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#$Date: 2023-06-05 07:07:33 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568764.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_1568764
loop_
_publ_author_name
'Zhong, Yulong'
'Sobiech, Thomas A.'
'Kauffmann, Brice'
'Song, Bo'
'Li, Xiaopeng'
'Ferrand, Yann'
'Huc, Ivan'
'Gong, Bing'
_publ_section_title
;
 High-affinity single and double helical pseudofoldaxanes with cationic
 guests.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4759
_journal_page_last               4768
_journal_paper_doi               10.1039/d3sc00524k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'7(F6 P), 2(C183 H139 N16 O60), 2(C24 H8 N2), 2(C17 H8 N2), 6(O)'
_chemical_formula_sum            'C448 H312 F42 N40 O126 P7'
_chemical_formula_weight         9286.15
_chemical_properties_physical    Air-sensitive
_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_date             2021-08-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.464(2)
_cell_length_b                   37.476(2)
_cell_length_c                   43.380(2)
_cell_measurement_reflns_used    14755
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      37.6930
_cell_measurement_theta_min      1.8110
_cell_volume                     66431(6)
_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)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  Eiger1M
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Osmic Varimax HF'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            130917
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        44.602
_diffrn_reflns_theta_max         44.602
_diffrn_reflns_theta_min         1.802
_diffrn_source                   'Rigaku rotating anode FRX'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_description       needle
_exptl_crystal_F_000             19084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0000000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2894
_refine_ls_number_reflns         25468
_refine_ls_number_restraints     11840
_refine_ls_restrained_S_all      1.546
_refine_ls_R_factor_all          0.2999
_refine_ls_R_factor_gt           0.2210
_refine_ls_shift/su_max          2.283
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5107
_refine_ls_wR_factor_ref         0.5612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9754
_reflns_number_total             25468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00524k2.cif
_cod_data_source_block           16m2para_sq
_cod_depositor_comments
'Adding full bibliography for 1568763--1568764.cif.'
_cod_original_cell_volume        66430(6)
_cod_database_code               1568764
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C1_1-C2_1 = C4_1-C5_1 = C5_1-C6_1
 1.37 with sigma of 0.02
 C1_1-C6_1
 1.38 with sigma of 0.02
 C2_1-C3_1 = C3_1-C4_1
 1.36 with sigma of 0.02
 C1_2-C2_2 = C4_2-C5_2 = C5_2-C6_2
 1.37 with sigma of 0.02
 C1_2-C6_2
 1.38 with sigma of 0.02
 C2_2-C3_2 = C3_2-C4_2
 1.36 with sigma of 0.02
 C1_3-C2_3 = C4_3-C5_3 = C5_3-C6_3
 1.37 with sigma of 0.02
 C1_3-C6_3
 1.38 with sigma of 0.02
 C2_3-C3_3 = C3_3-C4_3
 1.36 with sigma of 0.02
 C1_4-C2_4 = C4_4-C5_4 = C5_4-C6_4
 1.37 with sigma of 0.02
 C1_4-C6_4
 1.38 with sigma of 0.02
 C2_4-C3_4 = C3_4-C4_4
 1.36 with sigma of 0.02
 C1_5-C2_5 = C4_5-C5_5 = C5_5-C6_5
 1.37 with sigma of 0.02
 C1_5-C6_5
 1.38 with sigma of 0.02
 C2_5-C3_5 = C3_5-C4_5
 1.36 with sigma of 0.02
 C1_6-C2_6 = C4_6-C5_6 = C5_6-C6_6
 1.37 with sigma of 0.02
 C1_6-C6_6
 1.38 with sigma of 0.02
 C2_6-C3_6 = C3_6-C4_6
 1.36 with sigma of 0.02
 C1_7-C2_7 = C4_7-C5_7 = C5_7-C6_7
 1.37 with sigma of 0.02
 C1_7-C6_7
 1.38 with sigma of 0.02
 C2_7-C3_7 = C3_7-C4_7
 1.36 with sigma of 0.02
 C1_8-C2_8 = C4_8-C5_8 = C5_8-C6_8
 1.37 with sigma of 0.02
 C1_8-C6_8
 1.38 with sigma of 0.02
 C2_8-C3_8 = C3_8-C4_8
 1.36 with sigma of 0.02
 C1_9-C2_9 = C4_9-C5_9 = C5_9-C6_9
 1.37 with sigma of 0.02
 C1_9-C6_9
 1.38 with sigma of 0.02
 C2_9-C3_9 = C3_9-C4_9
 1.36 with sigma of 0.02
 C1_10-C2_10 = C4_10-C5_10 = C5_10-C6_10
 1.37 with sigma of 0.02
 C1_10-C6_10
 1.38 with sigma of 0.02
 C2_10-C3_10 = C3_10-C4_10
 1.36 with sigma of 0.02
 C1_11-C2_11 = C4_11-C5_11 = C5_11-C6_11
 1.37 with sigma of 0.02
 C1_11-C6_11
 1.38 with sigma of 0.02
 C2_11-C3_11 = C3_11-C4_11
 1.36 with sigma of 0.02
 C1_12-C2_12 = C4_12-C5_12 = C5_12-C6_12
 1.37 with sigma of 0.02
 C1_12-C6_12
 1.38 with sigma of 0.02
 C2_12-C3_12 = C3_12-C4_12
 1.36 with sigma of 0.02
 C1_13-C2_13 = C4_13-C5_13 = C5_13-C6_13
 1.37 with sigma of 0.02
 C1_13-C6_13
 1.38 with sigma of 0.02
 C2_13-C3_13 = C3_13-C4_13
 1.36 with sigma of 0.02
 C1_14-C2_14 = C4_14-C5_14 = C5_14-C6_14
 1.37 with sigma of 0.02
 C1_14-C6_14
 1.38 with sigma of 0.02
 C2_14-C3_14 = C3_14-C4_14
 1.36 with sigma of 0.02
 C1_15-C2_15 = C4_15-C5_15 = C5_15-C6_15
 1.37 with sigma of 0.02
 C1_15-C6_15
 1.38 with sigma of 0.02
 C2_15-C3_15 = C3_15-C4_15
 1.36 with sigma of 0.02
 C1_16-C2_16 = C4_16-C5_16 = C5_16-C6_16
 1.37 with sigma of 0.02
 C1_16-C6_16
 1.38 with sigma of 0.02
 C2_16-C3_16 = C3_16-C4_16
 1.36 with sigma of 0.02
 C1_17-C2_17 = C4_17-C5_17 = C5_17-C6_17
 1.37 with sigma of 0.02
 C1_17-C6_17
 1.38 with sigma of 0.02
 C2_17-C3_17 = C3_17-C4_17
 1.36 with sigma of 0.02
 N1_18-C1_18 = N1_18-C5_18
 1.33 with sigma of 0.02
 C1_21-C2_21 = C4_21-C5_21
 1.38 with sigma of 0.02
 C2_21-C3_21 = C3_21-C4_21
 1.37 with sigma of 0.02
 C1_18-C2_18 = C4_18-C5_18
 1.38 with sigma of 0.02
 C2_18-C3_18 = C3_18-C4_18
 1.37 with sigma of 0.02
 N1_19-C1_19 = N1_19-C5_19
 1.33 with sigma of 0.02
 C1_19-C2_19 = C4_19-C5_19
 1.38 with sigma of 0.02
 C2_19-C3_19 = C3_19-C4_19
 1.37 with sigma of 0.02
 N1_21-C1_21 = N1_21-C5_21
 1.33 with sigma of 0.02
 C1_20-C2_20 = C4_20-C5_20
 1.38 with sigma of 0.02
 N1_20-C1_20 = N1_20-C5_20
 1.33 with sigma of 0.02
 C2_20-C3_20 = C3_20-C4_20
 1.37 with sigma of 0.02
 C4-C122 = C130-C122 = C163-C130 = C253-C163 = C253-C207 = C207-C182 = C182-C070
 1.54 with sigma of 0.02
 C3-C257
 1.54 with sigma of 0.02
 O061-C287
 1.45 with sigma of 0.02
 O208-C3
 1.45 with sigma of 0.02
 C259-C1
 1.54 with sigma of 0.02
 C7-C166 = C303-C166
 1.54 with sigma of 0.02
 C7-C160 = C7-C179
 1.54 with sigma of 0.02
 O202-C8 = O202-C293
 1.45 with sigma of 0.02
 C293-C26
 1.54 with sigma of 0.02
 O204-C1_13
 1.45 with sigma of 0.02
 O037-C195
 1.45 with sigma of 0.02
 C83-C19
 1.54 with sigma of 0.02
 O062-C3_14
 1.45 with sigma of 0.02
 C19-C20
 1.54 with sigma of 0.02
 C31-C12
 1.54 with sigma of 0.02
 C20-C233
 1.54 with sigma of 0.02
 O062-C12
 1.45 with sigma of 0.02
 C11-C111
 1.54 with sigma of 0.02
 O271-C286
 1.54 with sigma of 0.02
 C296-C104
 1.54 with sigma of 0.02
 C286-C277
 1.54 with sigma of 0.02
 C104-C11
 1.54 with sigma of 0.02
 C183-O013
 1.54 with sigma of 0.02
 C36-C173
 1.54 with sigma of 0.02
 O14-C295 = C295-C123 = C157-C123
 1.54 with sigma of 0.02
 O013-C16
 2.8 with sigma of 0.02
 C183-C16
 1.54 with sigma of 0.02
 C83-C15
 1.54 with sigma of 0.02
 C1_11-C3_11 = C3_11-C5_11 = C4_11-C6_11
 2.37 with sigma of 0.04
 C1_16-C5_16
 2.38 with sigma of 0.04
 C1_8-C5_8
 2.38 with sigma of 0.04
 C2_13-C4_13
 2.36 with sigma of 0.04
 C1_7-C3_7 = C3_7-C5_7 = C4_7-C6_7
 2.37 with sigma of 0.04
 C2_9-C4_9
 2.36 with sigma of 0.04
 C1_12-C5_12
 2.38 with sigma of 0.04
 C1_15-C3_15 = C3_15-C5_15 = C4_15-C6_15
 2.37 with sigma of 0.04
 C2_17-C4_17
 2.36 with sigma of 0.04
 C1_6-C5_6
 2.38 with sigma of 0.04
 C2_7-C4_7
 2.36 with sigma of 0.04
 C1_9-C3_9 = C3_9-C5_9 = C4_9-C6_9
 2.37 with sigma of 0.04
 C1_10-C5_10
 2.38 with sigma of 0.04
 C2_11-C4_11
 2.36 with sigma of 0.04
 C1_13-C3_13 = C3_13-C5_13 = C4_13-C6_13
 2.37 with sigma of 0.04
 C1_14-C5_14
 2.38 with sigma of 0.04
 C2_15-C4_15
 2.36 with sigma of 0.04
 C1_17-C3_17 = C3_17-C5_17 = C4_17-C6_17
 2.37 with sigma of 0.04
 C2_6-C4_6
 2.36 with sigma of 0.04
 C1_7-C5_7
 2.38 with sigma of 0.04
 C1_8-C3_8 = C3_8-C5_8 = C4_8-C6_8
 2.37 with sigma of 0.04
 C2_8-C4_8
 2.36 with sigma of 0.04
 C1_9-C5_9
 2.38 with sigma of 0.04
 C1_10-C3_10 = C3_10-C5_10 = C4_10-C6_10
 2.37 with sigma of 0.04
 C2_10-C4_10
 2.36 with sigma of 0.04
 C1_11-C5_11
 2.38 with sigma of 0.04
 C1_12-C3_12 = C3_12-C5_12 = C4_12-C6_12
 2.37 with sigma of 0.04
 C2_12-C4_12
 2.36 with sigma of 0.04
 C1_13-C5_13
 2.38 with sigma of 0.04
 C1_14-C3_14 = C3_14-C5_14 = C4_14-C6_14
 2.37 with sigma of 0.04
 C2_14-C4_14
 2.36 with sigma of 0.04
 C1_15-C5_15
 2.38 with sigma of 0.04
 C1_16-C3_16 = C3_16-C5_16 = C4_16-C6_16
 2.37 with sigma of 0.04
 C2_16-C4_16
 2.36 with sigma of 0.04
 C1_17-C5_17
 2.38 with sigma of 0.04
 C1_1-C3_1 = C3_1-C5_1 = C4_1-C6_1
 2.37 with sigma of 0.04
 C1_1-C5_1
 2.38 with sigma of 0.04
 C2_1-C4_1
 2.36 with sigma of 0.04
 C1_2-C3_2 = C3_2-C5_2 = C4_2-C6_2
 2.37 with sigma of 0.04
 C1_2-C5_2
 2.38 with sigma of 0.04
 C2_2-C4_2
 2.36 with sigma of 0.04
 C1_3-C3_3 = C3_3-C5_3 = C4_3-C6_3
 2.37 with sigma of 0.04
 C1_3-C5_3
 2.38 with sigma of 0.04
 C2_3-C4_3
 2.36 with sigma of 0.04
 C1_4-C3_4 = C3_4-C5_4 = C4_4-C6_4
 2.37 with sigma of 0.04
 C1_4-C5_4
 2.38 with sigma of 0.04
 C2_4-C4_4
 2.36 with sigma of 0.04
 C1_5-C3_5 = C3_5-C5_5 = C4_5-C6_5
 2.37 with sigma of 0.04
 C1_5-C5_5
 2.38 with sigma of 0.04
 C2_5-C4_5
 2.36 with sigma of 0.04
 C1_6-C3_6 = C3_6-C5_6 = C4_6-C6_6
 2.37 with sigma of 0.04
 C2_19-C4_19
 2.35 with sigma of 0.04
 C2_18-C4_18
 2.35 with sigma of 0.04
 C3_19-C5_19
 2.37 with sigma of 0.04
 N1_21-C2_21
 2.4 with sigma of 0.04
 N1_21-C4_21
 2.39 with sigma of 0.04
 C1_21-C3_21
 2.36 with sigma of 0.04
 C2_21-C4_21
 2.35 with sigma of 0.04
 C3_21-C5_21
 2.37 with sigma of 0.04
 N1_18-C4_18
 2.39 with sigma of 0.04
 N1_19-C2_19
 2.4 with sigma of 0.04
 N1_18-C2_18
 2.4 with sigma of 0.04
 C1_18-C3_18
 2.36 with sigma of 0.04
 C3_18-C5_18
 2.37 with sigma of 0.04
 N1_19-C4_19
 2.39 with sigma of 0.04
 C1_19-C3_19
 2.36 with sigma of 0.04
 C2_20-C4_20
 2.35 with sigma of 0.04
 N1_20-C2_20
 2.4 with sigma of 0.04
 N1_20-C4_20
 2.39 with sigma of 0.04
 C1_20-C3_20
 2.36 with sigma of 0.04
 C3_20-C5_20
 2.37 with sigma of 0.04
2. Restrained planarity
 with sigma of 0.1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
4. Rigid body (RIGU) restrains
 C1_15, C2_15, C3_15, C4_15, C5_15, C6_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C2_11, C3_11, C4_11, C5_11, C6_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_9, C2_9, C3_9, C4_9, C5_9, C6_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_13, C2_13, C3_13, C4_13, C5_13, C6_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_10, C2_10, C3_10, C4_10, C5_10, C6_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_12, C2_12, C3_12, C4_12, C5_12, C6_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_14, C2_14, C3_14, C4_14, C5_14, C6_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_16, C2_16, C3_16, C4_16, C5_16, C6_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_19, C1_19, C2_19, C3_19, C4_19, C5_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_18, C1_18, C2_18, C3_18, C4_18, C5_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_21, C1_21, C2_21, C3_21, C4_21, C5_21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_20, C1_20, C2_20, C3_20, C4_20, C5_20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C293, O202, C8, C26, C142, O007
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C157, C295, C212
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C83, C233, C160, C7, C179, C166, C303, O197
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C122, C163, C130
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C122, C163, C130, C253, C207
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F121, F102, F224, F153, F169, F217, P004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C157, C295, O14, C212, O009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C183, O013
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C252(H252), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C086(H08A,H08B), C140(H14A,H14B), C154(H15A,H15B), C223(H22A,H22B), C232(H23A,
 H23B), C244(H24A,H24B), C303(H30A,H30B), C166(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 N017(H017), N022(H022), N024(H024), N026(H026), N027(H027), N028(H028),
 N031(H031), N041(H041), N050(H050), N064(H064), N085(H085), N113(H113),
 N117(H117), N130(H130), N288(H288), N8(H8), C1(H1), C5(H5), C2(H2), C6(H6),
 C3(H3), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1),
  C4(H4), C6(H6), C3(H3), C6(H6), C3(H3), C5(H5), C2(H2), C5(H5), C2(H2),
 C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2),
  C5(H5), C2(H2), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5), C2(H2), C4(H4),
 C1(H1), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5),
  C2(H2)
5.d Idealised Me refined as rotating group:
 C087(H08C,H08D,H08E), C110(H11A,H11B,H11C), C187(H18A,H18B,H18C), C191(H19A,
 H19B,H19C), C199(H19D,H19E,H19F), C214(H21A,H21B,H21C), C228(H22C,H22D,H22E),
 C235(H23C,H23D,H23E), C251(H25A,H25B,H25C), C260(H26A,H26B,H26C), C261(H26D,
 H26E,H26F), C264(H26G,H26H,H26I), C272(H27A,H27B,H27C), C274(H27D,H27E,H27F),
 C284(H28A,H28B,H28C), C289(H28D,H28E,H28F), C43(H43A,H43B,H43C), C113(H11D,
 H11E,H11F), C84(H84A,H84B,H84C), C2(H2A,H2B,H2C), C46(H46A,H46B,H46C),
 C160(H16C,H16D,H16E), C179(H17A,H17B,H17C)
;
_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, -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
P001 P 0.8878(3) 0.5829(4) 0.0657(2) 0.254(3) Uani 1 1 d . . . . .
O002 O 0.9577(2) 0.6008(3) -0.0572(3) 0.183(4) Uani 1 1 d . . . . .
O003 O 0.8877(4) 0.6819(3) -0.0846(3) 0.195(4) Uani 1 1 d . . . . .
P004 P 0.8107(4) 0.7753(5) 0.1965(3) 0.358(6) Uani 1 1 d . . . . .
P005 P 1.000000 0.6285(6) -0.250000 0.354(9) Uani 1 2 d S T P . .
O006 O 1.0318(3) 0.5967(4) 0.0288(3) 0.196(5) Uani 1 1 d . . . . .
O007 O 1.1177(3) 0.5225(4) 0.0822(3) 0.220(5) Uani 1 1 d . . . . .
O008 O 1.0689(3) 0.4960(4) 0.0171(3) 0.187(4) Uani 1 1 d . . . . .
O009 O 0.8834(4) 0.7576(4) -0.1636(3) 0.246(5) Uani 1 1 d . . . . .
O010 O 0.9547(4) 0.7447(5) -0.0833(3) 0.237(8) Uani 1 1 d . . . . .
O011 O 1.0302(3) 0.6661(4) -0.0665(3) 0.201(5) Uani 1 1 d . . . . .
O013 O 0.8422(3) 0.6059(4) -0.1686(3) 0.242(5) Uani 1 1 d D . . . .
O014 O 0.9967(4) 0.5935(4) -0.1385(3) 0.231(5) Uani 1 1 d . . . . .
O015 O 0.9935(3) 0.4838(5) -0.0790(3) 0.195(4) Uani 1 1 d . . . . .
O016 O 1.0555(4) 0.6699(4) 0.1085(3) 0.196(5) Uani 1 1 d . . . . .
N017 N 1.1754(7) 0.7248(10) 0.1442(6) 0.304(17) Uani 1 1 d . . . . .
H017 H 1.190307 0.712771 0.156029 0.365 Uiso 1 1 calc R U . . .
O018 O 0.8583(4) 0.9120(4) -0.0485(3) 0.226(5) Uani 1 1 d . . . . .
F020 F 0.8665(3) 0.5884(4) 0.0319(3) 0.267(5) Uani 1 1 d . . . . .
P021 P 1.2254(7) 0.5161(6) 0.1771(7) 0.462(16) Uani 1 1 d . . . . .
N022 N 1.0720(4) 0.5558(4) 0.0471(4) 0.181(5) Uani 1 1 d . . . . .
H022 H 1.080886 0.536215 0.042554 0.217 Uiso 1 1 calc R U . . .
O023 O 0.9276(5) 0.8288(4) -0.0279(4) 0.258(8) Uani 1 1 d . . . . .
N024 N 0.8866(4) 0.8530(4) -0.0650(4) 0.193(5) Uani 1 1 d . . . . .
H024 H 0.872265 0.869743 -0.069050 0.232 Uiso 1 1 calc R U . . .
O025 O 0.9308(4) 0.5272(5) -0.1265(3) 0.235(6) Uani 1 1 d . . . . .
N026 N 0.9700(4) 0.5468(5) -0.0739(3) 0.186(5) Uani 1 1 d . . . . .
H026 H 0.964844 0.531555 -0.088751 0.223 Uiso 1 1 calc R U . . .
N027 N 1.0360(6) 0.6094(6) -0.0828(4) 0.206(9) Uani 1 1 d . . . . .
H027 H 1.027955 0.594385 -0.096998 0.247 Uiso 1 1 calc R U . . .
N028 N 0.8246(4) 0.7893(4) -0.0586(5) 0.220(6) Uani 1 1 d . . . . .
H028 H 0.813578 0.808780 -0.060613 0.264 Uiso 1 1 calc R U . . .
O029 O 0.9597(3) 0.8478(5) 0.0670(3) 0.221(5) Uani 1 1 d . . . . .
O030 O 0.9362(4) 0.4515(7) -0.1743(4) 0.230(6) Uani 1 1 d . . . . .
N031 N 0.9297(4) 0.7221(6) -0.1310(4) 0.226(7) Uani 1 1 d . . . . .
H031 H 0.914065 0.726242 -0.146366 0.271 Uiso 1 1 calc R U . . .
O033 O 0.8372(5) 0.8569(5) -0.1169(4) 0.284(7) Uani 1 1 d . . . . .
O036 O 1.0322(4) 0.7829(4) 0.1207(4) 0.246(6) Uani 1 1 d . . . . .
O037 O 0.9744(4) 1.0113(4) 0.0609(3) 0.254(6) Uani 1 1 d D . . . .
O038 O 0.9013(4) 0.9576(4) 0.0560(3) 0.242(6) Uani 1 1 d . . . . .
O040 O 1.0958(4) 0.7380(5) -0.0702(4) 0.259(7) Uani 1 1 d . . . . .
N041 N 1.0423(4) 0.8223(6) 0.1604(4) 0.230(7) Uani 1 1 d . . . . .
H041 H 1.055010 0.826361 0.177901 0.275 Uiso 1 1 calc R U . . .
O043 O 1.1327(4) 0.6156(4) 0.1602(4) 0.228(5) Uani 1 1 d . . . . .
O044 O 1.0404(4) 0.8746(4) 0.1968(4) 0.234(5) Uani 1 1 d . . . . .
O045 O 1.0871(3) 0.8024(5) 0.2056(4) 0.263(6) Uani 1 1 d . . . . .
C046 C 0.9535(7) 0.5752(8) -0.0761(6) 0.205(11) Uani 1 1 d . . . . .
O047 O 0.8375(3) 0.8178(4) -0.0156(5) 0.216(5) Uani 1 1 d . . . . .
N050 N 1.1002(4) 0.6735(5) 0.1489(4) 0.216(6) Uani 1 1 d . . . . .
H050 H 1.117347 0.662261 0.157811 0.259 Uiso 1 1 calc R U . . .
O051 O 1.0596(3) 0.5472(5) -0.0946(3) 0.217(5) Uani 1 1 d . . . . .
O052 O 1.1877(5) 0.5775(6) 0.0680(4) 0.264(7) Uani 1 1 d . . . . .
O058 O 0.8654(7) 0.7646(8) -0.0195(7) 0.297(14) Uani 1 1 d . U . . .
O061 O 1.2113(5) 0.7409(7) 0.1951(5) 0.365(12) Uani 1 1 d D . . . .
O062 O 0.9286(4) 0.9785(4) -0.0462(4) 0.282(7) Uiso 1 1 d D . . . .
N064 N 0.9965(5) 0.7920(7) -0.1401(5) 0.260(8) Uani 1 1 d . . . . .
H064 H 0.980865 0.794686 -0.155716 0.312 Uiso 1 1 calc R U . . .
O066 O 1.1354(4) 0.7256(5) 0.1007(4) 0.246(6) Uani 1 1 d . . . . .
C070 C 0.9055(5) 0.6374(5) -0.0195(4) 0.191(7) Uani 1 1 d D . . . .
O071 O 0.9443(4) 0.8261(5) -0.1723(4) 0.262(6) Uani 1 1 d . . . . .
C079 C 1.0457(6) 0.5682(6) 0.0262(5) 0.163(6) Uani 1 1 d . . . . .
O083 O 0.9931(7) 0.8941(5) -0.0368(4) 0.303(12) Uani 1 1 d . . . . .
O084 O 1.0706(5) 0.6700(6) -0.1436(4) 0.275(8) Uani 1 1 d . . . . .
N085 N 1.1370(6) 0.6130(6) 0.0338(6) 0.241(7) Uani 1 1 d . . . . .
H085 H 1.143550 0.591927 0.030141 0.289 Uiso 1 1 calc R U . . .
C086 C 0.9207(6) 0.5024(7) -0.1528(6) 0.223(8) Uani 1 1 d . . . . .
H08A H 0.899106 0.492727 -0.152092 0.267 Uiso 1 1 calc R U . . .
H08B H 0.920332 0.514329 -0.172670 0.267 Uiso 1 1 calc R U . . .
C087 C 0.9858(5) 0.5718(5) -0.1655(4) 0.245(9) Uani 1 1 d . . . . .
H08C H 0.983793 0.586213 -0.184029 0.368 Uiso 1 1 calc R U . . .
H08D H 0.964947 0.561460 -0.163987 0.368 Uiso 1 1 calc R U . . .
H08E H 1.001432 0.553110 -0.166603 0.368 Uiso 1 1 calc R U . . .
O088 O 0.7711(4) 0.7877(4) -0.1021(4) 0.271(6) Uani 1 1 d . . . . .
F089 F 0.9216(4) 0.5824(4) 0.0531(3) 0.290(6) Uani 1 1 d . . . . .
O090 O 1.0436(7) 0.9016(7) 0.0578(4) 0.365(15) Uani 1 1 d . . . . .
C096 C 0.9591(7) 0.8779(9) 0.0788(6) 0.202(11) Uani 1 1 d . . . . .
O100 O 1.1042(4) 0.6554(5) 0.0168(3) 0.226(6) Uani 1 1 d . . . . .
F102 F 0.8229(4) 0.7627(5) 0.2311(4) 0.370(7) Uani 1 1 d . . . . .
O104 O 1.1166(5) 0.9222(6) 0.1935(5) 0.339(10) Uani 1 1 d . . . . .
O106 O 0.8066(3) 0.6845(4) -0.1518(4) 0.259(6) Uani 1 1 d . . . . .
C110 C 1.0785(4) 0.4616(6) 0.0135(4) 0.203(7) Uani 1 1 d . . . . .
H11A H 1.091519 0.460597 -0.002785 0.304 Uiso 1 1 calc R U . . .
H11B H 1.059456 0.446846 0.007910 0.304 Uiso 1 1 calc R U . . .
H11C H 1.091079 0.453300 0.032726 0.304 Uiso 1 1 calc R U . . .
N113 N 0.8612(4) 0.6505(7) -0.1250(4) 0.210(7) Uani 1 1 d . . . . .
H113 H 0.844848 0.651180 -0.140199 0.252 Uiso 1 1 calc R U . . .
O115 O 0.9066(6) 0.9244(6) -0.1157(4) 0.282(9) Uani 1 1 d . . . . .
N117 N 0.9518(5) 0.9159(4) -0.0695(6) 0.246(7) Uani 1 1 d . . . . .
H117 H 0.938017 0.933077 -0.073533 0.296 Uiso 1 1 calc R U . . .
O118 O 0.9553(4) 0.9340(5) 0.1233(4) 0.269(7) Uani 1 1 d . . . . .
C121 C 0.8482(10) 0.7805(14) -0.0306(7) 0.251(19) Uani 1 1 d . U . . .
O123 O 1.2050(5) 0.6645(6) 0.1458(8) 0.373(15) Uani 1 1 d . . . . .
O124 O 1.0203(6) 0.8217(7) -0.1008(5) 0.307(11) Uani 1 1 d . . . . .
C126 C 0.9344(8) 0.7458(6) -0.1083(9) 0.223(11) Uani 1 1 d . . . . .
F129 F 0.9094(4) 0.5774(4) 0.0980(4) 0.318(7) Uani 1 1 d . . . . .
N130 N 1.0156(7) 0.9547(8) 0.0675(4) 0.294(13) Uani 1 1 d . . . . .
H130 H 1.016705 0.972322 0.080331 0.352 Uiso 1 1 calc R U . . .
C131 C 0.8552(6) 0.8182(6) 0.0135(6) 0.232(9) Uani 1 1 d . . . . .
C136 C 1.0469(6) 0.7909(8) 0.1458(7) 0.221(9) Uani 1 1 d . . . . .
O138 O 0.9460(9) 0.7761(10) -0.2798(7) 0.59(3) Uani 1 1 d . . . . .
C140 C 0.9455(6) 0.4744(8) -0.1481(5) 0.225(8) Uani 1 1 d . . . . .
H14A H 0.967167 0.484252 -0.147859 0.270 Uiso 1 1 calc R U . . .
H14B H 0.945179 0.461809 -0.128593 0.270 Uiso 1 1 calc R U . . .
C142 C 1.1460(6) 0.5077(7) 0.0985(6) 0.303(12) Uani 1 1 d . . . . .
C151 C 0.9523(11) 0.7248(6) -0.2219(5) 0.43(2) Uani 1 1 d . . . . .
C154 C 0.9545(7) 0.4223(9) -0.1722(5) 0.227(10) Uani 1 1 d . . . . .
H15A H 0.953017 0.410891 -0.152379 0.272 Uiso 1 1 calc R U . . .
H15B H 0.977064 0.429646 -0.171258 0.272 Uiso 1 1 calc R U . . .
C156 C 0.9982(11) 0.8183(9) -0.1201(8) 0.273(19) Uani 1 1 d . . . . .
C157 C 0.8315(10) 0.8887(12) -0.2581(10) 0.446(19) Uiso 1 1 d D . . . .
O160 O 1.0373(5) 0.9807(7) 0.1240(5) 0.333(11) Uani 1 1 d . . . . .
C164 C 0.8636(6) 0.6787(8) -0.1052(7) 0.201(8) Uani 1 1 d . . . . .
O168 O 1.0518(5) 0.5097(6) -0.1618(5) 0.361(13) Uani 1 1 d . . . . .
F169 F 0.7770(4) 0.7488(5) 0.1985(5) 0.384(8) Uani 1 1 d . . . . .
O170 O 1.1152(9) 0.7046(6) -0.1025(4) 0.288(8) Uani 1 1 d . . . . .
C173 C 1.0306(9) 0.9047(12) 0.2187(5) 0.373(19) Uani 1 1 d D . . . .
F175 F 1.0256(5) 0.6619(6) -0.2346(3) 0.340(8) Uani 1 1 d . . . . .
C180 C 1.0703(6) 0.5124(7) -0.1004(7) 0.226(9) Uani 1 1 d . . . . .
C182 C 0.8810(6) 0.6665(6) -0.0122(4) 0.221(8) Uani 1 1 d D . . . .
C183 C 0.8284(7) 0.5779(6) -0.1946(6) 0.338(13) Uiso 1 1 d D . . . .
F185 F 0.9815(5) 0.6346(4) -0.2209(3) 0.355(9) Uani 1 1 d . . . . .
C187 C 1.0014(4) 0.4473(6) -0.0815(3) 0.194(6) Uani 1 1 d . . . . .
H18A H 0.989043 0.437613 -0.100396 0.290 Uiso 1 1 calc R U . . .
H18B H 0.996124 0.434504 -0.063831 0.290 Uiso 1 1 calc R U . . .
H18C H 1.024340 0.444960 -0.082013 0.290 Uiso 1 1 calc R U . . .
F190 F 0.8563(5) 0.5864(8) 0.0796(4) 0.426(13) Uani 1 1 d . . . . .
C191 C 0.8988(6) 0.6517(5) -0.2045(4) 0.292(13) Uani 1 1 d . . . . .
H19A H 0.882641 0.663846 -0.219302 0.439 Uiso 1 1 calc R U . . .
H19B H 0.888994 0.631229 -0.196450 0.439 Uiso 1 1 calc R U . . .
H19C H 0.916478 0.644153 -0.214598 0.439 Uiso 1 1 calc R U . . .
O194 O 1.1087(5) 0.8365(6) 0.1126(4) 0.299(9) Uani 1 1 d . . . . .
C195 C 0.9542(7) 1.0436(8) 0.0508(8) 0.327(14) Uiso 1 1 d D . . . .
O197 O 1.1380(5) 0.6006(6) 0.2277(4) 0.324(9) Uani 1 1 d . . . . .
C199 C 0.8767(6) 0.9867(8) 0.0535(6) 0.297(13) Uani 1 1 d . . . . .
H19D H 0.882988 1.005574 0.040756 0.446 Uiso 1 1 calc R U . . .
H19E H 0.875598 0.995788 0.073997 0.446 Uiso 1 1 calc R U . . .
H19F H 0.855701 0.977602 0.044163 0.446 Uiso 1 1 calc R U . . .
O202 O 1.1655(6) 0.4670(7) 0.0597(6) 0.347(10) Uani 1 1 d D . . . .
O204 O 1.1672(12) 0.8579(4) 0.2035(10) 0.68(4) Uani 1 1 d D . . . .
C206 C 1.0623(6) 0.6379(11) -0.1620(5) 0.289(14) Uani 1 1 d . . . . .
C207 C 0.8454(6) 0.6560(6) -0.0237(5) 0.243(8) Uani 1 1 d D . . . .
O208 O 1.1407(4) 0.5496(6) -0.0014(3) 0.307(10) Uani 1 1 d D . . . .
C212 C 0.8478(5) 0.7672(8) -0.2175(4) 0.260(9) Uani 1 1 d . . . . .
C213 C 0.9048(8) 0.8542(11) -0.0395(6) 0.249(16) Uani 1 1 d . . . . .
C214 C 1.1362(8) 0.6730(9) -0.0568(8) 0.39(2) Uani 1 1 d . . . . .
H21A H 1.123869 0.652718 -0.065675 0.580 Uiso 1 1 calc R U . . .
H21B H 1.123048 0.687193 -0.045354 0.580 Uiso 1 1 calc R U . . .
H21C H 1.155443 0.665036 -0.042998 0.580 Uiso 1 1 calc R U . . .
C216 C 0.9692(12) 0.920(2) -0.0402(15) 0.55(6) Uani 1 1 d . . . . .
F217 F 0.7953(5) 0.7885(7) 0.1662(5) 0.432(10) Uani 1 1 d . . . . .
C218 C 1.0796(7) 0.6558(7) 0.1207(6) 0.197(8) Uani 1 1 d . . . . .
C223 C 0.9471(6) 0.3953(11) -0.1969(7) 0.271(10) Uani 1 1 d . . . . .
H22A H 0.949073 0.407339 -0.216268 0.325 Uiso 1 1 calc R U . . .
H22B H 0.924080 0.389624 -0.198170 0.325 Uiso 1 1 calc R U . . .
F224 F 0.7900(6) 0.8002(6) 0.2134(5) 0.397(8) Uani 1 1 d . . . . .
O227 O 1.1271(9) 0.5835(8) -0.1455(7) 0.480(16) Uani 1 1 d . . . . .
C228 C 0.9181(7) 0.8304(6) -0.1987(6) 0.273(10) Uani 1 1 d . . . . .
H22C H 0.917008 0.854949 -0.205293 0.410 Uiso 1 1 calc R U . . .
H22D H 0.897752 0.823615 -0.192789 0.410 Uiso 1 1 calc R U . . .
H22E H 0.922322 0.815622 -0.215686 0.410 Uiso 1 1 calc R U . . .
F229 F 1.0239(5) 0.5998(4) -0.2345(5) 0.358(8) Uani 1 1 d . . . . .
C232 C 1.1609(6) 0.5982(7) 0.1790(8) 0.269(11) Uani 1 1 d . . . . .
H23A H 1.169747 0.581046 0.165893 0.323 Uiso 1 1 calc R U . . .
H23B H 1.177577 0.616041 0.185382 0.323 Uiso 1 1 calc R U . . .
C233 C 1.1469(9) 0.7345(9) 0.0213(8) 0.356(13) Uiso 1 1 d D . . . .
C235 C 1.0349(7) 1.0124(8) 0.1443(6) 0.351(16) Uani 1 1 d . . . . .
H23C H 1.012536 1.020070 0.141881 0.527 Uiso 1 1 calc R U . . .
H23D H 1.048122 1.031404 0.138355 0.527 Uiso 1 1 calc R U . . .
H23E H 1.042552 1.006115 0.165756 0.527 Uiso 1 1 calc R U . . .
F242 F 1.1912(12) 0.5147(12) 0.1669(11) 0.65(4) Uani 1 1 d . . . . .
C244 C 1.1545(11) 0.5809(12) 0.2051(8) 0.46(4) Uani 1 1 d . . . . .
H24A H 1.175243 0.572201 0.216481 0.555 Uiso 1 1 calc R U . . .
H24B H 1.141309 0.560107 0.198255 0.555 Uiso 1 1 calc R U . . .
C251 C 1.1037(6) 0.8091(6) 0.2369(6) 0.290(11) Uani 1 1 d . . . . .
H25A H 1.126795 0.806162 0.237739 0.435 Uiso 1 1 calc R U . . .
H25B H 1.096076 0.792638 0.250982 0.435 Uiso 1 1 calc R U . . .
H25C H 1.099229 0.833091 0.242782 0.435 Uiso 1 1 calc R U . . .
C252 C 0.9651(10) 0.3583(8) -0.1980(6) 0.274(13) Uani 1 1 d . . . . .
H252 H 0.964745 0.346007 -0.178143 0.329 Uiso 1 1 calc R U . . .
C253 C 0.8188(6) 0.6851(6) -0.0189(7) 0.309(13) Uani 1 1 d D . . . .
C254 C 1.0505(6) 0.4976(7) -0.1309(8) 0.269(12) Uani 1 1 d . . . . .
C257 C 1.2013(8) 0.5287(11) -0.0073(8) 0.41(2) Uani 1 1 d D . . . .
C259 C 1.0581(11) 0.8447(9) -0.0315(6) 0.321(16) Uani 1 1 d D . . . .
C260 C 0.9533(6) 0.3351(7) -0.2219(5) 0.272(10) Uani 1 1 d . . . . .
H26A H 0.947020 0.313080 -0.213263 0.409 Uiso 1 1 calc R U . . .
H26B H 0.970119 0.330441 -0.234166 0.409 Uiso 1 1 calc R U . . .
H26C H 0.934701 0.345468 -0.234971 0.409 Uiso 1 1 calc R U . . .
C261 C 0.8292(6) 0.9344(7) -0.0496(5) 0.290(12) Uani 1 1 d . . . . .
H26D H 0.816896 0.934413 -0.070442 0.434 Uiso 1 1 calc R U . . .
H26E H 0.835804 0.958370 -0.043702 0.434 Uiso 1 1 calc R U . . .
H26F H 0.815894 0.925214 -0.035364 0.434 Uiso 1 1 calc R U . . .
C262 C 1.0892(12) 0.7196(10) -0.0952(10) 0.30(2) Uani 1 1 d . . . . .
C264 C 1.0040(9) 0.3688(7) -0.1997(7) 0.325(14) Uani 1 1 d . . . . .
H26G H 1.009345 0.360663 -0.219200 0.487 Uiso 1 1 calc R U . . .
H26H H 1.018181 0.357633 -0.182698 0.487 Uiso 1 1 calc R U . . .
H26I H 1.006660 0.394256 -0.198250 0.487 Uiso 1 1 calc R U . . .
F265 F 0.8837(4) 0.5445(5) 0.0601(4) 0.314(7) Uani 1 1 d . . . . .
C270 C 0.9396(5) 0.7649(6) -0.2464(6) 0.249(9) Uani 1 1 d . . . . .
O271 O 0.7612(16) 0.8960(19) -0.1011(14) 0.79(4) Uiso 1 1 d D . . . .
C272 C 1.1536(6) 0.6887(6) 0.2302(6) 0.307(12) Uani 1 1 d . . . . .
H27A H 1.170268 0.706220 0.229060 0.460 Uiso 1 1 calc R U . . .
H27B H 1.163730 0.665908 0.235430 0.460 Uiso 1 1 calc R U . . .
H27C H 1.141199 0.695475 0.246025 0.460 Uiso 1 1 calc R U . . .
F273 F 0.8916(5) 0.6207(6) 0.0667(5) 0.373(12) Uani 1 1 d . . . . .
C274 C 0.7390(7) 0.7884(7) -0.1249(6) 0.340(16) Uani 1 1 d . . . . .
H27D H 0.741271 0.803240 -0.142417 0.510 Uiso 1 1 calc R U . . .
H27E H 0.722029 0.797717 -0.114641 0.510 Uiso 1 1 calc R U . . .
H27F H 0.733393 0.764573 -0.132073 0.510 Uiso 1 1 calc R U . . .
O276 O 1.0477(6) 0.8581(9) 0.2633(6) 0.416(14) Uani 1 1 d . . . . .
C277 C 0.8071(7) 0.8641(8) -0.1392(4) 0.305(14) Uani 1 1 d D . . . .
C278 C 0.9491(8) 0.9636(8) 0.1464(5) 0.284(10) Uani 1 1 d . . . . .
O280 O 0.9013(6) 0.9679(5) 0.1392(4) 0.365(10) Uani 1 1 d . . . . .
C284 C 1.2299(8) 0.6431(12) 0.1638(8) 0.39(2) Uani 1 1 d . . . . .
H28A H 1.250567 0.648109 0.157605 0.582 Uiso 1 1 calc R U . . .
H28B H 1.224669 0.618321 0.160376 0.582 Uiso 1 1 calc R U . . .
H28C H 1.231192 0.648545 0.185651 0.582 Uiso 1 1 calc R U . . .
F285 F 1.2291(8) 0.4943(12) 0.2005(9) 0.48(2) Uani 1 1 d . . . . .
C286 C 0.7870(7) 0.8911(8) -0.1228(9) 0.40(2) Uani 1 1 d D . . . .
C287 C 1.2455(8) 0.7330(15) 0.2086(14) 0.55(3) Uiso 1 1 d D . . . .
N288 N 1.1175(5) 0.8707(8) 0.1528(5) 0.248(8) Uani 1 1 d . . . . .
H288 H 1.131349 0.877158 0.168895 0.298 Uiso 1 1 calc R U . . .
C289 C 0.7770(6) 0.6840(8) -0.1775(6) 0.346(15) Uani 1 1 d . . . . .
H28D H 0.782161 0.671139 -0.195207 0.519 Uiso 1 1 calc R U . . .
H28E H 0.770852 0.707971 -0.183623 0.519 Uiso 1 1 calc R U . . .
H28F H 0.759131 0.672389 -0.170061 0.519 Uiso 1 1 calc R U . . .
C293 C 1.1785(11) 0.4306(9) 0.0633(9) 0.44(2) Uani 1 1 d D . . . .
C295 C 0.8385(11) 0.8224(12) -0.2478(9) 0.45(2) Uiso 1 1 d D . . . .
C296 C 0.9076(9) 0.7076(10) 0.0777(6) 0.295(14) Uani 1 1 d D . . . .
C298 C 1.0967(11) 0.6078(6) -0.1551(5) 0.36(2) Uani 1 1 d . . . . .
F301 F 1.2625(6) 0.5212(11) 0.1878(13) 0.65(3) Uani 1 1 d . . . . .
C303 C 1.1302(12) 0.5790(9) 0.2497(8) 0.44(3) Uani 1 1 d D . . . .
H30A H 1.149619 0.565831 0.258957 0.533 Uiso 1 1 calc R U . . .
H30B H 1.114161 0.561795 0.239923 0.533 Uiso 1 1 calc R U . . .
F306 F 1.2254(5) 0.5513(7) 0.2036(5) 0.387(11) Uani 1 1 d . . . . .
O1 O 1.1328(4) 0.6864(4) 0.2012(3) 0.244(6) Uani 1 1 d . . . . .
O3 O 0.9785(4) 0.7431(5) -0.1881(4) 0.261(7) Uani 1 1 d . . . . .
O4 O 0.9113(4) 0.6760(4) -0.1785(4) 0.247(6) Uani 1 1 d . . . . .
C5 C 1.0216(7) 0.6397(11) -0.0840(6) 0.207(11) Uani 1 1 d . . . . .
C6 C 1.0351(7) 0.9259(8) 0.0774(8) 0.257(15) Uani 1 1 d . . . . .
N8 N 0.9423(7) 0.9045(7) 0.0655(6) 0.258(12) Uani 1 1 d . . . . .
H8 H 0.943282 0.923948 0.076053 0.310 Uiso 1 1 calc R U . . .
C9 C 1.1119(7) 0.6248(9) 0.0112(8) 0.229(14) Uani 1 1 d . . . . .
C10 C 1.1267(9) 0.8366(9) 0.1443(11) 0.280(19) Uani 1 1 d . . . . .
F23 F 1.2243(9) 0.4850(9) 0.1559(10) 0.49(2) Uani 1 1 d . . . . .
C39 C 1.1622(10) 0.7097(12) 0.1201(11) 0.284(16) Uani 1 1 d . . . . .
C43 C 0.8863(10) 0.9331(8) -0.1425(10) 0.367(18) Uani 1 1 d . . . . .
H43A H 0.876084 0.955574 -0.139910 0.550 Uiso 1 1 calc R U . . .
H43B H 0.869873 0.914956 -0.147278 0.550 Uiso 1 1 calc R U . . .
H43C H 0.898703 0.934743 -0.159222 0.550 Uiso 1 1 calc R U . . .
C113 C 1.1693(9) 0.7201(10) -0.0705(7) 0.332(17) Uani 1 1 d . . . . .
H11D H 1.163298 0.731463 -0.052420 0.498 Uiso 1 1 calc R U . . .
H11E H 1.170348 0.737676 -0.086391 0.498 Uiso 1 1 calc R U . . .
H11F H 1.190253 0.708901 -0.064820 0.498 Uiso 1 1 calc R U . . .
C114 C 1.1459(10) 0.6944(16) -0.0818(11) 0.35(2) Uani 1 1 d . . . . .
C83 C 1.225(2) 0.7523(19) 0.085(3) 0.94(10) Uiso 1 1 d D . . . .
C84 C 1.1230(7) 0.9590(10) 0.2148(5) 0.39(2) Uani 1 1 d . . . . .
H84A H 1.137683 0.974423 0.206187 0.580 Uiso 1 1 calc R U . . .
H84B H 1.132457 0.952884 0.235925 0.580 Uiso 1 1 calc R U . . .
H84C H 1.102579 0.971136 0.214792 0.580 Uiso 1 1 calc R U . . .
C111 C 0.876(2) 0.685(2) 0.1357(14) 0.75(6) Uiso 1 1 d D . . . .
C1 C 1.0915(10) 0.8268(10) -0.0274(11) 0.357(19) Uani 1 1 d D . . . .
C163 C 0.7851(8) 0.6815(10) -0.0394(10) 0.46(3) Uani 1 1 d D . . . .
C2 C 1.1668(10) 0.6737(14) -0.1046(7) 0.46(3) Uani 1 1 d . . . . .
H2A H 1.188988 0.671008 -0.094186 0.685 Uiso 1 1 calc R U . . .
H2B H 1.166384 0.687234 -0.123467 0.685 Uiso 1 1 calc R U . . .
H2C H 1.157363 0.650599 -0.109694 0.685 Uiso 1 1 calc R U . . .
C3 C 1.1633(9) 0.5222(8) -0.0104(9) 0.65(6) Uani 1 1 d D . . . .
C8 C 1.1479(6) 0.4664(9) 0.0848(6) 0.291(12) Uani 1 1 d D . . . .
C46 C 1.2161(6) 0.5558(8) 0.0820(6) 0.293(12) Uani 1 1 d . . . . .
H46A H 1.212207 0.545965 0.101496 0.440 Uiso 1 1 calc R U . . .
H46B H 1.235319 0.570431 0.085617 0.440 Uiso 1 1 calc R U . . .
H46C H 1.219162 0.536694 0.067999 0.440 Uiso 1 1 calc R U . . .
C122 C 0.7304(10) 0.6996(16) -0.0554(13) 0.80(6) Uani 1 1 d D . . . .
C130 C 0.7616(10) 0.7108(11) -0.0325(12) 0.60(4) Uani 1 1 d D . . . .
C4 C 0.7039(11) 0.7288(12) -0.0576(11) 0.47(2) Uani 1 1 d D . . . .
C26 C 1.2065(14) 0.4061(13) 0.0809(12) 0.56(4) Uani 1 1 d D . . . .
C36 C 1.0619(11) 0.8958(16) 0.2422(14) 0.62(6) Uani 1 1 d D . . . .
C7 C 1.1017(11) 0.5768(12) 0.3010(9) 0.46(2) Uani 1 1 d D . . . .
H7 H 1.080861 0.568214 0.289246 0.550 Uiso 1 1 calc R U . . .
C166 C 1.1165(9) 0.5985(10) 0.2756(6) 0.416(19) Uani 1 1 d D . . . .
H16A H 1.099519 0.614485 0.265519 0.500 Uiso 1 1 calc R U . . .
H16B H 1.133889 0.613294 0.286608 0.500 Uiso 1 1 calc R U . . .
C169 C 1.1144(14) 0.8434(9) -0.0510(13) 0.55(3) Uani 1 1 d . . . . .
C160 C 1.0906(16) 0.6004(14) 0.3261(9) 0.65(4) Uani 1 1 d D . . . .
H16C H 1.099199 0.624052 0.324856 0.968 Uiso 1 1 calc R U . . .
H16D H 1.098436 0.590599 0.346418 0.968 Uiso 1 1 calc R U . . .
H16E H 1.067092 0.601431 0.322713 0.968 Uiso 1 1 calc R U . . .
C179 C 1.117(3) 0.5424(18) 0.3163(12) 0.88(8) Uani 1 1 d D . . . .
H17A H 1.120034 0.525553 0.300232 1.324 Uiso 1 1 calc R U . . .
H17B H 1.103201 0.532285 0.329450 1.324 Uiso 1 1 calc R U . . .
H17C H 1.138138 0.547817 0.328570 1.324 Uiso 1 1 calc R U . . .
F44 F 1.2203(14) 0.5442(11) 0.1615(17) 0.57(4) Uani 1 1 d . . . . .
F121 F 0.8307(6) 0.7536(11) 0.1780(6) 0.536(16) Uani 1 1 d . . . . .
F153 F 0.8342(7) 0.8161(11) 0.2035(10) 0.63(2) Uani 1 1 d . . . . .
C11 C 0.8660(14) 0.7024(9) 0.1036(10) 0.60(5) Uani 1 1 d D . . . .
O76 O 1.2025(7) 0.8983(8) 0.2329(6) 0.446(12) Uiso 1 1 d . . . . .
C20 C 1.1789(10) 0.7583(11) 0.0277(12) 0.430(19) Uiso 1 1 d D . . . .
O14 O 0.8399(6) 0.8043(8) -0.2160(6) 0.366(11) Uiso 1 1 d D . . . .
C104 C 0.8814(8) 0.7325(10) 0.0863(10) 0.36(2) Uani 1 1 d D . . . .
C31 C 0.8734(5) 1.0173(5) -0.0826(4) 0.234(7) Uiso 1 1 d D . . . .
C19 C 1.1930(12) 0.7651(11) 0.0631(12) 0.45(2) Uiso 1 1 d D . . . .
C12 C 0.9044(5) 1.0060(5) -0.0577(5) 0.256(8) Uiso 1 1 d D . . . .
C13 C 0.9578(6) 1.0603(6) 0.0872(6) 0.287(9) Uiso 1 1 d . . . . .
C16 C 0.8023(8) 0.5976(9) -0.2229(6) 0.393(16) Uiso 1 1 d D . . . .
C15 C 1.2415(12) 0.7860(13) 0.1011(12) 0.48(2) Uiso 1 1 d D . . . .
O2 O 0.9866(5) 0.6590(5) 0.1033(4) 0.345(8) Uiso 1 1 d . . . . .
C17 C 1.1185(9) 0.7590(8) 0.0324(7) 0.323(13) Uiso 1 1 d . . . . .
C18 C 0.8518(7) 0.7478(6) -0.1829(7) 0.263(9) Uiso 1 1 d . . . . .
C123 C 0.8297(10) 0.8583(13) -0.2349(11) 0.44(2) Uiso 1 1 d D . . . .
C1_1 C 0.8259(5) 0.9065(6) 0.0642(5) 0.288(13) Uani 1 1 d D . . . .
H1_1 H 0.818496 0.924913 0.075563 0.345 Uiso 1 1 calc R U . . .
C5_1 C 0.8643(4) 0.8608(6) 0.0592(5) 0.279(11) Uani 1 1 d D . . . .
H5_1 H 0.884380 0.849722 0.065811 0.335 Uiso 1 1 calc R U . . .
C4_1 C 0.8444(5) 0.8494(5) 0.0322(5) 0.226(8) Uani 1 1 d D . . . .
C2_1 C 0.8084(5) 0.8974(5) 0.0354(5) 0.277(10) Uani 1 1 d D . . . .
H2_1 H 0.789629 0.910140 0.027316 0.332 Uiso 1 1 calc R U . . .
C6_1 C 0.8544(5) 0.8888(6) 0.0763(4) 0.267(10) Uani 1 1 d D . . . .
H6_1 H 0.866601 0.895352 0.095453 0.321 Uiso 1 1 calc R U . . .
C3_1 C 0.8182(5) 0.8696(6) 0.0184(4) 0.252(10) Uani 1 1 d D . . . .
H3_1 H 0.807458 0.864623 -0.001704 0.303 Uiso 1 1 calc R U . . .
C1_2 C 0.7876(4) 0.7369(6) -0.1276(5) 0.260(11) Uani 1 1 d D . . . .
H1_2 H 0.768727 0.738007 -0.142660 0.312 Uiso 1 1 calc R U . . .
C5_2 C 0.8215(5) 0.7613(5) -0.0834(4) 0.222(8) Uani 1 1 d D . . . .
C4_2 C 0.8437(4) 0.7349(5) -0.0850(4) 0.193(7) Uani 1 1 d D . . . .
H4_2 H 0.862850 0.734190 -0.070318 0.232 Uiso 1 1 calc R U . . .
C2_2 C 0.8102(5) 0.7103(5) -0.1296(4) 0.226(9) Uani 1 1 d D . . . .
C6_2 C 0.7923(5) 0.7618(6) -0.1039(6) 0.251(10) Uani 1 1 d D . . . .
C3_2 C 0.8384(5) 0.7093(5) -0.1077(4) 0.211(7) Uani 1 1 d D . . . .
C1_3 C 0.8878(5) 0.5657(5) -0.1479(4) 0.214(8) Uani 1 1 d D . . . .
H1_3 H 0.881326 0.549582 -0.163992 0.257 Uiso 1 1 calc R U . . .
C5_3 C 0.9250(4) 0.5829(6) -0.1030(4) 0.197(8) Uani 1 1 d D . . . .
C4_3 C 0.9080(5) 0.6143(5) -0.1030(4) 0.209(7) Uani 1 1 d D . . . .
H4_3 H 0.915389 0.631372 -0.087839 0.251 Uiso 1 1 calc R U . . .
C2_3 C 0.8706(4) 0.5966(5) -0.1472(4) 0.195(6) Uani 1 1 d D . . . .
C6_3 C 0.9144(5) 0.5576(5) -0.1255(5) 0.211(8) Uani 1 1 d D . . . .
C3_3 C 0.8805(5) 0.6215(5) -0.1246(5) 0.196(7) Uani 1 1 d D . . . .
C1_4 C 1.0315(4) 0.4898(4) -0.0323(4) 0.189(6) Uani 1 1 d D . . . .
H1_4 H 1.039050 0.466772 -0.034819 0.227 Uiso 1 1 calc R U . . .
C5_4 C 1.0347(4) 0.5436(5) -0.0035(4) 0.182(6) Uani 1 1 d D . . . .
C4_4 C 1.0100(4) 0.5570(4) -0.0250(4) 0.184(6) Uani 1 1 d D . . . .
H4_4 H 1.002522 0.579978 -0.022353 0.220 Uiso 1 1 calc R U . . .
C2_4 C 1.0065(4) 0.5033(5) -0.0544(4) 0.173(6) Uani 1 1 d D . . . .
C6_4 C 1.0455(4) 0.5093(5) -0.0069(4) 0.182(6) Uani 1 1 d D . . . .
C3_4 C 0.9957(4) 0.5373(5) -0.0505(4) 0.180(6) Uani 1 1 d D . . . .
C1_5 C 1.1276(4) 0.5703(5) 0.1225(4) 0.209(8) Uani 1 1 d D . . . .
H1_5 H 1.145551 0.558902 0.134221 0.251 Uiso 1 1 calc R U . . .
C5_5 C 1.0921(4) 0.6214(4) 0.1133(4) 0.184(7) Uani 1 1 d D . . . .
C4_5 C 1.0761(4) 0.6062(4) 0.0857(4) 0.184(6) Uani 1 1 d D . . . .
H4_5 H 1.058898 0.618118 0.073336 0.220 Uiso 1 1 calc R U . . .
C2_5 C 1.1116(4) 0.5557(5) 0.0948(4) 0.204(7) Uani 1 1 d D . . . .
C6_5 C 1.1163(5) 0.6021(6) 0.1321(4) 0.221(8) Uani 1 1 d D . . . .
C3_5 C 1.0860(4) 0.5736(5) 0.0768(3) 0.175(6) Uani 1 1 d D . . . .
C1_6 C 1.1098(5) 0.7458(7) 0.2052(4) 0.233(10) Uani 1 1 d D . . . .
H1_6 H 1.121723 0.749837 0.225030 0.279 Uiso 1 1 calc R U . . .
C5_6 C 1.0933(5) 0.7077(5) 0.1622(5) 0.212(8) Uani 1 1 d D . . . .
C4_6 C 1.0719(5) 0.7334(6) 0.1485(4) 0.218(9) Uani 1 1 d D . . . .
H4_6 H 1.058557 0.728652 0.129427 0.262 Uiso 1 1 calc R U . . .
C2_6 C 1.0888(5) 0.7716(6) 0.1912(5) 0.251(11) Uani 1 1 d D . . . .
C6_6 C 1.1134(5) 0.7140(6) 0.1902(5) 0.235(9) Uani 1 1 d D . . . .
C3_6 C 1.0698(4) 0.7659(6) 0.1625(5) 0.209(7) Uani 1 1 d D . . . .
C1_7 C 1.0192(4) 0.8485(5) 0.1501(5) 0.213(8) Uani 1 1 d D . . . .
C5_7 C 0.9792(4) 0.8780(6) 0.1120(4) 0.204(7) Uani 1 1 d D . . . .
C4_7 C 0.9778(5) 0.9062(5) 0.1321(5) 0.191(6) Uani 1 1 d D . . . .
C2_7 C 1.0182(5) 0.8772(6) 0.1698(4) 0.219(9) Uani 1 1 d D . . . .
C6_7 C 1.0009(5) 0.8506(5) 0.1203(4) 0.204(8) Uani 1 1 d D . . . .
H6_7 H 1.003354 0.833066 0.105676 0.245 Uiso 1 1 calc R U . . .
C3_7 C 0.9982(5) 0.9054(5) 0.1604(5) 0.227(9) Uani 1 1 d D . . . .
H3_7 H 0.998293 0.924769 0.173825 0.272 Uiso 1 1 calc R U . . .
C1_8 C 0.9227(4) 0.9052(5) 0.0358(4) 0.202(8) Uani 1 1 d D . . . .
C5_8 C 0.9020(5) 0.8810(5) -0.0144(5) 0.200(7) Uani 1 1 d D . . . .
C4_8 C 0.8800(4) 0.9087(5) -0.0200(4) 0.203(7) Uani 1 1 d D . . . .
C2_8 C 0.9004(5) 0.9323(5) 0.0301(5) 0.220(8) Uani 1 1 d D . . . .
C6_8 C 0.9240(4) 0.8795(5) 0.0134(4) 0.206(7) Uani 1 1 d D . . . .
H6_8 H 0.939547 0.861422 0.016796 0.247 Uiso 1 1 calc R U . . .
C3_8 C 0.8791(4) 0.9342(4) 0.0026(5) 0.217(8) Uani 1 1 d D . . . .
H3_8 H 0.863909 0.952705 -0.000930 0.260 Uiso 1 1 calc R U . . .
C1_9 C 0.8846(5) 0.7808(5) -0.1386(4) 0.216(8) Uani 1 1 d D . . . .
C5_9 C 0.9106(4) 0.8008(6) -0.0877(4) 0.208(8) Uani 1 1 d D . . . .
H5_9 H 0.927697 0.799115 -0.070856 0.249 Uiso 1 1 calc R U . . .
C4_9 C 0.8870(6) 0.8264(6) -0.0883(5) 0.232(9) Uani 1 1 d D . . . .
C2_9 C 0.8607(5) 0.8061(6) -0.1382(4) 0.274(11) Uani 1 1 d D . . . .
H2_9 H 0.843668 0.807939 -0.155045 0.328 Uiso 1 1 calc R U . . .
C6_9 C 0.9088(5) 0.7774(6) -0.1128(5) 0.235(9) Uani 1 1 d D . . . .
C3_9 C 0.8618(5) 0.8286(5) -0.1133(5) 0.224(8) Uani 1 1 d D . . . .
C1_10 C 0.9811(5) 0.6267(5) -0.1360(5) 0.220(8) Uani 1 1 d D . . . .
C5_10 C 0.9746(4) 0.6817(5) -0.1102(4) 0.198(7) Uani 1 1 d D . . . .
H5_10 H 0.981771 0.697654 -0.094047 0.238 Uiso 1 1 calc R U . . .
C4_10 C 0.9480(4) 0.6904(5) -0.1324(4) 0.187(6) Uani 1 1 d D . . . .
C2_10 C 0.9551(5) 0.6355(5) -0.1588(4) 0.226(8) Uani 1 1 d D . . . .
H2_10 H 0.948377 0.620137 -0.175431 0.271 Uiso 1 1 calc R U . . .
C6_10 C 0.9907(5) 0.6499(5) -0.1114(4) 0.202(7) Uani 1 1 d D . . . .
C3_10 C 0.9391(5) 0.6672(6) -0.1567(4) 0.220(8) Uani 1 1 d D . . . .
C1_11 C 1.1139(4) 0.5664(6) -0.0208(5) 0.220(9) Uani 1 1 d D . . . .
C5_11 C 1.0763(4) 0.6142(4) -0.0336(4) 0.202(7) Uani 1 1 d D . . . .
H5_11 H 1.067508 0.635765 -0.028342 0.242 Uiso 1 1 calc R U . . .
C4_11 C 1.0634(5) 0.5971(6) -0.0611(4) 0.220(8) Uani 1 1 d D . . . .
C2_11 C 1.1010(5) 0.5499(4) -0.0482(5) 0.208(8) Uani 1 1 d D . . . .
H2_11 H 1.109566 0.528170 -0.053281 0.249 Uiso 1 1 calc R U . . .
C6_11 C 1.1023(5) 0.5993(6) -0.0140(4) 0.224(10) Uani 1 1 d D . . . .
C3_11 C 1.0756(5) 0.5648(6) -0.0682(4) 0.202(8) Uani 1 1 d D . . . .
C1_12 C 1.1930(6) 0.6493(9) 0.1205(6) 0.36(2) Uani 1 1 d D . . . .
C5_12 C 1.1490(5) 0.6611(6) 0.0789(6) 0.259(10) Uani 1 1 d D . . . .
H5_12 H 1.131475 0.675081 0.069778 0.311 Uiso 1 1 calc R U . . .
C4_12 C 1.1563(5) 0.6297(6) 0.0649(4) 0.206(7) Uani 1 1 d D . . . .
C2_12 C 1.2000(5) 0.6177(8) 0.1067(6) 0.289(13) Uani 1 1 d D . . . .
H2_12 H 1.217035 0.603142 0.116217 0.346 Uiso 1 1 calc R U . . .
C6_12 C 1.1680(7) 0.6715(6) 0.1067(6) 0.274(14) Uani 1 1 d D . . . .
C3_12 C 1.1813(6) 0.6083(6) 0.0786(6) 0.266(12) Uani 1 1 d D . . . .
C1_13 C 1.1692(5) 0.8237(6) 0.1882(5) 0.276(10) Uani 1 1 d D . . . .
C5_13 C 1.1476(5) 0.7873(8) 0.1441(4) 0.266(13) Uani 1 1 d D . . . .
H5_13 H 1.133597 0.784892 0.125076 0.319 Uiso 1 1 calc R U . . .
C4_13 C 1.1689(7) 0.7602(6) 0.1552(5) 0.243(11) Uani 1 1 d D . . . .
C2_13 C 1.1903(5) 0.7962(6) 0.1994(4) 0.251(10) Uani 1 1 d D . . . .
H2_13 H 1.204936 0.799081 0.218058 0.301 Uiso 1 1 calc R U . . .
C6_13 C 1.1471(7) 0.8179(7) 0.1613(7) 0.309(19) Uani 1 1 d D . . . .
C3_13 C 1.1898(6) 0.7649(6) 0.1831(6) 0.276(11) Uani 1 1 d D . . . .
C1_14 C 0.9722(5) 0.9884(5) 0.0331(6) 0.260(12) Uani 1 1 d D . . . .
C5_14 C 0.9928(6) 0.9359(6) 0.0123(6) 0.312(13) Uani 1 1 d D . . . .
H5_14 H 1.006629 0.916230 0.014717 0.375 Uiso 1 1 calc R U . . .
C4_14 C 0.9727(8) 0.9420(7) -0.0156(6) 0.314(19) Uani 1 1 d D . . . .
C2_14 C 0.9520(5) 0.9942(5) 0.0051(6) 0.260(10) Uani 1 1 d D . . . .
H2_14 H 0.938065 1.013886 0.002559 0.312 Uiso 1 1 calc R U . . .
C6_14 C 0.9924(6) 0.9590(6) 0.0370(5) 0.248(10) Uani 1 1 d D . . . .
C3_14 C 0.9524(6) 0.9708(7) -0.0191(5) 0.308(13) Uani 1 1 d D . . . .
C1_15 C 0.9461(6) 0.8496(7) -0.1483(5) 0.281(14) Uani 1 1 d D . . . .
C5_15 C 0.9730(5) 0.8675(7) -0.0972(4) 0.250(10) Uani 1 1 d D . . . .
H5_15 H 0.990716 0.865613 -0.081011 0.300 Uiso 1 1 calc R U . . .
C4_15 C 0.9493(6) 0.8925(6) -0.0956(5) 0.248(13) Uani 1 1 d D . . . .
C2_15 C 0.9233(5) 0.8765(7) -0.1472(5) 0.289(11) Uani 1 1 d D . . . .
H2_15 H 0.906537 0.879980 -0.164050 0.347 Uiso 1 1 calc R U . . .
C6_15 C 0.9707(6) 0.8451(6) -0.1227(6) 0.246(10) Uani 1 1 d D . . . .
C3_15 C 0.9254(6) 0.8981(7) -0.1213(7) 0.291(13) Uani 1 1 d D . . . .
C1_16 C 1.0519(6) 0.7006(6) -0.1453(6) 0.271(11) Uani 1 1 d D . . . .
C5_16 C 1.0413(6) 0.7548(7) -0.1199(5) 0.266(12) Uani 1 1 d D . . . .
H5_16 H 1.048028 0.771764 -0.104538 0.319 Uiso 1 1 calc R U . . .
C4_16 C 1.0139(6) 0.7608(6) -0.1421(6) 0.236(10) Uani 1 1 d D . . . .
C2_16 C 1.0256(6) 0.7073(5) -0.1682(4) 0.230(10) Uani 1 1 d D . . . .
H2_16 H 1.020366 0.691449 -0.184842 0.276 Uiso 1 1 calc R U . . .
C6_16 C 1.0585(6) 0.7237(7) -0.1205(5) 0.239(11) Uani 1 1 d D . . . .
C3_16 C 1.0069(5) 0.7371(7) -0.1668(4) 0.250(9) Uani 1 1 d D . . . .
C1_17 C 1.0954(5) 0.8981(6) 0.1459(6) 0.236(9) Uani 1 1 d D . . . .
C5_17 C 1.0732(6) 0.9559(6) 0.1527(6) 0.245(10) Uani 1 1 d D . . . .
H5_17 H 1.073577 0.977138 0.163850 0.294 Uiso 1 1 calc R U . . .
C4_17 C 1.0524(6) 0.9520(7) 0.1250(7) 0.261(13) Uani 1 1 d D . . . .
C2_17 C 1.0769(5) 0.8964(6) 0.1166(6) 0.245(11) Uani 1 1 d D . . . .
H2_17 H 1.078127 0.876535 0.104021 0.294 Uiso 1 1 calc R U . . .
C6_17 C 1.0935(6) 0.9281(7) 0.1639(5) 0.237(10) Uani 1 1 d D . . . .
C3_17 C 1.0565(6) 0.9241(8) 0.1058(5) 0.265(12) Uani 1 1 d D . . . .
N1_18 N 0.9367(4) 0.6546(4) -0.0095(3) 0.190(5) Uani 1 1 d D . . . .
C4_18 C 0.9887(4) 0.6598(5) 0.0224(3) 0.189(6) Uani 1 1 d D . . . .
H4_18 H 1.003369 0.652260 0.039847 0.227 Uiso 1 1 calc R U . . .
C3_18 C 0.9979(4) 0.6849(5) 0.0024(4) 0.196(6) Uani 1 1 d D . . . .
C1_18 C 0.9458(4) 0.6780(4) -0.0297(3) 0.205(7) Uani 1 1 d D . . . .
H1_18 H 0.931219 0.683910 -0.047725 0.246 Uiso 1 1 calc R U . . .
C5_18 C 0.9577(4) 0.6459(4) 0.0165(4) 0.189(6) Uani 1 1 d D . . . .
H5_18 H 0.950985 0.630205 0.030827 0.226 Uiso 1 1 calc R U . . .
C2_18 C 0.9765(4) 0.6934(4) -0.0243(4) 0.203(7) Uani 1 1 d D . . . .
H2_18 H 0.982589 0.709389 -0.038581 0.244 Uiso 1 1 calc R U . . .
N1_19 N 1.0903(4) 0.7361(4) 0.0239(4) 0.240(7) Uani 1 1 d D . . . .
C4_19 C 1.0452(5) 0.7167(5) -0.0127(4) 0.234(8) Uani 1 1 d D . . . .
H4_19 H 1.035216 0.714445 -0.033477 0.281 Uiso 1 1 calc R U . . .
C3_19 C 1.0300(4) 0.7029(5) 0.0107(4) 0.206(7) Uani 1 1 d D . . . .
C1_19 C 1.0762(4) 0.7219(4) 0.0465(4) 0.235(8) Uani 1 1 d D . . . .
H1_19 H 1.086975 0.723649 0.067063 0.282 Uiso 1 1 calc R U . . .
C5_19 C 1.0749(5) 0.7336(6) -0.0056(4) 0.256(10) Uani 1 1 d D . . . .
H5_19 H 1.084352 0.743448 -0.021578 0.307 Uiso 1 1 calc R U . . .
C2_19 C 1.0463(4) 0.7047(5) 0.0409(4) 0.226(8) Uani 1 1 d D . . . .
H2_19 H 1.037516 0.694572 0.057237 0.271 Uiso 1 1 calc R U . . .
N1_20 N 1.0327(5) 0.8296(6) -0.0162(5) 0.279(9) Uani 1 1 d D . . . .
C4_20 C 0.9896(5) 0.7876(6) -0.0177(5) 0.263(9) Uani 1 1 d D . . . .
H4_20 H 0.975370 0.771213 -0.028819 0.316 Uiso 1 1 calc R U . . .
C3_20 C 0.9904(6) 0.7924(7) 0.0139(5) 0.289(11) Uani 1 1 d D . . . .
C1_20 C 1.0338(5) 0.8337(5) 0.0148(5) 0.286(11) Uani 1 1 d D . . . .
H1_20 H 1.048990 0.849251 0.025900 0.343 Uiso 1 1 calc R U . . .
C5_20 C 1.0106(6) 0.8076(7) -0.0325(5) 0.307(14) Uani 1 1 d D . . . .
H5_20 H 1.009302 0.805826 -0.054057 0.368 Uiso 1 1 calc R U . . .
C2_20 C 1.0130(6) 0.8153(6) 0.0303(4) 0.278(12) Uani 1 1 d D . . . .
H2_20 H 1.014075 0.818159 0.051784 0.334 Uiso 1 1 calc R U . . .
N1_21 N 0.9300(6) 0.7308(5) 0.0637(5) 0.263(8) Uani 1 1 d D . . . .
C4_21 C 0.9797(5) 0.7604(6) 0.0625(6) 0.270(10) Uani 1 1 d D . . . .
H4_21 H 1.000177 0.767613 0.072765 0.325 Uiso 1 1 calc R U . . .
C3_21 C 0.9686(6) 0.7719(7) 0.0325(6) 0.284(12) Uani 1 1 d D . . . .
C1_21 C 0.9183(5) 0.7433(5) 0.0347(5) 0.272(11) Uani 1 1 d D . . . .
H1_21 H 0.896947 0.737780 0.025472 0.326 Uiso 1 1 calc R U . . .
C5_21 C 0.9607(6) 0.7381(7) 0.0775(4) 0.278(13) Uani 1 1 d D . . . .
H5_21 H 0.969101 0.728319 0.096920 0.334 Uiso 1 1 calc R U . . .
C2_21 C 0.9372(6) 0.7642(5) 0.0184(4) 0.229(9) Uani 1 1 d D . . . .
H2_21 H 0.928834 0.772729 -0.001434 0.275 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
F089 P001 F020 93.9(8) . . ?
F129 P001 F020 178.0(10) . . ?
F129 P001 F089 84.2(9) . . ?
F190 P001 F020 88.6(10) . . ?
F190 P001 F089 174.9(15) . . ?
F190 P001 F129 93.4(10) . . ?
F265 P001 F020 86.7(10) . . ?
F265 P001 F089 90.8(9) . . ?
F265 P001 F129 92.9(11) . . ?
F265 P001 F190 93.8(15) . . ?
F273 P001 F020 86.6(11) . . ?
F273 P001 F089 85.6(12) . . ?
F273 P001 F129 93.6(12) . . ?
F273 P001 F190 90.1(14) . . ?
F273 P001 F265 172.2(13) . . ?
F102 P004 F169 84.9(12) . . ?
F102 P004 F153 90.9(14) . . ?
F169 P004 F153 153(2) . . ?
F217 P004 F102 171.9(17) . . ?
F217 P004 F169 90.5(13) . . ?
F217 P004 F224 91.7(15) . . ?
F217 P004 F121 84.2(13) . . ?
F217 P004 F153 90.2(16) . . ?
F224 P004 F102 80.9(11) . . ?
F224 P004 F169 78.7(12) . . ?
F224 P004 F153 74(2) . . ?
F121 P004 F102 103.3(15) . . ?
F121 P004 F169 104(2) . . ?
F121 P004 F224 175.0(18) . . ?
F121 P004 F153 103(2) . . ?
F175 P005 F175 85.2(14) . 2_754 ?
F185 P005 F175 86.2(10) 2_754 2_754 ?
F185 P005 F175 81.6(10) . 2_754 ?
F185 P005 F175 81.6(10) 2_754 . ?
F185 P005 F175 86.2(10) . . ?
F185 P005 F185 163(2) . 2_754 ?
F229 P005 F175 91.7(10) 2_754 2_754 ?
F229 P005 F175 176.5(14) 2_754 . ?
F229 P005 F175 176.5(14) . 2_754 ?
F229 P005 F175 91.7(10) . . ?
F229 P005 F185 95.0(12) . 2_754 ?
F229 P005 F185 95.0(12) 2_754 . ?
F229 P005 F185 96.6(9) . . ?
F229 P005 F185 96.6(9) 2_754 2_754 ?
F229 P005 F229 91.4(19) 2_754 . ?
C142 O007 C2_5 110.7(18) . . ?
C110 O008 C6_4 115.5(15) . . ?
C1_9 O009 C18 120.8(17) . . ?
C2_3 O013 C183 117.8(17) . . ?
C1_10 O014 C087 118.6(16) . . ?
C2_4 O015 C187 121.6(15) . . ?
C39 N017 H017 116.0 . . ?
C39 N017 C4_13 128(4) . . ?
C4_13 N017 H017 116.0 . . ?
C4_8 O018 C261 118.6(17) . . ?
F242 P021 F301 175(3) . . ?
F242 P021 F306 97(2) . . ?
F242 P021 F23 81(3) . . ?
F285 P021 F242 102(4) . . ?
F285 P021 F301 82(3) . . ?
F285 P021 F306 88(3) . . ?
F285 P021 F23 88.7(19) . . ?
F301 P021 F306 79.7(19) . . ?
F23 P021 F301 102(3) . . ?
F23 P021 F306 176(3) . . ?
F44 P021 F242 78(2) . . ?
F44 P021 F285 161(5) . . ?
F44 P021 F301 97(5) . . ?
F44 P021 F306 73(3) . . ?
F44 P021 F23 110(5) . . ?
C079 N022 H022 117.5 . . ?
C079 N022 C3_5 125.0(16) . . ?
C3_5 N022 H022 117.5 . . ?
C213 N024 H024 117.2 . . ?
C213 N024 C4_9 126(3) . . ?
C4_9 N024 H024 117.2 . . ?
C6_3 O025 C086 119(2) . . ?
C046 N026 H026 116.2 . . ?
C046 N026 C3_4 128(2) . . ?
C3_4 N026 H026 116.2 . . ?
C5 N027 H027 115.5 . . ?
C5 N027 C4_11 129(3) . . ?
C4_11 N027 H027 115.4 . . ?
C121 N028 H028 123.1 . . ?
C121 N028 C5_2 114(2) . . ?
C5_2 N028 H028 123.1 . . ?
C154 O030 C140 111(2) . . ?
C126 N031 H031 117.1 . . ?
C126 N031 C4_10 126(2) . . ?
C4_10 N031 H031 117.1 . . ?
C3_9 O033 C277 135(2) . . ?
C1_14 O037 C195 106(2) . . ?
C2_8 O038 C199 119.4(17) . . ?
C136 N041 H041 116.5 . . ?
C136 N041 C1_7 127(2) . . ?
C1_7 N041 H041 116.6 . . ?
C6_5 O043 C232 123.8(17) . . ?
C2_7 O044 C173 105.3(18) . . ?
C2_6 O045 C251 122.9(19) . . ?
O002 C046 N026 126(3) . . ?
O002 C046 C5_3 111(3) . . ?
N026 C046 C5_3 123(2) . . ?
C131 O047 C121 104(2) . . ?
C218 N050 H050 117.2 . . ?
C5_6 N050 H050 117.2 . . ?
C5_6 N050 C218 125.7(19) . . ?
C3_11 O051 C180 118(2) . . ?
C3_12 O052 C46 123(2) . . ?
C3_13 O061 C287 147(3) . . ?
C3_14 O062 C12 139(2) . . ?
C156 N064 H064 112.5 . . ?
C156 N064 C4_16 135(3) . . ?
C4_16 N064 H064 112.5 . . ?
N1_18 C070 C182 102.1(16) . . ?
C1_15 O071 C228 118(2) . . ?
O006 C079 N022 124(2) . . ?
O006 C079 C5_4 120(2) . . ?
N022 C079 C5_4 115.1(19) . . ?
C1_16 O084 C206 125(3) . . ?
C9 N085 H085 112.9 . . ?
C9 N085 C4_12 134(3) . . ?
C4_12 N085 H085 112.9 . . ?
O025 C086 H08A 111.0 . . ?
O025 C086 H08B 110.9 . . ?
H08A C086 H08B 109.0 . . ?
C140 C086 O025 104(2) . . ?
C140 C086 H08A 111.0 . . ?
C140 C086 H08B 111.0 . . ?
O014 C087 H08C 109.4 . . ?
O014 C087 H08D 109.5 . . ?
O014 C087 H08E 109.5 . . ?
H08C C087 H08D 109.5 . . ?
H08C C087 H08E 109.5 . . ?
H08D C087 H08E 109.5 . . ?
C6_2 O088 C274 119.4(17) . . ?
O029 C096 N8 124(3) . . ?
O029 C096 C5_7 110(3) . . ?
N8 C096 C5_7 126(3) . . ?
C6_17 O104 C84 112(2) . . ?
C2_2 O106 C289 120.9(17) . . ?
O008 C110 H11A 109.5 . . ?
O008 C110 H11B 109.5 . . ?
O008 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C164 N113 H113 115.2 . . ?
C3_3 N113 H113 115.1 . . ?
C3_3 N113 C164 130(2) . . ?
C3_15 O115 C43 109(2) . . ?
C216 N117 H117 110.1 . . ?
C216 N117 C4_15 140(5) . . ?
C4_15 N117 H117 110.1 . . ?
C4_7 O118 C278 122.2(19) . . ?
N028 C121 O047 87(4) . . ?
O058 C121 N028 150(5) . . ?
O058 C121 O047 123(4) . . ?
C1_12 O123 C284 111(3) . . ?
O010 C126 N031 128(3) . . ?
O010 C126 C6_9 118(2) . . ?
N031 C126 C6_9 114(3) . . ?
C6 N130 H130 116.1 . . ?
C6 N130 C6_14 128(3) . . ?
C6_14 N130 H130 116.1 . . ?
O047 C131 C4_1 110(2) . . ?
O036 C136 N041 124(2) . . ?
O036 C136 C3_6 119(3) . . ?
N041 C136 C3_6 117(2) . . ?
O030 C140 C086 103(2) . . ?
O030 C140 H14A 111.1 . . ?
O030 C140 H14B 111.1 . . ?
C086 C140 H14A 111.1 . . ?
C086 C140 H14B 111.1 . . ?
H14A C140 H14B 109.0 . . ?
O007 C142 C8 106.1(19) . . ?
O3 C151 C270 103.3(11) . . ?
O030 C154 H15A 107.8 . . ?
O030 C154 H15B 107.8 . . ?
O030 C154 C223 118(3) . . ?
H15A C154 H15B 107.1 . . ?
C223 C154 H15A 107.8 . . ?
C223 C154 H15B 107.8 . . ?
N064 C156 C6_15 120(4) . . ?
O124 C156 N064 121(4) . . ?
O124 C156 C6_15 119(3) . . ?
C4_17 O160 C235 139(2) . . ?
O003 C164 N113 120(2) . . ?
O003 C164 C3_2 116(3) . . ?
N113 C164 C3_2 124(2) . . ?
C262 O170 C114 129(3) . . ?
C36 C173 O044 88(3) . . ?
O051 C180 C254 110(2) . . ?
C207 C182 C070 112.4(18) . . ?
O013 C183 C16 110.1(15) . . ?
O015 C187 H18A 109.5 . . ?
O015 C187 H18B 109.5 . . ?
O015 C187 H18C 109.5 . . ?
H18A C187 H18B 109.5 . . ?
H18A C187 H18C 109.5 . . ?
H18B C187 H18C 109.5 . . ?
H19A C191 H19B 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
O4 C191 H19A 109.5 . . ?
O4 C191 H19B 109.5 . . ?
O4 C191 H19C 109.4 . . ?
O037 C195 C13 94.0(19) . . ?
C303 O197 C244 111(3) . . ?
O038 C199 H19D 109.5 . . ?
O038 C199 H19E 109.5 . . ?
O038 C199 H19F 109.5 . . ?
H19D C199 H19E 109.5 . . ?
H19D C199 H19F 109.5 . . ?
H19E C199 H19F 109.5 . . ?
C8 O202 C293 98(3) . . ?
O084 C206 C298 109(2) . . ?
C182 C207 C253 116(2) . . ?
C1_11 O208 C3 128(2) . . ?
O14 C212 C18 112(2) . . ?
O023 C213 C5_8 109(2) . . ?
N024 C213 O023 126(4) . . ?
N024 C213 C5_8 124(4) . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C114 C214 H21A 109.5 . . ?
C114 C214 H21B 109.4 . . ?
C114 C214 H21C 109.5 . . ?
O083 C216 N117 107(7) . . ?
C4_14 C216 O083 112(3) . . ?
C4_14 C216 N117 141(6) . . ?
O016 C218 N050 119(2) . . ?
O016 C218 C5_5 127(3) . . ?
C5_5 C218 N050 113(2) . . ?
C154 C223 H22A 105.8 . . ?
C154 C223 H22B 105.9 . . ?
C154 C223 C252 126(3) . . ?
H22A C223 H22B 106.2 . . ?
C252 C223 H22A 105.8 . . ?
C252 C223 H22B 105.9 . . ?
O071 C228 H22C 109.4 . . ?
O071 C228 H22D 109.5 . . ?
O071 C228 H22E 109.5 . . ?
H22C C228 H22D 109.5 . . ?
H22C C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
O043 C232 H23A 108.5 . . ?
O043 C232 H23B 108.4 . . ?
H23A C232 H23B 107.5 . . ?
C244 C232 O043 115(3) . . ?
C244 C232 H23A 108.4 . . ?
C244 C232 H23B 108.5 . . ?
C20 C233 C17 105(3) . . ?
O160 C235 H23C 109.5 . . ?
O160 C235 H23D 109.5 . . ?
O160 C235 H23E 109.4 . . ?
H23C C235 H23D 109.5 . . ?
H23C C235 H23E 109.5 . . ?
H23D C235 H23E 109.5 . . ?
P021 F242 F44 47(3) . . ?
O197 C244 H24A 107.5 . . ?
O197 C244 H24B 107.6 . . ?
C232 C244 O197 119(3) . . ?
C232 C244 H24A 107.5 . . ?
C232 C244 H24B 107.6 . . ?
H24A C244 H24B 107.0 . . ?
O045 C251 H25A 109.4 . . ?
O045 C251 H25B 109.5 . . ?
O045 C251 H25C 109.4 . . ?
H25A C251 H25B 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C223 C252 H252 107.9 . . ?
C223 C252 C264 105(2) . . ?
C260 C252 C223 118(3) . . ?
C260 C252 H252 107.9 . . ?
C260 C252 C264 110(3) . . ?
C264 C252 H252 108.0 . . ?
C163 C253 C207 117(3) . . ?
O168 C254 C180 126(2) . . ?
N1_20 C259 C1 119(3) . . ?
C252 C260 H26A 109.5 . . ?
C252 C260 H26B 109.4 . . ?
C252 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
O018 C261 H26D 109.5 . . ?
O018 C261 H26E 109.4 . . ?
O018 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
O040 C262 O170 112(4) . . ?
O040 C262 C6_16 126(4) . . ?
O170 C262 C6_16 119(3) . . ?
C252 C264 H26G 109.5 . . ?
C252 C264 H26H 109.5 . . ?
C252 C264 H26I 109.5 . . ?
H26G C264 H26H 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
O138 C270 C151 132(2) . . ?
H27A C272 H27B 109.4 . . ?
H27A C272 H27C 109.4 . . ?
H27B C272 H27C 109.4 . . ?
O1 C272 H27A 109.6 . . ?
O1 C272 H27B 109.5 . . ?
O1 C272 H27C 109.4 . . ?
O088 C274 H27D 111.8 . . ?
O088 C274 H27E 112.0 . . ?
O088 C274 H27F 112.2 . . ?
H27D C274 H27E 106.9 . . ?
H27D C274 H27F 106.7 . . ?
H27E C274 H27F 106.8 . . ?
O033 C277 C286 106.1(15) . . ?
O123 C284 H28A 109.4 . . ?
O123 C284 H28B 109.5 . . ?
O123 C284 H28C 109.5 . . ?
H28A C284 H28B 109.5 . . ?
H28A C284 H28C 109.5 . . ?
H28B C284 H28C 109.5 . . ?
O271 C286 C277 146(4) . . ?
C10 N288 H288 107.2 . . ?
C1_17 N288 H288 107.2 . . ?
C1_17 N288 C10 146(3) . . ?
O106 C289 H28D 109.4 . . ?
O106 C289 H28E 109.4 . . ?
O106 C289 H28F 109.6 . . ?
H28D C289 H28E 109.5 . . ?
H28D C289 H28F 109.5 . . ?
H28E C289 H28F 109.5 . . ?
O202 C293 C26 145(4) . . ?
C123 C295 O14 92(3) . . ?
N1_21 C296 C104 105(3) . . ?
O227 C298 C206 174(2) . . ?
O197 C303 H30A 108.9 . . ?
O197 C303 H30B 108.9 . . ?
O197 C303 C166 114(3) . . ?
H30A C303 H30B 107.7 . . ?
C166 C303 H30A 108.9 . . ?
C166 C303 H30B 108.8 . . ?
C6_6 O1 C272 120.6(18) . . ?
C3_16 O3 C151 144(2) . . ?
C3_10 O4 C191 120.8(15) . . ?
O011 C5 N027 126(3) . . ?
O011 C5 C6_10 111(3) . . ?
N027 C5 C6_10 123(3) . . ?
O090 C6 N130 123(3) . . ?
O090 C6 C3_17 109(3) . . ?
N130 C6 C3_17 125(3) . . ?
C096 N8 H8 116.2 . . ?
C096 N8 C1_8 128(3) . . ?
C1_8 N8 H8 116.3 . . ?
N085 C9 C6_11 114(3) . . ?
O100 C9 N085 110(4) . . ?
O100 C9 C6_11 136(3) . . ?
N288 C10 O194 98(4) . . ?
C6_13 C10 O194 139(3) . . ?
C6_13 C10 N288 123(4) . . ?
N017 C39 O066 120(4) . . ?
N017 C39 C6_12 131(4) . . ?
O066 C39 C6_12 109(4) . . ?
O115 C43 H43A 109.5 . . ?
O115 C43 H43B 109.5 . . ?
O115 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C114 C113 H11D 109.4 . . ?
C114 C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
O170 C114 C214 106(3) . . ?
O170 C114 C2 104(4) . . ?
C214 C114 C2 116(4) . . ?
C113 C114 O170 121(4) . . ?
C113 C114 C214 112(4) . . ?
C113 C114 C2 98(3) . . ?
C19 C83 C15 107(5) . . ?
O104 C84 H84A 109.4 . . ?
O104 C84 H84B 109.5 . . ?
O104 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C259 C1 C169 112(4) . . ?
C253 C163 C130 112(3) . . ?
C114 C2 H2A 109.4 . . ?
C114 C2 H2B 109.5 . . ?
C114 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O208 C3 C257 122(3) . . ?
O202 C8 C142 109(3) . . ?
O052 C46 H46A 109.4 . . ?
O052 C46 H46B 109.5 . . ?
O052 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C4 C122 C130 111(4) . . ?
C163 C130 C122 100(3) . . ?
C173 C36 O276 101(4) . . ?
C166 C7 H7 102.3 . . ?
C160 C7 H7 101.9 . . ?
C160 C7 C166 113(3) . . ?
C160 C7 C179 110(4) . . ?
C179 C7 H7 103.2 . . ?
C179 C7 C166 123(5) . . ?
C303 C166 C7 120(3) . . ?
C303 C166 H16A 107.2 . . ?
C303 C166 H16B 107.2 . . ?
C7 C166 H16A 107.2 . . ?
C7 C166 H16B 107.2 . . ?
H16A C166 H16B 106.9 . . ?
C7 C160 H16C 109.7 . . ?
C7 C160 H16D 110.1 . . ?
C7 C160 H16E 110.4 . . ?
H16C C160 H16D 108.8 . . ?
H16C C160 H16E 108.9 . . ?
H16D C160 H16E 108.8 . . ?
C7 C179 H17A 128.2 . . ?
C7 C179 H17B 127.1 . . ?
C7 C179 H17C 125.8 . . ?
H17A C179 H17B 87.2 . . ?
H17A C179 H17C 86.7 . . ?
H17B C179 H17C 88.4 . . ?
P021 F44 F242 55(2) . . ?
C111 C11 C104 133(6) . . ?
C19 C20 C233 115(4) . . ?
C212 O14 C295 112(3) . . ?
C296 C104 C11 92(3) . . ?
C83 C19 C20 133(6) . . ?
O062 C12 C31 147.9(18) . . ?
N1_19 C17 C233 101(2) . . ?
O009 C18 C212 110.5(18) . . ?
C295 C123 C157 112(4) . . ?
C2_1 C1_1 H1_1 119.6 . . ?
C6_1 C1_1 H1_1 119.6 . . ?
C6_1 C1_1 C2_1 120.7(15) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 C6_1 119.8(14) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C5_1 C4_1 C131 120(2) . . ?
C3_1 C4_1 C131 118(2) . . ?
C3_1 C4_1 C5_1 120.9(14) . . ?
C1_1 C2_1 H2_1 119.5 . . ?
C3_1 C2_1 C1_1 121.0(14) . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C1_1 C6_1 C5_1 118.2(14) . . ?
C1_1 C6_1 H6_1 120.9 . . ?
C5_1 C6_1 H6_1 120.9 . . ?
C4_1 C3_1 C2_1 117.9(14) . . ?
C4_1 C3_1 H3_1 121.0 . . ?
C2_1 C3_1 H3_1 121.0 . . ?
C2_2 C1_2 H1_2 119.2 . . ?
C6_2 C1_2 H1_2 119.2 . . ?
C6_2 C1_2 C2_2 121.6(15) . . ?
C4_2 C5_2 N028 124.9(18) . . ?
C4_2 C5_2 C6_2 120.2(14) . . ?
C6_2 C5_2 N028 114.6(19) . . ?
C5_2 C4_2 H4_2 119.3 . . ?
C5_2 C4_2 C3_2 121.4(13) . . ?
C3_2 C4_2 H4_2 119.3 . . ?
O106 C2_2 C1_2 124.3(19) . . ?
O106 C2_2 C3_2 116.7(19) . . ?
C3_2 C2_2 C1_2 119.0(14) . . ?
O088 C6_2 C1_2 122(2) . . ?
O088 C6_2 C5_2 119(2) . . ?
C1_2 C6_2 C5_2 118.1(14) . . ?
C4_2 C3_2 C164 116(2) . . ?
C4_2 C3_2 C2_2 119.5(13) . . ?
C2_2 C3_2 C164 124(2) . . ?
C2_3 C1_3 H1_3 118.9 . . ?
C2_3 C1_3 C6_3 122.2(14) . . ?
C6_3 C1_3 H1_3 118.9 . . ?
C4_3 C5_3 C046 119(2) . . ?
C4_3 C5_3 C6_3 119.2(14) . . ?
C6_3 C5_3 C046 121(2) . . ?
C5_3 C4_3 H4_3 118.9 . . ?
C5_3 C4_3 C3_3 122.3(14) . . ?
C3_3 C4_3 H4_3 118.8 . . ?
C1_3 C2_3 O013 125.2(17) . . ?
C1_3 C2_3 C3_3 119.9(14) . . ?
C3_3 C2_3 O013 114.8(17) . . ?
O025 C6_3 C1_3 121(2) . . ?
O025 C6_3 C5_3 121(2) . . ?
C1_3 C6_3 C5_3 118.1(14) . . ?
N113 C3_3 C4_3 126.1(19) . . ?
N113 C3_3 C2_3 116(2) . . ?
C2_3 C3_3 C4_3 118.1(13) . . ?
C2_4 C1_4 H1_4 119.1 . . ?
C6_4 C1_4 H1_4 119.0 . . ?
C6_4 C1_4 C2_4 121.9(13) . . ?
C4_4 C5_4 C079 114.9(17) . . ?
C4_4 C5_4 C6_4 119.4(13) . . ?
C6_4 C5_4 C079 125.3(17) . . ?
C5_4 C4_4 H4_4 119.1 . . ?
C5_4 C4_4 C3_4 121.8(13) . . ?
C3_4 C4_4 H4_4 119.1 . . ?
O015 C2_4 C1_4 120.7(16) . . ?
O015 C2_4 C3_4 120.8(17) . . ?
C3_4 C2_4 C1_4 118.6(13) . . ?
C1_4 C6_4 O008 124.1(16) . . ?
C1_4 C6_4 C5_4 119.0(13) . . ?
C5_4 C6_4 O008 116.8(17) . . ?
C4_4 C3_4 N026 128.7(17) . . ?
C2_4 C3_4 N026 112.0(18) . . ?
C2_4 C3_4 C4_4 119.3(13) . . ?
C2_5 C1_5 H1_5 121.1 . . ?
C6_5 C1_5 H1_5 121.1 . . ?
C6_5 C1_5 C2_5 117.8(13) . . ?
C4_5 C5_5 C218 115(2) . . ?
C6_5 C5_5 C218 125.7(19) . . ?
C6_5 C5_5 C4_5 119.2(13) . . ?
C5_5 C4_5 H4_5 120.4 . . ?
C3_5 C4_5 C5_5 119.1(12) . . ?
C3_5 C4_5 H4_5 120.5 . . ?
C1_5 C2_5 O007 126.6(17) . . ?
C3_5 C2_5 O007 112.6(17) . . ?
C3_5 C2_5 C1_5 120.7(13) . . ?
C1_5 C6_5 O043 116.1(17) . . ?
C1_5 C6_5 C5_5 121.7(14) . . ?
C5_5 C6_5 O043 121.9(18) . . ?
C4_5 C3_5 N022 123.6(15) . . ?
C4_5 C3_5 C2_5 121.1(13) . . ?
C2_5 C3_5 N022 115.2(16) . . ?
C2_6 C1_6 H1_6 119.5 . . ?
C2_6 C1_6 C6_6 121.0(15) . . ?
C6_6 C1_6 H1_6 119.5 . . ?
C4_6 C5_6 N050 127(2) . . ?
C6_6 C5_6 N050 112(2) . . ?
C6_6 C5_6 C4_6 120.9(14) . . ?
C5_6 C4_6 H4_6 119.6 . . ?
C3_6 C4_6 C5_6 120.9(14) . . ?
C3_6 C4_6 H4_6 119.6 . . ?
O045 C2_6 C1_6 119(2) . . ?
O045 C2_6 C3_6 120(2) . . ?
C1_6 C2_6 C3_6 120.8(15) . . ?
O1 C6_6 C1_6 127(2) . . ?
O1 C6_6 C5_6 115(2) . . ?
C5_6 C6_6 C1_6 117.8(14) . . ?
C4_6 C3_6 C136 116(2) . . ?
C4_6 C3_6 C2_6 118.3(13) . . ?
C2_6 C3_6 C136 126(2) . . ?
C2_7 C1_7 N041 116(2) . . ?
C2_7 C1_7 C6_7 118.0(14) . . ?
C6_7 C1_7 N041 125(2) . . ?
C4_7 C5_7 C096 121(2) . . ?
C6_7 C5_7 C096 118(2) . . ?
C6_7 C5_7 C4_7 120.3(14) . . ?
C5_7 C4_7 O118 119.6(19) . . ?
C3_7 C4_7 O118 122.6(19) . . ?
C3_7 C4_7 C5_7 117.8(13) . . ?
O044 C2_7 C1_7 113.2(19) . . ?
C3_7 C2_7 O044 126.8(19) . . ?
C3_7 C2_7 C1_7 119.8(14) . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C5_7 C6_7 C1_7 121.1(14) . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C4_7 C3_7 H3_7 118.8 . . ?
C2_7 C3_7 C4_7 122.5(14) . . ?
C2_7 C3_7 H3_7 118.7 . . ?
C2_8 C1_8 N8 117(2) . . ?
C2_8 C1_8 C6_8 119.9(14) . . ?
C6_8 C1_8 N8 123(2) . . ?
C4_8 C5_8 C213 121(2) . . ?
C4_8 C5_8 C6_8 120.3(14) . . ?
C6_8 C5_8 C213 119(2) . . ?
C5_8 C4_8 O018 121.8(19) . . ?
C5_8 C4_8 C3_8 119.9(14) . . ?
C3_8 C4_8 O018 118.2(19) . . ?
C1_8 C2_8 O038 114.5(19) . . ?
C3_8 C2_8 O038 124.5(19) . . ?
C3_8 C2_8 C1_8 121.1(15) . . ?
C1_8 C6_8 C5_8 119.3(13) . . ?
C1_8 C6_8 H6_8 120.4 . . ?
C5_8 C6_8 H6_8 120.4 . . ?
C4_8 C3_8 H3_8 120.2 . . ?
C2_8 C3_8 C4_8 119.6(14) . . ?
C2_8 C3_8 H3_8 120.2 . . ?
C2_9 C1_9 O009 120.9(19) . . ?
C2_9 C1_9 C6_9 118.8(14) . . ?
C6_9 C1_9 O009 120.1(19) . . ?
C4_9 C5_9 H5_9 120.5 . . ?
C4_9 C5_9 C6_9 119.0(13) . . ?
C6_9 C5_9 H5_9 120.5 . . ?
C5_9 C4_9 N024 125(2) . . ?
C5_9 C4_9 C3_9 119.9(14) . . ?
C3_9 C4_9 N024 115(2) . . ?
C1_9 C2_9 H2_9 119.7 . . ?
C3_9 C2_9 C1_9 120.6(14) . . ?
C3_9 C2_9 H2_9 119.7 . . ?
C1_9 C6_9 C126 124(2) . . ?
C1_9 C6_9 C5_9 120.9(14) . . ?
C5_9 C6_9 C126 115(2) . . ?
C4_9 C3_9 O033 123.3(19) . . ?
C2_9 C3_9 O033 115.8(19) . . ?
C2_9 C3_9 C4_9 120.6(14) . . ?
C2_10 C1_10 O014 118.1(18) . . ?
C2_10 C1_10 C6_10 119.3(14) . . ?
C6_10 C1_10 O014 122.6(18) . . ?
C4_10 C5_10 H5_10 119.5 . . ?
C6_10 C5_10 H5_10 119.5 . . ?
C6_10 C5_10 C4_10 121.1(14) . . ?
C5_10 C4_10 N031 122.8(17) . . ?
C3_10 C4_10 N031 119.2(17) . . ?
C3_10 C4_10 C5_10 118.0(13) . . ?
C1_10 C2_10 H2_10 120.2 . . ?
C3_10 C2_10 C1_10 119.6(14) . . ?
C3_10 C2_10 H2_10 120.2 . . ?
C1_10 C6_10 C5 120(2) . . ?
C5_10 C6_10 C5 120(2) . . ?
C5_10 C6_10 C1_10 120.0(14) . . ?
C4_10 C3_10 O4 117.0(18) . . ?
C2_10 C3_10 O4 120.9(17) . . ?
C2_10 C3_10 C4_10 121.9(14) . . ?
C2_11 C1_11 O208 118(2) . . ?
C2_11 C1_11 C6_11 119.7(15) . . ?
C6_11 C1_11 O208 122(2) . . ?
C4_11 C5_11 H5_11 120.2 . . ?
C6_11 C5_11 H5_11 120.2 . . ?
C6_11 C5_11 C4_11 119.7(13) . . ?
C5_11 C4_11 N027 124.7(19) . . ?
C3_11 C4_11 N027 115.0(19) . . ?
C3_11 C4_11 C5_11 120.1(14) . . ?
C1_11 C2_11 H2_11 119.5 . . ?
C3_11 C2_11 C1_11 121.0(14) . . ?
C3_11 C2_11 H2_11 119.5 . . ?
C1_11 C6_11 C9 134(2) . . ?
C5_11 C6_11 C9 107(2) . . ?
C5_11 C6_11 C1_11 119.9(14) . . ?
C4_11 C3_11 O051 117(2) . . ?
C2_11 C3_11 O051 123(2) . . ?
C2_11 C3_11 C4_11 119.5(14) . . ?
O123 C1_12 C2_12 133(3) . . ?
O123 C1_12 C6_12 105(3) . . ?
C2_12 C1_12 C6_12 121.7(16) . . ?
C4_12 C5_12 H5_12 120.3 . . ?
C6_12 C5_12 H5_12 120.3 . . ?
C6_12 C5_12 C4_12 119.4(14) . . ?
C5_12 C4_12 N085 127(2) . . ?
C3_12 C4_12 N085 112(2) . . ?
C3_12 C4_12 C5_12 120.8(14) . . ?
C1_12 C2_12 H2_12 120.8 . . ?
C3_12 C2_12 C1_12 118.3(15) . . ?
C3_12 C2_12 H2_12 120.9 . . ?
C1_12 C6_12 C39 122(3) . . ?
C5_12 C6_12 C39 118(3) . . ?
C5_12 C6_12 C1_12 119.0(15) . . ?
O052 C3_12 C4_12 124(3) . . ?
O052 C3_12 C2_12 115(3) . . ?
C4_12 C3_12 C2_12 120.7(15) . . ?
C2_13 C1_13 O204 125(3) . . ?
C6_13 C1_13 O204 116(3) . . ?
C6_13 C1_13 C2_13 118.2(14) . . ?
C4_13 C5_13 H5_13 120.1 . . ?
C6_13 C5_13 H5_13 120.2 . . ?
C6_13 C5_13 C4_13 119.7(15) . . ?
C5_13 C4_13 N017 135(2) . . ?
C3_13 C4_13 N017 106(2) . . ?
C3_13 C4_13 C5_13 118.9(14) . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0(14) . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C10 C6_13 C1_13 135(3) . . ?
C10 C6_13 C5_13 103(3) . . ?
C5_13 C6_13 C1_13 121.7(15) . . ?
O061 C3_13 C4_13 123(2) . . ?
O061 C3_13 C2_13 116(2) . . ?
C2_13 C3_13 C4_13 121.2(14) . . ?
C2_14 C1_14 O037 125(2) . . ?
C2_14 C1_14 C6_14 120.4(16) . . ?
C6_14 C1_14 O037 114(2) . . ?
C4_14 C5_14 H5_14 120.1 . . ?
C4_14 C5_14 C6_14 119.9(14) . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C216 C4_14 C5_14 124(3) . . ?
C216 C4_14 C3_14 115(3) . . ?
C3_14 C4_14 C5_14 120.1(14) . . ?
C1_14 C2_14 H2_14 120.3 . . ?
C1_14 C2_14 C3_14 119.4(15) . . ?
C3_14 C2_14 H2_14 120.3 . . ?
C1_14 C6_14 N130 119(2) . . ?
C1_14 C6_14 C5_14 119.5(15) . . ?
C5_14 C6_14 N130 122(2) . . ?
C4_14 C3_14 O062 125(2) . . ?
C4_14 C3_14 C2_14 120.7(14) . . ?
C2_14 C3_14 O062 114(2) . . ?
O071 C1_15 C2_15 123(2) . . ?
O071 C1_15 C6_15 118(2) . . ?
C6_15 C1_15 C2_15 118.2(15) . . ?
C4_15 C5_15 H5_15 119.8 . . ?
C4_15 C5_15 C6_15 120.4(14) . . ?
C6_15 C5_15 H5_15 119.8 . . ?
C5_15 C4_15 N117 120(2) . . ?
C5_15 C4_15 C3_15 119.2(14) . . ?
C3_15 C4_15 N117 120(2) . . ?
C1_15 C2_15 H2_15 119.7 . . ?
C3_15 C2_15 C1_15 120.6(15) . . ?
C3_15 C2_15 H2_15 119.7 . . ?
C1_15 C6_15 C156 126(2) . . ?
C5_15 C6_15 C156 113(2) . . ?
C5_15 C6_15 C1_15 120.7(15) . . ?
O115 C3_15 C4_15 110(2) . . ?
O115 C3_15 C2_15 130(3) . . ?
C2_15 C3_15 C4_15 120.6(14) . . ?
C2_16 C1_16 O084 124(3) . . ?
C2_16 C1_16 C6_16 118.8(15) . . ?
C6_16 C1_16 O084 117(3) . . ?
C4_16 C5_16 H5_16 120.1 . . ?
C6_16 C5_16 H5_16 120.0 . . ?
C6_16 C5_16 C4_16 119.9(15) . . ?
N064 C4_16 C5_16 118(2) . . ?
N064 C4_16 C3_16 123(2) . . ?
C5_16 C4_16 C3_16 118.5(14) . . ?
C1_16 C2_16 H2_16 119.9 . . ?
C3_16 C2_16 C1_16 120.3(14) . . ?
C3_16 C2_16 H2_16 119.8 . . ?
C1_16 C6_16 C262 122(3) . . ?
C5_16 C6_16 C262 116(3) . . ?
C5_16 C6_16 C1_16 121.1(15) . . ?
C4_16 C3_16 O3 117(2) . . ?
C2_16 C3_16 O3 122(2) . . ?
C2_16 C3_16 C4_16 120.9(14) . . ?
N288 C1_17 C6_17 126(3) . . ?
C2_17 C1_17 N288 115(3) . . ?
C2_17 C1_17 C6_17 119.2(15) . . ?
C4_17 C5_17 H5_17 120.4 . . ?
C4_17 C5_17 C6_17 119.3(15) . . ?
C6_17 C5_17 H5_17 120.4 . . ?
O160 C4_17 C5_17 100(3) . . ?
O160 C4_17 C3_17 139(3) . . ?
C5_17 C4_17 C3_17 119.7(15) . . ?
C1_17 C2_17 H2_17 120.1 . . ?
C3_17 C2_17 C1_17 119.8(15) . . ?
C3_17 C2_17 H2_17 120.1 . . ?
C1_17 C6_17 O104 106(2) . . ?
C1_17 C6_17 C5_17 120.3(15) . . ?
C5_17 C6_17 O104 133(2) . . ?
C4_17 C3_17 C6 112(3) . . ?
C4_17 C3_17 C2_17 120.4(15) . . ?
C2_17 C3_17 C6 127(3) . . ?
C1_18 N1_18 C070 115.6(16) . . ?
C1_18 N1_18 C5_18 119.8(14) . . ?
C5_18 N1_18 C070 124.2(17) . . ?
C3_18 C4_18 H4_18 120.2 . . ?
C5_18 C4_18 H4_18 120.2 . . ?
C5_18 C4_18 C3_18 119.7(13) . . ?
C4_18 C3_18 C3_19 119.6(16) . . ?
C2_18 C3_18 C4_18 118.6(12) . . ?
C2_18 C3_18 C3_19 121.7(16) . . ?
N1_18 C1_18 H1_18 119.5 . . ?
N1_18 C1_18 C2_18 121.0(14) . . ?
C2_18 C1_18 H1_18 119.5 . . ?
N1_18 C5_18 C4_18 121.1(14) . . ?
N1_18 C5_18 H5_18 119.4 . . ?
C4_18 C5_18 H5_18 119.4 . . ?
C3_18 C2_18 C1_18 119.6(13) . . ?
C3_18 C2_18 H2_18 120.2 . . ?
C1_18 C2_18 H2_18 120.2 . . ?
C1_19 N1_19 C17 119(2) . . ?
C5_19 N1_19 C17 121(2) . . ?
C5_19 N1_19 C1_19 118.5(15) . . ?
C3_19 C4_19 H4_19 119.6 . . ?
C5_19 C4_19 H4_19 119.7 . . ?
C5_19 C4_19 C3_19 120.7(13) . . ?
C4_19 C3_19 C3_18 119.6(16) . . ?
C2_19 C3_19 C3_18 122.2(16) . . ?
C2_19 C3_19 C4_19 118.1(13) . . ?
N1_19 C1_19 H1_19 118.3 . . ?
N1_19 C1_19 C2_19 123.4(15) . . ?
C2_19 C1_19 H1_19 118.3 . . ?
N1_19 C5_19 C4_19 120.9(15) . . ?
N1_19 C5_19 H5_19 119.5 . . ?
C4_19 C5_19 H5_19 119.5 . . ?
C3_19 C2_19 C1_19 118.3(13) . . ?
C3_19 C2_19 H2_19 120.9 . . ?
C1_19 C2_19 H2_19 120.9 . . ?
C1_20 N1_20 C259 121(2) . . ?
C5_20 N1_20 C259 119(2) . . ?
C5_20 N1_20 C1_20 120.0(17) . . ?
C3_20 C4_20 H4_20 120.6 . . ?
C3_20 C4_20 C5_20 118.8(14) . . ?
C5_20 C4_20 H4_20 120.6 . . ?
C4_20 C3_20 C3_21 123(2) . . ?
C2_20 C3_20 C4_20 119.6(14) . . ?
C2_20 C3_20 C3_21 117(2) . . ?
N1_20 C1_20 H1_20 119.4 . . ?
N1_20 C1_20 C2_20 121.2(15) . . ?
C2_20 C1_20 H1_20 119.4 . . ?
N1_20 C5_20 C4_20 120.9(16) . . ?
N1_20 C5_20 H5_20 119.6 . . ?
C4_20 C5_20 H5_20 119.6 . . ?
C3_20 C2_20 H2_20 120.3 . . ?
C1_20 C2_20 C3_20 119.4(14) . . ?
C1_20 C2_20 H2_20 120.3 . . ?
C1_21 N1_21 C296 116(2) . . ?
C5_21 N1_21 C296 124(2) . . ?
C5_21 N1_21 C1_21 120.6(17) . . ?
C3_21 C4_21 H4_21 119.7 . . ?
C3_21 C4_21 C5_21 120.6(14) . . ?
C5_21 C4_21 H4_21 119.7 . . ?
C4_21 C3_21 C3_20 122(2) . . ?
C4_21 C3_21 C2_21 119.6(14) . . ?
C2_21 C3_21 C3_20 118(2) . . ?
N1_21 C1_21 H1_21 119.1 . . ?
N1_21 C1_21 C2_21 121.7(16) . . ?
C2_21 C1_21 H1_21 119.1 . . ?
N1_21 C5_21 C4_21 119.1(16) . . ?
N1_21 C5_21 H5_21 120.5 . . ?
C4_21 C5_21 H5_21 120.5 . . ?
C3_21 C2_21 C1_21 118.1(14) . . ?
C3_21 C2_21 H2_21 121.0 . . ?
C1_21 C2_21 H2_21 121.0 . . ?
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
P001 F020 1.593(15) . ?
P001 F089 1.591(16) . ?
P001 F129 1.542(17) . ?
P001 F190 1.532(19) . ?
P001 F265 1.466(18) . ?
P001 F273 1.42(2) . ?
O002 C046 1.251(18) . ?
O003 C164 1.23(2) . ?
P004 F102 1.576(16) . ?
P004 F169 1.73(2) . ?
P004 F217 1.445(17) . ?
P004 F224 1.53(2) . ?
P004 F121 1.49(3) . ?
P004 F153 1.81(3) . ?
P005 F175 1.70(2) 2_754 ?
P005 F175 1.70(2) . ?
P005 F185 1.600(19) 2_754 ?
P005 F185 1.600(19) . ?
P005 F229 1.537(17) 2_754 ?
P005 F229 1.537(17) . ?
O006 C079 1.227(18) . ?
O007 C142 1.38(2) . ?
O007 C2_5 1.399(17) . ?
O008 C110 1.365(16) . ?
O008 C6_4 1.388(16) . ?
O009 C18 1.48(2) . ?
O009 C1_9 1.384(17) . ?
O010 C126 1.26(3) . ?
O011 C5 1.26(3) . ?
O013 C183 1.574(18) . ?
O013 C2_3 1.414(17) . ?
O014 C087 1.436(17) . ?
O014 C1_10 1.412(19) . ?
O015 C187 1.415(17) . ?
O015 C2_4 1.332(15) . ?
O016 C218 1.18(2) . ?
N017 H017 0.8600 . ?
N017 C39 1.23(5) . ?
N017 C4_13 1.45(4) . ?
O018 C261 1.465(19) . ?
O018 C4_8 1.408(18) . ?
P021 F242 1.41(4) . ?
P021 F285 1.29(3) . ?
P021 F301 1.54(4) . ?
P021 F306 1.75(4) . ?
P021 F23 1.48(3) . ?
P021 F44 1.25(7) . ?
N022 H022 0.8600 . ?
N022 C079 1.37(2) . ?
N022 C3_5 1.481(18) . ?
O023 C213 1.37(3) . ?
N024 H024 0.8600 . ?
N024 C213 1.23(2) . ?
N024 C4_9 1.42(2) . ?
O025 C086 1.47(2) . ?
O025 C6_3 1.335(18) . ?
N026 H026 0.8600 . ?
N026 C046 1.26(2) . ?
N026 C3_4 1.387(18) . ?
N027 H027 0.8600 . ?
N027 C5 1.28(3) . ?
N027 C4_11 1.42(2) . ?
N028 H028 0.8600 . ?
N028 C121 1.46(4) . ?
N028 C5_2 1.49(2) . ?
O029 C096 1.24(2) . ?
O030 C140 1.43(2) . ?
O030 C154 1.33(2) . ?
N031 H031 0.8600 . ?
N031 C126 1.31(3) . ?
N031 C4_10 1.42(2) . ?
O033 C277 1.47(2) . ?
O033 C3_9 1.463(19) . ?
O036 C136 1.19(2) . ?
O037 C195 1.496(17) . ?
O037 C1_14 1.47(2) . ?
O038 C199 1.49(2) . ?
O038 C2_8 1.47(2) . ?
O040 C262 1.27(3) . ?
N041 H041 0.8600 . ?
N041 C136 1.37(2) . ?
N041 C1_7 1.39(2) . ?
O043 C232 1.46(2) . ?
O043 C6_5 1.386(18) . ?
O044 C173 1.57(4) . ?
O044 C2_7 1.36(2) . ?
O045 C251 1.43(2) . ?
O045 C2_6 1.32(2) . ?
C046 C5_3 1.54(3) . ?
O047 C121 1.64(5) . ?
O047 C131 1.35(2) . ?
N050 H050 0.8600 . ?
N050 C218 1.52(3) . ?
N050 C5_6 1.45(2) . ?
O051 C180 1.42(2) . ?
O051 C3_11 1.388(18) . ?
O052 C46 1.48(2) . ?
O052 C3_12 1.29(2) . ?
O058 C121 0.99(5) . ?
O061 C287 1.47(2) . ?
O061 C3_13 1.31(2) . ?
O062 C12 1.468(15) . ?
O062 C3_14 1.427(16) . ?
N064 H064 0.8600 . ?
N064 C156 1.31(3) . ?
N064 C4_16 1.38(3) . ?
O066 C39 1.41(3) . ?
C070 C182 1.556(16) . ?
C070 N1_18 1.446(19) . ?
O071 C228 1.45(2) . ?
O071 C1_15 1.36(2) . ?
C079 C5_4 1.59(2) . ?
O083 C216 1.36(7) . ?
O084 C206 1.45(3) . ?
O084 C1_16 1.38(2) . ?
N085 H085 0.8600 . ?
N085 C9 1.37(3) . ?
N085 C4_12 1.58(2) . ?
C086 H08A 0.9700 . ?
C086 H08B 0.9700 . ?
C086 C140 1.46(2) . ?
C087 H08C 0.9600 . ?
C087 H08D 0.9600 . ?
C087 H08E 0.9600 . ?
O088 C274 1.52(2) . ?
O088 C6_2 1.321(19) . ?
O090 C6 1.33(3) . ?
C096 N8 1.29(3) . ?
C096 C5_7 1.54(3) . ?
O100 C9 1.23(3) . ?
O104 C84 1.66(3) . ?
O104 C6_17 1.48(2) . ?
O106 C289 1.51(2) . ?
O106 C2_2 1.354(19) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
N113 H113 0.8600 . ?
N113 C164 1.36(3) . ?
N113 C3_3 1.35(2) . ?
O115 C43 1.35(3) . ?
O115 C3_15 1.31(3) . ?
N117 H117 0.8600 . ?
N117 C216 1.36(5) . ?
N117 C4_15 1.42(2) . ?
O118 C278 1.54(3) . ?
O118 C4_7 1.410(19) . ?
O123 C284 1.43(4) . ?
O123 C1_12 1.26(3) . ?
O124 C156 1.14(4) . ?
C126 C6_9 1.58(3) . ?
N130 H130 0.8600 . ?
N130 C6 1.37(3) . ?
N130 C6_14 1.51(3) . ?
C131 C4_1 1.53(2) . ?
C136 C3_6 1.44(3) . ?
O138 C270 1.57(3) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C142 C8 1.67(3) . ?
C151 C270 1.87(3) . ?
C151 O3 1.80(3) . ?
C154 H15A 0.9700 . ?
C154 H15B 0.9700 . ?
C154 C223 1.47(3) . ?
C156 C6_15 1.51(4) . ?
C157 C123 1.53(2) . ?
O160 C235 1.49(2) . ?
O160 C4_17 1.24(3) . ?
C164 C3_2 1.54(3) . ?
O168 C254 1.43(3) . ?
O170 C262 1.31(3) . ?
O170 C114 1.47(3) . ?
C173 C36 1.55(2) . ?
C180 C254 1.54(3) . ?
C182 C207 1.525(16) . ?
C183 C16 1.668(18) . ?
C187 H18A 0.9600 . ?
C187 H18B 0.9600 . ?
C187 H18C 0.9600 . ?
C191 H19A 0.9600 . ?
C191 H19B 0.9600 . ?
C191 H19C 0.9600 . ?
C191 O4 1.474(17) . ?
O194 C10 1.45(4) . ?
C195 C13 1.68(3) . ?
O197 C244 1.49(3) . ?
O197 C303 1.33(3) . ?
C199 H19D 0.9600 . ?
C199 H19E 0.9600 . ?
C199 H19F 0.9600 . ?
O202 C293 1.46(2) . ?
O202 C8 1.410(17) . ?
O204 C1_13 1.452(18) . ?
C206 C298 1.80(4) . ?
C207 C253 1.591(17) . ?
O208 C3 1.489(19) . ?
O208 C1_11 1.42(2) . ?
C212 O14 1.43(3) . ?
C212 C18 1.65(3) . ?
C213 C5_8 1.50(3) . ?
C214 H21A 0.9600 . ?
C214 H21B 0.9600 . ?
C214 H21C 0.9600 . ?
C214 C114 1.46(4) . ?
C216 C4_14 1.34(9) . ?
C218 C5_5 1.45(3) . ?
C223 H22A 0.9700 . ?
C223 H22B 0.9700 . ?
C223 C252 1.58(3) . ?
O227 C298 1.55(4) . ?
C228 H22C 0.9600 . ?
C228 H22D 0.9600 . ?
C228 H22E 0.9600 . ?
C232 H23A 0.9700 . ?
C232 H23B 0.9700 . ?
C232 C244 1.37(3) . ?
C233 C20 1.585(19) . ?
C233 C17 1.62(4) . ?
C235 H23C 0.9600 . ?
C235 H23D 0.9600 . ?
C235 H23E 0.9600 . ?
F242 F44 1.68(6) . ?
C244 H24A 0.9700 . ?
C244 H24B 0.9700 . ?
C251 H25A 0.9600 . ?
C251 H25B 0.9600 . ?
C251 H25C 0.9600 . ?
C252 H252 0.9800 . ?
C252 C260 1.38(2) . ?
C252 C264 1.67(3) . ?
C253 C163 1.529(19) . ?
C257 C3 1.58(2) . ?
C259 C1 1.520(19) . ?
C259 N1_20 1.45(3) . ?
C260 H26A 0.9600 . ?
C260 H26B 0.9600 . ?
C260 H26C 0.9600 . ?
C261 H26D 0.9600 . ?
C261 H26E 0.9600 . ?
C261 H26F 0.9600 . ?
C262 C6_16 1.54(5) . ?
C264 H26G 0.9600 . ?
C264 H26H 0.9600 . ?
C264 H26I 0.9600 . ?
O271 C286 1.55(2) . ?
C272 H27A 0.9602 . ?
C272 H27B 0.9602 . ?
C272 H27C 0.9602 . ?
C272 O1 1.403(19) . ?
C274 H27D 0.9853 . ?
C274 H27E 0.9857 . ?
C274 H27F 0.9863 . ?
O276 C36 1.83(6) . ?
C277 C286 1.560(18) . ?
C284 H28A 0.9600 . ?
C284 H28B 0.9600 . ?
C284 H28C 0.9600 . ?
N288 H288 0.8600 . ?
N288 C10 1.40(3) . ?
N288 C1_17 1.38(3) . ?
C289 H28D 0.9600 . ?
C289 H28E 0.9600 . ?
C289 H28F 0.9600 . ?
C293 C26 1.57(2) . ?
C295 O14 1.528(19) . ?
C295 C123 1.52(2) . ?
C296 C104 1.53(2) . ?
C296 N1_21 1.47(3) . ?
C303 H30A 0.9700 . ?
C303 H30B 0.9700 . ?
C303 C166 1.531(19) . ?
O1 C6_6 1.35(2) . ?
O3 C3_16 1.39(2) . ?
O4 C3_10 1.399(19) . ?
C5 C6_10 1.64(3) . ?
C6 C3_17 1.39(3) . ?
N8 H8 0.8600 . ?
N8 C1_8 1.40(3) . ?
C9 C6_11 1.45(4) . ?
C10 C6_13 1.24(5) . ?
C39 C6_12 1.58(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C113 C114 1.40(5) . ?
C114 C2 1.62(5) . ?
C83 C19 1.57(2) . ?
C83 C15 1.55(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C111 C11 1.53(2) . ?
C1 C169 1.64(5) . ?
C163 C130 1.53(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C122 C130 1.55(2) . ?
C122 C4 1.54(2) . ?
C7 H7 0.9800 . ?
C7 C166 1.576(19) . ?
C7 C160 1.53(2) . ?
C7 C179 1.54(2) . ?
C166 H16A 0.9700 . ?
C166 H16B 0.9700 . ?
C160 H16C 0.9661 . ?
C160 H16D 0.9664 . ?
C160 H16E 0.9666 . ?
C179 H17A 1.1521 . ?
C179 H17B 1.1395 . ?
C179 H17C 1.1265 . ?
C11 C104 1.55(2) . ?
C20 C19 1.57(2) . ?
C31 C12 1.590(16) . ?
C17 N1_19 1.45(3) . ?
C1_1 H1_1 0.9300 . ?
C1_1 C2_1 1.377(11) . ?
C1_1 C6_1 1.379(11) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C4_1 1.381(11) . ?
C5_1 C6_1 1.388(11) . ?
C4_1 C3_1 1.372(11) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.376(11) . ?
C6_1 H6_1 0.9300 . ?
C3_1 H3_1 0.9300 . ?
C1_2 H1_2 0.9300 . ?
C1_2 C2_2 1.380(11) . ?
C1_2 C6_2 1.378(11) . ?
C5_2 C4_2 1.363(11) . ?
C5_2 C6_2 1.379(11) . ?
C4_2 H4_2 0.9300 . ?
C4_2 C3_2 1.367(10) . ?
C2_2 C3_2 1.375(11) . ?
C1_3 H1_3 0.9300 . ?
C1_3 C2_3 1.362(10) . ?
C1_3 C6_3 1.373(11) . ?
C5_3 C4_3 1.371(11) . ?
C5_3 C6_3 1.378(11) . ?
C4_3 H4_3 0.9300 . ?
C4_3 C3_3 1.374(11) . ?
C2_3 C3_3 1.365(11) . ?
C1_4 H1_4 0.9300 . ?
C1_4 C2_4 1.382(10) . ?
C1_4 C6_4 1.367(10) . ?
C5_4 C4_4 1.360(10) . ?
C5_4 C6_4 1.376(10) . ?
C4_4 H4_4 0.9300 . ?
C4_4 C3_4 1.376(11) . ?
C2_4 C3_4 1.373(10) . ?
C1_5 H1_5 0.9300 . ?
C1_5 C2_5 1.384(11) . ?
C1_5 C6_5 1.372(11) . ?
C5_5 C4_5 1.388(10) . ?
C5_5 C6_5 1.384(11) . ?
C4_5 H4_5 0.9300 . ?
C4_5 C3_5 1.365(10) . ?
C2_5 C3_5 1.376(10) . ?
C1_6 H1_6 0.9300 . ?
C1_6 C2_6 1.370(11) . ?
C1_6 C6_6 1.378(11) . ?
C5_6 C4_6 1.376(11) . ?
C5_6 C6_6 1.373(11) . ?
C4_6 H4_6 0.9300 . ?
C4_6 C3_6 1.370(11) . ?
C2_6 C3_6 1.372(11) . ?
C1_7 C2_7 1.378(11) . ?
C1_7 C6_7 1.384(11) . ?
C5_7 C4_7 1.376(11) . ?
C5_7 C6_7 1.373(10) . ?
C4_7 C3_7 1.369(11) . ?
C2_7 C3_7 1.364(11) . ?
C6_7 H6_7 0.9300 . ?
C3_7 H3_7 0.9300 . ?
C1_8 C2_8 1.368(11) . ?
C1_8 C6_8 1.375(11) . ?
C5_8 C4_8 1.373(11) . ?
C5_8 C6_8 1.383(11) . ?
C4_8 C3_8 1.375(11) . ?
C2_8 C3_8 1.363(11) . ?
C6_8 H6_8 0.9300 . ?
C3_8 H3_8 0.9300 . ?
C1_9 C2_9 1.371(11) . ?
C1_9 C6_9 1.375(11) . ?
C5_9 H5_9 0.9300 . ?
C5_9 C4_9 1.370(11) . ?
C5_9 C6_9 1.390(11) . ?
C4_9 C3_9 1.375(11) . ?
C2_9 H2_9 0.9300 . ?
C2_9 C3_9 1.363(11) . ?
C1_10 C2_10 1.374(11) . ?
C1_10 C6_10 1.381(11) . ?
C5_10 H5_10 0.9300 . ?
C5_10 C4_10 1.374(10) . ?
C5_10 C6_10 1.371(10) . ?
C4_10 C3_10 1.370(11) . ?
C2_10 H2_10 0.9300 . ?
C2_10 C3_10 1.370(11) . ?
C1_11 C2_11 1.367(11) . ?
C1_11 C6_11 1.373(11) . ?
C5_11 H5_11 0.9300 . ?
C5_11 C4_11 1.382(11) . ?
C5_11 C6_11 1.372(11) . ?
C4_11 C3_11 1.370(11) . ?
C2_11 H2_11 0.9300 . ?
C2_11 C3_11 1.363(11) . ?
C1_12 C2_12 1.380(11) . ?
C1_12 C6_12 1.381(11) . ?
C5_12 H5_12 0.9300 . ?
C5_12 C4_12 1.381(11) . ?
C5_12 C6_12 1.379(11) . ?
C4_12 C3_12 1.367(11) . ?
C2_12 H2_12 0.9300 . ?
C2_12 C3_12 1.376(11) . ?
C1_13 C2_13 1.384(11) . ?
C1_13 C6_13 1.374(11) . ?
C5_13 H5_13 0.9300 . ?
C5_13 C4_13 1.377(11) . ?
C5_13 C6_13 1.369(11) . ?
C4_13 C3_13 1.375(11) . ?
C2_13 H2_13 0.9300 . ?
C2_13 C3_13 1.369(11) . ?
C1_14 C2_14 1.370(11) . ?
C1_14 C6_14 1.377(11) . ?
C5_14 H5_14 0.9300 . ?
C5_14 C4_14 1.369(11) . ?
C5_14 C6_14 1.379(11) . ?
C4_14 C3_14 1.363(11) . ?
C2_14 H2_14 0.9300 . ?
C2_14 C3_14 1.372(11) . ?
C1_15 C2_15 1.388(11) . ?
C1_15 C6_15 1.384(11) . ?
C5_15 H5_15 0.9300 . ?
C5_15 C4_15 1.368(11) . ?
C5_15 C6_15 1.380(11) . ?
C4_15 C3_15 1.375(11) . ?
C2_15 H2_15 0.9300 . ?
C2_15 C3_15 1.375(11) . ?
C1_16 C2_16 1.370(11) . ?
C1_16 C6_16 1.373(11) . ?
C5_16 H5_16 0.9300 . ?
C5_16 C4_16 1.377(11) . ?
C5_16 C6_16 1.368(11) . ?
C4_16 C3_16 1.383(11) . ?
C2_16 H2_16 0.9300 . ?
C2_16 C3_16 1.368(11) . ?
C1_17 C2_17 1.371(11) . ?
C1_17 C6_17 1.379(11) . ?
C5_17 H5_17 0.9300 . ?
C5_17 C4_17 1.360(11) . ?
C5_17 C6_17 1.379(11) . ?
C4_17 C3_17 1.364(11) . ?
C2_17 H2_17 0.9300 . ?
C2_17 C3_17 1.369(11) . ?
N1_18 C1_18 1.336(11) . ?
N1_18 C5_18 1.344(11) . ?
C4_18 H4_18 0.9300 . ?
C4_18 C3_18 1.378(10) . ?
C4_18 C5_18 1.370(10) . ?
C3_18 C2_18 1.373(10) . ?
C3_18 C3_19 1.480(19) . ?
C1_18 H1_18 0.9300 . ?
C1_18 C2_18 1.381(10) . ?
C5_18 H5_18 0.9300 . ?
C2_18 H2_18 0.9300 . ?
N1_19 C1_19 1.335(11) . ?
N1_19 C5_19 1.335(11) . ?
C4_19 H4_19 0.9300 . ?
C4_19 C3_19 1.384(11) . ?
C4_19 C5_19 1.371(11) . ?
C3_19 C2_19 1.371(11) . ?
C1_19 H1_19 0.9300 . ?
C1_19 C2_19 1.379(11) . ?
C5_19 H5_19 0.9300 . ?
C2_19 H2_19 0.9300 . ?
N1_20 C1_20 1.346(11) . ?
N1_20 C5_20 1.343(11) . ?
C4_20 H4_20 0.9300 . ?
C4_20 C3_20 1.377(11) . ?
C4_20 C5_20 1.387(11) . ?
C3_20 C2_20 1.375(11) . ?
C3_20 C3_21 1.52(3) . ?
C1_20 H1_20 0.9300 . ?
C1_20 C2_20 1.369(11) . ?
C5_20 H5_20 0.9300 . ?
C2_20 H2_20 0.9300 . ?
N1_21 C1_21 1.353(11) . ?
N1_21 C5_21 1.340(12) . ?
C4_21 H4_21 0.9300 . ?
C4_21 C3_21 1.372(11) . ?
C4_21 C5_21 1.386(11) . ?
C3_21 C2_21 1.374(11) . ?
C1_21 H1_21 0.9300 . ?
C1_21 C2_21 1.381(11) . ?
C5_21 H5_21 0.9300 . ?
C2_21 H2_21 0.9300 . ?
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
O002 C046 C5_3 C4_3 -1(2) . . . . ?
O002 C046 C5_3 C6_3 -175.7(17) . . . . ?
O003 C164 C3_2 C4_2 -6(3) . . . . ?
O003 C164 C3_2 C2_2 179.2(16) . . . . ?
O006 C079 C5_4 C4_4 1(2) . . . . ?
O006 C079 C5_4 C6_4 -170.8(17) . . . . ?
O007 C142 C8 O202 91(3) . . . . ?
O007 C2_5 C3_5 N022 -4.5(17) . . . . ?
O007 C2_5 C3_5 C4_5 178.8(17) . . . . ?
O009 C1_9 C2_9 C3_9 179.1(18) . . . . ?
O009 C1_9 C6_9 C126 -5(3) . . . . ?
O009 C1_9 C6_9 C5_9 179.0(18) . . . . ?
O010 C126 C6_9 C1_9 -177.6(19) . . . . ?
O010 C126 C6_9 C5_9 -2(3) . . . . ?
O011 C5 C6_10 C1_10 169.2(18) . . . . ?
O011 C5 C6_10 C5_10 -10(3) . . . . ?
O013 C2_3 C3_3 N113 2.5(19) . . . . ?
O013 C2_3 C3_3 C4_3 -179.9(15) . . . . ?
O014 C1_10 C2_10 C3_10 179.0(17) . . . . ?
O014 C1_10 C6_10 C5 1(3) . . . . ?
O014 C1_10 C6_10 C5_10 -180.0(17) . . . . ?
O015 C2_4 C3_4 N026 2.1(17) . . . . ?
O015 C2_4 C3_4 C4_4 -179.2(15) . . . . ?
O016 C218 C5_5 C4_5 11(3) . . . . ?
O016 C218 C5_5 C6_5 -165(2) . . . . ?
N017 C39 C6_12 C1_12 -6(5) . . . . ?
N017 C39 C6_12 C5_12 179(3) . . . . ?
N017 C4_13 C3_13 O061 2(3) . . . . ?
N017 C4_13 C3_13 C2_13 179(2) . . . . ?
O018 C4_8 C3_8 C2_8 -178.3(14) . . . . ?
N022 C079 C5_4 C4_4 -176.4(14) . . . . ?
N022 C079 C5_4 C6_4 11(2) . . . . ?
O023 C213 C5_8 C4_8 -178.2(18) . . . . ?
O023 C213 C5_8 C6_8 8(3) . . . . ?
N024 C213 C5_8 C4_8 -7(3) . . . . ?
N024 C213 C5_8 C6_8 179.9(19) . . . . ?
N024 C4_9 C3_9 O033 3(3) . . . . ?
N024 C4_9 C3_9 C2_9 175.6(16) . . . . ?
O025 C086 C140 O030 -177.5(15) . . . . ?
N026 C046 C5_3 C4_3 178.8(19) . . . . ?
N026 C046 C5_3 C6_3 5(3) . . . . ?
N027 C5 C6_10 C1_10 -6(3) . . . . ?
N027 C5 C6_10 C5_10 175(2) . . . . ?
N027 C4_11 C3_11 O051 -2(2) . . . . ?
N027 C4_11 C3_11 C2_11 -177.1(15) . . . . ?
N028 C5_2 C4_2 C3_2 177.1(17) . . . . ?
N028 C5_2 C6_2 O088 6(3) . . . . ?
N028 C5_2 C6_2 C1_2 179.7(19) . . . . ?
O029 C096 N8 C1_8 -2(4) . . . . ?
O029 C096 C5_7 C4_7 -168.6(17) . . . . ?
O029 C096 C5_7 C6_7 17(3) . . . . ?
O030 C154 C223 C252 -178(2) . . . . ?
N031 C126 C6_9 C1_9 -3(3) . . . . ?
N031 C126 C6_9 C5_9 173.2(17) . . . . ?
N031 C4_10 C3_10 O4 -2(2) . . . . ?
N031 C4_10 C3_10 C2_10 -177.5(15) . . . . ?
O033 C277 C286 O271 -89(6) . . . . ?
O036 C136 C3_6 C4_6 -3(3) . . . . ?
O036 C136 C3_6 C2_6 178.6(18) . . . . ?
O037 C1_14 C2_14 C3_14 179.6(19) . . . . ?
O037 C1_14 C6_14 N130 -4(2) . . . . ?
O037 C1_14 C6_14 C5_14 -179.1(17) . . . . ?
O038 C2_8 C3_8 C4_8 -179.1(18) . . . . ?
O040 C262 C6_16 C1_16 -174(3) . . . . ?
O040 C262 C6_16 C5_16 17(4) . . . . ?
N041 C136 C3_6 C4_6 174.5(19) . . . . ?
N041 C136 C3_6 C2_6 -4(3) . . . . ?
N041 C1_7 C2_7 O044 -1(2) . . . . ?
N041 C1_7 C2_7 C3_7 174.8(19) . . . . ?
N041 C1_7 C6_7 C5_7 -178(2) . . . . ?
O043 C232 C244 O197 -53(5) . . . . ?
O044 C173 C36 O276 -84(3) . . . . ?
O044 C2_7 C3_7 C4_7 176.4(18) . . . . ?
O045 C2_6 C3_6 C136 -1(2) . . . . ?
O045 C2_6 C3_6 C4_6 -179(2) . . . . ?
C046 N026 C3_4 C4_4 -3(3) . . . . ?
C046 N026 C3_4 C2_4 175.4(17) . . . . ?
C046 C5_3 C4_3 C3_3 -173.9(16) . . . . ?
C046 C5_3 C6_3 O025 -7(3) . . . . ?
C046 C5_3 C6_3 C1_3 176.9(16) . . . . ?
O047 C131 C4_1 C5_1 -162.9(18) . . . . ?
O047 C131 C4_1 C3_1 5(3) . . . . ?
N050 C218 C5_5 C4_5 -173.2(14) . . . . ?
N050 C218 C5_5 C6_5 12(3) . . . . ?
N050 C5_6 C4_6 C3_6 -174.3(18) . . . . ?
N050 C5_6 C6_6 O1 -6(3) . . . . ?
N050 C5_6 C6_6 C1_6 179.2(18) . . . . ?
O051 C180 C254 O168 69(3) . . . . ?
N064 C156 C6_15 C1_15 -14(4) . . . . ?
N064 C156 C6_15 C5_15 169(2) . . . . ?
N064 C4_16 C3_16 O3 -8(3) . . . . ?
N064 C4_16 C3_16 C2_16 178(2) . . . . ?
O066 C39 C6_12 C1_12 179(2) . . . . ?
O066 C39 C6_12 C5_12 4(3) . . . . ?
C070 C182 C207 C253 -176.7(16) . . . . ?
C070 N1_18 C1_18 C2_18 -173.4(15) . . . . ?
C070 N1_18 C5_18 C4_18 170.9(18) . . . . ?
O071 C1_15 C2_15 C3_15 176(2) . . . . ?
O071 C1_15 C6_15 C156 6(4) . . . . ?
O071 C1_15 C6_15 C5_15 -177.8(19) . . . . ?
C079 N022 C3_5 C4_5 -6(2) . . . . ?
C079 N022 C3_5 C2_5 177.7(13) . . . . ?
C079 C5_4 C4_4 C3_4 -173.9(13) . . . . ?
C079 C5_4 C6_4 O008 -3(2) . . . . ?
C079 C5_4 C6_4 C1_4 173.5(14) . . . . ?
O083 C216 C4_14 C5_14 -14(6) . . . . ?
O083 C216 C4_14 C3_14 172(3) . . . . ?
O084 C1_16 C2_16 C3_16 175(2) . . . . ?
O084 C1_16 C6_16 C262 11(3) . . . . ?
O084 C1_16 C6_16 C5_16 -180(2) . . . . ?
N085 C9 C6_11 C1_11 -4(4) . . . . ?
N085 C9 C6_11 C5_11 177.2(19) . . . . ?
N085 C4_12 C3_12 O052 -2(3) . . . . ?
N085 C4_12 C3_12 C2_12 -177.2(16) . . . . ?
C086 O025 C6_3 C1_3 2(3) . . . . ?
C086 O025 C6_3 C5_3 -173.9(18) . . . . ?
C087 O014 C1_10 C2_10 3(2) . . . . ?
C087 O014 C1_10 C6_10 -177.6(16) . . . . ?
O090 C6 C3_17 C4_17 170(2) . . . . ?
O090 C6 C3_17 C2_17 -18(3) . . . . ?
C096 N8 C1_8 C2_8 162(2) . . . . ?
C096 N8 C1_8 C6_8 -15(4) . . . . ?
C096 C5_7 C4_7 O118 6(3) . . . . ?
C096 C5_7 C4_7 C3_7 -175.6(16) . . . . ?
C096 C5_7 C6_7 C1_7 -178.3(16) . . . . ?
O100 C9 C6_11 C1_11 172(3) . . . . ?
O100 C9 C6_11 C5_11 -7(4) . . . . ?
O106 C2_2 C3_2 C164 -7(2) . . . . ?
O106 C2_2 C3_2 C4_2 179.1(19) . . . . ?
C110 O008 C6_4 C1_4 2(2) . . . . ?
C110 O008 C6_4 C5_4 178.4(15) . . . . ?
N113 C164 C3_2 C4_2 177.1(19) . . . . ?
N113 C164 C3_2 C2_2 3(3) . . . . ?
N117 C216 C4_14 C5_14 177(5) . . . . ?
N117 C216 C4_14 C3_14 2(8) . . . . ?
N117 C4_15 C3_15 O115 -5(4) . . . . ?
N117 C4_15 C3_15 C2_15 177.6(18) . . . . ?
O118 C4_7 C3_7 C2_7 174.9(16) . . . . ?
C121 N028 C5_2 C4_2 -18(3) . . . . ?
C121 N028 C5_2 C6_2 156.6(19) . . . . ?
C121 O047 C131 C4_1 -172.4(16) . . . . ?
O123 C1_12 C2_12 C3_12 178(4) . . . . ?
O123 C1_12 C6_12 C39 8(4) . . . . ?
O123 C1_12 C6_12 C5_12 -177(3) . . . . ?
O124 C156 C6_15 C1_15 165(3) . . . . ?
O124 C156 C6_15 C5_15 -12(4) . . . . ?
C126 N031 C4_10 C5_10 -3(3) . . . . ?
C126 N031 C4_10 C3_10 176.4(17) . . . . ?
N130 C6 C3_17 C4_17 9(4) . . . . ?
N130 C6 C3_17 C2_17 -179(2) . . . . ?
C131 O047 C121 N028 177.9(15) . . . . ?
C131 O047 C121 O058 -4(5) . . . . ?
C131 C4_1 C3_1 C2_1 179.4(16) . . . . ?
C136 N041 C1_7 C2_7 176.8(18) . . . . ?
C136 N041 C1_7 C6_7 -13(3) . . . . ?
C140 O030 C154 C223 177.7(18) . . . . ?
C142 O007 C2_5 C1_5 -10(2) . . . . ?
C142 O007 C2_5 C3_5 171.9(17) . . . . ?
C151 O3 C3_16 C4_16 -174(2) . . . . ?
C151 O3 C3_16 C2_16 0(3) . . . . ?
C154 O030 C140 C086 -173.7(19) . . . . ?
C154 C223 C252 C260 175(2) . . . . ?
C154 C223 C252 C264 -62(3) . . . . ?
C156 N064 C4_16 C5_16 -5(4) . . . . ?
C156 N064 C4_16 C3_16 -179(3) . . . . ?
O160 C4_17 C3_17 C6 -9(5) . . . . ?
O160 C4_17 C3_17 C2_17 179(4) . . . . ?
C164 N113 C3_3 C4_3 0(3) . . . . ?
C164 N113 C3_3 C2_3 177.1(19) . . . . ?
O170 C262 C6_16 C1_16 28(4) . . . . ?
O170 C262 C6_16 C5_16 -142(3) . . . . ?
C173 O044 C2_7 C1_7 -168.2(18) . . . . ?
C173 O044 C2_7 C3_7 17(2) . . . . ?
C180 O051 C3_11 C4_11 -174.2(17) . . . . ?
C180 O051 C3_11 C2_11 0(2) . . . . ?
C182 C070 N1_18 C1_18 -80.3(15) . . . . ?
C182 C070 N1_18 C5_18 106.7(16) . . . . ?
C182 C207 C253 C163 160(2) . . . . ?
C183 O013 C2_3 C1_3 2(2) . . . . ?
C183 O013 C2_3 C3_3 -177.4(16) . . . . ?
C187 O015 C2_4 C1_4 8(2) . . . . ?
C187 O015 C2_4 C3_4 -172.1(13) . . . . ?
C191 O4 C3_10 C4_10 -176.5(16) . . . . ?
C191 O4 C3_10 C2_10 -1(2) . . . . ?
O194 C10 C6_13 C1_13 160(3) . . . . ?
O194 C10 C6_13 C5_13 -10(5) . . . . ?
C195 O037 C1_14 C2_14 -8(2) . . . . ?
C195 O037 C1_14 C6_14 172.7(19) . . . . ?
O197 C303 C166 C7 172(4) . . . . ?
C199 O038 C2_8 C1_8 -175.8(16) . . . . ?
C199 O038 C2_8 C3_8 3(2) . . . . ?
O204 C1_13 C2_13 C3_13 179(3) . . . . ?
O204 C1_13 C6_13 C10 8(5) . . . . ?
O204 C1_13 C6_13 C5_13 177(3) . . . . ?
C206 O084 C1_16 C2_16 -12(3) . . . . ?
C206 O084 C1_16 C6_16 162(2) . . . . ?
C207 C253 C163 C130 180(2) . . . . ?
O208 C1_11 C2_11 C3_11 -178.8(16) . . . . ?
O208 C1_11 C6_11 C9 1(4) . . . . ?
O208 C1_11 C6_11 C5_11 -180.0(17) . . . . ?
C213 N024 C4_9 C5_9 -9(3) . . . . ?
C213 N024 C4_9 C3_9 173.0(19) . . . . ?
C213 C5_8 C4_8 O018 4(3) . . . . ?
C213 C5_8 C4_8 C3_8 -176.2(17) . . . . ?
C213 C5_8 C6_8 C1_8 176.4(17) . . . . ?
C216 N117 C4_15 C5_15 -14(5) . . . . ?
C216 N117 C4_15 C3_15 176(4) . . . . ?
C216 C4_14 C3_14 O062 0(5) . . . . ?
C216 C4_14 C3_14 C2_14 175(3) . . . . ?
C218 N050 C5_6 C4_6 -15(3) . . . . ?
C218 N050 C5_6 C6_6 170.9(16) . . . . ?
C218 C5_5 C4_5 C3_5 -179.6(16) . . . . ?
C218 C5_5 C6_5 O043 -4(3) . . . . ?
C218 C5_5 C6_5 C1_5 -176.9(19) . . . . ?
C228 O071 C1_15 C2_15 3(3) . . . . ?
C228 O071 C1_15 C6_15 178.7(19) . . . . ?
C232 O043 C6_5 C1_5 1(3) . . . . ?
C232 O043 C6_5 C5_5 -173(2) . . . . ?
C233 C20 C19 C83 111(8) . . . . ?
C233 C17 N1_19 C1_19 113(2) . . . . ?
C233 C17 N1_19 C5_19 -79(3) . . . . ?
C235 O160 C4_17 C5_17 -6(5) . . . . ?
C235 O160 C4_17 C3_17 -174(3) . . . . ?
C244 O197 C303 C166 174(3) . . . . ?
C251 O045 C2_6 C1_6 -6(3) . . . . ?
C251 O045 C2_6 C3_6 173.7(16) . . . . ?
C253 C163 C130 C122 -178(3) . . . . ?
C259 N1_20 C1_20 C2_20 -170(3) . . . . ?
C259 N1_20 C5_20 C4_20 168(3) . . . . ?
C261 O018 C4_8 C5_8 160.7(19) . . . . ?
C261 O018 C4_8 C3_8 -20(2) . . . . ?
C262 O170 C114 C214 52(6) . . . . ?
C262 O170 C114 C113 -77(5) . . . . ?
C262 O170 C114 C2 175(3) . . . . ?
C270 C151 O3 C3_16 -142(3) . . . . ?
C272 O1 C6_6 C1_6 -4(4) . . . . ?
C272 O1 C6_6 C5_6 -177.5(19) . . . . ?
C274 O088 C6_2 C1_2 6(3) . . . . ?
C274 O088 C6_2 C5_2 179(2) . . . . ?
C277 O033 C3_9 C4_9 -174(2) . . . . ?
C277 O033 C3_9 C2_9 13(3) . . . . ?
C278 O118 C4_7 C5_7 171.3(18) . . . . ?
C278 O118 C4_7 C3_7 -7(3) . . . . ?
C284 O123 C1_12 C2_12 -3(5) . . . . ?
C284 O123 C1_12 C6_12 176(2) . . . . ?
F285 P021 F242 F44 160(5) . . . . ?
F285 P021 F44 F242 -91(14) . . . . ?
C287 O061 C3_13 C4_13 129(6) . . . . ?
C287 O061 C3_13 C2_13 -48(7) . . . . ?
N288 C10 C6_13 C1_13 -11(6) . . . . ?
N288 C10 C6_13 C5_13 179(2) . . . . ?
N288 C1_17 C2_17 C3_17 -173(2) . . . . ?
N288 C1_17 C6_17 O104 -7(3) . . . . ?
N288 C1_17 C6_17 C5_17 172(2) . . . . ?
C289 O106 C2_2 C1_2 2(3) . . . . ?
C289 O106 C2_2 C3_2 -178.1(17) . . . . ?
C293 O202 C8 C142 151(2) . . . . ?
C296 N1_21 C1_21 C2_21 -177(2) . . . . ?
C296 N1_21 C5_21 C4_21 -180(3) . . . . ?
F301 P021 F44 F242 -178(3) . . . . ?
C303 O197 C244 C232 173(4) . . . . ?
F306 P021 F242 F44 71(3) . . . . ?
F306 P021 F44 F242 -101(2) . . . . ?
O3 C151 C270 O138 116(2) . . . . ?
C5 N027 C4_11 C5_11 12(4) . . . . ?
C5 N027 C4_11 C3_11 -172(2) . . . . ?
C6 N130 C6_14 C1_14 173(2) . . . . ?
C6 N130 C6_14 C5_14 -12(3) . . . . ?
N8 C096 C5_7 C4_7 8(3) . . . . ?
N8 C096 C5_7 C6_7 -167(2) . . . . ?
N8 C1_8 C2_8 O038 2(2) . . . . ?
N8 C1_8 C2_8 C3_8 -176.5(19) . . . . ?
N8 C1_8 C6_8 C5_8 175.0(19) . . . . ?
C9 N085 C4_12 C5_12 8(3) . . . . ?
C9 N085 C4_12 C3_12 -175(2) . . . . ?
C10 N288 C1_17 C2_17 -16(4) . . . . ?
C10 N288 C1_17 C6_17 172(3) . . . . ?
F23 P021 F242 F44 -113(4) . . . . ?
F23 P021 F44 F242 76(3) . . . . ?
C39 N017 C4_13 C5_13 1(6) . . . . ?
C39 N017 C4_13 C3_13 -180(3) . . . . ?
C43 O115 C3_15 C4_15 171(3) . . . . ?
C43 O115 C3_15 C2_15 -11(4) . . . . ?
C114 O170 C262 O040 26(5) . . . . ?
C114 O170 C262 C6_16 -173(3) . . . . ?
C84 O104 C6_17 C1_17 168.2(18) . . . . ?
C84 O104 C6_17 C5_17 -11(3) . . . . ?
C111 C11 C104 C296 77(7) . . . . ?
C1 C259 N1_20 C1_20 75(4) . . . . ?
C1 C259 N1_20 C5_20 -96(3) . . . . ?
C3 O208 C1_11 C2_11 20(3) . . . . ?
C3 O208 C1_11 C6_11 -156(3) . . . . ?
C8 O202 C293 C26 -84(8) . . . . ?
C46 O052 C3_12 C4_12 176(2) . . . . ?
C46 O052 C3_12 C2_12 -9(3) . . . . ?
C4 C122 C130 C163 -170(3) . . . . ?
C160 C7 C166 C303 177(4) . . . . ?
C179 C7 C166 C303 41(6) . . . . ?
C20 C233 C17 N1_19 177(3) . . . . ?
O14 C212 C18 O009 -76(2) . . . . ?
O14 C295 C123 C157 170(3) . . . . ?
C104 C296 N1_21 C1_21 -73(3) . . . . ?
C104 C296 N1_21 C5_21 111(3) . . . . ?
C12 O062 C3_14 C4_14 -178(3) . . . . ?
C12 O062 C3_14 C2_14 6(3) . . . . ?
C15 C83 C19 C20 129(7) . . . . ?
C17 C233 C20 C19 68(4) . . . . ?
C17 N1_19 C1_19 C2_19 169(2) . . . . ?
C17 N1_19 C5_19 C4_19 -169(2) . . . . ?
C18 O009 C1_9 C2_9 -27(2) . . . . ?
C18 O009 C1_9 C6_9 148.7(19) . . . . ?
C18 C212 O14 C295 176(3) . . . . ?
C123 C295 O14 C212 180(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 5.4(19) . . . . ?
C5_1 C4_1 C3_1 C2_1 -13(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -6(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 2(2) . . . . ?
C6_1 C5_1 C4_1 C131 -179(2) . . . . ?
C6_1 C5_1 C4_1 C3_1 14(3) . . . . ?
C1_2 C2_2 C3_2 C164 173.0(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.4(17) . . . . ?
C5_2 N028 C121 O047 -177.1(15) . . . . ?
C5_2 N028 C121 O058 7(9) . . . . ?
C5_2 C4_2 C3_2 C164 -174.3(17) . . . . ?
C5_2 C4_2 C3_2 C2_2 1(3) . . . . ?
C4_2 C5_2 C6_2 O088 -180(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -6(3) . . . . ?
C2_2 C1_2 C6_2 O088 179(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 5(3) . . . . ?
C6_2 C1_2 C2_2 O106 178(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1(2) . . . . ?
C6_2 C5_2 C4_2 C3_2 3(3) . . . . ?
C1_3 C2_3 C3_3 N113 -177.2(17) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.4(17) . . . . ?
C5_3 C4_3 C3_3 N113 175.3(19) . . . . ?
C5_3 C4_3 C3_3 C2_3 -2(2) . . . . ?
C4_3 C5_3 C6_3 O025 178.4(18) . . . . ?
C4_3 C5_3 C6_3 C1_3 3(3) . . . . ?
C2_3 O013 C183 C16 -163.6(19) . . . . ?
C2_3 C1_3 C6_3 O025 179.9(18) . . . . ?
C2_3 C1_3 C6_3 C5_3 -4(3) . . . . ?
C6_3 O025 C086 C140 174.6(18) . . . . ?
C6_3 C1_3 C2_3 O013 -176.8(17) . . . . ?
C6_3 C1_3 C2_3 C3_3 2.8(18) . . . . ?
C6_3 C5_3 C4_3 C3_3 1(3) . . . . ?
C3_3 N113 C164 O003 7(3) . . . . ?
C3_3 N113 C164 C3_2 -176.6(18) . . . . ?
C1_4 C2_4 C3_4 N026 -178.4(14) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.3(15) . . . . ?
C5_4 C4_4 C3_4 N026 178.7(16) . . . . ?
C5_4 C4_4 C3_4 C2_4 0(2) . . . . ?
C4_4 C5_4 C6_4 O008 -174.9(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 2(2) . . . . ?
C2_4 C1_4 C6_4 O008 175.2(13) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1(2) . . . . ?
C6_4 C1_4 C2_4 O015 179.7(16) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.3(16) . . . . ?
C6_4 C5_4 C4_4 C3_4 -1(3) . . . . ?
C3_4 N026 C046 O002 1(3) . . . . ?
C3_4 N026 C046 C5_3 -178.9(16) . . . . ?
C1_5 C2_5 C3_5 N022 177.4(14) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.7(17) . . . . ?
C5_5 C4_5 C3_5 N022 -176.6(14) . . . . ?
C5_5 C4_5 C3_5 C2_5 0(2) . . . . ?
C4_5 C5_5 C6_5 O043 -179.0(17) . . . . ?
C4_5 C5_5 C6_5 C1_5 8(3) . . . . ?
C2_5 O007 C142 C8 172.4(18) . . . . ?
C2_5 C1_5 C6_5 O043 179.2(14) . . . . ?
C2_5 C1_5 C6_5 C5_5 -7(3) . . . . ?
C6_5 O043 C232 C244 -104(3) . . . . ?
C6_5 C1_5 C2_5 O007 -175(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 3.1(18) . . . . ?
C6_5 C5_5 C4_5 C3_5 -4(3) . . . . ?
C3_5 N022 C079 O006 4(2) . . . . ?
C3_5 N022 C079 C5_4 -178.2(12) . . . . ?
C1_6 C2_6 C3_6 C136 180(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 1.2(18) . . . . ?
C5_6 N050 C218 O016 -2(3) . . . . ?
C5_6 N050 C218 C5_5 -178.7(17) . . . . ?
C5_6 C4_6 C3_6 C136 179(2) . . . . ?
C5_6 C4_6 C3_6 C2_6 -3(3) . . . . ?
C4_6 C5_6 C6_6 O1 179(2) . . . . ?
C4_6 C5_6 C6_6 C1_6 4(3) . . . . ?
C2_6 C1_6 C6_6 O1 -179(2) . . . . ?
C2_6 C1_6 C6_6 C5_6 -6(3) . . . . ?
C6_6 C1_6 C2_6 O045 -177(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 3(2) . . . . ?
C6_6 C5_6 C4_6 C3_6 0(3) . . . . ?
C1_7 N041 C136 O036 4(4) . . . . ?
C1_7 N041 C136 C3_6 -173(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.8(18) . . . . ?
C5_7 C096 N8 C1_8 -177.5(18) . . . . ?
C5_7 C4_7 C3_7 C2_7 -3(2) . . . . ?
C4_7 C5_7 C6_7 C1_7 7(3) . . . . ?
C2_7 O044 C173 C36 -174(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 -8(3) . . . . ?
C6_7 C1_7 C2_7 O044 -171.3(17) . . . . ?
C6_7 C1_7 C2_7 C3_7 4.0(17) . . . . ?
C6_7 C5_7 C4_7 O118 -179.5(18) . . . . ?
C6_7 C5_7 C4_7 C3_7 -1(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.3(18) . . . . ?
C5_8 C4_8 C3_8 C2_8 1(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 3(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 -2(2) . . . . ?
C6_8 C1_8 C2_8 O038 179.4(16) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.5(18) . . . . ?
C6_8 C5_8 C4_8 O018 177.0(16) . . . . ?
C6_8 C5_8 C4_8 C3_8 -3(3) . . . . ?
C1_9 O009 C18 C212 107(2) . . . . ?
C1_9 C2_9 C3_9 O033 173.6(18) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.4(19) . . . . ?
C5_9 C4_9 C3_9 O033 -174.8(19) . . . . ?
C5_9 C4_9 C3_9 C2_9 -2(3) . . . . ?
C4_9 N024 C213 O023 -5(3) . . . . ?
C4_9 N024 C213 C5_8 -174.9(19) . . . . ?
C4_9 C5_9 C6_9 C126 -172.6(18) . . . . ?
C4_9 C5_9 C6_9 C1_9 3(3) . . . . ?
C2_9 C1_9 C6_9 C126 170.6(17) . . . . ?
C2_9 C1_9 C6_9 C5_9 -5(3) . . . . ?
C6_9 C1_9 C2_9 C3_9 3.2(18) . . . . ?
C6_9 C5_9 C4_9 N024 -177.2(17) . . . . ?
C6_9 C5_9 C4_9 C3_9 0(3) . . . . ?
C3_9 O033 C277 C286 161(2) . . . . ?
C1_10 C2_10 C3_10 O4 -176.1(17) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.6(17) . . . . ?
C5_10 C4_10 C3_10 O4 177.9(15) . . . . ?
C5_10 C4_10 C3_10 C2_10 2(2) . . . . ?
C4_10 N031 C126 O010 -3(3) . . . . ?
C4_10 N031 C126 C6_9 -177.2(17) . . . . ?
C4_10 C5_10 C6_10 C5 -178.2(15) . . . . ?
C4_10 C5_10 C6_10 C1_10 3(3) . . . . ?
C2_10 C1_10 C6_10 C5 180.0(14) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1(3) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.0(17) . . . . ?
C6_10 C5_10 C4_10 N031 176.5(17) . . . . ?
C6_10 C5_10 C4_10 C3_10 -3(3) . . . . ?
C1_11 O208 C3 C257 119(3) . . . . ?
C1_11 C2_11 C3_11 O051 -173.1(16) . . . . ?
C1_11 C2_11 C3_11 C4_11 1.2(18) . . . . ?
C5_11 C4_11 C3_11 O051 173.8(16) . . . . ?
C5_11 C4_11 C3_11 C2_11 -1(3) . . . . ?
C4_11 N027 C5 O011 4(4) . . . . ?
C4_11 N027 C5 C6_10 178.3(16) . . . . ?
C4_11 C5_11 C6_11 C9 175.1(18) . . . . ?
C4_11 C5_11 C6_11 C1_11 -4(3) . . . . ?
C2_11 C1_11 C6_11 C9 -174(2) . . . . ?
C2_11 C1_11 C6_11 C5_11 4(3) . . . . ?
C6_11 C1_11 C2_11 C3_11 -3.0(19) . . . . ?
C6_11 C5_11 C4_11 N027 178.1(19) . . . . ?
C6_11 C5_11 C4_11 C3_11 2(3) . . . . ?
C3_11 O051 C180 C254 -178.4(18) . . . . ?
C1_12 C2_12 C3_12 O052 -176(3) . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.3(19) . . . . ?
C5_12 C4_12 C3_12 O052 174(2) . . . . ?
C5_12 C4_12 C3_12 C2_12 -1(3) . . . . ?
C4_12 N085 C9 O100 2(4) . . . . ?
C4_12 N085 C9 C6_11 179.5(18) . . . . ?
C4_12 C5_12 C6_12 C39 172(2) . . . . ?
C4_12 C5_12 C6_12 C1_12 -3(4) . . . . ?
C2_12 C1_12 C6_12 C39 -173(2) . . . . ?
C2_12 C1_12 C6_12 C5_12 2(3) . . . . ?
C6_12 C1_12 C2_12 C3_12 -1(2) . . . . ?
C6_12 C5_12 C4_12 N085 178.3(19) . . . . ?
C6_12 C5_12 C4_12 C3_12 2(3) . . . . ?
C1_13 C2_13 C3_13 O061 178(2) . . . . ?
C1_13 C2_13 C3_13 C4_13 1(2) . . . . ?
C5_13 C4_13 C3_13 O061 -179(3) . . . . ?
C5_13 C4_13 C3_13 C2_13 -2(3) . . . . ?
C4_13 N017 C39 O066 -6(5) . . . . ?
C4_13 N017 C39 C6_12 180(2) . . . . ?
C4_13 C5_13 C6_13 C10 177(2) . . . . ?
C4_13 C5_13 C6_13 C1_13 5(5) . . . . ?
C2_13 C1_13 C6_13 C10 -175(4) . . . . ?
C2_13 C1_13 C6_13 C5_13 -6(4) . . . . ?
C6_13 C1_13 C2_13 C3_13 3(2) . . . . ?
C6_13 C5_13 C4_13 N017 178(3) . . . . ?
C6_13 C5_13 C4_13 C3_13 -1(4) . . . . ?
C1_14 O037 C195 C13 173.1(15) . . . . ?
C1_14 C2_14 C3_14 O062 175.7(19) . . . . ?
C1_14 C2_14 C3_14 C4_14 0(2) . . . . ?
C5_14 C4_14 C3_14 O062 -175(2) . . . . ?
C5_14 C4_14 C3_14 C2_14 0(4) . . . . ?
C4_14 C5_14 C6_14 N130 -176(2) . . . . ?
C4_14 C5_14 C6_14 C1_14 -1(4) . . . . ?
C2_14 C1_14 C6_14 N130 176.7(15) . . . . ?
C2_14 C1_14 C6_14 C5_14 1(3) . . . . ?
C6_14 N130 C6 O090 20(4) . . . . ?
C6_14 N130 C6 C3_17 178(2) . . . . ?
C6_14 C1_14 C2_14 C3_14 -0.9(19) . . . . ?
C6_14 C5_14 C4_14 C216 -174(4) . . . . ?
C6_14 C5_14 C4_14 C3_14 0(4) . . . . ?
C3_14 O062 C12 C31 -165(3) . . . . ?
C1_15 C2_15 C3_15 O115 -180(3) . . . . ?
C1_15 C2_15 C3_15 C4_15 -3(2) . . . . ?
C5_15 C4_15 C3_15 O115 -176(2) . . . . ?
C5_15 C4_15 C3_15 C2_15 6(4) . . . . ?
C4_15 N117 C216 O083 7(6) . . . . ?
C4_15 N117 C216 C4_14 177(5) . . . . ?
C4_15 C5_15 C6_15 C156 -178(2) . . . . ?
C4_15 C5_15 C6_15 C1_15 6(3) . . . . ?
C2_15 C1_15 C6_15 C156 -178(2) . . . . ?
C2_15 C1_15 C6_15 C5_15 -2(3) . . . . ?
C6_15 C1_15 C2_15 C3_15 0.2(19) . . . . ?
C6_15 C5_15 C4_15 N117 -179.1(17) . . . . ?
C6_15 C5_15 C4_15 C3_15 -8(4) . . . . ?
C1_16 O084 C206 C298 173(2) . . . . ?
C1_16 C2_16 C3_16 O3 -174.4(19) . . . . ?
C1_16 C2_16 C3_16 C4_16 -0.7(19) . . . . ?
C5_16 C4_16 C3_16 O3 178(2) . . . . ?
C5_16 C4_16 C3_16 C2_16 4(3) . . . . ?
C4_16 N064 C156 O124 12(5) . . . . ?
C4_16 N064 C156 C6_15 -169(2) . . . . ?
C4_16 C5_16 C6_16 C262 179(2) . . . . ?
C4_16 C5_16 C6_16 C1_16 9(4) . . . . ?
C2_16 C1_16 C6_16 C262 -175(2) . . . . ?
C2_16 C1_16 C6_16 C5_16 -6(3) . . . . ?
C6_16 C1_16 C2_16 C3_16 1.9(19) . . . . ?
C6_16 C5_16 C4_16 N064 178(2) . . . . ?
C6_16 C5_16 C4_16 C3_16 -8(4) . . . . ?
C1_17 N288 C10 O194 18(4) . . . . ?
C1_17 N288 C10 C6_13 -167(4) . . . . ?
C1_17 C2_17 C3_17 C6 -177(3) . . . . ?
C1_17 C2_17 C3_17 C4_17 -6(2) . . . . ?
C5_17 C4_17 C3_17 C6 -175(3) . . . . ?
C5_17 C4_17 C3_17 C2_17 13(4) . . . . ?
C4_17 C5_17 C6_17 O104 -174(2) . . . . ?
C4_17 C5_17 C6_17 C1_17 7(4) . . . . ?
C2_17 C1_17 C6_17 O104 -178.8(15) . . . . ?
C2_17 C1_17 C6_17 C5_17 0(3) . . . . ?
C6_17 C1_17 C2_17 C3_17 -0.8(19) . . . . ?
C6_17 C5_17 C4_17 O160 176(3) . . . . ?
C6_17 C5_17 C4_17 C3_17 -13(4) . . . . ?
N1_18 C070 C182 C207 174.6(16) . . . . ?
N1_18 C1_18 C2_18 C3_18 -0.6(17) . . . . ?
C4_18 C3_18 C2_18 C1_18 3(2) . . . . ?
C4_18 C3_18 C3_19 C4_19 154.8(18) . . . . ?
C4_18 C3_18 C3_19 C2_19 -21(3) . . . . ?
C3_18 C4_18 C5_18 N1_18 4(3) . . . . ?
C3_18 C3_19 C2_19 C1_19 179.7(16) . . . . ?
C1_18 N1_18 C5_18 C4_18 -2(2) . . . . ?
C5_18 N1_18 C1_18 C2_18 0.0(16) . . . . ?
C5_18 C4_18 C3_18 C2_18 -5(3) . . . . ?
C5_18 C4_18 C3_18 C3_19 172.9(17) . . . . ?
C2_18 C3_18 C3_19 C4_19 -28(3) . . . . ?
C2_18 C3_18 C3_19 C2_19 156.3(17) . . . . ?
N1_19 C1_19 C2_19 C3_19 -1.7(18) . . . . ?
C4_19 C3_19 C2_19 C1_19 4(2) . . . . ?
C3_19 C3_18 C2_18 C1_18 -174.7(15) . . . . ?
C3_19 C4_19 C5_19 N1_19 2(4) . . . . ?
C1_19 N1_19 C5_19 C4_19 0(3) . . . . ?
C5_19 N1_19 C1_19 C2_19 0(2) . . . . ?
C5_19 C4_19 C3_19 C3_18 180(2) . . . . ?
C5_19 C4_19 C3_19 C2_19 -4(3) . . . . ?
N1_20 C259 C1 C169 170(3) . . . . ?
N1_20 C1_20 C2_20 C3_20 0(2) . . . . ?
C4_20 C3_20 C2_20 C1_20 2(3) . . . . ?
C4_20 C3_20 C3_21 C4_21 142(3) . . . . ?
C4_20 C3_20 C3_21 C2_21 -37(4) . . . . ?
C3_20 C4_20 C5_20 N1_20 4(4) . . . . ?
C3_20 C3_21 C2_21 C1_21 176(2) . . . . ?
C1_20 N1_20 C5_20 C4_20 -3(4) . . . . ?
C5_20 N1_20 C1_20 C2_20 1(2) . . . . ?
C5_20 C4_20 C3_20 C2_20 -4(4) . . . . ?
C5_20 C4_20 C3_20 C3_21 -180(3) . . . . ?
C2_20 C3_20 C3_21 C4_21 -34(4) . . . . ?
C2_20 C3_20 C3_21 C2_21 147(2) . . . . ?
N1_21 C296 C104 C11 -172(3) . . . . ?
N1_21 C1_21 C2_21 C3_21 0(2) . . . . ?
C4_21 C3_21 C2_21 C1_21 -3(3) . . . . ?
C3_21 C3_20 C2_20 C1_20 178(2) . . . . ?
C3_21 C4_21 C5_21 N1_21 -7(4) . . . . ?
C1_21 N1_21 C5_21 C4_21 4(4) . . . . ?
C5_21 N1_21 C1_21 C2_21 -1(2) . . . . ?
C5_21 C4_21 C3_21 C3_20 -172(3) . . . . ?
C5_21 C4_21 C3_21 C2_21 7(4) . . . . ?
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 -0.171 -0.773 -0.815 25909.9 3113.8 ?
