2_656 ?
O3W Y2 Y1 178.2(3) 2_656 . ?
O3W Y2 Y1 44.4(3) . . ?
O3W Y2 Y1 178.2(3) . 2_656 ?
O3W Y2 Y1 44.4(3) 2_656 2_656 ?
O3W Y2 O3W 137.3(6) . 2_656 ?
O4W Y2 Y1 113.05(7) . 2_656 ?
O4W Y2 Y1 113.05(7) . . ?
O4W Y2 O3W 68.7(3) . 2_656 ?
O4W Y2 O3W 68.7(3) . . ?
O4W Y2 O5W 142.2(3) . 2_656 ?
O4W Y2 O5W 142.2(3) . . ?
O5W Y2 Y1 70.5(5) . 2_656 ?
O5W Y2 Y1 73.5(5) . . ?
O5W Y2 Y1 70.5(5) 2_656 . ?
O5W Y2 Y1 73.5(5) 2_656 2_656 ?
O5W Y2 O3W 104.9(5) 2_656 . ?
O5W Y2 O3W 108.6(5) 2_656 2_656 ?
O5W Y2 O3W 104.9(5) . 2_656 ?
O5W Y2 O3W 108.6(5) . . ?
O5W Y2 O5W 75.7(6) 2_656 . ?
Y6 Y3 Y1 155.59(10) 6_566 2_656 ?
O1W Y3 Y1 25.5(3) 2_656 2_656 ?
O1W Y3 Y6 178.1(3) 2_656 6_566 ?
O1W Y3 O3 82.7(3) 2_656 . ?
O1W Y3 O6W 65.0(3) 2_656 . ?
O1W Y3 O7W 137.2(4) 2_656 . ?
O1W Y3 O8W 136.9(4) 2_656 . ?
O1W Y3 O9 83.9(3) 2_656 6_566 ?
O1W Y3 O9W 138.4(4) 2_656 . ?
O1W Y3 O10W 71.8(5) 2_656 . ?
O1W Y3 O11W 70.5(4) 2_656 . ?
O3 Y3 Y1 92.13(13) . 2_656 ?
O3 Y3 Y6 95.50(14) . 6_566 ?
O3 Y3 O6W 69.66(19) . . ?
O3 Y3 O8W 73.3(4) . . ?
O3 Y3 O9W 135.8(3) . . ?
O3 Y3 O10W 137.3(3) . . ?
O3 Y3 O11W 72.5(3) . . ?
O6W Y3 Y1 90.6(2) . 2_656 ?
O6W Y3 Y6 113.8(2) . 6_566 ?
O6W Y3 O8W 132.8(4) . . ?
O7W Y3 Y1 162.7(2) . 2_656 ?
O7W Y3 Y6 41.7(2) . 6_566 ?
O7W Y3 O3 82.0(2) . . ?
O7W Y3 O6W 72.2(3) . . ?
O7W Y3 O8W 74.6(4) . . ?
O7W Y3 O9W 74.7(5) . . ?
O7W Y3 O10W 139.2(4) . . ?
O7W Y3 O11W 139.6(4) . . ?
O8W Y3 Y1 119.3(4) . 2_656 ?
O8W Y3 Y6 42.6(4) . 6_566 ?
O9 Y3 Y1 92.01(13) 6_566 2_656 ?
O9 Y3 Y6 97.15(14) 6_566 6_566 ?
O9 Y3 O3 139.24(19) 6_566 . ?
O9 Y3 O6W 69.8(2) 6_566 . ?
O9 Y3 O7W 82.3(2) 6_566 . ?
O9 Y3 O8W 136.6(4) 6_566 . ?
O9 Y3 O9W 74.1(4) 6_566 . ?
O9 Y3 O10W 72.2(3) 6_566 . ?
O9 Y3 O11W 136.8(3) 6_566 . ?
O9W Y3 Y1 119.4(4) . 2_656 ?
O9W Y3 Y6 43.5(4) . 6_566 ?
O9W Y3 O6W 133.4(5) . . ?
O9W Y3 O8W 64.7(5) . . ?
O9W Y3 O10W 68.0(5) . . ?
O9W Y3 O11W 102.5(6) . . ?
O10W Y3 Y1 51.8(4) . 2_656 ?
O10W Y3 Y6 110.0(4) . 6_566 ?
O10W Y3 O6W 124.3(4) . . ?
O10W Y3 O8W 102.8(5) . . ?
O11W Y3 Y1 51.2(4) . 2_656 ?
O11W Y3 Y6 109.5(4) . 6_566 ?
O11W Y3 O6W 124.0(4) . . ?
O11W Y3 O8W 68.4(5) . . ?
O11W Y3 O10W 67.0(4) . . ?
Y5 Y4 Y6 137.73(10) . 2_655 ?
O5 Y4 Y5 94.27(12) . . ?
O5 Y4 Y6 97.62(13) . 2_655 ?
O5 Y4 O12W 73.49(19) . . ?
O5 Y4 O13W 92.0(3) . . ?
O5 Y4 O15W 81.74(17) . . ?
O5 Y4 O21 72.3(3) . . ?
O5 Y4 O17W 122.7(4) . . ?
O5 Y4 O16W 80.4(3) . . ?
O7 Y4 Y5 93.53(12) 2_655 . ?
O7 Y4 Y6 98.35(13) 2_655 2_655 ?
O7 Y4 O5 146.36(19) 2_655 . ?
O7 Y4 O12W 74.0(2) 2_655 . ?
O7 Y4 O13W 88.2(3) 2_655 . ?
O7 Y4 O15W 81.21(17) 2_655 . ?
O7 Y4 O21 137.1(3) 2_655 . ?
O7 Y4 O17W 79.1(4) 2_655 . ?
O7 Y4 O16W 121.2(3) 2_655 . ?
O12W Y4 Y5 118.15(18) . . ?
O12W Y4 Y6 104.12(18) . 2_655 ?
O12W Y4 O21 127.9(3) . . ?
O13W Y4 Y5 166.0(3) . . ?
O13W Y4 Y6 28.5(3) . 2_655 ?
O13W Y4 O12W 75.7(3) . . ?
O13W Y4 O15W 149.3(3) . . ?
O13W Y4 O21 67.5(4) . . ?
O13W Y4 O17W 132.9(5) . . ?
O13W Y4 O16W 136.0(4) . . ?
O14W Y4 Y5 87.5(4) . . ?
O14W Y4 Y6 59.7(4) . 2_655 ?
O14W Y4 O5 143.4(3) . . ?
O14W Y4 O7 69.6(3) . 2_655 ?
O14W Y4 O12W 136.5(3) . . ?
O14W Y4 O13W 80.0(5) . . ?
O14W Y4 O15W 121.9(4) . . ?
O14W Y4 O21 71.6(4) . . ?
O14W Y4 O17W 53.0(5) . . ?
O14W Y4 O16W 81.1(4) . . ?
O15W Y4 Y5 44.40(16) . . ?
O15W Y4 Y6 177.86(17) . 2_655 ?
O15W Y4 O12W 73.7(2) . . ?
O15W Y4 O21 136.4(3) . . ?
O15W Y4 O17W 73.3(4) . . ?
O21 Y4 Y5 102.5(3) . . ?
O21 Y4 Y6 44.9(3) . 2_655 ?
O17W Y4 Y5 34.7(4) . . ?
O17W Y4 Y6 108.7(4) . 2_655 ?
O17W Y4 O12W 140.0(4) . . ?
O17W Y4 O21 91.9(5) . . ?
O16W Y4 Y5 33.9(3) . . ?
O16W Y4 Y6 109.3(3) . 2_655 ?
O16W Y4 O12W 139.8(3) . . ?
O16W Y4 O15W 72.7(3) . . ?
O16W Y4 O21 68.9(4) . . ?
Y4 Y5 Y4 134.06(12) . 2_655 ?
O6 Y5 Y4 93.62(12) 2_655 2_655 ?
O6 Y5 Y4 94.49(12) 2_655 . ?
O6 Y5 Y4 93.62(12) . . ?
O6 Y5 Y4 94.49(12) . 2_655 ?
O6 Y5 O6 159.1(3) . 2_655 ?
O6 Y5 O15W 86.83(17) . 2_655 ?
O6 Y5 O15W 86.26(17) . . ?
O6 Y5 O15W 86.83(17) 2_655 . ?
O6 Y5 O15W 86.26(17) 2_655 2_655 ?
O15W Y5 Y4 42.39(14) . . ?
O15W Y5 Y4 176.5(2) . 2_655 ?
O15W Y5 Y4 42.39(14) 2_655 2_655 ?
O15W Y5 Y4 176.4(2) 2_655 . ?
O15W Y5 O15W 141.2(3) 2_655 . ?
O18W Y5 Y4 112.97(6) . 2_655 ?
O18W Y5 Y4 112.97(6) . . ?
O18W Y5 O6 79.56(16) . 2_655 ?
O18W Y5 O6 79.56(16) . . ?
O18W Y5 O15W 70.58(17) . 2_655 ?
O18W Y5 O15W 70.58(17) . . ?
O17W Y5 Y4 99.3(4) . 2_655 ?
O17W Y5 Y4 41.5(4) 2_655 2_655 ?
O17W Y5 Y4 41.5(4) . . ?
O17W Y5 Y4 99.3(4) 2_655 . ?
O17W Y5 O6 124.1(4) 2_655 2_655 ?
O17W Y5 O6 124.1(4) . . ?
O17W Y5 O6 73.3(4) 2_655 . ?
O17W Y5 O6 73.3(4) . 2_655 ?
O17W Y5 O15W 77.5(4) . . ?
O17W Y5 O15W 135.8(4) . 2_655 ?
O17W Y5 O15W 135.8(4) 2_655 . ?
O17W Y5 O15W 77.5(4) 2_655 2_655 ?
O17W Y5 O18W 138.8(4) . . ?
O17W Y5 O18W 138.8(4) 2_655 . ?
O17W Y5 O17W 82.3(8) 2_655 . ?
O16W Y5 Y4 39.9(3) 2_655 2_655 ?
O16W Y5 Y4 39.9(3) . . ?
O16W Y5 Y4 100.7(4) . 2_655 ?
O16W Y5 Y4 100.7(4) 2_655 . ?
O16W Y5 O6 73.6(3) 2_655 2_655 ?
O16W Y5 O6 73.6(3) . . ?
O16W Y5 O6 123.5(4) 2_655 . ?
O16W Y5 O6 123.5(4) . 2_655 ?
O16W Y5 O15W 76.2(4) 2_655 2_655 ?
O16W Y5 O15W 76.2(4) . . ?
O16W Y5 O15W 137.3(4) 2_655 . ?
O16W Y5 O15W 137.3(4) . 2_655 ?
O16W Y5 O18W 138.2(3) . . ?
O16W Y5 O18W 138.2(3) 2_655 . ?
O16W Y5 O16W 83.6(7) . 2_655 ?
Y3 Y6 Y4 155.10(14) 6_565 2_655 ?
O4 Y6 Y3 97.67(17) 6_565 6_565 ?
O4 Y6 Y4 91.02(17) 6_565 2_655 ?
O4 Y6 O7W 85.1(2) 6_565 6_565 ?
O4 Y6 O8 143.3(3) 6_565 . ?
O4 Y6 O8W 74.3(4) 6_565 6_565 ?
O4 Y6 O9W 135.7(4) 6_565 6_565 ?
O4 Y6 O21 71.3(3) 6_565 2_655 ?
O4 Y6 O23W 71.5(3) 6_565 . ?
O7W Y6 Y3 39.59(19) 6_565 6_565 ?
O7W Y6 Y4 165.3(3) 6_565 2_655 ?
O7W Y6 O8W 72.8(4) 6_565 6_565 ?
O7W Y6 O9W 71.3(5) 6_565 6_565 ?
O7W Y6 O21 148.2(3) 6_565 2_655 ?
O7W Y6 O23W 66.5(4) 6_565 . ?
O8 Y6 Y3 96.09(17) . 6_565 ?
O8 Y6 Y4 90.56(16) . 2_655 ?
O8 Y6 O7W 84.2(2) . 6_565 ?
O8 Y6 O8W 134.4(4) . 6_565 ?
O8 Y6 O9W 72.3(4) . 6_565 ?
O8 Y6 O21 127.4(3) . 2_655 ?
O8 Y6 O23W 72.0(3) . . ?
O8W Y6 Y3 42.5(3) 6_565 6_565 ?
O8W Y6 Y4 119.8(4) 6_565 2_655 ?
O8W Y6 O9W 63.3(5) 6_565 6_565 ?
O8W Y6 O21 80.2(4) 6_565 2_655 ?
O8W Y6 O23W 128.0(5) 6_565 . ?
O9W Y6 Y3 41.5(3) 6_565 6_565 ?
O9W Y6 Y4 120.1(4) 6_565 2_655 ?
O9W Y6 O21 111.1(6) 6_565 2_655 ?
O9W Y6 O23W 126.4(6) 6_565 . ?
O13W Y6 Y3 171.5(3) 2_655 6_565 ?
O13W Y6 Y4 32.7(3) 2_655 2_655 ?
O13W Y6 O4 83.5(4) 2_655 6_565 ?
O13W Y6 O7W 132.6(4) 2_655 6_565 ?
O13W Y6 O8 78.3(4) 2_655 . ?
O13W Y6 O8W 145.0(5) 2_655 6_565 ?
O13W Y6 O9W 139.7(5) 2_655 6_565 ?
O13W Y6 O21 67.0(4) 2_655 2_655 ?
O13W Y6 O23W 66.2(4) 2_655 . ?
O21 Y6 Y3 121.4(3) 2_655 6_565 ?
O21 Y6 Y4 40.5(2) 2_655 2_655 ?
O21 Y6 O23W 122.2(4) 2_655 . ?
O23W Y6 Y3 106.1(3) . 6_565 ?
O23W Y6 Y4 98.8(3) . 2_655 ?
C6 O1 Y2 174.4(4) . . ?
Y1 O1W Y3 123.7(5) . 2_656 ?
C9 O2 Y1 164.4(5) . 2_656 ?
C15 O3 Y3 177.8(5) . . ?
Y2 O3W Y1 93.3(4) . . ?
C21 O4 Y6 174.4(5) . 6_566 ?
C1 O5 Y4 175.5(5) . . ?
C3 O6 Y5 164.3(5) . . ?
C12 O7 Y4 175.6(5) . 2_655 ?
Y3 O7W Y6 98.7(4) . 6_566 ?
C18 O8 Y6 173.5(5) . . ?
Y3 O8W Y6 94.9(6) . 6_566 ?
C24 O9 Y3 178.8(5) . 6_565 ?
Y3 O9W Y6 95.1(6) . 6_566 ?
C29 O10 Y1 165.2(5) . 5_666 ?
Y3 O11W Y1 88.2(4) . 2_656 ?
Y6 O13W Y4 118.8(5) 2_655 . ?
Y4 O15W Y5 93.2(2) . . ?
Y4 O21 Y6 94.6(4) . 2_655 ?
C4 N1 C01P 122.0(5) . 5_666 ?
C6 N1 C01P 123.2(5) . 5_666 ?
C6 N1 C4 112.9(5) . . ?
C6 N2 C5 112.5(4) . . ?
C6 N2 C7 123.1(5) . . ?
C7 N2 C5 122.5(5) . . ?
C7 N3 C10 122.6(5) . . ?
C9 N3 C7 122.2(5) . . ?
C9 N3 C10 111.8(5) . . ?
C9 N4 C11 111.8(5) . . ?
C9 N4 C14 120.9(5) . . ?
C14 N4 C11 121.1(5) . . ?
C15 N5 C14 121.8(5) . . ?
C15 N5 C16 112.4(5) . . ?
C16 N5 C14 120.8(5) . . ?
C15 N6 C17 110.8(5) . . ?
C15 N6 C20 122.2(5) . . ?
C20 N6 C17 121.6(5) . . ?
C20 N7 C22 120.5(5) . . ?
C21 N7 C20 121.6(5) . . ?
C21 N7 C22 110.6(5) . . ?
C21 N8 C23 112.3(5) . . ?
C21 N8 C26 121.6(5) . . ?
C26 N8 C23 120.4(5) . . ?
C1 N9 C26 122.3(5) . 5_666 ?
C1 N9 C27 111.3(5) . 5_666 ?
C26 N9 C27 122.1(5) 5_666 5_666 ?
C1 N10 C2 123.3(5) . . ?
C1 N10 C28 111.7(5) . 5_666 ?
C2 N10 C28 123.3(5) . 5_666 ?
C3 N11 C2 121.6(4) . . ?
C3 N11 C4 112.8(4) . . ?
C4 N11 C2 121.9(5) . . ?
C3 N12 C5 113.0(4) . . ?
C3 N12 C8 121.3(5) . . ?
C5 N12 C8 121.9(5) . . ?
C8 N13 C10 123.0(5) . . ?
C12 N13 C8 123.1(5) . . ?
C12 N13 C10 111.9(4) . . ?
C12 N14 C11 111.4(5) . . ?
C12 N14 C13 122.0(5) . . ?
C13 N14 C11 121.9(5) . . ?
C13 N15 C16 120.5(5) . . ?
C18 N15 C13 122.0(5) . . ?
C18 N15 C16 111.9(5) . . ?
C18 N16 C17 110.1(5) . . ?
C18 N16 C19 121.6(5) . . ?
C19 N16 C17 121.7(5) . . ?
C19 N17 C22 121.2(5) . . ?
C24 N17 C19 122.3(5) . . ?
C24 N17 C22 110.9(5) . . ?
C24 N18 C23 112.3(5) . . ?
C24 N18 C25 122.4(5) . . ?
C25 N18 C23 120.5(5) . . ?
C25 N19 C27 121.6(5) . . ?
C29 N19 C25 121.3(5) . . ?
C29 N19 C27 111.7(5) . . ?
C28 N20 C01P 122.2(5) . . ?
C29 N20 C01P 122.1(5) . . ?
C29 N20 C28 112.4(5) . . ?
O5 C1 N9 124.8(5) . . ?
O5 C1 N10 125.3(5) . . ?
N10 C1 N9 109.8(5) . . ?
N1 C01P N20 113.9(5) 5_666 . ?
N10 C2 N11 113.8(5) . . ?
O6 C3 N11 126.1(5) . . ?
O6 C3 N12 125.5(5) . . ?
N11 C3 N12 108.4(5) . . ?
N1 C4 C5 102.7(4) . . ?
N11 C4 N1 115.2(5) . . ?
N11 C4 C5 102.4(4) . . ?
N2 C5 C4 102.4(4) . . ?
N12 C5 N2 115.1(5) . . ?
N12 C5 C4 103.2(4) . . ?
O1 C6 N1 125.4(5) . . ?
O1 C6 N2 125.4(5) . . ?
N1 C6 N2 109.2(5) . . ?
N3 C7 N2 113.5(5) . . ?
N13 C8 N12 113.6(5) . . ?
O2 C9 N3 126.1(6) . . ?
O2 C9 N4 125.1(6) . . ?
N3 C9 N4 108.7(5) . . ?
N3 C10 N13 114.6(5) . . ?
N3 C10 C11 104.1(4) . . ?
N13 C10 C11 103.4(4) . . ?
N4 C11 C10 103.4(5) . . ?
N14 C11 N4 113.2(5) . . ?
N14 C11 C10 103.6(4) . . ?
O7 C12 N13 126.2(5) . . ?
O7 C12 N14 124.4(5) . . ?
N13 C12 N14 109.3(5) . . ?
N14 C13 N15 112.9(5) . . ?
N4 C14 N5 112.4(5) . . ?
O3 C15 N5 126.9(6) . . ?
O3 C15 N6 124.3(6) . . ?
N5 C15 N6 108.8(5) . . ?
N5 C16 N15 114.2(5) . . ?
N5 C16 C17 103.0(5) . . ?
N15 C16 C17 103.2(4) . . ?
N6 C17 N16 113.7(5) . . ?
N6 C17 C16 104.4(5) . . ?
N16 C17 C16 104.7(4) . . ?
O8 C18 N15 126.6(5) . . ?
O8 C18 N16 123.6(5) . . ?
N15 C18 N16 109.8(5) . . ?
N16 C19 N17 112.9(6) . . ?
N7 C20 N6 113.5(5) . . ?
O4 C21 N7 124.2(6) . . ?
O4 C21 N8 126.4(6) . . ?
N8 C21 N7 109.4(5) . . ?
N7 C22 C23 104.1(4) . . ?
N17 C22 N7 113.5(5) . . ?
N17 C22 C23 103.8(4) . . ?
N8 C23 N18 114.7(5) . . ?
N8 C23 C22 103.2(5) . . ?
N18 C23 C22 102.9(5) . . ?
O9 C24 N17 124.0(6) . . ?
O9 C24 N18 126.4(5) . . ?
N18 C24 N17 109.6(5) . . ?
N18 C25 N19 113.5(5) . . ?
N9 C26 N8 112.9(5) 5_666 . ?
N9 C27 C28 103.3(4) 5_666 . ?
N19 C27 N9 113.3(5) . 5_666 ?
N19 C27 C28 103.4(4) . . ?
N10 C28 C27 103.6(4) 5_666 . ?
N20 C28 N10 115.1(5) . 5_666 ?
N20 C28 C27 103.5(4) . . ?
O10 C29 N19 124.8(6) . . ?
O10 C29 N20 126.5(6) . . ?
N20 C29 N19 108.7(5) . . ?
Y5 O17W Y4 103.8(6) . . ?
Y5 O16W Y4 106.3(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 Y2 3.526(4) . ?
Y1 Y3 3.748(4) 2_656 ?
Y1 O1W 1.940(11) . ?
Y1 O2 2.336(6) 2_656 ?
Y1 O2W 2.473(12) . ?
Y1 O3W 2.471(13) . ?
Y1 O10 2.329(6) 5_666 ?
Y1 O11W 2.923(15) 2_656 ?
Y2 Y1 3.526(4) 2_656 ?
Y2 O1 2.288(4) 2_656 ?
Y2 O1 2.288(4) . ?
Y2 O3W 2.379(8) 2_656 ?
Y2 O3W 2.379(8) . ?
Y2 O4W 2.290(9) . ?
Y2 O5W 2.292(13) . ?
Y2 O5W 2.292(13) 2_656 ?
Y3 Y1 3.748(4) 2_656 ?
Y3 Y6 3.639(5) 6_566 ?
Y3 O1W 2.307(10) 2_656 ?
Y3 O3 2.350(5) . ?
Y3 O6W 2.448(7) . ?
Y3 O7W 2.346(7) . ?
Y3 O8W 2.469(14) . ?
Y3 O9 2.339(4) 6_566 ?
Y3 O9W 2.420(14) . ?
Y3 O10W 2.442(11) . ?
Y3 O11W 2.439(11) . ?
Y4 Y5 3.5174(19) . ?
Y4 Y6 3.750(4) 2_655 ?
Y4 O5 2.299(4) . ?
Y4 O7 2.293(4) 2_655 ?
Y4 O12W 2.406(6) . ?
Y4 O13W 2.310(9) . ?
Y4 O14W 2.281(10) . ?
Y4 O15W 2.375(6) . ?
Y4 O21 2.442(11) . ?
Y4 O17W 2.402(14) . ?
Y4 O16W 2.349(12) . ?
Y5 Y4 3.5175(19) 2_655 ?
Y5 O6 2.370(4) 2_655 ?
Y5 O6 2.370(4) . ?
Y5 O15W 2.465(6) 2_655 ?
Y5 O15W 2.465(6) . ?
Y5 O18W 2.208(8) . ?
Y5 O17W 2.061(15) . ?
Y5 O17W 2.061(15) 2_655 ?
Y5 O16W 2.042(13) . ?
Y5 O16W 2.042(13) 2_655 ?
Y6 Y3 3.639(5) 6_565 ?
Y6 Y4 3.750(4) 2_655 ?
Y6 O4 2.356(6) 6_565 ?
Y6 O7W 2.447(10) 6_565 ?
Y6 O8 2.403(6) . ?
Y6 O8W 2.472(16) 6_565 ?
Y6 O9W 2.514(15) 6_565 ?
Y6 O13W 2.044(11) 2_655 ?
Y6 O21 2.655(14) 2_655 ?
Y6 O23W 2.691(12) . ?
O1 C6 1.226(7) . ?
O1W Y3 2.307(10) 2_656 ?
O2 Y1 2.336(6) 2_656 ?
O2 C9 1.221(8) . ?
O3 C15 1.228(8) . ?
O4 Y6 2.356(6) 6_566 ?
O4 C21 1.235(8) . ?
O5 C1 1.234(8) . ?
O6 C3 1.218(7) . ?
O7 Y4 2.293(4) 2_655 ?
O7 C12 1.234(7) . ?
O7W Y6 2.448(10) 6_566 ?
O8 C18 1.236(7) . ?
O8W Y6 2.472(16) 6_566 ?
O9 Y3 2.339(4) 6_565 ?
O9 C24 1.236(7) . ?
O9W Y6 2.514(15) 6_566 ?
O10 Y1 2.329(6) 5_666 ?
O10 C29 1.221(8) . ?
O11W Y1 2.923(15) 2_656 ?
O13W Y6 2.044(11) 2_655 ?
O21 Y6 2.655(14) 2_655 ?
N1 C01P 1.439(7) 5_666 ?
N1 C4 1.438(7) . ?
N1 C6 1.352(7) . ?
N2 C5 1.445(7) . ?
N2 C6 1.360(8) . ?
N2 C7 1.440(7) . ?
N3 C7 1.436(7) . ?
N3 C9 1.368(8) . ?
N3 C10 1.448(8) . ?
N4 C9 1.383(8) . ?
N4 C11 1.448(8) . ?
N4 C14 1.447(7) . ?
N5 C14 1.451(8) . ?
N5 C15 1.352(8) . ?
N5 C16 1.446(8) . ?
N6 C15 1.381(8) . ?
N6 C17 1.442(8) . ?
N6 C20 1.434(8) . ?
N7 C20 1.422(8) . ?
N7 C21 1.381(8) . ?
N7 C22 1.457(8) . ?
N8 C21 1.358(8) . ?
N8 C23 1.451(8) . ?
N8 C26 1.445(8) . ?
N9 C1 1.367(8) . ?
N9 C26 1.435(7) 5_666 ?
N9 C27 1.455(7) 5_666 ?
N10 C1 1.355(7) . ?
N10 C2 1.433(7) . ?
N10 C28 1.450(7) 5_666 ?
N11 C2 1.446(7) . ?
N11 C3 1.364(7) . ?
N11 C4 1.439(7) . ?
N12 C3 1.369(7) . ?
N12 C5 1.420(7) . ?
N12 C8 1.455(7) . ?
N13 C8 1.436(7) . ?
N13 C10 1.454(7) . ?
N13 C12 1.349(8) . ?
N14 C11 1.445(7) . ?
N14 C12 1.377(7) . ?
N14 C13 1.435(8) . ?
N15 C13 1.440(8) . ?
N15 C16 1.462(7) . ?
N15 C18 1.352(8) . ?
N16 C17 1.457(7) . ?
N16 C18 1.386(8) . ?
N16 C19 1.432(8) . ?
N17 C19 1.438(8) . ?
N17 C22 1.453(7) . ?
N17 C24 1.374(8) . ?
N18 C23 1.454(7) . ?
N18 C24 1.344(8) . ?
N18 C25 1.439(8) . ?
N19 C25 1.441(8) . ?
N19 C27 1.450(7) . ?
N19 C29 1.380(8) . ?
N20 C01P 1.448(7) . ?
N20 C28 1.445(7) . ?
N20 C29 1.361(8) . ?
C01P N1 1.439(7) 5_666 ?
C4 C5 1.584(8) . ?
C10 C11 1.547(7) . ?
C16 C17 1.537(8) . ?
C22 C23 1.550(8) . ?
C26 N9 1.435(7) 5_666 ?
C27 N9 1.455(7) 5_666 ?
C27 C28 1.552(7) . ?
C28 N10 1.450(7) 5_666 ?
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 0.000 0.000 -0.543 1289.2 403.4 ?
2 0.117 0.503 0.309 76.5 3.8 ?
3 0.117 0.497 0.809 76.5 2.5 ?
4 0.205 0.487 0.605 22.9 4.7 ?
5 0.205 0.513 0.105 22.9 4.7 ?
6 0.295 0.013 0.395 22.9 5.0 ?
7 0.295 -0.013 0.895 22.9 5.1 ?
8 0.383 0.003 0.191 76.5 3.8 ?
9 0.383 -0.003 0.691 76.5 2.6 ?
10 0.500 0.500 -0.565 1289.2 403.4 ?
11 0.617 0.003 0.309 76.5 3.8 ?
12 0.617 -0.003 0.809 76.5 2.5 ?
13 0.705 0.013 0.105 22.9 4.7 ?
14 0.705 0.987 0.605 22.9 4.7 ?
15 0.795 0.487 0.895 22.9 5.1 ?
16 0.795 0.513 0.395 22.9 5.0 ?
17 0.883 0.503 0.191 76.5 3.8 ?
18 0.883 0.497 0.691 76.5 2.6 ?
