# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_20190805c
_audit_block_doi                 10.5517/ccdc.csd.cc24bzdw
_database_code_depnum_ccdc_archive 'CCDC 1976758'
loop_
_audit_author_name
_audit_author_address
XUQI
;Beijing Normal University
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C68 H60)'
_chemical_formula_sum            'C136 H120'
_chemical_formula_weight         1754.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         ch
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'

_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                   18.5396(2)
_cell_length_b                   18.9417(2)
_cell_length_c                   19.29380(10)
_cell_angle_alpha                91.1760(10)
_cell_angle_beta                 114.0070(10)
_cell_angle_gamma                115.3930(10)
_cell_volume                     5433.04(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6670
_cell_measurement_theta_min      2.5610
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.880
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  25.00   0.50    0.42    --  -47.70  57.00  60.00  176
  2  ω    -52.00  -8.00   0.50    0.42    --  -47.70 114.00 -52.00   88
  3  ω     62.00  87.00   0.50    0.42    --   47.70 171.00  89.00   50
  4  ω     77.00 102.00   0.50    1.69    --  104.75 171.00  89.00   50
  5  ω    130.00 165.00   0.50    1.69    --  104.75 114.00 -52.00   70
  6  ω    118.00 170.00   0.50    1.69    --  104.75  45.00  30.00  104
  7  ω    137.00 163.00   0.50    1.69    --  104.75  30.00 -60.00   52
  8  ω     92.00 178.00   0.50    1.69    --  104.75  30.00 120.00  172
  9  ω     78.00 109.00   0.50    1.69    --  104.75 -94.00 120.00   62
 10  ω     55.00  80.00   0.50    0.42    --   47.70-171.00  74.00   50
 11  ω     71.00 147.00   0.50    1.69    --  104.75-171.00  74.00  152
 12  ω     76.00 102.00   0.50    1.69    --  104.75-114.00-143.00   52
 13  ω     47.00  73.00   0.50    1.69    --  104.75 -94.00 -30.00   52
 14  ω     40.00  66.00   0.50    1.69    --  104.75 -45.00   0.00   52
 15  ω     33.00 116.00   0.50    1.69    --  104.75-125.00  60.00  166
 16  ω     11.00  59.00   0.50    0.42    --   47.70 -37.00-150.00   96
 17  ω      7.00  63.00   0.50    0.42    --   47.70-114.00-143.00  112
 18  ω     35.00 118.00   0.50    1.69    --  104.75 -45.00-180.00  166
 19  ω    -23.00   2.00   0.50    0.42    --   47.70 -37.00-150.00   50
 20  ω   -105.00 -80.00   0.50    0.42    --  -47.70-171.00  74.00   50
 21  ω   -119.00 -94.00   0.50    0.42    --  -47.70-125.00   0.00   50
 22  ω   -116.00 -72.00   0.50    0.42    --  -47.70-125.00  60.00   88
 23  ω   -119.00 -29.00   0.50    0.42    --  -47.70 -77.00 -60.00  180
 24  ω   -118.00 -29.00   0.50    1.69    -- -102.00  61.00 -30.00  178
 25  ω   -112.00 -46.00   0.50    1.69    -- -102.00 114.00 -52.00  132
 26  ω   -113.00 -87.00   0.50    0.42    --  -47.70 171.00  89.00   52
 27  ω   -117.00 -30.00   0.50    1.69    -- -102.00  61.00 150.00  174
 28  ω   -112.00 -29.00   0.50    1.69    -- -102.00  77.00 150.00  166
 29  ω   -145.00 -36.00   0.50    1.69    -- -102.00 171.00  89.00  218
 30  ω   -175.00 -89.00   0.50    1.69    -- -102.00 -30.00-180.00  172
 31  ω   -151.00-126.00   0.50    1.69    -- -102.00-114.00-143.00   50
 32  ω   -175.00 -89.00   0.50    1.69    -- -102.00 -30.00 -90.00  172
 33  ω   -161.00 -97.00   0.50    1.69    -- -102.00 -45.00  30.00  128
 34  ω   -117.00 -92.00   0.50    1.69    -- -102.00 125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086966000
_diffrn_orient_matrix_UB_12      0.0760745000
_diffrn_orient_matrix_UB_13      0.0121322000
_diffrn_orient_matrix_UB_21      0.0337701000
_diffrn_orient_matrix_UB_22      0.0031287000
_diffrn_orient_matrix_UB_23      0.0879287000
_diffrn_orient_matrix_UB_31      0.0975596000
_diffrn_orient_matrix_UB_32      0.0527961000
_diffrn_orient_matrix_UB_33      0.0146077000
_diffrn_oxdiff_digest_frames     
;
01d2e94488f2cb58988108b3e9c02b9d1a000395366
;
_diffrn_oxdiff_digest_hkl        
;
01dd514a38759bd4a72bacd66d91661165b316
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18403
_reflns_number_total             21828
_reflns_odcompleteness_completeness 99.88
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.352
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         21828
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1112
_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)+(0.1458P)²+14.8871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C113) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C129)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C97) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C136)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C99) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, : with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C116(H116), C40(H40), C125(H125), C39(H39), C118(H118), C58(H58), C53(H53),
 C123(H123), C93(H93), C121(H121), C28(H28), C36(H36), C46(H46), C107(H107),
 C104(H104), C24(H24), C33(H33), C120(H120), C94(H94), C97(H97), C51(H51),
 C108(H108), C3(H3), C105(H105), C37(H37), C15(H15), C49(H49), C25(H25),
 C27(H27), C82(H82), C90(H90), C48(H48), C96(H96), C70(H70), C4(H4), C6(H6),
 C79(H79), C7(H7), C9(H9), C10(H10), C75(H75), C76(H76), C78(H78), C73(H73),
 C81(H81), C72(H72)
3.b Idealised Me refined as rotating group:
 C132(H13A,H13B,H13C), C130(H13D,H13E,H13F), C136(H13G,H13H,H13I), C64(H64A,
 H64B,H64C), C131(H13J,H13K,H13L), C134(H13M,H13N,H13O), C63(H63A,H63B,H63C),
 C62(H62A,H62B,H62C), C44(H44A,H44B,H44C), C110(H11A,H11B,H11C), C66(H66A,H66B,
 H66C), C112(H11D,H11E,H11F), C111(H11G,H11H,H11I), C42(H42A,H42B,H42C),
 C99(H99A,H99B,H99C), C135(H13P,H13Q,H13R), C43(H43A,H43B,H43C), C68(H68A,H68B,
 H68C), C67(H67A,H67B,H67C), C101(H10A,H10B,H10C), C100(H10D,H10E,H10F),
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C113 C 0.1715(2) 0.76962(18) 0.91812(17) 0.0232(6) Uani 1 1 d . U . . .
C126 C 0.1203(2) 0.77119(18) 0.95906(18) 0.0239(6) Uani 1 1 d . U . . .
C115 C 0.1317(2) 0.86578(18) 0.84597(18) 0.0240(6) Uani 1 1 d . U . . .
C127 C 0.0820(2) 0.82341(18) 0.94640(18) 0.0239(6) Uani 1 1 d . U . . .
C114 C 0.1614(2) 0.80406(18) 0.85178(18) 0.0236(6) Uani 1 1 d . U . . .
C116 C 0.1472(2) 0.92161(19) 0.80065(18) 0.0261(6) Uani 1 1 d . U . . .
H116 H 0.1757 0.9187 0.7715 0.031 Uiso 1 1 calc R . . . .
C60 C 0.2670(2) 0.0878(2) 0.09379(19) 0.0269(6) Uani 1 1 d . U . . .
C59 C 0.2997(2) 0.1355(2) 0.04597(19) 0.0281(7) Uani 1 1 d . U . . .
C40 C 0.1875(2) 0.28004(19) -0.07946(19) 0.0266(6) Uani 1 1 d . U . . .
H40 H 0.1578 0.2246 -0.0858 0.032 Uiso 1 1 calc R . . . .
C125 C 0.0990(2) 0.71593(19) 1.00370(19) 0.0257(6) Uani 1 1 d . U . . .
H125 H 0.1209 0.6793 1.0096 0.031 Uiso 1 1 calc R . . . .
C119 C 0.0641(2) 0.9327(2) 0.88894(19) 0.0267(6) Uani 1 1 d . U . . .
C35 C 0.2339(2) 0.3306(2) -0.00509(19) 0.0268(6) Uani 1 1 d . U . . .
C34 C 0.2369(2) 0.2968(2) 0.06500(19) 0.0275(7) Uani 1 1 d . U . . .
C128 C 0.0931(2) 0.87435(19) 0.89383(18) 0.0254(6) Uani 1 1 d . U . . .
C122 C 0.0325(2) 0.8242(2) 0.98591(19) 0.0273(6) Uani 1 1 d . U . . .
C57 C 0.3016(2) 0.2104(2) 0.04351(19) 0.0275(7) Uani 1 1 d . U . . .
C92 C 0.2574(2) 0.7071(2) 1.01297(19) 0.0259(6) Uani 1 1 d . U . . .
C39 C 0.1854(2) 0.3117(2) -0.14374(19) 0.0279(7) Uani 1 1 d . U . . .
H39 H 0.1538 0.2768 -0.1927 0.033 Uiso 1 1 calc R . . . .
C124 C 0.0463(2) 0.7131(2) 1.03989(19) 0.0276(7) Uani 1 1 d . U . . .
C22 C 0.2275(2) 0.2344(2) 0.19430(19) 0.0276(7) Uani 1 1 d . U . . .
C118 C 0.0790(2) 0.9854(2) 0.84026(19) 0.0293(7) Uani 1 1 d . U . . .
H118 H 0.0597 1.0238 0.8370 0.035 Uiso 1 1 calc R . . . .
C50 C 0.2649(2) 0.0119(2) 0.0938(2) 0.0295(7) Uani 1 1 d . U . . .
C54 C 0.2419(2) 0.1171(2) 0.14395(19) 0.0269(6) Uani 1 1 d . U . . .
C56 C 0.2595(2) 0.2348(2) 0.08284(19) 0.0265(6) Uani 1 1 d . U . . .
C55 C 0.2438(2) 0.1962(2) 0.14203(19) 0.0270(6) Uani 1 1 d . U . . .
C117 C 0.1220(2) 0.98153(19) 0.79679(18) 0.0266(6) Uani 1 1 d . U . . .
C58 C 0.3522(2) 0.2634(2) 0.0108(2) 0.0303(7) Uani 1 1 d . U . . .
H58 H 0.3594 0.3152 0.0145 0.036 Uiso 1 1 calc R . . . .
C129 C 0.1366(2) 1.0379(2) 0.7420(2) 0.0293(7) Uani 1 1 d . U . . .
C47 C 0.3348(2) 0.1097(2) 0.0034(2) 0.0300(7) Uani 1 1 d . U . . .
C23 C 0.2350(2) 0.21397(19) 0.27072(19) 0.0280(7) Uani 1 1 d . U . . .
C53 C 0.2123(2) 0.0671(2) 0.18922(19) 0.0291(7) Uani 1 1 d . U . . .
H53 H 0.1925 0.0841 0.2201 0.035 Uiso 1 1 calc R . . . .
C38 C 0.2292(2) 0.3946(2) -0.13743(19) 0.0282(7) Uani 1 1 d . U . . .
C106 C 0.0975(3) 0.8152(2) 0.56039(19) 0.0307(7) Uani 1 1 d . U . . .
C123 C 0.0151(2) 0.7687(2) 1.03180(19) 0.0277(7) Uani 1 1 d . U . . .
H123 H -0.0179 0.7692 1.0572 0.033 Uiso 1 1 calc R . . . .
C93 C 0.2419(2) 0.6284(2) 1.0149(2) 0.0291(7) Uani 1 1 d . U . . .
H93 H 0.2093 0.5896 0.9682 0.035 Uiso 1 1 calc R . . . .
C91 C 0.2242(2) 0.7300(2) 0.93757(19) 0.0264(6) Uani 1 1 d . U . . .
C102 C 0.1825(2) 0.7798(2) 0.7958(2) 0.0300(7) Uani 1 1 d . U . . .
C121 C 0.0005(2) 0.8822(2) 0.9768(2) 0.0303(7) Uani 1 1 d . U . . .
H121 H -0.0322 0.8836 1.0023 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3175(2) 0.2262(2) 0.3282(2) 0.0321(7) Uani 1 1 d . U . . .
H28 H 0.3656 0.2415 0.3170 0.039 Uiso 1 1 calc R . . . .
C36 C 0.2764(2) 0.4131(2) 0.0019(2) 0.0297(7) Uani 1 1 d . U . . .
H36 H 0.3071 0.4479 0.0508 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3786(2) 0.1620(2) -0.0331(2) 0.0325(7) Uani 1 1 d . U . . .
H46 H 0.3995 0.1441 -0.0623 0.039 Uiso 1 1 calc R . . . .
C107 C 0.1878(3) 0.8434(2) 0.6116(2) 0.0318(7) Uani 1 1 d . U . . .
H107 H 0.2304 0.8692 0.5943 0.038 Uiso 1 1 calc R . . . .
C104 C 0.0637(3) 0.7676(2) 0.6653(2) 0.0316(7) Uani 1 1 d . U . . .
H104 H 0.0210 0.7420 0.6825 0.038 Uiso 1 1 calc R . . . .
C45 C 0.3920(2) 0.2407(2) -0.0267(2) 0.0301(7) Uani 1 1 d . U . . .
C52 C 0.2106(2) -0.0079(2) 0.1908(2) 0.0298(7) Uani 1 1 d . U . . .
C24 C 0.1639(2) 0.1898(2) 0.2886(2) 0.0311(7) Uani 1 1 d . U . . .
H24 H 0.1079 0.1804 0.2507 0.037 Uiso 1 1 calc R . . . .
C21 C 0.2106(2) 0.2989(2) 0.1783(2) 0.0299(7) Uani 1 1 d . U . . .
C103 C 0.1535(3) 0.7953(2) 0.71544(19) 0.0296(7) Uani 1 1 d . U . . .
C17 C 0.2263(3) 0.4197(2) 0.3464(2) 0.0368(8) Uani 1 1 d . U . . .
C33 C 0.2110(2) 0.3263(2) 0.11144(19) 0.0290(7) Uani 1 1 d . U . . .
H33 H 0.1934 0.3653 0.0980 0.035 Uiso 1 1 calc R . . . .
C120 C 0.0173(2) 0.9347(2) 0.9318(2) 0.0313(7) Uani 1 1 d . U . . .
H120 H -0.0021 0.9730 0.9287 0.038 Uiso 1 1 calc R . . . .
C94 C 0.2744(2) 0.6068(2) 1.0852(2) 0.0303(7) Uani 1 1 d . U . . .
H94 H 0.2621 0.5536 1.0846 0.036 Uiso 1 1 calc R . . . .
C97 C 0.3087(2) 0.7633(2) 1.0843(2) 0.0320(7) Uani 1 1 d . U . . .
H97 H 0.3209 0.8164 1.0851 0.038 Uiso 1 1 calc R . . . .
C51 C 0.2369(2) -0.0340(2) 0.1427(2) 0.0300(7) Uani 1 1 d . U . . .
H51 H 0.2360 -0.0835 0.1427 0.036 Uiso 1 1 calc R . . . .
C108 C 0.2164(3) 0.8342(2) 0.6879(2) 0.0312(7) Uani 1 1 d . U . . .
H108 H 0.2774 0.8540 0.7208 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3510(3) 0.4162(2) 0.3409(2) 0.0347(8) Uani 1 1 d . U . . .
H3 H 0.3738 0.3912 0.3201 0.042 Uiso 1 1 calc R . . . .
C105 C 0.0360(2) 0.7775(2) 0.5885(2) 0.0319(7) Uani 1 1 d . U . . .
H105 H -0.0249 0.7583 0.5558 0.038 Uiso 1 1 calc R . . . .
C37 C 0.2738(2) 0.4444(2) -0.0631(2) 0.0311(7) Uani 1 1 d . U . . .
H37 H 0.3025 0.4999 -0.0569 0.037 Uiso 1 1 calc R . . . .
C95 C 0.3249(2) 0.6631(2) 1.1565(2) 0.0326(7) Uani 1 1 d . U . . .
C16 C 0.1447(3) 0.4206(2) 0.3125(2) 0.0385(8) Uani 1 1 d . U . . .
C15 C 0.1072(2) 0.3426(2) 0.1939(2) 0.0319(7) Uani 1 1 d . U . . .
H15 H 0.0660 0.3137 0.1427 0.038 Uiso 1 1 calc R . . . .
C133 C 0.0237(2) 0.6461(2) 1.0833(2) 0.0320(7) Uani 1 1 d . U . . .
C49 C 0.2926(2) -0.0155(2) 0.0446(2) 0.0340(7) Uani 1 1 d . U . . .
H49 H 0.2873 -0.0667 0.0418 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1760(3) 0.1793(2) 0.3633(2) 0.0353(8) Uani 1 1 d . U . . .
H25 H 0.1274 0.1629 0.3741 0.042 Uiso 1 1 calc R . . . .
C65 C 0.4498(2) 0.3004(2) -0.0592(2) 0.0350(8) Uani 1 1 d . U . . .
C132 C 0.1501(3) 1.1200(2) 0.7736(2) 0.0343(7) Uani 1 1 d . U . . .
H13A H 0.0960 1.1133 0.7740 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.1641 1.1555 0.7408 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.1987 1.1424 0.8258 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.2259(3) 0.4264(2) -0.2103(2) 0.0343(8) Uani 1 1 d . U . . .
C61 C 0.1829(2) -0.0559(2) 0.2468(2) 0.0331(7) Uani 1 1 d . U . . .
C27 C 0.3287(3) 0.2158(2) 0.4027(2) 0.0354(8) Uani 1 1 d . U . . .
H27 H 0.3846 0.2245 0.4404 0.043 Uiso 1 1 calc R . . . .
C2 C 0.2566(3) 0.3863(2) 0.3068(2) 0.0330(7) Uani 1 1 d . U . . .
C82 C 0.1229(2) 0.6093(2) 0.6654(2) 0.0348(8) Uani 1 1 d . U . . .
H82 H 0.0875 0.6175 0.6841 0.042 Uiso 1 1 calc R . . . .
C90 C 0.2523(3) 0.7146(2) 0.8859(2) 0.0378(8) Uani 1 1 d . U . . .
H90 H 0.2876 0.6892 0.8993 0.045 Uiso 1 1 calc R . . . .
C1 C 0.1889(2) 0.3400(2) 0.2278(2) 0.0308(7) Uani 1 1 d . U . . .
C48 C 0.3265(2) 0.0312(2) 0.0018(2) 0.0338(7) Uani 1 1 d . U . . .
H48 H 0.3447 0.0118 -0.0290 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2883(3) 0.4875(2) 0.4105(2) 0.0427(9) Uani 1 1 d . U . . .
C96 C 0.3422(2) 0.7419(2) 1.1544(2) 0.0357(8) Uani 1 1 d . U . . .
H96 H 0.3769 0.7812 1.2009 0.043 Uiso 1 1 calc R . . . .
C14 C 0.0844(3) 0.3872(2) 0.2338(2) 0.0368(8) Uani 1 1 d . U . . .
C109 C 0.0700(3) 0.8261(2) 0.4763(2) 0.0369(8) Uani 1 1 d . U . . .
C26 C 0.2587(3) 0.1928(2) 0.4221(2) 0.0378(8) Uani 1 1 d . U . . .
C70 C 0.3709(3) 0.7441(2) 0.8055(2) 0.0420(9) Uani 1 1 d . U . . .
H70 H 0.4073 0.7785 0.8550 0.050 Uiso 1 1 calc R . . . .
C130 C 0.2194(3) 1.0519(2) 0.7318(2) 0.0388(8) Uani 1 1 d . U . . .
H13D H 0.2713 1.0723 0.7821 0.058 Uiso 1 1 calc GR . . . .
H13E H 0.2291 1.0901 0.7003 0.058 Uiso 1 1 calc GR . . . .
H13F H 0.2095 1.0020 0.7067 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.1529(3) 0.4878(2) 0.3539(3) 0.0449(10) Uani 1 1 d . U . . .
C19 C 0.2418(4) 0.5296(2) 0.4144(2) 0.0502(11) Uani 1 1 d . U . . .
C136 C -0.0207(3) 0.6580(3) 1.1310(3) 0.0405(9) Uani 1 1 d . U . . .
H13G H 0.0184 0.7093 1.1677 0.061 Uiso 1 1 calc GR . . . .
H13H H -0.0318 0.6162 1.1586 0.061 Uiso 1 1 calc GR . . . .
H13I H -0.0766 0.6560 1.0966 0.061 Uiso 1 1 calc GR . . . .
C98 C 0.3564(3) 0.6365(3) 1.2330(2) 0.0398(9) Uani 1 1 d . U . . .
C84 C 0.2668(3) 0.6503(2) 0.6620(3) 0.0465(10) Uani 1 1 d . U . . .
C88 C 0.2166(3) 0.5783(3) 0.6022(3) 0.0614(15) Uani 1 1 d . U . . .
C64 C 0.1929(3) -0.1316(2) 0.2456(2) 0.0404(9) Uani 1 1 d . U . . .
H64A H 0.1571 -0.1650 0.1935 0.061 Uiso 1 1 calc GR . . . .
H64B H 0.1731 -0.1606 0.2801 0.061 Uiso 1 1 calc GR . . . .
H64C H 0.2549 -0.1169 0.2624 0.061 Uiso 1 1 calc GR . . . .
C131 C 0.0528(3) 0.9988(2) 0.6623(2) 0.0427(9) Uani 1 1 d . U . . .
H13J H 0.0459 0.9489 0.6406 0.064 Uiso 1 1 calc GR . . . .
H13K H 0.0593 1.0342 0.6278 0.064 Uiso 1 1 calc GR . . . .
H13L H 0.0007 0.9888 0.6685 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.0206(3) 0.4161(2) 0.2028(3) 0.0429(9) Uani 1 1 d . U . . .
H13 H -0.025(3) 0.391(3) 0.145(3) 0.051 Uiso 1 1 d R . . . .
C5 C 0.3804(3) 0.5249(2) 0.4387(2) 0.0455(10) Uani 1 1 d . U . . .
C4 C 0.4105(3) 0.4824(2) 0.4050(2) 0.0442(9) Uani 1 1 d . U . . .
H4 H 0.4718 0.4993 0.4264 0.053 Uiso 1 1 calc R . . . .
C89 C 0.2297(3) 0.7359(3) 0.8139(2) 0.0455(10) Uani 1 1 d . U . . .
C134 C 0.1081(3) 0.6424(3) 1.1379(3) 0.0450(10) Uani 1 1 d . U . . .
H13M H 0.1325 0.6283 1.1078 0.067 Uiso 1 1 calc GR . . . .
H13N H 0.0933 0.6025 1.1668 0.067 Uiso 1 1 calc GR . . . .
H13O H 0.1519 0.6939 1.1735 0.067 Uiso 1 1 calc GR . . . .
C63 C 0.0840(3) -0.0803(3) 0.2236(3) 0.0439(9) Uani 1 1 d . U . . .
H63A H 0.0773 -0.0329 0.2255 0.066 Uiso 1 1 calc GR . . . .
H63B H 0.0668 -0.1093 0.2592 0.066 Uiso 1 1 calc GR . . . .
H63C H 0.0464 -0.1138 0.1715 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.0280(3) 0.4821(3) 0.2446(3) 0.0482(10) Uani 1 1 d . U . . .
H12 H -0.016(4) 0.501(3) 0.219(3) 0.058 Uiso 1 1 d R . . . .
C62 C 0.2416(3) -0.0034(2) 0.3308(2) 0.0453(10) Uani 1 1 d . U . . .
H62A H 0.3036 0.0126 0.3460 0.068 Uiso 1 1 calc GR . . . .
H62B H 0.2237 -0.0336 0.3656 0.068 Uiso 1 1 calc GR . . . .
H62C H 0.2341 0.0436 0.3332 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.4278(4) 0.6064(2) 0.4840(2) 0.0513(11) Uani 1 1 d . U . . .
H6 H 0.4903 0.6323 0.5114 0.062 Uiso 1 1 calc R . . . .
C44 C 0.1275(3) 0.4020(3) -0.2669(2) 0.0449(9) Uani 1 1 d . U . . .
H44A H 0.0909 0.3450 -0.2760 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.1236 0.4157 -0.3155 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.1066 0.4300 -0.2445 0.067 Uiso 1 1 calc GR . . . .
C79 C 0.1041(4) 0.4405(3) 0.5362(2) 0.0557(13) Uani 1 1 d . U . . .
H79 H 0.0444 0.4004 0.5110 0.067 Uiso 1 1 calc R . . . .
C11 C 0.1013(3) 0.5248(3) 0.3210(3) 0.0508(11) Uani 1 1 d . U . . .
C110 C 0.1007(3) 0.7823(3) 0.4358(2) 0.0520(11) Uani 1 1 d . U . . .
H11A H 0.1650 0.8055 0.4631 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.0825 0.7876 0.3828 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.0737 0.7263 0.4362 0.078 Uiso 1 1 calc GR . . . .
C29 C 0.2743(3) 0.1851(3) 0.5052(2) 0.0495(10) Uani 1 1 d . U . . .
C66 C 0.4612(3) 0.3858(3) -0.0424(3) 0.0445(9) Uani 1 1 d . U . . .
H66A H 0.4033 0.3834 -0.0665 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.4985 0.4206 -0.0633 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.4889 0.4064 0.0130 0.067 Uiso 1 1 calc GR . . . .
C112 C -0.0309(3) 0.7925(3) 0.4288(2) 0.0472(10) Uani 1 1 d . U . . .
H11D H -0.0606 0.7361 0.4264 0.071 Uiso 1 1 calc GR . . . .
H11E H -0.0448 0.8005 0.3769 0.071 Uiso 1 1 calc GR . . . .
H11F H -0.0510 0.8198 0.4530 0.071 Uiso 1 1 calc GR . . . .
C111 C 0.1164(3) 0.9163(3) 0.4792(3) 0.0522(11) Uani 1 1 d . U . . .
H11G H 0.0985 0.9437 0.5060 0.078 Uiso 1 1 calc GR . . . .
H11H H 0.0992 0.9239 0.4270 0.078 Uiso 1 1 calc GR . . . .
H11I H 0.1804 0.9376 0.5065 0.078 Uiso 1 1 calc GR . . . .
C87 C 0.2888(5) 0.5615(3) 0.6040(3) 0.0627(15) Uani 1 1 d . U . . .
C42 C 0.2609(3) 0.3885(3) -0.2510(3) 0.0510(11) Uani 1 1 d . U . . .
H42A H 0.3230 0.4048 -0.2172 0.077 Uiso 1 1 calc GR . . . .
H42B H 0.2552 0.4059 -0.2984 0.077 Uiso 1 1 calc GR . . . .
H42C H 0.2264 0.3309 -0.2630 0.077 Uiso 1 1 calc GR . . . .
C99 C 0.2750(3) 0.5741(3) 1.2399(3) 0.0502(11) Uani 1 1 d . U . . .
H99A H 0.2364 0.5964 1.2371 0.075 Uiso 1 1 calc GR . . . .
H99B H 0.2949 0.5595 1.2889 0.075 Uiso 1 1 calc GR . . . .
H99C H 0.2426 0.5272 1.1980 0.075 Uiso 1 1 calc GR . . . .
C135 C -0.0432(3) 0.5665(2) 1.0217(3) 0.0501(10) Uani 1 1 d . U . . .
H13P H -0.0967 0.5688 0.9881 0.075 Uiso 1 1 calc GR . . . .
H13Q H -0.0582 0.5232 1.0471 0.075 Uiso 1 1 calc GR . . . .
H13R H -0.0165 0.5577 0.9912 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.2850(4) 0.6117(3) 0.4463(3) 0.0541(12) Uani 1 1 d . U . . .
C86 C 0.3679(3) 0.6227(3) 0.6612(3) 0.0581(13) Uani 1 1 d . U . . .
C7 C 0.3808(4) 0.6474(3) 0.4872(3) 0.0606(14) Uani 1 1 d . U . . .
H7 H 0.4135 0.6999 0.5173 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2285(4) 0.6488(3) 0.4225(3) 0.0619(14) Uani 1 1 d . U . . .
H9 H 0.2508 0.7016 0.4475 0.074 Uiso 1 1 calc R . . . .
C43 C 0.2807(4) 0.5178(3) -0.1928(3) 0.0563(12) Uani 1 1 d . U . . .
H43A H 0.2557 0.5423 -0.1717 0.084 Uiso 1 1 calc GR . . . .
H43B H 0.2789 0.5339 -0.2401 0.084 Uiso 1 1 calc GR . . . .
H43C H 0.3419 0.5348 -0.1555 0.084 Uiso 1 1 calc GR . . . .
C85 C 0.3538(3) 0.6723(3) 0.6931(3) 0.0569(13) Uani 1 1 d . U . . .
C68 C 0.5435(3) 0.3072(3) -0.0223(3) 0.0485(10) Uani 1 1 d . U . . .
H68A H 0.5713 0.3265 0.0333 0.073 Uiso 1 1 calc GR . . . .
H68B H 0.5796 0.3442 -0.0429 0.073 Uiso 1 1 calc GR . . . .
H68C H 0.5385 0.2553 -0.0341 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.1386(4) 0.6060(3) 0.3610(3) 0.0590(13) Uani 1 1 d . U . . .
H10 H 0.1034 0.6315 0.3466 0.071 Uiso 1 1 calc R . . . .
C75 C 0.4379(4) 0.5403(3) 0.6742(3) 0.0609(13) Uani 1 1 d . U . . .
H75 H 0.4879 0.5322 0.6951 0.073 Uiso 1 1 calc R . . . .
C67 C 0.4052(3) 0.2708(3) -0.1482(3) 0.0549(12) Uani 1 1 d . U . . .
H67A H 0.3969 0.2177 -0.1609 0.082 Uiso 1 1 calc GR . . . .
H67B H 0.4430 0.3066 -0.1682 0.082 Uiso 1 1 calc GR . . . .
H67C H 0.3479 0.2696 -0.1712 0.082 Uiso 1 1 calc GR . . . .
C76 C 0.3428(4) 0.4700(4) 0.6049(3) 0.0677(15) Uani 1 1 d . U . . .
H76 H 0.3377 0.4221 0.5848 0.081 Uiso 1 1 calc R . . . .
C78 C 0.1844(4) 0.4262(4) 0.5397(3) 0.080(2) Uani 1 1 d . U . . .
H78 H 0.1707 0.3763 0.5147 0.096 Uiso 1 1 calc R . . . .
C101 C 0.4151(4) 0.6001(4) 1.2343(3) 0.0692(17) Uani 1 1 d . U . . .
H10A H 0.3812 0.5537 1.1916 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.4355 0.5845 1.2827 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.4661 0.6390 1.2295 0.104 Uiso 1 1 calc GR . . . .
C73 C 0.5059(3) 0.6578(4) 0.7705(3) 0.0615(14) Uani 1 1 d . U . . .
H73 H 0.5597 0.6565 0.7968 0.074 Uiso 1 1 calc R . . . .
C81 C 0.0877(5) 0.5416(4) 0.6051(3) 0.0707(16) Uani 1 1 d . U . . .
H81 H 0.0259 0.5087 0.5833 0.085 Uiso 1 1 calc R . . . .
C69 C 0.2736(4) 0.7184(3) 0.7687(3) 0.0569(12) Uani 1 1 d . U . . .
C71 C 0.4091(4) 0.7201(3) 0.7708(3) 0.0575(12) Uani 1 1 d . U . . .
C72 C 0.4860(4) 0.7189(3) 0.8082(3) 0.0703(16) Uani 1 1 d . U . . .
H72 H 0.5289 0.7538 0.8568 0.084 Uiso 1 1 calc R . . . .
C80 C 0.1297(4) 0.5166(3) 0.5735(3) 0.0579(12) Uani 1 1 d . U . . .
C77 C 0.2714(4) 0.4840(3) 0.5777(3) 0.0601(12) Uani 1 1 d . U . . .
C74 C 0.4443(4) 0.6091(3) 0.7010(3) 0.0628(13) Uani 1 1 d . U . . .
C100 C 0.4074(5) 0.7070(4) 1.3041(3) 0.084(2) Uani 1 1 d . U . . .
H10D H 0.4621 0.7460 1.3047 0.126 Uiso 1 1 calc GR . . . .
H10E H 0.4214 0.6877 1.3510 0.126 Uiso 1 1 calc GR . . . .
H10F H 0.3707 0.7314 1.3013 0.126 Uiso 1 1 calc GR . . . .
C32 C 0.3163(5) 0.1286(4) 0.5295(3) 0.0786(18) Uani 1 1 d . U . . .
H32A H 0.2765 0.0767 0.4939 0.118 Uiso 1 1 calc GR . . . .
H32B H 0.3256 0.1233 0.5814 0.118 Uiso 1 1 calc GR . . . .
H32C H 0.3730 0.1510 0.5283 0.118 Uiso 1 1 calc GR . . . .
C31 C 0.1886(5) 0.1477(6) 0.5116(4) 0.104(3) Uani 1 1 d . U . . .
H31A H 0.1649 0.1847 0.5058 0.156 Uiso 1 1 calc GR . . . .
H31B H 0.2001 0.1353 0.5617 0.156 Uiso 1 1 calc GR . . . .
H31C H 0.1456 0.0992 0.4713 0.156 Uiso 1 1 calc GR . . . .
C30 C 0.3431(6) 0.2658(4) 0.5599(3) 0.111(3) Uani 1 1 d . U . . .
H30A H 0.3910 0.2903 0.5459 0.166 Uiso 1 1 calc GR . . . .
H30B H 0.3668 0.2595 0.6124 0.166 Uiso 1 1 calc GR . . . .
H30C H 0.3156 0.2994 0.5563 0.166 Uiso 1 1 calc GR . . . .
C83 C 0.2155(3) 0.6629(3) 0.6946(3) 0.0519(10) Uiso 1 1 d . 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
C113 C126 1.470(4) . ?
C113 C114 1.429(4) . ?
C113 C91 1.413(4) . ?
C126 C127 1.418(4) . ?
C126 C125 1.397(4) . ?
C115 C114 1.480(4) . ?
C115 C116 1.395(4) . ?
C115 C128 1.421(4) . ?
C127 C128 1.429(4) . ?
C127 C122 1.416(4) . ?
C114 C102 1.417(5) . ?
C116 C117 1.393(4) . ?
C60 C59 1.434(5) . ?
C60 C50 1.422(5) . ?
C60 C54 1.423(5) . ?
C59 C57 1.405(5) . ?
C59 C47 1.423(5) . ?
C40 C35 1.396(5) . ?
C40 C39 1.382(4) . ?
C125 C124 1.399(5) . ?
C119 C128 1.412(4) . ?
C119 C118 1.403(5) . ?
C119 C120 1.432(5) . ?
C35 C34 1.499(4) . ?
C35 C36 1.389(5) . ?
C34 C56 1.413(5) . ?
C34 C33 1.380(5) . ?
C122 C123 1.405(5) . ?
C122 C121 1.439(5) . ?
C57 C56 1.476(4) . ?
C57 C58 1.409(5) . ?
C92 C93 1.397(5) . ?
C92 C91 1.487(4) . ?
C92 C97 1.393(5) . ?
C39 C38 1.399(5) . ?
C124 C123 1.386(5) . ?
C124 C133 1.536(4) . ?
C22 C55 1.428(5) . ?
C22 C23 1.499(4) . ?
C22 C21 1.396(5) . ?
C118 C117 1.392(5) . ?
C50 C51 1.399(5) . ?
C50 C49 1.430(5) . ?
C54 C55 1.485(4) . ?
C54 C53 1.394(5) . ?
C56 C55 1.429(4) . ?
C117 C129 1.537(4) . ?
C58 C45 1.395(5) . ?
C129 C132 1.535(5) . ?
C129 C130 1.536(5) . ?
C129 C131 1.533(5) . ?
C47 C46 1.394(5) . ?
C47 C48 1.427(5) . ?
C23 C28 1.388(5) . ?
C23 C24 1.388(5) . ?
C53 C52 1.408(5) . ?
C38 C37 1.393(5) . ?
C38 C41 1.529(4) . ?
C106 C107 1.388(5) . ?
C106 C105 1.389(5) . ?
C106 C109 1.539(4) . ?
C93 C94 1.393(5) . ?
C91 C90 1.376(5) . ?
C102 C103 1.501(4) . ?
C102 C89 1.403(5) . ?
C121 C120 1.352(5) . ?
C28 C27 1.397(5) . ?
C36 C37 1.391(5) . ?
C46 C45 1.397(5) . ?
C107 C108 1.391(5) . ?
C104 C103 1.379(5) . ?
C104 C105 1.402(5) . ?
C45 C65 1.535(5) . ?
C52 C51 1.380(5) . ?
C52 C61 1.532(5) . ?
C24 C25 1.397(5) . ?
C21 C33 1.402(4) . ?
C21 C1 1.493(5) . ?
C103 C108 1.403(5) . ?
C17 C16 1.391(6) . ?
C17 C2 1.392(5) . ?
C17 C18 1.417(6) . ?
C94 C95 1.394(5) . ?
C97 C96 1.391(5) . ?
C3 C2 1.419(5) . ?
C3 C4 1.400(5) . ?
C95 C96 1.391(5) . ?
C95 C98 1.535(5) . ?
C16 C14 1.388(6) . ?
C16 C20 1.406(6) . ?
C15 C1 1.407(5) . ?
C15 C14 1.425(5) . ?
C133 C136 1.530(5) . ?
C133 C134 1.525(5) . ?
C133 C135 1.532(6) . ?
C49 C48 1.353(5) . ?
C25 C26 1.392(6) . ?
C65 C66 1.547(6) . ?
C65 C68 1.530(5) . ?
C65 C67 1.535(6) . ?
C41 C44 1.539(6) . ?
C41 C42 1.532(5) . ?
C41 C43 1.528(6) . ?
C61 C64 1.524(5) . ?
C61 C63 1.539(5) . ?
C61 C62 1.540(5) . ?
C27 C26 1.391(6) . ?
C2 C1 1.454(5) . ?
C82 C81 1.424(7) . ?
C82 C83 1.411(6) . ?
C90 C89 1.401(5) . ?
C18 C19 1.423(7) . ?
C18 C5 1.381(7) . ?
C14 C13 1.432(6) . ?
C109 C110 1.536(6) . ?
C109 C112 1.518(6) . ?
C109 C111 1.534(6) . ?
C26 C29 1.532(5) . ?
C70 C69 1.477(7) . ?
C70 C71 1.345(7) . ?
C20 C19 1.409(7) . ?
C20 C11 1.381(7) . ?
C19 C8 1.390(6) . ?
C98 C99 1.526(6) . ?
C98 C101 1.511(6) . ?
C98 C100 1.532(7) . ?
C84 C88 1.425(7) . ?
C84 C85 1.328(7) . ?
C84 C83 1.424(6) . ?
C88 C87 1.492(8) . ?
C88 C80 1.378(7) . ?
C13 C12 1.398(6) . ?
C5 C4 1.429(7) . ?
C5 C6 1.440(6) . ?
C89 C69 1.527(7) . ?
C12 C11 1.432(7) . ?
C6 C7 1.411(8) . ?
C79 C78 1.599(9) . ?
C79 C80 1.382(7) . ?
C11 C10 1.430(6) . ?
C29 C32 1.552(8) . ?
C29 C31 1.497(9) . ?
C29 C30 1.499(7) . ?
C87 C86 1.373(8) . ?
C87 C77 1.394(7) . ?
C8 C7 1.428(8) . ?
C8 C9 1.434(8) . ?
C86 C85 1.283(8) . ?
C86 C74 1.448(7) . ?
C9 C10 1.427(8) . ?
C85 C71 1.420(7) . ?
C75 C76 1.633(9) . ?
C75 C74 1.331(8) . ?
C76 C77 1.356(8) . ?
C78 C77 1.353(8) . ?
C73 C72 1.598(9) . ?
C73 C74 1.324(8) . ?
C81 C80 1.376(7) . ?
C69 C83 1.422(7) . ?
C71 C72 1.321(8) . ?

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
C114 C113 C126 118.1(3) . . ?
C91 C113 C126 122.9(3) . . ?
C91 C113 C114 118.8(3) . . ?
C127 C126 C113 119.9(3) . . ?
C125 C126 C113 121.7(3) . . ?
C125 C126 C127 118.0(3) . . ?
C116 C115 C114 122.9(3) . . ?
C116 C115 C128 117.5(3) . . ?
C128 C115 C114 119.3(3) . . ?
C126 C127 C128 120.1(3) . . ?
C122 C127 C126 119.4(3) . . ?
C122 C127 C128 120.5(3) . . ?
C113 C114 C115 118.0(3) . . ?
C102 C114 C113 119.2(3) . . ?
C102 C114 C115 122.8(3) . . ?
C117 C116 C115 123.3(3) . . ?
C50 C60 C59 118.6(3) . . ?
C50 C60 C54 120.0(3) . . ?
C54 C60 C59 121.2(3) . . ?
C57 C59 C60 120.3(3) . . ?
C57 C59 C47 119.0(3) . . ?
C47 C59 C60 120.6(3) . . ?
C39 C40 C35 120.6(3) . . ?
C126 C125 C124 123.0(3) . . ?
C128 C119 C120 119.0(3) . . ?
C118 C119 C128 119.4(3) . . ?
C118 C119 C120 121.6(3) . . ?
C40 C35 C34 120.9(3) . . ?
C36 C35 C40 118.0(3) . . ?
C36 C35 C34 121.0(3) . . ?
C56 C34 C35 123.9(3) . . ?
C33 C34 C35 116.5(3) . . ?
C33 C34 C56 119.5(3) . . ?
C115 C128 C127 120.6(3) . . ?
C119 C128 C115 120.1(3) . . ?
C119 C128 C127 119.3(3) . . ?
C127 C122 C121 118.3(3) . . ?
C123 C122 C127 119.8(3) . . ?
C123 C122 C121 121.9(3) . . ?
C59 C57 C56 119.2(3) . . ?
C59 C57 C58 118.6(3) . . ?
C58 C57 C56 121.8(3) . . ?
C93 C92 C91 121.0(3) . . ?
C97 C92 C93 117.0(3) . . ?
C97 C92 C91 121.9(3) . . ?
C40 C39 C38 122.1(3) . . ?
C125 C124 C133 117.5(3) . . ?
C123 C124 C125 118.1(3) . . ?
C123 C124 C133 124.3(3) . . ?
C55 C22 C23 123.5(3) . . ?
C21 C22 C55 119.9(3) . . ?
C21 C22 C23 116.4(3) . . ?
C117 C118 C119 121.3(3) . . ?
C60 C50 C49 119.2(3) . . ?
C51 C50 C60 119.5(3) . . ?
C51 C50 C49 121.3(3) . . ?
C60 C54 C55 118.9(3) . . ?
C53 C54 C60 117.2(3) . . ?
C53 C54 C55 123.9(3) . . ?
C34 C56 C57 121.6(3) . . ?
C34 C56 C55 119.5(3) . . ?
C55 C56 C57 119.0(3) . . ?
C22 C55 C54 123.5(3) . . ?
C22 C55 C56 118.2(3) . . ?
C56 C55 C54 118.3(3) . . ?
C116 C117 C129 120.3(3) . . ?
C118 C117 C116 118.1(3) . . ?
C118 C117 C129 121.5(3) . . ?
C45 C58 C57 122.2(3) . . ?
C132 C129 C117 111.1(3) . . ?
C132 C129 C130 108.1(3) . . ?
C130 C129 C117 111.5(3) . . ?
C131 C129 C117 108.1(3) . . ?
C131 C129 C132 108.9(3) . . ?
C131 C129 C130 109.2(3) . . ?
C59 C47 C48 118.4(3) . . ?
C46 C47 C59 119.8(3) . . ?
C46 C47 C48 121.7(3) . . ?
C28 C23 C22 119.4(3) . . ?
C28 C23 C24 118.5(3) . . ?
C24 C23 C22 121.9(3) . . ?
C54 C53 C52 123.7(3) . . ?
C39 C38 C41 119.9(3) . . ?
C37 C38 C39 116.8(3) . . ?
C37 C38 C41 123.2(3) . . ?
C107 C106 C105 117.2(3) . . ?
C107 C106 C109 119.6(3) . . ?
C105 C106 C109 123.2(3) . . ?
C124 C123 C122 121.2(3) . . ?
C94 C93 C92 121.4(3) . . ?
C113 C91 C92 125.1(3) . . ?
C90 C91 C113 119.1(3) . . ?
C90 C91 C92 115.7(3) . . ?
C114 C102 C103 123.6(3) . . ?
C89 C102 C114 119.3(3) . . ?
C89 C102 C103 117.0(3) . . ?
C120 C121 C122 121.0(3) . . ?
C23 C28 C27 120.6(3) . . ?
C35 C36 C37 121.1(3) . . ?
C47 C46 C45 121.4(3) . . ?
C106 C107 C108 122.1(3) . . ?
C103 C104 C105 120.9(3) . . ?
C58 C45 C46 117.9(3) . . ?
C58 C45 C65 121.4(3) . . ?
C46 C45 C65 120.7(3) . . ?
C53 C52 C61 119.7(3) . . ?
C51 C52 C53 117.7(3) . . ?
C51 C52 C61 122.5(3) . . ?
C23 C24 C25 120.4(3) . . ?
C22 C21 C33 119.6(3) . . ?
C22 C21 C1 123.5(3) . . ?
C33 C21 C1 116.9(3) . . ?
C104 C103 C102 120.7(3) . . ?
C104 C103 C108 118.3(3) . . ?
C108 C103 C102 120.9(3) . . ?
C16 C17 C2 124.8(4) . . ?
C16 C17 C18 108.3(4) . . ?
C2 C17 C18 120.4(4) . . ?
C34 C33 C21 121.6(3) . . ?
C121 C120 C119 121.6(3) . . ?
C93 C94 C95 121.3(3) . . ?
C96 C97 C92 121.5(3) . . ?
C52 C51 C50 121.8(3) . . ?
C107 C108 C103 120.2(3) . . ?
C4 C3 C2 121.5(4) . . ?
C106 C105 C104 121.4(3) . . ?
C36 C37 C38 121.5(3) . . ?
C94 C95 C98 119.9(3) . . ?
C96 C95 C94 117.2(3) . . ?
C96 C95 C98 122.9(3) . . ?
C17 C16 C20 109.2(4) . . ?
C14 C16 C17 122.3(4) . . ?
C14 C16 C20 121.8(4) . . ?
C1 C15 C14 123.5(3) . . ?
C136 C133 C124 112.0(3) . . ?
C136 C133 C135 108.1(3) . . ?
C134 C133 C124 110.7(3) . . ?
C134 C133 C136 108.7(3) . . ?
C134 C133 C135 109.8(3) . . ?
C135 C133 C124 107.4(3) . . ?
C48 C49 C50 121.7(3) . . ?
C26 C25 C24 121.9(4) . . ?
C45 C65 C66 113.1(3) . . ?
C45 C65 C67 109.4(3) . . ?
C68 C65 C45 109.4(3) . . ?
C68 C65 C66 107.8(3) . . ?
C68 C65 C67 109.9(4) . . ?
C67 C65 C66 107.0(3) . . ?
C38 C41 C44 108.8(3) . . ?
C38 C41 C42 109.6(3) . . ?
C42 C41 C44 108.4(3) . . ?
C43 C41 C38 113.3(3) . . ?
C43 C41 C44 107.9(3) . . ?
C43 C41 C42 108.7(4) . . ?
C52 C61 C63 109.2(3) . . ?
C52 C61 C62 109.8(3) . . ?
C64 C61 C52 112.3(3) . . ?
C64 C61 C63 108.8(3) . . ?
C64 C61 C62 108.2(3) . . ?
C63 C61 C62 108.5(3) . . ?
C26 C27 C28 121.8(3) . . ?
C17 C2 C3 116.2(3) . . ?
C17 C2 C1 113.6(3) . . ?
C3 C2 C1 128.4(3) . . ?
C83 C82 C81 115.0(4) . . ?
C91 C90 C89 122.4(3) . . ?
C15 C1 C21 119.3(3) . . ?
C15 C1 C2 120.2(3) . . ?
C2 C1 C21 119.9(3) . . ?
C49 C48 C47 121.0(3) . . ?
C17 C18 C19 106.8(4) . . ?
C5 C18 C17 124.5(4) . . ?
C5 C18 C19 122.6(4) . . ?
C97 C96 C95 121.5(3) . . ?
C16 C14 C15 114.4(4) . . ?
C16 C14 C13 114.7(4) . . ?
C15 C14 C13 129.5(4) . . ?
C110 C109 C106 108.8(3) . . ?
C112 C109 C106 112.5(3) . . ?
C112 C109 C110 108.5(3) . . ?
C112 C109 C111 108.7(3) . . ?
C111 C109 C106 108.6(3) . . ?
C111 C109 C110 109.8(4) . . ?
C25 C26 C29 122.7(4) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 120.4(4) . . ?
C71 C70 C69 123.1(4) . . ?
C16 C20 C19 107.3(4) . . ?
C11 C20 C16 123.5(4) . . ?
C11 C20 C19 123.0(4) . . ?
C20 C19 C18 108.4(4) . . ?
C8 C19 C18 123.0(5) . . ?
C8 C19 C20 122.8(5) . . ?
C99 C98 C95 109.8(3) . . ?
C99 C98 C100 106.3(4) . . ?
C101 C98 C95 109.9(3) . . ?
C101 C98 C99 109.3(4) . . ?
C101 C98 C100 110.1(5) . . ?
C100 C98 C95 111.3(3) . . ?
C85 C84 C88 109.8(4) . . ?
C85 C84 C83 131.0(5) . . ?
C83 C84 C88 113.6(4) . . ?
C84 C88 C87 102.0(4) . . ?
C80 C88 C84 132.0(5) . . ?
C80 C88 C87 120.0(5) . . ?
C12 C13 C14 122.3(4) . . ?
C18 C5 C4 113.8(4) . . ?
C18 C5 C6 115.0(4) . . ?
C4 C5 C6 129.8(4) . . ?
C3 C4 C5 122.3(4) . . ?
C102 C89 C69 126.7(3) . . ?
C90 C89 C102 119.2(3) . . ?
C90 C89 C69 113.4(3) . . ?
C13 C12 C11 121.0(4) . . ?
C7 C6 C5 120.9(5) . . ?
C80 C79 C78 115.3(5) . . ?
C20 C11 C12 114.8(4) . . ?
C20 C11 C10 115.1(5) . . ?
C10 C11 C12 128.9(5) . . ?
C26 C29 C32 109.4(4) . . ?
C31 C29 C26 112.4(4) . . ?
C31 C29 C32 106.1(5) . . ?
C31 C29 C30 114.2(6) . . ?
C30 C29 C26 108.3(4) . . ?
C30 C29 C32 106.0(5) . . ?
C86 C87 C88 105.6(4) . . ?
C86 C87 C77 127.3(6) . . ?
C77 C87 C88 121.8(5) . . ?
C19 C8 C7 114.0(5) . . ?
C19 C8 C9 115.1(5) . . ?
C7 C8 C9 130.0(5) . . ?
C87 C86 C74 119.4(5) . . ?
C85 C86 C87 111.3(5) . . ?
C85 C86 C74 123.4(5) . . ?
C6 C7 C8 122.8(4) . . ?
C10 C9 C8 121.0(4) . . ?
C84 C85 C71 117.2(5) . . ?
C86 C85 C84 111.4(5) . . ?
C86 C85 C71 125.4(5) . . ?
C9 C10 C11 121.6(5) . . ?
C74 C75 C76 120.3(5) . . ?
C77 C76 C75 117.5(5) . . ?
C77 C78 C79 122.3(6) . . ?
C74 C73 C72 118.8(4) . . ?
C80 C81 C82 131.0(6) . . ?
C70 C69 C89 121.9(4) . . ?
C83 C69 C70 119.8(5) . . ?
C83 C69 C89 117.2(5) . . ?
C70 C71 C85 117.8(5) . . ?
C72 C71 C70 124.6(5) . . ?
C72 C71 C85 115.1(5) . . ?
C71 C72 C73 120.4(5) . . ?
C88 C80 C79 121.8(6) . . ?
C81 C80 C88 106.6(5) . . ?
C81 C80 C79 129.9(6) . . ?
C76 C77 C87 116.6(6) . . ?
C78 C77 C87 117.5(6) . . ?
C78 C77 C76 124.7(6) . . ?
C75 C74 C86 117.9(6) . . ?
C73 C74 C86 116.0(5) . . ?
C73 C74 C75 124.3(6) . . ?
C82 C83 C84 120.9(4) . . ?
C82 C83 C69 126.5(4) . . ?
C69 C83 C84 110.2(4) . . ?

_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 0.229 0.730 7.2 0.0 ?
2 0.000 0.771 0.270 7.2 0.0 ?
3 0.083 0.625 0.480 7.2 0.0 ?
4 0.141 0.512 0.857 9.7 0.0 ?
5 0.500 0.000 -0.806 1009.0 166.0 ?
6 0.859 0.488 0.143 9.7 0.0 ?
7 0.917 0.375 0.520 7.2 0.0 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_20190805b
_audit_block_doi                 10.5517/ccdc.csd.cc24bzhz
_database_code_depnum_ccdc_archive 'CCDC 1976761'
loop_
_audit_author_name
_audit_author_address
XUQI
;Beijing Normal University
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H10, C78 H58'
_chemical_formula_sum            'C84 H68'
_chemical_formula_weight         1077.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
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'

_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                   18.1041(3)
_cell_length_b                   13.2301(2)
_cell_length_c                   25.0781(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.108(2)
_cell_angle_gamma                90
_cell_volume                     5825.51(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22596
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2500
_cell_measurement_theta_min      2.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36723
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.994
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  66.00   0.50    1.89    --   47.70 -77.00  25.00  180
  2  ω     50.00 128.00   0.50    7.55    --  104.75 -77.00  25.00  156
  3  ω     65.00 109.00   0.50    7.55    --  104.75 -94.00 -30.00   88
  4  ω     63.00  89.00   0.50    7.55    --  104.75 -94.00   0.00   52
  5  ω     41.00 109.00   0.50    7.55    --  104.75 -94.00-120.00  136
  6  ω    137.00 170.00   0.50    7.55    --  104.75  15.00 -90.00   66
  7  ω    106.00 132.00   0.50    7.55    --  104.75  15.00 -90.00   52
  8  ω     92.00 177.00   0.50    7.55    --  104.75  45.00 120.00  170
  9  ω     82.00 176.00   0.50    7.55    --  104.75  77.00 151.00  188
 10  ω     63.00 103.00   0.50    1.89    --   47.70  77.00 151.00   80
 11  ω    -70.00  22.00   0.50    1.89    --  -47.70  77.00 151.00  184
 12  ω    -73.00 -48.00   0.50    7.55    -- -102.00  77.00 151.00   50
 13  ω   -114.00 -89.00   0.50    7.55    -- -102.00  30.00  30.00   50
 14  ω    -83.00 -35.00   0.50    7.55    -- -102.00  30.00  30.00   96
 15  ω    -96.00 -71.00   0.50    1.89    --  -47.70 -77.00  25.00   50
 16  ω   -108.00 -71.00   0.50    1.89    --  -47.70-125.00  90.00   74
 17  ω   -158.00 -85.00   0.50    7.55    -- -102.00 -61.00  90.00  146
 18  ω   -175.00-144.00   0.50    7.55    -- -102.00 -77.00  25.00   62
 19  ω   -110.00 -76.00   0.50    1.89    --  -47.70-125.00-180.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258021000
_diffrn_orient_matrix_UB_12      -0.0034529000
_diffrn_orient_matrix_UB_13      -0.0632204000
_diffrn_orient_matrix_UB_21      -0.0453465000
_diffrn_orient_matrix_UB_22      -0.0973819000
_diffrn_orient_matrix_UB_23      0.0033456000
_diffrn_orient_matrix_UB_31      -0.0705217000
_diffrn_orient_matrix_UB_32      0.0638303000
_diffrn_orient_matrix_UB_33      0.0017870000
_diffrn_oxdiff_digest_frames     
;
0125e14a864beaeec1b960153204e09849000298b8d
;
_diffrn_oxdiff_digest_hkl        
;
01cf6bbc44e409aab5292b59fa07a6a202b5fd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9976
_reflns_number_total             11598
_reflns_odcompleteness_completeness 99.12
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.504
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.396
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1432
_refine_ls_restrained_S_all      2.396
_refine_ls_shift/su_max          1.338
_refine_ls_shift/su_mean         0.004
_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          0.4602
_refine_ls_wR_factor_ref         0.4867
_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.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C57(H57), C39(H39), C51(H51), C56(H56), C63(H63), C62(H62),
 C4(H4), C72(H72), C52(H52), C37(H37), C55(H55), C54(H54), C66(H66), C65(H65),
 C71(H71), C2(H2), C29(H29), C69(H69), C27(H27), C68(H68)
2.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C82(H82A,H82B,H82C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C79 C 0.9763(2) 0.9740(5) 0.65197(13) 0.0583(16) Uani 1 1 d . . . . .
H79A H 0.9814 0.9383 0.6197 0.087 Uiso 1 1 calc GR . . . .
H79B H 0.9846 0.9281 0.6825 0.087 Uiso 1 1 calc GR . . . .
H79C H 1.0133 1.0274 0.6600 0.087 Uiso 1 1 calc GR . . . .
C82 C 0.82949(17) 0.9549(2) 0.53757(13) 0.0240(7) Uani 1 1 d . . . . .
H82A H 0.7868 0.9329 0.5091 0.036 Uiso 1 1 calc GR . . . .
H82B H 0.8724 0.9119 0.5382 0.036 Uiso 1 1 calc GR . . . .
H82C H 0.8421 1.0233 0.5306 0.036 Uiso 1 1 calc GR . . . .
C81 C 0.8069(2) 0.9488(4) 0.59881(17) 0.0501(12) Uani 1 1 d . . . . .
H81A H 0.8097 0.8801 0.6127 0.060 Uiso 1 1 calc R . . . .
H81B H 0.7565 0.9760 0.5968 0.060 Uiso 1 1 calc R . . . .
C16 C 0.59544(18) 0.7697(3) 0.45864(13) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.79724(19) 0.6872(3) 0.57727(13) 0.0285(7) Uani 1 1 d . . . . .
C35 C 0.59207(18) 0.7252(3) 0.62601(13) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.59220(18) 0.7567(3) 0.51428(13) 0.0259(7) Uani 1 1 d . . . . .
C48 C 0.79494(18) 0.6688(3) 0.63284(13) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.73377(19) 0.7289(3) 0.48057(14) 0.0290(8) Uani 1 1 d . . . . .
C47 C 0.73085(19) 0.7032(3) 0.65051(13) 0.0272(7) Uani 1 1 d . . . . .
C11 C 0.66254(18) 0.7307(3) 0.55370(14) 0.0265(7) Uani 1 1 d . . . . .
C40 C 0.52222(19) 0.7352(3) 0.58516(14) 0.0272(7) Uani 1 1 d . . . . .
C9 C 0.52362(18) 0.7723(3) 0.53072(13) 0.0257(7) Uani 1 1 d . . . . .
C6 C 0.52907(19) 0.7998(3) 0.41983(14) 0.0277(7) Uani 1 1 d . . . . .
C73 C 0.6570(2) 0.7462(3) 0.78027(14) 0.0290(7) Uani 1 1 d . . . . .
C45 C 0.66298(18) 0.7240(3) 0.61016(13) 0.0259(7) Uani 1 1 d . . . . .
C49 C 0.86009(19) 0.6158(3) 0.66738(13) 0.0276(7) Uani 1 1 d . . . . .
C61 C 0.80145(19) 0.7554(3) 0.74710(13) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.5906(2) 0.7043(3) 0.68080(14) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.5308(2) 0.8096(3) 0.36368(14) 0.0310(8) Uani 1 1 d . . . . .
H5 H 0.4872 0.8300 0.3379 0.037 Uiso 1 1 calc R . . . .
C76 C 0.8494(2) 0.8125(3) 0.84209(14) 0.0291(7) Uani 1 1 d . . . . .
C77 C 0.79697(19) 0.7586(3) 0.80099(13) 0.0274(7) Uani 1 1 d . . . . .
C7 C 0.46534(19) 0.8286(3) 0.43884(14) 0.0280(7) Uani 1 1 d . . . . .
H7 H 0.4232 0.8535 0.4132 0.034 Uiso 1 1 calc R . . . .
C57 C 0.7837(2) 0.5230(3) 0.72303(14) 0.0302(8) Uani 1 1 d . . . . .
H57 H 0.7392 0.5326 0.6957 0.036 Uiso 1 1 calc R . . . .
C59 C 0.66097(19) 0.7206(3) 0.72368(13) 0.0278(7) Uani 1 1 d . . . . .
C60 C 0.73065(18) 0.7231(3) 0.70782(13) 0.0260(7) Uani 1 1 d . . . . .
C78 C 0.72673(19) 0.7526(3) 0.81719(13) 0.0278(7) Uani 1 1 d . . . . .
C38 C 0.4550(2) 0.6646(3) 0.65016(14) 0.0311(8) Uani 1 1 d . . . . .
C75 C 0.8133(2) 0.8383(3) 0.88413(14) 0.0316(8) Uani 1 1 d . . . . .
C64 C 0.9093(2) 0.8686(3) 0.83229(15) 0.0328(8) Uani 1 1 d . . . . .
C39 C 0.45657(19) 0.7005(3) 0.59834(14) 0.0293(7) Uani 1 1 d . . . . .
H39 H 0.4113 0.7014 0.5711 0.035 Uiso 1 1 calc R . . . .
C17 C 0.39591(18) 0.8837(3) 0.50953(13) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.6647(2) 0.7529(3) 0.44234(14) 0.0287(7) Uani 1 1 d . . . . .
C25 C 0.8683(2) 0.6874(3) 0.56245(14) 0.0307(8) Uani 1 1 d . . . . .
C58 C 0.85420(19) 0.5559(3) 0.71429(13) 0.0278(7) Uani 1 1 d . . . . .
C74 C 0.7376(2) 0.8026(3) 0.86868(14) 0.0302(8) Uani 1 1 d . . . . .
C12 C 0.73119(19) 0.7183(3) 0.53767(13) 0.0289(8) Uani 1 1 d . . . . .
C8 C 0.46105(19) 0.8225(3) 0.49318(14) 0.0274(7) Uani 1 1 d . . . . .
C53 C 0.9219(2) 0.5259(3) 0.75299(14) 0.0310(8) Uani 1 1 d . . . . .
C30 C 0.9366(2) 0.6741(3) 0.60401(15) 0.0323(8) Uani 1 1 d . . . . .
C50 C 0.9313(2) 0.6263(3) 0.65487(14) 0.0303(8) Uani 1 1 d . . . . .
C51 C 0.9980(2) 0.5891(3) 0.69331(15) 0.0337(8) Uani 1 1 d . . . . .
H51 H 1.0453 0.5956 0.6852 0.040 Uiso 1 1 calc R . . . .
C56 C 0.7803(2) 0.4771(3) 0.77130(15) 0.0342(8) Uani 1 1 d . . . . .
H56 H 0.7332 0.4585 0.7769 0.041 Uiso 1 1 calc R . . . .
C26 C 0.8721(2) 0.7155(3) 0.50858(14) 0.0314(8) Uani 1 1 d . . . . .
C63 C 0.91918(19) 0.8555(3) 0.77774(14) 0.0312(8) Uani 1 1 d . . . . .
H63 H 0.9619 0.8841 0.7693 0.037 Uiso 1 1 calc R . . . .
C62 C 0.86850(19) 0.8026(3) 0.73674(14) 0.0291(7) Uani 1 1 d . . . . .
H62 H 0.8779 0.7974 0.7020 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5955(2) 0.7894(3) 0.34714(14) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.5950 0.7942 0.3101 0.039 Uiso 1 1 calc R . . . .
C70 C 0.6796(2) 0.8493(3) 0.88610(14) 0.0332(8) Uani 1 1 d . . . . .
C14 C 0.8028(2) 0.7179(3) 0.46394(14) 0.0314(8) Uani 1 1 d . . . . .
C72 C 0.5941(2) 0.7863(3) 0.80020(14) 0.0327(8) Uani 1 1 d . . . . .
H72 H 0.5448 0.7796 0.7784 0.039 Uiso 1 1 calc R . . . .
C1 C 0.7988(2) 0.7085(3) 0.40562(15) 0.0351(8) Uani 1 1 d . . . . .
C52 C 0.9935(2) 0.5446(3) 0.74137(15) 0.0352(8) Uani 1 1 d . . . . .
H52 H 1.0379 0.5263 0.7669 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6641(2) 0.7610(3) 0.38581(14) 0.0317(8) Uani 1 1 d . . . . .
C67 C 0.8361(2) 0.9179(3) 0.92001(14) 0.0341(8) Uani 1 1 d . . . . .
C37 C 0.5227(2) 0.6714(3) 0.69192(14) 0.0305(8) Uani 1 1 d . . . . .
H37 H 0.5221 0.6536 0.7277 0.037 Uiso 1 1 calc R . . . .
C55 C 0.8466(2) 0.4576(3) 0.81245(15) 0.0355(8) Uani 1 1 d . . . . .
H55 H 0.8434 0.4310 0.8461 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3812(2) 0.9814(3) 0.47387(15) 0.0343(8) Uani 1 1 d . . . . .
H19A H 0.4287 1.0151 0.4757 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.3479 1.0255 0.4876 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.3579 0.9637 0.4364 0.051 Uiso 1 1 calc GR . . . .
C54 C 0.9162(2) 0.4783(3) 0.80232(15) 0.0341(8) Uani 1 1 d . . . . .
H54 H 0.9604 0.4607 0.8283 0.041 Uiso 1 1 calc R . . . .
C66 C 0.9069(2) 0.9642(3) 0.91625(15) 0.0380(9) Uani 1 1 d . . . . .
H66 H 0.9300 1.0110 0.9428 0.046 Uiso 1 1 calc R . . . .
C20 C 0.4179(2) 0.9238(3) 0.56893(14) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.4184 0.8689 0.5941 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.3813 0.9735 0.5737 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.4675 0.9540 0.5761 0.047 Uiso 1 1 calc GR . . . .
C65 C 0.9409(2) 0.9409(3) 0.87425(15) 0.0361(8) Uani 1 1 d . . . . .
H65 H 0.9861 0.9733 0.8731 0.043 Uiso 1 1 calc R . . . .
C71 C 0.6048(2) 0.8341(3) 0.85046(15) 0.0355(8) Uani 1 1 d . . . . .
H71 H 0.5625 0.8573 0.8617 0.043 Uiso 1 1 calc R . . . .
C2 C 0.7311(2) 0.7356(3) 0.36988(14) 0.0365(9) Uani 1 1 d . . . . .
H2 H 0.7296 0.7372 0.3326 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3198(2) 0.8268(3) 0.49805(15) 0.0332(8) Uani 1 1 d . . . . .
H18A H 0.3012 0.8171 0.4591 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.2835 0.8654 0.5118 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.3272 0.7622 0.5160 0.050 Uiso 1 1 calc GR . . . .
C29 C 1.0058(2) 0.7054(4) 0.59331(15) 0.0380(9) Uani 1 1 d . . . . .
H29 H 1.0508 0.6970 0.6203 0.046 Uiso 1 1 calc R . . . .
C69 C 0.7044(3) 0.9228(3) 0.92960(15) 0.0399(9) Uani 1 1 d . . . . .
H69 H 0.6689 0.9501 0.9467 0.048 Uiso 1 1 calc R . . . .
C27 C 0.9424(2) 0.7517(4) 0.50139(16) 0.0391(9) Uani 1 1 d . . . . .
H27 H 0.9445 0.7786 0.4675 0.047 Uiso 1 1 calc R . . . .
C68 C 0.7790(3) 0.9533(3) 0.94620(15) 0.0398(9) Uani 1 1 d . . . . .
H68 H 0.7928 0.9983 0.9754 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3810(2) 0.6253(3) 0.66176(16) 0.0388(9) Uani 1 1 d . . . . .
C28 C 1.0084(2) 0.7484(4) 0.54340(17) 0.0433(10) Uani 1 1 d . . . . .
C21 C 0.8602(2) 0.6659(4) 0.37777(15) 0.0402(10) Uani 1 1 d . . . . .
C23 C 0.9033(2) 0.7511(4) 0.35686(17) 0.0471(11) Uani 1 1 d . . . . .
H23A H 0.8677 0.7928 0.3315 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.9392 0.7226 0.3386 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.9298 0.7914 0.3874 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.9161(3) 0.5907(4) 0.41404(19) 0.0470(10) Uani 1 1 d . . . . .
H22A H 0.9503 0.6269 0.4430 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.9447 0.5564 0.3920 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.8880 0.5422 0.4296 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.8224(3) 0.6042(5) 0.32671(18) 0.0545(12) Uani 1 1 d . . . . .
H24A H 0.7931 0.5504 0.3370 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.8609 0.5763 0.3106 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.7895 0.6473 0.3005 0.082 Uiso 1 1 calc GR . . . .
C31 C 1.0846(3) 0.7884(6) 0.53504(19) 0.0656(17) Uani 1 1 d . . . . .
C42 C 0.3940(3) 0.5608(5) 0.7130(2) 0.0641(15) Uani 1 1 d . . . . .
H42A H 0.4076 0.4935 0.7046 0.096 Uiso 1 1 calc GR . . . .
H42B H 0.3483 0.5586 0.7259 0.096 Uiso 1 1 calc GR . . . .
H42C H 0.4345 0.5892 0.7410 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.3363(3) 0.5629(6) 0.6132(2) 0.0727(19) Uani 1 1 d . . . . .
H44A H 0.3305 0.6011 0.5799 0.109 Uiso 1 1 calc GR . . . .
H44B H 0.2870 0.5470 0.6188 0.109 Uiso 1 1 calc GR . . . .
H44C H 0.3634 0.5015 0.6105 0.109 Uiso 1 1 calc GR . . . .
C43 C 0.3329(3) 0.7168(5) 0.6695(3) 0.0736(17) Uani 1 1 d . . . . .
H43A H 0.3603 0.7564 0.7000 0.110 Uiso 1 1 calc GR . . . .
H43B H 0.2858 0.6941 0.6765 0.110 Uiso 1 1 calc GR . . . .
H43C H 0.3225 0.7573 0.6367 0.110 Uiso 1 1 calc GR . . . .
C33 C 1.0859(5) 0.8007(12) 0.4768(3) 0.152(6) Uani 1 1 d . . . . .
H33A H 1.0384 0.7778 0.4538 0.228 Uiso 1 1 calc GR . . . .
H33B H 1.1269 0.7616 0.4693 0.228 Uiso 1 1 calc GR . . . .
H33C H 1.0931 0.8707 0.4694 0.228 Uiso 1 1 calc GR . . . .
C80 C 0.8804(9) 1.0276(8) 0.6399(5) 0.144(5) Uani 1 1 d . . . . .
H80A H 0.8687 1.0396 0.6751 0.173 Uiso 1 1 calc R . . . .
H80B H 0.8798 1.0924 0.6217 0.173 Uiso 1 1 calc R . . . .
C34 C 1.1437(4) 0.6899(9) 0.5465(4) 0.104(3) Uani 1 1 d . . . . .
H34A H 1.1543 0.6716 0.5847 0.156 Uiso 1 1 calc GR . . . .
H34B H 1.1904 0.7075 0.5371 0.156 Uiso 1 1 calc GR . . . .
H34C H 1.1205 0.6337 0.5245 0.156 Uiso 1 1 calc GR . . . .
C32 C 1.1252(7) 0.8506(12) 0.5778(4) 0.187(8) Uani 1 1 d . . . . .
H32A H 1.1125 0.9201 0.5690 0.280 Uiso 1 1 calc GR . . . .
H32B H 1.1789 0.8409 0.5820 0.280 Uiso 1 1 calc GR . . . .
H32C H 1.1120 0.8333 0.6114 0.280 Uiso 1 1 calc GR . . . .


_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
C79 C80 1.832(16) . ?
C82 C81 1.685(6) . ?
C81 C80 1.802(13) . ?
C16 C10 1.421(5) . ?
C16 C6 1.407(5) . ?
C16 C15 1.428(5) . ?
C46 C48 1.425(4) . ?
C46 C25 1.424(5) . ?
C46 C12 1.417(5) . ?
C35 C40 1.426(4) . ?
C35 C45 1.434(5) . ?
C35 C36 1.408(5) . ?
C10 C11 1.450(4) . ?
C10 C9 1.416(5) . ?
C48 C47 1.414(5) . ?
C48 C49 1.461(4) . ?
C13 C15 1.414(5) . ?
C13 C12 1.451(5) . ?
C13 C14 1.418(5) . ?
C47 C45 1.415(4) . ?
C47 C60 1.462(5) . ?
C11 C45 1.417(5) . ?
C11 C12 1.406(5) . ?
C40 C9 1.457(5) . ?
C40 C39 1.387(5) . ?
C9 C8 1.446(5) . ?
C6 C5 1.422(5) . ?
C6 C7 1.404(5) . ?
C73 C59 1.478(5) . ?
C73 C78 1.374(5) . ?
C73 C72 1.452(5) . ?
C49 C58 1.443(5) . ?
C49 C50 1.406(5) . ?
C61 C77 1.374(5) . ?
C61 C60 1.477(4) . ?
C61 C62 1.444(5) . ?
C36 C59 1.469(5) . ?
C36 C37 1.395(5) . ?
C5 C4 1.361(5) . ?
C76 C77 1.412(5) . ?
C76 C75 1.410(5) . ?
C76 C64 1.385(5) . ?
C77 C78 1.429(5) . ?
C7 C8 1.386(5) . ?
C57 C58 1.416(5) . ?
C57 C56 1.369(5) . ?
C59 C60 1.412(5) . ?
C78 C74 1.421(5) . ?
C38 C39 1.390(5) . ?
C38 C37 1.407(5) . ?
C38 C41 1.531(5) . ?
C75 C74 1.413(5) . ?
C75 C67 1.381(5) . ?
C64 C63 1.433(5) . ?
C64 C65 1.434(5) . ?
C17 C8 1.565(5) . ?
C17 C19 1.557(5) . ?
C17 C20 1.540(5) . ?
C17 C18 1.534(5) . ?
C15 C3 1.419(5) . ?
C25 C30 1.420(5) . ?
C25 C26 1.419(5) . ?
C58 C53 1.421(5) . ?
C74 C70 1.378(5) . ?
C53 C52 1.418(6) . ?
C53 C54 1.414(5) . ?
C30 C50 1.448(5) . ?
C30 C29 1.407(5) . ?
C50 C51 1.436(5) . ?
C51 C52 1.362(6) . ?
C56 C55 1.402(5) . ?
C26 C14 1.465(5) . ?
C26 C27 1.412(5) . ?
C63 C62 1.389(5) . ?
C4 C3 1.427(5) . ?
C70 C71 1.443(5) . ?
C70 C69 1.449(5) . ?
C14 C1 1.452(5) . ?
C72 C71 1.381(5) . ?
C1 C2 1.378(5) . ?
C1 C21 1.556(5) . ?
C3 C2 1.408(5) . ?
C67 C66 1.444(6) . ?
C67 C68 1.432(6) . ?
C55 C54 1.373(6) . ?
C66 C65 1.379(6) . ?
C29 C28 1.386(6) . ?
C69 C68 1.372(7) . ?
C27 C28 1.388(5) . ?
C41 C42 1.512(6) . ?
C41 C44 1.529(7) . ?
C41 C43 1.530(8) . ?
C28 C31 1.540(6) . ?
C21 C23 1.533(7) . ?
C21 C22 1.546(6) . ?
C21 C24 1.532(6) . ?
C31 C33 1.475(9) . ?
C31 C34 1.666(12) . ?
C31 C32 1.408(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C82 C81 C80 100.6(4) . . ?
C10 C16 C15 120.7(3) . . ?
C6 C16 C10 118.7(3) . . ?
C6 C16 C15 120.5(3) . . ?
C25 C46 C48 119.9(3) . . ?
C12 C46 C48 121.0(3) . . ?
C12 C46 C25 118.6(3) . . ?
C40 C35 C45 119.9(3) . . ?
C36 C35 C40 119.7(3) . . ?
C36 C35 C45 120.0(3) . . ?
C16 C10 C11 117.3(3) . . ?
C9 C10 C16 121.1(3) . . ?
C9 C10 C11 121.5(3) . . ?
C46 C48 C49 116.7(3) . . ?
C47 C48 C46 118.2(3) . . ?
C47 C48 C49 125.0(3) . . ?
C15 C13 C12 117.1(3) . . ?
C15 C13 C14 121.4(3) . . ?
C14 C13 C12 121.6(3) . . ?
C48 C47 C45 118.3(3) . . ?
C48 C47 C60 124.4(3) . . ?
C45 C47 C60 117.3(3) . . ?
C45 C11 C10 119.1(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 C45 119.2(3) . . ?
C35 C40 C9 119.3(3) . . ?
C39 C40 C35 117.4(3) . . ?
C39 C40 C9 123.1(3) . . ?
C10 C9 C40 116.1(3) . . ?
C10 C9 C8 118.8(3) . . ?
C8 C9 C40 125.1(3) . . ?
C16 C6 C5 119.3(3) . . ?
C7 C6 C16 118.4(3) . . ?
C7 C6 C5 122.0(3) . . ?
C78 C73 C59 114.2(3) . . ?
C78 C73 C72 114.5(3) . . ?
C72 C73 C59 129.8(3) . . ?
C47 C45 C35 119.0(3) . . ?
C47 C45 C11 121.3(3) . . ?
C11 C45 C35 119.3(3) . . ?
C58 C49 C48 122.5(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C58 119.4(3) . . ?
C77 C61 C60 114.5(3) . . ?
C77 C61 C62 114.7(3) . . ?
C62 C61 C60 129.5(3) . . ?
C35 C36 C59 117.8(3) . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 C59 123.3(3) . . ?
C4 C5 C6 120.8(3) . . ?
C75 C76 C77 108.5(3) . . ?
C64 C76 C77 123.8(3) . . ?
C64 C76 C75 121.9(3) . . ?
C61 C77 C76 122.9(3) . . ?
C61 C77 C78 123.2(3) . . ?
C76 C77 C78 107.8(3) . . ?
C8 C7 C6 124.4(3) . . ?
C56 C57 C58 120.6(3) . . ?
C36 C59 C73 120.0(3) . . ?
C60 C59 C73 121.4(3) . . ?
C60 C59 C36 118.2(3) . . ?
C47 C60 C61 119.9(3) . . ?
C59 C60 C47 119.3(3) . . ?
C59 C60 C61 120.6(3) . . ?
C73 C78 C77 123.1(3) . . ?
C73 C78 C74 122.8(3) . . ?
C74 C78 C77 107.3(3) . . ?
C39 C38 C37 117.5(3) . . ?
C39 C38 C41 120.8(3) . . ?
C37 C38 C41 121.6(3) . . ?
C76 C75 C74 108.0(3) . . ?
C67 C75 C76 123.6(4) . . ?
C67 C75 C74 123.3(4) . . ?
C76 C64 C63 113.0(3) . . ?
C76 C64 C65 114.6(3) . . ?
C63 C64 C65 131.4(4) . . ?
C40 C39 C38 123.3(3) . . ?
C19 C17 C8 108.2(3) . . ?
C20 C17 C8 113.5(3) . . ?
C20 C17 C19 103.7(3) . . ?
C18 C17 C8 113.3(3) . . ?
C18 C17 C19 106.3(3) . . ?
C18 C17 C20 111.0(3) . . ?
C13 C15 C16 122.3(3) . . ?
C13 C15 C3 119.0(3) . . ?
C3 C15 C16 118.7(3) . . ?
C30 C25 C46 119.2(3) . . ?
C26 C25 C46 120.4(3) . . ?
C26 C25 C30 119.7(3) . . ?
C57 C58 C49 122.9(3) . . ?
C57 C58 C53 117.9(3) . . ?
C53 C58 C49 119.1(3) . . ?
C75 C74 C78 108.3(3) . . ?
C70 C74 C78 123.3(3) . . ?
C70 C74 C75 121.8(3) . . ?
C46 C12 C13 119.7(3) . . ?
C11 C12 C46 119.2(3) . . ?
C11 C12 C13 120.9(3) . . ?
C9 C8 C17 126.0(3) . . ?
C7 C8 C9 116.3(3) . . ?
C7 C8 C17 117.0(3) . . ?
C52 C53 C58 119.3(3) . . ?
C54 C53 C58 119.2(3) . . ?
C54 C53 C52 121.5(3) . . ?
C25 C30 C50 117.9(3) . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C50 123.4(3) . . ?
C49 C50 C30 120.1(3) . . ?
C49 C50 C51 118.9(3) . . ?
C51 C50 C30 121.0(3) . . ?
C52 C51 C50 121.3(3) . . ?
C57 C56 C55 121.2(4) . . ?
C25 C26 C14 120.1(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C14 121.7(3) . . ?
C62 C63 C64 123.6(3) . . ?
C63 C62 C61 121.2(3) . . ?
C5 C4 C3 121.0(3) . . ?
C74 C70 C71 114.4(3) . . ?
C74 C70 C69 114.8(3) . . ?
C71 C70 C69 129.2(4) . . ?
C13 C14 C26 115.5(3) . . ?
C13 C14 C1 118.3(3) . . ?
C1 C14 C26 126.2(3) . . ?
C71 C72 C73 122.3(3) . . ?
C14 C1 C21 128.2(3) . . ?
C2 C1 C14 116.8(3) . . ?
C2 C1 C21 114.9(3) . . ?
C51 C52 C53 120.8(3) . . ?
C15 C3 C4 119.5(3) . . ?
C2 C3 C15 117.9(3) . . ?
C2 C3 C4 122.5(3) . . ?
C75 C67 C66 114.2(4) . . ?
C75 C67 C68 114.5(4) . . ?
C68 C67 C66 130.0(4) . . ?
C36 C37 C38 121.4(3) . . ?
C54 C55 C56 119.1(3) . . ?
C55 C54 C53 121.1(3) . . ?
C65 C66 C67 121.6(4) . . ?
C66 C65 C64 122.5(4) . . ?
C72 C71 C70 122.0(3) . . ?
C1 C2 C3 124.7(3) . . ?
C28 C29 C30 121.4(3) . . ?
C68 C69 C70 121.8(4) . . ?
C28 C27 C26 121.9(4) . . ?
C69 C68 C67 122.1(4) . . ?
C42 C41 C38 113.0(3) . . ?
C42 C41 C44 108.3(4) . . ?
C42 C41 C43 108.4(5) . . ?
C44 C41 C38 110.5(3) . . ?
C44 C41 C43 108.7(5) . . ?
C43 C41 C38 107.9(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 C31 119.5(4) . . ?
C27 C28 C31 121.3(4) . . ?
C23 C21 C1 111.4(4) . . ?
C23 C21 C22 111.1(3) . . ?
C22 C21 C1 113.9(3) . . ?
C24 C21 C1 110.2(3) . . ?
C24 C21 C23 105.5(4) . . ?
C24 C21 C22 104.1(4) . . ?
C28 C31 C34 105.5(5) . . ?
C33 C31 C28 113.8(4) . . ?
C33 C31 C34 95.4(8) . . ?
C32 C31 C28 114.6(5) . . ?
C32 C31 C33 123.9(7) . . ?
C32 C31 C34 97.6(9) . . ?
C81 C80 C79 114.1(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.384
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_20190414b
_audit_block_doi                 10.5517/ccdc.csd.cc24bzgy
_database_code_depnum_ccdc_archive 'CCDC 1976760'
loop_
_audit_author_name
_audit_author_address
XUQI
;Beijing Normal University
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H54'
_chemical_formula_sum            'C68 H54'
_chemical_formula_weight         871.11
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3551(6)
_cell_length_b                   9.78470(10)
_cell_length_c                   32.8326(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.219(2)
_cell_angle_gamma                90
_cell_volume                     9390.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9640
_cell_measurement_theta_min      4.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.068
_diffrn_reflns_theta_min         4.766
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                8231
_reflns_number_total             8943
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.043
_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)+(0.0663P)²+13.4003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C19(H19), C18(H18), C27(H27), C36(H36), C16(H16), C34(H34),
 C12(H12), C43(H43), C48(H48), C10(H10), C56(H56), C49(H49), C42(H42), C55(H55),
  C52(H52), C51(H51)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C60(H60A,H60B,H60C), C0AA(H0AA,H0AB,H0AC),
 C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.62107(5) 0.83474(15) 0.46995(5) 0.0197(3) Uani 1 1 d . . . . .
C25 C 0.60269(5) 0.72691(15) 0.52874(5) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.53800(5) 0.61989(15) 0.56214(5) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.66507(5) 0.64519(15) 0.59356(5) 0.0202(3) Uani 1 1 d . . . . .
C26 C 0.55464(5) 0.73501(15) 0.50230(5) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.58514(5) 0.61227(15) 0.58828(5) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.57423(5) 0.82739(15) 0.44203(5) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.53917(5) 0.79835(15) 0.46063(5) 0.0198(3) Uani 1 1 d . . . . .
C45 C 0.71487(5) 0.86269(16) 0.52667(5) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.67910(5) 0.55499(16) 0.63133(5) 0.0217(3) Uani 1 1 d . . . . .
C38 C 0.77638(5) 0.99222(16) 0.49588(5) 0.0224(3) Uani 1 1 d . . . . .
C39 C 0.79058(5) 0.94643(16) 0.53995(5) 0.0226(3) Uani 1 1 d . . . . .
C24 C 0.61755(5) 0.66060(15) 0.56984(5) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.72309(5) 0.49804(16) 0.64770(5) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.7447 0.5265 0.6362 0.028 Uiso 1 1 calc R . . . .
C28 C 0.49058(5) 0.82224(15) 0.43903(5) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.68238(5) 0.78730(15) 0.54049(5) 0.0199(3) Uani 1 1 d . . . . .
C46 C 0.70085(5) 0.90695(16) 0.48273(5) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.69620(5) 0.70956(16) 0.57865(5) 0.0209(3) Uani 1 1 d . . . . .
H6 H 0.7273 0.7004 0.5947 0.025 Uiso 1 1 calc R . . . .
C19 C 0.44491(5) 0.60809(16) 0.50951(5) 0.0226(3) Uani 1 1 d . . . . .
H19 H 0.4144 0.5996 0.4914 0.027 Uiso 1 1 calc R . . . .
C4 C 0.63528(5) 0.78770(15) 0.51392(5) 0.0189(3) Uani 1 1 d . . . . .
C18 C 0.45903(5) 0.55701(16) 0.55068(5) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.4380 0.5150 0.5606 0.027 Uiso 1 1 calc R . . . .
C27 C 0.46169(5) 0.74950(16) 0.45438(5) 0.0221(3) Uani 1 1 d . . . . .
H27 H 0.4306 0.7501 0.4377 0.027 Uiso 1 1 calc R . . . .
C21 C 0.52320(5) 0.67684(15) 0.51953(5) 0.0193(3) Uani 1 1 d . . . . .
C33 C 0.65471(5) 0.87562(16) 0.45286(5) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.59960(5) 0.56226(15) 0.63149(5) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.64690(5) 0.51347(16) 0.65006(5) 0.0223(3) Uani 1 1 d . . . . .
C20 C 0.47626(5) 0.67483(15) 0.49348(5) 0.0208(3) Uani 1 1 d . . . . .
C17 C 0.50583(5) 0.56707(15) 0.57892(5) 0.0214(3) Uani 1 1 d . . . . .
C54 C 0.84294(5) 1.10256(17) 0.53509(6) 0.0255(3) Uani 1 1 d . . . . .
C47 C 0.73141(5) 0.99147(16) 0.46812(5) 0.0225(3) Uani 1 1 d . . . . .
C44 C 0.76043(5) 0.89821(16) 0.55834(5) 0.0221(3) Uani 1 1 d . . . . .
C36 C 0.56435(5) 0.83634(16) 0.39719(5) 0.0238(3) Uani 1 1 d . . . . .
H36 H 0.5342 0.8241 0.3784 0.029 Uiso 1 1 calc R . . . .
C16 C 0.52074(5) 0.54057(16) 0.62397(5) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.4991 0.5142 0.6357 0.028 Uiso 1 1 calc R . . . .
C37 C 0.80871(5) 1.08940(16) 0.49324(6) 0.0246(3) Uani 1 1 d . . . . .
C34 C 0.64229(5) 0.88464(17) 0.40757(5) 0.0246(3) Uani 1 1 d . . . . .
H34 H 0.6646 0.9059 0.3961 0.029 Uiso 1 1 calc R . . . .
C15 C 0.56583(5) 0.55165(16) 0.65175(5) 0.0236(3) Uani 1 1 d . . . . .
C40 C 0.83154(5) 1.01610(16) 0.56403(6) 0.0249(3) Uani 1 1 d . . . . .
C12 C 0.66004(5) 0.41072(17) 0.68217(5) 0.0249(3) Uani 1 1 d . . . . .
H12 H 0.6384 0.3791 0.6932 0.030 Uiso 1 1 calc R . . . .
C43 C 0.77638(5) 0.91453(17) 0.60541(5) 0.0258(3) Uani 1 1 d . . . . .
H43 H 0.7588 0.8784 0.6204 0.031 Uiso 1 1 calc R . . . .
C48 C 0.72067(5) 1.09471(17) 0.43417(5) 0.0260(3) Uani 1 1 d . . . . .
H48 H 0.6913 1.0972 0.4132 0.031 Uiso 1 1 calc R . . . .
C30 C 0.49887(6) 1.05685(17) 0.40623(5) 0.0270(3) Uani 1 1 d . . . . .
H30A H 0.5137 1.0858 0.4360 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.4811 1.1310 0.3892 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.5215 1.0297 0.3945 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.70350(5) 0.35418(17) 0.69816(5) 0.0263(3) Uani 1 1 d . . . . .
C50 C 0.79818(6) 1.19419(17) 0.46308(6) 0.0274(3) Uani 1 1 d . . . . .
C53 C 0.86938(5) 1.21846(17) 0.54854(6) 0.0293(4) Uani 1 1 d . . . . .
C41 C 0.84528(5) 1.04260(18) 0.60819(6) 0.0290(4) Uani 1 1 d . . . . .
C29 C 0.46720(5) 0.93520(16) 0.40454(5) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.73517(5) 0.40127(17) 0.68029(5) 0.0258(3) Uani 1 1 d . . . . .
H10 H 0.7648 0.3666 0.6906 0.031 Uiso 1 1 calc R . . . .
C56 C 0.83089(6) 1.30508(17) 0.47370(6) 0.0314(4) Uani 1 1 d . . . . .
H56 H 0.8288 1.3708 0.4526 0.038 Uiso 1 1 calc R . . . .
C49 C 0.75230(6) 1.18967(18) 0.43165(6) 0.0290(4) Uani 1 1 d . . . . .
H49 H 0.7436 1.2526 0.4089 0.035 Uiso 1 1 calc R . . . .
C35 C 0.59756(6) 0.86276(17) 0.37917(5) 0.0260(3) Uani 1 1 d . . . . .
C42 C 0.81663(6) 0.98172(18) 0.62895(6) 0.0295(4) Uani 1 1 d . . . . .
H42 H 0.8254 0.9877 0.6592 0.035 Uiso 1 1 calc R . . . .
C61 C 0.57453(6) 0.57466(19) 0.70095(5) 0.0294(4) Uani 1 1 d . . . . .
C31 C 0.42761(6) 0.99860(18) 0.41611(6) 0.0308(4) Uani 1 1 d . . . . .
H31A H 0.4036 0.9324 0.4110 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.4159 1.0774 0.3981 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.4389 1.0251 0.4463 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.44505(6) 0.87689(19) 0.35804(5) 0.0309(4) Uani 1 1 d . . . . .
H32A H 0.4684 0.8405 0.3486 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.4289 0.9483 0.3385 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.4240 0.8055 0.3580 0.046 Uiso 1 1 calc GR . . . .
C55 C 0.86493(6) 1.31589(17) 0.51419(6) 0.0326(4) Uani 1 1 d . . . . .
H55 H 0.8856 1.3878 0.5196 0.039 Uiso 1 1 calc R . . . .
C52 C 0.89058(6) 1.23324(19) 0.59531(6) 0.0340(4) Uani 1 1 d . . . . .
H52 H 0.9126 1.3006 0.6066 0.041 Uiso 1 1 calc R . . . .
C62 C 0.62151(6) 0.6362(2) 0.72678(6) 0.0347(4) Uani 1 1 d . . . . .
H62A H 0.6447 0.5677 0.7313 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.6219 0.6683 0.7545 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.6274 0.7112 0.7107 0.052 Uiso 1 1 calc GR . . . .
C57 C 0.58377(6) 0.8704(2) 0.32925(5) 0.0328(4) Uani 1 1 d . . . . .
C51 C 0.87910(6) 1.1504(2) 0.62361(6) 0.0339(4) Uani 1 1 d . . . . .
H51 H 0.8934 1.1639 0.6535 0.041 Uiso 1 1 calc R . . . .
C65 C 0.71558(6) 0.24454(19) 0.73394(6) 0.0342(4) Uani 1 1 d . . . . .
C63 C 0.56696(7) 0.4452(2) 0.72359(6) 0.0386(4) Uani 1 1 d . . . . .
H63A H 0.5366 0.4110 0.7083 0.058 Uiso 1 1 calc GR . . . .
H63B H 0.5705 0.4662 0.7532 0.058 Uiso 1 1 calc GR . . . .
H63C H 0.5890 0.3772 0.7234 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.53956(7) 0.6831(2) 0.70367(6) 0.0412(5) Uani 1 1 d . . . . .
H64A H 0.5430 0.7651 0.6891 0.062 Uiso 1 1 calc GR . . . .
H64B H 0.5450 0.7031 0.7338 0.062 Uiso 1 1 calc GR . . . .
H64C H 0.5091 0.6483 0.6898 0.062 Uiso 1 1 calc GR . . . .
C66 C 0.76487(7) 0.1999(2) 0.74778(7) 0.0442(5) Uani 1 1 d . . . . .
H66A H 0.7702 0.1602 0.7233 0.066 Uiso 1 1 calc GR . . . .
H66B H 0.7713 0.1335 0.7708 0.066 Uiso 1 1 calc GR . . . .
H66C H 0.7845 0.2777 0.7581 0.066 Uiso 1 1 calc GR . . . .
C67 C 0.70941(8) 0.3057(3) 0.77540(7) 0.0494(5) Uani 1 1 d . . . . .
H67A H 0.7300 0.3811 0.7861 0.074 Uiso 1 1 calc GR . . . .
H67B H 0.7159 0.2367 0.7976 0.074 Uiso 1 1 calc GR . . . .
H67C H 0.6785 0.3369 0.7680 0.074 Uiso 1 1 calc GR . . . .
C68 C 0.68370(8) 0.1233(2) 0.71899(8) 0.0564(6) Uani 1 1 d . . . . .
H68A H 0.6527 0.1531 0.7118 0.085 Uiso 1 1 calc GR . . . .
H68B H 0.6911 0.0568 0.7420 0.085 Uiso 1 1 calc GR . . . .
H68C H 0.6872 0.0831 0.6937 0.085 Uiso 1 1 calc GR . . . .
C60 C 0.62485(8) 0.8737(4) 0.31548(7) 0.0685(9) Uani 1 1 d . . . . .
H60A H 0.6417 0.9565 0.3258 0.103 Uiso 1 1 calc GR . . . .
H60B H 0.6148 0.8703 0.2842 0.103 Uiso 1 1 calc GR . . . .
H60C H 0.6441 0.7965 0.3277 0.103 Uiso 1 1 calc GR . . . .
C0AA C 0.55602(11) 0.7433(3) 0.30899(8) 0.0713(8) Uani 1 1 d . . . . .
H0AA H 0.5745 0.6634 0.3195 0.107 Uiso 1 1 calc GR . . . .
H0AB H 0.5466 0.7480 0.2778 0.107 Uiso 1 1 calc GR . . . .
H0AC H 0.5295 0.7387 0.3170 0.107 Uiso 1 1 calc GR . . . .
C1AA C 0.55375(9) 0.9960(3) 0.31191(6) 0.0557(6) Uani 1 1 d . . . . .
H1AA H 0.5272 0.9908 0.3199 0.084 Uiso 1 1 calc GR . . . .
H1AB H 0.5444 0.9992 0.2807 0.084 Uiso 1 1 calc GR . . . .
H1AC H 0.5708 1.0770 0.3243 0.084 Uiso 1 1 calc GR . . . .


_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
C3 C2 1.424(2) . ?
C3 C4 1.425(2) . ?
C3 C33 1.420(2) . ?
C25 C26 1.443(2) . ?
C25 C24 1.416(2) . ?
C25 C4 1.412(2) . ?
C22 C23 1.417(2) . ?
C22 C21 1.419(2) . ?
C22 C17 1.411(2) . ?
C7 C8 1.454(2) . ?
C7 C24 1.418(2) . ?
C7 C6 1.391(2) . ?
C26 C1 1.418(2) . ?
C26 C21 1.421(2) . ?
C23 C24 1.438(2) . ?
C23 C14 1.411(2) . ?
C2 C1 1.466(2) . ?
C2 C36 1.393(2) . ?
C1 C28 1.448(2) . ?
C45 C5 1.457(2) . ?
C45 C46 1.416(2) . ?
C45 C44 1.472(2) . ?
C8 C9 1.402(2) . ?
C8 C13 1.418(2) . ?
C38 C39 1.424(2) . ?
C38 C47 1.374(2) . ?
C38 C37 1.415(2) . ?
C39 C44 1.376(2) . ?
C39 C40 1.416(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(2) . ?
C28 C27 1.382(2) . ?
C28 C29 1.562(2) . ?
C5 C6 1.394(2) . ?
C5 C4 1.418(2) . ?
C46 C33 1.456(2) . ?
C46 C47 1.471(2) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.356(2) . ?
C19 C20 1.430(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.427(2) . ?
C27 H27 0.9300 . ?
C27 C20 1.402(2) . ?
C21 C20 1.409(2) . ?
C33 C34 1.397(2) . ?
C14 C13 1.465(2) . ?
C14 C15 1.443(2) . ?
C13 C12 1.406(2) . ?
C17 C16 1.405(2) . ?
C54 C37 1.410(2) . ?
C54 C40 1.412(2) . ?
C54 C53 1.380(2) . ?
C47 C48 1.451(2) . ?
C44 C43 1.451(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.395(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(2) . ?
C37 C50 1.380(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(2) . ?
C15 C61 1.554(2) . ?
C40 C41 1.379(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.384(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.538(2) . ?
C11 C10 1.402(2) . ?
C11 C65 1.534(2) . ?
C50 C56 1.446(2) . ?
C50 C49 1.436(2) . ?
C53 C55 1.444(3) . ?
C53 C52 1.443(3) . ?
C41 C42 1.439(2) . ?
C41 C51 1.451(2) . ?
C29 C31 1.553(2) . ?
C29 C32 1.540(2) . ?
C10 H10 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.375(3) . ?
C49 H49 0.9300 . ?
C35 C57 1.538(2) . ?
C42 H42 0.9300 . ?
C61 C62 1.532(2) . ?
C61 C63 1.530(3) . ?
C61 C64 1.551(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C55 H55 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.375(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C57 C60 1.512(3) . ?
C57 C0AA 1.525(3) . ?
C57 C1AA 1.528(3) . ?
C51 H51 0.9300 . ?
C65 C66 1.509(3) . ?
C65 C67 1.562(3) . ?
C65 C68 1.514(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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 C3 C4 120.49(13) . . ?
C33 C3 C2 120.04(14) . . ?
C33 C3 C4 119.15(13) . . ?
C24 C25 C26 120.67(13) . . ?
C4 C25 C26 119.84(13) . . ?
C4 C25 C24 119.48(13) . . ?
C23 C22 C21 121.01(13) . . ?
C17 C22 C23 118.72(14) . . ?
C17 C22 C21 120.26(14) . . ?
C24 C7 C8 117.78(13) . . ?
C6 C7 C8 122.74(14) . . ?
C6 C7 C24 119.37(14) . . ?
C1 C26 C25 121.48(13) . . ?
C1 C26 C21 120.99(13) . . ?
C21 C26 C25 117.53(13) . . ?
C22 C23 C24 117.95(13) . . ?
C14 C23 C22 120.81(14) . . ?
C14 C23 C24 121.23(13) . . ?
C3 C2 C1 119.73(13) . . ?
C36 C2 C3 117.39(14) . . ?
C36 C2 C1 122.63(14) . . ?
C26 C1 C2 116.15(13) . . ?
C26 C1 C28 118.35(13) . . ?
C28 C1 C2 125.41(14) . . ?
C5 C45 C44 120.59(14) . . ?
C46 C45 C5 118.57(13) . . ?
C46 C45 C44 120.76(14) . . ?
C9 C8 C7 121.34(14) . . ?
C9 C8 C13 118.41(14) . . ?
C13 C8 C7 120.03(14) . . ?
C47 C38 C39 122.74(14) . . ?
C47 C38 C37 123.28(15) . . ?
C37 C38 C39 107.84(14) . . ?
C44 C39 C38 122.82(14) . . ?
C44 C39 C40 123.26(15) . . ?
C40 C39 C38 107.63(14) . . ?
C25 C24 C7 119.34(13) . . ?
C25 C24 C23 120.88(13) . . ?
C7 C24 C23 119.75(13) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.86(15) . . ?
C10 C9 H9 119.1 . . ?
C1 C28 C29 127.14(13) . . ?
C27 C28 C1 116.76(14) . . ?
C27 C28 C29 115.53(13) . . ?
C6 C5 C45 122.09(13) . . ?
C6 C5 C4 118.05(13) . . ?
C4 C5 C45 119.82(13) . . ?
C45 C46 C33 119.21(13) . . ?
C45 C46 C47 120.39(14) . . ?
C33 C46 C47 120.28(14) . . ?
C7 C6 C5 122.28(14) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.01(14) . . ?
C20 C19 H19 119.5 . . ?
C25 C4 C3 119.05(13) . . ?
C25 C4 C5 120.62(13) . . ?
C5 C4 C3 119.89(13) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.66(14) . . ?
C17 C18 H18 119.7 . . ?
C28 C27 H27 117.9 . . ?
C28 C27 C20 124.24(14) . . ?
C20 C27 H27 117.9 . . ?
C22 C21 C26 121.55(13) . . ?
C20 C21 C22 119.33(13) . . ?
C20 C21 C26 119.12(14) . . ?
C3 C33 C46 119.49(14) . . ?
C34 C33 C3 118.53(14) . . ?
C34 C33 C46 121.98(14) . . ?
C23 C14 C13 116.10(13) . . ?
C23 C14 C15 117.76(14) . . ?
C15 C14 C13 125.87(14) . . ?
C8 C13 C14 119.91(14) . . ?
C12 C13 C8 117.93(14) . . ?
C12 C13 C14 121.53(14) . . ?
C27 C20 C19 122.38(14) . . ?
C27 C20 C21 118.08(14) . . ?
C21 C20 C19 119.28(14) . . ?
C22 C17 C18 118.94(14) . . ?
C16 C17 C22 117.79(14) . . ?
C16 C17 C18 122.91(14) . . ?
C37 C54 C40 108.20(14) . . ?
C53 C54 C37 122.97(16) . . ?
C53 C54 C40 123.12(16) . . ?
C38 C47 C46 114.81(14) . . ?
C38 C47 C48 113.77(14) . . ?
C48 C47 C46 130.12(14) . . ?
C39 C44 C45 114.60(14) . . ?
C39 C44 C43 113.76(14) . . ?
C43 C44 C45 130.58(14) . . ?
C2 C36 H36 118.5 . . ?
C2 C36 C35 123.03(14) . . ?
C35 C36 H36 118.5 . . ?
C17 C16 H16 118.3 . . ?
C15 C16 C17 123.48(14) . . ?
C15 C16 H16 118.3 . . ?
C54 C37 C38 108.13(14) . . ?
C50 C37 C38 123.54(15) . . ?
C50 C37 C54 122.10(15) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.92(14) . . ?
C35 C34 H34 119.0 . . ?
C14 C15 C61 125.90(14) . . ?
C16 C15 C14 116.58(14) . . ?
C16 C15 C61 116.75(14) . . ?
C54 C40 C39 108.20(15) . . ?
C41 C40 C39 123.54(15) . . ?
C41 C40 C54 122.42(15) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 C13 123.40(15) . . ?
C11 C12 H12 118.3 . . ?
C44 C43 H43 118.6 . . ?
C42 C43 C44 122.70(15) . . ?
C42 C43 H43 118.6 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.79(15) . . ?
C49 C48 H48 118.6 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C12 C11 C10 117.30(15) . . ?
C12 C11 C65 120.39(15) . . ?
C10 C11 C65 122.32(15) . . ?
C37 C50 C56 114.82(16) . . ?
C37 C50 C49 114.21(15) . . ?
C49 C50 C56 129.42(16) . . ?
C54 C53 C55 114.55(16) . . ?
C54 C53 C52 114.52(16) . . ?
C52 C53 C55 129.94(16) . . ?
C40 C41 C42 114.16(15) . . ?
C40 C41 C51 114.46(16) . . ?
C42 C41 C51 129.69(17) . . ?
C30 C29 C28 113.20(12) . . ?
C30 C29 C31 104.17(13) . . ?
C30 C29 C32 112.09(14) . . ?
C31 C29 C28 108.20(13) . . ?
C32 C29 C28 112.42(13) . . ?
C32 C29 C31 106.08(13) . . ?
C9 C10 C11 120.97(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C50 C56 H56 119.2 . . ?
C55 C56 C50 121.70(16) . . ?
C55 C56 H56 119.2 . . ?
C48 C49 C50 122.10(16) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C36 C35 C57 119.71(14) . . ?
C34 C35 C36 118.05(14) . . ?
C34 C35 C57 122.22(15) . . ?
C43 C42 C41 122.10(16) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C62 C61 C15 113.83(14) . . ?
C62 C61 C64 104.91(15) . . ?
C63 C61 C15 112.65(15) . . ?
C63 C61 C62 110.10(15) . . ?
C63 C61 C64 107.53(15) . . ?
C64 C61 C15 107.28(14) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C55 H55 119.1 . . ?
C56 C55 C53 121.73(16) . . ?
C56 C55 H55 119.1 . . ?
C53 C52 H52 119.1 . . ?
C51 C52 C53 121.84(16) . . ?
C51 C52 H52 119.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C57 C35 112.22(15) . . ?
C60 C57 C0AA 107.5(2) . . ?
C60 C57 C1AA 110.3(2) . . ?
C0AA C57 C35 108.75(17) . . ?
C0AA C57 C1AA 108.43(19) . . ?
C1AA C57 C35 109.50(15) . . ?
C41 C51 H51 119.0 . . ?
C52 C51 C41 121.99(17) . . ?
C52 C51 H51 119.0 . . ?
C11 C65 C67 108.99(16) . . ?
C66 C65 C11 112.03(15) . . ?
C66 C65 C67 106.55(16) . . ?
C66 C65 C68 110.80(18) . . ?
C68 C65 C11 110.41(15) . . ?
C68 C65 C67 107.89(18) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C0AA H0AA 109.5 . . ?
C57 C0AA H0AB 109.5 . . ?
C57 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C57 C1AA H1AA 109.5 . . ?
C57 C1AA H1AB 109.5 . . ?
C57 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

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
C3 C2 C1 C26 -20.5(2) . . . . ?
C3 C2 C1 C28 163.05(14) . . . . ?
C3 C2 C36 C35 -5.3(2) . . . . ?
C3 C33 C34 C35 3.9(2) . . . . ?
C25 C26 C1 C2 13.0(2) . . . . ?
C25 C26 C1 C28 -170.28(13) . . . . ?
C25 C26 C21 C22 3.6(2) . . . . ?
C25 C26 C21 C20 -175.88(13) . . . . ?
C22 C23 C24 C25 6.6(2) . . . . ?
C22 C23 C24 C7 -175.15(14) . . . . ?
C22 C23 C14 C13 159.19(14) . . . . ?
C22 C23 C14 C15 -15.1(2) . . . . ?
C22 C21 C20 C19 -3.8(2) . . . . ?
C22 C21 C20 C27 170.55(14) . . . . ?
C22 C17 C16 C15 -6.1(2) . . . . ?
C7 C8 C9 C10 -172.81(15) . . . . ?
C7 C8 C13 C14 -0.4(2) . . . . ?
C7 C8 C13 C12 170.65(14) . . . . ?
C26 C25 C24 C7 175.24(13) . . . . ?
C26 C25 C24 C23 -6.5(2) . . . . ?
C26 C25 C4 C3 -11.0(2) . . . . ?
C26 C25 C4 C5 176.52(13) . . . . ?
C26 C1 C28 C27 -17.3(2) . . . . ?
C26 C1 C28 C29 153.67(14) . . . . ?
C26 C21 C20 C19 175.74(13) . . . . ?
C26 C21 C20 C27 -9.9(2) . . . . ?
C23 C22 C21 C26 -3.5(2) . . . . ?
C23 C22 C21 C20 176.04(14) . . . . ?
C23 C22 C17 C18 -171.37(14) . . . . ?
C23 C22 C17 C16 15.3(2) . . . . ?
C23 C14 C13 C8 19.4(2) . . . . ?
C23 C14 C13 C12 -151.35(15) . . . . ?
C23 C14 C15 C16 23.8(2) . . . . ?
C23 C14 C15 C61 -145.83(16) . . . . ?
C2 C3 C4 C25 3.4(2) . . . . ?
C2 C3 C4 C5 175.88(14) . . . . ?
C2 C3 C33 C46 168.81(14) . . . . ?
C2 C3 C33 C34 -11.1(2) . . . . ?
C2 C1 C28 C27 159.12(14) . . . . ?
C2 C1 C28 C29 -29.9(2) . . . . ?
C2 C36 C35 C34 -1.8(2) . . . . ?
C2 C36 C35 C57 179.74(16) . . . . ?
C1 C26 C21 C22 -176.48(14) . . . . ?
C1 C26 C21 C20 4.0(2) . . . . ?
C1 C2 C36 C35 -179.42(15) . . . . ?
C1 C28 C27 C20 11.9(2) . . . . ?
C1 C28 C29 C30 -21.5(2) . . . . ?
C1 C28 C29 C31 -136.42(16) . . . . ?
C1 C28 C29 C32 106.76(17) . . . . ?
C45 C5 C6 C7 175.42(14) . . . . ?
C45 C5 C4 C3 14.0(2) . . . . ?
C45 C5 C4 C25 -173.59(13) . . . . ?
C45 C46 C33 C3 16.5(2) . . . . ?
C45 C46 C33 C34 -163.54(15) . . . . ?
C45 C46 C47 C38 16.1(2) . . . . ?
C45 C46 C47 C48 -149.85(16) . . . . ?
C45 C44 C43 C42 -162.80(17) . . . . ?
C8 C7 C24 C25 -168.64(14) . . . . ?
C8 C7 C24 C23 13.1(2) . . . . ?
C8 C7 C6 C5 174.91(14) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C13 C12 C11 4.0(2) . . . . ?
C38 C39 C44 C45 15.7(2) . . . . ?
C38 C39 C44 C43 -153.82(15) . . . . ?
C38 C39 C40 C54 -0.84(18) . . . . ?
C38 C39 C40 C41 152.68(16) . . . . ?
C38 C47 C48 C49 -3.4(2) . . . . ?
C38 C37 C50 C56 161.75(15) . . . . ?
C38 C37 C50 C49 -5.4(2) . . . . ?
C39 C38 C47 C46 -15.9(2) . . . . ?
C39 C38 C47 C48 152.44(15) . . . . ?
C39 C38 C37 C54 0.74(17) . . . . ?
C39 C38 C37 C50 -151.86(15) . . . . ?
C39 C44 C43 C42 4.6(2) . . . . ?
C39 C40 C41 C42 5.7(2) . . . . ?
C39 C40 C41 C51 -160.91(15) . . . . ?
C24 C25 C26 C1 -178.59(14) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C24 C25 C4 C3 170.06(14) . . . . ?
C24 C25 C4 C5 -2.4(2) . . . . ?
C24 C7 C8 C9 158.53(15) . . . . ?
C24 C7 C8 C13 -16.0(2) . . . . ?
C24 C7 C6 C5 -1.2(2) . . . . ?
C24 C23 C14 C13 -22.6(2) . . . . ?
C24 C23 C14 C15 163.09(14) . . . . ?
C9 C8 C13 C14 -175.06(14) . . . . ?
C9 C8 C13 C12 -4.0(2) . . . . ?
C28 C27 C20 C19 175.96(14) . . . . ?
C28 C27 C20 C21 1.8(2) . . . . ?
C5 C45 C46 C33 -0.2(2) . . . . ?
C5 C45 C46 C47 175.77(13) . . . . ?
C5 C45 C44 C39 168.57(14) . . . . ?
C5 C45 C44 C43 -24.1(3) . . . . ?
C46 C45 C5 C6 162.58(14) . . . . ?
C46 C45 C5 C4 -15.1(2) . . . . ?
C46 C45 C44 C39 -14.7(2) . . . . ?
C46 C45 C44 C43 152.65(16) . . . . ?
C46 C33 C34 C35 -176.02(15) . . . . ?
C46 C47 C48 C49 162.69(16) . . . . ?
C6 C7 C8 C9 -17.7(2) . . . . ?
C6 C7 C8 C13 167.80(14) . . . . ?
C6 C7 C24 C25 7.7(2) . . . . ?
C6 C7 C24 C23 -170.59(14) . . . . ?
C6 C5 C4 C3 -163.70(14) . . . . ?
C6 C5 C4 C25 8.7(2) . . . . ?
C19 C18 C17 C22 -5.6(2) . . . . ?
C19 C18 C17 C16 167.32(15) . . . . ?
C4 C3 C2 C1 12.7(2) . . . . ?
C4 C3 C2 C36 -161.67(14) . . . . ?
C4 C3 C33 C46 -17.7(2) . . . . ?
C4 C3 C33 C34 162.33(14) . . . . ?
C4 C25 C26 C1 2.5(2) . . . . ?
C4 C25 C26 C21 -177.57(13) . . . . ?
C4 C25 C24 C7 -5.9(2) . . . . ?
C4 C25 C24 C23 172.40(13) . . . . ?
C4 C5 C6 C7 -6.9(2) . . . . ?
C18 C19 C20 C27 -168.47(15) . . . . ?
C18 C19 C20 C21 5.6(2) . . . . ?
C18 C17 C16 C15 -179.13(15) . . . . ?
C27 C28 C29 C30 149.55(14) . . . . ?
C27 C28 C29 C31 34.64(18) . . . . ?
C27 C28 C29 C32 -82.17(17) . . . . ?
C21 C22 C23 C24 -1.7(2) . . . . ?
C21 C22 C23 C14 176.60(14) . . . . ?
C21 C22 C17 C18 7.4(2) . . . . ?
C21 C22 C17 C16 -165.95(14) . . . . ?
C21 C26 C1 C2 -166.93(13) . . . . ?
C21 C26 C1 C28 9.8(2) . . . . ?
C33 C3 C2 C1 -173.97(14) . . . . ?
C33 C3 C2 C36 11.7(2) . . . . ?
C33 C3 C4 C25 -170.02(14) . . . . ?
C33 C3 C4 C5 2.5(2) . . . . ?
C33 C46 C47 C38 -167.97(14) . . . . ?
C33 C46 C47 C48 26.0(2) . . . . ?
C33 C34 C35 C36 2.5(2) . . . . ?
C33 C34 C35 C57 -179.05(16) . . . . ?
C14 C23 C24 C25 -171.68(14) . . . . ?
C14 C23 C24 C7 6.6(2) . . . . ?
C14 C13 C12 C11 174.84(15) . . . . ?
C14 C15 C61 C62 10.4(2) . . . . ?
C14 C15 C61 C63 -115.86(18) . . . . ?
C14 C15 C61 C64 126.00(17) . . . . ?
C13 C8 C9 C10 1.8(2) . . . . ?
C13 C14 C15 C16 -149.94(16) . . . . ?
C13 C14 C15 C61 40.5(2) . . . . ?
C13 C12 C11 C10 -1.4(2) . . . . ?
C13 C12 C11 C65 178.67(16) . . . . ?
C20 C19 C18 C17 -0.8(2) . . . . ?
C17 C22 C23 C24 177.07(13) . . . . ?
C17 C22 C23 C14 -4.7(2) . . . . ?
C17 C22 C21 C26 177.82(13) . . . . ?
C17 C22 C21 C20 -2.7(2) . . . . ?
C17 C16 C15 C14 -13.5(2) . . . . ?
C17 C16 C15 C61 157.02(15) . . . . ?
C54 C37 C50 C56 12.8(2) . . . . ?
C54 C37 C50 C49 -154.31(15) . . . . ?
C54 C40 C41 C42 155.61(15) . . . . ?
C54 C40 C41 C51 -11.0(2) . . . . ?
C54 C53 C55 C56 11.7(2) . . . . ?
C54 C53 C52 C51 -10.1(2) . . . . ?
C47 C38 C39 C44 -0.2(2) . . . . ?
C47 C38 C39 C40 -153.08(15) . . . . ?
C47 C38 C37 C54 153.70(15) . . . . ?
C47 C38 C37 C50 1.1(2) . . . . ?
C47 C46 C33 C3 -159.39(14) . . . . ?
C47 C46 C33 C34 20.5(2) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C44 C45 C5 C6 -20.6(2) . . . . ?
C44 C45 C5 C4 161.77(14) . . . . ?
C44 C45 C46 C33 -176.98(14) . . . . ?
C44 C45 C46 C47 -1.1(2) . . . . ?
C44 C39 C40 C54 -153.53(15) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
C44 C43 C42 C41 1.1(3) . . . . ?
C36 C2 C1 C26 153.57(15) . . . . ?
C36 C2 C1 C28 -22.9(2) . . . . ?
C36 C35 C57 C60 -169.5(2) . . . . ?
C36 C35 C57 C0AA -50.7(2) . . . . ?
C36 C35 C57 C1AA 67.6(2) . . . . ?
C16 C15 C61 C62 -159.17(16) . . . . ?
C16 C15 C61 C63 74.56(19) . . . . ?
C16 C15 C61 C64 -43.6(2) . . . . ?
C37 C38 C39 C44 152.90(15) . . . . ?
C37 C38 C39 C40 0.06(17) . . . . ?
C37 C38 C47 C46 -164.93(14) . . . . ?
C37 C38 C47 C48 3.4(2) . . . . ?
C37 C54 C40 C39 1.30(18) . . . . ?
C37 C54 C40 C41 -152.57(15) . . . . ?
C37 C54 C53 C55 -10.2(2) . . . . ?
C37 C54 C53 C52 159.54(15) . . . . ?
C37 C50 C56 C55 -11.2(2) . . . . ?
C37 C50 C49 C48 5.3(2) . . . . ?
C34 C35 C57 C60 12.1(3) . . . . ?
C34 C35 C57 C0AA 130.9(2) . . . . ?
C34 C35 C57 C1AA -110.8(2) . . . . ?
C15 C14 C13 C8 -166.85(15) . . . . ?
C15 C14 C13 C12 22.4(2) . . . . ?
C40 C39 C44 C45 164.33(14) . . . . ?
C40 C39 C44 C43 -5.2(2) . . . . ?
C40 C54 C37 C38 -1.26(17) . . . . ?
C40 C54 C37 C50 151.81(15) . . . . ?
C40 C54 C53 C55 -160.41(15) . . . . ?
C40 C54 C53 C52 9.4(2) . . . . ?
C40 C41 C42 C43 -6.2(2) . . . . ?
C40 C41 C51 C52 10.1(2) . . . . ?
C12 C11 C10 C9 -1.1(2) . . . . ?
C12 C11 C65 C66 -178.10(17) . . . . ?
C12 C11 C65 C67 -60.4(2) . . . . ?
C12 C11 C65 C68 57.9(2) . . . . ?
C50 C56 C55 C53 -1.1(3) . . . . ?
C53 C54 C37 C38 -155.26(15) . . . . ?
C53 C54 C37 C50 -2.2(2) . . . . ?
C53 C54 C40 C39 155.26(15) . . . . ?
C53 C54 C40 C41 1.4(2) . . . . ?
C53 C52 C51 C41 0.5(3) . . . . ?
C29 C28 C27 C20 -160.17(14) . . . . ?
C10 C11 C65 C66 2.0(3) . . . . ?
C10 C11 C65 C67 119.64(19) . . . . ?
C10 C11 C65 C68 -122.0(2) . . . . ?
C56 C50 C49 C48 -159.58(17) . . . . ?
C49 C50 C56 C55 153.61(17) . . . . ?
C42 C41 C51 C52 -154.03(18) . . . . ?
C55 C53 C52 C51 157.71(18) . . . . ?
C52 C53 C55 C56 -156.13(17) . . . . ?
C51 C41 C42 C43 157.96(18) . . . . ?
C65 C11 C10 C9 178.87(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
