# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOC-40_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pw2rf
_database_code_depnum_ccdc_archive 'CCDC 2498685'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H108 In15 N7 O45 S6, C5 H4 O2 S, 5[CH4O], 1[CH4O]'
_chemical_formula_sum            'C83 H136 In15 N7 O53 S7'
_chemical_formula_weight         4026.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In S'
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'
In In 0.0822 5.0449 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5466(2)
_cell_length_b                   17.0764(2)
_cell_length_c                   24.2512(2)
_cell_angle_alpha                75.8810(10)
_cell_angle_beta                 87.5360(10)
_cell_angle_gamma                69.6850(10)
_cell_volume                     5849.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    62458
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3780
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    25.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.981
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    113.00 175.00   0.50    0.07    --  109.44  57.00  90.00  124
  2  ω     85.00 175.00   0.50    0.07    --  109.44  78.00 -16.00  180
  3  ω     96.00 129.00   0.50    0.07    --  109.44  57.00 -60.00   66
  4  ω    140.00 173.00   0.50    0.07    --  109.44  57.00 -60.00   66
  5  ω     22.00 119.00   0.50    0.05    --   46.37  78.00 -16.00  194
  6  ω     32.00 120.00   0.50    0.05    --   46.37  38.00  90.00  176
  7  ω     40.00 106.00   0.50    0.07    --  109.44 -99.00  60.00  132
  8  ω     56.00 102.00   0.50    0.07    --  109.44 -77.00  60.00   92
  9  ω     72.00 106.00   0.50    0.07    --  109.44 -99.00  30.00   68
 10  ω     64.00  90.00   0.50    0.07    --  109.44 -99.00   0.00   52
 11  ω     37.00  62.00   0.50    0.07    --  109.44 -57.00  90.00   50
 12  ω     37.00  62.00   0.50    0.07    --  109.44 -57.00   0.00   50
 13  ω     37.00  62.00   0.50    0.07    --  109.44 -57.00-120.00   50
 14  ω     37.00 107.00   0.50    0.07    --  109.44 -78.00-141.00  140
 15  ω    -25.00  71.00   0.50    0.05    --   46.37 -78.00-141.00  192
 16  ω    -29.00  23.00   0.50    0.05    --   46.37 -19.00-120.00  104
 17  ω    -29.00  23.00   0.50    0.05    --   46.37 -19.00 -90.00  104
 18  ω    -70.00  27.00   0.50    0.05    --  -46.37  78.00 -16.00  194
 19  ω    -69.00 -24.00   0.50    0.07    --  -97.00  57.00-150.00   90
 20  ω    -29.00  29.00   0.50    0.05    --  -46.37  19.00 -90.00  116
 21  ω   -108.00 -24.00   0.50    0.07    --  -97.00  77.00 -90.00  168
 22  ω   -113.00 -24.00   0.50    0.07    --  -97.00  78.00 -16.00  178
 23  ω    -69.00 -25.00   0.50    0.07    --  -97.00  57.00 150.00   88
 24  ω   -112.00 -86.00   0.50    0.07    --  -97.00 125.00  30.00   52
 25  ω   -112.00 -27.00   0.50    0.07    --  -97.00 125.00 120.00  170
 26  ω   -127.00 -33.00   0.50    0.07    --  -97.00 146.00 115.79  188
 27  ω   -130.00 -35.00   0.50    0.07    --  -97.00 151.00 -56.34  190
 28  ω   -112.00 -27.00   0.50    0.07    --  -97.00 125.00 -60.00  170
 29  ω   -126.00 -33.00   0.50    0.07    --  -97.00 144.00-140.85  186
 30  ω   -112.00 -27.00   0.50    0.07    --  -97.00 125.00-150.00  170
 31  ω   -112.00 -27.00   0.50    0.07    --  -97.00 125.00-180.00  170
 32  ω   -170.00 -82.00   0.50    0.07    --  -97.00 -44.00  65.42  176
 33  ω   -170.00 -76.00   0.50    0.07    --  -97.00 -69.00 101.88  188
 34  ω   -170.00 -76.00   0.50    0.07    --  -97.00 -69.00 101.88  188
 35  ω   -170.00 -78.00   0.50    0.07    --  -97.00 -66.00 -61.25  184
 36  ω   -119.00 -22.00   0.50    0.05    --  -46.37 -78.00-141.00  194
 37  ω   -170.00 -73.00   0.50    0.07    --  -97.00 -78.00-141.00  194
 38  ω   -168.00 -91.00   0.50    0.07    --  -97.00 -99.00 -90.00  154
 39  ω   -167.00 -82.00   0.50    0.07    --  -97.00-125.00  30.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171442000
_diffrn_orient_matrix_UB_12      -0.0333197000
_diffrn_orient_matrix_UB_13      -0.0545054000
_diffrn_orient_matrix_UB_21      -0.0880581000
_diffrn_orient_matrix_UB_22      -0.0227550000
_diffrn_orient_matrix_UB_23      0.0083595000
_diffrn_orient_matrix_UB_31      -0.0560415000
_diffrn_orient_matrix_UB_32      0.0906336000
_diffrn_orient_matrix_UB_33      -0.0354837000
_diffrn_oxdiff_ac3_digest_hkl    4110f05515b3ff4139dbc7a829aa7226318b19
_diffrn_oxdiff_digest_hkl        
;
43091bd006102bbee75b2a26b7c77a483cd62b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19461
_reflns_number_total             23090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         23090
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+12.0259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O61A-C62
 1.3 with sigma of 0.02
 C57-O45A
 1.3 with sigma of 0.02
 C74A-C73 = C78A-C73 = C74A-C36A
 1.4 with sigma of 0.02
 S3-C80 = S3A-C80A = S5-C1 = S5A-C1A = S4A-C23A = S4-C23 = S2-C2 = S2A-C2A =
 S7-C3 = S7A-C3A = S6A-C36A = S6-C36 = S1A-C4A = S1-C4 = S1-C55 = S1A-C53 = S3A-
 C68A = S3-C68 = S2A-C30 = S2-C29 = S7-C66 = S7A-C76 = S6A-C78A = S6-C78 = S4-
 C42 = S4A-C21 = S5A-C46 = S5-C59
 1.73 with sigma of 0.01
 S5-C59 = S5A-C46
 1.73 with sigma of 0.01
 C74A-C73 = C74A-C36A
 1.4 with sigma of 0.02
 C79A-C68A
 2.45 with sigma of 0.02
 C74A-C78A
 2.23 with sigma of 0.02
 C66-C3A
 1.4 with sigma of 0.02
 C76-C3
 1.4 with sigma of 0.02
 C76-C71 = C71-C66
 1.4 with sigma of 0.02
 C78-C73 = C74-C73 = C74-C36
 1.4 with sigma of 0.02
 C80A-C79A = C79A-C54 = C68A-C54
 1.4 with sigma of 0.02
 C36A-C78A
 2.4 with sigma of 0.02
 S2-C29 = S2A-C30
 1.73 with sigma of 0.01
 O8A-C63
 1.45 with sigma of 0.02
 In14-O8A
 2.35 with sigma of 0.02
 S5A-C46 \\sim S5-C59
 with sigma of 0.02
 S5A-C1A \\sim S5-C1
 with sigma of 0.02
 C46-C1 \\sim C59-C1A
 with sigma of 0.02
 S1A-C53 \\sim S1-C55
 with sigma of 0.02
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 S4A-C21 \\sim S4-C42
 with sigma of 0.02
 S4-C23 \\sim S4A-C23A
 with sigma of 0.02
 C53-C4 \\sim C55-C4A
 with sigma of 0.02
 S3A-C80A \\sim S3-C80
 with sigma of 0.02
 C23-C21 \\sim C42-C23A
 with sigma of 0.02
 C72A-C51 \\sim C72-C51
 with sigma of 0.02
 O12-C72A \\sim O12-C72
 with sigma of 0.02
2. Restrained planarity
 C74A, C36A, S6A, C78A, C73
 with sigma of 0.1
 C3, C76, C71, C66, S7
 with sigma of 0.1
 C54, S3A, C68A, C79A, C80A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
S6 \\sim C36 \\sim C74 \\sim C78 \\sim S6A \\sim C36A \\sim C74A \\sim C78A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O61A \\sim O61 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C57 \\sim O45 \\sim O45A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
S3 \\sim C68 \\sim C79 \\sim C80 \\sim S3A \\sim C68A \\sim C79A \\sim C80A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim S5 \\sim C46 \\sim C59 \\sim C1A \\sim S5A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C3 \\sim S7 \\sim C66 \\sim C76 \\sim C3A \\sim S7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
S4 \\sim C42 \\sim C23 \\sim S4A \\sim C23A \\sim C21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C4 \\sim C53 \\sim C55 \\sim S1A \\sim C4A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C2 \\sim C29 \\sim C30 \\sim S2A \\sim C2A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C72A \\sim C72: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
In14 \\sim O8 \\sim O8A \\sim C63: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(S6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H53A)=Sof(H55A)=Sof(S1A)=Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(S1)=Sof(C4)=Sof(H4)=Sof(H53)=Sof(H55)=FVAR(1)
 Sof(H46A)=Sof(H59A)=Sof(C1A)=Sof(H1A)=Sof(S5A)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(S5)=Sof(H46)=Sof(H59)=FVAR(2)
 Sof(H21A)=Sof(H42A)=Sof(S4A)=Sof(C23A)=Sof(H23A)=1-FVAR(3)
 Sof(S4)=Sof(H21)=Sof(H42)=Sof(C23)=Sof(H23)=FVAR(3)
 Sof(H66A)=Sof(H76A)=Sof(C3A)=Sof(H3A)=Sof(S7A)=1-FVAR(4)
 Sof(C3)=Sof(H3)=Sof(S7)=Sof(H66)=Sof(H76)=FVAR(4)
 Sof(H29A)=Sof(H30A)=Sof(S2A)=Sof(C2A)=Sof(H2A)=1-FVAR(5)
 Sof(S2)=Sof(C2)=Sof(H2)=Sof(H29)=Sof(H30)=FVAR(5)
 Sof(S6A)=Sof(C36A)=Sof(H36A)=Sof(C74A)=Sof(H74A)=Sof(C78A)=Sof(H78A)=1-FVAR(6)
 Sof(S6)=Sof(C36)=Sof(H36)=Sof(C74)=Sof(H74)=Sof(C78)=Sof(H78)=FVAR(6)
 Sof(S3A)=Sof(C68A)=Sof(H68A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=1-FVAR(7)
 Sof(S3)=Sof(C68)=Sof(H68)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=FVAR(7)
 Sof(H51C)=Sof(H51D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(8)
 Sof(H51A)=Sof(H51B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(8)
 Sof(O45A)=Sof(H45C)=1-FVAR(9)
 Sof(O45)=Sof(H45)=FVAR(9)
 Sof(H63C)=Sof(H63D)=Sof(O8A)=1-FVAR(10)
 Sof(O8)=Sof(H63A)=Sof(H63B)=FVAR(10)
 Fixed Sof: O61(0.75) H61(0.75) O61A(0.25) H61A(0.25)
 Fixed X: C74A(0.696609)
5.a Ternary CH refined with riding coordinates:
 O13(H13), O19(H19), O22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C51(H51C,H51D), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C63(H63C,H63D), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C69(H69A,H69B), C70(H70A,H70B), C72(H72A,H72B), C75(H75A,
 H75B), C77(H77A,H77B), C72A(H72C,H72D)
5.c Aromatic/amide H refined with riding coordinates:
 O24(H24), C1(H1), C2(H2), C3(H3), C4(H4), C21(H21), C21(H21A), C29(H29),
 C29(H29A), C30(H30), C30(H30A), C36(H36), C42(H42A), C42(H42), C46(H46),
 C46(H46A), C53(H53A), C53(H53), C55(H55A), C55(H55), C59(H59), C59(H59A),
 C66(H66A), C66(H66), C68(H68), C74(H74), C76(H76), C76(H76A), C78(H78),
 C79(H79), C80(H80), C23(H23), C4A(H4A), C1A(H1A), C23A(H23A), C3A(H3A),
 C2A(H2A), C36A(H36A), C74A(H74A), C78A(H78A), C68A(H68A), C79A(H79A),
 C80A(H80A)
5.d Tetrahedral OH refined with riding coordinates:
 O43(H43), O45(H45), O61(H61), O61A(H61A), O45A(H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In1 In 0.29885(2) 0.43219(2) 0.29402(2) 0.02194(7) Uani 1 1 d . . . . .
In2 In 0.17841(2) 0.43756(2) 0.17922(2) 0.02493(8) Uani 1 1 d . . . . .
In3 In 0.52017(2) 0.36400(2) 0.20755(2) 0.02470(8) Uani 1 1 d . . . . .
In4 In 0.30538(2) 0.56515(2) 0.13991(2) 0.02489(8) Uani 1 1 d . . . . .
In5 In 0.36664(2) 0.25761(2) 0.24114(2) 0.02606(8) Uani 1 1 d . . . . .
In6 In 0.45133(2) 0.57098(2) 0.25963(2) 0.02709(8) Uani 1 1 d . . . . .
In7 In 0.14832(2) 0.27698(2) 0.28407(2) 0.02826(8) Uani 1 1 d . . . . .
In8 In 0.25861(3) 0.62401(2) 0.33579(2) 0.03147(9) Uani 1 1 d . . . . .
In9 In 0.63173(2) 0.39499(2) 0.31867(2) 0.03226(9) Uani 1 1 d . . . . .
In10 In 0.12536(2) 0.62131(2) 0.22511(2) 0.03033(8) Uani 1 1 d . . . . .
In11 In 0.49994(3) 0.26217(2) 0.34612(2) 0.03259(9) Uani 1 1 d . . . . .
In12 In 0.64332(3) 0.51895(2) 0.18750(2) 0.03310(9) Uani 1 1 d . . . . .
In13 In 0.44654(3) 0.67908(2) 0.11647(2) 0.03248(9) Uani 1 1 d . . . . .
In14 In 0.43755(3) 0.44366(3) 0.39633(2) 0.03524(9) Uani 1 1 d D . . . .
In15 In 0.25955(3) 0.74265(2) 0.19605(2) 0.03452(9) Uani 1 1 d . . . . .
S1 S -0.0681(3) -0.0203(2) 0.31542(15) 0.0570(9) Uani 0.726(8) 1 d D U P A 1
S2 S 0.9373(2) 0.2353(2) 0.0758(2) 0.0594(10) Uani 0.688(8) 1 d D U P B 1
O1 O 0.4221(2) 0.3465(2) 0.26880(15) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.2356(2) 0.3533(2) 0.26789(15) 0.0240(7) Uani 1 1 d . . . . .
O3 O 0.5510(2) 0.4601(2) 0.23695(15) 0.0258(7) Uani 1 1 d . . . . .
S3 S 0.7915(2) -0.09052(19) 0.50570(16) 0.0835(11) Uani 0.790(7) 1 d D U P C 1
O4 O 0.3658(2) 0.5146(2) 0.31298(15) 0.0261(7) Uani 1 1 d . . . . .
O5 O 0.3644(2) 0.3525(2) 0.37836(15) 0.0284(7) Uani 1 1 d . . . . .
O6 O 0.0647(3) 0.5533(2) 0.18486(17) 0.0359(9) Uani 1 1 d . . . . .
O7 O 0.2432(2) 0.5131(2) 0.21306(15) 0.0239(7) Uani 1 1 d . . . . .
O46 O 0.3704(2) 0.6253(2) 0.18340(15) 0.0277(7) Uani 1 1 d . . . . .
O9 O 0.5443(3) 0.3480(3) 0.37253(18) 0.0389(9) Uani 1 1 d . . . . .
O10 O 0.1833(2) 0.5302(2) 0.32387(16) 0.0289(8) Uani 1 1 d . . . . .
O11 O 0.5570(3) 0.5640(2) 0.11325(17) 0.0367(9) Uani 1 1 d . . . . .
O12 O 0.2192(3) 0.5192(3) 0.10242(16) 0.0362(9) Uani 1 1 d D . . . .
O13 O 0.5374(3) 0.6336(2) 0.20417(17) 0.0330(8) Uani 1 1 d . . . . .
H13 H 0.556838 0.676579 0.216965 0.050 Uiso 1 1 calc R U . . .
O14 O 0.3305(3) 0.5509(3) 0.41410(18) 0.0432(10) Uani 1 1 d . . . . .
O15 O 0.3506(3) 0.6428(2) 0.07154(16) 0.0340(8) Uani 1 1 d . . . . .
O16 O 0.0856(3) 0.3663(2) 0.20625(16) 0.0324(8) Uani 1 1 d . . . . .
O17 O 0.4910(2) 0.2573(2) 0.19118(18) 0.0329(8) Uani 1 1 d . . . . .
O18 O 0.6310(2) 0.3333(2) 0.14939(17) 0.0337(8) Uani 1 1 d . . . . .
O19 O 0.1864(3) 0.6819(2) 0.14672(16) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.145909 0.718378 0.112311 0.049 Uiso 1 1 calc R U . . .
O20 O 0.7238(3) 0.4043(3) 0.1611(2) 0.0443(10) Uani 1 1 d . . . . .
O21 O 0.6189(2) 0.2835(2) 0.28086(18) 0.0367(9) Uani 1 1 d . . . . .
O22 O 0.5349(3) 0.5196(2) 0.33796(17) 0.0351(8) Uani 1 1 d . . . . .
H22 H 0.559502 0.556927 0.353723 0.053 Uiso 1 1 calc R U . . .
S4 S 0.1158(4) 0.9126(4) 0.4881(3) 0.0605(15) Uani 0.471(8) 1 d D U P D 1
O23 O 0.1892(3) 0.6877(2) 0.25941(17) 0.0344(8) Uani 1 1 d . . . . .
O24 O 0.4196(3) 0.4481(2) 0.14321(16) 0.0341(8) Uani 1 1 d . . . . .
H24 H 0.426485 0.430271 0.108599 0.041 Uiso 1 1 calc R U . . .
O25 O 0.2966(3) 0.3351(2) 0.16180(17) 0.0345(8) Uani 1 1 d . . . . .
O26 O 0.0358(3) 0.3466(3) 0.33646(19) 0.0414(9) Uani 1 1 d . . . . .
O27 O 0.3323(3) 0.7902(2) 0.12377(19) 0.0425(10) Uani 1 1 d . . . . .
O28 O 0.4274(3) 0.1888(2) 0.32476(19) 0.0398(9) Uani 1 1 d . . . . .
O29 O 0.1667(3) 0.2552(3) 0.37855(17) 0.0402(9) Uani 1 1 d . . . . .
O30 O 0.2662(3) 0.1916(2) 0.2566(2) 0.0424(10) Uani 1 1 d . . . . .
O31 O 0.3605(3) 0.6880(2) 0.28110(18) 0.0368(9) Uani 1 1 d . . . . .
O32 O 0.7156(3) 0.4653(3) 0.2695(2) 0.0412(10) Uani 1 1 d . . . . .
C1 C -0.0245(14) 0.404(2) 0.4976(9) 0.077(3) Uani 0.465(9) 1 d D U P E 1
H1 H -0.074377 0.443796 0.511813 0.093 Uiso 0.465(9) 1 calc R U P E 1
O33 O 0.1322(3) 0.6870(3) 0.38850(17) 0.0389(9) Uani 1 1 d . . . . .
S5 S 0.0739(6) 0.3413(7) 0.5396(3) 0.0847(17) Uani 0.465(9) 1 d D U P E 1
O34 O 0.6189(3) 0.1372(3) 0.3736(2) 0.0493(11) Uani 1 1 d . . . . .
S6 S 0.7395(3) 0.9355(3) 0.2781(3) 0.1049(18) Uani 0.660(10) 1 d D U P F 1
O35 O 0.6896(3) 0.3958(3) 0.4049(2) 0.0523(12) Uani 1 1 d . . . . .
O36 O 0.2481(3) 0.7339(3) 0.3752(2) 0.0472(11) Uani 1 1 d . . . . .
C2 C 0.8711(11) 0.1693(10) 0.0922(10) 0.054(3) Uani 0.688(8) 1 d D U P B 1
H2 H 0.889807 0.113012 0.086103 0.064 Uiso 0.688(8) 1 calc R U P B 1
O37 O 0.5216(3) 0.1722(3) 0.4386(2) 0.0587(13) Uani 1 1 d . . . . .
O38 O 0.7328(4) 0.5875(3) 0.1589(2) 0.0618(14) Uani 1 1 d . . . . .
C3 C 0.8280(13) 0.7886(14) 0.0977(9) 0.097(4) Uani 0.500(9) 1 d D U P G 1
H3 H 0.816547 0.842342 0.106704 0.116 Uiso 0.500(9) 1 calc R U P G 1
O39 O 0.0181(3) 0.7588(3) 0.1964(2) 0.0543(12) Uani 1 1 d . . . . .
O40 O 0.5311(4) 0.7652(3) 0.1012(2) 0.0530(12) Uani 1 1 d . . . . .
O41 O 0.0677(3) 0.2025(3) 0.2738(3) 0.0579(13) Uani 1 1 d . . . . .
C4 C -0.0884(15) 0.0553(11) 0.2498(6) 0.053(3) Uani 0.726(8) 1 d D U P A 1
H4 H -0.128536 0.059571 0.219947 0.063 Uiso 0.726(8) 1 calc R U P A 1
N1 N 0.1308(3) 0.4112(3) 0.0952(2) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.4420(3) 0.1135(3) 0.2312(2) 0.0409(12) Uani 1 1 d . . . . .
S7 S 0.9131(4) 0.7486(4) 0.0524(3) 0.0907(18) Uani 0.500(9) 1 d D U P G 1
C5 C 0.7069(4) 0.3462(4) 0.1454(2) 0.0328(12) Uani 1 1 d . . . . .
O42 O 0.1266(4) 0.8483(3) 0.1720(3) 0.0676(15) Uani 1 1 d . . . . .
N3 N -0.0043(3) 0.6198(3) 0.2792(2) 0.0380(11) Uani 1 1 d . . . . .
N4 N 0.4818(4) 0.7015(3) 0.0183(2) 0.0457(13) Uani 1 1 d . . . . .
N5 N 0.7790(3) 0.2918(3) 0.3306(3) 0.0477(14) Uani 1 1 d . . . . .
N6 N 0.3789(4) 0.3855(4) 0.4851(2) 0.0479(13) Uani 1 1 d . . . . .
C6 C 0.1093(4) 0.5154(4) 0.3555(2) 0.0335(12) Uani 1 1 d . . . . .
H6A H 0.125114 0.502259 0.396694 0.040 Uiso 1 1 calc R U . . .
H6B H 0.099313 0.464832 0.347777 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3180(4) 0.3167(4) 0.4239(2) 0.0355(12) Uani 1 1 d . . . . .
H7A H 0.318875 0.260070 0.420043 0.043 Uiso 1 1 calc R U . . .
H7B H 0.253089 0.355079 0.422431 0.043 Uiso 1 1 calc R U . . .
O8 O 0.5300(18) 0.4371(11) 0.4660(5) 0.070(3) Uani 0.74(6) 1 d . U P H 1
C9 C 0.7836(4) 0.2884(4) 0.1202(2) 0.0323(11) Uani 1 1 d . . . . .
N7 N 0.2808(5) 0.8624(3) 0.2183(3) 0.0614(18) Uani 1 1 d . . . . .
O43 O 0.5895(5) 0.8409(5) 0.1659(4) 0.093(2) Uani 1 1 d . . . . .
H43 H 0.601427 0.803108 0.147350 0.140 Uiso 1 1 calc R U . . .
O44 O 0.5976(5) 0.7391(4) 0.2445(3) 0.087(2) Uani 1 1 d . . . . .
C10 C 0.0219(4) 0.5930(4) 0.3404(2) 0.0383(13) Uani 1 1 d . . . . .
H10A H -0.028673 0.579258 0.362091 0.046 Uiso 1 1 calc R U . . .
H10B H 0.030118 0.641602 0.352186 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0280(4) 0.5620(4) 0.1989(3) 0.0413(14) Uani 1 1 d . . . . .
H11A H -0.043976 0.515346 0.189456 0.050 Uiso 1 1 calc R U . . .
H11B H -0.070558 0.617878 0.176664 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3645(5) 0.3058(4) 0.4813(3) 0.0441(14) Uani 1 1 d . . . . .
H12A H 0.325762 0.290132 0.512481 0.053 Uiso 1 1 calc R U . . .
H12B H 0.424403 0.258188 0.486086 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5039(4) 0.1165(4) 0.1831(3) 0.0427(15) Uani 1 1 d . . . . .
H13A H 0.467630 0.135380 0.146700 0.051 Uiso 1 1 calc R U . . .
H13B H 0.549175 0.058131 0.185486 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5949(4) 0.1218(4) 0.4238(3) 0.0491(17) Uani 1 1 d . . . . .
C15 C 0.5543(4) 0.1784(3) 0.1844(3) 0.0416(14) Uani 1 1 d . . . . .
H15A H 0.601057 0.153155 0.216266 0.050 Uiso 1 1 calc R U . . .
H15B H 0.586109 0.188088 0.148445 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3902(5) 0.7513(4) 0.2948(3) 0.0508(17) Uani 1 1 d . . . . .
H16A H 0.446737 0.752317 0.274617 0.061 Uiso 1 1 calc R U . . .
H16B H 0.404912 0.736174 0.336193 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0144(4) 0.0876(4) 0.2961(3) 0.0480(16) Uani 1 1 d . . . . .
C18 C 0.3702(5) 0.0811(4) 0.2186(4) 0.0533(18) Uani 1 1 d . . . . .
H18A H 0.396237 0.017557 0.226186 0.064 Uiso 1 1 calc R U . . .
H18B H 0.351213 0.104072 0.177711 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4472(6) 0.3680(5) 0.5314(3) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.449265 0.315093 0.560253 0.075 Uiso 1 1 calc R U . . .
H19B H 0.428432 0.416375 0.550158 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5615(5) 0.6245(5) 0.0134(3) 0.0539(17) Uani 1 1 d . . . . .
H20A H 0.618424 0.638029 0.013807 0.065 Uiso 1 1 calc R U . . .
H20B H 0.555681 0.612059 -0.023792 0.065 Uiso 1 1 calc R U . . .
O45 O 0.779(2) 0.5457(13) 0.0800(6) 0.071(5) Uani 0.68(6) 1 d . U P I 1
H45 H 0.774962 0.498569 0.098397 0.107 Uiso 0.68(6) 1 calc R U P I 1
C21 C 0.0484(5) 0.8118(4) 0.4571(3) 0.0526(16) Uani 1 1 d D U . . .
H21 H 0.006888 0.784546 0.451161 0.063 Uiso 0.471(8) 1 calc R U P D 1
H21A H 0.009053 0.780438 0.455427 0.063 Uiso 0.529(8) 1 calc R U P D 2
C22 C 0.3560(5) 0.6449(4) 0.0138(3) 0.0475(16) Uani 1 1 d . . . . .
H22A H 0.293918 0.660465 -0.003497 0.057 Uiso 1 1 calc R U . . .
H22B H 0.394146 0.587521 0.008410 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2977(5) 0.5413(5) 0.4703(3) 0.0541(18) Uani 1 1 d . . . . .
H24A H 0.236757 0.586073 0.470329 0.065 Uiso 1 1 calc R U . . .
H24B H 0.340371 0.548732 0.496106 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0409(5) 0.4021(5) 0.1070(3) 0.0534(18) Uani 1 1 d . . . . .
H25A H 0.024683 0.376647 0.078132 0.064 Uiso 1 1 calc R U . . .
H25B H -0.006295 0.459791 0.103748 0.064 Uiso 1 1 calc R U . . .
C26 C -0.0372(4) 0.5572(4) 0.2617(3) 0.0403(13) Uani 1 1 d . . . . .
H26A H -0.102435 0.568978 0.270951 0.048 Uiso 1 1 calc R U . . .
H26B H -0.001414 0.498246 0.283513 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7056(4) 0.2174(4) 0.2804(3) 0.0388(14) Uani 1 1 d . . . . .
H27A H 0.733782 0.230833 0.243542 0.047 Uiso 1 1 calc R U . . .
H27B H 0.696332 0.161822 0.284395 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8574(4) 0.3132(4) 0.1011(3) 0.0493(15) Uani 1 1 d D U . . .
H29 H 0.862664 0.366633 0.101938 0.059 Uiso 0.688(8) 1 calc R U P B 1
H29A H 0.870012 0.361345 0.106648 0.059 Uiso 0.312(8) 1 calc R U P B 2
C30 C 0.7896(4) 0.2069(4) 0.1149(3) 0.0468(14) Uani 1 1 d D U . . .
H30 H 0.743886 0.181506 0.125385 0.056 Uiso 0.688(8) 1 calc R U P B 1
H30A H 0.742020 0.183754 0.124788 0.056 Uiso 0.312(8) 1 calc R U P B 2
C31 C 0.5710(5) 0.5440(4) 0.0604(3) 0.0453(15) Uani 1 1 d . . . . .
H31A H 0.525362 0.518764 0.052982 0.054 Uiso 1 1 calc R U . . .
H31B H 0.632995 0.500703 0.060568 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1309(4) 0.8002(4) 0.4311(2) 0.0396(14) Uani 1 1 d . . . . .
C33 C 0.7701(4) 0.2092(4) 0.3286(3) 0.0417(14) Uani 1 1 d . . . . .
H33A H 0.747235 0.185234 0.365225 0.050 Uiso 1 1 calc R U . . .
H33B H 0.831543 0.168070 0.324202 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3990(5) 0.7118(5) -0.0148(3) 0.0516(17) Uani 1 1 d . . . . .
H34A H 0.415997 0.705428 -0.053676 0.062 Uiso 1 1 calc R U . . .
H34B H 0.353573 0.770352 -0.018020 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8122(4) 0.4190(4) 0.2737(3) 0.0496(16) Uani 1 1 d . . . . .
H35A H 0.840321 0.429896 0.305573 0.060 Uiso 1 1 calc R U . . .
H35B H 0.840080 0.439779 0.238149 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7010(16) 0.8702(14) 0.3341(7) 0.116(3) Uani 0.660(10) 1 d D U P F 1
H36 H 0.705865 0.868433 0.373367 0.139 Uiso 0.660(10) 1 calc R U P F 1
C37 C 0.8320(4) 0.3234(4) 0.2833(3) 0.0481(16) Uani 1 1 d . . . . .
H37A H 0.816016 0.311342 0.247942 0.058 Uiso 1 1 calc R U . . .
H37B H 0.898462 0.292123 0.292351 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7496(5) 0.3087(5) 0.4286(3) 0.0576(19) Uani 1 1 d . . . . .
H38A H 0.714290 0.269107 0.435717 0.069 Uiso 1 1 calc R U . . .
H38B H 0.778765 0.304746 0.465159 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2902(5) 0.4525(5) 0.4916(3) 0.0526(17) Uani 1 1 d . . . . .
H39A H 0.274646 0.443498 0.532119 0.063 Uiso 1 1 calc R U . . .
H39B H 0.240672 0.448174 0.469487 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4941(5) 0.0648(4) 0.2854(3) 0.0535(18) Uani 1 1 d . . . . .
H40A H 0.556372 0.068464 0.282813 0.064 Uiso 1 1 calc R U . . .
H40B H 0.500857 0.003409 0.291572 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1709(4) 0.7378(4) 0.3962(3) 0.0380(13) Uani 1 1 d . . . . .
C42 C 0.1759(5) 0.8532(4) 0.4420(3) 0.0512(16) Uani 1 1 d D U . . .
H42A H 0.233012 0.853289 0.426489 0.061 Uiso 0.529(8) 1 calc R U P D 2
H42 H 0.232043 0.855949 0.426201 0.061 Uiso 0.471(8) 1 calc R U P D 1
C43 C 0.5041(6) 0.7823(5) 0.0028(3) 0.0558(19) Uani 1 1 d . . . . .
H43A H 0.533857 0.786220 -0.034208 0.067 Uiso 1 1 calc R U . . .
H43B H 0.446700 0.832730 -0.001449 0.067 Uiso 1 1 calc R U . . .
C44 C -0.0754(4) 0.7077(4) 0.2648(4) 0.0540(18) Uani 1 1 d . . . . .
H44A H -0.112379 0.717313 0.298402 0.065 Uiso 1 1 calc R U . . .
H44B H -0.117183 0.711983 0.233647 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0331(5) 0.7758(4) 0.2468(4) 0.062(2) Uani 1 1 d . . . . .
H45A H -0.081218 0.833741 0.237569 0.075 Uiso 1 1 calc R U . . .
H45B H 0.008580 0.772888 0.277595 0.075 Uiso 1 1 calc R U . . .
C46 C -0.0284(7) 0.3945(6) 0.4384(3) 0.074(2) Uani 1 1 d D U . . .
H46 H -0.077476 0.422290 0.410469 0.089 Uiso 0.465(9) 1 calc R U P E 1
H46A H -0.073023 0.419893 0.407679 0.089 Uiso 0.535(9) 1 calc R U P E 2
C47 C 0.4486(5) 0.0975(4) 0.3361(3) 0.0487(16) Uani 1 1 d . . . . .
H47A H 0.391600 0.083964 0.343476 0.058 Uiso 1 1 calc R U . . .
H47B H 0.490391 0.068389 0.370337 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0873(4) 0.3096(4) 0.3804(3) 0.0387(13) Uani 1 1 d . . . . .
C49 C 0.0404(6) 0.3460(6) 0.1655(3) 0.061(2) Uani 1 1 d . . . . .
H49A H -0.023838 0.354260 0.176129 0.073 Uiso 1 1 calc R U . . .
H49B H 0.071260 0.284763 0.165155 0.073 Uiso 1 1 calc R U . . .
C50 C 0.5664(6) 0.7843(5) 0.0469(3) 0.0570(19) Uani 1 1 d . . . . .
H50A H 0.628355 0.741582 0.045777 0.068 Uiso 1 1 calc R U . . .
H50B H 0.571785 0.842067 0.039120 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1211(6) 0.4864(6) 0.0483(3) 0.062(2) Uani 1 1 d D . . . .
H51A H 0.060695 0.531010 0.050236 0.074 Uiso 0.71(2) 1 calc R U P J 1
H51B H 0.120920 0.469757 0.011993 0.074 Uiso 0.71(2) 1 calc R U P J 1
H51C H 0.155949 0.466492 0.016236 0.074 Uiso 0.29(2) 1 calc R U P J 2
H51D H 0.055543 0.513573 0.035348 0.074 Uiso 0.29(2) 1 calc R U P J 2
C52 C 0.0574(5) 0.3348(5) 0.4343(3) 0.0509(17) Uani 1 1 d . . . . .
C53 C -0.0384(5) 0.1070(4) 0.2479(3) 0.0522(16) Uani 1 1 d D U . . .
H53A H -0.039532 0.152540 0.215925 0.063 Uiso 0.274(8) 1 calc R U P A 2
H53 H -0.040066 0.152588 0.215833 0.063 Uiso 0.726(8) 1 calc R U P A 1
C54 C 0.6547(5) 0.0453(5) 0.4660(4) 0.065(2) Uani 1 1 d D . . . .
C55 C 0.0067(5) 0.0199(5) 0.3368(4) 0.0614(18) Uani 1 1 d D U . . .
H55A H 0.039863 -0.004008 0.372551 0.074 Uiso 0.274(8) 1 calc R U P A 2
H55 H 0.039187 -0.002035 0.372781 0.074 Uiso 0.726(8) 1 calc R U P A 1
C56 C 0.3164(6) 0.8394(4) 0.2778(3) 0.061(2) Uani 1 1 d . . . . .
H56A H 0.264864 0.841055 0.303438 0.073 Uiso 1 1 calc R U . . .
H56B H 0.341671 0.883067 0.282965 0.073 Uiso 1 1 calc R U . . .
C57 C 0.7718(6) 0.5921(6) 0.1122(4) 0.067(2) Uani 1 1 d D U . . .
C58 C 0.2939(5) 0.3145(5) 0.1105(3) 0.0582(19) Uani 1 1 d . . . . .
H58A H 0.330172 0.252607 0.115096 0.070 Uiso 1 1 calc R U . . .
H58B H 0.323728 0.347785 0.082000 0.070 Uiso 1 1 calc R U . . .
C59 C 0.1152(7) 0.3043(6) 0.4815(3) 0.075(2) Uani 1 1 d D U . . .
H59 H 0.175688 0.264281 0.481784 0.089 Uiso 0.465(9) 1 calc R U P E 1
H59A H 0.175347 0.262451 0.486279 0.089 Uiso 0.535(9) 1 calc R U P E 2
C60 C 0.2873(5) 0.1062(4) 0.2533(4) 0.0517(17) Uani 1 1 d . . . . .
H60A H 0.234545 0.100255 0.235531 0.062 Uiso 1 1 calc R U . . .
H60B H 0.299724 0.067577 0.292090 0.062 Uiso 1 1 calc R U . . .
O61 O 0.1329(6) 0.1029(6) 0.3481(4) 0.078(2) Uani 0.75 1 d . U P K 1
H61 H 0.132155 0.140630 0.364986 0.117 Uiso 0.75 1 calc R U P K 1
C62 C 0.0740(5) 0.1356(5) 0.3078(4) 0.061(2) Uani 1 1 d D U . . .
C63 C 0.5403(6) 0.3569(5) 0.5087(4) 0.068(2) Uani 1 1 d D U . . .
H63C H 0.579883 0.354044 0.540589 0.081 Uiso 0.26(6) 1 calc R U P H 2
H63D H 0.563338 0.299151 0.500673 0.081 Uiso 0.26(6) 1 calc R U P H 2
H63A H 0.585310 0.347360 0.539513 0.081 Uiso 0.74(6) 1 calc R U P H 1
H63B H 0.561454 0.307174 0.491142 0.081 Uiso 0.74(6) 1 calc R U P H 1
C64 C 0.8217(5) 0.2847(5) 0.3862(3) 0.0569(19) Uani 1 1 d . . . . .
H64A H 0.858092 0.323253 0.380566 0.068 Uiso 1 1 calc R U . . .
H64B H 0.863959 0.224901 0.401213 0.068 Uiso 1 1 calc R U . . .
C65 C 0.2006(6) 0.3314(6) 0.0884(4) 0.079(3) Uani 1 1 d . . . . .
H65A H 0.203319 0.332513 0.047317 0.094 Uiso 1 1 calc R U . . .
H65B H 0.180806 0.282713 0.107744 0.094 Uiso 1 1 calc R U . . .
C66 C 0.8759(6) 0.6666(5) 0.0558(4) 0.074(2) Uani 1 1 d D U . . .
H66A H 0.914851 0.619128 0.042309 0.088 Uiso 0.500(9) 1 calc R U P G 2
H66 H 0.897885 0.626023 0.033171 0.088 Uiso 0.500(9) 1 calc R U P G 1
C67 C 0.6122(7) 0.8045(7) 0.2188(5) 0.078(3) Uani 1 1 d . . . . .
C68 C 0.7348(6) -0.0086(5) 0.4496(4) 0.060(2) Uani 0.790(7) 1 d D U P C 1
H68 H 0.755705 -0.001087 0.411966 0.072 Uiso 0.790(7) 1 calc R U P C 1
C69 C 0.1185(8) 0.9008(6) 0.2138(6) 0.106(4) Uani 1 1 d . . . . .
H69A H 0.059175 0.949285 0.206806 0.127 Uiso 1 1 calc R U . . .
H69B H 0.119800 0.864984 0.252780 0.127 Uiso 1 1 calc R U . . .
C70 C 0.3318(6) 0.8754(4) 0.1197(3) 0.062(2) Uani 1 1 d . . . . .
H70A H 0.271563 0.918038 0.103562 0.075 Uiso 1 1 calc R U . . .
H70B H 0.379844 0.886456 0.094154 0.075 Uiso 1 1 calc R U . . .
C71 C 0.8087(5) 0.6650(5) 0.0957(3) 0.0551(17) Uani 1 1 d D . . . .
C72 C 0.1932(10) 0.5249(9) 0.0474(4) 0.046(3) Uani 0.71(2) 1 d D U P J 1
H72A H 0.246994 0.494146 0.027996 0.055 Uiso 0.71(2) 1 calc R U P J 1
H72B H 0.169497 0.586029 0.026052 0.055 Uiso 0.71(2) 1 calc R U P J 1
C73 C 0.6567(6) 0.8441(6) 0.2512(5) 0.080(3) Uani 1 1 d D . . . .
C74 C 0.663(2) 0.8225(19) 0.3121(7) 0.111(3) Uani 0.660(10) 1 d D U P F 1
H74 H 0.642757 0.779200 0.335067 0.133 Uiso 0.660(10) 1 calc R U P F 1
C75 C 0.3494(7) 0.8844(5) 0.1777(4) 0.074(3) Uani 1 1 d . . . . .
H75A H 0.345280 0.944356 0.175281 0.089 Uiso 1 1 calc R U . . .
H75B H 0.412143 0.845756 0.192150 0.089 Uiso 1 1 calc R U . . .
C76 C 0.7787(6) 0.7354(5) 0.1195(4) 0.081(2) Uani 1 1 d D U . . .
H76 H 0.732176 0.745304 0.146244 0.098 Uiso 0.500(9) 1 calc R U P G 1
H76A H 0.734522 0.742796 0.147814 0.098 Uiso 0.500(9) 1 calc R U P G 2
C77 C 0.1908(8) 0.9331(5) 0.2093(4) 0.086(3) Uani 1 1 d . . . . .
H77A H 0.184956 0.967028 0.237935 0.103 Uiso 1 1 calc R U . . .
H77B H 0.187041 0.971980 0.171084 0.103 Uiso 1 1 calc R U . . .
C78 C 0.6969(10) 0.9048(10) 0.2259(6) 0.103(3) Uani 0.660(10) 1 d D U P F 1
H78 H 0.700280 0.925856 0.186098 0.124 Uiso 0.660(10) 1 calc R U P F 1
C79 C 0.6473(9) 0.0232(9) 0.5238(6) 0.099(3) Uani 0.790(7) 1 d . U P C 1
H79 H 0.593592 0.051471 0.541431 0.119 Uiso 0.790(7) 1 calc R U P C 1
C80 C 0.7212(10) -0.0420(9) 0.5555(5) 0.099(3) Uani 0.790(7) 1 d D U P C 1
H80 H 0.731693 -0.057175 0.595631 0.119 Uiso 0.790(7) 1 calc R U P C 1
C23 C 0.0323(14) 0.8658(15) 0.4917(12) 0.059(3) Uani 0.471(8) 1 d D U P D 1
H23 H -0.018765 0.876880 0.515267 0.071 Uiso 0.471(8) 1 calc R U P D 1
S1A S -0.1023(9) 0.0432(8) 0.2494(6) 0.057(2) Uani 0.274(8) 1 d D U P A 2
C4A C -0.056(3) -0.008(3) 0.3183(11) 0.060(4) Uani 0.274(8) 1 d D U P A 2
H4A H -0.073197 -0.052584 0.341669 0.072 Uiso 0.274(8) 1 calc R U P A 2
C1A C 0.0636(11) 0.351(2) 0.5240(9) 0.078(3) Uani 0.535(9) 1 d D U P E 2
H1A H 0.089948 0.343792 0.560268 0.094 Uiso 0.535(9) 1 calc R U P E 2
S5A S -0.0473(5) 0.4186(5) 0.5027(2) 0.0828(16) Uani 0.535(9) 1 d D U P E 2
S4A S 0.0271(4) 0.8907(3) 0.4925(3) 0.0635(14) Uani 0.529(8) 1 d D U P D 2
C23A C 0.1318(11) 0.9039(17) 0.4764(10) 0.059(3) Uani 0.529(8) 1 d D U P D 2
H23A H 0.154434 0.941247 0.489729 0.071 Uiso 0.529(8) 1 calc R U P D 2
C3A C 0.875(2) 0.7491(11) 0.0397(8) 0.097(4) Uani 0.500(9) 1 d D U P G 2
H3A H 0.895826 0.772749 0.004267 0.116 Uiso 0.500(9) 1 calc R U P G 2
S7A S 0.8320(5) 0.8062(4) 0.0910(3) 0.0863(17) Uani 0.500(9) 1 d D U P G 2
S2A S 0.8906(6) 0.1532(6) 0.0888(6) 0.061(2) Uani 0.312(8) 1 d D U P B 2
C2A C 0.913(3) 0.2485(15) 0.070(2) 0.059(4) Uani 0.312(8) 1 d D U P B 2
H2A H 0.956538 0.258572 0.042448 0.071 Uiso 0.312(8) 1 calc R U P B 2
S6A S 0.7258(8) 0.8803(10) 0.3305(6) 0.121(3) Uani 0.340(10) 1 d D U P F 2
C36A C 0.7390(16) 0.9294(17) 0.2607(8) 0.112(4) Uani 0.340(10) 1 d D U P F 2
H36A H 0.770727 0.968859 0.249471 0.135 Uiso 0.340(10) 1 calc R U P F 2
C74A C 0.696609 0.9028(11) 0.2239(9) 0.105(4) Uani 0.340(10) 1 d D U P F 2
H74A H 0.695031 0.922867 0.183682 0.126 Uiso 0.340(10) 1 calc R U P F 2
C78A C 0.664(4) 0.828(3) 0.3081(7) 0.113(4) Uani 0.340(10) 1 d D U P F 2
H78A H 0.637652 0.790722 0.333113 0.135 Uiso 0.340(10) 1 calc R U P F 2
S3A S 0.6932(10) -0.0754(9) 0.5548(7) 0.101(3) Uani 0.210(7) 1 d D U P C 2
C68A C 0.6064(12) 0.0011(17) 0.5081(11) 0.097(5) Uani 0.210(7) 1 d D U P C 2
H68A H 0.542214 0.011879 0.509588 0.117 Uiso 0.210(7) 1 calc R U P C 2
C79A C 0.7510(12) 0.008(2) 0.4739(17) 0.085(4) Uani 0.210(7) 1 d D U P C 2
H79A H 0.790013 0.021192 0.444660 0.102 Uiso 0.210(7) 1 calc R U P C 2
C80A C 0.7874(18) -0.050(3) 0.5267(18) 0.084(4) Uani 0.210(7) 1 d D U P C 2
H80A H 0.848106 -0.070270 0.542752 0.101 Uiso 0.210(7) 1 calc R U P C 2
C72A C 0.1513(18) 0.5511(12) 0.0607(10) 0.040(4) Uani 0.29(2) 1 d D U P J 2
H72C H 0.173640 0.579986 0.025544 0.048 Uiso 0.29(2) 1 calc R U P J 2
H72D H 0.098151 0.595043 0.072462 0.048 Uiso 0.29(2) 1 calc R U P J 2
O61A O 0.076(2) 0.1284(19) 0.3652(8) 0.093(7) Uani 0.25 1 d D U P K 2
H61A H 0.114595 0.147872 0.373713 0.140 Uiso 0.25 1 calc R U P K 2
O45A O 0.819(4) 0.531(2) 0.0872(18) 0.094(7) Uani 0.32(6) 1 d D U P I 2
H45C H 0.799674 0.489333 0.096901 0.141 Uiso 0.32(6) 1 calc R U P I 2
O8A O 0.560(3) 0.416(4) 0.4591(13) 0.069(5) Uani 0.26(6) 1 d D U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O1 2.140(3) . ?
In1 O2 2.139(3) . ?
In1 O4 2.156(3) . ?
In1 O5 2.221(3) . ?
In1 O7 2.122(3) . ?
In1 O10 2.223(3) . ?
In2 O2 2.292(3) . ?
In2 O6 2.176(4) . ?
In2 O7 2.200(3) . ?
In2 O12 2.250(4) . ?
In2 O16 2.178(4) . ?
In2 O25 2.162(4) . ?
In2 N1 2.390(5) . ?
In3 O1 2.127(3) . ?
In3 O3 2.138(3) . ?
In3 O17 2.150(3) . ?
In3 O18 2.181(4) . ?
In3 O21 2.232(4) . ?
In3 O24 2.121(4) . ?
In4 O7 2.134(3) . ?
In4 O46 2.128(3) . ?
In4 O12 2.102(4) . ?
In4 O15 2.115(4) . ?
In4 O19 2.236(4) . ?
In4 O24 2.151(4) . ?
In5 O1 2.226(3) . ?
In5 O2 2.309(3) . ?
In5 O17 2.237(4) . ?
In5 O25 2.139(4) . ?
In5 O28 2.149(4) . ?
In5 O30 2.194(4) . ?
In5 N2 2.398(4) . ?
In6 O3 2.165(4) . ?
In6 O4 2.122(3) . ?
In6 O46 2.101(4) . ?
In6 O13 2.209(4) . ?
In6 O22 2.162(4) . ?
In6 O31 2.178(4) . ?
In7 O2 2.151(3) . ?
In7 O16 2.135(4) . ?
In7 O26 2.278(4) . ?
In7 O29 2.244(4) . ?
In7 O30 2.106(4) . ?
In7 O41 2.130(4) . ?
In8 O4 2.200(3) . ?
In8 O10 2.363(3) . ?
In8 O14 2.115(4) . ?
In8 O23 2.038(4) . ?
In8 O31 2.403(4) . ?
In8 O33 2.375(4) . ?
In8 O36 2.262(4) . ?
In9 O3 2.216(3) . ?
In9 O9 2.071(4) . ?
In9 O21 2.373(4) . ?
In9 O22 2.283(4) . ?
In9 O32 2.194(4) . ?
In9 O35 2.316(4) . ?
In9 N5 2.332(5) . ?
In10 O6 2.141(4) . ?
In10 O7 2.173(3) . ?
In10 O10 2.523(4) . ?
In10 O19 2.270(4) . ?
In10 O23 2.068(4) . ?
In10 O39 2.315(4) . ?
In10 N3 2.363(5) . ?
In11 O1 2.173(3) . ?
In11 O5 2.371(4) . ?
In11 O9 2.057(4) . ?
In11 O21 2.448(4) . ?
In11 O28 2.111(4) . ?
In11 O34 2.256(4) . ?
In11 O37 2.352(5) . ?
In12 O3 2.186(3) . ?
In12 O11 2.109(4) . ?
In12 O13 2.190(4) . ?
In12 O20 2.156(4) . ?
In12 O32 2.156(4) . ?
In12 O38 2.107(4) . ?
In13 O46 2.178(4) . ?
In13 O11 2.130(4) . ?
In13 O13 2.411(4) . ?
In13 O15 2.215(4) . ?
In13 O27 2.141(4) . ?
In13 O40 2.249(4) . ?
In13 N4 2.387(5) . ?
In14 O4 2.204(4) . ?
In14 O5 2.348(4) . ?
In14 O9 2.062(4) . ?
In14 O14 2.125(4) . ?
In14 O22 2.502(4) . ?
In14 N6 2.423(6) . ?
In14 O8 2.223(10) . ?
In14 O8A 2.325(19) . ?
In15 O46 2.222(3) . ?
In15 O19 2.311(4) . ?
In15 O23 2.074(4) . ?
In15 O27 2.188(4) . ?
In15 O31 2.431(4) . ?
In15 O42 2.206(5) . ?
In15 N7 2.368(5) . ?
S1 C4 1.747(9) . ?
S1 C55 1.695(6) . ?
S2 C2 1.743(9) . ?
S2 C29 1.694(5) . ?
S3 C68 1.703(7) . ?
S3 C80 1.756(8) . ?
O5 C7 1.422(7) . ?
O6 C11 1.432(7) . ?
O10 C6 1.416(7) . ?
O11 C31 1.395(7) . ?
O12 C72 1.381(9) . ?
O12 C72A 1.364(16) . ?
O13 H13 1.0000 . ?
O14 C24 1.427(8) . ?
O15 C22 1.393(7) . ?
O16 C49 1.409(7) . ?
O17 C15 1.409(6) . ?
O18 C5 1.269(6) . ?
O19 H19 1.0000 . ?
O20 C5 1.253(7) . ?
O21 C27 1.429(6) . ?
O22 H22 1.0000 . ?
S4 C42 1.719(6) . ?
S4 C23 1.736(9) . ?
O24 H24 0.9500 . ?
O25 C58 1.380(7) . ?
O26 C48 1.252(8) . ?
O27 C70 1.430(7) . ?
O28 C47 1.434(7) . ?
O29 C48 1.268(8) . ?
O30 C60 1.402(7) . ?
O31 C16 1.424(7) . ?
O32 C35 1.429(7) . ?
C1 H1 0.9500 . ?
C1 S5 1.729(9) . ?
C1 C46 1.49(2) . ?
O33 C41 1.265(7) . ?
S5 C59 1.695(6) . ?
O34 C14 1.250(9) . ?
S6 C36 1.760(10) . ?
S6 C78 1.718(9) . ?
O35 C38 1.442(9) . ?
O36 C41 1.270(8) . ?
C2 H2 0.9500 . ?
C2 C30 1.366(17) . ?
O37 C14 1.267(8) . ?
O38 C57 1.261(11) . ?
C3 H3 0.9500 . ?
C3 S7 1.743(10) . ?
C3 C76 1.380(18) . ?
O39 C45 1.464(9) . ?
O40 C50 1.413(8) . ?
O41 C62 1.210(9) . ?
C4 H4 0.9500 . ?
C4 C53 1.356(18) . ?
N1 C25 1.468(8) . ?
N1 C51 1.461(9) . ?
N1 C65 1.459(9) . ?
N2 C13 1.483(8) . ?
N2 C18 1.478(8) . ?
N2 C40 1.471(10) . ?
S7 C66 1.674(8) . ?
C5 C9 1.478(8) . ?
O42 C69 1.484(13) . ?
N3 C10 1.473(8) . ?
N3 C26 1.484(8) . ?
N3 C44 1.491(8) . ?
N4 C20 1.488(9) . ?
N4 C34 1.481(9) . ?
N4 C43 1.495(8) . ?
N5 C33 1.475(8) . ?
N5 C37 1.487(9) . ?
N5 C64 1.489(9) . ?
N6 C12 1.479(8) . ?
N6 C19 1.481(8) . ?
N6 C39 1.487(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C10 1.515(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C12 1.535(8) . ?
O8 C63 1.464(13) . ?
C9 C29 1.380(8) . ?
C9 C30 1.400(8) . ?
N7 C56 1.476(11) . ?
N7 C75 1.501(10) . ?
N7 C77 1.480(12) . ?
O43 H43 0.8400 . ?
O43 C67 1.284(13) . ?
O44 C67 1.229(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C26 1.508(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.524(8) . ?
C14 C54 1.485(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C56 1.514(11) . ?
C17 C53 1.362(10) . ?
C17 C55 1.362(11) . ?
C17 C62 1.507(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C60 1.501(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C63 1.492(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C31 1.523(9) . ?
O45 H45 0.8400 . ?
O45 C57 1.217(15) . ?
C21 H21 0.9500 . ?
C21 H21A 0.9500 . ?
C21 C32 1.378(10) . ?
C21 C23 1.35(2) . ?
C21 S4A 1.701(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C34 1.529(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C39 1.521(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C49 1.509(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C33 1.520(9) . ?
C29 H29 0.9500 . ?
C29 H29A 0.9500 . ?
C29 C2A 1.50(5) . ?
C30 H30 0.9500 . ?
C30 H30A 0.9500 . ?
C30 S2A 1.704(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C41 1.474(8) . ?
C32 C42 1.397(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C37 1.511(9) . ?
C36 H36 0.9500 . ?
C36 C74 1.368(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C64 1.508(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C47 1.519(11) . ?
C42 H42A 0.9500 . ?
C42 H42 0.9500 . ?
C42 C23A 1.343(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C50 1.487(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.495(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C46 H46A 0.9500 . ?
C46 C52 1.387(12) . ?
C46 S5A 1.695(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C52 1.482(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C72 1.480(11) . ?
C51 C72A 1.436(16) . ?
C52 C59 1.365(12) . ?
C53 H53A 0.9500 . ?
C53 H53 0.9500 . ?
C53 S1A 1.704(8) . ?
C54 C68 1.378(14) . ?
C54 C79 1.369(17) . ?
C54 C68A 1.458(17) . ?
C54 C79A 1.409(17) . ?
C55 H55A 0.9500 . ?
C55 H55 0.9500 . ?
C55 C4A 1.35(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C71 1.508(11) . ?
C57 O45A 1.317(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C65 1.476(10) . ?
C59 H59 0.9500 . ?
C59 H59A 0.9500 . ?
C59 C1A 1.49(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O61 H61 0.8400 . ?
O61 C62 1.251(11) . ?
C62 O61A 1.368(18) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 O8A 1.459(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9500 . ?
C66 H66 0.9500 . ?
C66 C71 1.396(10) . ?
C66 C3A 1.362(17) . ?
C67 C73 1.479(13) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C77 1.403(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C75 1.499(12) . ?
C71 C76 1.385(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.432(16) . ?
C73 C78 1.397(16) . ?
C73 C74A 1.379(13) . ?
C73 C78A 1.341(16) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76 0.9500 . ?
C76 H76A 0.9500 . ?
C76 S7A 1.692(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.387(17) . ?
C80 H80 0.9500 . ?
C23 H23 0.9500 . ?
S1A C4A 1.741(9) . ?
C4A H4A 0.9500 . ?
C1A H1A 0.9500 . ?
C1A S5A 1.725(9) . ?
S4A C23A 1.734(9) . ?
C23A H23A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A S7A 1.737(10) . ?
S2A C2A 1.735(10) . ?
C2A H2A 0.9500 . ?
S6A C36A 1.734(10) . ?
S6A C78A 1.707(10) . ?
C36A H36A 0.9500 . ?
C36A C74A 1.375(14) . ?
C74A H74A 0.9500 . ?
C78A H78A 0.9500 . ?
S3A C68A 1.731(10) . ?
S3A C80A 1.733(9) . ?
C68A H68A 0.9500 . ?
C79A H79A 0.9500 . ?
C79A C80A 1.41(2) . ?
C80A H80A 0.9500 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
O61A H61A 0.8400 . ?
O45A H45C 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O4 93.75(13) . . ?
O1 In1 O5 79.27(13) . . ?
O1 In1 O10 171.94(12) . . ?
O2 In1 O1 83.98(12) . . ?
O2 In1 O4 175.13(13) . . ?
O2 In1 O5 102.78(13) . . ?
O2 In1 O10 104.07(13) . . ?
O4 In1 O5 80.96(13) . . ?
O4 In1 O10 78.25(13) . . ?
O5 In1 O10 98.36(14) . . ?
O7 In1 O1 99.71(13) . . ?
O7 In1 O2 81.07(12) . . ?
O7 In1 O4 95.11(13) . . ?
O7 In1 O5 175.83(13) . . ?
O7 In1 O10 82.11(13) . . ?
O2 In2 N1 134.33(14) . . ?
O6 In2 O2 111.15(14) . . ?
O6 In2 O7 75.93(13) . . ?
O6 In2 O12 87.03(16) . . ?
O6 In2 O16 87.48(15) . . ?
O6 In2 N1 100.42(16) . . ?
O7 In2 O2 76.09(12) . . ?
O7 In2 O12 74.58(13) . . ?
O7 In2 N1 145.50(15) . . ?
O12 In2 O2 140.19(13) . . ?
O12 In2 N1 70.96(15) . . ?
O16 In2 O2 75.54(13) . . ?
O16 In2 O7 139.01(14) . . ?
O16 In2 O12 142.59(14) . . ?
O16 In2 N1 73.74(15) . . ?
O25 In2 O2 76.34(13) . . ?
O25 In2 O6 171.00(16) . . ?
O25 In2 O7 101.85(13) . . ?
O25 In2 O12 83.98(15) . . ?
O25 In2 O16 99.50(15) . . ?
O25 In2 N1 76.35(15) . . ?
O1 In3 O3 96.98(13) . . ?
O1 In3 O17 77.08(13) . . ?
O1 In3 O18 159.69(13) . . ?
O1 In3 O21 82.32(14) . . ?
O3 In3 O17 171.43(15) . . ?
O3 In3 O18 99.58(14) . . ?
O3 In3 O21 78.52(14) . . ?
O17 In3 O18 85.10(14) . . ?
O17 In3 O21 94.43(15) . . ?
O18 In3 O21 89.52(15) . . ?
O24 In3 O1 94.14(14) . . ?
O24 In3 O3 97.76(14) . . ?
O24 In3 O17 88.90(15) . . ?
O24 In3 O18 95.18(15) . . ?
O24 In3 O21 174.46(15) . . ?
O7 In4 O19 79.24(13) . . ?
O7 In4 O24 95.32(14) . . ?
O46 In4 O7 95.39(13) . . ?
O46 In4 O19 79.46(14) . . ?
O46 In4 O24 98.19(14) . . ?
O12 In4 O7 79.08(14) . . ?
O12 In4 O46 169.66(15) . . ?
O12 In4 O15 105.53(14) . . ?
O12 In4 O19 90.86(15) . . ?
O12 In4 O24 91.06(16) . . ?
O15 In4 O7 167.46(13) . . ?
O15 In4 O46 78.16(14) . . ?
O15 In4 O19 88.95(15) . . ?
O15 In4 O24 96.24(15) . . ?
O24 In4 O19 173.78(14) . . ?
O1 In5 O2 78.26(12) . . ?
O1 In5 O17 73.33(13) . . ?
O1 In5 N2 130.59(15) . . ?
O2 In5 N2 145.98(14) . . ?
O17 In5 O2 140.00(12) . . ?
O17 In5 N2 73.09(15) . . ?
O25 In5 O1 102.08(13) . . ?
O25 In5 O2 76.43(13) . . ?
O25 In5 O17 82.58(15) . . ?
O25 In5 O28 174.34(15) . . ?
O25 In5 O30 90.54(17) . . ?
O25 In5 N2 108.30(17) . . ?
O28 In5 O1 75.48(13) . . ?
O28 In5 O2 98.01(15) . . ?
O28 In5 O17 101.41(16) . . ?
O28 In5 O30 88.89(17) . . ?
O28 In5 N2 76.87(18) . . ?
O30 In5 O1 145.87(14) . . ?
O30 In5 O2 74.07(13) . . ?
O30 In5 O17 140.36(14) . . ?
O30 In5 N2 72.25(15) . . ?
O3 In6 O13 79.88(13) . . ?
O3 In6 O31 174.84(13) . . ?
O4 In6 O3 101.82(13) . . ?
O4 In6 O13 178.28(13) . . ?
O4 In6 O22 80.13(14) . . ?
O4 In6 O31 82.83(14) . . ?
O46 In6 O3 99.18(13) . . ?
O46 In6 O4 101.07(14) . . ?
O46 In6 O13 78.36(14) . . ?
O46 In6 O22 177.95(13) . . ?
O46 In6 O31 81.95(15) . . ?
O22 In6 O3 82.15(14) . . ?
O22 In6 O13 100.40(15) . . ?
O22 In6 O31 96.58(15) . . ?
O31 In6 O13 95.48(14) . . ?
O2 In7 O26 103.72(14) . . ?
O2 In7 O29 91.77(14) . . ?
O16 In7 O2 79.44(13) . . ?
O16 In7 O26 92.27(15) . . ?
O16 In7 O29 146.35(15) . . ?
O29 In7 O26 58.07(16) . . ?
O30 In7 O2 79.19(13) . . ?
O30 In7 O16 102.68(17) . . ?
O30 In7 O26 165.04(18) . . ?
O30 In7 O29 107.49(18) . . ?
O30 In7 O41 91.78(17) . . ?
O41 In7 O2 162.80(18) . . ?
O41 In7 O16 88.43(19) . . ?
O41 In7 O26 88.80(17) . . ?
O41 In7 O29 104.97(19) . . ?
O4 In8 O10 74.47(12) . . ?
O4 In8 O31 76.21(12) . . ?
O4 In8 O33 153.73(13) . . ?
O4 In8 O36 138.65(15) . . ?
O10 In8 O31 135.63(12) . . ?
O10 In8 O33 87.46(13) . . ?
O14 In8 O4 76.19(14) . . ?
O14 In8 O10 98.47(15) . . ?
O14 In8 O31 105.98(17) . . ?
O14 In8 O33 88.10(15) . . ?
O14 In8 O36 81.58(17) . . ?
O23 In8 O4 101.39(14) . . ?
O23 In8 O10 78.41(14) . . ?
O23 In8 O14 176.53(15) . . ?
O23 In8 O31 75.62(15) . . ?
O23 In8 O33 93.23(15) . . ?
O23 In8 O36 101.83(16) . . ?
O33 In8 O31 129.05(13) . . ?
O36 In8 O10 143.92(15) . . ?
O36 In8 O31 77.08(14) . . ?
O36 In8 O33 56.47(15) . . ?
O3 In9 O21 74.07(13) . . ?
O3 In9 O22 78.36(14) . . ?
O3 In9 O35 152.34(15) . . ?
O3 In9 N5 125.95(18) . . ?
O9 In9 O3 104.65(14) . . ?
O9 In9 O21 76.24(16) . . ?
O9 In9 O22 79.77(15) . . ?
O9 In9 O32 169.05(17) . . ?
O9 In9 O35 80.84(17) . . ?
O9 In9 N5 109.76(18) . . ?
O22 In9 O21 137.08(13) . . ?
O22 In9 O35 75.99(15) . . ?
O22 In9 N5 147.16(17) . . ?
O32 In9 O3 77.06(14) . . ?
O32 In9 O21 114.41(15) . . ?
O32 In9 O22 90.10(15) . . ?
O32 In9 O35 92.74(17) . . ?
O32 In9 N5 76.69(17) . . ?
O35 In9 O21 132.94(15) . . ?
O35 In9 N5 74.8(2) . . ?
N5 In9 O21 75.24(16) . . ?
O6 In10 O7 77.23(13) . . ?
O6 In10 O10 108.08(13) . . ?
O6 In10 O19 97.48(15) . . ?
O6 In10 O39 99.69(16) . . ?
O6 In10 N3 77.01(16) . . ?
O7 In10 O10 74.47(12) . . ?
O7 In10 O19 77.68(13) . . ?
O7 In10 O39 153.79(16) . . ?
O7 In10 N3 128.73(15) . . ?
O19 In10 O10 136.42(13) . . ?
O19 In10 O39 76.94(16) . . ?
O19 In10 N3 149.23(15) . . ?
O23 In10 O6 176.23(16) . . ?
O23 In10 O7 100.74(14) . . ?
O23 In10 O10 74.20(13) . . ?
O23 In10 O19 78.92(15) . . ?
O23 In10 O39 80.70(16) . . ?
O23 In10 N3 106.67(16) . . ?
O39 In10 O10 129.95(15) . . ?
O39 In10 N3 74.29(18) . . ?
N3 In10 O10 72.61(15) . . ?
O1 In11 O5 75.37(12) . . ?
O1 In11 O21 76.55(13) . . ?
O1 In11 O34 139.19(16) . . ?
O1 In11 O37 155.92(15) . . ?
O5 In11 O21 135.92(12) . . ?
O9 In11 O1 99.40(14) . . ?
O9 In11 O5 77.09(14) . . ?
O9 In11 O21 74.80(15) . . ?
O9 In11 O28 167.92(17) . . ?
O9 In11 O34 102.72(16) . . ?
O9 In11 O37 91.67(18) . . ?
O28 In11 O1 77.38(13) . . ?
O28 In11 O5 90.83(15) . . ?
O28 In11 O21 115.15(16) . . ?
O28 In11 O34 86.76(16) . . ?
O28 In11 O37 87.34(18) . . ?
O34 In11 O5 142.99(15) . . ?
O34 In11 O21 76.79(14) . . ?
O34 In11 O37 56.51(17) . . ?
O37 In11 O5 86.50(15) . . ?
O37 In11 O21 127.25(15) . . ?
O3 In12 O13 79.86(13) . . ?
O11 In12 O3 92.65(14) . . ?
O11 In12 O13 78.07(15) . . ?
O11 In12 O20 91.32(16) . . ?
O11 In12 O32 171.17(15) . . ?
O20 In12 O3 94.46(15) . . ?
O20 In12 O13 167.63(15) . . ?
O32 In12 O3 78.52(14) . . ?
O32 In12 O13 99.93(16) . . ?
O32 In12 O20 89.59(17) . . ?
O38 In12 O3 165.01(18) . . ?
O38 In12 O11 97.82(19) . . ?
O38 In12 O13 91.80(18) . . ?
O38 In12 O20 95.98(19) . . ?
O38 In12 O32 90.82(19) . . ?
O46 In13 O13 72.63(13) . . ?
O46 In13 O15 75.01(13) . . ?
O46 In13 O40 140.05(15) . . ?
O46 In13 N4 146.81(16) . . ?
O11 In13 O46 99.08(14) . . ?
O11 In13 O13 72.91(14) . . ?
O11 In13 O15 91.85(15) . . ?
O11 In13 O27 176.56(15) . . ?
O11 In13 O40 96.04(17) . . ?
O11 In13 N4 76.54(17) . . ?
O15 In13 O13 141.19(12) . . ?
O15 In13 O40 141.23(16) . . ?
O15 In13 N4 72.31(16) . . ?
O27 In13 O46 77.48(14) . . ?
O27 In13 O13 105.71(15) . . ?
O27 In13 O15 87.37(16) . . ?
O27 In13 O40 86.64(17) . . ?
O27 In13 N4 106.38(18) . . ?
O40 In13 O13 76.95(15) . . ?
O40 In13 N4 72.81(18) . . ?
N4 In13 O13 133.88(17) . . ?
O4 In14 O5 77.18(12) . . ?
O4 In14 O22 71.43(13) . . ?
O4 In14 N6 130.04(16) . . ?
O4 In14 O8 148.1(3) . . ?
O4 In14 O8A 147.9(5) . . ?
O5 In14 O22 133.11(12) . . ?
O5 In14 N6 72.30(15) . . ?
O9 In14 O4 100.32(15) . . ?
O9 In14 O5 77.54(14) . . ?
O9 In14 O14 174.40(17) . . ?
O9 In14 O22 74.92(14) . . ?
O9 In14 N6 110.26(18) . . ?
O9 In14 O8 88.3(7) . . ?
O9 In14 O8A 75.2(17) . . ?
O14 In14 O4 75.89(14) . . ?
O14 In14 O5 105.31(15) . . ?
O14 In14 O22 99.83(16) . . ?
O14 In14 N6 75.30(19) . . ?
O14 In14 O8 92.9(7) . . ?
O14 In14 O8A 105.7(17) . . ?
N6 In14 O22 153.57(15) . . ?
O8 In14 O5 134.7(3) . . ?
O8 In14 O22 81.5(4) . . ?
O8 In14 N6 72.9(5) . . ?
O8A In14 O5 130.5(11) . . ?
O8A In14 O22 76.8(6) . . ?
O8A In14 N6 79.6(8) . . ?
O46 In15 O19 75.95(13) . . ?
O46 In15 O31 74.04(13) . . ?
O46 In15 N7 125.9(2) . . ?
O19 In15 O31 134.12(12) . . ?
O19 In15 N7 152.3(2) . . ?
O23 In15 O46 100.34(13) . . ?
O23 In15 O19 77.85(14) . . ?
O23 In15 O27 173.39(15) . . ?
O23 In15 O31 74.38(14) . . ?
O23 In15 O42 85.50(18) . . ?
O23 In15 N7 110.19(18) . . ?
O27 In15 O46 75.60(13) . . ?
O27 In15 O19 95.99(15) . . ?
O27 In15 O31 109.00(15) . . ?
O27 In15 O42 95.75(19) . . ?
O27 In15 N7 76.39(18) . . ?
O42 In15 O46 152.44(19) . . ?
O42 In15 O19 79.09(18) . . ?
O42 In15 O31 133.04(19) . . ?
O42 In15 N7 75.4(2) . . ?
N7 In15 O31 72.78(19) . . ?
C55 S1 C4 91.0(7) . . ?
C29 S2 C2 91.0(7) . . ?
In1 O1 In5 100.15(13) . . ?
In1 O1 In11 107.20(15) . . ?
In3 O1 In1 133.62(15) . . ?
In3 O1 In5 104.10(14) . . ?
In3 O1 In11 106.40(14) . . ?
In11 O1 In5 100.55(12) . . ?
In1 O2 In2 99.65(13) . . ?
In1 O2 In5 97.60(13) . . ?
In1 O2 In7 150.75(18) . . ?
In2 O2 In5 98.48(13) . . ?
In7 O2 In2 99.99(13) . . ?
In7 O2 In5 100.69(13) . . ?
In3 O3 In6 125.73(16) . . ?
In3 O3 In9 107.19(14) . . ?
In3 O3 In12 117.81(16) . . ?
In6 O3 In9 100.48(14) . . ?
In6 O3 In12 100.73(13) . . ?
In12 O3 In9 101.16(14) . . ?
C68 S3 C80 92.8(6) . . ?
In1 O4 In8 107.19(14) . . ?
In1 O4 In14 104.19(14) . . ?
In6 O4 In1 127.33(17) . . ?
In6 O4 In8 104.41(14) . . ?
In6 O4 In14 109.66(15) . . ?
In8 O4 In14 101.18(14) . . ?
In1 O5 In11 98.15(14) . . ?
In1 O5 In14 97.66(13) . . ?
In14 O5 In11 92.81(12) . . ?
C7 O5 In1 124.6(3) . . ?
C7 O5 In11 119.9(3) . . ?
C7 O5 In14 117.2(3) . . ?
In10 O6 In2 104.13(16) . . ?
C11 O6 In2 128.6(4) . . ?
C11 O6 In10 115.1(3) . . ?
In1 O7 In2 103.15(13) . . ?
In1 O7 In4 132.02(17) . . ?
In1 O7 In10 108.83(15) . . ?
In4 O7 In2 102.11(14) . . ?
In4 O7 In10 104.70(13) . . ?
In10 O7 In2 102.25(14) . . ?
In4 O46 In13 102.27(15) . . ?
In4 O46 In15 105.42(15) . . ?
In6 O46 In4 128.03(16) . . ?
In6 O46 In13 109.86(16) . . ?
In6 O46 In15 106.36(15) . . ?
In13 O46 In15 102.06(13) . . ?
In11 O9 In9 115.3(2) . . ?
In11 O9 In14 112.14(18) . . ?
In14 O9 In9 113.03(18) . . ?
In1 O10 In8 99.66(14) . . ?
In1 O10 In10 94.59(13) . . ?
In8 O10 In10 90.76(12) . . ?
C6 O10 In1 126.3(3) . . ?
C6 O10 In8 125.9(3) . . ?
C6 O10 In10 109.8(3) . . ?
In12 O11 In13 110.61(17) . . ?
C31 O11 In12 131.2(4) . . ?
C31 O11 In13 116.3(4) . . ?
In4 O12 In2 101.50(15) . . ?
C72 O12 In2 122.8(4) . . ?
C72 O12 In4 135.5(4) . . ?
C72A O12 In2 109.9(12) . . ?
C72A O12 In4 137.6(8) . . ?
In6 O13 In13 98.49(14) . . ?
In6 O13 H13 118.8 . . ?
In12 O13 In6 99.23(14) . . ?
In12 O13 In13 98.39(14) . . ?
In12 O13 H13 118.8 . . ?
In13 O13 H13 118.8 . . ?
In8 O14 In14 106.74(17) . . ?
C24 O14 In8 129.4(4) . . ?
C24 O14 In14 117.3(4) . . ?
In4 O15 In13 101.44(15) . . ?
C22 O15 In4 131.8(3) . . ?
C22 O15 In13 121.9(4) . . ?
In7 O16 In2 104.24(15) . . ?
C49 O16 In2 120.1(4) . . ?
C49 O16 In7 123.4(4) . . ?
In3 O17 In5 102.97(15) . . ?
C15 O17 In3 127.8(3) . . ?
C15 O17 In5 119.1(3) . . ?
C5 O18 In3 131.4(4) . . ?
In4 O19 In10 98.38(13) . . ?
In4 O19 In15 99.13(15) . . ?
In4 O19 H19 119.9 . . ?
In10 O19 In15 94.44(14) . . ?
In10 O19 H19 119.9 . . ?
In15 O19 H19 119.9 . . ?
C5 O20 In12 135.6(4) . . ?
In3 O21 In9 99.05(14) . . ?
In3 O21 In11 94.60(13) . . ?
In9 O21 In11 92.62(15) . . ?
C27 O21 In3 128.2(4) . . ?
C27 O21 In9 112.2(3) . . ?
C27 O21 In11 122.6(3) . . ?
In6 O22 In9 98.47(15) . . ?
In6 O22 In14 98.39(14) . . ?
In6 O22 H22 120.6 . . ?
In9 O22 In14 92.07(13) . . ?
In9 O22 H22 120.6 . . ?
In14 O22 H22 120.6 . . ?
C42 S4 C23 90.7(9) . . ?
In8 O23 In10 115.86(17) . . ?
In8 O23 In15 116.75(19) . . ?
In10 O23 In15 108.55(18) . . ?
In3 O24 In4 133.44(19) . . ?
In3 O24 H24 113.3 . . ?
In4 O24 H24 113.3 . . ?
In5 O25 In2 108.21(16) . . ?
C58 O25 In2 116.6(4) . . ?
C58 O25 In5 130.4(4) . . ?
C48 O26 In7 89.8(4) . . ?
In13 O27 In15 104.41(16) . . ?
C70 O27 In13 127.9(5) . . ?
C70 O27 In15 113.9(4) . . ?
In11 O28 In5 105.14(16) . . ?
C47 O28 In5 113.8(4) . . ?
C47 O28 In11 131.3(4) . . ?
C48 O29 In7 91.0(4) . . ?
In7 O30 In5 105.99(15) . . ?
C60 O30 In5 122.7(4) . . ?
C60 O30 In7 131.0(4) . . ?
In6 O31 In8 96.29(13) . . ?
In6 O31 In15 97.22(14) . . ?
In8 O31 In15 92.80(14) . . ?
C16 O31 In6 124.6(4) . . ?
C16 O31 In8 125.3(4) . . ?
C16 O31 In15 113.3(4) . . ?
In12 O32 In9 102.83(16) . . ?
C35 O32 In9 115.5(4) . . ?
C35 O32 In12 120.3(4) . . ?
S5 C1 H1 121.1 . . ?
C46 C1 H1 121.1 . . ?
C46 C1 S5 117.8(14) . . ?
C41 O33 In8 89.2(4) . . ?
C59 S5 C1 86.1(10) . . ?
C14 O34 In11 94.0(4) . . ?
C78 S6 C36 94.0(9) . . ?
C38 O35 In9 105.8(4) . . ?
C41 O36 In8 94.3(3) . . ?
S2 C2 H2 123.5 . . ?
C30 C2 S2 113.0(10) . . ?
C30 C2 H2 123.5 . . ?
C14 O37 In11 89.2(4) . . ?
C57 O38 In12 126.5(5) . . ?
S7 C3 H3 122.9 . . ?
C76 C3 H3 122.9 . . ?
C76 C3 S7 114.2(13) . . ?
C45 O39 In10 105.9(4) . . ?
C50 O40 In13 118.9(4) . . ?
C62 O41 In7 121.6(5) . . ?
S1 C4 H4 125.0 . . ?
C53 C4 S1 110.1(10) . . ?
C53 C4 H4 125.0 . . ?
C25 N1 In2 105.5(3) . . ?
C51 N1 In2 108.0(4) . . ?
C51 N1 C25 109.9(5) . . ?
C65 N1 In2 105.6(4) . . ?
C65 N1 C25 112.4(6) . . ?
C65 N1 C51 114.9(7) . . ?
C13 N2 In5 108.2(3) . . ?
C18 N2 In5 107.5(4) . . ?
C18 N2 C13 110.1(5) . . ?
C40 N2 In5 105.9(4) . . ?
C40 N2 C13 111.3(5) . . ?
C40 N2 C18 113.5(5) . . ?
C66 S7 C3 89.8(8) . . ?
O18 C5 C9 118.4(5) . . ?
O20 C5 O18 125.8(5) . . ?
O20 C5 C9 115.8(5) . . ?
C69 O42 In15 104.0(6) . . ?
C10 N3 In10 110.1(3) . . ?
C10 N3 C26 111.5(5) . . ?
C10 N3 C44 110.3(5) . . ?
C26 N3 In10 105.2(3) . . ?
C26 N3 C44 110.7(5) . . ?
C44 N3 In10 108.9(4) . . ?
C20 N4 In13 106.3(4) . . ?
C20 N4 C43 112.3(6) . . ?
C34 N4 In13 107.7(4) . . ?
C34 N4 C20 112.7(6) . . ?
C34 N4 C43 110.5(5) . . ?
C43 N4 In13 107.0(4) . . ?
C33 N5 In9 107.4(3) . . ?
C33 N5 C37 113.0(6) . . ?
C33 N5 C64 110.7(5) . . ?
C37 N5 In9 106.0(4) . . ?
C37 N5 C64 109.7(5) . . ?
C64 N5 In9 109.7(4) . . ?
C12 N6 In14 108.8(4) . . ?
C12 N6 C19 111.3(5) . . ?
C12 N6 C39 110.6(5) . . ?
C19 N6 In14 107.8(5) . . ?
C19 N6 C39 112.0(6) . . ?
C39 N6 In14 106.1(4) . . ?
O10 C6 H6A 109.4 . . ?
O10 C6 H6B 109.4 . . ?
O10 C6 C10 111.4(5) . . ?
H6A C6 H6B 108.0 . . ?
C10 C6 H6A 109.4 . . ?
C10 C6 H6B 109.4 . . ?
O5 C7 H7A 109.6 . . ?
O5 C7 H7B 109.6 . . ?
O5 C7 C12 110.3(5) . . ?
H7A C7 H7B 108.1 . . ?
C12 C7 H7A 109.6 . . ?
C12 C7 H7B 109.6 . . ?
C63 O8 In14 106.5(6) . . ?
C29 C9 C5 119.7(5) . . ?
C29 C9 C30 115.3(5) . . ?
C30 C9 C5 125.0(5) . . ?
C56 N7 In15 110.2(4) . . ?
C56 N7 C75 110.7(7) . . ?
C56 N7 C77 111.1(6) . . ?
C75 N7 In15 105.7(4) . . ?
C77 N7 In15 107.4(5) . . ?
C77 N7 C75 111.6(7) . . ?
C67 O43 H43 109.5 . . ?
N3 C10 C6 113.0(4) . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C6 C10 H10A 109.0 . . ?
C6 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O6 C11 H11A 109.9 . . ?
O6 C11 H11B 109.9 . . ?
O6 C11 C26 108.9(5) . . ?
H11A C11 H11B 108.3 . . ?
C26 C11 H11A 109.9 . . ?
C26 C11 H11B 109.9 . . ?
N6 C12 C7 111.7(5) . . ?
N6 C12 H12A 109.3 . . ?
N6 C12 H12B 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 C15 110.8(5) . . ?
H13A C13 H13B 108.1 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
O34 C14 O37 120.2(6) . . ?
O34 C14 C54 119.3(7) . . ?
O37 C14 C54 120.5(7) . . ?
O17 C15 C13 109.6(5) . . ?
O17 C15 H15A 109.7 . . ?
O17 C15 H15B 109.7 . . ?
C13 C15 H15A 109.7 . . ?
C13 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O31 C16 H16A 109.5 . . ?
O31 C16 H16B 109.5 . . ?
O31 C16 C56 110.6(6) . . ?
H16A C16 H16B 108.1 . . ?
C56 C16 H16A 109.5 . . ?
C56 C16 H16B 109.5 . . ?
C53 C17 C55 113.6(6) . . ?
C53 C17 C62 126.3(7) . . ?
C55 C17 C62 120.1(7) . . ?
N2 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
N2 C18 C60 112.7(5) . . ?
H18A C18 H18B 107.8 . . ?
C60 C18 H18A 109.1 . . ?
C60 C18 H18B 109.1 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
N6 C19 C63 110.9(7) . . ?
H19A C19 H19B 108.0 . . ?
C63 C19 H19A 109.5 . . ?
C63 C19 H19B 109.5 . . ?
N4 C20 H20A 108.7 . . ?
N4 C20 H20B 108.7 . . ?
N4 C20 C31 114.2(5) . . ?
H20A C20 H20B 107.6 . . ?
C31 C20 H20A 108.7 . . ?
C31 C20 H20B 108.7 . . ?
C57 O45 H45 109.5 . . ?
C32 C21 H21 123.3 . . ?
C32 C21 H21A 125.0 . . ?
C32 C21 S4A 110.0(6) . . ?
C23 C21 H21 123.3 . . ?
C23 C21 C32 113.3(9) . . ?
S4A C21 H21A 125.0 . . ?
O15 C22 H22A 110.0 . . ?
O15 C22 H22B 110.0 . . ?
O15 C22 C34 108.3(5) . . ?
H22A C22 H22B 108.4 . . ?
C34 C22 H22A 110.0 . . ?
C34 C22 H22B 110.0 . . ?
O14 C24 H24A 109.7 . . ?
O14 C24 H24B 109.7 . . ?
O14 C24 C39 110.0(5) . . ?
H24A C24 H24B 108.2 . . ?
C39 C24 H24A 109.7 . . ?
C39 C24 H24B 109.7 . . ?
N1 C25 H25A 109.2 . . ?
N1 C25 H25B 109.2 . . ?
N1 C25 C49 111.8(5) . . ?
H25A C25 H25B 107.9 . . ?
C49 C25 H25A 109.2 . . ?
C49 C25 H25B 109.2 . . ?
N3 C26 C11 112.0(5) . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C11 C26 H26A 109.2 . . ?
C11 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O21 C27 H27A 109.4 . . ?
O21 C27 H27B 109.4 . . ?
O21 C27 C33 111.1(5) . . ?
H27A C27 H27B 108.0 . . ?
C33 C27 H27A 109.4 . . ?
C33 C27 H27B 109.4 . . ?
S2 C29 H29 124.6 . . ?
C9 C29 S2 110.8(5) . . ?
C9 C29 H29 124.6 . . ?
C9 C29 H29A 127.1 . . ?
C9 C29 C2A 105.9(10) . . ?
C2A C29 H29A 127.1 . . ?
C2 C30 C9 109.8(7) . . ?
C2 C30 H30 125.1 . . ?
C9 C30 H30 125.1 . . ?
C9 C30 H30A 123.3 . . ?
C9 C30 S2A 113.4(6) . . ?
S2A C30 H30A 123.3 . . ?
O11 C31 C20 110.4(5) . . ?
O11 C31 H31A 109.6 . . ?
O11 C31 H31B 109.6 . . ?
C20 C31 H31A 109.6 . . ?
C20 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C21 C32 C41 125.1(6) . . ?
C21 C32 C42 112.9(5) . . ?
C42 C32 C41 122.0(6) . . ?
N5 C33 C27 113.4(5) . . ?
N5 C33 H33A 108.9 . . ?
N5 C33 H33B 108.9 . . ?
C27 C33 H33A 108.9 . . ?
C27 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N4 C34 C22 111.0(5) . . ?
N4 C34 H34A 109.4 . . ?
N4 C34 H34B 109.4 . . ?
C22 C34 H34A 109.4 . . ?
C22 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O32 C35 H35A 109.5 . . ?
O32 C35 H35B 109.5 . . ?
O32 C35 C37 110.9(5) . . ?
H35A C35 H35B 108.0 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
S6 C36 H36 125.5 . . ?
C74 C36 S6 109.1(15) . . ?
C74 C36 H36 125.5 . . ?
N5 C37 C35 111.6(6) . . ?
N5 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
C35 C37 H37A 109.3 . . ?
C35 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O35 C38 H38A 110.2 . . ?
O35 C38 H38B 110.2 . . ?
O35 C38 C64 107.5(6) . . ?
H38A C38 H38B 108.5 . . ?
C64 C38 H38A 110.2 . . ?
C64 C38 H38B 110.2 . . ?
N6 C39 C24 109.6(6) . . ?
N6 C39 H39A 109.7 . . ?
N6 C39 H39B 109.7 . . ?
C24 C39 H39A 109.7 . . ?
C24 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N2 C40 H40A 109.0 . . ?
N2 C40 H40B 109.0 . . ?
N2 C40 C47 112.9(5) . . ?
H40A C40 H40B 107.8 . . ?
C47 C40 H40A 109.0 . . ?
C47 C40 H40B 109.0 . . ?
O33 C41 O36 120.1(5) . . ?
O33 C41 C32 122.0(6) . . ?
O36 C41 C32 117.9(5) . . ?
S4 C42 H42 124.6 . . ?
C32 C42 S4 110.7(6) . . ?
C32 C42 H42A 122.8 . . ?
C32 C42 H42 124.6 . . ?
C23A C42 C32 114.5(8) . . ?
C23A C42 H42A 122.8 . . ?
N4 C43 H43A 109.4 . . ?
N4 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C50 C43 N4 111.3(6) . . ?
C50 C43 H43A 109.4 . . ?
C50 C43 H43B 109.4 . . ?
N3 C44 H44A 109.3 . . ?
N3 C44 H44B 109.3 . . ?
N3 C44 C45 111.6(5) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
O39 C45 C44 106.1(6) . . ?
O39 C45 H45A 110.5 . . ?
O39 C45 H45B 110.5 . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C1 C46 H46 128.6 . . ?
C52 C46 C1 102.7(10) . . ?
C52 C46 H46 128.6 . . ?
C52 C46 H46A 122.7 . . ?
C52 C46 S5A 114.6(7) . . ?
S5A C46 H46A 122.7 . . ?
O28 C47 C40 109.9(5) . . ?
O28 C47 H47A 109.7 . . ?
O28 C47 H47B 109.7 . . ?
C40 C47 H47A 109.7 . . ?
C40 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O26 C48 O29 121.1(6) . . ?
O26 C48 C52 119.1(6) . . ?
O29 C48 C52 119.6(6) . . ?
O16 C49 C25 111.0(5) . . ?
O16 C49 H49A 109.4 . . ?
O16 C49 H49B 109.4 . . ?
C25 C49 H49A 109.4 . . ?
C25 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
O40 C50 C43 109.6(6) . . ?
O40 C50 H50A 109.8 . . ?
O40 C50 H50B 109.8 . . ?
C43 C50 H50A 109.8 . . ?
C43 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
N1 C51 H51A 108.5 . . ?
N1 C51 H51B 108.5 . . ?
N1 C51 H51C 108.3 . . ?
N1 C51 H51D 108.3 . . ?
N1 C51 C72 115.2(6) . . ?
H51A C51 H51B 107.5 . . ?
H51C C51 H51D 107.4 . . ?
C72 C51 H51A 108.5 . . ?
C72 C51 H51B 108.5 . . ?
C72A C51 N1 116.0(9) . . ?
C72A C51 H51C 108.3 . . ?
C72A C51 H51D 108.3 . . ?
C46 C52 C48 121.9(7) . . ?
C59 C52 C46 116.5(7) . . ?
C59 C52 C48 121.4(7) . . ?
C4 C53 C17 113.8(7) . . ?
C4 C53 H53 123.1 . . ?
C17 C53 H53A 122.7 . . ?
C17 C53 H53 123.1 . . ?
C17 C53 S1A 114.7(6) . . ?
S1A C53 H53A 122.7 . . ?
C68 C54 C14 120.1(8) . . ?
C79 C54 C14 128.4(9) . . ?
C79 C54 C68 111.2(8) . . ?
C68A C54 C14 115.3(8) . . ?
C79A C54 C14 131.6(14) . . ?
C79A C54 C68A 113.2(13) . . ?
S1 C55 H55 124.2 . . ?
C17 C55 S1 111.6(6) . . ?
C17 C55 H55A 125.5 . . ?
C17 C55 H55 124.2 . . ?
C4A C55 C17 109.1(11) . . ?
C4A C55 H55A 125.5 . . ?
N7 C56 C16 113.4(5) . . ?
N7 C56 H56A 108.9 . . ?
N7 C56 H56B 108.9 . . ?
C16 C56 H56A 108.9 . . ?
C16 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
O38 C57 C71 114.4(7) . . ?
O38 C57 O45A 130(2) . . ?
O45 C57 O38 126.0(10) . . ?
O45 C57 C71 119.5(11) . . ?
O45A C57 C71 109(2) . . ?
O25 C58 H58A 108.7 . . ?
O25 C58 H58B 108.7 . . ?
O25 C58 C65 114.3(6) . . ?
H58A C58 H58B 107.6 . . ?
C65 C58 H58A 108.7 . . ?
C65 C58 H58B 108.7 . . ?
S5 C59 H59 121.6 . . ?
C52 C59 S5 116.7(8) . . ?
C52 C59 H59 121.6 . . ?
C52 C59 H59A 127.5 . . ?
C52 C59 C1A 105.0(9) . . ?
C1A C59 H59A 127.5 . . ?
O30 C60 C18 109.6(5) . . ?
O30 C60 H60A 109.7 . . ?
O30 C60 H60B 109.7 . . ?
C18 C60 H60A 109.7 . . ?
C18 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 O61 H61 109.5 . . ?
O41 C62 C17 117.2(7) . . ?
O41 C62 O61 122.0(8) . . ?
O41 C62 O61A 121.7(14) . . ?
O61 C62 C17 120.5(8) . . ?
O61A C62 C17 107.2(14) . . ?
O8 C63 C19 105.4(13) . . ?
O8 C63 H63A 110.7 . . ?
O8 C63 H63B 110.7 . . ?
C19 C63 H63C 106.2 . . ?
C19 C63 H63D 106.2 . . ?
C19 C63 H63A 110.7 . . ?
C19 C63 H63B 110.7 . . ?
H63C C63 H63D 106.4 . . ?
H63A C63 H63B 108.8 . . ?
O8A C63 C19 124(2) . . ?
O8A C63 H63C 106.2 . . ?
O8A C63 H63D 106.2 . . ?
N5 C64 C38 111.0(5) . . ?
N5 C64 H64A 109.4 . . ?
N5 C64 H64B 109.4 . . ?
C38 C64 H64A 109.4 . . ?
C38 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
N1 C65 C58 115.6(6) . . ?
N1 C65 H65A 108.4 . . ?
N1 C65 H65B 108.4 . . ?
C58 C65 H65A 108.4 . . ?
C58 C65 H65B 108.4 . . ?
H65A C65 H65B 107.4 . . ?
S7 C66 H66 124.0 . . ?
C71 C66 S7 112.0(7) . . ?
C71 C66 H66A 126.4 . . ?
C71 C66 H66 124.0 . . ?
C3A C66 H66A 126.4 . . ?
C3A C66 C71 107.2(11) . . ?
O43 C67 C73 118.5(9) . . ?
O44 C67 O43 123.9(9) . . ?
O44 C67 C73 117.6(10) . . ?
S3 C68 H68 124.4 . . ?
C54 C68 S3 111.1(8) . . ?
C54 C68 H68 124.4 . . ?
O42 C69 H69A 109.5 . . ?
O42 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
C77 C69 O42 110.6(9) . . ?
C77 C69 H69A 109.5 . . ?
C77 C69 H69B 109.5 . . ?
O27 C70 H70A 109.8 . . ?
O27 C70 H70B 109.8 . . ?
O27 C70 C75 109.5(6) . . ?
H70A C70 H70B 108.2 . . ?
C75 C70 H70A 109.8 . . ?
C75 C70 H70B 109.8 . . ?
C66 C71 C57 122.8(7) . . ?
C76 C71 C57 122.3(7) . . ?
C76 C71 C66 114.9(7) . . ?
O12 C72 C51 109.9(7) . . ?
O12 C72 H72A 109.7 . . ?
O12 C72 H72B 109.7 . . ?
C51 C72 H72A 109.7 . . ?
C51 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C67 122.5(10) . . ?
C78 C73 C67 123.8(10) . . ?
C78 C73 C74 113.7(11) . . ?
C74A C73 C67 121.3(13) . . ?
C78A C73 C67 125.5(10) . . ?
C78A C73 C74A 113.3(13) . . ?
C36 C74 C73 113.6(16) . . ?
C36 C74 H74 123.2 . . ?
C73 C74 H74 123.2 . . ?
N7 C75 H75A 109.5 . . ?
N7 C75 H75B 109.5 . . ?
C70 C75 N7 110.8(7) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C3 C76 C71 108.5(10) . . ?
C3 C76 H76 125.8 . . ?
C71 C76 H76 125.8 . . ?
C71 C76 H76A 124.7 . . ?
C71 C76 S7A 110.5(7) . . ?
S7A C76 H76A 124.7 . . ?
N7 C77 H77A 109.4 . . ?
N7 C77 H77B 109.4 . . ?
C69 C77 N7 111.0(6) . . ?
C69 C77 H77A 109.4 . . ?
C69 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
S6 C78 H78 125.4 . . ?
C73 C78 S6 109.2(10) . . ?
C73 C78 H78 125.4 . . ?
C54 C79 H79 121.3 . . ?
C54 C79 C80 117.4(12) . . ?
C80 C79 H79 121.3 . . ?
S3 C80 H80 127.3 . . ?
C79 C80 S3 105.4(10) . . ?
C79 C80 H80 127.3 . . ?
S4 C23 H23 124.0 . . ?
C21 C23 S4 112.0(14) . . ?
C21 C23 H23 124.0 . . ?
C53 S1A C4A 86.0(12) . . ?
C55 C4A S1A 116.5(19) . . ?
C55 C4A H4A 121.7 . . ?
S1A C4A H4A 121.7 . . ?
C59 C1A H1A 122.3 . . ?
C59 C1A S5A 115.5(13) . . ?
S5A C1A H1A 122.3 . . ?
C46 S5A C1A 88.2(9) . . ?
C21 S4A C23A 92.9(9) . . ?
C42 C23A S4A 109.5(12) . . ?
C42 C23A H23A 125.2 . . ?
S4A C23A H23A 125.2 . . ?
C66 C3A H3A 123.7 . . ?
C66 C3A S7A 112.6(12) . . ?
S7A C3A H3A 123.7 . . ?
C76 S7A C3A 89.4(9) . . ?
C30 S2A C2A 88.9(15) . . ?
C29 C2A S2A 112(2) . . ?
C29 C2A H2A 123.8 . . ?
S2A C2A H2A 123.8 . . ?
C78A S6A C36A 91.0(9) . . ?
S6A C36A H36A 125.0 . . ?
C74A C36A S6A 110.0(13) . . ?
C74A C36A H36A 125.0 . . ?
C73 C74A H74A 123.3 . . ?
C36A C74A C73 113.3(16) . . ?
C36A C74A H74A 123.3 . . ?
C73 C78A S6A 112.3(10) . . ?
C73 C78A H78A 123.8 . . ?
S6A C78A H78A 123.8 . . ?
C68A S3A C80A 100.5(16) . . ?
C54 C68A S3A 103.8(11) . . ?
C54 C68A H68A 128.1 . . ?
S3A C68A H68A 128.1 . . ?
C54 C79A H79A 121.2 . . ?
C54 C79A C80A 118(2) . . ?
C80A C79A H79A 121.2 . . ?
S3A C80A H80A 128.8 . . ?
C79A C80A S3A 102(2) . . ?
C79A C80A H80A 128.8 . . ?
O12 C72A C51 113.5(13) . . ?
O12 C72A H72C 108.9 . . ?
O12 C72A H72D 108.9 . . ?
C51 C72A H72C 108.9 . . ?
C51 C72A H72D 108.9 . . ?
H72C C72A H72D 107.7 . . ?
C62 O61A H61A 109.5 . . ?
C57 O45A H45C 109.5 . . ?
C63 O8A In14 101.9(11) . . ?

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
In1 O5 C7 C12 -152.1(4) . . . . ?
In1 O10 C6 C10 -147.1(4) . . . . ?
In2 O6 C11 C26 94.8(5) . . . . ?
In2 O12 C72 C51 12.2(15) . . . . ?
In2 O12 C72A C51 -51(2) . . . . ?
In2 O16 C49 C25 -18.3(9) . . . . ?
In2 O25 C58 C65 -28.5(9) . . . . ?
In2 N1 C25 C49 -44.6(7) . . . . ?
In2 N1 C51 C72 40.6(10) . . . . ?
In2 N1 C51 C72A 7.0(16) . . . . ?
In2 N1 C65 C58 -29.8(10) . . . . ?
In3 O17 C15 C13 170.8(4) . . . . ?
In3 O18 C5 O20 -25.8(9) . . . . ?
In3 O18 C5 C9 154.0(4) . . . . ?
In3 O21 C27 C33 152.1(4) . . . . ?
In4 O12 C72 C51 -173.6(5) . . . . ?
In4 O12 C72A C51 173.9(7) . . . . ?
In4 O15 C22 C34 -177.1(4) . . . . ?
In5 O17 C15 C13 31.6(7) . . . . ?
In5 O25 C58 C65 123.6(7) . . . . ?
In5 O28 C47 C40 44.6(6) . . . . ?
In5 O30 C60 C18 -20.5(9) . . . . ?
In5 N2 C13 C15 41.8(6) . . . . ?
In5 N2 C18 C60 -41.2(7) . . . . ?
In5 N2 C40 C47 31.3(6) . . . . ?
In6 O31 C16 C56 150.5(4) . . . . ?
In7 O16 C49 C25 -154.6(5) . . . . ?
In7 O26 C48 O29 -2.2(5) . . . . ?
In7 O26 C48 C52 173.3(5) . . . . ?
In7 O29 C48 O26 2.2(5) . . . . ?
In7 O29 C48 C52 -173.2(5) . . . . ?
In7 O30 C60 C18 167.1(5) . . . . ?
In7 O41 C62 C17 -179.5(5) . . . . ?
In7 O41 C62 O61 -5.9(13) . . . . ?
In7 O41 C62 O61A 45.5(19) . . . . ?
In8 O10 C6 C10 70.8(5) . . . . ?
In8 O14 C24 C39 106.4(6) . . . . ?
In8 O31 C16 C56 -78.9(7) . . . . ?
In8 O33 C41 O36 0.5(6) . . . . ?
In8 O33 C41 C32 -177.1(5) . . . . ?
In8 O36 C41 O33 -0.6(6) . . . . ?
In8 O36 C41 C32 177.1(5) . . . . ?
In9 O21 C27 C33 29.5(6) . . . . ?
In9 O32 C35 C37 30.3(7) . . . . ?
In9 O35 C38 C64 57.7(6) . . . . ?
In9 N5 C33 C27 45.1(6) . . . . ?
In9 N5 C37 C35 42.3(6) . . . . ?
In9 N5 C64 C38 27.8(7) . . . . ?
In10 O6 C11 C26 -41.1(6) . . . . ?
In10 O10 C6 C10 -35.4(5) . . . . ?
In10 O39 C45 C44 -59.4(6) . . . . ?
In10 N3 C10 C6 -45.3(6) . . . . ?
In10 N3 C26 C11 -37.7(5) . . . . ?
In10 N3 C44 C45 -28.9(7) . . . . ?
In11 O5 C7 C12 81.4(5) . . . . ?
In11 O21 C27 C33 -79.1(5) . . . . ?
In11 O28 C47 C40 -95.6(6) . . . . ?
In11 O34 C14 O37 2.5(7) . . . . ?
In11 O34 C14 C54 -175.7(6) . . . . ?
In11 O37 C14 O34 -2.4(7) . . . . ?
In11 O37 C14 C54 175.8(6) . . . . ?
In12 O11 C31 C20 -120.4(5) . . . . ?
In12 O20 C5 O18 -11.9(10) . . . . ?
In12 O20 C5 C9 168.2(4) . . . . ?
In12 O32 C35 C37 -93.9(6) . . . . ?
In12 O38 C57 O45 -15(2) . . . . ?
In12 O38 C57 C71 162.8(5) . . . . ?
In12 O38 C57 O45A -49(4) . . . . ?
In13 O11 C31 C20 42.5(7) . . . . ?
In13 O15 C22 C34 -26.8(7) . . . . ?
In13 O27 C70 C75 -90.9(7) . . . . ?
In13 O40 C50 C43 29.4(8) . . . . ?
In13 N4 C20 C31 24.2(7) . . . . ?
In13 N4 C34 C22 -43.9(7) . . . . ?
In13 N4 C43 C50 45.0(7) . . . . ?
In14 O5 C7 C12 -29.6(6) . . . . ?
In14 O14 C24 C39 -41.1(7) . . . . ?
In14 N6 C12 C7 -44.1(6) . . . . ?
In14 N6 C19 C63 -22.9(7) . . . . ?
In14 N6 C39 C24 -37.9(5) . . . . ?
In14 O8 C63 C19 -65.4(14) . . . . ?
In15 O27 C70 C75 42.7(8) . . . . ?
In15 O31 C16 C56 32.9(6) . . . . ?
In15 O42 C69 C77 61.0(9) . . . . ?
In15 N7 C56 C16 42.3(7) . . . . ?
In15 N7 C75 C70 39.4(8) . . . . ?
In15 N7 C77 C69 24.1(10) . . . . ?
S1 C4 C53 C17 0.3(19) . . . . ?
S2 C2 C30 C9 -2.0(18) . . . . ?
O5 C7 C12 N6 49.7(7) . . . . ?
O6 C11 C26 N3 53.3(6) . . . . ?
O10 C6 C10 N3 56.2(6) . . . . ?
O14 C24 C39 N6 52.6(7) . . . . ?
O15 C22 C34 N4 46.8(8) . . . . ?
O18 C5 C9 C29 162.5(6) . . . . ?
O18 C5 C9 C30 -18.9(9) . . . . ?
O20 C5 C9 C29 -17.7(8) . . . . ?
O20 C5 C9 C30 160.9(6) . . . . ?
O21 C27 C33 N5 -51.8(7) . . . . ?
O25 C58 C65 N1 40.6(12) . . . . ?
O26 C48 C52 C46 3.9(9) . . . . ?
O26 C48 C52 C59 -171.9(6) . . . . ?
O27 C70 C75 N7 -55.8(9) . . . . ?
O29 C48 C52 C46 179.5(6) . . . . ?
O29 C48 C52 C59 3.7(9) . . . . ?
O31 C16 C56 N7 -51.2(8) . . . . ?
O32 C35 C37 N5 -49.7(8) . . . . ?
C1 S5 C59 C52 -2.4(15) . . . . ?
C1 C46 C52 C48 -175.5(16) . . . . ?
C1 C46 C52 C59 0.5(17) . . . . ?
S5 C1 C46 C52 -2(3) . . . . ?
O34 C14 C54 C68 -1.1(12) . . . . ?
O34 C14 C54 C79 171.0(11) . . . . ?
O34 C14 C54 C68A -143.8(17) . . . . ?
O34 C14 C54 C79A 38(3) . . . . ?
S6 C36 C74 C73 -6(3) . . . . ?
O35 C38 C64 N5 -58.8(7) . . . . ?
C2 S2 C29 C9 -0.8(10) . . . . ?
O37 C14 C54 C68 -179.3(8) . . . . ?
O37 C14 C54 C79 -7.2(15) . . . . ?
O37 C14 C54 C68A 38.0(19) . . . . ?
O37 C14 C54 C79A -141(3) . . . . ?
O38 C57 C71 C66 160.6(8) . . . . ?
O38 C57 C71 C76 -18.9(12) . . . . ?
C3 S7 C66 C71 -7.2(11) . . . . ?
C4 S1 C55 C17 0.6(10) . . . . ?
N1 C25 C49 O16 43.5(9) . . . . ?
N1 C51 C72 O12 -35.9(14) . . . . ?
N1 C51 C72A O12 28(3) . . . . ?
N2 C13 C15 O17 -48.8(7) . . . . ?
N2 C18 C60 O30 41.3(9) . . . . ?
N2 C40 C47 O28 -51.3(7) . . . . ?
S7 C3 C76 C71 -3.4(16) . . . . ?
S7 C66 C71 C57 -172.5(7) . . . . ?
S7 C66 C71 C76 7.0(10) . . . . ?
C5 C9 C29 S2 178.5(5) . . . . ?
C5 C9 C29 C2A -170.5(19) . . . . ?
C5 C9 C30 C2 -177.3(12) . . . . ?
C5 C9 C30 S2A -175.5(7) . . . . ?
O42 C69 C77 N7 -58.0(12) . . . . ?
N3 C44 C45 O39 60.4(8) . . . . ?
N4 C20 C31 O11 -44.1(8) . . . . ?
N4 C43 C50 O40 -49.8(9) . . . . ?
N6 C19 C63 O8 58.2(10) . . . . ?
N6 C19 C63 O8A 48(3) . . . . ?
C9 C29 C2A S2A -20(3) . . . . ?
C9 C30 S2A C2A -13(2) . . . . ?
O43 C67 C73 C74 163.5(18) . . . . ?
O43 C67 C73 C78 -17.2(16) . . . . ?
O43 C67 C73 C74A -18.2(14) . . . . ?
O43 C67 C73 C78A 163(3) . . . . ?
O44 C67 C73 C74 -15(2) . . . . ?
O44 C67 C73 C78 164.2(11) . . . . ?
O44 C67 C73 C74A 163.1(9) . . . . ?
O44 C67 C73 C78A -16(3) . . . . ?
C10 N3 C26 C11 -157.0(5) . . . . ?
C10 N3 C44 C45 92.0(7) . . . . ?
C12 N6 C19 C63 96.4(7) . . . . ?
C12 N6 C39 C24 -155.7(5) . . . . ?
C13 N2 C18 C60 -158.8(6) . . . . ?
C13 N2 C40 C47 148.6(5) . . . . ?
C14 C54 C68 S3 179.4(6) . . . . ?
C14 C54 C79 C80 -167.6(12) . . . . ?
C14 C54 C68A S3A -173.5(12) . . . . ?
C14 C54 C79A C80A 163(2) . . . . ?
C17 C53 S1A C4A 1(2) . . . . ?
C17 C55 C4A S1A 4(5) . . . . ?
C18 N2 C13 C15 159.0(5) . . . . ?
C18 N2 C40 C47 -86.5(6) . . . . ?
C19 N6 C12 C7 -162.8(6) . . . . ?
C19 N6 C39 C24 79.6(7) . . . . ?
C19 C63 O8A In14 -42(4) . . . . ?
C20 N4 C34 C22 73.0(7) . . . . ?
C20 N4 C43 C50 -71.3(8) . . . . ?
O45 C57 C71 C66 -22(2) . . . . ?
O45 C57 C71 C76 158.7(18) . . . . ?
C21 C32 C41 O33 -1.9(10) . . . . ?
C21 C32 C41 O36 -179.5(6) . . . . ?
C21 C32 C42 S4 3.2(8) . . . . ?
C21 C32 C42 C23A 1.2(16) . . . . ?
C21 S4A C23A C42 4.1(18) . . . . ?
C25 N1 C51 C72 155.2(9) . . . . ?
C25 N1 C51 C72A 121.6(15) . . . . ?
C25 N1 C65 C58 -144.3(8) . . . . ?
C26 N3 C10 C6 71.0(6) . . . . ?
C26 N3 C44 C45 -144.1(6) . . . . ?
C29 S2 C2 C30 1.6(16) . . . . ?
C29 C9 C30 C2 1.4(14) . . . . ?
C29 C9 C30 S2A 3.2(9) . . . . ?
C30 C9 C29 S2 -0.2(8) . . . . ?
C30 C9 C29 C2A 11(2) . . . . ?
C30 S2A C2A C29 19(3) . . . . ?
C32 C21 C23 S4 6(2) . . . . ?
C32 C21 S4A C23A -3.4(11) . . . . ?
C32 C42 C23A S4A -4(2) . . . . ?
C33 N5 C37 C35 159.7(5) . . . . ?
C33 N5 C64 C38 -90.7(7) . . . . ?
C34 N4 C20 C31 -93.5(7) . . . . ?
C34 N4 C43 C50 162.0(6) . . . . ?
C36 S6 C78 C73 -1.7(13) . . . . ?
C37 N5 C33 C27 -71.5(6) . . . . ?
C37 N5 C64 C38 143.9(6) . . . . ?
C39 N6 C12 C7 72.1(7) . . . . ?
C39 N6 C19 C63 -139.3(7) . . . . ?
C40 N2 C13 C15 -74.2(6) . . . . ?
C40 N2 C18 C60 75.7(8) . . . . ?
C41 C32 C42 S4 -175.5(5) . . . . ?
C41 C32 C42 C23A -177.5(14) . . . . ?
C42 S4 C23 C21 -3.2(19) . . . . ?
C42 C32 C41 O33 176.6(6) . . . . ?
C42 C32 C41 O36 -1.0(9) . . . . ?
C43 N4 C20 C31 140.9(6) . . . . ?
C43 N4 C34 C22 -160.4(6) . . . . ?
C44 N3 C10 C6 -165.5(5) . . . . ?
C44 N3 C26 C11 79.8(6) . . . . ?
C46 C1 S5 C59 3(2) . . . . ?
C46 C52 C59 S5 1.5(10) . . . . ?
C46 C52 C59 C1A -1.7(17) . . . . ?
C48 C52 C59 S5 177.6(6) . . . . ?
C48 C52 C59 C1A 174.4(16) . . . . ?
C51 N1 C25 C49 -160.8(7) . . . . ?
C51 N1 C65 C58 89.1(9) . . . . ?
C52 C46 S5A C1A 2.4(14) . . . . ?
C52 C59 C1A S5A 4(3) . . . . ?
C53 C17 C55 S1 -0.5(9) . . . . ?
C53 C17 C55 C4A -2(3) . . . . ?
C53 C17 C62 O41 7.9(12) . . . . ?
C53 C17 C62 O61 -165.8(10) . . . . ?
C53 C17 C62 O61A 148.9(16) . . . . ?
C53 S1A C4A C55 -3(4) . . . . ?
C54 C79 C80 S3 -12.9(18) . . . . ?
C54 C79A C80A S3A 17(3) . . . . ?
C55 S1 C4 C53 -0.5(15) . . . . ?
C55 C17 C53 C4 0.1(15) . . . . ?
C55 C17 C53 S1A 0.4(11) . . . . ?
C55 C17 C62 O41 -169.2(8) . . . . ?
C55 C17 C62 O61 17.0(13) . . . . ?
C55 C17 C62 O61A -28.3(17) . . . . ?
C56 N7 C75 C70 158.7(6) . . . . ?
C56 N7 C77 C69 -96.5(10) . . . . ?
C57 C71 C76 C3 177.3(13) . . . . ?
C57 C71 C76 S7A -178.9(7) . . . . ?
C59 C1A S5A C46 -3(2) . . . . ?
C62 C17 C53 C4 -177.2(13) . . . . ?
C62 C17 C53 S1A -176.9(9) . . . . ?
C62 C17 C55 S1 177.0(6) . . . . ?
C62 C17 C55 C4A 175(3) . . . . ?
C64 N5 C33 C27 165.0(6) . . . . ?
C64 N5 C37 C35 -76.2(7) . . . . ?
C65 N1 C25 C49 69.9(8) . . . . ?
C65 N1 C51 C72 -76.9(10) . . . . ?
C65 N1 C51 C72A -110.5(15) . . . . ?
C66 C71 C76 C3 -2.2(12) . . . . ?
C66 C71 C76 S7A 1.6(11) . . . . ?
C66 C3A S7A C76 -21(2) . . . . ?
C67 C73 C74 C36 -175.9(18) . . . . ?
C67 C73 C78 S6 179.4(8) . . . . ?
C67 C73 C74A C36A -176.6(14) . . . . ?
C67 C73 C78A S6A 176.2(16) . . . . ?
C68 S3 C80 C79 13.3(12) . . . . ?
C68 C54 C79 C80 5.0(18) . . . . ?
C71 C66 C3A S7A 25(2) . . . . ?
C71 C76 S7A C3A 10.5(13) . . . . ?
C74 C73 C78 S6 -1(2) . . . . ?
C75 N7 C56 C16 -74.2(7) . . . . ?
C75 N7 C77 C69 139.5(9) . . . . ?
C76 C3 S7 C66 6.3(15) . . . . ?
C77 N7 C56 C16 161.2(7) . . . . ?
C77 N7 C75 C70 -77.0(8) . . . . ?
C78 S6 C36 C74 4(2) . . . . ?
C78 C73 C74 C36 5(3) . . . . ?
C79 C54 C68 S3 6.0(12) . . . . ?
C80 S3 C68 C54 -11.5(9) . . . . ?
C23 S4 C42 C32 0.0(12) . . . . ?
C23 C21 C32 C41 172.9(15) . . . . ?
C23 C21 C32 C42 -5.7(16) . . . . ?
S5A C46 C52 C48 -176.8(6) . . . . ?
S5A C46 C52 C59 -0.8(9) . . . . ?
S4A C21 C32 C41 -179.4(5) . . . . ?
S4A C21 C32 C42 2.0(8) . . . . ?
C3A C66 C71 C57 163.8(14) . . . . ?
C3A C66 C71 C76 -16.7(16) . . . . ?
S6A C36A C74A C73 -1.0(18) . . . . ?
C36A S6A C78A C73 2(3) . . . . ?
C74A C73 C78A S6A -3(4) . . . . ?
C78A C73 C74A C36A 3(4) . . . . ?
C78A S6A C36A C74A -0.6(15) . . . . ?
C68A C54 C79A C80A -15(3) . . . . ?
C68A S3A C80A C79A -11(2) . . . . ?
C79A C54 C68A S3A 5.3(16) . . . . ?
C80A S3A C68A C54 3.7(13) . . . . ?
O45A C57 C71 C66 6(3) . . . . ?
O45A C57 C71 C76 -174(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 207 electrons were 
found in a volume of 749Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
5[CH4O], 1[CH4O] per Asymmetric Unit 
which account for 216 electrons 
per unit cell.
;
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 -0.115 0.000 0.000 530.8 172.9 '10 MeOH'
2 0.243 0.399 0.641 49.7 16.3 '1 MeOH'
3 0.467 0.873 0.396 58.6 1.4 '1 ?'
4 0.533 0.127 0.604 58.6 3.3 '1 ?'
5 0.757 0.601 0.359 49.7 12.7 '1 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.995
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOC-41_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pw2sg
_database_code_depnum_ccdc_archive 'CCDC 2498686'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C134.856 H211.712 Cl1.62 In30 N22.38 O91.14, 1.144(H2 O), 20[CH4O], 10.8[C6H15NO3]'
_chemical_formula_sum            'C219.66 H456 Cl1.62 In30 N33.18 O144.68'
_chemical_formula_weight         9379.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In'
_chemical_oxdiff_usercomment     'C H O N In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3165(2)
_cell_length_b                   22.1037(3)
_cell_length_c                   24.5398(3)
_cell_angle_alpha                106.7630(10)
_cell_angle_beta                 102.0270(10)
_cell_angle_gamma                109.5980(10)
_cell_volume                     7052.37(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    78360
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      56.2920
_cell_measurement_theta_min      1.9850
_cell_oxdiff_angle_alpha         106.7633(11)
_cell_oxdiff_angle_beta          102.0271(10)
_cell_oxdiff_angle_gamma         109.5978(11)
_cell_oxdiff_length_a            15.31651(19)
_cell_oxdiff_length_b            22.1037(3)
_cell_oxdiff_length_c            24.5398(3)
_cell_oxdiff_measurement_reflns_used 78360
_cell_oxdiff_volume              7052.37(15)
_shelx_estimated_absorpt_T_max   0.337
_shelx_estimated_absorpt_T_min   0.167
_exptl_absorpt_coefficient_mu    13.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4661
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            133913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.341
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   6.00   0.50    0.24    --  -66.56  57.00 150.00  144
  2  ω    -66.00   6.00   0.50    0.24    --  -66.56  57.00 150.00  144
  3  ω    -56.00   4.00   0.50    0.24    --  -66.56  57.00   0.00  120
  4  ω    -51.00   6.00   0.50    0.24    --  -66.56  45.00  -8.00  114
  5  ω    -59.00 -12.00   0.50    0.24    --  -66.56  57.00 120.00   94
  6  ω    -43.00 -18.00   0.50    0.24    --  -66.56  38.00 120.00   50
  7  ω    -16.00  71.00   0.50    0.06    --   -1.41  45.00  -8.00  174
  8  ω    -22.00   3.00   0.50    0.24    --  -66.56  19.00 150.00   50
  9  ω    -43.00   7.00   0.50    0.24    --  -66.56  38.00  90.00  100
 10  ω    -43.00   7.00   0.50    0.24    --  -66.56  38.00 -60.00  100
 11  ω    -31.00  -5.00   0.50    0.24    --  -66.56  57.00-150.00   52
 12  ω    -66.00 -39.00   0.50    0.24    --  -66.56  57.00-150.00   54
 13  ω   -139.00 -52.00   0.50    0.24    --  -66.56 -45.00-158.00  174
 14  ω    -74.00  13.00   0.50    0.06    --   -1.41 -45.00-158.00  174
 15  ω   -111.00 -20.00   0.50    0.24    --  -66.56 125.00   0.00  182
 16  ω   -111.00 -25.00   0.50    0.24    --  -66.56 125.00 -60.00  172
 17  ω    -74.00  15.00   0.50    0.06    --   -1.41 -57.00  60.00  178
 18  ω    -74.00  15.00   0.50    0.06    --   -1.41 -57.00  60.00  178
 19  ω    -12.00  26.00   0.50    0.24    --   63.75 -19.00-120.00   76
 20  ω    -12.00  26.00   0.50    0.24    --   63.75 -19.00  30.00   76
 21  ω     49.00 136.00   0.50    0.24    --   63.75  45.00  -8.00  174
 22  ω     40.00 137.00   0.50    0.24    --   63.75  77.00 -90.00  194
 23  ω     -9.00  51.00   0.50    0.24    --   63.75 -45.00-158.00  120
 24  ω     -7.00  97.00   0.50    0.24    --   63.75 -99.00-150.00  208
 25  ω     -7.00  97.00   0.50    0.24    --   63.75 -99.00-150.00  208
 26  ω     20.00 111.00   0.50    0.24    --   63.75-125.00-150.00  182
 27  ω     20.00 111.00   0.50    0.24    --   63.75-125.00   0.00  182
 28  ω     20.00 111.00   0.50    0.24    --   63.75-125.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0671704000
_diffrn_orient_matrix_UB_12      0.0599840000
_diffrn_orient_matrix_UB_13      0.0040138000
_diffrn_orient_matrix_UB_21      0.0384334000
_diffrn_orient_matrix_UB_22      -0.0354865000
_diffrn_orient_matrix_UB_23      -0.0339610000
_diffrn_orient_matrix_UB_31      -0.0611384000
_diffrn_orient_matrix_UB_32      -0.0039652000
_diffrn_orient_matrix_UB_33      -0.0499859000
_diffrn_oxdiff_digest_hkl        
;
01b5abc39fc89e10d3ddb2f8a098141e9bd222
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'Ga K\a'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22917
_reflns_number_total             27675
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         27675
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+8.2573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C68A-C38
 1.4 with sigma of 0.01
 O1-N48 = O65-N48 = O49-N48
 1.17 with sigma of 0.02
 C68A-O36
 1.35 with sigma of 0.01
 O65-O1 = O65-O49 = O1-O49
 2.18 with sigma of 0.02
 In15-O65
 2.1 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C68 \\sim C68A \\sim C38 \\sim O36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cl2 \\sim O49 \\sim N48 \\sim O1 \\sim O65: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
3. Others
 Sof(H38C)=Sof(H38D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(1)
 Fixed Sof: H20(0.572) C69(0.428) H69A(0.428) H69B(0.428) H69C(0.428)
 O47(0.572) H47C(0.572) H47D(0.572) Cl2(0.81) O49(0.19) N48(0.19) O1(0.19)
 O65(0.19)
4.a Riding coordinates:
 O20(H20), O26(H26), O42(H42), O44(H44), O45(H45), O46(H46), O47(H47C,H47D)
4.b Ternary CH refined with riding coordinates:
 O15(H15)
4.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,
 H16B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C38(H38C,H38D), C41(H41A,H41B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
  C68(H68A,H68B), C68A(H68C,H68D)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C15(H15A), C30(H30), C51(H51), C59(H59),
 C62(H62), C64(H64)
4.e Tetrahedral OH refined with riding coordinates:
 O38(H38)
4.f Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
In1 In 0.54302(2) 0.71165(2) 0.35062(2) 0.02045(6) Uani 1 1 d . . . . .
In2 In 0.67278(2) 0.62192(2) 0.26038(2) 0.02062(6) Uani 1 1 d . . . . .
In3 In 0.68424(2) 0.62645(2) 0.42072(2) 0.02103(6) Uani 1 1 d . . . . .
In4 In 0.43651(2) 0.51163(2) 0.28657(2) 0.02061(6) Uani 1 1 d . . . . .
In5 In 0.34041(2) 0.62465(2) 0.37604(2) 0.02224(6) Uani 1 1 d . . . . .
In6 In 0.57268(2) 0.44687(2) 0.21326(2) 0.02307(6) Uani 1 1 d . . . . .
In7 In 0.79245(2) 0.54894(2) 0.33440(2) 0.02251(6) Uani 1 1 d . . . . .
In8 In 0.56768(2) 0.70828(2) 0.49402(2) 0.02309(6) Uani 1 1 d . . . . .
In9 In 0.74577(2) 0.80099(2) 0.32274(2) 0.02368(7) Uani 1 1 d . . . . .
In10 In 0.88021(2) 0.72506(2) 0.39082(2) 0.02480(7) Uani 1 1 d . . . . .
In11 In 0.76881(2) 0.80450(2) 0.46881(2) 0.02413(7) Uani 1 1 d . . . . .
In12 In 0.32717(2) 0.60617(2) 0.23241(2) 0.02411(7) Uani 1 1 d . . . . .
In13 In 0.52788(2) 0.70215(2) 0.20737(2) 0.02489(7) Uani 1 1 d . . . . .
In14 In 0.44634(2) 0.52376(2) 0.15012(2) 0.02640(7) Uani 1 1 d . . . . .
In15 In 0.79443(2) 0.48853(2) 0.19143(2) 0.02712(7) Uani 1 1 d D . . . .
O2 O 0.53417(19) 0.53738(14) 0.23780(11) 0.0208(6) Uani 1 1 d . . . . .
O3 O 0.63320(19) 0.70548(14) 0.42388(12) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.4109(2) 0.60566(15) 0.17666(12) 0.0256(6) Uani 1 1 d . . . . .
O5 O 0.2567(2) 0.62983(15) 0.29801(13) 0.0262(6) Uani 1 1 d . . . . .
O6 O 0.7211(2) 0.54018(14) 0.23937(12) 0.0238(6) Uani 1 1 d . . . . .
O7 O 0.6584(2) 0.81873(14) 0.38922(12) 0.0250(6) Uani 1 1 d . . . . .
O8 O 0.42398(19) 0.60797(14) 0.31561(12) 0.0211(6) Uani 1 1 d . . . . .
O9 O 0.61993(19) 0.70070(14) 0.28874(12) 0.0205(6) Uani 1 1 d . . . . .
O10 O 0.8281(2) 0.80143(14) 0.39960(12) 0.0247(6) Uani 1 1 d . . . . .
O11 O 0.74110(19) 0.63218(14) 0.34946(12) 0.0217(6) Uani 1 1 d . . . . .
O12 O 0.4991(2) 0.44653(16) 0.12779(12) 0.0317(7) Uani 1 1 d . . . . .
O13 O 0.5955(2) 0.61900(15) 0.17226(12) 0.0244(6) Uani 1 1 d . . . . .
O14 O 0.8733(2) 0.50680(15) 0.28021(13) 0.0286(6) Uani 1 1 d . . . . .
O15 O 0.4659(2) 0.72702(14) 0.41607(12) 0.0232(6) Uani 1 1 d . . . . .
H15 H 0.453470 0.769804 0.427537 0.035 Uiso 1 1 calc R U . . .
O16 O 0.8246(2) 0.72155(15) 0.47043(12) 0.0262(6) Uani 1 1 d . . . . .
O17 O 0.6494(2) 0.64396(15) 0.50105(12) 0.0253(6) Uani 1 1 d . . . . .
O18 O 0.6591(2) 0.45549(15) 0.29858(13) 0.0290(7) Uani 1 1 d . . . . .
O19 O 0.8047(2) 0.71661(14) 0.28376(13) 0.0260(6) Uani 1 1 d . . . . .
O20 O 0.4469(2) 0.71972(15) 0.27814(12) 0.0261(6) Uani 1 1 d . . . . .
H20 H 0.428305 0.752415 0.292065 0.039 Uiso 0.572 1 d R U P A 2
O21 O 0.3223(2) 0.44968(15) 0.31512(13) 0.0265(6) Uani 1 1 d . . . . .
O22 O 0.6438(2) 0.80580(15) 0.25130(13) 0.0300(7) Uani 1 1 d . . . . .
O23 O 0.4505(2) 0.41598(14) 0.24897(13) 0.0283(6) Uani 1 1 d . . . . .
O24 O 0.7036(2) 0.79804(15) 0.53897(13) 0.0295(7) Uani 1 1 d . . . . .
O25 O 0.2439(2) 0.51573(15) 0.34560(13) 0.0282(6) Uani 1 1 d . . . . .
O26 O 0.5509(2) 0.53533(14) 0.36588(12) 0.0257(6) Uani 1 1 d . . . . .
H26 H 0.525803 0.514696 0.387863 0.039 Uiso 1 1 d R U . . .
O27 O 0.3242(2) 0.49415(15) 0.20492(13) 0.0272(6) Uani 1 1 d . . . . .
O28 O 0.7612(2) 0.56417(15) 0.42242(12) 0.0261(6) Uani 1 1 d . . . . .
O29 O 0.4332(2) 0.61826(15) 0.44867(13) 0.0264(6) Uani 1 1 d . . . . .
O30 O 0.5834(2) 0.47812(16) -0.05438(13) 0.0315(7) Uani 1 1 d . . . . .
O31 O 0.2568(2) 0.66057(17) 0.42601(14) 0.0341(7) Uani 1 1 d . . . . .
O32 O 1.0092(2) 0.80966(15) 0.47072(13) 0.0316(7) Uani 1 1 d . . . . .
O33 O 0.6992(2) 0.55188(17) -0.07264(13) 0.0333(7) Uani 1 1 d . . . . .
O34 O 0.9267(2) 0.64251(15) 0.38467(13) 0.0276(6) Uani 1 1 d . . . . .
O35 O 0.9155(2) 0.57733(16) 0.18710(13) 0.0310(7) Uani 1 1 d . . . . .
O36 O 0.6616(2) 0.40286(15) 0.17067(14) 0.0328(7) Uani 1 1 d D U . . .
O37 O 0.2646(2) 0.65971(17) 0.17664(14) 0.0347(7) Uani 1 1 d . . . . .
O38 O 0.8115(2) 0.92937(16) 0.35338(14) 0.0340(7) Uani 1 1 d . . . . .
H38 H 0.826191 0.971782 0.371848 0.051 Uiso 1 1 calc R U . . .
O39 O 0.9245(2) 0.86993(15) 0.52738(13) 0.0313(7) Uani 1 1 d . . . . .
O40 O 0.4164(2) 0.72910(17) 0.15820(14) 0.0374(8) Uani 1 1 d . . . . .
O41 O 0.8656(2) 0.86452(15) 0.29684(14) 0.0331(7) Uani 1 1 d . . . . .
O42 O -0.0278(2) 0.23607(16) 0.34807(14) 0.0357(7) Uani 1 1 d . . . . .
H42 H -0.070229 0.232655 0.365240 0.054 Uiso 1 1 d R U . . .
O43 O 0.5024(2) 0.77183(16) 0.54592(13) 0.0339(7) Uani 1 1 d . . . . .
N1 N 0.7724(3) 0.51751(19) 0.11080(15) 0.0281(8) Uani 1 1 d . . . . .
N2 N 0.5803(3) 0.7220(2) 0.12723(16) 0.0306(8) Uani 1 1 d . . . . .
N3 N 0.1622(3) 0.5294(2) 0.17867(16) 0.0309(8) Uani 1 1 d . . . . .
N4 N 1.0075(3) 0.75441(19) 0.35110(16) 0.0287(8) Uani 1 1 d . . . . .
O44 O 1.0933(3) 1.14925(19) 0.2813(2) 0.0624(12) Uani 1 1 d . . . . .
H44 H 1.101125 1.190412 0.298792 0.094 Uiso 1 1 d R U . . .
N5 N 0.5395(3) 0.66815(19) 0.57155(16) 0.0291(8) Uani 1 1 d . . . . .
N6 N 0.0981(3) 0.27978(19) 0.31545(17) 0.0311(8) Uani 1 1 d . . . . .
O45 O 0.1945(3) 0.59100(19) 0.46986(17) 0.0526(10) Uani 1 1 d . . . . .
H45 H 0.211746 0.598440 0.506844 0.079 Uiso 1 1 d R U . . .
N7 N 0.7741(3) 0.91646(18) 0.51190(16) 0.0305(8) Uani 1 1 d . . . . .
N8 N 0.8379(3) 0.47625(19) 0.37807(17) 0.0317(8) Uani 1 1 d . . . . .
N9 N 0.4703(3) 0.32547(19) 0.15328(17) 0.0326(8) Uani 1 1 d . . . . .
N10 N 0.9806(3) 1.1014(2) 0.32167(17) 0.0354(9) Uani 1 1 d . . . . .
O46 O 0.1900(3) 0.8723(2) 0.6221(2) 0.0654(12) Uani 1 1 d . . . . .
H46 H 0.225121 0.908942 0.619310 0.098 Uiso 1 1 d R U . . .
N11 N 0.1512(3) 0.7574(2) 0.5807(2) 0.0446(10) Uani 1 1 d . . . . .
C1 C 0.7400(3) 0.5399(2) 0.02137(19) 0.0288(9) Uani 1 1 d . . . . .
C3 C 0.7120(3) 0.5035(2) 0.05644(19) 0.0295(10) Uani 1 1 d . . . . .
H3 H 0.647417 0.467239 0.041529 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8659(3) 0.9235(2) 0.3227(2) 0.0293(9) Uani 1 1 d . . . . .
C5 C 0.1782(3) 0.4003(2) 0.33617(18) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.6709(3) 0.5232(2) -0.03783(19) 0.0302(10) Uani 1 1 d . . . . .
C7 C 0.1681(3) 0.3336(2) 0.31058(19) 0.0261(9) Uani 1 1 d . . . . .
H7 H 0.210290 0.324592 0.289147 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9262(3) 1.0471(2) 0.3333(2) 0.0315(10) Uani 1 1 d . . . . .
H8 H 0.885033 1.053392 0.356417 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1140(3) 0.4119(2) 0.3678(2) 0.0296(10) Uani 1 1 d . . . . .
H9 H 0.119069 0.457848 0.385438 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8652(3) 0.5690(2) 0.13423(19) 0.0296(10) Uani 1 1 d . . . . .
C11 C 0.1158(3) 0.5246(2) 0.2255(2) 0.0341(10) Uani 1 1 d . . . . .
H11A H 0.132162 0.493237 0.243306 0.041 Uiso 1 1 calc R U . . .
H11B H 0.043328 0.504403 0.206600 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2271(3) 0.4385(2) 0.1760(2) 0.0314(10) Uani 1 1 d . . . . .
H12A H 0.202553 0.424748 0.206767 0.038 Uiso 1 1 calc R U . . .
H12B H 0.229530 0.397589 0.147367 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1568(3) 0.4612(2) 0.14182(19) 0.0327(10) Uani 1 1 d . . . . .
H13A H 0.172487 0.464017 0.105237 0.039 Uiso 1 1 calc R U . . .
H13B H 0.088550 0.425279 0.128445 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6436(3) 0.8802(2) 0.41275(19) 0.0265(9) Uani 1 1 d . . . . .
H14A H 0.588525 0.869696 0.428823 0.032 Uiso 1 1 calc R U . . .
H14B H 0.625806 0.896027 0.379926 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0454(3) 0.3583(2) 0.3734(2) 0.0301(10) Uani 1 1 d . . . . .
H15A H 0.004478 0.367494 0.395843 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5027(4) 0.7332(3) 0.0878(2) 0.0390(11) Uani 1 1 d . . . . .
H16A H 0.522020 0.783763 0.098943 0.047 Uiso 1 1 calc R U . . .
H16B H 0.496697 0.712232 0.044967 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2542(3) 0.4596(2) 0.33184(18) 0.0253(9) Uani 1 1 d . . . . .
C18 C 0.1508(3) 0.5955(3) 0.2749(2) 0.0345(10) Uani 1 1 d . . . . .
H18A H 0.124411 0.624332 0.258733 0.041 Uiso 1 1 calc R U . . .
H18B H 0.125856 0.590214 0.308174 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0339(3) 0.2888(2) 0.34614(19) 0.0289(9) Uani 1 1 d . . . . .
C20 C 0.4208(3) 0.5679(2) 0.47443(19) 0.0290(9) Uani 1 1 d . . . . .
H20A H 0.463589 0.544026 0.465838 0.035 Uiso 1 1 calc R U . . .
H20B H 0.351531 0.532608 0.456720 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8779(3) 0.7250(2) 0.2548(2) 0.0281(9) Uani 1 1 d . . . . .
H21A H 0.861450 0.742860 0.223281 0.034 Uiso 1 1 calc R U . . .
H21B H 0.877938 0.679163 0.234905 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6648(4) 0.8370(2) 0.2091(2) 0.0362(11) Uani 1 1 d . . . . .
H22A H 0.727333 0.879733 0.229262 0.043 Uiso 1 1 calc R U . . .
H22B H 0.611556 0.850226 0.194308 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9291(3) 0.9835(2) 0.3124(2) 0.0298(10) Uani 1 1 d . . . . .
C24 C 1.0672(3) 0.8547(2) 0.4473(2) 0.0352(11) Uani 1 1 d . . . . .
H24A H 1.126841 0.892471 0.480520 0.042 Uiso 1 1 calc R U . . .
H24B H 1.028628 0.876215 0.428911 0.042 Uiso 1 1 calc R U . . .
C25 C 1.0959(3) 0.8128(2) 0.4011(2) 0.0332(10) Uani 1 1 d . . . . .
H25A H 1.137494 0.793713 0.420385 0.040 Uiso 1 1 calc R U . . .
H25B H 1.135207 0.843326 0.384214 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6730(4) 0.7861(3) 0.1567(2) 0.0396(11) Uani 1 1 d . . . . .
H26A H 0.686476 0.807269 0.127137 0.048 Uiso 1 1 calc R U . . .
H26B H 0.728299 0.774618 0.171212 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4478(3) 0.6042(2) 0.5426(2) 0.0331(10) Uani 1 1 d . . . . .
H27A H 0.393380 0.615739 0.550558 0.040 Uiso 1 1 calc R U . . .
H27B H 0.453641 0.571222 0.561554 0.040 Uiso 1 1 calc R U . . .
C28 C 1.0195(3) 0.6572(2) 0.3765(2) 0.0318(10) Uani 1 1 d . . . . .
H28A H 1.027480 0.613354 0.361637 0.038 Uiso 1 1 calc R U . . .
H28B H 1.072809 0.688457 0.415731 0.038 Uiso 1 1 calc R U . . .
C29 C 0.9479(4) 0.9369(2) 0.5256(2) 0.0352(11) Uani 1 1 d . . . . .
H29A H 0.940045 0.933833 0.483689 0.042 Uiso 1 1 calc R U . . .
H29B H 1.016963 0.968711 0.551416 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9931(4) 0.9767(2) 0.2791(2) 0.0407(12) Uani 1 1 d . . . . .
H30 H 0.997053 0.933364 0.264143 0.049 Uiso 1 1 calc R U . . .
C31 C 0.8842(3) 0.7255(3) 0.5268(2) 0.0363(11) Uani 1 1 d . . . . .
H31A H 0.844770 0.719997 0.553247 0.054 Uiso 1 1 calc R U . . .
H31B H 0.941340 0.770803 0.546763 0.054 Uiso 1 1 calc R U . . .
H31C H 0.906663 0.688224 0.518404 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5933(4) 0.6616(3) 0.0910(2) 0.0348(11) Uani 1 1 d . . . . .
H32A H 0.633386 0.676172 0.066370 0.042 Uiso 1 1 calc R U . . .
H32B H 0.528023 0.624902 0.062906 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2225(3) 0.6469(2) 0.4645(2) 0.0353(11) Uani 1 1 d . . . . .
C34 C 0.7263(4) 0.8646(2) 0.5832(2) 0.0337(10) Uani 1 1 d . . . . .
H34A H 0.795208 0.885379 0.610780 0.040 Uiso 1 1 calc R U . . .
H34B H 0.682285 0.859501 0.607551 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7902(3) 0.5329(2) 0.4613(2) 0.0286(9) Uani 1 1 d . . . . .
H35A H 0.732584 0.492038 0.457163 0.034 Uiso 1 1 calc R U . . .
H35B H 0.817930 0.566592 0.503820 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8779(3) 0.9645(2) 0.5487(2) 0.0319(10) Uani 1 1 d . . . . .
H36A H 0.888962 0.969947 0.591410 0.038 Uiso 1 1 calc R U . . .
H36B H 0.891850 1.010933 0.547082 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4134(4) 0.2976(2) 0.1888(2) 0.0370(11) Uani 1 1 d . . . . .
H37A H 0.455761 0.288995 0.219332 0.044 Uiso 1 1 calc R U . . .
H37B H 0.357248 0.252488 0.161690 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5353(4) 0.2908(2) 0.1409(3) 0.0471(13) Uani 1 1 d D U . . .
H38A H 0.556271 0.278022 0.175260 0.056 Uiso 0.599(16) 1 calc R U P B 1
H38B H 0.496769 0.246996 0.104521 0.056 Uiso 0.599(16) 1 calc R U P B 1
H38C H 0.522281 0.253217 0.156466 0.056 Uiso 0.401(16) 1 calc R U P B 2
H38D H 0.518240 0.268705 0.096517 0.056 Uiso 0.401(16) 1 calc R U P B 2
C39 C 0.2145(3) 0.7082(2) 0.5077(2) 0.0321(10) Uani 1 1 d . . . . .
C40 C 0.9004(3) 0.6097(3) 0.1006(2) 0.0400(12) Uani 1 1 d . . . . .
C41 C 1.0270(3) 0.6919(2) 0.3310(2) 0.0301(10) Uani 1 1 d . . . . .
H41A H 1.093674 0.705423 0.327856 0.036 Uiso 1 1 calc R U . . .
H41B H 0.978528 0.658737 0.290654 0.036 Uiso 1 1 calc R U . . .
C42 C 0.8366(4) 0.5933(3) 0.0443(2) 0.0373(11) Uani 1 1 d . . . . .
C43 C 0.4057(4) 0.7005(3) 0.0956(2) 0.0407(12) Uani 1 1 d . . . . .
H43A H 0.355544 0.709927 0.071146 0.049 Uiso 1 1 calc R U . . .
H43B H 0.383663 0.649434 0.081519 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5323(4) 0.7235(2) 0.6191(2) 0.0345(10) Uani 1 1 d . . . . .
H44A H 0.598946 0.761186 0.643310 0.041 Uiso 1 1 calc R U . . .
H44B H 0.504690 0.703997 0.646490 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7512(4) 0.4077(2) 0.3520(2) 0.0368(11) Uani 1 1 d . . . . .
H45A H 0.749548 0.387237 0.382901 0.044 Uiso 1 1 calc R U . . .
H45B H 0.759298 0.376022 0.317500 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6529(3) 0.4114(2) 0.3301(2) 0.0353(11) Uani 1 1 d . . . . .
H46A H 0.601604 0.364094 0.303319 0.042 Uiso 1 1 calc R U . . .
H46B H 0.633138 0.428789 0.365261 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8669(4) 0.5103(3) 0.4442(2) 0.0357(11) Uani 1 1 d . . . . .
H47A H 0.930999 0.551416 0.459890 0.043 Uiso 1 1 calc R U . . .
H47B H 0.875024 0.477442 0.462854 0.043 Uiso 1 1 calc R U . . .
C48 C 0.6250(3) 0.6553(3) 0.5955(2) 0.0328(10) Uani 1 1 d . . . . .
H48A H 0.610496 0.629275 0.621701 0.039 Uiso 1 1 calc R U . . .
H48B H 0.682546 0.700454 0.620602 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6432(3) 0.6308(3) 0.12923(19) 0.0310(10) Uani 1 1 d . . . . .
H49A H 0.639681 0.586236 0.102557 0.037 Uiso 1 1 calc R U . . .
H49B H 0.713488 0.663303 0.150882 0.037 Uiso 1 1 calc R U . . .
C50 C 1.0443(4) 1.0971(3) 0.2903(2) 0.0424(12) Uani 1 1 d . . . . .
C51 C 0.2640(4) 0.7767(3) 0.5105(2) 0.0385(11) Uani 1 1 d . . . . .
H51 H 0.301529 0.783409 0.484688 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1918(4) 0.6048(3) 0.1215(2) 0.0433(12) Uani 1 1 d . . . . .
H52A H 0.222561 0.578474 0.098728 0.052 Uiso 1 1 calc R U . . .
H52B H 0.160982 0.624409 0.095841 0.052 Uiso 1 1 calc R U . . .
C53 C 0.9792(3) 0.7751(2) 0.3003(2) 0.0322(10) Uani 1 1 d . . . . .
H53A H 1.028335 0.778031 0.279420 0.039 Uiso 1 1 calc R U . . .
H53B H 0.980696 0.822123 0.316653 0.039 Uiso 1 1 calc R U . . .
C54 C 0.4565(4) 0.3809(2) 0.0786(2) 0.0401(12) Uani 1 1 d . . . . .
H54A H 0.508428 0.372043 0.064072 0.048 Uiso 1 1 calc R U . . .
H54B H 0.408394 0.381147 0.044823 0.048 Uiso 1 1 calc R U . . .
C55 C 0.7125(4) 0.9113(2) 0.5508(2) 0.0342(10) Uani 1 1 d . . . . .
H55A H 0.642337 0.892089 0.525725 0.041 Uiso 1 1 calc R U . . .
H55B H 0.730666 0.958314 0.580838 0.041 Uiso 1 1 calc R U . . .
C56 C 0.3746(4) 0.3477(2) 0.2208(2) 0.0394(12) Uani 1 1 d . . . . .
H56A H 0.318708 0.346562 0.191018 0.047 Uiso 1 1 calc R U . . .
H56B H 0.350606 0.333172 0.251436 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7376(3) 0.9383(2) 0.4634(2) 0.0328(10) Uani 1 1 d . . . . .
H57A H 0.789648 0.952998 0.445732 0.039 Uiso 1 1 calc R U . . .
H57B H 0.724162 0.979040 0.481242 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1153(3) 0.5574(3) 0.1384(2) 0.0363(11) Uani 1 1 d . . . . .
H58A H 0.082684 0.583526 0.159410 0.044 Uiso 1 1 calc R U . . .
H58B H 0.064546 0.518285 0.101297 0.044 Uiso 1 1 calc R U . . .
C59 C 0.1590(4) 0.7010(3) 0.5438(2) 0.0396(11) Uani 1 1 d . . . . .
H59 H 0.125082 0.656134 0.543582 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6500(4) 0.6140(2) 0.54477(19) 0.0305(10) Uani 1 1 d . . . . .
H60A H 0.715739 0.615261 0.560904 0.037 Uiso 1 1 calc R U . . .
H60B H 0.600845 0.564707 0.526164 0.037 Uiso 1 1 calc R U . . .
C61 C 0.9043(4) 0.4581(3) 0.2944(2) 0.0372(11) Uani 1 1 d . . . . .
H61A H 0.965646 0.462346 0.285385 0.045 Uiso 1 1 calc R U . . .
H61B H 0.853192 0.410232 0.268999 0.045 Uiso 1 1 calc R U . . .
C62 C 0.2594(4) 0.8328(3) 0.5488(2) 0.0437(12) Uani 1 1 d . . . . .
H62 H 0.296133 0.878114 0.550820 0.052 Uiso 1 1 calc R U . . .
C63 C 0.9222(3) 0.4703(3) 0.3603(2) 0.0358(11) Uani 1 1 d . . . . .
H63A H 0.932691 0.431170 0.367792 0.043 Uiso 1 1 calc R U . . .
H63B H 0.982552 0.513638 0.385448 0.043 Uiso 1 1 calc R U . . .
C64 C 1.0485(4) 1.0313(3) 0.2685(3) 0.0494(14) Uani 1 1 d . . . . .
H64 H 1.090896 1.025671 0.246121 0.059 Uiso 1 1 calc R U . . .
C65 C 0.4050(4) 0.3234(3) 0.0983(2) 0.0442(12) Uani 1 1 d . . . . .
H65A H 0.346449 0.328221 0.106360 0.053 Uiso 1 1 calc R U . . .
H65B H 0.382011 0.277597 0.065032 0.053 Uiso 1 1 calc R U . . .
C66 C 0.4675(4) 0.7531(3) 0.5915(2) 0.0371(11) Uani 1 1 d . . . . .
H66A H 0.398140 0.717942 0.573121 0.045 Uiso 1 1 calc R U . . .
H66B H 0.471223 0.794629 0.622927 0.045 Uiso 1 1 calc R U . . .
C67 C 0.2003(4) 0.8243(3) 0.5858(3) 0.0494(14) Uani 1 1 d . . . . .
C68 C 0.6237(7) 0.3321(4) 0.1311(6) 0.038(2) Uani 0.599(16) 1 d . U P B 1
H68A H 0.674210 0.314104 0.138729 0.045 Uiso 0.599(16) 1 calc R U P B 1
H68B H 0.607051 0.328161 0.088650 0.045 Uiso 0.599(16) 1 calc R U P B 1
C69 C 0.4209(11) 0.7791(7) 0.2898(6) 0.051(3) Uani 0.428 1 d . . P C 1
H69A H 0.402548 0.786831 0.326313 0.076 Uiso 0.428 1 calc R U P C 1
H69B H 0.365241 0.769257 0.255284 0.076 Uiso 0.428 1 calc R U P C 1
H69C H 0.477524 0.820839 0.295587 0.076 Uiso 0.428 1 calc R U P C 1
O47 O 0.3883(5) 0.8246(3) 0.3210(3) 0.0569(19) Uani 0.572 1 d . . P D 2
H47C H 0.400789 0.850150 0.358468 0.085 Uiso 0.572 1 d R U P D 2
H47D H 0.353886 0.839664 0.300041 0.085 Uiso 0.572 1 d R U P D 2
Cl2 Cl 0.86143(15) 0.40920(13) 0.14209(12) 0.0699(6) Uani 0.81 1 d . U P E 1
C68A C 0.6359(7) 0.3350(4) 0.1662(9) 0.041(3) Uani 0.401(16) 1 d D U P B 2
H68C H 0.660551 0.335947 0.207252 0.049 Uiso 0.401(16) 1 calc R U P B 2
H68D H 0.670419 0.314568 0.141678 0.049 Uiso 0.401(16) 1 calc R U P B 2
O49 O 0.7606(14) 0.3585(12) 0.0617(9) 0.0703(14) Uani 0.19 1 d D U P E 2
N48 N 0.8226(18) 0.3635(14) 0.1033(10) 0.0716(12) Uani 0.19 1 d D U P E 2
O1 O 0.8788(14) 0.3324(11) 0.0999(10) 0.0717(14) Uani 0.19 1 d D U P E 2
O65 O 0.8385(19) 0.4095(12) 0.1563(10) 0.0717(13) Uani 0.19 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O3 2.095(3) . ?
In1 O7 2.197(3) . ?
In1 O8 2.173(3) . ?
In1 O9 2.116(3) . ?
In1 O15 2.198(3) . ?
In1 O20 2.152(3) . ?
In2 O2 2.135(3) . ?
In2 O6 2.144(3) . ?
In2 O9 2.157(3) . ?
In2 O11 2.128(3) . ?
In2 O13 2.210(3) . ?
In2 O19 2.186(3) . ?
In3 O3 2.129(3) . ?
In3 O11 2.126(3) . ?
In3 O16 2.219(3) . ?
In3 O17 2.112(3) . ?
In3 O26 2.138(3) . ?
In3 O28 2.094(3) . ?
In4 O2 2.136(3) . ?
In4 O8 2.130(3) . ?
In4 O21 2.210(3) . ?
In4 O23 2.151(3) . ?
In4 O26 2.123(3) . ?
In4 O27 2.190(3) . ?
In5 O5 2.128(3) . ?
In5 O8 2.183(3) . ?
In5 O15 2.190(3) . ?
In5 O25 2.157(3) . ?
In5 O29 2.107(3) . ?
In5 O31 2.133(3) . ?
In6 O2 2.227(3) . ?
In6 O6 2.306(3) . ?
In6 O12 2.161(3) . ?
In6 O18 2.149(3) . ?
In6 O23 2.215(3) . ?
In6 O36 2.188(3) . ?
In6 N9 2.401(4) . ?
In7 O6 2.281(3) . ?
In7 O11 2.200(3) . ?
In7 O14 2.217(3) . ?
In7 O18 2.141(3) . ?
In7 O28 2.264(3) . ?
In7 O34 2.155(3) . ?
In7 N8 2.377(3) . ?
In8 O3 2.162(3) . ?
In8 O15 2.430(3) . ?
In8 O17 2.205(3) . ?
In8 O24 2.120(3) . ?
In8 O29 2.112(3) . ?
In8 O43 2.244(3) . ?
In8 N5 2.377(3) . ?
In9 O7 2.345(3) . ?
In9 O9 2.173(3) . ?
In9 O10 2.034(3) . ?
In9 O19 2.381(3) . ?
In9 O22 2.145(3) . ?
In9 O41 2.240(3) . ?
In10 O10 2.073(3) . ?
In10 O11 2.179(3) . ?
In10 O16 2.299(3) . ?
In10 O19 2.565(3) . ?
In10 O32 2.244(3) . ?
In10 O34 2.148(3) . ?
In10 N4 2.341(4) . ?
In11 O3 2.219(3) . ?
In11 O7 2.472(3) . ?
In11 O10 2.081(3) . ?
In11 O16 2.274(3) . ?
In11 O24 2.178(3) . ?
In11 O39 2.214(3) . ?
In11 N7 2.360(4) . ?
In12 O4 2.061(3) . ?
In12 O5 2.156(3) . ?
In12 O8 2.241(3) . ?
In12 O20 2.314(3) . ?
In12 O27 2.353(3) . ?
In12 O37 2.311(3) . ?
In12 N3 2.334(4) . ?
In13 O4 2.068(3) . ?
In13 O9 2.207(3) . ?
In13 O13 2.434(3) . ?
In13 O20 2.353(3) . ?
In13 O22 2.148(3) . ?
In13 O40 2.228(3) . ?
In13 N2 2.371(4) . ?
In14 O2 2.163(3) . ?
In14 O4 2.031(3) . ?
In14 O12 2.107(3) . ?
In14 O13 2.354(3) . ?
In14 O27 2.544(3) . ?
In14 O30 2.283(3) 2_665 ?
In14 O33 2.297(3) 2_665 ?
In15 O6 2.141(3) . ?
In15 O14 2.107(3) . ?
In15 O35 2.250(3) . ?
In15 O36 2.101(3) . ?
In15 N1 2.244(3) . ?
In15 Cl2 2.469(2) . ?
In15 O65 2.101(9) . ?
O5 C18 1.438(5) . ?
O7 C14 1.428(5) . ?
O12 C54 1.420(5) . ?
O13 C49 1.439(5) . ?
O14 C61 1.413(5) . ?
O15 H15 1.0000 . ?
O16 C31 1.451(5) . ?
O17 C60 1.415(5) . ?
O18 C46 1.399(5) . ?
O19 C21 1.436(5) . ?
O20 H20 0.8701 . ?
O20 C69 1.464(12) . ?
O21 C17 1.258(5) . ?
O22 C22 1.433(5) . ?
O23 C56 1.412(5) . ?
O24 C34 1.429(5) . ?
O25 C17 1.261(5) . ?
O26 H26 0.8700 . ?
O27 C12 1.434(5) . ?
O28 C35 1.412(5) . ?
O29 C20 1.409(5) . ?
O30 C6 1.264(5) . ?
O31 C33 1.235(6) . ?
O32 C24 1.435(5) . ?
O33 C6 1.266(5) . ?
O34 C28 1.419(5) . ?
O35 C10 1.289(5) . ?
O36 C68 1.416(9) . ?
O36 C68A 1.382(8) . ?
O37 C52 1.436(6) . ?
O38 H38 0.8400 . ?
O38 C4 1.247(5) . ?
O39 C29 1.418(5) . ?
O40 C43 1.432(6) . ?
O41 C4 1.274(5) . ?
O42 H42 0.8400 . ?
O42 C19 1.251(5) . ?
O43 C66 1.441(5) . ?
N1 C3 1.337(5) . ?
N1 C10 1.357(5) . ?
N2 C16 1.505(5) . ?
N2 C26 1.476(6) . ?
N2 C32 1.477(6) . ?
N3 C11 1.483(6) . ?
N3 C13 1.481(6) . ?
N3 C58 1.494(5) . ?
N4 C25 1.492(6) . ?
N4 C41 1.478(5) . ?
N4 C53 1.479(5) . ?
O44 H44 0.8402 . ?
O44 C50 1.255(6) . ?
N5 C27 1.465(6) . ?
N5 C44 1.479(5) . ?
N5 C48 1.472(5) . ?
N6 C7 1.363(5) . ?
N6 C19 1.388(5) . ?
O45 H45 0.8399 . ?
O45 C33 1.221(6) . ?
N7 C36 1.479(6) . ?
N7 C55 1.477(5) . ?
N7 C57 1.483(6) . ?
N8 C45 1.485(6) . ?
N8 C47 1.472(6) . ?
N8 C63 1.479(5) . ?
N9 C37 1.473(6) . ?
N9 C38 1.475(6) . ?
N9 C65 1.481(6) . ?
N10 C8 1.356(5) . ?
N10 C50 1.374(6) . ?
O46 H46 0.8400 . ?
O46 C67 1.251(6) . ?
N11 C59 1.374(6) . ?
N11 C67 1.370(7) . ?
C1 C3 1.375(6) . ?
C1 C6 1.468(6) . ?
C1 C42 1.413(6) . ?
C3 H3 0.9500 . ?
C4 C23 1.481(6) . ?
C5 C7 1.366(6) . ?
C5 C9 1.417(6) . ?
C5 C17 1.480(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C23 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C15 1.358(6) . ?
C10 C40 1.438(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C18 1.511(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C57 1.536(6) . ?
C15 H15A 0.9500 . ?
C15 C19 1.420(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C43 1.497(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C27 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C53 1.515(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C26 1.504(7) . ?
C23 C30 1.418(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.488(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C41 1.529(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C36 1.528(6) . ?
C30 H30 0.9500 . ?
C30 C64 1.353(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C49 1.531(6) . ?
C33 C39 1.520(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C55 1.514(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C47 1.512(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C56 1.526(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C68 1.469(10) . ?
C38 C68A 1.398(8) . ?
C39 C51 1.420(7) . ?
C39 C59 1.356(6) . ?
C40 C42 1.380(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C66 1.511(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C60 1.520(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C64 1.426(7) . ?
C51 H51 0.9500 . ?
C51 C62 1.357(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C58 1.506(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C65 1.521(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C63 1.510(6) . ?
C62 H62 0.9500 . ?
C62 C67 1.418(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O47 H47C 0.8700 . ?
O47 H47D 0.8700 . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
O49 N48 1.192(16) . ?
N48 O1 1.270(16) . ?
N48 O65 1.312(17) . ?

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
O3 In1 O7 81.50(10) . . ?
O3 In1 O8 98.69(10) . . ?
O3 In1 O9 100.95(10) . . ?
O3 In1 O15 79.17(10) . . ?
O3 In1 O20 177.31(10) . . ?
O7 In1 O15 96.81(10) . . ?
O8 In1 O7 176.57(10) . . ?
O8 In1 O15 79.89(10) . . ?
O9 In1 O7 81.23(10) . . ?
O9 In1 O8 102.06(10) . . ?
O9 In1 O15 177.98(10) . . ?
O9 In1 O20 81.67(10) . . ?
O20 In1 O7 98.38(11) . . ?
O20 In1 O8 81.27(10) . . ?
O20 In1 O15 98.19(10) . . ?
O2 In2 O6 83.00(10) . . ?
O2 In2 O9 93.99(10) . . ?
O2 In2 O13 80.54(10) . . ?
O2 In2 O19 172.87(10) . . ?
O6 In2 O9 174.01(10) . . ?
O6 In2 O13 105.64(10) . . ?
O6 In2 O19 104.03(10) . . ?
O9 In2 O13 78.86(10) . . ?
O9 In2 O19 79.11(10) . . ?
O11 In2 O2 99.33(10) . . ?
O11 In2 O6 80.36(10) . . ?
O11 In2 O9 95.08(10) . . ?
O11 In2 O13 173.89(10) . . ?
O11 In2 O19 83.18(10) . . ?
O19 In2 O13 96.25(10) . . ?
O3 In3 O16 79.27(10) . . ?
O3 In3 O26 100.38(10) . . ?
O11 In3 O3 96.25(10) . . ?
O11 In3 O16 79.28(10) . . ?
O11 In3 O26 95.97(10) . . ?
O17 In3 O3 77.29(10) . . ?
O17 In3 O11 167.48(11) . . ?
O17 In3 O16 88.92(11) . . ?
O17 In3 O26 95.74(11) . . ?
O26 In3 O16 175.14(10) . . ?
O28 In3 O3 169.00(11) . . ?
O28 In3 O11 78.90(10) . . ?
O28 In3 O16 90.08(11) . . ?
O28 In3 O17 105.50(10) . . ?
O28 In3 O26 90.00(11) . . ?
O2 In4 O21 160.76(10) . . ?
O2 In4 O23 77.37(10) . . ?
O2 In4 O27 83.64(10) . . ?
O8 In4 O2 97.73(10) . . ?
O8 In4 O21 99.54(10) . . ?
O8 In4 O23 174.13(10) . . ?
O8 In4 O27 80.51(10) . . ?
O23 In4 O21 84.87(10) . . ?
O23 In4 O27 95.62(11) . . ?
O26 In4 O2 94.01(10) . . ?
O26 In4 O8 96.81(10) . . ?
O26 In4 O21 92.32(10) . . ?
O26 In4 O23 86.83(11) . . ?
O26 In4 O27 176.14(11) . . ?
O27 In4 O21 90.88(11) . . ?
O5 In5 O8 78.73(10) . . ?
O5 In5 O15 101.66(10) . . ?
O5 In5 O25 90.29(11) . . ?
O5 In5 O31 90.11(11) . . ?
O8 In5 O15 79.87(10) . . ?
O25 In5 O8 95.02(11) . . ?
O25 In5 O15 165.71(10) . . ?
O29 In5 O5 174.26(11) . . ?
O29 In5 O8 95.54(10) . . ?
O29 In5 O15 76.88(10) . . ?
O29 In5 O25 90.46(11) . . ?
O29 In5 O31 95.50(11) . . ?
O31 In5 O8 165.24(11) . . ?
O31 In5 O15 93.14(11) . . ?
O31 In5 O25 94.67(12) . . ?
O2 In6 O6 77.42(10) . . ?
O2 In6 N9 130.59(11) . . ?
O6 In6 N9 146.81(11) . . ?
O12 In6 O2 75.12(10) . . ?
O12 In6 O6 98.58(11) . . ?
O12 In6 O23 102.19(11) . . ?
O12 In6 O36 89.26(11) . . ?
O12 In6 N9 76.64(12) . . ?
O18 In6 O2 103.77(10) . . ?
O18 In6 O6 75.58(10) . . ?
O18 In6 O12 174.13(12) . . ?
O18 In6 O23 82.89(11) . . ?
O18 In6 O36 88.63(12) . . ?
O18 In6 N9 107.90(12) . . ?
O23 In6 O2 74.21(10) . . ?
O23 In6 O6 138.85(10) . . ?
O23 In6 N9 73.24(11) . . ?
O36 In6 O2 145.44(11) . . ?
O36 In6 O6 74.67(10) . . ?
O36 In6 O23 140.02(11) . . ?
O36 In6 N9 72.46(12) . . ?
O6 In7 N8 136.46(12) . . ?
O11 In7 O6 75.89(10) . . ?
O11 In7 O14 139.30(10) . . ?
O11 In7 O28 73.83(10) . . ?
O11 In7 N8 144.14(11) . . ?
O14 In7 O6 75.50(10) . . ?
O14 In7 O28 143.75(10) . . ?
O14 In7 N8 74.51(11) . . ?
O18 In7 O6 76.26(10) . . ?
O18 In7 O11 103.55(11) . . ?
O18 In7 O14 97.06(11) . . ?
O18 In7 O28 84.24(11) . . ?
O18 In7 O34 170.63(11) . . ?
O18 In7 N8 76.93(12) . . ?
O28 In7 O6 138.70(10) . . ?
O28 In7 N8 70.53(11) . . ?
O34 In7 O6 112.63(10) . . ?
O34 In7 O11 76.71(10) . . ?
O34 In7 O14 88.34(11) . . ?
O34 In7 O28 86.88(11) . . ?
O34 In7 N8 97.29(12) . . ?
O3 In8 O15 72.91(9) . . ?
O3 In8 O17 74.66(10) . . ?
O3 In8 O43 139.35(10) . . ?
O3 In8 N5 147.25(11) . . ?
O17 In8 O15 138.86(10) . . ?
O17 In8 O43 142.75(10) . . ?
O17 In8 N5 72.69(11) . . ?
O24 In8 O3 77.87(10) . . ?
O24 In8 O15 108.47(10) . . ?
O24 In8 O17 88.47(11) . . ?
O24 In8 O43 86.42(12) . . ?
O24 In8 N5 103.60(12) . . ?
O29 In8 O3 101.57(10) . . ?
O29 In8 O15 71.67(10) . . ?
O29 In8 O17 91.00(11) . . ?
O29 In8 O24 179.32(12) . . ?
O29 In8 O43 94.26(12) . . ?
O29 In8 N5 76.64(12) . . ?
O43 In8 O15 77.13(10) . . ?
O43 In8 N5 72.77(11) . . ?
N5 In8 O15 133.94(11) . . ?
O7 In9 O19 136.42(9) . . ?
O9 In9 O7 76.76(10) . . ?
O9 In9 O19 74.65(10) . . ?
O9 In9 O41 142.32(11) . . ?
O10 In9 O7 76.54(10) . . ?
O10 In9 O9 101.71(10) . . ?
O10 In9 O19 77.89(10) . . ?
O10 In9 O22 169.72(11) . . ?
O10 In9 O41 99.93(11) . . ?
O22 In9 O7 93.25(11) . . ?
O22 In9 O9 76.68(10) . . ?
O22 In9 O19 111.06(11) . . ?
O22 In9 O41 86.89(11) . . ?
O41 In9 O7 138.67(10) . . ?
O41 In9 O19 80.27(10) . . ?
O10 In10 O11 99.93(10) . . ?
O10 In10 O16 79.75(10) . . ?
O10 In10 O19 73.04(10) . . ?
O10 In10 O32 83.18(11) . . ?
O10 In10 O34 175.79(11) . . ?
O10 In10 N4 106.96(12) . . ?
O11 In10 O16 76.49(10) . . ?
O11 In10 O19 73.77(9) . . ?
O11 In10 O32 152.69(10) . . ?
O11 In10 N4 127.41(11) . . ?
O16 In10 O19 134.95(9) . . ?
O16 In10 N4 151.58(11) . . ?
O32 In10 O16 77.42(10) . . ?
O32 In10 O19 132.09(10) . . ?
O32 In10 N4 76.08(12) . . ?
O34 In10 O11 77.31(10) . . ?
O34 In10 O16 96.44(10) . . ?
O34 In10 O19 108.91(10) . . ?
O34 In10 O32 97.82(11) . . ?
O34 In10 N4 77.25(11) . . ?
N4 In10 O19 72.25(11) . . ?
O3 In11 O7 73.16(9) . . ?
O3 In11 O16 76.25(10) . . ?
O3 In11 N7 125.43(11) . . ?
O10 In11 O3 100.81(10) . . ?
O10 In11 O7 72.90(10) . . ?
O10 In11 O16 80.16(10) . . ?
O10 In11 O24 174.99(11) . . ?
O10 In11 O39 83.16(11) . . ?
O10 In11 N7 108.78(12) . . ?
O16 In11 O7 134.00(9) . . ?
O16 In11 N7 152.11(11) . . ?
O24 In11 O3 75.46(10) . . ?
O24 In11 O7 108.74(10) . . ?
O24 In11 O16 95.60(10) . . ?
O24 In11 O39 98.72(11) . . ?
O24 In11 N7 76.21(12) . . ?
O39 In11 O3 153.78(10) . . ?
O39 In11 O7 131.90(10) . . ?
O39 In11 O16 78.98(10) . . ?
O39 In11 N7 76.08(12) . . ?
N7 In11 O7 73.31(11) . . ?
O4 In12 O5 168.11(11) . . ?
O4 In12 O8 102.57(10) . . ?
O4 In12 O20 78.72(11) . . ?
O4 In12 O27 76.34(10) . . ?
O4 In12 O37 81.87(11) . . ?
O4 In12 N3 111.17(12) . . ?
O5 In12 O8 76.88(10) . . ?
O5 In12 O20 89.68(11) . . ?
O5 In12 O27 114.52(10) . . ?
O5 In12 O37 93.26(10) . . ?
O5 In12 N3 77.56(12) . . ?
O8 In12 O20 76.39(9) . . ?
O8 In12 O27 74.80(10) . . ?
O8 In12 O37 152.54(11) . . ?
O8 In12 N3 126.77(11) . . ?
O20 In12 O27 136.29(10) . . ?
O20 In12 N3 148.52(11) . . ?
O37 In12 O20 78.02(11) . . ?
O37 In12 O27 131.96(11) . . ?
O37 In12 N3 74.19(12) . . ?
N3 In12 O27 74.75(11) . . ?
O4 In13 O9 99.92(10) . . ?
O4 In13 O13 75.49(10) . . ?
O4 In13 O20 77.68(11) . . ?
O4 In13 O22 171.46(11) . . ?
O4 In13 O40 83.72(12) . . ?
O4 In13 N2 111.25(12) . . ?
O9 In13 O13 73.22(9) . . ?
O9 In13 O20 75.40(9) . . ?
O9 In13 O40 154.16(11) . . ?
O9 In13 N2 125.46(11) . . ?
O20 In13 O13 133.92(9) . . ?
O20 In13 N2 152.74(11) . . ?
O22 In13 O9 75.91(10) . . ?
O22 In13 O13 109.84(11) . . ?
O22 In13 O20 93.98(11) . . ?
O22 In13 O40 96.83(12) . . ?
O22 In13 N2 77.03(12) . . ?
O40 In13 O13 131.86(11) . . ?
O40 In13 O20 80.50(10) . . ?
O40 In13 N2 75.21(12) . . ?
N2 In13 O13 72.92(11) . . ?
O2 In14 O13 76.78(10) . . ?
O2 In14 O27 75.09(9) . . ?
O2 In14 O30 156.32(10) . 2_665 ?
O2 In14 O33 141.30(10) . 2_665 ?
O4 In14 O2 98.71(10) . . ?
O4 In14 O12 173.81(12) . . ?
O4 In14 O13 78.01(10) . . ?
O4 In14 O27 72.52(10) . . ?
O4 In14 O30 90.73(11) . 2_665 ?
O4 In14 O33 97.53(11) . 2_665 ?
O12 In14 O2 77.57(10) . . ?
O12 In14 O13 96.24(11) . . ?
O12 In14 O27 110.85(11) . . ?
O12 In14 O30 90.94(11) . 2_665 ?
O12 In14 O33 88.38(11) . 2_665 ?
O13 In14 O27 135.07(9) . . ?
O30 In14 O13 84.11(10) 2_665 . ?
O30 In14 O27 128.57(10) 2_665 . ?
O30 In14 O33 57.25(11) 2_665 2_665 ?
O33 In14 O13 141.20(10) 2_665 . ?
O33 In14 O27 76.73(10) 2_665 . ?
O6 In15 O35 102.55(11) . . ?
O6 In15 N1 99.51(11) . . ?
O6 In15 Cl2 168.17(9) . . ?
O14 In15 O6 80.85(10) . . ?
O14 In15 O35 93.40(11) . . ?
O14 In15 N1 152.52(13) . . ?
O14 In15 Cl2 95.00(10) . . ?
O35 In15 Cl2 88.69(9) . . ?
O36 In15 O6 80.02(11) . . ?
O36 In15 O14 102.91(12) . . ?
O36 In15 O35 163.68(11) . . ?
O36 In15 N1 104.21(13) . . ?
O36 In15 Cl2 90.22(9) . . ?
O36 In15 O65 82.3(8) . . ?
N1 In15 O35 59.50(12) . . ?
N1 In15 Cl2 89.29(11) . . ?
O65 In15 O6 158.1(9) . . ?
O65 In15 O14 90.6(7) . . ?
O65 In15 O35 98.0(9) . . ?
O65 In15 N1 97.3(7) . . ?
In2 O2 In4 133.60(13) . . ?
In2 O2 In6 101.19(11) . . ?
In2 O2 In14 105.55(11) . . ?
In4 O2 In6 103.36(11) . . ?
In4 O2 In14 107.44(11) . . ?
In14 O2 In6 101.21(10) . . ?
In1 O3 In3 126.54(13) . . ?
In1 O3 In8 109.89(12) . . ?
In1 O3 In11 108.14(11) . . ?
In3 O3 In8 103.29(11) . . ?
In3 O3 In11 104.51(11) . . ?
In8 O3 In11 101.76(11) . . ?
In12 O4 In13 110.41(13) . . ?
In14 O4 In12 118.57(13) . . ?
In14 O4 In13 114.28(13) . . ?
In5 O5 In12 104.34(11) . . ?
C18 O5 In5 121.8(3) . . ?
C18 O5 In12 114.9(2) . . ?
In2 O6 In6 98.38(10) . . ?
In2 O6 In7 100.27(11) . . ?
In7 O6 In6 98.75(10) . . ?
In15 O6 In2 150.20(14) . . ?
In15 O6 In6 99.99(11) . . ?
In15 O6 In7 99.88(10) . . ?
In1 O7 In9 96.90(10) . . ?
In1 O7 In11 96.73(10) . . ?
In9 O7 In11 93.29(10) . . ?
C14 O7 In1 125.1(2) . . ?
C14 O7 In9 125.7(2) . . ?
C14 O7 In11 111.6(2) . . ?
In1 O8 In5 100.47(11) . . ?
In1 O8 In12 101.66(10) . . ?
In4 O8 In1 126.49(12) . . ?
In4 O8 In5 119.49(12) . . ?
In4 O8 In12 104.59(11) . . ?
In5 O8 In12 99.78(10) . . ?
In1 O9 In2 127.86(12) . . ?
In1 O9 In9 104.90(11) . . ?
In1 O9 In13 104.33(11) . . ?
In2 O9 In9 106.79(11) . . ?
In2 O9 In13 108.41(11) . . ?
In9 O9 In13 101.66(10) . . ?
In9 O10 In10 117.64(13) . . ?
In9 O10 In11 116.69(13) . . ?
In10 O10 In11 106.56(12) . . ?
In2 O11 In7 103.47(11) . . ?
In2 O11 In10 108.60(11) . . ?
In3 O11 In2 131.11(13) . . ?
In3 O11 In7 102.86(11) . . ?
In3 O11 In10 105.54(11) . . ?
In10 O11 In7 101.40(10) . . ?
In14 O12 In6 105.30(12) . . ?
C54 O12 In6 114.7(3) . . ?
C54 O12 In14 130.3(3) . . ?
In2 O13 In13 99.20(10) . . ?
In2 O13 In14 97.11(10) . . ?
In14 O13 In13 91.92(9) . . ?
C49 O13 In2 123.0(2) . . ?
C49 O13 In13 113.8(2) . . ?
C49 O13 In14 125.1(3) . . ?
In15 O14 In7 103.05(11) . . ?
C61 O14 In7 117.5(3) . . ?
C61 O14 In15 122.6(3) . . ?
In1 O15 In8 97.57(10) . . ?
In1 O15 H15 118.9 . . ?
In5 O15 In1 99.48(11) . . ?
In5 O15 In8 98.71(10) . . ?
In5 O15 H15 118.9 . . ?
In8 O15 H15 118.9 . . ?
In3 O16 In10 98.68(11) . . ?
In3 O16 In11 99.84(11) . . ?
In11 O16 In10 93.47(10) . . ?
C31 O16 In3 115.9(2) . . ?
C31 O16 In10 123.1(3) . . ?
C31 O16 In11 120.8(3) . . ?
In3 O17 In8 102.42(11) . . ?
C60 O17 In3 134.8(2) . . ?
C60 O17 In8 121.2(2) . . ?
In7 O18 In6 108.51(12) . . ?
C46 O18 In6 134.8(3) . . ?
C46 O18 In7 116.1(3) . . ?
In2 O19 In9 99.02(10) . . ?
In2 O19 In10 94.45(10) . . ?
In9 O19 In10 90.47(9) . . ?
C21 O19 In2 127.1(2) . . ?
C21 O19 In9 126.1(2) . . ?
C21 O19 In10 109.4(2) . . ?
In1 O20 In12 100.00(11) . . ?
In1 O20 In13 98.48(11) . . ?
In1 O20 H20 110.9 . . ?
In12 O20 In13 93.19(10) . . ?
In12 O20 H20 117.3 . . ?
In13 O20 H20 131.5 . . ?
C69 O20 In1 120.1(5) . . ?
C69 O20 In12 121.4(6) . . ?
C69 O20 In13 118.2(5) . . ?
C17 O21 In4 132.6(3) . . ?
In9 O22 In13 104.56(12) . . ?
C22 O22 In9 128.1(3) . . ?
C22 O22 In13 112.1(3) . . ?
In4 O23 In6 103.23(11) . . ?
C56 O23 In4 127.5(3) . . ?
C56 O23 In6 120.2(3) . . ?
In8 O24 In11 104.50(12) . . ?
C34 O24 In8 129.9(3) . . ?
C34 O24 In11 113.4(2) . . ?
C17 O25 In5 135.4(3) . . ?
In3 O26 H26 110.9 . . ?
In4 O26 In3 132.34(13) . . ?
In4 O26 H26 109.2 . . ?
In4 O27 In12 99.10(11) . . ?
In4 O27 In14 93.82(10) . . ?
In12 O27 In14 91.75(10) . . ?
C12 O27 In4 127.0(3) . . ?
C12 O27 In12 114.1(2) . . ?
C12 O27 In14 123.5(2) . . ?
In3 O28 In7 101.73(11) . . ?
C35 O28 In3 136.4(2) . . ?
C35 O28 In7 121.8(2) . . ?
In5 O29 In8 112.55(12) . . ?
C20 O29 In5 132.8(3) . . ?
C20 O29 In8 114.6(2) . . ?
C6 O30 In14 91.2(3) . 2_665 ?
C33 O31 In5 135.5(3) . . ?
C24 O32 In10 106.2(2) . . ?
C6 O33 In14 90.5(3) . 2_665 ?
In10 O34 In7 103.88(11) . . ?
C28 O34 In7 127.5(3) . . ?
C28 O34 In10 113.7(3) . . ?
C10 O35 In15 93.6(2) . . ?
In15 O36 In6 105.23(12) . . ?
C68 O36 In6 122.8(4) . . ?
C68 O36 In15 131.4(4) . . ?
C68A O36 In6 110.5(6) . . ?
C68A O36 In15 135.0(4) . . ?
C52 O37 In12 106.2(3) . . ?
C4 O38 H38 109.5 . . ?
C29 O39 In11 106.5(3) . . ?
C43 O40 In13 106.1(3) . . ?
C4 O41 In9 97.4(3) . . ?
C19 O42 H42 130.0 . . ?
C66 O43 In8 118.9(3) . . ?
C3 N1 In15 146.8(3) . . ?
C3 N1 C10 121.1(4) . . ?
C10 N1 In15 92.0(3) . . ?
C16 N2 In13 108.0(3) . . ?
C26 N2 In13 105.3(3) . . ?
C26 N2 C16 110.6(4) . . ?
C26 N2 C32 112.5(4) . . ?
C32 N2 In13 110.7(3) . . ?
C32 N2 C16 109.6(3) . . ?
C11 N3 In12 105.0(3) . . ?
C11 N3 C58 110.6(3) . . ?
C13 N3 In12 108.9(2) . . ?
C13 N3 C11 112.1(4) . . ?
C13 N3 C58 109.7(3) . . ?
C58 N3 In12 110.4(3) . . ?
C25 N4 In10 107.6(3) . . ?
C41 N4 In10 106.3(2) . . ?
C41 N4 C25 109.9(3) . . ?
C41 N4 C53 111.3(3) . . ?
C53 N4 In10 111.0(2) . . ?
C53 N4 C25 110.7(3) . . ?
C50 O44 H44 126.3 . . ?
C27 N5 In8 106.2(2) . . ?
C27 N5 C44 112.5(3) . . ?
C27 N5 C48 112.4(4) . . ?
C44 N5 In8 108.3(3) . . ?
C48 N5 In8 106.5(2) . . ?
C48 N5 C44 110.7(3) . . ?
C7 N6 C19 123.0(4) . . ?
C33 O45 H45 108.6 . . ?
C36 N7 In11 107.2(3) . . ?
C36 N7 C57 110.6(3) . . ?
C55 N7 In11 106.4(3) . . ?
C55 N7 C36 110.5(3) . . ?
C55 N7 C57 112.2(4) . . ?
C57 N7 In11 109.8(3) . . ?
C45 N8 In7 106.8(3) . . ?
C47 N8 In7 108.1(3) . . ?
C47 N8 C45 112.9(4) . . ?
C47 N8 C63 110.9(4) . . ?
C63 N8 In7 106.3(2) . . ?
C63 N8 C45 111.4(4) . . ?
C37 N9 In6 107.4(3) . . ?
C37 N9 C38 111.0(4) . . ?
C37 N9 C65 111.2(4) . . ?
C38 N9 In6 107.8(3) . . ?
C38 N9 C65 113.7(4) . . ?
C65 N9 In6 105.4(3) . . ?
C8 N10 C50 122.6(4) . . ?
C67 O46 H46 105.2 . . ?
C67 N11 C59 123.7(4) . . ?
C3 C1 C6 120.5(4) . . ?
C3 C1 C42 117.8(4) . . ?
C42 C1 C6 121.7(4) . . ?
N1 C3 C1 122.3(4) . . ?
N1 C3 H3 118.9 . . ?
C1 C3 H3 118.9 . . ?
O38 C4 O41 120.7(4) . . ?
O38 C4 C23 121.7(4) . . ?
O41 C4 C23 117.5(4) . . ?
C7 C5 C9 118.2(4) . . ?
C7 C5 C17 121.6(4) . . ?
C9 C5 C17 120.2(4) . . ?
O30 C6 In14 60.1(2) . 2_665 ?
O30 C6 O33 120.3(4) . . ?
O30 C6 C1 119.0(4) . . ?
O33 C6 In14 60.7(2) . 2_665 ?
O33 C6 C1 120.6(4) . . ?
C1 C6 In14 171.0(3) . 2_665 ?
N6 C7 C5 120.8(4) . . ?
N6 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
N10 C8 H8 119.1 . . ?
N10 C8 C23 121.7(4) . . ?
C23 C8 H8 119.1 . . ?
C5 C9 H9 119.6 . . ?
C15 C9 C5 120.9(4) . . ?
C15 C9 H9 119.6 . . ?
O35 C10 N1 114.9(4) . . ?
O35 C10 C40 124.9(4) . . ?
N1 C10 C40 120.2(4) . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
N3 C11 C18 111.2(4) . . ?
H11A C11 H11B 108.0 . . ?
C18 C11 H11A 109.4 . . ?
C18 C11 H11B 109.4 . . ?
O27 C12 H12A 109.5 . . ?
O27 C12 H12B 109.5 . . ?
O27 C12 C13 110.7(4) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N3 C13 C12 113.1(3) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O7 C14 H14A 109.6 . . ?
O7 C14 H14B 109.6 . . ?
O7 C14 C57 110.3(3) . . ?
H14A C14 H14B 108.1 . . ?
C57 C14 H14A 109.6 . . ?
C57 C14 H14B 109.6 . . ?
C9 C15 H15A 119.5 . . ?
C9 C15 C19 121.0(4) . . ?
C19 C15 H15A 119.5 . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C43 C16 N2 110.0(4) . . ?
C43 C16 H16A 109.7 . . ?
C43 C16 H16B 109.7 . . ?
O21 C17 O25 126.2(4) . . ?
O21 C17 C5 117.8(4) . . ?
O25 C17 C5 115.9(4) . . ?
O5 C18 C11 110.5(3) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O42 C19 N6 118.1(4) . . ?
O42 C19 C15 125.7(4) . . ?
N6 C19 C15 116.2(4) . . ?
O29 C20 H20A 109.9 . . ?
O29 C20 H20B 109.9 . . ?
O29 C20 C27 108.8(3) . . ?
H20A C20 H20B 108.3 . . ?
C27 C20 H20A 109.9 . . ?
C27 C20 H20B 109.9 . . ?
O19 C21 H21A 109.5 . . ?
O19 C21 H21B 109.5 . . ?
O19 C21 C53 110.9(3) . . ?
H21A C21 H21B 108.1 . . ?
C53 C21 H21A 109.5 . . ?
C53 C21 H21B 109.5 . . ?
O22 C22 H22A 109.8 . . ?
O22 C22 H22B 109.8 . . ?
O22 C22 C26 109.6(4) . . ?
H22A C22 H22B 108.2 . . ?
C26 C22 H22A 109.8 . . ?
C26 C22 H22B 109.8 . . ?
C8 C23 C4 121.4(4) . . ?
C8 C23 C30 117.4(4) . . ?
C30 C23 C4 121.2(4) . . ?
O32 C24 H24A 109.9 . . ?
O32 C24 H24B 109.9 . . ?
O32 C24 C25 108.7(4) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
N4 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
C24 C25 N4 111.3(4) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N2 C26 C22 109.7(4) . . ?
N2 C26 H26A 109.7 . . ?
N2 C26 H26B 109.7 . . ?
C22 C26 H26A 109.7 . . ?
C22 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N5 C27 C20 114.7(3) . . ?
N5 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
C20 C27 H27A 108.6 . . ?
C20 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
O34 C28 H28A 109.7 . . ?
O34 C28 H28B 109.7 . . ?
O34 C28 C41 109.9(3) . . ?
H28A C28 H28B 108.2 . . ?
C41 C28 H28A 109.7 . . ?
C41 C28 H28B 109.7 . . ?
O39 C29 H29A 110.1 . . ?
O39 C29 H29B 110.1 . . ?
O39 C29 C36 107.9(4) . . ?
H29A C29 H29B 108.4 . . ?
C36 C29 H29A 110.1 . . ?
C36 C29 H29B 110.1 . . ?
C23 C30 H30 119.6 . . ?
C64 C30 C23 120.7(4) . . ?
C64 C30 H30 119.6 . . ?
O16 C31 H31A 109.5 . . ?
O16 C31 H31B 109.5 . . ?
O16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 108.8 . . ?
N2 C32 H32B 108.8 . . ?
N2 C32 C49 113.6(4) . . ?
H32A C32 H32B 107.7 . . ?
C49 C32 H32A 108.8 . . ?
C49 C32 H32B 108.8 . . ?
O31 C33 C39 113.4(4) . . ?
O45 C33 O31 127.1(5) . . ?
O45 C33 C39 119.5(4) . . ?
O24 C34 H34A 110.0 . . ?
O24 C34 H34B 110.0 . . ?
O24 C34 C55 108.4(3) . . ?
H34A C34 H34B 108.4 . . ?
C55 C34 H34A 110.0 . . ?
C55 C34 H34B 110.0 . . ?
O28 C35 H35A 110.0 . . ?
O28 C35 H35B 110.0 . . ?
O28 C35 C47 108.4(3) . . ?
H35A C35 H35B 108.4 . . ?
C47 C35 H35A 110.0 . . ?
C47 C35 H35B 110.0 . . ?
N7 C36 C29 110.9(3) . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N9 C37 H37A 109.3 . . ?
N9 C37 H37B 109.3 . . ?
N9 C37 C56 111.7(4) . . ?
H37A C37 H37B 107.9 . . ?
C56 C37 H37A 109.3 . . ?
C56 C37 H37B 109.3 . . ?
N9 C38 H38A 108.4 . . ?
N9 C38 H38B 108.4 . . ?
N9 C38 H38C 108.6 . . ?
N9 C38 H38D 108.6 . . ?
H38A C38 H38B 107.5 . . ?
H38C C38 H38D 107.6 . . ?
C68 C38 N9 115.3(5) . . ?
C68 C38 H38A 108.4 . . ?
C68 C38 H38B 108.4 . . ?
C68A C38 N9 114.6(6) . . ?
C68A C38 H38C 108.6 . . ?
C68A C38 H38D 108.6 . . ?
C51 C39 C33 120.5(4) . . ?
C59 C39 C33 122.8(4) . . ?
C59 C39 C51 116.7(4) . . ?
C42 C40 C10 117.1(4) . . ?
N4 C41 C28 109.5(4) . . ?
N4 C41 H41A 109.8 . . ?
N4 C41 H41B 109.8 . . ?
C28 C41 H41A 109.8 . . ?
C28 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C40 C42 C1 121.4(4) . . ?
O40 C43 C16 109.1(4) . . ?
O40 C43 H43A 109.9 . . ?
O40 C43 H43B 109.9 . . ?
C16 C43 H43A 109.9 . . ?
C16 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 C66 110.8(4) . . ?
H44A C44 H44B 108.1 . . ?
C66 C44 H44A 109.5 . . ?
C66 C44 H44B 109.5 . . ?
N8 C45 H45A 108.8 . . ?
N8 C45 H45B 108.8 . . ?
N8 C45 C46 113.9(4) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
O18 C46 C45 111.4(4) . . ?
O18 C46 H46A 109.4 . . ?
O18 C46 H46B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N8 C47 C35 110.8(4) . . ?
N8 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N5 C48 H48A 109.4 . . ?
N5 C48 H48B 109.4 . . ?
N5 C48 C60 111.3(3) . . ?
H48A C48 H48B 108.0 . . ?
C60 C48 H48A 109.4 . . ?
C60 C48 H48B 109.4 . . ?
O13 C49 C32 110.2(3) . . ?
O13 C49 H49A 109.6 . . ?
O13 C49 H49B 109.6 . . ?
C32 C49 H49A 109.6 . . ?
C32 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O44 C50 N10 119.7(5) . . ?
O44 C50 C64 123.9(5) . . ?
N10 C50 C64 116.4(4) . . ?
C39 C51 H51 118.9 . . ?
C62 C51 C39 122.2(5) . . ?
C62 C51 H51 118.9 . . ?
O37 C52 H52A 110.2 . . ?
O37 C52 H52B 110.2 . . ?
O37 C52 C58 107.6(4) . . ?
H52A C52 H52B 108.5 . . ?
C58 C52 H52A 110.2 . . ?
C58 C52 H52B 110.2 . . ?
N4 C53 C21 113.1(4) . . ?
N4 C53 H53A 109.0 . . ?
N4 C53 H53B 109.0 . . ?
C21 C53 H53A 109.0 . . ?
C21 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
O12 C54 H54A 109.7 . . ?
O12 C54 H54B 109.7 . . ?
O12 C54 C65 110.0(4) . . ?
H54A C54 H54B 108.2 . . ?
C65 C54 H54A 109.7 . . ?
C65 C54 H54B 109.7 . . ?
N7 C55 C34 110.5(4) . . ?
N7 C55 H55A 109.5 . . ?
N7 C55 H55B 109.5 . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O23 C56 C37 109.7(4) . . ?
O23 C56 H56A 109.7 . . ?
O23 C56 H56B 109.7 . . ?
C37 C56 H56A 109.7 . . ?
C37 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N7 C57 C14 112.9(4) . . ?
N7 C57 H57A 109.0 . . ?
N7 C57 H57B 109.0 . . ?
C14 C57 H57A 109.0 . . ?
C14 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
N3 C58 C52 110.2(4) . . ?
N3 C58 H58A 109.6 . . ?
N3 C58 H58B 109.6 . . ?
C52 C58 H58A 109.6 . . ?
C52 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
N11 C59 H59 119.5 . . ?
C39 C59 N11 121.0(5) . . ?
C39 C59 H59 119.5 . . ?
O17 C60 C48 108.4(3) . . ?
O17 C60 H60A 110.0 . . ?
O17 C60 H60B 110.0 . . ?
C48 C60 H60A 110.0 . . ?
C48 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O14 C61 H61A 109.5 . . ?
O14 C61 H61B 109.5 . . ?
O14 C61 C63 110.7(4) . . ?
H61A C61 H61B 108.1 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
C51 C62 H62 119.8 . . ?
C51 C62 C67 120.4(5) . . ?
C67 C62 H62 119.8 . . ?
N8 C63 C61 111.2(4) . . ?
N8 C63 H63A 109.4 . . ?
N8 C63 H63B 109.4 . . ?
C61 C63 H63A 109.4 . . ?
C61 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C30 C64 C50 121.1(5) . . ?
C30 C64 H64 119.4 . . ?
C50 C64 H64 119.4 . . ?
N9 C65 C54 112.3(4) . . ?
N9 C65 H65A 109.2 . . ?
N9 C65 H65B 109.2 . . ?
C54 C65 H65A 109.2 . . ?
C54 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
O43 C66 C44 107.5(4) . . ?
O43 C66 H66A 110.2 . . ?
O43 C66 H66B 110.2 . . ?
C44 C66 H66A 110.2 . . ?
C44 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
O46 C67 N11 118.5(5) . . ?
O46 C67 C62 125.6(5) . . ?
N11 C67 C62 115.9(5) . . ?
O36 C68 C38 109.7(6) . . ?
O36 C68 H68A 109.7 . . ?
O36 C68 H68B 109.7 . . ?
C38 C68 H68A 109.7 . . ?
C38 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
O20 C69 H69A 109.5 . . ?
O20 C69 H69B 109.5 . . ?
O20 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H47C O47 H47D 104.5 . . ?
O36 C68A C38 116.0(8) . . ?
O36 C68A H68C 108.3 . . ?
O36 C68A H68D 108.3 . . ?
C38 C68A H68C 108.3 . . ?
C38 C68A H68D 108.3 . . ?
H68C C68A H68D 107.4 . . ?
O49 N48 O1 125.7(18) . . ?
O49 N48 O65 116.1(17) . . ?
O1 N48 O65 118.0(16) . . ?
N48 O65 In15 138.1(15) . . ?

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
In1 O7 C14 C57 150.0(3) . . . . ?
In2 O13 C49 C32 -151.3(3) . . . . ?
In2 O19 C21 C53 -145.4(3) . . . . ?
In3 O17 C60 C48 174.9(3) . . . . ?
In3 O28 C35 C47 -165.4(3) . . . . ?
In4 O21 C17 O25 -12.1(6) . . . . ?
In4 O21 C17 C5 168.0(3) . . . . ?
In4 O23 C56 C37 167.7(3) . . . . ?
In4 O27 C12 C13 152.6(3) . . . . ?
In5 O5 C18 C11 -94.9(4) . . . . ?
In5 O25 C17 O21 -23.0(7) . . . . ?
In5 O25 C17 C5 156.9(3) . . . . ?
In5 O29 C20 C27 -128.7(3) . . . . ?
In5 O31 C33 O45 -30.5(8) . . . . ?
In5 O31 C33 C39 150.8(3) . . . . ?
In6 O12 C54 C65 42.5(5) . . . . ?
In6 O18 C46 C45 130.7(4) . . . . ?
In6 O23 C56 C37 26.5(5) . . . . ?
In6 O36 C68 C38 -20.3(11) . . . . ?
In6 O36 C68A C38 50.1(15) . . . . ?
In6 N9 C37 C56 42.3(4) . . . . ?
In6 N9 C38 C68 -36.3(7) . . . . ?
In6 N9 C38 C68A 0.4(10) . . . . ?
In6 N9 C65 C54 34.9(4) . . . . ?
In7 O14 C61 C63 -28.6(5) . . . . ?
In7 O18 C46 C45 -39.5(5) . . . . ?
In7 O28 C35 C47 17.1(5) . . . . ?
In7 O34 C28 C41 89.9(4) . . . . ?
In7 N8 C45 C46 -25.2(4) . . . . ?
In7 N8 C47 C35 49.4(4) . . . . ?
In7 N8 C63 C61 -44.1(4) . . . . ?
In8 O17 C60 C48 -22.1(5) . . . . ?
In8 O24 C34 C55 -90.4(4) . . . . ?
In8 O29 C20 C27 47.3(4) . . . . ?
In8 O43 C66 C44 32.6(5) . . . . ?
In8 N5 C27 C20 22.4(4) . . . . ?
In8 N5 C44 C66 45.3(4) . . . . ?
In8 N5 C48 C60 -47.2(4) . . . . ?
In9 O7 C14 C57 -76.8(4) . . . . ?
In9 O19 C21 C53 71.8(4) . . . . ?
In9 O22 C22 C26 84.6(4) . . . . ?
In9 O41 C4 O38 3.4(4) . . . . ?
In9 O41 C4 C23 -173.6(3) . . . . ?
In10 O19 C21 C53 -33.7(4) . . . . ?
In10 O32 C24 C25 -57.6(4) . . . . ?
In10 O34 C28 C41 -42.0(4) . . . . ?
In10 N4 C25 C24 -27.1(4) . . . . ?
In10 N4 C41 C28 -38.9(4) . . . . ?
In10 N4 C53 C21 -47.5(4) . . . . ?
In11 O7 C14 C57 34.3(4) . . . . ?
In11 O24 C34 C55 45.3(4) . . . . ?
In11 O39 C29 C36 59.4(4) . . . . ?
In11 N7 C36 C29 25.3(4) . . . . ?
In11 N7 C55 C34 38.6(4) . . . . ?
In11 N7 C57 C14 44.5(4) . . . . ?
In12 O5 C18 C11 32.6(4) . . . . ?
In12 O27 C12 C13 29.0(4) . . . . ?
In12 O37 C52 C58 58.7(4) . . . . ?
In12 N3 C11 C18 42.6(4) . . . . ?
In12 N3 C13 C12 42.7(4) . . . . ?
In12 N3 C58 C52 26.7(5) . . . . ?
In13 O13 C49 C32 -31.7(4) . . . . ?
In13 O22 C22 C26 -46.9(4) . . . . ?
In13 O40 C43 C16 -60.9(4) . . . . ?
In13 N2 C16 C43 -23.0(5) . . . . ?
In13 N2 C26 C22 -38.7(4) . . . . ?
In13 N2 C32 C49 -41.8(4) . . . . ?
In14 O12 C54 C65 -97.9(4) . . . . ?
In14 O13 C49 C32 79.1(4) . . . . ?
In14 O27 C12 C13 -80.6(4) . . . . ?
In14 O30 C6 O33 8.3(4) 2_665 . . . ?
In14 O30 C6 C1 -169.7(3) 2_665 . . . ?
In14 O33 C6 O30 -8.2(4) 2_665 . . . ?
In14 O33 C6 C1 169.7(4) 2_665 . . . ?
In15 O14 C61 C63 -158.0(3) . . . . ?
In15 O35 C10 N1 1.9(4) . . . . ?
In15 O35 C10 C40 -178.3(4) . . . . ?
In15 O36 C68 C38 170.1(4) . . . . ?
In15 O36 C68A C38 -169.4(6) . . . . ?
In15 N1 C3 C1 -177.0(4) . . . . ?
In15 N1 C10 O35 -1.9(4) . . . . ?
In15 N1 C10 C40 178.3(4) . . . . ?
O7 C14 C57 N7 -54.2(5) . . . . ?
O12 C54 C65 N9 -52.7(5) . . . . ?
O14 C61 C63 N8 49.5(5) . . . . ?
O19 C21 C53 N4 55.9(5) . . . . ?
O22 C22 C26 N2 58.5(5) . . . . ?
O24 C34 C55 N7 -56.8(5) . . . . ?
O27 C12 C13 N3 -48.8(5) . . . . ?
O28 C35 C47 N8 -44.0(5) . . . . ?
O29 C20 C27 N5 -45.8(5) . . . . ?
O31 C33 C39 C51 -13.9(6) . . . . ?
O31 C33 C39 C59 164.3(4) . . . . ?
O32 C24 C25 N4 58.3(5) . . . . ?
O34 C28 C41 N4 55.0(5) . . . . ?
O35 C10 C40 C42 179.6(4) . . . . ?
O37 C52 C58 N3 -58.2(5) . . . . ?
O38 C4 C23 C8 -3.8(7) . . . . ?
O38 C4 C23 C30 177.9(4) . . . . ?
O39 C29 C36 N7 -57.9(5) . . . . ?
O41 C4 C23 C8 173.2(4) . . . . ?
O41 C4 C23 C30 -5.1(7) . . . . ?
N1 C10 C40 C42 -0.6(7) . . . . ?
N2 C16 C43 O40 56.8(5) . . . . ?
N2 C32 C49 O13 49.8(5) . . . . ?
N3 C11 C18 O5 -51.8(5) . . . . ?
O44 C50 C64 C30 -179.3(6) . . . . ?
N5 C44 C66 O43 -51.3(5) . . . . ?
N5 C48 C60 O17 46.5(5) . . . . ?
O45 C33 C39 C51 167.3(5) . . . . ?
O45 C33 C39 C59 -14.5(7) . . . . ?
N8 C45 C46 O18 43.1(5) . . . . ?
N9 C37 C56 O23 -46.2(6) . . . . ?
N9 C38 C68 O36 37.8(11) . . . . ?
N9 C38 C68A O36 -32.4(17) . . . . ?
N10 C8 C23 C4 -177.0(4) . . . . ?
N10 C8 C23 C30 1.3(7) . . . . ?
N10 C50 C64 C30 -0.7(8) . . . . ?
C3 N1 C10 O35 179.6(4) . . . . ?
C3 N1 C10 C40 -0.2(6) . . . . ?
C3 C1 C6 O30 4.6(6) . . . . ?
C3 C1 C6 O33 -173.3(4) . . . . ?
C3 C1 C42 C40 -1.3(7) . . . . ?
C4 C23 C30 C64 178.1(5) . . . . ?
C5 C9 C15 C19 -1.9(7) . . . . ?
C6 C1 C3 N1 -179.5(4) . . . . ?
C6 C1 C42 C40 178.6(5) . . . . ?
C7 N6 C19 O42 -180.0(4) . . . . ?
C7 N6 C19 C15 -0.6(6) . . . . ?
C7 C5 C9 C15 1.0(6) . . . . ?
C7 C5 C17 O21 -14.5(6) . . . . ?
C7 C5 C17 O25 165.6(4) . . . . ?
C8 N10 C50 O44 -179.5(5) . . . . ?
C8 N10 C50 C64 1.9(7) . . . . ?
C8 C23 C30 C64 -0.2(8) . . . . ?
C9 C5 C7 N6 0.0(6) . . . . ?
C9 C5 C17 O21 165.0(4) . . . . ?
C9 C5 C17 O25 -14.9(6) . . . . ?
C9 C15 C19 O42 -179.1(4) . . . . ?
C9 C15 C19 N6 1.7(6) . . . . ?
C10 N1 C3 C1 0.3(6) . . . . ?
C10 C40 C42 C1 1.4(7) . . . . ?
C11 N3 C13 C12 -73.1(5) . . . . ?
C11 N3 C58 C52 142.5(4) . . . . ?
C13 N3 C11 C18 160.8(3) . . . . ?
C13 N3 C58 C52 -93.3(5) . . . . ?
C16 N2 C26 C22 77.7(4) . . . . ?
C16 N2 C32 C49 -160.8(4) . . . . ?
C17 C5 C7 N6 179.5(4) . . . . ?
C17 C5 C9 C15 -178.5(4) . . . . ?
C19 N6 C7 C5 -0.2(6) . . . . ?
C23 C30 C64 C50 0.0(9) . . . . ?
C25 N4 C41 C28 77.1(4) . . . . ?
C25 N4 C53 C21 -166.8(4) . . . . ?
C26 N2 C16 C43 -137.8(4) . . . . ?
C26 N2 C32 C49 75.8(5) . . . . ?
C27 N5 C44 C66 -71.6(5) . . . . ?
C27 N5 C48 C60 68.7(5) . . . . ?
C32 N2 C16 C43 97.6(5) . . . . ?
C32 N2 C26 C22 -159.4(3) . . . . ?
C33 C39 C51 C62 -179.4(4) . . . . ?
C33 C39 C59 N11 -177.8(4) . . . . ?
C36 N7 C55 C34 -77.3(4) . . . . ?
C36 N7 C57 C14 162.6(4) . . . . ?
C37 N9 C38 C68 -153.7(7) . . . . ?
C37 N9 C38 C68A -117.0(10) . . . . ?
C37 N9 C65 C54 150.9(4) . . . . ?
C38 N9 C37 C56 159.9(4) . . . . ?
C38 N9 C65 C54 -82.9(5) . . . . ?
C39 C51 C62 C67 -3.1(8) . . . . ?
C41 N4 C25 C24 -142.3(4) . . . . ?
C41 N4 C53 C21 70.7(4) . . . . ?
C42 C1 C3 N1 0.5(6) . . . . ?
C42 C1 C6 O30 -175.3(4) . . . . ?
C42 C1 C6 O33 6.7(7) . . . . ?
C44 N5 C27 C20 140.6(4) . . . . ?
C44 N5 C48 C60 -164.6(4) . . . . ?
C45 N8 C47 C35 -68.6(5) . . . . ?
C45 N8 C63 C61 71.9(5) . . . . ?
C47 N8 C45 C46 93.6(5) . . . . ?
C47 N8 C63 C61 -161.4(4) . . . . ?
C48 N5 C27 C20 -93.7(4) . . . . ?
C48 N5 C44 C66 161.7(4) . . . . ?
C50 N10 C8 C23 -2.2(7) . . . . ?
C51 C39 C59 N11 0.5(7) . . . . ?
C51 C62 C67 O46 -179.2(6) . . . . ?
C51 C62 C67 N11 1.0(8) . . . . ?
C53 N4 C25 C24 94.4(4) . . . . ?
C53 N4 C41 C28 -159.9(3) . . . . ?
C55 N7 C36 C29 140.7(4) . . . . ?
C55 N7 C57 C14 -73.5(4) . . . . ?
C57 N7 C36 C29 -94.4(4) . . . . ?
C57 N7 C55 C34 158.7(4) . . . . ?
C58 N3 C11 C18 -76.5(4) . . . . ?
C58 N3 C13 C12 163.6(4) . . . . ?
C59 N11 C67 O46 -178.1(5) . . . . ?
C59 N11 C67 C62 1.7(8) . . . . ?
C59 C39 C51 C62 2.3(7) . . . . ?
C63 N8 C45 C46 -140.8(4) . . . . ?
C63 N8 C47 C35 165.5(4) . . . . ?
C65 N9 C37 C56 -72.5(5) . . . . ?
C65 N9 C38 C68 80.1(7) . . . . ?
C65 N9 C38 C68A 116.8(10) . . . . ?
C67 N11 C59 C39 -2.6(8) . . . . ?
O49 N48 O65 In15 -8(5) . . . . ?
O1 N48 O65 In15 167(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1237 electrons were 
found in a volume of 2931Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[CH4O], 10.8[C6H15NO3] per Asymmetric Unit 
which account for 1246 electrons 
per unit cell.
;
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 -0.095 -0.081 -0.213 2931.2 1236.8 '20 MeOH,10.8 C6H15NO3'

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOC-39_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pw2vj
_database_code_depnum_ccdc_archive 'CCDC 2498688'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84.95 H115.9 F6 In15 N7 O45, C7 H5 F O2, 1.05(H2 O), 3[CH4O], 5[CH4O]'
_chemical_formula_sum            'C99.95 H155 F7 In15 N7 O56.05'
_chemical_formula_weight         4206.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3911(2)
_cell_length_b                   17.1544(2)
_cell_length_c                   26.9239(3)
_cell_angle_alpha                105.2860(10)
_cell_angle_beta                 96.3120(10)
_cell_angle_gamma                103.5060(10)
_cell_volume                     6555.04(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    76001
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.9190
_cell_measurement_theta_min      1.8050
_cell_oxdiff_angle_alpha         105.2857(9)
_cell_oxdiff_angle_beta          96.3120(8)
_cell_oxdiff_angle_gamma         103.5060(9)
_cell_oxdiff_length_a            15.39109(15)
_cell_oxdiff_length_b            17.15439(18)
_cell_oxdiff_length_c            26.9239(3)
_cell_oxdiff_measurement_reflns_used 76001
_cell_oxdiff_volume              6555.04(11)
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4100
_exptl_crystal_size_max          0.0165
_exptl_crystal_size_mid          0.01554
_exptl_crystal_size_min          0.0143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            147095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  62.00   0.50    2.21    --   -5.79   0.00 120.00  282
  2  ω    -79.00  62.00   0.50    2.21    --   -5.79   0.00 120.00  282
  3  ω    -20.00  68.00   0.50    2.21    --   -5.79  38.00 -30.00  176
  4  ω     -9.00  40.00   0.50    2.21    --    6.02 -99.00 -30.00   98
  5  ω    -79.00   9.00   0.50    2.21    --   -5.79 -38.00  30.00  176
  6  ω    -79.00  10.00   0.50    2.21    --   -5.79 -57.00 150.00  178
  7  ω    -18.00  28.00   0.50    2.21    --   -5.79 -99.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0395612000
_diffrn_orient_matrix_UB_12      -0.0344128000
_diffrn_orient_matrix_UB_13      -0.0069258000
_diffrn_orient_matrix_UB_21      0.0076335000
_diffrn_orient_matrix_UB_22      -0.0114437000
_diffrn_orient_matrix_UB_23      -0.0261215000
_diffrn_orient_matrix_UB_31      0.0264711000
_diffrn_orient_matrix_UB_32      -0.0259053000
_diffrn_orient_matrix_UB_33      0.0064330000
_diffrn_oxdiff_digest_hkl        
;
012439abf12fcdf27b707f750e0e5d44d58700
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25892
_reflns_number_total             33896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1848
_refine_ls_number_reflns         33896
_refine_ls_number_restraints     1374
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+26.8738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O35-C67A = O47B-C67B = O35-C67A
 1.2 with sigma of 0.02
 O44A-C24A = O38A-C16A
 1.25 with sigma of 0.02
 O31A-C16A = O45A-C24A = O47A-C67A = O35A-C67B
 1.3 with sigma of 0.02
 O32-C73A = O23-C75A = O14-C5A
 1.35 with sigma of 0.02
 F7A-C22A = F5A-C83A
 1.38 with sigma of 0.02
 F4A-C80A = C91A-F6A
 1.4 with sigma of 0.02
 N7-C18A = N7-C74A = N7-C81A
 1.45 with sigma of 0.02
 C58A-C24A = C67A-C49A = C88A-C27 = C46A-C16A = C74A-C73A = C81A-C75A = C5A-C18A
 1.5 with sigma of 0.02
 C85A-C67A \\sim C82A-C67A
 with sigma of 0.02
 F4A-C94A \\sim F4A-C78A
 with sigma of 0.02
2. Restrained planarity
 F7A, C24A, O44A, O45A, C58A, C23A, C59A, C61A, C60A, C22A
 with sigma of 0.1
 F5A, O31A, C16A, O38A, C46A, C62A, C71A, C77A, C86A, C83A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O31 \\sim O38 \\sim C16 \\sim F5 \\sim C46 \\sim C62 \\sim C71 \\sim C77 \\sim
C83 \\sim C86 \\sim O31A \\sim O38A \\sim C16A \\sim F5A \\sim C46A \\sim C62A
\\sim C71A \\sim C77A \\sim C83A \\sim C86A: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O45 \\sim O45A \\sim C24 \\sim C24A \\sim O44 \\sim O44A \\sim C58 \\sim C59
\\sim C60 \\sim C22 \\sim C61 \\sim C23 \\sim F7 \\sim C58A \\sim C23A \\sim
C59A \\sim C60A \\sim C61A \\sim C22A \\sim F7A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
O35 \\sim C49A \\sim C85A \\sim C78A \\sim C80A \\sim C94A \\sim C82A \\sim
O47A \\sim C67A \\sim O35A \\sim F4B \\sim C49B \\sim C85B \\sim C78B \\sim
C80B \\sim C94B \\sim C82B \\sim O47B \\sim C67B \\sim F4A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N7 \\sim C5 \\sim C18 \\sim C73 \\sim C74 \\sim C75 \\sim C81 \\sim C73A \\sim
C74A \\sim C81A \\sim C75A \\sim C5A \\sim C18A \\sim O14 \\sim O32 \\sim O23:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
F6 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C1 \\sim F6A \\sim
C87A \\sim C89A \\sim C90A \\sim C91A \\sim C1A \\sim C88A \\sim C27: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F6A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=
 Sof(H90A)=Sof(C91A)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(F6)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=
 Sof(C91)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(C73A)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(C81A)=
 Sof(H81C)=Sof(H81D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(C74)=Sof(H73C)=Sof(H73D)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=FVAR(2)
 Sof(O31A)=Sof(O38A)=Sof(C16A)=Sof(F5A)=Sof(C46A)=Sof(C71A)=Sof(H71A)=
 Sof(C86A)=Sof(H86A)=Sof(C83A)=Sof(C77A)=Sof(H77A)=Sof(C62A)=Sof(H62A)=1-FVAR(3)
 Sof(O31)=Sof(O38)=Sof(C16)=Sof(F5)=Sof(C46)=Sof(C62)=Sof(H62)=Sof(C71)=
 Sof(H71)=Sof(C77)=Sof(H77)=Sof(C83)=Sof(C86)=Sof(H86)=FVAR(3)
 Sof(C24A)=Sof(O44A)=Sof(O45A)=Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
 Sof(H60A)=Sof(C22A)=Sof(C61A)=Sof(H61A)=Sof(C23A)=Sof(H23A)=Sof(F7A)=1-FVAR(4)
 Sof(O44)=Sof(O45)=Sof(C24)=Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=
 Sof(C22)=Sof(C61)=Sof(H61)=Sof(C23)=Sof(H23)=Sof(F7)=FVAR(4)
 Sof(O35A)=Sof(H35C)=Sof(F4B)=Sof(C49B)=Sof(C85B)=Sof(H85B)=Sof(C78B)=
 Sof(H78B)=Sof(C80B)=Sof(C94B)=Sof(H94B)=Sof(C82B)=Sof(H82B)=Sof(O47B)=
 Sof(C67B)=1-FVAR(5)
 Sof(O35)=Sof(F4A)=Sof(C49A)=Sof(C85A)=Sof(H85A)=Sof(C78A)=Sof(H78A)=Sof(C80A)=
 Sof(C94A)=Sof(H94A)=Sof(C82A)=Sof(H82A)=Sof(O47A)=Sof(H47C)=Sof(C67A)=FVAR(5)
 Fixed Sof: H19(0.55) H21(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5)
 C57(0.45) H57A(0.45) H57B(0.45) H57C(0.45) O93(0.55) H93A(0.55) H93B(0.55)
 O95(0.5) H95A(0.5) H95B(0.5)
 Fixed X: O35(0.12251) C5A(0.562428)
5.a Riding coordinates:
 O19(H19), O21(H21), O93(H93A,H93B), O95(H95A,H95B)
5.b Ternary CH refined with riding coordinates:
 O22(H22)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C26(H26A,H26B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C47(H47A,H47B), C50(H50A,H50B), C52(H52A,H52B), C53(H53A,
 H53B), C55(H55A,H55B), C56(H56A,H56B), C63(H63A,H63B), C69(H69A,H69B),
 C73(H73A,H73B), C74(H73C,H73D), C75(H75A,H75B), C81(H81A,H81B), C73A(H73E,
 H73F), C74A(H74A,H74B), C81A(H81C,H81D), C75A(H75C,H75D), C5A(H5AA,H5AB),
 C18A(H18C,H18D)
5.d Aromatic/amide H refined with riding coordinates:
 O10(H10), C3(H3), C25(H25), C36(H36), C48(H48), C51(H51), C54(H54), C59(H59),
 C60(H60), C61(H61), C23(H23), C62(H62), C64(H64), C66(H66), C68(H68), C71(H71),
  C72(H72), C76(H76), C77(H77), C84(H84), C86(H86), C87(H87), C89(H89),
 C90(H90), C1(H1), C87A(H87A), C89A(H89A), C90A(H90A), C1A(H1A), C85A(H85A),
 C78A(H78A), C94A(H94A), C82A(H82A), C71A(H71A), C86A(H86A), C77A(H77A),
 C62A(H62A), C59A(H59A), C60A(H60A), C61A(H61A), C23A(H23A), C85B(H85B),
 C78B(H78B), C94B(H94B), C82B(H82B)
5.e Fitted hexagon refined as free rotating group:
 C58(C59,C60,C22,C61,C23), C87(C88,C89,C90,C91,C1), C87A(C88A,C89A,C90A,C91A,
 C1A), C49A(C85A,C78A,C80A,C94A,C82A), C46A(C71A,C86A,C83A,C77A,C62A),
 C58A(C59A,C60A,C22A,C61A,C23A), C49B(C85B,C78B,C80B,C94B,C82B)
5.f Tetrahedral OH refined with riding coordinates:
 O43(H43), O46(H46), O47A(H47C), O35A(H35C)
5.g Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In1 In 0.41163(2) 0.76691(2) 0.22444(2) 0.01874(6) Uani 1 1 d . . . . .
In2 In 0.56699(2) 0.65709(2) 0.19321(2) 0.01708(6) Uani 1 1 d . . . . .
In3 In 0.53920(2) 0.46325(2) 0.24110(2) 0.01852(6) Uani 1 1 d . . . . .
In4 In 0.37972(2) 0.60474(2) 0.27509(2) 0.01850(6) Uani 1 1 d . . . . .
In5 In 0.70349(2) 0.50382(2) 0.17190(2) 0.01874(6) Uani 1 1 d . . . . .
In6 In 0.22626(2) 0.58965(2) 0.16967(2) 0.01958(6) Uani 1 1 d . . . . .
In7 In 0.50420(2) 0.34190(2) 0.11111(2) 0.02159(6) Uani 1 1 d . . . . .
In8 In 0.71972(2) 0.63952(2) 0.29234(2) 0.02121(6) Uani 1 1 d . . . . .
In9 In 0.57257(2) 0.76808(2) 0.32196(2) 0.02196(6) Uani 1 1 d . . . . .
In10 In 0.35761(2) 0.45937(2) 0.13403(2) 0.01974(6) Uani 1 1 d . . . . .
In11 In 0.20968(2) 0.75556(2) 0.26613(2) 0.02486(7) Uani 1 1 d . . . . .
In12 In 0.20814(2) 0.42176(2) 0.21578(2) 0.02572(7) Uani 1 1 d . . . . .
In13 In 0.34451(2) 0.29441(2) 0.18648(2) 0.02819(7) Uani 1 1 d . . . . .
In14 In 0.55969(2) 0.59339(2) 0.36441(2) 0.02595(7) Uani 1 1 d . . . . .
In15 In 0.37741(2) 0.42562(2) 0.31392(2) 0.02791(7) Uani 1 1 d . . . . .
O1 O 0.31071(19) 0.52053(17) 0.20101(11) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.48420(18) 0.68321(17) 0.25046(11) 0.0183(5) Uani 1 1 d . . . . .
O3 O 0.4623(2) 0.52546(18) 0.29080(11) 0.0214(6) Uani 1 1 d . . . . .
O4 O 0.61800(18) 0.56594(17) 0.21852(11) 0.0185(6) Uani 1 1 d . . . . .
O5 O 0.6006(2) 0.44865(18) 0.10488(11) 0.0230(6) Uani 1 1 d . . . . .
O6 O 0.44031(19) 0.40277(17) 0.17339(11) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.65599(19) 0.67579(18) 0.13674(11) 0.0225(6) Uani 1 1 d . . . . .
O8 O 0.67768(19) 0.74126(18) 0.25779(11) 0.0222(6) Uani 1 1 d . . . . .
O9 O 0.79517(19) 0.56794(19) 0.24474(12) 0.0244(6) Uani 1 1 d . . . . .
O10 O 0.4597(2) 0.56906(19) 0.13455(12) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.456051 0.580557 0.101860 0.032 Uiso 1 1 calc R U . . .
O11 O 0.30019(19) 0.67957(17) 0.25039(11) 0.0206(6) Uani 1 1 d . . . . .
O12 O 0.6389(2) 0.68812(18) 0.34211(11) 0.0236(6) Uani 1 1 d . . . . .
O13 O 0.4603(2) 0.68462(18) 0.35196(11) 0.0241(6) Uani 1 1 d . . . . .
O14 O 0.5171(2) 0.75578(18) 0.17511(12) 0.0230(6) Uani 1 1 d D U . . .
O15 O 0.7620(2) 0.60595(18) 0.14188(12) 0.0245(6) Uani 1 1 d . . . . .
O16 O 0.2825(2) 0.51772(19) 0.30267(12) 0.0255(6) Uani 1 1 d . . . . .
O17 O 0.1278(2) 0.48023(19) 0.17503(13) 0.0291(7) Uani 1 1 d . . . . .
O18 O 0.2582(2) 0.50315(19) 0.09927(12) 0.0269(7) Uani 1 1 d . . . . .
O19 O 0.6429(2) 0.52019(19) 0.31061(12) 0.0261(6) Uani 1 1 d . . . . .
H19 H 0.674439 0.485267 0.313847 0.039 Uiso 0.55 1 d R U P A 2
O20 O 0.2889(2) 0.35872(19) 0.24643(14) 0.0301(7) Uani 1 1 d . . . . .
O21 O 0.2522(2) 0.35071(19) 0.14170(13) 0.0294(7) Uani 1 1 d . . . . .
H21 H 0.208550 0.312140 0.118743 0.044 Uiso 0.5 1 d R U P B 2
O22 O 0.6166(2) 0.39543(17) 0.18967(11) 0.0222(6) Uani 1 1 d . . . . .
H22 H 0.645883 0.355792 0.201819 0.033 Uiso 1 1 calc R U . . .
O23 O 0.3100(2) 0.83562(19) 0.24187(14) 0.0307(7) Uani 1 1 d D U . . .
O24 O 0.3208(2) 0.68874(19) 0.15307(11) 0.0259(6) Uani 1 1 d . . . . .
O25 O 0.1311(2) 0.66336(19) 0.19584(12) 0.0247(6) Uani 1 1 d . . . . .
O26 O 0.3916(2) 0.37533(19) 0.07116(11) 0.0270(7) Uani 1 1 d . . . . .
O27 O 0.7956(2) 0.4342(2) 0.14900(12) 0.0288(7) Uani 1 1 d . . . . .
O28 O 0.4845(2) 0.4823(2) 0.37975(13) 0.0356(8) Uani 1 1 d . . . . .
O29 O 0.4668(2) 0.35661(18) 0.26535(12) 0.0261(7) Uani 1 1 d . . . . .
O30 O 0.4033(2) 0.23779(19) 0.11934(14) 0.0322(7) Uani 1 1 d . . . . .
O31 O 0.1311(10) 0.7078(9) 0.3223(7) 0.0284(14) Uani 0.685(11) 1 d . U P C 1
O32 O 0.4984(2) 0.8454(2) 0.29861(14) 0.0350(7) Uani 1 1 d D U . . .
O33 O 0.5948(2) 0.8593(2) 0.40769(12) 0.0318(7) Uani 1 1 d . . . . .
O34 O 0.8066(2) 0.6498(2) 0.37000(12) 0.0325(7) Uani 1 1 d . . . . .
O35 O 0.122510 0.824(3) 0.252(3) 0.038(4) Uani 0.146(4) 1 d D U P C 1
O36 O 0.6952(2) 0.8803(2) 0.35761(14) 0.0345(8) Uani 1 1 d . . . . .
O37 O 0.6865(3) 0.6162(2) 0.42189(12) 0.0391(8) Uani 1 1 d . . . . .
O38 O 0.2618(11) 0.8055(10) 0.3551(6) 0.0372(15) Uani 0.685(11) 1 d . U P C 1
O39 O 0.1067(2) 0.2892(2) 0.19168(16) 0.0403(9) Uani 1 1 d . . . . .
O40 O 0.6946(3) 0.2843(2) 0.22166(15) 0.0417(9) Uani 1 1 d . . . . .
N1 N 0.5113(3) 0.3067(2) 0.02019(15) 0.0291(8) Uani 1 1 d . . . . .
O41 O 0.5949(2) 0.2562(2) 0.09669(13) 0.0311(7) Uani 1 1 d . . . . .
O42 O 0.2166(2) 0.1948(2) 0.16993(18) 0.0457(10) Uani 1 1 d . . . . .
O43 O 0.8132(3) 0.4449(3) 0.06957(15) 0.0499(10) Uani 1 1 d . . . . .
H43 H 0.794023 0.408011 0.040348 0.075 Uiso 1 1 calc R U . . .
O44 O 0.3586(12) 0.3075(17) 0.3547(7) 0.0441(19) Uani 0.438(6) 1 d . U P D 1
O45 O 0.2749(13) 0.3961(10) 0.3619(6) 0.0438(18) Uani 0.438(6) 1 d . U P D 1
N2 N 0.8557(2) 0.7398(2) 0.29912(15) 0.0271(8) Uani 1 1 d . . . . .
O46 O 0.6532(3) 0.1715(2) 0.15067(16) 0.0423(9) Uani 1 1 d . . . . .
H46 H 0.669743 0.203853 0.132820 0.064 Uiso 1 1 calc R U . . .
N3 N 0.0920(3) 0.4341(2) 0.26487(17) 0.0320(9) Uani 1 1 d . . . . .
N4 N 0.1481(2) 0.6019(2) 0.09191(15) 0.0267(8) Uani 1 1 d . . . . .
F1 F 0.9456(3) 0.8618(3) 0.0305(2) 0.0790(14) Uani 1 1 d . . . . .
F2 F 0.8230(3) 0.0188(3) 0.31266(18) 0.0788(13) Uani 1 1 d . . . . .
N5 N 0.5203(3) 0.6478(3) 0.44569(15) 0.0330(9) Uani 1 1 d . . . . .
N6 N 0.3894(3) 0.1837(3) 0.2102(2) 0.0409(11) Uani 1 1 d . . . . .
N7 N 0.4656(3) 0.9006(2) 0.21035(17) 0.0327(8) Uani 1 1 d D U . . .
C2 C 0.7310(3) 0.6618(3) 0.12923(16) 0.0217(8) Uani 1 1 d . . . . .
C3 C 0.7733(3) 0.7912(3) 0.10110(19) 0.0284(9) Uani 1 1 d . . . . .
H3 H 0.725517 0.808669 0.116328 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7898(3) 0.7158(3) 0.10395(16) 0.0223(8) Uani 1 1 d . . . . .
C5 C 0.5695(9) 0.8245(18) 0.1586(11) 0.0232(17) Uani 0.362(9) 1 d . U P E 1
H5A H 0.581814 0.804026 0.122797 0.028 Uiso 0.362(9) 1 calc R U P E 1
H5B H 0.627649 0.854721 0.183148 0.028 Uiso 0.362(9) 1 calc R U P E 1
C6 C 0.3785(3) 0.3650(3) 0.01708(17) 0.0312(10) Uani 1 1 d . . . . .
H6A H 0.407986 0.418218 0.010524 0.037 Uiso 1 1 calc R U . . .
H6B H 0.312792 0.349279 0.002502 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5936(3) 0.4610(3) 0.05486(16) 0.0298(10) Uani 1 1 d . . . . .
H7A H 0.649467 0.502056 0.053160 0.036 Uiso 1 1 calc R U . . .
H7B H 0.541338 0.483704 0.048556 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2178(3) 0.5399(3) 0.33450(19) 0.0295(10) Uani 1 1 d . . . . .
H8A H 0.202056 0.589753 0.328460 0.035 Uiso 1 1 calc R U . . .
H8B H 0.245091 0.554374 0.371941 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4201(3) 0.2961(3) -0.00899(18) 0.0331(11) Uani 1 1 d . . . . .
H9A H 0.379918 0.240703 -0.010922 0.040 Uiso 1 1 calc R U . . .
H9B H 0.424748 0.297168 -0.045196 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5807(3) 0.3774(3) 0.01302(18) 0.0353(11) Uani 1 1 d . . . . .
H10A H 0.562576 0.383802 -0.021797 0.042 Uiso 1 1 calc R U . . .
H10B H 0.639599 0.363330 0.013545 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8871(3) 0.6115(3) 0.24723(19) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.907308 0.586974 0.214428 0.032 Uiso 1 1 calc R U . . .
H11B H 0.926130 0.604636 0.276650 0.032 Uiso 1 1 calc R U . . .
F3 F 0.9505(4) 0.1265(3) 0.0748(2) 0.0989(17) Uani 1 1 d . . . . .
C12 C 0.0406(3) 0.4762(3) 0.18889(19) 0.0297(10) Uani 1 1 d . . . . .
H12A H -0.001398 0.419968 0.170543 0.036 Uiso 1 1 calc R U . . .
H12B H 0.015517 0.518560 0.177992 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7526(3) 0.8058(2) 0.25373(17) 0.0238(9) Uani 1 1 d . . . . .
H13A H 0.734938 0.858821 0.258039 0.029 Uiso 1 1 calc R U . . .
H13B H 0.769098 0.789199 0.218700 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8350(3) 0.8195(3) 0.29660(19) 0.0292(10) Uani 1 1 d . . . . .
H14A H 0.889077 0.856643 0.289800 0.035 Uiso 1 1 calc R U . . .
H14B H 0.822762 0.848400 0.331014 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8975(3) 0.7044(3) 0.25491(19) 0.0298(10) Uani 1 1 d . . . . .
H15A H 0.962867 0.734676 0.261782 0.036 Uiso 1 1 calc R U . . .
H15B H 0.868219 0.711977 0.222562 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1928(11) 0.7548(10) 0.3609(5) 0.0339(11) Uani 0.685(11) 1 d . U P C 1
C17 C 0.8188(3) 0.4110(3) 0.10404(18) 0.0281(9) Uani 1 1 d . . . . .
C18 C 0.5010(18) 0.8825(18) 0.1604(11) 0.0262(17) Uani 0.362(9) 1 d . U P E 1
H18A H 0.532858 0.936332 0.155406 0.031 Uiso 0.362(9) 1 calc R U P E 1
H18B H 0.449063 0.854220 0.130985 0.031 Uiso 0.362(9) 1 calc R U P E 1
C19 C 0.4212(3) 0.7134(3) 0.39728(16) 0.0265(9) Uani 1 1 d . . . . .
H19A H 0.362366 0.672840 0.395004 0.032 Uiso 1 1 calc R U . . .
H19B H 0.409958 0.768374 0.398544 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0484(3) 0.4929(3) 0.2475(2) 0.0310(10) Uani 1 1 d . . . . .
H20A H 0.084919 0.551439 0.265715 0.037 Uiso 1 1 calc R U . . .
H20B H -0.012857 0.486066 0.256795 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5057(3) 0.2956(3) 0.2800(2) 0.0355(11) Uani 1 1 d . . . . .
H21A H 0.528217 0.314909 0.318314 0.043 Uiso 1 1 calc R U . . .
H21B H 0.557939 0.290190 0.262308 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2905(15) 0.3305(16) 0.3698(8) 0.0444(14) Uani 0.438(6) 1 d . U P D 1
C25 C 0.8599(3) 0.6903(3) 0.0824(2) 0.0333(11) Uani 1 1 d . . . . .
H25 H 0.871984 0.639543 0.084882 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3077(3) 0.6904(4) 0.10155(19) 0.0359(11) Uani 1 1 d . . . . .
H26A H 0.333507 0.648266 0.080051 0.043 Uiso 1 1 calc R U . . .
H26B H 0.340587 0.746480 0.100028 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6725(3) 0.8950(3) 0.40199(18) 0.0311(10) Uani 1 1 d D U . . .
C28 C 0.8547(3) 0.3351(3) 0.09609(18) 0.0310(10) Uani 1 1 d . . . . .
C29 C 0.4750(4) 0.4964(4) 0.4333(2) 0.0412(12) Uani 1 1 d . . . . .
H29A H 0.532750 0.498872 0.454700 0.049 Uiso 1 1 calc R U . . .
H29B H 0.426888 0.449469 0.436694 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2142(4) 0.4894(4) 0.04804(19) 0.0381(12) Uani 1 1 d . . . . .
H30A H 0.196664 0.428726 0.028709 0.046 Uiso 1 1 calc R U . . .
H30B H 0.255464 0.519733 0.029360 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4370(4) 0.2123(3) 0.2653(2) 0.0455(14) Uani 1 1 d . . . . .
H31A H 0.467720 0.170029 0.271333 0.055 Uiso 1 1 calc R U . . .
H31B H 0.391500 0.215522 0.288538 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1302(4) 0.5213(4) 0.0509(2) 0.0402(13) Uani 1 1 d . . . . .
H32A H 0.108936 0.528058 0.016654 0.048 Uiso 1 1 calc R U . . .
H32B H 0.081188 0.479115 0.058089 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9169(3) 0.7542(3) 0.34951(19) 0.0334(11) Uani 1 1 d . . . . .
H33A H 0.954522 0.813314 0.362236 0.040 Uiso 1 1 calc R U . . .
H33B H 0.958128 0.717441 0.343962 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6875(4) 0.2077(3) 0.1977(2) 0.0378(12) Uani 1 1 d . . . . .
C35 C 0.8612(3) 0.7354(3) 0.38976(18) 0.0358(11) Uani 1 1 d . . . . .
H35A H 0.901763 0.743850 0.423055 0.043 Uiso 1 1 calc R U . . .
H35B H 0.821787 0.773651 0.396576 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8257(4) 0.8410(3) 0.0763(2) 0.0391(12) Uani 1 1 d . . . . .
H36 H 0.814942 0.892493 0.074293 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1321(3) 0.4670(3) 0.3213(2) 0.0343(11) Uani 1 1 d . . . . .
H37A H 0.146784 0.420852 0.333157 0.041 Uiso 1 1 calc R U . . .
H37B H 0.086337 0.485818 0.341015 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7216(4) 0.1555(3) 0.2288(2) 0.0418(13) Uani 1 1 d . . . . .
F5 F 0.1790(6) 0.7371(4) 0.5634(2) 0.0654(17) Uani 0.685(11) 1 d . U P C 1
C39 C 0.0696(4) 0.2810(3) 0.2374(3) 0.0451(14) Uani 1 1 d . . . . .
H39A H 0.118521 0.285448 0.266001 0.054 Uiso 1 1 calc R U . . .
H39B H 0.024413 0.225701 0.229289 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5371(4) 0.2267(3) 0.00574(19) 0.0373(12) Uani 1 1 d . . . . .
H40A H 0.554719 0.217475 -0.029170 0.045 Uiso 1 1 calc R U . . .
H40B H 0.484122 0.179496 0.003602 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4130(4) 0.1563(3) 0.1186(2) 0.0410(13) Uani 1 1 d . . . . .
H41A H 0.454791 0.140491 0.094726 0.049 Uiso 1 1 calc R U . . .
H41B H 0.353229 0.113909 0.105532 0.049 Uiso 1 1 calc R U . . .
C42 C 0.0622(3) 0.6186(3) 0.10480(19) 0.0347(11) Uani 1 1 d . . . . .
H42A H 0.019689 0.566155 0.105778 0.042 Uiso 1 1 calc R U . . .
H42B H 0.033584 0.638196 0.077356 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6043(4) 0.6731(4) 0.48679(19) 0.0406(12) Uani 1 1 d . . . . .
H43A H 0.603927 0.627839 0.503236 0.049 Uiso 1 1 calc R U . . .
H43B H 0.604370 0.724407 0.514398 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4506(4) 0.5780(4) 0.4529(2) 0.0412(12) Uani 1 1 d . . . . .
H44A H 0.390492 0.573822 0.433375 0.049 Uiso 1 1 calc R U . . .
H44B H 0.446756 0.589029 0.490475 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4863(4) 0.7222(3) 0.44695(17) 0.0361(11) Uani 1 1 d . . . . .
H45A H 0.539070 0.771560 0.452795 0.043 Uiso 1 1 calc R U . . .
H45B H 0.454869 0.733527 0.477139 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1900(7) 0.7503(7) 0.4155(4) 0.0386(12) Uani 0.685(11) 1 d . U P C 1
C47 C 0.3052(4) 0.1143(3) 0.2029(3) 0.0495(16) Uani 1 1 d . . . . .
H47A H 0.311789 0.085727 0.230080 0.059 Uiso 1 1 calc R U . . .
H47B H 0.295770 0.072432 0.168181 0.059 Uiso 1 1 calc R U . . .
C48 C 0.8401(3) 0.2845(3) 0.1285(2) 0.0373(11) Uani 1 1 d . . . . .
H48 H 0.808202 0.298865 0.156336 0.045 Uiso 1 1 calc R U . . .
C50 C 0.0254(4) 0.3504(3) 0.2535(2) 0.0403(12) Uani 1 1 d . . . . .
H50A H -0.024853 0.343894 0.225057 0.048 Uiso 1 1 calc R U . . .
H50B H -0.000755 0.346736 0.285042 0.048 Uiso 1 1 calc R U . . .
C51 C 0.7678(4) 0.0320(3) 0.2316(3) 0.0441(13) Uani 1 1 d . . . . .
H51 H 0.777203 -0.020527 0.214414 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4505(4) 0.1577(3) 0.1736(2) 0.0388(12) Uani 1 1 d . . . . .
H52A H 0.455738 0.101140 0.173261 0.047 Uiso 1 1 calc R U . . .
H52B H 0.511939 0.197538 0.185742 0.047 Uiso 1 1 calc R U . . .
C53 C 0.2233(4) 0.1504(3) 0.2072(3) 0.0529(17) Uani 1 1 d . . . . .
H53A H 0.167099 0.104269 0.200663 0.063 Uiso 1 1 calc R U . . .
H53B H 0.230472 0.188788 0.242894 0.063 Uiso 1 1 calc R U . . .
C54 C 0.7338(4) 0.0785(3) 0.2038(3) 0.0422(13) Uani 1 1 d . . . . .
H54 H 0.718431 0.057272 0.166685 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2078(3) 0.6721(3) 0.0788(2) 0.0388(12) Uani 1 1 d . . . . .
H55A H 0.187800 0.723354 0.091907 0.047 Uiso 1 1 calc R U . . .
H55B H 0.200465 0.658512 0.040244 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6890(4) 0.6899(4) 0.46355(19) 0.0419(13) Uani 1 1 d . . . . .
H56A H 0.692505 0.738389 0.449713 0.050 Uiso 1 1 calc R U . . .
H56B H 0.743483 0.703623 0.490876 0.050 Uiso 1 1 calc R U . . .
C58 C 0.2309(7) 0.2774(6) 0.3921(5) 0.0508(15) Uani 0.438(6) 1 d G U P D 1
C59 C 0.1582(7) 0.3003(6) 0.4125(5) 0.0559(16) Uani 0.438(6) 1 d G U P D 1
H59 H 0.149006 0.353496 0.413567 0.067 Uiso 0.438(6) 1 calc R U P D 1
C60 C 0.0991(6) 0.2452(7) 0.4314(5) 0.0651(17) Uani 0.438(6) 1 d G U P D 1
H60 H 0.049464 0.260857 0.445383 0.078 Uiso 0.438(6) 1 calc R U P D 1
C22 C 0.1126(7) 0.1674(7) 0.4299(5) 0.0707(18) Uani 0.438(6) 1 d G U P D 1
C61 C 0.1852(8) 0.1445(6) 0.4094(5) 0.068(2) Uani 0.438(6) 1 d G U P D 1
H61 H 0.194457 0.091286 0.408400 0.082 Uiso 0.438(6) 1 calc R U P D 1
C23 C 0.2444(7) 0.1995(7) 0.3905(5) 0.0590(18) Uani 0.438(6) 1 d G U P D 1
H23 H 0.294001 0.183923 0.376584 0.071 Uiso 0.438(6) 1 calc R U P D 1
C62 C 0.1186(7) 0.6925(7) 0.4239(4) 0.0409(13) Uani 0.685(11) 1 d . U P C 1
H62 H 0.072527 0.656333 0.395363 0.049 Uiso 0.685(11) 1 calc R U P C 1
C63 C 0.0799(4) 0.6856(4) 0.15802(19) 0.0399(12) Uani 1 1 d . . . . .
H63A H 0.113359 0.740721 0.155356 0.048 Uiso 1 1 calc R U . . .
H63B H 0.021359 0.690684 0.168561 0.048 Uiso 1 1 calc R U . . .
C64 C 0.9027(5) 0.3143(4) 0.0561(2) 0.0514(16) Uani 1 1 d . . . . .
H64 H 0.913347 0.348394 0.033540 0.062 Uiso 1 1 calc R U . . .
C65 C 0.8937(4) 0.8130(4) 0.0549(3) 0.0503(15) Uani 1 1 d . . . . .
C66 C 0.9123(4) 0.7393(4) 0.0572(3) 0.0509(16) Uani 1 1 d . . . . .
H66 H 0.960119 0.722223 0.041826 0.061 Uiso 1 1 calc R U . . .
C68 C 0.8711(4) 0.2135(4) 0.1213(2) 0.0456(13) Uani 1 1 d . . . . .
H68 H 0.859141 0.177902 0.142897 0.055 Uiso 1 1 calc R U . . .
C69 C 0.6149(4) 0.2281(3) 0.04535(19) 0.0381(12) Uani 1 1 d . . . . .
H69A H 0.623583 0.171148 0.038966 0.046 Uiso 1 1 calc R U . . .
H69B H 0.671675 0.266529 0.042238 0.046 Uiso 1 1 calc R U . . .
C70 C 0.7871(5) 0.0639(4) 0.2843(3) 0.0549(16) Uani 1 1 d . . . . .
C71 C 0.2586(7) 0.8025(7) 0.4567(4) 0.0464(15) Uani 0.685(11) 1 d . U P C 1
H71 H 0.308127 0.841121 0.450320 0.056 Uiso 0.685(11) 1 calc R U P C 1
C72 C 0.7412(6) 0.1838(4) 0.2815(3) 0.072(2) Uani 1 1 d . . . . .
H72 H 0.731730 0.236029 0.299229 0.086 Uiso 1 1 calc R U . . .
C73 C 0.5602(11) 0.9276(9) 0.2876(6) 0.0383(17) Uani 0.362(9) 1 d . U P E 1
H73A H 0.565498 0.974632 0.319432 0.046 Uiso 0.362(9) 1 calc R U P E 1
H73B H 0.621507 0.918679 0.288132 0.046 Uiso 0.362(9) 1 calc R U P E 1
C74 C 0.5517(11) 0.9486(10) 0.2609(8) 0.0305(17) Uani 0.362(9) 1 d . U P E 1
H73C H 0.608269 0.954694 0.246212 0.037 Uiso 0.362(9) 1 calc R U P E 1
H73D H 0.546235 1.006135 0.276013 0.037 Uiso 0.362(9) 1 calc R U P E 1
C75 C 0.3243(11) 0.9199(9) 0.2420(7) 0.0336(16) Uani 0.362(9) 1 d . U P E 1
H75A H 0.334019 0.955925 0.278613 0.040 Uiso 0.362(9) 1 calc R U P E 1
H75B H 0.268682 0.925664 0.222776 0.040 Uiso 0.362(9) 1 calc R U P E 1
C76 C 0.7755(7) 0.1369(5) 0.3108(3) 0.088(3) Uani 1 1 d . . . . .
H76 H 0.789724 0.156636 0.347951 0.105 Uiso 1 1 calc R U . . .
C77 C 0.1144(7) 0.6873(7) 0.4740(4) 0.0473(15) Uani 0.685(11) 1 d . U P C 1
H77 H 0.066460 0.647531 0.480736 0.057 Uiso 0.685(11) 1 calc R U P C 1
C79 C 0.9190(5) 0.1964(4) 0.0825(3) 0.0600(18) Uani 1 1 d . . . . .
C81 C 0.4010(11) 0.9505(9) 0.2186(7) 0.0318(16) Uani 0.362(9) 1 d . U P E 1
H81A H 0.434584 1.007705 0.241202 0.038 Uiso 0.362(9) 1 calc R U P E 1
H81B H 0.376811 0.955540 0.184348 0.038 Uiso 0.362(9) 1 calc R U P E 1
F6 F 0.9222(7) 1.0842(6) 0.5853(3) 0.118(3) Uani 0.641(9) 1 d . U P F 1
C83 C 0.1812(7) 0.7413(6) 0.5130(3) 0.0493(14) Uani 0.685(11) 1 d . U P C 1
C84 C 0.9352(6) 0.2439(5) 0.0491(3) 0.076(2) Uani 1 1 d . . . . .
H84 H 0.967792 0.228988 0.021695 0.091 Uiso 1 1 calc R U . . .
C86 C 0.2547(7) 0.7983(7) 0.5073(4) 0.0512(15) Uani 0.685(11) 1 d . U P C 1
H86 H 0.300731 0.833118 0.536292 0.061 Uiso 0.685(11) 1 calc R U P C 1
C87 C 0.8257(5) 0.9912(6) 0.4488(2) 0.052(2) Uani 0.641(9) 1 d G U P F 1
H87 H 0.843260 0.987680 0.415705 0.062 Uiso 0.641(9) 1 calc R U P F 1
C88 C 0.7379(5) 0.9500(6) 0.4515(2) 0.0392(19) Uani 0.641(9) 1 d G U P F 1
C89 C 0.7123(4) 0.9551(5) 0.4999(3) 0.047(2) Uani 0.641(9) 1 d G U P F 1
H89 H 0.652281 0.926952 0.501719 0.057 Uiso 0.641(9) 1 calc R U P F 1
C90 C 0.7744(6) 1.0014(5) 0.5456(2) 0.062(2) Uani 0.641(9) 1 d G U P F 1
H90 H 0.756867 1.004852 0.578719 0.075 Uiso 0.641(9) 1 calc R U P F 1
C91 C 0.8622(5) 1.0425(5) 0.5430(3) 0.070(3) Uani 0.641(9) 1 d G U P F 1
C1 C 0.8879(4) 1.0374(5) 0.4945(3) 0.066(2) Uani 0.641(9) 1 d G U P F 1
H1 H 0.947848 1.065582 0.492707 0.080 Uiso 0.641(9) 1 calc R U P F 1
C92 C 0.1845(6) 0.3018(5) 0.0926(4) 0.030(2) Uani 0.5 1 d . . P G 1
H92A H 0.151877 0.338802 0.081518 0.044 Uiso 0.5 1 calc R U P G 1
H92B H 0.141147 0.255499 0.099185 0.044 Uiso 0.5 1 calc R U P G 1
H92C H 0.216216 0.279038 0.064935 0.044 Uiso 0.5 1 calc R U P G 1
F7 F 0.0496(8) 0.1183(8) 0.4458(5) 0.105(3) Uani 0.438(6) 1 d . U P D 1
C57 C 0.6794(9) 0.4592(7) 0.3345(5) 0.040(3) Uani 0.45 1 d . . P H 1
H57A H 0.630488 0.425646 0.346721 0.060 Uiso 0.45 1 calc R U P H 1
H57B H 0.729166 0.491307 0.364008 0.060 Uiso 0.45 1 calc R U P H 1
H57C H 0.701908 0.421877 0.307805 0.060 Uiso 0.45 1 calc R U P H 1
O93 O 0.7443(4) 0.4080(4) 0.3210(2) 0.0308(13) Uani 0.55 1 d . . P I 2
H93A H 0.743730 0.357981 0.302423 0.046 Uiso 0.55 1 d R U P I 2
H93B H 0.776257 0.415160 0.351357 0.046 Uiso 0.55 1 d R U P I 2
O95 O 0.8433(7) 0.4192(7) 0.2726(5) 0.081(3) Uani 0.5 1 d . . P J 1
H95A H 0.808777 0.372705 0.250405 0.121 Uiso 0.5 1 d R U P J 1
H95B H 0.844990 0.456467 0.255901 0.121 Uiso 0.5 1 d R U P J 1
F6A F 0.9649(11) 1.1012(10) 0.5586(6) 0.113(5) Uani 0.359(9) 1 d D U P F 2
C87A C 0.8307(10) 0.9831(11) 0.4293(4) 0.053(3) Uani 0.359(9) 1 d G U P F 2
H87A H 0.837695 0.968578 0.393673 0.063 Uiso 0.359(9) 1 calc R U P F 2
C88A C 0.7467(9) 0.9545(11) 0.4424(5) 0.041(3) Uani 0.359(9) 1 d DG U P F 2
C89A C 0.7364(8) 0.9758(10) 0.4945(5) 0.049(3) Uani 0.359(9) 1 d G U P F 2
H89A H 0.678961 0.956296 0.503462 0.059 Uiso 0.359(9) 1 calc R U P F 2
C90A C 0.8101(10) 1.0257(9) 0.5335(4) 0.060(3) Uani 0.359(9) 1 d G U P F 2
H90A H 0.803054 1.040221 0.569101 0.072 Uiso 0.359(9) 1 calc R U P F 2
C91A C 0.8941(8) 1.0543(9) 0.5204(5) 0.070(3) Uani 0.359(9) 1 d DG U P F 2
C1A C 0.9044(8) 1.0330(9) 0.4683(6) 0.068(3) Uani 0.359(9) 1 d G U P F 2
H1A H 0.961790 1.052506 0.459312 0.082 Uiso 0.359(9) 1 calc R U P F 2
F4A F -0.0410(18) 1.1470(13) 0.2882(10) 0.066(6) Uani 0.146(4) 1 d D U P C 1
C49A C 0.061(2) 0.9395(16) 0.2446(8) 0.048(3) Uani 0.146(4) 1 d DG U P C 1
C85A C 0.025(2) 0.9703(17) 0.2065(7) 0.058(3) Uani 0.146(4) 1 d DG U P C 1
H85A H 0.026132 0.945671 0.170714 0.069 Uiso 0.146(4) 1 calc R U P C 1
C78A C -0.013(3) 1.0373(19) 0.2209(8) 0.058(3) Uani 0.146(4) 1 d DG U P C 1
H78A H -0.037388 1.058357 0.194903 0.070 Uiso 0.146(4) 1 calc R U P C 1
C80A C -0.015(2) 1.0734(17) 0.2733(8) 0.059(3) Uani 0.146(4) 1 d DG U P C 1
C94A C 0.021(2) 1.0425(15) 0.3114(7) 0.057(4) Uani 0.146(4) 1 d DG U P C 1
H94A H 0.019878 1.067184 0.347190 0.068 Uiso 0.146(4) 1 calc R U P C 1
C82A C 0.059(2) 0.9756(15) 0.2970(8) 0.049(3) Uani 0.146(4) 1 d DG U P C 1
H82A H 0.083398 0.954498 0.323001 0.059 Uiso 0.146(4) 1 calc R U P C 1
O47A O 0.1192(18) 0.8515(16) 0.1811(9) 0.047(5) Uani 0.146(4) 1 d D U P C 1
H47C H 0.115015 0.890594 0.168436 0.070 Uiso 0.146(4) 1 calc R U P C 1
C67A C 0.106(2) 0.8710(19) 0.2291(10) 0.045(3) Uani 0.146(4) 1 d D U P C 1
C73A C 0.5165(5) 0.9308(4) 0.3086(3) 0.0288(13) Uani 0.638(9) 1 d D U P E 2
H73E H 0.574421 0.958702 0.333786 0.035 Uiso 0.638(9) 1 calc R U P E 2
H73F H 0.467584 0.950416 0.324652 0.035 Uiso 0.638(9) 1 calc R U P E 2
C74A C 0.5235(7) 0.9559(6) 0.2564(4) 0.0390(15) Uani 0.638(9) 1 d D U P E 2
H74A H 0.511589 1.011545 0.261895 0.047 Uiso 0.638(9) 1 calc R U P E 2
H74B H 0.586926 0.962547 0.250630 0.047 Uiso 0.638(9) 1 calc R U P E 2
C81A C 0.3810(6) 0.9245(6) 0.1954(4) 0.0374(14) Uani 0.638(9) 1 d D U P E 2
H81C H 0.396185 0.986489 0.204391 0.045 Uiso 0.638(9) 1 calc R U P E 2
H81D H 0.361352 0.901532 0.156931 0.045 Uiso 0.638(9) 1 calc R U P E 2
C75A C 0.3070(6) 0.8971(6) 0.2190(4) 0.0401(14) Uani 0.638(9) 1 d D U P E 2
H75C H 0.301030 0.946453 0.246003 0.048 Uiso 0.638(9) 1 calc R U P E 2
H75D H 0.251138 0.876904 0.191981 0.048 Uiso 0.638(9) 1 calc R U P E 2
C5A C 0.562428 0.8262(10) 0.1640(6) 0.0239(15) Uani 0.638(9) 1 d D U P E 2
H5AA H 0.578023 0.808936 0.128731 0.029 Uiso 0.638(9) 1 calc R U P E 2
H5AB H 0.620112 0.852854 0.189485 0.029 Uiso 0.638(9) 1 calc R U P E 2
C18A C 0.5104(10) 0.8904(9) 0.1652(6) 0.0261(13) Uani 0.638(9) 1 d D U P E 2
H18C H 0.552505 0.944859 0.167031 0.031 Uiso 0.638(9) 1 calc R U P E 2
H18D H 0.464490 0.872233 0.132695 0.031 Uiso 0.638(9) 1 calc R U P E 2
O31A O 0.140(2) 0.700(2) 0.3225(16) 0.030(2) Uani 0.315(11) 1 d D U P C 2
O38A O 0.263(2) 0.801(2) 0.3498(15) 0.0361(19) Uani 0.315(11) 1 d D U P C 2
C16A C 0.199(2) 0.754(2) 0.3619(10) 0.0346(14) Uani 0.315(11) 1 d D U P C 2
F5A F 0.1269(11) 0.7452(9) 0.5620(4) 0.059(3) Uani 0.315(11) 1 d D U P C 2
C46A C 0.1762(12) 0.7485(13) 0.4139(5) 0.0396(15) Uani 0.315(11) 1 d DG U P C 2
C71A C 0.2356(11) 0.8047(11) 0.4583(7) 0.0456(18) Uani 0.315(11) 1 d G U P C 2
H71A H 0.287603 0.843995 0.454756 0.055 Uiso 0.315(11) 1 calc R U P C 2
C86A C 0.2191(11) 0.8032(10) 0.5078(6) 0.0494(18) Uani 0.315(11) 1 d G U P C 2
H86A H 0.259730 0.841566 0.538115 0.059 Uiso 0.315(11) 1 calc R U P C 2
C83A C 0.1431(11) 0.7457(9) 0.5130(5) 0.0501(17) Uani 0.315(11) 1 d DG U P C 2
C77A C 0.0836(10) 0.6895(10) 0.4686(6) 0.0457(18) Uani 0.315(11) 1 d G U P C 2
H77A H 0.031624 0.650213 0.472166 0.055 Uiso 0.315(11) 1 calc R U P C 2
C62A C 0.1001(11) 0.6910(12) 0.4191(5) 0.0417(17) Uani 0.315(11) 1 d G U P C 2
H62A H 0.059495 0.652640 0.388806 0.050 Uiso 0.315(11) 1 calc R U P C 2
C24A C 0.2873(10) 0.3371(11) 0.3700(5) 0.0442(14) Uani 0.562(6) 1 d D U P D 2
O44A O 0.3422(9) 0.3058(12) 0.3472(5) 0.0430(17) Uani 0.562(6) 1 d D U P D 2
O45A O 0.2860(9) 0.4130(7) 0.3730(4) 0.0407(15) Uani 0.562(6) 1 d D U P D 2
C58A C 0.2176(5) 0.2951(5) 0.3964(3) 0.0512(15) Uani 0.562(6) 1 d DG U P D 2
C59A C 0.1608(5) 0.3393(4) 0.4202(3) 0.0548(16) Uani 0.562(6) 1 d G U P D 2
H59A H 0.167434 0.395916 0.420602 0.066 Uiso 0.562(6) 1 calc R U P D 2
C60A C 0.0941(5) 0.3006(5) 0.4436(3) 0.0604(18) Uani 0.562(6) 1 d G U P D 2
H60A H 0.055196 0.330844 0.459923 0.072 Uiso 0.562(6) 1 calc R U P D 2
C22A C 0.0843(5) 0.2178(5) 0.4431(3) 0.0698(18) Uani 0.562(6) 1 d DG U P D 2
C61A C 0.1412(6) 0.1736(4) 0.4192(3) 0.0685(17) Uani 0.562(6) 1 d G U P D 2
H61A H 0.134507 0.116944 0.418827 0.082 Uiso 0.562(6) 1 calc R U P D 2
C23A C 0.2079(5) 0.2122(5) 0.3958(3) 0.0615(16) Uani 0.562(6) 1 d G U P D 2
H23A H 0.246746 0.182015 0.379506 0.074 Uiso 0.562(6) 1 calc R U P D 2
F7A F 0.0200(6) 0.1868(6) 0.4675(3) 0.101(2) Uani 0.562(6) 1 d D U P D 2
O35A O 0.1813(6) 0.9442(4) 0.3249(2) 0.096(3) Uani 0.854(4) 1 d D U P C 2
H35C H 0.205537 0.911569 0.336090 0.144 Uiso 0.854(4) 1 calc R U P C 2
F4B F -0.0602(3) 1.0803(3) 0.1835(3) 0.0893(19) Uani 0.854(4) 1 d . U P C 2
C49B C 0.0756(3) 0.9508(3) 0.25710(17) 0.0393(13) Uani 0.854(4) 1 d G U P C 2
C85B C 0.0463(4) 0.9216(3) 0.20313(17) 0.0620(18) Uani 0.854(4) 1 d G U P C 2
H85B H 0.057958 0.871665 0.183253 0.074 Uiso 0.854(4) 1 calc R U P C 2
C78B C 0.0001(4) 0.9654(3) 0.17824(16) 0.078(2) Uani 0.854(4) 1 d G U P C 2
H78B H -0.019916 0.945454 0.141356 0.093 Uiso 0.854(4) 1 calc R U P C 2
C80B C -0.0170(4) 1.0384(3) 0.2073(2) 0.0572(17) Uani 0.854(4) 1 d G U P C 2
C94B C 0.0123(4) 1.0676(3) 0.2613(2) 0.0582(16) Uani 0.854(4) 1 d G U P C 2
H94B H 0.000655 1.117524 0.281175 0.070 Uiso 0.854(4) 1 calc R U P C 2
C82B C 0.0585(4) 1.0238(3) 0.28619(15) 0.0579(16) Uani 0.854(4) 1 d G U P C 2
H82B H 0.078529 1.043736 0.323073 0.070 Uiso 0.854(4) 1 calc R U P C 2
O47B O 0.1186(3) 0.8307(5) 0.2589(4) 0.0331(16) Uani 0.854(4) 1 d D U P C 2
C67B C 0.1294(4) 0.9049(4) 0.2832(3) 0.0405(13) Uani 0.854(4) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O2 2.215(3) . ?
In1 O11 2.300(3) . ?
In1 O14 2.218(3) . ?
In1 O23 2.187(3) . ?
In1 O24 2.150(3) . ?
In1 O32 2.177(3) . ?
In1 N7 2.394(4) . ?
In2 O2 2.130(3) . ?
In2 O4 2.132(3) . ?
In2 O7 2.191(3) . ?
In2 O8 2.211(3) . ?
In2 O10 2.123(3) . ?
In2 O14 2.157(3) . ?
In3 O3 2.125(3) . ?
In3 O4 2.162(3) . ?
In3 O6 2.091(3) . ?
In3 O19 2.157(3) . ?
In3 O22 2.203(3) . ?
In3 O29 2.203(3) . ?
In4 O1 2.119(3) . ?
In4 O2 2.129(3) . ?
In4 O3 2.153(3) . ?
In4 O11 2.143(3) . ?
In4 O13 2.201(3) . ?
In4 O16 2.192(3) . ?
In5 O4 2.181(3) . ?
In5 O5 2.105(3) . ?
In5 O9 2.139(3) . ?
In5 O15 2.169(3) . ?
In5 O22 2.219(3) . ?
In5 O27 2.101(3) . ?
In6 O1 2.194(3) . ?
In6 O11 2.295(3) . ?
In6 O17 2.169(3) . ?
In6 O18 2.258(3) . ?
In6 O24 2.143(3) . ?
In6 O25 2.205(3) . ?
In6 N4 2.381(4) . ?
In7 O5 2.128(3) . ?
In7 O6 2.188(3) . ?
In7 O22 2.396(3) . ?
In7 O26 2.206(3) . ?
In7 O30 2.154(3) . ?
In7 N1 2.383(4) . ?
In7 O41 2.243(3) . ?
In8 O4 2.250(3) . ?
In8 O8 2.362(3) . ?
In8 O9 2.159(3) . ?
In8 O12 2.074(3) . ?
In8 O19 2.315(3) . ?
In8 O34 2.296(3) . ?
In8 N2 2.332(4) . ?
In9 O2 2.167(3) . ?
In9 O8 2.521(3) . ?
In9 O12 2.035(3) . ?
In9 O13 2.335(3) . ?
In9 O32 2.109(3) . ?
In9 O33 2.359(3) . ?
In9 O36 2.262(3) . ?
In10 O1 2.125(3) . ?
In10 O6 2.123(3) . ?
In10 O10 2.147(3) . ?
In10 O18 2.092(3) . ?
In10 O21 2.239(3) . ?
In10 O26 2.116(3) . ?
In11 O11 2.123(3) . ?
In11 O23 2.098(3) . ?
In11 O25 2.138(3) . ?
In11 O31 2.24(2) . ?
In11 O35 2.04(3) . ?
In11 O38 2.301(17) . ?
In11 O31A 2.24(5) . ?
In11 O38A 2.17(4) . ?
In11 O47B 2.140(6) . ?
In12 O1 2.183(3) . ?
In12 O16 2.448(3) . ?
In12 O17 2.145(3) . ?
In12 O20 2.066(3) . ?
In12 O21 2.308(3) . ?
In12 O39 2.318(3) . ?
In12 N3 2.353(4) . ?
In13 O6 2.221(3) . ?
In13 O20 2.088(3) . ?
In13 O21 2.298(3) . ?
In13 O29 2.485(3) . ?
In13 O30 2.208(3) . ?
In13 O42 2.198(4) . ?
In13 N6 2.376(4) . ?
In14 O3 2.202(3) . ?
In14 O12 2.058(3) . ?
In14 O13 2.487(3) . ?
In14 O19 2.348(3) . ?
In14 O28 2.152(3) . ?
In14 O37 2.239(3) . ?
In14 N5 2.347(4) . ?
In15 O3 2.173(3) . ?
In15 O16 2.441(3) . ?
In15 O20 2.025(4) . ?
In15 O28 2.122(4) . ?
In15 O29 2.311(3) . ?
In15 O44 2.52(3) . ?
In15 O45 2.199(19) . ?
In15 O44A 2.426(19) . ?
In15 O45A 2.254(14) . ?
O5 C7 1.414(5) . ?
O7 C2 1.260(5) . ?
O8 C13 1.436(5) . ?
O9 C11 1.422(5) . ?
O10 H10 0.9500 . ?
O13 C19 1.441(5) . ?
O14 C5 1.47(3) . ?
O14 C5A 1.372(14) . ?
O15 C2 1.269(5) . ?
O16 C8 1.435(5) . ?
O17 C12 1.423(5) . ?
O18 C30 1.402(5) . ?
O19 H19 0.8700 . ?
O19 C57 1.540(10) . ?
O21 H21 0.8700 . ?
O21 C92 1.497(10) . ?
O22 H22 1.0000 . ?
O23 C75 1.410(14) . ?
O23 C75A 1.361(8) . ?
O24 C26 1.389(5) . ?
O25 C63 1.404(5) . ?
O26 C6 1.405(5) . ?
O27 C17 1.288(5) . ?
O28 C29 1.428(6) . ?
O29 C21 1.438(5) . ?
O30 C41 1.436(5) . ?
O31 C16 1.269(12) . ?
O32 C73 1.623(16) . ?
O32 C73A 1.371(7) . ?
O33 C27 1.256(6) . ?
O34 C35 1.435(6) . ?
O35 C67A 1.203(14) . ?
O36 C27 1.259(6) . ?
O37 C56 1.441(6) . ?
O38 C16 1.259(13) . ?
O39 C39 1.438(7) . ?
O40 C34 1.274(6) . ?
N1 C9 1.478(6) . ?
N1 C10 1.488(7) . ?
N1 C40 1.483(6) . ?
O41 C69 1.432(6) . ?
O42 C53 1.419(7) . ?
O43 H43 0.8400 . ?
O43 C17 1.224(6) . ?
O44 C24 1.27(3) . ?
O45 C24 1.27(3) . ?
N2 C14 1.491(6) . ?
N2 C15 1.473(6) . ?
N2 C33 1.491(6) . ?
O46 H46 0.8400 . ?
O46 C34 1.247(7) . ?
N3 C20 1.476(6) . ?
N3 C37 1.479(7) . ?
N3 C50 1.490(6) . ?
N4 C32 1.469(6) . ?
N4 C42 1.476(6) . ?
N4 C55 1.482(6) . ?
F1 C65 1.364(6) . ?
F2 C70 1.382(7) . ?
N5 C43 1.502(6) . ?
N5 C44 1.480(7) . ?
N5 C45 1.483(6) . ?
N6 C31 1.481(8) . ?
N6 C47 1.495(6) . ?
N6 C52 1.491(6) . ?
N7 C18 1.49(3) . ?
N7 C74 1.669(19) . ?
N7 C81 1.455(14) . ?
N7 C74A 1.404(10) . ?
N7 C81A 1.500(8) . ?
N7 C18A 1.454(15) . ?
C2 C4 1.489(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C3 C36 1.386(7) . ?
C4 C25 1.384(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C18 1.61(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C9 1.521(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.526(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C37 1.524(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C15 1.519(6) . ?
F3 C79 1.370(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C20 1.515(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.547(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C46 1.497(14) . ?
C17 C28 1.502(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C45 1.531(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C31 1.490(8) . ?
C24 C58 1.43(3) . ?
C25 H25 0.9500 . ?
C25 C66 1.386(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C55 1.517(7) . ?
C27 C88 1.509(6) . ?
C27 C88A 1.458(8) . ?
C28 C48 1.385(7) . ?
C28 C64 1.388(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C44 1.508(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C32 1.518(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.508(7) . ?
C34 C38 1.515(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C65 1.371(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C54 1.382(7) . ?
C38 C72 1.347(9) . ?
F5 C83 1.381(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C50 1.497(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C69 1.505(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C52 1.521(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C63 1.532(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C56 1.508(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C62 1.381(12) . ?
C46 C71 1.387(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C53 1.531(7) . ?
C48 H48 0.9500 . ?
C48 C68 1.385(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C54 1.377(8) . ?
C51 C70 1.349(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 C59 1.3900 . ?
C58 C23 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C22 1.3900 . ?
C22 C61 1.3900 . ?
C22 F7 1.316(11) . ?
C61 H61 0.9500 . ?
C61 C23 1.3900 . ?
C23 H23 0.9500 . ?
C62 H62 0.9500 . ?
C62 C77 1.382(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C64 C84 1.389(8) . ?
C65 C66 1.376(8) . ?
C66 H66 0.9500 . ?
C68 H68 0.9500 . ?
C68 C79 1.354(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C76 1.331(9) . ?
C71 H71 0.9500 . ?
C71 C86 1.391(12) . ?
C72 H72 0.9500 . ?
C72 C76 1.409(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 0.90(2) . ?
C74 H73C 0.9900 . ?
C74 H73D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C81 1.45(2) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C77 C83 1.350(13) . ?
C79 C84 1.370(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
F6 C91 1.301(8) . ?
C83 C86 1.363(14) . ?
C84 H84 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C1 1.3900 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 C1 1.3900 . ?
C1 H1 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O93 H93A 0.8700 . ?
O93 H93B 0.8700 . ?
O95 H95A 0.8700 . ?
O95 H95B 0.8700 . ?
F6A C91A 1.342(11) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.3900 . ?
C87A C1A 1.3900 . ?
C88A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C91A 1.3900 . ?
C91A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
F4A C80A 1.389(17) . ?
C49A C85A 1.3900 . ?
C49A C82A 1.3900 . ?
C49A C67A 1.495(18) . ?
C85A H85A 0.9500 . ?
C85A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C78A C80A 1.3900 . ?
C80A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C82A 1.3900 . ?
C82A H82A 0.9500 . ?
O47A H47C 0.8400 . ?
O47A C67A 1.298(18) . ?
C73A H73E 0.9900 . ?
C73A H73F 0.9900 . ?
C73A C74A 1.582(11) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C75A 1.410(11) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C18A 1.500(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
O31A C16A 1.30(2) . ?
O38A C16A 1.25(2) . ?
C16A C46A 1.50(2) . ?
F5A C83A 1.371(13) . ?
C46A C71A 1.3900 . ?
C46A C62A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C83A 1.3900 . ?
C83A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C24A O44A 1.237(17) . ?
C24A O45A 1.288(16) . ?
C24A C58A 1.500(17) . ?
C58A C59A 1.3900 . ?
C58A C23A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C22A 1.3900 . ?
C22A C61A 1.3900 . ?
C22A F7A 1.333(8) . ?
C61A H61A 0.9500 . ?
C61A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
O35A H35C 0.8400 . ?
O35A C67B 1.228(8) . ?
F4B C80B 1.321(5) . ?
C49B C85B 1.3900 . ?
C49B C82B 1.3900 . ?
C49B C67B 1.505(7) . ?
C85B H85B 0.9500 . ?
C85B C78B 1.3900 . ?
C78B H78B 0.9500 . ?
C78B C80B 1.3900 . ?
C80B C94B 1.3900 . ?
C94B H94B 0.9500 . ?
C94B C82B 1.3900 . ?
C82B H82B 0.9500 . ?
O47B C67B 1.231(10) . ?

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
O2 In1 O11 77.20(10) . . ?
O2 In1 O14 74.40(10) . . ?
O2 In1 N7 131.79(12) . . ?
O11 In1 N7 147.13(11) . . ?
O14 In1 O11 138.13(10) . . ?
O14 In1 N7 72.97(12) . . ?
O23 In1 O2 143.97(11) . . ?
O23 In1 O11 74.49(10) . . ?
O23 In1 O14 141.15(11) . . ?
O23 In1 N7 72.67(12) . . ?
O24 In1 O2 105.07(11) . . ?
O24 In1 O11 75.09(11) . . ?
O24 In1 O14 83.31(11) . . ?
O24 In1 O23 88.73(13) . . ?
O24 In1 O32 177.35(13) . . ?
O24 In1 N7 105.27(13) . . ?
O32 In1 O2 75.45(11) . . ?
O32 In1 O11 102.58(12) . . ?
O32 In1 O14 99.32(12) . . ?
O32 In1 O23 89.42(13) . . ?
O32 In1 N7 75.95(14) . . ?
O2 In2 O4 98.62(10) . . ?
O2 In2 O7 160.17(10) . . ?
O2 In2 O8 83.04(10) . . ?
O2 In2 O14 77.40(10) . . ?
O4 In2 O7 98.33(10) . . ?
O4 In2 O8 80.20(10) . . ?
O4 In2 O14 174.71(11) . . ?
O7 In2 O8 89.78(11) . . ?
O10 In2 O2 95.37(11) . . ?
O10 In2 O4 95.81(11) . . ?
O10 In2 O7 93.07(11) . . ?
O10 In2 O8 175.40(11) . . ?
O10 In2 O14 88.09(12) . . ?
O14 In2 O7 85.00(10) . . ?
O14 In2 O8 95.75(11) . . ?
O3 In3 O4 101.21(10) . . ?
O3 In3 O19 81.63(11) . . ?
O3 In3 O22 178.41(11) . . ?
O3 In3 O29 81.10(11) . . ?
O4 In3 O22 80.36(10) . . ?
O4 In3 O29 176.46(11) . . ?
O6 In3 O3 100.19(11) . . ?
O6 In3 O4 100.50(11) . . ?
O6 In3 O19 177.32(10) . . ?
O6 In3 O22 79.21(11) . . ?
O6 In3 O29 81.64(11) . . ?
O19 In3 O4 81.01(11) . . ?
O19 In3 O22 98.92(11) . . ?
O19 In3 O29 96.75(12) . . ?
O22 In3 O29 97.35(11) . . ?
O1 In4 O2 99.22(11) . . ?
O1 In4 O3 94.56(11) . . ?
O1 In4 O11 80.45(11) . . ?
O1 In4 O13 174.55(10) . . ?
O1 In4 O16 82.00(11) . . ?
O2 In4 O3 94.09(10) . . ?
O2 In4 O11 82.55(10) . . ?
O2 In4 O13 80.28(11) . . ?
O2 In4 O16 174.19(10) . . ?
O3 In4 O13 80.08(11) . . ?
O3 In4 O16 80.13(11) . . ?
O11 In4 O3 173.42(10) . . ?
O11 In4 O13 104.81(11) . . ?
O11 In4 O16 103.26(11) . . ?
O16 In4 O13 97.95(11) . . ?
O4 In5 O22 79.59(10) . . ?
O5 In5 O4 93.85(11) . . ?
O5 In5 O9 172.24(11) . . ?
O5 In5 O15 91.37(11) . . ?
O5 In5 O22 76.58(11) . . ?
O9 In5 O4 78.40(10) . . ?
O9 In5 O15 89.22(12) . . ?
O9 In5 O22 102.17(11) . . ?
O15 In5 O4 97.43(10) . . ?
O15 In5 O22 167.28(11) . . ?
O27 In5 O4 161.68(11) . . ?
O27 In5 O5 98.84(12) . . ?
O27 In5 O9 88.81(12) . . ?
O27 In5 O15 95.43(12) . . ?
O27 In5 O22 90.53(12) . . ?
O1 In6 O11 75.61(10) . . ?
O1 In6 O18 74.21(10) . . ?
O1 In6 O25 138.51(11) . . ?
O1 In6 N4 144.73(11) . . ?
O11 In6 N4 136.11(11) . . ?
O17 In6 O1 76.51(11) . . ?
O17 In6 O11 112.45(11) . . ?
O17 In6 O18 87.04(12) . . ?
O17 In6 O25 87.66(11) . . ?
O17 In6 N4 97.78(13) . . ?
O18 In6 O11 138.68(10) . . ?
O18 In6 N4 70.73(11) . . ?
O24 In6 O1 104.84(11) . . ?
O24 In6 O11 75.32(11) . . ?
O24 In6 O17 172.08(12) . . ?
O24 In6 O18 85.86(12) . . ?
O24 In6 O25 96.02(12) . . ?
O24 In6 N4 76.55(12) . . ?
O25 In6 O11 75.62(11) . . ?
O25 In6 O18 143.83(11) . . ?
O25 In6 N4 74.61(12) . . ?
O5 In7 O6 100.19(11) . . ?
O5 In7 O22 72.40(10) . . ?
O5 In7 O26 91.33(12) . . ?
O5 In7 O30 177.30(11) . . ?
O5 In7 N1 76.47(12) . . ?
O5 In7 O41 95.19(12) . . ?
O6 In7 O22 73.21(10) . . ?
O6 In7 O26 74.39(11) . . ?
O6 In7 N1 146.58(12) . . ?
O6 In7 O41 140.32(11) . . ?
O26 In7 O22 140.15(10) . . ?
O26 In7 N1 72.48(12) . . ?
O26 In7 O41 141.83(11) . . ?
O30 In7 O6 77.24(11) . . ?
O30 In7 O22 107.39(12) . . ?
O30 In7 O26 87.20(12) . . ?
O30 In7 N1 105.20(13) . . ?
O30 In7 O41 87.36(12) . . ?
N1 In7 O22 133.81(11) . . ?
O41 In7 O22 77.09(11) . . ?
O41 In7 N1 72.64(12) . . ?
O4 In8 O8 74.62(10) . . ?
O4 In8 O19 75.80(10) . . ?
O4 In8 O34 152.24(11) . . ?
O4 In8 N2 126.39(12) . . ?
O9 In8 O4 76.49(10) . . ?
O9 In8 O8 113.64(11) . . ?
O9 In8 O19 90.42(11) . . ?
O9 In8 O34 94.05(11) . . ?
O9 In8 N2 77.04(12) . . ?
O12 In8 O4 102.23(11) . . ?
O12 In8 O8 75.80(10) . . ?
O12 In8 O9 169.28(12) . . ?
O12 In8 O19 78.99(11) . . ?
O12 In8 O34 82.23(11) . . ?
O12 In8 N2 111.38(12) . . ?
O19 In8 O8 135.59(10) . . ?
O19 In8 N2 149.33(12) . . ?
O34 In8 O8 132.36(11) . . ?
O34 In8 O19 78.27(12) . . ?
O34 In8 N2 74.91(13) . . ?
N2 In8 O8 74.75(11) . . ?
O2 In9 O8 75.30(9) . . ?
O2 In9 O13 76.56(10) . . ?
O2 In9 O33 151.11(11) . . ?
O2 In9 O36 146.23(12) . . ?
O12 In9 O2 99.33(11) . . ?
O12 In9 O8 72.88(10) . . ?
O12 In9 O13 78.65(11) . . ?
O12 In9 O32 177.01(13) . . ?
O12 In9 O33 95.67(11) . . ?
O12 In9 O36 92.44(12) . . ?
O13 In9 O8 135.58(10) . . ?
O13 In9 O33 82.43(11) . . ?
O32 In9 O2 77.87(11) . . ?
O32 In9 O8 107.20(12) . . ?
O32 In9 O13 99.56(12) . . ?
O32 In9 O33 86.44(12) . . ?
O32 In9 O36 90.49(13) . . ?
O33 In9 O8 133.06(10) . . ?
O36 In9 O8 78.22(11) . . ?
O36 In9 O13 137.06(11) . . ?
O36 In9 O33 56.47(12) . . ?
O1 In10 O10 95.16(11) . . ?
O1 In10 O21 79.86(11) . . ?
O6 In10 O1 96.38(11) . . ?
O6 In10 O10 99.13(11) . . ?
O6 In10 O21 79.28(11) . . ?
O10 In10 O21 174.52(12) . . ?
O18 In10 O1 79.13(11) . . ?
O18 In10 O6 170.41(12) . . ?
O18 In10 O10 89.76(12) . . ?
O18 In10 O21 91.53(12) . . ?
O18 In10 O26 105.18(11) . . ?
O26 In10 O1 167.99(12) . . ?
O26 In10 O6 77.60(11) . . ?
O26 In10 O10 96.05(12) . . ?
O26 In10 O21 88.75(12) . . ?
O11 In11 O25 80.72(11) . . ?
O11 In11 O31 104.9(3) . . ?
O11 In11 O38 95.4(4) . . ?
O11 In11 O31A 99.3(6) . . ?
O11 In11 O38A 93.2(8) . . ?
O11 In11 O47B 163.4(3) . . ?
O23 In11 O11 80.15(11) . . ?
O23 In11 O25 105.49(13) . . ?
O23 In11 O31 157.1(4) . . ?
O23 In11 O38 99.4(4) . . ?
O23 In11 O31A 157.0(9) . . ?
O23 In11 O38A 98.7(10) . . ?
O23 In11 O47B 90.74(16) . . ?
O25 In11 O31 97.3(4) . . ?
O25 In11 O38 153.7(4) . . ?
O25 In11 O31A 97.1(9) . . ?
O25 In11 O38A 153.6(10) . . ?
O25 In11 O47B 88.5(3) . . ?
O31 In11 O38 58.3(4) . . ?
O35 In11 O11 159(2) . . ?
O35 In11 O23 88.9(7) . . ?
O35 In11 O25 84.6(19) . . ?
O35 In11 O31 92.4(13) . . ?
O35 In11 O38 105(2) . . ?
O38A In11 O31A 58.3(9) . . ?
O47B In11 O31A 94.4(7) . . ?
O47B In11 O38A 101.9(8) . . ?
O1 In12 O16 75.07(10) . . ?
O1 In12 O21 77.16(11) . . ?
O1 In12 O39 153.00(12) . . ?
O1 In12 N3 129.04(12) . . ?
O17 In12 O1 77.24(11) . . ?
O17 In12 O16 110.15(11) . . ?
O17 In12 O21 94.62(12) . . ?
O17 In12 O39 98.01(13) . . ?
O17 In12 N3 77.06(13) . . ?
O20 In12 O1 101.02(11) . . ?
O20 In12 O16 75.48(12) . . ?
O20 In12 O17 173.14(13) . . ?
O20 In12 O21 78.52(12) . . ?
O20 In12 O39 80.50(13) . . ?
O20 In12 N3 108.74(13) . . ?
O21 In12 O16 137.09(10) . . ?
O21 In12 O39 76.77(12) . . ?
O21 In12 N3 147.98(13) . . ?
O39 In12 O16 130.33(12) . . ?
O39 In12 N3 73.96(13) . . ?
N3 In12 O16 73.71(13) . . ?
O6 In13 O21 76.04(11) . . ?
O6 In13 O29 73.02(10) . . ?
O6 In13 N6 123.97(13) . . ?
O20 In13 O6 99.58(11) . . ?
O20 In13 O21 78.31(12) . . ?
O20 In13 O29 73.01(11) . . ?
O20 In13 O30 173.70(12) . . ?
O20 In13 O42 84.87(13) . . ?
O20 In13 N6 109.48(14) . . ?
O21 In13 O29 132.97(10) . . ?
O21 In13 N6 154.89(14) . . ?
O30 In13 O6 75.46(11) . . ?
O30 In13 O21 96.56(12) . . ?
O30 In13 O29 108.67(11) . . ?
O30 In13 N6 76.71(14) . . ?
O42 In13 O6 154.99(14) . . ?
O42 In13 O21 80.88(13) . . ?
O42 In13 O29 131.23(14) . . ?
O42 In13 O30 98.02(13) . . ?
O42 In13 N6 76.27(14) . . ?
N6 In13 O29 71.44(14) . . ?
O3 In14 O13 73.08(10) . . ?
O3 In14 O19 75.87(10) . . ?
O3 In14 O37 153.73(12) . . ?
O3 In14 N5 125.01(13) . . ?
O12 In14 O3 100.16(11) . . ?
O12 In14 O13 74.71(10) . . ?
O12 In14 O19 78.52(11) . . ?
O12 In14 O28 171.74(12) . . ?
O12 In14 O37 83.09(13) . . ?
O12 In14 N5 110.55(13) . . ?
O19 In14 O13 134.11(10) . . ?
O28 In14 O3 76.54(12) . . ?
O28 In14 O13 111.02(12) . . ?
O28 In14 O19 93.29(12) . . ?
O28 In14 O37 96.54(14) . . ?
O28 In14 N5 77.26(14) . . ?
O37 In14 O13 132.12(12) . . ?
O37 In14 O19 79.33(11) . . ?
O37 In14 N5 76.52(13) . . ?
N5 In14 O13 72.70(12) . . ?
N5 In14 O19 152.76(12) . . ?
O3 In15 O16 74.37(10) . . ?
O3 In15 O29 77.69(10) . . ?
O3 In15 O44 151.2(4) . . ?
O3 In15 O45 144.8(5) . . ?
O3 In15 O44A 157.0(3) . . ?
O3 In15 O45A 138.1(3) . . ?
O16 In15 O44 132.3(5) . . ?
O20 In15 O3 102.05(12) . . ?
O20 In15 O16 76.35(11) . . ?
O20 In15 O28 170.13(13) . . ?
O20 In15 O29 78.05(12) . . ?
O20 In15 O44 95.9(4) . . ?
O20 In15 O45 92.2(4) . . ?
O20 In15 O44A 90.2(3) . . ?
O20 In15 O45A 100.5(3) . . ?
O28 In15 O3 77.79(12) . . ?
O28 In15 O16 112.80(12) . . ?
O28 In15 O29 92.35(12) . . ?
O28 In15 O44 80.7(4) . . ?
O28 In15 O45 93.3(4) . . ?
O28 In15 O44A 86.8(3) . . ?
O28 In15 O45A 85.5(3) . . ?
O29 In15 O16 136.76(10) . . ?
O29 In15 O44 84.4(5) . . ?
O29 In15 O44A 86.1(4) . . ?
O45 In15 O16 78.2(5) . . ?
O45 In15 O29 137.2(5) . . ?
O45 In15 O44 54.9(7) . . ?
O44A In15 O16 128.0(3) . . ?
O45A In15 O16 77.3(4) . . ?
O45A In15 O29 141.8(3) . . ?
O45A In15 O44A 55.8(5) . . ?
In4 O1 In6 104.00(11) . . ?
In4 O1 In10 132.43(14) . . ?
In4 O1 In12 106.82(12) . . ?
In10 O1 In6 102.89(12) . . ?
In10 O1 In12 105.25(12) . . ?
In12 O1 In6 101.57(11) . . ?
In2 O2 In1 103.75(11) . . ?
In2 O2 In9 107.63(12) . . ?
In4 O2 In1 101.68(11) . . ?
In4 O2 In2 132.63(13) . . ?
In4 O2 In9 105.41(12) . . ?
In9 O2 In1 101.68(11) . . ?
In3 O3 In4 128.58(13) . . ?
In3 O3 In14 104.06(12) . . ?
In3 O3 In15 103.85(12) . . ?
In4 O3 In14 108.75(12) . . ?
In4 O3 In15 107.61(12) . . ?
In15 O3 In14 100.59(11) . . ?
In2 O4 In3 125.91(13) . . ?
In2 O4 In5 118.30(12) . . ?
In2 O4 In8 105.15(11) . . ?
In3 O4 In5 101.13(11) . . ?
In3 O4 In8 102.24(11) . . ?
In5 O4 In8 100.25(11) . . ?
In5 O5 In7 112.03(12) . . ?
C7 O5 In5 131.3(3) . . ?
C7 O5 In7 115.7(3) . . ?
In3 O6 In7 108.70(12) . . ?
In3 O6 In10 126.54(13) . . ?
In3 O6 In13 108.56(12) . . ?
In7 O6 In13 102.68(11) . . ?
In10 O6 In7 102.48(12) . . ?
In10 O6 In13 105.40(12) . . ?
C2 O7 In2 134.8(3) . . ?
In2 O8 In8 99.08(11) . . ?
In2 O8 In9 94.03(10) . . ?
In8 O8 In9 92.37(10) . . ?
C13 O8 In2 126.3(3) . . ?
C13 O8 In8 114.7(2) . . ?
C13 O8 In9 123.1(2) . . ?
In5 O9 In8 104.60(12) . . ?
C11 O9 In5 122.1(3) . . ?
C11 O9 In8 115.2(2) . . ?
In2 O10 In10 133.10(15) . . ?
In2 O10 H10 113.4 . . ?
In10 O10 H10 113.4 . . ?
In4 O11 In1 98.55(11) . . ?
In4 O11 In6 99.93(11) . . ?
In6 O11 In1 99.06(11) . . ?
In11 O11 In1 100.39(11) . . ?
In11 O11 In4 149.68(14) . . ?
In11 O11 In6 100.20(11) . . ?
In9 O12 In8 118.19(14) . . ?
In9 O12 In14 114.88(14) . . ?
In14 O12 In8 109.65(13) . . ?
In4 O13 In9 97.75(11) . . ?
In4 O13 In14 97.86(10) . . ?
In9 O13 In14 91.33(10) . . ?
C19 O13 In4 123.8(3) . . ?
C19 O13 In9 125.5(3) . . ?
C19 O13 In14 113.1(2) . . ?
In2 O14 In1 102.75(11) . . ?
C5 O14 In1 124.7(11) . . ?
C5 O14 In2 125.6(8) . . ?
C5A O14 In1 118.2(6) . . ?
C5A O14 In2 129.9(4) . . ?
C2 O15 In5 132.8(3) . . ?
In4 O16 In12 96.08(11) . . ?
In4 O16 In15 97.65(11) . . ?
In15 O16 In12 90.66(10) . . ?
C8 O16 In4 125.6(3) . . ?
C8 O16 In12 112.0(3) . . ?
C8 O16 In15 126.2(3) . . ?
In12 O17 In6 103.65(13) . . ?
C12 O17 In6 127.4(3) . . ?
C12 O17 In12 114.1(3) . . ?
In10 O18 In6 101.83(12) . . ?
C30 O18 In6 122.5(3) . . ?
C30 O18 In10 135.7(3) . . ?
In3 O19 In8 100.30(12) . . ?
In3 O19 In14 98.35(11) . . ?
In3 O19 H19 109.4 . . ?
In8 O19 In14 92.82(10) . . ?
In8 O19 H19 115.6 . . ?
In14 O19 H19 134.6 . . ?
C57 O19 In3 116.1(5) . . ?
C57 O19 In8 130.3(5) . . ?
C57 O19 In14 112.7(4) . . ?
In12 O20 In13 108.72(15) . . ?
In15 O20 In12 116.38(15) . . ?
In15 O20 In13 115.55(15) . . ?
In10 O21 In12 97.69(11) . . ?
In10 O21 In13 99.24(12) . . ?
In10 O21 H21 131.5 . . ?
In12 O21 H21 115.0 . . ?
In13 O21 In12 94.26(12) . . ?
In13 O21 H21 112.2 . . ?
C92 O21 In10 114.6(4) . . ?
C92 O21 In12 121.3(4) . . ?
C92 O21 In13 124.4(4) . . ?
In3 O22 In5 98.67(11) . . ?
In3 O22 In7 98.18(11) . . ?
In3 O22 H22 118.9 . . ?
In5 O22 In7 98.98(11) . . ?
In5 O22 H22 118.9 . . ?
In7 O22 H22 118.9 . . ?
In11 O23 In1 104.97(12) . . ?
C75 O23 In1 122.1(6) . . ?
C75 O23 In11 132.4(6) . . ?
C75A O23 In1 117.7(4) . . ?
C75A O23 In11 132.2(4) . . ?
In6 O24 In1 109.04(12) . . ?
C26 O24 In1 135.3(3) . . ?
C26 O24 In6 115.6(3) . . ?
In11 O25 In6 102.64(12) . . ?
C63 O25 In6 117.9(3) . . ?
C63 O25 In11 121.3(3) . . ?
In10 O26 In7 102.12(12) . . ?
C6 O26 In7 121.9(3) . . ?
C6 O26 In10 131.8(3) . . ?
C17 O27 In5 129.6(3) . . ?
In15 O28 In14 103.89(13) . . ?
C29 O28 In14 112.8(3) . . ?
C29 O28 In15 125.9(3) . . ?
In3 O29 In13 96.46(11) . . ?
In3 O29 In15 97.09(11) . . ?
In15 O29 In13 92.94(10) . . ?
C21 O29 In3 126.0(3) . . ?
C21 O29 In13 113.3(3) . . ?
C21 O29 In15 123.5(3) . . ?
In7 O30 In13 104.26(13) . . ?
C41 O30 In7 127.5(3) . . ?
C41 O30 In13 112.6(3) . . ?
C16 O31 In11 91.1(10) . . ?
In9 O32 In1 104.89(13) . . ?
C73 O32 In1 107.1(6) . . ?
C73 O32 In9 114.4(6) . . ?
C73A O32 In1 117.3(4) . . ?
C73A O32 In9 132.7(4) . . ?
C27 O33 In9 88.5(3) . . ?
C35 O34 In8 105.8(3) . . ?
C67A O35 In11 145(3) . . ?
C27 O36 In9 92.8(3) . . ?
C56 O37 In14 105.3(3) . . ?
C16 O38 In11 88.6(10) . . ?
C39 O39 In12 106.4(3) . . ?
C9 N1 In7 107.8(3) . . ?
C9 N1 C10 112.0(4) . . ?
C9 N1 C40 110.4(4) . . ?
C10 N1 In7 106.7(3) . . ?
C40 N1 In7 107.8(3) . . ?
C40 N1 C10 112.0(4) . . ?
C69 O41 In7 119.5(3) . . ?
C53 O42 In13 107.3(3) . . ?
C17 O43 H43 109.5 . . ?
C24 O44 In15 85.0(16) . . ?
C24 O45 In15 100.2(16) . . ?
C14 N2 In8 108.8(3) . . ?
C14 N2 C33 110.2(4) . . ?
C15 N2 In8 106.1(3) . . ?
C15 N2 C14 112.0(4) . . ?
C15 N2 C33 109.7(3) . . ?
C33 N2 In8 110.0(3) . . ?
C34 O46 H46 109.5 . . ?
C20 N3 In12 105.5(3) . . ?
C20 N3 C37 111.6(4) . . ?
C20 N3 C50 110.6(4) . . ?
C37 N3 In12 109.4(3) . . ?
C37 N3 C50 110.0(4) . . ?
C50 N3 In12 109.7(3) . . ?
C32 N4 In6 107.7(3) . . ?
C32 N4 C42 110.7(4) . . ?
C32 N4 C55 112.5(4) . . ?
C42 N4 In6 105.7(3) . . ?
C42 N4 C55 112.9(4) . . ?
C55 N4 In6 106.9(3) . . ?
C43 N5 In14 107.5(3) . . ?
C44 N5 In14 105.6(3) . . ?
C44 N5 C43 110.9(4) . . ?
C44 N5 C45 112.2(4) . . ?
C45 N5 In14 111.2(3) . . ?
C45 N5 C43 109.2(4) . . ?
C31 N6 In13 111.1(3) . . ?
C31 N6 C47 109.9(5) . . ?
C31 N6 C52 111.1(4) . . ?
C47 N6 In13 107.5(3) . . ?
C52 N6 In13 105.5(3) . . ?
C52 N6 C47 111.6(4) . . ?
C18 N7 In1 105.4(11) . . ?
C18 N7 C74 110.1(12) . . ?
C74 N7 In1 101.5(7) . . ?
C81 N7 In1 112.0(6) . . ?
C81 N7 C18 121.3(14) . . ?
C81 N7 C74 104.8(9) . . ?
C74A N7 In1 108.3(5) . . ?
C74A N7 C81A 114.8(6) . . ?
C74A N7 C18A 112.7(7) . . ?
C81A N7 In1 104.4(4) . . ?
C18A N7 In1 109.4(6) . . ?
C18A N7 C81A 106.8(8) . . ?
O7 C2 O15 125.8(4) . . ?
O7 C2 C4 117.7(4) . . ?
O15 C2 C4 116.5(4) . . ?
C4 C3 H3 119.6 . . ?
C36 C3 H3 119.6 . . ?
C36 C3 C4 120.8(4) . . ?
C3 C4 C2 120.2(4) . . ?
C25 C4 C2 119.9(4) . . ?
C25 C4 C3 120.0(4) . . ?
O14 C5 H5A 111.6 . . ?
O14 C5 H5B 111.6 . . ?
O14 C5 C18 101.0(15) . . ?
H5A C5 H5B 109.4 . . ?
C18 C5 H5A 111.6 . . ?
C18 C5 H5B 111.6 . . ?
O26 C6 H6A 110.0 . . ?
O26 C6 H6B 110.0 . . ?
O26 C6 C9 108.4(4) . . ?
H6A C6 H6B 108.4 . . ?
C9 C6 H6A 110.0 . . ?
C9 C6 H6B 110.0 . . ?
O5 C7 H7A 109.8 . . ?
O5 C7 H7B 109.8 . . ?
O5 C7 C10 109.5(4) . . ?
H7A C7 H7B 108.2 . . ?
C10 C7 H7A 109.8 . . ?
C10 C7 H7B 109.8 . . ?
O16 C8 H8A 109.6 . . ?
O16 C8 H8B 109.6 . . ?
O16 C8 C37 110.4(4) . . ?
H8A C8 H8B 108.1 . . ?
C37 C8 H8A 109.6 . . ?
C37 C8 H8B 109.6 . . ?
N1 C9 C6 111.5(4) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C6 C9 H9A 109.3 . . ?
C6 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C7 113.5(4) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C7 C10 H10A 108.9 . . ?
C7 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O9 C11 H11A 109.4 . . ?
O9 C11 H11B 109.4 . . ?
O9 C11 C15 111.0(3) . . ?
H11A C11 H11B 108.0 . . ?
C15 C11 H11A 109.4 . . ?
C15 C11 H11B 109.4 . . ?
O17 C12 H12A 109.7 . . ?
O17 C12 H12B 109.7 . . ?
O17 C12 C20 109.7(4) . . ?
H12A C12 H12B 108.2 . . ?
C20 C12 H12A 109.7 . . ?
C20 C12 H12B 109.7 . . ?
O8 C13 H13A 109.8 . . ?
O8 C13 H13B 109.8 . . ?
O8 C13 C14 109.5(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N2 C14 C13 113.3(3) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C11 110.6(4) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O31 C16 C46 122.0(16) . . ?
O38 C16 O31 122.0(15) . . ?
O38 C16 C46 115.9(16) . . ?
O27 C17 C28 113.7(4) . . ?
O43 C17 O27 125.6(4) . . ?
O43 C17 C28 120.7(4) . . ?
N7 C18 C5 114(2) . . ?
N7 C18 H18A 108.9 . . ?
N7 C18 H18B 108.9 . . ?
C5 C18 H18A 108.9 . . ?
C5 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O13 C19 H19A 109.7 . . ?
O13 C19 H19B 109.7 . . ?
O13 C19 C45 109.6(3) . . ?
H19A C19 H19B 108.2 . . ?
C45 C19 H19A 109.7 . . ?
C45 C19 H19B 109.7 . . ?
N3 C20 C12 110.3(4) . . ?
N3 C20 H20A 109.6 . . ?
N3 C20 H20B 109.6 . . ?
C12 C20 H20A 109.6 . . ?
C12 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O29 C21 H21A 109.5 . . ?
O29 C21 H21B 109.5 . . ?
O29 C21 C31 110.8(4) . . ?
H21A C21 H21B 108.1 . . ?
C31 C21 H21A 109.5 . . ?
C31 C21 H21B 109.5 . . ?
O44 C24 C58 118(2) . . ?
O45 C24 O44 119(2) . . ?
O45 C24 C58 123(2) . . ?
C4 C25 H25 120.1 . . ?
C4 C25 C66 119.7(4) . . ?
C66 C25 H25 120.1 . . ?
O24 C26 H26A 109.2 . . ?
O24 C26 H26B 109.2 . . ?
O24 C26 C55 111.9(4) . . ?
H26A C26 H26B 107.9 . . ?
C55 C26 H26A 109.2 . . ?
C55 C26 H26B 109.2 . . ?
O33 C27 O36 120.9(4) . . ?
O33 C27 C88 116.1(5) . . ?
O33 C27 C88A 127.6(7) . . ?
O36 C27 C88 122.8(5) . . ?
O36 C27 C88A 111.5(7) . . ?
C48 C28 C17 120.5(4) . . ?
C48 C28 C64 118.8(5) . . ?
C64 C28 C17 120.7(5) . . ?
O28 C29 H29A 109.7 . . ?
O28 C29 H29B 109.7 . . ?
O28 C29 C44 109.7(4) . . ?
H29A C29 H29B 108.2 . . ?
C44 C29 H29A 109.7 . . ?
C44 C29 H29B 109.7 . . ?
O18 C30 H30A 110.0 . . ?
O18 C30 H30B 110.0 . . ?
O18 C30 C32 108.3(4) . . ?
H30A C30 H30B 108.4 . . ?
C32 C30 H30A 110.0 . . ?
C32 C30 H30B 110.0 . . ?
N6 C31 C21 113.6(4) . . ?
N6 C31 H31A 108.9 . . ?
N6 C31 H31B 108.9 . . ?
C21 C31 H31A 108.9 . . ?
C21 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N4 C32 C30 112.0(4) . . ?
N4 C32 H32A 109.2 . . ?
N4 C32 H32B 109.2 . . ?
C30 C32 H32A 109.2 . . ?
C30 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N2 C33 H33A 109.7 . . ?
N2 C33 H33B 109.7 . . ?
N2 C33 C35 109.8(4) . . ?
H33A C33 H33B 108.2 . . ?
C35 C33 H33A 109.7 . . ?
C35 C33 H33B 109.7 . . ?
O40 C34 C38 117.9(5) . . ?
O46 C34 O40 125.2(5) . . ?
O46 C34 C38 116.9(5) . . ?
O34 C35 C33 108.5(4) . . ?
O34 C35 H35A 110.0 . . ?
O34 C35 H35B 110.0 . . ?
C33 C35 H35A 110.0 . . ?
C33 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C3 C36 H36 121.3 . . ?
C65 C36 C3 117.4(5) . . ?
C65 C36 H36 121.3 . . ?
N3 C37 C8 113.7(4) . . ?
N3 C37 H37A 108.8 . . ?
N3 C37 H37B 108.8 . . ?
C8 C37 H37A 108.8 . . ?
C8 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C54 C38 C34 120.8(5) . . ?
C72 C38 C34 120.4(5) . . ?
C72 C38 C54 118.8(5) . . ?
O39 C39 H39A 110.3 . . ?
O39 C39 H39B 110.3 . . ?
O39 C39 C50 107.3(4) . . ?
H39A C39 H39B 108.5 . . ?
C50 C39 H39A 110.3 . . ?
C50 C39 H39B 110.3 . . ?
N1 C40 H40A 109.4 . . ?
N1 C40 H40B 109.4 . . ?
N1 C40 C69 111.0(4) . . ?
H40A C40 H40B 108.0 . . ?
C69 C40 H40A 109.4 . . ?
C69 C40 H40B 109.4 . . ?
O30 C41 H41A 109.7 . . ?
O30 C41 H41B 109.7 . . ?
O30 C41 C52 109.6(4) . . ?
H41A C41 H41B 108.2 . . ?
C52 C41 H41A 109.7 . . ?
C52 C41 H41B 109.7 . . ?
N4 C42 H42A 109.6 . . ?
N4 C42 H42B 109.6 . . ?
N4 C42 C63 110.4(4) . . ?
H42A C42 H42B 108.1 . . ?
C63 C42 H42A 109.6 . . ?
C63 C42 H42B 109.6 . . ?
N5 C43 H43A 109.4 . . ?
N5 C43 H43B 109.4 . . ?
N5 C43 C56 111.2(4) . . ?
H43A C43 H43B 108.0 . . ?
C56 C43 H43A 109.4 . . ?
C56 C43 H43B 109.4 . . ?
N5 C44 C29 109.9(4) . . ?
N5 C44 H44A 109.7 . . ?
N5 C44 H44B 109.7 . . ?
C29 C44 H44A 109.7 . . ?
C29 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N5 C45 C19 114.6(4) . . ?
N5 C45 H45A 108.6 . . ?
N5 C45 H45B 108.6 . . ?
C19 C45 H45A 108.6 . . ?
C19 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C62 C46 C16 118.8(11) . . ?
C62 C46 C71 120.7(8) . . ?
C71 C46 C16 120.6(12) . . ?
N6 C47 H47A 109.8 . . ?
N6 C47 H47B 109.8 . . ?
N6 C47 C53 109.6(4) . . ?
H47A C47 H47B 108.2 . . ?
C53 C47 H47A 109.8 . . ?
C53 C47 H47B 109.8 . . ?
C28 C48 H48 119.3 . . ?
C68 C48 C28 121.4(5) . . ?
C68 C48 H48 119.3 . . ?
N3 C50 C39 111.1(4) . . ?
N3 C50 H50A 109.4 . . ?
N3 C50 H50B 109.4 . . ?
C39 C50 H50A 109.4 . . ?
C39 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C54 C51 H51 121.3 . . ?
C70 C51 H51 121.3 . . ?
C70 C51 C54 117.3(5) . . ?
N6 C52 C41 110.2(4) . . ?
N6 C52 H52A 109.6 . . ?
N6 C52 H52B 109.6 . . ?
C41 C52 H52A 109.6 . . ?
C41 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
O42 C53 C47 109.7(5) . . ?
O42 C53 H53A 109.7 . . ?
O42 C53 H53B 109.7 . . ?
C47 C53 H53A 109.7 . . ?
C47 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C38 C54 H54 119.4 . . ?
C51 C54 C38 121.2(6) . . ?
C51 C54 H54 119.4 . . ?
N4 C55 C26 113.8(4) . . ?
N4 C55 H55A 108.8 . . ?
N4 C55 H55B 108.8 . . ?
C26 C55 H55A 108.8 . . ?
C26 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
O37 C56 C43 109.0(5) . . ?
O37 C56 H56A 109.9 . . ?
O37 C56 H56B 109.9 . . ?
C43 C56 H56A 109.9 . . ?
C43 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C59 C58 C24 121.7(12) . . ?
C59 C58 C23 120.0 . . ?
C23 C58 C24 118.3(12) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C22 120.0 . . ?
C22 C60 H60 120.0 . . ?
C60 C22 C61 120.0 . . ?
F7 C22 C60 115.0(10) . . ?
F7 C22 C61 124.9(10) . . ?
C22 C61 H61 120.0 . . ?
C23 C61 C22 120.0 . . ?
C23 C61 H61 120.0 . . ?
C58 C23 H23 120.0 . . ?
C61 C23 C58 120.0 . . ?
C61 C23 H23 120.0 . . ?
C46 C62 H62 120.1 . . ?
C77 C62 C46 119.9(8) . . ?
C77 C62 H62 120.1 . . ?
O25 C63 C42 109.8(4) . . ?
O25 C63 H63A 109.7 . . ?
O25 C63 H63B 109.7 . . ?
C42 C63 H63A 109.7 . . ?
C42 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C28 C64 H64 119.9 . . ?
C28 C64 C84 120.2(6) . . ?
C84 C64 H64 119.9 . . ?
F1 C65 C36 117.7(5) . . ?
F1 C65 C66 118.9(5) . . ?
C36 C65 C66 123.4(5) . . ?
C25 C66 H66 120.7 . . ?
C65 C66 C25 118.7(5) . . ?
C65 C66 H66 120.7 . . ?
C48 C68 H68 121.1 . . ?
C79 C68 C48 117.8(6) . . ?
C79 C68 H68 121.1 . . ?
O41 C69 C40 108.7(4) . . ?
O41 C69 H69A 109.9 . . ?
O41 C69 H69B 109.9 . . ?
C40 C69 H69A 109.9 . . ?
C40 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
C51 C70 F2 118.0(5) . . ?
C76 C70 F2 117.6(7) . . ?
C76 C70 C51 124.4(6) . . ?
C46 C71 H71 120.0 . . ?
C46 C71 C86 120.0(9) . . ?
C86 C71 H71 120.0 . . ?
C38 C72 H72 119.5 . . ?
C38 C72 C76 120.9(6) . . ?
C76 C72 H72 119.5 . . ?
O32 C73 H73A 104.9 . . ?
O32 C73 H73B 104.9 . . ?
H73A C73 H73B 105.8 . . ?
C74 C73 O32 129.5(18) . . ?
C74 C73 H73A 104.9 . . ?
C74 C73 H73B 104.9 . . ?
N7 C74 H73C 106.9 . . ?
N7 C74 H73D 106.9 . . ?
C73 C74 N7 121.9(18) . . ?
C73 C74 H73C 106.9 . . ?
C73 C74 H73D 106.9 . . ?
H73C C74 H73D 106.7 . . ?
O23 C75 H75A 108.7 . . ?
O23 C75 H75B 108.7 . . ?
O23 C75 C81 114.4(11) . . ?
H75A C75 H75B 107.6 . . ?
C81 C75 H75A 108.7 . . ?
C81 C75 H75B 108.7 . . ?
C70 C76 C72 117.3(7) . . ?
C70 C76 H76 121.3 . . ?
C72 C76 H76 121.3 . . ?
C62 C77 H77 121.4 . . ?
C83 C77 C62 117.2(9) . . ?
C83 C77 H77 121.4 . . ?
F3 C79 C84 118.0(6) . . ?
C68 C79 F3 118.7(6) . . ?
C68 C79 C84 123.3(5) . . ?
N7 C81 H81A 108.0 . . ?
N7 C81 H81B 108.0 . . ?
C75 C81 N7 117.2(10) . . ?
C75 C81 H81A 108.0 . . ?
C75 C81 H81B 108.0 . . ?
H81A C81 H81B 107.2 . . ?
C77 C83 F5 118.4(9) . . ?
C77 C83 C86 126.0(9) . . ?
C86 C83 F5 115.5(8) . . ?
C64 C84 H84 120.8 . . ?
C79 C84 C64 118.4(6) . . ?
C79 C84 H84 120.8 . . ?
C71 C86 H86 121.9 . . ?
C83 C86 C71 116.3(9) . . ?
C83 C86 H86 121.9 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C1 120.0 . . ?
C1 C87 H87 120.0 . . ?
C87 C88 C27 119.9(5) . . ?
C87 C88 C89 120.0 . . ?
C89 C88 C27 119.9(5) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
F6 C91 C90 121.0(7) . . ?
F6 C91 C1 119.0(7) . . ?
C90 C91 C1 120.0 . . ?
C87 C1 H1 120.0 . . ?
C91 C1 C87 120.0 . . ?
C91 C1 H1 120.0 . . ?
O21 C92 H92A 109.5 . . ?
O21 C92 H92B 109.5 . . ?
O21 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O19 C57 H57A 109.5 . . ?
O19 C57 H57B 109.5 . . ?
O19 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H93A O93 H93B 104.5 . . ?
H95A O95 H95B 104.5 . . ?
C88A C87A H87A 120.0 . . ?
C88A C87A C1A 120.0 . . ?
C1A C87A H87A 120.0 . . ?
C87A C88A C27 119.5(10) . . ?
C87A C88A C89A 120.0 . . ?
C89A C88A C27 120.2(10) . . ?
C88A C89A H89A 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
F6A C91A C90A 119.2(12) . . ?
F6A C91A C1A 120.8(12) . . ?
C1A C91A C90A 120.0 . . ?
C87A C1A H1A 120.0 . . ?
C91A C1A C87A 120.0 . . ?
C91A C1A H1A 120.0 . . ?
C85A C49A C82A 120.0 . . ?
C85A C49A C67A 119.6(8) . . ?
C82A C49A C67A 120.3(8) . . ?
C49A C85A H85A 120.0 . . ?
C49A C85A C78A 120.0 . . ?
C78A C85A H85A 120.0 . . ?
C85A C78A H78A 120.0 . . ?
C85A C78A C80A 120.0 . . ?
C80A C78A H78A 120.0 . . ?
F4A C80A C78A 119.6(8) . . ?
F4A C80A C94A 119.8(8) . . ?
C94A C80A C78A 120.0 . . ?
C80A C94A H94A 120.0 . . ?
C80A C94A C82A 120.0 . . ?
C82A C94A H94A 120.0 . . ?
C49A C82A H82A 120.0 . . ?
C94A C82A C49A 120.0 . . ?
C94A C82A H82A 120.0 . . ?
C67A O47A H47C 109.5 . . ?
O35 C67A C49A 129(4) . . ?
O35 C67A O47A 114(4) . . ?
O47A C67A C49A 116.0(18) . . ?
O32 C73A H73E 109.5 . . ?
O32 C73A H73F 109.5 . . ?
O32 C73A C74A 110.8(6) . . ?
H73E C73A H73F 108.1 . . ?
C74A C73A H73E 109.5 . . ?
C74A C73A H73F 109.5 . . ?
N7 C74A C73A 117.2(7) . . ?
N7 C74A H74A 108.0 . . ?
N7 C74A H74B 108.0 . . ?
C73A C74A H74A 108.0 . . ?
C73A C74A H74B 108.0 . . ?
H74A C74A H74B 107.2 . . ?
N7 C81A H81C 108.3 . . ?
N7 C81A H81D 108.3 . . ?
H81C C81A H81D 107.4 . . ?
C75A C81A N7 115.9(7) . . ?
C75A C81A H81C 108.3 . . ?
C75A C81A H81D 108.3 . . ?
O23 C75A C81A 117.5(7) . . ?
O23 C75A H75C 107.9 . . ?
O23 C75A H75D 107.9 . . ?
C81A C75A H75C 107.9 . . ?
C81A C75A H75D 107.9 . . ?
H75C C75A H75D 107.2 . . ?
O14 C5A H5AA 108.6 . . ?
O14 C5A H5AB 108.6 . . ?
O14 C5A C18A 114.6(7) . . ?
H5AA C5A H5AB 107.6 . . ?
C18A C5A H5AA 108.6 . . ?
C18A C5A H5AB 108.6 . . ?
N7 C18A C5A 110.1(11) . . ?
N7 C18A H18C 109.6 . . ?
N7 C18A H18D 109.6 . . ?
C5A C18A H18C 109.6 . . ?
C5A C18A H18D 109.6 . . ?
H18C C18A H18D 108.2 . . ?
C16A O31A In11 91(2) . . ?
C16A O38A In11 95(2) . . ?
O31A C16A C46A 113(3) . . ?
O38A C16A O31A 115(3) . . ?
O38A C16A C46A 132(3) . . ?
C71A C46A C16A 117(2) . . ?
C71A C46A C62A 120.0 . . ?
C62A C46A C16A 123(2) . . ?
C46A C71A H71A 120.0 . . ?
C86A C71A C46A 120.0 . . ?
C86A C71A H71A 120.0 . . ?
C71A C86A H86A 120.0 . . ?
C71A C86A C83A 120.0 . . ?
C83A C86A H86A 120.0 . . ?
F5A C83A C86A 119.6(11) . . ?
F5A C83A C77A 120.4(11) . . ?
C77A C83A C86A 120.0 . . ?
C83A C77A H77A 120.0 . . ?
C83A C77A C62A 120.0 . . ?
C62A C77A H77A 120.0 . . ?
C46A C62A H62A 120.0 . . ?
C77A C62A C46A 120.0 . . ?
C77A C62A H62A 120.0 . . ?
O44A C24A O45A 120.6(17) . . ?
O44A C24A C58A 126.3(16) . . ?
O45A C24A C58A 113.0(14) . . ?
C24A O44A In15 87.9(12) . . ?
C24A O45A In15 94.5(10) . . ?
C59A C58A C24A 119.2(8) . . ?
C59A C58A C23A 120.0 . . ?
C23A C58A C24A 120.8(8) . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C22A C60A C59A 120.0 . . ?
C22A C60A H60A 120.0 . . ?
C61A C22A C60A 120.0 . . ?
F7A C22A C60A 115.7(8) . . ?
F7A C22A C61A 124.3(8) . . ?
C22A C61A H61A 120.0 . . ?
C22A C61A C23A 120.0 . . ?
C23A C61A H61A 120.0 . . ?
C58A C23A H23A 120.0 . . ?
C61A C23A C58A 120.0 . . ?
C61A C23A H23A 120.0 . . ?
C67B O35A H35C 109.5 . . ?
C85B C49B C82B 120.0 . . ?
C85B C49B C67B 119.4(4) . . ?
C82B C49B C67B 120.6(4) . . ?
C49B C85B H85B 120.0 . . ?
C49B C85B C78B 120.0 . . ?
C78B C85B H85B 120.0 . . ?
C85B C78B H78B 120.0 . . ?
C80B C78B C85B 120.0 . . ?
C80B C78B H78B 120.0 . . ?
F4B C80B C78B 119.9(5) . . ?
F4B C80B C94B 120.1(5) . . ?
C94B C80B C78B 120.0 . . ?
C80B C94B H94B 120.0 . . ?
C82B C94B C80B 120.0 . . ?
C82B C94B H94B 120.0 . . ?
C49B C82B H82B 120.0 . . ?
C94B C82B C49B 120.0 . . ?
C94B C82B H82B 120.0 . . ?
C67B O47B In11 127.3(5) . . ?
O35A C67B C49B 118.5(5) . . ?
O35A C67B O47B 126.1(6) . . ?
O47B C67B C49B 115.4(6) . . ?

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
In1 O14 C5 C18 -25.7(19) . . . . ?
In1 O14 C5A C18A -26.1(12) . . . . ?
In1 O23 C75 C81 13.0(18) . . . . ?
In1 O23 C75A C81A -13.5(11) . . . . ?
In1 O24 C26 C55 -135.0(4) . . . . ?
In1 O32 C73 C74 19(2) . . . . ?
In1 O32 C73A C74A -34.5(7) . . . . ?
In1 N7 C18 C5 -50.0(19) . . . . ?
In1 N7 C74 C73 -12(2) . . . . ?
In1 N7 C81 C75 10.1(17) . . . . ?
In1 N7 C74A C73A -18.2(9) . . . . ?
In1 N7 C81A C75A 32.9(9) . . . . ?
In1 N7 C18A C5A -37.5(10) . . . . ?
In2 O7 C2 O15 26.4(6) . . . . ?
In2 O7 C2 C4 -152.7(3) . . . . ?
In2 O8 C13 C14 -152.4(3) . . . . ?
In2 O14 C5 C18 -171.4(10) . . . . ?
In2 O14 C5A C18A -166.9(7) . . . . ?
In3 O29 C21 C31 -148.2(3) . . . . ?
In4 O13 C19 C45 148.5(3) . . . . ?
In4 O16 C8 C37 147.9(3) . . . . ?
In5 O5 C7 C10 122.5(4) . . . . ?
In5 O9 C11 C15 95.5(4) . . . . ?
In5 O15 C2 O7 7.8(6) . . . . ?
In5 O15 C2 C4 -173.0(3) . . . . ?
In5 O27 C17 O43 23.4(7) . . . . ?
In5 O27 C17 C28 -156.2(3) . . . . ?
In6 O17 C12 C20 -90.5(4) . . . . ?
In6 O18 C30 C32 -15.1(6) . . . . ?
In6 O24 C26 C55 41.3(5) . . . . ?
In6 O25 C63 C42 30.2(5) . . . . ?
In6 N4 C32 C30 -47.8(5) . . . . ?
In6 N4 C42 C63 45.3(4) . . . . ?
In6 N4 C55 C26 23.4(5) . . . . ?
In7 O5 C7 C10 -44.8(4) . . . . ?
In7 O26 C6 C9 25.5(5) . . . . ?
In7 O30 C41 C52 87.7(5) . . . . ?
In7 N1 C9 C6 43.4(5) . . . . ?
In7 N1 C10 C7 -25.6(4) . . . . ?
In7 N1 C40 C69 -45.8(5) . . . . ?
In7 O41 C69 C40 -27.9(6) . . . . ?
In8 O8 C13 C14 -28.9(4) . . . . ?
In8 O9 C11 C15 -33.1(4) . . . . ?
In8 O34 C35 C33 -58.2(4) . . . . ?
In8 N2 C14 C13 -43.4(4) . . . . ?
In8 N2 C15 C11 -41.2(4) . . . . ?
In8 N2 C33 C35 -27.2(4) . . . . ?
In9 O8 C13 C14 81.9(3) . . . . ?
In9 O13 C19 C45 -78.8(4) . . . . ?
In9 O32 C73 C74 135(2) . . . . ?
In9 O32 C73A C74A 116.0(6) . . . . ?
In9 O33 C27 O36 11.6(5) . . . . ?
In9 O33 C27 C88 -163.6(6) . . . . ?
In9 O33 C27 C88A -167.2(12) . . . . ?
In9 O36 C27 O33 -12.1(5) . . . . ?
In9 O36 C27 C88 162.8(6) . . . . ?
In9 O36 C27 C88A 166.9(10) . . . . ?
In10 O18 C30 C32 164.0(3) . . . . ?
In10 O26 C6 C9 178.1(3) . . . . ?
In11 O23 C75 C81 -176.8(9) . . . . ?
In11 O23 C75A C81A -163.9(6) . . . . ?
In11 O25 C63 C42 157.9(3) . . . . ?
In11 O31 C16 O38 3.0(8) . . . . ?
In11 O31 C16 C46 -174.0(8) . . . . ?
In11 O35 C67A C49A -149(7) . . . . ?
In11 O35 C67A O47A 42(10) . . . . ?
In11 O38 C16 O31 -2.9(8) . . . . ?
In11 O38 C16 C46 174.2(7) . . . . ?
In11 O31A C16A O38A -5.8(11) . . . . ?
In11 O31A C16A C46A 174.4(10) . . . . ?
In11 O38A C16A O31A 6.0(11) . . . . ?
In11 O38A C16A C46A -174.3(11) . . . . ?
In11 O47B C67B O35A -20.2(12) . . . . ?
In11 O47B C67B C49B 157.3(5) . . . . ?
In12 O16 C8 C37 32.5(4) . . . . ?
In12 O17 C12 C20 41.4(4) . . . . ?
In12 O39 C39 C50 58.6(5) . . . . ?
In12 N3 C20 C12 39.6(4) . . . . ?
In12 N3 C37 C8 44.1(4) . . . . ?
In12 N3 C50 C39 27.5(6) . . . . ?
In13 O29 C21 C31 -30.5(5) . . . . ?
In13 O30 C41 C52 -43.2(4) . . . . ?
In13 O42 C53 C47 -58.6(5) . . . . ?
In13 N6 C31 C21 -44.7(5) . . . . ?
In13 N6 C47 C53 -24.8(6) . . . . ?
In13 N6 C52 C41 -41.0(4) . . . . ?
In14 O13 C19 C45 30.8(4) . . . . ?
In14 O28 C29 C44 43.9(5) . . . . ?
In14 O37 C56 C43 58.9(4) . . . . ?
In14 N5 C43 C56 23.4(5) . . . . ?
In14 N5 C44 C29 39.3(5) . . . . ?
In14 N5 C45 C19 42.8(5) . . . . ?
In15 O16 C8 C37 -75.6(4) . . . . ?
In15 O28 C29 C44 -84.8(5) . . . . ?
In15 O29 C21 C31 80.2(5) . . . . ?
In15 O44 C24 O45 -5.8(14) . . . . ?
In15 O44 C24 C58 170.2(14) . . . . ?
In15 O45 C24 O44 6.7(17) . . . . ?
In15 O45 C24 C58 -169.1(14) . . . . ?
O5 C7 C10 N1 46.3(5) . . . . ?
O7 C2 C4 C3 15.8(6) . . . . ?
O7 C2 C4 C25 -163.0(4) . . . . ?
O8 C13 C14 N2 49.0(5) . . . . ?
O9 C11 C15 N2 50.8(5) . . . . ?
O13 C19 C45 N5 -49.8(6) . . . . ?
O14 C5 C18 N7 50(2) . . . . ?
O14 C5A C18A N7 43.1(14) . . . . ?
O15 C2 C4 C3 -163.4(4) . . . . ?
O15 C2 C4 C25 17.8(6) . . . . ?
O16 C8 C37 N3 -52.6(5) . . . . ?
O17 C12 C20 N3 -55.2(5) . . . . ?
O18 C30 C32 N4 42.0(6) . . . . ?
O23 C75 C81 N7 -15(2) . . . . ?
O24 C26 C55 N4 -43.1(6) . . . . ?
O26 C6 C9 N1 -45.6(6) . . . . ?
O27 C17 C28 C48 16.0(7) . . . . ?
O27 C17 C28 C64 -164.1(5) . . . . ?
O28 C29 C44 N5 -56.8(6) . . . . ?
O29 C21 C31 N6 50.7(6) . . . . ?
O30 C41 C52 N6 57.8(5) . . . . ?
O31 C16 C46 C62 0.7(11) . . . . ?
O31 C16 C46 C71 179.9(8) . . . . ?
O32 C73 C74 N7 -4(3) . . . . ?
O32 C73A C74A N7 35.2(10) . . . . ?
O33 C27 C88 C87 179.3(5) . . . . ?
O33 C27 C88 C89 3.4(9) . . . . ?
O33 C27 C88A C87A 175.3(7) . . . . ?
O33 C27 C88A C89A 1.9(18) . . . . ?
O36 C27 C88 C87 4.1(9) . . . . ?
O36 C27 C88 C89 -171.7(5) . . . . ?
O36 C27 C88A C87A -3.6(13) . . . . ?
O36 C27 C88A C89A -177.0(9) . . . . ?
O38 C16 C46 C62 -176.4(8) . . . . ?
O38 C16 C46 C71 2.8(11) . . . . ?
O39 C39 C50 N3 -58.9(6) . . . . ?
O40 C34 C38 C54 -166.3(5) . . . . ?
O40 C34 C38 C72 13.2(9) . . . . ?
N1 C40 C69 O41 48.9(6) . . . . ?
O43 C17 C28 C48 -163.6(5) . . . . ?
O43 C17 C28 C64 16.2(8) . . . . ?
O44 C24 C58 C59 175.9(11) . . . . ?
O44 C24 C58 C23 -7.3(18) . . . . ?
O45 C24 C58 C59 -8(2) . . . . ?
O45 C24 C58 C23 168.6(14) . . . . ?
N2 C33 C35 O34 58.6(5) . . . . ?
O46 C34 C38 C54 14.9(8) . . . . ?
O46 C34 C38 C72 -165.6(6) . . . . ?
N4 C42 C63 O25 -51.5(6) . . . . ?
F1 C65 C66 C25 179.4(6) . . . . ?
F2 C70 C76 C72 178.3(8) . . . . ?
N5 C43 C56 O37 -56.6(6) . . . . ?
N6 C47 C53 O42 56.6(7) . . . . ?
N7 C81A C75A O23 -16.1(13) . . . . ?
C2 C4 C25 C66 177.6(5) . . . . ?
C3 C4 C25 C66 -1.2(8) . . . . ?
C3 C36 C65 F1 -179.9(6) . . . . ?
C3 C36 C65 C66 -0.5(10) . . . . ?
C4 C3 C36 C65 0.1(8) . . . . ?
C4 C25 C66 C65 0.8(9) . . . . ?
C9 N1 C10 C7 92.0(5) . . . . ?
C9 N1 C40 C69 -163.2(4) . . . . ?
C10 N1 C9 C6 -73.6(5) . . . . ?
C10 N1 C40 C69 71.3(5) . . . . ?
F3 C79 C84 C64 179.3(7) . . . . ?
C14 N2 C15 C11 -159.8(4) . . . . ?
C14 N2 C33 C35 92.7(5) . . . . ?
C15 N2 C14 C13 73.5(5) . . . . ?
C15 N2 C33 C35 -143.5(4) . . . . ?
C16 C46 C62 C77 -179.7(8) . . . . ?
C16 C46 C71 C86 179.3(8) . . . . ?
C17 C28 C48 C68 178.8(5) . . . . ?
C17 C28 C64 C84 -179.8(6) . . . . ?
C18 N7 C74 C73 -123(2) . . . . ?
C18 N7 C81 C75 135.7(17) . . . . ?
C20 N3 C37 C8 -72.3(5) . . . . ?
C20 N3 C50 C39 143.5(5) . . . . ?
C24 C58 C59 C60 176.7(13) . . . . ?
C24 C58 C23 C61 -176.8(13) . . . . ?
C27 C88 C89 C90 175.8(9) . . . . ?
C27 C88A C89A C90A 173.3(17) . . . . ?
C28 C48 C68 C79 2.2(9) . . . . ?
C28 C64 C84 C79 -0.4(12) . . . . ?
C31 N6 C47 C53 96.2(6) . . . . ?
C31 N6 C52 C41 -161.5(4) . . . . ?
C32 N4 C42 C63 161.7(4) . . . . ?
C32 N4 C55 C26 -94.7(5) . . . . ?
C33 N2 C14 C13 -164.1(4) . . . . ?
C33 N2 C15 C11 77.5(5) . . . . ?
C34 C38 C54 C51 177.7(5) . . . . ?
C34 C38 C72 C76 -178.1(7) . . . . ?
C36 C3 C4 C2 -178.1(5) . . . . ?
C36 C3 C4 C25 0.7(7) . . . . ?
C36 C65 C66 C25 0.1(11) . . . . ?
C37 N3 C20 C12 158.3(4) . . . . ?
C37 N3 C50 C39 -92.8(5) . . . . ?
C38 C72 C76 C70 -0.3(14) . . . . ?
F5 C83 C86 C71 179.2(8) . . . . ?
C40 N1 C9 C6 160.8(4) . . . . ?
C40 N1 C10 C7 -143.4(4) . . . . ?
C42 N4 C32 C30 -162.9(4) . . . . ?
C42 N4 C55 C26 139.2(4) . . . . ?
C43 N5 C44 C29 -76.9(5) . . . . ?
C43 N5 C45 C19 161.3(4) . . . . ?
C44 N5 C43 C56 138.4(5) . . . . ?
C44 N5 C45 C19 -75.3(5) . . . . ?
C45 N5 C43 C56 -97.5(5) . . . . ?
C45 N5 C44 C29 160.7(4) . . . . ?
C46 C62 C77 C83 1.0(12) . . . . ?
C46 C71 C86 C83 -0.2(13) . . . . ?
C47 N6 C31 C21 -163.5(4) . . . . ?
C47 N6 C52 C41 75.5(5) . . . . ?
C48 C28 C64 C84 0.1(9) . . . . ?
C48 C68 C79 F3 179.8(6) . . . . ?
C48 C68 C79 C84 -2.5(11) . . . . ?
C50 N3 C20 C12 -78.9(5) . . . . ?
C50 N3 C37 C8 164.6(4) . . . . ?
C51 C70 C76 C72 -0.5(14) . . . . ?
C52 N6 C31 C21 72.4(5) . . . . ?
C52 N6 C47 C53 -140.1(5) . . . . ?
C54 C38 C72 C76 1.4(12) . . . . ?
C54 C51 C70 F2 -178.7(5) . . . . ?
C54 C51 C70 C76 0.1(11) . . . . ?
C55 N4 C32 C30 69.8(5) . . . . ?
C55 N4 C42 C63 -71.2(5) . . . . ?
C58 C59 C60 C22 0.0 . . . . ?
C59 C58 C23 C61 0.0 . . . . ?
C59 C60 C22 C61 0.0 . . . . ?
C59 C60 C22 F7 -176.1(13) . . . . ?
C60 C22 C61 C23 0.0 . . . . ?
C22 C61 C23 C58 0.0 . . . . ?
C23 C58 C59 C60 0.0 . . . . ?
C62 C46 C71 C86 -1.5(12) . . . . ?
C62 C77 C83 F5 -179.5(8) . . . . ?
C62 C77 C83 C86 -2.8(14) . . . . ?
C64 C28 C48 C68 -1.1(8) . . . . ?
C68 C79 C84 C64 1.6(13) . . . . ?
C70 C51 C54 C38 1.1(9) . . . . ?
C71 C46 C62 C77 1.1(12) . . . . ?
C72 C38 C54 C51 -1.9(9) . . . . ?
C74 N7 C18 C5 59(2) . . . . ?
C74 N7 C81 C75 -99.1(15) . . . . ?
C77 C83 C86 C71 2.4(14) . . . . ?
C81 N7 C18 C5 -178.5(15) . . . . ?
C81 N7 C74 C73 105(2) . . . . ?
F6 C91 C1 C87 178.1(10) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C1 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 F6 -178.0(10) . . . . ?
C89 C90 C91 C1 0.0 . . . . ?
C90 C91 C1 C87 0.0 . . . . ?
C1 C87 C88 C27 -175.8(9) . . . . ?
C1 C87 C88 C89 0.0 . . . . ?
F7 C22 C61 C23 175.6(14) . . . . ?
F6A C91A C1A C87A 178.9(19) . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C88A C87A C1A C91A 0.0 . . . . ?
C88A C89A C90A C91A 0.0 . . . . ?
C89A C90A C91A F6A -178.9(18) . . . . ?
C89A C90A C91A C1A 0.0 . . . . ?
C90A C91A C1A C87A 0.0 . . . . ?
C1A C87A C88A C27 -173.4(17) . . . . ?
C1A C87A C88A C89A 0.0 . . . . ?
F4A C80A C94A C82A -171(3) . . . . ?
C49A C85A C78A C80A 0.0 . . . . ?
C85A C49A C82A C94A 0.0 . . . . ?
C85A C49A C67A O35 -161(4) . . . . ?
C85A C49A C67A O47A 8(5) . . . . ?
C85A C78A C80A F4A 171(3) . . . . ?
C85A C78A C80A C94A 0.0 . . . . ?
C78A C80A C94A C82A 0.0 . . . . ?
C80A C94A C82A C49A 0.0 . . . . ?
C82A C49A C85A C78A 0.0 . . . . ?
C82A C49A C67A O35 23(6) . . . . ?
C82A C49A C67A O47A -168(3) . . . . ?
C67A C49A C85A C78A -176(3) . . . . ?
C67A C49A C82A C94A 176(3) . . . . ?
C74A N7 C81A C75A -85.5(10) . . . . ?
C74A N7 C18A C5A 83.0(10) . . . . ?
C81A N7 C74A C73A 98.0(8) . . . . ?
C81A N7 C18A C5A -150.0(9) . . . . ?
C18A N7 C74A C73A -139.3(9) . . . . ?
C18A N7 C81A C75A 148.8(10) . . . . ?
O31A C16A C46A C71A -179.9(4) . . . . ?
O31A C16A C46A C62A 0.1(7) . . . . ?
O38A C16A C46A C71A 0.4(12) . . . . ?
O38A C16A C46A C62A -179.6(10) . . . . ?
C16A C46A C71A C86A -180.0(8) . . . . ?
C16A C46A C62A C77A 180.0(8) . . . . ?
F5A C83A C77A C62A 179.5(8) . . . . ?
C46A C71A C86A C83A 0.0 . . . . ?
C71A C46A C62A C77A 0.0 . . . . ?
C71A C86A C83A F5A -179.5(8) . . . . ?
C71A C86A C83A C77A 0.0 . . . . ?
C86A C83A C77A C62A 0.0 . . . . ?
C83A C77A C62A C46A 0.0 . . . . ?
C62A C46A C71A C86A 0.0 . . . . ?
C24A C58A C59A C60A 178.2(7) . . . . ?
C24A C58A C23A C61A -178.2(7) . . . . ?
O44A C24A O45A In15 11.7(6) . . . . ?
O44A C24A C58A C59A -179.9(4) . . . . ?
O44A C24A C58A C23A -1.7(7) . . . . ?
O45A C24A O44A In15 -10.9(6) . . . . ?
O45A C24A C58A C59A 0.2(9) . . . . ?
O45A C24A C58A C23A 178.3(7) . . . . ?
C58A C24A O44A In15 169.2(6) . . . . ?
C58A C24A O45A In15 -168.3(5) . . . . ?
C58A C59A C60A C22A 0.0 . . . . ?
C59A C58A C23A C61A 0.0 . . . . ?
C59A C60A C22A C61A 0.0 . . . . ?
C59A C60A C22A F7A 178.5(7) . . . . ?
C60A C22A C61A C23A 0.0 . . . . ?
C22A C61A C23A C58A 0.0 . . . . ?
C23A C58A C59A C60A 0.0 . . . . ?
F7A C22A C61A C23A -178.4(8) . . . . ?
F4B C80B C94B C82B -179.4(6) . . . . ?
C49B C85B C78B C80B 0.0 . . . . ?
C85B C49B C82B C94B 0.0 . . . . ?
C85B C49B C67B O35A 154.2(6) . . . . ?
C85B C49B C67B O47B -23.5(8) . . . . ?
C85B C78B C80B F4B 179.4(6) . . . . ?
C85B C78B C80B C94B 0.0 . . . . ?
C78B C80B C94B C82B 0.0 . . . . ?
C80B C94B C82B C49B 0.0 . . . . ?
C82B C49B C85B C78B 0.0 . . . . ?
C82B C49B C67B O35A -22.9(9) . . . . ?
C82B C49B C67B O47B 159.4(5) . . . . ?
C67B C49B C85B C78B -177.1(5) . . . . ?
C67B C49B C82B C94B 177.1(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 290 electrons were 
found in a volume of 1105Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH4O], 5[CH4O] per Asymmetric Unit 
which account for 288 electrons 
per unit cell.
;
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 -0.704 0.000 0.000 463.9 107.6 '6 MeOH'
2 -0.253 -0.753 0.500 641.1 182.0 '10 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOC-38_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pw2th
_database_code_depnum_ccdc_archive 'CCDC 2498687'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85.3 H122.6 In15 N7 O45, C7 H6 O2, 1.49(H2 O), [+ solvents]'
_chemical_formula_sum            'C96.30 H147.58 In15 N7 O52.49'
_chemical_formula_weight         3965.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6948(3)
_cell_length_b                   17.2125(2)
_cell_length_c                   24.8215(4)
_cell_angle_alpha                76.0650(10)
_cell_angle_beta                 87.6540(10)
_cell_angle_gamma                70.4950(10)
_cell_volume                     6128.91(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    59585
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.6420
_cell_measurement_theta_min      1.8730
_cell_oxdiff_angle_alpha         76.0648(12)
_cell_oxdiff_angle_beta          87.6536(14)
_cell_oxdiff_angle_gamma         70.4953(14)
_cell_oxdiff_length_a            15.6948(3)
_cell_oxdiff_length_b            17.2125(2)
_cell_oxdiff_length_c            24.8215(4)
_cell_oxdiff_measurement_reflns_used 59585
_cell_oxdiff_volume              6128.91(16)
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   A
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3859
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            138764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.594
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  25.00   0.50    7.33    --   -9.69  98.00 150.00  132
  2  ω    -22.00  42.00   0.50    7.33    --    9.85 -98.00  43.00  128
  3  ω    -22.00  25.00   0.50    7.33    --    9.85  98.00 150.00   94
  4  ω     -3.00  83.00   0.50    7.33    --    9.85  38.00  90.00  172
  5  ω    -18.00  42.00   0.50    7.33    --    9.85 -99.00 -60.00  120
  6  ω     -5.00  77.00   0.50    7.33    --    9.85  57.00 150.00  164
  7  ω    -63.00  22.00   0.50    7.33    --    9.85 -19.00-180.00  170
  8  ω     17.00  43.00   0.50    7.33    --    9.85  57.00 -30.00   52
  9  ω    -62.00  32.00   0.50    7.33    --    9.85 -77.00 -30.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230887000
_diffrn_orient_matrix_UB_12      -0.0440950000
_diffrn_orient_matrix_UB_13      0.0032539000
_diffrn_orient_matrix_UB_21      0.0144540000
_diffrn_orient_matrix_UB_22      0.0080059000
_diffrn_orient_matrix_UB_23      -0.0276204000
_diffrn_orient_matrix_UB_31      0.0395092000
_diffrn_orient_matrix_UB_32      0.0045575000
_diffrn_orient_matrix_UB_33      0.0097472000
_diffrn_oxdiff_digest_hkl        
;
01ccb8413049f0a82629c7a1e50f09f71de918
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30542
_reflns_number_total             38239
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1668
_refine_ls_number_reflns         38239
_refine_ls_number_restraints     1023
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+9.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C60A-C52A
 1.5 with sigma of 0.02
 O42A-C60A
 1.2 with sigma of 0.02
 O45A-C60A
 1.3 with sigma of 0.02
 C74A-C63A
 1.5 with sigma of 0.02
 O46A-C63A
 1.3 with sigma of 0.02
 O47A-C63A
 1.2 with sigma of 0.02
 C40A-C14A
 1.5 with sigma of 0.02
 O41A-C14A
 1.3 with sigma of 0.02
 O32A-C14A
 1.2 with sigma of 0.02
 N7-C55 = N7-C55A = N7-C59A = N7-C59 = N7-C45A = N7-C45
 1.45 with sigma of 0.02
 C61-C45 = C61A-C45A = C68A-C55A = C68-C55 = C59A-C58A = C59-C58
 1.54 with sigma of 0.02
 O16-C68A = O16-C68 = O21-C58A = O21-C58 = O26-C61 = O26-C61A
 1.4 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O32 \\sim O41 \\sim C14 \\sim C40 \\sim C47 \\sim C78 \\sim C86 \\sim C89 \\sim
C91 \\sim C40A \\sim C47A \\sim C78A \\sim C86A \\sim C89A \\sim C91A \\sim
O32A \\sim O41A \\sim C14A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O42 \\sim O45 \\sim C48 \\sim C49 \\sim C52 \\sim C60 \\sim C62 \\sim C66 \\sim
C79 \\sim O42A \\sim O45A \\sim C48A \\sim C49A \\sim C52A \\sim C60A \\sim
C62A \\sim C66A \\sim C79A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C83A \\sim C90A \\sim C92A \\sim C74A \\sim C88A \\sim C63A \\sim C85A \\sim
O46A \\sim O47A \\sim C83 \\sim O46 \\sim C63 \\sim O47 \\sim C74 \\sim C85
\\sim C90 \\sim C88 \\sim C92: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N7 \\sim C55 \\sim C58 \\sim C59 \\sim C68 \\sim C55A \\sim C68A \\sim C59A
\\sim C58A \\sim C45 \\sim C61 \\sim C45A \\sim C61A \\sim O26 \\sim O16 \\sim
O21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O42A)=Sof(O45A)=Sof(H45C)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=
 Sof(C52A)=Sof(C66A)=Sof(H66A)=Sof(C79A)=Sof(H79A)=Sof(C62A)=Sof(H62A)=
 Sof(C60A)=1-FVAR(1)
 Sof(O42)=Sof(O45)=Sof(H45)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C62)=
 Sof(H62)=Sof(C79)=Sof(H79)=Sof(C66)=Sof(H66)=Sof(C52)=Sof(C60)=FVAR(1)
 Sof(C90A)=Sof(H90A)=Sof(C92A)=Sof(H92A)=Sof(C88A)=Sof(H88A)=Sof(C85A)=
 Sof(H85A)=Sof(C74A)=Sof(C83A)=Sof(H83A)=Sof(O46A)=Sof(H46C)=Sof(C63A)=
 Sof(O47A)=1-FVAR(2)
 Sof(O46)=Sof(O47)=Sof(H47B)=Sof(C63)=Sof(C88)=Sof(H88)=Sof(C85)=Sof(H85)=
 Sof(C74)=Sof(C83)=Sof(H83)=Sof(C90)=Sof(H90)=Sof(C92)=Sof(H92)=FVAR(2)
 Sof(C86A)=Sof(H86A)=Sof(C78A)=Sof(H78A)=Sof(C47A)=Sof(H47A)=Sof(C40A)=
 Sof(C89A)=Sof(H89A)=Sof(C91A)=Sof(H91A)=Sof(O32A)=Sof(O41A)=Sof(C14A)=1-FVAR(3)
 Sof(O32)=Sof(O41)=Sof(C14)=Sof(C40)=Sof(C89)=Sof(H89)=Sof(C91)=Sof(H91)=
 Sof(C86)=Sof(H86)=Sof(C78)=Sof(H78)=Sof(C47)=Sof(H47)=FVAR(3)
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C59A)=
 Sof(H59C)=Sof(H59D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C45A)=Sof(H45D)=
 Sof(H45E)=Sof(C61A)=Sof(H61C)=Sof(H61D)=1-FVAR(4)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=FVAR(4)
 Fixed Sof: H14(0.2) H18(0.5) C81(0.8) H81A(0.8) H81B(0.8) H81C(0.8) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) O13(0.5) H13C(0.5) H13D(0.5) O48(0.2) H48B(0.2)
 H48C(0.2) O49(0.79) H49B(0.79) H49C(0.79)
 Fixed Y: C14(0.873311)
4.a Riding coordinates:
 O14(H14), O18(H18), O13(H13C,H13D), O48(H48B,H48C), O49(H49B,H49C)
4.b Ternary CH refined with riding coordinates:
 O12(H12)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17A,H17B), C93(H93A,H93B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,
 H38B), C39(H39A,H39B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C59(H59A,H59B),
  C61(H61A,H61B), C65(H65A,H65B), C68(H68A,H68B), C55A(H55C,H55D), C68A(H68C,
 H68D), C59A(H59C,H59D), C58A(H58C,H58D), C45A(H45D,H45E), C61A(H61C,H61D)
4.d Aromatic/amide H refined with riding coordinates:
 O(H), C22(H22), C67(H67), C71(H71), C75(H75), C41(H41), C89(H89), C91(H91),
 C86(H86), C78(H78), C47(H47), C49(H49), C48(H48), C62(H62), C79(H79), C66(H66),
  C64(H64), C69(H69), C80(H80), C84(H84), C77(H77), C72(H72), C50(H50),
 C54(H54), C87(H87), C82(H82), C73(H73), C70(H70), C51(H51), C37(H37), C76(H76),
  C88(H88), C85(H85), C83(H83), C90(H90), C92(H92), C48A(H48A), C49A(H49A),
 C66A(H66A), C79A(H79A), C62A(H62A), C90A(H90A), C92A(H92A), C88A(H88A),
 C85A(H85A), C83A(H83A), C86A(H86A), C78A(H78A), C47A(H47A), C89A(H89A),
 C91A(H91A)
4.e Fitted hexagon refined as free rotating group:
 C4(C22,C67,C71,C75,C41), C40(C89,C91,C86,C78,C47), C49(C48,C62,C79,C66,C52),
 C64(C57,C69,C80,C84,C77), C72(C50,C43,C54,C87,C82), C73(C70,C51,C29,C37,C76),
 C88(C85,C74,C83,C90,C92), C48A(C49A,C52A,C66A,C79A,C62A), C90A(C92A,C88A,C85A,
 C74A,C83A), C86A(C78A,C47A,C40A,C89A,C91A)
4.f Tetrahedral OH refined with riding coordinates:
 O44(H44), O45(H45), O47(H47B), O45A(H45C), O46A(H46C)
4.g Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In1 In 0.47975(2) 0.63234(2) 0.79968(2) 0.01324(4) Uani 1 1 d . . . . .
In2 In 0.69642(2) 0.56471(2) 0.71298(2) 0.01242(3) Uani 1 1 d . . . . .
In3 In 0.53862(2) 0.43200(2) 0.74475(2) 0.01347(4) Uani 1 1 d . . . . .
In4 In 0.36198(2) 0.61008(2) 0.68933(2) 0.01561(4) Uani 1 1 d . . . . .
In5 In 0.82098(2) 0.55047(2) 0.82599(2) 0.01572(4) Uani 1 1 d . . . . .
In6 In 0.63854(2) 0.73274(2) 0.76948(2) 0.01530(4) Uani 1 1 d . . . . .
In7 In 0.50170(2) 0.73702(2) 0.66636(2) 0.01715(4) Uani 1 1 d . . . . .
In8 In 0.55037(2) 0.55996(2) 0.61432(2) 0.01650(4) Uani 1 1 d . . . . .
In9 In 0.68822(2) 0.43014(2) 0.86134(2) 0.01482(4) Uani 1 1 d . . . . .
In10 In 0.72509(2) 0.37925(2) 0.66810(2) 0.01758(4) Uani 1 1 d . . . . .
In11 In 0.35195(2) 0.48361(2) 0.81670(2) 0.01629(4) Uani 1 1 d . . . . .
In12 In 0.86276(2) 0.37326(2) 0.77684(2) 0.01846(4) Uani 1 1 d . . . . .
In13 In 0.54412(2) 0.32149(2) 0.88451(2) 0.01693(4) Uani 1 1 d . . . . .
In14 In 0.72451(2) 0.25757(2) 0.80408(2) 0.02005(4) Uani 1 1 d . . . . .
In15 In 0.85476(2) 0.71012(2) 0.72685(2) 0.01923(4) Uani 1 1 d . . . . .
O1 O 0.57830(12) 0.64976(11) 0.74015(7) 0.0136(3) Uani 1 1 d . . . . .
O2 O 0.75104(12) 0.48143(11) 0.79051(7) 0.0149(4) Uani 1 1 d . . . . .
O3 O 0.62554(12) 0.48679(12) 0.69360(7) 0.0149(4) Uani 1 1 d . . . . .
O4 O 0.45235(13) 0.65665(12) 0.64018(7) 0.0170(4) Uani 1 1 d . . . . .
O5 O 0.62022(12) 0.37354(11) 0.81837(7) 0.0152(4) Uani 1 1 d . . . . .
O6 O 0.44527(12) 0.54039(11) 0.76904(7) 0.0142(3) Uani 1 1 d . . . . .
O7 O 0.79477(14) 0.31244(12) 0.74164(8) 0.0206(4) Uani 1 1 d . . . . .
O8 O 0.76428(12) 0.63842(12) 0.74092(7) 0.0157(4) Uani 1 1 d . . . . .
O9 O 0.37261(13) 0.66055(12) 0.85910(8) 0.0189(4) Uani 1 1 d . . . . .
O10 O 0.80573(13) 0.46788(12) 0.68128(8) 0.0174(4) Uani 1 1 d . . . . .
O11 O 0.38129(13) 0.71556(12) 0.73098(8) 0.0176(4) Uani 1 1 d . . . . .
O12 O 0.45178(13) 0.36989(12) 0.79843(8) 0.0180(4) Uani 1 1 d . . . . .
H12 H 0.430289 0.328763 0.785326 0.027 Uiso 1 1 calc R U . . .
O O 0.58081(13) 0.54705(12) 0.86089(8) 0.0193(4) Uani 1 1 d . . . . .
H H 0.577716 0.564181 0.894758 0.023 Uiso 1 1 calc R U . . .
O14 O 0.80181(13) 0.31279(13) 0.85322(8) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.844433 0.282593 0.878519 0.032 Uiso 0.2 1 d R U P A 2
O15 O 0.27954(13) 0.54014(13) 0.73765(8) 0.0192(4) Uani 1 1 d . . . . .
O16 O 0.77841(14) 0.46908(14) 0.89956(8) 0.0232(4) Uani 1 1 d D U . . .
O17 O 0.63212(13) 0.64661(12) 0.63219(7) 0.0161(4) Uani 1 1 d . . . . .
O18 O 0.45546(13) 0.48763(13) 0.66842(8) 0.0188(4) Uani 1 1 d . . . . .
H18 H 0.441044 0.460688 0.646712 0.028 Uiso 0.5 1 d R U P B 2
O19 O 0.43823(14) 0.43473(13) 0.88872(8) 0.0203(4) Uani 1 1 d . . . . .
O20 O 0.64196(15) 0.35421(13) 0.92771(8) 0.0222(4) Uani 1 1 d . . . . .
O21 O 0.70846(14) 0.65241(14) 0.84548(8) 0.0227(4) Uani 1 1 d D U . . .
O22 O 0.51584(13) 0.73345(12) 0.81910(8) 0.0198(4) Uani 1 1 d . . . . .
O23 O 0.92818(13) 0.43445(13) 0.81875(8) 0.0222(4) Uani 1 1 d . . . . .
O24 O 0.62205(14) 0.31893(12) 0.71975(8) 0.0210(4) Uani 1 1 d . . . . .
O25 O 0.64636(14) 0.45111(13) 0.59384(8) 0.0222(4) Uani 1 1 d . . . . .
O26 O 0.91774(14) 0.61804(14) 0.79986(8) 0.0230(4) Uani 1 1 d D U . . .
O27 O 0.27658(14) 0.59550(13) 0.84390(8) 0.0228(4) Uani 1 1 d . . . . .
O28 O 0.57715(14) 0.80622(13) 0.68886(9) 0.0236(4) Uani 1 1 d . . . . .
O29 O 0.44287(14) 0.58479(14) 0.55066(8) 0.0228(4) Uani 1 1 d . . . . .
O30 O 0.65229(15) 0.21013(13) 0.87569(9) 0.0256(4) Uani 1 1 d . . . . .
O31 O 0.74188(15) 0.79509(14) 0.75454(10) 0.0276(5) Uani 1 1 d . . . . .
O32 O 0.383(3) 0.8669(17) 0.6431(10) 0.018(2) Uani 0.45(2) 1 d . U P C 1
O33 O 0.84577(15) 0.32548(14) 0.61073(9) 0.0264(5) Uani 1 1 d . . . . .
O34 O 0.96515(15) 0.64059(14) 0.67769(9) 0.0285(5) Uani 1 1 d . . . . .
O35 O 0.26017(15) 0.41686(15) 0.84128(9) 0.0273(5) Uani 1 1 d . . . . .
O36 O 0.73893(16) 0.26878(14) 0.62965(9) 0.0289(5) Uani 1 1 d . . . . .
O37 O 0.85134(17) 0.15053(14) 0.82185(11) 0.0381(6) Uani 1 1 d . . . . .
O38 O 0.96495(15) 0.23280(14) 0.80126(10) 0.0323(5) Uani 1 1 d . . . . .
O39 O 0.30366(14) 0.61761(14) 0.60544(8) 0.0238(4) Uani 1 1 d . . . . .
O40 O 0.84180(15) 0.73168(16) 0.63261(9) 0.0307(5) Uani 1 1 d . . . . .
O41 O 0.4898(12) 0.8353(12) 0.5791(11) 0.020(2) Uani 0.45(2) 1 d . U P C 1
O42 O 0.9251(2) 0.7996(2) 0.71316(13) 0.0262(7) Uani 0.819(4) 1 d . U P D 1
O43 O 0.45527(16) 0.24018(14) 0.89969(9) 0.0292(5) Uani 1 1 d . . . . .
N1 N 0.21918(16) 0.71286(16) 0.68200(10) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.60737(16) 0.61654(16) 0.52818(9) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.57072(18) 0.87345(16) 0.78273(11) 0.0260(5) Uani 1 1 d . . . . .
N4 N 0.51073(18) 0.29898(16) 0.98071(10) 0.0227(5) Uani 1 1 d . . . . .
N5 N 0.99054(16) 0.37374(16) 0.72386(10) 0.0221(5) Uani 1 1 d . . . . .
N6 N 0.6899(2) 0.14622(17) 0.77833(12) 0.0347(7) Uani 1 1 d . . . . .
N7 N 0.87437(17) 0.57123(17) 0.90774(10) 0.0236(5) Uani 1 1 d D U . . .
C1 C 0.29653(19) 0.65061(17) 0.86130(10) 0.0181(5) Uani 1 1 d . . . . .
O44 O 0.2204(2) 0.45108(18) 0.92278(11) 0.0451(7) Uani 1 1 d . . . . .
H44 H 0.225797 0.497723 0.906127 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6378(2) 0.3522(2) 0.98462(11) 0.0251(6) Uani 1 1 d . . . . .
H2A H 0.602237 0.409138 0.989952 0.030 Uiso 1 1 calc R U . . .
H2B H 0.699540 0.335980 1.001062 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4285(2) 0.45507(19) 0.94111(11) 0.0237(6) Uani 1 1 d . . . . .
H3A H 0.369299 0.499674 0.941706 0.028 Uiso 1 1 calc R U . . .
H3B H 0.476760 0.477160 0.947809 0.028 Uiso 1 1 calc R U . . .
C4 C 0.22065(11) 0.70951(12) 0.88540(8) 0.0210(6) Uani 1 1 d G . . . .
C22 C 0.22546(12) 0.78568(13) 0.89243(9) 0.0292(7) Uani 1 1 d G . . . .
H22 H 0.277920 0.800708 0.882253 0.035 Uiso 1 1 calc R U . . .
C67 C 0.15349(15) 0.83986(12) 0.91435(11) 0.0480(10) Uani 1 1 d G . . . .
H67 H 0.156776 0.891913 0.919159 0.058 Uiso 1 1 calc R U . . .
C71 C 0.07673(13) 0.81787(16) 0.92925(12) 0.0564(13) Uani 1 1 d G . . . .
H71 H 0.027547 0.854896 0.944231 0.068 Uiso 1 1 calc R U . . .
C75 C 0.07193(12) 0.74170(17) 0.92222(11) 0.0466(10) Uani 1 1 d G . . . .
H75 H 0.019461 0.726676 0.932396 0.056 Uiso 1 1 calc R U . . .
C41 C 0.14389(14) 0.68753(12) 0.90029(9) 0.0303(7) Uani 1 1 d G . . . .
H41 H 0.140605 0.635470 0.895490 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4566(2) 0.81152(18) 0.82633(13) 0.0226(6) Uani 1 1 d . . . . .
H5A H 0.423785 0.802061 0.860879 0.027 Uiso 1 1 calc R U . . .
H5B H 0.411534 0.838320 0.794773 0.027 Uiso 1 1 calc R U . . .
O45 O 0.9293(2) 0.8177(2) 0.79906(12) 0.0384(8) Uani 0.819(4) 1 d . U P D 1
H45 H 0.966259 0.827966 0.817452 0.058 Uiso 0.819(4) 1 calc R U P D 1
C6 C 0.8099(2) 0.27201(19) 0.60523(12) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.5095(2) 0.87008(19) 0.82965(13) 0.0261(6) Uani 1 1 d . . . . .
H7A H 0.466906 0.927861 0.828446 0.031 Uiso 1 1 calc R U . . .
H7B H 0.545383 0.849103 0.865256 0.031 Uiso 1 1 calc R U . . .
C8 C 0.87962(18) 0.48084(19) 0.64976(11) 0.0202(6) Uani 1 1 d . . . . .
H8A H 0.892199 0.529947 0.657349 0.024 Uiso 1 1 calc R U . . .
H8B H 0.863220 0.494265 0.609677 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6290(2) 0.6922(2) 0.53191(11) 0.0237(6) Uani 1 1 d . . . . .
H9A H 0.572179 0.741103 0.528176 0.028 Uiso 1 1 calc R U . . .
H9B H 0.667002 0.705903 0.500695 0.028 Uiso 1 1 calc R U . . .
O46 O 0.3893(2) 0.2565(2) 0.76692(16) 0.0404(8) Uani 0.790(3) 1 d . U P E 1
C10 C 0.29753(18) 0.78031(18) 0.73410(11) 0.0192(5) Uani 1 1 d . . . . .
H10A H 0.308539 0.834262 0.732230 0.023 Uiso 1 1 calc R U . . .
H10B H 0.270641 0.764525 0.770124 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6889(2) 0.5473(2) 0.51912(12) 0.0258(6) Uani 1 1 d . . . . .
H11A H 0.741402 0.545941 0.540556 0.031 Uiso 1 1 calc R U . . .
H11B H 0.702555 0.557826 0.479256 0.031 Uiso 1 1 calc R U . . .
O47 O 0.4116(2) 0.1519(2) 0.84363(13) 0.0394(8) Uani 0.790(3) 1 d . U P E 1
H47B H 0.405951 0.189988 0.860574 0.059 Uiso 0.790(3) 1 calc R U P E 1
C12 C 0.5932(2) 0.2878(2) 1.01297(12) 0.0263(6) Uani 1 1 d . . . . .
H12A H 0.636430 0.229636 1.016343 0.032 Uiso 1 1 calc R U . . .
H12B H 0.576998 0.295037 1.050847 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5359(2) 0.6385(2) 0.48378(11) 0.0256(6) Uani 1 1 d . . . . .
H13A H 0.546969 0.590235 0.466241 0.031 Uiso 1 1 calc R U . . .
H13B H 0.538260 0.688383 0.454749 0.031 Uiso 1 1 calc R U . . .
C14 C 0.411(2) 0.873311 0.5898(9) 0.023(2) Uani 0.45(2) 1 d . U P C 1
C15 C 1.0192(2) 0.4241(2) 0.80395(13) 0.0264(6) Uani 1 1 d . . . . .
H15A H 1.059356 0.367201 0.823909 0.032 Uiso 1 1 calc R U . . .
H15B H 1.038723 0.467252 0.815084 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1662(2) 0.6802(2) 0.72717(13) 0.0246(6) Uani 1 1 d . . . . .
H16A H 0.100836 0.711248 0.718549 0.030 Uiso 1 1 calc R U . . .
H16B H 0.182306 0.690128 0.762475 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6786(2) 0.67935(19) 0.58656(11) 0.0199(5) Uani 1 1 d . . . . .
H17A H 0.740973 0.639270 0.586987 0.024 Uiso 1 1 calc R U . . .
H17B H 0.682478 0.734197 0.590032 0.024 Uiso 1 1 calc R U . . .
C93 C 0.23124(19) 0.79307(18) 0.68668(12) 0.0213(6) Uani 1 1 d . . . . .
H93A H 0.171760 0.833421 0.692572 0.026 Uiso 1 1 calc R U . . .
H93B H 0.253376 0.818778 0.651248 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5597(2) 0.89488(18) 0.67924(13) 0.0262(6) Uani 1 1 d . . . . .
H19A H 0.516966 0.925165 0.646731 0.031 Uiso 1 1 calc R U . . .
H19B H 0.616654 0.907322 0.670959 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4432(2) 0.6581(2) 0.50839(12) 0.0249(6) Uani 1 1 d . . . . .
H20A H 0.430615 0.707833 0.524643 0.030 Uiso 1 1 calc R U . . .
H20B H 0.395986 0.671503 0.479130 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9643(2) 0.4028(2) 0.66382(12) 0.0233(6) Uani 1 1 d . . . . .
H21A H 0.953995 0.355986 0.651394 0.028 Uiso 1 1 calc R U . . .
H21B H 1.014993 0.415769 0.642980 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5193(2) 0.9259(2) 0.73025(15) 0.0335(7) Uani 1 1 d . . . . .
H23A H 0.517476 0.985236 0.725458 0.040 Uiso 1 1 calc R U . . .
H23B H 0.456275 0.925710 0.732987 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8551(3) 0.1015(2) 0.78133(19) 0.0464(10) Uani 1 1 d . . . . .
H24A H 0.911284 0.051678 0.787908 0.056 Uiso 1 1 calc R U . . .
H24B H 0.855608 0.136802 0.743460 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6732(2) 0.4629(2) 0.53740(11) 0.0267(6) Uani 1 1 d . . . . .
H25A H 0.625361 0.461721 0.513127 0.032 Uiso 1 1 calc R U . . .
H25B H 0.729424 0.416293 0.534258 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4344(2) 0.3756(2) 0.98654(12) 0.0262(6) Uani 1 1 d . . . . .
H26A H 0.441436 0.386773 1.023127 0.031 Uiso 1 1 calc R U . . .
H26B H 0.376989 0.363774 0.985852 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0587(2) 0.2867(2) 0.73598(14) 0.0302(7) Uani 1 1 d . . . . .
H27A H 1.100673 0.280237 0.766749 0.036 Uiso 1 1 calc R U . . .
H27B H 1.094564 0.278588 0.702783 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6440(3) 0.9023(2) 0.79566(17) 0.0399(9) Uani 1 1 d . . . . .
H28A H 0.664876 0.875993 0.835013 0.048 Uiso 1 1 calc R U . . .
H28B H 0.620516 0.964621 0.790822 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9185(2) 0.67684(19) 0.63257(12) 0.0236(6) Uani 1 1 d . . . . .
C31 C 0.1852(2) 0.5853(2) 0.73382(13) 0.0263(6) Uani 1 1 d . . . . .
H31A H 0.157074 0.562845 0.767743 0.032 Uiso 1 1 calc R U . . .
H31B H 0.157594 0.576576 0.701582 0.032 Uiso 1 1 calc R U . . .
C32 C 1.0273(2) 0.4334(2) 0.74197(13) 0.0256(6) Uani 1 1 d . . . . .
H32A H 0.993307 0.492491 0.722126 0.031 Uiso 1 1 calc R U . . .
H32B H 1.091573 0.421045 0.732541 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7238(2) 0.8794(2) 0.75875(16) 0.0346(8) Uani 1 1 d . . . . .
H33A H 0.709420 0.918634 0.721397 0.042 Uiso 1 1 calc R U . . .
H33B H 0.777660 0.884706 0.774892 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6551(3) 0.1718(2) 0.71966(15) 0.0382(9) Uani 1 1 d . . . . .
H34A H 0.626637 0.131029 0.713623 0.046 Uiso 1 1 calc R U . . .
H34B H 0.706708 0.168406 0.694937 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2461(2) 0.7024(2) 0.58478(12) 0.0279(7) Uani 1 1 d . . . . .
H35A H 0.216423 0.707806 0.548979 0.033 Uiso 1 1 calc R U . . .
H35B H 0.281888 0.741200 0.578368 0.033 Uiso 1 1 calc R U . . .
C36 C 1.0137(2) 0.2202(2) 0.75180(16) 0.0358(8) Uani 1 1 d . . . . .
H36A H 0.971564 0.225931 0.721334 0.043 Uiso 1 1 calc R U . . .
H36B H 1.059650 0.162671 0.759035 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5869(2) 0.2605(2) 0.70366(14) 0.0310(7) Uani 1 1 d . . . . .
H38A H 0.573950 0.277447 0.663008 0.037 Uiso 1 1 calc R U . . .
H38B H 0.529712 0.261610 0.722308 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1754(2) 0.7257(2) 0.62668(12) 0.0267(6) Uani 1 1 d . . . . .
H39A H 0.136839 0.785878 0.613521 0.032 Uiso 1 1 calc R U . . .
H39B H 0.136288 0.690122 0.630385 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3575(9) 0.9582(8) 0.5519(4) 0.0295(18) Uani 0.45(2) 1 d G U P C 1
C89 C 0.3990(8) 0.9883(6) 0.5048(4) 0.043(2) Uani 0.45(2) 1 d G U P C 1
H89 H 0.460900 0.959679 0.499603 0.052 Uiso 0.45(2) 1 calc R U P C 1
C91 C 0.3501(9) 1.0604(7) 0.4652(4) 0.054(3) Uani 0.45(2) 1 d G U P C 1
H91 H 0.378454 1.081024 0.433026 0.065 Uiso 0.45(2) 1 calc R U P C 1
C86 C 0.2596(8) 1.1023(7) 0.4728(5) 0.050(2) Uani 0.45(2) 1 d G U P C 1
H86 H 0.226105 1.151594 0.445733 0.060 Uiso 0.45(2) 1 calc R U P C 1
C78 C 0.2181(7) 1.0722(10) 0.5199(6) 0.042(2) Uani 0.45(2) 1 d G U P C 1
H78 H 0.156199 1.100819 0.525017 0.050 Uiso 0.45(2) 1 calc R U P C 1
C47 C 0.2670(9) 1.0001(11) 0.5594(5) 0.030(2) Uani 0.45(2) 1 d G U P C 1
H47 H 0.238643 0.979474 0.591595 0.036 Uiso 0.45(2) 1 calc R U P C 1
C42 C 0.6202(3) 0.1292(2) 0.81705(16) 0.0414(9) Uani 1 1 d . . . . .
H42A H 0.615556 0.073341 0.816927 0.050 Uiso 1 1 calc R U . . .
H42B H 0.560718 0.173217 0.804576 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6446(3) 0.1297(2) 0.87537(15) 0.0377(8) Uani 1 1 d . . . . .
H44A H 0.597311 0.118947 0.900791 0.045 Uiso 1 1 calc R U . . .
H44B H 0.702708 0.083922 0.888609 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9703(4) 0.5651(4) 0.8970(3) 0.0240(12) Uani 0.761(9) 1 d D U P F 1
H45A H 1.007000 0.505384 0.898217 0.029 Uiso 0.761(9) 1 calc R U P F 1
H45B H 0.994692 0.582782 0.926399 0.029 Uiso 0.761(9) 1 calc R U P F 1
C46 C 0.7740(3) 0.0723(2) 0.78597(18) 0.0440(9) Uani 1 1 d . . . . .
H46A H 0.775301 0.040639 0.757350 0.053 Uiso 1 1 calc R U . . .
H46B H 0.775883 0.033699 0.822937 0.053 Uiso 1 1 calc R U . . .
C49 C 1.0430(2) 0.9171(2) 0.76196(8) 0.0293(9) Uani 0.819(4) 1 d G U P D 1
H49 H 1.051871 0.887535 0.800012 0.035 Uiso 0.819(4) 1 calc R U P D 1
C48 C 1.0827(2) 0.9789(2) 0.74175(14) 0.0366(10) Uani 0.819(4) 1 d G U P D 1
H48 H 1.118760 0.991559 0.765989 0.044 Uiso 0.819(4) 1 calc R U P D 1
C62 C 1.0697(2) 1.02220(19) 0.68608(17) 0.0393(11) Uani 0.819(4) 1 d G U P D 1
H62 H 1.096874 1.064430 0.672265 0.047 Uiso 0.819(4) 1 calc R U P D 1
C79 C 1.0170(3) 1.0037(2) 0.65061(9) 0.0373(11) Uani 0.819(4) 1 d G U P D 1
H79 H 1.008098 1.033278 0.612563 0.045 Uiso 0.819(4) 1 calc R U P D 1
C66 C 0.9772(2) 0.9419(2) 0.67082(13) 0.0308(9) Uani 0.819(4) 1 d G U P D 1
H66 H 0.941208 0.929254 0.646584 0.037 Uiso 0.819(4) 1 calc R U P D 1
C52 C 0.9903(2) 0.89861(16) 0.72650(15) 0.0246(8) Uani 0.819(4) 1 d G U P D 1
C53 C 0.2250(2) 0.4078(2) 0.88961(13) 0.0286(7) Uani 1 1 d . . . . .
C55 C 0.8693(4) 0.5029(5) 0.9560(3) 0.0302(14) Uani 0.761(9) 1 d D U P F 1
H55A H 0.926680 0.454612 0.959565 0.036 Uiso 0.761(9) 1 calc R U P F 1
H55B H 0.864892 0.524275 0.989949 0.036 Uiso 0.761(9) 1 calc R U P F 1
C56 C 0.4850(2) 0.2212(2) 0.99662(12) 0.0285(7) Uani 1 1 d . . . . .
H56A H 0.456520 0.218463 1.033045 0.034 Uiso 1 1 calc R U . . .
H56B H 0.539993 0.170475 1.000423 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7186(7) 0.6761(7) 0.8946(3) 0.036(2) Uani 0.761(9) 1 d D U P F 1
H58A H 0.692339 0.644420 0.925555 0.043 Uiso 0.761(9) 1 calc R U P F 1
H58B H 0.685216 0.737490 0.889931 0.043 Uiso 0.761(9) 1 calc R U P F 1
C59 C 0.8164(4) 0.6581(4) 0.9086(3) 0.0334(13) Uani 0.761(9) 1 d D U P F 1
H59A H 0.838565 0.699058 0.881762 0.040 Uiso 0.761(9) 1 calc R U P F 1
H59B H 0.821866 0.667156 0.946055 0.040 Uiso 0.761(9) 1 calc R U P F 1
C60 C 0.9451(3) 0.8343(3) 0.74933(16) 0.0263(8) Uani 0.819(4) 1 d . U P D 1
C61 C 0.9776(4) 0.6213(4) 0.8404(2) 0.0257(11) Uani 0.761(9) 1 d D U P F 1
H61A H 0.962516 0.680622 0.843537 0.031 Uiso 0.761(9) 1 calc R U P F 1
H61B H 1.040555 0.602123 0.828451 0.031 Uiso 0.761(9) 1 calc R U P F 1
C63 C 0.3855(5) 0.1859(4) 0.7932(3) 0.0343(11) Uani 0.790(3) 1 d . U P E 1
C64 C 0.21587(14) 0.26983(15) 0.87705(9) 0.0338(7) Uani 1 1 d G . . . .
H64 H 0.259604 0.269834 0.849429 0.041 Uiso 1 1 calc R U . . .
C57 C 0.18720(14) 0.33583(12) 0.90382(9) 0.0267(6) Uani 1 1 d G . . . .
C69 C 0.12322(16) 0.33582(14) 0.94423(9) 0.0351(8) Uani 1 1 d G . . . .
H69 H 0.103625 0.380929 0.962525 0.042 Uiso 1 1 calc R U . . .
C80 C 0.08790(17) 0.26983(17) 0.95787(10) 0.0544(12) Uani 1 1 d G . . . .
H80 H 0.044173 0.269828 0.985486 0.065 Uiso 1 1 calc R U . . .
C84 C 0.11657(19) 0.20383(15) 0.93110(11) 0.0563(12) Uani 1 1 d G . . . .
H84 H 0.092435 0.158729 0.940419 0.068 Uiso 1 1 calc R U . . .
C77 C 0.18056(18) 0.20384(13) 0.89069(11) 0.0453(9) Uani 1 1 d G . . . .
H77 H 0.200150 0.158731 0.872391 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4198(2) 0.2207(2) 0.95362(12) 0.0297(7) Uani 1 1 d . . . . .
H65A H 0.412580 0.164193 0.960905 0.036 Uiso 1 1 calc R U . . .
H65B H 0.359825 0.263501 0.955392 0.036 Uiso 1 1 calc R U . . .
C68 C 0.7941(3) 0.4709(3) 0.95379(16) 0.0291(10) Uani 0.761(9) 1 d D U P F 1
H68A H 0.809036 0.413010 0.978229 0.035 Uiso 0.761(9) 1 calc R U P F 1
H68B H 0.738914 0.508152 0.967194 0.035 Uiso 0.761(9) 1 calc R U P F 1
C72 C 0.9337(2) 0.64949(19) 0.48570(8) 0.0575(13) Uani 1 1 d G . . . .
H72 H 0.896779 0.669039 0.452535 0.069 Uiso 1 1 calc R U . . .
C50 C 0.90080(14) 0.67860(16) 0.53260(9) 0.0411(9) Uani 1 1 d G . . . .
H50 H 0.841349 0.718045 0.531489 0.049 Uiso 1 1 calc R U . . .
C43 C 0.95487(15) 0.65000(15) 0.58112(7) 0.0309(7) Uani 1 1 d G . . . .
C54 C 1.04186(15) 0.59228(16) 0.58274(9) 0.0401(9) Uani 1 1 d G . . . .
H54 H 1.078812 0.572732 0.615906 0.048 Uiso 1 1 calc R U . . .
C87 C 1.07479(17) 0.56317(17) 0.53584(12) 0.0622(13) Uani 1 1 d G . . . .
H87 H 1.134243 0.523725 0.536953 0.075 Uiso 1 1 calc R U . . .
C82 C 1.0207(2) 0.5918(2) 0.48732(9) 0.0717(16) Uani 1 1 d G . . . .
H82 H 1.043229 0.571878 0.455267 0.086 Uiso 1 1 calc R U . . .
C73 C 0.91471(16) 0.10532(14) 0.49717(9) 0.0458(10) Uani 1 1 d G . . . .
H73 H 0.937064 0.068900 0.472745 0.055 Uiso 1 1 calc R U . . .
C70 C 0.95785(13) 0.16174(15) 0.50273(8) 0.0408(9) Uani 1 1 d G . . . .
H70 H 1.009691 0.163890 0.482101 0.049 Uiso 1 1 calc R U . . .
C51 C 0.92514(13) 0.21503(13) 0.53848(9) 0.0307(7) Uani 1 1 d G . . . .
H51 H 0.954623 0.253589 0.542275 0.037 Uiso 1 1 calc R U . . .
C29 C 0.84928(13) 0.21188(12) 0.56866(8) 0.0239(6) Uani 1 1 d G . . . .
C37 C 0.80614(13) 0.15546(14) 0.56311(8) 0.0335(7) Uani 1 1 d G . . . .
H37 H 0.754300 0.153310 0.583738 0.040 Uiso 1 1 calc R U . . .
C76 C 0.83885(17) 0.10217(13) 0.52736(10) 0.0426(9) Uani 1 1 d G . . . .
H76 H 0.809367 0.063610 0.523564 0.051 Uiso 1 1 calc R U . . .
C81 C 0.8542(3) 0.2647(3) 0.90494(18) 0.0379(10) Uani 0.8 1 d . . P G 1
H81A H 0.882009 0.300304 0.918126 0.057 Uiso 0.8 1 calc R U P G 1
H81B H 0.901694 0.214238 0.898402 0.057 Uiso 0.8 1 calc R U P G 1
H81C H 0.814246 0.247111 0.933016 0.057 Uiso 0.8 1 calc R U P G 1
C88 C 0.3109(3) 0.1109(2) 0.67740(11) 0.0614(15) Uani 0.790(3) 1 d G U P E 1
H88 H 0.308260 0.123888 0.637948 0.074 Uiso 0.790(3) 1 calc R U P E 1
C85 C 0.3433(2) 0.15718(19) 0.70510(12) 0.0459(11) Uani 0.790(3) 1 d G U P E 1
H85 H 0.362920 0.201875 0.684572 0.055 Uiso 0.790(3) 1 calc R U P E 1
C74 C 0.3471(2) 0.13810(19) 0.76283(12) 0.0378(10) Uani 0.790(3) 1 d G U P E 1
C83 C 0.3185(2) 0.0727(2) 0.79287(11) 0.0410(11) Uani 0.790(3) 1 d G U P E 1
H83 H 0.321051 0.059664 0.832324 0.049 Uiso 0.790(3) 1 calc R U P E 1
C90 C 0.2860(2) 0.02637(19) 0.76517(15) 0.0511(13) Uani 0.790(3) 1 d G U P E 1
H90 H 0.266391 -0.018324 0.785702 0.061 Uiso 0.790(3) 1 calc R U P E 1
C92 C 0.2822(2) 0.0454(2) 0.70744(15) 0.0570(14) Uani 0.790(3) 1 d G U P E 1
H92 H 0.259995 0.013787 0.688514 0.068 Uiso 0.790(3) 1 calc R U P E 1
C18 C 0.4154(8) 0.4336(6) 0.6470(3) 0.066(3) Uani 0.5 1 d . . P H 1
H18A H 0.463589 0.382418 0.642134 0.098 Uiso 0.5 1 calc R U P H 1
H18B H 0.383383 0.465283 0.611207 0.098 Uiso 0.5 1 calc R U P H 1
H18C H 0.372815 0.417219 0.673557 0.098 Uiso 0.5 1 calc R U P H 1
O13 O 0.3231(4) 0.4526(3) 0.6135(2) 0.0413(12) Uani 0.5 1 d . . P I 2
H13C H 0.335089 0.406098 0.602196 0.062 Uiso 0.5 1 d R U P I 2
H13D H 0.271530 0.458374 0.629259 0.062 Uiso 0.5 1 d R U P I 2
O48 O 0.8905(15) 0.2087(13) 0.9510(7) 0.089(6) Uani 0.2 1 d . . P J 2
H48B H 0.850183 0.191294 0.939435 0.134 Uiso 0.2 1 d R U P J 2
H48C H 0.944221 0.178112 0.943702 0.134 Uiso 0.2 1 d R U P J 2
O42A O 0.9359(11) 0.7850(10) 0.7418(7) 0.038(3) Uani 0.181(4) 1 d D U P D 2
O45A O 0.8735(11) 0.8559(12) 0.6628(7) 0.058(4) Uani 0.181(4) 1 d D U P D 2
H45C H 0.819343 0.869242 0.671968 0.086 Uiso 0.181(4) 1 calc R U P D 2
C48A C 1.0332(13) 1.0187(9) 0.6592(6) 0.037(3) Uani 0.181(4) 1 d G U P D 2
H48A H 1.038038 1.060723 0.627561 0.045 Uiso 0.181(4) 1 calc R U P D 2
C49A C 0.9829(11) 0.9673(11) 0.6552(5) 0.036(3) Uani 0.181(4) 1 d G U P D 2
H49A H 0.953407 0.974114 0.620809 0.043 Uiso 0.181(4) 1 calc R U P D 2
C52A C 0.9757(9) 0.9059(9) 0.7014(8) 0.030(2) Uani 0.181(4) 1 d DG U P D 2
C66A C 1.0189(11) 0.8959(8) 0.7517(6) 0.027(2) Uani 0.181(4) 1 d G U P D 2
H66A H 1.014002 0.853902 0.783262 0.033 Uiso 0.181(4) 1 calc R U P D 2
C79A C 1.0692(10) 0.9473(11) 0.7557(5) 0.034(3) Uani 0.181(4) 1 d G U P D 2
H79A H 1.098633 0.940509 0.790014 0.041 Uiso 0.181(4) 1 calc R U P D 2
C62A C 1.0763(11) 1.0088(10) 0.7094(8) 0.035(3) Uani 0.181(4) 1 d G U P D 2
H62A H 1.110653 1.043920 0.712165 0.042 Uiso 0.181(4) 1 calc R U P D 2
C60A C 0.9237(12) 0.8460(12) 0.7036(7) 0.033(2) Uani 0.181(4) 1 d D U P D 2
C90A C 0.2845(12) 0.1275(10) 0.6695(7) 0.064(3) Uani 0.210(3) 1 d G U P E 2
H90A H 0.274958 0.080628 0.660069 0.077 Uiso 0.210(3) 1 calc R U P E 2
C92A C 0.2674(11) 0.2040(12) 0.6299(5) 0.071(4) Uani 0.210(3) 1 d G U P E 2
H92A H 0.246301 0.209303 0.593417 0.085 Uiso 0.210(3) 1 calc R U P E 2
C88A C 0.2813(11) 0.2726(9) 0.6437(6) 0.084(5) Uani 0.210(3) 1 d G U P E 2
H88A H 0.269712 0.324801 0.616622 0.100 Uiso 0.210(3) 1 calc R U P E 2
C85A C 0.3123(11) 0.2647(8) 0.6971(7) 0.066(4) Uani 0.210(3) 1 d G U P E 2
H85A H 0.321781 0.311625 0.706477 0.079 Uiso 0.210(3) 1 calc R U P E 2
C74A C 0.3293(10) 0.1883(10) 0.7366(5) 0.046(2) Uani 0.210(3) 1 d DG U P E 2
C83A C 0.3154(10) 0.1197(8) 0.7229(6) 0.056(2) Uani 0.210(3) 1 d G U P E 2
H83A H 0.327028 0.067452 0.749926 0.068 Uiso 0.210(3) 1 calc R U P E 2
O46A O 0.4002(8) 0.2257(8) 0.8052(5) 0.032(2) Uani 0.210(3) 1 d D U P E 2
H46C H 0.401694 0.218847 0.839827 0.048 Uiso 0.210(3) 1 calc R U P E 2
C63A C 0.375(2) 0.1676(14) 0.7927(9) 0.040(3) Uani 0.210(3) 1 d D U P E 2
O47A O 0.3796(10) 0.0997(8) 0.8252(7) 0.056(3) Uani 0.210(3) 1 d D U P E 2
O49 O 0.2486(3) 0.3923(3) 0.71080(19) 0.0685(12) Uani 0.79 1 d . . P K 1
H49B H 0.294183 0.348067 0.726361 0.103 Uiso 0.79 1 d R U P K 1
H49C H 0.263896 0.435430 0.713416 0.103 Uiso 0.79 1 d R U P K 1
C86A C 0.2381(6) 1.0908(6) 0.4746(4) 0.054(2) Uani 0.55(2) 1 d G U P C 2
H86A H 0.199239 1.138597 0.448791 0.065 Uiso 0.55(2) 1 calc R U P C 2
C78A C 0.2132(6) 1.0698(8) 0.5292(4) 0.0423(19) Uani 0.55(2) 1 d G U P C 2
H78A H 0.157323 1.103289 0.540630 0.051 Uiso 0.55(2) 1 calc R U P C 2
C47A C 0.2701(8) 0.9999(9) 0.5670(3) 0.0291(17) Uani 0.55(2) 1 d G U P C 2
H47A H 0.253042 0.985615 0.604263 0.035 Uiso 0.55(2) 1 calc R U P C 2
C40A C 0.3518(7) 0.9510(7) 0.5502(3) 0.0321(17) Uani 0.55(2) 1 d DG U P C 2
C89A C 0.3767(6) 0.9720(6) 0.4957(4) 0.053(2) Uani 0.55(2) 1 d G U P C 2
H89A H 0.432595 0.938556 0.484219 0.063 Uiso 0.55(2) 1 calc R U P C 2
C91A C 0.3199(8) 1.0419(6) 0.4579(3) 0.062(3) Uani 0.55(2) 1 d G U P C 2
H91A H 0.336877 1.056229 0.420585 0.074 Uiso 0.55(2) 1 calc R U P C 2
O32A O 0.386(2) 0.8567(13) 0.6389(9) 0.021(3) Uani 0.55(2) 1 d D U P C 2
O41A O 0.4795(10) 0.8239(9) 0.5771(9) 0.023(2) Uani 0.55(2) 1 d D U P C 2
C14A C 0.4120(16) 0.8796(5) 0.5940(7) 0.0216(17) Uani 0.55(2) 1 d D U P C 2
C55A C 0.8902(17) 0.4967(13) 0.9536(10) 0.029(3) Uani 0.239(9) 1 d D U P F 2
H55C H 0.866918 0.514524 0.987940 0.035 Uiso 0.239(9) 1 calc R U P F 2
H55D H 0.956028 0.465893 0.959701 0.035 Uiso 0.239(9) 1 calc R U P F 2
C68A C 0.8444(10) 0.4392(10) 0.9416(5) 0.030(2) Uani 0.239(9) 1 d D U P F 2
H68C H 0.891890 0.389328 0.933368 0.036 Uiso 0.239(9) 1 calc R U P F 2
H68D H 0.816870 0.418288 0.976291 0.036 Uiso 0.239(9) 1 calc R U P F 2
C59A C 0.8057(13) 0.6423(11) 0.9257(8) 0.027(3) Uani 0.239(9) 1 d D U P F 2
H59C H 0.824237 0.693401 0.915400 0.032 Uiso 0.239(9) 1 calc R U P F 2
H59D H 0.802399 0.627044 0.966636 0.032 Uiso 0.239(9) 1 calc R U P F 2
C58A C 0.713(2) 0.662(2) 0.8992(9) 0.029(3) Uani 0.239(9) 1 d D U P F 2
H58C H 0.682923 0.625897 0.923524 0.034 Uiso 0.239(9) 1 calc R U P F 2
H58D H 0.677892 0.721834 0.899020 0.034 Uiso 0.239(9) 1 calc R U P F 2
C45A C 0.9583(13) 0.5884(14) 0.8948(10) 0.027(3) Uani 0.239(9) 1 d D U P F 2
H45D H 1.007418 0.534170 0.895278 0.032 Uiso 0.239(9) 1 calc R U P F 2
H45E H 0.973615 0.612291 0.924097 0.032 Uiso 0.239(9) 1 calc R U P F 2
C61A C 0.9541(13) 0.6494(12) 0.8390(7) 0.029(3) Uani 0.239(9) 1 d D U P F 2
H61C H 0.914634 0.707411 0.839945 0.035 Uiso 0.239(9) 1 calc R U P F 2
H61D H 1.015317 0.650846 0.828774 0.035 Uiso 0.239(9) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O1 2.1389(17) . ?
In1 O6 2.1358(17) . ?
In1 O9 2.1989(18) . ?
In1 O11 2.2155(19) . ?
In1 O 2.132(2) . ?
In1 O22 2.1602(18) . ?
In2 O1 2.1437(18) . ?
In2 O2 2.1164(18) . ?
In2 O3 2.1492(17) . ?
In2 O8 2.1474(17) . ?
In2 O10 2.2254(18) . ?
In2 O17 2.2093(18) . ?
In3 O3 2.1222(18) . ?
In3 O5 2.1065(18) . ?
In3 O6 2.1529(18) . ?
In3 O12 2.2167(18) . ?
In3 O18 2.1690(19) . ?
In3 O24 2.1682(19) . ?
In4 O4 2.0711(18) . ?
In4 O6 2.2547(18) . ?
In4 O11 2.3986(19) . ?
In4 O15 2.1862(19) . ?
In4 O18 2.294(2) . ?
In4 O39 2.2667(19) . ?
In4 N1 2.327(2) . ?
In5 O2 2.2014(17) . ?
In5 O8 2.2927(19) . ?
In5 O16 2.244(2) . ?
In5 O21 2.168(2) . ?
In5 O23 2.181(2) . ?
In5 O26 2.194(2) . ?
In5 N7 2.374(2) . ?
In6 O1 2.2189(17) . ?
In6 O8 2.3093(19) . ?
In6 O21 2.139(2) . ?
In6 O22 2.2411(19) . ?
In6 O28 2.158(2) . ?
In6 O31 2.200(2) . ?
In6 N3 2.396(2) . ?
In7 O1 2.1692(18) . ?
In7 O4 2.0311(18) . ?
In7 O11 2.4926(19) . ?
In7 O17 2.3869(19) . ?
In7 O28 2.109(2) . ?
In7 O32 2.34(3) . ?
In7 O41 2.38(2) . ?
In7 O32A 2.22(2) . ?
In7 O41A 2.32(2) . ?
In8 O3 2.2033(18) . ?
In8 O4 2.0669(19) . ?
In8 O17 2.3897(18) . ?
In8 O18 2.4168(19) . ?
In8 O25 2.133(2) . ?
In8 O29 2.2220(19) . ?
In8 N2 2.396(2) . ?
In9 O2 2.1294(18) . ?
In9 O5 2.1246(18) . ?
In9 O 2.149(2) . ?
In9 O14 2.250(2) . ?
In9 O16 2.0982(19) . ?
In9 O20 2.1090(19) . ?
In10 O3 2.1955(18) . ?
In10 O7 2.040(2) . ?
In10 O10 2.3662(18) . ?
In10 O24 2.376(2) . ?
In10 O25 2.127(2) . ?
In10 O33 2.391(2) . ?
In10 O36 2.270(2) . ?
In11 O6 2.1809(18) . ?
In11 O12 2.1939(19) . ?
In11 O15 2.1476(19) . ?
In11 O19 2.1096(19) . ?
In11 O27 2.146(2) . ?
In11 O35 2.113(2) . ?
In12 O2 2.1753(18) . ?
In12 O7 2.0643(19) . ?
In12 O10 2.5336(19) . ?
In12 O14 2.271(2) . ?
In12 O23 2.1409(19) . ?
In12 O38 2.360(2) . ?
In12 N5 2.354(2) . ?
In13 O5 2.1839(18) . ?
In13 O12 2.4391(19) . ?
In13 O19 2.120(2) . ?
In13 O20 2.1974(19) . ?
In13 O30 2.145(2) . ?
In13 O43 2.248(2) . ?
In13 N4 2.391(2) . ?
In14 O5 2.2140(18) . ?
In14 O7 2.088(2) . ?
In14 O14 2.305(2) . ?
In14 O24 2.482(2) . ?
In14 O30 2.206(2) . ?
In14 O37 2.187(2) . ?
In14 N6 2.385(3) . ?
In15 O8 2.1409(18) . ?
In15 O26 2.119(2) . ?
In15 O31 2.099(2) . ?
In15 O34 2.251(2) . ?
In15 O40 2.285(2) . ?
In15 O42 2.134(3) . ?
In15 O42A 2.187(17) . ?
O9 C1 1.259(3) . ?
O10 C8 1.422(3) . ?
O11 C10 1.425(3) . ?
O12 H12 1.0000 . ?
O H 0.9500 . ?
O14 H14 0.8701 . ?
O14 C81 1.460(5) . ?
O15 C31 1.419(4) . ?
O16 C68 1.388(4) . ?
O16 C68A 1.378(11) . ?
O17 C17 1.426(3) . ?
O18 H18 0.8701 . ?
O18 C18 1.483(8) . ?
O19 C3 1.416(3) . ?
O20 C2 1.404(3) . ?
O21 C58 1.406(7) . ?
O21 C58A 1.392(18) . ?
O22 C5 1.404(3) . ?
O23 C15 1.424(3) . ?
O24 C38 1.434(3) . ?
O25 C25 1.433(3) . ?
O26 C61 1.428(5) . ?
O26 C61A 1.437(15) . ?
O27 C1 1.261(3) . ?
O28 C19 1.418(3) . ?
O29 C20 1.436(4) . ?
O30 C44 1.432(4) . ?
O31 C33 1.412(4) . ?
O32 C14 1.36(3) . ?
O33 C6 1.263(4) . ?
O34 C30 1.267(4) . ?
O35 C53 1.297(4) . ?
O36 C6 1.257(4) . ?
O37 C24 1.448(5) . ?
O38 C36 1.442(4) . ?
O39 C35 1.416(4) . ?
O40 C30 1.257(4) . ?
O41 C14 1.25(3) . ?
O42 C60 1.292(5) . ?
O43 C65 1.436(4) . ?
N1 C16 1.482(4) . ?
N1 C93 1.486(4) . ?
N1 C39 1.495(4) . ?
N2 C9 1.475(4) . ?
N2 C11 1.482(4) . ?
N2 C13 1.495(4) . ?
N3 C7 1.482(4) . ?
N3 C23 1.482(4) . ?
N3 C28 1.470(4) . ?
N4 C12 1.483(4) . ?
N4 C26 1.489(4) . ?
N4 C56 1.485(4) . ?
N5 C21 1.481(4) . ?
N5 C27 1.489(4) . ?
N5 C32 1.492(4) . ?
N6 C34 1.486(5) . ?
N6 C42 1.483(4) . ?
N6 C46 1.476(5) . ?
N7 C45 1.491(6) . ?
N7 C55 1.483(7) . ?
N7 C59 1.473(6) . ?
N7 C55A 1.452(17) . ?
N7 C59A 1.483(15) . ?
N7 C45A 1.451(17) . ?
C1 C4 1.494(3) . ?
O44 H44 0.8400 . ?
O44 C53 1.221(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C12 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C26 1.527(4) . ?
C4 C22 1.3900 . ?
C4 C41 1.3900 . ?
C22 H22 0.9500 . ?
C22 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C41 1.3900 . ?
C41 H41 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.522(4) . ?
O45 H45 0.8400 . ?
O45 C60 1.233(5) . ?
C6 C29 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C21 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C17 1.524(4) . ?
O46 C63 1.253(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C93 1.530(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C25 1.513(4) . ?
O47 H47B 0.8400 . ?
O47 C63 1.268(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C20 1.517(4) . ?
C14 C40 1.518(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C32 1.512(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C31 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C23 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C46 1.507(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C36 1.506(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C33 1.521(5) . ?
C30 C43 1.490(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C38 1.512(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C39 1.511(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C89 1.3900 . ?
C40 C47 1.3900 . ?
C89 H89 0.9500 . ?
C89 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C47 1.3900 . ?
C47 H47 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C44 1.515(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C61 1.525(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C49 C52 1.3900 . ?
C48 H48 0.9500 . ?
C48 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C52 1.3900 . ?
C52 C60 1.496(4) . ?
C53 C57 1.508(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C68 1.468(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C65 1.512(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.500(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 C74 1.507(6) . ?
C64 H64 0.9500 . ?
C64 C57 1.3900 . ?
C64 C77 1.3900 . ?
C57 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C77 1.3900 . ?
C77 H77 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C50 1.3900 . ?
C72 C82 1.3900 . ?
C50 H50 0.9500 . ?
C50 C43 1.3900 . ?
C43 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C82 1.3900 . ?
C82 H82 0.9500 . ?
C73 H73 0.9500 . ?
C73 C70 1.3900 . ?
C73 C76 1.3900 . ?
C70 H70 0.9500 . ?
C70 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C29 1.3900 . ?
C29 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C76 1.3900 . ?
C76 H76 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C85 1.3900 . ?
C88 C92 1.3900 . ?
C85 H85 0.9500 . ?
C85 C74 1.3900 . ?
C74 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C92 1.3900 . ?
C92 H92 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O13 H13C 0.8700 . ?
O13 H13D 0.8700 . ?
O48 H48B 0.8699 . ?
O48 H48C 0.8701 . ?
O42A C60A 1.200(16) . ?
O45A H45C 0.8400 . ?
O45A C60A 1.252(15) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A C62A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C52A 1.3900 . ?
C52A C66A 1.3900 . ?
C52A C60A 1.505(15) . ?
C66A H66A 0.9500 . ?
C66A C79A 1.3900 . ?
C79A H79A 0.9500 . ?
C79A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C90A H90A 0.9500 . ?
C90A C92A 1.3900 . ?
C90A C83A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C74A 1.3900 . ?
C74A C83A 1.3900 . ?
C74A C63A 1.497(17) . ?
C83A H83A 0.9500 . ?
O46A H46C 0.8400 . ?
O46A C63A 1.298(15) . ?
C63A O47A 1.230(16) . ?
O49 H49B 0.8700 . ?
O49 H49C 0.8701 . ?
C86A H86A 0.9500 . ?
C86A C78A 1.3900 . ?
C86A C91A 1.3900 . ?
C78A H78A 0.9500 . ?
C78A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C40A 1.3900 . ?
C40A C89A 1.3900 . ?
C40A C14A 1.500(14) . ?
C89A H89A 0.9500 . ?
C89A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
O32A C14A 1.192(18) . ?
O41A C14A 1.302(17) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C68A 1.490(18) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C58A 1.512(18) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C45A H45D 0.9900 . ?
C45A H45E 0.9900 . ?
C45A C61A 1.512(17) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O9 160.14(7) . . ?
O1 In1 O11 83.98(7) . . ?
O1 In1 O22 76.83(7) . . ?
O6 In1 O1 97.12(7) . . ?
O6 In1 O9 99.94(7) . . ?
O6 In1 O11 79.07(7) . . ?
O6 In1 O22 172.29(7) . . ?
O9 In1 O11 89.32(7) . . ?
O In1 O1 92.50(7) . . ?
O In1 O6 98.29(7) . . ?
O In1 O9 95.02(7) . . ?
O In1 O11 175.27(7) . . ?
O In1 O22 86.86(8) . . ?
O22 In1 O9 85.25(7) . . ?
O22 In1 O11 95.39(7) . . ?
O1 In2 O3 93.99(7) . . ?
O1 In2 O8 83.60(7) . . ?
O1 In2 O10 171.81(7) . . ?
O1 In2 O17 79.50(7) . . ?
O2 In2 O1 99.65(7) . . ?
O2 In2 O3 94.65(7) . . ?
O2 In2 O8 80.64(7) . . ?
O2 In2 O10 82.02(7) . . ?
O2 In2 O17 175.73(7) . . ?
O3 In2 O10 77.86(7) . . ?
O3 In2 O17 81.27(7) . . ?
O8 In2 O3 174.24(7) . . ?
O8 In2 O10 104.59(7) . . ?
O8 In2 O17 103.37(7) . . ?
O17 In2 O10 98.24(7) . . ?
O3 In3 O6 101.87(7) . . ?
O3 In3 O12 177.80(7) . . ?
O3 In3 O18 80.08(7) . . ?
O3 In3 O24 82.30(7) . . ?
O5 In3 O3 100.56(7) . . ?
O5 In3 O6 99.71(7) . . ?
O5 In3 O12 78.38(7) . . ?
O5 In3 O18 177.91(7) . . ?
O5 In3 O24 82.60(7) . . ?
O6 In3 O12 80.23(7) . . ?
O6 In3 O18 82.07(7) . . ?
O6 In3 O24 174.69(7) . . ?
O18 In3 O12 100.91(7) . . ?
O24 In3 O12 95.63(7) . . ?
O24 In3 O18 95.53(7) . . ?
O4 In4 O6 101.81(7) . . ?
O4 In4 O11 75.12(7) . . ?
O4 In4 O15 170.10(8) . . ?
O4 In4 O18 79.88(7) . . ?
O4 In4 O39 82.07(7) . . ?
O4 In4 N1 111.34(8) . . ?
O6 In4 O11 73.00(6) . . ?
O6 In4 O18 77.18(6) . . ?
O6 In4 O39 153.43(7) . . ?
O6 In4 N1 125.38(7) . . ?
O15 In4 O6 76.41(7) . . ?
O15 In4 O11 113.12(7) . . ?
O15 In4 O18 90.25(7) . . ?
O15 In4 O39 95.22(7) . . ?
O15 In4 N1 76.92(8) . . ?
O18 In4 O11 135.69(7) . . ?
O18 In4 N1 148.87(7) . . ?
O39 In4 O11 132.59(7) . . ?
O39 In4 O18 77.70(7) . . ?
O39 In4 N1 75.43(8) . . ?
N1 In4 O11 75.17(7) . . ?
O2 In5 O8 75.72(6) . . ?
O2 In5 O16 74.93(7) . . ?
O2 In5 N7 146.79(8) . . ?
O8 In5 N7 133.69(8) . . ?
O16 In5 O8 139.87(7) . . ?
O16 In5 N7 71.92(8) . . ?
O21 In5 O2 101.89(7) . . ?
O21 In5 O8 75.90(7) . . ?
O21 In5 O16 84.06(8) . . ?
O21 In5 O23 170.34(8) . . ?
O21 In5 O26 99.83(8) . . ?
O21 In5 N7 76.77(8) . . ?
O23 In5 O2 75.88(7) . . ?
O23 In5 O8 112.16(7) . . ?
O23 In5 O16 86.29(8) . . ?
O23 In5 O26 87.66(8) . . ?
O23 In5 N7 99.83(8) . . ?
O26 In5 O2 138.06(7) . . ?
O26 In5 O8 75.43(7) . . ?
O26 In5 O16 143.06(7) . . ?
O26 In5 N7 73.32(8) . . ?
O1 In6 O8 78.32(6) . . ?
O1 In6 O22 73.59(6) . . ?
O1 In6 N3 130.72(8) . . ?
O8 In6 N3 145.82(7) . . ?
O21 In6 O1 102.60(7) . . ?
O21 In6 O8 76.10(7) . . ?
O21 In6 O22 82.95(8) . . ?
O21 In6 O28 174.71(8) . . ?
O21 In6 O31 90.48(8) . . ?
O21 In6 N3 108.13(9) . . ?
O22 In6 O8 140.09(7) . . ?
O22 In6 N3 73.08(8) . . ?
O28 In6 O1 75.55(7) . . ?
O28 In6 O8 98.63(7) . . ?
O28 In6 O22 101.11(8) . . ?
O28 In6 O31 88.45(8) . . ?
O28 In6 N3 76.47(9) . . ?
O31 In6 O1 145.08(7) . . ?
O31 In6 O8 73.61(7) . . ?
O31 In6 O22 140.82(7) . . ?
O31 In6 N3 72.47(8) . . ?
O1 In7 O11 77.02(6) . . ?
O1 In7 O17 75.16(6) . . ?
O1 In7 O32 138.4(6) . . ?
O1 In7 O41 152.0(5) . . ?
O1 In7 O32A 142.1(5) . . ?
O1 In7 O41A 156.7(4) . . ?
O4 In7 O1 98.82(7) . . ?
O4 In7 O11 73.67(7) . . ?
O4 In7 O17 77.20(7) . . ?
O4 In7 O28 168.92(8) . . ?
O4 In7 O32 103.2(10) . . ?
O4 In7 O41 97.3(5) . . ?
O4 In7 O32A 99.2(8) . . ?
O4 In7 O41A 90.0(4) . . ?
O17 In7 O11 135.59(6) . . ?
O28 In7 O1 77.62(7) . . ?
O28 In7 O11 115.15(7) . . ?
O28 In7 O17 91.72(7) . . ?
O28 In7 O32 85.9(10) . . ?
O28 In7 O41 82.3(5) . . ?
O28 In7 O32A 89.7(8) . . ?
O28 In7 O41A 89.6(4) . . ?
O32 In7 O11 76.0(7) . . ?
O32 In7 O17 144.1(5) . . ?
O32 In7 O41 57.8(7) . . ?
O41 In7 O11 129.8(4) . . ?
O41 In7 O17 86.3(4) . . ?
O32A In7 O11 76.5(6) . . ?
O32A In7 O17 141.6(5) . . ?
O32A In7 O41A 55.6(6) . . ?
O41A In7 O11 126.3(4) . . ?
O41A In7 O17 86.0(4) . . ?
O3 In8 O17 76.23(6) . . ?
O3 In8 O18 73.23(6) . . ?
O3 In8 O29 151.21(7) . . ?
O3 In8 N2 128.57(7) . . ?
O4 In8 O3 100.68(7) . . ?
O4 In8 O17 76.49(7) . . ?
O4 In8 O18 77.10(7) . . ?
O4 In8 O25 173.96(8) . . ?
O4 In8 O29 82.20(7) . . ?
O4 In8 N2 109.82(8) . . ?
O17 In8 O18 134.59(6) . . ?
O17 In8 N2 72.16(7) . . ?
O25 In8 O3 76.11(7) . . ?
O25 In8 O17 107.36(7) . . ?
O25 In8 O18 97.00(7) . . ?
O25 In8 O29 98.13(8) . . ?
O25 In8 N2 76.01(8) . . ?
O29 In8 O17 131.54(7) . . ?
O29 In8 O18 79.67(7) . . ?
O29 In8 N2 75.16(8) . . ?
N2 In8 O18 152.49(7) . . ?
O2 In9 O 95.44(7) . . ?
O2 In9 O14 79.60(7) . . ?
O5 In9 O2 95.75(7) . . ?
O5 In9 O 99.56(7) . . ?
O5 In9 O14 78.94(7) . . ?
O In9 O14 174.59(7) . . ?
O16 In9 O2 79.53(7) . . ?
O16 In9 O5 168.79(8) . . ?
O16 In9 O 91.05(8) . . ?
O16 In9 O14 90.17(8) . . ?
O16 In9 O20 104.21(7) . . ?
O20 In9 O2 167.71(8) . . ?
O20 In9 O5 78.39(7) . . ?
O20 In9 O 96.18(8) . . ?
O20 In9 O14 88.63(8) . . ?
O3 In10 O10 74.02(6) . . ?
O3 In10 O24 76.16(7) . . ?
O3 In10 O33 150.23(7) . . ?
O3 In10 O36 143.08(7) . . ?
O7 In10 O3 101.02(7) . . ?
O7 In10 O10 78.21(7) . . ?
O7 In10 O24 76.49(8) . . ?
O7 In10 O25 177.00(8) . . ?
O7 In10 O33 95.45(8) . . ?
O7 In10 O36 98.61(8) . . ?
O10 In10 O24 135.92(6) . . ?
O10 In10 O33 85.45(7) . . ?
O24 In10 O33 132.26(7) . . ?
O25 In10 O3 76.40(7) . . ?
O25 In10 O10 102.38(7) . . ?
O25 In10 O24 101.28(8) . . ?
O25 In10 O33 87.53(7) . . ?
O25 In10 O36 82.80(8) . . ?
O36 In10 O10 141.05(7) . . ?
O36 In10 O24 78.48(7) . . ?
O36 In10 O33 55.95(7) . . ?
O6 In11 O12 80.13(7) . . ?
O15 In11 O6 78.79(7) . . ?
O15 In11 O12 100.14(7) . . ?
O19 In11 O6 92.76(7) . . ?
O19 In11 O12 77.88(7) . . ?
O19 In11 O15 171.54(7) . . ?
O19 In11 O27 92.14(8) . . ?
O19 In11 O35 99.01(8) . . ?
O27 In11 O6 94.72(7) . . ?
O27 In11 O12 168.45(7) . . ?
O27 In11 O15 88.88(8) . . ?
O35 In11 O6 163.12(7) . . ?
O35 In11 O12 90.50(8) . . ?
O35 In11 O15 89.20(8) . . ?
O35 In11 O27 96.87(8) . . ?
O2 In12 O10 74.06(6) . . ?
O2 In12 O14 78.16(7) . . ?
O2 In12 O38 154.73(7) . . ?
O2 In12 N5 128.28(8) . . ?
O7 In12 O2 100.97(7) . . ?
O7 In12 O10 73.95(7) . . ?
O7 In12 O14 79.53(7) . . ?
O7 In12 O23 175.83(8) . . ?
O7 In12 O38 79.80(8) . . ?
O7 In12 N5 106.60(8) . . ?
O14 In12 O10 136.63(7) . . ?
O14 In12 O38 77.16(8) . . ?
O14 In12 N5 148.92(8) . . ?
O23 In12 O2 77.25(7) . . ?
O23 In12 O10 108.93(7) . . ?
O23 In12 O14 96.38(7) . . ?
O23 In12 O38 100.17(8) . . ?
O23 In12 N5 77.31(8) . . ?
O38 In12 O10 129.15(7) . . ?
N5 In12 O10 72.85(7) . . ?
N5 In12 O38 74.17(8) . . ?
O5 In13 O12 72.25(6) . . ?
O5 In13 O20 75.27(7) . . ?
O5 In13 O43 140.11(7) . . ?
O5 In13 N4 147.11(8) . . ?
O19 In13 O5 99.47(7) . . ?
O19 In13 O12 72.43(7) . . ?
O19 In13 O20 92.51(8) . . ?
O19 In13 O30 176.89(8) . . ?
O19 In13 O43 94.72(8) . . ?
O19 In13 N4 76.46(8) . . ?
O20 In13 O12 141.00(7) . . ?
O20 In13 O43 141.28(7) . . ?
O20 In13 N4 72.36(8) . . ?
O30 In13 O5 77.69(7) . . ?
O30 In13 O12 105.33(7) . . ?
O30 In13 O20 87.99(8) . . ?
O30 In13 O43 86.79(8) . . ?
O30 In13 N4 106.60(8) . . ?
O43 In13 O12 76.98(7) . . ?
O43 In13 N4 72.53(8) . . ?
N4 In13 O12 133.87(8) . . ?
O5 In14 O14 75.97(7) . . ?
O5 In14 O24 73.62(6) . . ?
O5 In14 N6 123.50(9) . . ?
O7 In14 O5 99.91(7) . . ?
O7 In14 O14 78.28(7) . . ?
O7 In14 O24 73.32(7) . . ?
O7 In14 O30 173.13(7) . . ?
O7 In14 O37 84.95(9) . . ?
O7 In14 N6 110.19(9) . . ?
O14 In14 O24 133.47(7) . . ?
O14 In14 N6 154.85(9) . . ?
O30 In14 O5 75.82(7) . . ?
O30 In14 O14 95.36(7) . . ?
O30 In14 O24 110.06(7) . . ?
O30 In14 N6 76.68(9) . . ?
O37 In14 O5 155.10(8) . . ?
O37 In14 O14 81.23(8) . . ?
O37 In14 O24 130.68(8) . . ?
O37 In14 O30 96.72(9) . . ?
O37 In14 N6 76.17(10) . . ?
N6 In14 O24 71.11(9) . . ?
O8 In15 O34 104.40(7) . . ?
O8 In15 O40 92.57(7) . . ?
O8 In15 O42A 160.3(4) . . ?
O26 In15 O8 80.27(7) . . ?
O26 In15 O34 88.69(8) . . ?
O26 In15 O40 142.73(8) . . ?
O26 In15 O42 105.01(11) . . ?
O26 In15 O42A 87.9(4) . . ?
O31 In15 O8 79.21(7) . . ?
O31 In15 O26 104.73(9) . . ?
O31 In15 O34 166.55(9) . . ?
O31 In15 O40 109.78(9) . . ?
O31 In15 O42 91.50(10) . . ?
O31 In15 O42A 88.8(4) . . ?
O34 In15 O40 57.51(8) . . ?
O42 In15 O8 170.31(10) . . ?
O42 In15 O34 84.03(10) . . ?
O42 In15 O40 87.97(10) . . ?
O42A In15 O34 90.9(4) . . ?
O42A In15 O40 106.3(4) . . ?
In1 O1 In2 133.78(9) . . ?
In1 O1 In6 104.40(7) . . ?
In1 O1 In7 105.54(8) . . ?
In2 O1 In6 100.49(7) . . ?
In2 O1 In7 107.25(7) . . ?
In7 O1 In6 100.75(7) . . ?
In2 O2 In5 103.80(7) . . ?
In2 O2 In9 131.58(9) . . ?
In2 O2 In12 109.37(8) . . ?
In9 O2 In5 101.55(7) . . ?
In9 O2 In12 104.53(8) . . ?
In12 O2 In5 102.27(7) . . ?
In2 O3 In8 105.10(8) . . ?
In2 O3 In10 107.94(8) . . ?
In3 O3 In2 127.89(8) . . ?
In3 O3 In8 107.40(8) . . ?
In3 O3 In10 104.21(7) . . ?
In10 O3 In8 101.37(7) . . ?
In7 O4 In4 118.31(9) . . ?
In7 O4 In8 113.91(9) . . ?
In8 O4 In4 110.59(9) . . ?
In3 O5 In9 127.10(9) . . ?
In3 O5 In13 110.28(8) . . ?
In3 O5 In14 107.01(7) . . ?
In9 O5 In13 101.56(7) . . ?
In9 O5 In14 105.98(8) . . ?
In13 O5 In14 102.27(7) . . ?
In1 O6 In3 126.27(8) . . ?
In1 O6 In4 106.98(8) . . ?
In1 O6 In11 117.32(8) . . ?
In3 O6 In4 101.06(7) . . ?
In3 O6 In11 100.85(7) . . ?
In11 O6 In4 100.49(7) . . ?
In10 O7 In12 116.32(9) . . ?
In10 O7 In14 116.95(10) . . ?
In12 O7 In14 107.73(8) . . ?
In2 O8 In5 99.82(7) . . ?
In2 O8 In6 97.57(7) . . ?
In5 O8 In6 98.85(7) . . ?
In15 O8 In2 150.48(9) . . ?
In15 O8 In5 99.72(7) . . ?
In15 O8 In6 101.04(7) . . ?
C1 O9 In1 129.96(17) . . ?
In2 O10 In10 99.81(7) . . ?
In2 O10 In12 94.55(6) . . ?
In10 O10 In12 90.67(6) . . ?
C8 O10 In2 126.80(16) . . ?
C8 O10 In10 125.27(15) . . ?
C8 O10 In12 109.91(16) . . ?
In1 O11 In4 99.73(7) . . ?
In1 O11 In7 93.34(7) . . ?
In4 O11 In7 92.10(6) . . ?
C10 O11 In1 128.09(15) . . ?
C10 O11 In4 111.95(15) . . ?
C10 O11 In7 124.01(15) . . ?
In3 O12 In13 98.15(7) . . ?
In3 O12 H12 119.2 . . ?
In11 O12 In3 98.47(7) . . ?
In11 O12 In13 97.99(7) . . ?
In11 O12 H12 119.2 . . ?
In13 O12 H12 119.2 . . ?
In1 O In9 132.89(9) . . ?
In1 O H 113.6 . . ?
In9 O H 113.6 . . ?
In9 O14 In12 97.70(8) . . ?
In9 O14 In14 99.06(8) . . ?
In9 O14 H14 124.7 . . ?
In12 O14 In14 94.25(7) . . ?
In12 O14 H14 109.4 . . ?
In14 O14 H14 124.7 . . ?
C81 O14 In9 114.0(2) . . ?
C81 O14 In12 122.9(2) . . ?
C81 O14 In14 123.5(2) . . ?
In11 O15 In4 103.79(8) . . ?
C31 O15 In4 114.97(17) . . ?
C31 O15 In11 121.32(17) . . ?
In9 O16 In5 101.13(7) . . ?
C68 O16 In5 122.4(2) . . ?
C68 O16 In9 134.1(2) . . ?
C68A O16 In5 109.6(6) . . ?
C68A O16 In9 141.1(6) . . ?
In2 O17 In7 98.07(7) . . ?
In2 O17 In8 97.34(7) . . ?
In7 O17 In8 91.97(6) . . ?
C17 O17 In2 125.14(16) . . ?
C17 O17 In7 121.39(16) . . ?
C17 O17 In8 115.87(15) . . ?
In3 O18 In4 99.32(7) . . ?
In3 O18 In8 98.83(7) . . ?
In3 O18 H18 127.0 . . ?
In4 O18 In8 92.42(7) . . ?
In4 O18 H18 125.6 . . ?
In8 O18 H18 105.1 . . ?
C18 O18 In3 118.2(4) . . ?
C18 O18 In4 119.4(5) . . ?
C18 O18 In8 123.2(4) . . ?
In11 O19 In13 111.70(8) . . ?
C3 O19 In11 131.32(18) . . ?
C3 O19 In13 115.87(17) . . ?
In9 O20 In13 101.62(8) . . ?
C2 O20 In9 131.22(17) . . ?
C2 O20 In13 121.98(17) . . ?
In6 O21 In5 108.50(8) . . ?
C58 O21 In5 116.4(4) . . ?
C58 O21 In6 127.5(5) . . ?
C58A O21 In5 114.2(13) . . ?
C58A O21 In6 134.6(15) . . ?
In1 O22 In6 102.95(7) . . ?
C5 O22 In1 127.11(17) . . ?
C5 O22 In6 118.43(16) . . ?
In12 O23 In5 104.10(8) . . ?
C15 O23 In5 128.26(18) . . ?
C15 O23 In12 114.12(17) . . ?
In3 O24 In10 97.04(7) . . ?
In3 O24 In14 96.44(7) . . ?
In10 O24 In14 92.81(7) . . ?
C38 O24 In3 123.86(18) . . ?
C38 O24 In10 124.79(17) . . ?
C38 O24 In14 114.65(19) . . ?
In10 O25 In8 106.06(8) . . ?
C25 O25 In8 115.54(18) . . ?
C25 O25 In10 129.42(18) . . ?
In15 O26 In5 103.63(8) . . ?
C61 O26 In5 119.5(3) . . ?
C61 O26 In15 129.8(3) . . ?
C61A O26 In5 120.4(8) . . ?
C61A O26 In15 115.1(8) . . ?
C1 O27 In11 135.09(19) . . ?
In7 O28 In6 104.74(8) . . ?
C19 O28 In6 114.92(18) . . ?
C19 O28 In7 131.24(19) . . ?
C20 O29 In8 107.53(16) . . ?
In13 O30 In14 103.81(8) . . ?
C44 O30 In13 126.4(2) . . ?
C44 O30 In14 112.54(19) . . ?
In15 O31 In6 106.12(8) . . ?
C33 O31 In6 122.12(18) . . ?
C33 O31 In15 131.45(18) . . ?
C14 O32 In7 86.9(15) . . ?
C6 O33 In10 88.87(17) . . ?
C30 O34 In15 92.02(18) . . ?
C53 O35 In11 124.54(19) . . ?
C6 O36 In10 94.57(17) . . ?
C24 O37 In14 106.6(2) . . ?
C36 O38 In12 105.26(18) . . ?
C35 O39 In4 107.17(17) . . ?
C30 O40 In15 90.73(18) . . ?
C14 O41 In7 88.0(14) . . ?
C60 O42 In15 127.1(3) . . ?
C65 O43 In13 119.68(17) . . ?
C16 N1 In4 106.86(17) . . ?
C16 N1 C93 113.0(2) . . ?
C16 N1 C39 110.2(2) . . ?
C93 N1 In4 107.72(16) . . ?
C93 N1 C39 109.8(2) . . ?
C39 N1 In4 109.23(18) . . ?
C9 N2 In8 109.82(16) . . ?
C9 N2 C11 111.8(2) . . ?
C9 N2 C13 111.1(2) . . ?
C11 N2 In8 105.78(17) . . ?
C11 N2 C13 110.6(2) . . ?
C13 N2 In8 107.44(17) . . ?
C7 N3 In6 108.38(17) . . ?
C23 N3 In6 106.39(18) . . ?
C23 N3 C7 110.9(3) . . ?
C28 N3 In6 107.6(2) . . ?
C28 N3 C7 110.6(2) . . ?
C28 N3 C23 112.8(3) . . ?
C12 N4 In13 108.04(17) . . ?
C12 N4 C26 112.0(2) . . ?
C12 N4 C56 110.5(2) . . ?
C26 N4 In13 106.50(16) . . ?
C56 N4 In13 108.13(17) . . ?
C56 N4 C26 111.5(2) . . ?
C21 N5 In12 110.31(17) . . ?
C21 N5 C27 109.9(2) . . ?
C21 N5 C32 111.1(2) . . ?
C27 N5 In12 109.68(19) . . ?
C27 N5 C32 110.2(2) . . ?
C32 N5 In12 105.59(17) . . ?
C34 N6 In14 111.60(19) . . ?
C42 N6 In14 104.75(18) . . ?
C42 N6 C34 111.0(3) . . ?
C46 N6 In14 107.5(2) . . ?
C46 N6 C34 109.9(3) . . ?
C46 N6 C42 111.9(3) . . ?
C45 N7 In5 104.3(3) . . ?
C55 N7 In5 109.3(3) . . ?
C55 N7 C45 110.8(4) . . ?
C59 N7 In5 103.0(3) . . ?
C59 N7 C45 112.3(4) . . ?
C59 N7 C55 116.2(4) . . ?
C55A N7 In5 111.4(10) . . ?
C55A N7 C59A 106.6(14) . . ?
C59A N7 In5 110.2(8) . . ?
C45A N7 In5 107.1(11) . . ?
C45A N7 C55A 109.9(12) . . ?
C45A N7 C59A 111.7(13) . . ?
O9 C1 O27 126.0(3) . . ?
O9 C1 C4 118.7(2) . . ?
O27 C1 C4 115.3(2) . . ?
C53 O44 H44 109.5 . . ?
O20 C2 H2A 110.0 . . ?
O20 C2 H2B 110.0 . . ?
O20 C2 C12 108.7(2) . . ?
H2A C2 H2B 108.3 . . ?
C12 C2 H2A 110.0 . . ?
C12 C2 H2B 110.0 . . ?
O19 C3 H3A 109.8 . . ?
O19 C3 H3B 109.8 . . ?
O19 C3 C26 109.4(2) . . ?
H3A C3 H3B 108.2 . . ?
C26 C3 H3A 109.8 . . ?
C26 C3 H3B 109.8 . . ?
C22 C4 C1 121.11(16) . . ?
C22 C4 C41 120.0 . . ?
C41 C4 C1 118.88(16) . . ?
C4 C22 H22 120.0 . . ?
C4 C22 C67 120.0 . . ?
C67 C22 H22 120.0 . . ?
C22 C67 H67 120.0 . . ?
C71 C67 C22 120.0 . . ?
C71 C67 H67 120.0 . . ?
C67 C71 H71 120.0 . . ?
C67 C71 C75 120.0 . . ?
C75 C71 H71 120.0 . . ?
C71 C75 H75 120.0 . . ?
C41 C75 C71 120.0 . . ?
C41 C75 H75 120.0 . . ?
C4 C41 H41 120.0 . . ?
C75 C41 C4 120.0 . . ?
C75 C41 H41 120.0 . . ?
O22 C5 H5A 109.7 . . ?
O22 C5 H5B 109.7 . . ?
O22 C5 C7 110.0(2) . . ?
H5A C5 H5B 108.2 . . ?
C7 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
C60 O45 H45 109.5 . . ?
O33 C6 C29 121.3(3) . . ?
O36 C6 O33 120.6(3) . . ?
O36 C6 C29 118.1(2) . . ?
N3 C7 C5 110.3(2) . . ?
N3 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O10 C8 H8A 109.3 . . ?
O10 C8 H8B 109.3 . . ?
O10 C8 C21 111.5(2) . . ?
H8A C8 H8B 108.0 . . ?
C21 C8 H8A 109.3 . . ?
C21 C8 H8B 109.3 . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
N2 C9 C17 112.4(2) . . ?
H9A C9 H9B 107.8 . . ?
C17 C9 H9A 109.1 . . ?
C17 C9 H9B 109.1 . . ?
O11 C10 H10A 109.4 . . ?
O11 C10 H10B 109.4 . . ?
O11 C10 C93 111.1(2) . . ?
H10A C10 H10B 108.0 . . ?
C93 C10 H10A 109.4 . . ?
C93 C10 H10B 109.4 . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
N2 C11 C25 110.0(2) . . ?
H11A C11 H11B 108.2 . . ?
C25 C11 H11A 109.7 . . ?
C25 C11 H11B 109.7 . . ?
C63 O47 H47B 109.5 . . ?
N4 C12 C2 110.6(2) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
N2 C13 C20 110.1(2) . . ?
H13A C13 H13B 108.2 . . ?
C20 C13 H13A 109.6 . . ?
C20 C13 H13B 109.6 . . ?
O32 C14 C40 111.7(18) . . ?
O41 C14 O32 122(3) . . ?
O41 C14 C40 119.7(19) . . ?
O23 C15 H15A 109.6 . . ?
O23 C15 H15B 109.6 . . ?
O23 C15 C32 110.2(2) . . ?
H15A C15 H15B 108.1 . . ?
C32 C15 H15A 109.6 . . ?
C32 C15 H15B 109.6 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 C31 110.6(2) . . ?
H16A C16 H16B 108.1 . . ?
C31 C16 H16A 109.5 . . ?
C31 C16 H16B 109.5 . . ?
O17 C17 C9 110.2(2) . . ?
O17 C17 H17A 109.6 . . ?
O17 C17 H17B 109.6 . . ?
C9 C17 H17A 109.6 . . ?
C9 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N1 C93 C10 113.2(2) . . ?
N1 C93 H93A 108.9 . . ?
N1 C93 H93B 108.9 . . ?
C10 C93 H93A 108.9 . . ?
C10 C93 H93B 108.9 . . ?
H93A C93 H93B 107.8 . . ?
O28 C19 H19A 109.6 . . ?
O28 C19 H19B 109.6 . . ?
O28 C19 C23 110.1(2) . . ?
H19A C19 H19B 108.2 . . ?
C23 C19 H19A 109.6 . . ?
C23 C19 H19B 109.6 . . ?
O29 C20 C13 108.0(3) . . ?
O29 C20 H20A 110.1 . . ?
O29 C20 H20B 110.1 . . ?
C13 C20 H20A 110.1 . . ?
C13 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N5 C21 C8 113.4(2) . . ?
N5 C21 H21A 108.9 . . ?
N5 C21 H21B 108.9 . . ?
C8 C21 H21A 108.9 . . ?
C8 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N3 C23 C19 113.2(3) . . ?
N3 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C19 C23 H23A 108.9 . . ?
C19 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O37 C24 H24A 109.7 . . ?
O37 C24 H24B 109.7 . . ?
O37 C24 C46 109.6(3) . . ?
H24A C24 H24B 108.2 . . ?
C46 C24 H24A 109.7 . . ?
C46 C24 H24B 109.7 . . ?
O25 C25 C11 109.4(2) . . ?
O25 C25 H25A 109.8 . . ?
O25 C25 H25B 109.8 . . ?
C11 C25 H25A 109.8 . . ?
C11 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N4 C26 C3 113.6(2) . . ?
N4 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
C3 C26 H26A 108.9 . . ?
C3 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N5 C27 H27A 109.4 . . ?
N5 C27 H27B 109.4 . . ?
N5 C27 C36 111.1(3) . . ?
H27A C27 H27B 108.0 . . ?
C36 C27 H27A 109.4 . . ?
C36 C27 H27B 109.4 . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
N3 C28 C33 112.1(3) . . ?
H28A C28 H28B 107.9 . . ?
C33 C28 H28A 109.2 . . ?
C33 C28 H28B 109.2 . . ?
O34 C30 C43 118.5(3) . . ?
O40 C30 O34 119.7(3) . . ?
O40 C30 C43 121.8(3) . . ?
O15 C31 C16 111.2(2) . . ?
O15 C31 H31A 109.4 . . ?
O15 C31 H31B 109.4 . . ?
C16 C31 H31A 109.4 . . ?
C16 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N5 C32 C15 110.1(2) . . ?
N5 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C15 C32 H32A 109.6 . . ?
C15 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O31 C33 C28 108.8(3) . . ?
O31 C33 H33A 109.9 . . ?
O31 C33 H33B 109.9 . . ?
C28 C33 H33A 109.9 . . ?
C28 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N6 C34 H34A 108.9 . . ?
N6 C34 H34B 108.9 . . ?
N6 C34 C38 113.4(3) . . ?
H34A C34 H34B 107.7 . . ?
C38 C34 H34A 108.9 . . ?
C38 C34 H34B 108.9 . . ?
O39 C35 H35A 109.9 . . ?
O39 C35 H35B 109.9 . . ?
O39 C35 C39 108.9(3) . . ?
H35A C35 H35B 108.3 . . ?
C39 C35 H35A 109.9 . . ?
C39 C35 H35B 109.9 . . ?
O38 C36 C27 107.4(3) . . ?
O38 C36 H36A 110.2 . . ?
O38 C36 H36B 110.2 . . ?
C27 C36 H36A 110.2 . . ?
C27 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O24 C38 C34 109.8(3) . . ?
O24 C38 H38A 109.7 . . ?
O24 C38 H38B 109.7 . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N1 C39 C35 110.6(2) . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C89 C40 C14 117.5(12) . . ?
C89 C40 C47 120.0 . . ?
C47 C40 C14 122.0(12) . . ?
C40 C89 H89 120.0 . . ?
C40 C89 C91 120.0 . . ?
C91 C89 H89 120.0 . . ?
C89 C91 H91 120.0 . . ?
C86 C91 C89 120.0 . . ?
C86 C91 H91 120.0 . . ?
C91 C86 H86 120.0 . . ?
C78 C86 C91 120.0 . . ?
C78 C86 H86 120.0 . . ?
C86 C78 H78 120.0 . . ?
C86 C78 C47 120.0 . . ?
C47 C78 H78 120.0 . . ?
C40 C47 H47 120.0 . . ?
C78 C47 C40 120.0 . . ?
C78 C47 H47 120.0 . . ?
N6 C42 H42A 109.6 . . ?
N6 C42 H42B 109.6 . . ?
N6 C42 C44 110.4(3) . . ?
H42A C42 H42B 108.1 . . ?
C44 C42 H42A 109.6 . . ?
C44 C42 H42B 109.6 . . ?
O30 C44 C42 109.8(3) . . ?
O30 C44 H44A 109.7 . . ?
O30 C44 H44B 109.7 . . ?
C42 C44 H44A 109.7 . . ?
C42 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
N7 C45 C61 110.9(4) . . ?
H45A C45 H45B 108.0 . . ?
C61 C45 H45A 109.5 . . ?
C61 C45 H45B 109.5 . . ?
N6 C46 C24 110.0(3) . . ?
N6 C46 H46A 109.7 . . ?
N6 C46 H46B 109.7 . . ?
C24 C46 H46A 109.7 . . ?
C24 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C52 120.0 . . ?
C52 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C62 C48 C49 120.0 . . ?
C62 C48 H48 120.0 . . ?
C48 C62 H62 120.0 . . ?
C48 C62 C79 120.0 . . ?
C79 C62 H62 120.0 . . ?
C62 C79 H79 120.0 . . ?
C62 C79 C66 120.0 . . ?
C66 C79 H79 120.0 . . ?
C79 C66 H66 120.0 . . ?
C52 C66 C79 120.0 . . ?
C52 C66 H66 120.0 . . ?
C49 C52 C60 119.4(3) . . ?
C66 C52 C49 120.0 . . ?
C66 C52 C60 120.6(3) . . ?
O35 C53 C57 113.9(3) . . ?
O44 C53 O35 126.4(3) . . ?
O44 C53 C57 119.6(3) . . ?
N7 C55 H55A 108.3 . . ?
N7 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C68 C55 N7 116.0(5) . . ?
C68 C55 H55A 108.3 . . ?
C68 C55 H55B 108.3 . . ?
N4 C56 H56A 109.4 . . ?
N4 C56 H56B 109.4 . . ?
N4 C56 C65 111.0(2) . . ?
H56A C56 H56B 108.0 . . ?
C65 C56 H56A 109.4 . . ?
C65 C56 H56B 109.4 . . ?
O21 C58 H58A 109.4 . . ?
O21 C58 H58B 109.4 . . ?
O21 C58 C59 111.0(7) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
N7 C59 C58 113.5(6) . . ?
N7 C59 H59A 108.9 . . ?
N7 C59 H59B 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
O42 C60 C52 114.8(3) . . ?
O45 C60 O42 124.5(4) . . ?
O45 C60 C52 120.7(3) . . ?
O26 C61 C45 111.0(4) . . ?
O26 C61 H61A 109.4 . . ?
O26 C61 H61B 109.4 . . ?
C45 C61 H61A 109.4 . . ?
C45 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
O46 C63 O47 124.4(5) . . ?
O46 C63 C74 117.9(5) . . ?
O47 C63 C74 117.7(4) . . ?
C57 C64 H64 120.0 . . ?
C57 C64 C77 120.0 . . ?
C77 C64 H64 120.0 . . ?
C64 C57 C53 120.69(18) . . ?
C64 C57 C69 120.0 . . ?
C69 C57 C53 119.31(18) . . ?
C57 C69 H69 120.0 . . ?
C80 C69 C57 120.0 . . ?
C80 C69 H69 120.0 . . ?
C69 C80 H80 120.0 . . ?
C69 C80 C84 120.0 . . ?
C84 C80 H80 120.0 . . ?
C80 C84 H84 120.0 . . ?
C77 C84 C80 120.0 . . ?
C77 C84 H84 120.0 . . ?
C64 C77 H77 120.0 . . ?
C84 C77 C64 120.0 . . ?
C84 C77 H77 120.0 . . ?
O43 C65 C56 108.5(3) . . ?
O43 C65 H65A 110.0 . . ?
O43 C65 H65B 110.0 . . ?
C56 C65 H65A 110.0 . . ?
C56 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
O16 C68 C55 109.6(4) . . ?
O16 C68 H68A 109.8 . . ?
O16 C68 H68B 109.8 . . ?
C55 C68 H68A 109.8 . . ?
C55 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C50 C72 H72 120.0 . . ?
C50 C72 C82 120.0 . . ?
C82 C72 H72 120.0 . . ?
C72 C50 H50 120.0 . . ?
C43 C50 C72 120.0 . . ?
C43 C50 H50 120.0 . . ?
C50 C43 C30 120.46(19) . . ?
C50 C43 C54 120.0 . . ?
C54 C43 C30 119.44(19) . . ?
C43 C54 H54 120.0 . . ?
C87 C54 C43 120.0 . . ?
C87 C54 H54 120.0 . . ?
C54 C87 H87 120.0 . . ?
C54 C87 C82 120.0 . . ?
C82 C87 H87 120.0 . . ?
C72 C82 H82 120.0 . . ?
C87 C82 C72 120.0 . . ?
C87 C82 H82 120.0 . . ?
C70 C73 H73 120.0 . . ?
C70 C73 C76 120.0 . . ?
C76 C73 H73 120.0 . . ?
C73 C70 H70 120.0 . . ?
C51 C70 C73 120.0 . . ?
C51 C70 H70 120.0 . . ?
C70 C51 H51 120.0 . . ?
C70 C51 C29 120.0 . . ?
C29 C51 H51 120.0 . . ?
C51 C29 C6 120.87(17) . . ?
C51 C29 C37 120.0 . . ?
C37 C29 C6 119.05(17) . . ?
C29 C37 H37 120.0 . . ?
C76 C37 C29 120.0 . . ?
C76 C37 H37 120.0 . . ?
C73 C76 H76 120.0 . . ?
C37 C76 C73 120.0 . . ?
C37 C76 H76 120.0 . . ?
O14 C81 H81A 109.5 . . ?
O14 C81 H81B 109.5 . . ?
O14 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C88 H88 120.0 . . ?
C85 C88 C92 120.0 . . ?
C92 C88 H88 120.0 . . ?
C88 C85 H85 120.0 . . ?
C88 C85 C74 120.0 . . ?
C74 C85 H85 120.0 . . ?
C85 C74 C63 120.3(3) . . ?
C85 C74 C83 120.0 . . ?
C83 C74 C63 119.7(3) . . ?
C74 C83 H83 120.0 . . ?
C90 C83 C74 120.0 . . ?
C90 C83 H83 120.0 . . ?
C83 C90 H90 120.0 . . ?
C83 C90 C92 120.0 . . ?
C92 C90 H90 120.0 . . ?
C88 C92 H92 120.0 . . ?
C90 C92 C88 120.0 . . ?
C90 C92 H92 120.0 . . ?
O18 C18 H18A 109.5 . . ?
O18 C18 H18B 109.5 . . ?
O18 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H13C O13 H13D 104.5 . . ?
H48B O48 H48C 109.5 . . ?
C60A O42A In15 109.3(13) . . ?
C60A O45A H45C 109.5 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C62A 120.0 . . ?
C62A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C52A C49A C48A 120.0 . . ?
C52A C49A H49A 120.0 . . ?
C49A C52A C66A 120.0 . . ?
C49A C52A C60A 126.1(15) . . ?
C66A C52A C60A 113.9(15) . . ?
C52A C66A H66A 120.0 . . ?
C79A C66A C52A 120.0 . . ?
C79A C66A H66A 120.0 . . ?
C66A C79A H79A 120.0 . . ?
C62A C79A C66A 120.0 . . ?
C62A C79A H79A 120.0 . . ?
C48A C62A H62A 120.0 . . ?
C79A C62A C48A 120.0 . . ?
C79A C62A H62A 120.0 . . ?
O42A C60A O45A 119.8(18) . . ?
O42A C60A C52A 120.5(16) . . ?
O45A C60A C52A 119.3(16) . . ?
C92A C90A H90A 120.0 . . ?
C92A C90A C83A 120.0 . . ?
C83A C90A H90A 120.0 . . ?
C90A C92A H92A 120.0 . . ?
C88A C92A C90A 120.0 . . ?
C88A C92A H92A 120.0 . . ?
C92A C88A H88A 120.0 . . ?
C92A C88A C85A 120.0 . . ?
C85A C88A H88A 120.0 . . ?
C88A C85A H85A 120.0 . . ?
C74A C85A C88A 120.0 . . ?
C74A C85A H85A 120.0 . . ?
C85A C74A C83A 120.0 . . ?
C85A C74A C63A 125.2(11) . . ?
C83A C74A C63A 114.2(12) . . ?
C90A C83A H83A 120.0 . . ?
C74A C83A C90A 120.0 . . ?
C74A C83A H83A 120.0 . . ?
C63A O46A H46C 109.5 . . ?
O46A C63A C74A 117.3(15) . . ?
O47A C63A C74A 118.4(16) . . ?
O47A C63A O46A 124.2(17) . . ?
H49B O49 H49C 104.5 . . ?
C78A C86A H86A 120.0 . . ?
C78A C86A C91A 120.0 . . ?
C91A C86A H86A 120.0 . . ?
C86A C78A H78A 120.0 . . ?
C47A C78A C86A 120.0 . . ?
C47A C78A H78A 120.0 . . ?
C78A C47A H47A 120.0 . . ?
C40A C47A C78A 120.0 . . ?
C40A C47A H47A 120.0 . . ?
C47A C40A C14A 117.0(9) . . ?
C89A C40A C47A 120.0 . . ?
C89A C40A C14A 122.9(9) . . ?
C40A C89A H89A 120.0 . . ?
C40A C89A C91A 120.0 . . ?
C91A C89A H89A 120.0 . . ?
C86A C91A H91A 120.0 . . ?
C89A C91A C86A 120.0 . . ?
C89A C91A H91A 120.0 . . ?
C14A O32A In7 97.1(15) . . ?
C14A O41A In7 89.3(12) . . ?
O32A C14A C40A 122(2) . . ?
O32A C14A O41A 116.5(17) . . ?
O41A C14A C40A 117.1(16) . . ?
N7 C55A H55C 109.5 . . ?
N7 C55A H55D 109.5 . . ?
N7 C55A C68A 110.6(16) . . ?
H55C C55A H55D 108.1 . . ?
C68A C55A H55C 109.5 . . ?
C68A C55A H55D 109.5 . . ?
O16 C68A C55A 119.8(13) . . ?
O16 C68A H68C 107.4 . . ?
O16 C68A H68D 107.4 . . ?
C55A C68A H68C 107.4 . . ?
C55A C68A H68D 107.4 . . ?
H68C C68A H68D 106.9 . . ?
N7 C59A H59C 109.4 . . ?
N7 C59A H59D 109.4 . . ?
N7 C59A C58A 111.4(17) . . ?
H59C C59A H59D 108.0 . . ?
C58A C59A H59C 109.4 . . ?
C58A C59A H59D 109.4 . . ?
O21 C58A C59A 118(2) . . ?
O21 C58A H58C 107.7 . . ?
O21 C58A H58D 107.7 . . ?
C59A C58A H58C 107.7 . . ?
C59A C58A H58D 107.7 . . ?
H58C C58A H58D 107.1 . . ?
N7 C45A H45D 108.9 . . ?
N7 C45A H45E 108.9 . . ?
N7 C45A C61A 113.4(16) . . ?
H45D C45A H45E 107.7 . . ?
C61A C45A H45D 108.9 . . ?
C61A C45A H45E 108.9 . . ?
O26 C61A C45A 106.0(15) . . ?
O26 C61A H61C 110.5 . . ?
O26 C61A H61D 110.5 . . ?
C45A C61A H61C 110.5 . . ?
C45A C61A H61D 110.5 . . ?
H61C C61A H61D 108.7 . . ?

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
In1 O9 C1 O27 28.3(4) . . . . ?
In1 O9 C1 C4 -150.34(17) . . . . ?
In1 O11 C10 C93 -152.96(17) . . . . ?
In1 O22 C5 C7 -170.32(18) . . . . ?
In2 O10 C8 C21 145.93(18) . . . . ?
In2 O17 C17 C9 151.00(19) . . . . ?
In3 O24 C38 C34 -148.4(2) . . . . ?
In4 O11 C10 C93 -29.8(2) . . . . ?
In4 O15 C31 C16 -33.2(3) . . . . ?
In4 O39 C35 C39 -56.4(3) . . . . ?
In4 N1 C16 C31 -40.3(3) . . . . ?
In4 N1 C93 C10 -45.4(3) . . . . ?
In4 N1 C39 C35 -25.8(3) . . . . ?
In5 O16 C68 C55 -22.7(6) . . . . ?
In5 O16 C68A C55A 41.2(19) . . . . ?
In5 O21 C58 C59 27.7(8) . . . . ?
In5 O21 C58A C59A 33(3) . . . . ?
In5 O23 C15 C32 -92.2(3) . . . . ?
In5 O26 C61 C45 7.0(5) . . . . ?
In5 O26 C61A C45A 31.3(16) . . . . ?
In5 N7 C45 C61 49.5(5) . . . . ?
In5 N7 C55 C68 -33.3(6) . . . . ?
In5 N7 C59 C58 43.3(5) . . . . ?
In5 N7 C55A C68A -16(2) . . . . ?
In5 N7 C59A C58A 17.8(19) . . . . ?
In5 N7 C45A C61A 43.5(17) . . . . ?
In6 O21 C58 C59 -118.3(6) . . . . ?
In6 O21 C58A C59A -126(2) . . . . ?
In6 O22 C5 C7 -33.5(3) . . . . ?
In6 O28 C19 C23 -43.5(3) . . . . ?
In6 O31 C33 C28 22.7(4) . . . . ?
In6 N3 C7 C5 -41.5(3) . . . . ?
In6 N3 C23 C19 -29.4(3) . . . . ?
In6 N3 C28 C33 42.9(4) . . . . ?
In7 O11 C10 C93 78.9(2) . . . . ?
In7 O17 C17 C9 -79.9(3) . . . . ?
In7 O28 C19 C23 97.8(3) . . . . ?
In7 O32 C14 O41 -24(3) . . . . ?
In7 O32 C14 C40 -174.9(18) . . . . ?
In7 O41 C14 O32 24(3) . . . . ?
In7 O41 C14 C40 172(2) . . . . ?
In7 O32A C14A C40A 167.8(16) . . . . ?
In7 O32A C14A O41A 12(3) . . . . ?
In7 O41A C14A C40A -168.4(17) . . . . ?
In7 O41A C14A O32A -12(3) . . . . ?
In8 O17 C17 C9 30.0(3) . . . . ?
In8 O25 C25 C11 42.9(3) . . . . ?
In8 O29 C20 C13 59.9(2) . . . . ?
In8 N2 C9 C17 43.9(3) . . . . ?
In8 N2 C11 C25 38.6(2) . . . . ?
In8 N2 C13 C20 26.9(3) . . . . ?
In9 O16 C68 C55 178.1(3) . . . . ?
In9 O16 C68A C55A -178.7(14) . . . . ?
In9 O20 C2 C12 176.9(2) . . . . ?
In10 O10 C8 C21 -71.9(3) . . . . ?
In10 O24 C38 C34 81.4(3) . . . . ?
In10 O25 C25 C11 -99.2(3) . . . . ?
In10 O33 C6 O36 -1.8(3) . . . . ?
In10 O33 C6 C29 176.9(2) . . . . ?
In10 O36 C6 O33 1.9(3) . . . . ?
In10 O36 C6 C29 -176.9(2) . . . . ?
In11 O15 C31 C16 93.0(3) . . . . ?
In11 O19 C3 C26 121.6(2) . . . . ?
In11 O27 C1 O9 12.1(4) . . . . ?
In11 O27 C1 C4 -169.24(17) . . . . ?
In11 O35 C53 O44 19.0(5) . . . . ?
In11 O35 C53 C57 -161.00(18) . . . . ?
In12 O10 C8 C21 33.8(2) . . . . ?
In12 O23 C15 C32 41.7(3) . . . . ?
In12 O38 C36 C27 58.2(3) . . . . ?
In12 N5 C21 C8 45.1(3) . . . . ?
In12 N5 C27 C36 29.6(3) . . . . ?
In12 N5 C32 C15 38.3(3) . . . . ?
In13 O19 C3 C26 -45.2(3) . . . . ?
In13 O20 C2 C12 27.2(3) . . . . ?
In13 O30 C44 C42 86.3(3) . . . . ?
In13 O43 C65 C56 -28.6(3) . . . . ?
In13 N4 C12 C2 42.9(3) . . . . ?
In13 N4 C26 C3 -25.0(3) . . . . ?
In13 N4 C56 C65 -45.1(3) . . . . ?
In14 O24 C38 C34 -31.2(3) . . . . ?
In14 O30 C44 C42 -42.5(3) . . . . ?
In14 O37 C24 C46 -58.8(3) . . . . ?
In14 N6 C34 C38 -43.6(3) . . . . ?
In14 N6 C42 C44 -42.3(3) . . . . ?
In14 N6 C46 C24 -25.5(4) . . . . ?
In15 O26 C61 C45 152.4(3) . . . . ?
In15 O26 C61A C45A 156.5(10) . . . . ?
In15 O31 C33 C28 -164.7(2) . . . . ?
In15 O34 C30 O40 2.5(3) . . . . ?
In15 O34 C30 C43 -174.8(2) . . . . ?
In15 O40 C30 O34 -2.4(3) . . . . ?
In15 O40 C30 C43 174.7(2) . . . . ?
In15 O42 C60 O45 3.3(6) . . . . ?
In15 O42 C60 C52 -176.7(2) . . . . ?
In15 O42A C60A O45A -3(3) . . . . ?
In15 O42A C60A C52A -176.2(13) . . . . ?
O9 C1 C4 C22 16.0(3) . . . . ?
O9 C1 C4 C41 -164.7(2) . . . . ?
O10 C8 C21 N5 -54.8(3) . . . . ?
O11 C10 C93 N1 52.1(3) . . . . ?
O19 C3 C26 N4 46.0(3) . . . . ?
O20 C2 C12 N4 -46.2(3) . . . . ?
O21 C58 C59 N7 -50.0(9) . . . . ?
O22 C5 C7 N3 49.9(3) . . . . ?
O23 C15 C32 N5 -54.3(3) . . . . ?
O27 C1 C4 C22 -162.76(19) . . . . ?
O27 C1 C4 C41 16.5(3) . . . . ?
O28 C19 C23 N3 48.9(4) . . . . ?
O32 C14 C40 C89 154(2) . . . . ?
O32 C14 C40 C47 -34(3) . . . . ?
O33 C6 C29 C51 -1.8(4) . . . . ?
O33 C6 C29 C37 -178.6(2) . . . . ?
O34 C30 C43 C50 170.4(2) . . . . ?
O34 C30 C43 C54 -6.0(3) . . . . ?
O35 C53 C57 C64 21.0(3) . . . . ?
O35 C53 C57 C69 -159.2(2) . . . . ?
O36 C6 C29 C51 176.9(2) . . . . ?
O36 C6 C29 C37 0.1(3) . . . . ?
O37 C24 C46 N6 57.2(4) . . . . ?
O39 C35 C39 N1 56.2(3) . . . . ?
O40 C30 C43 C50 -6.7(4) . . . . ?
O40 C30 C43 C54 176.8(2) . . . . ?
O41 C14 C40 C89 3(3) . . . . ?
O41 C14 C40 C47 175.0(19) . . . . ?
N1 C16 C31 O15 50.1(3) . . . . ?
N2 C9 C17 O17 -49.7(3) . . . . ?
N2 C11 C25 O25 -54.7(3) . . . . ?
N2 C13 C20 O29 -58.6(3) . . . . ?
N3 C28 C33 O31 -43.8(4) . . . . ?
N4 C56 C65 O43 48.8(4) . . . . ?
N5 C27 C36 O38 -61.0(3) . . . . ?
N6 C34 C38 O24 50.1(4) . . . . ?
N6 C42 C44 O30 58.7(4) . . . . ?
N7 C45 C61 O26 -39.7(6) . . . . ?
N7 C55 C68 O16 36.8(7) . . . . ?
N7 C55A C68A O16 -16(3) . . . . ?
N7 C59A C58A O21 -34(3) . . . . ?
N7 C45A C61A O26 -50(2) . . . . ?
C1 C4 C22 C67 179.3(2) . . . . ?
C1 C4 C41 C75 -179.3(2) . . . . ?
O44 C53 C57 C64 -159.0(3) . . . . ?
O44 C53 C57 C69 20.9(4) . . . . ?
C4 C22 C67 C71 0.0 . . . . ?
C22 C4 C41 C75 0.0 . . . . ?
C22 C67 C71 C75 0.0 . . . . ?
C67 C71 C75 C41 0.0 . . . . ?
C71 C75 C41 C4 0.0 . . . . ?
C41 C4 C22 C67 0.0 . . . . ?
C6 C29 C37 C76 176.8(2) . . . . ?
C7 N3 C23 C19 -147.0(2) . . . . ?
C7 N3 C28 C33 161.1(3) . . . . ?
C9 N2 C11 C25 158.1(2) . . . . ?
C9 N2 C13 C20 -93.2(3) . . . . ?
O46 C63 C74 C85 20.0(8) . . . . ?
O46 C63 C74 C83 -162.3(5) . . . . ?
C11 N2 C9 C17 -73.3(3) . . . . ?
C11 N2 C13 C20 141.9(3) . . . . ?
O47 C63 C74 C85 -160.1(4) . . . . ?
O47 C63 C74 C83 17.6(8) . . . . ?
C12 N4 C26 C3 92.9(3) . . . . ?
C12 N4 C56 C65 -163.2(3) . . . . ?
C13 N2 C9 C17 162.6(2) . . . . ?
C13 N2 C11 C25 -77.5(3) . . . . ?
C14 C40 C89 C91 172.4(15) . . . . ?
C14 C40 C47 C78 -172.1(15) . . . . ?
C16 N1 C93 C10 72.4(3) . . . . ?
C16 N1 C39 C35 -142.9(3) . . . . ?
C93 N1 C16 C31 -158.6(2) . . . . ?
C93 N1 C39 C35 92.1(3) . . . . ?
C21 N5 C27 C36 -91.8(3) . . . . ?
C21 N5 C32 C15 157.9(2) . . . . ?
C23 N3 C7 C5 75.0(3) . . . . ?
C23 N3 C28 C33 -74.1(4) . . . . ?
C26 N4 C12 C2 -74.1(3) . . . . ?
C26 N4 C56 C65 71.6(3) . . . . ?
C27 N5 C21 C8 166.1(2) . . . . ?
C27 N5 C32 C15 -80.1(3) . . . . ?
C28 N3 C7 C5 -159.2(3) . . . . ?
C28 N3 C23 C19 88.3(3) . . . . ?
C30 C43 C54 C87 176.5(2) . . . . ?
C32 N5 C21 C8 -71.7(3) . . . . ?
C32 N5 C27 C36 145.5(3) . . . . ?
C34 N6 C42 C44 -162.9(3) . . . . ?
C34 N6 C46 C24 96.1(4) . . . . ?
C39 N1 C16 C31 78.2(3) . . . . ?
C39 N1 C93 C10 -164.3(2) . . . . ?
C40 C89 C91 C86 0.0 . . . . ?
C89 C40 C47 C78 0.0 . . . . ?
C89 C91 C86 C78 0.0 . . . . ?
C91 C86 C78 C47 0.0 . . . . ?
C86 C78 C47 C40 0.0 . . . . ?
C47 C40 C89 C91 0.0 . . . . ?
C42 N6 C34 C38 72.8(3) . . . . ?
C42 N6 C46 C24 -140.0(3) . . . . ?
C45 N7 C55 C68 -147.7(6) . . . . ?
C45 N7 C59 C58 155.0(6) . . . . ?
C46 N6 C34 C38 -162.8(3) . . . . ?
C46 N6 C42 C44 73.9(4) . . . . ?
C49 C48 C62 C79 0.0 . . . . ?
C49 C52 C60 O42 -156.9(3) . . . . ?
C49 C52 C60 O45 23.1(5) . . . . ?
C48 C49 C52 C66 0.0 . . . . ?
C48 C49 C52 C60 -177.7(3) . . . . ?
C48 C62 C79 C66 0.0 . . . . ?
C62 C79 C66 C52 0.0 . . . . ?
C79 C66 C52 C49 0.0 . . . . ?
C79 C66 C52 C60 177.7(3) . . . . ?
C66 C52 C60 O42 25.4(4) . . . . ?
C66 C52 C60 O45 -154.6(3) . . . . ?
C52 C49 C48 C62 0.0 . . . . ?
C53 C57 C69 C80 -179.9(2) . . . . ?
C55 N7 C45 C61 167.0(5) . . . . ?
C55 N7 C59 C58 -76.1(7) . . . . ?
C56 N4 C12 C2 161.0(3) . . . . ?
C56 N4 C26 C3 -142.7(3) . . . . ?
C59 N7 C45 C61 -61.3(6) . . . . ?
C59 N7 C55 C68 82.6(7) . . . . ?
C63 C74 C83 C90 -177.7(4) . . . . ?
C64 C57 C69 C80 0.0 . . . . ?
C57 C64 C77 C84 0.0 . . . . ?
C57 C69 C80 C84 0.0 . . . . ?
C69 C80 C84 C77 0.0 . . . . ?
C80 C84 C77 C64 0.0 . . . . ?
C77 C64 C57 C53 179.9(2) . . . . ?
C77 C64 C57 C69 0.0 . . . . ?
C72 C50 C43 C30 -176.4(2) . . . . ?
C72 C50 C43 C54 0.0 . . . . ?
C50 C72 C82 C87 0.0 . . . . ?
C50 C43 C54 C87 0.0 . . . . ?
C43 C54 C87 C82 0.0 . . . . ?
C54 C87 C82 C72 0.0 . . . . ?
C82 C72 C50 C43 0.0 . . . . ?
C73 C70 C51 C29 0.0 . . . . ?
C70 C73 C76 C37 0.0 . . . . ?
C70 C51 C29 C6 -176.8(2) . . . . ?
C70 C51 C29 C37 0.0 . . . . ?
C51 C29 C37 C76 0.0 . . . . ?
C29 C37 C76 C73 0.0 . . . . ?
C76 C73 C70 C51 0.0 . . . . ?
C88 C85 C74 C63 177.7(4) . . . . ?
C88 C85 C74 C83 0.0 . . . . ?
C85 C88 C92 C90 0.0 . . . . ?
C85 C74 C83 C90 0.0 . . . . ?
C74 C83 C90 C92 0.0 . . . . ?
C83 C90 C92 C88 0.0 . . . . ?
C92 C88 C85 C74 0.0 . . . . ?
C48A C49A C52A C66A 0.0 . . . . ?
C48A C49A C52A C60A 179.7(16) . . . . ?
C49A C48A C62A C79A 0.0 . . . . ?
C49A C52A C66A C79A 0.0 . . . . ?
C49A C52A C60A O42A 165.3(16) . . . . ?
C49A C52A C60A O45A -8(3) . . . . ?
C52A C66A C79A C62A 0.0 . . . . ?
C66A C52A C60A O42A -15(2) . . . . ?
C66A C52A C60A O45A 171.5(16) . . . . ?
C66A C79A C62A C48A 0.0 . . . . ?
C62A C48A C49A C52A 0.0 . . . . ?
C60A C52A C66A C79A -179.7(14) . . . . ?
C90A C92A C88A C85A 0.0 . . . . ?
C92A C90A C83A C74A 0.0 . . . . ?
C92A C88A C85A C74A 0.0 . . . . ?
C88A C85A C74A C83A 0.0 . . . . ?
C88A C85A C74A C63A 171(2) . . . . ?
C85A C74A C83A C90A 0.0 . . . . ?
C85A C74A C63A O46A 0(4) . . . . ?
C85A C74A C63A O47A 175(2) . . . . ?
C83A C90A C92A C88A 0.0 . . . . ?
C83A C74A C63A O46A 171(2) . . . . ?
C83A C74A C63A O47A -14(3) . . . . ?
C63A C74A C83A C90A -171.9(19) . . . . ?
C86A C78A C47A C40A 0.0 . . . . ?
C78A C86A C91A C89A 0.0 . . . . ?
C78A C47A C40A C89A 0.0 . . . . ?
C78A C47A C40A C14A 176.6(13) . . . . ?
C47A C40A C89A C91A 0.0 . . . . ?
C47A C40A C14A O32A 12(3) . . . . ?
C47A C40A C14A O41A 167.0(15) . . . . ?
C40A C89A C91A C86A 0.0 . . . . ?
C89A C40A C14A O32A -172(2) . . . . ?
C89A C40A C14A O41A -16(3) . . . . ?
C91A C86A C78A C47A 0.0 . . . . ?
C14A C40A C89A C91A -176.4(14) . . . . ?
C55A N7 C59A C58A -103.2(19) . . . . ?
C55A N7 C45A C61A 164.8(18) . . . . ?
C59A N7 C55A C68A 104(2) . . . . ?
C59A N7 C45A C61A -77.2(19) . . . . ?
C45A N7 C55A C68A -134.9(18) . . . . ?
C45A N7 C59A C58A 136.7(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 134 electrons were 
found in a volume of 720Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
4[CH4O] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
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 -0.626 0.000 0.000 516.5 133.8 '8 MeOH'
2 0.067 0.214 0.619 16.7 0.0 '1 ?'
3 -0.067 0.786 0.381 16.7 0.0 '1 ?'
4 0.433 -0.109 0.390 84.9 0.0 ?
5 0.567 0.109 0.610 84.9 1.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.944
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOC-42_auto
_database_code_depnum_ccdc_archive 'CCDC 2518939'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C67.7 H107.4 In15 N11 O45, C6 H5 N O3, 0.3(H2 O), 13[CH4O], 6[C6H15NO3]'
_chemical_formula_sum            'C122.70 H255 In15 N18 O79.30'
_chemical_formula_weight         4973.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In'
_chemical_oxdiff_usercomment     'C H O N In'
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'
In In 0.0822 5.0449 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5767(4)
_cell_length_b                   20.3062(4)
_cell_length_c                   22.4453(5)
_cell_angle_alpha                111.330(2)
_cell_angle_beta                 97.119(2)
_cell_angle_gamma                104.915(2)
_cell_volume                     7793.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35163
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4400
_cell_measurement_theta_min      2.1777
_cell_oxdiff_angle_alpha         111.330(2)
_cell_oxdiff_angle_beta          97.1186(18)
_cell_oxdiff_angle_gamma         104.9149(18)
_cell_oxdiff_length_a            19.5767(3)
_cell_oxdiff_length_b            20.3062(4)
_cell_oxdiff_length_c            22.4453(5)
_cell_oxdiff_measurement_reflns_used 35163
_cell_oxdiff_volume              7793.4(3)
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    18.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4973
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            122267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00 100.00   0.50    0.25    --   45.86-134.00  18.00  156
  2  ω     69.00 118.00   0.50    0.25    --   45.86 136.00 -95.00   98
  3  ω     70.00 118.00   0.50    0.25    --   45.86 134.00  85.00   96
  4  ω     23.00 101.00   0.50    0.25    --   45.86-136.00-159.00  156
  5  ω   -101.00 -29.00   0.50    0.25    --  -46.49 136.00 -95.00  144
  6  ω   -100.00 -28.00   0.50    0.25    --  -46.49 134.00  85.00  144
  7  ω     34.00 119.00   0.50    1.01    --  106.95-134.00  18.00  170
  8  ω     70.00 175.00   0.50    1.01    --  106.95 134.00  85.00  210
  9  ω     69.00 175.00   0.50    1.01    --  106.95 136.00 -95.00  212
 10  ω     34.00 120.00   0.50    1.01    --  106.95-136.00-159.00  172
 11  ω   -119.00 -35.00   0.50    1.01    -- -107.58 136.00 -95.00  168
 12  ω   -118.00 -35.00   0.50    1.01    -- -107.58 134.00  85.00  166
 13  ω   -174.00 -75.00   0.50    1.01    -- -107.58-136.00-159.00  198
 14  ω   -174.00 -76.00   0.50    1.01    -- -107.58-134.00  18.00  196
 15  ω    -29.00  23.00   0.50    0.25    --   45.86 -19.00  90.00  104
 16  ω    -29.00  23.00   0.50    0.25    --   45.86 -19.00  60.00  104
 17  ω     30.00 118.00   0.50    0.25    --   45.86  57.00  60.00  176
 18  ω    -46.00  27.00   0.50    0.25    --  -46.49  38.00-180.00  146
 19  ω    -29.00  29.00   0.50    0.25    --  -46.49  19.00  60.00  116
 20  ω    -29.00  29.00   0.50    0.25    --  -46.49  19.00 -90.00  116
 21  ω    -29.00  29.00   0.50    0.25    --  -46.49  19.00 -60.00  116
 22  ω     34.00  68.00   0.50    1.01    --  106.95 -61.00-120.00   68
 23  ω     34.00 105.00   0.50    1.01    --  106.95 -95.00  30.00  142
 24  ω     34.00 112.00   0.50    1.01    --  106.95-125.00-150.00  156
 25  ω     76.00 175.00   0.50    1.01    --  106.95 125.00 -30.00  198
 26  ω     34.00  68.00   0.50    1.01    --  106.95 -61.00 150.00   68
 27  ω     34.00  68.00   0.50    1.01    --  106.95 -61.00  30.00   68
 28  ω     34.00  67.00   0.50    1.01    --  106.95 -61.00-150.00   66
 29  ω     34.00 109.00   0.50    1.01    --  106.95-125.00  30.00  150
 30  ω     36.00 105.00   0.50    1.01    --  106.95 -95.00-150.00  138
 31  ω   -159.00 -89.00   0.50    1.01    -- -107.58 -63.00 -41.89  140
 32  ω    -78.00 -36.00   0.50    1.01    -- -107.58 140.00  21.14   84
 33  ω   -138.00 -93.00   0.50    1.01    -- -107.58 -45.00  30.00   90
 34  ω   -174.00-144.00   0.50    1.01    -- -107.58 -45.00  30.00   60
 35  ω   -147.00-120.00   0.50    1.01    -- -107.58 -62.00  36.32   54
 36  ω    -73.00 -35.00   0.50    1.01    -- -107.58  61.00 150.00   76
 37  ω   -121.00 -82.00   0.50    1.01    -- -107.58-125.00 150.00   78
 38  ω   -161.00-135.00   0.50    1.01    -- -107.58-125.00 150.00   52
 39  ω   -104.00 -37.00   0.50    1.01    -- -107.58  77.00 -60.00  134
 40  ω   -123.00 -90.00   0.50    1.01    -- -107.58 140.00  21.14   66
 41  ω    -73.00 -35.00   0.50    1.01    -- -107.58  61.00 120.00   76
 42  ω   -111.00 -53.00   0.50    1.01    -- -107.58 125.00  30.00  116
 43  ω   -170.00-120.00   0.50    1.01    -- -107.58 -67.00 -79.23  100
 44  ω   -123.00 -85.00   0.50    1.01    -- -107.58 140.00 164.99   76
 45  ω    -71.00 -35.00   0.50    1.01    -- -107.58  61.00   0.00   72
 46  ω   -165.00 -82.00   0.50    1.01    -- -107.58-125.00-120.00  166
 47  ω   -122.00 -93.00   0.50    1.01    -- -107.58 -30.00  90.00   58
 48  ω   -115.00 -88.00   0.50    1.01    -- -107.58 -67.00 -79.23   54
 49  ω   -167.00-109.00   0.50    1.01    -- -107.58 -15.00-120.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175603000
_diffrn_orient_matrix_UB_12      0.0827328000
_diffrn_orient_matrix_UB_13      0.0467975000
_diffrn_orient_matrix_UB_21      0.0120422000
_diffrn_orient_matrix_UB_22      -0.0195813000
_diffrn_orient_matrix_UB_23      0.0597999000
_diffrn_orient_matrix_UB_31      0.0811791000
_diffrn_orient_matrix_UB_32      0.0141659000
_diffrn_orient_matrix_UB_33      -0.0000210000
_diffrn_oxdiff_digest_hkl        
;
4396843d00a788e578b249d2bd86ffeb2a2b16
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name In15-1D.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19206
_reflns_number_total             27441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -2.313
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1646
_refine_ls_number_reflns         27441
_refine_ls_number_restraints     1101
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O19-C33A = O16-C67A = O34-C72A = O34-C72 = O16-C67 = O19-C33 = O39-C74A = O29-
 C70A = O14-C62A
 1.35 with sigma of 0.02
 C62-C3 = C74-C73 = C71-C70 = C67-C46 = C69-C33 = C72-C60
 1.5 with sigma of 0.02
 O49A-C66A = O40A-C54A
 1.3 with sigma of 0.02
 C64A-C54A
 1.5 with sigma of 0.02
 O43A-C54A
 1.2 with sigma of 0.02
 N5-C71 = N5-C73 = N5-C3 = N6-C46 = N6-C69 = N6-C60 = C46-N6 = N6-C60A = N6-
 C69A = N6-C46A = N5-C73A = N5-C71A = N5-C3A
 1.45 with sigma of 0.02
 C71A-C70A = C62A-C3A = C74A-C73A
 1.5 with sigma of 0.02
 C69A-C33A = C67A-C46A = C72A-C60A
 1.5 with sigma of 0.02
 C60-C46
 2.4 with sigma of 0.02
 C69-C46
 2.4 with sigma of 0.02
 N7-C23 \\sim N7A-C23A
 with sigma of 0.02
 N7-C45 \\sim N7A-C45
 with sigma of 0.02
 C23-C50 \\sim C23A-C50
 with sigma of 0.02
 C27-C50 \\sim C27A-C50
 with sigma of 0.02
 C27-C61 \\sim C27A-C61A
 with sigma of 0.02
 C45-C61 \\sim C45-C61A
 with sigma of 0.02
 N7-C50 \\sim N7A-C50
 with sigma of 0.04
 C23-C45 \\sim C23A-C45
 with sigma of 0.04
 C27-C45 \\sim C27A-C45
 with sigma of 0.04
 C50-C61 \\sim C50-C61A
 with sigma of 0.04
2. Restrained planarity
 O49A, C66A, N9A, C16A, C65A, C13A, C64A, C54A, O40A, O43A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N6 \\sim C33 \\sim C46 \\sim C60 \\sim C67 \\sim C69 \\sim C72 \\sim C72A \\sim
C60A \\sim C69A \\sim C33A \\sim C46A \\sim C67A \\sim O34 \\sim O19 \\sim O16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C20 \\sim C35 \\sim C37 \\sim C38 \\sim N11 \\sim C14A \\sim C38A
\\sim C37A \\sim N11A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N9 \\sim O40 \\sim C54 \\sim C64 \\sim O43 \\sim C65 \\sim C13 \\sim C16 \\sim
C66 \\sim O49 \\sim C13A \\sim C66A \\sim N9A \\sim C16A \\sim O49A \\sim C65A
\\sim C64A \\sim C54A \\sim O40A \\sim O43A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N7 \\sim C23 \\sim C27 \\sim C45 \\sim C50 \\sim C61 \\sim C27A \\sim C61A
\\sim N7A \\sim C23A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C30 \\sim C2 \\sim C15 \\sim C42 \\sim C57 \\sim N10 \\sim C57A \\sim N10A
\\sim C2A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C74 \\sim C74A \\sim C73 \\sim C73A \\sim N5 \\sim C71 \\sim C71A \\sim C70
\\sim C70A \\sim O29 \\sim O39 \\sim C62A \\sim C62 \\sim C3A \\sim C3 \\sim
O14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(In2A)=1-FVAR(1)
 Sof(In2)=FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(C14A)=Sof(H14A)=Sof(N11A)=Sof(C37A)=Sof(H37A)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(N11)=FVAR(2)
 Sof(C27A)=Sof(H27A)=Sof(C61A)=Sof(H61A)=Sof(N7A)=Sof(C23A)=Sof(H23A)=1-FVAR(3)
 Sof(N7)=Sof(C23)=Sof(H23)=Sof(C27)=Sof(H27)=Sof(C61)=Sof(H61)=FVAR(3)
 Sof(C57A)=Sof(H57A)=Sof(C15A)=Sof(H15A)=Sof(C2A)=Sof(H2A)=Sof(N10A)=1-FVAR(4)
 Sof(C15)=Sof(H15)=Sof(C57)=Sof(H57)=Sof(N10)=Sof(C2)=Sof(H2)=FVAR(4)
 Sof(C66A)=Sof(N9A)=Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(C13A)=Sof(H13A)=
 Sof(C16A)=Sof(H16A)=Sof(O40A)=Sof(H40C)=Sof(C54A)=Sof(O43A)=Sof(O49A)=
 Sof(H49C)=1-FVAR(5)
 Sof(O40)=Sof(O43)=Sof(H43A)=Sof(C54)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(N9)=
 Sof(C66)=Sof(C16)=Sof(H16)=Sof(C13)=Sof(H13)=Sof(O49)=Sof(H49)=FVAR(5)
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C62A)=Sof(H62C)=Sof(H62D)=1-FVAR(6)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=
 Sof(H74A)=Sof(H74B)=FVAR(6)
 Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C69A)=
 Sof(H69C)=Sof(H69D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C46A)=Sof(H46C)=
 Sof(H46D)=Sof(C67A)=Sof(H67C)=Sof(H67D)=1-FVAR(7)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=FVAR(7)
 Sof(In)=1-FVAR(8)
 Sof(In14)=FVAR(8)
 Sof(In16)=1-FVAR(9)
 Sof(In12)=FVAR(9)
 Fixed Sof: H7(0.3) C75(0.7) H75A(0.7) H75B(0.7) H75C(0.7) O20(0.3) H20A(0.3)
 H20B(0.3)
 Fixed Y: C33(0.118073)
5.a Riding coordinates:
 O7(H7), O10(H10), O20(H20A,H20B)
5.b Ternary CH refined with riding coordinates:
 O17(H17)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C46(H46A,H46B),
 C48(H48A,H48B), C49(H49A,H49B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,
 H63B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C73A(H73C,
 H73D), C74A(H74C,H74D), C71A(H71C,H71D), C70A(H70C,H70D), C3A(H3AA,H3AB),
 C62A(H62C,H62D), C72A(H72C,H72D), C60A(H60C,H60D), C69A(H69C,H69D), C33A(H33C,
 H33D), C46A(H46C,H46D), C67A(H67C,H67D)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C38(H38), C37(H37), C15(H15), C57(H57), C2(H2), C38A(H38A),
 C14A(H14A), C37A(H37A), C23(H23), C27(H27), C36(H36), C43(H43), C61(H61),
 C65(H65), C16(H16), C13(H13), C27A(H27A), C61A(H61A), C23A(H23A), C57A(H57A),
 C15A(H15A), C2A(H2A), C65A(H65A), C13A(H13A), C16A(H16A)
5.e Fitted hexagon refined as free rotating group:
 C14(C38,C20,C37,N11,C35), C15(C30,C57,N10,C42,C2), C64(C65,N9,C66,C16,C13),
 C66A(N9A,C65A,C64A,C13A,C16A)
5.f Tetrahedral OH refined with riding coordinates:
 O43(H43A), O44(H44), O45(H45), O47(H47), O48(H48), O49(H49), O40A(H40C),
 O49A(H49C)
5.g Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In1 In 0.83412(3) 0.25042(4) 0.49211(4) 0.04109(17) Uani 1 1 d . . . . .
In2 In 0.7503(3) 0.2748(6) 0.6435(5) 0.0328(9) Uani 0.69(4) 1 d . . P A 1
In3 In 0.94494(3) 0.26777(4) 0.65393(4) 0.04282(17) Uani 1 1 d . . . . .
In4 In 0.66531(3) 0.26796(4) 0.50289(4) 0.04579(18) Uani 1 1 d . . . . .
In5 In 0.87459(3) 0.10442(4) 0.51578(4) 0.04679(18) Uani 1 1 d . . . . .
In6 In 0.73549(3) 0.43989(4) 0.64172(4) 0.04816(19) Uani 1 1 d . . . . .
In7 In 0.80290(4) 0.12505(4) 0.64931(4) 0.04893(19) Uani 1 1 d . . . . .
In8 In 0.69695(3) 0.11550(4) 0.51027(4) 0.04910(19) Uani 1 1 d . . . . .
In9 In 0.90796(3) 0.44003(4) 0.64795(4) 0.04552(18) Uani 1 1 d . . . . .
In10 In 1.02186(3) 0.24196(4) 0.52595(4) 0.04813(19) Uani 1 1 d . . . . .
In11 In 0.86591(4) 0.29140(4) 0.78423(4) 0.05117(19) Uani 1 1 d . . . . .
In12 In 1.00448(13) 0.4366(4) 0.7830(4) 0.0450(9) Uani 0.77(3) 1 d . . P A 1
In13 In 1.07492(3) 0.42146(5) 0.65275(4) 0.0537(2) Uani 1 1 d . . . . .
In14 In 0.8430(6) 0.4588(3) 0.78400(18) 0.0528(9) Uani 0.74(4) 1 d . . P A 1
In15 In 0.56298(3) 0.32714(4) 0.61003(4) 0.0536(2) Uani 1 1 d . . . . .
O1 O 0.8131(4) 0.3922(4) 0.6758(4) 0.0542(18) Uani 1 1 d . . . . .
O2 O 0.6942(3) 0.1601(4) 0.6207(4) 0.0468(17) Uani 1 1 d . . . . .
O3 O 0.9073(4) 0.4043(4) 0.8096(4) 0.0491(17) Uani 1 1 d . . . . .
O4 O 0.7525(3) 0.2344(4) 0.5447(4) 0.0412(16) Uani 1 1 d . . . . .
O5 O 0.9706(4) 0.3799(4) 0.6772(4) 0.0554(19) Uani 1 1 d . . . . .
O6 O 0.9851(4) 0.1262(4) 0.5043(4) 0.0566(19) Uani 1 1 d . . . . .
O7 O 0.9227(3) 0.1511(4) 0.6301(4) 0.0475(17) Uani 1 1 d . . . . .
H7 H 0.960611 0.142587 0.646379 0.071 Uiso 0.3 1 d R U P B 2
O8 O 0.6684(3) 0.3166(4) 0.6131(4) 0.0486(18) Uani 1 1 d . . . . .
O9 O 0.7969(3) 0.1273(4) 0.4440(4) 0.0434(15) Uani 1 1 d . . . . .
O10 O 0.8693(3) 0.3685(4) 0.5463(4) 0.0478(17) Uani 1 1 d . . . . .
H10 H 0.867813 0.389087 0.519921 0.072 Uiso 1 1 d R U . . .
O11 O 0.9138(3) 0.2283(4) 0.5475(4) 0.0485(17) Uani 1 1 d . . . . .
O12 O 1.0127(4) 0.4958(4) 0.6423(4) 0.0536(19) Uani 1 1 d . . . . .
O13 O 1.0431(4) 0.3552(4) 0.5500(4) 0.0510(18) Uani 1 1 d . . . . .
O14 O 0.6240(4) 0.4404(4) 0.6473(5) 0.0597(19) Uani 1 1 d D U . . .
O15 O 0.8859(4) 0.2594(4) 0.4128(4) 0.0524(18) Uani 1 1 d . . . . .
O16 O 0.7416(3) 0.2592(5) 0.4364(4) 0.0507(16) Uani 1 1 d D U . . .
O17 O 1.0552(4) 0.2944(5) 0.6364(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 1.093611 0.281762 0.659492 0.088 Uiso 1 1 calc R U . . .
O18 O 0.8411(4) 0.2448(4) 0.6746(4) 0.0511(17) Uani 1 1 d . . . . .
O19 O 0.6101(3) 0.1527(4) 0.4840(4) 0.0582(18) Uani 1 1 d D U . . .
O21 O 0.7797(4) 0.0893(4) 0.5472(4) 0.0550(19) Uani 1 1 d . . . . .
O22 O 0.9431(4) 0.5113(4) 0.7580(4) 0.0570(19) Uani 1 1 d . . . . .
O23 O 1.0258(4) 0.5397(5) 0.8846(4) 0.071(2) Uani 1 1 d . . . . .
O24 O 0.3871(4) -0.0056(4) 0.5036(4) 0.0576(19) Uani 1 1 d . . . . .
O25 O 0.3483(4) -0.0155(4) 0.5880(4) 0.060(2) Uani 1 1 d . . . . .
O26 O 0.9828(4) 0.3080(5) 0.7627(4) 0.059(2) Uani 1 1 d . . . . .
O27 O 0.7592(4) 0.3174(5) 0.7540(4) 0.062(2) Uani 1 1 d . . . . .
O28 O 0.7700(4) 0.5107(4) 0.7476(4) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.8454(4) 0.5069(4) 0.6384(4) 0.0578(19) Uani 1 1 d D U . . .
O30 O 0.8724(4) -0.0014(4) 0.5322(5) 0.059(2) Uani 1 1 d . . . . .
O31 O 0.8168(4) 0.0152(4) 0.6296(5) 0.064(2) Uani 1 1 d . . . . .
O32 O 1.1013(4) 0.4865(5) 0.7579(4) 0.060(2) Uani 1 1 d . . . . .
O33 O 0.8431(5) 0.1740(5) 0.7555(4) 0.064(2) Uani 1 1 d . . . . .
O34 O 0.5635(4) 0.2897(5) 0.5070(4) 0.0617(19) Uani 1 1 d D U . . .
O35 O 0.5441(4) 0.3229(5) 0.7055(5) 0.069(2) Uani 1 1 d . . . . .
O36 O 0.8989(4) 0.5534(5) 0.8782(4) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.4981(4) 0.2204(5) 0.6125(5) 0.051(2) Uani 1 1 d . . . . .
O37 O 0.9798(4) 0.2157(5) 0.4236(5) 0.064(2) Uani 1 1 d . . . . .
O38 O 0.1281(4) 0.2351(5) 0.5207(5) 0.069(2) Uani 1 1 d . . . . .
O39 O 0.7178(4) 0.3850(5) 0.5340(4) 0.0603(18) Uani 1 1 d D U . . .
O40 O 1.1575(18) 0.2494(19) 0.693(2) 0.083(5) Uani 0.607(15) 1 d . U P C 1
O41 O 0.4686(4) 0.3570(6) 0.5953(6) 0.090(3) Uani 1 1 d . . . . .
O42 O 1.1874(4) 0.4122(5) 0.6622(5) 0.073(3) Uani 1 1 d . . . . .
O43 O 1.249(2) 0.363(2) 0.727(3) 0.096(7) Uani 0.607(15) 1 d . U P C 1
H43A H 1.252443 0.360292 0.688904 0.145 Uiso 0.607(15) 1 calc R U P C 1
O44 O 0.9320(6) 0.2915(6) 0.8947(5) 0.092(3) Uani 1 1 d . . . . .
H44 H 0.928755 0.279514 0.854200 0.138 Uiso 1 1 calc R U . . .
O45 O 0.9821(6) 0.2315(6) 0.1517(5) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.945870 0.238289 0.133625 0.137 Uiso 1 1 calc R U . . .
N2 N 0.8610(5) 0.0114(6) 0.4123(6) 0.062(3) Uani 1 1 d . . . . .
O46 O 0.8205(7) 0.2940(6) 0.8676(5) 0.088(3) Uani 1 1 d . . . . .
N3 N 0.7535(5) 0.4580(6) 0.8474(6) 0.064(3) Uani 1 1 d . . . . .
N4 N 0.7038(5) 0.0605(6) 0.6818(6) 0.065(3) Uani 1 1 d . . . . .
N5 N 0.7203(5) 0.5347(5) 0.6082(5) 0.065(2) Uani 1 1 d D U . . .
C1 C 0.4276(5) 0.1028(6) 0.6039(6) 0.052(3) Uani 1 1 d . . . . .
N6 N 0.5934(4) 0.2164(6) 0.3922(5) 0.065(2) Uani 1 1 d D U . . .
N7 N 0.8957(8) 0.2724(9) 1.0684(7) 0.075(3) Uani 0.92(3) 1 d D U P D 1
O47 O 0.1508(5) 0.2899(8) 0.4519(7) 0.114(5) Uani 1 1 d . . . . .
H47 H 0.105182 0.278128 0.442511 0.171 Uiso 1 1 calc R U . . .
N8 N 1.0986(5) 0.4335(6) 0.8582(5) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.6735(16) 0.5661(18) 0.6498(19) 0.061(4) Uani 0.44(3) 1 d D U P E 1
H3A H 0.658669 0.602477 0.636063 0.073 Uiso 0.44(3) 1 calc R U P E 1
H3B H 0.701533 0.592972 0.696399 0.073 Uiso 0.44(3) 1 calc R U P E 1
C4 C 0.4618(5) 0.1466(6) 0.5759(6) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.460397 0.125341 0.530246 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9371(5) 0.2377(6) 0.3933(6) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.5053(5) 0.2517(7) 0.6778(6) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.7944(6) 0.0049(7) 0.3674(7) 0.063(3) Uani 1 1 d . . . . .
H7A H 0.750845 -0.025250 0.375279 0.076 Uiso 1 1 calc R U . . .
H7B H 0.795981 -0.021613 0.321106 0.076 Uiso 1 1 calc R U . . .
O48 O 0.8255(7) 0.2758(8) 1.1422(6) 0.109(4) Uani 1 1 d . . . . .
H48 H 0.799179 0.301016 1.158321 0.163 Uiso 1 1 calc R U . . .
C8 C 0.6353(5) 0.1335(7) 0.6477(8) 0.067(4) Uani 1 1 d . . . . .
H8A H 0.588522 0.128770 0.621299 0.081 Uiso 1 1 calc R U . . .
H8B H 0.642289 0.169819 0.693483 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7876(5) 0.0808(6) 0.3776(6) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.824540 0.105948 0.359596 0.067 Uiso 1 1 calc R U . . .
H9B H 0.738947 0.073478 0.352575 0.067 Uiso 1 1 calc R U . . .
C10 C 1.0481(7) 0.5172(9) 0.9357(7) 0.076(4) Uani 1 1 d . . . . .
H10A H 1.008907 0.474116 0.934047 0.091 Uiso 1 1 calc R U . . .
H10B H 1.059879 0.558961 0.979645 0.091 Uiso 1 1 calc R U . . .
C11 C 1.0388(6) 0.2955(8) 0.7957(7) 0.067(3) Uani 1 1 d . . . . .
H11A H 1.075372 0.288959 0.769191 0.081 Uiso 1 1 calc R U . . .
H11B H 1.019619 0.249017 0.802029 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6331(6) 0.0595(7) 0.6473(7) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.619862 0.022078 0.601050 0.075 Uiso 1 1 calc R U . . .
H12B H 0.594626 0.043716 0.668760 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3699(8) 0.363(4) 0.535(5) 0.068(5) Uani 0.10(5) 1 d G U P F 1
H14 H 0.401548 0.402593 0.528148 0.082 Uiso 0.10(5) 1 calc R U P F 1
C38 C 0.2953(8) 0.340(4) 0.509(5) 0.068(5) Uani 0.10(5) 1 d G U P F 1
H38 H 0.275843 0.362981 0.484350 0.081 Uiso 0.10(5) 1 calc R U P F 1
C20 C 0.2490(4) 0.2823(7) 0.5191(7) 0.064(2) Uani 1 1 d G U . . .
C37 C 0.2774(8) 0.248(4) 0.555(5) 0.067(5) Uani 0.10(5) 1 d G U P F 1
H37 H 0.245754 0.209143 0.562118 0.080 Uiso 0.10(5) 1 calc R U P F 1
N11 N 0.3521(8) 0.272(4) 0.581(5) 0.067(5) Uani 0.10(5) 1 d G U P F 1
C35 C 0.3983(4) 0.3294(7) 0.5712(7) 0.067(3) Uani 1 1 d G U . . .
C15 C 0.9057(15) 0.257(2) 0.2897(11) 0.058(4) Uani 0.36(7) 1 d G U P G 1
H15 H 0.867493 0.273712 0.305075 0.070 Uiso 0.36(7) 1 calc R U P G 1
C30 C 0.9499(6) 0.2362(6) 0.3280(5) 0.056(2) Uani 1 1 d G U . . .
C57 C 1.0058(15) 0.212(2) 0.3055(11) 0.064(4) Uani 0.36(7) 1 d G U P G 1
H57 H 1.035986 0.197646 0.331633 0.077 Uiso 0.36(7) 1 calc R U P G 1
N10 N 1.0176(15) 0.208(2) 0.2448(11) 0.069(4) Uani 0.36(7) 1 d G U P G 1
C42 C 0.9734(7) 0.2292(7) 0.2065(5) 0.071(3) Uani 1 1 d G U . . .
C2 C 0.9175(16) 0.254(2) 0.2290(11) 0.061(4) Uani 0.36(7) 1 d G U P G 1
H2 H 0.887309 0.267787 0.202827 0.073 Uiso 0.36(7) 1 calc R U P G 1
C17 C 0.6930(7) 0.4766(8) 0.8157(7) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.666286 0.497438 0.848626 0.082 Uiso 1 1 calc R U . . .
H17B H 0.658239 0.430637 0.779451 0.082 Uiso 1 1 calc R U . . .
C18 C 1.0754(6) 0.3626(8) 0.8639(7) 0.069(3) Uani 1 1 d . . . . .
H18A H 1.040548 0.364339 0.892328 0.083 Uiso 1 1 calc R U . . .
H18B H 1.118229 0.354898 0.885298 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3852(5) 0.0244(6) 0.5647(7) 0.056(3) Uani 1 1 d . . . . .
C38A C 0.2774(6) 0.2710(10) 0.5737(9) 0.063(3) Uani 0.90(5) 1 d . U P F 2
H38A H 0.244646 0.247143 0.593283 0.076 Uiso 0.90(5) 1 calc R U P F 2
C14A C 0.3516(7) 0.2935(12) 0.6000(12) 0.070(3) Uani 0.90(5) 1 d . U P F 2
H14A H 0.370073 0.284668 0.636607 0.084 Uiso 0.90(5) 1 calc R U P F 2
N11A N 0.3725(6) 0.3411(9) 0.5187(8) 0.071(3) Uani 0.90(5) 1 d . U P F 2
C37A C 0.2999(7) 0.3183(11) 0.4927(10) 0.068(3) Uani 0.90(5) 1 d . U P F 2
H37A H 0.283006 0.326968 0.455534 0.082 Uiso 0.90(5) 1 calc R U P F 2
C21 C 0.7021(7) 0.3176(8) 0.7886(8) 0.072(4) Uani 1 1 d . . . . .
H21A H 0.689274 0.271898 0.797065 0.086 Uiso 1 1 calc R U . . .
H21B H 0.658222 0.316523 0.760540 0.086 Uiso 1 1 calc R U . . .
N22 N 1.1418(5) 0.5057(7) 0.6121(7) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.9087(11) 0.2774(15) 1.0113(10) 0.077(3) Uani 0.92(3) 1 d D U P D 1
H23 H 0.952987 0.273748 0.999643 0.093 Uiso 0.92(3) 1 calc R U P D 1
C24 C 1.1227(7) 0.4620(8) 0.5395(8) 0.076(4) Uani 1 1 d . . . . .
H24A H 1.161534 0.440386 0.527452 0.092 Uiso 1 1 calc R U . . .
H24B H 1.121626 0.496547 0.517892 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7053(7) -0.0175(7) 0.6635(8) 0.074(4) Uani 1 1 d . . . . .
H25A H 0.729215 -0.021568 0.702968 0.088 Uiso 1 1 calc R U . . .
H25B H 0.654708 -0.052688 0.647885 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7899(8) 0.5215(9) 0.9138(7) 0.077(4) Uani 1 1 d . . . . .
H26A H 0.770474 0.508395 0.948183 0.092 Uiso 1 1 calc R U . . .
H26B H 0.779079 0.566816 0.914865 0.092 Uiso 1 1 calc R U . . .
C27 C 0.7954(9) 0.2974(11) 0.9894(8) 0.073(3) Uani 0.92(3) 1 d D U P D 1
H27 H 0.760847 0.305166 0.961287 0.088 Uiso 0.92(3) 1 calc R U P D 1
C28 C 1.2187(6) 0.5242(8) 0.6437(8) 0.075(4) Uani 1 1 d . . . . .
H28A H 1.228802 0.558502 0.690741 0.089 Uiso 1 1 calc R U . . .
H28B H 1.249989 0.550430 0.622359 0.089 Uiso 1 1 calc R U . . .
C29 C 1.1675(8) 0.5023(8) 0.8018(8) 0.078(4) Uani 1 1 d . . . . .
H29A H 1.179255 0.551802 0.838855 0.094 Uiso 1 1 calc R U . . .
H29B H 1.207342 0.504378 0.778607 0.094 Uiso 1 1 calc R U . . .
C31 C 0.7244(7) 0.5331(7) 0.7889(7) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.683980 0.540697 0.763969 0.080 Uiso 1 1 calc R U . . .
H31B H 0.752491 0.581528 0.826244 0.080 Uiso 1 1 calc R U . . .
C32 C 1.1160(7) 0.4954(8) 0.9218(7) 0.075(4) Uani 1 1 d . . . . .
H32A H 1.154247 0.538913 0.922861 0.090 Uiso 1 1 calc R U . . .
H32B H 1.135387 0.481340 0.956606 0.090 Uiso 1 1 calc R U . . .
C33 C 0.560(4) 0.118073 0.426(3) 0.064(4) Uani 0.19(2) 1 d D U P H 1
H33A H 0.512336 0.113754 0.438022 0.076 Uiso 0.19(2) 1 calc R U P H 1
H33B H 0.561477 0.066461 0.407011 0.076 Uiso 0.19(2) 1 calc R U P H 1
C34 C 0.9279(6) 0.0369(7) 0.3903(7) 0.068(3) Uani 1 1 d . . . . .
H34A H 0.923451 0.074358 0.372942 0.082 Uiso 1 1 calc R U . . .
H34B H 0.933321 -0.006146 0.354417 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4333(7) 0.1363(7) 0.6717(8) 0.075(4) Uani 1 1 d . . . . .
H36 H 0.409769 0.106169 0.691937 0.090 Uiso 1 1 calc R U . . .
C39 C 1.0512(6) 0.4001(7) 0.5128(8) 0.068(4) Uani 1 1 d . . . . .
H39A H 1.011231 0.421664 0.513765 0.082 Uiso 1 1 calc R U . . .
H39B H 1.047320 0.367885 0.466345 0.082 Uiso 1 1 calc R U . . .
C40 C 0.8029(8) 0.1271(8) 0.7833(7) 0.072(4) Uani 1 1 d . . . . .
H40A H 0.814862 0.154447 0.831874 0.086 Uiso 1 1 calc R U . . .
H40B H 0.817317 0.081659 0.772907 0.086 Uiso 1 1 calc R U . . .
C41 C 1.0367(6) 0.5492(6) 0.6186(8) 0.073(4) Uani 1 1 d . . . . .
H41A H 1.021000 0.592909 0.640238 0.088 Uiso 1 1 calc R U . . .
H41B H 1.015841 0.528363 0.570472 0.088 Uiso 1 1 calc R U . . .
C43 C 0.4709(8) 0.2105(9) 0.7106(8) 0.083(4) Uani 1 1 d . U . . .
H43 H 0.473531 0.232453 0.756518 0.100 Uiso 1 1 calc R U . . .
C44 C 0.9943(6) 0.0710(6) 0.4473(7) 0.062(3) Uani 1 1 d . . . . .
H44A H 1.004110 0.030994 0.458582 0.074 Uiso 1 1 calc R U . . .
H44B H 1.037018 0.094278 0.433726 0.074 Uiso 1 1 calc R U . . .
C45 C 0.8348(8) 0.2813(9) 1.0893(8) 0.084(3) Uani 1 1 d D U . . .
C46 C 0.646(3) 0.226(3) 0.353(3) 0.063(5) Uani 0.19(2) 1 d D U P H 1
H46A H 0.655166 0.277056 0.354073 0.076 Uiso 0.19(2) 1 calc R U P H 1
H46B H 0.622662 0.190281 0.306847 0.076 Uiso 0.19(2) 1 calc R U P H 1
C47 C 0.8706(10) 0.2921(8) 0.9069(7) 0.080(4) Uani 1 1 d . . . . .
C48 C 0.7236(8) 0.3837(8) 0.8514(7) 0.073(4) Uani 1 1 d . . . . .
H48A H 0.760955 0.378937 0.882165 0.088 Uiso 1 1 calc R U . . .
H48B H 0.680656 0.383908 0.870497 0.088 Uiso 1 1 calc R U . . .
C49 C 0.7211(7) 0.1046(8) 0.7559(7) 0.072(4) Uani 1 1 d . . . . .
H49A H 0.694183 0.073563 0.776211 0.086 Uiso 1 1 calc R U . . .
H49B H 0.706242 0.149777 0.766244 0.086 Uiso 1 1 calc R U . . .
C50 C 0.8570(7) 0.2880(8) 0.9704(7) 0.071(3) Uani 1 1 d D U . . .
C51 C 0.9772(8) 0.5882(8) 0.7764(8) 0.086(4) Uani 1 1 d . . . . .
H51A H 1.013708 0.595017 0.751052 0.129 Uiso 1 1 calc R U . . .
H51B H 1.000982 0.612560 0.823546 0.129 Uiso 1 1 calc R U . . .
H51C H 0.940597 0.610612 0.767328 0.129 Uiso 1 1 calc R U . . .
C52 C 0.1705(6) 0.2683(9) 0.4953(8) 0.076(4) Uani 1 1 d . . . . .
C53 C 0.7447(8) -0.0386(7) 0.6115(7) 0.072(4) Uani 1 1 d . . . . .
H53A H 0.748687 -0.088508 0.603564 0.086 Uiso 1 1 calc R U . . .
H53B H 0.716707 -0.041787 0.570075 0.086 Uiso 1 1 calc R U . . .
C54 C 1.223(2) 0.297(3) 0.724(3) 0.102(4) Uani 0.607(15) 1 d . U P C 1
C55 C 1.1208(7) 0.5734(8) 0.6334(8) 0.075(4) Uani 1 1 d . . . . .
H55A H 1.139151 0.603883 0.609393 0.090 Uiso 1 1 calc R U . . .
H55B H 1.141897 0.603839 0.681184 0.090 Uiso 1 1 calc R U . . .
C56 C 0.8548(7) -0.0622(7) 0.4163(7) 0.069(3) Uani 1 1 d . . . . .
H56A H 0.821958 -0.103582 0.375248 0.083 Uiso 1 1 calc R U . . .
H56B H 0.903310 -0.068665 0.420651 0.083 Uiso 1 1 calc R U . . .
C58 C 1.1623(6) 0.4419(9) 0.8290(8) 0.073(4) Uani 1 1 d . . . . .
H58A H 1.157265 0.393610 0.792878 0.088 Uiso 1 1 calc R U . . .
H58B H 1.207317 0.456402 0.862873 0.088 Uiso 1 1 calc R U . . .
C59 C 0.8714(8) 0.5375(8) 0.9283(7) 0.075(4) Uani 1 1 d . . . . .
H59A H 0.894814 0.580638 0.971325 0.090 Uiso 1 1 calc R U . . .
H59B H 0.882578 0.493522 0.930673 0.090 Uiso 1 1 calc R U . . .
C60 C 0.553(3) 0.269(3) 0.399(3) 0.064(4) Uani 0.19(2) 1 d D U P H 1
H60A H 0.506194 0.240936 0.365273 0.077 Uiso 0.19(2) 1 calc R U P H 1
H60B H 0.580422 0.307201 0.385291 0.077 Uiso 0.19(2) 1 calc R U P H 1
C61 C 0.7812(9) 0.2960(12) 1.0472(8) 0.076(3) Uani 0.92(3) 1 d D U P D 1
H61 H 0.738523 0.304198 1.059998 0.091 Uiso 0.92(3) 1 calc R U P D 1
C62 C 0.6065(17) 0.5050(18) 0.644(2) 0.060(4) Uani 0.44(3) 1 d D U P E 1
H62A H 0.582984 0.525000 0.680032 0.072 Uiso 0.44(3) 1 calc R U P E 1
H62B H 0.571367 0.488831 0.601618 0.072 Uiso 0.44(3) 1 calc R U P E 1
C63 C 0.8256(8) -0.0654(8) 0.4739(8) 0.079(4) Uani 1 1 d . . . . .
H63A H 0.775131 -0.063933 0.467932 0.094 Uiso 1 1 calc R U . . .
H63B H 0.825157 -0.112320 0.478178 0.094 Uiso 1 1 calc R U . . .
C64 C 1.2666(11) 0.2723(16) 0.7622(15) 0.111(4) Uani 0.607(15) 1 d G U P C 1
C65 C 1.2393(9) 0.2066(14) 0.7703(14) 0.121(4) Uani 0.607(15) 1 d G U P C 1
H65 H 1.188868 0.178676 0.754091 0.146 Uiso 0.607(15) 1 calc R U P C 1
N9 N 1.2859(11) 0.1818(12) 0.8021(13) 0.132(4) Uani 0.607(15) 1 d G U P C 1
C66 C 1.3597(11) 0.2227(13) 0.8258(13) 0.129(5) Uani 0.607(15) 1 d G U P C 1
C16 C 1.3870(9) 0.2884(13) 0.8177(14) 0.126(5) Uani 0.607(15) 1 d G U P C 1
H16 H 1.437467 0.316356 0.833956 0.151 Uiso 0.607(15) 1 calc R U P C 1
C13 C 1.3404(12) 0.3132(13) 0.7859(15) 0.120(5) Uani 0.607(15) 1 d G U P C 1
H13 H 1.359063 0.358148 0.780414 0.144 Uiso 0.607(15) 1 calc R U P C 1
C67 C 0.719(4) 0.218(5) 0.3704(14) 0.061(5) Uani 0.19(2) 1 d D U P H 1
H67A H 0.714729 0.164947 0.359254 0.073 Uiso 0.19(2) 1 calc R U P H 1
H67B H 0.753420 0.237842 0.347238 0.073 Uiso 0.19(2) 1 calc R U P H 1
C68 C 1.2373(7) 0.4550(9) 0.6388(9) 0.080(4) Uani 1 1 d . . . . .
H68A H 1.235369 0.424519 0.592363 0.096 Uiso 1 1 calc R U . . .
H68B H 1.287408 0.469614 0.665282 0.096 Uiso 1 1 calc R U . . .
C69 C 0.550(3) 0.1374(17) 0.367(3) 0.065(4) Uani 0.19(2) 1 d D U P H 1
H69A H 0.568467 0.106474 0.331761 0.078 Uiso 0.19(2) 1 calc R U P H 1
H69B H 0.498429 0.129289 0.350106 0.078 Uiso 0.19(2) 1 calc R U P H 1
C70 C 0.8535(18) 0.567(2) 0.620(2) 0.064(4) Uani 0.44(3) 1 d D U P E 1
H70A H 0.866967 0.553280 0.577537 0.076 Uiso 0.44(3) 1 calc R U P E 1
H70B H 0.894190 0.610333 0.653491 0.076 Uiso 0.44(3) 1 calc R U P E 1
C71 C 0.7880(11) 0.5894(16) 0.615(2) 0.062(4) Uani 0.44(3) 1 d D U P E 1
H71A H 0.795485 0.635577 0.654368 0.074 Uiso 0.44(3) 1 calc R U P E 1
H71B H 0.783123 0.601909 0.576116 0.074 Uiso 0.44(3) 1 calc R U P E 1
C72 C 0.535(3) 0.310(4) 0.461(2) 0.064(4) Uani 0.19(2) 1 d D U P H 1
H72A H 0.556371 0.365027 0.475281 0.076 Uiso 0.19(2) 1 calc R U P H 1
H72B H 0.481567 0.297419 0.455385 0.076 Uiso 0.19(2) 1 calc R U P H 1
C73 C 0.6786(17) 0.4874(15) 0.5398(10) 0.063(4) Uani 0.44(3) 1 d D U P E 1
H73A H 0.682245 0.520661 0.516361 0.076 Uiso 0.44(3) 1 calc R U P E 1
H73B H 0.626937 0.470489 0.541243 0.076 Uiso 0.44(3) 1 calc R U P E 1
C74 C 0.694(2) 0.4207(16) 0.4973(16) 0.068(4) Uani 0.44(3) 1 d D U P E 1
H74A H 0.649022 0.385545 0.463130 0.081 Uiso 0.44(3) 1 calc R U P E 1
H74B H 0.731527 0.435647 0.474851 0.081 Uiso 0.44(3) 1 calc R U P E 1
C75 C 0.9725(11) 0.1240(11) 0.6556(11) 0.074(5) Uani 0.7 1 d . U P I 1
H75A H 1.019769 0.142658 0.646624 0.111 Uiso 0.7 1 calc R U P I 1
H75B H 0.954822 0.069218 0.634684 0.111 Uiso 0.7 1 calc R U P I 1
H75C H 0.977936 0.141201 0.703270 0.111 Uiso 0.7 1 calc R U P I 1
O49 O 1.3985(14) 0.1982(16) 0.8600(15) 0.159(7) Uani 0.607(15) 1 d . U P C 1
H49 H 1.376598 0.188713 0.887313 0.238 Uiso 0.607(15) 1 calc R U P C 1
O20 O 1.0390(13) 0.1289(14) 0.6810(16) 0.073(9) Uani 0.3 1 d . . P J 2
H20A H 1.030919 0.083069 0.676710 0.109 Uiso 0.3 1 d R U P J 2
H20B H 1.085535 0.150674 0.698580 0.109 Uiso 0.3 1 d R U P J 2
In2A In 0.7546(5) 0.2905(8) 0.6575(8) 0.0289(14) Uani 0.31(4) 1 d . . P A 2
C27A C 0.904(9) 0.268(16) 1.005(8) 0.076(5) Uani 0.08(3) 1 d D U P D 2
H27A H 0.947453 0.263932 0.991613 0.091 Uiso 0.08(3) 1 calc R U P D 2
C61A C 0.891(9) 0.254(12) 1.059(7) 0.078(5) Uani 0.08(3) 1 d D U P D 2
H61A H 0.916951 0.228712 1.075627 0.094 Uiso 0.08(3) 1 calc R U P D 2
N7A N 0.778(2) 0.257(11) 1.036(4) 0.077(5) Uani 0.08(3) 1 d D U P D 2
C23A C 0.787(2) 0.258(12) 0.977(4) 0.074(5) Uani 0.08(3) 1 d D U P D 2
H23A H 0.746523 0.237688 0.940358 0.089 Uiso 0.08(3) 1 calc R U P D 2
C57A C 0.8998(12) 0.2431(15) 0.2853(11) 0.058(3) Uani 0.64(7) 1 d . U P G 2
H57A H 0.856012 0.249504 0.296633 0.069 Uiso 0.64(7) 1 calc R U P G 2
C15A C 1.0145(12) 0.2297(17) 0.3119(12) 0.063(3) Uani 0.64(7) 1 d . U P G 2
H15A H 1.049922 0.225333 0.341864 0.076 Uiso 0.64(7) 1 calc R U P G 2
C2A C 1.0294(16) 0.229(2) 0.2491(12) 0.071(4) Uani 0.64(7) 1 d . U P G 2
H2A H 1.075092 0.229520 0.239085 0.085 Uiso 0.64(7) 1 calc R U P G 2
N10A N 0.9117(10) 0.2410(12) 0.2267(9) 0.062(3) Uani 0.64(7) 1 d . U P G 2
C66A C 1.3149(18) 0.2031(18) 0.8451(13) 0.134(5) Uani 0.393(15) 1 d DG U P C 2
N9A N 1.3572(14) 0.266(2) 0.8392(17) 0.131(5) Uani 0.393(15) 1 d G U P C 2
C65A C 1.3268(18) 0.294(2) 0.799(2) 0.121(4) Uani 0.393(15) 1 d G U P C 2
H65A H 1.355721 0.336969 0.794671 0.145 Uiso 0.393(15) 1 calc R U P C 2
C64A C 1.2542(19) 0.260(2) 0.7641(19) 0.113(4) Uani 0.393(15) 1 d DG U P C 2
C13A C 1.2120(14) 0.197(2) 0.770(2) 0.119(5) Uani 0.393(15) 1 d G U P C 2
H13A H 1.162371 0.173387 0.746348 0.143 Uiso 0.393(15) 1 calc R U P C 2
C16A C 1.2423(17) 0.1686(17) 0.8105(18) 0.125(5) Uani 0.393(15) 1 d G U P C 2
H16A H 1.213462 0.125757 0.814560 0.150 Uiso 0.393(15) 1 calc R U P C 2
O40A O 1.255(4) 0.349(3) 0.720(4) 0.094(8) Uani 0.393(15) 1 d D U P C 2
H40C H 1.263270 0.339650 0.681995 0.142 Uiso 0.393(15) 1 calc R U P C 2
C54A C 1.216(3) 0.289(4) 0.722(4) 0.103(5) Uani 0.393(15) 1 d D U P C 2
O43A O 1.154(3) 0.262(3) 0.690(4) 0.093(9) Uani 0.393(15) 1 d D U P C 2
O49A O 1.322(2) 0.160(2) 0.8759(18) 0.170(9) Uani 0.393(15) 1 d D U P C 2
H49C H 1.306492 0.173080 0.909916 0.255 Uiso 0.393(15) 1 calc R U P C 2
C73A C 0.7099(15) 0.5067(12) 0.5370(9) 0.064(4) Uani 0.56(3) 1 d D U P E 2
H73C H 0.741794 0.545390 0.526508 0.077 Uiso 0.56(3) 1 calc R U P E 2
H73D H 0.658868 0.498877 0.517030 0.077 Uiso 0.56(3) 1 calc R U P E 2
C74A C 0.7258(15) 0.4347(12) 0.5055(12) 0.063(4) Uani 0.56(3) 1 d D U P E 2
H74C H 0.694368 0.407765 0.460155 0.076 Uiso 0.56(3) 1 calc R U P E 2
H74D H 0.776809 0.448168 0.501336 0.076 Uiso 0.56(3) 1 calc R U P E 2
C71A C 0.7877(10) 0.5999(11) 0.6463(16) 0.068(4) Uani 0.56(3) 1 d D U P E 2
H71C H 0.790996 0.638267 0.628344 0.082 Uiso 0.56(3) 1 calc R U P E 2
H71D H 0.785713 0.622615 0.692961 0.082 Uiso 0.56(3) 1 calc R U P E 2
C70A C 0.8517(14) 0.5761(12) 0.6422(16) 0.064(4) Uani 0.56(3) 1 d D U P E 2
H70C H 0.867748 0.579639 0.603006 0.077 Uiso 0.56(3) 1 calc R U P E 2
H70D H 0.891204 0.612331 0.681363 0.077 Uiso 0.56(3) 1 calc R U P E 2
C3A C 0.6586(11) 0.5535(14) 0.6332(15) 0.060(3) Uani 0.56(3) 1 d D U P E 2
H3AA H 0.639327 0.580064 0.609523 0.072 Uiso 0.56(3) 1 calc R U P E 2
H3AB H 0.676063 0.587718 0.680554 0.072 Uiso 0.56(3) 1 calc R U P E 2
C62A C 0.5983(13) 0.4855(12) 0.6248(15) 0.059(3) Uani 0.56(3) 1 d D U P E 2
H62C H 0.562374 0.501280 0.649112 0.071 Uiso 0.56(3) 1 calc R U P E 2
H62D H 0.573113 0.456981 0.577530 0.071 Uiso 0.56(3) 1 calc R U P E 2
C72A C 0.5050(7) 0.2617(11) 0.4544(7) 0.069(3) Uani 0.81(2) 1 d D U P H 2
H72C H 0.478891 0.298465 0.459383 0.082 Uiso 0.81(2) 1 calc R U P H 2
H72D H 0.470791 0.215251 0.452612 0.082 Uiso 0.81(2) 1 calc R U P H 2
C60A C 0.5303(8) 0.2454(11) 0.3921(8) 0.062(3) Uani 0.81(2) 1 d D U P H 2
H60C H 0.544602 0.291776 0.384800 0.074 Uiso 0.81(2) 1 calc R U P H 2
H60D H 0.489284 0.208041 0.354780 0.074 Uiso 0.81(2) 1 calc R U P H 2
C69A C 0.5697(8) 0.1343(8) 0.3722(8) 0.066(3) Uani 0.81(2) 1 d D U P H 2
H69C H 0.609266 0.115185 0.357837 0.080 Uiso 0.81(2) 1 calc R U P H 2
H69D H 0.526680 0.109926 0.334299 0.080 Uiso 0.81(2) 1 calc R U P H 2
C33A C 0.5506(9) 0.1137(9) 0.4277(8) 0.061(3) Uani 0.81(2) 1 d D U P H 2
H33C H 0.507005 0.126768 0.438552 0.073 Uiso 0.81(2) 1 calc R U P H 2
H33D H 0.539194 0.059062 0.413833 0.073 Uiso 0.81(2) 1 calc R U P H 2
C46A C 0.6396(9) 0.2403(12) 0.3510(10) 0.066(3) Uani 0.81(2) 1 d D U P H 2
H46C H 0.645524 0.292984 0.359208 0.079 Uiso 0.81(2) 1 calc R U P H 2
H46D H 0.616735 0.208587 0.303653 0.079 Uiso 0.81(2) 1 calc R U P H 2
C67A C 0.7125(10) 0.2319(13) 0.3699(7) 0.063(3) Uani 0.81(2) 1 d D U P H 2
H67C H 0.707408 0.178164 0.349650 0.076 Uiso 0.81(2) 1 calc R U P H 2
H67D H 0.747417 0.257929 0.350806 0.076 Uiso 0.81(2) 1 calc R U P H 2
In In 0.8273(11) 0.4521(7) 0.7822(3) 0.040(2) Uani 0.26(4) 1 d . . P A 2
In16 In 1.0055(5) 0.4524(9) 0.7979(8) 0.046(2) Uani 0.23(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O4 2.129(5) . ?
In1 O9 2.202(6) . ?
In1 O10 2.127(7) . ?
In1 O11 2.113(6) . ?
In1 O15 2.195(7) . ?
In1 O16 2.155(6) . ?
In2 O1 2.174(12) . ?
In2 O2 2.139(11) . ?
In2 O4 2.076(12) . ?
In2 O8 2.145(7) . ?
In2 O18 2.140(8) . ?
In2 O27 2.279(13) . ?
In3 O5 2.047(7) . ?
In3 O7 2.140(7) . ?
In3 O11 2.172(7) . ?
In3 O17 2.207(7) . ?
In3 O18 2.115(7) . ?
In3 O26 2.228(8) . ?
In4 O4 2.219(6) . ?
In4 O8 2.293(8) . ?
In4 O16 2.233(6) . ?
In4 O19 2.165(7) . ?
In4 O34 2.155(6) . ?
In4 O39 2.134(8) . ?
In4 N6 2.394(10) . ?
In5 O6 2.161(7) . ?
In5 O7 2.355(7) . ?
In5 O9 2.330(7) . ?
In5 O11 2.235(7) . ?
In5 O21 2.056(7) . ?
In5 O30 2.299(7) . ?
In5 N2 2.331(11) . ?
In6 O1 2.200(7) . ?
In6 O8 2.310(7) . ?
In6 O14 2.205(7) . ?
In6 O28 2.188(9) . ?
In6 O29 2.257(7) . ?
In6 O39 2.200(9) . ?
In6 N5 2.379(9) . ?
In7 O2 2.494(6) . ?
In7 O7 2.397(6) . ?
In7 O18 2.179(8) . ?
In7 O21 2.086(8) . ?
In7 O31 2.206(7) . ?
In7 O33 2.168(8) . ?
In7 N4 2.398(9) . ?
In8 O2 2.322(8) . ?
In8 O4 2.166(7) . ?
In8 O19 2.132(7) . ?
In8 O21 2.007(7) . ?
In8 O24 2.294(8) 2_656 ?
In8 O25 2.259(9) 2_656 ?
In8 C19 2.644(11) 2_656 ?
In9 O1 2.141(8) . ?
In9 O5 2.141(7) . ?
In9 O10 2.118(8) . ?
In9 O12 2.115(6) . ?
In9 O22 2.267(8) . ?
In9 O29 2.096(7) . ?
In10 O6 2.118(8) . ?
In10 O11 2.198(7) . ?
In10 O13 2.073(6) . ?
In10 O17 2.242(8) . ?
In10 O37 2.157(9) . ?
In10 O38 2.134(7) 1_655 ?
In11 O3 2.053(7) . ?
In11 O18 2.226(8) . ?
In11 O26 2.363(7) . ?
In11 O27 2.361(8) . ?
In11 O33 2.135(8) . ?
In11 O46 2.159(11) . ?
In12 O3 2.082(8) . ?
In12 O5 2.153(12) . ?
In12 O22 2.333(8) . ?
In12 O23 2.366(14) . ?
In12 O26 2.393(11) . ?
In12 O32 2.151(8) . ?
In12 N8 2.371(9) . ?
In13 O5 2.215(8) . ?
In13 O12 2.224(7) . ?
In13 O13 2.115(8) . ?
In13 O17 2.388(9) . ?
In13 O32 2.159(9) . ?
In13 O42 2.249(8) . ?
In13 N22 2.398(10) . ?
In14 O1 2.219(9) . ?
In14 O3 2.035(9) . ?
In14 O22 2.232(12) . ?
In14 O28 2.220(9) . ?
In14 O36 2.178(10) . ?
In14 N3 2.389(13) . ?
In15 O8 2.124(5) . ?
In15 O14 2.087(7) . ?
In15 O34 2.158(8) . ?
In15 O35 2.247(9) . ?
In15 N1 2.236(8) . ?
In15 O41 2.112(8) . ?
O1 In2A 1.947(14) . ?
O1 In 2.193(11) . ?
O2 C8 1.442(12) . ?
O2 In2A 2.376(15) . ?
O3 In 2.179(15) . ?
O3 In16 2.017(11) . ?
O4 In2A 2.358(18) . ?
O5 In16 2.470(19) . ?
O6 C44 1.429(15) . ?
O7 H7 0.8701 . ?
O7 C75 1.394(18) . ?
O8 In2A 2.132(11) . ?
O9 C9 1.402(14) . ?
O10 H10 0.8400 . ?
O12 C41 1.380(13) . ?
O13 C39 1.437(14) . ?
O14 C62 1.46(3) . ?
O14 C62A 1.362(17) . ?
O15 C5 1.261(13) . ?
O16 C67 1.35(2) . ?
O16 C67A 1.372(14) . ?
O17 H17 1.0000 . ?
O18 In2A 2.188(12) . ?
O19 C33 1.36(2) . ?
O19 C33A 1.420(13) . ?
O22 C51 1.408(15) . ?
O22 In 2.50(2) . ?
O22 In16 2.231(13) . ?
O23 C10 1.439(16) . ?
O23 In16 2.01(2) . ?
O24 C19 1.293(15) . ?
O25 C19 1.247(14) . ?
O26 C11 1.376(13) . ?
O27 C21 1.439(14) . ?
O27 In2A 2.017(17) . ?
O27 In 2.512(18) . ?
O28 C31 1.405(15) . ?
O28 In 2.102(13) . ?
O29 C70 1.39(3) . ?
O29 C70A 1.347(17) . ?
O30 C63 1.447(17) . ?
O31 C53 1.448(15) . ?
O32 C29 1.411(16) . ?
O32 In16 2.237(12) . ?
O33 C40 1.444(13) . ?
O34 C72 1.35(2) . ?
O34 C72A 1.368(13) . ?
O35 C6 1.311(14) . ?
O36 C59 1.409(16) . ?
O36 In 2.320(15) . ?
N1 C4 1.356(14) . ?
N1 C6 1.340(15) . ?
O37 C5 1.278(13) . ?
O38 C52 1.257(15) . ?
O39 C74 1.39(3) . ?
O39 C74A 1.366(16) . ?
O40 C54 1.31(4) . ?
O41 C35 1.303(12) . ?
O42 C68 1.416(15) . ?
O43 H43A 0.8400 . ?
O43 C54 1.27(4) . ?
O44 H44 0.8400 . ?
O44 C47 1.269(19) . ?
O45 H45 0.8400 . ?
O45 C42 1.277(12) . ?
N2 C7 1.492(16) . ?
N2 C34 1.491(15) . ?
N2 C56 1.504(15) . ?
O46 C47 1.253(19) . ?
N3 C17 1.506(16) . ?
N3 C26 1.503(18) . ?
N3 C48 1.513(17) . ?
N3 In 2.174(18) . ?
N4 C12 1.492(15) . ?
N4 C25 1.495(15) . ?
N4 C49 1.518(18) . ?
N5 C3 1.483(18) . ?
N5 C71 1.443(17) . ?
N5 C73 1.468(18) . ?
N5 C73A 1.455(16) . ?
N5 C71A 1.491(16) . ?
N5 C3A 1.473(16) . ?
C1 C4 1.356(15) . ?
C1 C19 1.453(16) . ?
C1 C36 1.399(18) . ?
N6 C46 1.459(14) . ?
N6 C60 1.460(19) . ?
N6 C69 1.46(2) . ?
N6 C60A 1.498(12) . ?
N6 C69A 1.484(14) . ?
N6 C46A 1.489(14) . ?
N7 C23 1.372(19) . ?
N7 C45 1.36(2) . ?
O47 H47 0.8400 . ?
O47 C52 1.262(16) . ?
N8 C18 1.450(16) . ?
N8 C32 1.446(18) . ?
N8 C58 1.479(15) . ?
N8 In16 2.330(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C62 1.510(18) . ?
C4 H4 0.9500 . ?
C5 C30 1.509(14) . ?
C6 C43 1.406(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.516(15) . ?
O48 H48 0.8400 . ?
O48 C45 1.262(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.487(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C32 1.54(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C18 1.556(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C38 1.3900 . ?
C14 C35 1.3900 . ?
C38 H38 0.9500 . ?
C38 C20 1.3900 . ?
C20 C37 1.3900 . ?
C20 C38A 1.402(19) . ?
C20 C37A 1.402(18) . ?
C20 C52 1.479(14) . ?
C37 H37 0.9500 . ?
C37 N11 1.3900 . ?
N11 C35 1.3900 . ?
C35 C14A 1.391(19) . ?
C35 N11A 1.347(18) . ?
C15 H15 0.9500 . ?
C15 C30 1.3900 . ?
C15 C2 1.3900 . ?
C30 C57 1.3900 . ?
C30 C57A 1.35(2) . ?
C30 C15A 1.38(2) . ?
C57 H57 0.9500 . ?
C57 N10 1.3900 . ?
N10 C42 1.3900 . ?
C42 C2 1.3900 . ?
C42 C2A 1.36(3) . ?
C42 N10A 1.39(2) . ?
C2 H2 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C31 1.510(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38A H38A 0.9500 . ?
C38A C14A 1.386(18) . ?
C14A H14A 0.9500 . ?
N11A C37A 1.355(17) . ?
C37A H37A 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C48 1.47(2) . ?
N22 C24 1.488(19) . ?
N22 C28 1.470(15) . ?
N22 C55 1.465(18) . ?
C23 H23 0.9500 . ?
C23 C50 1.39(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C39 1.495(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C53 1.473(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C59 1.51(2) . ?
C27 H27 0.9500 . ?
C27 C50 1.36(2) . ?
C27 C61 1.37(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C68 1.51(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C58 1.543(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C69 1.50(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C44 1.511(18) . ?
C36 H36 0.9500 . ?
C36 C43 1.37(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C49 1.524(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C55 1.547(16) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C61 1.48(2) . ?
C45 C61A 1.49(3) . ?
C45 N7A 1.36(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C67 1.50(2) . ?
C47 C50 1.508(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C27A 1.36(3) . ?
C50 C23A 1.39(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C64 1.45(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C63 1.49(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C72 1.49(2) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.3900 . ?
C64 C13 1.3900 . ?
C65 H65 0.9500 . ?
C65 N9 1.3900 . ?
N9 C66 1.3900 . ?
C66 C16 1.3900 . ?
C66 O49 1.32(2) . ?
C16 H16 0.9500 . ?
C16 C13 1.3900 . ?
C13 H13 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.475(18) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.474(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O49 H49 0.8400 . ?
O20 H20A 0.8700 . ?
O20 H20B 0.8702 . ?
C27A H27A 0.9500 . ?
C27A C61A 1.37(3) . ?
C61A H61A 0.9500 . ?
N7A C23A 1.37(3) . ?
C23A H23A 0.9500 . ?
C57A H57A 0.9500 . ?
C57A N10A 1.35(2) . ?
C15A H15A 0.9500 . ?
C15A C2A 1.47(3) . ?
C2A H2A 0.9500 . ?
C66A N9A 1.3900 . ?
C66A C16A 1.3900 . ?
C66A O49A 1.313(19) . ?
N9A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A C13A 1.3900 . ?
C64A C54A 1.50(2) . ?
C13A H13A 0.9500 . ?
C13A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
O40A H40C 0.8400 . ?
O40A C54A 1.29(2) . ?
C54A O43A 1.20(2) . ?
O49A H49C 0.8400 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.507(17) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C70A 1.457(17) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C62A 1.501(17) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C60A 1.493(15) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C33A 1.509(16) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C67A 1.508(14) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?

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
O4 In1 O9 84.5(2) . . ?
O4 In1 O15 160.7(3) . . ?
O4 In1 O16 76.4(2) . . ?
O10 In1 O4 91.9(3) . . ?
O10 In1 O9 175.1(3) . . ?
O10 In1 O15 92.6(3) . . ?
O10 In1 O16 88.3(3) . . ?
O11 In1 O4 97.4(3) . . ?
O11 In1 O9 79.6(3) . . ?
O11 In1 O10 97.7(3) . . ?
O11 In1 O15 100.6(3) . . ?
O11 In1 O16 171.6(3) . . ?
O15 In1 O9 91.9(3) . . ?
O16 In1 O9 94.0(3) . . ?
O16 In1 O15 84.9(3) . . ?
O1 In2 O27 79.3(5) . . ?
O2 In2 O1 174.3(5) . . ?
O2 In2 O8 105.2(4) . . ?
O2 In2 O18 81.3(4) . . ?
O2 In2 O27 96.0(3) . . ?
O4 In2 O1 100.3(3) . . ?
O4 In2 O2 84.0(5) . . ?
O4 In2 O8 84.3(3) . . ?
O4 In2 O18 95.1(4) . . ?
O4 In2 O27 174.1(3) . . ?
O8 In2 O1 79.1(4) . . ?
O8 In2 O27 101.3(5) . . ?
O18 In2 O1 94.6(4) . . ?
O18 In2 O8 173.4(5) . . ?
O18 In2 O27 79.1(4) . . ?
O5 In3 O7 177.6(3) . . ?
O5 In3 O11 97.7(3) . . ?
O5 In3 O17 78.7(3) . . ?
O5 In3 O18 100.5(3) . . ?
O5 In3 O26 82.6(3) . . ?
O7 In3 O11 82.7(3) . . ?
O7 In3 O17 99.1(3) . . ?
O7 In3 O26 96.9(3) . . ?
O11 In3 O17 81.8(3) . . ?
O11 In3 O26 176.9(2) . . ?
O17 In3 O26 95.3(3) . . ?
O18 In3 O7 81.7(3) . . ?
O18 In3 O11 100.4(3) . . ?
O18 In3 O17 177.8(3) . . ?
O18 In3 O26 82.6(3) . . ?
O4 In4 O8 77.8(2) . . ?
O4 In4 O16 73.1(2) . . ?
O4 In4 N6 129.4(3) . . ?
O8 In4 N6 147.1(2) . . ?
O16 In4 O8 139.7(2) . . ?
O16 In4 N6 72.6(3) . . ?
O19 In4 O4 76.7(2) . . ?
O19 In4 O8 96.0(3) . . ?
O19 In4 O16 103.5(3) . . ?
O19 In4 N6 76.6(3) . . ?
O34 In4 O4 148.5(3) . . ?
O34 In4 O8 75.7(3) . . ?
O34 In4 O16 138.3(3) . . ?
O34 In4 O19 89.3(3) . . ?
O34 In4 N6 72.2(3) . . ?
O39 In4 O4 102.0(3) . . ?
O39 In4 O8 76.7(3) . . ?
O39 In4 O16 82.8(3) . . ?
O39 In4 O19 172.6(3) . . ?
O39 In4 O34 88.2(3) . . ?
O39 In4 N6 109.2(3) . . ?
O6 In5 O7 88.0(3) . . ?
O6 In5 O9 114.2(3) . . ?
O6 In5 O11 77.3(3) . . ?
O6 In5 O30 93.4(3) . . ?
O6 In5 N2 77.6(3) . . ?
O9 In5 O7 138.0(2) . . ?
O9 In5 N2 75.6(3) . . ?
O11 In5 O7 76.7(2) . . ?
O11 In5 O9 74.5(2) . . ?
O11 In5 O30 152.0(3) . . ?
O11 In5 N2 128.0(3) . . ?
O21 In5 O6 167.8(3) . . ?
O21 In5 O7 79.9(3) . . ?
O21 In5 O9 76.6(2) . . ?
O21 In5 O11 101.4(3) . . ?
O21 In5 O30 82.1(3) . . ?
O21 In5 N2 111.7(3) . . ?
O30 In5 O7 76.7(3) . . ?
O30 In5 O9 132.6(3) . . ?
O30 In5 N2 73.9(3) . . ?
N2 In5 O7 146.2(3) . . ?
O1 In6 O8 75.1(2) . . ?
O1 In6 O14 137.1(3) . . ?
O1 In6 O29 74.8(3) . . ?
O1 In6 N5 146.3(3) . . ?
O8 In6 N5 134.8(3) . . ?
O14 In6 O8 75.0(2) . . ?
O14 In6 O29 144.4(3) . . ?
O14 In6 N5 74.8(3) . . ?
O28 In6 O1 78.2(3) . . ?
O28 In6 O8 115.2(3) . . ?
O28 In6 O14 87.6(3) . . ?
O28 In6 O29 84.9(3) . . ?
O28 In6 O39 169.1(3) . . ?
O28 In6 N5 96.3(3) . . ?
O29 In6 O8 139.0(2) . . ?
O29 In6 N5 71.6(3) . . ?
O39 In6 O1 101.9(3) . . ?
O39 In6 O8 75.0(3) . . ?
O39 In6 O14 99.1(3) . . ?
O39 In6 O29 84.7(3) . . ?
O39 In6 N5 77.5(3) . . ?
O7 In7 O2 134.3(2) . . ?
O7 In7 N4 154.0(3) . . ?
O18 In7 O2 72.9(2) . . ?
O18 In7 O7 74.8(3) . . ?
O18 In7 O31 154.4(3) . . ?
O18 In7 N4 125.8(3) . . ?
O21 In7 O2 74.5(3) . . ?
O21 In7 O7 78.4(3) . . ?
O21 In7 O18 97.1(3) . . ?
O21 In7 O31 85.3(3) . . ?
O21 In7 O33 170.9(3) . . ?
O21 In7 N4 110.7(4) . . ?
O31 In7 O2 131.6(3) . . ?
O31 In7 O7 80.9(3) . . ?
O31 In7 N4 75.8(3) . . ?
O33 In7 O2 109.4(3) . . ?
O33 In7 O7 93.5(3) . . ?
O33 In7 O18 76.7(3) . . ?
O33 In7 O31 97.4(3) . . ?
O33 In7 N4 78.4(4) . . ?
N4 In7 O2 71.4(3) . . ?
O2 In8 C19 116.3(3) . 2_656 ?
O4 In8 O2 77.8(2) . . ?
O4 In8 O24 160.1(2) . 2_656 ?
O4 In8 O25 136.7(3) . 2_656 ?
O4 In8 C19 162.3(3) . 2_656 ?
O19 In8 O2 92.9(3) . . ?
O19 In8 O4 78.6(2) . . ?
O19 In8 O24 89.3(3) . 2_656 ?
O19 In8 O25 87.6(3) . 2_656 ?
O19 In8 C19 89.7(3) . 2_656 ?
O21 In8 O2 80.0(3) . . ?
O21 In8 O4 97.8(3) . . ?
O21 In8 O19 172.5(3) . . ?
O21 In8 O24 92.3(3) . 2_656 ?
O21 In8 O25 99.4(3) . 2_656 ?
O21 In8 C19 95.3(3) . 2_656 ?
O24 In8 O2 87.1(3) 2_656 . ?
O24 In8 C19 29.3(3) 2_656 2_656 ?
O25 In8 O2 144.4(2) 2_656 . ?
O25 In8 O24 57.3(3) 2_656 2_656 ?
O25 In8 C19 28.1(3) 2_656 2_656 ?
O1 In9 O22 80.7(3) . . ?
O5 In9 O1 94.9(3) . . ?
O5 In9 O22 80.8(3) . . ?
O10 In9 O1 95.5(3) . . ?
O10 In9 O5 98.8(3) . . ?
O10 In9 O22 176.1(2) . . ?
O12 In9 O1 167.6(3) . . ?
O12 In9 O5 79.0(3) . . ?
O12 In9 O10 96.2(3) . . ?
O12 In9 O22 87.5(3) . . ?
O29 In9 O1 79.4(3) . . ?
O29 In9 O5 168.9(3) . . ?
O29 In9 O10 91.3(3) . . ?
O29 In9 O12 104.6(3) . . ?
O29 In9 O22 88.9(3) . . ?
O6 In10 O11 79.0(3) . . ?
O6 In10 O17 102.4(3) . . ?
O6 In10 O37 89.3(3) . . ?
O6 In10 O38 88.6(3) . 1_655 ?
O11 In10 O17 80.4(3) . . ?
O13 In10 O6 171.6(3) . . ?
O13 In10 O11 92.6(3) . . ?
O13 In10 O17 76.2(3) . . ?
O13 In10 O37 90.9(3) . . ?
O13 In10 O38 99.7(3) . 1_655 ?
O37 In10 O11 93.2(3) . . ?
O37 In10 O17 165.2(3) . . ?
O38 In10 O11 163.0(3) 1_655 . ?
O38 In10 O17 91.1(3) 1_655 . ?
O38 In10 O37 98.3(3) 1_655 . ?
O3 In11 O18 102.0(3) . . ?
O3 In11 O26 76.3(3) . . ?
O3 In11 O27 79.0(3) . . ?
O3 In11 O33 169.1(3) . . ?
O3 In11 O46 99.3(4) . . ?
O18 In11 O26 77.2(3) . . ?
O18 In11 O27 75.7(3) . . ?
O27 In11 O26 138.2(3) . . ?
O33 In11 O18 76.3(3) . . ?
O33 In11 O26 92.9(3) . . ?
O33 In11 O27 110.7(3) . . ?
O33 In11 O46 87.6(4) . . ?
O46 In11 O18 144.2(4) . . ?
O46 In11 O26 136.2(4) . . ?
O46 In11 O27 80.6(3) . . ?
O3 In12 O5 101.7(4) . . ?
O3 In12 O22 78.2(3) . . ?
O3 In12 O23 79.6(4) . . ?
O3 In12 O26 75.1(3) . . ?
O3 In12 O32 170.8(5) . . ?
O3 In12 N8 107.7(4) . . ?
O5 In12 O22 79.0(3) . . ?
O5 In12 O23 153.3(4) . . ?
O5 In12 O26 76.6(4) . . ?
O5 In12 N8 130.1(5) . . ?
O22 In12 O23 75.1(4) . . ?
O22 In12 O26 139.0(3) . . ?
O22 In12 N8 145.6(5) . . ?
O23 In12 O26 128.4(4) . . ?
O23 In12 N8 72.8(4) . . ?
O32 In12 O5 80.1(4) . . ?
O32 In12 O22 93.3(3) . . ?
O32 In12 O23 94.7(4) . . ?
O32 In12 O26 114.0(4) . . ?
O32 In12 N8 77.2(3) . . ?
N8 In12 O26 73.2(3) . . ?
O5 In13 O12 75.1(2) . . ?
O5 In13 O17 71.7(3) . . ?
O5 In13 O42 140.3(3) . . ?
O5 In13 N22 145.4(3) . . ?
O12 In13 O17 140.2(2) . . ?
O12 In13 O42 142.5(3) . . ?
O12 In13 N22 70.6(3) . . ?
O13 In13 O5 98.3(3) . . ?
O13 In13 O12 91.6(3) . . ?
O13 In13 O17 72.4(3) . . ?
O13 In13 O32 176.8(3) . . ?
O13 In13 O42 93.4(3) . . ?
O13 In13 N22 78.6(4) . . ?
O17 In13 N22 136.6(4) . . ?
O32 In13 O5 78.5(3) . . ?
O32 In13 O12 87.5(3) . . ?
O32 In13 O17 106.6(3) . . ?
O32 In13 O42 89.2(3) . . ?
O32 In13 N22 103.9(4) . . ?
O42 In13 O17 76.2(3) . . ?
O42 In13 N22 74.0(3) . . ?
O1 In14 O22 79.9(3) . . ?
O1 In14 O28 77.1(3) . . ?
O1 In14 N3 121.4(5) . . ?
O3 In14 O1 98.1(3) . . ?
O3 In14 O22 81.6(4) . . ?
O3 In14 O28 175.2(4) . . ?
O3 In14 O36 87.4(4) . . ?
O3 In14 N3 106.5(4) . . ?
O22 In14 N3 154.7(4) . . ?
O28 In14 O22 98.2(3) . . ?
O28 In14 N3 75.6(4) . . ?
O36 In14 O1 158.1(5) . . ?
O36 In14 O22 80.0(4) . . ?
O36 In14 O28 97.3(3) . . ?
O36 In14 N3 76.5(4) . . ?
O8 In15 O34 79.2(3) . . ?
O8 In15 O35 101.4(3) . . ?
O8 In15 N1 102.3(3) . . ?
O14 In15 O8 81.5(3) . . ?
O14 In15 O34 102.0(3) . . ?
O14 In15 O35 97.9(3) . . ?
O14 In15 N1 157.1(4) . . ?
O14 In15 O41 88.0(3) . . ?
O34 In15 O35 159.9(3) . . ?
O34 In15 N1 100.9(4) . . ?
N1 In15 O35 59.2(3) . . ?
O41 In15 O8 164.8(3) . . ?
O41 In15 O34 92.4(4) . . ?
O41 In15 O35 90.9(4) . . ?
O41 In15 N1 91.6(3) . . ?
In2 O1 In6 104.2(3) . . ?
In2 O1 In14 114.9(5) . . ?
In6 O1 In14 102.0(3) . . ?
In9 O1 In2 128.7(4) . . ?
In9 O1 In6 101.5(3) . . ?
In9 O1 In14 101.8(4) . . ?
In9 O1 In 109.2(6) . . ?
In2A O1 In6 104.7(4) . . ?
In2A O1 In9 134.5(5) . . ?
In2A O1 In 103.2(7) . . ?
In O1 In6 98.2(4) . . ?
In2 O2 In7 97.5(2) . . ?
In2 O2 In8 95.7(4) . . ?
In8 O2 In7 91.1(2) . . ?
In8 O2 In2A 101.8(4) . . ?
C8 O2 In2 125.6(7) . . ?
C8 O2 In7 112.5(6) . . ?
C8 O2 In8 126.3(8) . . ?
C8 O2 In2A 120.5(8) . . ?
In2A O2 In7 97.7(3) . . ?
In11 O3 In12 113.9(4) . . ?
In11 O3 In 113.9(6) . . ?
In14 O3 In11 120.2(4) . . ?
In14 O3 In12 106.9(4) . . ?
In16 O3 In11 122.3(6) . . ?
In16 O3 In 111.1(6) . . ?
In1 O4 In4 104.7(3) . . ?
In1 O4 In8 108.7(3) . . ?
In1 O4 In2A 131.5(4) . . ?
In2 O4 In1 134.6(4) . . ?
In2 O4 In4 101.1(3) . . ?
In2 O4 In8 102.5(3) . . ?
In4 O4 In2A 99.6(3) . . ?
In8 O4 In4 100.3(2) . . ?
In8 O4 In2A 107.3(4) . . ?
In3 O5 In9 130.0(3) . . ?
In3 O5 In12 106.9(4) . . ?
In3 O5 In13 110.0(4) . . ?
In3 O5 In16 110.7(4) . . ?
In9 O5 In12 104.8(4) . . ?
In9 O5 In13 101.7(3) . . ?
In9 O5 In16 100.4(4) . . ?
In12 O5 In13 99.4(3) . . ?
In13 O5 In16 100.0(3) . . ?
In10 O6 In5 104.1(3) . . ?
C44 O6 In5 114.4(6) . . ?
C44 O6 In10 122.7(7) . . ?
In3 O7 In5 98.5(3) . . ?
In3 O7 In7 97.7(2) . . ?
In3 O7 H7 111.2 . . ?
In5 O7 In7 91.4(2) . . ?
In5 O7 H7 122.1 . . ?
In7 O7 H7 129.7 . . ?
C75 O7 In3 122.1(10) . . ?
C75 O7 In5 121.1(10) . . ?
C75 O7 In7 119.4(9) . . ?
In2 O8 In4 96.7(4) . . ?
In2 O8 In6 101.5(3) . . ?
In4 O8 In6 99.5(3) . . ?
In15 O8 In2 150.5(4) . . ?
In15 O8 In4 100.7(3) . . ?
In15 O8 In6 99.0(3) . . ?
In15 O8 In2A 148.5(5) . . ?
In2A O8 In4 104.4(5) . . ?
In2A O8 In6 95.3(4) . . ?
In1 O9 In5 99.4(3) . . ?
C9 O9 In1 128.6(6) . . ?
C9 O9 In5 112.9(5) . . ?
In1 O10 H10 109.4 . . ?
In9 O10 In1 133.7(3) . . ?
In9 O10 H10 116.9 . . ?
In1 O11 In3 127.3(3) . . ?
In1 O11 In5 105.3(3) . . ?
In1 O11 In10 119.3(3) . . ?
In3 O11 In5 101.3(3) . . ?
In3 O11 In10 99.8(2) . . ?
In10 O11 In5 99.2(3) . . ?
In9 O12 In13 102.2(3) . . ?
C41 O12 In9 132.2(6) . . ?
C41 O12 In13 122.9(7) . . ?
In10 O13 In13 113.3(3) . . ?
C39 O13 In10 134.0(8) . . ?
C39 O13 In13 112.0(7) . . ?
In15 O14 In6 103.7(3) . . ?
C62 O14 In6 116.0(13) . . ?
C62 O14 In15 132.3(14) . . ?
C62A O14 In6 117.6(12) . . ?
C62A O14 In15 118.8(12) . . ?
C5 O15 In1 130.6(7) . . ?
In1 O16 In4 103.3(3) . . ?
C67 O16 In1 120(3) . . ?
C67 O16 In4 123(4) . . ?
C67A O16 In1 132.3(8) . . ?
C67A O16 In4 118.0(9) . . ?
In3 O17 In10 97.4(3) . . ?
In3 O17 In13 98.9(3) . . ?
In3 O17 H17 119.3 . . ?
In10 O17 In13 98.1(3) . . ?
In10 O17 H17 119.3 . . ?
In13 O17 H17 119.3 . . ?
In2 O18 In7 107.9(4) . . ?
In2 O18 In11 106.7(4) . . ?
In3 O18 In2 128.4(4) . . ?
In3 O18 In7 105.6(3) . . ?
In3 O18 In11 103.7(3) . . ?
In3 O18 In2A 128.7(4) . . ?
In7 O18 In11 101.2(3) . . ?
In7 O18 In2A 114.3(5) . . ?
In2A O18 In11 98.9(5) . . ?
In8 O19 In4 103.2(3) . . ?
C33 O19 In4 110.4(15) . . ?
C33 O19 In8 125(3) . . ?
C33A O19 In4 115.0(8) . . ?
C33A O19 In8 127.3(9) . . ?
In5 O21 In7 110.3(3) . . ?
In8 O21 In5 120.8(4) . . ?
In8 O21 In7 114.3(4) . . ?
In9 O22 In12 95.3(4) . . ?
In9 O22 In 95.5(3) . . ?
In14 O22 In9 97.6(3) . . ?
In14 O22 In12 92.9(3) . . ?
C51 O22 In9 115.1(8) . . ?
C51 O22 In12 122.4(8) . . ?
C51 O22 In14 126.7(8) . . ?
C51 O22 In 126.7(8) . . ?
C51 O22 In16 117.2(9) . . ?
In16 O22 In9 104.1(6) . . ?
In16 O22 In 93.8(4) . . ?
C10 O23 In12 106.7(8) . . ?
C10 O23 In16 107.4(9) . . ?
C19 O24 In8 90.5(6) . 2_656 ?
C19 O25 In8 93.4(8) . 2_656 ?
In3 O26 In11 96.1(3) . . ?
In3 O26 In12 93.7(3) . . ?
In11 O26 In12 93.6(3) . . ?
C11 O26 In3 126.8(8) . . ?
C11 O26 In11 124.5(7) . . ?
C11 O26 In12 113.9(7) . . ?
In2 O27 In11 98.1(3) . . ?
In11 O27 In 93.4(4) . . ?
C21 O27 In2 129.0(8) . . ?
C21 O27 In11 124.6(8) . . ?
C21 O27 In2A 130.2(9) . . ?
C21 O27 In 106.3(8) . . ?
In2A O27 In11 99.7(4) . . ?
In2A O27 In 91.0(5) . . ?
In6 O28 In14 102.4(3) . . ?
C31 O28 In6 126.2(7) . . ?
C31 O28 In14 113.8(8) . . ?
C31 O28 In 109.7(8) . . ?
In O28 In6 101.4(4) . . ?
In9 O29 In6 101.0(3) . . ?
C70 O29 In6 121.4(13) . . ?
C70 O29 In9 136.3(13) . . ?
C70A O29 In6 115.9(12) . . ?
C70A O29 In9 141.8(12) . . ?
C63 O30 In5 107.8(7) . . ?
C53 O31 In7 106.9(7) . . ?
In12 O32 In13 101.3(4) . . ?
In13 O32 In16 109.6(5) . . ?
C29 O32 In12 115.3(8) . . ?
C29 O32 In13 124.9(8) . . ?
C29 O32 In16 111.5(8) . . ?
In11 O33 In7 104.6(3) . . ?
C40 O33 In7 110.3(8) . . ?
C40 O33 In11 128.4(8) . . ?
In4 O34 In15 104.1(3) . . ?
C72 O34 In4 118(2) . . ?
C72 O34 In15 129(2) . . ?
C72A O34 In4 125.0(8) . . ?
C72A O34 In15 127.5(7) . . ?
C6 O35 In15 93.9(7) . . ?
C59 O36 In14 108.5(8) . . ?
C59 O36 In 103.5(8) . . ?
C4 N1 In15 144.8(8) . . ?
C6 N1 In15 93.6(7) . . ?
C6 N1 C4 121.6(9) . . ?
C5 O37 In10 134.3(8) . . ?
C52 O38 In10 124.7(7) . 1_455 ?
In4 O39 In6 108.3(3) . . ?
C74 O39 In4 118.9(15) . . ?
C74 O39 In6 117.3(12) . . ?
C74A O39 In4 136.5(13) . . ?
C74A O39 In6 112.6(12) . . ?
C35 O41 In15 143.1(8) . . ?
C68 O42 In13 117.0(8) . . ?
C54 O43 H43A 109.5 . . ?
C47 O44 H44 109.5 . . ?
C42 O45 H45 109.5 . . ?
C7 N2 In5 108.1(7) . . ?
C7 N2 C56 110.5(10) . . ?
C34 N2 In5 105.9(8) . . ?
C34 N2 C7 111.4(10) . . ?
C34 N2 C56 110.0(9) . . ?
C56 N2 In5 110.9(8) . . ?
C47 O46 In11 103.6(10) . . ?
C17 N3 In14 107.4(8) . . ?
C17 N3 C48 110.2(10) . . ?
C17 N3 In 104.4(8) . . ?
C26 N3 In14 105.8(8) . . ?
C26 N3 C17 107.6(10) . . ?
C26 N3 C48 112.7(11) . . ?
C26 N3 In 110.7(9) . . ?
C48 N3 In14 112.8(8) . . ?
C48 N3 In 110.9(8) . . ?
C12 N4 In7 110.4(7) . . ?
C12 N4 C25 110.2(10) . . ?
C12 N4 C49 112.7(10) . . ?
C25 N4 In7 107.3(7) . . ?
C25 N4 C49 112.1(10) . . ?
C49 N4 In7 103.8(7) . . ?
C3 N5 In6 102.6(17) . . ?
C71 N5 In6 113.9(13) . . ?
C71 N5 C3 114.0(19) . . ?
C71 N5 C73 114(2) . . ?
C73 N5 In6 99.2(12) . . ?
C73 N5 C3 111.3(19) . . ?
C73A N5 In6 108.7(9) . . ?
C73A N5 C71A 114.4(15) . . ?
C73A N5 C3A 115.2(16) . . ?
C71A N5 In6 104.4(11) . . ?
C3A N5 In6 105.2(13) . . ?
C3A N5 C71A 108.0(15) . . ?
C4 C1 C19 121.3(11) . . ?
C4 C1 C36 117.3(11) . . ?
C36 C1 C19 121.3(10) . . ?
C46 N6 In4 105(3) . . ?
C46 N6 C60 110.5(18) . . ?
C46 N6 C69 110.0(18) . . ?
C60 N6 In4 100(3) . . ?
C69 N6 In4 114(2) . . ?
C69 N6 C60 117(3) . . ?
C60A N6 In4 108.8(8) . . ?
C69A N6 In4 104.4(8) . . ?
C69A N6 C60A 112.3(10) . . ?
C69A N6 C46A 112.7(12) . . ?
C46A N6 In4 108.6(9) . . ?
C46A N6 C60A 109.7(10) . . ?
C45 N7 C23 122.4(14) . . ?
C52 O47 H47 109.5 . . ?
C18 N8 In12 108.6(7) . . ?
C18 N8 C58 112.5(11) . . ?
C18 N8 In16 112.7(7) . . ?
C32 N8 In12 111.0(8) . . ?
C32 N8 C18 110.9(11) . . ?
C32 N8 C58 109.0(10) . . ?
C32 N8 In16 102.2(9) . . ?
C58 N8 In12 104.6(8) . . ?
C58 N8 In16 109.0(8) . . ?
N5 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
N5 C3 C62 111(2) . . ?
H3A C3 H3B 108.0 . . ?
C62 C3 H3A 109.4 . . ?
C62 C3 H3B 109.4 . . ?
N1 C4 C1 120.6(11) . . ?
N1 C4 H4 119.7 . . ?
C1 C4 H4 119.7 . . ?
O15 C5 O37 126.0(11) . . ?
O15 C5 C30 118.1(9) . . ?
O37 C5 C30 115.9(9) . . ?
O35 C6 N1 113.3(10) . . ?
O35 C6 C43 125.3(12) . . ?
N1 C6 C43 121.4(11) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
N2 C7 C9 112.0(10) . . ?
H7A C7 H7B 107.9 . . ?
C9 C7 H7A 109.2 . . ?
C9 C7 H7B 109.2 . . ?
C45 O48 H48 109.5 . . ?
O2 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
O2 C8 C12 110.1(9) . . ?
H8A C8 H8B 108.2 . . ?
C12 C8 H8A 109.6 . . ?
C12 C8 H8B 109.6 . . ?
O9 C9 C7 113.3(10) . . ?
O9 C9 H9A 108.9 . . ?
O9 C9 H9B 108.9 . . ?
C7 C9 H9A 108.9 . . ?
C7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O23 C10 H10A 110.6 . . ?
O23 C10 H10B 110.6 . . ?
O23 C10 C32 105.5(11) . . ?
H10A C10 H10B 108.8 . . ?
C32 C10 H10A 110.6 . . ?
C32 C10 H10B 110.6 . . ?
O26 C11 H11A 109.6 . . ?
O26 C11 H11B 109.6 . . ?
O26 C11 C18 110.1(11) . . ?
H11A C11 H11B 108.2 . . ?
C18 C11 H11A 109.6 . . ?
C18 C11 H11B 109.6 . . ?
N4 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
C8 C12 N4 112.9(10) . . ?
C8 C12 H12A 109.0 . . ?
C8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C38 C14 H14 120.0 . . ?
C38 C14 C35 120.0 . . ?
C35 C14 H14 120.0 . . ?
C14 C38 H38 120.0 . . ?
C20 C38 C14 120.0 . . ?
C20 C38 H38 120.0 . . ?
C38 C20 C37 120.0 . . ?
C38 C20 C52 114.6(11) . . ?
C37 C20 C52 125.1(11) . . ?
C38A C20 C37A 116.4(10) . . ?
C38A C20 C52 123.4(11) . . ?
C37A C20 C52 119.6(12) . . ?
C20 C37 H37 120.0 . . ?
N11 C37 C20 120.0 . . ?
N11 C37 H37 120.0 . . ?
C37 N11 C35 120.0 . . ?
O41 C35 C14 115.4(10) . . ?
O41 C35 N11 124.6(10) . . ?
O41 C35 C14A 122.1(13) . . ?
O41 C35 N11A 116.5(11) . . ?
N11 C35 C14 120.0 . . ?
N11A C35 C14A 121.3(10) . . ?
C30 C15 H15 120.0 . . ?
C30 C15 C2 120.0 . . ?
C2 C15 H15 120.0 . . ?
C15 C30 C5 121.1(8) . . ?
C57 C30 C5 118.9(8) . . ?
C57 C30 C15 120.0 . . ?
C57A C30 C5 121.1(12) . . ?
C57A C30 C15A 119.2(15) . . ?
C15A C30 C5 119.7(13) . . ?
C30 C57 H57 120.0 . . ?
N10 C57 C30 120.0 . . ?
N10 C57 H57 120.0 . . ?
C57 N10 C42 120.0 . . ?
O45 C42 N10 124.7(11) . . ?
O45 C42 C2 115.2(11) . . ?
O45 C42 C2A 120.1(16) . . ?
O45 C42 N10A 118.3(14) . . ?
N10 C42 C2 120.0 . . ?
C2A C42 N10A 120.4(15) . . ?
C15 C2 H2 120.0 . . ?
C42 C2 C15 120.0 . . ?
C42 C2 H2 120.0 . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
N3 C17 C31 109.7(10) . . ?
H17A C17 H17B 108.2 . . ?
C31 C17 H17A 109.7 . . ?
C31 C17 H17B 109.7 . . ?
N8 C18 C11 112.3(11) . . ?
N8 C18 H18A 109.2 . . ?
N8 C18 H18B 109.2 . . ?
C11 C18 H18A 109.2 . . ?
C11 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O24 C19 In8 60.2(6) . 2_656 ?
O24 C19 C1 118.7(10) . . ?
O25 C19 In8 58.5(6) . 2_656 ?
O25 C19 O24 118.5(11) . . ?
O25 C19 C1 122.7(12) . . ?
C1 C19 In8 176.6(8) . 2_656 ?
C20 C38A H38A 119.0 . . ?
C14A C38A C20 122.1(12) . . ?
C14A C38A H38A 119.0 . . ?
C35 C14A H14A 121.1 . . ?
C38A C14A C35 117.8(14) . . ?
C38A C14A H14A 121.1 . . ?
C35 N11A C37A 120.7(11) . . ?
C20 C37A H37A 119.2 . . ?
N11A C37A C20 121.7(13) . . ?
N11A C37A H37A 119.2 . . ?
O27 C21 H21A 109.2 . . ?
O27 C21 H21B 109.2 . . ?
O27 C21 C48 111.9(11) . . ?
H21A C21 H21B 107.9 . . ?
C48 C21 H21A 109.2 . . ?
C48 C21 H21B 109.2 . . ?
C24 N22 In13 104.4(8) . . ?
C28 N22 In13 105.1(8) . . ?
C28 N22 C24 113.8(11) . . ?
C55 N22 In13 108.8(7) . . ?
C55 N22 C24 114.3(11) . . ?
C55 N22 C28 109.8(11) . . ?
N7 C23 H23 120.0 . . ?
N7 C23 C50 120.1(15) . . ?
C50 C23 H23 120.0 . . ?
N22 C24 H24A 108.6 . . ?
N22 C24 H24B 108.6 . . ?
N22 C24 C39 114.6(11) . . ?
H24A C24 H24B 107.6 . . ?
C39 C24 H24A 108.6 . . ?
C39 C24 H24B 108.6 . . ?
N4 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C53 C25 N4 111.4(10) . . ?
C53 C25 H25A 109.4 . . ?
C53 C25 H25B 109.4 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 C59 110.6(11) . . ?
H26A C26 H26B 108.1 . . ?
C59 C26 H26A 109.5 . . ?
C59 C26 H26B 109.5 . . ?
C50 C27 H27 118.6 . . ?
C50 C27 C61 122.9(15) . . ?
C61 C27 H27 118.6 . . ?
N22 C28 H28A 109.3 . . ?
N22 C28 H28B 109.3 . . ?
N22 C28 C68 111.6(11) . . ?
H28A C28 H28B 108.0 . . ?
C68 C28 H28A 109.3 . . ?
C68 C28 H28B 109.3 . . ?
O32 C29 H29A 109.5 . . ?
O32 C29 H29B 109.5 . . ?
O32 C29 C58 110.8(11) . . ?
H29A C29 H29B 108.1 . . ?
C58 C29 H29A 109.5 . . ?
C58 C29 H29B 109.5 . . ?
O28 C31 C17 112.7(10) . . ?
O28 C31 H31A 109.0 . . ?
O28 C31 H31B 109.1 . . ?
C17 C31 H31A 109.0 . . ?
C17 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N8 C32 C10 110.8(10) . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
C10 C32 H32A 109.5 . . ?
C10 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O19 C33 H33A 104.4 . . ?
O19 C33 H33B 104.4 . . ?
O19 C33 C69 131(5) . . ?
H33A C33 H33B 105.6 . . ?
C69 C33 H33A 104.4 . . ?
C69 C33 H33B 104.4 . . ?
N2 C34 H34A 109.6 . . ?
N2 C34 H34B 109.6 . . ?
N2 C34 C44 110.2(11) . . ?
H34A C34 H34B 108.1 . . ?
C44 C34 H34A 109.6 . . ?
C44 C34 H34B 109.6 . . ?
C1 C36 H36 118.2 . . ?
C43 C36 C1 123.7(12) . . ?
C43 C36 H36 118.2 . . ?
O13 C39 C24 112.1(11) . . ?
O13 C39 H39A 109.2 . . ?
O13 C39 H39B 109.2 . . ?
C24 C39 H39A 109.2 . . ?
C24 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O33 C40 H40A 109.5 . . ?
O33 C40 H40B 109.5 . . ?
O33 C40 C49 110.8(10) . . ?
H40A C40 H40B 108.1 . . ?
C49 C40 H40A 109.5 . . ?
C49 C40 H40B 109.5 . . ?
O12 C41 H41A 110.1 . . ?
O12 C41 H41B 110.1 . . ?
O12 C41 C55 108.0(10) . . ?
H41A C41 H41B 108.4 . . ?
C55 C41 H41A 110.1 . . ?
C55 C41 H41B 110.1 . . ?
C6 C43 H43 122.4 . . ?
C36 C43 C6 115.2(13) . . ?
C36 C43 H43 122.4 . . ?
O6 C44 C34 112.2(8) . . ?
O6 C44 H44A 109.2 . . ?
O6 C44 H44B 109.2 . . ?
C34 C44 H44A 109.2 . . ?
C34 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
N7 C45 C61 117.5(13) . . ?
O48 C45 N7 119.7(15) . . ?
O48 C45 C61 122.7(15) . . ?
O48 C45 C61A 119(2) . . ?
O48 C45 N7A 122(2) . . ?
N7A C45 C61A 103(9) . . ?
N6 C46 H46A 107.3 . . ?
N6 C46 H46B 107.3 . . ?
N6 C46 C67 120(6) . . ?
H46A C46 H46B 106.9 . . ?
C67 C46 H46A 107.3 . . ?
C67 C46 H46B 107.3 . . ?
O44 C47 C50 118.3(15) . . ?
O46 C47 O44 122.5(13) . . ?
O46 C47 C50 119.1(14) . . ?
N3 C48 H48A 108.4 . . ?
N3 C48 H48B 108.4 . . ?
C21 C48 N3 115.4(11) . . ?
C21 C48 H48A 108.4 . . ?
C21 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
N4 C49 C40 108.5(10) . . ?
N4 C49 H49A 110.0 . . ?
N4 C49 H49B 110.0 . . ?
C40 C49 H49A 110.0 . . ?
C40 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C23 C50 C47 120.1(14) . . ?
C27 C50 C23 119.4(13) . . ?
C27 C50 C47 120.5(14) . . ?
C27A C50 C47 119(2) . . ?
C27A C50 C23A 108(9) . . ?
C23A C50 C47 122(2) . . ?
O22 C51 H51A 109.5 . . ?
O22 C51 H51B 109.5 . . ?
O22 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O38 C52 O47 124.9(11) . . ?
O38 C52 C20 116.1(12) . . ?
O47 C52 C20 119.1(12) . . ?
O31 C53 C25 111.5(12) . . ?
O31 C53 H53A 109.3 . . ?
O31 C53 H53B 109.3 . . ?
C25 C53 H53A 109.3 . . ?
C25 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
O40 C54 C64 114(4) . . ?
O43 C54 O40 128(4) . . ?
O43 C54 C64 118(4) . . ?
N22 C55 C41 108.2(10) . . ?
N22 C55 H55A 110.1 . . ?
N22 C55 H55B 110.1 . . ?
C41 C55 H55A 110.1 . . ?
C41 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
N2 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C63 C56 N2 110.7(10) . . ?
C63 C56 H56A 109.5 . . ?
C63 C56 H56B 109.5 . . ?
N8 C58 C29 109.8(11) . . ?
N8 C58 H58A 109.7 . . ?
N8 C58 H58B 109.7 . . ?
C29 C58 H58A 109.7 . . ?
C29 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O36 C59 C26 109.7(11) . . ?
O36 C59 H59A 109.7 . . ?
O36 C59 H59B 109.7 . . ?
C26 C59 H59A 109.7 . . ?
C26 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
N6 C60 H60A 106.4 . . ?
N6 C60 H60B 106.4 . . ?
N6 C60 C72 124(4) . . ?
H60A C60 H60B 106.5 . . ?
C72 C60 H60A 106.4 . . ?
C72 C60 H60B 106.4 . . ?
C27 C61 C45 117.6(15) . . ?
C27 C61 H61 121.2 . . ?
C45 C61 H61 121.2 . . ?
O14 C62 C3 112(3) . . ?
O14 C62 H62A 109.2 . . ?
O14 C62 H62B 109.2 . . ?
C3 C62 H62A 109.2 . . ?
C3 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
O30 C63 C56 107.7(12) . . ?
O30 C63 H63A 110.2 . . ?
O30 C63 H63B 110.2 . . ?
C56 C63 H63A 110.2 . . ?
C56 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C65 C64 C54 123(2) . . ?
C65 C64 C13 120.0 . . ?
C13 C64 C54 117(2) . . ?
C64 C65 H65 120.0 . . ?
N9 C65 C64 120.0 . . ?
N9 C65 H65 120.0 . . ?
C66 N9 C65 120.0 . . ?
N9 C66 C16 120.0 . . ?
O49 C66 N9 115.6(19) . . ?
O49 C66 C16 124.1(19) . . ?
C66 C16 H16 120.0 . . ?
C13 C16 C66 120.0 . . ?
C13 C16 H16 120.0 . . ?
C64 C13 H13 120.0 . . ?
C16 C13 C64 120.0 . . ?
C16 C13 H13 120.0 . . ?
O16 C67 C46 103(5) . . ?
O16 C67 H67A 111.1 . . ?
O16 C67 H67B 111.2 . . ?
C46 C67 H67A 111.2 . . ?
C46 C67 H67B 111.2 . . ?
H67A C67 H67B 109.1 . . ?
O42 C68 C28 110.0(11) . . ?
O42 C68 H68A 109.7 . . ?
O42 C68 H68B 109.7 . . ?
C28 C68 H68A 109.7 . . ?
C28 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
N6 C69 C33 105(3) . . ?
N6 C69 H69A 110.7 . . ?
N6 C69 H69B 110.7 . . ?
C33 C69 H69A 110.7 . . ?
C33 C69 H69B 110.7 . . ?
H69A C69 H69B 108.8 . . ?
O29 C70 H70A 108.7 . . ?
O29 C70 H70B 108.7 . . ?
O29 C70 C71 114(2) . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
N5 C71 C70 116(2) . . ?
N5 C71 H71A 108.3 . . ?
N5 C71 H71B 108.3 . . ?
C70 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
O34 C72 C60 107(4) . . ?
O34 C72 H72A 110.4 . . ?
O34 C72 H72B 110.4 . . ?
C60 C72 H72A 110.4 . . ?
C60 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
N5 C73 H73A 106.6 . . ?
N5 C73 H73B 106.6 . . ?
N5 C73 C74 123(2) . . ?
H73A C73 H73B 106.5 . . ?
C74 C73 H73A 106.6 . . ?
C74 C73 H73B 106.6 . . ?
O39 C74 C73 111(2) . . ?
O39 C74 H74A 109.4 . . ?
O39 C74 H74B 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
O7 C75 H75A 109.5 . . ?
O7 C75 H75B 109.5 . . ?
O7 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 O49 H49 109.5 . . ?
H20A O20 H20B 104.5 . . ?
O1 In2A O2 170.1(8) . . ?
O1 In2A O4 98.1(5) . . ?
O1 In2A O8 84.6(5) . . ?
O1 In2A O18 100.0(5) . . ?
O1 In2A O27 91.6(8) . . ?
O4 In2A O2 73.1(5) . . ?
O8 In2A O2 97.9(5) . . ?
O8 In2A O4 78.1(5) . . ?
O8 In2A O18 164.2(9) . . ?
O18 In2A O2 75.1(5) . . ?
O18 In2A O4 86.2(6) . . ?
O27 In2A O2 96.4(5) . . ?
O27 In2A O4 167.3(7) . . ?
O27 In2A O8 111.2(7) . . ?
O27 In2A O18 84.0(5) . . ?
C50 C27A H27A 118.8 . . ?
C50 C27A C61A 122(4) . . ?
C61A C27A H27A 118.8 . . ?
C45 C61A H61A 121.5 . . ?
C27A C61A C45 117(3) . . ?
C27A C61A H61A 121.5 . . ?
C45 N7A C23A 123(3) . . ?
C50 C23A H23A 120.1 . . ?
N7A C23A C50 120(3) . . ?
N7A C23A H23A 120.1 . . ?
C30 C57A H57A 119.8 . . ?
N10A C57A C30 120.4(17) . . ?
N10A C57A H57A 119.8 . . ?
C30 C15A H15A 119.4 . . ?
C30 C15A C2A 121.2(19) . . ?
C2A C15A H15A 119.4 . . ?
C42 C2A C15A 116(2) . . ?
C42 C2A H2A 122.2 . . ?
C15A C2A H2A 122.2 . . ?
C57A N10A C42 122.3(16) . . ?
N9A C66A C16A 120.0 . . ?
O49A C66A N9A 139(3) . . ?
O49A C66A C16A 101(3) . . ?
C65A N9A C66A 120.0 . . ?
N9A C65A H65A 120.0 . . ?
N9A C65A C64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A C54A 123(3) . . ?
C13A C64A C65A 120.0 . . ?
C13A C64A C54A 117(3) . . ?
C64A C13A H13A 120.0 . . ?
C64A C13A C16A 120.0 . . ?
C16A C13A H13A 120.0 . . ?
C66A C16A H16A 120.0 . . ?
C13A C16A C66A 120.0 . . ?
C13A C16A H16A 120.0 . . ?
C54A O40A H40C 109.5 . . ?
O40A C54A C64A 116(6) . . ?
O43A C54A C64A 128(6) . . ?
O43A C54A O40A 117(6) . . ?
C66A O49A H49C 109.5 . . ?
N5 C73A H73C 108.6 . . ?
N5 C73A H73D 108.6 . . ?
N5 C73A C74A 114.7(16) . . ?
H73C C73A H73D 107.6 . . ?
C74A C73A H73C 108.6 . . ?
C74A C73A H73D 108.6 . . ?
O39 C74A C73A 120.2(18) . . ?
O39 C74A H74C 107.3 . . ?
O39 C74A H74D 107.3 . . ?
C73A C74A H74C 107.3 . . ?
C73A C74A H74D 107.3 . . ?
H74C C74A H74D 106.9 . . ?
N5 C71A H71C 109.6 . . ?
N5 C71A H71D 109.6 . . ?
H71C C71A H71D 108.1 . . ?
C70A C71A N5 110.1(19) . . ?
C70A C71A H71C 109.6 . . ?
C70A C71A H71D 109.6 . . ?
O29 C70A C71A 118.0(19) . . ?
O29 C70A H70C 107.8 . . ?
O29 C70A H70D 107.8 . . ?
C71A C70A H70C 107.8 . . ?
C71A C70A H70D 107.8 . . ?
H70C C70A H70D 107.2 . . ?
N5 C3A H3AA 109.1 . . ?
N5 C3A H3AB 109.1 . . ?
N5 C3A C62A 112.4(19) . . ?
H3AA C3A H3AB 107.9 . . ?
C62A C3A H3AA 109.1 . . ?
C62A C3A H3AB 109.1 . . ?
O14 C62A C3A 112(2) . . ?
O14 C62A H62C 109.3 . . ?
O14 C62A H62D 109.3 . . ?
C3A C62A H62C 109.3 . . ?
C3A C62A H62D 109.3 . . ?
H62C C62A H62D 108.0 . . ?
O34 C72A H72C 109.7 . . ?
O34 C72A H72D 109.7 . . ?
O34 C72A C60A 109.6(10) . . ?
H72C C72A H72D 108.2 . . ?
C60A C72A H72C 109.7 . . ?
C60A C72A H72D 109.7 . . ?
N6 C60A H60C 108.8 . . ?
N6 C60A H60D 108.8 . . ?
C72A C60A N6 113.7(11) . . ?
C72A C60A H60C 108.8 . . ?
C72A C60A H60D 108.8 . . ?
H60C C60A H60D 107.7 . . ?
N6 C69A H69C 109.2 . . ?
N6 C69A H69D 109.2 . . ?
N6 C69A C33A 112.0(12) . . ?
H69C C69A H69D 107.9 . . ?
C33A C69A H69C 109.2 . . ?
C33A C69A H69D 109.2 . . ?
O19 C33A C69A 109.6(13) . . ?
O19 C33A H33C 109.7 . . ?
O19 C33A H33D 109.7 . . ?
C69A C33A H33C 109.7 . . ?
C69A C33A H33D 109.7 . . ?
H33C C33A H33D 108.2 . . ?
N6 C46A H46C 110.3 . . ?
N6 C46A H46D 110.3 . . ?
N6 C46A C67A 107.2(14) . . ?
H46C C46A H46D 108.5 . . ?
C67A C46A H46C 110.3 . . ?
C67A C46A H46D 110.3 . . ?
O16 C67A C46A 115.3(15) . . ?
O16 C67A H67C 108.4 . . ?
O16 C67A H67D 108.4 . . ?
C46A C67A H67C 108.4 . . ?
C46A C67A H67D 108.4 . . ?
H67C C67A H67D 107.5 . . ?
O1 In O22 74.6(5) . . ?
O1 In O27 74.0(5) . . ?
O1 In O36 146.1(9) . . ?
O3 In O1 94.7(5) . . ?
O3 In O22 72.9(6) . . ?
O3 In O27 73.4(4) . . ?
O3 In O36 80.7(6) . . ?
O22 In O27 131.1(5) . . ?
O28 In O1 80.2(4) . . ?
O28 In O3 166.4(10) . . ?
O28 In O22 93.5(6) . . ?
O28 In O27 116.6(8) . . ?
O28 In O36 96.4(5) . . ?
O28 In N3 82.8(6) . . ?
O36 In O22 71.9(6) . . ?
O36 In O27 134.5(5) . . ?
N3 In O1 133.9(10) . . ?
N3 In O3 109.4(5) . . ?
N3 In O22 149.2(7) . . ?
N3 In O27 76.2(6) . . ?
N3 In O36 78.1(4) . . ?
O3 In16 O5 93.5(6) . . ?
O3 In16 O22 82.0(4) . . ?
O3 In16 O32 165.4(10) . . ?
O3 In16 N8 111.5(5) . . ?
O22 In16 O5 74.6(4) . . ?
O22 In16 O32 93.8(5) . . ?
O22 In16 N8 160.0(8) . . ?
O23 In16 O3 90.5(7) . . ?
O23 In16 O5 158.4(6) . . ?
O23 In16 O22 84.9(7) . . ?
O23 In16 O32 103.2(7) . . ?
O23 In16 N8 80.5(6) . . ?
O32 In16 O5 71.8(5) . . ?
O32 In16 N8 76.4(4) . . ?
N8 In16 O5 117.4(7) . . ?

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
In1 O9 C9 C7 154.2(7) . . . . ?
In1 O15 C5 O37 -12.9(18) . . . . ?
In1 O15 C5 C30 166.5(7) . . . . ?
In1 O16 C67 C46 168(3) . . . . ?
In1 O16 C67A C46A 170.6(10) . . . . ?
In2 O2 C8 C12 -153.5(9) . . . . ?
In2 O27 C21 C48 -145.2(10) . . . . ?
In3 O26 C11 C18 149.0(8) . . . . ?
In4 O16 C67 C46 35(9) . . . . ?
In4 O16 C67A C46A 24(2) . . . . ?
In4 O19 C33 C69 19(10) . . . . ?
In4 O19 C33A C69A 40.5(15) . . . . ?
In4 O34 C72 C60 35(6) . . . . ?
In4 O34 C72A C60A -26.2(18) . . . . ?
In4 O39 C74 C73 128(2) . . . . ?
In4 O39 C74A C73A 130.2(18) . . . . ?
In4 N6 C46 C67 36(6) . . . . ?
In4 N6 C60 C72 -28(6) . . . . ?
In4 N6 C69 C33 7(6) . . . . ?
In4 N6 C60A C72A -30.3(16) . . . . ?
In4 N6 C69A C33A 39.1(12) . . . . ?
In4 N6 C46A C67A 43.2(16) . . . . ?
In5 O6 C44 C34 32.6(11) . . . . ?
In5 O9 C9 C7 29.9(9) . . . . ?
In5 O30 C63 C56 57.1(10) . . . . ?
In5 N2 C7 C9 41.0(11) . . . . ?
In5 N2 C34 C44 41.1(10) . . . . ?
In5 N2 C56 C63 25.7(13) . . . . ?
In6 O14 C62 C3 -10(3) . . . . ?
In6 O14 C62A C3A -30(3) . . . . ?
In6 O28 C31 C17 86.4(12) . . . . ?
In6 O29 C70 C71 9(4) . . . . ?
In6 O29 C70A C71A -1(3) . . . . ?
In6 O39 C74 C73 -5(3) . . . . ?
In6 O39 C74A C73A -29(3) . . . . ?
In6 N5 C3 C62 -52(3) . . . . ?
In6 N5 C71 C70 19(4) . . . . ?
In6 N5 C73 C74 -39(3) . . . . ?
In6 N5 C73A C74A -11(2) . . . . ?
In6 N5 C71A C70A 47(2) . . . . ?
In6 N5 C3A C62A -41(2) . . . . ?
In7 O2 C8 C12 -35.3(13) . . . . ?
In7 O31 C53 C25 -57.3(12) . . . . ?
In7 O33 C40 C49 -48.1(13) . . . . ?
In7 N4 C12 C8 -45.4(13) . . . . ?
In7 N4 C25 C53 -21.8(14) . . . . ?
In7 N4 C49 C40 -39.7(9) . . . . ?
In8 O2 C8 C12 73.9(12) . . . . ?
In8 O19 C33 C69 -105(6) . . . . ?
In8 O19 C33A C69A -91.6(13) . . . . ?
In8 O24 C19 O25 5.1(9) 2_656 . . . ?
In8 O24 C19 C1 -176.3(8) 2_656 . . . ?
In8 O25 C19 O24 -5.1(9) 2_656 . . . ?
In8 O25 C19 C1 176.3(9) 2_656 . . . ?
In9 O12 C41 C55 175.2(9) . . . . ?
In9 O29 C70 C71 173.6(19) . . . . ?
In9 O29 C70A C71A -165.2(16) . . . . ?
In10 O6 C44 C34 -94.9(10) . . . . ?
In10 O13 C39 C24 -123.9(11) . . . . ?
In10 O37 C5 O15 -29.9(17) . . . . ?
In10 O37 C5 C30 150.7(8) . . . . ?
In10 O38 C52 O47 -24(2) 1_455 . . . ?
In10 O38 C52 C20 155.9(9) 1_455 . . . ?
In11 O26 C11 C18 -78.7(12) . . . . ?
In11 O27 C21 C48 73.9(13) . . . . ?
In11 O33 C40 C49 81.4(14) . . . . ?
In11 O46 C47 O44 2.0(18) . . . . ?
In11 O46 C47 C50 -176.0(11) . . . . ?
In12 O23 C10 C32 57.9(11) . . . . ?
In12 O26 C11 C18 34.1(12) . . . . ?
In12 O32 C29 C58 35.5(15) . . . . ?
In12 N8 C18 C11 44.0(12) . . . . ?
In12 N8 C32 C10 31.7(13) . . . . ?
In12 N8 C58 C29 42.3(13) . . . . ?
In13 O12 C41 C55 -26.8(16) . . . . ?
In13 O13 C39 C24 45.4(12) . . . . ?
In13 O32 C29 C58 -90.8(12) . . . . ?
In13 O42 C68 C28 28.2(16) . . . . ?
In13 N22 C24 C39 24.6(13) . . . . ?
In13 N22 C28 C68 47.4(14) . . . . ?
In13 N22 C55 C41 -47.4(13) . . . . ?
In14 O28 C31 C17 -41.4(13) . . . . ?
In14 O36 C59 C26 -57.3(12) . . . . ?
In14 N3 C17 C31 -35.8(12) . . . . ?
In14 N3 C26 C59 -26.6(13) . . . . ?
In14 N3 C48 C21 -47.3(14) . . . . ?
In15 O14 C62 C3 -153.7(18) . . . . ?
In15 O14 C62A C3A -156.3(14) . . . . ?
In15 O34 C72 C60 178(3) . . . . ?
In15 O34 C72A C60A 178.0(9) . . . . ?
In15 O35 C6 N1 0.7(9) . . . . ?
In15 O35 C6 C43 -176.7(12) . . . . ?
In15 N1 C4 C1 -178.6(8) . . . . ?
In15 N1 C6 O35 -0.7(9) . . . . ?
In15 N1 C6 C43 176.8(12) . . . . ?
In15 O41 C35 C14 -137(5) . . . . ?
In15 O41 C35 N11 45(6) . . . . ?
In15 O41 C35 C14A 69(2) . . . . ?
In15 O41 C35 N11A -114.8(17) . . . . ?
O2 C8 C12 N4 54.8(16) . . . . ?
O12 C41 C55 N22 48.4(16) . . . . ?
O15 C5 C30 C15 -1(2) . . . . ?
O15 C5 C30 C57 -180(2) . . . . ?
O15 C5 C30 C57A -13(2) . . . . ?
O15 C5 C30 C15A 165.1(17) . . . . ?
O19 C33 C69 N6 -18(11) . . . . ?
O23 C10 C32 N8 -61.5(14) . . . . ?
O26 C11 C18 N8 -53.9(14) . . . . ?
O27 C21 C48 N3 51.8(16) . . . . ?
O29 C70 C71 N5 -18(5) . . . . ?
O32 C29 C58 N8 -53.8(17) . . . . ?
O33 C40 C49 N4 61.1(14) . . . . ?
O34 C72A C60A N6 36.4(19) . . . . ?
O35 C6 C43 C36 -179.7(13) . . . . ?
N1 C6 C43 C36 3(2) . . . . ?
O37 C5 C30 C15 178(2) . . . . ?
O37 C5 C30 C57 0(2) . . . . ?
O37 C5 C30 C57A 166.2(17) . . . . ?
O37 C5 C30 C15A -15(2) . . . . ?
O40 C54 C64 C65 -5(6) . . . . ?
O40 C54 C64 C13 168(3) . . . . ?
O41 C35 C14A C38A 175.2(13) . . . . ?
O41 C35 N11A C37A -176.1(13) . . . . ?
O43 C54 C64 C65 170(4) . . . . ?
O43 C54 C64 C13 -16(6) . . . . ?
O44 C47 C50 C23 -5(2) . . . . ?
O44 C47 C50 C27 172.2(15) . . . . ?
O44 C47 C50 C27A -13(14) . . . . ?
O44 C47 C50 C23A -152(12) . . . . ?
O45 C42 C2 C15 -176.7(11) . . . . ?
O45 C42 C2A C15A 177.6(15) . . . . ?
O45 C42 N10A C57A -176.8(15) . . . . ?
N2 C7 C9 O9 -49.0(12) . . . . ?
N2 C34 C44 O6 -50.6(13) . . . . ?
N2 C56 C63 O30 -55.5(14) . . . . ?
O46 C47 C50 C23 172.8(18) . . . . ?
O46 C47 C50 C27 -10(2) . . . . ?
O46 C47 C50 C27A 165(14) . . . . ?
O46 C47 C50 C23A 26(12) . . . . ?
N3 C17 C31 O28 52.5(15) . . . . ?
N3 C26 C59 O36 57.1(15) . . . . ?
N4 C25 C53 O31 53.7(15) . . . . ?
N5 C3 C62 O14 45(4) . . . . ?
N5 C73 C74 O39 34(4) . . . . ?
N5 C73A C74A O39 28(3) . . . . ?
N5 C71A C70A O29 -33(3) . . . . ?
N5 C3A C62A O14 49(3) . . . . ?
C1 C36 C43 C6 -1(2) . . . . ?
N6 C46 C67 O16 -47(9) . . . . ?
N6 C60 C72 O34 1(8) . . . . ?
N6 C69A C33A O19 -54.6(16) . . . . ?
N6 C46A C67A O16 -46(2) . . . . ?
N7 C23 C50 C27 4(3) . . . . ?
N7 C23 C50 C47 -178.8(16) . . . . ?
N7 C45 C61 C27 2(3) . . . . ?
C3 N5 C71 C70 136(3) . . . . ?
C3 N5 C73 C74 -147(3) . . . . ?
C4 N1 C6 O35 177.6(9) . . . . ?
C4 N1 C6 C43 -4.8(16) . . . . ?
C4 C1 C19 O24 7.6(15) . . . . ?
C4 C1 C19 O25 -173.9(9) . . . . ?
C4 C1 C36 C43 0(2) . . . . ?
C5 C30 C57 N10 178.5(9) . . . . ?
C5 C30 C57A N10A -179.3(14) . . . . ?
C5 C30 C15A C2A -178.9(16) . . . . ?
C6 N1 C4 C1 4.2(14) . . . . ?
C7 N2 C34 C44 158.3(10) . . . . ?
C7 N2 C56 C63 -94.1(13) . . . . ?
O48 C45 C61 C27 -177.0(16) . . . . ?
O48 C45 C61A C27A -174(13) . . . . ?
O48 C45 N7A C23A -176(14) . . . . ?
C12 N4 C25 C53 98.4(13) . . . . ?
C12 N4 C49 C40 -159.2(9) . . . . ?
C14 C38 C20 C37 0.0 . . . . ?
C14 C38 C20 C52 173.6(13) . . . . ?
C38 C14 C35 O41 -177.8(13) . . . . ?
C38 C14 C35 N11 0.0 . . . . ?
C38 C20 C37 N11 0.0 . . . . ?
C38 C20 C52 O38 -159(5) . . . . ?
C38 C20 C52 O47 21(6) . . . . ?
C20 C37 N11 C35 0.0 . . . . ?
C20 C38A C14A C35 1(2) . . . . ?
C37 C20 C52 O38 15(6) . . . . ?
C37 C20 C52 O47 -165(6) . . . . ?
C37 N11 C35 O41 177.6(14) . . . . ?
C37 N11 C35 C14 0.0 . . . . ?
C35 C14 C38 C20 0.0 . . . . ?
C35 N11A C37A C20 0(2) . . . . ?
C15 C30 C57 N10 0.0 . . . . ?
C30 C15 C2 C42 0.0 . . . . ?
C30 C57 N10 C42 0.0 . . . . ?
C30 C57A N10A C42 2(3) . . . . ?
C30 C15A C2A C42 -6(3) . . . . ?
C57 N10 C42 O45 176.3(12) . . . . ?
C57 N10 C42 C2 0.0 . . . . ?
N10 C42 C2 C15 0.0 . . . . ?
C2 C15 C30 C5 -178.4(10) . . . . ?
C2 C15 C30 C57 0.0 . . . . ?
C17 N3 C26 C59 -141.3(11) . . . . ?
C17 N3 C48 C21 72.8(14) . . . . ?
C18 N8 C32 C10 -89.2(13) . . . . ?
C18 N8 C58 C29 160.1(12) . . . . ?
C19 C1 C4 N1 176.7(9) . . . . ?
C19 C1 C36 C43 -178.2(13) . . . . ?
C38A C20 C37A N11A 0(2) . . . . ?
C38A C20 C52 O38 -10(2) . . . . ?
C38A C20 C52 O47 170.0(16) . . . . ?
C14A C35 N11A C37A 0(2) . . . . ?
N11A C35 C14A C38A -1(2) . . . . ?
C37A C20 C38A C14A 0(2) . . . . ?
C37A C20 C52 O38 179.2(15) . . . . ?
C37A C20 C52 O47 -1(2) . . . . ?
N22 C24 C39 O13 -47.6(16) . . . . ?
N22 C28 C68 O42 -52.1(18) . . . . ?
C23 N7 C45 O48 179.8(18) . . . . ?
C23 N7 C45 C61 1(3) . . . . ?
C24 N22 C28 C68 -66.1(15) . . . . ?
C24 N22 C55 C41 68.8(14) . . . . ?
C25 N4 C12 C8 -163.8(11) . . . . ?
C25 N4 C49 C40 75.8(11) . . . . ?
C26 N3 C17 C31 77.7(13) . . . . ?
C26 N3 C48 C21 -167.0(11) . . . . ?
C28 N22 C24 C39 138.5(12) . . . . ?
C28 N22 C55 C41 -161.8(12) . . . . ?
C32 N8 C18 C11 166.2(10) . . . . ?
C32 N8 C58 C29 -76.5(14) . . . . ?
C34 N2 C7 C9 -74.9(13) . . . . ?
C34 N2 C56 C63 142.6(12) . . . . ?
C36 C1 C4 N1 -1.9(15) . . . . ?
C36 C1 C19 O24 -173.9(11) . . . . ?
C36 C1 C19 O25 4.7(17) . . . . ?
C45 N7 C23 C50 -4(3) . . . . ?
C45 N7A C23A C50 -3(27) . . . . ?
C46 N6 C60 C72 -138(6) . . . . ?
C46 N6 C69 C33 124(6) . . . . ?
C47 C50 C27A C61A -172(15) . . . . ?
C47 C50 C23A N7A -179(13) . . . . ?
C48 N3 C17 C31 -159.0(11) . . . . ?
C48 N3 C26 C59 97.1(13) . . . . ?
C49 N4 C12 C8 70.1(13) . . . . ?
C49 N4 C25 C53 -135.1(12) . . . . ?
C50 C27 C61 C45 -2(3) . . . . ?
C50 C27A C61A C45 -16(28) . . . . ?
C52 C20 C37 N11 -172.9(14) . . . . ?
C52 C20 C38A C14A -171.6(14) . . . . ?
C52 C20 C37A N11A 171.3(13) . . . . ?
C54 C64 C65 N9 173(4) . . . . ?
C54 C64 C13 C16 -174(4) . . . . ?
C55 N22 C24 C39 -94.1(13) . . . . ?
C55 N22 C28 C68 164.2(12) . . . . ?
C56 N2 C7 C9 162.5(10) . . . . ?
C56 N2 C34 C44 -78.9(13) . . . . ?
C58 N8 C18 C11 -71.4(13) . . . . ?
C58 N8 C32 C10 146.4(11) . . . . ?
C60 N6 C46 C67 143(6) . . . . ?
C60 N6 C69 C33 -109(6) . . . . ?
C61 C27 C50 C23 -1(3) . . . . ?
C61 C27 C50 C47 -178.4(15) . . . . ?
C64 C65 N9 C66 0.0 . . . . ?
C65 C64 C13 C16 0.0 . . . . ?
C65 N9 C66 C16 0.0 . . . . ?
C65 N9 C66 O49 175(3) . . . . ?
N9 C66 C16 C13 0.0 . . . . ?
C66 C16 C13 C64 0.0 . . . . ?
C13 C64 C65 N9 0.0 . . . . ?
C69 N6 C46 C67 -86(7) . . . . ?
C69 N6 C60 C72 95(6) . . . . ?
C71 N5 C3 C62 -176(3) . . . . ?
C71 N5 C73 C74 82(3) . . . . ?
C73 N5 C3 C62 53(4) . . . . ?
C73 N5 C71 C70 -95(3) . . . . ?
O49 C66 C16 C13 -174(3) . . . . ?
In2A O2 C8 C12 -149.6(9) . . . . ?
In2A O27 C21 C48 -138.0(11) . . . . ?
C27A C50 C23A N7A 39(22) . . . . ?
C61A C45 N7A C23A -39(20) . . . . ?
N7A C45 C61A C27A 48(19) . . . . ?
C23A C50 C27A C61A -28(24) . . . . ?
C57A C30 C15A C2A -1(3) . . . . ?
C15A C30 C57A N10A 2(3) . . . . ?
C2A C42 N10A C57A -9(3) . . . . ?
N10A C42 C2A C15A 10(3) . . . . ?
C66A N9A C65A C64A 0.0 . . . . ?
N9A C66A C16A C13A 0.0 . . . . ?
N9A C65A C64A C13A 0.0 . . . . ?
N9A C65A C64A C54A 177(5) . . . . ?
C65A C64A C13A C16A 0.0 . . . . ?
C65A C64A C54A O40A 0(8) . . . . ?
C65A C64A C54A O43A 179(7) . . . . ?
C64A C13A C16A C66A 0.0 . . . . ?
C13A C64A C54A O40A 177(5) . . . . ?
C13A C64A C54A O43A -4(10) . . . . ?
C16A C66A N9A C65A 0.0 . . . . ?
C54A C64A C13A C16A -177(4) . . . . ?
O49A C66A N9A C65A 179.0(11) . . . . ?
O49A C66A C16A C13A -179.3(7) . . . . ?
C73A N5 C71A C70A -72(2) . . . . ?
C73A N5 C3A C62A 79(3) . . . . ?
C71A N5 C73A C74A 105(2) . . . . ?
C71A N5 C3A C62A -152(2) . . . . ?
C3A N5 C73A C74A -129(2) . . . . ?
C3A N5 C71A C70A 159(2) . . . . ?
C60A N6 C69A C33A -78.7(15) . . . . ?
C60A N6 C46A C67A 162.1(14) . . . . ?
C69A N6 C60A C72A 84.8(17) . . . . ?
C69A N6 C46A C67A -72.0(17) . . . . ?
C46A N6 C60A C72A -149.1(16) . . . . ?
C46A N6 C69A C33A 156.8(13) . . . . ?
In O27 C21 C48 -32.2(13) . . . . ?
In O28 C31 C17 -35.1(13) . . . . ?
In O36 C59 C26 -52.9(12) . . . . ?
In N3 C17 C31 -39.9(13) . . . . ?
In N3 C26 C59 -27.8(14) . . . . ?
In N3 C48 C21 -42.3(14) . . . . ?
In16 O23 C10 C32 59.0(11) . . . . ?
In16 O32 C29 C58 44.7(15) . . . . ?
In16 N8 C18 C11 52.4(13) . . . . ?
In16 N8 C32 C10 31.1(12) . . . . ?
In16 N8 C58 C29 34.3(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1459 electrons were 
found in a volume of 3478Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
13[CH4O], 6[C6H15NO3] per Asymmetric Unit 
which account for 1452 electrons 
per unit cell.
;
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 -0.141 -0.917 -0.996 3441.6 1459.3 '26 MeOH,12 C6H15NO3'
2 0.304 0.165 0.643 18.3 0.0 ?
3 0.696 0.835 0.357 18.3 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_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 2.513
_oxdiff_exptl_absorpt_empirical_full_min 0.354
