# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_etp5a+c4dincdcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167174'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H70 O10, C6 H8 N2'
_chemical_formula_sum            'C61 H78 N2 O10'
_chemical_formula_weight         999.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C61H78O10N2
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'
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                   13.2049(4)
_cell_length_b                   20.9781(5)
_cell_length_c                   21.1995(6)
_cell_angle_alpha                102.061(2)
_cell_angle_beta                 90.230(3)
_cell_angle_gamma                92.195(2)
_cell_volume                     5738.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    152(3)
_cell_measurement_theta_max      67.8780
_cell_measurement_theta_min      2.0860
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -1 0.0940
0 5 1 0.0909
5 -2 1 0.1807
-5 4 -1 0.1394
-5 1 -1 0.1445
-4 -5 -2 0.1303
0 0 1 0.0375
0 0 -1 0.0375
5 5 2 0.1241
2 1 -5 0.0733
4 -5 -4 0.1384
0 5 -4 0.0921
-1 5 -3 0.1001

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0207 -5.0231 -0.9993 -0.0632 -0.2262 -0.3233
-0.0207 5.0231 0.9993 0.0632 0.2262 0.3233
5.0048 -2.0040 1.0917 0.0958 0.4109 -0.4263
-5.0106 4.0128 -1.0932 -0.0995 -0.3238 0.5494
-5.0018 0.9997 -1.0909 -0.0939 -0.4545 0.3647
-3.9772 -5.0271 -2.0720 -0.1514 -0.6263 -0.0839
-0.0060 0.0012 1.0031 0.0725 0.0084 0.0154
0.0060 -0.0012 -1.0031 -0.0725 -0.0084 -0.0154
4.9781 5.0278 2.0894 0.1553 0.7243 0.0202
2.0293 0.9995 -4.9816 -0.3564 0.1976 -0.1428
4.0428 -5.0241 -3.9391 -0.2649 0.1405 -0.6243
0.0095 5.0169 -4.0163 -0.2992 0.1844 0.2463
-0.9975 5.0174 -3.0306 -0.2306 0.0948 0.3254

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.582
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 104.00   0.50    2.00    --   40.91  47.00 -11.00  156
  2  ω    -22.00  56.00   0.50    2.00    --   40.91 -47.00-160.00  156
  3  ω     82.00 157.00   0.50    8.00    --   96.59  47.00 -11.00  150
  4  ω     34.00 111.00   0.50    8.00    --   96.59 -47.00-160.00  154
  5  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00-150.00  166
  6  ω    -50.00  27.00   0.50    2.00    --  -40.91  25.00  30.00  154
  7  ω   -103.00 -26.00   0.50    2.00    --  -40.91 -47.00-160.00  154
  8  ω    -77.00  14.00   0.50    2.00    --  -40.91 104.00  60.00  182
  9  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00  30.00  166
 10  ω    -55.00  22.00   0.50    2.00    --  -40.91  47.00 -11.00  154
 11  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  80.20   52
 12  ω     16.00  42.00   0.50    2.00    --   40.91  76.00 -13.05   52
 13  ω     29.00 105.00   0.50    2.00    --   40.91  37.00 -60.00  152
 14  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00  60.00  152
 15  ω     15.00  42.00   0.50    2.00    --   40.91  81.00  33.62   54
 16  ω     14.00  97.00   0.50    2.00    --   40.91-138.00 -30.00  166
 17  ω     16.00  42.00   0.50    2.00    --   40.91  79.00 152.41   52
 18  ω     15.00  42.00   0.50    2.00    --   40.91  81.00-114.74   54
 19  ω     16.00  42.00   0.50    2.00    --   40.91  76.00-168.68   52
 20  ω     16.00  42.00   0.50    2.00    --   40.91  76.00 -72.65   52
 21  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  44.67   52
 22  ω     25.00 104.00   0.50    2.00    --   40.91  50.00 150.00  158
 23  ω     15.00  42.00   0.50    2.00    --   40.91  82.00 177.57   54
 24  ω     25.00 104.00   0.50    2.00    --   40.91  50.00  90.00  158
 25  ω     14.00  97.00   0.50    2.00    --   40.91-138.00 -60.00  166
 26  ω     83.00 157.00   0.50    8.00    --   96.59  77.00-120.00  148
 27  ω     33.00 126.00   0.50    8.00    --   96.59-144.00 120.00  186
 28  ω     88.00 157.00   0.50    8.00    --   96.59  25.00  30.00  138
 29  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00  30.00  156
 30  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  60.00  186
 31  ω     83.00 157.00   0.50    8.00    --   96.59  77.00 -60.00  148
 32  ω     32.00 109.00   0.50    8.00    --   96.59-117.00 120.00  154
 33  ω     88.00 157.00   0.50    8.00    --   96.59  25.00 120.00  138
 34  ω     33.00 126.00   0.50    8.00    --   96.59-144.00 -60.00  186
 35  ω     33.00 126.00   0.50    8.00    --   96.59-144.00-120.00  186
 36  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00-150.00  156
 37  ω     33.00 115.00   0.50    8.00    --   96.59 -59.00  30.00  164
 38  ω     83.00 157.00   0.50    8.00    --   96.59  77.00 -90.00  148
 39  ω     88.00 157.00   0.50    8.00    --   96.59  25.00 -60.00  138
 40  ω     73.00 157.00   0.50    8.00    --   96.59  73.00-143.31  168
 41  ω     32.00 122.00   0.50    8.00    --   96.59 -77.00-120.00  180
 42  ω     83.00 157.00   0.50    8.00    --   96.59  17.00  90.00  148
 43  ω     81.00 157.00   0.50    8.00    --   96.59 117.00 -30.00  152
 44  ω     67.00 157.00   0.50    8.00    --   96.59 144.00 -90.00  180
 45  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  30.00  186
 46  ω     32.00 109.00   0.50    8.00    --   96.59-117.00 -90.00  154
 47  ω     31.00 106.00   0.50    8.00    --   96.59 -33.00   0.00  150
 48  ω     33.00 115.00   0.50    8.00    --   96.59 -59.00 120.00  164
 49  ω     67.00 157.00   0.50    8.00    --   96.59 144.00-120.00  180
 50  ω     88.00 157.00   0.50    8.00    --   96.59  25.00-180.00  138
 51  ω     31.00 124.00   0.50    8.00    --   96.59 -86.00  60.00  186
 52  ω     32.00 122.00   0.50    8.00    --   96.59 -77.00 -60.00  180
 53  ω     34.00 110.00   0.50    8.00    --   96.59 -42.00-120.00  152
 54  ω     84.00 157.00   0.50    8.00    --   96.59  96.00-120.00  146
 55  ω     84.00 157.00   0.50    8.00    --   96.59  96.00-180.00  146
 56  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  90.00  186
 57  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00   0.00  166
 58  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 150.00  166
 59  ω    -97.00 -14.00   0.50    2.00    --  -40.91 138.00  90.00  166
 60  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 -90.00  166
 61  ω   -104.00 -25.00   0.50    2.00    --  -40.91 -50.00 -60.00  158
 62  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00  90.00  166
 63  ω    -53.00  23.00   0.50    2.00    --  -40.91  37.00  90.00  152
 64  ω   -109.00 -32.00   0.50    2.00    --  -40.91 -25.00  30.00  154
 65  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00 120.00  152
 66  ω     15.00  42.00   0.50    2.00    --   40.91  77.00 118.39   54
 67  ω     15.00  42.00   0.50    2.00    --   40.91  81.00 134.28   54
 68  ω     16.00  42.00   0.50    2.00    --   40.91  80.00-139.26   52
 69  ω     15.00  42.00   0.50    2.00    --   40.91  81.00  76.85   54
 70  ω     16.00  42.00   0.50    2.00    --   40.91  78.00 -96.89   52
 71  ω     16.00  42.00   0.50    2.00    --   40.91  79.00 -53.73   52
 72  ω     15.00  42.00   0.50    2.00    --   40.91  82.00   2.26   54
 73  ω     16.00  42.00   0.50    2.00    --   40.91  80.00 -61.64   52
 74  ω     75.00 143.00   0.50    8.00    --   96.59  68.00-180.00  136
 75  ω     75.00 157.00   0.50    8.00    --   96.59  69.00  40.32  164
 76  ω     75.00 157.00   0.50    8.00    --   96.59  68.00 120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026621000
_diffrn_orient_matrix_UB_12      -0.0017833000
_diffrn_orient_matrix_UB_13      0.0722668000
_diffrn_orient_matrix_UB_21      0.0976591000
_diffrn_orient_matrix_UB_22      0.0436728000
_diffrn_orient_matrix_UB_23      0.0088710000
_diffrn_orient_matrix_UB_31      -0.0639404000
_diffrn_orient_matrix_UB_32      0.0611370000
_diffrn_orient_matrix_UB_33      0.0148911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15041
_reflns_number_total             21044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21044
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1103
_refine_ls_restrained_S_all      1.295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C122-N4
 1.1 with sigma of 0.02
 C121-N4
 1.4 with sigma of 0.02
 N3-C117
 1.1 with sigma of 0.02
 C118-N3
 1.4 with sigma of 0.02
 C120-C119
 1.5 with sigma of 0.02
 C119-C118
 1.5 with sigma of 0.02
 C121-C120
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C118, C119, C120, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C118, N3, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C122, N4, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C1(H1A,H1B), C45(H45A,H45B), C23(H23A,H23B), C34(H34A,H34B),
 C41(H41A,H41B), C54(H54A,H54B), C30(H30A,H30B), C19(H19A,H19B), C10(H10A,H10B),
  C8(H8A,H8B), C52(H52A,H52B), C106(H10C,H10D), C84(H84A,H84B), C95(H95A,H95B),
 C43(H43A,H43B), C113(H11D,H11E), C21(H21A,H21B), C73(H73A,H73B), C82(H82A,
 H82B), C80(H80A,H80B), C69(H69A,H69B), C93(H93A,H93B), C102(H10E,H10F),
 C57(H57A,H57B), C62(H62A,H62B), C104(H10G,H10H), C60(H60A,H60B), C91(H91A,
 H91B), C115(H11I,H11J), C32(H32A,H32B), C59(H59A,H59B), C71(H71A,H71B),
 C58(H58A,H58B), C121(H12C,H12D), C118(H11N,H11O), C119(H11P,H11Q), C120(H12E,
 H12F)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C3(H3), C17(H17), C39(H39), C47(H47), C14(H14), C6(H6), C50(H50),
 C25(H25), C36(H36), C67(H67), C111(H111), C78(H78), C89(H89), C100(H100),
 C86(H86), C75(H75), C97(H97), C64(H64), C108(H108)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C55(H55A,H55B,H55C), C83(H83A,H83B,
 H83C), C81(H81A,H81B,H81C), C94(H94A,H94B,H94C), C22(H22A,H22B,H22C), C53(H53A,
 H53B,H53C), C44(H44A,H44B,H44C), C114(H11F,H11G,H11H), C9(H9A,H9B,H9C),
 C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C70(H70A,H70B,H70C), C105(H10I,H10J,
 H10K), C103(H10L,H10M,H10N), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C),
 C92(H92A,H92B,H92C), C116(H11K,H11L,H11M)
;
_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
O10 O 0.90418(17) 0.18781(11) 0.40003(12) 0.0561(6) Uani 1 1 d . . . . .
O4 O 0.81962(18) -0.18199(11) 0.31152(12) 0.0583(6) Uani 1 1 d . . . . .
O9 O 0.48901(17) 0.14078(11) 0.39534(12) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.75418(19) 0.00094(11) 0.49629(12) 0.0602(6) Uani 1 1 d . . . . .
O1 O 0.44879(17) -0.10289(11) 0.32124(12) 0.0567(6) Uani 1 1 d . . . . .
O6 O 0.98839(17) -0.14713(11) 0.10923(12) 0.0582(6) Uani 1 1 d . . . . .
O8 O 1.04448(18) 0.09684(11) 0.17409(12) 0.0604(6) Uani 1 1 d . . . . .
O3 O 0.58118(18) -0.19795(12) 0.09288(12) 0.0594(6) Uani 1 1 d . . . . .
O7 O 0.6730(2) 0.21213(13) 0.19799(12) 0.0662(7) Uani 1 1 d . . . . .
O19 O 1.4146(2) 0.38970(12) 0.05141(13) 0.0693(7) Uani 1 1 d . . . . .
O16 O 1.34987(19) 0.72483(12) 0.34939(13) 0.0658(7) Uani 1 1 d . . . . .
O5 O 0.7308(2) 0.01438(13) 0.01567(13) 0.0694(7) Uani 1 1 d . . . . .
O11 O 1.1584(2) 0.26769(12) 0.16846(13) 0.0720(8) Uani 1 1 d . . . . .
O13 O 0.8875(2) 0.41358(12) 0.27947(14) 0.0713(7) Uani 1 1 d . . . . .
O14 O 1.0969(2) 0.60788(12) 0.45447(14) 0.0730(8) Uani 1 1 d . . . . .
O17 O 1.2989(2) 0.62893(13) 0.09596(14) 0.0743(8) Uani 1 1 d . . . . .
O15 O 0.9879(2) 0.63343(14) 0.22479(15) 0.0763(8) Uani 1 1 d . . . . .
O12 O 1.1902(3) 0.37032(15) 0.43149(14) 0.0825(8) Uani 1 1 d . . . . .
O18 O 1.6097(2) 0.55790(14) 0.24007(15) 0.0810(8) Uani 1 1 d . . . . .
C46 C 0.7444(2) 0.19795(13) 0.35417(15) 0.0460(7) Uani 1 1 d . . . . .
O20 O 1.4987(3) 0.34974(19) 0.29552(17) 0.0942(10) Uani 1 1 d . . . . .
C5 C 0.6047(2) -0.11444(13) 0.37051(15) 0.0459(7) Uani 1 1 d . . . . .
C49 C 0.6494(2) 0.12764(13) 0.43835(14) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.9373(3) -0.01384(15) 0.29122(17) 0.0690(9) Uani 1 1 d . . . . .
C2 C 0.5996(2) 0.01380(13) 0.44462(15) 0.0467(7) Uani 1 1 d . . . . .
C48 C 0.5921(2) 0.15231(14) 0.39394(15) 0.0474(7) Uani 1 1 d . . . . .
C35 C 0.8887(3) 0.11392(14) 0.12757(16) 0.0492(8) Uani 1 1 d . . . . .
C13 C 0.6573(2) -0.18577(13) 0.26373(16) 0.0463(7) Uani 1 1 d . . . . .
C7 C 0.6787(2) -0.02606(14) 0.45239(15) 0.0469(7) Uani 1 1 d . . . . .
C15 C 0.6381(2) -0.19403(14) 0.14831(16) 0.0493(8) Uani 1 1 d . . . . .
C16 C 0.7439(3) -0.19477(14) 0.14077(16) 0.0520(8) Uani 1 1 d . . . . .
C38 C 0.8270(2) 0.19221(13) 0.24466(15) 0.0466(7) Uani 1 1 d . . . . .
C4 C 0.5234(2) -0.07550(14) 0.36413(15) 0.0467(7) Uani 1 1 d . . . . .
C24 C 0.8283(3) -0.12903(15) 0.06810(15) 0.0523(8) Uani 1 1 d . . . . .
C40 C 0.9518(2) 0.12493(14) 0.18199(16) 0.0487(7) Uani 1 1 d . . . . .
C29 C 0.9258(3) -0.10467(15) 0.08804(15) 0.0505(8) Uani 1 1 d . . . . .
C28 C 0.9545(2) -0.04041(15) 0.08566(15) 0.0496(8) Uani 1 1 d . . . . .
H28 H 1.020373 -0.023909 0.100209 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7639(3) 0.18155(15) 0.19020(16) 0.0526(8) Uani 1 1 d . . . . .
C27 C 0.8892(3) -0.00012(15) 0.06261(15) 0.0498(8) Uani 1 1 d . . . . .
C3 C 0.5224(2) -0.01182(14) 0.40165(15) 0.0470(7) Uani 1 1 d . . . . .
H3 H 0.466827 0.014422 0.397289 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8041(3) -0.19112(14) 0.19571(16) 0.0521(8) Uani 1 1 d . . . . .
H17 H 0.875698 -0.191931 0.191414 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7998(2) 0.17494(14) 0.39925(15) 0.0461(7) Uani 1 1 d . . . . .
C39 C 0.9210(2) 0.16427(14) 0.23981(16) 0.0483(7) Uani 1 1 d . . . . .
H39 H 0.965072 0.171964 0.276357 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5568(3) 0.01574(17) 0.21299(18) 0.0762(9) Uani 1 1 d . . . . .
C18 C 0.7628(2) -0.18637(14) 0.25615(16) 0.0499(8) Uani 1 1 d . . . . .
C12 C 0.6095(2) -0.18316(14) 0.32975(16) 0.0480(7) Uani 1 1 d . . . . .
H12A H 0.539974 -0.202909 0.323444 0.058 Uiso 1 1 calc R U . . .
H12B H 0.649172 -0.209814 0.353586 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6399(3) 0.18669(14) 0.35186(16) 0.0490(7) Uani 1 1 d . . . . .
H47 H 0.600491 0.202552 0.321292 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7934(3) -0.02615(16) 0.03990(16) 0.0545(8) Uani 1 1 d . . . . .
C14 C 0.5978(3) -0.18964(14) 0.20942(16) 0.0508(8) Uani 1 1 d . . . . .
H14 H 0.526283 -0.189289 0.213953 0.061 Uiso 1 1 calc R U . . .
C107 C 1.5097(3) 0.41844(16) 0.14835(19) 0.0609(9) Uani 1 1 d . . . . .
C6 C 0.6807(2) -0.08981(14) 0.41517(15) 0.0475(7) Uani 1 1 d . . . . .
H6 H 0.735134 -0.116518 0.420730 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5998(2) 0.08457(13) 0.48024(15) 0.0462(7) Uani 1 1 d . . . . .
H1A H 0.637724 0.089934 0.521516 0.055 Uiso 1 1 calc R U . . .
H1B H 0.529373 0.097643 0.490016 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7533(2) 0.13985(13) 0.44121(15) 0.0460(7) Uani 1 1 d . . . . .
H50 H 0.793069 0.124317 0.471825 0.055 Uiso 1 1 calc R U . . .
C88 C 1.2522(3) 0.69687(15) 0.2531(2) 0.0592(9) Uani 1 1 d . . . . .
C25 C 0.7646(3) -0.08988(16) 0.04351(16) 0.0536(8) Uani 1 1 d . . . . .
H25 H 0.699089 -0.106698 0.028505 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7954(3) 0.23535(13) 0.30735(15) 0.0504(8) Uani 1 1 d . . . . .
H45A H 0.748017 0.267508 0.297519 0.060 Uiso 1 1 calc R U . . .
H45B H 0.856053 0.259841 0.328790 0.060 Uiso 1 1 calc R U . . .
C112 C 1.4347(3) 0.37803(16) 0.11190(19) 0.0635(10) Uani 1 1 d . . . . .
C85 C 1.0812(3) 0.66566(15) 0.32103(19) 0.0602(9) Uani 1 1 d . . . . .
C63 C 1.2582(3) 0.29341(16) 0.26401(19) 0.0625(10) Uani 1 1 d . . . . .
C74 C 0.9944(3) 0.44499(15) 0.37035(18) 0.0580(9) Uani 1 1 d . . . . .
C77 C 0.9892(3) 0.57732(16) 0.3633(2) 0.0602(9) Uani 1 1 d . . . . .
C79 C 0.9385(3) 0.46330(17) 0.32284(19) 0.0608(9) Uani 1 1 d . . . . .
C23 C 0.7923(3) -0.19630(15) 0.07572(17) 0.0557(8) Uani 1 1 d . . . . .
H23A H 0.850610 -0.225171 0.070992 0.067 Uiso 1 1 calc R U . . .
H23B H 0.742474 -0.214746 0.041087 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7952(3) 0.14259(15) 0.13248(16) 0.0520(8) Uani 1 1 d . . . . .
H36 H 0.751493 0.135506 0.095743 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9198(3) 0.07017(15) 0.06476(16) 0.0528(8) Uani 1 1 d . . . . .
H34A H 0.887504 0.084507 0.028123 0.063 Uiso 1 1 calc R U . . .
H34B H 0.994157 0.074317 0.060116 0.063 Uiso 1 1 calc R U . . .
C98 C 1.5347(3) 0.57822(17) 0.2051(2) 0.0633(10) Uani 1 1 d . . . . .
C66 C 1.0915(3) 0.34384(15) 0.33641(18) 0.0595(9) Uani 1 1 d . . . . .
C99 C 1.5083(3) 0.53677(16) 0.1458(2) 0.0626(10) Uani 1 1 d . . . . .
C87 C 1.2573(3) 0.70384(15) 0.31973(19) 0.0589(9) Uani 1 1 d . . . . .
C67 C 1.0803(3) 0.31847(15) 0.27071(17) 0.0612(9) Uani 1 1 d . . . . .
H67 H 1.016056 0.318338 0.250332 0.073 Uiso 1 1 calc R U . . .
C90 C 1.0760(3) 0.65751(16) 0.2545(2) 0.0602(9) Uani 1 1 d . . . . .
C76 C 1.0447(3) 0.55851(16) 0.41151(19) 0.0615(10) Uani 1 1 d . . . . .
C96 C 1.4034(3) 0.65122(15) 0.18952(18) 0.0590(9) Uani 1 1 d . . . . .
C109 C 1.4796(3) 0.35991(19) 0.2354(2) 0.0701(10) Uani 1 1 d . . . . .
C101 C 1.3779(3) 0.61025(18) 0.13044(19) 0.0637(10) Uani 1 1 d . . . . .
C110 C 1.4056(3) 0.32018(17) 0.1980(2) 0.0685(10) Uani 1 1 d . . . . .
C41 C 1.1169(3) 0.11173(18) 0.2257(2) 0.0665(10) Uani 1 1 d . . . . .
H41A H 1.091693 0.095231 0.263477 0.080 Uiso 1 1 calc R U . . .
H41B H 1.129701 0.159493 0.238863 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4265(3) 0.17219(18) 0.3573(2) 0.0626(9) Uani 1 1 d . . . . .
H54A H 0.438062 0.155273 0.310754 0.075 Uiso 1 1 calc R U . . .
H54B H 0.441379 0.219869 0.367215 0.075 Uiso 1 1 calc R U . . .
C65 C 1.1843(3) 0.34410(17) 0.36596(19) 0.0662(10) Uani 1 1 d . . . . .
C30 C 1.0935(3) -0.12946(18) 0.11654(19) 0.0598(9) Uani 1 1 d . . . . .
H30A H 1.105107 -0.092202 0.153409 0.072 Uiso 1 1 calc R U . . .
H30B H 1.119650 -0.116785 0.077031 0.072 Uiso 1 1 calc R U . . .
C111 C 1.3831(3) 0.32857(16) 0.1369(2) 0.0646(10) Uani 1 1 d . . . . .
H111 H 1.332835 0.301076 0.111460 0.077 Uiso 1 1 calc R U . . .
C78 C 0.9363(3) 0.52991(17) 0.31894(19) 0.0616(9) Uani 1 1 d . . . . .
H78 H 0.898109 0.542079 0.285558 0.074 Uiso 1 1 calc R U . . .
C68 C 1.1634(3) 0.29306(16) 0.23434(19) 0.0663(10) Uani 1 1 d . . . . .
C89 C 1.1625(3) 0.67460(16) 0.2208(2) 0.0626(9) Uani 1 1 d . . . . .
H89 H 1.158415 0.670647 0.175347 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9260(3) -0.19081(16) 0.30518(18) 0.0575(8) Uani 1 1 d . . . . .
H19A H 0.956714 -0.159689 0.280802 0.069 Uiso 1 1 calc R U . . .
H19B H 0.938784 -0.235686 0.281639 0.069 Uiso 1 1 calc R U . . .
C100 C 1.4308(3) 0.55268(17) 0.10952(19) 0.0650(10) Uani 1 1 d . . . . .
H100 H 1.412459 0.524469 0.069620 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3565(3) -0.06914(18) 0.32277(19) 0.0613(9) Uani 1 1 d . . . . .
H10A H 0.369153 -0.026459 0.310680 0.074 Uiso 1 1 calc R U . . .
H10B H 0.327832 -0.061420 0.366667 0.074 Uiso 1 1 calc R U . . .
C86 C 1.1723(3) 0.68930(15) 0.3533(2) 0.0603(9) Uani 1 1 d . . . . .
H86 H 1.175917 0.695488 0.398938 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8263(3) -0.0395(2) 0.5131(2) 0.0713(11) Uani 1 1 d . . . . .
H8A H 0.867483 -0.057626 0.475159 0.086 Uiso 1 1 calc R U . . .
H8B H 0.792472 -0.076182 0.528592 0.086 Uiso 1 1 calc R U . . .
C75 C 1.0476(3) 0.49311(16) 0.41586(18) 0.0621(9) Uani 1 1 d . . . . .
H75 H 1.085429 0.481154 0.449497 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9602(3) 0.1818(2) 0.4550(2) 0.0665(10) Uani 1 1 d . . . . .
H52A H 0.960718 0.135475 0.458587 0.080 Uiso 1 1 calc R U . . .
H52B H 0.929667 0.207232 0.494447 0.080 Uiso 1 1 calc R U . . .
C106 C 1.5616(3) 0.47311(16) 0.1230(2) 0.0678(10) Uani 1 1 d . . . . .
H10C H 1.561182 0.461933 0.075224 0.081 Uiso 1 1 calc R U . . .
H10D H 1.633025 0.478571 0.138084 0.081 Uiso 1 1 calc R U . . .
C97 C 1.4808(3) 0.63480(16) 0.2258(2) 0.0633(10) Uani 1 1 d . . . . .
H97 H 1.498115 0.662627 0.266077 0.076 Uiso 1 1 calc R U . . .
C84 C 0.9905(3) 0.64815(17) 0.3588(2) 0.0628(9) Uani 1 1 d . . . . .
H84A H 0.992982 0.675876 0.402787 0.075 Uiso 1 1 calc R U . . .
H84B H 0.927312 0.656948 0.337381 0.075 Uiso 1 1 calc R U . . .
C95 C 1.3436(3) 0.71161(17) 0.21498(19) 0.0625(9) Uani 1 1 d . . . . .
H95A H 1.388459 0.744883 0.242879 0.075 Uiso 1 1 calc R U . . .
H95B H 1.320903 0.730063 0.178231 0.075 Uiso 1 1 calc R U . . .
C64 C 1.2674(3) 0.31830(17) 0.3294(2) 0.0693(10) Uani 1 1 d . . . . .
H64 H 1.331231 0.318026 0.350163 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6109(3) 0.21215(19) 0.1423(2) 0.0682(10) Uani 1 1 d . . . . .
H43A H 0.654877 0.213224 0.104753 0.082 Uiso 1 1 calc R U . . .
H43B H 0.570782 0.251877 0.150053 0.082 Uiso 1 1 calc R U . . .
C113 C 1.3407(3) 0.34835(18) 0.0113(2) 0.0694(10) Uani 1 1 d . . . . .
H11D H 1.272452 0.354939 0.030210 0.083 Uiso 1 1 calc R U . . .
H11E H 1.356786 0.301989 0.007352 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4761(3) -0.2131(2) 0.0960(2) 0.0694(10) Uani 1 1 d . . . . .
H21A H 0.441771 -0.175451 0.121899 0.083 Uiso 1 1 calc R U . . .
H21B H 0.465322 -0.250848 0.116915 0.083 Uiso 1 1 calc R U . . .
C108 C 1.5317(3) 0.4082(2) 0.2091(2) 0.0731(11) Uani 1 1 d . . . . .
H108 H 1.583728 0.434474 0.234132 0.088 Uiso 1 1 calc R U . . .
C73 C 1.0022(3) 0.37386(16) 0.37434(18) 0.0610(9) Uani 1 1 d . . . . .
H73A H 1.009979 0.370693 0.420037 0.073 Uiso 1 1 calc R U . . .
H73B H 0.939002 0.349362 0.357100 0.073 Uiso 1 1 calc R U . . .
C82 C 1.1643(3) 0.59039(19) 0.4997(2) 0.0740(11) Uani 1 1 d . . . . .
H82A H 1.218395 0.563434 0.477168 0.089 Uiso 1 1 calc R U . . .
H82B H 1.127351 0.565173 0.527588 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9712(3) -0.1791(2) 0.3714(2) 0.0707(11) Uani 1 1 d . . . . .
H20A H 1.043951 -0.186727 0.368490 0.106 Uiso 1 1 calc R U . . .
H20B H 0.938419 -0.209036 0.395631 0.106 Uiso 1 1 calc R U . . .
H20C H 0.960867 -0.134003 0.393532 0.106 Uiso 1 1 calc R U . . .
C80 C 0.8363(3) 0.4289(2) 0.2261(2) 0.0739(11) Uani 1 1 d . . . . .
H80A H 0.883627 0.451471 0.201132 0.089 Uiso 1 1 calc R U . . .
H80B H 0.780162 0.458055 0.241171 0.089 Uiso 1 1 calc R U . . .
C69 C 1.0614(4) 0.2687(2) 0.1375(2) 0.0755(12) Uani 1 1 d . . . . .
H69A H 1.041209 0.314238 0.140714 0.091 Uiso 1 1 calc R U . . .
H69B H 1.008930 0.245473 0.158414 0.091 Uiso 1 1 calc R U . . .
C93 C 1.3585(3) 0.7269(2) 0.4172(2) 0.0749(11) Uani 1 1 d . . . . .
H93A H 1.339285 0.683597 0.426147 0.090 Uiso 1 1 calc R U . . .
H93B H 1.311989 0.759099 0.441078 0.090 Uiso 1 1 calc R U . . .
C102 C 1.2751(4) 0.5921(3) 0.0340(2) 0.0908(14) Uani 1 1 d . . . . .
H10E H 1.257130 0.546514 0.036591 0.109 Uiso 1 1 calc R U . . .
H10F H 1.334801 0.591923 0.005900 0.109 Uiso 1 1 calc R U . . .
C57 C 0.6460(3) -0.0108(3) 0.1843(3) 0.0856(13) Uani 1 1 d . . . . .
H57A H 0.654161 0.003795 0.143070 0.103 Uiso 1 1 calc R U . . .
H57B H 0.634968 -0.058816 0.173415 0.103 Uiso 1 1 calc R U . . .
C31 C 1.1461(3) -0.1888(2) 0.1284(3) 0.0807(12) Uani 1 1 d . . . . .
H31A H 1.124994 -0.226913 0.095192 0.121 Uiso 1 1 calc R U . . .
H31B H 1.127616 -0.196496 0.171010 0.121 Uiso 1 1 calc R U . . .
H31C H 1.219615 -0.181253 0.126801 0.121 Uiso 1 1 calc R U . . .
C62 C 1.3493(4) 0.26696(18) 0.2249(2) 0.0751(12) Uani 1 1 d . . . . .
H62A H 1.326371 0.231202 0.188839 0.090 Uiso 1 1 calc R U . . .
H62B H 1.395987 0.248764 0.252631 0.090 Uiso 1 1 calc R U . . .
C55 C 0.3185(3) 0.1571(2) 0.3743(3) 0.0835(13) Uani 1 1 d . . . . .
H55A H 0.272138 0.179732 0.351049 0.125 Uiso 1 1 calc R U . . .
H55B H 0.309410 0.171894 0.420852 0.125 Uiso 1 1 calc R U . . .
H55C H 0.303935 0.109979 0.362064 0.125 Uiso 1 1 calc R U . . .
C83 C 1.2094(4) 0.6540(2) 0.5399(2) 0.0836(13) Uani 1 1 d . . . . .
H83A H 1.255317 0.674705 0.513216 0.125 Uiso 1 1 calc R U . . .
H83B H 1.247099 0.644914 0.576699 0.125 Uiso 1 1 calc R U . . .
H83C H 1.154783 0.683402 0.555557 0.125 Uiso 1 1 calc R U . . .
C81 C 0.7951(4) 0.3655(2) 0.1844(2) 0.0839(13) Uani 1 1 d . . . . .
H81A H 0.758659 0.374759 0.147116 0.126 Uiso 1 1 calc R U . . .
H81B H 0.748628 0.343496 0.209615 0.126 Uiso 1 1 calc R U . . .
H81C H 0.851307 0.337263 0.169328 0.126 Uiso 1 1 calc R U . . .
C104 C 1.6478(4) 0.5982(2) 0.2982(3) 0.0874(14) Uani 1 1 d . . . . .
H10G H 1.686509 0.571458 0.322499 0.105 Uiso 1 1 calc R U . . .
H10H H 1.590382 0.616158 0.325171 0.105 Uiso 1 1 calc R U . . .
C94 C 1.4657(3) 0.7457(2) 0.4392(2) 0.0780(12) Uani 1 1 d . . . . .
H94A H 1.511102 0.712899 0.416574 0.117 Uiso 1 1 calc R U . . .
H94B H 1.471271 0.748183 0.485814 0.117 Uiso 1 1 calc R U . . .
H94C H 1.484604 0.788301 0.429735 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4335(3) -0.2291(3) 0.0290(2) 0.0852(13) Uani 1 1 d . . . . .
H22A H 0.468630 -0.266008 0.003584 0.128 Uiso 1 1 calc R U . . .
H22B H 0.442699 -0.191151 0.009175 0.128 Uiso 1 1 calc R U . . .
H22C H 0.361017 -0.240745 0.030373 0.128 Uiso 1 1 calc R U . . .
C60 C 0.8494(4) 0.0130(3) 0.3210(3) 0.0967(15) Uani 1 1 d . . . . .
H60A H 0.862235 0.060757 0.333789 0.116 Uiso 1 1 calc R U . . .
H60B H 0.840802 -0.003366 0.361328 0.116 Uiso 1 1 calc R U . . .
C53 C 1.0666(3) 0.2075(3) 0.4471(3) 0.0899(14) Uani 1 1 d . . . . .
H53A H 1.097968 0.179670 0.410026 0.135 Uiso 1 1 calc R U . . .
H53B H 1.106505 0.207475 0.486209 0.135 Uiso 1 1 calc R U . . .
H53C H 1.064558 0.252152 0.440058 0.135 Uiso 1 1 calc R U . . .
C91 C 0.9796(4) 0.6217(3) 0.1559(3) 0.0959(15) Uani 1 1 d . . . . .
H91A H 0.992254 0.663218 0.141569 0.115 Uiso 1 1 calc R U . . .
H91B H 1.032094 0.591265 0.136753 0.115 Uiso 1 1 calc R U . . .
C44 C 0.5411(4) 0.1535(2) 0.1273(2) 0.0818(12) Uani 1 1 d . . . . .
H44A H 0.496819 0.156390 0.090901 0.123 Uiso 1 1 calc R U . . .
H44B H 0.499829 0.151167 0.165120 0.123 Uiso 1 1 calc R U . . .
H44C H 0.580765 0.114245 0.116019 0.123 Uiso 1 1 calc R U . . .
C114 C 1.3433(4) 0.3663(2) -0.0538(2) 0.0925(14) Uani 1 1 d . . . . .
H11F H 1.296290 0.337051 -0.083372 0.139 Uiso 1 1 calc R U . . .
H11G H 1.412142 0.361959 -0.070896 0.139 Uiso 1 1 calc R U . . .
H11H H 1.323209 0.411426 -0.049654 0.139 Uiso 1 1 calc R U . . .
C61 C 1.0097(4) -0.0352(2) 0.2670(3) 0.0900(14) Uani 1 1 d . . . . .
C9 C 0.8934(4) 0.0008(3) 0.5660(3) 0.0971(17) Uani 1 1 d . . . . .
H9A H 0.928104 0.036226 0.549846 0.146 Uiso 1 1 calc R U . . .
H9B H 0.943745 -0.026978 0.579420 0.146 Uiso 1 1 calc R U . . .
H9C H 0.851770 0.019327 0.603018 0.146 Uiso 1 1 calc R U . . .
C11 C 0.2842(3) -0.1112(2) 0.2755(3) 0.0927(16) Uani 1 1 d . . . . .
H11A H 0.313978 -0.119210 0.232397 0.139 Uiso 1 1 calc R U . . .
H11B H 0.220425 -0.088976 0.274615 0.139 Uiso 1 1 calc R U . . .
H11C H 0.271020 -0.152857 0.288516 0.139 Uiso 1 1 calc R U . . .
C42 C 1.2119(3) 0.0790(3) 0.2011(3) 0.1041(18) Uani 1 1 d . . . . .
H42A H 1.236171 0.095966 0.163960 0.156 Uiso 1 1 calc R U . . .
H42B H 1.197978 0.031825 0.187994 0.156 Uiso 1 1 calc R U . . .
H42C H 1.263927 0.087696 0.235290 0.156 Uiso 1 1 calc R U . . .
C70 C 1.0722(4) 0.2355(3) 0.0684(2) 0.1045(18) Uani 1 1 d . . . . .
H70A H 1.007627 0.235871 0.045545 0.157 Uiso 1 1 calc R U . . .
H70B H 1.091077 0.190372 0.065925 0.157 Uiso 1 1 calc R U . . .
H70C H 1.124917 0.258648 0.048499 0.157 Uiso 1 1 calc R U . . .
C115 C 1.5709(5) 0.3949(4) 0.3379(3) 0.125(2) Uani 1 1 d . . . . .
H11I H 1.640950 0.386803 0.322731 0.150 Uiso 1 1 calc R U . . .
H11J H 1.556087 0.440579 0.336730 0.150 Uiso 1 1 calc R U . . .
C32 C 0.6550(5) -0.0118(3) -0.0276(3) 0.117(2) Uani 1 1 d . . . . .
H32A H 0.598757 -0.029662 -0.004886 0.141 Uiso 1 1 calc R U . . .
H32B H 0.681166 -0.047834 -0.060500 0.141 Uiso 1 1 calc R U . . .
C59 C 0.7501(5) 0.0015(3) 0.2853(3) 0.127(2) Uani 1 1 d . . . . .
H59A H 0.722442 -0.042069 0.288971 0.152 Uiso 1 1 calc R U . . .
H59B H 0.702959 0.033935 0.308002 0.152 Uiso 1 1 calc R U . . .
C71 C 1.2818(5) 0.3739(4) 0.4647(3) 0.118(2) Uani 1 1 d . . . . .
H71A H 1.332315 0.400909 0.446394 0.141 Uiso 1 1 calc R U . . .
H71B H 1.308165 0.329735 0.460795 0.141 Uiso 1 1 calc R U . . .
C56 C 0.4854(4) 0.0380(3) 0.2367(3) 0.1025(17) Uani 1 1 d . . . . .
C105 C 1.7142(4) 0.6524(2) 0.2859(4) 0.115(2) Uani 1 1 d . . . . .
H10I H 1.771127 0.634780 0.259199 0.173 Uiso 1 1 calc R U . . .
H10J H 1.740099 0.678504 0.327063 0.173 Uiso 1 1 calc R U . . .
H10K H 1.675418 0.679967 0.263416 0.173 Uiso 1 1 calc R U . . .
C58 C 0.7478(5) 0.0042(4) 0.2218(3) 0.132(3) Uani 1 1 d . . . . .
H58A H 0.797439 -0.026607 0.199381 0.158 Uiso 1 1 calc R U . . .
H58B H 0.772148 0.048553 0.218274 0.158 Uiso 1 1 calc R U . . .
C103 C 1.1891(5) 0.6206(4) 0.0064(3) 0.115(2) Uani 1 1 d . . . . .
H10L H 1.166535 0.591392 -0.033992 0.173 Uiso 1 1 calc R U . . .
H10M H 1.210545 0.663124 -0.002291 0.173 Uiso 1 1 calc R U . . .
H10N H 1.133138 0.626037 0.037010 0.173 Uiso 1 1 calc R U . . .
C33 C 0.6173(5) 0.0397(3) -0.0593(3) 0.129(3) Uani 1 1 d . . . . .
H33A H 0.670320 0.052749 -0.086778 0.194 Uiso 1 1 calc R U . . .
H33B H 0.599362 0.077592 -0.026302 0.194 Uiso 1 1 calc R U . . .
H33C H 0.557245 0.022712 -0.085728 0.194 Uiso 1 1 calc R U . . .
C72 C 1.2637(6) 0.4047(5) 0.5359(3) 0.162(4) Uani 1 1 d . . . . .
H72A H 1.223653 0.443531 0.538701 0.243 Uiso 1 1 calc R U . . .
H72B H 1.328985 0.417057 0.558049 0.243 Uiso 1 1 calc R U . . .
H72C H 1.226876 0.373062 0.556282 0.243 Uiso 1 1 calc R U . . .
C92 C 0.8850(6) 0.5955(6) 0.1337(4) 0.175(4) Uani 1 1 d . . . . .
H92A H 0.889162 0.574078 0.088084 0.262 Uiso 1 1 calc R U . . .
H92B H 0.836574 0.630358 0.138534 0.262 Uiso 1 1 calc R U . . .
H92C H 0.862306 0.563385 0.158782 0.262 Uiso 1 1 calc R U . . .
C116 C 1.5613(7) 0.3847(6) 0.4034(4) 0.177(4) Uani 1 1 d . . . . .
H11K H 1.580172 0.340232 0.404700 0.266 Uiso 1 1 calc R U . . .
H11L H 1.491002 0.390755 0.417344 0.266 Uiso 1 1 calc R U . . .
H11M H 1.606202 0.416103 0.432302 0.266 Uiso 1 1 calc R U . . .
N4 N 1.1162(6) 0.4532(3) 0.1226(5) 0.175(3) Uani 1 1 d D . . . .
C117 C 1.4307(10) 0.5595(7) 0.4080(7) 0.208(5) Uani 1 1 d D . . . .
N3 N 1.3764(6) 0.5339(4) 0.3701(5) 0.169(3) Uani 1 1 d D . . . .
C121 C 1.1946(10) 0.4818(8) 0.1643(7) 0.268(8) Uani 1 1 d D . . . .
H12C H 1.197171 0.528871 0.163566 0.322 Uiso 1 1 calc R U . . .
H12D H 1.258199 0.464077 0.144582 0.322 Uiso 1 1 calc R U . . .
C118 C 1.3004(13) 0.4974(9) 0.3318(8) 0.319(11) Uani 1 1 d D . . . .
H11N H 1.236478 0.502985 0.356251 0.383 Uiso 1 1 calc R U . . .
H11O H 1.316751 0.450881 0.325612 0.383 Uiso 1 1 calc R U . . .
C122 C 1.0664(11) 0.4295(7) 0.0796(8) 0.242(6) Uani 1 1 d D . . . .
C119 C 1.2822(8) 0.5108(4) 0.2714(6) 0.196(4) Uani 1 1 d D . . . .
H11P H 1.345578 0.502624 0.246699 0.236 Uiso 1 1 calc R U . . .
H11Q H 1.271641 0.558193 0.278039 0.236 Uiso 1 1 calc R U . . .
C120 C 1.1994(8) 0.4777(4) 0.2292(6) 0.199(4) Uani 1 1 d D . . . .
H12E H 1.200246 0.430801 0.230389 0.239 Uiso 1 1 calc R U . . .
H12F H 1.135192 0.494068 0.249074 0.239 Uiso 1 1 calc R U . . .


_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
O10 C51 1.394(4) . ?
O10 C52 1.408(5) . ?
O4 C18 1.375(4) . ?
O4 C19 1.427(4) . ?
O9 C48 1.375(4) . ?
O9 C54 1.424(5) . ?
O2 C7 1.381(4) . ?
O2 C8 1.392(5) . ?
O1 C4 1.364(4) . ?
O1 C10 1.430(4) . ?
O6 C29 1.378(4) . ?
O6 C30 1.422(4) . ?
O8 C40 1.375(4) . ?
O8 C41 1.427(5) . ?
O3 C15 1.378(4) . ?
O3 C21 1.416(4) . ?
O7 C37 1.377(4) . ?
O7 C43 1.435(5) . ?
O19 C112 1.381(5) . ?
O19 C113 1.431(4) . ?
O16 C87 1.386(5) . ?
O16 C93 1.433(5) . ?
O5 C26 1.379(4) . ?
O5 C32 1.373(6) . ?
O11 C68 1.387(5) . ?
O11 C69 1.440(6) . ?
O13 C79 1.388(4) . ?
O13 C80 1.415(5) . ?
O14 C76 1.387(4) . ?
O14 C82 1.418(5) . ?
O17 C101 1.386(5) . ?
O17 C102 1.404(5) . ?
O15 C90 1.351(5) . ?
O15 C91 1.433(6) . ?
O12 C65 1.384(5) . ?
O12 C71 1.389(7) . ?
O18 C98 1.367(5) . ?
O18 C104 1.419(5) . ?
C46 C51 1.377(5) . ?
C46 C47 1.390(5) . ?
C46 C45 1.531(4) . ?
O20 C109 1.360(5) . ?
O20 C115 1.477(7) . ?
C5 C4 1.396(5) . ?
C5 C12 1.522(4) . ?
C5 C6 1.385(5) . ?
C49 C48 1.398(5) . ?
C49 C1 1.526(4) . ?
C49 C50 1.384(5) . ?
N2 C60 1.404(6) . ?
N2 C61 1.148(6) . ?
C2 C7 1.393(5) . ?
C2 C3 1.380(5) . ?
C2 C1 1.518(4) . ?
C48 C47 1.397(4) . ?
C35 C40 1.394(5) . ?
C35 C36 1.390(5) . ?
C35 C34 1.518(4) . ?
C13 C18 1.404(5) . ?
C13 C12 1.529(4) . ?
C13 C14 1.377(5) . ?
C7 C6 1.405(4) . ?
C15 C16 1.408(5) . ?
C15 C14 1.389(5) . ?
C16 C17 1.395(5) . ?
C16 C23 1.517(5) . ?
C38 C37 1.396(5) . ?
C38 C39 1.387(5) . ?
C38 C45 1.513(4) . ?
C4 C3 1.405(4) . ?
C24 C29 1.397(5) . ?
C24 C25 1.372(5) . ?
C24 C23 1.513(5) . ?
C40 C39 1.399(4) . ?
C29 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(5) . ?
C37 C36 1.395(4) . ?
C27 C26 1.401(5) . ?
C27 C34 1.505(4) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C51 C50 1.398(4) . ?
C39 H39 0.9500 . ?
N1 C57 1.408(6) . ?
N1 C56 1.139(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C47 H47 0.9500 . ?
C26 C25 1.393(5) . ?
C14 H14 0.9500 . ?
C107 C112 1.397(5) . ?
C107 C106 1.508(5) . ?
C107 C108 1.382(6) . ?
C6 H6 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C50 H50 0.9500 . ?
C88 C87 1.389(6) . ?
C88 C89 1.382(5) . ?
C88 C95 1.514(5) . ?
C25 H25 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C112 C111 1.414(5) . ?
C85 C90 1.385(6) . ?
C85 C86 1.402(5) . ?
C85 C84 1.520(5) . ?
C63 C68 1.398(6) . ?
C63 C64 1.378(6) . ?
C63 C62 1.519(5) . ?
C74 C79 1.373(6) . ?
C74 C75 1.406(5) . ?
C74 C73 1.519(5) . ?
C77 C76 1.386(6) . ?
C77 C78 1.383(5) . ?
C77 C84 1.508(5) . ?
C79 C78 1.418(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C36 H36 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C98 C99 1.406(5) . ?
C98 C97 1.400(5) . ?
C66 C67 1.388(5) . ?
C66 C65 1.374(6) . ?
C66 C73 1.512(5) . ?
C99 C100 1.371(6) . ?
C99 C106 1.522(5) . ?
C87 C86 1.389(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(5) . ?
C90 C89 1.423(5) . ?
C76 C75 1.396(5) . ?
C96 C101 1.395(5) . ?
C96 C97 1.372(6) . ?
C96 C95 1.521(5) . ?
C109 C110 1.390(6) . ?
C109 C108 1.412(6) . ?
C101 C100 1.410(5) . ?
C110 C111 1.376(6) . ?
C110 C62 1.527(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.510(5) . ?
C65 C64 1.406(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(6) . ?
C111 H111 0.9500 . ?
C78 H78 0.9500 . ?
C89 H89 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.491(5) . ?
C100 H100 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(5) . ?
C86 H86 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(6) . ?
C75 H75 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(6) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C97 H97 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C64 H64 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(6) . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 C114 1.506(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(6) . ?
C108 H108 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.516(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.495(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.500(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.477(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.547(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.476(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.498(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.385(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C115 C116 1.455(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.486(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.359(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.536(9) . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N4 C121 1.393(11) . ?
N4 C122 1.136(13) . ?
C117 N3 1.110(12) . ?
N3 C118 1.387(12) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C120 1.396(12) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C118 C119 1.391(13) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C119 C120 1.467(12) . ?
C120 H12E 0.9900 . ?
C120 H12F 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
C51 O10 C52 118.3(3) . . ?
C18 O4 C19 118.0(3) . . ?
C48 O9 C54 118.0(3) . . ?
C7 O2 C8 118.9(3) . . ?
C4 O1 C10 117.5(2) . . ?
C29 O6 C30 117.8(3) . . ?
C40 O8 C41 119.0(3) . . ?
C15 O3 C21 117.2(3) . . ?
C37 O7 C43 119.2(3) . . ?
C112 O19 C113 118.4(3) . . ?
C87 O16 C93 117.4(3) . . ?
C32 O5 C26 120.0(3) . . ?
C68 O11 C69 116.4(3) . . ?
C79 O13 C80 118.9(3) . . ?
C76 O14 C82 118.5(3) . . ?
C101 O17 C102 118.9(3) . . ?
C90 O15 C91 120.0(3) . . ?
C65 O12 C71 120.6(4) . . ?
C98 O18 C104 121.0(3) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 C45 121.5(3) . . ?
C47 C46 C45 120.0(3) . . ?
C109 O20 C115 118.7(4) . . ?
C4 C5 C12 120.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C12 120.3(3) . . ?
C48 C49 C1 120.9(3) . . ?
C50 C49 C48 118.8(3) . . ?
C50 C49 C1 120.2(3) . . ?
C61 N2 C60 179.4(5) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
O9 C48 C49 115.9(3) . . ?
O9 C48 C47 123.9(3) . . ?
C47 C48 C49 120.2(3) . . ?
C40 C35 C34 121.1(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C34 120.4(3) . . ?
C18 C13 C12 121.1(3) . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
O2 C7 C2 116.8(3) . . ?
O2 C7 C6 123.1(3) . . ?
C2 C7 C6 120.1(3) . . ?
O3 C15 C16 116.2(3) . . ?
O3 C15 C14 124.5(3) . . ?
C14 C15 C16 119.3(3) . . ?
C15 C16 C23 121.6(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C23 120.4(3) . . ?
C37 C38 C45 120.8(3) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C45 120.4(3) . . ?
O1 C4 C5 116.6(3) . . ?
O1 C4 C3 124.1(3) . . ?
C5 C4 C3 119.3(3) . . ?
C29 C24 C23 120.7(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
O8 C40 C35 116.1(3) . . ?
O8 C40 C39 123.6(3) . . ?
C35 C40 C39 120.3(3) . . ?
O6 C29 C24 116.3(3) . . ?
O6 C29 C28 124.0(3) . . ?
C24 C29 C28 119.7(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
O7 C37 C38 115.7(3) . . ?
O7 C37 C36 124.3(3) . . ?
C36 C37 C38 120.0(3) . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 C34 120.4(3) . . ?
C26 C27 C34 121.6(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
O10 C51 C50 122.2(3) . . ?
C46 C51 O10 116.4(3) . . ?
C46 C51 C50 121.3(3) . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C56 N1 C57 179.0(6) . . ?
O4 C18 C13 116.2(3) . . ?
O4 C18 C17 123.7(3) . . ?
C17 C18 C13 120.2(3) . . ?
C5 C12 C13 113.7(2) . . ?
C5 C12 H12A 108.8 . . ?
C5 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
O5 C26 C27 116.9(3) . . ?
O5 C26 C25 123.1(3) . . ?
C25 C26 C27 119.9(3) . . ?
C13 C14 C15 122.8(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C112 C107 C106 120.8(4) . . ?
C108 C107 C112 117.8(4) . . ?
C108 C107 C106 121.4(4) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C49 C1 H1A 109.8 . . ?
C49 C1 H1B 109.8 . . ?
C2 C1 C49 109.3(2) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C87 C88 C95 121.4(3) . . ?
C89 C88 C87 119.4(3) . . ?
C89 C88 C95 119.1(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C38 C45 C46 113.8(2) . . ?
C38 C45 H45A 108.8 . . ?
C38 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
O19 C112 C107 116.2(3) . . ?
O19 C112 C111 123.0(3) . . ?
C107 C112 C111 120.7(4) . . ?
C90 C85 C86 119.1(3) . . ?
C90 C85 C84 120.8(4) . . ?
C86 C85 C84 120.0(4) . . ?
C68 C63 C62 120.6(4) . . ?
C64 C63 C68 118.7(4) . . ?
C64 C63 C62 120.7(4) . . ?
C79 C74 C75 119.3(3) . . ?
C79 C74 C73 121.7(3) . . ?
C75 C74 C73 119.0(4) . . ?
C76 C77 C84 119.8(3) . . ?
C78 C77 C76 118.8(3) . . ?
C78 C77 C84 121.4(4) . . ?
O13 C79 C78 123.2(4) . . ?
C74 C79 O13 116.6(3) . . ?
C74 C79 C78 120.3(3) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C24 C23 C16 111.9(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C27 C34 C35 111.5(3) . . ?
C27 C34 H34A 109.3 . . ?
C27 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O18 C98 C99 116.3(3) . . ?
O18 C98 C97 124.7(4) . . ?
C97 C98 C99 119.0(4) . . ?
C67 C66 C73 119.6(4) . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 C73 120.4(3) . . ?
C98 C99 C106 120.8(4) . . ?
C100 C99 C98 119.4(3) . . ?
C100 C99 C106 119.7(3) . . ?
O16 C87 C88 116.9(3) . . ?
O16 C87 C86 123.1(4) . . ?
C86 C87 C88 120.0(4) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
O15 C90 C85 117.7(3) . . ?
O15 C90 C89 123.1(4) . . ?
C85 C90 C89 119.3(4) . . ?
O14 C76 C75 122.3(4) . . ?
C77 C76 O14 116.5(3) . . ?
C77 C76 C75 121.2(3) . . ?
C101 C96 C95 120.7(4) . . ?
C97 C96 C101 119.0(3) . . ?
C97 C96 C95 120.2(3) . . ?
O20 C109 C110 118.0(4) . . ?
O20 C109 C108 123.2(4) . . ?
C110 C109 C108 118.8(4) . . ?
O17 C101 C96 116.6(3) . . ?
O17 C101 C100 123.7(4) . . ?
C96 C101 C100 119.6(4) . . ?
C109 C110 C62 119.8(4) . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 C62 119.9(4) . . ?
O8 C41 H41A 110.4 . . ?
O8 C41 H41B 110.4 . . ?
O8 C41 C42 106.7(4) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O9 C54 H54A 110.5 . . ?
O9 C54 H54B 110.5 . . ?
O9 C54 C55 106.1(3) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
O12 C65 C64 123.4(4) . . ?
C66 C65 O12 117.0(4) . . ?
C66 C65 C64 119.6(4) . . ?
O6 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O6 C30 C31 106.7(3) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 C112 120.1(4) . . ?
C110 C111 H111 119.9 . . ?
C77 C78 C79 120.6(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
O11 C68 C63 116.3(3) . . ?
O11 C68 C67 123.5(4) . . ?
C63 C68 C67 120.1(4) . . ?
C88 C89 C90 120.9(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
O4 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
O4 C19 C20 107.7(3) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C99 C100 C101 121.1(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
O1 C10 H10A 110.2 . . ?
O1 C10 H10B 110.2 . . ?
O1 C10 C11 107.4(3) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(4) . . ?
C87 C86 H86 119.4 . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
O2 C8 C9 108.1(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
O10 C52 H52A 110.3 . . ?
O10 C52 H52B 110.3 . . ?
O10 C52 C53 107.1(3) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.3 . . ?
C53 C52 H52B 110.3 . . ?
C107 C106 C99 110.8(3) . . ?
C107 C106 H10C 109.5 . . ?
C107 C106 H10D 109.5 . . ?
C99 C106 H10C 109.5 . . ?
C99 C106 H10D 109.5 . . ?
H10C C106 H10D 108.1 . . ?
C98 C97 H97 119.1 . . ?
C96 C97 C98 121.9(4) . . ?
C96 C97 H97 119.1 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C77 C84 C85 111.2(3) . . ?
C77 C84 H84A 109.4 . . ?
C77 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C88 C95 C96 112.3(3) . . ?
C88 C95 H95A 109.1 . . ?
C88 C95 H95B 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C63 C64 C65 121.3(4) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
O7 C43 H43A 109.3 . . ?
O7 C43 H43B 109.3 . . ?
O7 C43 C44 111.5(4) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
O19 C113 H11D 110.3 . . ?
O19 C113 H11E 110.3 . . ?
O19 C113 C114 107.3(3) . . ?
H11D C113 H11E 108.5 . . ?
C114 C113 H11D 110.3 . . ?
C114 C113 H11E 110.3 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.5(3) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C107 C108 C109 122.2(4) . . ?
C107 C108 H108 118.9 . . ?
C109 C108 H108 118.9 . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C66 C73 C74 111.0(3) . . ?
C66 C73 H73A 109.4 . . ?
C66 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O14 C82 H82A 110.4 . . ?
O14 C82 H82B 110.4 . . ?
O14 C82 C83 106.5(4) . . ?
H82A C82 H82B 108.6 . . ?
C83 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C80 H80A 110.2 . . ?
O13 C80 H80B 110.2 . . ?
O13 C80 C81 107.8(4) . . ?
H80A C80 H80B 108.5 . . ?
C81 C80 H80A 110.2 . . ?
C81 C80 H80B 110.2 . . ?
O11 C69 H69A 110.3 . . ?
O11 C69 H69B 110.3 . . ?
O11 C69 C70 107.1(4) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
O16 C93 H93A 109.8 . . ?
O16 C93 H93B 109.8 . . ?
O16 C93 C94 109.4(3) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
O17 C102 H10E 109.7 . . ?
O17 C102 H10F 109.7 . . ?
O17 C102 C103 109.8(4) . . ?
H10E C102 H10F 108.2 . . ?
C103 C102 H10E 109.7 . . ?
C103 C102 H10F 109.7 . . ?
N1 C57 H57A 107.5 . . ?
N1 C57 H57B 107.5 . . ?
N1 C57 C58 119.5(4) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C63 C62 C110 111.4(3) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C110 C62 H62A 109.4 . . ?
C110 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O18 C104 H10G 109.2 . . ?
O18 C104 H10H 109.2 . . ?
O18 C104 C105 111.9(5) . . ?
H10G C104 H10H 107.9 . . ?
C105 C104 H10G 109.2 . . ?
C105 C104 H10H 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C60 H60A 107.4 . . ?
N2 C60 H60B 107.4 . . ?
N2 C60 C59 119.8(5) . . ?
H60A C60 H60B 106.9 . . ?
C59 C60 H60A 107.4 . . ?
C59 C60 H60B 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C91 H91A 109.2 . . ?
O15 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 O15 112.1(5) . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11G 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O20 C115 H11I 109.9 . . ?
O20 C115 H11J 109.9 . . ?
H11I C115 H11J 108.3 . . ?
C116 C115 O20 108.9(6) . . ?
C116 C115 H11I 109.9 . . ?
C116 C115 H11J 109.9 . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
O5 C32 C33 109.4(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C60 C59 H59A 107.6 . . ?
C60 C59 H59B 107.6 . . ?
H59A C59 H59B 107.0 . . ?
C58 C59 C60 118.9(6) . . ?
C58 C59 H59A 107.6 . . ?
C58 C59 H59B 107.6 . . ?
O12 C71 H71A 110.1 . . ?
O12 C71 H71B 110.1 . . ?
O12 C71 C72 108.2(5) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C57 C58 H58A 107.6 . . ?
C57 C58 H58B 107.6 . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 H58A 107.6 . . ?
C59 C58 H58B 107.6 . . ?
H58A C58 H58B 107.1 . . ?
C102 C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C122 N4 C121 166.5(14) . . ?
C117 N3 C118 169.6(14) . . ?
N4 C121 H12C 106.5 . . ?
N4 C121 H12D 106.5 . . ?
N4 C121 C120 123.4(11) . . ?
H12C C121 H12D 106.5 . . ?
C120 C121 H12C 106.5 . . ?
C120 C121 H12D 106.5 . . ?
N3 C118 H11N 107.8 . . ?
N3 C118 H11O 107.8 . . ?
N3 C118 C119 118.1(11) . . ?
H11N C118 H11O 107.1 . . ?
C119 C118 H11N 107.8 . . ?
C119 C118 H11O 107.8 . . ?
C118 C119 H11P 106.8 . . ?
C118 C119 H11Q 106.8 . . ?
C118 C119 C120 122.0(11) . . ?
H11P C119 H11Q 106.7 . . ?
C120 C119 H11P 106.8 . . ?
C120 C119 H11Q 106.8 . . ?
C121 C120 C119 120.9(11) . . ?
C121 C120 H12E 107.1 . . ?
C121 C120 H12F 107.1 . . ?
C119 C120 H12E 107.1 . . ?
C119 C120 H12F 107.1 . . ?
H12E C120 H12F 106.8 . . ?

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
O10 C51 C50 C49 -179.4(2) . . . . ?
O9 C48 C47 C46 178.4(3) . . . . ?
O2 C7 C6 C5 -178.4(3) . . . . ?
O1 C4 C3 C2 179.8(3) . . . . ?
O6 C29 C28 C27 178.6(3) . . . . ?
O8 C40 C39 C38 178.9(3) . . . . ?
O3 C15 C16 C17 -179.8(3) . . . . ?
O3 C15 C16 C23 3.0(4) . . . . ?
O3 C15 C14 C13 -180.0(3) . . . . ?
O7 C37 C36 C35 178.9(3) . . . . ?
O19 C112 C111 C110 -178.9(3) . . . . ?
O16 C87 C86 C85 -177.4(3) . . . . ?
O5 C26 C25 C24 -179.7(3) . . . . ?
O13 C79 C78 C77 -179.6(3) . . . . ?
O14 C76 C75 C74 -179.0(3) . . . . ?
O17 C101 C100 C99 -179.9(3) . . . . ?
O15 C90 C89 C88 -177.7(3) . . . . ?
O12 C65 C64 C63 -179.2(3) . . . . ?
O18 C98 C99 C100 177.2(3) . . . . ?
O18 C98 C99 C106 0.0(5) . . . . ?
O18 C98 C97 C96 -177.3(4) . . . . ?
C46 C51 C50 C49 -0.2(4) . . . . ?
O20 C109 C110 C111 179.8(3) . . . . ?
O20 C109 C110 C62 -0.3(5) . . . . ?
O20 C109 C108 C107 -178.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C49 C48 C47 C46 -1.2(4) . . . . ?
N2 C60 C59 C58 -41.0(10) . . . . ?
C2 C7 C6 C5 -0.3(5) . . . . ?
C48 O9 C54 C55 -173.5(3) . . . . ?
C48 C49 C1 C2 88.4(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C35 C40 C39 C38 1.0(4) . . . . ?
C7 O2 C8 C9 -174.8(4) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C7 C2 C1 C49 91.7(4) . . . . ?
C15 O3 C21 C22 -167.9(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C23 C24 97.7(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C16 C17 C18 O4 -179.3(3) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C38 C37 C36 C35 -0.2(5) . . . . ?
C4 O1 C10 C11 -175.5(4) . . . . ?
C4 C5 C12 C13 86.0(4) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C24 C29 C28 C27 -1.4(5) . . . . ?
C40 O8 C41 C42 -175.3(3) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
C40 C35 C34 C27 87.3(4) . . . . ?
C29 O6 C30 C31 -170.2(3) . . . . ?
C29 C24 C25 C26 -2.1(5) . . . . ?
C29 C24 C23 C16 88.8(4) . . . . ?
C29 C28 C27 C26 -1.6(4) . . . . ?
C29 C28 C27 C34 175.9(3) . . . . ?
C28 C27 C26 O5 -178.4(3) . . . . ?
C28 C27 C26 C25 2.8(4) . . . . ?
C28 C27 C34 C35 -89.8(4) . . . . ?
C37 O7 C43 C44 88.2(4) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C45 C46 94.8(4) . . . . ?
C27 C26 C25 C24 -0.9(5) . . . . ?
C3 C2 C7 O2 -179.3(3) . . . . ?
C3 C2 C7 C6 2.5(4) . . . . ?
C3 C2 C1 C49 -85.8(3) . . . . ?
C17 C16 C23 C24 -79.5(4) . . . . ?
C51 O10 C52 C53 -172.0(3) . . . . ?
C51 C46 C47 C48 -0.5(4) . . . . ?
C51 C46 C45 C38 90.2(4) . . . . ?
C39 C38 C37 O7 -178.3(3) . . . . ?
C39 C38 C37 C36 0.9(5) . . . . ?
C39 C38 C45 C46 -87.3(4) . . . . ?
N1 C57 C58 C59 43.7(9) . . . . ?
C18 O4 C19 C20 176.0(3) . . . . ?
C18 C13 C12 C5 84.3(4) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C12 C5 C4 O1 1.7(4) . . . . ?
C12 C5 C4 C3 -178.8(3) . . . . ?
C12 C5 C6 C7 178.7(3) . . . . ?
C12 C13 C18 O4 -2.4(4) . . . . ?
C12 C13 C18 C17 177.6(3) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C47 C46 C51 O10 -179.6(2) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
C47 C46 C45 C38 -89.9(4) . . . . ?
C26 O5 C32 C33 -164.9(5) . . . . ?
C26 C27 C34 C35 87.6(4) . . . . ?
C14 C13 C18 O4 179.6(3) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C13 C12 C5 -97.7(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C23 -177.1(3) . . . . ?
C107 C112 C111 C110 0.7(5) . . . . ?
C6 C5 C4 O1 -177.6(3) . . . . ?
C6 C5 C4 C3 1.9(4) . . . . ?
C6 C5 C12 C13 -94.7(4) . . . . ?
C1 C49 C48 O9 6.2(4) . . . . ?
C1 C49 C48 C47 -174.2(2) . . . . ?
C1 C49 C50 C51 174.9(2) . . . . ?
C1 C2 C7 O2 3.1(4) . . . . ?
C1 C2 C7 C6 -175.1(3) . . . . ?
C1 C2 C3 C4 175.1(3) . . . . ?
C50 C49 C48 O9 -177.4(2) . . . . ?
C50 C49 C48 C47 2.2(4) . . . . ?
C50 C49 C1 C2 -87.9(3) . . . . ?
C88 C87 C86 C85 1.9(5) . . . . ?
C25 C24 C29 O6 -176.8(3) . . . . ?
C25 C24 C29 C28 3.3(4) . . . . ?
C25 C24 C23 C16 -88.9(4) . . . . ?
C45 C46 C51 O10 0.3(4) . . . . ?
C45 C46 C51 C50 -178.9(2) . . . . ?
C45 C46 C47 C48 179.6(3) . . . . ?
C45 C38 C37 O7 -0.4(4) . . . . ?
C45 C38 C37 C36 178.8(3) . . . . ?
C45 C38 C39 C40 -179.2(3) . . . . ?
C112 O19 C113 C114 -173.1(3) . . . . ?
C112 C107 C106 C99 93.1(4) . . . . ?
C112 C107 C108 C109 -1.6(5) . . . . ?
C85 C90 C89 C88 2.4(5) . . . . ?
C74 C79 C78 C77 -0.8(5) . . . . ?
C77 C76 C75 C74 0.7(5) . . . . ?
C79 O13 C80 C81 175.5(3) . . . . ?
C79 C74 C75 C76 -1.3(5) . . . . ?
C79 C74 C73 C66 90.4(4) . . . . ?
C23 C16 C17 C18 176.7(3) . . . . ?
C23 C24 C29 O6 5.4(4) . . . . ?
C23 C24 C29 C28 -174.5(3) . . . . ?
C23 C24 C25 C26 175.7(3) . . . . ?
C36 C35 C40 O8 -178.4(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
C36 C35 C34 C27 -90.9(4) . . . . ?
C34 C35 C40 O8 3.3(4) . . . . ?
C34 C35 C40 C39 -178.6(3) . . . . ?
C34 C35 C36 C37 178.3(3) . . . . ?
C34 C27 C26 O5 4.1(4) . . . . ?
C34 C27 C26 C25 -174.8(3) . . . . ?
C98 O18 C104 C105 -74.5(5) . . . . ?
C98 C99 C100 C101 0.6(6) . . . . ?
C98 C99 C106 C107 87.6(4) . . . . ?
C66 C67 C68 O11 -179.2(3) . . . . ?
C66 C67 C68 C63 -0.3(5) . . . . ?
C66 C65 C64 C63 0.9(6) . . . . ?
C99 C98 C97 C96 -0.6(6) . . . . ?
C87 O16 C93 C94 175.6(3) . . . . ?
C87 C88 C89 C90 -1.3(5) . . . . ?
C87 C88 C95 C96 93.1(4) . . . . ?
C67 C66 C65 O12 179.8(3) . . . . ?
C67 C66 C65 C64 -0.3(5) . . . . ?
C67 C66 C73 C74 -85.2(4) . . . . ?
C90 O15 C91 C92 178.4(6) . . . . ?
C90 C85 C86 C87 -0.8(5) . . . . ?
C90 C85 C84 C77 87.6(4) . . . . ?
C76 O14 C82 C83 -179.8(3) . . . . ?
C76 C77 C78 C79 0.2(5) . . . . ?
C76 C77 C84 C85 84.8(4) . . . . ?
C96 C101 C100 C99 -1.1(5) . . . . ?
C109 O20 C115 C116 166.5(6) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C110 C62 C63 86.4(5) . . . . ?
C101 O17 C102 C103 180.0(4) . . . . ?
C101 C96 C97 C98 0.1(6) . . . . ?
C101 C96 C95 C88 87.1(4) . . . . ?
C110 C109 C108 C107 1.9(6) . . . . ?
C41 O8 C40 C35 173.4(3) . . . . ?
C41 O8 C40 C39 -4.6(5) . . . . ?
C54 O9 C48 C49 171.8(3) . . . . ?
C54 O9 C48 C47 -7.8(4) . . . . ?
C65 O12 C71 C72 -179.7(6) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C65 C66 C73 C74 91.9(4) . . . . ?
C30 O6 C29 C24 166.7(3) . . . . ?
C30 O6 C29 C28 -13.4(4) . . . . ?
C111 C110 C62 C63 -93.7(4) . . . . ?
C78 C77 C76 O14 179.6(3) . . . . ?
C78 C77 C76 C75 -0.1(5) . . . . ?
C78 C77 C84 C85 -93.1(4) . . . . ?
C68 O11 C69 C70 -176.5(3) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
C68 C63 C62 C110 89.5(5) . . . . ?
C89 C88 C87 O16 178.5(3) . . . . ?
C89 C88 C87 C86 -0.9(5) . . . . ?
C89 C88 C95 C96 -85.4(4) . . . . ?
C19 O4 C18 C13 172.1(3) . . . . ?
C19 O4 C18 C17 -7.9(4) . . . . ?
C100 C99 C106 C107 -89.6(5) . . . . ?
C10 O1 C4 C5 168.3(3) . . . . ?
C10 O1 C4 C3 -11.3(5) . . . . ?
C86 C85 C90 O15 178.7(3) . . . . ?
C86 C85 C90 C89 -1.3(5) . . . . ?
C86 C85 C84 C77 -91.3(4) . . . . ?
C8 O2 C7 C2 170.2(3) . . . . ?
C8 O2 C7 C6 -11.6(5) . . . . ?
C75 C74 C79 O13 -179.8(3) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C75 C74 C73 C66 -88.3(4) . . . . ?
C52 O10 C51 C46 162.8(3) . . . . ?
C52 O10 C51 C50 -18.0(4) . . . . ?
C106 C107 C112 O19 2.4(5) . . . . ?
C106 C107 C112 C111 -177.3(3) . . . . ?
C106 C107 C108 C109 175.9(3) . . . . ?
C106 C99 C100 C101 177.9(3) . . . . ?
C97 C98 C99 C100 0.2(6) . . . . ?
C97 C98 C99 C106 -177.0(3) . . . . ?
C97 C96 C101 O17 179.6(3) . . . . ?
C97 C96 C101 C100 0.7(5) . . . . ?
C97 C96 C95 C88 -90.1(4) . . . . ?
C84 C85 C90 O15 -0.2(5) . . . . ?
C84 C85 C90 C89 179.8(3) . . . . ?
C84 C85 C86 C87 178.1(3) . . . . ?
C84 C77 C76 O14 1.6(5) . . . . ?
C84 C77 C76 C75 -178.1(3) . . . . ?
C84 C77 C78 C79 178.1(3) . . . . ?
C95 C88 C87 O16 0.0(5) . . . . ?
C95 C88 C87 C86 -179.4(3) . . . . ?
C95 C88 C89 C90 177.3(3) . . . . ?
C95 C96 C101 O17 2.4(5) . . . . ?
C95 C96 C101 C100 -176.5(3) . . . . ?
C95 C96 C97 C98 177.4(3) . . . . ?
C64 C63 C68 O11 179.8(3) . . . . ?
C64 C63 C68 C67 0.8(5) . . . . ?
C64 C63 C62 C110 -90.4(5) . . . . ?
C43 O7 C37 C38 170.3(3) . . . . ?
C43 O7 C37 C36 -8.9(5) . . . . ?
C113 O19 C112 C107 178.1(3) . . . . ?
C113 O19 C112 C111 -2.2(5) . . . . ?
C21 O3 C15 C16 165.1(3) . . . . ?
C21 O3 C15 C14 -14.8(4) . . . . ?
C108 C107 C112 O19 180.0(3) . . . . ?
C108 C107 C112 C111 0.3(5) . . . . ?
C108 C107 C106 C99 -84.3(5) . . . . ?
C108 C109 C110 C111 -0.8(5) . . . . ?
C108 C109 C110 C62 179.1(3) . . . . ?
C73 C74 C79 O13 1.4(5) . . . . ?
C73 C74 C79 C78 -177.4(3) . . . . ?
C73 C74 C75 C76 177.5(3) . . . . ?
C73 C66 C67 C68 177.2(3) . . . . ?
C73 C66 C65 O12 2.6(5) . . . . ?
C73 C66 C65 C64 -177.5(3) . . . . ?
C82 O14 C76 C77 -172.5(3) . . . . ?
C82 O14 C76 C75 7.2(5) . . . . ?
C80 O13 C79 C74 -174.3(3) . . . . ?
C80 O13 C79 C78 4.5(5) . . . . ?
C69 O11 C68 C63 -178.6(3) . . . . ?
C69 O11 C68 C67 0.3(5) . . . . ?
C93 O16 C87 C88 -174.8(3) . . . . ?
C93 O16 C87 C86 4.5(5) . . . . ?
C102 O17 C101 C96 175.2(4) . . . . ?
C102 O17 C101 C100 -5.9(6) . . . . ?
C62 C63 C68 O11 -0.1(5) . . . . ?
C62 C63 C68 C67 -179.1(3) . . . . ?
C62 C63 C64 C65 178.8(3) . . . . ?
C62 C110 C111 C112 179.6(3) . . . . ?
C104 O18 C98 C99 175.1(4) . . . . ?
C104 O18 C98 C97 -8.1(6) . . . . ?
C60 C59 C58 C57 177.2(5) . . . . ?
C91 O15 C90 C85 -177.6(4) . . . . ?
C91 O15 C90 C89 2.4(6) . . . . ?
C115 O20 C109 C110 -175.0(5) . . . . ?
C115 O20 C109 C108 5.7(6) . . . . ?
C32 O5 C26 C27 156.2(5) . . . . ?
C32 O5 C26 C25 -25.0(6) . . . . ?
C71 O12 C65 C66 -178.4(5) . . . . ?
C71 O12 C65 C64 1.7(7) . . . . ?
N4 C121 C120 C119 -177.8(12) . . . . ?
C117 N3 C118 C119 164(7) . . . . ?
N3 C118 C119 C120 -176.1(12) . . . . ?
C118 C119 C120 C121 -167.0(15) . . . . ?
C122 N4 C121 C120 -152(5) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.910
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_etp5a+c8dincdcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167170'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H70 O10, C10 H16 N2'
_chemical_formula_sum            'C65 H86 N2 O10'
_chemical_formula_weight         1055.35
_chemical_melting_point          ?
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.31350(9)
_cell_length_b                   22.57704(13)
_cell_length_c                   20.66232(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.1000(6)
_cell_angle_gamma                90
_cell_volume                     6072.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40119
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      68.3000
_cell_measurement_theta_min      2.8980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 5 0.0912
-3 5 5 0.0900
0 2 5 0.0708
0 -1 0 0.0905
-5 1 -5 0.0735
1 -4 -5 0.0475
0 5 -2 0.0563
-5 1 3 0.0878
0 -1 5 0.0767
4 5 2 0.0944
-1 0 0 0.0920
0 5 1 0.0668
4 -5 0 0.1142
2 1 -5 0.0805
-2 5 -5 0.0773
5 1 -4 0.0812
-4 1 5 0.0880
0 -5 4 0.0880

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.535
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  24.00   0.50    1.25    --  -40.91  82.00-119.00  182
  2  ω     83.00 157.00   0.50    5.00    --   96.59  82.00-119.00  148
  3  ω     32.00 123.00   0.50    5.00    --   96.59 -82.00 118.00  182
  4  ω    -53.00  23.00   0.50    1.25    --  -40.91  37.00-120.00  152
  5  ω   -109.00 -32.00   0.50    1.25    --  -40.91 -25.00  90.00  154
  6  ω   -114.00 -19.00   0.50    1.25    --  -40.91 -12.00 -90.00  190
  7  ω    -57.00  22.00   0.50    1.25    --  -40.91  50.00-180.00  158
  8  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00  30.00  166
  9  ω    -23.00  53.00   0.50    1.25    --   40.91 -37.00 150.00  152
 10  ω     25.00 104.00   0.50    1.25    --   40.91  50.00 -30.00  158
 11  ω    -23.00  71.00   0.50    1.25    --   40.91 -91.00 -90.00  188
 12  ω     14.00  97.00   0.50    1.25    --   40.91-138.00  30.00  166
 13  ω    -24.00  67.00   0.50    1.25    --   40.91 -82.00 118.00  182
 14  ω     84.00 157.00   0.50    5.00    --   96.59  96.00-180.00  146
 15  ω     87.00 157.00   0.50    5.00    --   96.59  33.00 -60.00  140
 16  ω     87.00 157.00   0.50    5.00    --   96.59  33.00-180.00  140
 17  ω     29.00 105.00   0.50    5.00    --   96.59 -25.00 -90.00  152
 18  ω     87.00 157.00   0.50    5.00    --   96.59  33.00 150.00  140
 19  ω     33.00 118.00   0.50    5.00    --   96.59 -68.00 -30.00  170
 20  ω     34.00 110.00   0.50    5.00    --   96.59 -42.00  90.00  152
 21  ω     31.00 106.00   0.50    5.00    --   96.59 -33.00   0.00  150
 22  ω     34.00 113.00   0.50    5.00    --   96.59 -50.00-180.00  158
 23  ω     78.00 157.00   0.50    5.00    --   96.59  59.00  30.00  158
 24  ω     33.00 118.00   0.50    5.00    --   96.59 -68.00 120.00  170
 25  ω     88.00 157.00   0.50    5.00    --   96.59  25.00 -30.00  138
 26  ω     83.00 157.00   0.50    5.00    --   96.59  77.00-150.00  148
 27  ω     75.00 157.00   0.50    5.00    --   96.59  68.00-180.00  164
 28  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00  90.00  166
 29  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 150.00  166
 30  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 -90.00  166
 31  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 -30.00  166
 32  ω    -97.00 -14.00   0.50    1.25    --  -40.91 138.00 -30.00  166
 33  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00-180.00  166
 34  ω   -104.00 -44.00   0.50    1.25    --  -40.91 -63.00  60.00  120
 35  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9537
_reflns_number_total             11112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.073
_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)+(0.0681P)²+1.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B),
 C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
 C47(H47), C50(H50)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_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
O1 O 0.76835(8) 0.59628(5) 0.90200(6) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.47245(8) 0.42512(5) 0.81718(6) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.74106(8) 0.50934(5) 0.67144(5) 0.0360(3) Uani 1 1 d . . . . .
O4 O 0.32149(8) 0.50045(5) 0.57288(6) 0.0356(3) Uani 1 1 d . . . . .
O5 O 0.55842(8) 0.67885(4) 0.52362(5) 0.0285(2) Uani 1 1 d . . . . .
O6 O 0.17551(7) 0.70640(4) 0.58485(5) 0.0253(2) Uani 1 1 d . . . . .
O7 O 0.48959(8) 0.85109(5) 0.65652(5) 0.0259(2) Uani 1 1 d . . . . .
O8 O 0.23023(8) 0.78556(5) 0.82128(5) 0.0298(2) Uani 1 1 d . . . . .
O9 O 0.63639(8) 0.79535(4) 0.89296(5) 0.0264(2) Uani 1 1 d . . . . .
O10 O 0.39891(8) 0.61181(4) 0.95716(5) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.73424(14) 0.71268(8) 0.72146(8) 0.0517(4) Uani 1 1 d . . . . .
N2 N 0.12479(13) 0.48703(7) 0.82370(9) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.61374(10) 0.54947(6) 0.91045(6) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.69471(11) 0.55482(6) 0.87694(7) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.69788(12) 0.51948(6) 0.82260(7) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.750492 0.524806 0.799824 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62377(11) 0.47606(6) 0.80136(7) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.54618(11) 0.46912(6) 0.83629(7) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.54075(11) 0.50629(6) 0.88913(7) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.486494 0.501969 0.910700 0.027 Uiso 1 1 calc R U . . .
C7 C 0.86271(13) 0.59497(8) 0.87935(10) 0.0435(4) Uani 1 1 d . . . . .
H7A H 0.852122 0.609313 0.834177 0.052 Uiso 1 1 calc R U . . .
H7B H 0.889133 0.554852 0.880735 0.052 Uiso 1 1 calc R U . . .
C8 C 0.93694(15) 0.63442(10) 0.92486(13) 0.0594(6) Uani 1 1 d . . . . .
H8A H 1.001233 0.635275 0.910805 0.089 Uiso 1 1 calc R U . . .
H8B H 0.947594 0.619363 0.969227 0.089 Uiso 1 1 calc R U . . .
H8C H 0.909347 0.673790 0.923576 0.089 Uiso 1 1 calc R U . . .
C9 C 0.47659(18) 0.37874(9) 0.86748(10) 0.0561(5) Uani 1 1 d . . . . .
H9A H 0.413571 0.355855 0.857509 0.067 Uiso 1 1 calc R U . . .
H9B H 0.480983 0.397172 0.910386 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5656(2) 0.33818(9) 0.87081(11) 0.0666(6) Uani 1 1 d . . . . .
H10A H 0.561070 0.319311 0.828655 0.100 Uiso 1 1 calc R U . . .
H10B H 0.564839 0.308610 0.904091 0.100 Uiso 1 1 calc R U . . .
H10C H 0.628296 0.360436 0.881819 0.100 Uiso 1 1 calc R U . . .
C11 C 0.62775(13) 0.43901(7) 0.74071(7) 0.0299(3) Uani 1 1 d . . . . .
H11A H 0.591713 0.401956 0.742840 0.036 Uiso 1 1 calc R U . . .
H11B H 0.698662 0.429914 0.739838 0.036 Uiso 1 1 calc R U . . .
C12 C 0.57872(12) 0.47211(6) 0.67810(7) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.63662(12) 0.50898(7) 0.64617(7) 0.0266(3) Uani 1 1 d . . . . .
C14 C 0.58902(12) 0.54289(6) 0.59223(7) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.628565 0.567859 0.571867 0.031 Uiso 1 1 calc R U . . .
C15 C 0.48339(11) 0.54019(6) 0.56811(7) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.42583(12) 0.50197(6) 0.59904(7) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.47351(12) 0.46841(6) 0.65338(7) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.434217 0.443050 0.673474 0.034 Uiso 1 1 calc R U . . .
C18 C 0.80452(14) 0.54133(11) 0.63722(11) 0.0566(6) Uani 1 1 d . . . . .
H18A H 0.790381 0.583412 0.638551 0.068 Uiso 1 1 calc R U . . .
H18B H 0.792398 0.528860 0.591317 0.068 Uiso 1 1 calc R U . . .
C19 C 0.91442(17) 0.52859(17) 0.67139(16) 0.1028(12) Uani 1 1 d . . . . .
H19A H 0.925205 0.540824 0.716819 0.154 Uiso 1 1 calc R U . . .
H19B H 0.960236 0.549976 0.649652 0.154 Uiso 1 1 calc R U . . .
H19C H 0.927558 0.486897 0.669364 0.154 Uiso 1 1 calc R U . . .
C20 C 0.26047(14) 0.45882(8) 0.59763(11) 0.0464(5) Uani 1 1 d . . . . .
H20A H 0.266743 0.464279 0.644869 0.056 Uiso 1 1 calc R U . . .
H20B H 0.282210 0.418894 0.589915 0.056 Uiso 1 1 calc R U . . .
C21 C 0.15101(15) 0.46854(9) 0.56183(13) 0.0578(6) Uani 1 1 d . . . . .
H21A H 0.144276 0.458949 0.515852 0.087 Uiso 1 1 calc R U . . .
H21B H 0.132674 0.509263 0.566060 0.087 Uiso 1 1 calc R U . . .
H21C H 0.106304 0.443601 0.580744 0.087 Uiso 1 1 calc R U . . .
C22 C 0.43269(11) 0.57879(6) 0.51057(7) 0.0231(3) Uani 1 1 d . . . . .
H22A H 0.373127 0.558344 0.485306 0.028 Uiso 1 1 calc R U . . .
H22B H 0.480411 0.585229 0.481653 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39947(11) 0.63815(6) 0.53313(6) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.46328(10) 0.68770(6) 0.53889(7) 0.0204(3) Uani 1 1 d . . . . .
C25 C 0.42986(10) 0.74205(6) 0.55783(6) 0.0199(3) Uani 1 1 d . . . . .
H25 H 0.472638 0.774897 0.560271 0.024 Uiso 1 1 calc R U . . .
C26 C 0.33325(10) 0.74824(6) 0.57327(6) 0.0185(3) Uani 1 1 d . . . . .
C27 C 0.27035(10) 0.69842(6) 0.56882(6) 0.0199(3) Uani 1 1 d . . . . .
C28 C 0.30338(11) 0.64443(6) 0.54868(7) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.260193 0.611704 0.545526 0.026 Uiso 1 1 calc R U . . .
C29 C 0.62942(11) 0.72679(7) 0.53380(8) 0.0272(3) Uani 1 1 d . . . . .
H29A H 0.638801 0.741313 0.578852 0.033 Uiso 1 1 calc R U . . .
H29B H 0.604283 0.759046 0.503751 0.033 Uiso 1 1 calc R U . . .
C30 C 0.72938(12) 0.70361(8) 0.52089(10) 0.0403(4) Uani 1 1 d . . . . .
H30A H 0.719258 0.689849 0.476027 0.060 Uiso 1 1 calc R U . . .
H30B H 0.753018 0.671449 0.550585 0.060 Uiso 1 1 calc R U . . .
H30C H 0.779620 0.734731 0.527828 0.060 Uiso 1 1 calc R U . . .
C31 C 0.10380(11) 0.65889(7) 0.56978(8) 0.0295(3) Uani 1 1 d . . . . .
H31A H 0.127928 0.624750 0.597144 0.035 Uiso 1 1 calc R U . . .
H31B H 0.095622 0.647521 0.523695 0.035 Uiso 1 1 calc R U . . .
C32 C 0.00334(13) 0.68018(8) 0.58323(11) 0.0442(4) Uani 1 1 d . . . . .
H32A H -0.018318 0.714940 0.557292 0.066 Uiso 1 1 calc R U . . .
H32B H 0.011592 0.689520 0.629374 0.066 Uiso 1 1 calc R U . . .
H32C H -0.047515 0.649688 0.571637 0.066 Uiso 1 1 calc R U . . .
C33 C 0.29898(10) 0.80757(6) 0.59548(6) 0.0202(3) Uani 1 1 d . . . . .
H33A H 0.329315 0.839196 0.574197 0.024 Uiso 1 1 calc R U . . .
H33B H 0.224877 0.810825 0.582031 0.024 Uiso 1 1 calc R U . . .
C34 C 0.33057(10) 0.81436(6) 0.66993(6) 0.0190(3) Uani 1 1 d . . . . .
C35 C 0.42776(11) 0.83583(6) 0.69951(7) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.45751(11) 0.83902(6) 0.76823(7) 0.0208(3) Uani 1 1 d . . . . .
H36 H 0.522472 0.853299 0.787358 0.025 Uiso 1 1 calc R U . . .
C37 C 0.39163(11) 0.82119(6) 0.80877(7) 0.0202(3) Uani 1 1 d . . . . .
C38 C 0.29377(11) 0.80138(6) 0.77915(7) 0.0216(3) Uani 1 1 d . . . . .
C39 C 0.26448(10) 0.79757(6) 0.71053(7) 0.0210(3) Uani 1 1 d . . . . .
H39 H 0.199347 0.783502 0.691467 0.025 Uiso 1 1 calc R U . . .
C40 C 0.58659(11) 0.87863(7) 0.68189(7) 0.0286(3) Uani 1 1 d . . . . .
H40A H 0.631734 0.851766 0.711089 0.034 Uiso 1 1 calc R U . . .
H40B H 0.577597 0.914167 0.706437 0.034 Uiso 1 1 calc R U . . .
C41 C 0.63095(14) 0.89375(8) 0.62255(8) 0.0401(4) Uani 1 1 d . . . . .
H41A H 0.586354 0.921159 0.594786 0.060 Uiso 1 1 calc R U . . .
H41B H 0.637278 0.858324 0.598018 0.060 Uiso 1 1 calc R U . . .
H41C H 0.697467 0.911407 0.637040 0.060 Uiso 1 1 calc R U . . .
C42 C 0.12594(13) 0.77187(10) 0.79200(8) 0.0453(5) Uani 1 1 d . . . . .
H42A H 0.122552 0.736650 0.764742 0.054 Uiso 1 1 calc R U . . .
H42B H 0.094525 0.804431 0.764390 0.054 Uiso 1 1 calc R U . . .
C43 C 0.07071(15) 0.76159(14) 0.84773(10) 0.0742(8) Uani 1 1 d . . . . .
H43A H 0.001639 0.748909 0.829869 0.111 Uiso 1 1 calc R U . . .
H43B H 0.069376 0.797745 0.872000 0.111 Uiso 1 1 calc R U . . .
H43C H 0.105966 0.731591 0.876795 0.111 Uiso 1 1 calc R U . . .
C44 C 0.42866(11) 0.81971(6) 0.88339(6) 0.0214(3) Uani 1 1 d . . . . .
H44A H 0.479504 0.850568 0.896684 0.026 Uiso 1 1 calc R U . . .
H44B H 0.371326 0.827656 0.904341 0.026 Uiso 1 1 calc R U . . .
C45 C 0.47542(10) 0.76016(6) 0.90671(6) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.57992(11) 0.74949(6) 0.91136(6) 0.0198(3) Uani 1 1 d . . . . .
C47 C 0.62174(10) 0.69468(6) 0.93298(6) 0.0202(3) Uani 1 1 d . . . . .
H47 H 0.691947 0.688620 0.937429 0.024 Uiso 1 1 calc R U . . .
C48 C 0.56092(10) 0.64881(6) 0.94806(6) 0.0194(3) Uani 1 1 d . . . . .
C49 C 0.45601(11) 0.65905(6) 0.94207(7) 0.0209(3) Uani 1 1 d . . . . .
C50 C 0.41445(11) 0.71450(6) 0.92228(6) 0.0213(3) Uani 1 1 d . . . . .
H50 H 0.344696 0.721062 0.919443 0.026 Uiso 1 1 calc R U . . .
C51 C 0.74262(11) 0.78491(7) 0.89375(7) 0.0248(3) Uani 1 1 d . . . . .
H51A H 0.750297 0.750400 0.867242 0.030 Uiso 1 1 calc R U . . .
H51B H 0.780150 0.778055 0.938675 0.030 Uiso 1 1 calc R U . . .
C52 C 0.78305(13) 0.83921(8) 0.86550(9) 0.0388(4) Uani 1 1 d . . . . .
H52A H 0.749175 0.843683 0.819947 0.058 Uiso 1 1 calc R U . . .
H52B H 0.855650 0.835102 0.868513 0.058 Uiso 1 1 calc R U . . .
H52C H 0.770099 0.873472 0.890028 0.058 Uiso 1 1 calc R U . . .
C53 C 0.29231(11) 0.62095(7) 0.95563(8) 0.0288(3) Uani 1 1 d . . . . .
H53A H 0.255712 0.629041 0.910764 0.035 Uiso 1 1 calc R U . . .
H53B H 0.283181 0.654359 0.983346 0.035 Uiso 1 1 calc R U . . .
C54 C 0.25191(12) 0.56513(8) 0.98107(9) 0.0362(4) Uani 1 1 d . . . . .
H54A H 0.265624 0.531989 0.955123 0.054 Uiso 1 1 calc R U . . .
H54B H 0.179161 0.568712 0.977780 0.054 Uiso 1 1 calc R U . . .
H54C H 0.285208 0.559138 1.026501 0.054 Uiso 1 1 calc R U . . .
C55 C 0.60800(11) 0.58884(6) 0.96886(7) 0.0210(3) Uani 1 1 d . . . . .
H55A H 0.676690 0.594507 0.995246 0.025 Uiso 1 1 calc R U . . .
H55B H 0.567426 0.569196 0.996388 0.025 Uiso 1 1 calc R U . . .
C56 C 0.8179(2) 0.70675(14) 0.71775(14) 0.0766(7) Uani 1 1 d . . . . .
C57 C 0.62809(14) 0.71925(8) 0.72686(9) 0.0421(4) Uani 1 1 d . . . . .
H57A H 0.591592 0.741883 0.689317 0.051 Uiso 1 1 calc R U . . .
H57B H 0.625590 0.741450 0.766678 0.051 Uiso 1 1 calc R U . . .
C58 C 0.57451(15) 0.66080(8) 0.72914(9) 0.0423(4) Uani 1 1 d . . . . .
H58A H 0.612209 0.637174 0.765434 0.051 Uiso 1 1 calc R U . . .
H58B H 0.573033 0.639311 0.688296 0.051 Uiso 1 1 calc R U . . .
C59 C 0.46596(14) 0.67030(7) 0.73831(8) 0.0367(4) Uani 1 1 d . . . . .
H59A H 0.468662 0.690360 0.780158 0.044 Uiso 1 1 calc R U . . .
H59B H 0.430607 0.696213 0.703428 0.044 Uiso 1 1 calc R U . . .
C60 C 0.40425(14) 0.61418(7) 0.73752(9) 0.0400(4) Uani 1 1 d . . . . .
H60A H 0.440483 0.587389 0.771144 0.048 Uiso 1 1 calc R U . . .
H60B H 0.398018 0.594972 0.694868 0.048 Uiso 1 1 calc R U . . .
C61 C 0.29815(14) 0.62581(8) 0.75003(9) 0.0413(4) Uani 1 1 d . . . . .
H61A H 0.264628 0.655133 0.718462 0.050 Uiso 1 1 calc R U . . .
H61B H 0.305136 0.642666 0.793930 0.050 Uiso 1 1 calc R U . . .
C62 C 0.22898(16) 0.57127(9) 0.74498(11) 0.0497(5) Uani 1 1 d . . . . .
H62A H 0.164985 0.582215 0.757196 0.060 Uiso 1 1 calc R U . . .
H62B H 0.212932 0.557765 0.699406 0.060 Uiso 1 1 calc R U . . .
C63 C 0.27796(15) 0.52100(8) 0.78893(11) 0.0491(5) Uani 1 1 d . . . . .
H63A H 0.336383 0.506457 0.772395 0.059 Uiso 1 1 calc R U . . .
H63B H 0.303699 0.536398 0.833125 0.059 Uiso 1 1 calc R U . . .
C64 C 0.20760(17) 0.46999(9) 0.79341(13) 0.0583(6) Uani 1 1 d . . . . .
H64A H 0.179973 0.454917 0.749306 0.070 Uiso 1 1 calc R U . . .
H64B H 0.246395 0.438399 0.819014 0.070 Uiso 1 1 calc R U . . .
C65 C 0.06034(18) 0.50302(12) 0.84814(14) 0.0688(7) Uani 1 1 d . . . . .


_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
O1 C2 1.3757(18) . ?
O1 C7 1.4299(18) . ?
O2 C5 1.3942(18) . ?
O2 C9 1.468(2) . ?
O3 C13 1.3789(19) . ?
O3 C18 1.409(2) . ?
O4 C16 1.3814(19) . ?
O4 C20 1.407(2) . ?
O5 C24 1.3825(16) . ?
O5 C29 1.4232(17) . ?
O6 C27 1.3826(16) . ?
O6 C31 1.4263(17) . ?
O7 C35 1.3755(16) . ?
O7 C40 1.4302(17) . ?
O8 C38 1.3819(16) . ?
O8 C42 1.4272(19) . ?
O9 C46 1.3788(16) . ?
O9 C51 1.4306(17) . ?
O10 C49 1.3828(16) . ?
O10 C53 1.4279(17) . ?
N1 C56 1.140(3) . ?
N1 C57 1.448(2) . ?
N2 C64 1.430(3) . ?
N2 C65 1.142(3) . ?
C1 C2 1.4032(19) . ?
C1 C6 1.3817(19) . ?
C1 C55 1.5135(18) . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 C5 1.387(2) . ?
C4 C11 1.5169(19) . ?
C5 C6 1.3910(19) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.488(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(2) . ?
C12 C13 1.391(2) . ?
C12 C17 1.389(2) . ?
C13 C14 1.391(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 C16 1.395(2) . ?
C15 C22 1.5141(19) . ?
C16 C17 1.392(2) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5150(18) . ?
C23 C24 1.3946(19) . ?
C23 C28 1.3901(19) . ?
C24 C25 1.3892(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3956(18) . ?
C26 C27 1.3938(19) . ?
C26 C33 1.5169(18) . ?
C27 C28 1.3889(19) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.505(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5149(18) . ?
C34 C35 1.3968(19) . ?
C34 C39 1.3896(19) . ?
C35 C36 1.3937(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.3933(19) . ?
C37 C38 1.392(2) . ?
C37 C44 1.5174(18) . ?
C38 C39 1.3921(19) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.507(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5171(18) . ?
C45 C46 1.3952(19) . ?
C45 C50 1.3909(19) . ?
C46 C47 1.3916(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.3897(19) . ?
C48 C49 1.3953(19) . ?
C48 C55 1.5159(18) . ?
C49 C50 1.3950(19) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.505(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.506(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.512(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.508(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.511(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.528(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.513(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.500(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

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
C2 O1 C7 117.94(12) . . ?
C5 O2 C9 112.83(12) . . ?
C13 O3 C18 118.43(13) . . ?
C16 O4 C20 118.97(13) . . ?
C24 O5 C29 117.93(11) . . ?
C27 O6 C31 116.93(11) . . ?
C35 O7 C40 119.27(11) . . ?
C38 O8 C42 117.29(11) . . ?
C46 O9 C51 117.91(11) . . ?
C49 O10 C53 118.32(11) . . ?
C56 N1 C57 179.0(2) . . ?
C65 N2 C64 177.1(2) . . ?
C2 C1 C55 121.01(12) . . ?
C6 C1 C2 117.72(12) . . ?
C6 C1 C55 121.26(12) . . ?
O1 C2 C1 115.69(12) . . ?
O1 C2 C3 123.82(13) . . ?
C3 C2 C1 120.49(13) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.34(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C11 120.17(13) . . ?
C5 C4 C3 118.06(13) . . ?
C5 C4 C11 121.75(14) . . ?
C4 C5 O2 119.34(13) . . ?
C4 C5 C6 120.47(13) . . ?
C6 C5 O2 120.19(13) . . ?
C1 C6 C5 121.81(13) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
O1 C7 C8 106.88(15) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
O2 C9 C10 112.53(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.6 . . ?
C4 C11 H11B 109.6 . . ?
C4 C11 C12 110.45(11) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C13 C12 C11 121.11(14) . . ?
C17 C12 C11 120.28(14) . . ?
C17 C12 C13 118.54(13) . . ?
O3 C13 C12 116.03(13) . . ?
O3 C13 C14 123.66(14) . . ?
C14 C13 C12 120.31(14) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.30(14) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.31(13) . . ?
C14 C15 C22 120.45(13) . . ?
C16 C15 C22 121.24(13) . . ?
O4 C16 C15 116.12(13) . . ?
O4 C16 C17 123.58(13) . . ?
C17 C16 C15 120.31(14) . . ?
C12 C17 C16 121.19(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 106.94(16) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
O4 C20 C21 107.29(15) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
C15 C22 C23 112.23(11) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.59(12) . . ?
C28 C23 C22 120.23(12) . . ?
C28 C23 C24 118.18(12) . . ?
O5 C24 C23 115.82(12) . . ?
O5 C24 C25 123.69(12) . . ?
C25 C24 C23 120.48(12) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.19(12) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C33 120.51(12) . . ?
C27 C26 C25 118.28(12) . . ?
C27 C26 C33 121.19(12) . . ?
O6 C27 C26 116.44(11) . . ?
O6 C27 C28 123.26(12) . . ?
C28 C27 C26 120.30(12) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.55(13) . . ?
C27 C28 H28 119.2 . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
O5 C29 C30 107.10(12) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
O6 C31 C32 107.49(13) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.4 . . ?
C26 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C26 111.06(10) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 120.93(12) . . ?
C39 C34 C33 120.61(12) . . ?
C39 C34 C35 118.43(12) . . ?
O7 C35 C34 115.41(12) . . ?
O7 C35 C36 124.35(12) . . ?
C36 C35 C34 120.21(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.15(13) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C44 120.38(12) . . ?
C38 C37 C36 118.53(12) . . ?
C38 C37 C44 120.97(12) . . ?
O8 C38 C37 116.50(12) . . ?
O8 C38 C39 123.22(13) . . ?
C37 C38 C39 120.27(13) . . ?
C34 C39 C38 121.36(13) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O7 C40 H40A 110.5 . . ?
O7 C40 H40B 110.5 . . ?
O7 C40 C41 106.14(12) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 110.3 . . ?
O8 C42 H42B 110.3 . . ?
O8 C42 C43 107.24(14) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.3 . . ?
C37 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C37 111.50(11) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 120.78(12) . . ?
C50 C45 C44 120.65(12) . . ?
C50 C45 C46 118.56(12) . . ?
O9 C46 C45 116.41(12) . . ?
O9 C46 C47 123.47(12) . . ?
C47 C46 C45 120.11(12) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.47(13) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 118.43(12) . . ?
C47 C48 C55 120.23(12) . . ?
C49 C48 C55 121.32(12) . . ?
O10 C49 C48 116.08(12) . . ?
O10 C49 C50 123.73(12) . . ?
C50 C49 C48 120.19(12) . . ?
C45 C50 C49 121.20(13) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O9 C51 H51A 110.3 . . ?
O9 C51 H51B 110.3 . . ?
O9 C51 C52 107.13(12) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 110.3 . . ?
O10 C53 H53B 110.3 . . ?
O10 C53 C54 107.29(12) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 C48 112.68(11) . . ?
C1 C55 H55A 109.1 . . ?
C1 C55 H55B 109.1 . . ?
C48 C55 H55A 109.1 . . ?
C48 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N1 C57 H57A 109.0 . . ?
N1 C57 H57B 109.0 . . ?
N1 C57 C58 112.90(15) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 C59 110.55(14) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.34(14) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C59 C60 C61 112.25(14) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C60 C61 C62 114.82(15) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 112.68(16) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.63(18) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
N2 C64 C63 111.68(17) . . ?
N2 C64 H64A 109.3 . . ?
N2 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?

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
O1 C2 C3 C4 176.71(13) . . . . ?
O2 C5 C6 C1 178.46(13) . . . . ?
O3 C13 C14 C15 179.05(13) . . . . ?
O4 C16 C17 C12 -179.32(13) . . . . ?
O5 C24 C25 C26 -179.41(12) . . . . ?
O6 C27 C28 C23 -179.84(12) . . . . ?
O7 C35 C36 C37 -178.15(12) . . . . ?
O8 C38 C39 C34 179.53(12) . . . . ?
O9 C46 C47 C48 -176.93(12) . . . . ?
O10 C49 C50 C45 -178.98(12) . . . . ?
N1 C57 C58 C59 177.08(14) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C2 O1 C7 C8 -167.31(15) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C1 C55 C48 82.68(16) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C2 C3 C4 C11 178.53(13) . . . . ?
C3 C4 C5 O2 -178.46(12) . . . . ?
C3 C4 C5 C6 2.7(2) . . . . ?
C3 C4 C11 C12 -82.63(17) . . . . ?
C4 C5 C6 C1 -2.7(2) . . . . ?
C4 C11 C12 C13 90.01(17) . . . . ?
C4 C11 C12 C17 -86.73(17) . . . . ?
C5 O2 C9 C10 -74.34(18) . . . . ?
C5 C4 C11 C12 95.83(16) . . . . ?
C6 C1 C2 O1 -176.76(12) . . . . ?
C6 C1 C2 C3 2.8(2) . . . . ?
C6 C1 C55 C48 -98.63(15) . . . . ?
C7 O1 C2 C1 166.82(14) . . . . ?
C7 O1 C2 C3 -12.7(2) . . . . ?
C9 O2 C5 C4 114.80(16) . . . . ?
C9 O2 C5 C6 -66.32(18) . . . . ?
C11 C4 C5 O2 3.0(2) . . . . ?
C11 C4 C5 C6 -175.82(13) . . . . ?
C11 C12 C13 O3 5.4(2) . . . . ?
C11 C12 C13 C14 -174.44(13) . . . . ?
C11 C12 C17 C16 174.96(13) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 O3 C18 C19 -174.0(2) . . . . ?
C13 C12 C17 C16 -1.9(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C13 C14 C15 C22 178.22(13) . . . . ?
C14 C15 C16 O4 -179.39(12) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C14 C15 C22 C23 -89.83(15) . . . . ?
C15 C16 C17 C12 0.1(2) . . . . ?
C15 C22 C23 C24 92.41(16) . . . . ?
C15 C22 C23 C28 -87.64(16) . . . . ?
C16 O4 C20 C21 178.33(15) . . . . ?
C16 C15 C22 C23 89.00(16) . . . . ?
C17 C12 C13 O3 -177.81(12) . . . . ?
C17 C12 C13 C14 2.4(2) . . . . ?
C18 O3 C13 C12 173.90(16) . . . . ?
C18 O3 C13 C14 -6.3(2) . . . . ?
C20 O4 C16 C15 173.99(14) . . . . ?
C20 O4 C16 C17 -6.6(2) . . . . ?
C22 C15 C16 O4 1.76(19) . . . . ?
C22 C15 C16 C17 -177.71(12) . . . . ?
C22 C23 C24 O5 -0.81(19) . . . . ?
C22 C23 C24 C25 178.12(12) . . . . ?
C22 C23 C28 C27 -179.30(12) . . . . ?
C23 C24 C25 C26 1.7(2) . . . . ?
C24 O5 C29 C30 173.75(12) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
C24 C25 C26 C27 -0.41(19) . . . . ?
C24 C25 C26 C33 178.50(12) . . . . ?
C25 C26 C27 O6 179.69(11) . . . . ?
C25 C26 C27 C28 -0.77(19) . . . . ?
C25 C26 C33 C34 -89.05(15) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C26 C33 C34 C35 86.01(15) . . . . ?
C26 C33 C34 C39 -91.96(15) . . . . ?
C27 O6 C31 C32 -172.93(13) . . . . ?
C27 C26 C33 C34 89.84(15) . . . . ?
C28 C23 C24 O5 179.23(11) . . . . ?
C28 C23 C24 C25 -1.8(2) . . . . ?
C29 O5 C24 C23 -175.07(12) . . . . ?
C29 O5 C24 C25 6.0(2) . . . . ?
C31 O6 C27 C26 169.56(12) . . . . ?
C31 O6 C27 C28 -9.96(19) . . . . ?
C33 C26 C27 O6 0.78(18) . . . . ?
C33 C26 C27 C28 -179.68(12) . . . . ?
C33 C34 C35 O7 1.38(18) . . . . ?
C33 C34 C35 C36 -176.79(12) . . . . ?
C33 C34 C39 C38 177.51(12) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C35 O7 C40 C41 -175.75(13) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
C35 C36 C37 C38 -1.6(2) . . . . ?
C35 C36 C37 C44 174.44(12) . . . . ?
C36 C37 C38 O8 -178.44(11) . . . . ?
C36 C37 C38 C39 2.3(2) . . . . ?
C36 C37 C44 C45 -89.54(15) . . . . ?
C37 C38 C39 C34 -1.3(2) . . . . ?
C37 C44 C45 C46 89.51(15) . . . . ?
C37 C44 C45 C50 -88.81(15) . . . . ?
C38 O8 C42 C43 -174.94(17) . . . . ?
C38 C37 C44 C45 86.43(15) . . . . ?
C39 C34 C35 O7 179.39(11) . . . . ?
C39 C34 C35 C36 1.23(19) . . . . ?
C40 O7 C35 C34 174.19(12) . . . . ?
C40 O7 C35 C36 -7.7(2) . . . . ?
C42 O8 C38 C37 172.78(14) . . . . ?
C42 O8 C38 C39 -8.0(2) . . . . ?
C44 C37 C38 O8 5.52(19) . . . . ?
C44 C37 C38 C39 -173.71(12) . . . . ?
C44 C45 C46 O9 -0.79(18) . . . . ?
C44 C45 C46 C47 179.85(12) . . . . ?
C44 C45 C50 C49 178.26(12) . . . . ?
C45 C46 C47 C48 2.4(2) . . . . ?
C46 O9 C51 C52 174.52(12) . . . . ?
C46 C45 C50 C49 -0.1(2) . . . . ?
C46 C47 C48 C49 -1.0(2) . . . . ?
C46 C47 C48 C55 177.55(12) . . . . ?
C47 C48 C49 O10 179.50(11) . . . . ?
C47 C48 C49 C50 -0.91(19) . . . . ?
C47 C48 C55 C1 -85.37(15) . . . . ?
C48 C49 C50 C45 1.5(2) . . . . ?
C49 O10 C53 C54 -173.87(12) . . . . ?
C49 C48 C55 C1 93.13(15) . . . . ?
C50 C45 C46 O9 177.56(11) . . . . ?
C50 C45 C46 C47 -1.79(19) . . . . ?
C51 O9 C46 C45 -176.74(11) . . . . ?
C51 O9 C46 C47 2.59(19) . . . . ?
C53 O10 C49 C48 176.36(12) . . . . ?
C53 O10 C49 C50 -3.2(2) . . . . ?
C55 C1 C2 O1 1.97(19) . . . . ?
C55 C1 C2 C3 -178.50(13) . . . . ?
C55 C1 C6 C5 -178.81(12) . . . . ?
C55 C48 C49 O10 0.98(18) . . . . ?
C55 C48 C49 C50 -179.43(12) . . . . ?
C57 C58 C59 C60 176.89(15) . . . . ?
C58 C59 C60 C61 177.34(15) . . . . ?
C59 C60 C61 C62 175.84(15) . . . . ?
C60 C61 C62 C63 54.2(2) . . . . ?
C61 C62 C63 C64 171.40(18) . . . . ?
C62 C63 C64 N2 -64.2(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_etp5a+c10dinc+fib-2-1-2-150k
_database_code_depnum_ccdc_archive 'CCDC 2167173'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H70 O10, C12 H20 N2'
_chemical_formula_sum            'C67 H90 N2 O10'
_chemical_formula_weight         1083.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C67H90N2O10
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.23130(10)
_cell_length_b                   22.6354(2)
_cell_length_c                   20.6987(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5510(10)
_cell_angle_gamma                90
_cell_volume                     6094.36(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30344
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.4010
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 2 0.1080
4 -5 -4 0.1051
5 -5 -2 0.1290
0 -1 0 0.0872
1 -1 5 0.1744
-1 1 -5 0.1764
5 2 -4 0.1370
0 -1 5 0.1667
0 1 0 0.0802

_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9964 -1.9997 2.0051 -0.0414 0.0366 -0.5966
3.9978 -5.0008 -4.0052 -0.4375 -0.1263 0.4147
4.9986 -5.0021 -2.0068 -0.4217 0.0497 0.5255
0.0003 -1.0003 -0.0002 -0.0662 0.0123 -0.0102
1.0029 -1.0030 4.9974 -0.0080 0.4115 0.0950
-1.0029 1.0030 -4.9974 0.0080 -0.4115 -0.0950
4.9952 2.0007 -4.0047 0.0131 -0.1853 0.6003
0.0033 -1.0027 4.9986 0.0046 0.3841 -0.0195
-0.0003 1.0003 0.0002 0.0662 -0.0123 0.0102

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.552
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   1.00   0.50    0.36    --  -40.91 116.00-146.00  168
  2  ω   -105.00 -53.00   0.50    0.36    --  -40.91-162.00 -24.00  104
  3  ω   -111.00 -27.00   0.50    0.36    --  -40.91 162.00   2.00  168
  4  ω     54.00 105.00   0.50    0.36    --   40.91 162.00   2.00  102
  5  ω     -1.00  84.00   0.50    0.36    --   40.91-116.00 125.00  170
  6  ω     27.00 112.00   0.50    0.36    --   40.91-162.00 -24.00  170
  7  ω     32.00 108.00   0.50    1.44    --   96.59-116.00 125.00  152
  8  ω     53.00 156.00   0.50    1.44    --   96.59 162.00   2.00  206
  9  ω     81.00 157.00   0.50    1.44    --   96.59 116.00-146.00  152
 10  ω     32.00 136.00   0.50    1.44    --   96.59-162.00 -24.00  208
 11  ω    -97.00 -14.00   0.50    0.36    --  -40.91 138.00  90.00  166
 12  ω    -50.00  27.00   0.50    0.36    --  -40.91  25.00   0.00  154
 13  ω   -104.00 -25.00   0.50    0.36    --  -40.91 -50.00   0.00  158
 14  ω   -104.00 -25.00   0.50    0.36    --  -40.91 -50.00 -90.00  158
 15  ω    -57.00  22.00   0.50    0.36    --  -40.91  50.00-180.00  158
 16  ω     29.00 105.00   0.50    0.36    --   40.91  37.00-150.00  152
 17  ω    -23.00  53.00   0.50    0.36    --   40.91 -37.00   0.00  152
 18  ω     26.00  51.00   0.50    0.36    --   40.91 -37.00-120.00   50
 19  ω    -13.00  15.00   0.50    0.36    --   40.91 -37.00-120.00   56
 20  ω     48.00  74.00   0.50    0.36    --   40.91-138.00-180.00   52
 21  ω     34.00 123.00   0.50    1.44    --   96.59-144.00 -60.00  178
 22  ω     38.00  91.00   0.50    1.44    --   96.59 -96.00 -60.00  106
 23  ω     76.00 107.00   0.50    1.44    --   96.59-117.00-180.00   62
 24  ω     77.00 103.00   0.50    1.44    --   96.59 -33.00-120.00   52
 25  ω     88.00 155.00   0.50    1.44    --   96.59  25.00  30.00  134
 26  ω     72.00  98.00   0.50    1.44    --   96.59 -96.00-180.00   52
 27  ω     27.00  86.00   0.50    1.44    --   96.59 -96.00 120.00  118
 28  ω    116.00 157.00   0.50    1.44    --   96.59  96.00-180.00   82
 29  ω     85.00 111.00   0.50    1.44    --   96.59  96.00-180.00   52
 30  ω     33.00 108.00   0.50    1.44    --   96.59 -59.00 -60.00  150
 31  ω     77.00 157.00   0.50    1.44    --   96.59  68.00-150.00  160
 32  ω     39.00 109.00   0.50    1.44    --   96.59 -59.00  90.00  140
 33  ω     36.00 110.00   0.50    1.44    --   96.59 -17.00  60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124866000
_diffrn_orient_matrix_UB_12      0.0661331000
_diffrn_orient_matrix_UB_13      0.0141867000
_diffrn_orient_matrix_UB_21      0.0274582000
_diffrn_orient_matrix_UB_22      -0.0123337000
_diffrn_orient_matrix_UB_23      0.0743534000
_diffrn_orient_matrix_UB_31      0.1145465000
_diffrn_orient_matrix_UB_32      0.0101909000
_diffrn_orient_matrix_UB_33      -0.0019402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9586
_reflns_number_total             11105
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         11105
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.071
_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)+(0.0942P)²+3.4113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C57-N1
 1.42 with sigma of 0.02
 N2-C67
 1.15 with sigma of 0.02
 N2-C66
 1.42 with sigma of 0.02
 N1-C56
 1.15 with sigma of 0.02
2. Rigid body (RIGU) restrains
 C57, N1, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, N2, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C58, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C65, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C60, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C19(H19A,H19B), C20(H20A,H20B),
 C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C41(H41A,H41B),
  C42(H42A,H42B), C44(H44A,H44B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C66(H66A,H66B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
 C47(H47), C50(H50)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C43(H43A,
 H43B,H43C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C)
;
_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
O1 O 0.49068(10) 0.65223(7) 0.33873(6) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.76120(10) 0.70906(7) 0.17328(6) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.35287(10) 0.70315(6) 0.10416(7) 0.0333(3) Uani 1 1 d . . . . .
O4 O 0.59525(10) 0.88514(6) 0.03957(7) 0.0324(3) Uani 1 1 d . . . . .
O5 O 0.22262(10) 0.90952(6) 0.09841(7) 0.0370(3) Uani 1 1 d . . . . .
O6 O 0.55020(10) 1.05639(6) 0.19534(6) 0.0324(3) Uani 1 1 d . . . . .
O7 O 0.26641(10) 0.99226(7) 0.33377(7) 0.0389(3) Uani 1 1 d . . . . .
O8 O 0.68615(11) 0.99668(7) 0.42648(7) 0.0394(3) Uani 1 1 d . . . . .
O9 O 0.43858(10) 0.82373(6) 0.48020(7) 0.0355(3) Uani 1 1 d . . . . .
O10 O 0.81700(10) 0.78723(6) 0.40872(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.2119(2) 0.78510(15) 0.28413(13) 0.0758(7) Uani 1 1 d D . . . .
N2 N 0.92682(19) 1.02204(11) 0.11756(17) 0.0740(7) Uani 1 1 d D . . . .
C1 C 0.65415(14) 0.68453(8) 0.32486(8) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.55550(14) 0.66626(8) 0.29592(9) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.52733(14) 0.66287(8) 0.22780(9) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.461433 0.650360 0.209286 0.033 Uiso 1 1 calc R U . . .
C4 C 0.59609(14) 0.67788(8) 0.18688(8) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.69517(14) 0.69548(8) 0.21567(9) 0.0266(4) Uani 1 1 d . . . . .
C6 C 0.72295(14) 0.69901(8) 0.28398(9) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.788937 0.711331 0.302549 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33535(17) 0.62241(11) 0.36937(11) 0.0454(5) Uani 1 1 d . . . . .
H7A H 0.265592 0.610601 0.353304 0.068 Uiso 1 1 calc R U . . .
H7B H 0.335885 0.658213 0.394304 0.068 Uiso 1 1 calc R U . . .
H7C H 0.370311 0.591853 0.396948 0.068 Uiso 1 1 calc R U . . .
C8 C 0.38911(15) 0.63273(10) 0.31220(10) 0.0352(4) Uani 1 1 d . . . . .
H8A H 0.391356 0.596482 0.287510 0.042 Uiso 1 1 calc R U . . .
H8B H 0.352998 0.662481 0.283020 0.042 Uiso 1 1 calc R U . . .
C9 C 0.86616(15) 0.72030(12) 0.20165(11) 0.0439(5) Uani 1 1 d . . . . .
H9A H 0.895542 0.686517 0.227243 0.053 Uiso 1 1 calc R U . . .
H9B H 0.871198 0.754448 0.230370 0.053 Uiso 1 1 calc R U . . .
C10 C 0.92259(19) 0.73156(17) 0.14590(13) 0.0681(9) Uani 1 1 d . . . . .
H10A H 0.919227 0.696954 0.118784 0.102 Uiso 1 1 calc R U . . .
H10B H 0.993172 0.740707 0.163322 0.102 Uiso 1 1 calc R U . . .
H10C H 0.891341 0.764202 0.120083 0.102 Uiso 1 1 calc R U . . .
C11 C 0.56099(14) 0.67830(8) 0.11288(8) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.619095 0.669888 0.091783 0.032 Uiso 1 1 calc R U . . .
H11B H 0.510085 0.647545 0.100477 0.032 Uiso 1 1 calc R U . . .
C12 C 0.51510(14) 0.73758(8) 0.08926(8) 0.0255(4) Uani 1 1 d . . . . .
C13 C 0.41026(14) 0.74879(8) 0.08591(8) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.36956(14) 0.80384(8) 0.06556(8) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.299404 0.810395 0.062207 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43197(14) 0.84924(8) 0.05015(8) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.53697(14) 0.83833(8) 0.05453(8) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.57712(14) 0.78274(8) 0.07311(8) 0.0269(4) Uani 1 1 d . . . . .
H17 H 0.646789 0.775697 0.074744 0.032 Uiso 1 1 calc R U . . .
C18 C 0.20550(17) 0.65949(11) 0.13259(11) 0.0425(5) Uani 1 1 d . . . . .
H18A H 0.221343 0.625660 0.108298 0.064 Uiso 1 1 calc R U . . .
H18B H 0.132308 0.662884 0.128675 0.064 Uiso 1 1 calc R U . . .
H18C H 0.236404 0.654959 0.178032 0.064 Uiso 1 1 calc R U . . .
C19 C 0.24684(14) 0.71413(9) 0.10564(9) 0.0307(4) Uani 1 1 d . . . . .
H19A H 0.209406 0.722335 0.061735 0.037 Uiso 1 1 calc R U . . .
H19B H 0.240015 0.747835 0.133465 0.037 Uiso 1 1 calc R U . . .
C20 C 0.69931(14) 0.87423(9) 0.03392(10) 0.0336(4) Uani 1 1 d . . . . .
H20A H 0.702787 0.842810 0.002541 0.040 Uiso 1 1 calc R U . . .
H20B H 0.739124 0.862562 0.076094 0.040 Uiso 1 1 calc R U . . .
C21 C 0.74088(16) 0.93091(10) 0.01086(11) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.704368 0.940304 -0.032388 0.060 Uiso 1 1 calc R U . . .
H21B H 0.812650 0.926218 0.009756 0.060 Uiso 1 1 calc R U . . .
H21C H 0.732087 0.962297 0.040529 0.060 Uiso 1 1 calc R U . . .
C22 C 0.38699(14) 0.90977(8) 0.03143(8) 0.0269(4) Uani 1 1 d . . . . .
H22A H 0.427360 0.929081 0.002895 0.032 Uiso 1 1 calc R U . . .
H22B H 0.317433 0.905279 0.007122 0.032 Uiso 1 1 calc R U . . .
C23 C 0.38528(14) 0.94831(8) 0.09108(8) 0.0257(4) Uani 1 1 d . . . . .
C24 C 0.30175(14) 0.94737(8) 0.12396(9) 0.0281(4) Uani 1 1 d . . . . .
C25 C 0.30111(14) 0.98317(8) 0.17833(9) 0.0296(4) Uani 1 1 d . . . . .
H25 H 0.244924 0.982089 0.199512 0.036 Uiso 1 1 calc R U . . .
C26 C 0.38323(14) 1.02076(8) 0.20177(9) 0.0283(4) Uani 1 1 d . . . . .
C27 C 0.46669(14) 1.02117(8) 0.16938(9) 0.0266(4) Uani 1 1 d . . . . .
C28 C 0.46743(14) 0.98504(8) 0.11506(8) 0.0265(4) Uani 1 1 d . . . . .
H28 H 0.524220 0.985558 0.094415 0.032 Uiso 1 1 calc R U . . .
C29 C 0.05368(19) 0.87235(14) 0.08255(16) 0.0641(8) Uani 1 1 d . . . . .
H29A H 0.043135 0.884700 0.037442 0.096 Uiso 1 1 calc R U . . .
H29B H -0.010432 0.873821 0.097967 0.096 Uiso 1 1 calc R U . . .
H29C H 0.079694 0.832660 0.086104 0.096 Uiso 1 1 calc R U . . .
C30 C 0.13006(17) 0.91296(12) 0.12359(14) 0.0506(6) Uani 1 1 d . . . . .
H30A H 0.104330 0.953183 0.120795 0.061 Uiso 1 1 calc R U . . .
H30B H 0.141868 0.900735 0.169271 0.061 Uiso 1 1 calc R U . . .
C31 C 0.58939(16) 1.09330(10) 0.14934(10) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.603741 1.069189 0.113342 0.046 Uiso 1 1 calc R U . . .
H31B H 0.653570 1.110962 0.170865 0.046 Uiso 1 1 calc R U . . .
C32 C 0.51604(19) 1.14107(11) 0.12251(11) 0.0487(6) Uani 1 1 d . . . . .
H32A H 0.546824 1.165857 0.093826 0.073 Uiso 1 1 calc R U . . .
H32B H 0.499847 1.164305 0.158055 0.073 Uiso 1 1 calc R U . . .
H32C H 0.454227 1.123816 0.098365 0.073 Uiso 1 1 calc R U . . .
C33 C 0.38254(16) 1.05878(9) 0.26182(9) 0.0317(4) Uani 1 1 d . . . . .
H33A H 0.312285 1.069340 0.264244 0.038 Uiso 1 1 calc R U . . .
H33B H 0.420340 1.094947 0.258010 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43083(15) 1.02646(8) 0.32418(9) 0.0292(4) Uani 1 1 d . . . . .
C35 C 0.37105(14) 0.99130(9) 0.35782(9) 0.0304(4) Uani 1 1 d . . . . .
C36 C 0.41694(14) 0.95789(8) 0.41158(9) 0.0296(4) Uani 1 1 d . . . . .
H36 H 0.376206 0.934068 0.432979 0.035 Uiso 1 1 calc R U . . .
C37 C 0.52249(14) 0.95939(8) 0.43395(9) 0.0278(4) Uani 1 1 d . . . . .
C38 C 0.58208(14) 0.99604(9) 0.40159(9) 0.0301(4) Uani 1 1 d . . . . .
C39 C 0.53598(15) 1.02902(8) 0.34724(9) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.576481 1.053192 0.326053 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0923(2) 0.97551(18) 0.33709(17) 0.0804(11) Uani 1 1 d . . . . .
H40A H 0.081717 0.963700 0.291801 0.121 Uiso 1 1 calc R U . . .
H40B H 0.080503 1.017206 0.339742 0.121 Uiso 1 1 calc R U . . .
H40C H 0.045425 0.954508 0.359072 0.121 Uiso 1 1 calc R U . . .
C41 C 0.20143(17) 0.96151(13) 0.36957(13) 0.0518(6) Uani 1 1 d . . . . .
H41A H 0.213937 0.974342 0.415051 0.062 Uiso 1 1 calc R U . . .
H41B H 0.213903 0.919329 0.368413 0.062 Uiso 1 1 calc R U . . .
C42 C 0.74961(17) 1.03410(11) 0.39621(12) 0.0456(5) Uani 1 1 d . . . . .
H42A H 0.729185 1.075007 0.399274 0.055 Uiso 1 1 calc R U . . .
H42B H 0.743917 1.023931 0.350162 0.055 Uiso 1 1 calc R U . . .
C43 C 0.85853(18) 1.02526(12) 0.43204(15) 0.0569(7) Uani 1 1 d . . . . .
H43A H 0.904518 1.047846 0.410853 0.085 Uiso 1 1 calc R U . . .
H43B H 0.876113 0.984152 0.431319 0.085 Uiso 1 1 calc R U . . .
H43C H 0.864264 1.038171 0.476742 0.085 Uiso 1 1 calc R U . . .
C44 C 0.57142(14) 0.92068(8) 0.49086(9) 0.0288(4) Uani 1 1 d . . . . .
H44A H 0.632577 0.940016 0.514522 0.035 Uiso 1 1 calc R U . . .
H44B H 0.523777 0.915766 0.520933 0.035 Uiso 1 1 calc R U . . .
C45 C 0.60022(14) 0.86057(8) 0.46781(8) 0.0267(4) Uani 1 1 d . . . . .
C46 C 0.53260(13) 0.81291(8) 0.46260(8) 0.0268(4) Uani 1 1 d . . . . .
C47 C 0.56108(13) 0.75812(8) 0.44136(8) 0.0266(4) Uani 1 1 d . . . . .
H47 H 0.515507 0.726585 0.439034 0.032 Uiso 1 1 calc R U . . .
C48 C 0.65667(13) 0.74955(8) 0.42347(8) 0.0251(4) Uani 1 1 d . . . . .
C49 C 0.72376(13) 0.79776(8) 0.42773(8) 0.0267(4) Uani 1 1 d . . . . .
C50 C 0.69582(14) 0.85186(8) 0.45015(8) 0.0270(4) Uani 1 1 d . . . . .
H50 H 0.741983 0.883180 0.453515 0.032 Uiso 1 1 calc R U . . .
C51 C 0.26290(17) 0.80459(12) 0.47974(13) 0.0507(6) Uani 1 1 d . . . . .
H51A H 0.243783 0.838571 0.452492 0.076 Uiso 1 1 calc R U . . .
H51B H 0.272441 0.815959 0.525132 0.076 Uiso 1 1 calc R U . . .
H51C H 0.209560 0.775379 0.470810 0.076 Uiso 1 1 calc R U . . .
C52 C 0.36147(15) 0.77928(10) 0.46530(10) 0.0360(4) Uani 1 1 d . . . . .
H52A H 0.380911 0.744461 0.492002 0.043 Uiso 1 1 calc R U . . .
H52B H 0.353013 0.768107 0.419384 0.043 Uiso 1 1 calc R U . . .
C53 C 0.89171(15) 0.83330(10) 0.41996(11) 0.0373(5) Uani 1 1 d . . . . .
H53A H 0.906686 0.843605 0.466212 0.045 Uiso 1 1 calc R U . . .
H53B H 0.866359 0.868213 0.394983 0.045 Uiso 1 1 calc R U . . .
C54 C 0.98685(18) 0.81050(12) 0.39822(16) 0.0599(7) Uani 1 1 d . . . . .
H54A H 0.971521 0.801607 0.352117 0.090 Uiso 1 1 calc R U . . .
H54B H 1.010000 0.775336 0.422395 0.090 Uiso 1 1 calc R U . . .
H54C H 1.039781 0.840010 0.406285 0.090 Uiso 1 1 calc R U . . .
C55 C 0.68520(14) 0.68999(8) 0.39898(8) 0.0265(4) Uani 1 1 d . . . . .
H55A H 0.651602 0.659160 0.419816 0.032 Uiso 1 1 calc R U . . .
H55B H 0.758876 0.684336 0.411376 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1517(3) 0.7493(2) 0.2843(2) 0.1015(13) Uani 1 1 d D . . . .
C57 C 0.2798(2) 0.82142(16) 0.28968(17) 0.0719(8) Uani 1 1 d D . . . .
H57A H 0.296623 0.832437 0.335682 0.086 Uiso 1 1 calc R U . . .
H57B H 0.252079 0.856339 0.265584 0.086 Uiso 1 1 calc R U . . .
C58 C 0.3792(3) 0.80596(16) 0.26754(17) 0.0740(8) Uani 1 1 d . . . . .
H58A H 0.409705 0.771887 0.292119 0.089 Uiso 1 1 calc R U . . .
H58B H 0.364429 0.795181 0.221418 0.089 Uiso 1 1 calc R U . . .
C59 C 0.4526(2) 0.85415(13) 0.27659(14) 0.0596(6) Uani 1 1 d . . . . .
H59A H 0.468877 0.864293 0.322867 0.072 Uiso 1 1 calc R U . . .
H59B H 0.421706 0.888533 0.252865 0.072 Uiso 1 1 calc R U . . .
C60 C 0.5493(2) 0.83906(13) 0.25320(14) 0.0599(6) Uani 1 1 d . . . . .
H60A H 0.531891 0.828194 0.207172 0.072 Uiso 1 1 calc R U . . .
H60B H 0.579314 0.804575 0.277160 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6299(2) 0.88725(12) 0.26034(13) 0.0571(6) Uani 1 1 d . . . . .
H61A H 0.599831 0.921868 0.236653 0.069 Uiso 1 1 calc R U . . .
H61B H 0.647879 0.897891 0.306408 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7249(3) 0.87197(13) 0.23652(18) 0.0703(8) Uani 1 1 d . . . . .
H62A H 0.706157 0.860539 0.190717 0.084 Uiso 1 1 calc R U . . .
H62B H 0.754807 0.837559 0.260666 0.084 Uiso 1 1 calc R U . . .
C63 C 0.8086(2) 0.92005(14) 0.24184(17) 0.0660(7) Uani 1 1 d . . . . .
H63A H 0.832393 0.929335 0.287866 0.079 Uiso 1 1 calc R U . . .
H63B H 0.866610 0.904412 0.224633 0.079 Uiso 1 1 calc R U . . .
C64 C 0.7736(2) 0.97487(13) 0.20641(15) 0.0616(7) Uani 1 1 d . . . . .
H64A H 0.716770 0.991128 0.224317 0.074 Uiso 1 1 calc R U . . .
H64B H 0.748450 0.965555 0.160547 0.074 Uiso 1 1 calc R U . . .
C65 C 0.8557(2) 1.02024(14) 0.2107(2) 0.0780(9) Uani 1 1 d . . . . .
H65A H 0.824713 1.057084 0.193144 0.094 Uiso 1 1 calc R U . . .
H65B H 0.884830 1.026736 0.256632 0.094 Uiso 1 1 calc R U . . .
C66 C 0.9382(2) 1.00556(15) 0.17618(19) 0.0766(9) Uani 1 1 d D . . . .
H66A H 1.001295 1.022787 0.200018 0.092 Uiso 1 1 calc R U . . .
H66B H 0.947016 0.963002 0.177361 0.092 Uiso 1 1 calc R U . . .
C67 C 0.9270(3) 1.03562(15) 0.0657(2) 0.0800(9) Uani 1 1 d D . . . .


_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
O1 C2 1.378(2) . ?
O1 C8 1.425(2) . ?
O2 C5 1.381(2) . ?
O2 C9 1.428(2) . ?
O3 C13 1.375(2) . ?
O3 C19 1.431(2) . ?
O4 C16 1.379(2) . ?
O4 C20 1.424(2) . ?
O5 C24 1.381(2) . ?
O5 C30 1.418(3) . ?
O6 C27 1.388(2) . ?
O6 C31 1.433(2) . ?
O7 C35 1.383(2) . ?
O7 C41 1.416(3) . ?
O8 C38 1.379(2) . ?
O8 C42 1.417(3) . ?
O9 C46 1.381(2) . ?
O9 C52 1.426(2) . ?
O10 C49 1.383(2) . ?
O10 C53 1.426(2) . ?
N1 C56 1.136(5) . ?
N1 C57 1.208(4) . ?
N2 C66 1.252(4) . ?
N2 C67 1.116(4) . ?
C1 C2 1.395(3) . ?
C1 C6 1.391(3) . ?
C1 C55 1.519(2) . ?
C2 C3 1.393(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(3) . ?
C4 C5 1.395(3) . ?
C4 C11 1.517(2) . ?
C5 C6 1.396(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.506(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(2) . ?
C12 C13 1.399(3) . ?
C12 C17 1.389(3) . ?
C13 C14 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 C16 1.398(3) . ?
C15 C22 1.516(2) . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.501(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.515(2) . ?
C23 C24 1.400(3) . ?
C23 C28 1.386(3) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(3) . ?
C26 C27 1.393(3) . ?
C26 C33 1.513(3) . ?
C27 C28 1.392(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.508(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.491(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(3) . ?
C37 C38 1.397(3) . ?
C37 C44 1.515(3) . ?
C38 C39 1.394(3) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C41 1.510(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.514(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.394(3) . ?
C46 C47 1.391(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(3) . ?
C48 C49 1.399(3) . ?
C48 C55 1.512(3) . ?
C49 C50 1.384(3) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.504(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.503(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.511(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.450(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.487(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.514(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.473(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.543(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.472(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.485(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.449(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?

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
C2 O1 C8 118.51(14) . . ?
C5 O2 C9 117.32(15) . . ?
C13 O3 C19 117.92(14) . . ?
C16 O4 C20 118.29(15) . . ?
C24 O5 C30 118.06(16) . . ?
C27 O6 C31 115.88(14) . . ?
C35 O7 C41 117.88(16) . . ?
C38 O8 C42 118.23(16) . . ?
C46 O9 C52 117.48(15) . . ?
C49 O10 C53 117.09(15) . . ?
C56 N1 C57 174.0(4) . . ?
C67 N2 C66 172.9(4) . . ?
C2 C1 C55 121.10(16) . . ?
C6 C1 C2 118.27(16) . . ?
C6 C1 C55 120.61(16) . . ?
O1 C2 C1 115.82(15) . . ?
O1 C2 C3 123.73(16) . . ?
C3 C2 C1 120.45(17) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.49(16) . . ?
C3 C4 C11 120.13(16) . . ?
C5 C4 C11 121.29(16) . . ?
O2 C5 C4 116.51(16) . . ?
O2 C5 C6 123.40(16) . . ?
C4 C5 C6 120.09(16) . . ?
C1 C6 C5 121.48(17) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O1 C8 C7 107.03(16) . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C10 107.23(18) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.4 . . ?
C4 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C4 111.20(14) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C13 C12 C11 120.74(16) . . ?
C17 C12 C11 120.62(16) . . ?
C17 C12 C13 118.58(17) . . ?
O3 C13 C12 116.25(16) . . ?
O3 C13 C14 123.59(16) . . ?
C14 C13 C12 120.16(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.18(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.63(17) . . ?
C14 C15 C22 120.30(16) . . ?
C16 C15 C22 121.04(16) . . ?
O4 C16 C15 116.09(16) . . ?
O4 C16 C17 123.77(16) . . ?
C17 C16 C15 120.14(17) . . ?
C12 C17 C16 121.27(17) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O3 C19 C18 106.88(16) . . ?
O3 C19 H19A 110.3 . . ?
O3 C19 H19B 110.3 . . ?
C18 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
O4 C20 C21 107.02(16) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C15 112.08(14) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.20(16) . . ?
C28 C23 C22 120.62(16) . . ?
C28 C23 C24 118.17(16) . . ?
O5 C24 C23 115.71(16) . . ?
O5 C24 C25 123.77(17) . . ?
C25 C24 C23 120.51(17) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.20(17) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C33 120.74(17) . . ?
C27 C26 C25 118.17(17) . . ?
C27 C26 C33 121.07(17) . . ?
O6 C27 C26 117.53(16) . . ?
O6 C27 C28 121.83(16) . . ?
C28 C27 C26 120.56(17) . . ?
C23 C28 C27 121.37(17) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O5 C30 C29 107.1(2) . . ?
O5 C30 H30A 110.3 . . ?
O5 C30 H30B 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
O6 C31 H31A 109.1 . . ?
O6 C31 H31B 109.1 . . ?
O6 C31 C32 112.35(18) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.4 . . ?
C26 C33 H33B 109.4 . . ?
C26 C33 C34 111.05(15) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 120.68(17) . . ?
C39 C34 C33 120.77(17) . . ?
C39 C34 C35 118.49(17) . . ?
O7 C35 C34 115.67(17) . . ?
O7 C35 C36 123.96(18) . . ?
C36 C35 C34 120.37(18) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.25(18) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.42(17) . . ?
C36 C37 C44 120.36(17) . . ?
C38 C37 C44 121.19(17) . . ?
O8 C38 C37 116.08(17) . . ?
O8 C38 C39 123.73(18) . . ?
C39 C38 C37 120.19(18) . . ?
C34 C39 C38 121.22(18) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
O7 C41 C40 106.6(2) . . ?
O7 C41 H41A 110.4 . . ?
O7 C41 H41B 110.4 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O8 C42 H42A 110.3 . . ?
O8 C42 H42B 110.3 . . ?
O8 C42 C43 107.07(19) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.3 . . ?
C37 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C37 111.79(14) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 121.70(16) . . ?
C46 C45 C50 118.11(17) . . ?
C50 C45 C44 120.19(17) . . ?
O9 C46 C45 116.05(16) . . ?
O9 C46 C47 123.44(17) . . ?
C47 C46 C45 120.51(16) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.29(17) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 118.05(17) . . ?
C47 C48 C55 120.48(16) . . ?
C49 C48 C55 121.47(16) . . ?
O10 C49 C48 115.87(16) . . ?
O10 C49 C50 123.73(17) . . ?
C50 C49 C48 120.41(16) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.62(17) . . ?
C49 C50 H50 119.2 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O9 C52 C51 107.50(18) . . ?
O9 C52 H52A 110.2 . . ?
O9 C52 H52B 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O10 C53 H53A 110.3 . . ?
O10 C53 H53B 110.3 . . ?
O10 C53 C54 107.07(18) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 H55A 109.2 . . ?
C1 C55 H55B 109.2 . . ?
C48 C55 C1 111.91(14) . . ?
C48 C55 H55A 109.2 . . ?
C48 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
N1 C57 H57A 107.5 . . ?
N1 C57 H57B 107.5 . . ?
N1 C57 C58 119.2(3) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 112.7(3) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
C58 C59 C60 112.4(3) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C59 C60 C61 115.8(2) . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C60 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 C60 115.3(2) . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 108.0 . . ?
C61 C62 H62B 108.0 . . ?
C61 C62 C63 117.1(3) . . ?
H62A C62 H62B 107.3 . . ?
C63 C62 H62A 108.0 . . ?
C63 C62 H62B 108.0 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.7(2) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C63 C64 C65 113.2(3) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 114.9(3) . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
N2 C66 C65 116.2(3) . . ?
N2 C66 H66A 108.2 . . ?
N2 C66 H66B 108.2 . . ?
C65 C66 H66A 108.2 . . ?
C65 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?

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
O1 C2 C3 C4 179.73(17) . . . . ?
O2 C5 C6 C1 -179.57(17) . . . . ?
O3 C13 C14 C15 177.39(16) . . . . ?
O4 C16 C17 C12 178.34(16) . . . . ?
O5 C24 C25 C26 -179.74(17) . . . . ?
O6 C27 C28 C23 177.43(16) . . . . ?
O7 C35 C36 C37 -179.14(17) . . . . ?
O8 C38 C39 C34 179.73(17) . . . . ?
O9 C46 C47 C48 179.34(16) . . . . ?
O10 C49 C50 C45 178.99(16) . . . . ?
N1 C57 C58 C59 179.3(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 O1 C8 C7 -178.38(17) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C55 C48 -86.0(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C11 -175.32(17) . . . . ?
C3 C4 C5 O2 179.03(16) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C3 C4 C11 C12 87.4(2) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C11 C12 C13 -88.8(2) . . . . ?
C4 C11 C12 C17 88.4(2) . . . . ?
C5 O2 C9 C10 177.9(2) . . . . ?
C5 C4 C11 C12 -89.0(2) . . . . ?
C6 C1 C2 O1 179.73(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C55 C48 92.5(2) . . . . ?
C8 O1 C2 C1 -179.43(17) . . . . ?
C8 O1 C2 C3 0.4(3) . . . . ?
C9 O2 C5 C4 -172.71(18) . . . . ?
C9 O2 C5 C6 7.7(3) . . . . ?
C11 C4 C5 O2 -4.5(3) . . . . ?
C11 C4 C5 C6 175.06(16) . . . . ?
C11 C12 C13 O3 -0.9(2) . . . . ?
C11 C12 C13 C14 178.53(15) . . . . ?
C11 C12 C17 C16 -176.73(15) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
C13 O3 C19 C18 -175.07(15) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C22 -176.89(15) . . . . ?
C14 C15 C16 O4 -179.13(15) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C22 C23 86.5(2) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
C15 C22 C23 C24 -88.2(2) . . . . ?
C15 C22 C23 C28 91.0(2) . . . . ?
C16 O4 C20 C21 174.43(15) . . . . ?
C16 C15 C22 C23 -91.3(2) . . . . ?
C17 C12 C13 O3 -178.23(15) . . . . ?
C17 C12 C13 C14 1.2(3) . . . . ?
C19 O3 C13 C12 175.89(15) . . . . ?
C19 O3 C13 C14 -3.5(3) . . . . ?
C20 O4 C16 C15 -171.02(15) . . . . ?
C20 O4 C16 C17 9.0(3) . . . . ?
C22 C15 C16 O4 -1.3(2) . . . . ?
C22 C15 C16 C17 178.68(15) . . . . ?
C22 C23 C24 O5 -0.1(2) . . . . ?
C22 C23 C24 C25 -179.66(17) . . . . ?
C22 C23 C28 C27 179.34(16) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 O5 C30 C29 173.8(2) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C33 -178.90(17) . . . . ?
C25 C26 C27 O6 -176.62(16) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C25 C26 C33 C34 89.9(2) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C26 C33 C34 C35 -89.4(2) . . . . ?
C26 C33 C34 C39 87.6(2) . . . . ?
C27 O6 C31 C32 68.0(2) . . . . ?
C27 C26 C33 C34 -88.5(2) . . . . ?
C28 C23 C24 O5 -179.30(16) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C30 O5 C24 C23 -171.01(18) . . . . ?
C30 O5 C24 C25 8.6(3) . . . . ?
C31 O6 C27 C26 -132.31(18) . . . . ?
C31 O6 C27 C28 51.0(2) . . . . ?
C33 C26 C27 O6 1.8(3) . . . . ?
C33 C26 C27 C28 178.58(16) . . . . ?
C33 C34 C35 O7 -5.1(3) . . . . ?
C33 C34 C35 C36 174.49(17) . . . . ?
C33 C34 C39 C38 -175.17(17) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 O7 C41 C40 173.8(2) . . . . ?
C35 C34 C39 C38 1.9(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C35 C36 C37 C44 -177.45(17) . . . . ?
C36 C37 C38 O8 178.89(16) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C36 C37 C44 C45 88.6(2) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C37 C44 C45 C46 -91.1(2) . . . . ?
C37 C44 C45 C50 87.9(2) . . . . ?
C38 O8 C42 C43 -178.98(19) . . . . ?
C38 C37 C44 C45 -89.5(2) . . . . ?
C39 C34 C35 O7 177.80(16) . . . . ?
C39 C34 C35 C36 -2.6(3) . . . . ?
C41 O7 C35 C34 -174.52(19) . . . . ?
C41 O7 C35 C36 5.9(3) . . . . ?
C42 O8 C38 C37 -178.71(18) . . . . ?
C42 O8 C38 C39 1.7(3) . . . . ?
C44 C37 C38 O8 -2.9(3) . . . . ?
C44 C37 C38 C39 176.74(17) . . . . ?
C44 C45 C46 O9 -0.5(2) . . . . ?
C44 C45 C46 C47 -179.92(16) . . . . ?
C44 C45 C50 C49 -178.79(16) . . . . ?
C45 C46 C47 C48 -1.3(3) . . . . ?
C46 O9 C52 C51 -171.80(17) . . . . ?
C46 C45 C50 C49 0.3(3) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C46 C47 C48 C55 -178.56(15) . . . . ?
C47 C48 C49 O10 -179.25(15) . . . . ?
C47 C48 C49 C50 1.0(3) . . . . ?
C47 C48 C55 C1 90.0(2) . . . . ?
C48 C49 C50 C45 -1.3(3) . . . . ?
C49 O10 C53 C54 177.52(18) . . . . ?
C49 C48 C55 C1 -88.8(2) . . . . ?
C50 C45 C46 O9 -179.57(15) . . . . ?
C50 C45 C46 C47 1.0(3) . . . . ?
C52 O9 C46 C45 169.83(16) . . . . ?
C52 O9 C46 C47 -10.8(3) . . . . ?
C53 O10 C49 C48 -172.63(16) . . . . ?
C53 O10 C49 C50 7.1(3) . . . . ?
C55 C1 C2 O1 -1.7(3) . . . . ?
C55 C1 C2 C3 178.40(16) . . . . ?
C55 C1 C6 C5 -178.64(16) . . . . ?
C55 C48 C49 O10 -0.4(2) . . . . ?
C55 C48 C49 C50 179.85(16) . . . . ?
C57 C58 C59 C60 -178.6(3) . . . . ?
C58 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C62 -179.5(3) . . . . ?
C60 C61 C62 C63 179.1(3) . . . . ?
C61 C62 C63 C64 -58.6(4) . . . . ?
C62 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 68.2(4) . . . . ?
C64 C65 C66 N2 90.4(4) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.257
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_etp5a+i-nc-150k
_database_code_depnum_ccdc_archive 'CCDC 2167172'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H4 I N, C55 H70 O10, C H Cl3'
_chemical_formula_sum            'C63 H75 Cl3 I N O10'
_chemical_formula_weight         1239.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.60810(10)
_cell_length_b                   21.52620(10)
_cell_length_c                   27.6794(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.0360(10)
_cell_angle_gamma                90
_cell_volume                     5987.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29588
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.4550
_cell_measurement_theta_min      2.7350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -5 0.1400
5 -2 -6 0.1918
-5 1 7 0.1999
0 -4 -5 0.1304
0 1 1 0.0927
1 0 4 0.1483
-1 0 -4 0.1703
-1 5 -2 0.2033
5 2 -9 0.1747
-5 -3 10 0.2254
-5 -3 2 0.2126
0 -5 4 0.1726
2 5 0 0.1760
0 -3 5 0.1483
-4 2 9 0.1806
3 -1 -8 0.1852
0 3 -5 0.1441

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.238
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.551
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 105.00   0.50    0.20    --   40.91  69.00  70.00  172
  2  ω    -23.00  63.00   0.50    0.20    --   40.91 -69.00 -62.00  172
  3  ω     75.00 157.00   0.50    0.77    --   96.90  69.00  70.00  164
  4  ω     33.00 119.00   0.50    0.77    --   96.90 -69.00 -62.00  172
  5  ω    -53.00  23.00   0.50    0.20    --  -40.91  37.00-150.00  152
  6  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00-180.00  152
  7  ω   -105.00 -19.00   0.50    0.20    --  -40.91 -69.00 -62.00  172
  8  ω    -63.00  23.00   0.50    0.20    --  -40.91  69.00  70.00  172
  9  ω    -53.00  23.00   0.50    0.20    --  -40.91  37.00  60.00  152
 10  ω    -50.00  27.00   0.50    0.20    --  -40.91  25.00 -30.00  154
 11  ω     29.00 105.00   0.50    0.20    --   40.91  37.00  30.00  152
 12  ω    -13.00  77.00   0.50    0.20    --   40.91-104.00 120.00  180
 13  ω    -13.00  77.00   0.50    0.20    --   40.91-104.00 -60.00  180
 14  ω     29.00 105.00   0.50    0.20    --   40.91  37.00-120.00  152
 15  ω     88.00 157.00   0.50    0.77    --   96.90  33.00 120.00  138
 16  ω     32.00 106.00   0.50    0.77    --   96.90 -33.00  90.00  148
 17  ω     34.00 110.00   0.50    0.77    --   96.90 -42.00 -60.00  152
 18  ω     34.00 113.00   0.50    0.77    --   96.90 -50.00  30.00  158
 19  ω     88.00 157.00   0.50    0.77    --   96.90  25.00 150.00  138
 20  ω     88.00 157.00   0.50    0.77    --   96.90  33.00-180.00  138
 21  ω     83.00 157.00   0.50    0.77    --   96.90  77.00-180.00  148
 22  ω     83.00 157.00   0.50    0.77    --   96.90  77.00   0.00  148
 23  ω     88.00 157.00   0.50    0.77    --   96.90  33.00   0.00  138
 24  ω     34.00 113.00   0.50    0.77    --   96.90 -50.00-180.00  158
 25  ω     32.00 109.00   0.50    0.77    --   96.90-117.00 -30.00  154
 26  ω     76.00 151.00   0.50    0.77    --   96.90  68.00-150.00  150
 27  ω     62.00 113.00   0.50    0.77    --   96.90 -68.00  90.00  102
 28  ω     96.00 149.00   0.50    0.77    --   96.90  77.00  30.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10067
_reflns_number_total             10951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.183
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+6.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C43A \\sim O8-C43B
 with sigma of 0.02
 I1-C60 \\sim I1A-C60A
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 N1-C57 \\sim N1A-C57A
 with sigma of 0.02
 O8-C44A \\sim O8-C44B
 with sigma of 0.04
 Cl2A-Cl1 \\sim Cl2B-Cl1A
 with sigma of 0.04
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 Cl3A-C63 \\sim Cl3B-C63A
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B
 with sigma of 0.04
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 Cl3A-Cl1 \\sim Cl3B-Cl1A
 with sigma of 0.04
 Cl1-C63 \\sim Cl1A-C63A
 with sigma of 0.02
 C62-C58 \\sim C62A-C58A
 with sigma of 0.04
 Cl2A-C63 \\sim Cl2B-C63A
 with sigma of 0.02
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C57-C61 \\sim C57A-C61A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 I1-C59 \\sim I1A-C59A
 with sigma of 0.04
 I1-C61 \\sim I1A-C61A
 with sigma of 0.04
 N1-C62 \\sim N1A-C62A
 with sigma of 0.04
 C57-C56 \\sim C57A-C56A
 with sigma of 0.04
 N1-C58 \\sim N1A-C58A
 with sigma of 0.04
 C57-C62 \\sim C57A-C62A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 I1A-C56A \\sim I1-C56
 with sigma of 0.001
 N1-C56 \\sim N1A-C56A
 with sigma of 0.001
 N1A-C57A \\sim N1-C57
 with sigma of 0.001
 C56-C57 \\sim C57A-C56A
 with sigma of 0.001
3. Restrained planarity
 C57A, N1A, C56A, C58A
 with sigma of 0.1
 C59A, I1A, C60A, C61A, C58A, C62A, C57A, N1A, C56A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C62A \\sim I1A \\sim C60A \\sim C59A \\sim C61A \\sim C58A \\sim C57A \\sim N1A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C61) \\sim Ueq, Uanis(I1) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C63A) \\sim Ueq, Uanis(Cl2B) \\sim Ueq, Uanis(Cl3B) \\sim Ueq,
Uanis(Cl1A) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl1, Cl3A, Cl2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3A, Cl2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3A, C63, Cl2A, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C43B, C44B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O8, C43A, C44A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl2A, C63, Cl3A, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C63A, Cl2B, Cl3B, Cl1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C60, I1, C61, C59, C62, C58, C57, N1, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(I1A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(N1A)=Sof(C56A)=1-FVAR(1)
 Sof(I1)=Sof(N1)=Sof(C57)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C60)=
 Sof(C59)=Sof(H59)=Sof(C58)=Sof(H58)=Sof(C56)=FVAR(1)
 Sof(C63A)=Sof(H63A)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl1A)=1-FVAR(2)
 Sof(Cl2A)=Sof(Cl3A)=Sof(Cl1)=Sof(C63)=Sof(H63)=FVAR(2)
 Fixed Sof: C43A(0.6) H43A(0.6) H43B(0.6) C44A(0.6) H44A(0.6) H44B(0.6)
 H44C(0.6) C43B(0.4) H43C(0.4) H43D(0.4) C44B(0.4) H44D(0.4) H44E(0.4) H44F(0.4)
 Fixed Uiso: I1A(0.06) C57A(0.06) C58A(0.06) C59A(0.06) C60A(0.06) C61A(0.06)
 C62A(0.06) N1A(0.06) C56A(0.06)
7.a Ternary CH refined with riding coordinates:
 C63(H63), C63A(H63A)
7.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C23(H23A,H23B), C12(H12A,H12B), C34(H34A,H34B), C10(H10A,
 H10B), C19(H19A,H19B), C1(H1A,H1B), C45(H45A,H45B), C30(H30A,H30B), C32(H32A,
 H32B), C54(H54A,H54B), C21(H21A,H21B), C8(H8A,H8B), C41(H41A,H41B), C43A(H43A,
 H43B), C43B(H43C,H43D)
7.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C25(H25), C28(H28), C17(H17), C47(H47), C6(H6), C39(H39), C3(H3),
 C50(H50), C36(H36), C62(H62), C61(H61), C59(H59), C58(H58), C58A(H58A),
 C59A(H59A), C61A(H61A), C62A(H62A)
7.d Fitted hexagon refined as free rotating group:
 C57(C62,C61,C60,C59,C58), C57A(C58A,C59A,C60A,C61A,C62A)
7.e Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C11(H11A,H11B,H11C), C33(H33A,H33B,
 H33C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C9(H9A,
 H9B,H9C), C42(H42A,H42B,H42C), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F)
;
_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
I1 I -0.16187(2) 0.79683(2) 0.31842(2) 0.04776(11) Uani 0.9628(11) 1 d D U P A
1
O5 O 0.08717(16) 0.98245(9) 0.35172(7) 0.0241(4) Uani 1 1 d . . . . .
O4 O 0.60445(16) 0.95279(8) 0.43937(7) 0.0227(4) Uani 1 1 d . . . . .
O9 O -0.11327(17) 0.65796(9) 0.18202(7) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.31381(18) 0.82725(8) 0.51755(8) 0.0235(4) Uani 1 1 d . . . . .
O6 O 0.36140(17) 0.96465(9) 0.23650(7) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.67467(17) 0.72787(9) 0.47551(8) 0.0266(4) Uani 1 1 d . . . . .
O7 O -0.14754(18) 0.88977(9) 0.14896(8) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.42859(17) 0.61475(9) 0.28844(8) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.17254(19) 0.63201(10) 0.40261(9) 0.0370(5) Uani 1 1 d . . . . .
O8 O 0.2292(2) 0.75388(10) 0.12843(11) 0.0452(6) Uani 1 1 d D U . . .
C16 C 0.4153(2) 0.94687(11) 0.44953(9) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.5782(2) 0.86468(11) 0.48850(9) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.6602 0.8473 0.4953 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5354(2) 0.92034(11) 0.45977(9) 0.0172(5) Uani 1 1 d . . . . .
C13 C 0.5035(2) 0.83364(11) 0.50765(9) 0.0163(5) Uani 1 1 d . . . . .
C18 C 0.3864(2) 0.86146(11) 0.49970(9) 0.0170(5) Uani 1 1 d . . . . .
C25 C 0.3584(2) 0.98378(11) 0.32281(9) 0.0177(5) Uani 1 1 d . . . . .
H25 H 0.4521 0.9898 0.3427 0.021 Uiso 1 1 calc R U . . .
C29 C 0.1507(2) 0.97887(11) 0.32130(10) 0.0178(5) Uani 1 1 d . . . . .
C26 C 0.2950(2) 0.97059(11) 0.26590(10) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.0865(2) 0.96772(11) 0.26392(10) 0.0181(5) Uani 1 1 d . . . . .
H28 H -0.0075 0.9629 0.2438 0.022 Uiso 1 1 calc R U . . .
N1 N 0.3676(4) 0.80263(15) 0.31831(15) 0.0466(9) Uani 0.9628(11) 1 d D U P A 1
C27 C 0.1566(2) 0.96356(10) 0.23552(9) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.2887(2) 0.98837(10) 0.35119(9) 0.0165(5) Uani 1 1 d . . . . .
C51 C 0.0208(2) 0.64538(11) 0.20952(10) 0.0203(5) Uani 1 1 d . . . . .
C49 C 0.2279(2) 0.61256(11) 0.29014(10) 0.0196(5) Uani 1 1 d . . . . .
C38 C 0.0274(2) 0.75803(11) 0.12853(9) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.3442(2) 0.91747(11) 0.47109(9) 0.0174(5) Uani 1 1 d . . . . .
H17 H 0.2648 0.9361 0.4662 0.021 Uiso 1 1 calc R U . . .
C46 C 0.0871(2) 0.65804(11) 0.18007(10) 0.0208(5) Uani 1 1 d . . . . .
C40 C -0.0542(2) 0.85491(12) 0.14475(10) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.3645(2) 0.63595(11) 0.39494(10) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.5503(2) 0.70270(11) 0.45614(10) 0.0199(5) Uani 1 1 d . . . . .
C52 C -0.1865(2) 0.64219(12) 0.20917(10) 0.0236(5) Uani 1 1 d . . . . .
H52A H -0.1522 0.6655 0.2446 0.028 Uiso 1 1 calc R U . . .
H52B H -0.1788 0.5972 0.2176 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3603(2) 1.00432(11) 0.41327(9) 0.0179(5) Uani 1 1 d . . . . .
H23A H 0.4343 1.0334 0.4218 0.021 Uiso 1 1 calc R U . . .
H23B H 0.2975 1.0255 0.4222 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5438(2) 0.76876(11) 0.53124(9) 0.0187(5) Uani 1 1 d . . . . .
H12A H 0.5127 0.7607 0.5581 0.022 Uiso 1 1 calc R U . . .
H12B H 0.6421 0.7652 0.5515 0.022 Uiso 1 1 calc R U . . .
C34 C 0.0848(2) 0.95354(11) 0.17258(10) 0.0199(5) Uani 1 1 d . . . . .
H34A H -0.0024 0.9749 0.1555 0.024 Uiso 1 1 calc R U . . .
H34B H 0.1376 0.9730 0.1575 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7404(3) 0.71636(13) 0.44470(11) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.6886 0.7342 0.4067 0.031 Uiso 1 1 calc R U . . .
H10B H 0.7496 0.6711 0.4413 0.031 Uiso 1 1 calc R U . . .
C47 C 0.2227(3) 0.64756(12) 0.20616(10) 0.0226(5) Uani 1 1 d . . . . .
H47 H 0.2686 0.6555 0.1864 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2182(3) 0.85875(13) 0.52699(11) 0.0261(5) Uani 1 1 d . . . . .
H19A H 0.1620 0.8276 0.5319 0.031 Uiso 1 1 calc R U . . .
H19B H 0.1596 0.8842 0.4938 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0624(2) 0.88579(11) 0.15562(9) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.4839(2) 0.72096(11) 0.48449(10) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.3582(3) 0.69743(12) 0.46648(12) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.3116 0.7100 0.4849 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1399(3) 0.78955(12) 0.13580(11) 0.0248(5) Uani 1 1 d . . . . .
C39 C -0.0697(2) 0.79211(11) 0.13179(10) 0.0199(5) Uani 1 1 d . . . . .
H39 H -0.1493 0.7719 0.1249 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3041(2) 0.58702(11) 0.34922(10) 0.0203(5) Uani 1 1 d . . . . .
H1A H 0.3764 0.5599 0.3523 0.024 Uiso 1 1 calc R U . . .
H1B H 0.2430 0.5608 0.3557 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2978(3) 0.65583(12) 0.42214(12) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.4901(2) 0.66058(11) 0.41202(10) 0.0199(5) Uani 1 1 d . . . . .
H3 H 0.5359 0.6484 0.3931 0.024 Uiso 1 1 calc R U . . .
C50 C 0.0912(2) 0.62230(11) 0.26383(10) 0.0214(5) Uani 1 1 d . . . . .
H50 H 0.0450 0.6131 0.2832 0.026 Uiso 1 1 calc R U . . .
C45 C 0.0157(3) 0.68791(12) 0.12247(10) 0.0216(5) Uani 1 1 d . . . . .
H45A H 0.0559 0.6734 0.1003 0.026 Uiso 1 1 calc R U . . .
H45B H -0.0792 0.6757 0.1027 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2938(2) 0.62552(11) 0.26096(11) 0.0221(5) Uani 1 1 d . . . . .
C30 C -0.0546(2) 0.97897(13) 0.32221(11) 0.0234(5) Uani 1 1 d . . . . .
H30A H -0.0847 0.9386 0.3028 0.028 Uiso 1 1 calc R U . . .
H30B H -0.0931 1.0126 0.2942 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1575(2) 0.85202(12) 0.14991(10) 0.0236(5) Uani 1 1 d . . . . .
H36 H 0.2362 0.8723 0.1558 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5029(2) 0.96404(14) 0.26746(11) 0.0274(6) Uani 1 1 d . . . . .
H32A H 0.5349 0.9301 0.2953 0.033 Uiso 1 1 calc R U . . .
H32B H 0.5369 1.0040 0.2873 0.033 Uiso 1 1 calc R U . . .
C53 C -0.3298(3) 0.65948(16) 0.16921(12) 0.0334(6) Uani 1 1 d . . . . .
H53A H -0.3605 0.6381 0.1336 0.050 Uiso 1 1 calc R U . . .
H53B H -0.3365 0.7045 0.1631 0.050 Uiso 1 1 calc R U . . .
H53C H -0.3852 0.6471 0.1851 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5019(3) 0.63826(15) 0.26384(12) 0.0313(6) Uani 1 1 d . . . . .
H54A H 0.4885 0.6837 0.2581 0.038 Uiso 1 1 calc R U . . .
H54B H 0.4717 0.6183 0.2272 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7146(2) 0.92345(13) 0.43904(11) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.7235 0.9401 0.4077 0.032 Uiso 1 1 calc R U . . .
H21B H 0.6976 0.8783 0.4330 0.032 Uiso 1 1 calc R U . . .
C57 C 0.25805(16) 0.80185(10) 0.31790(8) 0.0309(5) Uani 0.9628(11) 1 d DG U P A
1
C62 C 0.25645(16) 0.81534(11) 0.36666(7) 0.0432(7) Uani 0.9628(11) 1 d DG U P A
1
H62 H 0.3369 0.8255 0.3998 0.052 Uiso 0.9628(11) 1 calc R U P A 1
C61 C 0.1371(2) 0.81405(11) 0.36700(6) 0.0433(7) Uani 0.9628(11) 1 d DG U P A 1
H61 H 0.1360 0.8233 0.4003 0.052 Uiso 0.9628(11) 1 calc R U P A 1
C60 C 0.01941(16) 0.79926(10) 0.31856(8) 0.0335(6) Uani 0.9628(11) 1 d DG U P A
1
C59 C 0.02101(17) 0.78576(10) 0.26979(6) 0.0402(7) Uani 0.9628(11) 1 d DG U P A
1
H59 H -0.0594 0.7756 0.2367 0.048 Uiso 0.9628(11) 1 calc R U P A 1
C58 C 0.1403(2) 0.78705(10) 0.26946(6) 0.0400(7) Uani 0.9628(11) 1 d DG U P A 1
H58 H 0.1414 0.7778 0.2361 0.048 Uiso 0.9628(11) 1 calc R U P A 1
C55 C 0.6464(3) 0.62406(16) 0.30306(12) 0.0347(7) Uani 1 1 d . . . . .
H55A H 0.7000 0.6408 0.2877 0.052 Uiso 1 1 calc R U . . .
H55B H 0.6588 0.5790 0.3076 0.052 Uiso 1 1 calc R U . . .
H55C H 0.6745 0.6432 0.3394 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8753(3) 0.74638(14) 0.47576(12) 0.0319(6) Uani 1 1 d . . . . .
H11A H 0.9203 0.7424 0.4539 0.048 Uiso 1 1 calc R U . . .
H11B H 0.9284 0.7259 0.5120 0.048 Uiso 1 1 calc R U . . .
H11C H 0.8651 0.7905 0.4816 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5509(3) 0.95416(17) 0.22669(13) 0.0373(7) Uani 1 1 d . . . . .
H33A H 0.5215 0.9888 0.2002 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5141 0.9152 0.2064 0.056 Uiso 1 1 calc R U . . .
H33C H 0.6483 0.9520 0.2469 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2829(3) 0.89986(14) 0.57752(14) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.3335 0.9326 0.5718 0.055 Uiso 1 1 calc R U . . .
H20B H 0.3431 0.8751 0.6103 0.055 Uiso 1 1 calc R U . . .
H20C H 0.2143 0.9188 0.5835 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1033(3) 0.64844(15) 0.43073(16) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.0803 0.6932 0.4255 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1591 0.6401 0.4712 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8435(3) 0.93413(15) 0.49347(14) 0.0377(7) Uani 1 1 d . . . . .
H22A H 0.9168 0.9135 0.4919 0.056 Uiso 1 1 calc R U . . .
H22B H 0.8354 0.9170 0.5245 0.056 Uiso 1 1 calc R U . . .
H22C H 0.8615 0.9788 0.4992 0.056 Uiso 1 1 calc R U . . .
C41 C -0.2803(3) 0.86595(14) 0.12216(16) 0.0408(8) Uani 1 1 d . . . . .
H41A H -0.2865 0.8305 0.1435 0.049 Uiso 1 1 calc R U . . .
H41B H -0.3072 0.8516 0.0840 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0971(3) 0.98584(17) 0.36525(12) 0.0367(7) Uani 1 1 d . . . . .
H31A H -0.1945 0.9856 0.3467 0.055 Uiso 1 1 calc R U . . .
H31B H -0.0631 1.0252 0.3853 0.055 Uiso 1 1 calc R U . . .
H31C H -0.0613 0.9512 0.3918 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0209(3) 0.60967(18) 0.40619(18) 0.0514(9) Uani 1 1 d . . . . .
H9A H -0.0730 0.6168 0.3659 0.077 Uiso 1 1 calc R U . . .
H9B H -0.0739 0.6212 0.4234 0.077 Uiso 1 1 calc R U . . .
H9C H 0.0033 0.5656 0.4133 0.077 Uiso 1 1 calc R U . . .
C56 C 0.4788(4) 0.80393(19) 0.31761(17) 0.0511(9) Uani 0.9628(11) 1 d D U P A 1
C42 C -0.3678(4) 0.91797(18) 0.1201(2) 0.0579(11) Uani 1 1 d . . . . .
H42A H -0.3636 0.9520 0.0975 0.087 Uiso 1 1 calc R U . . .
H42B H -0.3376 0.9329 0.1580 0.087 Uiso 1 1 calc R U . . .
H42C H -0.4597 0.9031 0.1034 0.087 Uiso 1 1 calc R U . . .
C43A C 0.3289(6) 0.7866(3) 0.1188(3) 0.0422(13) Uani 0.6 1 d D U P B 1
H43A H 0.3461 0.7629 0.0924 0.051 Uiso 0.6 1 calc R U P B 1
H43B H 0.2965 0.8286 0.1032 0.051 Uiso 0.6 1 calc R U P B 1
C44A C 0.4508(7) 0.7909(3) 0.1738(3) 0.0548(15) Uani 0.6 1 d D U P B 1
H44A H 0.5173 0.8159 0.1706 0.082 Uiso 0.6 1 calc R U P B 1
H44B H 0.4862 0.7492 0.1870 0.082 Uiso 0.6 1 calc R U P B 1
H44C H 0.4300 0.8107 0.2004 0.082 Uiso 0.6 1 calc R U P B 1
C43B C 0.3614(10) 0.7780(5) 0.1503(5) 0.048(2) Uani 0.4 1 d D U P B 2
H43C H 0.4277 0.7441 0.1619 0.057 Uiso 0.4 1 calc R U P B 2
H43D H 0.3859 0.8060 0.1824 0.057 Uiso 0.4 1 calc R U P B 2
C44B C 0.3504(13) 0.8132(5) 0.1009(5) 0.070(3) Uani 0.4 1 d D U P B 2
H44D H 0.3156 0.7855 0.0684 0.105 Uiso 0.4 1 calc R U P B 2
H44E H 0.4385 0.8284 0.1098 0.105 Uiso 0.4 1 calc R U P B 2
H44F H 0.2899 0.8485 0.0923 0.105 Uiso 0.4 1 calc R U P B 2
Cl2A Cl 0.3030(3) 1.01001(13) 0.08085(7) 0.0635(8) Uani 0.633(7) 1 d D U P C 1
Cl3A Cl 0.1647(4) 1.07022(13) -0.02600(11) 0.0763(9) Uani 0.633(7) 1 d D U P C
1
Cl1 Cl 0.3385(2) 0.96802(11) -0.00930(9) 0.0615(7) Uani 0.633(7) 1 d D U P C 1
C63 C 0.3138(8) 1.0318(3) 0.0224(2) 0.0554(13) Uani 0.633(7) 1 d D U P C 1
H63 H 0.3902 1.0610 0.0344 0.066 Uiso 0.633(7) 1 calc R U P C 1
I1A I 0.4058(10) 0.80425(15) 0.3170(4) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C57A C -0.0232(14) 0.80271(12) 0.3100(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
C58A C -0.014(2) 0.8035(11) 0.2618(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H58A H -0.0924 0.8038 0.2262 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C59A C 0.110(3) 0.8040(10) 0.2658(14) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H59A H 0.1166 0.8045 0.2329 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C60A C 0.2251(19) 0.80354(15) 0.3179(16) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
C61A C 0.2158(15) 0.8027(11) 0.3660(13) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H61A H 0.2943 0.8024 0.4016 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C62A C 0.092(2) 0.8023(11) 0.3621(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H62A H 0.0853 0.8017 0.3950 0.072 Uiso 0.0372(11) 1 calc R U P A 2
N1A N -0.1346(12) 0.80232(15) 0.3080(9) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C56A C -0.2423(13) 0.80184(18) 0.3116(11) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C63A C 0.2652(16) 1.0315(8) 0.0266(6) 0.101(3) Uani 0.367(7) 1 d D U P C 2
H63A H 0.3278 1.0652 0.0498 0.121 Uiso 0.367(7) 1 calc R U P C 2
Cl2B Cl 0.3299(10) 0.9907(6) -0.0063(4) 0.163(3) Uani 0.367(7) 1 d D U P C 2
Cl3B Cl 0.1073(8) 1.0634(3) -0.0213(2) 0.0901(18) Uani 0.367(7) 1 d D U P C 2
Cl1A Cl 0.2330(9) 0.9817(4) 0.0685(3) 0.104(2) Uani 0.367(7) 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
I1 C60 2.1029(16) . ?
O5 C29 1.371(3) . ?
O5 C30 1.427(3) . ?
O4 C15 1.380(3) . ?
O4 C21 1.431(3) . ?
O9 C51 1.374(3) . ?
O9 C52 1.429(3) . ?
O3 C18 1.384(3) . ?
O3 C19 1.432(3) . ?
O6 C26 1.379(3) . ?
O6 C32 1.423(3) . ?
O2 C4 1.374(3) . ?
O2 C10 1.422(3) . ?
O7 C40 1.370(3) . ?
O7 C41 1.429(3) . ?
O10 C48 1.374(3) . ?
O10 C54 1.422(3) . ?
O1 C7 1.372(3) . ?
O1 C8 1.415(4) . ?
O8 C37 1.385(3) . ?
O8 C43A 1.488(7) . ?
O8 C43B 1.436(9) . ?
C16 C15 1.398(3) . ?
C16 C17 1.390(3) . ?
C16 C23 1.518(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C13 1.392(3) . ?
C13 C18 1.398(3) . ?
C13 C12 1.513(3) . ?
C18 C17 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C24 1.385(3) . ?
C29 C28 1.397(3) . ?
C29 C24 1.402(3) . ?
C26 C27 1.399(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(3) . ?
N1 C57 1.266(5) . ?
N1 C56 1.302(7) . ?
C27 C34 1.524(3) . ?
C24 C23 1.527(3) . ?
C51 C46 1.399(4) . ?
C51 C50 1.395(4) . ?
C49 C1 1.520(3) . ?
C49 C50 1.391(3) . ?
C49 C48 1.391(4) . ?
C38 C37 1.395(4) . ?
C38 C39 1.385(4) . ?
C38 C45 1.517(3) . ?
C17 H17 0.9500 . ?
C46 C47 1.384(4) . ?
C46 C45 1.523(3) . ?
C40 C35 1.398(4) . ?
C40 C39 1.387(4) . ?
C2 C1 1.521(3) . ?
C2 C7 1.391(4) . ?
C2 C3 1.392(3) . ?
C4 C5 1.404(4) . ?
C4 C3 1.396(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C5 1.522(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(4) . ?
C35 C36 1.396(4) . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C37 C36 1.387(4) . ?
C39 H39 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3 0.9500 . ?
C50 H50 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(4) . ?
C36 H36 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.503(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(4) . ?
C57 C62 1.3900 . ?
C57 C58 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.494(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.474(9) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.512(13) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
Cl2A C63 1.748(6) . ?
Cl3A C63 1.776(7) . ?
Cl1 C63 1.728(6) . ?
C63 H63 1.0000 . ?
I1A C60A 2.110(4) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C57A N1A 1.267(5) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
N1A C56A 1.303(7) . ?
C63A H63A 1.0000 . ?
C63A Cl2B 1.687(14) . ?
C63A Cl3B 1.776(13) . ?
C63A Cl1A 1.751(14) . ?

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
C29 O5 C30 117.78(19) . . ?
C15 O4 C21 118.93(19) . . ?
C51 O9 C52 117.95(19) . . ?
C18 O3 C19 118.66(19) . . ?
C26 O6 C32 117.61(19) . . ?
C4 O2 C10 118.10(19) . . ?
C40 O7 C41 116.9(2) . . ?
C48 O10 C54 117.6(2) . . ?
C7 O1 C8 118.1(2) . . ?
C37 O8 C43A 118.0(3) . . ?
C37 O8 C43B 117.3(5) . . ?
C15 C16 C23 120.9(2) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C23 120.8(2) . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
O4 C15 C16 115.8(2) . . ?
O4 C15 C14 123.9(2) . . ?
C14 C15 C16 120.3(2) . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 C12 119.4(2) . . ?
C18 C13 C12 122.0(2) . . ?
O3 C18 C13 115.7(2) . . ?
O3 C18 C17 124.1(2) . . ?
C17 C18 C13 119.9(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(2) . . ?
O5 C29 C28 124.3(2) . . ?
O5 C29 C24 115.9(2) . . ?
C28 C29 C24 119.8(2) . . ?
O6 C26 C25 123.4(2) . . ?
O6 C26 C27 116.6(2) . . ?
C25 C26 C27 119.9(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C57 N1 C56 178.7(4) . . ?
C26 C27 C34 120.6(2) . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 C34 121.1(2) . . ?
C25 C24 C29 118.3(2) . . ?
C25 C24 C23 120.7(2) . . ?
C29 C24 C23 121.0(2) . . ?
O9 C51 C46 116.1(2) . . ?
O9 C51 C50 123.9(2) . . ?
C50 C51 C46 120.1(2) . . ?
C50 C49 C1 121.0(2) . . ?
C48 C49 C1 120.3(2) . . ?
C48 C49 C50 118.7(2) . . ?
C37 C38 C45 121.7(2) . . ?
C39 C38 C37 117.8(2) . . ?
C39 C38 C45 120.2(2) . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C51 C46 C45 121.5(2) . . ?
C47 C46 C51 118.6(2) . . ?
C47 C46 C45 119.7(2) . . ?
O7 C40 C35 116.3(2) . . ?
O7 C40 C39 123.3(2) . . ?
C39 C40 C35 120.4(2) . . ?
C7 C2 C1 120.9(2) . . ?
C7 C2 C3 118.1(2) . . ?
C3 C2 C1 121.0(2) . . ?
O2 C4 C5 115.8(2) . . ?
O2 C4 C3 124.5(2) . . ?
C3 C4 C5 119.7(2) . . ?
O9 C52 H52A 110.4 . . ?
O9 C52 H52B 110.4 . . ?
O9 C52 C53 106.4(2) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C16 C23 C24 111.90(19) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C5 110.25(19) . . ?
H12A C12 H12B 108.1 . . ?
C5 C12 H12A 109.6 . . ?
C5 C12 H12B 109.6 . . ?
C27 C34 H34A 108.8 . . ?
C27 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C27 113.68(19) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
O2 C10 C11 107.5(2) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(2) . . ?
C48 C47 H47 119.3 . . ?
O3 C19 H19A 109.2 . . ?
O3 C19 H19B 109.2 . . ?
O3 C19 C20 112.1(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C40 C35 C34 121.5(2) . . ?
C36 C35 C40 117.6(2) . . ?
C36 C35 C34 120.9(2) . . ?
C4 C5 C12 121.3(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C12 120.4(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
O8 C37 C38 115.2(2) . . ?
O8 C37 C36 124.3(2) . . ?
C36 C37 C38 120.5(2) . . ?
C38 C39 C40 121.9(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C49 C1 C2 115.0(2) . . ?
C49 C1 H1A 108.5 . . ?
C49 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O1 C7 C2 116.1(2) . . ?
O1 C7 C6 123.7(2) . . ?
C2 C7 C6 120.2(2) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C38 C45 C46 109.43(19) . . ?
C38 C45 H45A 109.8 . . ?
C38 C45 H45B 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O10 C48 C49 116.7(2) . . ?
O10 C48 C47 123.2(2) . . ?
C49 C48 C47 120.1(2) . . ?
O5 C30 H30A 110.4 . . ?
O5 C30 H30B 110.4 . . ?
O5 C30 C31 106.4(2) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
O6 C32 H32A 110.2 . . ?
O6 C32 H32B 110.2 . . ?
O6 C32 C33 107.4(2) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 H54A 110.2 . . ?
O10 C54 H54B 110.2 . . ?
O10 C54 C55 107.5(2) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
O4 C21 H21A 109.3 . . ?
O4 C21 H21B 109.3 . . ?
O4 C21 C22 111.5(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N1 C57 C62 119.3(2) . . ?
N1 C57 C58 120.6(2) . . ?
C62 C57 C58 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 I1 120.48(10) . . ?
C61 C60 C59 120.0 . . ?
C59 C60 I1 119.52(10) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
O1 C8 C9 107.0(3) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C41 H41A 110.4 . . ?
O7 C41 H41B 110.4 . . ?
O7 C41 C42 106.7(3) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43A H43A 110.5 . . ?
O8 C43A H43B 110.5 . . ?
H43A C43A H43B 108.7 . . ?
C44A C43A O8 106.0(6) . . ?
C44A C43A H43A 110.5 . . ?
C44A C43A H43B 110.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O8 C43B H43C 111.3 . . ?
O8 C43B H43D 111.3 . . ?
O8 C43B C44B 102.2(9) . . ?
H43C C43B H43D 109.2 . . ?
C44B C43B H43C 111.3 . . ?
C44B C43B H43D 111.3 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
Cl2A C63 Cl3A 109.2(4) . . ?
Cl2A C63 H63 108.9 . . ?
Cl3A C63 H63 108.9 . . ?
Cl1 C63 Cl2A 111.4(3) . . ?
Cl1 C63 Cl3A 109.5(3) . . ?
Cl1 C63 H63 108.9 . . ?
C58A C57A C62A 120.0 . . ?
N1A C57A C58A 121.8(14) . . ?
N1A C57A C62A 118.2(14) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A I1A 115.5(17) . . ?
C61A C60A I1A 124.5(17) . . ?
C61A C60A C59A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A N1A C56A 174.0(14) . . ?
Cl2B C63A H63A 110.3 . . ?
Cl2B C63A Cl3B 111.7(9) . . ?
Cl2B C63A Cl1A 109.8(10) . . ?
Cl3B C63A H63A 110.3 . . ?
Cl1A C63A H63A 110.3 . . ?
Cl1A C63A Cl3B 104.4(8) . . ?

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
I1 C60 C59 C58 -179.82(14) . . . . ?
O5 C29 C28 C27 -178.9(2) . . . . ?
O5 C29 C24 C25 178.4(2) . . . . ?
O5 C29 C24 C23 -2.4(3) . . . . ?
O9 C51 C46 C47 178.6(2) . . . . ?
O9 C51 C46 C45 3.8(3) . . . . ?
O9 C51 C50 C49 -177.7(2) . . . . ?
O3 C18 C17 C16 -173.8(2) . . . . ?
O6 C26 C27 C28 178.5(2) . . . . ?
O6 C26 C27 C34 -3.3(3) . . . . ?
O2 C4 C5 C12 3.7(3) . . . . ?
O2 C4 C5 C6 179.5(2) . . . . ?
O2 C4 C3 C2 178.9(2) . . . . ?
O7 C40 C35 C34 1.6(3) . . . . ?
O7 C40 C35 C36 -178.0(2) . . . . ?
O7 C40 C39 C38 -179.2(2) . . . . ?
O8 C37 C36 C35 178.7(3) . . . . ?
C14 C13 C18 O3 177.47(19) . . . . ?
C14 C13 C18 C17 2.8(3) . . . . ?
C14 C13 C12 C5 -85.7(3) . . . . ?
C15 O4 C21 C22 -88.5(3) . . . . ?
C15 C16 C17 C18 -3.3(3) . . . . ?
C15 C16 C23 C24 80.7(3) . . . . ?
C15 C14 C13 C18 -3.1(3) . . . . ?
C15 C14 C13 C12 171.1(2) . . . . ?
C13 C14 C15 O4 -179.3(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C13 C12 C5 C4 88.2(3) . . . . ?
C13 C12 C5 C6 -87.5(3) . . . . ?
C18 O3 C19 C20 -70.4(3) . . . . ?
C18 C13 C12 C5 88.4(3) . . . . ?
C25 C26 C27 C28 -2.4(3) . . . . ?
C25 C26 C27 C34 175.8(2) . . . . ?
C25 C24 C23 C16 -86.8(3) . . . . ?
C29 O5 C30 C31 -178.5(2) . . . . ?
C29 C28 C27 C26 0.3(3) . . . . ?
C29 C28 C27 C34 -177.9(2) . . . . ?
C29 C24 C23 C16 94.1(3) . . . . ?
C26 O6 C32 C33 177.4(2) . . . . ?
C26 C25 C24 C29 0.5(4) . . . . ?
C26 C25 C24 C23 -178.6(2) . . . . ?
C26 C27 C34 C35 93.9(3) . . . . ?
C28 C29 C24 C25 -2.6(3) . . . . ?
C28 C29 C24 C23 176.5(2) . . . . ?
C28 C27 C34 C35 -87.9(3) . . . . ?
N1 C57 C62 C61 -179.3(2) . . . . ?
N1 C57 C58 C59 179.3(3) . . . . ?
C27 C34 C35 C40 91.5(3) . . . . ?
C27 C34 C35 C36 -89.0(3) . . . . ?
C24 C25 C26 O6 -178.9(2) . . . . ?
C24 C25 C26 C27 2.1(4) . . . . ?
C24 C29 C28 C27 2.3(4) . . . . ?
C51 O9 C52 C53 -178.6(2) . . . . ?
C51 C46 C47 C48 -0.8(4) . . . . ?
C51 C46 C45 C38 90.0(3) . . . . ?
C38 C37 C36 C35 -2.0(4) . . . . ?
C17 C16 C15 O4 -177.44(19) . . . . ?
C17 C16 C15 C14 2.9(3) . . . . ?
C17 C16 C23 C24 -96.1(3) . . . . ?
C46 C51 C50 C49 1.3(4) . . . . ?
C46 C47 C48 O10 -179.7(2) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C40 O7 C41 C42 -166.1(3) . . . . ?
C40 C35 C36 C37 -2.1(4) . . . . ?
C4 O2 C10 C11 -177.6(2) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C52 O9 C51 C46 176.2(2) . . . . ?
C52 O9 C51 C50 -4.8(4) . . . . ?
C23 C16 C15 O4 5.8(3) . . . . ?
C23 C16 C15 C14 -173.9(2) . . . . ?
C23 C16 C17 C18 173.5(2) . . . . ?
C12 C13 C18 O3 3.4(3) . . . . ?
C12 C13 C18 C17 -171.3(2) . . . . ?
C12 C5 C6 C7 177.0(2) . . . . ?
C34 C35 C36 C37 178.3(2) . . . . ?
C10 O2 C4 C5 -173.3(2) . . . . ?
C10 O2 C4 C3 7.9(4) . . . . ?
C47 C46 C45 C38 -84.7(3) . . . . ?
C19 O3 C18 C13 160.9(2) . . . . ?
C19 O3 C18 C17 -24.6(3) . . . . ?
C35 C40 C39 C38 -0.7(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C5 C6 C7 O1 -179.2(3) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C37 O8 C43A C44A 95.8(5) . . . . ?
C37 O8 C43B C44B -91.8(7) . . . . ?
C37 C38 C39 C40 -3.4(4) . . . . ?
C37 C38 C45 C46 82.9(3) . . . . ?
C39 C38 C37 O8 -175.9(2) . . . . ?
C39 C38 C37 C36 4.7(4) . . . . ?
C39 C38 C45 C46 -91.5(3) . . . . ?
C39 C40 C35 C34 -177.0(2) . . . . ?
C39 C40 C35 C36 3.4(4) . . . . ?
C1 C49 C50 C51 -179.6(2) . . . . ?
C1 C49 C48 O10 -0.7(3) . . . . ?
C1 C49 C48 C47 178.4(2) . . . . ?
C1 C2 C7 O1 -4.3(4) . . . . ?
C1 C2 C7 C6 175.6(2) . . . . ?
C1 C2 C3 C4 -176.1(2) . . . . ?
C7 O1 C8 C9 -172.3(3) . . . . ?
C7 C2 C1 C49 95.4(3) . . . . ?
C7 C2 C3 C4 1.8(4) . . . . ?
C3 C2 C1 C49 -86.8(3) . . . . ?
C3 C2 C7 O1 177.8(2) . . . . ?
C3 C2 C7 C6 -2.4(4) . . . . ?
C3 C4 C5 C12 -177.5(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C50 C51 C46 C47 -0.4(4) . . . . ?
C50 C51 C46 C45 -175.2(2) . . . . ?
C50 C49 C1 C2 -93.3(3) . . . . ?
C50 C49 C48 O10 -179.5(2) . . . . ?
C50 C49 C48 C47 -0.3(4) . . . . ?
C45 C38 C37 O8 9.6(4) . . . . ?
C45 C38 C37 C36 -169.9(2) . . . . ?
C45 C38 C39 C40 171.2(2) . . . . ?
C45 C46 C47 C48 174.1(2) . . . . ?
C48 O10 C54 C55 176.6(2) . . . . ?
C48 C49 C1 C2 88.0(3) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C30 O5 C29 C28 -4.7(3) . . . . ?
C30 O5 C29 C24 174.2(2) . . . . ?
C32 O6 C26 C25 8.4(3) . . . . ?
C32 O6 C26 C27 -172.5(2) . . . . ?
C54 O10 C48 C49 -168.5(2) . . . . ?
C54 O10 C48 C47 12.4(4) . . . . ?
C21 O4 C15 C16 -168.6(2) . . . . ?
C21 O4 C15 C14 11.0(3) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C62 C61 C60 I1 179.82(14) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C8 O1 C7 C2 176.9(3) . . . . ?
C8 O1 C7 C6 -3.0(4) . . . . ?
C41 O7 C40 C35 161.3(3) . . . . ?
C41 O7 C40 C39 -20.1(4) . . . . ?
C43A O8 C37 C38 162.2(4) . . . . ?
C43A O8 C37 C36 -18.4(5) . . . . ?
C43B O8 C37 C38 -162.8(6) . . . . ?
C43B O8 C37 C36 16.6(7) . . . . ?
I1A C60A C61A C62A 180.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C58A C59A C60A I1A 180.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
N1A C57A C58A C59A 180.0 . . . . ?
N1A C57A C62A C61A 180.0 . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_etp5a-c10dinc-dcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167171'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C55 H70 O10), C12 H20 N2, 2[H2O]'
_chemical_formula_sum            'C122 H164 N2 O22'
_chemical_formula_weight         2010.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C67H90O10N2
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'
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                   13.02310(10)
_cell_length_b                   14.51270(10)
_cell_length_c                   15.24250(10)
_cell_angle_alpha                89.0960(10)
_cell_angle_beta                 86.1870(10)
_cell_angle_gamma                83.0700(10)
_cell_volume                     2853.37(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    35242
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      68.3440
_cell_measurement_theta_min      2.8930
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 2 0.1249
-5 -3 4 0.1242
-5 3 5 0.1311
0 1 0 0.1501
4 5 -3 0.1335
2 -5 -2 0.1882
2 -3 5 0.0936
0 -3 -5 0.1571
-1 0 -5 0.1101
-2 2 -5 0.0996
-1 5 4 0.1160
1 0 5 0.0786
2 1 5 0.0720
5 1 5 0.0500
1 5 3 0.1184
-5 1 -4 0.0539
3 2 -5 0.1236
3 1 -5 0.1170
3 0 5 0.0501
4 -1 5 0.0517
5 2 -1 0.1041
5 0 -1 0.1219

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0019 -4.9989 2.0050 -0.0292 0.4813 -0.3593
-5.0011 -2.9941 4.0011 0.0414 0.7803 0.0253
-4.9989 3.0096 4.9935 -0.0113 0.6130 0.6502
0.0004 1.0004 -0.0012 0.0040 -0.0381 0.0999
4.0018 4.9966 -3.0041 -0.0381 -0.7110 0.2446
1.9982 -5.0055 -1.9928 -0.0106 -0.1005 -0.6397
1.9985 -2.9973 5.0032 -0.5386 0.2516 -0.2613
-0.0008 -3.0066 -4.9952 0.3709 -0.1917 -0.4273
-0.9997 -0.0046 -4.9992 0.4548 -0.2216 -0.0830
-1.9989 1.9969 -5.0020 0.5346 -0.2135 0.1614
-0.9983 5.0070 3.9927 -0.2145 0.1386 0.6461
0.9997 0.0046 4.9992 -0.4548 0.2216 0.0830
2.0000 1.0045 4.9983 -0.5227 0.0993 0.1383
4.9998 1.0026 4.9993 -0.7385 -0.1535 0.0045
1.0016 5.0048 2.9936 -0.2817 -0.0911 0.5314
-4.9992 0.9993 -4.0020 0.6698 0.1385 0.2208
3.0009 1.9938 -5.0003 0.1751 -0.6348 -0.0615
3.0005 0.9934 -4.9991 0.1711 -0.5967 -0.1614
2.9996 0.0034 4.9999 -0.5986 0.0531 -0.0062
3.9992 -0.9976 5.0014 -0.6745 0.0069 -0.1507
5.0005 1.9968 -1.0005 -0.2751 -0.5586 -0.0487
4.9998 -0.0041 -0.9981 -0.2830 -0.4825 -0.2485

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.588
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  78.00   0.50    0.40    --   40.91-106.00 -88.00  174
  2  ω     29.00 107.00   0.50    1.60    --   96.59-106.00 -88.00  156
  3  ω     83.00 157.00   0.50    1.60    --   96.59 106.00  11.00  148
  4  ω   -109.00 -32.00   0.50    0.40    --  -40.91 -25.00 -60.00  154
  5  ω    -53.00  23.00   0.50    0.40    --  -40.91  37.00 -90.00  152
  6  ω   -104.00 -25.00   0.50    0.40    --  -40.91 -50.00-120.00  158
  7  ω   -109.00 -32.00   0.50    0.40    --  -40.91 -25.00-150.00  154
  8  ω   -104.00 -25.00   0.50    0.40    --  -40.91 -50.00  30.00  158
  9  ω   -105.00 -19.00   0.50    0.40    --  -40.91 -69.00 145.73  172
 10  ω    -57.00  22.00   0.50    0.40    --  -40.91  50.00-180.00  158
 11  ω   -105.00 -29.00   0.50    0.40    --  -40.91 -37.00  60.00  152
 12  ω    -97.00 -14.00   0.50    0.40    --  -40.91 138.00  90.00  166
 13  ω    -78.00   9.00   0.50    0.40    --  -40.91 106.00  11.00  174
 14  ω     15.00  42.00   0.50    0.40    --   40.91  81.00  69.45   54
 15  ω     15.00  42.00   0.50    0.40    --   40.91  82.00 -65.17   54
 16  ω    -13.00  77.00   0.50    0.40    --   40.91-104.00 -30.00  180
 17  ω     15.00  42.00   0.50    0.40    --   40.91  82.00 177.69   54
 18  ω     15.00  42.00   0.50    0.40    --   40.91  82.00  82.14   54
 19  ω     16.00  42.00   0.50    0.40    --   40.91  78.00 -46.87   52
 20  ω     16.00  42.00   0.50    0.40    --   40.91  78.00-127.73   52
 21  ω     15.00  42.00   0.50    0.40    --   40.91  82.00  20.98   54
 22  ω     29.00 105.00   0.50    0.40    --   40.91  37.00 -90.00  152
 23  ω     29.00 105.00   0.50    0.40    --   40.91  37.00   0.00  152
 24  ω     15.00  42.00   0.50    0.40    --   40.91  82.00 -19.33   54
 25  ω     33.00 126.00   0.50    1.60    --   96.59-144.00  60.00  186
 26  ω     88.00 157.00   0.50    1.60    --   96.59  25.00 -90.00  138
 27  ω     33.00 126.00   0.50    1.60    --   96.59-144.00  90.00  186
 28  ω     27.00 105.00   0.50    1.60    --   96.59 -96.00  60.00  156
 29  ω     32.00 109.00   0.50    1.60    --   96.59-117.00  60.00  154
 30  ω     34.00 110.00   0.50    1.60    --   96.59 -42.00 150.00  152
 31  ω     31.00 106.00   0.50    1.60    --   96.59 -33.00-120.00  150
 32  ω     29.00 105.00   0.50    1.60    --   96.59 -25.00 150.00  152
 33  ω     84.00 157.00   0.50    1.60    --   96.59  96.00 -30.00  146
 34  ω     34.00 110.00   0.50    1.60    --   96.59 -42.00  30.00  152
 35  ω     83.00 157.00   0.50    1.60    --   96.59  17.00  30.00  148
 36  ω     87.00 157.00   0.50    1.60    --   96.59  33.00-180.00  140
 37  ω     88.00 157.00   0.50    1.60    --   96.59  25.00 150.00  138
 38  ω     32.00 109.00   0.50    1.60    --   96.59-117.00 150.00  154
 39  ω     88.00 157.00   0.50    1.60    --   96.59  25.00 -60.00  138
 40  ω     31.00 124.00   0.50    1.60    --   96.59 -86.00-150.00  186
 41  ω     32.00 109.00   0.50    1.60    --   96.59-117.00-150.00  154
 42  ω     32.00 109.00   0.50    1.60    --   96.59-117.00-120.00  154
 43  ω     26.00 110.00   0.50    1.60    --   96.59 -17.00-150.00  168
 44  ω     34.00 113.00   0.50    1.60    --   96.59 -50.00 120.00  158
 45  ω     33.00 118.00   0.50    1.60    --   96.59 -68.00  60.00  170
 46  ω     26.00 110.00   0.50    1.60    --   96.59 -17.00 -30.00  168
 47  ω     34.00 113.00   0.50    1.60    --   96.59 -50.00 -30.00  158
 48  ω     33.00 126.00   0.50    1.60    --   96.59-144.00-150.00  186
 49  ω     33.00 115.00   0.50    1.60    --   96.59 -59.00-120.00  164
 50  ω     32.00 109.00   0.50    1.60    --   96.59-117.00   0.00  154
 51  ω   -105.00 -18.00   0.50    0.40    --  -40.91 -71.00  69.75  174
 52  ω    -50.00  27.00   0.50    0.40    --  -40.91  25.00-180.00  154
 53  ω    -66.00  24.00   0.50    0.40    --  -40.91  77.00 -60.00  180
 54  ω    -63.00  32.00   0.50    0.40    --  -40.91  12.00 -60.00  190
 55  ω   -104.00 -25.00   0.50    0.40    --  -40.91 -50.00-180.00  158
 56  ω   -105.00 -18.00   0.50    0.40    --  -40.91 -72.00  29.52  174
 57  ω   -105.00 -20.00   0.50    0.40    --  -40.91 -66.00 -38.71  170
 58  ω   -104.00 -21.00   0.50    0.40    --  -40.91 -63.00-150.00  166
 59  ω     15.00  42.00   0.50    0.40    --   40.91  82.00 162.04   54
 60  ω     16.00  42.00   0.50    0.40    --   40.91  79.00-159.71   52
 61  ω     15.00  42.00   0.50    0.40    --   40.91  82.00  12.48   54
 62  ω     15.00  42.00   0.50    0.40    --   40.91  81.00 130.55   54
 63  ω     16.00  42.00   0.50    0.40    --   40.91  78.00 -76.84   52
 64  ω     15.00  42.00   0.50    0.40    --   40.91  82.00 -77.19   54
 65  ω     15.00  42.00   0.50    0.40    --   40.91  77.00 158.19   54
 66  ω    -22.00  57.00   0.50    0.40    --   40.91 -50.00 -30.00  158
 67  ω     15.00  42.00   0.50    0.40    --   40.91  81.00 -33.24   54
 68  ω     29.00 105.00   0.50    0.40    --   40.91  37.00-180.00  152
 69  ω     21.00 105.00   0.50    0.40    --   40.91  63.00 120.00  168
 70  ω     15.00  42.00   0.50    0.40    --   40.91  82.00-114.95   54
 71  ω     16.00  42.00   0.50    0.40    --   40.91  76.00  46.86   52
 72  ω     16.00  42.00   0.50    0.40    --   40.91  80.00-109.07   52
 73  ω     16.00  42.00   0.50    0.40    --   40.91  78.00-146.72   52
 74  ω    -23.00  53.00   0.50    0.40    --   40.91 -37.00  60.00  152
 75  ω     74.00 157.00   0.50    1.60    --   96.59  71.00  95.33  166
 76  ω     75.00 157.00   0.50    1.60    --   96.59  68.00  30.00  164
 77  ω     78.00 157.00   0.50    1.60    --   96.59  59.00-150.00  158
 78  ω     77.00 157.00   0.50    1.60    --   96.59  62.00 -42.33  160
 79  ω     84.00 157.00   0.50    1.60    --   96.59  42.00  90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0718924000
_diffrn_orient_matrix_UB_12      0.0039129000
_diffrn_orient_matrix_UB_13      -0.0765948000
_diffrn_orient_matrix_UB_21      -0.0843115000
_diffrn_orient_matrix_UB_22      -0.0379534000
_diffrn_orient_matrix_UB_23      0.0612259000
_diffrn_orient_matrix_UB_31      -0.0445404000
_diffrn_orient_matrix_UB_32      0.0998990000
_diffrn_orient_matrix_UB_33      0.0254117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9031
_reflns_number_total             10461
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.051
_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)+(0.0574P)²+0.5184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B),
 C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
 C47(H47), C50(H50)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 1.06861(7) 0.37365(6) 0.13136(5) 0.0346(2) Uani 1 1 d . . . . .
O2 O 0.91132(6) 0.41526(6) 0.47650(5) 0.03150(19) Uani 1 1 d . . . . .
O3 O 1.06784(6) 0.09896(6) 0.34108(6) 0.0331(2) Uani 1 1 d . . . . .
O4 O 0.75396(7) 0.14164(6) 0.60505(6) 0.0401(2) Uani 1 1 d . . . . .
O5 O 0.77093(9) -0.10758(7) 0.34369(7) 0.0534(3) Uani 1 1 d . . . . .
O6 O 0.43580(7) 0.15716(7) 0.42203(6) 0.0413(2) Uani 1 1 d . . . . .
O7 O 0.56812(8) 0.04951(6) 0.10294(6) 0.0453(2) Uani 1 1 d . . . . .
O8 O 0.41140(8) 0.40925(6) 0.19506(7) 0.0456(2) Uani 1 1 d . . . . .
O9 O 0.74941(7) 0.31398(6) -0.01543(6) 0.0409(2) Uani 1 1 d . . . . .
O10 O 0.71428(7) 0.60103(6) 0.22352(6) 0.0407(2) Uani 1 1 d . . . . .
C1 C 0.95748(9) 0.45817(8) 0.23781(8) 0.0272(2) Uani 1 1 d . . . . .
C2 C 1.02966(9) 0.38121(8) 0.21773(8) 0.0283(2) Uani 1 1 d . . . . .
C3 C 1.06034(9) 0.31776(8) 0.28337(8) 0.0283(2) Uani 1 1 d . . . . .
H3 H 1.108616 0.266781 0.269046 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02021(9) 0.32922(8) 0.36964(8) 0.0262(2) Uani 1 1 d . . . . .
C5 C 0.94832(9) 0.40661(8) 0.38987(8) 0.0269(2) Uani 1 1 d . . . . .
C6 C 0.91803(9) 0.47013(8) 0.32443(8) 0.0277(2) Uani 1 1 d . . . . .
H6 H 0.870473 0.521561 0.338908 0.033 Uiso 1 1 calc R U . . .
C7 C 1.11819(12) 0.28536(9) 0.10215(9) 0.0407(3) Uani 1 1 d . . . . .
H7A H 1.072810 0.237816 0.114659 0.049 Uiso 1 1 calc R U . . .
H7B H 1.181574 0.268762 0.131736 0.049 Uiso 1 1 calc R U . . .
C8 C 1.14195(14) 0.29404(11) 0.00432(10) 0.0548(4) Uani 1 1 d . . . . .
H8A H 1.079127 0.314167 -0.023671 0.082 Uiso 1 1 calc R U . . .
H8B H 1.171695 0.234882 -0.018711 0.082 Uiso 1 1 calc R U . . .
H8C H 1.190154 0.338600 -0.006888 0.082 Uiso 1 1 calc R U . . .
C9 C 0.84720(10) 0.49887(8) 0.50138(8) 0.0319(3) Uani 1 1 d . . . . .
H9A H 0.786083 0.506831 0.467679 0.038 Uiso 1 1 calc R U . . .
H9B H 0.884925 0.552053 0.490614 0.038 Uiso 1 1 calc R U . . .
C10 C 0.81668(11) 0.49030(9) 0.59767(9) 0.0381(3) Uani 1 1 d . . . . .
H10A H 0.779373 0.437507 0.607400 0.057 Uiso 1 1 calc R U . . .
H10B H 0.773361 0.545456 0.616929 0.057 Uiso 1 1 calc R U . . .
H10C H 0.877793 0.482451 0.630229 0.057 Uiso 1 1 calc R U . . .
C11 C 1.05466(9) 0.25910(8) 0.44019(8) 0.0276(2) Uani 1 1 d . . . . .
H11A H 1.122890 0.228210 0.422234 0.033 Uiso 1 1 calc R U . . .
H11B H 1.060277 0.291785 0.494360 0.033 Uiso 1 1 calc R U . . .
C12 C 0.98096(9) 0.18653(8) 0.45757(8) 0.0266(2) Uani 1 1 d . . . . .
C13 C 0.98913(9) 0.10714(8) 0.40603(8) 0.0274(2) Uani 1 1 d . . . . .
C14 C 0.92099(9) 0.04096(8) 0.42300(8) 0.0291(3) Uani 1 1 d . . . . .
H14 H 0.927991 -0.012283 0.388899 0.035 Uiso 1 1 calc R U . . .
C15 C 0.84291(9) 0.05299(8) 0.48981(8) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.83365(9) 0.13299(8) 0.54010(8) 0.0307(3) Uani 1 1 d . . . . .
C17 C 0.90306(9) 0.19837(8) 0.52463(8) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.897091 0.250770 0.559801 0.036 Uiso 1 1 calc R U . . .
C18 C 1.07263(10) 0.02446(9) 0.28023(9) 0.0353(3) Uani 1 1 d . . . . .
H18A H 1.009223 0.028574 0.249661 0.042 Uiso 1 1 calc R U . . .
H18B H 1.081347 -0.034747 0.310928 0.042 Uiso 1 1 calc R U . . .
C19 C 1.16327(12) 0.03277(11) 0.21637(11) 0.0509(4) Uani 1 1 d . . . . .
H19A H 1.165865 -0.013599 0.171795 0.076 Uiso 1 1 calc R U . . .
H19B H 1.226004 0.023959 0.246753 0.076 Uiso 1 1 calc R U . . .
H19C H 1.156158 0.093306 0.189542 0.076 Uiso 1 1 calc R U . . .
C20 C 0.73092(11) 0.22749(10) 0.64860(10) 0.0434(3) Uani 1 1 d . . . . .
H20A H 0.717112 0.277426 0.606373 0.052 Uiso 1 1 calc R U . . .
H20B H 0.788813 0.240035 0.681596 0.052 Uiso 1 1 calc R U . . .
C21 C 0.63643(12) 0.22005(13) 0.70971(12) 0.0597(4) Uani 1 1 d . . . . .
H21A H 0.579487 0.208696 0.676129 0.090 Uiso 1 1 calc R U . . .
H21B H 0.618807 0.276961 0.741487 0.090 Uiso 1 1 calc R U . . .
H21C H 0.650779 0.169746 0.750442 0.090 Uiso 1 1 calc R U . . .
C22 C 0.76682(10) -0.01797(8) 0.50390(9) 0.0337(3) Uani 1 1 d . . . . .
H22A H 0.802469 -0.079832 0.493471 0.040 Uiso 1 1 calc R U . . .
H22B H 0.737644 -0.015354 0.564168 0.040 Uiso 1 1 calc R U . . .
C23 C 0.68078(10) 0.00201(8) 0.44149(8) 0.0329(3) Uani 1 1 d . . . . .
C24 C 0.68670(10) -0.04125(9) 0.36039(9) 0.0377(3) Uani 1 1 d . . . . .
C25 C 0.60888(11) -0.01891(9) 0.30234(9) 0.0393(3) Uani 1 1 d . . . . .
H25 H 0.613171 -0.049040 0.248585 0.047 Uiso 1 1 calc R U . . .
C26 C 0.52531(10) 0.04730(9) 0.32320(9) 0.0353(3) Uani 1 1 d . . . . .
C27 C 0.51994(9) 0.09144(9) 0.40426(9) 0.0339(3) Uani 1 1 d . . . . .
C28 C 0.59676(9) 0.06774(9) 0.46278(9) 0.0334(3) Uani 1 1 d . . . . .
H28 H 0.591586 0.096571 0.517216 0.040 Uiso 1 1 calc R U . . .
C29 C 0.80049(13) -0.13390(12) 0.25709(11) 0.0561(4) Uani 1 1 d . . . . .
H29A H 0.814934 -0.080056 0.221994 0.067 Uiso 1 1 calc R U . . .
H29B H 0.745061 -0.161308 0.231664 0.067 Uiso 1 1 calc R U . . .
C30 C 0.89565(15) -0.20304(13) 0.25784(14) 0.0702(5) Uani 1 1 d . . . . .
H30A H 0.916827 -0.222491 0.198805 0.105 Uiso 1 1 calc R U . . .
H30B H 0.880738 -0.255903 0.292926 0.105 Uiso 1 1 calc R U . . .
H30C H 0.950371 -0.175029 0.282260 0.105 Uiso 1 1 calc R U . . .
C31 C 0.43035(10) 0.20657(9) 0.50240(9) 0.0394(3) Uani 1 1 d . . . . .
H31A H 0.492277 0.236859 0.506535 0.047 Uiso 1 1 calc R U . . .
H31B H 0.424938 0.164236 0.551925 0.047 Uiso 1 1 calc R U . . .
C32 C 0.33630(12) 0.27752(12) 0.50342(12) 0.0562(4) Uani 1 1 d . . . . .
H32A H 0.340491 0.316713 0.452294 0.084 Uiso 1 1 calc R U . . .
H32B H 0.333133 0.314582 0.555367 0.084 Uiso 1 1 calc R U . . .
H32C H 0.275142 0.246646 0.503252 0.084 Uiso 1 1 calc R U . . .
C33 C 0.44200(11) 0.07271(10) 0.25873(9) 0.0395(3) Uani 1 1 d . . . . .
H33A H 0.436452 0.019359 0.222568 0.047 Uiso 1 1 calc R U . . .
H33B H 0.375769 0.088608 0.291207 0.047 Uiso 1 1 calc R U . . .
C34 C 0.46568(10) 0.15380(9) 0.19993(9) 0.0364(3) Uani 1 1 d . . . . .
C35 C 0.53189(11) 0.14023(9) 0.12381(9) 0.0375(3) Uani 1 1 d . . . . .
C36 C 0.55754(11) 0.21532(9) 0.07294(9) 0.0384(3) Uani 1 1 d . . . . .
H36 H 0.602124 0.205128 0.022886 0.046 Uiso 1 1 calc R U . . .
C37 C 0.51743(10) 0.30577(9) 0.09583(9) 0.0361(3) Uani 1 1 d . . . . .
C38 C 0.45042(10) 0.31922(9) 0.17022(9) 0.0365(3) Uani 1 1 d . . . . .
C39 C 0.42493(10) 0.24401(9) 0.22148(9) 0.0371(3) Uani 1 1 d . . . . .
H39 H 0.379722 0.254417 0.271121 0.045 Uiso 1 1 calc R U . . .
C40 C 0.63485(13) 0.03408(10) 0.02527(10) 0.0516(4) Uani 1 1 d . . . . .
H40A H 0.695610 0.066105 0.029016 0.062 Uiso 1 1 calc R U . . .
H40B H 0.598986 0.057548 -0.025769 0.062 Uiso 1 1 calc R U . . .
C41 C 0.66647(16) -0.06882(11) 0.01705(12) 0.0608(4) Uani 1 1 d . . . . .
H41A H 0.707681 -0.081304 -0.036985 0.091 Uiso 1 1 calc R U . . .
H41B H 0.605666 -0.100225 0.017204 0.091 Uiso 1 1 calc R U . . .
H41C H 0.706239 -0.090564 0.065686 0.091 Uiso 1 1 calc R U . . .
C42 C 0.30680(12) 0.43535(11) 0.17517(11) 0.0528(4) Uani 1 1 d . . . . .
H42A H 0.261013 0.402785 0.213971 0.063 Uiso 1 1 calc R U . . .
H42B H 0.297401 0.418848 0.115057 0.063 Uiso 1 1 calc R U . . .
C43 C 0.28115(16) 0.53737(12) 0.18678(12) 0.0680(5) Uani 1 1 d . . . . .
H43A H 0.319422 0.569288 0.142393 0.102 Uiso 1 1 calc R U . . .
H43B H 0.299252 0.554341 0.243868 0.102 Uiso 1 1 calc R U . . .
H43C H 0.208228 0.554284 0.181547 0.102 Uiso 1 1 calc R U . . .
C44 C 0.54856(10) 0.38718(9) 0.04114(9) 0.0384(3) Uani 1 1 d . . . . .
H44A H 0.491241 0.436601 0.043296 0.046 Uiso 1 1 calc R U . . .
H44B H 0.562364 0.368014 -0.019603 0.046 Uiso 1 1 calc R U . . .
C45 C 0.64381(10) 0.42428(8) 0.07255(8) 0.0334(3) Uani 1 1 d . . . . .
C46 C 0.74334(10) 0.38577(8) 0.04314(8) 0.0331(3) Uani 1 1 d . . . . .
C47 C 0.82984(10) 0.42038(8) 0.07267(8) 0.0322(3) Uani 1 1 d . . . . .
H47 H 0.895691 0.394550 0.052078 0.039 Uiso 1 1 calc R U . . .
C48 C 0.81971(9) 0.49282(8) 0.13235(8) 0.0287(3) Uani 1 1 d . . . . .
C49 C 0.72081(10) 0.53086(8) 0.16222(8) 0.0315(3) Uani 1 1 d . . . . .
C50 C 0.63414(10) 0.49660(8) 0.13176(9) 0.0345(3) Uani 1 1 d . . . . .
H50 H 0.568292 0.523040 0.151751 0.041 Uiso 1 1 calc R U . . .
C51 C 0.85000(12) 0.27429(10) -0.04726(10) 0.0465(3) Uani 1 1 d . . . . .
H51A H 0.889696 0.249166 0.001123 0.056 Uiso 1 1 calc R U . . .
H51B H 0.886858 0.320953 -0.077524 0.056 Uiso 1 1 calc R U . . .
C52 C 0.83530(16) 0.19835(14) -0.10951(13) 0.0703(5) Uani 1 1 d . . . . .
H52A H 0.798672 0.224530 -0.158389 0.105 Uiso 1 1 calc R U . . .
H52B H 0.796098 0.154119 -0.079438 0.105 Uiso 1 1 calc R U . . .
H52C H 0.901760 0.167909 -0.130459 0.105 Uiso 1 1 calc R U . . .
C53 C 0.62013(11) 0.66289(9) 0.23243(10) 0.0414(3) Uani 1 1 d . . . . .
H53A H 0.623067 0.703573 0.281848 0.050 Uiso 1 1 calc R U . . .
H53B H 0.562582 0.627051 0.245056 0.050 Uiso 1 1 calc R U . . .
C54 C 0.60072(11) 0.72109(10) 0.15093(10) 0.0442(3) Uani 1 1 d . . . . .
H54A H 0.587891 0.681867 0.103721 0.066 Uiso 1 1 calc R U . . .
H54B H 0.660405 0.752007 0.134712 0.066 Uiso 1 1 calc R U . . .
H54C H 0.541524 0.766433 0.162504 0.066 Uiso 1 1 calc R U . . .
C55 C 0.91659(9) 0.52422(8) 0.16670(8) 0.0294(3) Uani 1 1 d . . . . .
H55A H 0.969258 0.526051 0.118827 0.035 Uiso 1 1 calc R U . . .
H55B H 0.900530 0.586304 0.190412 0.035 Uiso 1 1 calc R U . . .
N1 N 0.80021(10) 0.18387(9) 0.22430(8) 0.0470(3) Uani 1 1 d . . . . .
C56 C 0.76604(13) 0.22281(11) 0.30789(10) 0.0494(4) Uani 1 1 d . . . . .
H56A H 0.825997 0.238420 0.336405 0.059 Uiso 1 1 calc R U . . .
H56B H 0.736003 0.175838 0.343762 0.059 Uiso 1 1 calc R U . . .
C57 C 0.68853(11) 0.30734(10) 0.30583(9) 0.0413(3) Uani 1 1 d . . . . .
H57A H 0.627585 0.292454 0.278328 0.050 Uiso 1 1 calc R U . . .
H57B H 0.717873 0.355221 0.270692 0.050 Uiso 1 1 calc R U . . .
C58 C 0.65730(10) 0.34360(9) 0.39725(9) 0.0385(3) Uani 1 1 d . . . . .
H58A H 0.718617 0.360079 0.423087 0.046 Uiso 1 1 calc R U . . .
H58B H 0.632371 0.293715 0.432596 0.046 Uiso 1 1 calc R U . . .
C59 C 0.57482(11) 0.42693(10) 0.40318(10) 0.0449(3) Uani 1 1 d . . . . .
H59A H 0.600731 0.478010 0.370291 0.054 Uiso 1 1 calc R U . . .
H59B H 0.514240 0.411621 0.375391 0.054 Uiso 1 1 calc R U . . .
C60 C 0.54214(10) 0.45888(10) 0.49613(10) 0.0422(3) Uani 1 1 d . . . . .
H60A H 0.602649 0.475198 0.523355 0.051 Uiso 1 1 calc R U . . .
H60B H 0.517909 0.407184 0.529232 0.051 Uiso 1 1 calc R U . . .
C61 C 0.82794(19) 0.15002(16) 0.15842(13) 0.0846(7) Uani 1 1 d . . . . .


_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
O1 C2 1.3803(14) . ?
O1 C7 1.4272(15) . ?
O2 C5 1.3776(14) . ?
O2 C9 1.4287(14) . ?
O3 C13 1.3727(14) . ?
O3 C18 1.4286(14) . ?
O4 C16 1.3817(15) . ?
O4 C20 1.4116(16) . ?
O5 C24 1.3822(17) . ?
O5 C29 1.3962(19) . ?
O6 C27 1.3785(16) . ?
O6 C31 1.4227(17) . ?
O7 C35 1.3786(16) . ?
O7 C40 1.4254(18) . ?
O8 C38 1.3923(16) . ?
O8 C42 1.4204(18) . ?
O9 C46 1.3743(15) . ?
O9 C51 1.4232(18) . ?
O10 C49 1.3842(15) . ?
O10 C53 1.4297(16) . ?
C1 C2 1.3941(17) . ?
C1 C6 1.3903(17) . ?
C1 C55 1.5159(16) . ?
C2 C3 1.3943(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3873(17) . ?
C4 C5 1.3970(16) . ?
C4 C11 1.5207(16) . ?
C5 C6 1.3913(17) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5091(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5022(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5172(15) . ?
C12 C13 1.3943(16) . ?
C12 C17 1.3889(17) . ?
C13 C14 1.3944(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3879(17) . ?
C15 C16 1.3900(17) . ?
C15 C22 1.5165(16) . ?
C16 C17 1.3945(17) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.4944(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5163(17) . ?
C23 C24 1.3886(19) . ?
C23 C28 1.3869(18) . ?
C24 C25 1.3950(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(2) . ?
C26 C27 1.3944(19) . ?
C26 C33 1.5208(17) . ?
C27 C28 1.3930(18) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.498(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5169(18) . ?
C34 C35 1.401(2) . ?
C34 C39 1.3879(19) . ?
C35 C36 1.3882(18) . ?
C36 H36 0.9300 . ?
C36 C37 1.3937(19) . ?
C37 C38 1.385(2) . ?
C37 C44 1.5149(17) . ?
C38 C39 1.3921(18) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.505(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.489(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5185(17) . ?
C45 C46 1.3962(19) . ?
C45 C50 1.3838(18) . ?
C46 C47 1.3910(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.3895(17) . ?
C48 C49 1.3890(17) . ?
C48 C55 1.5192(16) . ?
C49 C50 1.3961(17) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.503(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.509(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
N1 C56 1.4239(19) . ?
N1 C61 1.142(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.4930(19) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.510(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.5171(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.515(2) . ?
C60 C60 1.521(3) 2_666 ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
C2 O1 C7 117.94(9) . . ?
C5 O2 C9 117.63(9) . . ?
C13 O3 C18 118.21(9) . . ?
C16 O4 C20 118.13(10) . . ?
C24 O5 C29 119.47(12) . . ?
C27 O6 C31 118.03(10) . . ?
C35 O7 C40 117.28(10) . . ?
C38 O8 C42 114.07(11) . . ?
C46 O9 C51 117.47(10) . . ?
C49 O10 C53 117.83(10) . . ?
C2 C1 C55 121.41(11) . . ?
C6 C1 C2 118.44(11) . . ?
C6 C1 C55 120.02(10) . . ?
O1 C2 C1 116.30(10) . . ?
O1 C2 C3 123.39(11) . . ?
C1 C2 C3 120.31(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.25(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.45(10) . . ?
C3 C4 C11 120.38(10) . . ?
C5 C4 C11 121.16(10) . . ?
O2 C5 C4 116.27(10) . . ?
O2 C5 C6 123.44(10) . . ?
C6 C5 C4 120.29(11) . . ?
C1 C6 C5 121.26(11) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
O1 C7 C8 106.73(11) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C10 107.01(10) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.0 . . ?
C4 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C4 113.07(9) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.81(11) . . ?
C17 C12 C11 120.62(10) . . ?
C17 C12 C13 118.57(10) . . ?
O3 C13 C12 115.98(10) . . ?
O3 C13 C14 123.89(11) . . ?
C12 C13 C14 120.11(11) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.28(11) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.54(11) . . ?
C14 C15 C22 120.06(11) . . ?
C16 C15 C22 121.33(11) . . ?
O4 C16 C15 115.98(10) . . ?
O4 C16 C17 123.64(11) . . ?
C15 C16 C17 120.37(11) . . ?
C12 C17 C16 121.10(11) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 107.18(10) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.4 . . ?
O4 C20 H20B 110.4 . . ?
O4 C20 C21 106.84(12) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.7 . . ?
C15 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C15 109.70(10) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C24 C23 C22 121.06(12) . . ?
C28 C23 C22 120.23(12) . . ?
C28 C23 C24 118.63(12) . . ?
O5 C24 C23 115.99(12) . . ?
O5 C24 C25 123.82(13) . . ?
C23 C24 C25 120.16(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.28(13) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.55(12) . . ?
C25 C26 C33 120.95(13) . . ?
C27 C26 C33 120.50(12) . . ?
O6 C27 C26 116.56(11) . . ?
O6 C27 C28 123.40(12) . . ?
C28 C27 C26 120.04(12) . . ?
C23 C28 C27 121.32(13) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
O5 C29 H29A 110.1 . . ?
O5 C29 H29B 110.1 . . ?
O5 C29 C30 108.22(14) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
O6 C31 C32 107.71(11) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.2 . . ?
C26 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C26 111.91(10) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C35 C34 C33 121.04(12) . . ?
C39 C34 C33 120.92(13) . . ?
C39 C34 C35 118.01(12) . . ?
O7 C35 C34 116.36(11) . . ?
O7 C35 C36 123.00(13) . . ?
C36 C35 C34 120.64(13) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.92(13) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C44 120.31(13) . . ?
C38 C37 C36 118.53(12) . . ?
C38 C37 C44 121.15(12) . . ?
C37 C38 O8 119.25(11) . . ?
C37 C38 C39 120.61(13) . . ?
C39 C38 O8 120.10(13) . . ?
C34 C39 C38 121.27(13) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O7 C40 H40A 110.1 . . ?
O7 C40 H40B 110.1 . . ?
O7 C40 C41 107.96(12) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 109.9 . . ?
O8 C42 H42B 109.9 . . ?
O8 C42 C43 109.00(14) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.0 . . ?
C37 C44 H44B 109.0 . . ?
C37 C44 C45 112.73(10) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C46 C45 C44 120.91(12) . . ?
C50 C45 C44 120.80(12) . . ?
C50 C45 C46 118.29(11) . . ?
O9 C46 C45 116.38(11) . . ?
O9 C46 C47 123.39(12) . . ?
C47 C46 C45 120.23(12) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.25(12) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C55 119.17(11) . . ?
C49 C48 C47 118.66(11) . . ?
C49 C48 C55 122.08(11) . . ?
O10 C49 C48 116.78(11) . . ?
O10 C49 C50 123.26(11) . . ?
C48 C49 C50 119.95(11) . . ?
C45 C50 C49 121.61(12) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
O9 C51 H51A 110.3 . . ?
O9 C51 H51B 110.3 . . ?
O9 C51 C52 106.96(13) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 109.1 . . ?
O10 C53 H53B 109.1 . . ?
O10 C53 C54 112.64(11) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 C48 110.20(9) . . ?
C1 C55 H55A 109.6 . . ?
C1 C55 H55B 109.6 . . ?
C48 C55 H55A 109.6 . . ?
C48 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C61 N1 C56 177.92(17) . . ?
N1 C56 H56A 108.5 . . ?
N1 C56 H56B 108.5 . . ?
N1 C56 C57 115.28(12) . . ?
H56A C56 H56B 107.5 . . ?
C57 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.3 . . ?
C56 C57 C58 111.39(11) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.3 . . ?
C57 C58 H58A 108.3 . . ?
C57 C58 H58B 108.3 . . ?
C57 C58 C59 115.80(12) . . ?
H58A C58 H58B 107.4 . . ?
C59 C58 H58A 108.3 . . ?
C59 C58 H58B 108.3 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.34(12) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 C60 115.31(16) . 2_666 ?
C59 C60 H60A 108.4 . . ?
C59 C60 H60B 108.4 . . ?
C60 C60 H60A 108.4 2_666 . ?
C60 C60 H60B 108.4 2_666 . ?
H60A C60 H60B 107.5 . . ?

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
O1 C2 C3 C4 178.88(10) . . . . ?
O2 C5 C6 C1 -179.85(10) . . . . ?
O3 C13 C14 C15 179.86(10) . . . . ?
O4 C16 C17 C12 -179.17(11) . . . . ?
O5 C24 C25 C26 179.00(12) . . . . ?
O6 C27 C28 C23 -179.12(11) . . . . ?
O7 C35 C36 C37 178.80(12) . . . . ?
O8 C38 C39 C34 -177.69(11) . . . . ?
O9 C46 C47 C48 -179.65(11) . . . . ?
O10 C49 C50 C45 -177.86(11) . . . . ?
C1 C2 C3 C4 0.08(17) . . . . ?
C2 O1 C7 C8 173.72(11) . . . . ?
C2 C1 C6 C5 -0.80(17) . . . . ?
C2 C1 C55 C48 90.43(13) . . . . ?
C2 C3 C4 C5 -0.44(16) . . . . ?
C2 C3 C4 C11 179.93(10) . . . . ?
C3 C4 C5 O2 -179.55(9) . . . . ?
C3 C4 C5 C6 0.18(16) . . . . ?
C3 C4 C11 C12 -96.55(13) . . . . ?
C4 C5 C6 C1 0.45(17) . . . . ?
C4 C11 C12 C13 84.92(13) . . . . ?
C4 C11 C12 C17 -94.32(13) . . . . ?
C5 O2 C9 C10 179.37(9) . . . . ?
C5 C4 C11 C12 83.83(13) . . . . ?
C6 C1 C2 O1 -178.35(9) . . . . ?
C6 C1 C2 C3 0.53(17) . . . . ?
C6 C1 C55 C48 -85.30(13) . . . . ?
C7 O1 C2 C1 -162.36(11) . . . . ?
C7 O1 C2 C3 18.79(17) . . . . ?
C9 O2 C5 C4 172.86(9) . . . . ?
C9 O2 C5 C6 -6.86(16) . . . . ?
C11 C4 C5 O2 0.07(15) . . . . ?
C11 C4 C5 C6 179.80(10) . . . . ?
C11 C12 C13 O3 1.06(15) . . . . ?
C11 C12 C13 C14 179.82(10) . . . . ?
C11 C12 C17 C16 178.75(10) . . . . ?
C12 C13 C14 C15 1.20(17) . . . . ?
C13 O3 C18 C19 178.96(11) . . . . ?
C13 C12 C17 C16 -0.51(17) . . . . ?
C13 C14 C15 C16 -0.01(17) . . . . ?
C13 C14 C15 C22 177.09(10) . . . . ?
C14 C15 C16 O4 179.39(10) . . . . ?
C14 C15 C16 C17 -1.43(17) . . . . ?
C14 C15 C22 C23 -83.20(14) . . . . ?
C15 C16 C17 C12 1.71(18) . . . . ?
C15 C22 C23 C24 93.53(14) . . . . ?
C15 C22 C23 C28 -83.21(14) . . . . ?
C16 O4 C20 C21 175.33(12) . . . . ?
C16 C15 C22 C23 93.81(14) . . . . ?
C17 C12 C13 O3 -179.69(10) . . . . ?
C17 C12 C13 C14 -0.93(16) . . . . ?
C18 O3 C13 C12 -173.13(10) . . . . ?
C18 O3 C13 C14 8.16(16) . . . . ?
C20 O4 C16 C15 -170.22(11) . . . . ?
C20 O4 C16 C17 10.63(18) . . . . ?
C22 C15 C16 O4 2.33(16) . . . . ?
C22 C15 C16 C17 -178.49(11) . . . . ?
C22 C23 C24 O5 4.61(17) . . . . ?
C22 C23 C24 C25 -177.21(11) . . . . ?
C22 C23 C28 C27 176.02(11) . . . . ?
C23 C24 C25 C26 0.97(19) . . . . ?
C24 O5 C29 C30 177.65(13) . . . . ?
C24 C23 C28 C27 -0.79(18) . . . . ?
C24 C25 C26 C27 -0.29(19) . . . . ?
C24 C25 C26 C33 178.69(11) . . . . ?
C25 C26 C27 O6 179.65(10) . . . . ?
C25 C26 C27 C28 -0.91(18) . . . . ?
C25 C26 C33 C34 -91.76(15) . . . . ?
C26 C27 C28 C23 1.48(18) . . . . ?
C26 C33 C34 C35 83.56(15) . . . . ?
C26 C33 C34 C39 -94.40(15) . . . . ?
C27 O6 C31 C32 176.37(11) . . . . ?
C27 C26 C33 C34 87.20(15) . . . . ?
C28 C23 C24 O5 -178.60(11) . . . . ?
C28 C23 C24 C25 -0.42(18) . . . . ?
C29 O5 C24 C23 -160.77(13) . . . . ?
C29 O5 C24 C25 21.1(2) . . . . ?
C31 O6 C27 C26 -177.17(10) . . . . ?
C31 O6 C27 C28 3.41(17) . . . . ?
C33 C26 C27 O6 0.66(17) . . . . ?
C33 C26 C27 C28 -179.90(11) . . . . ?
C33 C34 C35 O7 4.06(18) . . . . ?
C33 C34 C35 C36 -176.51(12) . . . . ?
C33 C34 C39 C38 176.75(11) . . . . ?
C34 C35 C36 C37 -0.60(19) . . . . ?
C35 O7 C40 C41 178.62(12) . . . . ?
C35 C34 C39 C38 -1.26(18) . . . . ?
C35 C36 C37 C38 -0.58(19) . . . . ?
C35 C36 C37 C44 178.24(11) . . . . ?
C36 C37 C38 O8 178.64(11) . . . . ?
C36 C37 C38 C39 0.83(18) . . . . ?
C36 C37 C44 C45 -90.01(15) . . . . ?
C37 C38 C39 C34 0.11(19) . . . . ?
C37 C44 C45 C46 86.28(15) . . . . ?
C37 C44 C45 C50 -93.10(15) . . . . ?
C38 O8 C42 C43 -168.06(13) . . . . ?
C38 C37 C44 C45 88.78(15) . . . . ?
C39 C34 C35 O7 -177.93(11) . . . . ?
C39 C34 C35 C36 1.50(19) . . . . ?
C40 O7 C35 C34 179.43(12) . . . . ?
C40 O7 C35 C36 0.01(19) . . . . ?
C42 O8 C38 C37 103.86(14) . . . . ?
C42 O8 C38 C39 -78.31(15) . . . . ?
C44 C37 C38 O8 -0.17(17) . . . . ?
C44 C37 C38 C39 -177.98(11) . . . . ?
C44 C45 C46 O9 0.46(17) . . . . ?
C44 C45 C46 C47 -179.86(11) . . . . ?
C44 C45 C50 C49 179.19(11) . . . . ?
C45 C46 C47 C48 0.69(18) . . . . ?
C46 O9 C51 C52 -179.93(12) . . . . ?
C46 C45 C50 C49 -0.21(18) . . . . ?
C46 C47 C48 C49 -0.23(18) . . . . ?
C46 C47 C48 C55 176.37(11) . . . . ?
C47 C48 C49 O10 178.18(10) . . . . ?
C47 C48 C49 C50 -0.43(17) . . . . ?
C47 C48 C55 C1 -78.75(13) . . . . ?
C48 C49 C50 C45 0.66(18) . . . . ?
C49 O10 C53 C54 -65.38(15) . . . . ?
C49 C48 C55 C1 97.73(13) . . . . ?
C50 C45 C46 O9 179.86(10) . . . . ?
C50 C45 C46 C47 -0.46(18) . . . . ?
C51 O9 C46 C45 179.23(11) . . . . ?
C51 O9 C46 C47 -0.44(18) . . . . ?
C53 O10 C49 C48 158.30(11) . . . . ?
C53 O10 C49 C50 -23.14(17) . . . . ?
C55 C1 C2 O1 5.85(16) . . . . ?
C55 C1 C2 C3 -175.26(10) . . . . ?
C55 C1 C6 C5 175.06(10) . . . . ?
C55 C48 C49 O10 1.68(17) . . . . ?
C55 C48 C49 C50 -176.93(11) . . . . ?
N1 C56 C57 C58 -179.86(13) . . . . ?
C56 C57 C58 C59 -177.22(12) . . . . ?
C57 C58 C59 C60 177.53(12) . . . . ?
C58 C59 C60 C60 -178.78(14) . . . 2_666 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 94.2 19.1 '2 H2O'
2 -0.075 0.344 0.721 15.6 0.7 ?
3 0.075 0.656 0.279 15.6 0.7 ?

_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.678
