# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_spirom-hbc-8c4
_database_code_depnum_ccdc_archive 'CCDC 1848515'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
# data_spirohbc

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C117 H96, x(C5 H14)'
_chemical_formula_sum            'C132 H129.50'
_chemical_formula_weight         1715.85

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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.9930(13)
_cell_length_b                   17.0469(8)
_cell_length_c                   30.788(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.228(5)
_cell_angle_gamma                90
_cell_volume                     11017.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      61.7

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_F_000             3686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_T_max  0.9927
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1190
0 0 -1 0.1190
-1 0 0 0.0120
1 0 0 0.0120
0 -1 0 0.0100
0 1 0 0.0100

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec microSource Cu'
_diffrn_source_voltage           45
_diffrn_source_current           0.650
_diffrn_source_power             0.029
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 654 frames, detector distance = 40 mm
;
_diffrn_reflns_number            35282
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_av_R_equivalents  0.2039
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.870
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9886
_reflns_number_gt                3083
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXT-2014'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9886
_refine_ls_number_parameters     604
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.3471
_refine_ls_R_factor_gt           0.2358
_refine_ls_wR_factor_ref         0.6109
_refine_ls_wR_factor_gt          0.5136
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_restrained_S_all      1.511
_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 0.250000 0.6907(9) 0.500000 0.093(4) Uani 1 2 d S T P . .
C2 C 0.2851(5) 0.6401(6) 0.4672(4) 0.099(3) Uani 1 1 d . . . . .
C3 C 0.3250(5) 0.5744(7) 0.4696(3) 0.103(3) Uani 1 1 d . . . . .
H3 H 0.339351 0.555763 0.496980 0.124 Uiso 1 1 calc R U . . .
C4 C 0.3438(5) 0.5358(7) 0.4310(4) 0.111(3) Uani 1 1 d . . . . .
H4 H 0.371923 0.492357 0.433395 0.134 Uiso 1 1 calc R U . . .
C5 C 0.3224(5) 0.5590(6) 0.3880(4) 0.102(3) Uani 1 1 d . . . . .
C6 C 0.3369(5) 0.5188(6) 0.3477(3) 0.094(3) Uani 1 1 d . . . . .
C7 C 0.3781(6) 0.4555(6) 0.3461(4) 0.113(4) Uani 1 1 d . . . . .
H7 H 0.398689 0.438414 0.371969 0.136 Uiso 1 1 calc R U . . .
C8 C 0.3902(5) 0.4159(7) 0.3068(4) 0.104(3) Uani 1 1 d . . . . .
C9 C 0.3597(5) 0.4420(6) 0.2698(4) 0.105(3) Uani 1 1 d . . . . .
H9 H 0.366769 0.414348 0.243515 0.126 Uiso 1 1 calc R U . . .
C10 C 0.3192(5) 0.5069(7) 0.2688(3) 0.097(3) Uani 1 1 d . . . . .
C11 C 0.2876(5) 0.5320(6) 0.2291(3) 0.098(3) Uani 1 1 d . . . . .
C12 C 0.2958(5) 0.4937(7) 0.1898(3) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.324820 0.451045 0.188942 0.121 Uiso 1 1 calc R U . . .
C13 C 0.2635(5) 0.5142(6) 0.1507(3) 0.095(3) Uani 1 1 d . . . . .
C14 C 0.2236(5) 0.5788(6) 0.1524(3) 0.104(3) Uani 1 1 d . . . . .
H14 H 0.203630 0.596796 0.126558 0.125 Uiso 1 1 calc R U . . .
C15 C 0.2121(4) 0.6184(6) 0.1916(3) 0.090(3) Uani 1 1 d . . . . .
C16 C 0.1641(5) 0.6825(6) 0.1935(3) 0.096(3) Uani 1 1 d . . . . .
C17 C 0.1268(5) 0.7020(6) 0.1570(4) 0.103(3) Uani 1 1 d . . . . .
H17 H 0.135065 0.675853 0.130395 0.124 Uiso 1 1 calc R U . . .
C18 C 0.0773(5) 0.7589(6) 0.1579(4) 0.099(3) Uani 1 1 d . . . . .
C19 C 0.0687(5) 0.7966(7) 0.1985(3) 0.105(3) Uani 1 1 d . . . . .
H19 H 0.036651 0.835729 0.200484 0.126 Uiso 1 1 calc R U . . .
C20 C 0.1038(5) 0.7804(6) 0.2353(3) 0.096(3) Uani 1 1 d . . . . .
C21 C 0.0900(5) 0.8174(6) 0.2765(3) 0.094(3) Uani 1 1 d . . . . .
C22 C 0.0415(5) 0.8752(6) 0.2798(4) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.021164 0.893112 0.254027 0.122 Uiso 1 1 calc R U . . .
C23 C 0.0229(5) 0.9066(6) 0.3196(4) 0.104(3) Uani 1 1 d . . . . .
C24 C 0.0543(5) 0.8821(6) 0.3579(4) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.040813 0.901671 0.385205 0.124 Uiso 1 1 calc R U . . .
C25 C 0.1058(5) 0.8286(7) 0.3558(3) 0.100(3) Uani 1 1 d . . . . .
C26 C 0.1390(5) 0.8033(6) 0.3950(3) 0.094(3) Uani 1 1 d . . . . .
C27 C 0.1267(6) 0.8253(7) 0.4393(4) 0.112(3) Uani 1 1 d . . . . .
H27 H 0.094144 0.862978 0.444123 0.135 Uiso 1 1 calc R U . . .
C28 C 0.1584(5) 0.7962(6) 0.4759(3) 0.099(3) Uani 1 1 d . . . . .
H28 H 0.146850 0.813422 0.504177 0.119 Uiso 1 1 calc R U . . .
C29 C 0.2071(5) 0.7416(6) 0.4706(3) 0.095(3) Uani 1 1 d . . . . .
C30 C 0.2655(5) 0.6609(6) 0.4253(3) 0.098(3) Uani 1 1 d . . . . .
C31 C 0.2811(5) 0.6236(6) 0.3868(3) 0.096(3) Uani 1 1 d . . . . .
C32 C 0.2503(5) 0.6509(6) 0.3475(3) 0.093(3) Uani 1 1 d . . . . .
C33 C 0.2637(5) 0.6132(6) 0.3075(3) 0.090(3) Uani 1 1 d . . . . .
C34 C 0.2311(5) 0.6362(6) 0.2703(3) 0.091(3) Uani 1 1 d . . . . .
C35 C 0.2431(5) 0.5964(6) 0.2296(3) 0.090(3) Uani 1 1 d . . . . .
C36 C 0.1515(5) 0.7195(6) 0.2335(3) 0.089(3) Uani 1 1 d . . . . .
C37 C 0.1850(4) 0.6973(6) 0.2710(3) 0.084(2) Uani 1 1 d . . . . .
C38 C 0.1723(5) 0.7347(6) 0.3118(3) 0.093(3) Uani 1 1 d . . . . .
C39 C 0.2051(5) 0.7130(6) 0.3498(3) 0.094(3) Uani 1 1 d . . . . .
C40 C 0.1896(5) 0.7478(6) 0.3901(3) 0.090(3) Uani 1 1 d . . . . .
C41 C 0.2197(5) 0.7211(6) 0.4269(3) 0.093(3) Uani 1 1 d . . . . .
C42 C 0.3072(5) 0.5464(6) 0.3081(3) 0.095(3) Uani 1 1 d . . . . .
C43 C 0.1238(5) 0.7943(6) 0.3145(3) 0.088(3) Uani 1 1 d . . . . .
C44 C 0.4353(6) 0.3441(7) 0.3082(4) 0.113(4) Uani 1 1 d . . . . .
C45 C 0.5038(6) 0.3726(8) 0.3211(4) 0.144(5) Uani 1 1 d . . . . .
H45A H 0.535424 0.335103 0.310344 0.216 Uiso 1 1 calc R U . . .
H45B H 0.507169 0.376235 0.352835 0.216 Uiso 1 1 calc R U . . .
H45C H 0.511761 0.424272 0.308299 0.216 Uiso 1 1 calc R U . . .
C46 C 0.4137(6) 0.2863(8) 0.3438(4) 0.140(5) Uani 1 1 d . . . . .
H46A H 0.371719 0.265133 0.336206 0.211 Uiso 1 1 calc R U . . .
H46B H 0.411160 0.313863 0.371677 0.211 Uiso 1 1 calc R U . . .
H46C H 0.444492 0.243316 0.346086 0.211 Uiso 1 1 calc R U . . .
C47 C 0.4349(6) 0.2992(7) 0.2643(4) 0.133(4) Uani 1 1 d . . . . .
H47A H 0.451443 0.333386 0.241343 0.199 Uiso 1 1 calc R U . . .
H47B H 0.391257 0.283420 0.257064 0.199 Uiso 1 1 calc R U . . .
H47C H 0.461867 0.252408 0.266689 0.199 Uiso 1 1 calc R U . . .
C48 C 0.2720(5) 0.4657(6) 0.1106(3) 0.097(3) Uani 1 1 d . . . . .
C49 C 0.3447(6) 0.4503(8) 0.0993(4) 0.138(5) Uani 1 1 d . . . . .
H49A H 0.365892 0.500444 0.093380 0.206 Uiso 1 1 calc R U . . .
H49B H 0.347494 0.416587 0.073616 0.206 Uiso 1 1 calc R U . . .
H49C H 0.365693 0.424519 0.123950 0.206 Uiso 1 1 calc R U . . .
C50 C 0.2404(6) 0.3857(7) 0.1158(4) 0.135(4) Uani 1 1 d . . . . .
H50A H 0.210823 0.387253 0.140398 0.203 Uiso 1 1 calc R U . . .
H50B H 0.273069 0.345785 0.121245 0.203 Uiso 1 1 calc R U . . .
H50C H 0.216875 0.372536 0.089244 0.203 Uiso 1 1 calc R U . . .
C51 C 0.2439(7) 0.5051(8) 0.0702(4) 0.142(5) Uani 1 1 d . . . . .
H51A H 0.254665 0.474167 0.044433 0.213 Uiso 1 1 calc R U . . .
H51B H 0.261608 0.558042 0.067314 0.213 Uiso 1 1 calc R U . . .
H51C H 0.197510 0.508341 0.073001 0.213 Uiso 1 1 calc R U . . .
C52 C 0.0339(5) 0.7732(6) 0.1191(4) 0.098(3) Uani 1 1 d . . . . .
C53 C 0.0115(6) 0.8587(7) 0.1175(4) 0.134(4) Uani 1 1 d . . . . .
H53A H -0.016978 0.868902 0.142019 0.201 Uiso 1 1 calc R U . . .
H53B H -0.011276 0.868206 0.090203 0.201 Uiso 1 1 calc R U . . .
H53C H 0.048511 0.893620 0.119381 0.201 Uiso 1 1 calc R U . . .
C54 C 0.0630(6) 0.7523(8) 0.0778(3) 0.127(4) Uani 1 1 d . . . . .
H54A H 0.096584 0.790136 0.070836 0.191 Uiso 1 1 calc R U . . .
H54B H 0.030541 0.752963 0.054836 0.191 Uiso 1 1 calc R U . . .
H54C H 0.081504 0.699593 0.079896 0.191 Uiso 1 1 calc R U . . .
C55 C -0.0270(5) 0.7245(7) 0.1254(4) 0.131(4) Uani 1 1 d . . . . .
H55A H -0.016690 0.668539 0.123669 0.197 Uiso 1 1 calc R U . . .
H55B H -0.057988 0.737892 0.102716 0.197 Uiso 1 1 calc R U . . .
H55C H -0.045254 0.736079 0.153990 0.197 Uiso 1 1 calc R U . . .
C56 C -0.0309(5) 0.9652(7) 0.3225(4) 0.106(3) Uani 1 1 d . . . . .
C57 C -0.0517(6) 0.9867(9) 0.3685(4) 0.142(5) Uani 1 1 d . . . . .
H57A H -0.084110 1.028024 0.367134 0.213 Uiso 1 1 calc R U . . .
H57B H -0.014856 1.005519 0.385119 0.213 Uiso 1 1 calc R U . . .
H57C H -0.069576 0.940277 0.382766 0.213 Uiso 1 1 calc R U . . .
C58 C -0.0062(7) 1.0448(7) 0.2997(5) 0.155(6) Uani 1 1 d . . . . .
H58A H 0.002304 1.034735 0.268930 0.232 Uiso 1 1 calc R U . . .
H58B H 0.032954 1.062540 0.314048 0.232 Uiso 1 1 calc R U . . .
H58C H -0.038998 1.085463 0.302283 0.232 Uiso 1 1 calc R U . . .
C59 C -0.0889(6) 0.9386(8) 0.2959(5) 0.158(6) Uani 1 1 d . . . . .
H59A H -0.077009 0.933721 0.265256 0.237 Uiso 1 1 calc R U . . .
H59B H -0.123124 0.977365 0.298734 0.237 Uiso 1 1 calc R U . . .
H59C H -0.103729 0.887697 0.306662 0.237 Uiso 1 1 calc R U . . .
C1L C 0.1810(12) 0.3842(13) 0.3140(8) 0.131(8) Uiso 0.5 1 d D . P A .
H1L1 H 0.204298 0.426414 0.298765 0.158 Uiso 0.5 1 calc R U P . .
H1L2 H 0.138375 0.381332 0.300154 0.158 Uiso 0.5 1 calc R U P . .
C2L C 0.2137(12) 0.3102(13) 0.3024(7) 0.134(8) Uiso 0.5 1 d D . P . .
H2L1 H 0.188986 0.264685 0.313058 0.160 Uiso 0.5 1 calc R U P A .
H2L2 H 0.256522 0.308615 0.316015 0.160 Uiso 0.5 1 calc R U P . .
C3L C 0.220(2) 0.306(2) 0.2542(9) 0.28(2) Uiso 0.5 1 d D . P A -1
H3L1 H 0.176819 0.304554 0.240590 0.332 Uiso 0.5 1 d R U P A -1
H3L2 H 0.242563 0.352735 0.242785 0.332 Uiso 0.5 1 d R U P A -1
C4L C 0.256(2) 0.2298(18) 0.2452(12) 0.086(10) Uiso 0.25 1 d D . P A -1
H4L1 H 0.261326 0.223498 0.213786 0.128 Uiso 0.25 1 calc R U P A -1
H4L2 H 0.297546 0.231657 0.259398 0.128 Uiso 0.25 1 calc R U P A -1
H4L3 H 0.231342 0.185358 0.256575 0.128 Uiso 0.25 1 calc R U P A -1
C1M C 0.0352(13) 0.4962(15) 0.0052(12) 0.179(13) Uiso 0.5 1 d D . P . .
H1M1 H 0.063774 0.518826 -0.017082 0.215 Uiso 0.5 1 calc R U P . .
H1M2 H 0.047304 0.513651 0.034768 0.215 Uiso 0.5 1 calc R U P . .
C2M C 0.0247(14) 0.4105(17) 0.0010(11) 0.177(12) Uiso 0.5 1 d D . P . .
H2M1 H 0.014882 0.396619 -0.029561 0.212 Uiso 0.5 1 calc R U P . .
H2M2 H -0.011400 0.393737 0.019402 0.212 Uiso 0.5 1 calc R U P . .
C3M C 0.0865(18) 0.3704(18) 0.0158(14) 0.26(2) Uiso 0.5 1 d D . P . .
H3M1 H 0.081719 0.313390 0.013595 0.396 Uiso 0.5 1 calc R U P . .
H3M2 H 0.121764 0.387602 -0.002664 0.396 Uiso 0.5 1 calc R U P . .
H3M3 H 0.095608 0.384734 0.046063 0.396 Uiso 0.5 1 calc R U P . .
C1N C 0.1706(11) 0.4119(12) 0.3563(7) 0.127(8) Uiso 0.5 1 d D . P . .
H1N1 H 0.213139 0.418913 0.369825 0.153 Uiso 0.5 1 calc R U P A .
H1N2 H 0.149416 0.369004 0.372436 0.153 Uiso 0.5 1 calc R U P . .
C2N C 0.1338(11) 0.4848(12) 0.3654(6) 0.126(8) Uiso 0.5 1 d D . P A .
H2N1 H 0.152661 0.529259 0.349210 0.151 Uiso 0.5 1 calc R U P . .
H2N2 H 0.089249 0.478098 0.355469 0.151 Uiso 0.5 1 calc R U P . .
C3N C 0.1351(11) 0.5019(13) 0.4126(7) 0.139(9) Uiso 0.5 1 d D . P . .
H3N1 H 0.179647 0.506546 0.422859 0.167 Uiso 0.5 1 calc R U P A .
H3N2 H 0.114402 0.458663 0.428772 0.167 Uiso 0.5 1 calc R U P . .
C4N C 0.1005(13) 0.5766(14) 0.4203(9) 0.196(14) Uiso 0.5 1 d D . P A .
H4N1 H 0.093623 0.604313 0.392419 0.235 Uiso 0.5 1 calc R U P . .
H4N2 H 0.125999 0.610986 0.439573 0.235 Uiso 0.5 1 calc R U P . .
C5N C 0.0376(13) 0.5591(18) 0.4410(12) 0.216(16) Uiso 0.5 1 d D . P . .
H5N1 H 0.043404 0.527303 0.467627 0.259 Uiso 0.5 1 calc R U P A .
H5N2 H 0.009373 0.530401 0.420664 0.259 Uiso 0.5 1 calc R U P . .
C6N C 0.010(2) 0.640(2) 0.4519(19) 0.38(3) Uiso 0.5 1 d D . P A .
H6N1 H -0.031814 0.633913 0.465763 0.575 Uiso 0.5 1 calc R U P . .
H6N2 H 0.038722 0.667891 0.471848 0.575 Uiso 0.5 1 calc R U P . .
H6N3 H 0.004918 0.670968 0.425198 0.575 Uiso 0.5 1 calc R U P . .
C1R C 0.1379(12) 0.237(3) 0.0163(19) 0.36(3) Uiso 0.5 1 d D . P . .
H1R1 H 0.097160 0.210451 0.021297 0.534 Uiso 0.5 1 calc R U P . .
H1R2 H 0.149651 0.267407 0.042087 0.534 Uiso 0.5 1 calc R U P . .
H1R3 H 0.133890 0.272123 -0.008745 0.534 Uiso 0.5 1 calc R U P . .
C2R C 0.190(2) 0.175(3) 0.0071(19) 0.34(3) Uiso 0.5 1 d D . P . .
H2R1 H 0.195130 0.139117 0.032169 0.414 Uiso 0.5 1 calc R U P . .
H2R2 H 0.179268 0.143863 -0.018992 0.414 Uiso 0.5 1 calc R U P . .
C3R C 0.250000 0.222(5) 0.000000 0.37(5) Uiso 0.5 2 d DS . P . .
H3R1 H 0.257521 0.256765 0.025402 0.445 Uiso 0.5 1 d R U P . .


_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 1.522(13) 2_556 ?
C1 C2 1.522(13) . ?
C1 C29 1.542(12) . ?
C1 C29 1.542(12) 2_556 ?
C2 C30 1.398(13) . ?
C2 C3 1.400(13) . ?
C3 C4 1.415(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.452(14) . ?
C4 H4 0.9500 . ?
C5 C31 1.403(13) . ?
C5 C6 1.449(13) . ?
C6 C7 1.384(12) . ?
C6 C42 1.447(12) . ?
C7 C8 1.408(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(13) . ?
C8 C44 1.548(14) . ?
C9 C10 1.396(13) . ?
C9 H9 0.9500 . ?
C10 C42 1.409(12) . ?
C10 C11 1.452(13) . ?
C11 C12 1.386(12) . ?
C11 C35 1.441(13) . ?
C12 C13 1.424(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(13) . ?
C13 C48 1.496(12) . ?
C14 C15 1.402(12) . ?
C14 H14 0.9500 . ?
C15 C35 1.389(12) . ?
C15 C16 1.488(12) . ?
C16 C17 1.406(13) . ?
C16 C36 1.411(12) . ?
C17 C18 1.421(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(13) . ?
C18 C52 1.519(14) . ?
C19 C20 1.376(13) . ?
C19 H19 0.9500 . ?
C20 C36 1.444(12) . ?
C20 C21 1.446(12) . ?
C21 C22 1.421(12) . ?
C21 C43 1.421(13) . ?
C22 C23 1.393(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(14) . ?
C23 C56 1.511(13) . ?
C24 C25 1.416(13) . ?
C24 H24 0.9500 . ?
C25 C43 1.452(12) . ?
C25 C26 1.456(13) . ?
C26 C40 1.431(12) . ?
C26 C27 1.440(13) . ?
C27 C28 1.398(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(12) . ?
C28 H28 0.9500 . ?
C29 C41 1.415(12) . ?
C30 C31 1.385(12) . ?
C30 C41 1.408(12) . ?
C31 C32 1.445(13) . ?
C32 C33 1.419(12) . ?
C32 C39 1.423(12) . ?
C33 C34 1.388(12) . ?
C33 C42 1.460(12) . ?
C34 C37 1.423(12) . ?
C34 C35 1.448(12) . ?
C36 C37 1.403(12) . ?
C37 C38 1.432(12) . ?
C38 C39 1.405(13) . ?
C38 C43 1.441(12) . ?
C39 C40 1.415(12) . ?
C40 C41 1.373(12) . ?
C44 C46 1.542(15) . ?
C44 C47 1.556(15) . ?
C44 C45 1.568(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.527(14) . ?
C48 C51 1.529(14) . ?
C48 C49 1.590(14) . ?
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 C54 1.457(13) . ?
C52 C53 1.532(14) . ?
C52 C55 1.538(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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 C57 1.529(14) . ?
C56 C59 1.535(15) . ?
C56 C58 1.613(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C1L C1N 1.40(3) . ?
C1L C2L 1.482(16) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L C3L 1.490(18) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L C4L 1.538(19) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
C1M C2M 1.484(18) . ?
C1M C1M 1.52(5) 5_565 ?
C1M C2M 2.04(4) 5_565 ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C2M C3M 1.536(18) . ?
C2M H2M1 0.9900 . ?
C2M H2M2 0.9900 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
C1N C2N 1.490(16) . ?
C1N H1N1 0.9900 . ?
C1N H1N2 0.9900 . ?
C2N C3N 1.483(17) . ?
C2N H2N1 0.9900 . ?
C2N H2N2 0.9900 . ?
C3N C4N 1.487(17) . ?
C3N H3N1 0.9900 . ?
C3N H3N2 0.9900 . ?
C4N C5N 1.497(18) . ?
C4N H4N1 0.9900 . ?
C4N H4N2 0.9900 . ?
C5N C6N 1.541(19) . ?
C5N H5N1 0.9900 . ?
C5N H5N2 0.9900 . ?
C6N H6N1 0.9800 . ?
C6N H6N2 0.9800 . ?
C6N H6N3 0.9800 . ?
C1R C2R 1.55(2) . ?
C1R H1R1 0.9800 . ?
C1R H1R2 0.9800 . ?
C1R H1R3 0.9800 . ?
C2R C3R 1.51(2) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R H3R1 0.9900 . ?
C3R H3R1 0.9901 2 ?

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 C2 110.9(12) 2_556 . ?
C2 C1 C29 115.2(6) 2_556 . ?
C2 C1 C29 102.3(5) . . ?
C2 C1 C29 102.3(5) 2_556 2_556 ?
C2 C1 C29 115.2(6) . 2_556 ?
C29 C1 C29 111.5(12) . 2_556 ?
C30 C2 C3 115.2(10) . . ?
C30 C2 C1 109.1(8) . . ?
C3 C2 C1 135.2(10) . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 123.6(11) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C31 C5 C6 118.8(10) . . ?
C31 C5 C4 115.2(10) . . ?
C6 C5 C4 125.9(10) . . ?
C7 C6 C42 119.4(10) . . ?
C7 C6 C5 122.2(10) . . ?
C42 C6 C5 118.4(9) . . ?
C6 C7 C8 121.3(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 118.0(10) . . ?
C9 C8 C44 124.1(11) . . ?
C7 C8 C44 117.8(10) . . ?
C8 C9 C10 123.8(11) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C42 118.1(10) . . ?
C9 C10 C11 121.9(10) . . ?
C42 C10 C11 119.9(10) . . ?
C12 C11 C35 116.7(10) . . ?
C12 C11 C10 122.6(10) . . ?
C35 C11 C10 120.7(10) . . ?
C11 C12 C13 124.3(10) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C14 C13 C12 116.6(9) . . ?
C14 C13 C48 123.1(10) . . ?
C12 C13 C48 120.3(9) . . ?
C13 C14 C15 121.5(10) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C35 C15 C14 120.8(10) . . ?
C35 C15 C16 118.8(9) . . ?
C14 C15 C16 120.4(10) . . ?
C17 C16 C36 119.1(10) . . ?
C17 C16 C15 121.2(10) . . ?
C36 C16 C15 119.5(10) . . ?
C16 C17 C18 123.4(11) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 114.9(11) . . ?
C19 C18 C52 122.9(10) . . ?
C17 C18 C52 122.0(10) . . ?
C20 C19 C18 124.4(11) . . ?
C20 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C19 C20 C36 118.8(10) . . ?
C19 C20 C21 121.7(10) . . ?
C36 C20 C21 119.3(9) . . ?
C22 C21 C43 119.3(10) . . ?
C22 C21 C20 120.7(10) . . ?
C43 C21 C20 120.0(9) . . ?
C23 C22 C21 122.2(11) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 119.2(10) . . ?
C22 C23 C56 121.2(11) . . ?
C24 C23 C56 119.5(11) . . ?
C23 C24 C25 120.5(10) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C43 120.0(10) . . ?
C24 C25 C26 121.1(10) . . ?
C43 C25 C26 118.8(10) . . ?
C40 C26 C27 114.1(10) . . ?
C40 C26 C25 117.5(10) . . ?
C27 C26 C25 128.4(10) . . ?
C28 C27 C26 125.8(11) . . ?
C28 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
C29 C28 C27 119.3(10) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C41 114.7(9) . . ?
C28 C29 C1 137.3(9) . . ?
C41 C29 C1 107.9(7) . . ?
C31 C30 C2 127.2(10) . . ?
C31 C30 C41 121.9(10) . . ?
C2 C30 C41 110.5(9) . . ?
C30 C31 C5 119.1(10) . . ?
C30 C31 C32 117.5(10) . . ?
C5 C31 C32 123.3(10) . . ?
C33 C32 C39 120.9(10) . . ?
C33 C32 C31 119.4(9) . . ?
C39 C32 C31 119.6(10) . . ?
C34 C33 C32 119.4(10) . . ?
C34 C33 C42 122.5(10) . . ?
C32 C33 C42 117.9(9) . . ?
C33 C34 C37 121.7(10) . . ?
C33 C34 C35 119.7(9) . . ?
C37 C34 C35 118.6(9) . . ?
C15 C35 C11 120.0(9) . . ?
C15 C35 C34 121.3(9) . . ?
C11 C35 C34 118.7(9) . . ?
C37 C36 C16 120.3(9) . . ?
C37 C36 C20 120.5(9) . . ?
C16 C36 C20 119.2(10) . . ?
C36 C37 C34 121.5(9) . . ?
C36 C37 C38 120.5(9) . . ?
C34 C37 C38 118.0(9) . . ?
C39 C38 C37 121.4(10) . . ?
C39 C38 C43 118.8(9) . . ?
C37 C38 C43 119.9(9) . . ?
C38 C39 C40 120.5(10) . . ?
C38 C39 C32 118.6(10) . . ?
C40 C39 C32 120.7(10) . . ?
C41 C40 C39 118.6(10) . . ?
C41 C40 C26 118.1(9) . . ?
C39 C40 C26 122.9(10) . . ?
C40 C41 C30 121.6(10) . . ?
C40 C41 C29 128.0(9) . . ?
C30 C41 C29 110.2(9) . . ?
C10 C42 C6 119.4(10) . . ?
C10 C42 C33 118.4(9) . . ?
C6 C42 C33 122.2(9) . . ?
C21 C43 C38 119.9(9) . . ?
C21 C43 C25 118.6(9) . . ?
C38 C43 C25 121.4(9) . . ?
C46 C44 C8 110.1(9) . . ?
C46 C44 C47 107.6(11) . . ?
C8 C44 C47 111.3(10) . . ?
C46 C44 C45 106.9(11) . . ?
C8 C44 C45 108.9(10) . . ?
C47 C44 C45 112.0(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C13 C48 C50 110.7(9) . . ?
C13 C48 C51 112.4(9) . . ?
C50 C48 C51 108.2(10) . . ?
C13 C48 C49 112.9(9) . . ?
C50 C48 C49 107.1(10) . . ?
C51 C48 C49 105.2(9) . . ?
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 . . ?
C54 C52 C18 113.3(10) . . ?
C54 C52 C53 109.6(10) . . ?
C18 C52 C53 111.1(10) . . ?
C54 C52 C55 109.3(10) . . ?
C18 C52 C55 108.0(9) . . ?
C53 C52 C55 105.2(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C56 C57 115.5(11) . . ?
C23 C56 C59 111.4(10) . . ?
C57 C56 C59 109.6(10) . . ?
C23 C56 C58 106.9(9) . . ?
C57 C56 C58 107.2(10) . . ?
C59 C56 C58 105.8(11) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C1N C1L C2L 126(2) . . ?
C1N C1L H1L1 105.9 . . ?
C2L C1L H1L1 105.9 . . ?
C1N C1L H1L2 105.9 . . ?
C2L C1L H1L2 105.9 . . ?
H1L1 C1L H1L2 106.2 . . ?
C1L C2L C3L 108.4(15) . . ?
C1L C2L H2L1 110.0 . . ?
C3L C2L H2L1 110.0 . . ?
C1L C2L H2L2 110.0 . . ?
C3L C2L H2L2 110.0 . . ?
H2L1 C2L H2L2 108.4 . . ?
C2L C3L C4L 105.0(17) . . ?
C2L C3L H3L1 110.3 . . ?
C4L C3L H3L1 110.0 . . ?
C2L C3L H3L2 111.3 . . ?
C4L C3L H3L2 111.7 . . ?
H3L1 C3L H3L2 108.5 . . ?
C3L C4L H4L1 109.5 . . ?
C3L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
C3L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
C2M C1M C1M 85(3) . 5_565 ?
C2M C1M C2M 132(2) . 5_565 ?
C1M C1M C2M 46.6(14) 5_565 5_565 ?
C2M C1M H1M1 114.4 . . ?
C1M C1M H1M1 114.4 5_565 . ?
C2M C1M H1M1 90.4 5_565 . ?
C2M C1M H1M2 114.4 . . ?
C1M C1M H1M2 114.4 5_565 . ?
C2M C1M H1M2 90.4 5_565 . ?
H1M1 C1M H1M2 111.5 . . ?
C1M C2M C3M 106.6(16) . . ?
C1M C2M C1M 48(2) . 5_565 ?
C3M C2M C1M 154(3) . 5_565 ?
C1M C2M H2M1 110.4 . . ?
C3M C2M H2M1 110.4 . . ?
C1M C2M H2M1 88.4 5_565 . ?
C1M C2M H2M2 110.4 . . ?
C3M C2M H2M2 110.4 . . ?
C1M C2M H2M2 78.8 5_565 . ?
H2M1 C2M H2M2 108.6 . . ?
C2M C3M H3M1 109.5 . . ?
C2M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
C2M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C1L C1N C2N 122(2) . . ?
C1L C1N H1N1 106.7 . . ?
C2N C1N H1N1 106.7 . . ?
C1L C1N H1N2 106.7 . . ?
C2N C1N H1N2 106.7 . . ?
H1N1 C1N H1N2 106.6 . . ?
C3N C2N C1N 109.9(15) . . ?
C3N C2N H2N1 109.7 . . ?
C1N C2N H2N1 109.7 . . ?
C3N C2N H2N2 109.7 . . ?
C1N C2N H2N2 109.7 . . ?
H2N1 C2N H2N2 108.2 . . ?
C2N C3N C4N 108.6(16) . . ?
C2N C3N H3N1 110.0 . . ?
C4N C3N H3N1 110.0 . . ?
C2N C3N H3N2 110.0 . . ?
C4N C3N H3N2 110.0 . . ?
H3N1 C3N H3N2 108.4 . . ?
C3N C4N C5N 109.2(17) . . ?
C3N C4N H4N1 109.8 . . ?
C5N C4N H4N1 109.8 . . ?
C3N C4N H4N2 109.8 . . ?
C5N C4N H4N2 109.8 . . ?
H4N1 C4N H4N2 108.3 . . ?
C4N C5N C6N 104.4(17) . . ?
C4N C5N H5N1 110.9 . . ?
C6N C5N H5N1 110.9 . . ?
C4N C5N H5N2 110.9 . . ?
C6N C5N H5N2 110.9 . . ?
H5N1 C5N H5N2 108.9 . . ?
C5N C6N H6N1 109.5 . . ?
C5N C6N H6N2 109.5 . . ?
H6N1 C6N H6N2 109.5 . . ?
C5N C6N H6N3 109.5 . . ?
H6N1 C6N H6N3 109.5 . . ?
H6N2 C6N H6N3 109.5 . . ?
C2R C1R H1R1 109.5 . . ?
C2R C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C2R C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C3R C2R C1R 104.7(18) . . ?
C3R C2R H2R1 110.8 . . ?
C1R C2R H2R1 110.8 . . ?
C3R C2R H2R2 110.8 . . ?
C1R C2R H2R2 110.8 . . ?
H2R1 C2R H2R2 108.9 . . ?
C2R C3R C2R 116(6) 2 . ?
C2R C3R H3R1 107.5 2 . ?
C2R C3R H3R1 109.3 . . ?
C2R C3R H3R1 109(2) 2 2 ?
C2R C3R H3R1 107(3) . 2 ?
H3R1 C3R H3R1 107.3 . 2 ?

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
C2 C1 C2 C30 124.4(10) 2_556 . . . ?
C29 C1 C2 C30 1.1(11) . . . . ?
C29 C1 C2 C30 -120.0(10) 2_556 . . . ?
C2 C1 C2 C3 -46.8(11) 2_556 . . . ?
C29 C1 C2 C3 -170.1(12) . . . . ?
C29 C1 C2 C3 68.8(16) 2_556 . . . ?
C30 C2 C3 C4 1.7(16) . . . . ?
C1 C2 C3 C4 172.5(11) . . . . ?
C2 C3 C4 C5 -1.9(18) . . . . ?
C3 C4 C5 C31 0.1(17) . . . . ?
C3 C4 C5 C6 -176.0(11) . . . . ?
C31 C5 C6 C7 178.9(10) . . . . ?
C4 C5 C6 C7 -5.2(18) . . . . ?
C31 C5 C6 C42 -1.1(16) . . . . ?
C4 C5 C6 C42 174.9(10) . . . . ?
C42 C6 C7 C8 -2.0(17) . . . . ?
C5 C6 C7 C8 178.1(11) . . . . ?
C6 C7 C8 C9 0.1(18) . . . . ?
C6 C7 C8 C44 -178.2(11) . . . . ?
C7 C8 C9 C10 2.0(18) . . . . ?
C44 C8 C9 C10 -179.9(11) . . . . ?
C8 C9 C10 C42 -2.0(17) . . . . ?
C8 C9 C10 C11 -179.4(11) . . . . ?
C9 C10 C11 C12 -0.3(17) . . . . ?
C42 C10 C11 C12 -177.7(10) . . . . ?
C9 C10 C11 C35 176.3(10) . . . . ?
C42 C10 C11 C35 -1.0(16) . . . . ?
C35 C11 C12 C13 0.2(16) . . . . ?
C10 C11 C12 C13 176.9(10) . . . . ?
C11 C12 C13 C14 2.9(16) . . . . ?
C11 C12 C13 C48 -175.7(10) . . . . ?
C12 C13 C14 C15 -4.6(16) . . . . ?
C48 C13 C14 C15 173.8(10) . . . . ?
C13 C14 C15 C35 3.4(16) . . . . ?
C13 C14 C15 C16 -173.7(10) . . . . ?
C35 C15 C16 C17 -173.6(10) . . . . ?
C14 C15 C16 C17 3.6(15) . . . . ?
C35 C15 C16 C36 0.3(15) . . . . ?
C14 C15 C16 C36 177.5(10) . . . . ?
C36 C16 C17 C18 1.4(16) . . . . ?
C15 C16 C17 C18 175.4(9) . . . . ?
C16 C17 C18 C19 1.4(16) . . . . ?
C16 C17 C18 C52 -174.3(10) . . . . ?
C17 C18 C19 C20 -1.1(16) . . . . ?
C52 C18 C19 C20 174.5(10) . . . . ?
C18 C19 C20 C36 -1.9(17) . . . . ?
C18 C19 C20 C21 -175.9(10) . . . . ?
C19 C20 C21 C22 -3.5(17) . . . . ?
C36 C20 C21 C22 -177.4(9) . . . . ?
C19 C20 C21 C43 174.8(10) . . . . ?
C36 C20 C21 C43 0.9(15) . . . . ?
C43 C21 C22 C23 -4.5(16) . . . . ?
C20 C21 C22 C23 173.8(10) . . . . ?
C21 C22 C23 C24 2.0(16) . . . . ?
C21 C22 C23 C56 -177.1(10) . . . . ?
C22 C23 C24 C25 2.4(16) . . . . ?
C56 C23 C24 C25 -178.5(10) . . . . ?
C23 C24 C25 C43 -4.2(16) . . . . ?
C23 C24 C25 C26 179.5(10) . . . . ?
C24 C25 C26 C40 178.7(9) . . . . ?
C43 C25 C26 C40 2.4(15) . . . . ?
C24 C25 C26 C27 0.5(18) . . . . ?
C43 C25 C26 C27 -175.8(10) . . . . ?
C40 C26 C27 C28 -1.4(17) . . . . ?
C25 C26 C27 C28 176.8(11) . . . . ?
C26 C27 C28 C29 0.8(18) . . . . ?
C27 C28 C29 C41 0.3(15) . . . . ?
C27 C28 C29 C1 -174.3(12) . . . . ?
C2 C1 C29 C28 53.0(18) 2_556 . . . ?
C2 C1 C29 C28 173.4(13) . . . . ?
C29 C1 C29 C28 -63.0(13) 2_556 . . . ?
C2 C1 C29 C41 -121.8(10) 2_556 . . . ?
C2 C1 C29 C41 -1.4(11) . . . . ?
C29 C1 C29 C41 122.2(9) 2_556 . . . ?
C3 C2 C30 C31 0.3(18) . . . . ?
C1 C2 C30 C31 -172.8(10) . . . . ?
C3 C2 C30 C41 172.8(9) . . . . ?
C1 C2 C30 C41 -0.4(13) . . . . ?
C2 C30 C31 C5 -2.1(18) . . . . ?
C41 C30 C31 C5 -173.8(10) . . . . ?
C2 C30 C31 C32 174.1(11) . . . . ?
C41 C30 C31 C32 2.4(16) . . . . ?
C6 C5 C31 C30 178.2(10) . . . . ?
C4 C5 C31 C30 1.8(16) . . . . ?
C6 C5 C31 C32 2.2(16) . . . . ?
C4 C5 C31 C32 -174.2(10) . . . . ?
C30 C31 C32 C33 -178.6(10) . . . . ?
C5 C31 C32 C33 -2.5(16) . . . . ?
C30 C31 C32 C39 -1.1(15) . . . . ?
C5 C31 C32 C39 175.0(10) . . . . ?
C39 C32 C33 C34 -1.5(15) . . . . ?
C31 C32 C33 C34 176.0(10) . . . . ?
C39 C32 C33 C42 -175.8(9) . . . . ?
C31 C32 C33 C42 1.7(15) . . . . ?
C32 C33 C34 C37 0.8(15) . . . . ?
C42 C33 C34 C37 174.8(9) . . . . ?
C32 C33 C34 C35 -178.1(9) . . . . ?
C42 C33 C34 C35 -4.1(15) . . . . ?
C14 C15 C35 C11 -0.1(15) . . . . ?
C16 C15 C35 C11 177.1(9) . . . . ?
C14 C15 C35 C34 -179.3(10) . . . . ?
C16 C15 C35 C34 -2.1(15) . . . . ?
C12 C11 C35 C15 -1.6(15) . . . . ?
C10 C11 C35 C15 -178.4(10) . . . . ?
C12 C11 C35 C34 177.6(9) . . . . ?
C10 C11 C35 C34 0.8(15) . . . . ?
C33 C34 C35 C15 -179.1(9) . . . . ?
C37 C34 C35 C15 2.0(15) . . . . ?
C33 C34 C35 C11 1.8(15) . . . . ?
C37 C34 C35 C11 -177.2(9) . . . . ?
C17 C16 C36 C37 175.6(10) . . . . ?
C15 C16 C36 C37 1.5(15) . . . . ?
C17 C16 C36 C20 -4.5(15) . . . . ?
C15 C16 C36 C20 -178.6(9) . . . . ?
C19 C20 C36 C37 -175.4(10) . . . . ?
C21 C20 C36 C37 -1.3(15) . . . . ?
C19 C20 C36 C16 4.7(16) . . . . ?
C21 C20 C36 C16 178.8(10) . . . . ?
C16 C36 C37 C34 -1.6(15) . . . . ?
C20 C36 C37 C34 178.5(9) . . . . ?
C16 C36 C37 C38 -179.9(9) . . . . ?
C20 C36 C37 C38 0.2(15) . . . . ?
C33 C34 C37 C36 -179.0(10) . . . . ?
C35 C34 C37 C36 -0.1(15) . . . . ?
C33 C34 C37 C38 -0.7(15) . . . . ?
C35 C34 C37 C38 178.3(9) . . . . ?
C36 C37 C38 C39 179.6(10) . . . . ?
C34 C37 C38 C39 1.2(15) . . . . ?
C36 C37 C38 C43 1.3(15) . . . . ?
C34 C37 C38 C43 -177.0(9) . . . . ?
C37 C38 C39 C40 -176.8(9) . . . . ?
C43 C38 C39 C40 1.5(16) . . . . ?
C37 C38 C39 C32 -1.9(16) . . . . ?
C43 C38 C39 C32 176.4(9) . . . . ?
C33 C32 C39 C38 2.0(16) . . . . ?
C31 C32 C39 C38 -175.4(10) . . . . ?
C33 C32 C39 C40 176.9(10) . . . . ?
C31 C32 C39 C40 -0.5(16) . . . . ?
C38 C39 C40 C41 175.6(10) . . . . ?
C32 C39 C40 C41 0.8(16) . . . . ?
C38 C39 C40 C26 2.9(16) . . . . ?
C32 C39 C40 C26 -171.9(10) . . . . ?
C27 C26 C40 C41 0.9(15) . . . . ?
C25 C26 C40 C41 -177.5(10) . . . . ?
C27 C26 C40 C39 173.7(10) . . . . ?
C25 C26 C40 C39 -4.8(15) . . . . ?
C39 C40 C41 C30 0.5(16) . . . . ?
C26 C40 C41 C30 173.6(10) . . . . ?
C39 C40 C41 C29 -173.0(10) . . . . ?
C26 C40 C41 C29 0.1(17) . . . . ?
C31 C30 C41 C40 -2.2(17) . . . . ?
C2 C30 C41 C40 -175.1(10) . . . . ?
C31 C30 C41 C29 172.3(10) . . . . ?
C2 C30 C41 C29 -0.6(13) . . . . ?
C28 C29 C41 C40 -0.7(17) . . . . ?
C1 C29 C41 C40 175.4(11) . . . . ?
C28 C29 C41 C30 -174.8(9) . . . . ?
C1 C29 C41 C30 1.3(12) . . . . ?
C9 C10 C42 C6 0.0(16) . . . . ?
C11 C10 C42 C6 177.5(10) . . . . ?
C9 C10 C42 C33 -178.6(9) . . . . ?
C11 C10 C42 C33 -1.1(15) . . . . ?
C7 C6 C42 C10 1.9(16) . . . . ?
C5 C6 C42 C10 -178.2(10) . . . . ?
C7 C6 C42 C33 -179.6(10) . . . . ?
C5 C6 C42 C33 0.4(15) . . . . ?
C34 C33 C42 C10 3.8(15) . . . . ?
C32 C33 C42 C10 177.9(10) . . . . ?
C34 C33 C42 C6 -174.8(10) . . . . ?
C32 C33 C42 C6 -0.7(15) . . . . ?
C22 C21 C43 C38 178.9(9) . . . . ?
C20 C21 C43 C38 0.6(15) . . . . ?
C22 C21 C43 C25 2.5(15) . . . . ?
C20 C21 C43 C25 -175.8(9) . . . . ?
C39 C38 C43 C21 180.0(10) . . . . ?
C37 C38 C43 C21 -1.7(15) . . . . ?
C39 C38 C43 C25 -3.7(15) . . . . ?
C37 C38 C43 C25 174.6(9) . . . . ?
C24 C25 C43 C21 1.7(15) . . . . ?
C26 C25 C43 C21 178.1(10) . . . . ?
C24 C25 C43 C38 -174.6(10) . . . . ?
C26 C25 C43 C38 1.8(15) . . . . ?
C9 C8 C44 C46 -126.7(13) . . . . ?
C7 C8 C44 C46 51.5(15) . . . . ?
C9 C8 C44 C47 -7.4(17) . . . . ?
C7 C8 C44 C47 170.7(11) . . . . ?
C9 C8 C44 C45 116.5(13) . . . . ?
C7 C8 C44 C45 -65.3(14) . . . . ?
C14 C13 C48 C50 -108.7(12) . . . . ?
C12 C13 C48 C50 69.7(13) . . . . ?
C14 C13 C48 C51 12.4(15) . . . . ?
C12 C13 C48 C51 -169.2(10) . . . . ?
C14 C13 C48 C49 131.2(11) . . . . ?
C12 C13 C48 C49 -50.4(14) . . . . ?
C19 C18 C52 C54 159.1(11) . . . . ?
C17 C18 C52 C54 -25.6(15) . . . . ?
C19 C18 C52 C53 35.2(14) . . . . ?
C17 C18 C52 C53 -149.5(10) . . . . ?
C19 C18 C52 C55 -79.6(13) . . . . ?
C17 C18 C52 C55 95.7(12) . . . . ?
C22 C23 C56 C57 172.5(11) . . . . ?
C24 C23 C56 C57 -6.6(16) . . . . ?
C22 C23 C56 C59 46.7(15) . . . . ?
C24 C23 C56 C59 -132.4(12) . . . . ?
C22 C23 C56 C58 -68.4(14) . . . . ?
C24 C23 C56 C58 112.5(12) . . . . ?
C1N C1L C2L C3L -175(3) . . . . ?
C1L C2L C3L C4L 178(2) . . . . ?
C1M C1M C2M C3M -172(3) 5_565 . . . ?
C2M C1M C2M C3M -172(3) 5_565 . . . ?
C2M C1M C2M C1M -0.001(4) 5_565 . . 5_565 ?
C2L C1L C1N C2N -176(2) . . . . ?
C1L C1N C2N C3N -176(2) . . . . ?
C1N C2N C3N C4N 177.5(19) . . . . ?
C2N C3N C4N C5N 107(3) . . . . ?
C3N C4N C5N C6N 174(3) . . . . ?
C1R C2R C3R C2R 177(5) . . . 2 ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.179

_vrf_PLAT082_spirohbc            
;
PROBLEM: High R1 Value ..................................       0.24 Report
RESPONSE: very weak diffraction crystal with a channel 
along (1 1 -1) direction which is uccupied with highly
disordered solvence (probably pentane)
;
_vrf_PLAT084_spirohbc            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report
RESPONSE: very weak diffraction crystal with a channel 
along (1 1 -1) direction which is uccupied with highly 
disordered solvence (probably pentane)
;




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
