# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_feng048_sq
_database_code_depnum_ccdc_archive 'CCDC 1829452'
loop_
_audit_author_name
_audit_author_address
'Ji Ma'
;TU Dresden
Germany
;
_audit_update_record             
;
2018-03-13 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        M4-008
_chemical_formula_moiety         'C108 H86'
_chemical_formula_sum            'C108 H86'
_chemical_formula_weight         1383.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C226 H194 '
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                   14.1458(6)
_cell_length_b                   13.4627(4)
_cell_length_c                   22.3724(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.134(4)
_cell_angle_gamma                90
_cell_volume                     4071.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6121
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7990
_cell_measurement_theta_min      3.8740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0129
-1 0 1 0.0129
-1 1 -5 0.0783
1 -2 5 0.0621
1 0 5 0.0798
-1 -3 -5 0.0529
0 5 2 0.0789

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 -0.0004 -0.9987 -0.0118 0.1060 0.0440
-0.9993 0.0004 0.9987 0.0118 -0.1060 -0.0440
-1.0040 1.0082 -4.9966 -0.4235 -0.0251 0.0199
1.0061 -2.0079 4.9926 0.4469 0.0706 -0.1222
1.0018 -0.0084 5.0006 0.4000 -0.0203 0.0824
-0.9952 -2.9909 -5.0126 -0.3296 0.1567 -0.3894
-0.0101 4.9962 2.0198 0.0199 -0.2694 0.5244

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.567
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -35.00   0.50   12.50    --  -24.50-178.00 -90.00   76
  2  ω    -51.00  -6.00   0.50   12.50    --  -24.50  57.00 150.00   90
  3  ω    -47.00  47.00   0.50   12.50    --  -24.50  38.00  60.00  188
  4  ω      1.00  43.00   0.50   12.50    --  -24.50  57.00 150.00   84
  5  ω      2.00  46.00   0.50   12.50    --   24.50  38.00 -30.00   88
  6  ω      8.00  55.00   0.50   12.50    --   24.50 -99.00-150.00   94
  7  ω     57.00  82.00   0.50   12.50    --   24.50 178.00 -90.00   50
  8  ω     51.00  97.00   0.50   12.50    --   24.50  38.00 -30.00   92
  9  ω     23.00  48.00   0.50   12.50    --   24.50 -99.00-120.00   50
 10  ω     72.00 119.00   0.50   50.00    --  111.00-125.00 -30.00   94
 11  ω    110.00 177.00   0.50   50.00    --  111.00 125.00  30.00  134
 12  ω     89.00 178.00   0.50   50.00    --  111.00  30.00  90.00  178
 13  ω     41.00  69.00   0.50   50.00    --  111.00-125.00 -30.00   56
 14  ω    114.00 139.00   0.50   50.00    --  111.00 -61.00-150.00   50
 15  ω     37.00 133.00   0.50   50.00    --  111.00 -77.00 -60.00  192
 16  ω     53.00  80.00   0.50   50.00    --  111.00 -61.00-150.00   54
 17  ω    129.00 154.00   0.50   50.00    --  111.00  30.00  60.00   50
 18  ω     93.00 175.00   0.50   50.00    --  111.00  45.00 150.00  164
 19  ω     88.00 125.00   0.50   50.00    --  111.00  30.00  60.00   74
 20  ω     83.00 175.00   0.50   50.00    --  111.00  61.00-120.00  184
 21  ω    102.00 129.00   0.50   50.00    --  111.00  34.00 141.00   54
 22  ω    114.00 145.50   0.50   50.00    --  111.00  45.00-180.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0566986000
_diffrn_orient_matrix_UB_12      -0.0236294000
_diffrn_orient_matrix_UB_13      0.0685886000
_diffrn_orient_matrix_UB_21      0.0849218000
_diffrn_orient_matrix_UB_22      -0.0452043000
_diffrn_orient_matrix_UB_23      -0.0211581000
_diffrn_orient_matrix_UB_31      0.0505979000
_diffrn_orient_matrix_UB_32      0.1024246000
_diffrn_orient_matrix_UB_33      0.0065180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6041
_reflns_number_total             8423
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.039
_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)+(0.1070P)²+0.4956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1881
_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:
 C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C18(H18), C19(H19), C21(H21),
 C25(H25), C30(H30), C31(H31), C32(H32), C39(H39), C41(H41), C48(H48), C50(H50)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.06582(15) 0.42418(14) 0.91472(8) 0.0404(4) Uani 1 1 d . . . . .
C2 C 0.96161(15) 0.41581(13) 0.89197(8) 0.0394(4) Uani 1 1 d . . . . .
C3 C 0.90023(15) 0.45014(13) 0.92940(8) 0.0378(4) Uani 1 1 d . . . . .
C4 C 0.94727(15) 0.49029(13) 0.99060(8) 0.0377(4) Uani 1 1 d . . . . .
C5 C 0.89006(15) 0.51501(14) 1.03000(8) 0.0395(4) Uani 1 1 d . . . . .
C6 C 0.79020(15) 0.47774(14) 1.01522(8) 0.0399(4) Uani 1 1 d . . . . .
C7 C 0.73868(16) 0.46647(16) 1.06066(9) 0.0452(5) Uani 1 1 d . . . . .
H7 H 0.7700 0.4844 1.1019 0.054 Uiso 1 1 calc R . . . .
C8 C 0.64442(17) 0.42995(17) 1.04528(9) 0.0499(5) Uani 1 1 d . . . . .
H8 H 0.6119 0.4254 1.0757 0.060 Uiso 1 1 calc R . . . .
C9 C 0.59651(17) 0.39939(18) 0.98406(10) 0.0511(5) Uani 1 1 d . . . . .
H9 H 0.5317 0.3763 0.9735 0.061 Uiso 1 1 calc R . . . .
C10 C 0.64553(16) 0.40373(15) 0.93984(9) 0.0442(4) Uani 1 1 d . . . . .
H10 H 0.6143 0.3801 0.8998 0.053 Uiso 1 1 calc R . . . .
C11 C 0.74224(15) 0.44297(14) 0.95300(8) 0.0394(4) Uani 1 1 d . . . . .
C12 C 0.79661(15) 0.44022(13) 0.90812(8) 0.0383(4) Uani 1 1 d . . . . .
C13 C 0.75194(15) 0.42157(13) 0.84223(8) 0.0393(4) Uani 1 1 d . . . . .
C14 C 0.65776(16) 0.44359(14) 0.80089(8) 0.0408(4) Uani 1 1 d . . . . .
C15 C 0.57698(16) 0.50149(14) 0.80588(9) 0.0427(4) Uani 1 1 d . . . . .
H15 H 0.5770 0.5292 0.8440 0.051 Uiso 1 1 calc R . . . .
C16 C 0.49872(17) 0.51586(15) 0.75331(9) 0.0446(5) Uani 1 1 d . . . . .
C17 C 0.40624(17) 0.57035(16) 0.74344(9) 0.0480(5) Uani 1 1 d . . . . .
C18 C 0.36927(19) 0.62728(18) 0.78279(10) 0.0555(6) Uani 1 1 d . . . . .
H18 H 0.4060 0.6366 0.8243 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2766(2) 0.67030(19) 0.75950(12) 0.0600(6) Uani 1 1 d . . . . .
H19 H 0.2524 0.7087 0.7863 0.072 Uiso 1 1 calc R . . . .
C20 C 0.21741(19) 0.65860(19) 0.69722(12) 0.0578(6) Uani 1 1 d . . . . .
C21 C 0.25615(19) 0.60128(18) 0.65751(11) 0.0550(5) Uani 1 1 d . . . . .
H21 H 0.2191 0.5921 0.6160 0.066 Uiso 1 1 calc R . . . .
C22 C 0.35006(17) 0.55765(16) 0.67962(10) 0.0492(5) Uani 1 1 d . . . . .
C23 C 0.40715(17) 0.49687(15) 0.64891(9) 0.0488(5) Uani 1 1 d . . . . .
C24 C 0.49700(17) 0.47296(15) 0.69370(9) 0.0455(5) Uani 1 1 d . . . . .
C25 C 0.57889(17) 0.41881(14) 0.68764(9) 0.0458(5) Uani 1 1 d . . . . .
H25 H 0.5794 0.3927 0.6493 0.055 Uiso 1 1 calc R . . . .
C26 C 0.65782(16) 0.40575(14) 0.73997(8) 0.0420(4) Uani 1 1 d . . . . .
C27 C 0.75454(16) 0.36401(14) 0.74501(9) 0.0421(4) Uani 1 1 d . . . . .
C28 C 0.81245(15) 0.37736(14) 0.80648(8) 0.0401(4) Uani 1 1 d . . . . .
C29 C 0.91802(16) 0.36531(14) 0.83425(8) 0.0412(4) Uani 1 1 d . . . . .
C30 C 0.97803(17) 0.31254(16) 0.80626(9) 0.0473(5) Uani 1 1 d . . . . .
H30 H 0.9498 0.2771 0.7697 0.057 Uiso 1 1 calc R . . . .
C31 C 1.07950(17) 0.31244(16) 0.83254(9) 0.0490(5) Uani 1 1 d . . . . .
H31 H 1.1188 0.2742 0.8147 0.059 Uiso 1 1 calc R . . . .
C32 C 1.12309(17) 0.36881(16) 0.88518(9) 0.0460(5) Uani 1 1 d . . . . .
H32 H 1.1917 0.3700 0.9013 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1173(2) 0.7119(2) 0.67485(14) 0.0682(7) Uani 1 1 d . . . . .
C34 C 0.0555(2) 0.6745(3) 0.61032(14) 0.0877(10) Uani 1 1 d . . . . .
H34A H 0.0896 0.6888 0.5800 0.132 Uiso 1 1 calc GR . . . .
H34B H -0.0076 0.7073 0.5985 0.132 Uiso 1 1 calc GR . . . .
H34C H 0.0459 0.6041 0.6121 0.132 Uiso 1 1 calc GR . . . .
C35 C 0.0567(2) 0.6926(4) 0.71884(16) 0.0964(12) Uani 1 1 d . . . . .
H35A H 0.0492 0.6222 0.7229 0.145 Uiso 1 1 calc GR . . . .
H35B H -0.0073 0.7226 0.7025 0.145 Uiso 1 1 calc GR . . . .
H35C H 0.0896 0.7205 0.7591 0.145 Uiso 1 1 calc GR . . . .
C36 C 0.1355(2) 0.8229(3) 0.6715(3) 0.1249(19) Uani 1 1 d . . . . .
H36A H 0.1740 0.8463 0.7118 0.187 Uiso 1 1 calc GR . . . .
H36B H 0.0732 0.8573 0.6590 0.187 Uiso 1 1 calc GR . . . .
H36C H 0.1706 0.8352 0.6415 0.187 Uiso 1 1 calc GR . . . .
C37 C 0.37865(19) 0.46269(17) 0.58288(10) 0.0533(6) Uani 1 1 d . . . . .
C38 C 0.3741(2) 0.52876(18) 0.53386(10) 0.0631(7) Uani 1 1 d . . . . .
C39 C 0.3514(3) 0.4925(2) 0.47284(11) 0.0779(9) Uani 1 1 d . . . . .
H39 H 0.3476 0.5369 0.4404 0.093 Uiso 1 1 calc R . . . .
C40 C 0.3344(3) 0.3925(2) 0.45889(12) 0.0754(9) Uani 1 1 d . . . . .
C41 C 0.3414(3) 0.3279(2) 0.50766(13) 0.0819(10) Uani 1 1 d . . . . .
H41 H 0.3308 0.2605 0.4992 0.098 Uiso 1 1 calc R . . . .
C42 C 0.3640(3) 0.3606(2) 0.56937(12) 0.0736(8) Uani 1 1 d . . . . .
C43 C 0.3931(3) 0.6378(2) 0.54531(12) 0.0842(10) Uani 1 1 d . . . . .
H43A H 0.3381 0.6677 0.5554 0.126 Uiso 1 1 calc GR . . . .
H43B H 0.4011 0.6684 0.5084 0.126 Uiso 1 1 calc GR . . . .
H43C H 0.4521 0.6471 0.5795 0.126 Uiso 1 1 calc GR . . . .
C44 C 0.3125(3) 0.3530(3) 0.39275(14) 0.1010(13) Uani 1 1 d . . . . .
H44A H 0.3212 0.4052 0.3656 0.151 Uiso 1 1 calc GR . . . .
H44B H 0.2455 0.3295 0.3787 0.151 Uiso 1 1 calc GR . . . .
H44C H 0.3568 0.2994 0.3920 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.3710(3) 0.2848(2) 0.62043(15) 0.1031(14) Uani 1 1 d . . . . .
H45A H 0.4393 0.2698 0.6408 0.155 Uiso 1 1 calc GR . . . .
H45B H 0.3370 0.2253 0.6025 0.155 Uiso 1 1 calc GR . . . .
H45C H 0.3412 0.3113 0.6504 0.155 Uiso 1 1 calc GR . . . .
C46 C 0.78093(16) 0.32365(14) 0.69047(8) 0.0427(4) Uani 1 1 d . . . . .
C47 C 0.84179(19) 0.37724(16) 0.66332(10) 0.0514(5) Uani 1 1 d . . . . .
C48 C 0.8652(2) 0.33716(19) 0.61181(11) 0.0600(6) Uani 1 1 d . . . . .
H48 H 0.9063 0.3728 0.5939 0.072 Uiso 1 1 calc R . . . .
C49 C 0.82901(19) 0.24613(18) 0.58674(10) 0.0532(5) Uani 1 1 d . . . . .
C50 C 0.76673(17) 0.19539(15) 0.61305(9) 0.0482(5) Uani 1 1 d . . . . .
H50 H 0.7401 0.1352 0.5956 0.058 Uiso 1 1 calc R . . . .
C51 C 0.74229(16) 0.23148(14) 0.66520(9) 0.0439(4) Uani 1 1 d . . . . .
C52 C 0.8845(2) 0.47675(19) 0.68857(12) 0.0684(7) Uani 1 1 d . . . . .
H52A H 0.8378 0.5121 0.7042 0.103 Uiso 1 1 calc GR . . . .
H52B H 0.8983 0.5146 0.6557 0.103 Uiso 1 1 calc GR . . . .
H52C H 0.9447 0.4669 0.7218 0.103 Uiso 1 1 calc GR . . . .
C53 C 0.8583(2) 0.2039(2) 0.53212(12) 0.0703(7) Uani 1 1 d . . . . .
H53A H 0.8704 0.1339 0.5383 0.105 Uiso 1 1 calc GR . . . .
H53B H 0.9172 0.2363 0.5292 0.105 Uiso 1 1 calc GR . . . .
H53C H 0.8057 0.2146 0.4942 0.105 Uiso 1 1 calc GR . . . .
C54 C 0.6796(2) 0.16998(17) 0.69454(12) 0.0597(6) Uani 1 1 d . . . . .
H54A H 0.7206 0.1406 0.7324 0.090 Uiso 1 1 calc GR . . . .
H54B H 0.6475 0.1185 0.6661 0.090 Uiso 1 1 calc GR . . . .
H54C H 0.6306 0.2114 0.7039 0.090 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
C1 C2 1.415(3) . ?
C1 C5 1.461(2) 3_767 ?
C1 C32 1.401(3) . ?
C2 C3 1.448(3) . ?
C2 C29 1.428(2) . ?
C3 C4 1.440(2) . ?
C3 C12 1.408(3) . ?
C4 C4 1.449(4) 3_767 ?
C4 C5 1.401(3) . ?
C5 C1 1.461(2) 3_767 ?
C5 C6 1.443(3) . ?
C6 C7 1.423(3) . ?
C6 C11 1.436(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.414(3) . ?
C11 C12 1.434(3) . ?
C12 C13 1.444(2) . ?
C13 C14 1.412(3) . ?
C13 C28 1.459(3) . ?
C14 C15 1.415(3) . ?
C14 C26 1.455(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(3) . ?
C16 C17 1.459(3) . ?
C16 C24 1.447(3) . ?
C17 C18 1.381(3) . ?
C17 C22 1.425(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(4) . ?
C20 C21 1.404(3) . ?
C20 C33 1.534(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(3) . ?
C22 C23 1.456(3) . ?
C23 C24 1.405(3) . ?
C23 C37 1.485(3) . ?
C24 C25 1.409(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(3) . ?
C26 C27 1.452(3) . ?
C27 C28 1.390(2) . ?
C27 C46 1.481(3) . ?
C28 C29 1.448(3) . ?
C29 C30 1.390(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.536(4) . ?
C33 C35 1.506(4) . ?
C33 C36 1.522(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.399(3) . ?
C37 C42 1.410(3) . ?
C38 C39 1.395(3) . ?
C38 C43 1.501(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(4) . ?
C40 C41 1.376(4) . ?
C40 C44 1.516(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(4) . ?
C42 C45 1.512(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.392(3) . ?
C46 C51 1.406(3) . ?
C47 C48 1.398(3) . ?
C47 C52 1.509(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(3) . ?
C49 C50 1.376(3) . ?
C49 C53 1.512(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(3) . ?
C51 C54 1.498(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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 C1 C5 119.27(18) . 3_767 ?
C32 C1 C2 118.27(18) . . ?
C32 C1 C5 122.35(19) . 3_767 ?
C1 C2 C3 120.33(17) . . ?
C1 C2 C29 119.31(18) . . ?
C29 C2 C3 120.13(18) . . ?
C4 C3 C2 118.81(18) . . ?
C12 C3 C2 121.06(16) . . ?
C12 C3 C4 120.05(18) . . ?
C3 C4 C4 119.4(2) . 3_767 ?
C5 C4 C3 119.78(18) . . ?
C5 C4 C4 120.7(2) . 3_767 ?
C4 C5 C1 118.94(18) . 3_767 ?
C4 C5 C6 118.77(16) . . ?
C6 C5 C1 122.28(18) . 3_767 ?
C7 C6 C5 123.13(17) . . ?
C7 C6 C11 117.58(18) . . ?
C11 C6 C5 119.12(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.71(18) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.10(18) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 118.39(18) . . ?
C10 C11 C12 122.01(17) . . ?
C12 C11 C6 119.33(18) . . ?
C3 C12 C11 118.72(16) . . ?
C3 C12 C13 117.42(18) . . ?
C11 C12 C13 123.75(18) . . ?
C12 C13 C28 118.64(18) . . ?
C14 C13 C12 132.61(19) . . ?
C14 C13 C28 108.61(16) . . ?
C13 C14 C15 133.82(17) . . ?
C13 C14 C26 106.22(18) . . ?
C15 C14 C26 119.36(17) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.49(18) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C17 131.50(19) . . ?
C15 C16 C24 121.6(2) . . ?
C24 C16 C17 106.88(18) . . ?
C18 C17 C16 132.3(2) . . ?
C18 C17 C22 120.1(2) . . ?
C22 C17 C16 107.58(19) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 123.1(2) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C33 119.6(2) . . ?
C21 C20 C19 117.3(2) . . ?
C21 C20 C33 123.1(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C23 108.48(19) . . ?
C21 C22 C17 119.6(2) . . ?
C21 C22 C23 131.9(2) . . ?
C22 C23 C37 128.1(2) . . ?
C24 C23 C22 107.65(18) . . ?
C24 C23 C37 124.2(2) . . ?
C23 C24 C16 109.39(19) . . ?
C23 C24 C25 130.31(19) . . ?
C25 C24 C16 120.28(18) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.05(18) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C14 122.0(2) . . ?
C25 C26 C27 128.88(18) . . ?
C27 C26 C14 108.86(17) . . ?
C26 C27 C46 122.58(17) . . ?
C28 C27 C26 107.10(17) . . ?
C28 C27 C46 130.2(2) . . ?
C27 C28 C13 108.98(18) . . ?
C27 C28 C29 130.0(2) . . ?
C29 C28 C13 120.52(16) . . ?
C2 C29 C28 116.78(18) . . ?
C30 C29 C2 119.50(19) . . ?
C30 C29 C28 123.63(18) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.31(19) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C1 C32 H32 119.4 . . ?
C31 C32 C1 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C20 C33 C34 111.6(2) . . ?
C35 C33 C20 110.8(3) . . ?
C35 C33 C34 106.4(3) . . ?
C35 C33 C36 109.8(3) . . ?
C36 C33 C20 108.8(2) . . ?
C36 C33 C34 109.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C23 121.3(2) . . ?
C38 C37 C42 118.8(2) . . ?
C42 C37 C23 119.7(2) . . ?
C37 C38 C43 121.6(2) . . ?
C39 C38 C37 119.2(2) . . ?
C39 C38 C43 119.2(2) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C44 122.2(3) . . ?
C41 C40 C39 117.9(2) . . ?
C41 C40 C44 119.9(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C45 121.5(2) . . ?
C41 C42 C37 119.8(2) . . ?
C41 C42 C45 118.7(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C27 120.52(18) . . ?
C47 C46 C51 119.94(19) . . ?
C51 C46 C27 119.53(19) . . ?
C46 C47 C48 119.1(2) . . ?
C46 C47 C52 121.8(2) . . ?
C48 C47 C52 119.0(2) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(2) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C53 120.3(2) . . ?
C50 C49 C48 118.3(2) . . ?
C50 C49 C53 121.4(2) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 122.09(19) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C54 121.46(19) . . ?
C50 C51 C46 118.7(2) . . ?
C50 C51 C54 119.81(19) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C12 -178.48(17) . . . . ?
C1 C2 C29 C28 -166.96(17) . . . . ?
C1 C2 C29 C30 9.7(3) . . . . ?
C1 C5 C6 C7 -22.1(3) 3_767 . . . ?
C1 C5 C6 C11 162.84(17) 3_767 . . . ?
C2 C1 C32 C31 4.3(3) . . . . ?
C2 C3 C4 C4 9.5(3) . . . 3_767 ?
C2 C3 C4 C5 -173.84(17) . . . . ?
C2 C3 C12 C11 159.11(17) . . . . ?
C2 C3 C12 C13 -17.1(3) . . . . ?
C2 C29 C30 C31 -2.8(3) . . . . ?
C3 C2 C29 C28 18.5(3) . . . . ?
C3 C2 C29 C30 -164.85(18) . . . . ?
C3 C4 C5 C1 -166.19(17) . . . 3_767 ?
C3 C4 C5 C6 15.1(3) . . . . ?
C3 C12 C13 C14 -152.2(2) . . . . ?
C3 C12 C13 C28 23.0(3) . . . . ?
C4 C3 C12 C11 -17.7(3) . . . . ?
C4 C3 C12 C13 166.10(16) . . . . ?
C4 C4 C5 C1 10.4(3) 3_767 . . 3_767 ?
C4 C4 C5 C6 -168.3(2) 3_767 . . . ?
C4 C5 C6 C7 156.58(19) . . . . ?
C4 C5 C6 C11 -18.5(3) . . . . ?
C5 C1 C2 C3 -12.1(3) 3_767 . . . ?
C5 C1 C2 C29 173.34(17) 3_767 . . . ?
C5 C1 C32 C31 -179.45(19) 3_767 . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C5 C6 C11 C10 178.01(17) . . . . ?
C5 C6 C11 C12 3.9(3) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C6 C11 C12 C3 14.0(3) . . . . ?
C6 C11 C12 C13 -169.98(17) . . . . ?
C7 C6 C11 C10 2.7(3) . . . . ?
C7 C6 C11 C12 -171.45(18) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C9 C10 C11 -3.2(3) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C9 C10 C11 C12 174.9(2) . . . . ?
C10 C11 C12 C3 -159.85(18) . . . . ?
C10 C11 C12 C13 16.1(3) . . . . ?
C11 C6 C7 C8 -4.2(3) . . . . ?
C11 C12 C13 C14 31.8(3) . . . . ?
C11 C12 C13 C28 -152.99(18) . . . . ?
C12 C3 C4 C4 -173.6(2) . . . 3_767 ?
C12 C3 C4 C5 3.0(3) . . . . ?
C12 C13 C14 C15 9.1(4) . . . . ?
C12 C13 C14 C26 179.8(2) . . . . ?
C12 C13 C28 C27 178.67(17) . . . . ?
C12 C13 C28 C29 -8.5(3) . . . . ?
C13 C14 C15 C16 173.0(2) . . . . ?
C13 C14 C26 C25 -176.74(19) . . . . ?
C13 C14 C26 C27 -2.0(2) . . . . ?
C13 C28 C29 C2 -12.2(3) . . . . ?
C13 C28 C29 C30 171.32(19) . . . . ?
C14 C13 C28 C27 -5.1(2) . . . . ?
C14 C13 C28 C29 167.77(17) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C14 C15 C16 C24 0.4(3) . . . . ?
C14 C26 C27 C28 -1.1(2) . . . . ?
C14 C26 C27 C46 -176.84(17) . . . . ?
C15 C14 C26 C25 -4.4(3) . . . . ?
C15 C14 C26 C27 170.30(17) . . . . ?
C15 C16 C17 C18 2.5(4) . . . . ?
C15 C16 C17 C22 -178.0(2) . . . . ?
C15 C16 C24 C23 178.0(2) . . . . ?
C15 C16 C24 C25 -3.1(3) . . . . ?
C16 C17 C18 C19 -179.6(2) . . . . ?
C16 C17 C22 C21 178.9(2) . . . . ?
C16 C17 C22 C23 -0.9(2) . . . . ?
C16 C24 C25 C26 2.0(3) . . . . ?
C17 C16 C24 C23 -1.4(2) . . . . ?
C17 C16 C24 C25 177.37(19) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C22 C23 C24 0.0(3) . . . . ?
C17 C22 C23 C37 179.0(2) . . . . ?
C18 C17 C22 C21 -1.5(3) . . . . ?
C18 C17 C22 C23 178.6(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C18 C19 C20 C33 -177.9(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C20 C33 C34 -169.0(3) . . . . ?
C19 C20 C33 C35 -50.7(4) . . . . ?
C19 C20 C33 C36 70.1(4) . . . . ?
C20 C21 C22 C17 1.0(4) . . . . ?
C20 C21 C22 C23 -179.2(2) . . . . ?
C21 C20 C33 C34 14.1(4) . . . . ?
C21 C20 C33 C35 132.4(3) . . . . ?
C21 C20 C33 C36 -106.8(4) . . . . ?
C21 C22 C23 C24 -179.8(2) . . . . ?
C21 C22 C23 C37 -0.8(4) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
C22 C23 C24 C16 0.9(2) . . . . ?
C22 C23 C24 C25 -177.8(2) . . . . ?
C22 C23 C37 C38 71.6(4) . . . . ?
C22 C23 C37 C42 -113.9(3) . . . . ?
C23 C24 C25 C26 -179.5(2) . . . . ?
C23 C37 C38 C39 177.1(3) . . . . ?
C23 C37 C38 C43 -2.9(4) . . . . ?
C23 C37 C42 C41 -177.2(3) . . . . ?
C23 C37 C42 C45 3.5(5) . . . . ?
C24 C16 C17 C18 -178.0(2) . . . . ?
C24 C16 C17 C22 1.4(2) . . . . ?
C24 C23 C37 C38 -109.5(3) . . . . ?
C24 C23 C37 C42 65.0(4) . . . . ?
C24 C25 C26 C14 1.7(3) . . . . ?
C24 C25 C26 C27 -171.90(19) . . . . ?
C25 C26 C27 C28 173.2(2) . . . . ?
C25 C26 C27 C46 -2.6(3) . . . . ?
C26 C14 C15 C16 3.2(3) . . . . ?
C26 C27 C28 C13 3.7(2) . . . . ?
C26 C27 C28 C29 -168.26(19) . . . . ?
C26 C27 C46 C47 104.5(2) . . . . ?
C26 C27 C46 C51 -74.1(3) . . . . ?
C27 C28 C29 C2 158.95(19) . . . . ?
C27 C28 C29 C30 -17.5(3) . . . . ?
C27 C46 C47 C48 -179.9(2) . . . . ?
C27 C46 C47 C52 1.1(3) . . . . ?
C27 C46 C51 C50 178.94(19) . . . . ?
C27 C46 C51 C54 -3.7(3) . . . . ?
C28 C13 C14 C15 -166.5(2) . . . . ?
C28 C13 C14 C26 4.2(2) . . . . ?
C28 C27 C46 C47 -70.2(3) . . . . ?
C28 C27 C46 C51 111.2(3) . . . . ?
C28 C29 C30 C31 173.6(2) . . . . ?
C29 C2 C3 C4 172.82(16) . . . . ?
C29 C2 C3 C12 -4.0(3) . . . . ?
C29 C30 C31 C32 -3.3(3) . . . . ?
C30 C31 C32 C1 2.6(3) . . . . ?
C32 C1 C2 C3 164.24(17) . . . . ?
C32 C1 C2 C29 -10.3(3) . . . . ?
C33 C20 C21 C22 177.1(2) . . . . ?
C37 C23 C24 C16 -178.2(2) . . . . ?
C37 C23 C24 C25 3.2(4) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C37 C42 C41 -2.6(5) . . . . ?
C38 C37 C42 C45 178.1(3) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C38 C39 C40 C44 -178.4(3) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C40 C41 C42 C37 1.1(6) . . . . ?
C40 C41 C42 C45 -179.6(4) . . . . ?
C42 C37 C38 C39 2.5(4) . . . . ?
C42 C37 C38 C43 -177.5(3) . . . . ?
C43 C38 C39 C40 179.1(3) . . . . ?
C44 C40 C41 C42 178.3(4) . . . . ?
C46 C27 C28 C13 179.01(19) . . . . ?
C46 C27 C28 C29 7.1(3) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C47 C46 C51 C50 0.3(3) . . . . ?
C47 C46 C51 C54 177.7(2) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C47 C48 C49 C53 -178.3(3) . . . . ?
C48 C49 C50 C51 -2.3(4) . . . . ?
C49 C50 C51 C46 1.5(3) . . . . ?
C49 C50 C51 C54 -175.9(2) . . . . ?
C51 C46 C47 C48 -1.3(3) . . . . ?
C51 C46 C47 C52 179.7(2) . . . . ?
C52 C47 C48 C49 179.6(3) . . . . ?
C53 C49 C50 C51 177.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 3.717
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/ ether acetate'
_chemical_properties_physical    
Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_545
_database_code_depnum_ccdc_archive 'CCDC 1870938'
loop_
_audit_author_name
_audit_author_address
'Ji Ma' 'TU Dresden'
_audit_update_record             
;
2018-10-01 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            9
_chemical_name_systematic        M4A-008
_chemical_formula_moiety         '2(C54 H45)'
_chemical_formula_sum            'C108 H90'
_chemical_formula_weight         1387.79
_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                   31.3411(8)
_cell_length_b                   28.1487(6)
_cell_length_c                   24.3410(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.002(3)
_cell_angle_gamma                90
_cell_volume                     20535.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10042
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      56.4130
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51204
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -39.00   1.00   25.00    --  -88.04 109.00  23.00   47
  2  ω    -90.00 -18.00   1.00   25.00    --  -88.04 125.00  60.00   72
  3  ω      3.00  28.00   1.00    5.00    --    0.00  57.00 120.00   25
  4  ω     48.00  73.00   1.00    5.00    --    0.00  57.00 120.00   25
  5  ω    102.00 142.00   1.00   25.00    --   88.04 109.00  23.00   40
  6  ω     96.00 151.00   1.00   25.00    --   88.04 125.00-150.00   55
  7  ω     33.00  76.00   1.00   25.00    --   88.04 -57.00 -60.00   43
  8  ω     56.00  97.00   1.00   25.00    --   88.04-109.00 -72.00   41
  9  ω     30.00 112.00   1.00   25.00    --   88.04 -77.00 -90.00   82
 10  ω    -23.00  26.00   1.00    5.00    --    0.00  77.00-180.00   49
 11  ω    -74.00  15.00   1.00    5.00    --    0.00 -19.00 -30.00   89
 12  ω   -134.00 -84.00   1.00   25.00    --  -88.04-109.00 -72.00   50
 13  ω   -161.00 -74.00   1.00   25.00    --  -88.04 -37.00 -60.00   87
 14  ω   -162.00 -79.00   1.00   25.00    --  -88.04 -37.00 -30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158347000
_diffrn_orient_matrix_UB_12      -0.0486983000
_diffrn_orient_matrix_UB_13      0.0272386000
_diffrn_orient_matrix_UB_21      0.0452398000
_diffrn_orient_matrix_UB_22      0.0218844000
_diffrn_orient_matrix_UB_23      0.0332732000
_diffrn_orient_matrix_UB_31      -0.0186202000
_diffrn_orient_matrix_UB_32      0.0119340000
_diffrn_orient_matrix_UB_33      0.0503436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8826
_reflns_number_total             16287
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         16287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1246
_refine_ls_restrained_S_all      0.855
_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)+(0.1090P)²+103.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3349
_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(C01R) = Uanis(C02I)
Uanis(C3) = Uanis(C01Z)
Uanis(C02A) = Uanis(C02L)
Uanis(C02K) = Uanis(C1AA)
Uanis(C032) = Uanis(C02K) = Uanis(C031) = Uanis(C02W)
Uanis(C02Q) = Uanis(C02N) = Uanis(C01Z) = Uanis(C02Y)
Uanis(C01V) = Uanis(C01W) = Uanis(C026) = Uanis(C028) = Uanis(C02H) =
Uanis(C027)
Uanis(C02E) = Uanis(C024) = Uanis(C020) = Uanis(C022) = Uanis(C01O) =
Uanis(C01E) = Uanis(C01U) = Uanis(C02V) = Uanis(C02G)
Uanis(C1AA) = Uanis(C4) = Uanis(C0AA)
Uanis(C02Z) = Uanis(C02X) = Uanis(C02O) = Uanis(C02B) = Uanis(C02P) =
Uanis(C02U)
Uanis(C02S) = Uanis(C02T) = Uanis(C030)
Uanis(C3) = Uanis(C1) = Uanis(C6)
3. Others
 Fixed Sof: C02N(0.5) H02G(0.5) H02H(0.5) H02I(0.5) C02Q(0.5) H02J(0.5)
 H02K(0.5) H02L(0.5) C02W(0.5) H4AA(0.5) HI(0.5) HJ(0.5) C02Y(0.5) H02S(0.5)
 H02T(0.5) H02V(0.5) C031(0.5) H03D(0.5) H03E(0.5) H03F(0.5) C032(0.5)
 H03G(0.5) H03H(0.5) H03I(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C0AA(0.5)
 H0AB(0.5) H0AC(0.5) H0AD(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C1AA(0.5)
 H1AB(0.5) H1AC(0.5) H1AD(0.5)
4.a Ternary CH refined with riding coordinates:
 C00B(H00B), C01K(H01K), C01Q(H01Q), C01R(H01R)
4.b Me refined with riding coordinates:
 C02C(H02W,H02Y,H), C02S(H02M,H02N,H02O), C02V(H3AA,HG,HH), C1(H1A,H1B,H1C)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01H), C01D(H01D), C01F(H01F), C01G(H01G),
 C01H(H01I), C01P(H01P), C01S(H01S), C01X(H01X), C01Y(H01Y), C020(H020),
 C022(H022), C026(H026), C027(H027), C029(H029), C02H(H02), C02L(H1AA),
 C02U(H02U), C02X(H02X)
4.d Idealised Me refined as rotating group:
 C01M(H01B,H01C,H01E), C01U(H01J,H01L,H01M), C021(H02A,H02B,H02C), C02D(H02D,
 H02E,H02F), C02G(H02Z,HA,HB), C02J(H0AA,HC,HD), C02M(H2AA,HE,HF), C02N(H02G,
 H02H,H02I), C02Q(H02J,H02K,H02L), C02T(H02P,H02Q,H02R), C02W(H4AA,HI,HJ),
 C02Y(H02S,H02T,H02V), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F), C032(H03G,
 H03H,H03I), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C0AA(H0AB,H0AC,H0AD), C4(H4A,H4B,
 H4C), C1AA(H1AB,H1AC,H1AD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.47135(17) 0.59329(18) 0.3089(2) 0.0809(14) Uani 1 1 d . . . . .
C002 C 0.47008(18) 0.51164(18) 0.5551(2) 0.0820(15) Uani 1 1 d . . . . .
C003 C 0.46367(18) 0.6821(2) 0.4935(3) 0.0900(16) Uani 1 1 d . . . . .
C004 C 0.52305(18) 0.59051(18) 0.2479(3) 0.0820(14) Uani 1 1 d . . . . .
C005 C 0.50803(18) 0.52033(18) 0.6053(2) 0.0825(15) Uani 1 1 d . . . . .
C006 C 0.42471(19) 0.52080(19) 0.5546(3) 0.0872(15) Uani 1 1 d . . . . .
C007 C 0.42810(17) 0.59024(19) 0.3151(2) 0.0849(15) Uani 1 1 d . . . . .
C008 C 0.55367(18) 0.59890(19) 0.3515(3) 0.0837(15) Uani 1 1 d . . . . .
C009 C 0.44158(17) 0.48290(18) 0.4561(2) 0.0804(14) Uani 1 1 d . . . . .
C00A C 0.55879(18) 0.58651(19) 0.2957(2) 0.0812(14) Uani 1 1 d . . . . .
C00B C 0.44564(17) 0.63458(19) 0.4664(2) 0.0842(15) Uani 1 1 d . . . . .
H00B H 0.4547 0.6096 0.4967 0.101 Uiso 1 1 calc R . . . .
C00C C 0.39541(17) 0.63360(18) 0.4426(2) 0.0833(15) Uani 1 1 d . . . . .
C00D C 0.42273(18) 0.60658(19) 0.3690(3) 0.0850(15) Uani 1 1 d . . . . .
C00E C 0.55076(17) 0.52863(18) 0.5978(2) 0.0802(14) Uani 1 1 d . . . . .
C00F C 0.50904(18) 0.60235(19) 0.3570(3) 0.0860(15) Uani 1 1 d . . . . .
C00G C 0.39816(18) 0.47858(19) 0.4618(2) 0.0839(15) Uani 1 1 d . . . . .
C00H C 0.47767(17) 0.49931(18) 0.5030(2) 0.0809(14) Uani 1 1 d . . . . .
C00I C 0.50370(18) 0.61433(18) 0.4115(3) 0.0836(15) Uani 1 1 d . . . . .
C00J C 0.31974(19) 0.6476(2) 0.4400(3) 0.0929(17) Uani 1 1 d . . . . .
C00K C 0.39983(17) 0.5683(2) 0.2122(3) 0.0857(15) Uani 1 1 d . . . . .
C00L C 0.38868(18) 0.50433(19) 0.5076(3) 0.0864(15) Uani 1 1 d . . . . .
C00M C 0.45779(19) 0.7243(2) 0.4613(3) 0.0981(18) Uani 1 1 d . . . . .
C00N C 0.39463(17) 0.56952(19) 0.2686(3) 0.0854(15) Uani 1 1 d . . . . .
C00O C 0.2797(2) 0.6603(2) 0.4570(3) 0.0955(17) Uani 1 1 d . . . . .
C00P C 0.38165(18) 0.61917(19) 0.3851(3) 0.0870(16) Uani 1 1 d . . . . .
C00Q C 0.36585(18) 0.4521(2) 0.4191(2) 0.0874(15) Uani 1 1 d . . . . .
C00R C 0.36485(18) 0.64760(19) 0.4713(2) 0.0866(15) Uani 1 1 d . . . . .
H00R H 0.3744 0.6568 0.5105 0.104 Uiso 1 1 calc R . . . .
C00S C 0.45932(19) 0.61804(19) 0.4148(2) 0.0843(15) Uani 1 1 d . . . . .
C00T C 0.32470(18) 0.4278(2) 0.4198(3) 0.0939(16) Uani 1 1 d . . . . .
C00U C 0.4850(2) 0.6848(2) 0.5521(3) 0.0992(18) Uani 1 1 d . . . . .
C00V C 0.54131(18) 0.62379(19) 0.4579(2) 0.0861(15) Uani 1 1 d . . . . .
H00V H 0.5378 0.6308 0.4946 0.103 Uiso 1 1 calc R . . . .
C00W C 0.30627(18) 0.6370(2) 0.3815(3) 0.0956(17) Uani 1 1 d . . . . .
C00X C 0.3707(2) 0.5632(2) 0.5908(3) 0.105(2) Uani 1 1 d . . . . .
H00X H 0.3645 0.5831 0.6190 0.126 Uiso 1 1 calc R . . . .
C00Y C 0.5054(2) 0.51976(19) 0.6614(3) 0.0911(16) Uani 1 1 d . . . . .
H00Y H 0.4786 0.5094 0.6683 0.109 Uiso 1 1 calc R . . . .
C00Z C 0.36888(17) 0.5435(2) 0.1689(3) 0.0942(17) Uani 1 1 d . . . . .
H00Z H 0.3730 0.5417 0.1318 0.113 Uiso 1 1 calc R . . . .
C010 C 0.41349(19) 0.55078(19) 0.5962(3) 0.0937(17) Uani 1 1 d . . . . .
H010 H 0.4366 0.5621 0.6282 0.112 Uiso 1 1 calc R . . . .
C011 C 0.3360(2) 0.5477(2) 0.5450(3) 0.1040(19) Uani 1 1 d . . . . .
H011 H 0.3061 0.5566 0.5420 0.125 Uiso 1 1 calc R . . . .
C012 C 0.2431(2) 0.6570(2) 0.4096(3) 0.1022(19) Uani 1 1 d . . . . .
C013 C 0.33287(19) 0.5219(2) 0.1783(3) 0.1056(19) Uani 1 1 d . . . . .
H013 H 0.3123 0.5050 0.1482 0.127 Uiso 1 1 calc R . . . .
C014 C 0.34494(19) 0.5193(2) 0.5039(3) 0.0985(17) Uani 1 1 d . . . . .
H014 H 0.3210 0.5094 0.4720 0.118 Uiso 1 1 calc R . . . .
C015 C 0.5408(2) 0.5339(2) 0.7073(3) 0.0935(17) Uani 1 1 d . . . . .
H015 H 0.5380 0.5329 0.7451 0.112 Uiso 1 1 calc R . . . .
C016 C 0.58585(19) 0.5456(2) 0.6437(3) 0.0913(16) Uani 1 1 d . . . . .
C017 C 0.35692(19) 0.5470(2) 0.2770(3) 0.0982(18) Uani 1 1 d . . . . .
H017 H 0.3527 0.5471 0.3141 0.118 Uiso 1 1 calc R . . . .
C018 C 0.33662(18) 0.6228(2) 0.3531(3) 0.0946(17) Uani 1 1 d . . . . .
H018 H 0.3272 0.6159 0.3131 0.113 Uiso 1 1 calc R . . . .
C019 C 0.58327(19) 0.6231(2) 0.4510(3) 0.0942(16) Uani 1 1 d . . . . .
H019 H 0.6084 0.6311 0.4823 0.113 Uiso 1 1 calc R . . . .
C01A C 0.3262(2) 0.5248(2) 0.2327(3) 0.1074(19) Uani 1 1 d . . . . .
H01A H 0.3002 0.5113 0.2388 0.129 Uiso 1 1 calc R . . . .
C01B C 0.5799(2) 0.5493(2) 0.6987(3) 0.0957(17) Uani 1 1 d . . . . .
H01H H 0.6028 0.5623 0.7297 0.115 Uiso 1 1 calc R . . . .
C01C C 0.37430(19) 0.4407(2) 0.3677(2) 0.0925(16) Uani 1 1 d . . . . .
C01D C 0.58930(19) 0.6107(2) 0.3982(3) 0.0929(16) Uani 1 1 d . . . . .
H01D H 0.6186 0.6103 0.3944 0.111 Uiso 1 1 calc R . . . .
C01E C 0.3469(3) 0.3672(4) 0.3024(4) 0.1548(13) Uani 1 1 d . . . . .
C01F C 0.4991(2) 0.7285(3) 0.5768(3) 0.118(2) Uani 1 1 d . . . . .
H01F H 0.5134 0.7296 0.6170 0.142 Uiso 1 1 calc R . . . .
C01G C 0.4731(2) 0.7670(3) 0.4904(4) 0.118(2) Uani 1 1 d . . . . .
H01G H 0.4686 0.7956 0.4687 0.142 Uiso 1 1 calc R . . . .
C01H C 0.30519(18) 0.4216(2) 0.4649(3) 0.0979(17) Uani 1 1 d . . . . .
H01I H 0.3184 0.4348 0.5019 0.117 Uiso 1 1 calc R . . . .
C01I C 0.4936(3) 0.7698(3) 0.5472(5) 0.120(2) Uani 1 1 d . . . . .
C01J C 0.3055(2) 0.4063(2) 0.3665(3) 0.1018(18) Uani 1 1 d . . . . .
C01K C 0.3354(2) 0.4122(2) 0.3278(3) 0.1065(19) Uani 1 1 d . . . . .
H01K H 0.3197 0.4335 0.2953 0.128 Uiso 1 1 calc R . . . .
C01L C 0.2655(2) 0.3954(2) 0.4527(3) 0.1025(18) Uani 1 1 d . . . . .
C01M C 0.4344(2) 0.7251(2) 0.3978(3) 0.119(2) Uani 1 1 d . . . . .
H01B H 0.4502 0.7043 0.3779 0.179 Uiso 1 1 calc GR . . . .
H01C H 0.4341 0.7576 0.3834 0.179 Uiso 1 1 calc GR . . . .
H01E H 0.4037 0.7138 0.3907 0.179 Uiso 1 1 calc GR . . . .
C01N C 0.1956(3) 0.6796(3) 0.4664(4) 0.119(2) Uani 1 1 d . . . . .
C01O C 0.3718(3) 0.3314(4) 0.3361(4) 0.1548(13) Uani 1 1 d . . . . .
C01P C 0.2748(2) 0.6724(2) 0.5092(3) 0.111(2) Uani 1 1 d . . . . .
H01P H 0.2999 0.6741 0.5425 0.133 Uiso 1 1 calc R . . . .
C01Q C 0.2558(2) 0.6414(3) 0.3558(3) 0.115(2) Uani 1 1 d . . . . .
H01Q H 0.2449 0.6079 0.3490 0.138 Uiso 1 1 calc R . . . .
C01R C 0.2382(2) 0.3850(3) 0.4936(3) 0.1244(17) Uani 1 1 d . . . . .
H01R H 0.2261 0.4157 0.5033 0.149 Uiso 1 1 calc R . . . .
C01S C 0.2312(2) 0.6823(3) 0.5124(3) 0.117(2) Uani 1 1 d . . . . .
H01S H 0.2273 0.6911 0.5483 0.141 Uiso 1 1 calc R . . . .
C01T C 0.2454(2) 0.3771(2) 0.3979(3) 0.109(2) Uani 1 1 d . . . . .
C01U C 0.3888(3) 0.3349(3) 0.3998(3) 0.1548(13) Uani 1 1 d . . . . .
H01J H 0.4092 0.3620 0.4105 0.232 Uiso 1 1 calc GR . . . .
H01L H 0.4047 0.3056 0.4153 0.232 Uiso 1 1 calc GR . . . .
H01M H 0.3637 0.3393 0.4156 0.232 Uiso 1 1 calc GR . . . .
C01V C 0.2036(2) 0.3537(3) 0.3986(4) 0.1378(12) Uani 1 1 d . . . . .
C01W C 0.2001(2) 0.3574(3) 0.4544(4) 0.1378(12) Uani 1 1 d . . . . .
C01X C 0.2005(2) 0.6671(3) 0.4136(3) 0.123(2) Uani 1 1 d . . . . .
H01X H 0.1753 0.6654 0.3805 0.148 Uiso 1 1 calc R . . . .
C01Y C 0.2663(2) 0.3813(3) 0.3551(3) 0.116(2) Uani 1 1 d . . . . .
H01Y H 0.2536 0.3672 0.3185 0.139 Uiso 1 1 calc R . . . .
C01Z C 0.1480(3) 0.6903(4) 0.4699(4) 0.163(3) Uani 1 1 d . . . . .
C020 C 0.3395(3) 0.3153(4) 0.2195(4) 0.1548(13) Uani 1 1 d . . . . .
H020 H 0.3285 0.3103 0.1792 0.186 Uiso 1 1 calc R . . . .
C021 C 0.4920(3) 0.6417(3) 0.5894(3) 0.131(2) Uani 1 1 d . . . . .
H02A H 0.4632 0.6266 0.5862 0.196 Uiso 1 1 calc GR . . . .
H02B H 0.5063 0.6508 0.6294 0.196 Uiso 1 1 calc GR . . . .
H02C H 0.5113 0.6192 0.5770 0.196 Uiso 1 1 calc GR . . . .
C022 C 0.3819(3) 0.2872(3) 0.3136(4) 0.1548(13) Uani 1 1 d . . . . .
H022 H 0.3996 0.2637 0.3380 0.186 Uiso 1 1 calc R . . . .
C024 C 0.3305(3) 0.3563(4) 0.2423(4) 0.1548(13) Uani 1 1 d . . . . .
C025 C 0.2634(3) 0.3829(4) 0.6041(4) 0.143(3) Uani 1 1 d . . . . .
C026 C 0.1629(2) 0.3386(3) 0.4682(4) 0.1378(12) Uani 1 1 d . . . . .
H026 H 0.1609 0.3405 0.5064 0.165 Uiso 1 1 calc R . . . .
C027 C 0.1708(2) 0.3310(3) 0.3556(4) 0.1378(12) Uani 1 1 d . . . . .
H027 H 0.1737 0.3269 0.3181 0.165 Uiso 1 1 calc R . . . .
C028 C 0.1289(2) 0.3174(3) 0.4252(4) 0.1378(12) Uani 1 1 d . . . . .
C029 C 0.3163(3) 0.3015(3) 0.6069(5) 0.147(3) Uani 1 1 d . . . . .
H029 H 0.3337 0.2738 0.6078 0.176 Uiso 1 1 calc R . . . .
C02A C 0.3166(4) 0.3226(4) 0.6584(5) 0.168(3) Uani 1 1 d . . . . .
C02B C 0.2399(4) 0.6629(6) 0.3039(6) 0.209(2) Uani 1 1 d . . . . .
C02C C 0.2346(3) 0.4258(4) 0.6009(4) 0.195(5) Uani 1 1 d . . . . .
H02W H 0.2197 0.4336 0.5606 0.292 Uiso 1 1 calc R . . . .
H02Y H 0.2120 0.4192 0.6206 0.292 Uiso 1 1 calc R . . . .
H H 0.2530 0.4527 0.6195 0.292 Uiso 1 1 calc R . . . .
C02D C 0.5097(3) 0.8171(3) 0.5748(4) 0.169(4) Uani 1 1 d . . . . .
H02D H 0.4907 0.8272 0.5982 0.254 Uiso 1 1 calc GR . . . .
H02E H 0.5084 0.8408 0.5448 0.254 Uiso 1 1 calc GR . . . .
H02F H 0.5406 0.8139 0.5992 0.254 Uiso 1 1 calc GR . . . .
C02E C 0.3649(3) 0.2798(4) 0.2548(4) 0.1548(13) Uani 1 1 d . . . . .
C02F C 0.2916(3) 0.3191(3) 0.5542(5) 0.137(3) Uani 1 1 d . . . . .
C02G C 0.3015(3) 0.3926(3) 0.2065(4) 0.1548(13) Uani 1 1 d . . . . .
H02Z H 0.2808 0.4048 0.2266 0.232 Uiso 1 1 calc GR . . . .
HA H 0.2845 0.3784 0.1699 0.232 Uiso 1 1 calc GR . . . .
HB H 0.3198 0.4187 0.1993 0.232 Uiso 1 1 calc GR . . . .
C02H C 0.1326(2) 0.3139(3) 0.3701(4) 0.1378(12) Uani 1 1 d . . . . .
H02 H 0.1089 0.2997 0.3411 0.165 Uiso 1 1 calc R . . . .
C02I C 0.2641(2) 0.3610(3) 0.5497(4) 0.1244(17) Uani 1 1 d . . . . .
C02J C 0.3459(4) 0.3046(4) 0.7162(5) 0.199(4) Uani 1 1 d . . . . .
H0AA H 0.3545 0.2716 0.7122 0.299 Uiso 1 1 calc GR . . . .
HC H 0.3293 0.3063 0.7446 0.299 Uiso 1 1 calc GR . . . .
HD H 0.3728 0.3243 0.7289 0.299 Uiso 1 1 calc GR . . . .
C02K C 0.0867(3) 0.2975(4) 0.4381(6) 0.187(4) Uani 1 1 d . . . . .
C02L C 0.2890(3) 0.3620(4) 0.6535(5) 0.168(3) Uani 1 1 d . . . . .
H1AA H 0.2878 0.3761 0.6885 0.201 Uiso 1 1 calc R . . . .
C02M C 0.2919(3) 0.2930(3) 0.4993(4) 0.163(3) Uani 1 1 d . . . . .
H2AA H 0.3191 0.3011 0.4893 0.245 Uiso 1 1 calc GR . . . .
HE H 0.2657 0.3024 0.4679 0.245 Uiso 1 1 calc GR . . . .
HF H 0.2911 0.2586 0.5055 0.245 Uiso 1 1 calc GR . . . .
C02N C 0.1288(7) 0.7346(8) 0.4225(9) 0.163(3) Uani 0.5 1 d . . P A 1
H02G H 0.1051 0.7518 0.4329 0.244 Uiso 0.5 1 calc GR . P A 1
H02H H 0.1169 0.7213 0.3838 0.244 Uiso 0.5 1 calc GR . P A 1
H02I H 0.1533 0.7565 0.4232 0.244 Uiso 0.5 1 calc GR . P A 1
C02O C 0.2117(4) 0.6429(6) 0.2495(6) 0.209(2) Uani 1 1 d . . . . .
C02P C 0.2491(4) 0.7129(6) 0.2963(6) 0.209(2) Uani 1 1 d . . . . .
C02Q C 0.1257(5) 0.6453(7) 0.4774(9) 0.163(3) Uani 0.5 1 d . . P A 1
H02J H 0.1031 0.6519 0.4970 0.244 Uiso 0.5 1 calc GR . P A 1
H02K H 0.1479 0.6232 0.5006 0.244 Uiso 0.5 1 calc GR . P A 1
H02L H 0.1114 0.6312 0.4398 0.244 Uiso 0.5 1 calc GR . P A 1
C02S C 0.2045(4) 0.5891(5) 0.2526(5) 0.233(3) Uani 1 1 d . . . . .
H02M H 0.2125 0.5791 0.2929 0.350 Uiso 1 1 calc R . . . .
H02N H 0.1730 0.5816 0.2338 0.350 Uiso 1 1 calc R . . . .
H02O H 0.2233 0.5724 0.2331 0.350 Uiso 1 1 calc R . . . .
C02T C 0.2770(4) 0.7449(5) 0.3475(5) 0.233(3) Uani 1 1 d . . . . .
H02P H 0.2627 0.7452 0.3782 0.350 Uiso 1 1 calc GR . . . .
H02Q H 0.2785 0.7774 0.3336 0.350 Uiso 1 1 calc GR . . . .
H02R H 0.3073 0.7321 0.3623 0.350 Uiso 1 1 calc GR . . . .
C02U C 0.2389(4) 0.7378(5) 0.2430(5) 0.209(2) Uani 1 1 d . . . . .
H02U H 0.2487 0.7697 0.2418 0.251 Uiso 1 1 calc R . . . .
C02V C 0.3750(3) 0.2326(3) 0.2300(4) 0.1548(13) Uani 1 1 d . . . . .
H3AA H 0.3610 0.2323 0.1884 0.232 Uiso 1 1 calc R . . . .
HG H 0.4073 0.2288 0.2382 0.232 Uiso 1 1 calc R . . . .
HH H 0.3630 0.2063 0.2476 0.232 Uiso 1 1 calc R . . . .
C02W C 0.0956(7) 0.2957(8) 0.5072(11) 0.187(4) Uani 0.5 1 d . . P B 1
H4AA H 0.0755 0.2724 0.5165 0.280 Uiso 0.5 1 calc GR . P B 1
HI H 0.0900 0.3271 0.5210 0.280 Uiso 0.5 1 calc GR . P B 1
HJ H 0.1266 0.2865 0.5258 0.280 Uiso 0.5 1 calc GR . P B 1
C02X C 0.2045(4) 0.6671(5) 0.2040(5) 0.209(2) Uani 1 1 d . . . . .
H02X H 0.1893 0.6499 0.1704 0.251 Uiso 1 1 calc R . . . .
C02Y C 0.1531(6) 0.7236(7) 0.5296(9) 0.163(3) Uani 0.5 1 d . . P A 1
H02S H 0.1635 0.7555 0.5238 0.244 Uiso 0.5 1 calc GR . P A 1
H02T H 0.1747 0.7086 0.5625 0.244 Uiso 0.5 1 calc GR . P A 1
H02V H 0.1241 0.7259 0.5370 0.244 Uiso 0.5 1 calc GR . P A 1
C02Z C 0.2147(4) 0.7152(6) 0.1925(6) 0.209(2) Uani 1 1 d . . . . .
C030 C 0.2053(4) 0.7416(5) 0.1334(5) 0.233(3) Uani 1 1 d . . . . .
H03A H 0.2193 0.7731 0.1395 0.350 Uiso 1 1 calc GR . . . .
H03B H 0.1731 0.7451 0.1161 0.350 Uiso 1 1 calc GR . . . .
H03C H 0.2178 0.7231 0.1076 0.350 Uiso 1 1 calc GR . . . .
C031 C 0.0794(6) 0.2446(8) 0.4154(12) 0.187(4) Uani 0.5 1 d . . P B 1
H03D H 0.0944 0.2227 0.4464 0.280 Uiso 0.5 1 calc GR . P B 1
H03E H 0.0919 0.2407 0.3832 0.280 Uiso 0.5 1 calc GR . P B 1
H03F H 0.0474 0.2375 0.4026 0.280 Uiso 0.5 1 calc GR . P B 1
C032 C 0.0458(6) 0.3257(8) 0.4020(10) 0.187(4) Uani 0.5 1 d . . P B 1
H03G H 0.0259 0.3043 0.3742 0.280 Uiso 0.5 1 calc GR . P B 1
H03H H 0.0557 0.3514 0.3814 0.280 Uiso 0.5 1 calc GR . P B 1
H03I H 0.0297 0.3392 0.4273 0.280 Uiso 0.5 1 calc GR . P B 1
C1 C 0.1456(6) 0.6906(7) 0.5328(9) 0.163(3) Uani 0.5 1 d . . P A 2
H1A H 0.1568 0.6603 0.5512 0.244 Uiso 0.5 1 calc R . P A 2
H1B H 0.1640 0.7167 0.5539 0.244 Uiso 0.5 1 calc R . P A 2
H1C H 0.1146 0.6951 0.5328 0.244 Uiso 0.5 1 calc R . P A 2
C3 C 0.1315(7) 0.7340(9) 0.4514(9) 0.163(3) Uani 0.5 1 d . . P A 2
H3A H 0.1112 0.7316 0.4124 0.244 Uiso 0.5 1 calc GR . P A 2
H3B H 0.1562 0.7554 0.4514 0.244 Uiso 0.5 1 calc GR . P A 2
H3C H 0.1154 0.7466 0.4772 0.244 Uiso 0.5 1 calc GR . P A 2
C6 C 0.1156(6) 0.6587(7) 0.4338(9) 0.163(3) Uani 0.5 1 d . . P A 2
H6A H 0.0935 0.6497 0.4533 0.244 Uiso 0.5 1 calc GR . P A 2
H6B H 0.1307 0.6301 0.4259 0.244 Uiso 0.5 1 calc GR . P A 2
H6C H 0.1005 0.6746 0.3975 0.244 Uiso 0.5 1 calc GR . P A 2
C0AA C 0.0603(6) 0.2640(8) 0.3890(11) 0.187(4) Uani 0.5 1 d . . P B 2
H0AB H 0.0659 0.2309 0.4013 0.280 Uiso 0.5 1 calc GR . P B 2
H0AC H 0.0701 0.2693 0.3547 0.280 Uiso 0.5 1 calc GR . P B 2
H0AD H 0.0283 0.2707 0.3799 0.280 Uiso 0.5 1 calc GR . P B 2
C4 C 0.0580(6) 0.3466(8) 0.4407(11) 0.187(4) Uani 0.5 1 d . . P B 2
H4A H 0.0261 0.3389 0.4311 0.280 Uiso 0.5 1 calc GR . P B 2
H4B H 0.0628 0.3698 0.4131 0.280 Uiso 0.5 1 calc GR . P B 2
H4C H 0.0680 0.3600 0.4795 0.280 Uiso 0.5 1 calc GR . P B 2
C1AA C 0.0964(7) 0.2694(8) 0.4883(12) 0.187(4) Uani 0.5 1 d . . P B 2
H1AB H 0.1054 0.2900 0.5222 0.280 Uiso 0.5 1 calc GR . P B 2
H1AC H 0.1207 0.2474 0.4887 0.280 Uiso 0.5 1 calc GR . P B 2
H1AD H 0.0698 0.2513 0.4888 0.280 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C004 1.446(7) 2_655 ?
C001 C007 1.409(6) . ?
C001 C00F 1.423(7) . ?
C002 C005 1.456(7) . ?
C002 C006 1.442(7) . ?
C002 C00H 1.400(7) . ?
C003 C00B 1.525(8) . ?
C003 C00M 1.405(8) . ?
C003 C00U 1.390(8) . ?
C004 C001 1.446(7) 2_655 ?
C004 C004 1.478(9) 2_655 ?
C004 C00A 1.364(7) . ?
C005 C00E 1.423(6) . ?
C005 C00Y 1.390(7) . ?
C006 C00L 1.429(8) . ?
C006 C010 1.438(7) . ?
C007 C00D 1.447(7) . ?
C007 C00N 1.424(7) . ?
C008 C00A 1.454(7) . ?
C008 C00F 1.448(7) . ?
C008 C01D 1.382(7) . ?
C009 C00E 1.439(7) 5_666 ?
C009 C00G 1.412(6) . ?
C009 C00H 1.428(7) . ?
C00A C00K 1.459(6) 2_655 ?
C00B H00B 1.0000 . ?
C00B C00C 1.510(7) . ?
C00B C00S 1.513(7) . ?
C00C C00P 1.399(7) . ?
C00C C00R 1.396(6) . ?
C00D C00P 1.494(6) . ?
C00D C00S 1.383(7) . ?
C00E C009 1.439(7) 5_666 ?
C00E C016 1.403(7) . ?
C00F C00I 1.425(7) . ?
C00G C00L 1.433(7) . ?
C00G C00Q 1.429(7) . ?
C00H C00H 1.450(9) 5_666 ?
C00I C00S 1.420(7) . ?
C00I C00V 1.399(7) . ?
C00J C00O 1.477(7) . ?
C00J C00R 1.396(8) . ?
C00J C00W 1.394(8) . ?
C00K C00A 1.458(6) 2_655 ?
C00K C00N 1.430(7) . ?
C00K C00Z 1.392(7) . ?
C00L C014 1.412(7) . ?
C00M C01G 1.407(9) . ?
C00M C01M 1.505(9) . ?
C00N C017 1.408(7) . ?
C00O C012 1.371(8) . ?
C00O C01P 1.367(8) . ?
C00P C018 1.403(7) . ?
C00Q C00T 1.465(7) . ?
C00Q C01C 1.392(7) . ?
C00R H00R 0.9500 . ?
C00T C01H 1.415(7) . ?
C00T C01J 1.397(8) . ?
C00U C01F 1.385(9) . ?
C00U C021 1.491(9) . ?
C00V H00V 0.9500 . ?
C00V C019 1.374(7) . ?
C00W C018 1.388(7) . ?
C00W C01Q 1.527(8) . ?
C00X H00X 0.9500 . ?
C00X C010 1.354(8) . ?
C00X C011 1.381(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C015 1.382(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.359(7) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C014 1.373(8) . ?
C012 C01Q 1.541(8) . ?
C012 C01X 1.394(8) . ?
C013 H013 0.9500 . ?
C013 C01A 1.400(8) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01B 1.370(7) . ?
C016 C01B 1.410(7) . ?
C016 C01C 1.410(7) 5_666 ?
C017 H017 0.9500 . ?
C017 C01A 1.367(8) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01D 1.395(7) . ?
C01A H01A 0.9500 . ?
C01B H01H 0.9500 . ?
C01C C016 1.410(7) 5_666 ?
C01C C01K 1.542(8) . ?
C01D H01D 0.9500 . ?
C01E C01K 1.498(11) . ?
C01E C01O 1.386(13) . ?
C01E C024 1.435(12) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.350(10) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.347(10) . ?
C01H H01I 0.9500 . ?
C01H C01L 1.402(7) . ?
C01I C02D 1.510(10) . ?
C01J C01K 1.520(7) . ?
C01J C01Y 1.373(8) . ?
C01K H01K 1.0000 . ?
C01L C01R 1.521(8) . ?
C01L C01T 1.396(8) . ?
C01M H01B 0.9800 . ?
C01M H01C 0.9800 . ?
C01M H01E 0.9800 . ?
C01N C01S 1.333(9) . ?
C01N C01X 1.384(9) . ?
C01N C01Z 1.549(9) . ?
C01O C01U 1.489(11) . ?
C01O C022 1.434(12) . ?
C01P H01P 0.9500 . ?
C01P C01S 1.417(8) . ?
C01Q H01Q 1.0000 . ?
C01Q C02B 1.358(13) . ?
C01R H01R 1.0000 . ?
C01R C01W 1.506(10) . ?
C01R C02I 1.528(10) . ?
C01S H01S 0.9500 . ?
C01T C01V 1.471(8) . ?
C01T C01Y 1.386(8) . ?
C01U H01J 0.9800 . ?
C01U H01L 0.9800 . ?
C01U H01M 0.9800 . ?
C01V C01W 1.399(10) . ?
C01V C027 1.391(10) . ?
C01W C026 1.409(8) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z C02N 1.68(2) . ?
C01Z C02Q 1.48(2) . ?
C01Z C02Y 1.70(2) . ?
C01Z C1 1.55(2) . ?
C01Z C3 1.36(2) . ?
C01Z C6 1.44(2) . ?
C020 H020 0.9500 . ?
C020 C024 1.346(12) . ?
C020 C02E 1.406(12) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H022 0.9500 . ?
C022 C02E 1.388(11) . ?
C024 C02G 1.470(12) . ?
C025 C02C 1.498(12) . ?
C025 C02I 1.465(11) . ?
C025 C02L 1.368(12) . ?
C026 H026 0.9500 . ?
C026 C028 1.391(10) . ?
C027 H027 0.9500 . ?
C027 C02H 1.429(8) . ?
C028 C02H 1.380(10) . ?
C028 C02K 1.551(10) . ?
C029 H029 0.9500 . ?
C029 C02A 1.384(12) . ?
C029 C02F 1.381(11) . ?
C02A C02J 1.524(13) . ?
C02A C02L 1.392(13) . ?
C02B C02O 1.472(17) . ?
C02B C02P 1.457(18) . ?
C02C H02W 0.9800 . ?
C02C H02Y 0.9800 . ?
C02C H 0.9800 . ?
C02D H02D 0.9800 . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02E C02V 1.530(12) . ?
C02F C02I 1.445(11) . ?
C02F C02M 1.526(11) . ?
C02G H02Z 0.9800 . ?
C02G HA 0.9800 . ?
C02G HB 0.9800 . ?
C02H H02 0.9500 . ?
C02J H0AA 0.9800 . ?
C02J HC 0.9800 . ?
C02J HD 0.9800 . ?
C02K C02W 1.62(3) . ?
C02K C031 1.58(3) . ?
C02K C032 1.55(2) . ?
C02K C0AA 1.56(2) . ?
C02K C4 1.66(2) . ?
C02K C1AA 1.41(3) . ?
C02L H1AA 0.9500 . ?
C02M H2AA 0.9800 . ?
C02M HE 0.9800 . ?
C02M HF 0.9800 . ?
C02N H02G 0.9800 . ?
C02N H02H 0.9800 . ?
C02N H02I 0.9800 . ?
C02O C02S 1.536(17) . ?
C02O C02X 1.263(14) . ?
C02P C02T 1.580(17) . ?
C02P C02U 1.428(15) . ?
C02Q H02J 0.9800 . ?
C02Q H02K 0.9800 . ?
C02Q H02L 0.9800 . ?
C02S H02M 0.9800 . ?
C02S H02N 0.9800 . ?
C02S H02O 0.9800 . ?
C02T H02P 0.9800 . ?
C02T H02Q 0.9800 . ?
C02T H02R 0.9800 . ?
C02U H02U 0.9500 . ?
C02U C02Z 1.396(16) . ?
C02V H3AA 0.9800 . ?
C02V HG 0.9800 . ?
C02V HH 0.9800 . ?
C02W H4AA 0.9800 . ?
C02W HI 0.9800 . ?
C02W HJ 0.9800 . ?
C02X H02X 0.9500 . ?
C02X C02Z 1.436(17) . ?
C02Y H02S 0.9800 . ?
C02Y H02T 0.9800 . ?
C02Y H02V 0.9800 . ?
C02Z C030 1.570(15) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?

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
C007 C001 C004 119.2(5) . 2_655 ?
C007 C001 C00F 121.1(5) . . ?
C00F C001 C004 119.6(4) . 2_655 ?
C006 C002 C005 122.6(5) . . ?
C00H C002 C005 119.3(4) . . ?
C00H C002 C006 117.7(5) . . ?
C00M C003 C00B 121.8(6) . . ?
C00U C003 C00B 119.9(5) . . ?
C00U C003 C00M 118.2(6) . . ?
C001 C004 C004 117.4(7) 2_655 2_655 ?
C00A C004 C001 121.4(4) . 2_655 ?
C00A C004 C004 121.1(6) . 2_655 ?
C00E C005 C002 119.2(4) . . ?
C00Y C005 C002 123.7(5) . . ?
C00Y C005 C00E 117.1(5) . . ?
C00L C006 C002 119.7(5) . . ?
C00L C006 C010 117.1(5) . . ?
C010 C006 C002 122.9(6) . . ?
C001 C007 C00D 116.6(5) . . ?
C001 C007 C00N 116.6(5) . . ?
C00N C007 C00D 126.7(4) . . ?
C00F C008 C00A 118.5(5) . . ?
C01D C008 C00A 122.9(5) . . ?
C01D C008 C00F 118.5(5) . . ?
C00G C009 C00E 119.5(5) . 5_666 ?
C00G C009 C00H 120.7(5) . . ?
C00H C009 C00E 119.8(4) . 5_666 ?
C004 C00A C008 119.3(4) . . ?
C004 C00A C00K 117.2(5) . 2_655 ?
C008 C00A C00K 123.5(5) . 2_655 ?
C003 C00B H00B 107.9 . . ?
C00C C00B C003 113.2(4) . . ?
C00C C00B H00B 107.9 . . ?
C00C C00B C00S 101.2(5) . . ?
C00S C00B C003 118.1(4) . . ?
C00S C00B H00B 107.9 . . ?
C00P C00C C00B 111.7(4) . . ?
C00R C00C C00B 126.5(5) . . ?
C00R C00C C00P 121.7(5) . . ?
C007 C00D C00P 130.6(6) . . ?
C00S C00D C007 121.1(4) . . ?
C00S C00D C00P 108.0(5) . . ?
C005 C00E C009 119.7(5) . 5_666 ?
C016 C00E C005 120.1(5) . . ?
C016 C00E C009 120.2(4) . 5_666 ?
C001 C00F C008 120.2(5) . . ?
C001 C00F C00I 120.9(5) . . ?
C00I C00F C008 118.9(6) . . ?
C009 C00G C00L 117.2(5) . . ?
C009 C00G C00Q 118.2(5) . . ?
C00Q C00G C00L 124.4(5) . . ?
C002 C00H C009 119.9(4) . . ?
C002 C00H C00H 120.6(7) . 5_666 ?
C009 C00H C00H 119.4(6) . 5_666 ?
C00S C00I C00F 117.0(6) . . ?
C00V C00I C00F 119.8(5) . . ?
C00V C00I C00S 123.2(5) . . ?
C00R C00J C00O 131.0(6) . . ?
C00W C00J C00O 108.1(5) . . ?
C00W C00J C00R 120.9(5) . . ?
C00N C00K C00A 118.2(5) . 2_655 ?
C00Z C00K C00A 121.8(5) . 2_655 ?
C00Z C00K C00N 119.2(5) . . ?
C006 C00L C00G 119.5(5) . . ?
C014 C00L C006 118.7(5) . . ?
C014 C00L C00G 121.3(6) . . ?
C003 C00M C01G 118.2(7) . . ?
C003 C00M C01M 122.1(6) . . ?
C01G C00M C01M 119.7(7) . . ?
C007 C00N C00K 120.6(4) . . ?
C017 C00N C007 121.6(5) . . ?
C017 C00N C00K 117.7(6) . . ?
C012 C00O C00J 108.6(5) . . ?
C01P C00O C00J 131.1(7) . . ?
C01P C00O C012 120.3(5) . . ?
C00C C00P C00D 107.1(5) . . ?
C00C C00P C018 120.0(4) . . ?
C018 C00P C00D 132.5(5) . . ?
C00G C00Q C00T 132.5(5) . . ?
C01C C00Q C00G 119.6(5) . . ?
C01C C00Q C00T 107.5(5) . . ?
C00C C00R H00R 121.3 . . ?
C00J C00R C00C 117.4(5) . . ?
C00J C00R H00R 121.3 . . ?
C00D C00S C00B 111.8(4) . . ?
C00D C00S C00I 122.1(5) . . ?
C00I C00S C00B 126.1(6) . . ?
C01H C00T C00Q 130.3(6) . . ?
C01J C00T C00Q 109.5(5) . . ?
C01J C00T C01H 120.1(5) . . ?
C003 C00U C021 121.4(6) . . ?
C01F C00U C003 119.3(7) . . ?
C01F C00U C021 119.2(7) . . ?
C00I C00V H00V 119.7 . . ?
C019 C00V C00I 120.5(5) . . ?
C019 C00V H00V 119.7 . . ?
C00J C00W C01Q 111.6(5) . . ?
C018 C00W C00J 121.6(5) . . ?
C018 C00W C01Q 126.7(6) . . ?
C010 C00X H00X 119.3 . . ?
C010 C00X C011 121.5(6) . . ?
C011 C00X H00X 119.3 . . ?
C005 C00Y H00Y 119.1 . . ?
C015 C00Y C005 121.8(5) . . ?
C015 C00Y H00Y 119.1 . . ?
C00K C00Z H00Z 119.1 . . ?
C013 C00Z C00K 121.7(5) . . ?
C013 C00Z H00Z 119.1 . . ?
C006 C010 H010 119.3 . . ?
C00X C010 C006 121.5(6) . . ?
C00X C010 H010 119.3 . . ?
C00X C011 H011 120.3 . . ?
C014 C011 C00X 119.4(6) . . ?
C014 C011 H011 120.3 . . ?
C00O C012 C01Q 112.0(5) . . ?
C00O C012 C01X 120.7(6) . . ?
C01X C012 C01Q 127.3(7) . . ?
C00Z C013 H013 120.2 . . ?
C00Z C013 C01A 119.6(6) . . ?
C01A C013 H013 120.2 . . ?
C00L C014 H014 119.0 . . ?
C011 C014 C00L 121.9(6) . . ?
C011 C014 H014 119.0 . . ?
C00Y C015 H015 119.7 . . ?
C01B C015 C00Y 120.7(5) . . ?
C01B C015 H015 119.7 . . ?
C00E C016 C01B 119.4(5) . . ?
C00E C016 C01C 118.0(5) . 5_666 ?
C01B C016 C01C 122.6(6) . 5_666 ?
C00N C017 H017 119.4 . . ?
C01A C017 C00N 121.2(5) . . ?
C01A C017 H017 119.4 . . ?
C00P C018 H018 121.0 . . ?
C00W C018 C00P 117.9(6) . . ?
C00W C018 H018 121.0 . . ?
C00V C019 H019 119.7 . . ?
C00V C019 C01D 120.6(6) . . ?
C01D C019 H019 119.7 . . ?
C013 C01A H01A 119.8 . . ?
C017 C01A C013 120.5(5) . . ?
C017 C01A H01A 119.8 . . ?
C015 C01B C016 119.6(6) . . ?
C015 C01B H01H 120.2 . . ?
C016 C01B H01H 120.2 . . ?
C00Q C01C C016 121.7(5) . 5_666 ?
C00Q C01C C01K 111.4(5) . . ?
C016 C01C C01K 126.9(5) 5_666 . ?
C008 C01D C019 121.6(5) . . ?
C008 C01D H01D 119.2 . . ?
C019 C01D H01D 119.2 . . ?
C01O C01E C01K 122.1(9) . . ?
C01O C01E C024 114.8(10) . . ?
C024 C01E C01K 122.9(10) . . ?
C00U C01F H01F 118.0 . . ?
C01I C01F C00U 124.0(8) . . ?
C01I C01F H01F 118.0 . . ?
C00M C01G H01G 118.1 . . ?
C01I C01G C00M 123.8(8) . . ?
C01I C01G H01G 118.1 . . ?
C00T C01H H01I 121.4 . . ?
C01L C01H C00T 117.2(6) . . ?
C01L C01H H01I 121.4 . . ?
C01F C01I C02D 123.2(9) . . ?
C01G C01I C01F 116.5(8) . . ?
C01G C01I C02D 120.3(9) . . ?
C00T C01J C01K 110.7(5) . . ?
C01Y C01J C00T 121.7(5) . . ?
C01Y C01J C01K 127.6(6) . . ?
C01C C01K H01K 107.6 . . ?
C01E C01K C01C 117.3(6) . . ?
C01E C01K C01J 115.4(6) . . ?
C01E C01K H01K 107.6 . . ?
C01J C01K C01C 100.5(5) . . ?
C01J C01K H01K 107.6 . . ?
C01H C01L C01R 126.7(6) . . ?
C01T C01L C01H 121.5(5) . . ?
C01T C01L C01R 111.8(5) . . ?
C00M C01M H01B 109.5 . . ?
C00M C01M H01C 109.5 . . ?
C00M C01M H01E 109.5 . . ?
H01B C01M H01C 109.5 . . ?
H01B C01M H01E 109.5 . . ?
H01C C01M H01E 109.5 . . ?
C01S C01N C01X 120.0(6) . . ?
C01S C01N C01Z 121.9(7) . . ?
C01X C01N C01Z 118.2(8) . . ?
C01E C01O C01U 122.5(9) . . ?
C01E C01O C022 123.7(10) . . ?
C022 C01O C01U 113.8(10) . . ?
C00O C01P H01P 121.0 . . ?
C00O C01P C01S 118.1(7) . . ?
C01S C01P H01P 121.0 . . ?
C00W C01Q C012 99.7(6) . . ?
C00W C01Q H01Q 104.6 . . ?
C012 C01Q H01Q 104.6 . . ?
C02B C01Q C00W 118.2(7) . . ?
C02B C01Q C012 123.2(7) . . ?
C02B C01Q H01Q 104.6 . . ?
C01L C01R H01R 108.1 . . ?
C01L C01R C02I 114.6(6) . . ?
C01W C01R C01L 100.3(6) . . ?
C01W C01R H01R 108.1 . . ?
C01W C01R C02I 117.0(6) . . ?
C02I C01R H01R 108.1 . . ?
C01N C01S C01P 121.9(6) . . ?
C01N C01S H01S 119.0 . . ?
C01P C01S H01S 119.0 . . ?
C01L C01T C01V 107.9(6) . . ?
C01Y C01T C01L 120.4(5) . . ?
C01Y C01T C01V 131.6(7) . . ?
C01O C01U H01J 109.5 . . ?
C01O C01U H01L 109.5 . . ?
C01O C01U H01M 109.5 . . ?
H01J C01U H01L 109.5 . . ?
H01J C01U H01M 109.5 . . ?
H01L C01U H01M 109.5 . . ?
C01W C01V C01T 107.5(7) . . ?
C027 C01V C01T 131.5(7) . . ?
C027 C01V C01W 121.0(6) . . ?
C01V C01W C01R 112.4(6) . . ?
C01V C01W C026 120.6(7) . . ?
C026 C01W C01R 126.9(7) . . ?
C012 C01X H01X 120.5 . . ?
C01N C01X C012 119.0(7) . . ?
C01N C01X H01X 120.5 . . ?
C01J C01Y C01T 119.0(6) . . ?
C01J C01Y H01Y 120.5 . . ?
C01T C01Y H01Y 120.5 . . ?
C01N C01Z C02N 105.2(8) . . ?
C01N C01Z C02Y 107.6(9) . . ?
C01N C01Z C1 112.2(10) . . ?
C02N C01Z C02Y 96.0(12) . . ?
C02Q C01Z C01N 109.7(9) . . ?
C02Q C01Z C02N 129.1(13) . . ?
C02Q C01Z C02Y 107.2(11) . . ?
C3 C01Z C01N 115.9(10) . . ?
C3 C01Z C1 101.4(12) . . ?
C3 C01Z C6 103.2(16) . . ?
C6 C01Z C01N 111.3(9) . . ?
C6 C01Z C1 112.2(11) . . ?
C024 C020 H020 119.7 . . ?
C024 C020 C02E 120.5(10) . . ?
C02E C020 H020 119.7 . . ?
C00U C021 H02A 109.5 . . ?
C00U C021 H02B 109.5 . . ?
C00U C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01O C022 H022 121.2 . . ?
C02E C022 C01O 117.6(10) . . ?
C02E C022 H022 121.2 . . ?
C01E C024 C02G 115.5(9) . . ?
C020 C024 C01E 123.2(12) . . ?
C020 C024 C02G 121.3(10) . . ?
C02I C025 C02C 117.5(9) . . ?
C02L C025 C02C 125.5(9) . . ?
C02L C025 C02I 117.0(9) . . ?
C01W C026 H026 120.4 . . ?
C028 C026 C01W 119.1(8) . . ?
C028 C026 H026 120.4 . . ?
C01V C027 H027 121.4 . . ?
C01V C027 C02H 117.2(7) . . ?
C02H C027 H027 121.4 . . ?
C026 C028 C02K 120.8(8) . . ?
C02H C028 C026 120.0(7) . . ?
C02H C028 C02K 119.2(8) . . ?
C02A C029 H029 118.6 . . ?
C02F C029 H029 118.6 . . ?
C02F C029 C02A 122.9(10) . . ?
C029 C02A C02J 122.5(10) . . ?
C029 C02A C02L 115.1(11) . . ?
C02L C02A C02J 122.4(11) . . ?
C01Q C02B C02O 128.8(15) . . ?
C01Q C02B C02P 121.0(14) . . ?
C02P C02B C02O 110.1(13) . . ?
C025 C02C H02W 109.5 . . ?
C025 C02C H02Y 109.5 . . ?
C025 C02C H 109.5 . . ?
H02W C02C H02Y 109.5 . . ?
H02W C02C H 109.5 . . ?
H02Y C02C H 109.5 . . ?
C01I C02D H02D 109.5 . . ?
C01I C02D H02E 109.5 . . ?
C01I C02D H02F 109.5 . . ?
H02D C02D H02E 109.5 . . ?
H02D C02D H02F 109.5 . . ?
H02E C02D H02F 109.5 . . ?
C020 C02E C02V 121.4(9) . . ?
C022 C02E C020 120.1(10) . . ?
C022 C02E C02V 118.4(10) . . ?
C029 C02F C02I 121.4(8) . . ?
C029 C02F C02M 119.7(9) . . ?
C02I C02F C02M 118.9(9) . . ?
C024 C02G H02Z 109.5 . . ?
C024 C02G HA 109.5 . . ?
C024 C02G HB 109.5 . . ?
H02Z C02G HA 109.5 . . ?
H02Z C02G HB 109.5 . . ?
HA C02G HB 109.5 . . ?
C027 C02H H02 119.0 . . ?
C028 C02H C027 122.0(7) . . ?
C028 C02H H02 119.0 . . ?
C025 C02I C01R 118.5(8) . . ?
C02F C02I C01R 125.3(8) . . ?
C02F C02I C025 116.2(8) . . ?
C02A C02J H0AA 109.5 . . ?
C02A C02J HC 109.5 . . ?
C02A C02J HD 109.5 . . ?
H0AA C02J HC 109.5 . . ?
H0AA C02J HD 109.5 . . ?
HC C02J HD 109.5 . . ?
C028 C02K C02W 108.9(11) . . ?
C028 C02K C031 108.2(11) . . ?
C028 C02K C0AA 110.8(11) . . ?
C028 C02K C4 102.3(10) . . ?
C031 C02K C02W 107.2(14) . . ?
C032 C02K C028 108.4(11) . . ?
C032 C02K C02W 117.9(14) . . ?
C032 C02K C031 105.8(14) . . ?
C0AA C02K C4 111.2(13) . . ?
C1AA C02K C028 113.4(12) . . ?
C1AA C02K C0AA 104.8(14) . . ?
C1AA C02K C4 114.5(16) . . ?
C025 C02L C02A 127.4(11) . . ?
C025 C02L H1AA 116.3 . . ?
C02A C02L H1AA 116.3 . . ?
C02F C02M H2AA 109.5 . . ?
C02F C02M HE 109.5 . . ?
C02F C02M HF 109.5 . . ?
H2AA C02M HE 109.5 . . ?
H2AA C02M HF 109.5 . . ?
HE C02M HF 109.5 . . ?
C01Z C02N H02G 109.5 . . ?
C01Z C02N H02H 109.5 . . ?
C01Z C02N H02I 109.5 . . ?
H02G C02N H02H 109.5 . . ?
H02G C02N H02I 109.5 . . ?
H02H C02N H02I 109.5 . . ?
C02B C02O C02S 113.1(13) . . ?
C02X C02O C02B 119.2(17) . . ?
C02X C02O C02S 125.7(16) . . ?
C02B C02P C02T 122.4(13) . . ?
C02U C02P C02B 126.1(15) . . ?
C02U C02P C02T 111.1(15) . . ?
C01Z C02Q H02J 109.5 . . ?
C01Z C02Q H02K 109.5 . . ?
C01Z C02Q H02L 109.5 . . ?
H02J C02Q H02K 109.5 . . ?
H02J C02Q H02L 109.5 . . ?
H02K C02Q H02L 109.5 . . ?
C02O C02S H02M 109.5 . . ?
C02O C02S H02N 109.5 . . ?
C02O C02S H02O 109.5 . . ?
H02M C02S H02N 109.5 . . ?
H02M C02S H02O 109.5 . . ?
H02N C02S H02O 109.5 . . ?
C02P C02T H02P 109.5 . . ?
C02P C02T H02Q 109.5 . . ?
C02P C02T H02R 109.5 . . ?
H02P C02T H02Q 109.5 . . ?
H02P C02T H02R 109.5 . . ?
H02Q C02T H02R 109.5 . . ?
C02P C02U H02U 120.2 . . ?
C02Z C02U C02P 119.7(16) . . ?
C02Z C02U H02U 120.2 . . ?
C02E C02V H3AA 109.5 . . ?
C02E C02V HG 109.5 . . ?
C02E C02V HH 109.5 . . ?
H3AA C02V HG 109.5 . . ?
H3AA C02V HH 109.5 . . ?
HG C02V HH 109.5 . . ?
C02K C02W H4AA 109.5 . . ?
C02K C02W HI 109.5 . . ?
C02K C02W HJ 109.5 . . ?
H4AA C02W HI 109.5 . . ?
H4AA C02W HJ 109.5 . . ?
HI C02W HJ 109.5 . . ?
C02O C02X H02X 113.3 . . ?
C02O C02X C02Z 133.3(17) . . ?
C02Z C02X H02X 113.3 . . ?
C01Z C02Y H02S 109.5 . . ?
C01Z C02Y H02T 109.5 . . ?
C01Z C02Y H02V 109.5 . . ?
H02S C02Y H02T 109.5 . . ?
H02S C02Y H02V 109.5 . . ?
H02T C02Y H02V 109.5 . . ?
C02U C02Z C02X 110.7(13) . . ?
C02U C02Z C030 119.9(15) . . ?
C02X C02Z C030 129.3(14) . . ?
C02Z C030 H03A 109.5 . . ?
C02Z C030 H03B 109.5 . . ?
C02Z C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02K C031 H03D 109.5 . . ?
C02K C031 H03E 109.5 . . ?
C02K C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02K C032 H03G 109.5 . . ?
C02K C032 H03H 109.5 . . ?
C02K C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C01Z C1 H1A 109.5 . . ?
C01Z C1 H1B 109.5 . . ?
C01Z C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01Z C3 H3A 109.5 . . ?
C01Z C3 H3B 109.5 . . ?
C01Z C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01Z C6 H6A 109.5 . . ?
C01Z C6 H6B 109.5 . . ?
C01Z C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02K C0AA H0AB 109.5 . . ?
C02K C0AA H0AC 109.5 . . ?
C02K C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C02K C4 H4A 109.5 . . ?
C02K C4 H4B 109.5 . . ?
C02K C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02K C1AA H1AB 109.5 . . ?
C02K C1AA H1AC 109.5 . . ?
C02K C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?

_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 0.500 -0.412 3960.7 360.2 ?
2 0.500 0.000 -0.941 3960.7 360.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.556
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
