# Electronic Supplementary Material (ESI) for ChemComm.
# 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_I100
_database_code_depnum_ccdc_archive 'CCDC 1854548'
loop_
_audit_author_name
_audit_author_address
'GU YANWEI'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2018-07-09 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 Cl4'
_chemical_formula_weight         896.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2300(4)
_cell_length_b                   12.6110(4)
_cell_length_c                   16.0096(5)
_cell_angle_alpha                76.3090(10)
_cell_angle_beta                 83.0330(10)
_cell_angle_gamma                87.2420(10)
_cell_volume                     2380.85(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      70.19

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.234
_exptl_absorpt_coefficient_mu    2.538
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28278
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_full        66.572
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8240
_reflns_number_gt                7782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
 The asymmetric unit contains one molecule of the compound 
 C56H54 and two dichloromethane. One tert-butyl group was 
 disordered into two positions with occupancy ratio=68:32   
 and one dichloromethane was disordered into three positions 
 with occupancy ratio=57:28:15). Restraints in bond lengths 
 and thermal parameters were applied to the disordered atoms.


;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1683P)²+4.7409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8240
_refine_ls_number_parameters     660
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.2578
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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 0.2968(2) 0.1589(2) 0.45378(16) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.2982(2) 0.2402(2) 0.37750(17) 0.0191(6) Uani 1 1 d . . . . .
C3 C 0.3398(2) 0.2160(2) 0.29874(17) 0.0189(6) Uani 1 1 d . . . . .
H3 H 0.3408 0.2720 0.2472 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3799(2) 0.1124(2) 0.29335(16) 0.0154(5) Uani 1 1 d . . . . .
C5 C 0.3780(2) 0.0324(2) 0.37097(17) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.4054 -0.0389 0.3692 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3376(2) 0.0536(2) 0.45043(16) 0.0150(5) Uani 1 1 d . . . . .
C7 C 0.2529(3) 0.3535(3) 0.3796(2) 0.0322(8) Uani 1 1 d . . . . .
H7A H 0.2906 0.3828 0.4197 0.048 Uiso 1 1 calc R U . . .
H7B H 0.1738 0.3498 0.3990 0.048 Uiso 1 1 calc R U . . .
H7C H 0.2651 0.4013 0.3215 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4255(2) 0.0831(2) 0.20784(17) 0.0191(6) Uani 1 1 d . . . . .
C9 C 0.5479(2) 0.0497(3) 0.2109(2) 0.0290(7) Uani 1 1 d . . . . .
H9A H 0.5766 0.0276 0.1575 0.043 Uiso 1 1 calc R U . . .
H9B H 0.5555 -0.0115 0.2607 0.043 Uiso 1 1 calc R U . . .
H9C H 0.5896 0.1117 0.2163 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4144(3) 0.1779(3) 0.12949(18) 0.0287(7) Uani 1 1 d . . . . .
H10A H 0.4447 0.1556 0.0766 0.043 Uiso 1 1 calc R U . . .
H10B H 0.4550 0.2405 0.1352 0.043 Uiso 1 1 calc R U . . .
H10C H 0.3365 0.1985 0.1264 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3611(3) -0.0136(3) 0.19606(19) 0.0250(6) Uani 1 1 d . . . . .
H11A H 0.2831 0.0074 0.1940 0.037 Uiso 1 1 calc R U . . .
H11B H 0.3686 -0.0763 0.2447 0.037 Uiso 1 1 calc R U . . .
H11C H 0.3907 -0.0332 0.1419 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3379(2) -0.0360(2) 0.53185(17) 0.0206(6) Uani 1 1 d . . . . .
H12A H 0.3563 -0.1060 0.5164 0.031 Uiso 1 1 calc R U . . .
H12B H 0.2648 -0.0398 0.5650 0.031 Uiso 1 1 calc R U . . .
H12C H 0.3928 -0.0205 0.5669 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2488(2) 0.1796(2) 0.53932(16) 0.0146(5) Uani 1 1 d . . . . .
C14 C 0.1346(2) 0.1652(2) 0.56514(17) 0.0150(5) Uani 1 1 d . . . . .
C15 C 0.0623(2) 0.1400(2) 0.50977(18) 0.0197(6) Uani 1 1 d . . . . .
H15 H 0.0913 0.1307 0.4541 0.024 Uiso 1 1 calc R U . . .
C16 C -0.0485(2) 0.1287(3) 0.53513(19) 0.0229(6) Uani 1 1 d . . . . .
H16 H -0.0952 0.1130 0.4965 0.027 Uiso 1 1 calc R U . . .
C17 C -0.0940(2) 0.1402(2) 0.61769(19) 0.0205(6) Uani 1 1 d . . . . .
H17 H -0.1710 0.1328 0.6341 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0268(2) 0.1621(2) 0.67506(17) 0.0156(5) Uani 1 1 d . . . . .
C19 C 0.0886(2) 0.1755(2) 0.64994(17) 0.0139(5) Uani 1 1 d . . . . .
C20 C 0.1582(2) 0.1963(2) 0.70826(16) 0.0119(5) Uani 1 1 d . . . . .
C21 C 0.2712(2) 0.2145(2) 0.68078(16) 0.0119(5) Uani 1 1 d . . . . .
C22 C 0.3398(2) 0.2397(2) 0.73815(16) 0.0119(5) Uani 1 1 d . . . . .
C23 C 0.4516(2) 0.2646(2) 0.70966(17) 0.0135(5) Uani 1 1 d . . . . .
C24 C 0.5184(2) 0.2950(2) 0.76553(17) 0.0151(5) Uani 1 1 d . . . . .
C25 C 0.6294(2) 0.3265(2) 0.73608(19) 0.0188(6) Uani 1 1 d . . . . .
C26 C 0.6724(2) 0.3224(2) 0.6490(2) 0.0228(6) Uani 1 1 d . . . . .
H26 H 0.7464 0.3428 0.6286 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6098(2) 0.2904(2) 0.59577(19) 0.0207(6) Uani 1 1 d . . . . .
H27 H 0.6413 0.2871 0.5392 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4961(2) 0.2610(2) 0.62291(17) 0.0157(5) Uani 1 1 d . . . . .
C29 C 0.4302(2) 0.2313(2) 0.56887(17) 0.0161(5) Uani 1 1 d . . . . .
H29 H 0.4613 0.2262 0.5126 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3166(2) 0.2079(2) 0.59479(17) 0.0134(5) Uani 1 1 d . . . . .
C31 C -0.0697(2) 0.1690(2) 0.76184(18) 0.0176(6) Uani 1 1 d . . . . .
H31 H -0.1467 0.1625 0.7791 0.021 Uiso 1 1 calc R U . . .
C32 C -0.0028(2) 0.1844(2) 0.81899(17) 0.0152(5) Uani 1 1 d . . . . .
H32 H -0.0335 0.1856 0.8762 0.018 Uiso 1 1 calc R U . . .
C33 C 0.1140(2) 0.1992(2) 0.79542(17) 0.0127(5) Uani 1 1 d . . . . .
C34 C 0.1824(2) 0.2172(2) 0.85345(16) 0.0130(5) Uani 1 1 d . . . . .
C35 C 0.2962(2) 0.2406(2) 0.82558(16) 0.0128(5) Uani 1 1 d . . . . .
C36 C 0.3652(2) 0.2674(2) 0.88068(17) 0.0152(5) Uani 1 1 d . . . . .
H36 H 0.3370 0.2657 0.9390 0.018 Uiso 1 1 calc R U . . .
C37 C 0.4748(2) 0.2967(2) 0.85197(17) 0.0158(5) Uani 1 1 d . . . . .
C38 C 0.5426(2) 0.3323(2) 0.90541(19) 0.0194(6) Uani 1 1 d . . . . .
H38 H 0.5137 0.3337 0.9630 0.023 Uiso 1 1 calc R U . . .
C39 C 0.6489(2) 0.3650(2) 0.8766(2) 0.0211(6) Uani 1 1 d . . . . .
C40 C 0.6920(2) 0.3606(2) 0.7912(2) 0.0217(6) Uani 1 1 d . . . . .
H40 H 0.7659 0.3816 0.7711 0.026 Uiso 1 1 calc R U . . .
C41 C 0.1374(2) 0.2137(2) 0.94535(16) 0.0131(5) Uani 1 1 d . . . . .
C42 C 0.1016(2) 0.3097(2) 0.96970(16) 0.0140(5) Uani 1 1 d . . . . .
C43 C 0.0520(2) 0.3042(2) 1.05420(17) 0.0153(5) Uani 1 1 d . . . . .
H43 H 0.0276 0.3700 1.0704 0.018 Uiso 1 1 calc R U . . .
C44 C 0.0374(2) 0.2055(2) 1.11508(16) 0.0151(5) Uani 1 1 d . . . . .
C45 C 0.0789(2) 0.1117(2) 1.08998(17) 0.0172(5) Uani 1 1 d . . . . .
H45 H 0.0730 0.0437 1.1312 0.021 Uiso 1 1 calc R U . . .
C46 C 0.1287(2) 0.1137(2) 1.00649(17) 0.0158(5) Uani 1 1 d . . . . .
C47 C 0.1158(2) 0.4188(2) 0.90576(17) 0.0176(5) Uani 1 1 d . . . . .
H47A H 0.1939 0.4292 0.8842 0.026 Uiso 1 1 calc R U . . .
H47B H 0.0892 0.4773 0.9344 0.026 Uiso 1 1 calc R U . . .
H47C H 0.0734 0.4208 0.8572 0.026 Uiso 1 1 calc R U . . .
C48 C -0.0235(2) 0.1968(2) 1.20611(17) 0.0197(6) Uani 1 1 d . . . . .
C49 C -0.1247(3) 0.1245(3) 1.2165(2) 0.0290(7) Uani 1 1 d . . . . .
H49A H -0.1732 0.1572 1.1724 0.044 Uiso 1 1 calc R U . . .
H49B H -0.1649 0.1187 1.2741 0.044 Uiso 1 1 calc R U . . .
H49C H -0.1004 0.0516 1.2095 0.044 Uiso 1 1 calc R U . . .
C50 C -0.0635(3) 0.3073(3) 1.2224(2) 0.0352(8) Uani 1 1 d . . . . .
H50A H -0.0001 0.3540 1.2173 0.053 Uiso 1 1 calc R U . . .
H50B H -0.1029 0.2970 1.2807 0.053 Uiso 1 1 calc R U . . .
H50C H -0.1131 0.3419 1.1796 0.053 Uiso 1 1 calc R U . . .
C51 C 0.0521(3) 0.1416(4) 1.2737(2) 0.0397(9) Uani 1 1 d . . . . .
H51A H 0.0812 0.0726 1.2611 0.060 Uiso 1 1 calc R U . . .
H51B H 0.0103 0.1271 1.3313 0.060 Uiso 1 1 calc R U . . .
H51C H 0.1133 0.1897 1.2721 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1717(3) 0.0089(2) 0.98325(19) 0.0236(6) Uani 1 1 d . . . . .
H52A H 0.1186 -0.0169 0.9518 0.035 Uiso 1 1 calc R U . . .
H52B H 0.1822 -0.0464 1.0362 0.035 Uiso 1 1 calc R U . . .
H52C H 0.2423 0.0221 0.9467 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7185(2) 0.4064(2) 0.9351(2) 0.0238(6) Uani 1 1 d . . . . .
C54 C 0.6625(4) 0.4987(4) 0.9634(4) 0.0337(12) Uani 0.683(6) 1 d . U P A 1
H54A H 0.7087 0.5262 0.9992 0.051 Uiso 0.683(6) 1 calc R U P A 1
H54B H 0.5920 0.4751 0.9972 0.051 Uiso 0.683(6) 1 calc R U P A 1
H54C H 0.6493 0.5567 0.9127 0.051 Uiso 0.683(6) 1 calc R U P A 1
C55 C 0.7417(4) 0.3083(4) 1.0089(3) 0.0290(11) Uani 0.683(6) 1 d . U P A 1
H55A H 0.7860 0.2532 0.9850 0.044 Uiso 0.683(6) 1 calc R U P A 1
H55B H 0.6718 0.2766 1.0386 0.044 Uiso 0.683(6) 1 calc R U P A 1
H55C H 0.7821 0.3325 1.0501 0.044 Uiso 0.683(6) 1 calc R U P A 1
C56 C 0.8349(4) 0.4433(4) 0.8863(3) 0.0291(11) Uani 0.683(6) 1 d . U P A 1
H56A H 0.8795 0.4649 0.9261 0.044 Uiso 0.683(6) 1 calc R U P A 1
H56B H 0.8259 0.5053 0.8374 0.044 Uiso 0.683(6) 1 calc R U P A 1
H56C H 0.8719 0.3826 0.8649 0.044 Uiso 0.683(6) 1 calc R U P A 1
C54X C 0.7223(9) 0.5347(8) 0.9033(7) 0.029(2) Uani 0.317(6) 1 d . U P A 2
H54D H 0.7563 0.5648 0.9448 0.043 Uiso 0.317(6) 1 calc R U P A 2
H54E H 0.6472 0.5645 0.8990 0.043 Uiso 0.317(6) 1 calc R U P A 2
H54F H 0.7657 0.5544 0.8465 0.043 Uiso 0.317(6) 1 calc R U P A 2
C55X C 0.6540(8) 0.3969(10) 1.0359(7) 0.030(2) Uani 0.317(6) 1 d . U P A 2
H55D H 0.6397 0.3201 1.0638 0.046 Uiso 0.317(6) 1 calc R U P A 2
H55E H 0.5841 0.4381 1.0327 0.046 Uiso 0.317(6) 1 calc R U P A 2
H55F H 0.7009 0.4270 1.0698 0.046 Uiso 0.317(6) 1 calc R U P A 2
C56X C 0.8225(8) 0.3559(9) 0.9455(7) 0.030(2) Uani 0.317(6) 1 d . U P A 2
H56D H 0.8644 0.3960 0.9760 0.045 Uiso 0.317(6) 1 calc R U P A 2
H56E H 0.8623 0.3560 0.8885 0.045 Uiso 0.317(6) 1 calc R U P A 2
H56F H 0.8133 0.2805 0.9791 0.045 Uiso 0.317(6) 1 calc R U P A 2
C1S C 0.1064(7) 0.4696(5) 0.5966(5) 0.108(3) Uani 1 1 d D . . . .
H1S1 H 0.1761 0.4541 0.6232 0.129 Uiso 1 1 calc R U . . .
H1S2 H 0.1020 0.4180 0.5592 0.129 Uiso 1 1 calc R U . . .
Cl1 Cl -0.00469(10) 0.45011(9) 0.67770(7) 0.0574(3) Uani 1 1 d D . . . .
Cl2 Cl 0.10667(16) 0.60294(12) 0.53366(10) 0.0938(6) Uani 1 1 d D . . . .
C3S C 0.5394(6) 0.4216(6) 0.2935(4) 0.0437(18) Uani 0.566(8) 1 d D U P B 1
H3S1 H 0.4769 0.3710 0.3069 0.052 Uiso 0.566(8) 1 calc R U P B 1
H3S2 H 0.5153 0.4889 0.2537 0.052 Uiso 0.566(8) 1 calc R U P B 1
Cl3 Cl 0.5598(4) 0.4553(2) 0.3874(2) 0.0728(12) Uani 0.566(8) 1 d D U P B 1
Cl4 Cl 0.6411(7) 0.3653(10) 0.2393(9) 0.187(4) Uani 0.566(8) 1 d D U P B 1
C3X C 0.580(2) 0.356(2) 0.3082(8) 0.082(7) Uani 0.279(8) 1 d D U P C 2
H3X1 H 0.6099 0.2808 0.3255 0.098 Uiso 0.279(8) 1 calc R U P C 2
H3X2 H 0.4993 0.3539 0.3248 0.098 Uiso 0.279(8) 1 calc R U P C 2
Cl3X Cl 0.6360(13) 0.4359(10) 0.3623(6) 0.125(4) Uani 0.279(8) 1 d D U P C 2
Cl4X Cl 0.6054(5) 0.4005(4) 0.1997(3) 0.0603(18) Uani 0.279(8) 1 d D U P C 2
C3Y C 0.6820(19) 0.371(2) 0.3605(17) 0.052(7) Uani 0.154(8) 1 d D U P D 3
H3Y1 H 0.6899 0.3112 0.4123 0.062 Uiso 0.154(8) 1 calc R U P D 3
H3Y2 H 0.7574 0.3941 0.3350 0.062 Uiso 0.154(8) 1 calc R U P D 3
Cl3Y Cl 0.6195(17) 0.4763(11) 0.3954(9) 0.099(5) Uani 0.154(8) 1 d D U P D 3
Cl4Y Cl 0.6274(9) 0.3167(7) 0.2884(8) 0.062(3) Uani 0.154(8) 1 d D U P D 3


_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 1.395(4) . ?
C1 C6 1.407(4) . ?
C1 C13 1.499(3) . ?
C2 C3 1.398(4) . ?
C2 C7 1.514(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 C8 1.535(3) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.510(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.529(4) . ?
C8 C9 1.539(4) . ?
C8 C11 1.542(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C30 1.400(4) . ?
C13 C14 1.416(4) . ?
C14 C15 1.421(4) . ?
C14 C19 1.437(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.427(4) . ?
C18 C31 1.445(4) . ?
C19 C20 1.413(4) . ?
C20 C21 1.411(4) . ?
C20 C33 1.442(3) . ?
C21 C22 1.415(4) . ?
C21 C30 1.440(4) . ?
C22 C23 1.413(4) . ?
C22 C35 1.438(4) . ?
C23 C24 1.409(4) . ?
C23 C28 1.439(4) . ?
C24 C25 1.426(4) . ?
C24 C37 1.426(4) . ?
C25 C40 1.388(4) . ?
C25 C26 1.440(4) . ?
C26 C27 1.352(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.444(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C29 C30 1.426(4) . ?
C29 H29 0.9500 . ?
C31 C32 1.351(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.441(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C34 C35 1.432(4) . ?
C34 C41 1.498(3) . ?
C35 C36 1.397(4) . ?
C36 C37 1.402(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.418(4) . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(4) . ?
C39 C53 1.531(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.401(4) . ?
C42 C43 1.401(4) . ?
C42 C47 1.512(4) . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(4) . ?
C44 C48 1.536(3) . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 C52 1.510(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.524(4) . ?
C48 C51 1.528(4) . ?
C48 C49 1.542(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56X 1.405(10) . ?
C53 C54 1.458(6) . ?
C53 C55 1.537(5) . ?
C53 C56 1.574(5) . ?
C53 C54X 1.578(10) . ?
C53 C55X 1.688(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C1S Cl2 1.744(6) . ?
C1S Cl1 1.746(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C3S Cl4 1.658(8) . ?
C3S Cl3 1.704(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C3X Cl4X 1.689(13) . ?
C3X Cl3X 1.690(13) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C3Y Cl3Y 1.677(14) . ?
C3Y Cl4Y 1.690(14) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.5(2) . . ?
C2 C1 C13 121.6(2) . . ?
C6 C1 C13 118.8(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 C7 120.3(2) . . ?
C3 C2 C7 120.1(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.1(2) . . ?
C3 C4 C8 123.4(2) . . ?
C5 C4 C8 119.5(2) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C12 119.9(2) . . ?
C1 C6 C12 120.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C4 112.4(2) . . ?
C10 C8 C9 109.0(2) . . ?
C4 C8 C9 109.1(2) . . ?
C10 C8 C11 107.8(2) . . ?
C4 C8 C11 109.3(2) . . ?
C9 C8 C11 109.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C13 C14 120.3(2) . . ?
C30 C13 C1 120.6(2) . . ?
C14 C13 C1 119.1(2) . . ?
C13 C14 C15 122.1(2) . . ?
C13 C14 C19 119.9(2) . . ?
C15 C14 C19 118.0(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 C31 121.8(2) . . ?
C19 C18 C31 118.1(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 C14 119.9(2) . . ?
C18 C19 C14 119.5(2) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 C33 120.1(2) . . ?
C19 C20 C33 120.2(2) . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 C30 120.4(2) . . ?
C22 C21 C30 120.0(2) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 C35 119.7(2) . . ?
C21 C22 C35 120.2(2) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 C28 120.2(2) . . ?
C22 C23 C28 119.8(2) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 C37 120.2(2) . . ?
C25 C24 C37 119.1(2) . . ?
C40 C25 C24 119.5(3) . . ?
C40 C25 C26 122.3(3) . . ?
C24 C25 C26 118.3(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C23 119.7(2) . . ?
C29 C28 C27 122.4(2) . . ?
C23 C28 C27 117.9(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C13 C30 C29 122.1(2) . . ?
C13 C30 C21 119.7(2) . . ?
C29 C30 C21 118.3(2) . . ?
C32 C31 C18 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C18 C31 H31 119.3 . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 C20 120.4(2) . . ?
C32 C33 C20 117.8(2) . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 C41 120.2(2) . . ?
C35 C34 C41 119.6(2) . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 C22 119.2(2) . . ?
C34 C35 C22 119.3(2) . . ?
C35 C36 C37 121.5(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 C24 119.3(2) . . ?
C38 C37 C24 118.9(2) . . ?
C39 C38 C37 122.1(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C53 120.6(3) . . ?
C40 C39 C53 120.9(3) . . ?
C25 C40 C39 121.9(3) . . ?
C25 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C46 119.8(2) . . ?
C42 C41 C34 120.0(2) . . ?
C46 C41 C34 120.2(2) . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 C47 120.5(2) . . ?
C43 C42 C47 120.1(2) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 117.2(2) . . ?
C43 C44 C48 122.9(2) . . ?
C45 C44 C48 119.9(2) . . ?
C44 C45 C46 122.5(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C41 119.0(2) . . ?
C45 C46 C52 119.9(2) . . ?
C41 C46 C52 121.1(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C51 109.6(3) . . ?
C50 C48 C44 112.8(2) . . ?
C51 C48 C44 109.5(2) . . ?
C50 C48 C49 108.2(3) . . ?
C51 C48 C49 108.1(3) . . ?
C44 C48 C49 108.5(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56X C53 C39 116.3(5) . . ?
C54 C53 C39 110.0(3) . . ?
C54 C53 C55 114.6(4) . . ?
C39 C53 C55 106.9(3) . . ?
C54 C53 C56 108.9(3) . . ?
C39 C53 C56 111.0(3) . . ?
C55 C53 C56 105.3(3) . . ?
C56X C53 C54X 113.8(6) . . ?
C39 C53 C54X 107.4(4) . . ?
C56X C53 C55X 106.1(6) . . ?
C39 C53 C55X 112.9(4) . . ?
C54X C53 C55X 99.1(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54X H54D 109.5 . . ?
C53 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C53 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C53 C55X H55D 109.5 . . ?
C53 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C53 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C53 C56X H56D 109.5 . . ?
C53 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C53 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
Cl2 C1S Cl1 111.1(3) . . ?
Cl2 C1S H1S1 109.4 . . ?
Cl1 C1S H1S1 109.4 . . ?
Cl2 C1S H1S2 109.4 . . ?
Cl1 C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl4 C3S Cl3 120.1(6) . . ?
Cl4 C3S H3S1 107.3 . . ?
Cl3 C3S H3S1 107.3 . . ?
Cl4 C3S H3S2 107.3 . . ?
Cl3 C3S H3S2 107.3 . . ?
H3S1 C3S H3S2 106.9 . . ?
Cl4X C3X Cl3X 112.8(11) . . ?
Cl4X C3X H3X1 109.0 . . ?
Cl3X C3X H3X1 109.0 . . ?
Cl4X C3X H3X2 109.0 . . ?
Cl3X C3X H3X2 109.0 . . ?
H3X1 C3X H3X2 107.8 . . ?
Cl3Y C3Y Cl4Y 120.8(14) . . ?
Cl3Y C3Y H3Y1 107.1 . . ?
Cl4Y C3Y H3Y1 107.1 . . ?
Cl3Y C3Y H3Y2 107.1 . . ?
Cl4Y C3Y H3Y2 107.1 . . ?
H3Y1 C3Y H3Y2 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(4) . . . . ?
C13 C1 C2 C3 -177.4(2) . . . . ?
C6 C1 C2 C7 178.9(3) . . . . ?
C13 C1 C2 C7 1.4(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 -178.5(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 C4 C8 179.6(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C8 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C12 -179.9(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C13 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C12 179.6(2) . . . . ?
C13 C1 C6 C12 -2.8(4) . . . . ?
C3 C4 C8 C10 -3.9(4) . . . . ?
C5 C4 C8 C10 176.4(2) . . . . ?
C3 C4 C8 C9 117.2(3) . . . . ?
C5 C4 C8 C9 -62.6(3) . . . . ?
C3 C4 C8 C11 -123.5(3) . . . . ?
C5 C4 C8 C11 56.7(3) . . . . ?
C2 C1 C13 C30 -96.1(3) . . . . ?
C6 C1 C13 C30 86.3(3) . . . . ?
C2 C1 C13 C14 86.9(3) . . . . ?
C6 C1 C13 C14 -90.7(3) . . . . ?
C30 C13 C14 C15 178.0(2) . . . . ?
C1 C13 C14 C15 -5.0(4) . . . . ?
C30 C13 C14 C19 -2.4(4) . . . . ?
C1 C13 C14 C19 174.6(2) . . . . ?
C13 C14 C15 C16 -178.5(3) . . . . ?
C19 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C16 C17 C18 C31 -176.8(3) . . . . ?
C17 C18 C19 C20 -179.1(2) . . . . ?
C31 C18 C19 C20 -0.9(4) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C31 C18 C19 C14 177.8(2) . . . . ?
C13 C14 C19 C20 -2.1(4) . . . . ?
C15 C14 C19 C20 177.5(2) . . . . ?
C13 C14 C19 C18 179.3(2) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C18 C19 C20 C21 -177.0(2) . . . . ?
C14 C19 C20 C21 4.4(4) . . . . ?
C18 C19 C20 C33 2.9(4) . . . . ?
C14 C19 C20 C33 -175.7(2) . . . . ?
C19 C20 C21 C22 177.4(2) . . . . ?
C33 C20 C21 C22 -2.5(4) . . . . ?
C19 C20 C21 C30 -2.3(4) . . . . ?
C33 C20 C21 C30 177.8(2) . . . . ?
C20 C21 C22 C23 -176.1(2) . . . . ?
C30 C21 C22 C23 3.5(4) . . . . ?
C20 C21 C22 C35 3.7(4) . . . . ?
C30 C21 C22 C35 -176.6(2) . . . . ?
C21 C22 C23 C24 176.8(2) . . . . ?
C35 C22 C23 C24 -3.0(4) . . . . ?
C21 C22 C23 C28 -1.8(4) . . . . ?
C35 C22 C23 C28 178.4(2) . . . . ?
C22 C23 C24 C25 -176.3(2) . . . . ?
C28 C23 C24 C25 2.3(4) . . . . ?
C22 C23 C24 C37 2.5(4) . . . . ?
C28 C23 C24 C37 -178.9(2) . . . . ?
C23 C24 C25 C40 177.2(2) . . . . ?
C37 C24 C25 C40 -1.6(4) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C37 C24 C25 C26 179.0(2) . . . . ?
C40 C25 C26 C27 -179.1(3) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C24 C23 C28 C29 -179.9(2) . . . . ?
C22 C23 C28 C29 -1.3(4) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
C22 C23 C28 C27 178.1(2) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C23 C28 C29 C30 2.7(4) . . . . ?
C27 C28 C29 C30 -176.7(2) . . . . ?
C14 C13 C30 C29 -175.1(2) . . . . ?
C1 C13 C30 C29 7.9(4) . . . . ?
C14 C13 C30 C21 4.6(4) . . . . ?
C1 C13 C30 C21 -172.5(2) . . . . ?
C28 C29 C30 C13 178.8(2) . . . . ?
C28 C29 C30 C21 -0.9(4) . . . . ?
C20 C21 C30 C13 -2.2(4) . . . . ?
C22 C21 C30 C13 178.1(2) . . . . ?
C20 C21 C30 C29 177.5(2) . . . . ?
C22 C21 C30 C29 -2.2(4) . . . . ?
C17 C18 C31 C32 176.3(3) . . . . ?
C19 C18 C31 C32 -1.9(4) . . . . ?
C18 C31 C32 C33 2.5(4) . . . . ?
C31 C32 C33 C34 178.7(2) . . . . ?
C31 C32 C33 C20 -0.4(4) . . . . ?
C21 C20 C33 C34 -1.5(4) . . . . ?
C19 C20 C33 C34 178.6(2) . . . . ?
C21 C20 C33 C32 177.6(2) . . . . ?
C19 C20 C33 C32 -2.3(4) . . . . ?
C32 C33 C34 C35 -174.8(2) . . . . ?
C20 C33 C34 C35 4.3(4) . . . . ?
C32 C33 C34 C41 4.5(4) . . . . ?
C20 C33 C34 C41 -176.4(2) . . . . ?
C33 C34 C35 C36 175.0(2) . . . . ?
C41 C34 C35 C36 -4.3(4) . . . . ?
C33 C34 C35 C22 -3.1(4) . . . . ?
C41 C34 C35 C22 177.7(2) . . . . ?
C23 C22 C35 C36 0.8(4) . . . . ?
C21 C22 C35 C36 -179.0(2) . . . . ?
C23 C22 C35 C34 178.9(2) . . . . ?
C21 C22 C35 C34 -1.0(4) . . . . ?
C34 C35 C36 C37 -176.1(2) . . . . ?
C22 C35 C36 C37 2.0(4) . . . . ?
C35 C36 C37 C38 174.9(2) . . . . ?
C35 C36 C37 C24 -2.5(4) . . . . ?
C23 C24 C37 C36 0.2(4) . . . . ?
C25 C24 C37 C36 179.1(2) . . . . ?
C23 C24 C37 C38 -177.2(2) . . . . ?
C25 C24 C37 C38 1.6(4) . . . . ?
C36 C37 C38 C39 -177.6(2) . . . . ?
C24 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 C40 -1.2(4) . . . . ?
C37 C38 C39 C53 178.0(2) . . . . ?
C24 C25 C40 C39 0.2(4) . . . . ?
C26 C25 C40 C39 179.6(3) . . . . ?
C38 C39 C40 C25 1.2(4) . . . . ?
C53 C39 C40 C25 -178.0(3) . . . . ?
C33 C34 C41 C42 -94.2(3) . . . . ?
C35 C34 C41 C42 85.1(3) . . . . ?
C33 C34 C41 C46 84.2(3) . . . . ?
C35 C34 C41 C46 -96.5(3) . . . . ?
C46 C41 C42 C43 -3.3(4) . . . . ?
C34 C41 C42 C43 175.2(2) . . . . ?
C46 C41 C42 C47 176.8(2) . . . . ?
C34 C41 C42 C47 -4.8(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C47 C42 C43 C44 -180.0(2) . . . . ?
C42 C43 C44 C45 2.9(4) . . . . ?
C42 C43 C44 C48 -175.8(2) . . . . ?
C43 C44 C45 C46 -3.0(4) . . . . ?
C48 C44 C45 C46 175.8(2) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C44 C45 C46 C52 -179.8(2) . . . . ?
C42 C41 C46 C45 3.2(4) . . . . ?
C34 C41 C46 C45 -175.2(2) . . . . ?
C42 C41 C46 C52 -177.1(2) . . . . ?
C34 C41 C46 C52 4.5(4) . . . . ?
C43 C44 C48 C50 -1.1(4) . . . . ?
C45 C44 C48 C50 -179.9(3) . . . . ?
C43 C44 C48 C51 -123.5(3) . . . . ?
C45 C44 C48 C51 57.8(3) . . . . ?
C43 C44 C48 C49 118.7(3) . . . . ?
C45 C44 C48 C49 -60.0(3) . . . . ?
C38 C39 C53 C56X 127.4(6) . . . . ?
C40 C39 C53 C56X -53.3(6) . . . . ?
C38 C39 C53 C54 -57.0(4) . . . . ?
C40 C39 C53 C54 122.3(4) . . . . ?
C38 C39 C53 C55 68.0(4) . . . . ?
C40 C39 C53 C55 -112.7(3) . . . . ?
C38 C39 C53 C56 -177.6(3) . . . . ?
C40 C39 C53 C56 1.6(4) . . . . ?
C38 C39 C53 C54X -103.7(5) . . . . ?
C40 C39 C53 C54X 75.5(5) . . . . ?
C38 C39 C53 C55X 4.5(6) . . . . ?
C40 C39 C53 C55X -176.3(5) . . . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_I259
_database_code_depnum_ccdc_archive 'CCDC 1854549'
loop_
_audit_author_name
_audit_author_address
'GU YANWEI'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2018-07-09 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H96'
_chemical_formula_weight         1249.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8073(9)
_cell_length_b                   15.3067(11)
_cell_length_c                   17.2865(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.551(4)
_cell_angle_gamma                90
_cell_volume                     3621.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      70.13

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4002
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Ventuue'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25252
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.229
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6289
_reflns_number_gt                4785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1791P)²+1.8420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6289
_refine_ls_number_parameters     475
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.10768(18) 0.76065(18) 0.44972(14) 0.0236(6) Uani 1 1 d . . . . .
C2 C -0.17384(19) 0.81405(18) 0.39963(14) 0.0250(6) Uani 1 1 d . . . . .
C3 C -0.1785(2) 0.90294(19) 0.41296(16) 0.0310(6) Uani 1 1 d . . . . .
H3 H -0.2219 0.9383 0.3791 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1191(2) 0.94145(19) 0.47647(18) 0.0325(6) Uani 1 1 d . . . . .
H4 H -0.1232 1.0025 0.4853 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0554(2) 0.89160(19) 0.52564(16) 0.0295(6) Uani 1 1 d . . . . .
H5 H -0.0172 0.9186 0.5688 0.035 Uiso 1 1 calc R U . . .
C6 C -0.04569(18) 0.80105(19) 0.51341(14) 0.0243(6) Uani 1 1 d . . . . .
C7 C 0.02040(18) 0.74846(19) 0.56303(14) 0.0239(6) Uani 1 1 d . . . . .
C8 C 0.02749(18) 0.65830(18) 0.54963(13) 0.0223(6) Uani 1 1 d . . . . .
C9 C -0.03703(18) 0.61785(18) 0.48695(13) 0.0218(5) Uani 1 1 d . . . . .
C10 C -0.10325(18) 0.66961(17) 0.43792(13) 0.0209(5) Uani 1 1 d . . . . .
C11 C -0.03312(18) 0.52621(17) 0.47583(14) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.09440(19) 0.60469(18) 0.59655(14) 0.0236(6) Uani 1 1 d . . . . .
H12 H 0.1381 0.6311 0.6368 0.028 Uiso 1 1 calc R U . . .
C13 C 0.09904(18) 0.51459(18) 0.58627(14) 0.0229(6) Uani 1 1 d . . . . .
C14 C 0.16682(18) 0.46115(18) 0.63475(14) 0.0236(6) Uani 1 1 d . . . . .
C15 C 0.16902(18) 0.37108(18) 0.62429(14) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.23447(19) 0.31558(19) 0.67316(14) 0.0255(6) Uani 1 1 d . . . . .
H16 H 0.2772 0.3411 0.7146 0.031 Uiso 1 1 calc R U . . .
C17 C 0.23762(19) 0.22845(19) 0.66259(15) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.2824 0.1943 0.6964 0.033 Uiso 1 1 calc R U . . .
C18 C 0.07893(19) 0.79020(18) 0.63215(14) 0.0239(6) Uani 1 1 d . . . . .
C19 C 0.04038(19) 0.79397(19) 0.70320(15) 0.0275(6) Uani 1 1 d . . . . .
C20 C 0.0903(2) 0.8396(2) 0.76564(15) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.0638 0.8417 0.8136 0.035 Uiso 1 1 calc R U . . .
C21 C 0.17825(19) 0.88244(18) 0.75998(15) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.21682(18) 0.87465(18) 0.69021(15) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.2780 0.9012 0.6858 0.029 Uiso 1 1 calc R U . . .
C23 C 0.16935(19) 0.82939(18) 0.62644(14) 0.0253(6) Uani 1 1 d . . . . .
C24 C -0.0551(2) 0.7505(3) 0.71232(18) 0.0417(8) Uani 1 1 d . . . . .
H24A H -0.0647 0.7507 0.7675 0.063 Uiso 1 1 calc R U . . .
H24B H -0.0543 0.6902 0.6935 0.063 Uiso 1 1 calc R U . . .
H24C H -0.1087 0.7825 0.6819 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2153(2) 0.8211(2) 0.55225(16) 0.0362(7) Uani 1 1 d . . . . .
H25A H 0.2691 0.8630 0.5532 0.054 Uiso 1 1 calc R U . . .
H25B H 0.1662 0.8333 0.5073 0.054 Uiso 1 1 calc R U . . .
H25C H 0.2405 0.7617 0.5481 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2257(2) 0.9376(2) 0.82838(17) 0.0347(7) Uani 1 1 d . . . . .
C27 C 0.1638(3) 1.0207(3) 0.8333(3) 0.0592(11) Uani 1 1 d . . . . .
H27A H 0.1939 1.0575 0.8762 0.089 Uiso 1 1 calc R U . . .
H27B H 0.0977 1.0043 0.8427 0.089 Uiso 1 1 calc R U . . .
H27C H 0.1603 1.0530 0.7841 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2311(3) 0.8861(3) 0.90488(19) 0.0622(12) Uani 1 1 d . . . . .
H28A H 0.2666 0.9205 0.9473 0.093 Uiso 1 1 calc R U . . .
H28B H 0.2653 0.8308 0.8996 0.093 Uiso 1 1 calc R U . . .
H28C H 0.1648 0.8742 0.9166 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3293(2) 0.9664(2) 0.81760(19) 0.0400(8) Uani 1 1 d . . . . .
H29A H 0.3582 0.9988 0.8638 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3267 1.0041 0.7715 0.060 Uiso 1 1 calc R U . . .
H29C H 0.3693 0.9149 0.8106 0.060 Uiso 1 1 calc R U . . .
C30 C 0.23838(19) 0.50327(18) 0.69673(14) 0.0241(6) Uani 1 1 d . . . . .
C31 C 0.2099(2) 0.53132(19) 0.76794(15) 0.0275(6) Uani 1 1 d . . . . .
C32 C 0.2793(2) 0.56908(19) 0.82437(14) 0.0269(6) Uani 1 1 d . . . . .
H32 H 0.2597 0.5868 0.8726 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3762(2) 0.58153(18) 0.81215(14) 0.0259(6) Uani 1 1 d . . . . .
C34 C 0.40263(19) 0.55386(18) 0.74112(15) 0.0259(6) Uani 1 1 d . . . . .
H34 H 0.4683 0.5615 0.7316 0.031 Uiso 1 1 calc R U . . .
C35 C 0.33555(19) 0.51508(18) 0.68313(14) 0.0255(6) Uani 1 1 d . . . . .
C36 C 0.1065(2) 0.5195(2) 0.78503(17) 0.0369(7) Uani 1 1 d . . . . .
H36A H 0.1030 0.5330 0.8400 0.055 Uiso 1 1 calc R U . . .
H36B H 0.0860 0.4590 0.7743 0.055 Uiso 1 1 calc R U . . .
H36C H 0.0631 0.5590 0.7519 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3707(2) 0.4842(2) 0.60851(16) 0.0318(6) Uani 1 1 d . . . . .
H37A H 0.4328 0.5128 0.6026 0.048 Uiso 1 1 calc R U . . .
H37B H 0.3220 0.4991 0.5640 0.048 Uiso 1 1 calc R U . . .
H37C H 0.3800 0.4207 0.6106 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4509(2) 0.6241(2) 0.87429(16) 0.0353(7) Uani 1 1 d D . . . .
C39 C 0.4859(4) 0.7118(4) 0.8399(3) 0.0442(15) Uani 0.619(7) 1 d D . P A 1
H39A H 0.5360 0.7389 0.8778 0.066 Uiso 0.619(7) 1 calc R U P A 1
H39B H 0.4302 0.7516 0.8289 0.066 Uiso 0.619(7) 1 calc R U P A 1
H39C H 0.5133 0.6996 0.7915 0.066 Uiso 0.619(7) 1 calc R U P A 1
C40 C 0.4180(4) 0.6411(4) 0.9496(2) 0.0355(14) Uani 0.619(7) 1 d D . P A 1
H40A H 0.4718 0.6662 0.9853 0.053 Uiso 0.619(7) 1 calc R U P A 1
H40B H 0.3969 0.5863 0.9713 0.053 Uiso 0.619(7) 1 calc R U P A 1
H40C H 0.3632 0.6823 0.9427 0.053 Uiso 0.619(7) 1 calc R U P A 1
C41 C 0.5460(4) 0.5658(5) 0.8859(3) 0.0502(18) Uani 0.619(7) 1 d D . P A 1
H41A H 0.5961 0.5945 0.9227 0.075 Uiso 0.619(7) 1 calc R U P A 1
H41B H 0.5705 0.5580 0.8357 0.075 Uiso 0.619(7) 1 calc R U P A 1
H41C H 0.5305 0.5086 0.9067 0.075 Uiso 0.619(7) 1 calc R U P A 1
C39X C 0.4056(6) 0.7139(5) 0.8941(4) 0.039(2) Uani 0.381(7) 1 d D . P A 2
H39D H 0.4480 0.7420 0.9368 0.058 Uiso 0.381(7) 1 calc R U P A 2
H39E H 0.3408 0.7041 0.9100 0.058 Uiso 0.381(7) 1 calc R U P A 2
H39F H 0.3994 0.7516 0.8480 0.058 Uiso 0.381(7) 1 calc R U P A 2
C40X C 0.4466(6) 0.5686(5) 0.9519(4) 0.037(2) Uani 0.381(7) 1 d D . P A 2
H40D H 0.4908 0.5944 0.9948 0.056 Uiso 0.381(7) 1 calc R U P A 2
H40E H 0.4667 0.5083 0.9434 0.056 Uiso 0.381(7) 1 calc R U P A 2
H40F H 0.3797 0.5689 0.9651 0.056 Uiso 0.381(7) 1 calc R U P A 2
C41X C 0.5465(5) 0.6305(7) 0.8550(5) 0.042(2) Uani 0.381(7) 1 d D . P A 2
H41D H 0.5709 0.5720 0.8450 0.063 Uiso 0.381(7) 1 calc R U P A 2
H41E H 0.5890 0.6573 0.8984 0.063 Uiso 0.381(7) 1 calc R U P A 2
H41F H 0.5463 0.6666 0.8082 0.063 Uiso 0.381(7) 1 calc R U P A 2
C1S C 0.5533(2) 0.7928(2) 0.6385(2) 0.0424(8) Uani 1 1 d . . . B 2
C2S C 0.5282(3) 0.7103(2) 0.60590(19) 0.0430(8) Uani 1 1 d . . . B 2
H2S H 0.4707 0.6820 0.6177 0.052 Uiso 1 1 calc R U . B 2
C3S C 0.5859(3) 0.6697(2) 0.55702(18) 0.0422(8) Uani 1 1 d . . . B 2
H3S H 0.5677 0.6142 0.5352 0.051 Uiso 1 1 calc R U . B 2
C4S C 0.6692(3) 0.7098(3) 0.54024(19) 0.0466(8) Uani 1 1 d . . . B 2
H4S H 0.7090 0.6823 0.5066 0.056 Uiso 1 1 calc R U . B 2
C5S C 0.6955(2) 0.7916(2) 0.57287(18) 0.0426(8) Uani 1 1 d . . . B 2
H5S H 0.7535 0.8193 0.5615 0.051 Uiso 1 1 calc R U . B 2
C6S C 0.6380(2) 0.8319(2) 0.62119(18) 0.0403(7) Uani 1 1 d . . . B 2
H6S H 0.6567 0.8873 0.6430 0.048 Uiso 1 1 calc R U . B 2
C7S C 0.4887(4) 0.8375(4) 0.6877(4) 0.0913(19) Uani 1 1 d . . . B 2
H7X H 0.4308 0.8013 0.6912 0.137 Uiso 1 1 calc R U . B 2
H7Y H 0.4684 0.8940 0.6644 0.137 Uiso 1 1 calc R U . B 2
H7Z H 0.5240 0.8466 0.7400 0.137 Uiso 1 1 calc R U . 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
C1 C10 1.411(4) . ?
C1 C2 1.430(4) . ?
C1 C6 1.442(4) . ?
C2 C3 1.383(4) . ?
C2 C17 1.451(4) 3_566 ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(4) . ?
C7 C8 1.405(4) . ?
C7 C18 1.495(3) . ?
C8 C12 1.410(4) . ?
C8 C9 1.448(3) . ?
C9 C10 1.407(4) . ?
C9 C11 1.418(4) . ?
C10 C15 1.453(3) 3_566 ?
C11 C11 1.406(5) 3_566 ?
C11 C13 1.454(4) 3_566 ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(4) . ?
C13 C11 1.454(4) 3_566 ?
C14 C15 1.391(4) . ?
C14 C30 1.504(3) . ?
C15 C16 1.432(4) . ?
C15 C10 1.453(3) 3_566 ?
C16 C17 1.348(4) . ?
C16 H16 0.9500 . ?
C17 C2 1.451(4) 3_566 ?
C17 H17 0.9500 . ?
C18 C23 1.400(4) . ?
C18 C19 1.402(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.504(4) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.528(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.509(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.532(4) . ?
C26 C28 1.532(5) . ?
C26 C27 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.404(4) . ?
C30 C31 1.407(4) . ?
C31 C32 1.399(4) . ?
C31 C36 1.507(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 C38 1.534(4) . ?
C34 C35 1.404(4) . ?
C34 H34 0.9500 . ?
C35 C37 1.512(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41X 1.407(7) . ?
C38 C40 1.457(5) . ?
C38 C39X 1.567(7) . ?
C38 C39 1.570(6) . ?
C38 C41 1.578(6) . ?
C38 C40X 1.596(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39X H39D 0.9800 . ?
C39X H39E 0.9800 . ?
C39X H39F 0.9800 . ?
C40X H40D 0.9800 . ?
C40X H40E 0.9800 . ?
C40X H40F 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C1S C6S 1.381(5) . ?
C1S C2S 1.407(5) . ?
C1S C7S 1.478(6) . ?
C2S C3S 1.382(5) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.368(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.402(5) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.372(5) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7X 0.9800 . ?
C7S H7Y 0.9800 . ?
C7S H7Z 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
C10 C1 C2 120.9(2) . . ?
C10 C1 C6 120.1(2) . . ?
C2 C1 C6 119.0(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C17 121.8(2) . 3_566 ?
C1 C2 C17 118.0(2) . 3_566 ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 C1 118.5(2) . . ?
C7 C6 C1 119.3(3) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 C18 120.6(2) . . ?
C6 C7 C18 118.6(2) . . ?
C7 C8 C12 122.1(2) . . ?
C7 C8 C9 119.6(2) . . ?
C12 C8 C9 118.3(2) . . ?
C10 C9 C11 120.6(2) . . ?
C10 C9 C8 119.8(2) . . ?
C11 C9 C8 119.6(2) . . ?
C9 C10 C1 120.4(2) . . ?
C9 C10 C15 119.9(2) . 3_566 ?
C1 C10 C15 119.7(2) . 3_566 ?
C11 C11 C9 121.2(3) 3_566 . ?
C11 C11 C13 119.3(3) 3_566 3_566 ?
C9 C11 C13 119.6(2) . 3_566 ?
C13 C12 C8 122.7(2) . . ?
C13 C12 H12 118.6 . . ?
C8 C12 H12 118.6 . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 C11 119.0(2) . 3_566 ?
C14 C13 C11 119.0(2) . 3_566 ?
C15 C14 C13 121.0(2) . . ?
C15 C14 C30 119.6(2) . . ?
C13 C14 C30 119.4(2) . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 C10 119.9(2) . 3_566 ?
C16 C15 C10 117.8(2) . 3_566 ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C2 121.1(2) . 3_566 ?
C16 C17 H17 119.4 . . ?
C2 C17 H17 119.4 3_566 . ?
C23 C18 C19 119.3(2) . . ?
C23 C18 C7 121.3(2) . . ?
C19 C18 C7 119.3(2) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 C24 119.6(2) . . ?
C18 C19 C24 120.8(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C26 123.1(2) . . ?
C20 C21 C26 119.6(2) . . ?
C21 C22 C23 122.5(2) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C18 119.3(2) . . ?
C22 C23 C25 120.6(2) . . ?
C18 C23 C25 120.2(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C29 112.2(2) . . ?
C21 C26 C28 110.6(3) . . ?
C29 C26 C28 108.2(3) . . ?
C21 C26 C27 108.3(3) . . ?
C29 C26 C27 107.6(3) . . ?
C28 C26 C27 110.0(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.3(2) . . ?
C35 C30 C14 119.3(2) . . ?
C31 C30 C14 121.4(2) . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 C36 119.5(2) . . ?
C30 C31 C36 121.0(2) . . ?
C33 C32 C31 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 117.4(2) . . ?
C34 C33 C38 121.1(2) . . ?
C32 C33 C38 121.5(2) . . ?
C33 C34 C35 122.2(2) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C34 119.3(2) . . ?
C30 C35 C37 121.6(2) . . ?
C34 C35 C37 119.1(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41X C38 C33 115.5(4) . . ?
C40 C38 C33 116.2(3) . . ?
C41X C38 C39X 113.9(5) . . ?
C33 C38 C39X 105.9(3) . . ?
C40 C38 C39 109.4(3) . . ?
C33 C38 C39 108.1(3) . . ?
C40 C38 C41 109.8(3) . . ?
C33 C38 C41 108.7(3) . . ?
C39 C38 C41 103.9(4) . . ?
C41X C38 C40X 112.1(5) . . ?
C33 C38 C40X 105.5(3) . . ?
C39X C38 C40X 102.9(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39X H39D 109.5 . . ?
C38 C39X H39E 109.5 . . ?
H39D C39X H39E 109.5 . . ?
C38 C39X H39F 109.5 . . ?
H39D C39X H39F 109.5 . . ?
H39E C39X H39F 109.5 . . ?
C38 C40X H40D 109.5 . . ?
C38 C40X H40E 109.5 . . ?
H40D C40X H40E 109.5 . . ?
C38 C40X H40F 109.5 . . ?
H40D C40X H40F 109.5 . . ?
H40E C40X H40F 109.5 . . ?
C38 C41X H41D 109.5 . . ?
C38 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C38 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C6S C1S C2S 118.2(3) . . ?
C6S C1S C7S 121.1(4) . . ?
C2S C1S C7S 120.7(4) . . ?
C3S C2S C1S 121.1(3) . . ?
C3S C2S H2S 119.4 . . ?
C1S C2S H2S 119.4 . . ?
C4S C3S C2S 119.8(3) . . ?
C4S C3S H3S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C3S C4S C5S 119.7(3) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 120.4(3) . . ?
C6S C5S H5S 119.8 . . ?
C4S C5S H5S 119.8 . . ?
C5S C6S C1S 120.8(3) . . ?
C5S C6S H6S 119.6 . . ?
C1S C6S H6S 119.6 . . ?
C1S C7S H7X 109.5 . . ?
C1S C7S H7Y 109.5 . . ?
H7X C7S H7Y 109.5 . . ?
C1S C7S H7Z 109.5 . . ?
H7X C7S H7Z 109.5 . . ?
H7Y C7S H7Z 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
C10 C1 C2 C3 178.8(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C10 C1 C2 C17 1.3(4) . . . 3_566 ?
C6 C1 C2 C17 -178.1(2) . . . 3_566 ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C17 C2 C3 C4 176.6(3) 3_566 . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C4 C5 C6 C1 -2.8(4) . . . . ?
C10 C1 C6 C5 -177.0(2) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C10 C1 C6 C7 0.9(4) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C1 C6 C7 C8 1.5(4) . . . . ?
C5 C6 C7 C18 2.2(4) . . . . ?
C1 C6 C7 C18 -175.6(2) . . . . ?
C6 C7 C8 C12 178.2(2) . . . . ?
C18 C7 C8 C12 -4.8(4) . . . . ?
C6 C7 C8 C9 -3.3(4) . . . . ?
C18 C7 C8 C9 173.8(2) . . . . ?
C7 C8 C9 C10 2.8(4) . . . . ?
C12 C8 C9 C10 -178.6(2) . . . . ?
C7 C8 C9 C11 -176.9(2) . . . . ?
C12 C8 C9 C11 1.7(4) . . . . ?
C11 C9 C10 C1 179.3(2) . . . . ?
C8 C9 C10 C1 -0.4(4) . . . . ?
C11 C9 C10 C15 0.6(4) . . . 3_566 ?
C8 C9 C10 C15 -179.1(2) . . . 3_566 ?
C2 C1 C10 C9 179.2(2) . . . . ?
C6 C1 C10 C9 -1.4(4) . . . . ?
C2 C1 C10 C15 -2.1(4) . . . 3_566 ?
C6 C1 C10 C15 177.3(2) . . . 3_566 ?
C10 C9 C11 C11 179.7(3) . . . 3_566 ?
C8 C9 C11 C11 -0.7(4) . . . 3_566 ?
C10 C9 C11 C13 -0.7(4) . . . 3_566 ?
C8 C9 C11 C13 179.0(2) . . . 3_566 ?
C7 C8 C12 C13 176.9(2) . . . . ?
C9 C8 C12 C13 -1.7(4) . . . . ?
C8 C12 C13 C14 -179.5(2) . . . . ?
C8 C12 C13 C11 0.7(4) . . . 3_566 ?
C12 C13 C14 C15 178.9(2) . . . . ?
C11 C13 C14 C15 -1.3(4) 3_566 . . . ?
C12 C13 C14 C30 -2.6(4) . . . . ?
C11 C13 C14 C30 177.2(2) 3_566 . . . ?
C13 C14 C15 C16 -178.4(2) . . . . ?
C30 C14 C15 C16 3.0(4) . . . . ?
C13 C14 C15 C10 1.5(4) . . . 3_566 ?
C30 C14 C15 C10 -177.0(2) . . . 3_566 ?
C14 C15 C16 C17 -179.2(3) . . . . ?
C10 C15 C16 C17 0.9(4) 3_566 . . . ?
C15 C16 C17 C2 -0.1(4) . . . 3_566 ?
C8 C7 C18 C23 94.8(3) . . . . ?
C6 C7 C18 C23 -88.0(3) . . . . ?
C8 C7 C18 C19 -88.3(3) . . . . ?
C6 C7 C18 C19 88.8(3) . . . . ?
C23 C18 C19 C20 2.8(4) . . . . ?
C7 C18 C19 C20 -174.1(3) . . . . ?
C23 C18 C19 C24 -178.3(3) . . . . ?
C7 C18 C19 C24 4.8(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C24 C19 C20 C21 -178.8(3) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C19 C20 C21 C26 175.2(3) . . . . ?
C20 C21 C22 C23 2.6(4) . . . . ?
C26 C21 C22 C23 -175.3(3) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C21 C22 C23 C25 -178.7(3) . . . . ?
C19 C18 C23 C22 -2.9(4) . . . . ?
C7 C18 C23 C22 173.9(2) . . . . ?
C19 C18 C23 C25 176.0(3) . . . . ?
C7 C18 C23 C25 -7.2(4) . . . . ?
C22 C21 C26 C29 -12.0(4) . . . . ?
C20 C21 C26 C29 170.2(3) . . . . ?
C22 C21 C26 C28 -132.9(3) . . . . ?
C20 C21 C26 C28 49.3(4) . . . . ?
C22 C21 C26 C27 106.6(3) . . . . ?
C20 C21 C26 C27 -71.3(4) . . . . ?
C15 C14 C30 C35 76.8(3) . . . . ?
C13 C14 C30 C35 -101.8(3) . . . . ?
C15 C14 C30 C31 -103.4(3) . . . . ?
C13 C14 C30 C31 78.1(3) . . . . ?
C35 C30 C31 C32 -1.1(4) . . . . ?
C14 C30 C31 C32 179.1(2) . . . . ?
C35 C30 C31 C36 -179.7(3) . . . . ?
C14 C30 C31 C36 0.5(4) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C36 C31 C32 C33 179.8(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C32 C33 C38 179.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C38 C33 C34 C35 -179.7(3) . . . . ?
C31 C30 C35 C34 0.6(4) . . . . ?
C14 C30 C35 C34 -179.6(2) . . . . ?
C31 C30 C35 C37 178.5(3) . . . . ?
C14 C30 C35 C37 -1.7(4) . . . . ?
C33 C34 C35 C30 -0.2(4) . . . . ?
C33 C34 C35 C37 -178.1(3) . . . . ?
C34 C33 C38 C41X -1.6(6) . . . . ?
C32 C33 C38 C41X 178.4(5) . . . . ?
C34 C33 C38 C40 -173.1(3) . . . . ?
C32 C33 C38 C40 6.9(5) . . . . ?
C34 C33 C38 C39X 125.4(4) . . . . ?
C32 C33 C38 C39X -54.5(5) . . . . ?
C34 C33 C38 C39 63.5(4) . . . . ?
C32 C33 C38 C39 -116.4(3) . . . . ?
C34 C33 C38 C41 -48.7(4) . . . . ?
C32 C33 C38 C41 131.4(4) . . . . ?
C34 C33 C38 C40X -126.0(4) . . . . ?
C32 C33 C38 C40X 54.1(4) . . . . ?
C6S C1S C2S C3S -0.9(5) . . . . ?
C7S C1S C2S C3S 177.1(4) . . . . ?
C1S C2S C3S C4S 0.5(5) . . . . ?
C2S C3S C4S C5S 0.1(5) . . . . ?
C3S C4S C5S C6S -0.3(5) . . . . ?
C4S C5S C6S C1S -0.1(5) . . . . ?
C2S C1S C6S C5S 0.7(5) . . . . ?
C7S C1S C6S C5S -177.3(4) . . . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.111

