#------------------------------------------------------------------------------
#$Date: 2026-02-26 01:42:56 +0100 (Thu 26 de Feb de 2026) $
#$Revision: 304628 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576671.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_1576671
loop_
_publ_author_name
'Nie, Haigen'
'Tan, Jiao'
'Luo, Yi'
'Ni, Xin-Long'
_publ_section_title
;
 A cucurbit[8]uril-triggered ionic photosensitizer in solution and solid
 states: selective control of ¹O₂ and
 O₂˙⁻ generation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4137
_journal_page_last               4144
_journal_paper_doi               10.1039/d5sc06904a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C26 H16 I2 N4 S2, 3(C24 H24 N16 O8), Cl'
_chemical_formula_sum            'C98 H88 Cl I2 N52 O24 S2'
_chemical_formula_weight         2731.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3550(4)
_cell_length_b                   27.2455(6)
_cell_length_c                   34.3754(7)
_cell_measurement_reflns_used    12882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.8730
_cell_measurement_theta_min      2.6000
_cell_volume                     16941.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   1.00    5.00    --  -34.73  57.00 -30.00   26
  2  ω     25.00  61.00   1.00    5.00    --   34.73-125.00-120.00   36
  3  ω    -35.00 102.00   1.00    5.00    --   34.73   0.00 150.00  137
  4  ω     56.00 101.00   1.00    5.00    --   34.73  57.00 150.00   45
  5  ω     18.00  51.00   1.00    5.00    --   34.73  57.00 150.00   33
  6  ω     26.00  84.00   1.00    5.00    --   34.73-125.00 -30.00   58
  7  ω     64.00 111.00   1.00   35.00    --  105.88-111.00 -60.00   47
  8  ω     38.00 100.00   1.00   35.00    --  105.88 -94.00 150.00   62
  9  ω     93.00 164.00   1.00   35.00    --  105.88  61.00  30.00   71
 10  ω     73.00 116.00   1.00   35.00    --  105.88-111.00  60.00   43
 11  ω     82.00 107.00   1.00   35.00    --  105.88 -94.00-180.00   25
 12  ω    106.00 172.00   1.00   35.00    --  105.88  61.00 150.00   66
 13  ω     48.00 117.00   1.00   35.00    --  105.88 -45.00-150.00   69
 14  ω    112.00 168.00   1.00   35.00    --  105.88  61.00 -90.00   56
 15  ω     81.00 172.00   1.00   35.00    --  105.88  77.00 -30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565329000
_diffrn_orient_matrix_UB_12      0.0420314000
_diffrn_orient_matrix_UB_13      0.0087599000
_diffrn_orient_matrix_UB_21      -0.0405448000
_diffrn_orient_matrix_UB_22      0.0285113000
_diffrn_orient_matrix_UB_23      -0.0359930000
_diffrn_orient_matrix_UB_31      -0.0490850000
_diffrn_orient_matrix_UB_32      0.0248802000
_diffrn_orient_matrix_UB_33      0.0263899000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            65023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             5548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1667
_refine_ls_number_reflns         29879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1101P)²+11.5430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19769
_reflns_number_total             29879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06904a2.cif
_cod_data_source_block           exp_3337_sq
_cod_database_code               1576671
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H200 N32 O16 I1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.700
_shelx_estimated_absorpt_t_min   0.392
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(I002)=Sof(S004)=Sof(S006)=Sof(I10)=Sof(N77)=Sof(N0)=1-FVAR(1)
 Sof(I001)=Sof(S007)=Sof(S008)=Sof(I2)=Sof(N58)=Sof(N0AA)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C02L(H02L), C02U(H02U), C02W(H02W), C02Y(H02Y), C030(H030), C031(H031),
 C03C(H03K), C03H(H03H), C03J(H03J), C03M(H03P), C03N(H03N), C03O(H03O),
 C03W(H03W), C043(H043), C044(H044), C047(H047), C049(H049), C04C(H04C),
 C04L(H04L), C04N(H04N), C04P(H04P), C04W(H04W), C058(H058), C05D(H05O)
3.b Secondary CH2 refined with riding coordinates:
 C037(H03E,H03F), C03B(H03G,H03I), C03D(H03A,H03B), C03I(H03L,H03M), C03P(H03Q,
 H03R), C03Q(H03S,H03T), C03R(H03U,H03V), C03X(H03X,H03Y), C03Z(H03C,H03D),
 C040(H04S,H04T), C041(H04A,H04B), C04I(H04D,H04E), C04K(H04F,H04G), C04Q(H04H,
 H04I), C04R(H04J,H04K), C04S(H04M,H04O), C04X(H04Q,H04R), C050(H05A,H05B),
 C051(H05C,H05D), C054(H05E,H05F), C055(H05G,H05H), C059(H05I,H05J), C05A(H05K,
 H05L), C05C(H05M,H05N)
3.c Aromatic/amide H refined with riding coordinates:
 C04E(H04U), C04F(H04V), C04O(H04X), C04T(H04Y), C052(H052), C056(H056),
 C05G(H05P), C05I(H05Q), C05J(H05R), C05K(H05S), C05L(H05T), C05N(H05U),
 C05O(H05V), C05P(H05W), C05S(H05X), C05T(H05Y)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.559
_oxdiff_exptl_absorpt_empirical_full_min 0.550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I001 I 0.24397(12) 0.83208(12) -0.26865(9) 0.0533(6) Uani 0.410(5) 1 d . . P A 1
I002 I 0.82450(7) 0.13325(7) 0.16302(5) 0.0637(4) Uani 0.590(5) 1 d . . P A 2
S004 S 0.4062(2) 0.49282(16) -0.06987(15) 0.0413(8) Uani 0.590(5) 1 d . . P A 2
S006 S 0.62504(17) 0.46402(12) -0.03123(9) 0.0557(8) Uani 0.590(5) 1 d . . P A 2
S007 S 0.5606(4) 0.5308(3) -0.0740(2) 0.0484(14) Uani 0.410(5) 1 d . . P A 1
S008 S 0.4597(3) 0.42164(14) -0.02125(11) 0.0378(9) Uani 0.410(5) 1 d . . P A 1
O009 O 0.87146(18) 0.04015(12) 0.33704(10) 0.0356(7) Uani 1 1 d . . . . .
O00A O 0.72792(18) 0.00955(13) 0.41088(10) 0.0356(7) Uani 1 1 d . . . . .
O00B O 0.69164(19) -0.07224(13) 0.50616(10) 0.0400(8) Uani 1 1 d . . . . .
O00C O 0.94433(19) 0.00077(13) 0.67544(9) 0.0370(7) Uani 1 1 d . . . . .
O00D O 0.83731(18) 0.09005(14) 0.61897(9) 0.0389(8) Uani 1 1 d . . . . .
O00E O 0.80369(19) -0.15798(14) 0.56256(10) 0.0396(8) Uani 1 1 d . . . . .
O00F O 0.87290(19) 0.17006(14) 0.52279(9) 0.0402(8) Uani 1 1 d . . . . .
Cl00 Cl 1.0512(2) 0.40727(15) -0.09696(12) 0.1641(17) Uani 1 1 d . . . . .
O00H O 1.0109(2) 0.19840(14) 0.45049(9) 0.0405(8) Uani 1 1 d . . . . .
O00J O 0.70787(19) 0.21492(12) 0.36706(10) 0.0371(7) Uani 1 1 d . . . . .
O00K O 1.0100(2) 0.23057(14) 0.29018(10) 0.0412(8) Uani 1 1 d . . . . .
O00L O 0.6179(2) 0.02919(15) 0.20442(10) 0.0445(8) Uani 1 1 d . . . . .
O00M O 0.5981(2) 0.11327(14) 0.29869(11) 0.0455(8) Uani 1 1 d . . . . .
O00N O 0.8814(2) 0.26608(13) 0.36342(11) 0.0445(8) Uani 1 1 d . . . . .
O00O O 0.8654(2) 0.38884(14) 0.17710(10) 0.0442(8) Uani 1 1 d . . . . .
O00Q O 0.8978(2) 0.30609(15) 0.07837(11) 0.0460(9) Uani 1 1 d . . . . .
O00R O 1.0308(2) 0.14152(14) 0.19462(11) 0.0471(9) Uani 1 1 d . . . . .
O00S O 0.7386(2) 0.42141(16) 0.24740(10) 0.0494(9) Uani 1 1 d . . . . .
N00T N 0.8418(2) 0.11117(14) 0.36885(10) 0.0280(7) Uani 1 1 d . . . . .
O00U O 0.7558(2) -0.00440(15) 0.12648(11) 0.0514(9) Uani 1 1 d . . . . .
N00V N 0.7678(2) 0.12228(16) 0.50790(11) 0.0337(8) Uani 1 1 d . . . . .
N00W N 0.6897(2) 0.01039(15) 0.52016(11) 0.0309(8) Uani 1 1 d . . . . .
N00X N 0.7597(2) 0.09136(15) 0.41488(11) 0.0302(8) Uani 1 1 d . . . . .
O00Y O 0.5653(2) 0.37019(14) 0.24882(12) 0.0530(10) Uani 1 1 d . . . . .
N00Z N 0.71033(19) 0.05885(15) 0.46376(10) 0.0289(8) Uani 1 1 d . . . . .
N010 N 0.9973(2) 0.17334(15) 0.38539(11) 0.0303(8) Uani 1 1 d . . . . .
O011 O 0.6031(2) 0.15989(16) 0.01673(11) 0.0515(10) Uani 1 1 d . . . . .
N012 N 0.5958(2) 0.24631(16) 0.33616(12) 0.0371(9) Uani 1 1 d . . . . .
N013 N 0.9370(2) -0.08355(15) 0.66807(11) 0.0324(8) Uani 1 1 d . . . . .
N014 N 0.8989(2) 0.17332(15) 0.41476(10) 0.0317(8) Uani 1 1 d . . . . .
O015 O 0.4513(2) 0.27276(17) 0.18382(14) 0.0583(12) Uani 1 1 d . . . . .
O016 O 0.7940(2) 0.21179(15) 0.01876(13) 0.0539(10) Uani 1 1 d . . . . .
N018 N 0.9405(2) 0.11138(15) 0.33944(10) 0.0298(8) Uani 1 1 d . . . . .
N019 N 0.7039(2) -0.04265(16) 0.56973(11) 0.0354(9) Uani 1 1 d . . . . .
N01A N 0.7624(2) 0.02144(15) 0.61400(11) 0.0328(8) Uani 1 1 d . . . . .
N01B N 0.7473(2) 0.07427(16) 0.56443(11) 0.0323(8) Uani 1 1 d . . . . .
N01C N 0.8802(2) -0.14712(15) 0.62311(11) 0.0328(8) Uani 1 1 d . . . . .
N01D N 0.8151(2) 0.15561(16) 0.45906(11) 0.0342(8) Uani 1 1 d . . . . .
N01E N 0.3698(3) 0.64947(17) -0.16464(12) 0.0431(10) Uani 1 1 d . . . . .
N01F N 0.6848(2) 0.29823(16) 0.35984(13) 0.0396(9) Uani 1 1 d . . . . .
N01G N 0.7480(2) 0.39573(17) 0.31178(12) 0.0390(9) Uani 1 1 d . . . . .
N01H N 0.7775(2) -0.10312(16) 0.60976(11) 0.0343(8) Uani 1 1 d . . . . .
O01J O 0.4742(3) 0.18836(19) 0.09085(12) 0.0617(12) Uani 1 1 d . . . . .
N01K N 0.6280(2) 0.35994(16) 0.31299(12) 0.0375(9) Uani 1 1 d . . . . .
N01L N 0.5296(2) 0.18425(16) 0.29385(12) 0.0371(9) Uani 1 1 d . . . . .
O01M O 0.9301(3) 0.04027(15) 0.12193(12) 0.0545(10) Uani 1 1 d . . . . .
N01O N 0.8502(2) 0.40128(17) 0.28599(12) 0.0406(9) Uani 1 1 d . . . . .
N01P N 0.9055(2) 0.33640(16) 0.33050(11) 0.0380(9) Uani 1 1 d . . . . .
N01R N 1.0253(2) 0.27590(16) 0.23542(13) 0.0394(9) Uani 1 1 d . . . . .
N01S N 0.9686(2) 0.33840(16) 0.19056(12) 0.0376(9) Uani 1 1 d . . . . .
N01T N 0.9821(2) 0.28781(17) 0.13439(13) 0.0409(10) Uani 1 1 d . . . . .
N01U N 0.8349(2) -0.03984(17) 0.65489(13) 0.0399(9) Uani 1 1 d . . . . .
N01V N 0.5022(2) 0.12759(16) 0.24652(12) 0.0385(9) Uani 1 1 d . . . . .
N01W N 0.9302(2) 0.37794(16) 0.24008(12) 0.0390(9) Uani 1 1 d . . . . .
N01X N 0.8052(2) 0.33399(15) 0.35898(12) 0.0369(9) Uani 1 1 d . . . . .
N01Y N 0.9707(2) 0.23573(18) 0.08404(12) 0.0415(10) Uani 1 1 d . . . . .
N01Z N 0.6452(2) 0.02624(16) 0.09434(12) 0.0398(9) Uani 1 1 d . . . . .
N020 N 0.4468(2) 0.19178(18) 0.20140(13) 0.0423(10) Uani 1 1 d . . . . .
N021 N 1.0378(2) 0.22383(17) 0.17991(12) 0.0405(9) Uani 1 1 d . . . . .
N022 N 0.5828(3) 0.08884(19) 0.04955(13) 0.0458(10) Uani 1 1 d . . . . .
N023 N 0.5152(2) 0.07814(17) 0.18963(12) 0.0398(9) Uani 1 1 d . . . . .
N024 N 0.9856(2) 0.31380(17) 0.28482(12) 0.0404(9) Uani 1 1 d . . . . .
N025 N 0.6850(2) 0.09560(17) 0.02331(12) 0.0410(9) Uani 1 1 d . . . . .
N027 N 0.4690(3) 0.24688(17) 0.24901(15) 0.0484(11) Uani 1 1 d . . . . .
N029 N 0.7427(3) 0.02887(18) 0.06450(13) 0.0447(10) Uani 1 1 d . . . . .
N02A N 0.6616(3) 0.31049(17) 0.06825(12) 0.0446(10) Uani 1 1 d . . . . .
N02C N 0.5626(3) 0.04529(19) 0.13995(12) 0.0442(10) Uani 1 1 d . . . . .
N02D N 0.9047(3) 0.17429(18) 0.04100(14) 0.0462(10) Uani 1 1 d . . . . .
N02E N 0.9544(3) 0.10811(18) 0.08602(14) 0.0470(11) Uani 1 1 d . . . . .
C02F C 0.7320(2) 0.04871(17) 0.42796(13) 0.0283(9) Uani 1 1 d . . . . .
N02G N 0.8059(2) 0.12729(17) 0.02201(13) 0.0416(10) Uani 1 1 d . . . . .
N02I N 1.0159(3) 0.16999(18) 0.13002(13) 0.0459(10) Uani 1 1 d . . . . .
N02J N 0.4990(3) 0.1057(2) 0.09452(13) 0.0506(12) Uani 1 1 d . . . . .
N02K N 0.4574(3) 0.1410(2) 0.14472(13) 0.0499(12) Uani 1 1 d . . . . .
C02L C 0.8689(2) 0.16101(16) 0.37392(12) 0.0272(8) Uani 1 1 d . . . . .
H02L H 0.831209 0.185411 0.361674 0.033 Uiso 1 1 calc R . . . .
N02M N 0.8651(3) 0.05730(19) 0.05996(14) 0.0494(11) Uani 1 1 d . . . . .
N02N N 0.5387(3) 0.30800(18) 0.28953(15) 0.0531(13) Uani 1 1 d . . . . .
C02P C 0.8234(3) 0.15105(18) 0.49923(13) 0.0327(10) Uani 1 1 d . . . . .
C02Q C 0.8837(2) 0.08338(17) 0.34781(12) 0.0288(9) Uani 1 1 d . . . . .
C02R C 0.7875(2) 0.06445(19) 0.60133(13) 0.0320(10) Uani 1 1 d . . . . .
C02T C 0.9454(3) 0.2792(2) 0.09671(15) 0.0391(11) Uani 1 1 d . . . . .
C02U C 0.7471(3) 0.13356(17) 0.43913(12) 0.0298(9) Uani 1 1 d . . . . .
H02U H 0.713007 0.158207 0.424093 0.036 Uiso 1 1 calc R . . . .
C02V C 0.8192(3) -0.13783(18) 0.59506(13) 0.0328(10) Uani 1 1 d . . . . .
C02W C 0.8794(2) -0.12047(18) 0.65927(13) 0.0305(9) Uani 1 1 d . . . . .
H02W H 0.878364 -0.143023 0.682120 0.037 Uiso 1 1 calc R . . . .
C02X C 0.6948(2) -0.03806(18) 0.52948(13) 0.0324(10) Uani 1 1 d . . . . .
C02Y C 0.6859(2) 0.04107(19) 0.55398(13) 0.0326(10) Uani 1 1 d . . . . .
H02Y H 0.637378 0.058540 0.551444 0.039 Uiso 1 1 calc R . . . .
C02Z C 0.9092(3) -0.03691(19) 0.66686(13) 0.0336(10) Uani 1 1 d . . . . .
C030 C 0.6966(2) 0.00409(18) 0.58885(13) 0.0322(9) Uani 1 1 d . . . . .
H030 H 0.653127 0.004199 0.602920 0.039 Uiso 1 1 calc R . . . .
C031 C 0.9384(2) 0.16088(16) 0.35355(12) 0.0272(9) Uani 1 1 d . . . . .
H031 H 0.933985 0.185273 0.331531 0.033 Uiso 1 1 calc R . . . .
C032 C 0.4630(3) 0.53543(18) -0.08913(14) 0.0335(10) Uani 1 1 d . . . . .
C034 C 0.7759(3) 0.4073(2) 0.27869(15) 0.0387(11) Uani 1 1 d . . . . .
C035 C 0.4303(3) 0.57402(19) -0.11546(14) 0.0374(10) Uani 1 1 d . . . . .
C037 C 0.8534(3) 0.19316(19) 0.44094(13) 0.0355(10) Uani 1 1 d . . . . .
H03E H 0.816687 0.215795 0.426011 0.043 Uiso 1 1 calc R . . . .
H03F H 0.884660 0.212392 0.461839 0.043 Uiso 1 1 calc R . . . .
C038 C 0.6672(3) 0.24949(18) 0.35534(13) 0.0342(10) Uani 1 1 d . . . . .
C039 C 0.5484(3) 0.13872(18) 0.28135(14) 0.0353(10) Uani 1 1 d . . . . .
C03A C 0.9735(3) 0.18316(17) 0.41965(13) 0.0311(9) Uani 1 1 d . . . . .
C03B C 1.0710(2) 0.18793(18) 0.37902(13) 0.0325(9) Uani 1 1 d . . . . .
H03G H 1.066283 0.206892 0.354153 0.039 Uiso 1 1 calc R . . . .
H03I H 1.093254 0.209805 0.400835 0.039 Uiso 1 1 calc R . . . .
C03C C 0.7143(2) 0.11013(19) 0.47317(13) 0.0328(9) Uani 1 1 d . . . . .
H03K H 0.664386 0.123901 0.474817 0.039 Uiso 1 1 calc R . . . .
C03D C 0.5542(3) 0.20100(19) 0.33375(15) 0.0411(11) Uani 1 1 d . . . . .
H03A H 0.585303 0.175205 0.348520 0.049 Uiso 1 1 calc R . . . .
H03B H 0.510458 0.205780 0.346698 0.049 Uiso 1 1 calc R . . . .
C03F C 0.9165(3) 0.37047(19) 0.19996(15) 0.0388(11) Uani 1 1 d . . . . .
C03H C 0.6225(3) 0.33003(19) 0.34680(15) 0.0386(11) Uani 1 1 d . . . . .
H03H H 0.609517 0.350040 0.369045 0.046 Uiso 1 1 calc R . . . .
C03I C 1.0111(3) -0.09558(19) 0.68757(13) 0.0337(10) Uani 1 1 d . . . . .
H03L H 1.008229 -0.122037 0.706995 0.040 Uiso 1 1 calc R . . . .
H03M H 1.033063 -0.066407 0.702266 0.040 Uiso 1 1 calc R . . . .
C03J C 0.8059(3) 0.38367(18) 0.34462(14) 0.0343(10) Uani 1 1 d . . . . .
H03J H 0.807313 0.407864 0.366613 0.041 Uiso 1 1 calc R . . . .
C03L C 1.0076(3) 0.26848(19) 0.27222(13) 0.0353(10) Uani 1 1 d . . . . .
C03M C 0.8080(2) -0.08936(19) 0.64984(14) 0.0349(10) Uani 1 1 d . . . . .
H03P H 0.772947 -0.097043 0.668339 0.042 Uiso 1 1 calc R . . . .
C03N C 1.0250(3) 0.3261(2) 0.22387(15) 0.0412(11) Uani 1 1 d . . . . .
H03N H 1.075114 0.337627 0.220192 0.049 Uiso 1 1 calc R . . . .
C03O C 0.8780(3) 0.38613(18) 0.32636(13) 0.0348(10) Uani 1 1 d . . . . .
H03O H 0.914309 0.410181 0.340485 0.042 Uiso 1 1 calc R . . . .
C03P C 0.7481(3) 0.12245(18) 0.54739(13) 0.0351(10) Uani 1 1 d . . . . .
H03Q H 0.783887 0.143195 0.564939 0.042 Uiso 1 1 calc R . . . .
H03R H 0.698564 0.137417 0.545927 0.042 Uiso 1 1 calc R . . . .
C03Q C 0.6605(2) 0.02602(18) 0.48013(13) 0.0326(10) Uani 1 1 d . . . . .
H03S H 0.612733 0.042925 0.479980 0.039 Uiso 1 1 calc R . . . .
H03T H 0.650981 -0.003321 0.463028 0.039 Uiso 1 1 calc R . . . .
C03R C 0.7056(3) -0.08892(19) 0.58968(15) 0.0371(10) Uani 1 1 d . . . . .
H03U H 0.686896 -0.114603 0.570150 0.045 Uiso 1 1 calc R . . . .
H03V H 0.671580 -0.087357 0.609130 0.045 Uiso 1 1 calc R . . . .
C03S C 0.5695(3) 0.04923(19) 0.18025(13) 0.0364(10) Uani 1 1 d . . . . .
C03T C 0.8656(3) 0.30674(18) 0.35177(14) 0.0365(10) Uani 1 1 d . . . . .
C03U C 0.4799(3) 0.4685(2) -0.04722(15) 0.0449(12) Uani 1 1 d . . . . .
C03W C 1.0427(3) 0.2531(2) 0.14556(14) 0.0378(10) Uani 1 1 d . . . . .
H03W H 1.091839 0.269702 0.147889 0.045 Uiso 1 1 calc R . . . .
C03X C 0.7685(3) 0.09687(19) 0.37390(13) 0.0335(10) Uani 1 1 d . . . . .
H03X H 0.755972 0.065337 0.360051 0.040 Uiso 1 1 calc R . . . .
H03Y H 0.732898 0.121813 0.361293 0.040 Uiso 1 1 calc R . . . .
C03Z C 0.7534(3) 0.3157(2) 0.38249(14) 0.0390(11) Uani 1 1 d . . . . .
H03C H 0.742212 0.342191 0.400283 0.047 Uiso 1 1 calc R . . . .
H03D H 0.776893 0.288514 0.399189 0.047 Uiso 1 1 calc R . . . .
C040 C 0.7858(3) 0.0025(2) 0.65360(14) 0.0383(11) Uani 1 1 d . . . . .
H04S H 0.741576 -0.006972 0.664793 0.046 Uiso 1 1 calc R . . . .
H04T H 0.811554 0.028899 0.670384 0.046 Uiso 1 1 calc R . . . .
C041 C 1.0709(3) 0.2397(2) 0.21903(15) 0.0401(11) Uani 1 1 d . . . . .
H04A H 1.119929 0.254279 0.217977 0.048 Uiso 1 1 calc R . . . .
H04B H 1.078460 0.210874 0.236747 0.048 Uiso 1 1 calc R . . . .
C043 C 0.9970(3) 0.3531(2) 0.25849(15) 0.0391(11) Uani 1 1 d . . . . .
H043 H 1.034616 0.377031 0.271676 0.047 Uiso 1 1 calc R . . . .
C044 C 0.4617(3) 0.20221(19) 0.26990(15) 0.0375(11) Uani 1 1 d . . . . .
H044 H 0.420821 0.204521 0.285718 0.045 Uiso 1 1 calc R . . . .
C045 C 0.5989(3) 0.3840(2) 0.01785(14) 0.0438(12) Uani 1 1 d . . . . .
C046 C 0.5761(3) 0.3482(2) 0.28034(17) 0.0447(12) Uani 1 1 d . . . . .
C047 C 0.6147(3) 0.0400(2) 0.05365(15) 0.0427(11) Uani 1 1 d . . . . .
H047 H 0.579584 0.014609 0.040428 0.051 Uiso 1 1 calc R . . . .
C048 C 0.4554(3) 0.2406(2) 0.20872(17) 0.0461(13) Uani 1 1 d . . . . .
C049 C 0.4440(3) 0.16359(18) 0.23658(14) 0.0363(10) Uani 1 1 d . . . . .
H049 H 0.394074 0.148648 0.236080 0.044 Uiso 1 1 calc R . . . .
C04A C 1.0280(3) 0.1758(2) 0.17043(17) 0.0466(13) Uani 1 1 d . . . . .
C04C C 1.0313(3) 0.2155(2) 0.11162(14) 0.0425(12) Uani 1 1 d . . . . .
H04C H 1.076765 0.212575 0.099314 0.051 Uiso 1 1 calc R . . . .
C04D C 0.6219(3) 0.1197(2) 0.02835(15) 0.0440(12) Uani 1 1 d . . . . .
C04E C 0.4437(3) 0.6463(2) -0.15375(15) 0.0444(12) Uani 1 1 d . . . . .
H04U H 0.474350 0.670235 -0.162947 0.053 Uiso 1 1 calc R . . . .
C04F C 0.3255(3) 0.6157(2) -0.15181(16) 0.0459(12) Uani 1 1 d . . . . .
H04V H 0.273402 0.618509 -0.159335 0.055 Uiso 1 1 calc R . . . .
C04G C 0.4760(3) 0.1494(3) 0.10842(16) 0.0502(14) Uani 1 1 d . . . . .
C04H C 0.5646(3) 0.4209(2) -0.00915(15) 0.0435(12) Uani 1 1 d . . . . .
C04I C 0.5998(3) 0.0071(2) 0.12090(14) 0.0427(11) Uani 1 1 d . . . . .
H04D H 0.631042 -0.012623 0.141475 0.051 Uiso 1 1 calc R . . . .
H04E H 0.562172 -0.015006 0.106121 0.051 Uiso 1 1 calc R . . . .
C04K C 0.6716(3) 0.40410(18) 0.31550(15) 0.0380(10) Uani 1 1 d . . . . .
H04F H 0.670055 0.420152 0.341187 0.046 Uiso 1 1 calc R . . . .
H04G H 0.649156 0.426920 0.294421 0.046 Uiso 1 1 calc R . . . .
C04L C 0.8683(3) 0.0927(2) 0.02862(16) 0.0414(11) Uani 1 1 d . . . . .
H04L H 0.875378 0.076191 0.003549 0.050 Uiso 1 1 calc R . . . .
C04N C 0.5595(3) 0.29375(19) 0.33029(17) 0.0439(12) Uani 1 1 d . . . . .
H04N H 0.516966 0.296233 0.344903 0.053 Uiso 1 1 calc R . . . .
C04O C 0.4753(3) 0.6095(2) -0.12976(15) 0.0431(11) Uani 1 1 d . . . . .
H04X H 0.527590 0.607684 -0.122694 0.052 Uiso 1 1 calc R . . . .
C04P C 0.9352(3) 0.1252(2) 0.04524(15) 0.0435(12) Uani 1 1 d . . . . .
H04P H 0.977006 0.120913 0.030301 0.052 Uiso 1 1 calc R . . . .
C04Q C 0.9852(3) 0.3366(2) 0.15067(16) 0.0450(12) Uani 1 1 d . . . . .
H04H H 0.949560 0.357689 0.133363 0.054 Uiso 1 1 calc R . . . .
H04I H 1.035264 0.350197 0.150861 0.054 Uiso 1 1 calc R . . . .
C04R C 0.4976(3) 0.0794(2) 0.22905(14) 0.0418(11) Uani 1 1 d . . . . .
H04J H 0.446887 0.066641 0.228172 0.050 Uiso 1 1 calc R . . . .
H04K H 0.531892 0.057262 0.246156 0.050 Uiso 1 1 calc R . . . .
C04S C 0.9502(3) 0.2174(2) 0.04410(15) 0.0461(12) Uani 1 1 d . . . . .
H04M H 0.923341 0.243599 0.027529 0.055 Uiso 1 1 calc R . . . .
H04O H 0.995734 0.209979 0.033419 0.055 Uiso 1 1 calc R . . . .
C04T C 0.3541(3) 0.5772(2) -0.12809(15) 0.0414(11) Uani 1 1 d . . . . .
H04Y H 0.322154 0.552962 -0.120368 0.050 Uiso 1 1 calc R . . . .
C04U C 0.8312(3) 0.1750(2) 0.02649(15) 0.0438(12) Uani 1 1 d . . . . .
C04W C 0.4608(3) 0.0903(2) 0.15480(15) 0.0455(12) Uani 1 1 d . . . . .
H04W H 0.410871 0.076975 0.156903 0.055 Uiso 1 1 calc R . . . .
C04X C 0.8981(3) 0.4173(2) 0.25867(16) 0.0426(11) Uani 1 1 d . . . . .
H04Q H 0.869067 0.438084 0.238035 0.051 Uiso 1 1 calc R . . . .
H04R H 0.938264 0.437807 0.273225 0.051 Uiso 1 1 calc R . . . .
C04Y C 0.7182(3) 0.01518(19) 0.09772(15) 0.0430(12) Uani 1 1 d . . . . .
C04Z C 0.6965(4) 0.2700(2) 0.09193(16) 0.0517(14) Uani 1 1 d . . . . .
C050 C 0.7354(3) 0.1154(2) -0.00075(16) 0.0459(12) Uani 1 1 d . . . . .
H05A H 0.742282 0.091031 -0.021210 0.055 Uiso 1 1 calc R . . . .
H05B H 0.713512 0.145278 -0.014329 0.055 Uiso 1 1 calc R . . . .
C051 C 0.9797(3) 0.3229(2) 0.32552(15) 0.0477(13) Uani 1 1 d . . . . .
H05C H 1.014103 0.349694 0.335854 0.057 Uiso 1 1 calc R . . . .
H05D H 0.994878 0.293079 0.341232 0.057 Uiso 1 1 calc R . . . .
C052 C 0.5889(3) 0.3135(2) 0.05912(16) 0.0478(13) Uani 1 1 d . . . . .
H052 H 0.559113 0.290771 0.070285 0.057 Uiso 1 1 calc R . . . .
C053 C 0.3371(3) 0.6903(2) -0.18852(15) 0.0475(13) Uani 1 1 d . . . . .
C054 C 0.8159(3) 0.0159(2) 0.05722(16) 0.0461(12) Uani 1 1 d . . . . .
H05E H 0.837344 -0.009269 0.076604 0.055 Uiso 1 1 calc R . . . .
H05F H 0.811604 0.001330 0.030546 0.055 Uiso 1 1 calc R . . . .
C055 C 0.4116(3) 0.1743(2) 0.16210(15) 0.0477(13) Uani 1 1 d . . . . .
H05G H 0.364607 0.157670 0.164437 0.057 Uiso 1 1 calc R . . . .
H05H H 0.399707 0.202905 0.144401 0.057 Uiso 1 1 calc R . . . .
C056 C 0.5559(4) 0.3487(2) 0.03402(17) 0.0499(13) Uani 1 1 d . . . . .
H056 H 0.503534 0.349530 0.027277 0.060 Uiso 1 1 calc R . . . .
C057 C 0.9173(3) 0.0665(2) 0.09250(16) 0.0471(13) Uani 1 1 d . . . . .
C058 C 0.4926(3) 0.0657(2) 0.12095(15) 0.0471(13) Uani 1 1 d . . . . .
H058 H 0.458842 0.039536 0.107806 0.056 Uiso 1 1 calc R . . . .
C059 C 1.0225(3) 0.1240(2) 0.11144(16) 0.0485(13) Uani 1 1 d . . . . .
H05I H 1.037138 0.098856 0.132039 0.058 Uiso 1 1 calc R . . . .
H05J H 1.062328 0.126292 0.095405 0.058 Uiso 1 1 calc R . . . .
C05A C 0.5076(3) 0.0979(3) 0.05353(15) 0.0529(15) Uani 1 1 d . . . . .
H05K H 0.476811 0.069569 0.042760 0.063 Uiso 1 1 calc R . . . .
H05L H 0.489386 0.127201 0.037802 0.063 Uiso 1 1 calc R . . . .
C05B C 0.7643(4) 0.1913(3) 0.13312(18) 0.0629(19) Uani 1 1 d . . . . .
C05C C 0.4683(3) 0.2944(2) 0.2661(2) 0.0604(17) Uani 1 1 d . . . . .
H05M H 0.429811 0.295281 0.283133 0.073 Uiso 1 1 calc R . . . .
H05N H 0.454794 0.318839 0.244856 0.073 Uiso 1 1 calc R . . . .
C05D C 0.6837(3) 0.0446(2) 0.03381(15) 0.0436(12) Uani 1 1 d . . . . .
H05O H 0.679795 0.023028 0.009998 0.052 Uiso 1 1 calc R . . . .
C05E C 0.5471(3) 0.4868(3) -0.0516(2) 0.0552(15) Uani 1 1 d . . . . .
C05G C 0.7055(4) 0.3435(3) 0.05314(19) 0.0573(15) Uani 1 1 d . . . . .
H05P H 0.757779 0.340829 0.059425 0.069 Uiso 1 1 calc R . . . .
C05H C 0.2809(4) 0.7689(3) -0.23462(16) 0.0631(19) Uani 1 1 d . . . . .
C05I C 0.7645(3) 0.2776(3) 0.1183(2) 0.0570(15) Uani 1 1 d . . . . .
H05Q H 0.785983 0.309407 0.121435 0.068 Uiso 1 1 calc R . . . .
C05J C 0.3456(4) 0.7774(3) -0.20593(19) 0.0575(15) Uani 1 1 d . . . . .
H05R H 0.368168 0.808855 -0.202825 0.069 Uiso 1 1 calc R . . . .
C05K C 0.3748(3) 0.7371(2) -0.18233(18) 0.0516(13) Uani 1 1 d . . . . .
H05S H 0.417891 0.740662 -0.162910 0.062 Uiso 1 1 calc R . . . .
C05L C 0.6740(4) 0.3805(3) 0.02887(19) 0.0608(17) Uani 1 1 d . . . . .
H05T H 0.704858 0.404197 0.019531 0.073 Uiso 1 1 calc R . . . .
C05N C 0.6676(5) 0.2246(3) 0.08734(19) 0.0674(19) Uani 1 1 d . . . . .
H05U H 0.622818 0.219419 0.069430 0.081 Uiso 1 1 calc R . . . .
C05O C 0.7026(5) 0.1849(3) 0.1086(2) 0.074(2) Uani 1 1 d . . . . .
H05V H 0.681279 0.153122 0.105157 0.089 Uiso 1 1 calc R . . . .
C05P C 0.7989(4) 0.2379(3) 0.1393(2) 0.0655(19) Uani 1 1 d . . . . .
H05W H 0.844075 0.241893 0.157177 0.079 Uiso 1 1 calc R . . . .
C05S C 0.2502(5) 0.7260(3) -0.2395(2) 0.074(2) Uani 1 1 d . . . . .
H05X H 0.207581 0.721690 -0.259213 0.089 Uiso 1 1 calc R . . . .
C05T C 0.2791(4) 0.6852(3) -0.2159(2) 0.0663(18) Uani 1 1 d . . . . .
H05Y H 0.255938 0.654053 -0.220220 0.080 Uiso 1 1 calc R . . . .
I2 I 0.7949(4) 0.12445(13) 0.15990(8) 0.1386(17) Uani 0.410(5) 1 d . . P A 1
I10 I 0.2292(2) 0.82559(12) -0.26966(7) 0.1097(9) Uani 0.590(5) 1 d . . P A 2
N58 N 0.5916(9) 0.4487(6) -0.0231(4) 0.050(3) Uani 0.410(5) 1 d . . P A 1
N77 N 0.4977(7) 0.4281(3) -0.0205(2) 0.041(2) Uani 0.590(5) 1 d . . P A 2
N0 N 0.5356(10) 0.5302(8) -0.0833(5) 0.057(5) Uani 0.590(5) 1 d . . P A 2
N0AA N 0.4271(14) 0.5040(10) -0.0726(8) 0.056(7) Uani 0.410(5) 1 d . . P A 1
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 '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
C03U S004 C032 87.1(3) . . ?
C05E S006 C04H 82.7(3) . . ?
C05E S007 C032 87.7(5) . . ?
C03U S008 C04H 79.2(3) . . ?
C02Q N00T C02L 111.7(4) . . ?
C02Q N00T C03X 122.3(4) . . ?
C03X N00T C02L 123.3(4) . . ?
C02P N00V C03C 112.4(4) . . ?
C02P N00V C03P 121.0(4) . . ?
C03C N00V C03P 121.6(4) . . ?
C02X N00W C02Y 112.6(4) . . ?
C02X N00W C03Q 120.5(4) . . ?
C02Y N00W C03Q 122.2(4) . . ?
C02F N00X C02U 112.1(4) . . ?
C02F N00X C03X 120.8(4) . . ?
C03X N00X C02U 121.7(4) . . ?
C02F N00Z C03C 112.6(4) . . ?
C02F N00Z C03Q 121.0(4) . . ?
C03C N00Z C03Q 121.5(4) . . ?
C031 N010 C03B 123.0(4) . . ?
C03A N010 C031 113.4(4) . . ?
C03A N010 C03B 121.4(4) . . ?
C038 N012 C03D 122.4(4) . . ?
C038 N012 C04N 113.0(4) . . ?
C03D N012 C04N 121.7(4) . . ?
C02Z N013 C02W 112.5(4) . . ?
C02Z N013 C03I 122.7(4) . . ?
C03I N013 C02W 122.2(4) . . ?
C037 N014 C02L 121.8(4) . . ?
C03A N014 C02L 111.6(4) . . ?
C03A N014 C037 121.5(4) . . ?
C02Q N018 C031 113.0(4) . . ?
C02Q N018 C03I 122.8(4) . 3_756 ?
C031 N018 C03I 123.2(4) . 3_756 ?
C02X N019 C030 111.9(4) . . ?
C02X N019 C03R 123.5(4) . . ?
C03R N019 C030 123.5(4) . . ?
C02R N01A C030 112.8(4) . . ?
C02R N01A C040 123.0(4) . . ?
C030 N01A C040 122.1(4) . . ?
C02R N01B C02Y 112.4(4) . . ?
C02R N01B C03P 120.7(4) . . ?
C03P N01B C02Y 122.1(4) . . ?
C02V N01C C02W 112.7(4) . . ?
C02V N01C C03B 123.2(4) . 3_756 ?
C03B N01C C02W 122.1(4) 3_756 . ?
C02P N01D C02U 112.3(4) . . ?
C02P N01D C037 121.4(4) . . ?
C037 N01D C02U 122.3(4) . . ?
C04E N01E C04F 119.9(5) . . ?
C04E N01E C053 120.4(5) . . ?
C04F N01E C053 119.6(5) . . ?
C038 N01F C03H 112.8(4) . . ?
C038 N01F C03Z 123.2(4) . . ?
C03Z N01F C03H 122.8(4) . . ?
C034 N01G C03J 111.9(4) . . ?
C034 N01G C04K 123.0(4) . . ?
C04K N01G C03J 124.0(4) . . ?
C02V N01H C03M 112.4(4) . . ?
C02V N01H C03R 122.4(4) . . ?
C03R N01H C03M 124.4(4) . . ?
C03H N01K C04K 122.7(4) . . ?
C046 N01K C03H 113.0(4) . . ?
C046 N01K C04K 122.9(4) . . ?
C039 N01L C03D 121.9(4) . . ?
C039 N01L C044 111.2(4) . . ?
C03D N01L C044 122.0(4) . . ?
C034 N01O C03O 113.0(4) . . ?
C034 N01O C04X 122.9(4) . . ?
C03O N01O C04X 123.2(4) . . ?
C03O N01P C051 123.0(5) . . ?
C03T N01P C03O 113.2(4) . . ?
C03T N01P C051 120.6(4) . . ?
C03L N01R C03N 114.1(4) . . ?
C03L N01R C041 119.6(4) . . ?
C03N N01R C041 120.9(4) . . ?
C03F N01S C03N 113.2(4) . . ?
C03F N01S C04Q 120.6(4) . . ?
C03N N01S C04Q 120.1(4) . . ?
C02T N01T C03W 111.5(4) . . ?
C02T N01T C04Q 120.3(4) . . ?
C04Q N01T C03W 121.1(5) . . ?
C02Z N01U C03M 113.5(4) . . ?
C02Z N01U C040 123.1(5) . . ?
C03M N01U C040 122.7(4) . . ?
C039 N01V C049 112.1(4) . . ?
C039 N01V C04R 123.2(4) . . ?
C04R N01V C049 122.0(4) . . ?
C03F N01W C043 111.5(4) . . ?
C03F N01W C04X 122.8(4) . . ?
C04X N01W C043 122.6(4) . . ?
C03T N01X C03J 112.8(4) . . ?
C03T N01X C03Z 122.6(4) . . ?
C03Z N01X C03J 124.3(4) . . ?
C02T N01Y C04C 112.7(4) . . ?
C02T N01Y C04S 123.4(4) . . ?
C04C N01Y C04S 122.6(5) . . ?
C04I N01Z C047 122.2(4) . . ?
C04Y N01Z C047 110.4(4) . . ?
C04Y N01Z C04I 122.4(4) . . ?
C048 N020 C049 112.7(5) . . ?
C048 N020 C055 120.4(4) . . ?
C049 N020 C055 121.6(5) . . ?
C03W N021 C041 121.5(5) . . ?
C04A N021 C03W 111.3(4) . . ?
C04A N021 C041 122.1(4) . . ?
C04D N022 C047 111.6(5) . . ?
C04D N022 C05A 122.6(5) . . ?
C05A N022 C047 121.9(5) . . ?
C03S N023 C04R 121.9(4) . . ?
C03S N023 C04W 111.4(4) . . ?
C04R N023 C04W 122.2(4) . . ?
C03L N024 C043 112.6(4) . . ?
C03L N024 C051 121.9(4) . . ?
C043 N024 C051 121.6(5) . . ?
C04D N025 C050 122.1(4) . . ?
C04D N025 C05D 112.5(5) . . ?
C05D N025 C050 122.9(5) . . ?
C048 N027 C044 112.5(5) . . ?
C048 N027 C05C 121.2(5) . . ?
C05C N027 C044 123.9(5) . . ?
C04Y N029 C054 122.0(4) . . ?
C04Y N029 C05D 112.6(5) . . ?
C05D N029 C054 123.2(4) . . ?
C052 N02A C04Z 120.8(5) . . ?
C052 N02A C05G 120.3(5) . . ?
C05G N02A C04Z 118.7(5) . . ?
C03S N02C C04I 122.5(4) . . ?
C03S N02C C058 110.4(4) . . ?
C058 N02C C04I 121.2(4) . . ?
C04S N02D C04P 122.7(5) . . ?
C04U N02D C04P 113.2(5) . . ?
C04U N02D C04S 123.0(5) . . ?
C04P N02E C059 121.3(5) . . ?
C057 N02E C04P 112.1(5) . . ?
C057 N02E C059 123.3(5) . . ?
O00A C02F N00X 125.5(4) . . ?
O00A C02F N00Z 127.0(4) . . ?
N00X C02F N00Z 107.5(4) . . ?
C04U N02G C04L 110.3(4) . . ?
C04U N02G C050 122.1(5) . . ?
C050 N02G C04L 123.2(5) . . ?
C04A N02I C04C 109.5(5) . . ?
C04A N02I C059 122.9(5) . . ?
C059 N02I C04C 121.5(5) . . ?
C04G N02J C058 112.0(5) . . ?
C04G N02J C05A 123.5(5) . . ?
C058 N02J C05A 122.1(5) . . ?
C04G N02K C04W 112.1(5) . . ?
C04G N02K C055 122.0(5) . . ?
C04W N02K C055 121.1(5) . . ?
N00T C02L N014 113.5(3) . . ?
N00T C02L H02L 112.0 . . ?
N00T C02L C031 103.6(3) . . ?
N014 C02L H02L 112.0 . . ?
N014 C02L C031 103.3(3) . . ?
C031 C02L H02L 112.0 . . ?
C054 N02M C04L 125.1(5) . . ?
C057 N02M C04L 111.9(5) . . ?
C057 N02M C054 122.9(5) . . ?
C046 N02N C04N 112.5(5) . . ?
C046 N02N C05C 121.0(5) . . ?
C04N N02N C05C 122.3(5) . . ?
O00F C02P N00V 126.8(4) . . ?
O00F C02P N01D 124.9(4) . . ?
N00V C02P N01D 108.3(4) . . ?
O009 C02Q N00T 126.3(4) . . ?
O009 C02Q N018 125.0(4) . . ?
N018 C02Q N00T 108.7(4) . . ?
O00D C02R N01A 126.7(4) . . ?
O00D C02R N01B 125.6(5) . . ?
N01A C02R N01B 107.7(4) . . ?
O00Q C02T N01T 124.9(5) . . ?
O00Q C02T N01Y 127.0(5) . . ?
N01Y C02T N01T 108.0(4) . . ?
N00X C02U H02U 112.3 . . ?
N00X C02U C03C 103.1(4) . . ?
N01D C02U N00X 112.9(4) . . ?
N01D C02U H02U 112.3 . . ?
N01D C02U C03C 103.2(3) . . ?
C03C C02U H02U 112.3 . . ?
O00E C02V N01C 126.2(5) . . ?
O00E C02V N01H 125.8(4) . . ?
N01H C02V N01C 108.0(4) . . ?
N013 C02W H02W 111.8 . . ?
N013 C02W C03M 103.0(4) . . ?
N01C C02W N013 114.5(4) . . ?
N01C C02W H02W 111.8 . . ?
N01C C02W C03M 103.1(4) . . ?
C03M C02W H02W 111.8 . . ?
O00B C02X N00W 126.3(4) . . ?
O00B C02X N019 125.2(5) . . ?
N00W C02X N019 108.6(4) . . ?
N00W C02Y H02Y 111.7 . . ?
N00W C02Y C030 103.2(4) . . ?
N01B C02Y N00W 114.9(4) . . ?
N01B C02Y H02Y 111.7 . . ?
N01B C02Y C030 102.9(3) . . ?
C030 C02Y H02Y 111.7 . . ?
O00C C02Z N013 126.5(4) . . ?
O00C C02Z N01U 125.7(5) . . ?
N01U C02Z N013 107.8(4) . . ?
N019 C030 C02Y 103.3(4) . . ?
N019 C030 H030 111.4 . . ?
N01A C030 N019 115.3(4) . . ?
N01A C030 C02Y 103.5(4) . . ?
N01A C030 H030 111.4 . . ?
C02Y C030 H030 111.4 . . ?
N010 C031 C02L 102.9(3) . . ?
N010 C031 H031 111.8 . . ?
N018 C031 N010 114.7(4) . . ?
N018 C031 C02L 103.0(3) . . ?
N018 C031 H031 111.8 . . ?
C02L C031 H031 111.8 . . ?
C035 C032 S004 120.2(4) . . ?
C035 C032 S007 121.5(4) . . ?
N0 C032 S004 121.1(9) . . ?
N0 C032 C035 118.3(10) . . ?
N0AA C032 S007 113.1(13) . . ?
N0AA C032 C035 125.2(13) . . ?
O00S C034 N01G 124.6(5) . . ?
O00S C034 N01O 126.3(5) . . ?
N01O C034 N01G 109.1(4) . . ?
C04O C035 C032 120.5(5) . . ?
C04T C035 C032 121.8(5) . . ?
C04T C035 C04O 117.7(5) . . ?
N014 C037 N01D 112.5(4) . . ?
N014 C037 H03E 109.1 . . ?
N014 C037 H03F 109.1 . . ?
N01D C037 H03E 109.1 . . ?
N01D C037 H03F 109.1 . . ?
H03E C037 H03F 107.8 . . ?
O00J C038 N012 126.2(5) . . ?
O00J C038 N01F 126.0(5) . . ?
N012 C038 N01F 107.8(4) . . ?
O00M C039 N01L 124.5(5) . . ?
O00M C039 N01V 126.8(5) . . ?
N01L C039 N01V 108.7(4) . . ?
O00H C03A N010 127.0(4) . . ?
O00H C03A N014 124.5(4) . . ?
N010 C03A N014 108.5(4) . . ?
N010 C03B H03G 108.9 . . ?
N010 C03B H03I 108.9 . . ?
N01C C03B N010 113.4(4) 3_756 . ?
N01C C03B H03G 108.9 3_756 . ?
N01C C03B H03I 108.9 3_756 . ?
H03G C03B H03I 107.7 . . ?
N00V C03C C02U 103.4(4) . . ?
N00V C03C H03K 111.5 . . ?
N00Z C03C N00V 114.2(4) . . ?
N00Z C03C C02U 104.1(4) . . ?
N00Z C03C H03K 111.5 . . ?
C02U C03C H03K 111.5 . . ?
N012 C03D H03A 108.8 . . ?
N012 C03D H03B 108.8 . . ?
N01L C03D N012 113.6(4) . . ?
N01L C03D H03A 108.8 . . ?
N01L C03D H03B 108.8 . . ?
H03A C03D H03B 107.7 . . ?
O00O C03F N01S 126.7(5) . . ?
O00O C03F N01W 124.9(5) . . ?
N01S C03F N01W 108.3(4) . . ?
N01F C03H H03H 111.6 . . ?
N01F C03H C04N 103.5(4) . . ?
N01K C03H N01F 115.4(4) . . ?
N01K C03H H03H 111.6 . . ?
N01K C03H C04N 102.5(4) . . ?
C04N C03H H03H 111.6 . . ?
N013 C03I N018 113.5(4) . 3_756 ?
N013 C03I H03L 108.9 . . ?
N013 C03I H03M 108.9 . . ?
N018 C03I H03L 108.9 3_756 . ?
N018 C03I H03M 108.9 3_756 . ?
H03L C03I H03M 107.7 . . ?
N01G C03J H03J 111.1 . . ?
N01G C03J C03O 103.7(4) . . ?
N01X C03J N01G 115.6(4) . . ?
N01X C03J H03J 111.1 . . ?
N01X C03J C03O 103.6(4) . . ?
C03O C03J H03J 111.1 . . ?
O00K C03L N01R 127.4(5) . . ?
O00K C03L N024 126.2(5) . . ?
N01R C03L N024 106.4(4) . . ?
N01H C03M C02W 103.6(4) . . ?
N01H C03M H03P 111.4 . . ?
N01U C03M N01H 115.4(4) . . ?
N01U C03M C02W 103.1(4) . . ?
N01U C03M H03P 111.4 . . ?
C02W C03M H03P 111.4 . . ?
N01R C03N N01S 114.3(4) . . ?
N01R C03N H03N 112.2 . . ?
N01R C03N C043 103.1(4) . . ?
N01S C03N H03N 112.2 . . ?
N01S C03N C043 102.1(4) . . ?
C043 C03N H03N 112.2 . . ?
N01O C03O C03J 102.2(4) . . ?
N01O C03O H03O 112.0 . . ?
N01P C03O N01O 114.8(4) . . ?
N01P C03O C03J 103.1(4) . . ?
N01P C03O H03O 112.0 . . ?
C03J C03O H03O 112.0 . . ?
N00V C03P H03Q 108.9 . . ?
N00V C03P H03R 108.9 . . ?
N01B C03P N00V 113.3(4) . . ?
N01B C03P H03Q 108.9 . . ?
N01B C03P H03R 108.9 . . ?
H03Q C03P H03R 107.7 . . ?
N00W C03Q N00Z 113.0(3) . . ?
N00W C03Q H03S 109.0 . . ?
N00W C03Q H03T 109.0 . . ?
N00Z C03Q H03S 109.0 . . ?
N00Z C03Q H03T 109.0 . . ?
H03S C03Q H03T 107.8 . . ?
N019 C03R N01H 114.3(4) . . ?
N019 C03R H03U 108.7 . . ?
N019 C03R H03V 108.7 . . ?
N01H C03R H03U 108.7 . . ?
N01H C03R H03V 108.7 . . ?
H03U C03R H03V 107.6 . . ?
O00L C03S N023 124.9(4) . . ?
O00L C03S N02C 125.2(5) . . ?
N023 C03S N02C 109.9(4) . . ?
O00N C03T N01P 126.7(5) . . ?
O00N C03T N01X 126.2(5) . . ?
N01P C03T N01X 107.0(4) . . ?
C05E C03U S004 120.4(5) . . ?
C05E C03U S008 129.7(6) . . ?
C05E C03U N77 103.7(8) . . ?
C05E C03U N0AA 101.7(9) . . ?
N77 C03U S004 135.9(7) . . ?
N0AA C03U S008 128.6(9) . . ?
N01T C03W H03W 111.4 . . ?
N01T C03W C04C 103.5(4) . . ?
N021 C03W N01T 115.0(4) . . ?
N021 C03W H03W 111.4 . . ?
N021 C03W C04C 103.5(4) . . ?
C04C C03W H03W 111.4 . . ?
N00T C03X N00X 113.9(4) . . ?
N00T C03X H03X 108.8 . . ?
N00T C03X H03Y 108.8 . . ?
N00X C03X H03X 108.8 . . ?
N00X C03X H03Y 108.8 . . ?
H03X C03X H03Y 107.7 . . ?
N01F C03Z H03C 108.7 . . ?
N01F C03Z H03D 108.7 . . ?
N01X C03Z N01F 114.2(4) . . ?
N01X C03Z H03C 108.7 . . ?
N01X C03Z H03D 108.7 . . ?
H03C C03Z H03D 107.6 . . ?
N01A C040 N01U 113.1(4) . . ?
N01A C040 H04S 109.0 . . ?
N01A C040 H04T 109.0 . . ?
N01U C040 H04S 109.0 . . ?
N01U C040 H04T 109.0 . . ?
H04S C040 H04T 107.8 . . ?
N01R C041 H04A 109.1 . . ?
N01R C041 H04B 109.1 . . ?
N021 C041 N01R 112.5(4) . . ?
N021 C041 H04A 109.1 . . ?
N021 C041 H04B 109.1 . . ?
H04A C041 H04B 107.8 . . ?
N01W C043 C03N 104.6(4) . . ?
N01W C043 H043 111.2 . . ?
N024 C043 N01W 114.8(4) . . ?
N024 C043 C03N 103.3(4) . . ?
N024 C043 H043 111.2 . . ?
C03N C043 H043 111.2 . . ?
N01L C044 H044 111.3 . . ?
N01L C044 C049 104.0(4) . . ?
N027 C044 N01L 115.1(4) . . ?
N027 C044 H044 111.3 . . ?
N027 C044 C049 103.4(4) . . ?
C049 C044 H044 111.3 . . ?
C056 C045 C04H 121.1(5) . . ?
C05L C045 C04H 122.5(6) . . ?
C05L C045 C056 116.4(5) . . ?
O00Y C046 N01K 126.2(5) . . ?
O00Y C046 N02N 126.1(5) . . ?
N02N C046 N01K 107.7(5) . . ?
N01Z C047 H047 111.7 . . ?
N01Z C047 C05D 103.6(4) . . ?
N022 C047 N01Z 114.1(4) . . ?
N022 C047 H047 111.7 . . ?
N022 C047 C05D 103.3(4) . . ?
C05D C047 H047 111.7 . . ?
O015 C048 N020 125.7(6) . . ?
O015 C048 N027 126.6(6) . . ?
N020 C048 N027 107.8(4) . . ?
N01V C049 C044 103.4(4) . . ?
N01V C049 H049 111.5 . . ?
N020 C049 N01V 115.4(4) . . ?
N020 C049 C044 103.1(4) . . ?
N020 C049 H049 111.5 . . ?
C044 C049 H049 111.5 . . ?
O00R C04A N021 125.1(5) . . ?
O00R C04A N02I 124.7(6) . . ?
N021 C04A N02I 110.2(5) . . ?
N01Y C04C C03W 103.5(4) . . ?
N01Y C04C H04C 111.0 . . ?
N02I C04C N01Y 115.5(5) . . ?
N02I C04C C03W 104.6(4) . . ?
N02I C04C H04C 111.0 . . ?
C03W C04C H04C 111.0 . . ?
O011 C04D N022 125.6(5) . . ?
O011 C04D N025 126.9(5) . . ?
N025 C04D N022 107.5(5) . . ?
N01E C04E H04U 119.3 . . ?
N01E C04E C04O 121.4(5) . . ?
C04O C04E H04U 119.3 . . ?
N01E C04F H04V 119.3 . . ?
N01E C04F C04T 121.5(5) . . ?
C04T C04F H04V 119.3 . . ?
O01J C04G N02J 124.4(5) . . ?
O01J C04G N02K 127.4(6) . . ?
N02K C04G N02J 108.2(5) . . ?
C045 C04H S006 118.5(4) . . ?
C045 C04H S008 117.7(5) . . ?
N58 C04H S008 115.3(8) . . ?
N58 C04H C045 127.1(9) . . ?
N77 C04H S006 113.5(6) . . ?
N77 C04H C045 127.9(7) . . ?
N01Z C04I N02C 113.2(4) . . ?
N01Z C04I H04D 108.9 . . ?
N01Z C04I H04E 108.9 . . ?
N02C C04I H04D 108.9 . . ?
N02C C04I H04E 108.9 . . ?
H04D C04I H04E 107.8 . . ?
N01G C04K H04F 108.9 . . ?
N01G C04K H04G 108.9 . . ?
N01K C04K N01G 113.6(4) . . ?
N01K C04K H04F 108.9 . . ?
N01K C04K H04G 108.9 . . ?
H04F C04K H04G 107.7 . . ?
N02G C04L H04L 111.5 . . ?
N02G C04L C04P 103.9(4) . . ?
N02M C04L N02G 114.3(4) . . ?
N02M C04L H04L 111.5 . . ?
N02M C04L C04P 103.6(4) . . ?
C04P C04L H04L 111.5 . . ?
N012 C04N C03H 102.7(4) . . ?
N012 C04N H04N 111.7 . . ?
N02N C04N N012 114.5(5) . . ?
N02N C04N C03H 104.0(4) . . ?
N02N C04N H04N 111.7 . . ?
C03H C04N H04N 111.7 . . ?
C035 C04O H04X 120.0 . . ?
C04E C04O C035 119.9(5) . . ?
C04E C04O H04X 120.0 . . ?
N02D C04P N02E 114.7(4) . . ?
N02D C04P C04L 102.9(4) . . ?
N02D C04P H04P 112.0 . . ?
N02E C04P C04L 102.7(4) . . ?
N02E C04P H04P 112.0 . . ?
C04L C04P H04P 112.0 . . ?
N01S C04Q H04H 108.9 . . ?
N01S C04Q H04I 108.9 . . ?
N01T C04Q N01S 113.4(4) . . ?
N01T C04Q H04H 108.9 . . ?
N01T C04Q H04I 108.9 . . ?
H04H C04Q H04I 107.7 . . ?
N01V C04R N023 114.0(4) . . ?
N01V C04R H04J 108.8 . . ?
N01V C04R H04K 108.8 . . ?
N023 C04R H04J 108.8 . . ?
N023 C04R H04K 108.8 . . ?
H04J C04R H04K 107.7 . . ?
N01Y C04S H04M 108.7 . . ?
N01Y C04S H04O 108.7 . . ?
N02D C04S N01Y 114.0(4) . . ?
N02D C04S H04M 108.7 . . ?
N02D C04S H04O 108.7 . . ?
H04M C04S H04O 107.6 . . ?
C035 C04T H04Y 120.2 . . ?
C04F C04T C035 119.6(5) . . ?
C04F C04T H04Y 120.2 . . ?
O016 C04U N02D 125.3(6) . . ?
O016 C04U N02G 125.9(5) . . ?
N02D C04U N02G 108.8(5) . . ?
N023 C04W H04W 111.5 . . ?
N023 C04W C058 103.1(4) . . ?
N02K C04W N023 114.5(5) . . ?
N02K C04W H04W 111.5 . . ?
N02K C04W C058 104.2(4) . . ?
C058 C04W H04W 111.5 . . ?
N01O C04X H04Q 108.8 . . ?
N01O C04X H04R 108.8 . . ?
N01W C04X N01O 113.8(5) . . ?
N01W C04X H04Q 108.8 . . ?
N01W C04X H04R 108.8 . . ?
H04Q C04X H04R 107.7 . . ?
O00U C04Y N01Z 125.2(5) . . ?
O00U C04Y N029 125.4(6) . . ?
N029 C04Y N01Z 109.4(4) . . ?
C05I C04Z N02A 119.9(6) . . ?
C05N C04Z N02A 120.4(6) . . ?
C05N C04Z C05I 119.6(6) . . ?
N025 C050 H05A 109.1 . . ?
N025 C050 H05B 109.1 . . ?
N02G C050 N025 112.3(4) . . ?
N02G C050 H05A 109.1 . . ?
N02G C050 H05B 109.1 . . ?
H05A C050 H05B 107.9 . . ?
N01P C051 H05C 109.1 . . ?
N01P C051 H05D 109.1 . . ?
N024 C051 N01P 112.7(4) . . ?
N024 C051 H05C 109.1 . . ?
N024 C051 H05D 109.1 . . ?
H05C C051 H05D 107.8 . . ?
N02A C052 H052 119.4 . . ?
N02A C052 C056 121.2(6) . . ?
C056 C052 H052 119.4 . . ?
C05K C053 N01E 116.8(5) . . ?
C05T C053 N01E 122.5(6) . . ?
C05T C053 C05K 120.7(6) . . ?
N029 C054 H05E 109.0 . . ?
N029 C054 H05F 109.0 . . ?
N02M C054 N029 112.8(5) . . ?
N02M C054 H05E 109.0 . . ?
N02M C054 H05F 109.0 . . ?
H05E C054 H05F 107.8 . . ?
N020 C055 H05G 109.0 . . ?
N020 C055 H05H 109.0 . . ?
N02K C055 N020 112.9(4) . . ?
N02K C055 H05G 109.0 . . ?
N02K C055 H05H 109.0 . . ?
H05G C055 H05H 107.8 . . ?
C045 C056 H056 119.7 . . ?
C052 C056 C045 120.6(6) . . ?
C052 C056 H056 119.7 . . ?
O01M C057 N02E 126.2(6) . . ?
O01M C057 N02M 125.1(6) . . ?
N02E C057 N02M 108.7(5) . . ?
N02C C058 C04W 104.3(4) . . ?
N02C C058 H058 111.4 . . ?
N02J C058 N02C 114.5(5) . . ?
N02J C058 C04W 103.2(5) . . ?
N02J C058 H058 111.4 . . ?
C04W C058 H058 111.4 . . ?
N02E C059 H05I 108.8 . . ?
N02E C059 H05J 108.8 . . ?
N02I C059 N02E 113.6(5) . . ?
N02I C059 H05I 108.8 . . ?
N02I C059 H05J 108.8 . . ?
H05I C059 H05J 107.7 . . ?
N022 C05A N02J 112.4(4) . . ?
N022 C05A H05K 109.1 . . ?
N022 C05A H05L 109.1 . . ?
N02J C05A H05K 109.1 . . ?
N02J C05A H05L 109.1 . . ?
H05K C05A H05L 107.9 . . ?
C05O C05B I002 123.1(6) . . ?
C05O C05B C05P 122.2(6) . . ?
C05O C05B I2 108.1(6) . . ?
C05P C05B I002 114.6(5) . . ?
C05P C05B I2 129.6(6) . . ?
N027 C05C N02N 113.1(5) . . ?
N027 C05C H05M 109.0 . . ?
N027 C05C H05N 109.0 . . ?
N02N C05C H05M 109.0 . . ?
N02N C05C H05N 109.0 . . ?
H05M C05C H05N 107.8 . . ?
N025 C05D N029 115.3(5) . . ?
N025 C05D C047 103.9(4) . . ?
N025 C05D H05O 111.4 . . ?
N029 C05D C047 102.9(4) . . ?
N029 C05D H05O 111.4 . . ?
C047 C05D H05O 111.4 . . ?
S007 C05E N58 139.1(8) . . ?
C03U C05E S006 124.6(6) . . ?
C03U C05E S007 126.4(6) . . ?
C03U C05E N58 94.3(8) . . ?
C03U C05E N0 109.2(9) . . ?
N0 C05E S006 125.9(8) . . ?
N02A C05G H05P 120.0 . . ?
N02A C05G C05L 119.9(6) . . ?
C05L C05G H05P 120.0 . . ?
C05J C05H I001 113.4(6) . . ?
C05J C05H I10 121.4(6) . . ?
C05S C05H I001 124.5(6) . . ?
C05S C05H C05J 122.0(6) . . ?
C05S C05H I10 116.6(6) . . ?
C04Z C05I H05Q 120.4 . . ?
C05P C05I C04Z 119.2(7) . . ?
C05P C05I H05Q 120.4 . . ?
C05H C05J H05R 121.3 . . ?
C05K C05J C05H 117.3(7) . . ?
C05K C05J H05R 121.3 . . ?
C053 C05K H05S 120.9 . . ?
C05J C05K C053 118.3(6) . . ?
C05J C05K H05S 120.9 . . ?
C045 C05L C05G 121.4(6) . . ?
C045 C05L H05T 119.3 . . ?
C05G C05L H05T 119.3 . . ?
C04Z C05N H05U 119.6 . . ?
C04Z C05N C05O 120.8(7) . . ?
C05O C05N H05U 119.6 . . ?
C05B C05O C05N 120.5(8) . . ?
C05B C05O H05V 119.8 . . ?
C05N C05O H05V 119.8 . . ?
C05B C05P H05W 121.1 . . ?
C05I C05P C05B 117.7(7) . . ?
C05I C05P H05W 121.1 . . ?
C05H C05S H05X 119.4 . . ?
C05H C05S C05T 121.1(7) . . ?
C05T C05S H05X 119.4 . . ?
C053 C05T C05S 120.6(7) . . ?
C053 C05T H05Y 119.7 . . ?
C05S C05T H05Y 119.7 . . ?
C04H N58 C05E 121.6(13) . . ?
C04H N77 C03U 115.4(10) . . ?
C032 N0 C05E 101.4(13) . . ?
C032 N0AA C03U 110.8(17) . . ?
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
I001 C05H 2.128(7) . ?
I002 C05B 2.096(6) . ?
S004 C032 1.763(6) . ?
S004 C03U 1.587(8) . ?
S006 C04H 1.862(7) . ?
S006 C05E 1.606(7) . ?
S007 C032 1.783(8) . ?
S007 C05E 1.469(11) . ?
S008 C03U 1.636(7) . ?
S008 C04H 1.901(7) . ?
O009 C02Q 1.244(6) . ?
O00A C02F 1.214(6) . ?
O00B C02X 1.224(6) . ?
O00C C02Z 1.221(6) . ?
O00D C02R 1.225(6) . ?
O00E C02V 1.234(6) . ?
O00F C02P 1.225(6) . ?
O00H C03A 1.232(6) . ?
O00J C038 1.227(6) . ?
O00K C03L 1.200(6) . ?
O00L C03S 1.235(6) . ?
O00M C039 1.218(6) . ?
O00N C03T 1.197(6) . ?
O00O C03F 1.225(6) . ?
O00Q C02T 1.229(6) . ?
O00R C04A 1.245(7) . ?
O00S C034 1.234(6) . ?
N00T C02L 1.446(6) . ?
N00T C02Q 1.370(6) . ?
N00T C03X 1.440(6) . ?
O00U C04Y 1.228(6) . ?
N00V C02P 1.359(6) . ?
N00V C03C 1.450(6) . ?
N00V C03P 1.463(6) . ?
N00W C02X 1.358(7) . ?
N00W C02Y 1.443(6) . ?
N00W C03Q 1.453(6) . ?
N00X C02F 1.374(6) . ?
N00X C02U 1.461(6) . ?
N00X C03X 1.453(6) . ?
O00Y C046 1.225(7) . ?
N00Z C02F 1.384(6) . ?
N00Z C03C 1.433(6) . ?
N00Z C03Q 1.458(6) . ?
N010 C031 1.443(5) . ?
N010 C03A 1.350(6) . ?
N010 C03B 1.461(6) . ?
O011 C04D 1.197(7) . ?
N012 C038 1.366(6) . ?
N012 C03D 1.447(7) . ?
N012 C04N 1.453(7) . ?
N013 C02W 1.453(6) . ?
N013 C02Z 1.367(7) . ?
N013 C03I 1.448(6) . ?
N014 C02L 1.457(5) . ?
N014 C037 1.434(6) . ?
N014 C03A 1.378(6) . ?
O015 C048 1.219(7) . ?
O016 C04U 1.216(7) . ?
N018 C02Q 1.361(6) . ?
N018 C031 1.436(6) . ?
N018 C03I 1.455(6) 3_756 ?
N019 C02X 1.371(6) . ?
N019 C030 1.450(7) . ?
N019 C03R 1.433(6) . ?
N01A C02R 1.358(7) . ?
N01A C030 1.441(6) . ?
N01A C040 1.451(6) . ?
N01B C02R 1.381(6) . ?
N01B C02Y 1.443(6) . ?
N01B C03P 1.439(7) . ?
N01C C02V 1.372(6) . ?
N01C C02W 1.442(6) . ?
N01C C03B 1.437(6) 3_756 ?
N01D C02P 1.369(6) . ?
N01D C02U 1.448(6) . ?
N01D C037 1.442(6) . ?
N01E C04E 1.347(8) . ?
N01E C04F 1.352(8) . ?
N01E C053 1.450(7) . ?
N01F C038 1.369(7) . ?
N01F C03H 1.445(6) . ?
N01F C03Z 1.444(6) . ?
N01G C034 1.362(7) . ?
N01G C03J 1.451(6) . ?
N01G C04K 1.448(7) . ?
N01H C02V 1.367(7) . ?
N01H C03M 1.446(6) . ?
N01H C03R 1.434(6) . ?
O01J C04G 1.219(8) . ?
N01K C03H 1.437(7) . ?
N01K C046 1.382(7) . ?
N01K C04K 1.439(7) . ?
N01L C039 1.376(7) . ?
N01L C03D 1.443(7) . ?
N01L C044 1.458(6) . ?
O01M C057 1.229(7) . ?
N01O C034 1.354(7) . ?
N01O C03O 1.455(6) . ?
N01O C04X 1.458(7) . ?
N01P C03O 1.444(7) . ?
N01P C03T 1.380(7) . ?
N01P C051 1.449(7) . ?
N01R C03L 1.373(7) . ?
N01R C03N 1.424(7) . ?
N01R C041 1.466(7) . ?
N01S C03F 1.373(7) . ?
N01S C03N 1.447(6) . ?
N01S C04Q 1.455(6) . ?
N01T C02T 1.375(7) . ?
N01T C03W 1.460(6) . ?
N01T C04Q 1.440(8) . ?
N01U C02Z 1.358(6) . ?
N01U C03M 1.438(7) . ?
N01U C040 1.461(6) . ?
N01V C039 1.378(7) . ?
N01V C049 1.449(6) . ?
N01V C04R 1.440(7) . ?
N01W C03F 1.375(7) . ?
N01W C043 1.448(6) . ?
N01W C04X 1.426(7) . ?
N01X C03J 1.441(7) . ?
N01X C03T 1.390(7) . ?
N01X C03Z 1.438(7) . ?
N01Y C02T 1.369(7) . ?
N01Y C04C 1.444(6) . ?
N01Y C04S 1.449(7) . ?
N01Z C047 1.464(6) . ?
N01Z C04I 1.433(7) . ?
N01Z C04Y 1.359(7) . ?
N020 C048 1.357(8) . ?
N020 C049 1.441(6) . ?
N020 C055 1.474(7) . ?
N021 C03W 1.441(6) . ?
N021 C041 1.445(7) . ?
N021 C04A 1.355(8) . ?
N022 C047 1.453(7) . ?
N022 C04D 1.390(7) . ?
N022 C05A 1.432(8) . ?
N023 C03S 1.352(7) . ?
N023 C04R 1.446(6) . ?
N023 C04W 1.461(6) . ?
N024 C03L 1.391(7) . ?
N024 C043 1.441(7) . ?
N024 C051 1.443(7) . ?
N025 C04D 1.366(7) . ?
N025 C050 1.446(7) . ?
N025 C05D 1.437(7) . ?
N027 C044 1.431(7) . ?
N027 C048 1.376(8) . ?
N027 C05C 1.423(8) . ?
N029 C04Y 1.349(7) . ?
N029 C054 1.452(7) . ?
N029 C05D 1.443(7) . ?
N02A C04Z 1.454(7) . ?
N02A C052 1.321(8) . ?
N02A C05G 1.367(8) . ?
N02C C03S 1.374(6) . ?
N02C C04I 1.459(7) . ?
N02C C058 1.449(7) . ?
N02D C04P 1.447(7) . ?
N02D C04S 1.434(8) . ?
N02D C04U 1.357(7) . ?
N02E C04P 1.463(7) . ?
N02E C057 1.359(8) . ?
N02E C059 1.463(7) . ?
N02G C04L 1.470(6) . ?
N02G C04U 1.380(8) . ?
N02G C050 1.431(7) . ?
N02I C04A 1.378(7) . ?
N02I C04C 1.441(8) . ?
N02I C059 1.420(8) . ?
N02J C04G 1.374(9) . ?
N02J C058 1.438(8) . ?
N02J C05A 1.460(7) . ?
N02K C04G 1.367(7) . ?
N02K C04W 1.425(8) . ?
N02K C055 1.434(8) . ?
C02L H02L 1.0000 . ?
C02L C031 1.555(6) . ?
N02M C04L 1.455(7) . ?
N02M C054 1.438(8) . ?
N02M C057 1.367(8) . ?
N02N C046 1.357(7) . ?
N02N C04N 1.442(7) . ?
N02N C05C 1.450(7) . ?
C02U H02U 1.0000 . ?
C02U C03C 1.542(6) . ?
C02W H02W 1.0000 . ?
C02W C03M 1.549(6) . ?
C02Y H02Y 1.0000 . ?
C02Y C030 1.553(6) . ?
C030 H030 1.0000 . ?
C031 H031 1.0000 . ?
C032 C035 1.449(7) . ?
C032 N0 1.32(2) . ?
C032 N0AA 1.27(2) . ?
C035 C04O 1.413(8) . ?
C035 C04T 1.395(8) . ?
C037 H03E 0.9900 . ?
C037 H03F 0.9900 . ?
C03B H03G 0.9900 . ?
C03B H03I 0.9900 . ?
C03C H03K 1.0000 . ?
C03D H03A 0.9900 . ?
C03D H03B 0.9900 . ?
C03H H03H 1.0000 . ?
C03H C04N 1.553(7) . ?
C03I H03L 0.9900 . ?
C03I H03M 0.9900 . ?
C03J H03J 1.0000 . ?
C03J C03O 1.559(7) . ?
C03M H03P 1.0000 . ?
C03N H03N 1.0000 . ?
C03N C043 1.559(7) . ?
C03O H03O 1.0000 . ?
C03P H03Q 0.9900 . ?
C03P H03R 0.9900 . ?
C03Q H03S 0.9900 . ?
C03Q H03T 0.9900 . ?
C03R H03U 0.9900 . ?
C03R H03V 0.9900 . ?
C03U C05E 1.362(8) . ?
C03U N77 1.435(10) . ?
C03U N0AA 1.53(3) . ?
C03W H03W 1.0000 . ?
C03W C04C 1.541(8) . ?
C03X H03X 0.9900 . ?
C03X H03Y 0.9900 . ?
C03Z H03C 0.9900 . ?
C03Z H03D 0.9900 . ?
C040 H04S 0.9900 . ?
C040 H04T 0.9900 . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C043 H043 1.0000 . ?
C044 H044 1.0000 . ?
C044 C049 1.549(7) . ?
C045 C04H 1.439(8) . ?
C045 C056 1.418(9) . ?
C045 C05L 1.368(9) . ?
C047 H047 1.0000 . ?
C047 C05D 1.541(8) . ?
C049 H049 1.0000 . ?
C04C H04C 1.0000 . ?
C04E H04U 0.9500 . ?
C04E C04O 1.365(8) . ?
C04F H04V 0.9500 . ?
C04F C04T 1.376(8) . ?
C04H N58 1.061(18) . ?
C04H N77 1.239(14) . ?
C04I H04D 0.9900 . ?
C04I H04E 0.9900 . ?
C04K H04F 0.9900 . ?
C04K H04G 0.9900 . ?
C04L H04L 1.0000 . ?
C04L C04P 1.543(8) . ?
C04N H04N 1.0000 . ?
C04O H04X 0.9500 . ?
C04P H04P 1.0000 . ?
C04Q H04H 0.9900 . ?
C04Q H04I 0.9900 . ?
C04R H04J 0.9900 . ?
C04R H04K 0.9900 . ?
C04S H04M 0.9900 . ?
C04S H04O 0.9900 . ?
C04T H04Y 0.9500 . ?
C04W H04W 1.0000 . ?
C04W C058 1.541(8) . ?
C04X H04Q 0.9900 . ?
C04X H04R 0.9900 . ?
C04Z C05I 1.429(10) . ?
C04Z C05N 1.343(10) . ?
C050 H05A 0.9900 . ?
C050 H05B 0.9900 . ?
C051 H05C 0.9900 . ?
C051 H05D 0.9900 . ?
C052 H052 0.9500 . ?
C052 C056 1.360(9) . ?
C053 C05K 1.449(9) . ?
C053 C05T 1.304(9) . ?
C054 H05E 0.9900 . ?
C054 H05F 0.9900 . ?
C055 H05G 0.9900 . ?
C055 H05H 0.9900 . ?
C056 H056 0.9500 . ?
C058 H058 1.0000 . ?
C059 H05I 0.9900 . ?
C059 H05J 0.9900 . ?
C05A H05K 0.9900 . ?
C05A H05L 0.9900 . ?
C05B C05O 1.302(11) . ?
C05B C05P 1.422(12) . ?
C05B I2 2.074(7) . ?
C05C H05M 0.9900 . ?
C05C H05N 0.9900 . ?
C05D H05O 1.0000 . ?
C05E N58 1.559(14) . ?
C05E N0 1.60(2) . ?
C05G H05P 0.9500 . ?
C05G C05L 1.373(9) . ?
C05H C05J 1.428(10) . ?
C05H C05S 1.296(12) . ?
C05H I10 2.087(7) . ?
C05I H05Q 0.9500 . ?
C05I C05P 1.391(10) . ?
C05J H05R 0.9500 . ?
C05J C05K 1.415(9) . ?
C05K H05S 0.9500 . ?
C05L H05T 0.9500 . ?
C05N H05U 0.9500 . ?
C05N C05O 1.399(10) . ?
C05O H05V 0.9500 . ?
C05P H05W 0.9500 . ?
C05S H05X 0.9500 . ?
C05S C05T 1.424(11) . ?
C05T H05Y 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.014 -0.003 7800 2491 ' '
