# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_spirio2
_database_code_depnum_ccdc_archive 'CCDC 1035931'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        2O-spiro
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H20 O2'
_chemical_formula_sum            'C39 H20 O2'
_chemical_formula_weight         520.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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                   17.6736(8)
_cell_length_b                   15.8144(5)
_cell_length_c                   19.7873(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.009(3)
_cell_angle_gamma                90
_cell_volume                     5228.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    21390
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 134 frames, detector distance = 70 mm
;
_diffrn_reflns_number            32752
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12573
_reflns_number_gt                7447
_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    SIR-2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0514P)²+0.2417P] 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         12573
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_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
O1A O 0.44687(8) 0.51905(8) 0.12362(7) 0.0448(3) Uani 1 1 d . . . . .
O2A O 0.27192(10) 0.57955(9) 0.45135(7) 0.0549(4) Uani 1 1 d . . . . .
C1A C 0.24888(11) 0.32704(10) 0.24278(8) 0.0318(4) Uani 1 1 d . . . . .
C2A C 0.15845(11) 0.31834(11) 0.22367(9) 0.0353(4) Uani 1 1 d . . . . .
C3A C 0.11527(13) 0.26429(13) 0.25188(10) 0.0451(5) Uani 1 1 d . . . . .
H3A H 0.1418 0.2266 0.2895 0.054 Uiso 1 1 calc R U . . .
C4A C 0.03222(14) 0.26599(15) 0.22417(11) 0.0536(5) Uani 1 1 d . . . . .
H4A H 0.0018 0.2287 0.2429 0.064 Uiso 1 1 calc R U . . .
C5A C -0.00679(13) 0.32137(14) 0.16961(11) 0.0513(5) Uani 1 1 d . . . . .
H5A H -0.0636 0.3210 0.1509 0.062 Uiso 1 1 calc R U . . .
C6A C 0.03591(12) 0.37703(14) 0.14209(10) 0.0450(5) Uani 1 1 d . . . . .
H6A H 0.0090 0.4158 0.1054 0.054 Uiso 1 1 calc R U . . .
C7A C 0.11921(11) 0.37519(12) 0.16921(9) 0.0361(4) Uani 1 1 d . . . . .
C8A C 0.17917(11) 0.42309(11) 0.14879(8) 0.0326(4) Uani 1 1 d . . . . .
C9A C 0.16967(11) 0.48933(12) 0.10007(9) 0.0367(4) Uani 1 1 d . . . . .
H9A H 0.1182 0.5108 0.0741 0.044 Uiso 1 1 calc R U . . .
C10A C 0.23838(11) 0.52236(11) 0.09118(8) 0.0325(4) Uani 1 1 d . . . . .
C11A C 0.24993(12) 0.59470(11) 0.04762(8) 0.0344(4) Uani 1 1 d . . . . .
C12A C 0.19649(13) 0.65453(12) 0.00813(9) 0.0431(5) Uani 1 1 d . . . . .
H12A H 0.1411 0.6512 0.0025 0.052 Uiso 1 1 calc R U . . .
C13A C 0.22660(15) 0.71982(13) -0.02318(10) 0.0527(6) Uani 1 1 d . . . . .
H13A H 0.1911 0.7620 -0.0499 0.063 Uiso 1 1 calc R U . . .
C14A C 0.30687(15) 0.72458(13) -0.01633(10) 0.0509(5) Uani 1 1 d . . . . .
H14A H 0.3255 0.7692 -0.0389 0.061 Uiso 1 1 calc R U . . .
C15A C 0.36021(14) 0.66484(12) 0.02318(9) 0.0433(5) Uani 1 1 d . . . . .
H15A H 0.4154 0.6677 0.0280 0.052 Uiso 1 1 calc R U . . .
C16A C 0.33109(12) 0.60087(11) 0.05547(8) 0.0351(4) Uani 1 1 d . . . . .
C17A C 0.37546(11) 0.53333(10) 0.10520(8) 0.0331(4) Uani 1 1 d . . . . .
C18A C 0.31409(11) 0.48806(10) 0.12799(8) 0.0304(4) Uani 1 1 d . . . . .
C19A C 0.32369(11) 0.42357(10) 0.17731(8) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.3751 0.4013 0.2026 0.038 Uiso 1 1 calc R U . . .
C20A C 0.25531(11) 0.39284(10) 0.18830(8) 0.0307(4) Uani 1 1 d . . . . .
C21A C 0.29161(11) 0.35913(11) 0.31887(8) 0.0321(4) Uani 1 1 d . . . . .
C22A C 0.27485(12) 0.43187(11) 0.35042(8) 0.0366(4) Uani 1 1 d . . . . .
H22A H 0.2316 0.4680 0.3260 0.044 Uiso 1 1 calc R U . . .
C23A C 0.32414(12) 0.44920(11) 0.41913(8) 0.0365(4) Uani 1 1 d . . . . .
C24A C 0.32027(13) 0.52237(12) 0.46571(9) 0.0411(4) Uani 1 1 d . . . . .
C25A C 0.38841(13) 0.50928(12) 0.53326(9) 0.0425(5) Uani 1 1 d . . . . .
C26A C 0.41210(15) 0.55831(14) 0.59450(10) 0.0521(5) Uani 1 1 d . . . . .
H26A H 0.3838 0.6082 0.5981 0.062 Uiso 1 1 calc R U . . .
C27A C 0.47839(15) 0.53233(15) 0.65034(10) 0.0572(6) Uani 1 1 d . . . . .
H27A H 0.4958 0.5649 0.6930 0.069 Uiso 1 1 calc R U . . .
C28A C 0.51938(15) 0.46012(16) 0.64494(10) 0.0572(6) Uani 1 1 d . . . . .
H28A H 0.5646 0.4438 0.6841 0.069 Uiso 1 1 calc R U . . .
C29A C 0.49588(14) 0.40987(14) 0.58281(9) 0.0500(5) Uani 1 1 d . . . . .
H29A H 0.5245 0.3601 0.5793 0.060 Uiso 1 1 calc R U . . .
C30A C 0.42969(12) 0.43569(12) 0.52713(9) 0.0403(4) Uani 1 1 d . . . . .
C31A C 0.38905(12) 0.39785(11) 0.45517(8) 0.0360(4) Uani 1 1 d . . . . .
C32A C 0.40603(12) 0.32547(11) 0.42337(8) 0.0353(4) Uani 1 1 d . . . . .
H32A H 0.4506 0.2907 0.4471 0.042 Uiso 1 1 calc R U . . .
C33A C 0.35488(11) 0.30580(11) 0.35477(8) 0.0327(4) Uani 1 1 d . . . . .
C34A C 0.35562(11) 0.23414(11) 0.30770(8) 0.0327(4) Uani 1 1 d . . . . .
C35A C 0.40453(12) 0.16295(11) 0.31860(9) 0.0361(4) Uani 1 1 d . . . . .
H35A H 0.4448 0.1535 0.3634 0.043 Uiso 1 1 calc R U . . .
C36A C 0.39334(12) 0.10629(11) 0.26294(9) 0.0394(4) Uani 1 1 d . . . . .
H36A H 0.4269 0.0580 0.2695 0.047 Uiso 1 1 calc R U . . .
C37A C 0.33402(12) 0.11876(11) 0.19784(9) 0.0390(4) Uani 1 1 d . . . . .
H37A H 0.3284 0.0801 0.1598 0.047 Uiso 1 1 calc R U . . .
C38A C 0.28259(12) 0.18774(11) 0.18785(9) 0.0367(4) Uani 1 1 d . . . . .
H38A H 0.2401 0.1948 0.1441 0.044 Uiso 1 1 calc R U . . .
C39A C 0.29429(11) 0.24556(11) 0.24242(8) 0.0320(4) Uani 1 1 d . . . . .
O1B O 0.89957(10) 0.55168(12) 0.11754(9) 0.0730(5) Uani 1 1 d . . . . .
O2B O 0.79128(10) 0.58182(9) 0.46576(7) 0.0533(4) Uani 1 1 d . . . . .
C1B C 0.76623(10) 0.31757(11) 0.26527(8) 0.0308(4) Uani 1 1 d . . . . .
C2B C 0.68043(11) 0.29338(11) 0.25749(8) 0.0312(4) Uani 1 1 d . . . . .
C3B C 0.65386(12) 0.23286(12) 0.29462(9) 0.0410(4) Uani 1 1 d . . . . .
H3B H 0.6909 0.1998 0.3305 0.049 Uiso 1 1 calc R U . . .
C4B C 0.57249(12) 0.22100(13) 0.27886(10) 0.0446(5) Uani 1 1 d . . . . .
H4B H 0.5536 0.1791 0.3039 0.054 Uiso 1 1 calc R U . . .
C5B C 0.51787(12) 0.26964(12) 0.22675(9) 0.0405(4) Uani 1 1 d . . . . .
H5B H 0.4621 0.2604 0.2163 0.049 Uiso 1 1 calc R U . . .
C6B C 0.54417(11) 0.33153(11) 0.18993(9) 0.0358(4) Uani 1 1 d . . . . .
H6B H 0.5071 0.3656 0.1550 0.043 Uiso 1 1 calc R U . . .
C7B C 0.62591(10) 0.34245(10) 0.20536(8) 0.0295(3) Uani 1 1 d . . . . .
C8B C 0.67078(10) 0.39971(10) 0.17419(7) 0.0281(3) Uani 1 1 d . . . . .
C9B C 0.64317(11) 0.46240(11) 0.12226(8) 0.0305(4) Uani 1 1 d . . . . .
H9B H 0.5876 0.4731 0.1007 0.037 Uiso 1 1 calc R U . . .
C10B C 0.69978(11) 0.50817(10) 0.10356(8) 0.0306(4) Uani 1 1 d . . . . .
C11B C 0.69086(12) 0.58121(11) 0.05402(8) 0.0347(4) Uani 1 1 d . . . . .
C12B C 0.62378(13) 0.62188(11) 0.01056(9) 0.0397(4) Uani 1 1 d . . . . .
H12B H 0.5716 0.6027 0.0067 0.048 Uiso 1 1 calc R U . . .
C13B C 0.63505(15) 0.69258(13) -0.02782(9) 0.0488(5) Uani 1 1 d . . . . .
H13B H 0.5896 0.7213 -0.0585 0.059 Uiso 1 1 calc R U . . .
C14B C 0.70993(16) 0.72112(13) -0.02208(10) 0.0538(6) Uani 1 1 d . . . . .
H14B H 0.7156 0.7707 -0.0471 0.065 Uiso 1 1 calc R U . . .
C15B C 0.77749(16) 0.67880(14) 0.01957(11) 0.0545(6) Uani 1 1 d . . . . .
H15B H 0.8295 0.6976 0.0224 0.065 Uiso 1 1 calc R U . . .
C16B C 0.76715(12) 0.60833(12) 0.05700(9) 0.0411(4) Uani 1 1 d . . . . .
C17B C 0.82777(13) 0.55075(13) 0.10578(10) 0.0459(5) Uani 1 1 d . . . . .
C18B C 0.78166(11) 0.49119(11) 0.13507(8) 0.0339(4) Uani 1 1 d . . . . .
C19B C 0.80912(11) 0.42901(11) 0.18690(8) 0.0333(4) Uani 1 1 d . . . . .
H19B H 0.8647 0.4180 0.2081 0.040 Uiso 1 1 calc R U . . .
C20B C 0.75313(10) 0.38400(10) 0.20649(8) 0.0298(4) Uani 1 1 d . . . . .
C21B C 0.81019(10) 0.35388(11) 0.33948(8) 0.0317(4) Uani 1 1 d . . . . .
C22B C 0.79211(11) 0.42716(11) 0.36926(8) 0.0353(4) Uani 1 1 d . . . . .
H22B H 0.7482 0.4620 0.3440 0.042 Uiso 1 1 calc R U . . .
C23B C 0.84104(11) 0.44734(11) 0.43754(8) 0.0346(4) Uani 1 1 d . . . . .
C24B C 0.83769(12) 0.52273(12) 0.48195(9) 0.0390(4) Uani 1 1 d . . . . .
C25B C 0.90494(11) 0.51119(12) 0.55034(8) 0.0369(4) Uani 1 1 d . . . . .
C26B C 0.92742(13) 0.56191(13) 0.61033(9) 0.0443(5) Uani 1 1 d . . . . .
H26B H 0.8991 0.6124 0.6125 0.053 Uiso 1 1 calc R U . . .
C27B C 0.99287(13) 0.53646(14) 0.66748(10) 0.0491(5) Uani 1 1 d . . . . .
H27B H 1.0095 0.5697 0.7098 0.059 Uiso 1 1 calc R U . . .
C28B C 1.03409(13) 0.46358(15) 0.66362(9) 0.0498(5) Uani 1 1 d . . . . .
H28B H 1.0793 0.4481 0.7031 0.060 Uiso 1 1 calc R U . . .
C29B C 1.01114(12) 0.41205(13) 0.60322(9) 0.0429(4) Uani 1 1 d . . . . .
H29B H 1.0396 0.3616 0.6013 0.051 Uiso 1 1 calc R U . . .
C30B C 0.94585(11) 0.43655(12) 0.54636(8) 0.0354(4) Uani 1 1 d . . . . .
C31B C 0.90612(11) 0.39628(11) 0.47559(8) 0.0327(4) Uani 1 1 d . . . . .
C32B C 0.92393(11) 0.32340(11) 0.44559(8) 0.0338(4) Uani 1 1 d . . . . .
H32B H 0.9678 0.2886 0.4710 0.041 Uiso 1 1 calc R U . . .
C33B C 0.87494(10) 0.30242(11) 0.37619(8) 0.0312(4) Uani 1 1 d . . . . .
C34B C 0.87972(10) 0.23199(11) 0.32974(8) 0.0312(4) Uani 1 1 d . . . . .
C35B C 0.93146(11) 0.16376(11) 0.34078(9) 0.0357(4) Uani 1 1 d . . . . .
H35B H 0.9722 0.1562 0.3856 0.043 Uiso 1 1 calc R U . . .
C36B C 0.92302(12) 0.10659(11) 0.28567(9) 0.0382(4) Uani 1 1 d . . . . .
H36B H 0.9581 0.0594 0.2929 0.046 Uiso 1 1 calc R U . . .
C37B C 0.86380(11) 0.11758(11) 0.21992(9) 0.0373(4) Uani 1 1 d . . . . .
H37B H 0.8598 0.0788 0.1822 0.045 Uiso 1 1 calc R U . . .
C38B C 0.81045(11) 0.18470(11) 0.20881(8) 0.0352(4) Uani 1 1 d . . . . .
H38B H 0.7691 0.1913 0.1643 0.042 Uiso 1 1 calc R U . . .
C39B C 0.81853(10) 0.24174(11) 0.26361(8) 0.0311(4) Uani 1 1 d . . . . .


_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
O1A C17A 1.215(2) . ?
O2A C24A 1.213(2) . ?
C1A C39A 1.519(2) . ?
C1A C2A 1.524(3) . ?
C1A C20A 1.529(2) . ?
C1A C21A 1.534(2) . ?
C2A C3A 1.379(3) . ?
C2A C7A 1.401(3) . ?
C3A C4A 1.390(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.393(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.463(3) . ?
C8A C9A 1.396(2) . ?
C8A C20A 1.402(2) . ?
C9A C10A 1.385(3) . ?
C9A H9A 0.9500 . ?
C10A C18A 1.407(2) . ?
C10A C11A 1.486(2) . ?
C11A C12A 1.385(3) . ?
C11A C16A 1.395(3) . ?
C12A C13A 1.396(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.490(2) . ?
C17A C18A 1.487(2) . ?
C18A C19A 1.383(2) . ?
C19A C20A 1.384(2) . ?
C19A H19A 0.9500 . ?
C21A C22A 1.386(2) . ?
C21A C33A 1.396(2) . ?
C22A C23A 1.382(2) . ?
C22A H22A 0.9500 . ?
C23A C31A 1.397(3) . ?
C23A C24A 1.495(2) . ?
C24A C25A 1.494(3) . ?
C25A C26A 1.384(3) . ?
C25A C30A 1.400(3) . ?
C26A C27A 1.385(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.375(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.408(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.382(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.495(2) . ?
C31A C32A 1.385(3) . ?
C32A C33A 1.399(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.470(2) . ?
C34A C35A 1.393(2) . ?
C34A C39A 1.401(2) . ?
C35A C36A 1.383(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.385(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.392(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.378(2) . ?
C38A H38A 0.9500 . ?
O1B C17B 1.213(3) . ?
O2B C24B 1.216(2) . ?
C1B C39B 1.521(2) . ?
C1B C2B 1.522(3) . ?
C1B C20B 1.528(2) . ?
C1B C21B 1.532(2) . ?
C2B C3B 1.379(2) . ?
C2B C7B 1.395(2) . ?
C3B C4B 1.381(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.387(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.466(2) . ?
C8B C9B 1.396(2) . ?
C8B C20B 1.408(2) . ?
C9B C10B 1.380(2) . ?
C9B H9B 0.9500 . ?
C10B C18B 1.402(3) . ?
C10B C11B 1.490(2) . ?
C11B C12B 1.376(3) . ?
C11B C16B 1.398(3) . ?
C12B C13B 1.402(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.367(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.495(3) . ?
C17B C18B 1.482(3) . ?
C18B C19B 1.389(2) . ?
C19B C20B 1.373(2) . ?
C19B H19B 0.9500 . ?
C21B C22B 1.384(2) . ?
C21B C33B 1.399(2) . ?
C22B C23B 1.383(2) . ?
C22B H22B 0.9500 . ?
C23B C31B 1.406(2) . ?
C23B C24B 1.494(2) . ?
C24B C25B 1.493(2) . ?
C25B C26B 1.379(2) . ?
C25B C30B 1.400(3) . ?
C26B C27B 1.388(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.379(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.393(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.379(3) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.490(2) . ?
C31B C32B 1.379(2) . ?
C32B C33B 1.404(2) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.464(2) . ?
C34B C35B 1.385(2) . ?
C34B C39B 1.408(2) . ?
C35B C36B 1.387(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.390(2) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.389(3) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.382(2) . ?
C38B H38B 0.9500 . ?

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
C39A C1A C2A 115.80(14) . . ?
C39A C1A C20A 114.40(13) . . ?
C2A C1A C20A 101.50(13) . . ?
C39A C1A C21A 101.14(13) . . ?
C2A C1A C21A 114.49(14) . . ?
C20A C1A C21A 109.93(13) . . ?
C3A C2A C7A 120.56(19) . . ?
C3A C2A C1A 129.00(17) . . ?
C7A C2A C1A 110.44(15) . . ?
C2A C3A C4A 118.7(2) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 120.8(2) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C6A C5A C4A 120.8(2) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C5A C6A C7A 118.64(19) . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A H6A 120.7 . . ?
C6A C7A C2A 120.38(18) . . ?
C6A C7A C8A 130.74(17) . . ?
C2A C7A C8A 108.85(16) . . ?
C9A C8A C20A 121.24(17) . . ?
C9A C8A C7A 130.11(17) . . ?
C20A C8A C7A 108.64(15) . . ?
C10A C9A C8A 117.23(16) . . ?
C10A C9A H9A 121.4 . . ?
C8A C9A H9A 121.4 . . ?
C9A C10A C18A 120.96(15) . . ?
C9A C10A C11A 130.99(17) . . ?
C18A C10A C11A 108.04(16) . . ?
C12A C11A C16A 120.18(17) . . ?
C12A C11A C10A 131.00(19) . . ?
C16A C11A C10A 108.65(15) . . ?
C11A C12A C13A 117.9(2) . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A H12A 121.1 . . ?
C14A C13A C12A 121.62(19) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C13A C14A C15A 120.47(19) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C16A C15A C14A 118.3(2) . . ?
C16A C15A H15A 120.9 . . ?
C14A C15A H15A 120.9 . . ?
C15A C16A C11A 121.60(17) . . ?
C15A C16A C17A 129.39(18) . . ?
C11A C16A C17A 108.92(15) . . ?
O1A C17A C18A 127.48(16) . . ?
O1A C17A C16A 127.07(17) . . ?
C18A C17A C16A 105.45(15) . . ?
C19A C18A C10A 121.78(16) . . ?
C19A C18A C17A 129.42(16) . . ?
C10A C18A C17A 108.79(14) . . ?
C18A C19A C20A 117.20(16) . . ?
C18A C19A H19A 121.4 . . ?
C20A C19A H19A 121.4 . . ?
C19A C20A C8A 121.42(15) . . ?
C19A C20A C1A 128.25(15) . . ?
C8A C20A C1A 110.31(15) . . ?
C22A C21A C33A 121.70(15) . . ?
C22A C21A C1A 127.40(16) . . ?
C33A C21A C1A 110.86(14) . . ?
C23A C22A C21A 116.67(17) . . ?
C23A C22A H22A 121.7 . . ?
C21A C22A H22A 121.7 . . ?
C22A C23A C31A 122.45(16) . . ?
C22A C23A C24A 128.26(18) . . ?
C31A C23A C24A 109.28(15) . . ?
O2A C24A C25A 127.91(17) . . ?
O2A C24A C23A 127.08(17) . . ?
C25A C24A C23A 105.01(17) . . ?
C26A C25A C30A 121.62(19) . . ?
C26A C25A C24A 129.2(2) . . ?
C30A C25A C24A 109.20(15) . . ?
C25A C26A C27A 117.9(2) . . ?
C25A C26A H26A 121.0 . . ?
C27A C26A H26A 121.0 . . ?
C28A C27A C26A 120.97(19) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A C29A 121.6(2) . . ?
C27A C28A H28A 119.2 . . ?
C29A C28A H28A 119.2 . . ?
C30A C29A C28A 117.5(2) . . ?
C30A C29A H29A 121.2 . . ?
C28A C29A H29A 121.2 . . ?
C29A C30A C25A 120.42(17) . . ?
C29A C30A C31A 131.33(19) . . ?
C25A C30A C31A 108.25(16) . . ?
C32A C31A C23A 120.78(15) . . ?
C32A C31A C30A 130.95(17) . . ?
C23A C31A C30A 108.26(16) . . ?
C31A C32A C33A 117.21(17) . . ?
C31A C32A H32A 121.4 . . ?
C33A C32A H32A 121.4 . . ?
C21A C33A C32A 121.11(16) . . ?
C21A C33A C34A 108.33(14) . . ?
C32A C33A C34A 130.54(16) . . ?
C35A C34A C39A 120.11(15) . . ?
C35A C34A C33A 131.18(15) . . ?
C39A C34A C33A 108.71(15) . . ?
C36A C35A C34A 118.67(16) . . ?
C36A C35A H35A 120.7 . . ?
C34A C35A H35A 120.7 . . ?
C35A C36A C37A 121.13(18) . . ?
C35A C36A H36A 119.4 . . ?
C37A C36A H36A 119.4 . . ?
C36A C37A C38A 120.34(16) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A H37A 119.8 . . ?
C39A C38A C37A 118.96(16) . . ?
C39A C38A H38A 120.5 . . ?
C37A C38A H38A 120.5 . . ?
C38A C39A C34A 120.68(17) . . ?
C38A C39A C1A 128.44(15) . . ?
C34A C39A C1A 110.86(14) . . ?
C39B C1B C2B 113.08(14) . . ?
C39B C1B C20B 117.91(14) . . ?
C2B C1B C20B 101.35(13) . . ?
C39B C1B C21B 101.20(13) . . ?
C2B C1B C21B 111.64(13) . . ?
C20B C1B C21B 112.07(14) . . ?
C3B C2B C7B 120.45(17) . . ?
C3B C2B C1B 128.42(15) . . ?
C7B C2B C1B 111.12(14) . . ?
C2B C3B C4B 118.95(16) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B C5B 120.80(17) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C6B C5B C4B 120.56(19) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C7B C6B C5B 118.38(16) . . ?
C7B C6B H6B 120.8 . . ?
C5B C6B H6B 120.8 . . ?
C6B C7B C2B 120.84(16) . . ?
C6B C7B C8B 130.69(15) . . ?
C2B C7B C8B 108.46(15) . . ?
C9B C8B C20B 121.40(15) . . ?
C9B C8B C7B 129.87(15) . . ?
C20B C8B C7B 108.73(14) . . ?
C10B C9B C8B 117.37(16) . . ?
C10B C9B H9B 121.3 . . ?
C8B C9B H9B 121.3 . . ?
C9B C10B C18B 120.91(15) . . ?
C9B C10B C11B 130.75(16) . . ?
C18B C10B C11B 108.29(15) . . ?
C12B C11B C16B 120.38(17) . . ?
C12B C11B C10B 131.18(18) . . ?
C16B C11B C10B 108.43(16) . . ?
C11B C12B C13B 117.8(2) . . ?
C11B C12B H12B 121.1 . . ?
C13B C12B H12B 121.1 . . ?
C14B C13B C12B 121.5(2) . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B C15B 120.95(19) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C14B C15B C16B 118.0(2) . . ?
C14B C15B H15B 121.0 . . ?
C16B C15B H15B 121.0 . . ?
C15B C16B C11B 121.2(2) . . ?
C15B C16B C17B 130.1(2) . . ?
C11B C16B C17B 108.61(16) . . ?
O1B C17B C18B 127.36(19) . . ?
O1B C17B C16B 126.96(19) . . ?
C18B C17B C16B 105.66(17) . . ?
C19B C18B C10B 121.70(16) . . ?
C19B C18B C17B 129.37(17) . . ?
C10B C18B C17B 108.89(15) . . ?
C20B C19B C18B 117.68(16) . . ?
C20B C19B H19B 121.2 . . ?
C18B C19B H19B 121.2 . . ?
C19B C20B C8B 120.92(15) . . ?
C19B C20B C1B 128.81(15) . . ?
C8B C20B C1B 110.16(14) . . ?
C22B C21B C33B 121.96(15) . . ?
C22B C21B C1B 127.35(15) . . ?
C33B C21B C1B 110.69(15) . . ?
C23B C22B C21B 116.83(16) . . ?
C23B C22B H22B 121.6 . . ?
C21B C22B H22B 121.6 . . ?
C22B C23B C31B 122.18(16) . . ?
C22B C23B C24B 128.81(16) . . ?
C31B C23B C24B 109.00(14) . . ?
O2B C24B C25B 127.05(16) . . ?
O2B C24B C23B 127.67(16) . . ?
C25B C24B C23B 105.27(16) . . ?
C26B C25B C30B 121.97(17) . . ?
C26B C25B C24B 129.05(18) . . ?
C30B C25B C24B 108.98(15) . . ?
C25B C26B C27B 117.5(2) . . ?
C25B C26B H26B 121.2 . . ?
C27B C26B H26B 121.2 . . ?
C28B C27B C26B 120.82(17) . . ?
C28B C27B H27B 119.6 . . ?
C26B C27B H27B 119.6 . . ?
C27B C28B C29B 121.66(18) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B H28B 119.2 . . ?
C30B C29B C28B 117.9(2) . . ?
C30B C29B H29B 121.0 . . ?
C28B C29B H29B 121.0 . . ?
C29B C30B C25B 120.08(16) . . ?
C29B C30B C31B 131.29(18) . . ?
C25B C30B C31B 108.63(15) . . ?
C32B C31B C23B 120.73(15) . . ?
C32B C31B C30B 131.16(16) . . ?
C23B C31B C30B 108.10(15) . . ?
C31B C32B C33B 117.65(16) . . ?
C31B C32B H32B 121.2 . . ?
C33B C32B H32B 121.2 . . ?
C21B C33B C32B 120.65(16) . . ?
C21B C33B C34B 108.74(14) . . ?
C32B C33B C34B 130.59(16) . . ?
C35B C34B C39B 119.97(15) . . ?
C35B C34B C33B 131.60(15) . . ?
C39B C34B C33B 108.43(15) . . ?
C34B C35B C36B 119.18(15) . . ?
C34B C35B H35B 120.4 . . ?
C36B C35B H35B 120.4 . . ?
C35B C36B C37B 120.65(17) . . ?
C35B C36B H36B 119.7 . . ?
C37B C36B H36B 119.7 . . ?
C38B C37B C36B 120.62(16) . . ?
C38B C37B H37B 119.7 . . ?
C36B C37B H37B 119.7 . . ?
C39B C38B C37B 118.91(15) . . ?
C39B C38B H38B 120.5 . . ?
C37B C38B H38B 120.5 . . ?
C38B C39B C34B 120.63(16) . . ?
C38B C39B C1B 128.58(14) . . ?
C34B C39B C1B 110.76(14) . . ?

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
C39A C1A C2A C3A 51.6(2) . . . . ?
C20A C1A C2A C3A 176.09(17) . . . . ?
C21A C1A C2A C3A -65.6(2) . . . . ?
C39A C1A C2A C7A -127.91(15) . . . . ?
C20A C1A C2A C7A -3.39(17) . . . . ?
C21A C1A C2A C7A 114.95(16) . . . . ?
C7A C2A C3A C4A 1.4(3) . . . . ?
C1A C2A C3A C4A -178.03(17) . . . . ?
C2A C3A C4A C5A -0.5(3) . . . . ?
C3A C4A C5A C6A -0.9(3) . . . . ?
C4A C5A C6A C7A 1.4(3) . . . . ?
C5A C6A C7A C2A -0.5(3) . . . . ?
C5A C6A C7A C8A 177.04(18) . . . . ?
C3A C2A C7A C6A -0.9(3) . . . . ?
C1A C2A C7A C6A 178.62(15) . . . . ?
C3A C2A C7A C8A -178.94(15) . . . . ?
C1A C2A C7A C8A 0.59(19) . . . . ?
C6A C7A C8A C9A 5.9(3) . . . . ?
C2A C7A C8A C9A -176.31(17) . . . . ?
C6A C7A C8A C20A -174.93(18) . . . . ?
C2A C7A C8A C20A 2.83(19) . . . . ?
C20A C8A C9A C10A 1.6(2) . . . . ?
C7A C8A C9A C10A -179.40(16) . . . . ?
C8A C9A C10A C18A 2.3(2) . . . . ?
C8A C9A C10A C11A -176.18(16) . . . . ?
C9A C10A C11A C12A 6.3(3) . . . . ?
C18A C10A C11A C12A -172.29(17) . . . . ?
C9A C10A C11A C16A -178.44(17) . . . . ?
C18A C10A C11A C16A 2.93(18) . . . . ?
C16A C11A C12A C13A 0.3(3) . . . . ?
C10A C11A C12A C13A 175.06(17) . . . . ?
C11A C12A C13A C14A 1.0(3) . . . . ?
C12A C13A C14A C15A -1.1(3) . . . . ?
C13A C14A C15A C16A -0.2(3) . . . . ?
C14A C15A C16A C11A 1.5(3) . . . . ?
C14A C15A C16A C17A -174.49(17) . . . . ?
C12A C11A C16A C15A -1.5(2) . . . . ?
C10A C11A C16A C15A -177.37(15) . . . . ?
C12A C11A C16A C17A 175.15(15) . . . . ?
C10A C11A C16A C17A -0.69(17) . . . . ?
C15A C16A C17A O1A -4.7(3) . . . . ?
C11A C16A C17A O1A 178.98(16) . . . . ?
C15A C16A C17A C18A 174.69(16) . . . . ?
C11A C16A C17A C18A -1.66(17) . . . . ?
C9A C10A C18A C19A -3.7(2) . . . . ?
C11A C10A C18A C19A 175.08(14) . . . . ?
C9A C10A C18A C17A 177.24(14) . . . . ?
C11A C10A C18A C17A -3.96(17) . . . . ?
O1A C17A C18A C19A 3.9(3) . . . . ?
C16A C17A C18A C19A -175.45(16) . . . . ?
O1A C17A C18A C10A -177.15(16) . . . . ?
C16A C17A C18A C10A 3.50(17) . . . . ?
C10A C18A C19A C20A 1.1(2) . . . . ?
C17A C18A C19A C20A 179.88(15) . . . . ?
C18A C19A C20A C8A 2.8(2) . . . . ?
C18A C19A C20A C1A -175.21(15) . . . . ?
C9A C8A C20A C19A -4.3(2) . . . . ?
C7A C8A C20A C19A 176.52(14) . . . . ?
C9A C8A C20A C1A 174.12(15) . . . . ?
C7A C8A C20A C1A -5.11(18) . . . . ?
C39A C1A C20A C19A -51.2(2) . . . . ?
C2A C1A C20A C19A -176.61(16) . . . . ?
C21A C1A C20A C19A 61.8(2) . . . . ?
C39A C1A C20A C8A 130.61(15) . . . . ?
C2A C1A C20A C8A 5.16(17) . . . . ?
C21A C1A C20A C8A -116.42(16) . . . . ?
C39A C1A C21A C22A -179.16(17) . . . . ?
C2A C1A C21A C22A -53.9(2) . . . . ?
C20A C1A C21A C22A 59.6(2) . . . . ?
C39A C1A C21A C33A 2.92(18) . . . . ?
C2A C1A C21A C33A 128.18(16) . . . . ?
C20A C1A C21A C33A -118.37(16) . . . . ?
C33A C21A C22A C23A 0.3(3) . . . . ?
C1A C21A C22A C23A -177.44(17) . . . . ?
C21A C22A C23A C31A 1.5(3) . . . . ?
C21A C22A C23A C24A 179.95(18) . . . . ?
C22A C23A C24A O2A 0.9(3) . . . . ?
C31A C23A C24A O2A 179.5(2) . . . . ?
C22A C23A C24A C25A -179.24(18) . . . . ?
C31A C23A C24A C25A -0.7(2) . . . . ?
O2A C24A C25A C26A 0.1(4) . . . . ?
C23A C24A C25A C26A -179.7(2) . . . . ?
O2A C24A C25A C30A -179.5(2) . . . . ?
C23A C24A C25A C30A 0.7(2) . . . . ?
C30A C25A C26A C27A -0.1(3) . . . . ?
C24A C25A C26A C27A -179.7(2) . . . . ?
C25A C26A C27A C28A 0.1(3) . . . . ?
C26A C27A C28A C29A 0.0(3) . . . . ?
C27A C28A C29A C30A -0.1(3) . . . . ?
C28A C29A C30A C25A 0.1(3) . . . . ?
C28A C29A C30A C31A -179.69(19) . . . . ?
C26A C25A C30A C29A 0.1(3) . . . . ?
C24A C25A C30A C29A 179.69(18) . . . . ?
C26A C25A C30A C31A 179.87(18) . . . . ?
C24A C25A C30A C31A -0.5(2) . . . . ?
C22A C23A C31A C32A -1.2(3) . . . . ?
C24A C23A C31A C32A -179.84(16) . . . . ?
C22A C23A C31A C30A 179.06(17) . . . . ?
C24A C23A C31A C30A 0.4(2) . . . . ?
C29A C30A C31A C32A 0.1(3) . . . . ?
C25A C30A C31A C32A -179.68(19) . . . . ?
C29A C30A C31A C23A 179.9(2) . . . . ?
C25A C30A C31A C23A 0.1(2) . . . . ?
C23A C31A C32A C33A -1.0(3) . . . . ?
C30A C31A C32A C33A 178.70(18) . . . . ?
C22A C21A C33A C32A -2.5(3) . . . . ?
C1A C21A C33A C32A 175.57(15) . . . . ?
C22A C21A C33A C34A 178.90(16) . . . . ?
C1A C21A C33A C34A -3.04(19) . . . . ?
C31A C32A C33A C21A 2.8(3) . . . . ?
C31A C32A C33A C34A -178.94(17) . . . . ?
C21A C33A C34A C35A -177.89(18) . . . . ?
C32A C33A C34A C35A 3.7(3) . . . . ?
C21A C33A C34A C39A 1.8(2) . . . . ?
C32A C33A C34A C39A -176.59(18) . . . . ?
C39A C34A C35A C36A 2.7(3) . . . . ?
C33A C34A C35A C36A -177.60(18) . . . . ?
C34A C35A C36A C37A -1.0(3) . . . . ?
C35A C36A C37A C38A -2.0(3) . . . . ?
C36A C37A C38A C39A 3.3(3) . . . . ?
C37A C38A C39A C34A -1.7(3) . . . . ?
C37A C38A C39A C1A 176.91(17) . . . . ?
C35A C34A C39A C38A -1.3(3) . . . . ?
C33A C34A C39A C38A 178.89(16) . . . . ?
C35A C34A C39A C1A 179.85(15) . . . . ?
C33A C34A C39A C1A 0.08(19) . . . . ?
C2A C1A C39A C38A 55.2(2) . . . . ?
C20A C1A C39A C38A -62.3(2) . . . . ?
C21A C1A C39A C38A 179.56(17) . . . . ?
C2A C1A C39A C34A -126.12(15) . . . . ?
C20A C1A C39A C34A 116.34(16) . . . . ?
C21A C1A C39A C34A -1.75(18) . . . . ?
C39B C1B C2B C3B 49.9(2) . . . . ?
C20B C1B C2B C3B 177.06(17) . . . . ?
C21B C1B C2B C3B -63.5(2) . . . . ?
C39B C1B C2B C7B -130.68(14) . . . . ?
C20B C1B C2B C7B -3.50(17) . . . . ?
C21B C1B C2B C7B 115.97(15) . . . . ?
C7B C2B C3B C4B 0.7(3) . . . . ?
C1B C2B C3B C4B -179.92(17) . . . . ?
C2B C3B C4B C5B -0.5(3) . . . . ?
C3B C4B C5B C6B -0.5(3) . . . . ?
C4B C5B C6B C7B 1.2(3) . . . . ?
C5B C6B C7B C2B -1.1(3) . . . . ?
C5B C6B C7B C8B 177.76(16) . . . . ?
C3B C2B C7B C6B 0.1(3) . . . . ?
C1B C2B C7B C6B -179.39(15) . . . . ?
C3B C2B C7B C8B -178.95(15) . . . . ?
C1B C2B C7B C8B 1.55(18) . . . . ?
C6B C7B C8B C9B 3.5(3) . . . . ?
C2B C7B C8B C9B -177.56(16) . . . . ?
C6B C7B C8B C20B -177.61(17) . . . . ?
C2B C7B C8B C20B 1.32(18) . . . . ?
C20B C8B C9B C10B 0.3(2) . . . . ?
C7B C8B C9B C10B 179.04(15) . . . . ?
C8B C9B C10B C18B 0.8(2) . . . . ?
C8B C9B C10B C11B -176.16(15) . . . . ?
C9B C10B C11B C12B -3.0(3) . . . . ?
C18B C10B C11B C12B 179.73(17) . . . . ?
C9B C10B C11B C16B 176.33(16) . . . . ?
C18B C10B C11B C16B -0.95(18) . . . . ?
C16B C11B C12B C13B -2.4(2) . . . . ?
C10B C11B C12B C13B 176.81(16) . . . . ?
C11B C12B C13B C14B -0.6(3) . . . . ?
C12B C13B C14B C15B 2.9(3) . . . . ?
C13B C14B C15B C16B -2.0(3) . . . . ?
C14B C15B C16B C11B -1.1(3) . . . . ?
C14B C15B C16B C17B -179.80(19) . . . . ?
C12B C11B C16B C15B 3.4(3) . . . . ?
C10B C11B C16B C15B -176.05(17) . . . . ?
C12B C11B C16B C17B -177.69(16) . . . . ?
C10B C11B C16B C17B 2.90(19) . . . . ?
C15B C16B C17B O1B -6.3(4) . . . . ?
C11B C16B C17B O1B 174.8(2) . . . . ?
C15B C16B C17B C18B 175.14(19) . . . . ?
C11B C16B C17B C18B -3.7(2) . . . . ?
C9B C10B C18B C19B -1.1(2) . . . . ?
C11B C10B C18B C19B 176.52(15) . . . . ?
C9B C10B C18B C17B -179.02(15) . . . . ?
C11B C10B C18B C17B -1.42(18) . . . . ?
O1B C17B C18B C19B 6.8(3) . . . . ?
C16B C17B C18B C19B -174.63(17) . . . . ?
O1B C17B C18B C10B -175.4(2) . . . . ?
C16B C17B C18B C10B 3.1(2) . . . . ?
C10B C18B C19B C20B 0.2(2) . . . . ?
C17B C18B C19B C20B 177.63(17) . . . . ?
C18B C19B C20B C8B 1.0(2) . . . . ?
C18B C19B C20B C1B -174.89(15) . . . . ?
C9B C8B C20B C19B -1.2(2) . . . . ?
C7B C8B C20B C19B 179.80(14) . . . . ?
C9B C8B C20B C1B 175.35(14) . . . . ?
C7B C8B C20B C1B -3.64(17) . . . . ?
C39B C1B C20B C19B -55.5(2) . . . . ?
C2B C1B C20B C19B -179.51(16) . . . . ?
C21B C1B C20B C19B 61.3(2) . . . . ?
C39B C1B C20B C8B 128.25(15) . . . . ?
C2B C1B C20B C8B 4.28(16) . . . . ?
C21B C1B C20B C8B -114.88(16) . . . . ?
C39B C1B C21B C22B 176.03(17) . . . . ?
C2B C1B C21B C22B -63.4(2) . . . . ?
C20B C1B C21B C22B 49.5(2) . . . . ?
C39B C1B C21B C33B -3.53(18) . . . . ?
C2B C1B C21B C33B 117.04(16) . . . . ?
C20B C1B C21B C33B -130.05(16) . . . . ?
C33B C21B C22B C23B -0.2(3) . . . . ?
C1B C21B C22B C23B -179.74(17) . . . . ?
C21B C22B C23B C31B -0.2(3) . . . . ?
C21B C22B C23B C24B 178.09(18) . . . . ?
C22B C23B C24B O2B -1.1(3) . . . . ?
C31B C23B C24B O2B 177.4(2) . . . . ?
C22B C23B C24B C25B -179.84(18) . . . . ?
C31B C23B C24B C25B -1.4(2) . . . . ?
O2B C24B C25B C26B 2.7(3) . . . . ?
C23B C24B C25B C26B -178.53(19) . . . . ?
O2B C24B C25B C30B -177.5(2) . . . . ?
C23B C24B C25B C30B 1.3(2) . . . . ?
C30B C25B C26B C27B 0.1(3) . . . . ?
C24B C25B C26B C27B 179.86(19) . . . . ?
C25B C26B C27B C28B 0.7(3) . . . . ?
C26B C27B C28B C29B -1.1(3) . . . . ?
C27B C28B C29B C30B 0.7(3) . . . . ?
C28B C29B C30B C25B 0.1(3) . . . . ?
C28B C29B C30B C31B -179.44(19) . . . . ?
C26B C25B C30B C29B -0.5(3) . . . . ?
C24B C25B C30B C29B 179.66(17) . . . . ?
C26B C25B C30B C31B 179.13(17) . . . . ?
C24B C25B C30B C31B -0.7(2) . . . . ?
C22B C23B C31B C32B 0.3(3) . . . . ?
C24B C23B C31B C32B -178.27(16) . . . . ?
C22B C23B C31B C30B 179.59(16) . . . . ?
C24B C23B C31B C30B 1.0(2) . . . . ?
C29B C30B C31B C32B -1.4(3) . . . . ?
C25B C30B C31B C32B 178.97(18) . . . . ?
C29B C30B C31B C23B 179.4(2) . . . . ?
C25B C30B C31B C23B -0.2(2) . . . . ?
C23B C31B C32B C33B 0.0(3) . . . . ?
C30B C31B C32B C33B -179.11(17) . . . . ?
C22B C21B C33B C32B 0.5(3) . . . . ?
C1B C21B C33B C32B -179.90(15) . . . . ?
C22B C21B C33B C34B -178.05(16) . . . . ?
C1B C21B C33B C34B 1.5(2) . . . . ?
C31B C32B C33B C21B -0.4(3) . . . . ?
C31B C32B C33B C34B 177.83(17) . . . . ?
C21B C33B C34B C35B -178.91(19) . . . . ?
C32B C33B C34B C35B 2.7(3) . . . . ?
C21B C33B C34B C39B 1.4(2) . . . . ?
C32B C33B C34B C39B -177.01(18) . . . . ?
C39B C34B C35B C36B 1.2(3) . . . . ?
C33B C34B C35B C36B -178.51(18) . . . . ?
C34B C35B C36B C37B 0.4(3) . . . . ?
C35B C36B C37B C38B -1.9(3) . . . . ?
C36B C37B C38B C39B 1.7(3) . . . . ?
C37B C38B C39B C34B -0.1(3) . . . . ?
C37B C38B C39B C1B -177.50(17) . . . . ?
C35B C34B C39B C38B -1.3(3) . . . . ?
C33B C34B C39B C38B 178.43(16) . . . . ?
C35B C34B C39B C1B 176.48(16) . . . . ?
C33B C34B C39B C1B -3.8(2) . . . . ?
C2B C1B C39B C38B 62.4(2) . . . . ?
C20B C1B C39B C38B -55.5(2) . . . . ?
C21B C1B C39B C38B -178.03(17) . . . . ?
C2B C1B C39B C34B -115.15(15) . . . . ?
C20B C1B C39B C34B 126.96(16) . . . . ?
C21B C1B C39B C34B 4.39(18) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4cnspiro
_database_code_depnum_ccdc_archive 'CCDC 1035932'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   14.0610(12)
_cell_length_b                   15.0528(14)
_cell_length_c                   33.272(3)
_cell_angle_alpha                99.814(7)
_cell_angle_beta                 90.613(7)
_cell_angle_gamma                92.172(7)
_cell_volume                     6933.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1A C -0.0410(9) 0.6876(7) 0.4265(3)
C2A C 0.0523(9) 0.6690(7) 0.4465(3)
C3A C 0.1448(10) 0.6821(8) 0.4343(3)
H3A H 0.1564 0.7035 0.4098
C4A C 0.2184(9) 0.6640(7) 0.4577(3)
C5A C 0.3249(9) 0.6648(7) 0.4525(3)
C6A C 0.3693(10) 0.6391(8) 0.4891(3)
C7A C 0.4634(10) 0.6368(9) 0.5005(4)
H7A H 0.5117 0.6526 0.4834
C8A C 0.4870(12) 0.6106(9) 0.5381(5)
H8A H 0.5505 0.6028 0.5454
C9A C 0.4135(12) 0.5969(10) 0.5635(4)
H9A H 0.4292 0.5834 0.5893
C10A C 0.3144(11) 0.6019(9) 0.5535(4)
H10A H 0.2661 0.5920 0.5717
C11A C 0.2946(10) 0.6224(8) 0.5152(4)
C12A C 0.2012(9) 0.6341(7) 0.4954(3)
C13A C 0.1083(8) 0.6209(7) 0.5088(3)
H13A H 0.0965 0.6011 0.5337
C14A C 0.0362(9) 0.6381(7) 0.4841(3)
C15A C -0.0682(9) 0.6329(7) 0.4888(4)
C16A C -0.1207(10) 0.6085(8) 0.5206(3)
H16A H -0.0907 0.5911 0.5433
C17A C -0.2184(10) 0.6105(8) 0.5177(4)
H17A H -0.2544 0.5935 0.5390
C18A C -0.2674(10) 0.6365(9) 0.4850(4)
H18A H -0.3343 0.6364 0.4845
C19A C -0.2131(11) 0.6633(9) 0.4520(4)
H19A H -0.2428 0.6809 0.4293
C20A C -0.1169(10) 0.6618(8) 0.4557(3)
C21A C 0.3737(11) 0.6907(8) 0.4196(4)
C22A C 0.4776(11) 0.6917(9) 0.4169(4)
N23A N 0.5564(8) 0.6920(8) 0.4139(3)
C24A C 0.3255(12) 0.7213(11) 0.3885(5)
N25A N 0.2846(10) 0.7492(10) 0.3617(3)
C26A C -0.0502(8) 0.6412(7) 0.3810(3)
C27A C -0.0551(7) 0.5494(7) 0.3670(3)
H27A H -0.0602 0.5075 0.3849
C28A C -0.0520(8) 0.5221(7) 0.3245(3)
C29A C -0.0490(8) 0.4306(8) 0.2998(3)
C30A C -0.0332(7) 0.4473(7) 0.2561(3)
C31A C -0.0249(7) 0.3850(7) 0.2196(3)
H31A H -0.0288 0.3224 0.2193
C32A C -0.0106(8) 0.4207(8) 0.1836(3)
H32A H -0.0017 0.3813 0.1589
C33A C -0.0094(8) 0.5111(8) 0.1839(3)
H33A H -0.0012 0.5326 0.1592
C34A C -0.0199(7) 0.5740(8) 0.2202(3)
H34A H -0.0174 0.6365 0.2201
C35A C -0.0339(7) 0.5406(7) 0.2553(3)
C36A C -0.0452(7) 0.5898(8) 0.2993(3)
C37A C -0.0417(7) 0.6811(7) 0.3126(3)
H37A H -0.0394 0.7238 0.2950
C38A C -0.0421(8) 0.7043(7) 0.3552(3)
C39A C -0.0383(9) 0.7971(8) 0.3792(3)
C40A C -0.0301(10) 0.8827(8) 0.3684(4)
H40A H -0.0282 0.8902 0.3409
C41A C -0.0251(10) 0.9547(8) 0.3994(4)
H41A H -0.0196 1.0134 0.3933
C42A C -0.0279(11) 0.9428(9) 0.4407(4)
H42A H -0.0236 0.9944 0.4611
C43A C -0.0364(9) 0.8637(8) 0.4520(3)
H43A H -0.0393 0.8583 0.4797
C44A C -0.0408(8) 0.7882(7) 0.4215(3)
C45A C -0.0529(8) 0.3510(8) 0.3114(3)
C46A C -0.0448(9) 0.2658(9) 0.2850(3)
N47A N -0.0387(9) 0.1962(7) 0.2650(3)
C48A C -0.0662(9) 0.3453(7) 0.3552(4)
N49A N -0.0726(8) 0.3367(6) 0.3878(3)
C1B C 0.3856(7) 0.1295(6) 0.3404(3)
C2B C 0.4475(9) 0.1423(6) 0.3810(3)
C3B C 0.5421(9) 0.1405(7) 0.3865(3)
H3B H 0.5847 0.1400 0.3649
C4B C 0.5728(9) 0.1394(7) 0.4264(3)
C5B C 0.6696(10) 0.1380(7) 0.4425(3)
C6B C 0.6613(10) 0.1210(7) 0.4853(3)
C7B C 0.7327(9) 0.1006(8) 0.5121(3)
H7B H 0.7975 0.1000 0.5054
C8B C 0.6997(12) 0.0813(8) 0.5498(4)
H8B H 0.7431 0.0667 0.5692
C9B C 0.6028(12) 0.0839(8) 0.5583(4)
H9B H 0.5832 0.0716 0.5838
C10B C 0.5318(9) 0.1040(7) 0.5309(3)
H10B H 0.4671 0.1051 0.5377
C11B C 0.5630(9) 0.1220(7) 0.4932(3)
C12B C 0.5059(9) 0.1382(8) 0.4582(3)
C13B C 0.4114(9) 0.1458(7) 0.4532(3)
H13B H 0.3698 0.1485 0.4753
C14B C 0.3783(9) 0.1495(7) 0.4141(3)
C15B C 0.2805(9) 0.1532(7) 0.3979(3)
C16B C 0.1964(8) 0.1642(7) 0.4180(3)
H16B H 0.1945 0.1709 0.4466
C17B C 0.1141(9) 0.1654(7) 0.3949(4)
H17B H 0.0558 0.1753 0.4082
C18B C 0.1156(9) 0.1522(7) 0.3525(4)
H18B H 0.0584 0.1528 0.3377
C19B C 0.2005(9) 0.1382(7) 0.3318(3)
H19B H 0.2022 0.1281 0.3032
C20B C 0.2805(9) 0.1397(7) 0.3549(3)
C21B C 0.7530(10) 0.1526(8) 0.4231(3)
C22B C 0.8443(12) 0.1571(9) 0.4419(4)
N23B N 0.9180(9) 0.1618(8) 0.4572(3)
C24B C 0.7529(9) 0.1683(9) 0.3805(4)
N25B N 0.7551(8) 0.1795(8) 0.3483(3)
C26B C 0.4210(7) 0.1891(7) 0.3102(3)
C27B C 0.4223(8) 0.2814(7) 0.3148(3)
H27B H 0.4061 0.3171 0.3396
C28B C 0.4486(8) 0.3202(7) 0.2811(3)
C29B C 0.4555(8) 0.4152(8) 0.2751(3)
C30B C 0.4769(8) 0.4134(9) 0.2299(3)
C31B C 0.4834(8) 0.4816(8) 0.2060(4)
H31B H 0.4759 0.5425 0.2172
C32B C 0.5017(8) 0.4545(10) 0.1643(4)
H32B H 0.5044 0.4980 0.1471
C33B C 0.5160(9) 0.3646(9) 0.1479(4)
H33B H 0.5317 0.3493 0.1203
C34B C 0.5074(8) 0.2978(8) 0.1714(3)
H34B H 0.5158 0.2372 0.1599
C35B C 0.4861(8) 0.3220(8) 0.2125(3)
C36B C 0.4728(8) 0.2636(7) 0.2429(3)
C37B C 0.4743(8) 0.1744(7) 0.2402(3)
H37B H 0.4920 0.1385 0.2156
C38B C 0.4493(8) 0.1333(7) 0.2739(3)
C39B C 0.4449(8) 0.0392(7) 0.2781(3)
C40B C 0.4686(9) -0.0389(8) 0.2538(3)
H40B H 0.4931 -0.0369 0.2278
C41B C 0.4569(10) -0.1219(8) 0.2670(4)
H41B H 0.4778 -0.1749 0.2509
C42B C 0.4151(9) -0.1248(8) 0.3032(4)
H42B H 0.4059 -0.1811 0.3114
C43B C 0.3851(9) -0.0485(7) 0.3287(3)
H43B H 0.3533 -0.0527 0.3531
C44B C 0.4039(8) 0.0332(7) 0.3168(3)
C45B C 0.4490(8) 0.4927(8) 0.3022(4)
C46B C 0.4288(8) 0.4857(7) 0.3472(4)
N47B N 0.4155(8) 0.4824(7) 0.3798(3)
C48B C 0.4571(11) 0.5831(10) 0.2939(4)
N49B N 0.4619(10) 0.6533(8) 0.2862(4)
C1C C 0.2663(8) 0.6894(7) 0.1584(3)
C2C C 0.2443(8) 0.6344(7) 0.1926(3)
C3C C 0.2445(7) 0.5410(7) 0.1900(3)
H3C H 0.2551 0.5032 0.1650
C4C C 0.2285(7) 0.5054(7) 0.2253(3)
C5C C 0.2237(7) 0.4141(7) 0.2348(3)
C6C C 0.2045(8) 0.4202(8) 0.2792(3)
C7C C 0.2005(8) 0.3550(7) 0.3042(3)
H7C H 0.2079 0.2938 0.2936
C8C C 0.1849(8) 0.3840(7) 0.3461(3)
H8C H 0.1816 0.3417 0.3639
C9C C 0.1746(8) 0.4728(8) 0.3608(3)
H9C H 0.1630 0.4902 0.3888
C10C C 0.1806(7) 0.5399(7) 0.3363(3)
H10C H 0.1740 0.6011 0.3473
C11C C 0.1963(7) 0.5126(7) 0.2955(3)
C12C C 0.2066(7) 0.5669(7) 0.2628(3)
C13C C 0.2034(7) 0.6599(7) 0.2653(3)
H13C H 0.1906 0.6986 0.2898
C14C C 0.2207(8) 0.6921(7) 0.2284(3)
C15C C 0.2247(8) 0.7864(7) 0.2224(3)
C16C C 0.2064(9) 0.8662(7) 0.2470(3)
H16C H 0.1861 0.8668 0.2739
C17C C 0.2178(9) 0.9441(8) 0.2323(3)
H17C H 0.2099 0.9988 0.2502
C18C C 0.2408(9) 0.9473(8) 0.1920(4)
H18C H 0.2434 1.0025 0.1823
C19C C 0.2603(8) 0.8658(7) 0.1656(3)
H19C H 0.2797 0.8663 0.1387
C20C C 0.2501(8) 0.7862(7) 0.1805(3)
C21C C 0.2319(8) 0.3353(8) 0.2085(3)
C22C C 0.2219(10) 0.2469(9) 0.2187(4)
N23C N 0.2187(9) 0.1771(7) 0.2251(3)
C24C C 0.2441(8) 0.3346(7) 0.1639(4)
N25C N 0.2489(8) 0.3325(7) 0.1299(3)
C26C C 0.2099(8) 0.6637(7) 0.1193(3)
C27C C 0.1146(8) 0.6679(7) 0.1126(3)
H27C H 0.0737 0.6845 0.1345
C28C C 0.0783(8) 0.6472(7) 0.0726(3)
C29C C -0.0166(9) 0.6512(7) 0.0560(3)
C30C C -0.0107(10) 0.6245(7) 0.0089(3)
C31C C -0.0816(9) 0.6188(7) -0.0203(4)
H31C H -0.1447 0.6321 -0.0133
C32C C -0.0556(10) 0.5923(8) -0.0609(3)
H32C H -0.1006 0.5856 -0.0824
C33C C 0.0403(11) 0.5762(7) -0.0680(3)
H33C H 0.0571 0.5575 -0.0953
C34C C 0.1140(9) 0.5848(7) -0.0391(3)
H34C H 0.1779 0.5762 -0.0462
C35C C 0.0849(9) 0.6078(7) 0.0024(3)
C36C C 0.1435(9) 0.6205(7) 0.0402(3)
C37C C 0.2369(9) 0.6151(7) 0.0461(3)
H37C H 0.2771 0.5980 0.0239
C38C C 0.2731(8) 0.6354(7) 0.0856(3)
C39C C 0.3691(9) 0.6435(7) 0.1016(3)
C40C C 0.4543(9) 0.6270(8) 0.0816(3)
H40C H 0.4546 0.6028 0.0536
C41C C 0.5378(9) 0.6466(8) 0.1032(3)
H41C H 0.5960 0.6363 0.0899
C42C C 0.5383(9) 0.6827(8) 0.1463(4)
H42C H 0.5961 0.6966 0.1608
C43C C 0.4540(8) 0.6964(7) 0.1654(3)
H43C H 0.4536 0.7195 0.1935
C44C C 0.3699(8) 0.6770(7) 0.1445(3)
C45C C -0.0988(9) 0.6685(9) 0.0768(4)
C46C C -0.1011(9) 0.6908(8) 0.1216(4)
N47C N -0.1024(8) 0.7053(8) 0.1550(3)
C48C C -0.1889(13) 0.6725(11) 0.0578(5)
N49C N -0.2641(10) 0.6804(10) 0.0440(4)
C1D C 0.7768(8) 0.1461(7) 0.1440(3)
C2D C 0.7177(9) 0.1453(7) 0.1042(3)
C3D C 0.6209(8) 0.1258(7) 0.0982(3)
H3D H 0.5829 0.1118 0.1195
C4D C 0.5817(9) 0.1276(7) 0.0601(3)
C5D C 0.4857(9) 0.1103(7) 0.0449(3)
C6D C 0.4871(10) 0.1191(7) -0.0001(3)
C7D C 0.4155(9) 0.1095(8) -0.0291(3)
H7D H 0.3526 0.0934 -0.0232
C8D C 0.4415(10) 0.1251(7) -0.0684(3)
H8D H 0.3945 0.1200 -0.0890
C9D C 0.5319(10) 0.1469(8) -0.0770(4)
H9D H 0.5461 0.1558 -0.1036
C10D C 0.6053(9) 0.1570(7) -0.0477(3)
H10D H 0.6679 0.1729 -0.0540
C11D C 0.5815(9) 0.1424(7) -0.0089(3)
C12D C 0.6404(9) 0.1467(7) 0.0288(3)
C13D C 0.7364(9) 0.1635(7) 0.0345(3)
H13D H 0.7743 0.1755 0.0128
C14D C 0.7758(8) 0.1626(7) 0.0713(3)
C15D C 0.8755(9) 0.1728(6) 0.0865(3)
C16D C 0.9619(9) 0.1898(7) 0.0672(3)
H16D H 0.9617 0.2003 0.0402
C17D C 1.0469(9) 0.1905(7) 0.0890(4)
H17D H 1.1044 0.2032 0.0765
C18D C 1.0495(9) 0.1729(7) 0.1293(4)
H18D H 1.1085 0.1706 0.1426
C19D C 0.9661(9) 0.1588(8) 0.1495(3)
H19D H 0.9673 0.1490 0.1767
C20D C 0.8817(9) 0.1599(7) 0.1287(3)
C21D C 0.4062(10) 0.0873(8) 0.0644(3)
C22D C 0.3105(11) 0.0697(10) 0.0471(4)
N23D N 0.2342(9) 0.0569(9) 0.0351(3)
C24D C 0.4098(9) 0.0775(8) 0.1075(4)
N25D N 0.4137(8) 0.0680(8) 0.1410(3)
C26D C 0.7549(7) 0.2266(8) 0.1779(3)
C27D C 0.7541(7) 0.3151(7) 0.1778(3)
H27D H 0.7667 0.3380 0.1538
C28D C 0.7351(7) 0.3720(7) 0.2128(3)
C29D C 0.7299(8) 0.4721(8) 0.2231(3)
C30D C 0.7142(8) 0.4945(8) 0.2682(3)
C31D C 0.7084(8) 0.5787(7) 0.2930(3)
H31D H 0.7134 0.6330 0.2826
C32D C 0.6944(9) 0.5767(8) 0.3346(4)
H32D H 0.6887 0.6318 0.3524
C33D C 0.6889(8) 0.5002(8) 0.3502(3)
H33D H 0.6810 0.5032 0.3784
C34D C 0.6949(8) 0.4130(8) 0.3242(3)
H34D H 0.6890 0.3589 0.3347
C35D C 0.7097(8) 0.4133(7) 0.2828(3)
C36D C 0.7206(7) 0.3344(7) 0.2499(3)
C37D C 0.7187(8) 0.2451(7) 0.2507(3)
H37D H 0.7075 0.2221 0.2748
C38D C 0.7341(8) 0.1887(7) 0.2138(3)
C39D C 0.7347(9) 0.0882(8) 0.2052(4)
C40D C 0.7184(9) 0.0259(9) 0.2296(4)
H40D H 0.7032 0.0437 0.2572
C41D C 0.7249(9) -0.0656(9) 0.2129(4)
H41D H 0.7131 -0.1102 0.2291
C42D C 0.7489(9) -0.0902(8) 0.1720(4)
H42D H 0.7519 -0.1518 0.1610
C43D C 0.7681(8) -0.0286(8) 0.1477(4)
H43D H 0.7848 -0.0467 0.1203
C44D C 0.7624(8) 0.0619(8) 0.1641(3)
C45D C 0.7359(9) 0.5305(8) 0.1972(3)
C46D C 0.7436(9) 0.5052(8) 0.1532(4)
N47D N 0.7499(7) 0.4869(7) 0.1185(3)
C48D C 0.7285(10) 0.6310(10) 0.2104(3)
N49D N 0.7213(9) 0.7071(7) 0.2205(3)
C1L C 1.0298(10) 0.9514(9) 0.0623(4)
H1L1 H 1.0651 0.9899 0.0462
H1L2 H 1.0173 0.9880 0.0889
Cl1 Cl 1.0967(4) 0.8677(3) 0.06938(14)
Cl2 Cl 0.9205(3) 0.9157(3) 0.03746(12)
C2L C 0.4382(10) 0.3729(9) 0.0159(4)
H2L1 H 0.4164 0.4241 0.0041
H2L2 H 0.4375 0.3199 -0.0058
Cl3 Cl 0.5581(3) 0.3973(3) 0.03626(10)
Cl4 Cl 0.3642(3) 0.3529(3) 0.05351(11)

#END
_chemical_name_systematic        4O-spiro
