# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_exp_12275
_database_code_depnum_ccdc_archive 'CCDC 2258729'
loop_
_audit_author_name
_audit_author_address
'Dapeng Lu'
;Anhui Medical University
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H34, C6 H12'
_chemical_formula_sum            'C58 H46'
_chemical_formula_weight         742.95
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8357(18)
_cell_length_b                   8.5815(6)
_cell_length_c                   18.3082(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.006(13)
_cell_angle_gamma                90
_cell_volume                     2029.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.5120
_cell_measurement_theta_min      6.8280
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6881
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -45.00   1.00    2.00    --    0.00 178.00 150.00   32
  2  ω     -7.00  25.00   1.00    2.00    --    0.00 -77.00  60.00   32
  3  ω    -64.00 -14.00   1.00    2.00    --    0.00 -77.00  60.00   50
  4  ω     30.00 126.00   1.00    6.00    --   54.63  37.00  30.00   96
  5  ω     79.00 123.00   1.00    6.00    --   54.63  57.00 120.00   44
  6  ω     52.00  92.00   1.00    6.00    --   54.63  57.00-180.00   40
  7  ω     56.00 109.00   1.00    6.00    --   54.63  57.00  90.00   53
  8  ω      9.00  74.00   1.00    6.00    --   54.63 -57.00-180.00   65
  9  ω     42.00  85.00   1.00    6.00    --  109.26-111.00   0.00   43
 10  ω     76.00 159.00   1.00    6.00    --  109.26  25.00  60.00   83
 11  ω     41.00  80.00   1.00    6.00    --  109.26 -37.00 120.00   39
 12  ω     66.00 146.00   1.00    6.00    --  109.26 -91.00   0.00   80
 13  ω    104.00 177.00   1.00    6.00    --  109.26  63.00  90.00   73
 14  ω     38.00 106.00   1.00    6.00    --  109.26-111.00-180.00   68
 15  ω    109.00 134.00   1.00    6.00    --  109.26 -37.00 120.00   25
 16  ω    103.00 130.00   1.00    6.00    --  109.26 -63.00-120.00   27
 17  ω     42.00  88.00   1.00    6.00    --  109.26 -63.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273119000
_diffrn_orient_matrix_UB_12      0.0825814000
_diffrn_orient_matrix_UB_13      0.0796761000
_diffrn_orient_matrix_UB_21      -0.1158441000
_diffrn_orient_matrix_UB_22      0.0063050000
_diffrn_orient_matrix_UB_23      -0.0112490000
_diffrn_orient_matrix_UB_31      0.0094377000
_diffrn_orient_matrix_UB_32      -0.1591082000
_diffrn_orient_matrix_UB_33      0.0406161000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2171
_reflns_number_total             3574
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.1476
_refine_ls_restrained_S_all      1.590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4000
_refine_ls_wR_factor_ref         0.4510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C57-C56 = C58-C53 = C58-C57 = C54-C53 = C55-C54 = C56-C55
 1.54 with sigma of 0.02
 C47-C46 = C41-C40 = C35-C34 = C29-C28 = C23-C22 = C17-C16
 1.54 with sigma of 0.02
 C35-C34 \\sim C29-C28
 with sigma of 0.02
 C41-C40 \\sim C23-C22
 with sigma of 0.02
 C36-C35 \\sim C38-C35 \\sim C39-C38 \\sim C40-C39 \\sim C40-C37 \\sim C37-C36
 with sigma of 0.02
 C37-C35 \\sim C40-C36 \\sim C40-C38 \\sim C39-C35 \\sim C38-C36
 with sigma of 0.02
 C52-C5 \\sim C11-C10
 with sigma of 0.02
 C47-C46 \\sim C17-C16
 with sigma of 0.02
 C22-C21 \\sim C22-C19 \\sim C19-C18 \\sim C18-C17 \\sim C20-C17 \\sim C21-C20
 with sigma of 0.02
 C22-C18 \\sim C19-C17 \\sim C20-C18 \\sim C21-C17 \\sim C22-C20
 with sigma of 0.02
 C12-C11 \\sim C14-C11 \\sim C15-C14 \\sim C16-C15 \\sim C16-C13 \\sim C13-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C19 \\sim C22 \\sim C18 \\sim C21 \\sim C23 \\sim C17 \\sim C20 \\sim
C26 \\sim C16 \\sim C27 \\sim C25 \\sim C15 \\sim C13 \\sim C28 \\sim C14 \\sim
C12 \\sim C29 \\sim C11 \\sim C30 \\sim C32 \\sim C10 \\sim C31 \\sim C33 \\sim
C9 \\sim C1 \\sim C34 \\sim C8 \\sim C6 \\sim C2 \\sim C35 \\sim C7 \\sim C5
\\sim C3 \\sim C36 \\sim C38 \\sim C4 \\sim C52 \\sim C37 \\sim C39 \\sim C40
\\sim C51 \\sim C49 \\sim C41 \\sim C50 \\sim C48 \\sim C44 \\sim C42 \\sim C47
\\sim C45 \\sim C43 \\sim C46: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C57 \\sim C58 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C19(0.5) H19(0.5) C22(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5)
 C17(0.5) C18(0.5) H18(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5) C11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C16(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C1(0.5) C6(0.5) C5(0.5) C4(0.5) H4(0.5) C3(0.5)
 H3(0.5) C2(0.5) H2(0.5) C24(0.5) H24(0.5) C23(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) C28(0.5) C25(0.5) H25(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 C58(0.5) H58A(0.5) H58B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C34(0.5) C31(0.5)
 H31(0.5) C30(0.5) H30(0.5) C29(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5)
 C46(0.5) C43(0.5) H43(0.5) C42(0.5) H42(0.5) C41(0.5) C44(0.5) H44(0.5)
 C45(0.5) H45(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5) C35(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5) C40(0.5) C47(0.5) C50(0.5) H50(0.5) C51(0.5)
 H51(0.5) C52(0.5) C49(0.5) H49(0.5) C48(0.5) H48(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,
 H58B), C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C20(H20), C18(H18), C15(H15), C14(H14), C12(H12),
 C13(H13), C7(H7), C8(H8), C9(H9), C4(H4), C3(H3), C2(H2), C24(H24), C26(H26),
 C27(H27), C25(H25), C31(H31), C30(H30), C32(H32), C33(H33), C43(H43), C42(H42),
  C44(H44), C45(H45), C37(H37), C36(H36), C38(H38), C39(H39), C50(H50),
 C51(H51), C49(H49), C48(H48)
;
_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
C19 C 0.3387(17) 0.411(2) 0.7249(12) 0.054(4) Uani 0.5 1 d D U P A -1
H19 H 0.393052 0.434359 0.771056 0.065 Uiso 0.5 1 calc R U P A -1
C22 C 0.3227(13) 0.2512(19) 0.7005(12) 0.059(3) Uani 0.5 1 d D U P A -1
C21 C 0.2200(10) 0.2192(17) 0.6478(9) 0.053(3) Uani 0.5 1 d D U P A -1
H21 H 0.196847 0.116619 0.641602 0.063 Uiso 0.5 1 calc R U P A -1
C20 C 0.1515(9) 0.3387(12) 0.6043(8) 0.048(3) Uani 0.5 1 d D U P A -1
H20 H 0.087506 0.311467 0.567483 0.057 Uiso 0.5 1 calc R U P A -1
C17 C 0.1799(11) 0.5003(13) 0.6167(8) 0.050(3) Uani 0.5 1 d D U P A -1
C18 C 0.2752(13) 0.5353(15) 0.6819(10) 0.050(3) Uani 0.5 1 d D U P A -1
H18 H 0.294496 0.638237 0.695399 0.060 Uiso 0.5 1 calc R U P A -1
C15 C 0.1294(13) 0.543(2) 0.4810(10) 0.075(4) Uani 0.5 1 d D U P A -1
H15 H 0.135106 0.435517 0.475678 0.090 Uiso 0.5 1 calc R U P A -1
C14 C 0.1189(14) 0.650(2) 0.4211(13) 0.074(5) Uani 0.5 1 d D U P A -1
H14 H 0.111510 0.613518 0.371474 0.088 Uiso 0.5 1 calc R U P A -1
C11 C 0.119(2) 0.808(2) 0.4343(11) 0.061(3) Uani 0.5 1 d D U P A -1
C12 C 0.1172(16) 0.868(2) 0.5037(9) 0.058(3) Uani 0.5 1 d D U P A -1
H12 H 0.104364 0.973568 0.508031 0.069 Uiso 0.5 1 calc R U P A -1
C13 C 0.1344(15) 0.7694(17) 0.5668(10) 0.055(3) Uani 0.5 1 d D U P A -1
H13 H 0.147502 0.805238 0.617344 0.065 Uiso 0.5 1 calc R U P A -1
C16 C 0.1305(18) 0.6131(17) 0.5483(9) 0.062(3) Uani 0.5 1 d D U P A -1
C7 C 0.2103(14) 0.9921(16) 0.2598(10) 0.062(3) Uani 0.5 1 d . U P A -1
H7 H 0.239193 1.005300 0.221539 0.074 Uiso 0.5 1 calc R U P A -1
C8 C 0.1092(11) 0.9403(15) 0.2382(7) 0.078(3) Uani 0.5 1 d . U P A -1
H8 H 0.063686 0.941400 0.186487 0.093 Uiso 0.5 1 calc R U P A -1
C9 C 0.0798(12) 0.8853(16) 0.3005(7) 0.072(3) Uani 0.5 1 d . U P A -1
H9 H 0.019520 0.826721 0.288519 0.086 Uiso 0.5 1 calc R U P A -1
C10 C 0.1338(14) 0.913(3) 0.3737(12) 0.065(4) Uani 0.5 1 d D U P A -1
C1 C 0.2235(15) 1.001(3) 0.3958(11) 0.071(4) Uani 0.5 1 d . U P A -1
C6 C 0.2709(10) 1.0254(14) 0.3386(9) 0.063(2) Uani 0.5 1 d . U P A -1
C5 C 0.3733(10) 1.0652(14) 0.3596(7) 0.074(3) Uani 0.5 1 d D U P A -1
C4 C 0.4281(10) 1.1242(14) 0.4337(6) 0.076(3) Uani 0.5 1 d . U P A -1
H4 H 0.495056 1.162301 0.446088 0.092 Uiso 0.5 1 calc R U P A -1
C3 C 0.3784(10) 1.1246(16) 0.4906(7) 0.081(3) Uani 0.5 1 d . U P A -1
H3 H 0.409045 1.173475 0.538790 0.097 Uiso 0.5 1 calc R U P A -1
C2 C 0.2847(10) 1.0511(15) 0.4720(8) 0.080(3) Uani 0.5 1 d . U P A -1
H2 H 0.259790 1.032626 0.512141 0.096 Uiso 0.5 1 calc R U P A -1
C24 C 0.5301(10) 0.1932(12) 0.7881(5) 0.057(2) Uani 0.5 1 d . U P A -1
H24 H 0.537726 0.264556 0.827990 0.068 Uiso 0.5 1 calc R U P A -1
C23 C 0.4237(15) 0.154(2) 0.7332(10) 0.063(3) Uani 0.5 1 d D U P A -1
C26 C 0.4286(14) 0.0149(19) 0.6862(9) 0.068(3) Uani 0.5 1 d . U P A -1
H26 H 0.366282 -0.031104 0.655947 0.081 Uiso 0.5 1 calc R U P A -1
C27 C 0.5199(15) -0.0524(14) 0.6841(7) 0.062(3) Uani 0.5 1 d . U P A -1
H27 H 0.517191 -0.140420 0.653770 0.075 Uiso 0.5 1 calc R U P A -1
C28 C 0.6162(10) 0.0157(11) 0.7287(6) 0.057(2) Uani 0.5 1 d D U P A -1
C25 C 0.6157(9) 0.1279(10) 0.7816(5) 0.053(2) Uani 0.5 1 d . U P A -1
H25 H 0.679496 0.162190 0.816013 0.063 Uiso 0.5 1 calc R U P A -1
C54 C 0.3900(17) 0.653(3) 0.4543(12) 0.152(5) Uani 0.5 1 d D U P B -1
H54A H 0.353672 0.576990 0.414807 0.183 Uiso 0.5 1 calc R U P B -1
H54B H 0.342747 0.740068 0.447314 0.183 Uiso 0.5 1 calc R U P B -1
C55 C 0.3989(13) 0.5749(19) 0.5371(9) 0.120(4) Uani 0.5 1 d D U P B -1
H55A H 0.392329 0.653841 0.572926 0.143 Uiso 0.5 1 calc R U P B -1
H55B H 0.344765 0.497949 0.529352 0.143 Uiso 0.5 1 calc R U P B -1
C56 C 0.5008(14) 0.501(2) 0.5683(12) 0.142(5) Uani 0.5 1 d D U P B -1
H56A H 0.489144 0.396641 0.583568 0.171 Uiso 0.5 1 calc R U P B -1
H56B H 0.538692 0.556199 0.616372 0.171 Uiso 0.5 1 calc R U P B -1
C57 C 0.5787(14) 0.4835(19) 0.5223(10) 0.111(4) Uani 0.5 1 d D U P B -1
H57A H 0.648815 0.481153 0.560268 0.133 Uiso 0.5 1 calc R U P B -1
H57B H 0.565835 0.383874 0.495479 0.133 Uiso 0.5 1 calc R U P B -1
C58 C 0.5724(17) 0.608(2) 0.4638(13) 0.153(5) Uani 0.5 1 d D U P B -1
H58A H 0.582745 0.558330 0.419600 0.184 Uiso 0.5 1 calc R U P B -1
H58B H 0.630897 0.677125 0.487258 0.184 Uiso 0.5 1 calc R U P B -1
C53 C 0.4746(15) 0.712(2) 0.4305(12) 0.141(5) Uani 0.5 1 d D U P B -1
H53A H 0.491623 0.817997 0.449350 0.169 Uiso 0.5 1 calc R U P B -1
H53B H 0.451852 0.714026 0.373843 0.169 Uiso 0.5 1 calc R U P B -1
C34 C 0.8386(14) 0.075(2) 0.6158(9) 0.057(3) Uani 0.5 1 d D U P A -1
C31 C 0.8611(11) 0.0980(14) 0.6970(6) 0.059(3) Uani 0.5 1 d . U P A -1
H31 H 0.925863 0.139734 0.724968 0.070 Uiso 0.5 1 calc R U P A -1
C30 C 0.8027(13) 0.0683(14) 0.7371(9) 0.057(3) Uani 0.5 1 d . U P A -1
H30 H 0.825082 0.093219 0.790018 0.069 Uiso 0.5 1 calc R U P A -1
C29 C 0.7020(9) -0.0043(10) 0.6989(6) 0.054(2) Uani 0.5 1 d D U P A -1
C32 C 0.6838(13) -0.0605(12) 0.6189(7) 0.065(2) Uani 0.5 1 d . U P A -1
H32 H 0.626725 -0.122521 0.592808 0.078 Uiso 0.5 1 calc R U P A -1
C33 C 0.7491(14) -0.0218(19) 0.5851(8) 0.062(3) Uani 0.5 1 d . U P A -1
H33 H 0.735641 -0.061846 0.535251 0.074 Uiso 0.5 1 calc R U P A -1
C46 C 0.673(2) 0.732(3) 0.2888(16) 0.081(4) Uani 0.5 1 d D U P A -1
C43 C 0.7499(17) 0.794(3) 0.3381(13) 0.092(5) Uani 0.5 1 d . U P A -1
H43 H 0.755461 0.902347 0.342268 0.110 Uiso 0.5 1 calc R U P A -1
C42 C 0.8215(17) 0.707(3) 0.3828(12) 0.088(5) Uani 0.5 1 d . U P A -1
H42 H 0.883303 0.751895 0.414725 0.106 Uiso 0.5 1 calc R U P A -1
C41 C 0.8094(17) 0.542(2) 0.3851(11) 0.081(4) Uani 0.5 1 d D U P A -1
C44 C 0.730(2) 0.495(2) 0.3293(13) 0.080(5) Uani 0.5 1 d . U P A -1
H44 H 0.725222 0.388379 0.319755 0.096 Uiso 0.5 1 calc R U P A -1
C45 C 0.651(2) 0.583(3) 0.2820(15) 0.077(5) Uani 0.5 1 d . U P A -1
H45 H 0.589148 0.541807 0.248400 0.092 Uiso 0.5 1 calc R U P A -1
C37 C 0.9001(12) 0.439(2) 0.5259(8) 0.064(4) Uani 0.5 1 d D U P A -1
H37 H 0.925018 0.538665 0.542190 0.077 Uiso 0.5 1 calc R U P A -1
C36 C 0.9046(13) 0.3266(18) 0.5841(9) 0.058(3) Uani 0.5 1 d D U P A -1
H36 H 0.921215 0.357368 0.635911 0.070 Uiso 0.5 1 calc R U P A -1
C35 C 0.883(2) 0.1619(19) 0.5626(11) 0.067(4) Uani 0.5 1 d D U P A -1
C38 C 0.877(2) 0.125(2) 0.4833(10) 0.083(5) Uani 0.5 1 d D U P A -1
H38 H 0.872364 0.021435 0.466825 0.099 Uiso 0.5 1 calc R U P A -1
C39 C 0.8796(19) 0.248(2) 0.4307(11) 0.073(5) Uani 0.5 1 d D U P A -1
H39 H 0.894869 0.223168 0.386510 0.088 Uiso 0.5 1 calc R U P A -1
C40 C 0.859(2) 0.407(2) 0.4438(8) 0.073(4) Uani 0.5 1 d D U P A -1
C47 C 0.5942(16) 0.859(3) 0.2831(12) 0.077(4) Uani 0.5 1 d D U P A -1
C50 C 0.4960(12) 0.7925(18) 0.2546(10) 0.093(4) Uani 0.5 1 d . U P A -1
H50 H 0.479894 0.705054 0.222427 0.112 Uiso 0.5 1 calc R U P A -1
C51 C 0.4237(11) 0.8701(17) 0.2789(9) 0.091(3) Uani 0.5 1 d . U P A -1
H51 H 0.362599 0.817623 0.273190 0.110 Uiso 0.5 1 calc R U P A -1
C52 C 0.4352(14) 1.0147(19) 0.3100(11) 0.073(3) Uani 0.5 1 d D U P A -1
C49 C 0.5325(13) 1.0802(18) 0.3211(8) 0.067(3) Uani 0.5 1 d . U P A -1
H49 H 0.544874 1.182668 0.338419 0.080 Uiso 0.5 1 calc R U P A -1
C48 C 0.6088(12) 1.001(2) 0.3077(10) 0.065(3) Uani 0.5 1 d . U P A -1
H48 H 0.672155 1.049604 0.316225 0.077 Uiso 0.5 1 calc R U P A -1


_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
C19 H19 0.9300 . ?
C19 C22 1.433(15) . ?
C19 C18 1.428(14) . ?
C22 C21 1.429(14) . ?
C22 C23 1.551(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.430(12) . ?
C20 H20 0.9300 . ?
C20 C17 1.437(12) . ?
C17 C18 1.458(13) . ?
C17 C16 1.536(13) . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.397(15) . ?
C15 C16 1.368(15) . ?
C14 H14 0.9300 . ?
C14 C11 1.383(15) . ?
C11 C12 1.381(14) . ?
C11 C10 1.500(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(15) . ?
C13 H13 0.9300 . ?
C13 C16 1.380(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C7 C6 1.41(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.423(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.30(2) . ?
C10 C1 1.38(3) . ?
C1 C6 1.44(3) . ?
C1 C2 1.41(2) . ?
C6 C5 1.371(18) . ?
C5 C4 1.391(16) . ?
C5 C52 1.517(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.441(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(17) . ?
C2 H2 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.49(2) . ?
C24 C25 1.353(16) . ?
C23 C26 1.49(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.40(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.415(19) . ?
C28 C25 1.368(14) . ?
C28 C29 1.483(12) . ?
C25 H25 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.621(17) . ?
C54 C53 1.478(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.461(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.596(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.494(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C53 1.552(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C34 C31 1.419(18) . ?
C34 C33 1.43(2) . ?
C34 C35 1.524(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.30(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.46(2) . ?
C29 C32 1.476(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.31(2) . ?
C33 H33 0.9300 . ?
C46 C43 1.24(3) . ?
C46 C45 1.31(3) . ?
C46 C47 1.512(15) . ?
C43 H43 0.9300 . ?
C43 C42 1.28(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.43(3) . ?
C41 C44 1.27(2) . ?
C41 C40 1.557(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.35(3) . ?
C45 H45 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.422(13) . ?
C37 C40 1.430(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.468(14) . ?
C35 C38 1.461(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.437(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.436(16) . ?
C47 C50 1.39(3) . ?
C47 C48 1.29(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.40(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.35(2) . ?
C52 C49 1.406(19) . ?
C49 H49 0.9300 . ?
C49 C48 1.35(2) . ?
C48 H48 0.9300 . ?

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
C22 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C18 C19 C22 123.2(13) . . ?
C19 C22 C23 112.1(14) . . ?
C21 C22 C19 113.5(12) . . ?
C21 C22 C23 134.2(13) . . ?
C22 C21 H21 118.7 . . ?
C22 C21 C20 122.6(11) . . ?
C20 C21 H21 118.7 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C17 121.0(8) . . ?
C17 C20 H20 119.5 . . ?
C20 C17 C18 116.4(8) . . ?
C20 C17 C16 117.6(10) . . ?
C18 C17 C16 123.0(12) . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C14 C15 H15 123.8 . . ?
C16 C15 H15 123.8 . . ?
C16 C15 C14 112.3(16) . . ?
C15 C14 H14 119.4 . . ?
C11 C14 C15 121.1(16) . . ?
C11 C14 H14 119.4 . . ?
C14 C11 C10 117.1(16) . . ?
C12 C11 C14 121.9(15) . . ?
C12 C11 C10 120.7(16) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(13) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 122.8 . . ?
C16 C13 C12 114.3(13) . . ?
C16 C13 H13 122.8 . . ?
C15 C16 C17 108.3(13) . . ?
C15 C16 C13 129.6(16) . . ?
C13 C16 C17 116.5(13) . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 121.8(14) . . ?
C6 C7 H7 119.1 . . ?
C7 C8 H8 122.4 . . ?
C7 C8 C9 115.3(13) . . ?
C9 C8 H8 122.4 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.7(16) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 118.1(16) . . ?
C9 C10 C1 121.8(19) . . ?
C1 C10 C11 117.1(16) . . ?
C10 C1 C6 117.5(17) . . ?
C10 C1 C2 127.7(19) . . ?
C2 C1 C6 114.0(16) . . ?
C7 C6 C1 117.1(13) . . ?
C5 C6 C7 120.8(15) . . ?
C5 C6 C1 121.9(15) . . ?
C6 C5 C4 120.8(15) . . ?
C6 C5 C52 120.6(14) . . ?
C4 C5 C52 117.4(14) . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.1(12) . . ?
C3 C4 H4 120.9 . . ?
C4 C3 H3 120.9 . . ?
C2 C3 C4 118.3(11) . . ?
C2 C3 H3 120.9 . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.3(14) . . ?
C3 C2 H2 117.9 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C23 122.0(11) . . ?
C24 C23 C22 132.3(14) . . ?
C26 C23 C22 115.5(13) . . ?
C26 C23 C24 109.4(14) . . ?
C23 C26 H26 117.4 . . ?
C27 C26 C23 125.1(13) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(11) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 116.9(11) . . ?
C25 C28 C27 117.1(11) . . ?
C25 C28 C29 123.4(10) . . ?
C24 C25 C28 125.5(10) . . ?
C24 C25 H25 117.2 . . ?
C28 C25 H25 117.2 . . ?
H54A C54 H54B 106.0 . . ?
C55 C54 H54A 105.3 . . ?
C55 C54 H54B 105.3 . . ?
C53 C54 H54A 105.3 . . ?
C53 C54 H54B 105.3 . . ?
C53 C54 C55 127.9(19) . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 C54 106.5(16) . . ?
C56 C55 H55A 110.4 . . ?
C56 C55 H55B 110.4 . . ?
C55 C56 H56A 106.1 . . ?
C55 C56 H56B 106.1 . . ?
C55 C56 C57 125.0(17) . . ?
H56A C56 H56B 106.3 . . ?
C57 C56 H56A 106.1 . . ?
C57 C56 H56B 106.1 . . ?
C56 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.4 . . ?
C58 C57 C56 115.7(17) . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
C57 C58 H58A 107.1 . . ?
C57 C58 H58B 107.1 . . ?
C57 C58 C53 121(2) . . ?
H58A C58 H58B 106.8 . . ?
C53 C58 H58A 107.1 . . ?
C53 C58 H58B 107.1 . . ?
C54 C53 C58 111.0(19) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C58 C53 H53A 109.4 . . ?
C58 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C31 C34 C33 109.1(14) . . ?
C31 C34 C35 127.9(16) . . ?
C33 C34 C35 121.8(14) . . ?
C34 C31 H31 115.9 . . ?
C30 C31 C34 128.2(15) . . ?
C30 C31 H31 115.9 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.7(13) . . ?
C29 C30 H30 120.2 . . ?
C30 C29 C28 121.9(10) . . ?
C30 C29 C32 114.2(12) . . ?
C32 C29 C28 121.9(11) . . ?
C29 C32 H32 120.5 . . ?
C33 C32 C29 119.1(14) . . ?
C33 C32 H32 120.5 . . ?
C34 C33 H33 116.2 . . ?
C32 C33 C34 127.6(13) . . ?
C32 C33 H33 116.2 . . ?
C43 C46 C45 126(2) . . ?
C43 C46 C47 99(2) . . ?
C45 C46 C47 124(3) . . ?
C46 C43 H43 120.7 . . ?
C46 C43 C42 119(2) . . ?
C42 C43 H43 120.7 . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 122.0(18) . . ?
C41 C42 H42 119.0 . . ?
C42 C41 C40 136.6(18) . . ?
C44 C41 C42 111.4(15) . . ?
C44 C41 C40 111.4(18) . . ?
C41 C44 H44 116.3 . . ?
C41 C44 C45 127(2) . . ?
C45 C44 H44 116.3 . . ?
C46 C45 C44 113(2) . . ?
C46 C45 H45 123.7 . . ?
C44 C45 H45 123.7 . . ?
C36 C37 H37 118.2 . . ?
C36 C37 C40 123.6(12) . . ?
C40 C37 H37 118.2 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.1(9) . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C34 112.9(14) . . ?
C38 C35 C34 129.6(16) . . ?
C38 C35 C36 114.3(9) . . ?
C35 C38 H38 120.1 . . ?
C39 C38 C35 119.9(10) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.4(13) . . ?
C40 C39 H39 118.8 . . ?
C37 C40 C41 119.7(15) . . ?
C37 C40 C39 109.2(13) . . ?
C39 C40 C41 130.9(14) . . ?
C50 C47 C46 108(2) . . ?
C48 C47 C46 129(2) . . ?
C48 C47 C50 121.9(18) . . ?
C47 C50 H50 123.3 . . ?
C47 C50 C51 113.5(15) . . ?
C51 C50 H50 123.3 . . ?
C50 C51 H51 117.2 . . ?
C52 C51 C50 125.6(14) . . ?
C52 C51 H51 117.2 . . ?
C51 C52 C5 120.6(14) . . ?
C51 C52 C49 112.9(14) . . ?
C49 C52 C5 121.1(17) . . ?
C52 C49 H49 118.4 . . ?
C48 C49 C52 123.1(15) . . ?
C48 C49 H49 118.4 . . ?
C47 C48 C49 120.1(16) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 C22 C21 C20 19(3) . . . . ?
C19 C22 C23 C24 4(4) . . . . ?
C19 C22 C23 C26 -154(2) . . . . ?
C22 C19 C18 C17 10(4) . . . . ?
C22 C21 C20 C17 -5(2) . . . . ?
C22 C23 C26 C27 153.2(19) . . . . ?
C21 C22 C23 C24 180(2) . . . . ?
C21 C22 C23 C26 21(4) . . . . ?
C21 C20 C17 C18 -7(2) . . . . ?
C21 C20 C17 C16 153.5(15) . . . . ?
C20 C17 C18 C19 5(2) . . . . ?
C20 C17 C16 C15 -42(2) . . . . ?
C20 C17 C16 C13 162.1(17) . . . . ?
C18 C19 C22 C21 -22(4) . . . . ?
C18 C19 C22 C23 155(2) . . . . ?
C18 C17 C16 C15 117.9(18) . . . . ?
C18 C17 C16 C13 -38(3) . . . . ?
C15 C14 C11 C12 -8(3) . . . . ?
C15 C14 C11 C10 165.4(18) . . . . ?
C14 C15 C16 C17 -160.1(14) . . . . ?
C14 C15 C16 C13 -8(3) . . . . ?
C14 C11 C12 C13 12(3) . . . . ?
C14 C11 C10 C9 46(3) . . . . ?
C14 C11 C10 C1 -114(2) . . . . ?
C11 C12 C13 C16 -13(3) . . . . ?
C11 C10 C1 C6 143.4(19) . . . . ?
C11 C10 C1 C2 -26(3) . . . . ?
C12 C11 C10 C9 -140(2) . . . . ?
C12 C11 C10 C1 59(3) . . . . ?
C12 C13 C16 C17 162.3(17) . . . . ?
C12 C13 C16 C15 12(4) . . . . ?
C16 C17 C18 C19 -154.5(19) . . . . ?
C16 C15 C14 C11 5(2) . . . . ?
C7 C8 C9 C10 15(2) . . . . ?
C7 C6 C5 C4 168.7(12) . . . . ?
C7 C6 C5 C52 -24.5(18) . . . . ?
C8 C7 C6 C1 1(2) . . . . ?
C8 C7 C6 C5 175.0(13) . . . . ?
C8 C9 C10 C11 -158.9(17) . . . . ?
C8 C9 C10 C1 1(3) . . . . ?
C9 C10 C1 C6 -17(3) . . . . ?
C9 C10 C1 C2 175(2) . . . . ?
C10 C11 C12 C13 -161(2) . . . . ?
C10 C1 C6 C7 15(2) . . . . ?
C10 C1 C6 C5 -158.8(16) . . . . ?
C10 C1 C2 C3 173.1(18) . . . . ?
C1 C6 C5 C4 -17(2) . . . . ?
C1 C6 C5 C52 149.5(15) . . . . ?
C6 C7 C8 C9 -16(2) . . . . ?
C6 C1 C2 C3 4(2) . . . . ?
C6 C5 C4 C3 7.4(18) . . . . ?
C6 C5 C52 C51 -41(2) . . . . ?
C6 C5 C52 C49 166.7(13) . . . . ?
C5 C4 C3 C2 7.3(19) . . . . ?
C5 C52 C49 C48 149.3(14) . . . . ?
C4 C5 C52 C51 126.3(17) . . . . ?
C4 C5 C52 C49 -26(2) . . . . ?
C4 C3 C2 C1 -13(2) . . . . ?
C2 C1 C6 C7 -174.2(14) . . . . ?
C2 C1 C6 C5 12(2) . . . . ?
C24 C23 C26 C27 -10(2) . . . . ?
C23 C22 C21 C20 -156(3) . . . . ?
C23 C24 C25 C28 -3.6(16) . . . . ?
C23 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C25 10.7(16) . . . . ?
C26 C27 C28 C29 -151.7(12) . . . . ?
C27 C28 C25 C24 -8.9(14) . . . . ?
C27 C28 C29 C30 176.2(10) . . . . ?
C27 C28 C29 C32 13.4(13) . . . . ?
C28 C29 C32 C33 154.1(13) . . . . ?
C25 C24 C23 C22 -147(2) . . . . ?
C25 C24 C23 C26 12(2) . . . . ?
C25 C28 C29 C30 15.1(14) . . . . ?
C25 C28 C29 C32 -147.8(10) . . . . ?
C54 C55 C56 C57 -8(2) . . . . ?
C55 C54 C53 C58 37(3) . . . . ?
C55 C56 C57 C58 30(2) . . . . ?
C56 C57 C58 C53 -20(3) . . . . ?
C57 C58 C53 C54 -9(3) . . . . ?
C53 C54 C55 C56 -28(2) . . . . ?
C34 C31 C30 C29 3.0(19) . . . . ?
C34 C35 C38 C39 151(2) . . . . ?
C31 C34 C33 C32 13(2) . . . . ?
C31 C34 C35 C36 -34(3) . . . . ?
C31 C34 C35 C38 167(2) . . . . ?
C31 C30 C29 C28 -154.7(10) . . . . ?
C31 C30 C29 C32 9.4(15) . . . . ?
C30 C29 C32 C33 -10.0(16) . . . . ?
C29 C28 C25 C24 152.3(9) . . . . ?
C29 C32 C33 C34 -2(2) . . . . ?
C33 C34 C31 C30 -14(2) . . . . ?
C33 C34 C35 C36 131.8(18) . . . . ?
C33 C34 C35 C38 -27(4) . . . . ?
C46 C43 C42 C41 -9(4) . . . . ?
C46 C47 C50 C51 152(2) . . . . ?
C46 C47 C48 C49 -158(3) . . . . ?
C43 C46 C45 C44 -8(5) . . . . ?
C43 C46 C47 C50 -158(2) . . . . ?
C43 C46 C47 C48 14(4) . . . . ?
C43 C42 C41 C44 12(3) . . . . ?
C43 C42 C41 C40 -158(3) . . . . ?
C42 C41 C44 C45 -14(4) . . . . ?
C42 C41 C40 C37 29(4) . . . . ?
C42 C41 C40 C39 -146(3) . . . . ?
C41 C44 C45 C46 12(5) . . . . ?
C44 C41 C40 C37 -141(2) . . . . ?
C44 C41 C40 C39 44(4) . . . . ?
C45 C46 C43 C42 7(5) . . . . ?
C45 C46 C47 C50 -12(4) . . . . ?
C45 C46 C47 C48 160(3) . . . . ?
C37 C36 C35 C34 -151.1(16) . . . . ?
C37 C36 C35 C38 11(3) . . . . ?
C36 C37 C40 C41 151.3(18) . . . . ?
C36 C37 C40 C39 -33(3) . . . . ?
C36 C35 C38 C39 -8(3) . . . . ?
C35 C34 C31 C30 153.8(18) . . . . ?
C35 C34 C33 C32 -155.5(19) . . . . ?
C35 C38 C39 C40 -17(4) . . . . ?
C38 C39 C40 C41 -149(2) . . . . ?
C38 C39 C40 C37 36(4) . . . . ?
C40 C41 C44 C45 159(3) . . . . ?
C40 C37 C36 C35 11(3) . . . . ?
C47 C46 C43 C42 152(3) . . . . ?
C47 C46 C45 C44 -145(3) . . . . ?
C47 C50 C51 C52 16(3) . . . . ?
C50 C47 C48 C49 13(3) . . . . ?
C50 C51 C52 C5 -158.3(16) . . . . ?
C50 C51 C52 C49 -4(3) . . . . ?
C51 C52 C49 C48 -5(2) . . . . ?
C52 C5 C4 C3 -159.9(12) . . . . ?
C52 C49 C48 C47 0(3) . . . . ?
C48 C47 C50 C51 -20(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.710

# start Validation Reply Form
_vrf_PLAT084_exp_12275           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The main fragment of the structure exhibits symmetry 
imposed 2-fold disorder and only a moderate model could be achieved.
;
_vrf_PLAT088_exp_12275           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.83 Note  
RESPONSE: The reflections to parameters ratio is low due to the 
number of refined parameters necessary to describe the disorder 
and the weakly diffracting nature of the crystal at high angle.
;
_vrf_PLAT097_exp_12275           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.97 eA-3  
RESPONSE: Because of highly disordered guest molecules (cyclohexane), 
residual densities remain around the guest molecules.
;
# end Validation Reply Form
