# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1431660'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H61 N O0.50'
_chemical_formula_weight         690.00

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5040(8)
_cell_length_b                   13.6366(15)
_cell_length_c                   18.682(2)
_cell_angle_alpha                108.030(13)
_cell_angle_beta                 90.073(12)
_cell_angle_gamma                102.751(12)
_cell_volume                     2003.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      4.6
_cell_measurement_theta_max      51.5

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24996
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.13
_reflns_number_total             7396
_reflns_number_gt                3301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     443
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_restrained_S_all      0.769
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4651(3) 0.5983(2) 0.65852(14) 0.0291(6) Uani 1 1 d . . .
H1 H 0.4454 0.5344 0.6171 0.035 Uiso 1 1 calc R . .
C2 C 0.4719(3) 0.69990(19) 0.65446(14) 0.0266(6) Uani 1 1 d . . .
C3 C 0.5102(3) 0.77573(19) 0.72836(13) 0.0237(5) Uani 1 1 d . . .
C4 C 0.5134(3) 0.71637(19) 0.77977(14) 0.0244(6) Uani 1 1 d . . .
C5 C 0.4928(3) 0.60764(19) 0.73474(14) 0.0266(6) Uani 1 1 d . . .
C6 C 0.4365(3) 0.7318(2) 0.59044(14) 0.0305(6) Uani 1 1 d . . .
C7 C 0.3763(3) 0.6571(2) 0.51985(15) 0.0387(7) Uani 1 1 d . . .
H7 H 0.3666 0.5839 0.5127 0.046 Uiso 1 1 calc R . .
C8 C 0.3312(4) 0.6877(3) 0.46098(16) 0.0496(9) Uani 1 1 d . . .
H8 H 0.2926 0.6359 0.4135 0.059 Uiso 1 1 calc R . .
C9 C 0.3421(4) 0.7946(3) 0.47083(18) 0.0586(10) Uani 1 1 d . . .
H9 H 0.3064 0.8156 0.4308 0.070 Uiso 1 1 calc R . .
C10 C 0.4045(4) 0.8695(3) 0.53859(18) 0.0507(9) Uani 1 1 d . . .
H10 H 0.4134 0.9423 0.5446 0.061 Uiso 1 1 calc R . .
C11 C 0.4560(3) 0.8405(2) 0.59964(15) 0.0342(7) Uani 1 1 d . . .
C12 C 0.5336(3) 0.9194(2) 0.67095(15) 0.0313(6) Uani 1 1 d . . .
C13 C 0.5909(3) 1.0267(2) 0.67616(17) 0.0400(7) Uani 1 1 d . . .
H13 H 0.5729 1.0483 0.6337 0.048 Uiso 1 1 calc R . .
C14 C 0.6715(4) 1.1010(2) 0.74041(17) 0.0412(7) Uani 1 1 d . . .
H14 H 0.7069 1.1731 0.7427 0.049 Uiso 1 1 calc R . .
C15 C 0.7008(3) 1.0696(2) 0.80226(16) 0.0356(7) Uani 1 1 d . . .
H15 H 0.7584 1.1201 0.8468 0.043 Uiso 1 1 calc R . .
C16 C 0.6468(3) 0.96560(19) 0.79907(14) 0.0288(6) Uani 1 1 d . . .
H16 H 0.6688 0.9459 0.8419 0.035 Uiso 1 1 calc R . .
C17 C 0.5602(3) 0.88718(19) 0.73499(14) 0.0262(6) Uani 1 1 d . . .
C18 C 0.5098(3) 0.74108(19) 0.86108(14) 0.0267(6) Uani 1 1 d . . .
C19 C 0.4772(3) 0.83648(19) 0.90869(14) 0.0295(6) Uani 1 1 d . . .
H19 H 0.4590 0.8878 0.8870 0.035 Uiso 1 1 calc R . .
C20 C 0.4712(4) 0.8571(2) 0.98538(15) 0.0381(7) Uani 1 1 d . . .
H20 H 0.4487 0.9219 1.0157 0.046 Uiso 1 1 calc R . .
C21 C 0.4979(4) 0.7833(2) 1.01864(17) 0.0460(8) Uani 1 1 d . . .
H21 H 0.4997 0.7989 1.0719 0.055 Uiso 1 1 calc R . .
C22 C 0.5217(4) 0.6874(2) 0.97360(16) 0.0431(8) Uani 1 1 d . . .
H22 H 0.5358 0.6363 0.9965 0.052 Uiso 1 1 calc R . .
C23 C 0.5259(3) 0.6626(2) 0.89482(15) 0.0325(6) Uani 1 1 d . . .
C24 C 0.5372(3) 0.5562(2) 0.84735(15) 0.0336(6) Uani 1 1 d . . .
C25 C 0.5679(4) 0.4785(2) 0.87694(18) 0.0471(8) Uani 1 1 d . . .
H25 H 0.5922 0.4970 0.9298 0.056 Uiso 1 1 calc R . .
C26 C 0.5641(4) 0.3766(2) 0.83197(19) 0.0519(9) Uani 1 1 d . . .
H26 H 0.5860 0.3261 0.8536 0.062 Uiso 1 1 calc R . .
C27 C 0.5278(4) 0.3483(2) 0.75458(19) 0.0472(8) Uani 1 1 d . . .
H27 H 0.5215 0.2776 0.7234 0.057 Uiso 1 1 calc R . .
C28 C 0.5013(3) 0.4223(2) 0.72344(17) 0.0384(7) Uani 1 1 d . . .
H28 H 0.4769 0.4019 0.6705 0.046 Uiso 1 1 calc R . .
C29 C 0.5092(3) 0.52816(19) 0.76796(15) 0.0296(6) Uani 1 1 d . . .
N1 N 0.0122(3) 0.74693(17) 0.74752(12) 0.0328(5) Uani 1 1 d . B .
C30 C 0.0952(3) 0.6572(2) 0.74204(17) 0.0371(7) Uani 1 1 d . . .
H30A H 0.1708 0.6782 0.7874 0.044 Uiso 1 1 calc R . .
H30B H 0.1606 0.6485 0.6976 0.044 Uiso 1 1 calc R . .
C31 C -0.0164(4) 0.5500(2) 0.73521(18) 0.0425(7) Uani 1 1 d . . .
H31A H -0.0929 0.5587 0.7753 0.051 Uiso 1 1 calc R . .
H31B H -0.0797 0.5214 0.6857 0.051 Uiso 1 1 calc R . .
C32 C 0.0833(4) 0.4730(2) 0.74254(18) 0.0438(7) Uani 1 1 d . . .
H32A H 0.1427 0.5007 0.7930 0.053 Uiso 1 1 calc R . .
H32B H 0.1639 0.4681 0.7042 0.053 Uiso 1 1 calc R . .
C33 C -0.0220(4) 0.3626(2) 0.7322(2) 0.0587(9) Uani 1 1 d . . .
H33A H -0.1054 0.3676 0.7685 0.088 Uiso 1 1 calc R . .
H33B H 0.0454 0.3169 0.7407 0.088 Uiso 1 1 calc R . .
H33C H -0.0737 0.3323 0.6807 0.088 Uiso 1 1 calc R . .
C34 C -0.1109(3) 0.7179(2) 0.68090(14) 0.0343(6) Uani 1 1 d . . .
H34A H -0.1981 0.6577 0.6834 0.041 Uiso 1 1 calc R . .
H34B H -0.1601 0.7788 0.6860 0.041 Uiso 1 1 calc R . .
C35 C -0.0443(4) 0.6878(2) 0.60388(15) 0.0427(7) Uani 1 1 d . . .
H35A H -0.0033 0.6229 0.5959 0.051 Uiso 1 1 calc R . .
H35B H 0.0469 0.7456 0.6012 0.051 Uiso 1 1 calc R . .
C36 C -0.1761(4) 0.6681(3) 0.54278(16) 0.0499(8) Uani 1 1 d . . .
H36A H -0.2680 0.6118 0.5470 0.060 Uiso 1 1 calc R . .
H36B H -0.2155 0.7336 0.5510 0.060 Uiso 1 1 calc R . .
C37 C -0.1188(5) 0.6354(3) 0.46389(19) 0.0731(12) Uani 1 1 d . . .
H37A H -0.0279 0.6910 0.4593 0.110 Uiso 1 1 calc R . .
H37B H -0.2075 0.6252 0.4268 0.110 Uiso 1 1 calc R . .
H37C H -0.0839 0.5690 0.4546 0.110 Uiso 1 1 calc R . .
C38 C 0.1435(3) 0.8432(2) 0.74866(16) 0.0367(7) Uani 1 1 d . . .
H38A H 0.2005 0.8250 0.7019 0.044 Uiso 1 1 calc R . .
H38B H 0.2230 0.8589 0.7918 0.044 Uiso 1 1 calc R . .
C39 C 0.0852(4) 0.9429(2) 0.75486(19) 0.0474(8) Uani 1 1 d . . .
H39A H 0.0333 0.9361 0.7055 0.057 Uiso 1 1 calc R . .
H39B H 0.0031 0.9509 0.7925 0.057 Uiso 1 1 calc R . .
C40 C 0.2216(5) 1.0397(3) 0.7779(3) 0.0813(13) Uani 1 1 d . . .
H40A H 0.3051 1.0297 0.7412 0.098 Uiso 1 1 calc R . .
H40B H 0.2711 1.0468 0.8278 0.098 Uiso 1 1 calc R . .
C41 C 0.1723(5) 1.1410(3) 0.7827(3) 0.0796(13) Uani 1 1 d . . .
H41A H 0.1236 1.1350 0.7336 0.119 Uiso 1 1 calc R . .
H41B H 0.2678 1.2003 0.7970 0.119 Uiso 1 1 calc R . .
H41C H 0.0936 1.1535 0.8208 0.119 Uiso 1 1 calc R . .
C42 C -0.0789(3) 0.7704(2) 0.81836(15) 0.0407(7) Uani 1 1 d . . .
H42A H -0.1702 0.7090 0.8138 0.049 Uiso 1 1 calc R A 1
H42B H -0.1248 0.8324 0.8221 0.049 Uiso 1 1 calc R A 1
C43A C 0.0255(8) 0.7932(6) 0.8905(4) 0.0433(19) Uiso 0.50 1 d P B 1
H43A H 0.1044 0.8621 0.9006 0.052 Uiso 0.50 1 calc PR B 1
H43B H 0.0867 0.7375 0.8838 0.052 Uiso 0.50 1 calc PR B 1
C44A C -0.0776(9) 0.7964(6) 0.9577(4) 0.0539(17) Uiso 0.50 1 d P B 1
H44A H -0.1529 0.8427 0.9584 0.065 Uiso 0.50 1 calc PR B 1
H44B H -0.1432 0.7242 0.9511 0.065 Uiso 0.50 1 calc PR B 1
C45A C 0.0205(11) 0.8363(7) 1.0312(5) 0.082(3) Uiso 0.50 1 d P B 1
H45A H 0.0853 0.7860 1.0334 0.122 Uiso 0.50 1 calc PR B 1
H45B H -0.0515 0.8439 1.0725 0.122 Uiso 0.50 1 calc PR B 1
H45C H 0.0923 0.9054 1.0362 0.122 Uiso 0.50 1 calc PR B 1
C43B C 0.0270(8) 0.8320(6) 0.8928(3) 0.0344(16) Uiso 0.50 1 d P B 2
H43C H 0.1051 0.7909 0.8998 0.041 Uiso 0.50 1 calc PR B 2
H43D H 0.0893 0.9007 0.8894 0.041 Uiso 0.50 1 calc PR B 2
C44B C -0.0710(9) 0.8516(6) 0.9588(4) 0.0536(18) Uiso 0.50 1 d P B 2
H44C H -0.1399 0.7832 0.9597 0.064 Uiso 0.50 1 calc PR B 2
H44D H -0.1432 0.8972 0.9535 0.064 Uiso 0.50 1 calc PR B 2
C45B C 0.0303(10) 0.9038(7) 1.0321(4) 0.070(2) Uiso 0.50 1 d P B 2
H45D H 0.1070 0.8614 1.0363 0.105 Uiso 0.50 1 calc PR B 2
H45E H -0.0397 0.9094 1.0741 0.105 Uiso 0.50 1 calc PR B 2
H45F H 0.0900 0.9749 1.0339 0.105 Uiso 0.50 1 calc PR B 2
C46 C -0.2381(14) 0.8378(8) 0.4062(6) 0.1136(15) Uiso 0.50 1 d P C -1
H46A H -0.2092 0.8153 0.3538 0.170 Uiso 0.50 1 calc PR C -1
H46B H -0.3310 0.8701 0.4089 0.170 Uiso 0.50 1 calc PR C -1
H46C H -0.2661 0.7761 0.4240 0.170 Uiso 0.50 1 calc PR C -1
C47 C -0.1160(15) 0.9066(8) 0.4484(7) 0.1136(15) Uiso 0.50 1 d PG C -1
C48 C -0.1407(15) 0.9460(8) 0.5245(7) 0.1136(15) Uiso 0.50 1 d PG C -1
H48 H -0.2388 0.9184 0.5432 0.136 Uiso 0.50 1 calc PR C -1
C49 C -0.0218(15) 1.0256(8) 0.5733(6) 0.1136(15) Uiso 0.50 1 d PG C -1
H49 H -0.0387 1.0525 0.6253 0.136 Uiso 0.50 1 calc PR C -1
C50 C 0.1217(15) 1.0659(8) 0.5459(7) 0.1136(15) Uiso 0.50 1 d PG C -1
H50 H 0.2029 1.1203 0.5793 0.136 Uiso 0.50 1 calc PR C -1
C51 C 0.1463(14) 1.0266(8) 0.4698(7) 0.1136(15) Uiso 0.50 1 d PG C -1
H51 H 0.2444 1.0541 0.4511 0.136 Uiso 0.50 1 calc PR C -1
C52 C 0.0275(15) 0.9469(8) 0.4210(6) 0.1136(15) Uiso 0.50 1 d PG C -1
H52 H 0.0443 0.9201 0.3690 0.136 Uiso 0.50 1 calc PR C -1
O1 O -0.116(2) 0.5676(13) 1.0620(10) 0.257(5) Uiso 0.50 1 d PD D -1
C53 C -0.016(3) 0.6413(16) 1.0310(13) 0.257(5) Uiso 0.50 1 d PD D -1
H53A H 0.0757 0.6883 1.0666 0.308 Uiso 0.50 1 calc PR D -1
H53B H -0.0792 0.6846 1.0145 0.308 Uiso 0.50 1 calc PR D -1
C54 C 0.038(4) 0.5607(16) 0.9638(15) 0.257(5) Uiso 0.50 1 d PD D -1
H54A H -0.0190 0.5607 0.9175 0.308 Uiso 0.50 1 calc PR D -1
H54B H 0.1546 0.5886 0.9604 0.308 Uiso 0.50 1 calc PR D -1
C55 C 0.016(3) 0.4442(16) 0.9606(15) 0.257(5) Uiso 0.50 1 d PD D -1
H55A H 0.1184 0.4236 0.9659 0.308 Uiso 0.50 1 calc PR D -1
H55B H -0.0533 0.3931 0.9161 0.308 Uiso 0.50 1 calc PR D -1
C56 C -0.073(4) 0.4675(18) 1.0336(16) 0.257(5) Uiso 0.50 1 d PD D -1
H56A H -0.1737 0.4114 1.0253 0.308 Uiso 0.50 1 calc PR D -1
H56B H -0.0045 0.4604 1.0738 0.308 Uiso 0.50 1 calc PR D -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(3) . ?
C1 C5 1.405(3) . ?
C2 C3 1.431(3) . ?
C2 C6 1.445(4) . ?
C3 C4 1.438(3) . ?
C3 C17 1.451(3) . ?
C4 C5 1.432(3) . ?
C4 C18 1.453(3) . ?
C5 C29 1.436(3) . ?
C6 C7 1.405(4) . ?
C6 C11 1.410(4) . ?
C7 C8 1.372(4) . ?
C8 C9 1.394(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.415(4) . ?
C11 C12 1.471(4) . ?
C12 C13 1.409(4) . ?
C12 C17 1.430(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.373(3) . ?
C16 C17 1.406(3) . ?
C18 C19 1.415(4) . ?
C18 C23 1.429(3) . ?
C19 C20 1.375(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.407(4) . ?
C23 C24 1.472(4) . ?
C24 C25 1.407(4) . ?
C24 C29 1.418(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.367(4) . ?
C28 C29 1.412(4) . ?
N1 C38 1.518(3) . ?
N1 C42 1.518(3) . ?
N1 C34 1.520(3) . ?
N1 C30 1.520(3) . ?
C30 C31 1.524(4) . ?
C31 C32 1.523(4) . ?
C32 C33 1.527(4) . ?
C34 C35 1.516(4) . ?
C35 C36 1.519(4) . ?
C36 C37 1.516(4) . ?
C38 C39 1.520(4) . ?
C39 C40 1.498(5) . ?
C40 C41 1.506(5) . ?
C42 C43A 1.522(7) . ?
C42 C43B 1.545(7) . ?
C43A C44A 1.527(10) . ?
C44A C45A 1.488(11) . ?
C43B C44B 1.479(9) . ?
C44B C45B 1.500(10) . ?
C46 C47 1.300(15) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
O1 C53 1.4299(11) . ?
O1 C56 1.4300(11) . ?
C53 C54 1.5401(11) . ?
C54 C55 1.5398(11) . ?
C55 C56 1.5400(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.7(2) . . ?
C1 C2 C3 109.4(2) . . ?
C1 C2 C6 129.4(2) . . ?
C3 C2 C6 121.0(2) . . ?
C2 C3 C4 106.6(2) . . ?
C2 C3 C17 118.3(2) . . ?
C4 C3 C17 134.2(2) . . ?
C5 C4 C3 106.8(2) . . ?
C5 C4 C18 118.2(2) . . ?
C3 C4 C18 134.3(2) . . ?
C1 C5 C4 109.1(2) . . ?
C1 C5 C29 129.5(2) . . ?
C4 C5 C29 121.3(2) . . ?
C7 C6 C11 118.8(2) . . ?
C7 C6 C2 121.8(2) . . ?
C11 C6 C2 119.3(2) . . ?
C8 C7 C6 121.4(3) . . ?
C7 C8 C9 120.0(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 121.4(3) . . ?
C6 C11 C10 118.4(3) . . ?
C6 C11 C12 119.1(2) . . ?
C10 C11 C12 122.5(3) . . ?
C13 C12 C17 118.8(2) . . ?
C13 C12 C11 120.8(2) . . ?
C17 C12 C11 120.3(2) . . ?
C14 C13 C12 122.2(2) . . ?
C13 C14 C15 119.2(2) . . ?
C16 C15 C14 120.1(3) . . ?
C15 C16 C17 122.7(2) . . ?
C16 C17 C12 117.0(2) . . ?
C16 C17 C3 123.8(2) . . ?
C12 C17 C3 119.0(2) . . ?
C19 C18 C23 117.5(2) . . ?
C19 C18 C4 123.1(2) . . ?
C23 C18 C4 119.2(2) . . ?
C20 C19 C18 122.1(2) . . ?
C19 C20 C21 120.1(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 122.1(3) . . ?
C22 C23 C18 118.7(2) . . ?
C22 C23 C24 120.9(2) . . ?
C18 C23 C24 120.3(2) . . ?
C25 C24 C29 117.8(3) . . ?
C25 C24 C23 123.3(3) . . ?
C29 C24 C23 118.9(2) . . ?
C26 C25 C24 122.3(3) . . ?
C25 C26 C27 119.4(3) . . ?
C28 C27 C26 120.0(3) . . ?
C27 C28 C29 121.7(3) . . ?
C28 C29 C24 118.6(2) . . ?
C28 C29 C5 121.7(2) . . ?
C24 C29 C5 119.7(2) . . ?
C38 N1 C42 110.6(2) . . ?
C38 N1 C34 110.4(2) . . ?
C42 N1 C34 106.9(2) . . ?
C38 N1 C30 107.0(2) . . ?
C42 N1 C30 110.9(2) . . ?
C34 N1 C30 111.1(2) . . ?
N1 C30 C31 115.8(2) . . ?
C32 C31 C30 109.8(2) . . ?
C31 C32 C33 112.0(3) . . ?
C35 C34 N1 115.1(2) . . ?
C34 C35 C36 109.9(2) . . ?
C37 C36 C35 112.8(3) . . ?
N1 C38 C39 115.3(2) . . ?
C40 C39 C38 111.6(3) . . ?
C39 C40 C41 114.1(3) . . ?
N1 C42 C43A 113.6(3) . . ?
N1 C42 C43B 115.5(3) . . ?
C42 C43A C44A 111.1(5) . . ?
C45A C44A C43A 112.9(7) . . ?
C44B C43B C42 111.9(5) . . ?
C43B C44B C45B 112.7(6) . . ?
C46 C47 C48 115.6(8) . . ?
C46 C47 C52 124.2(8) . . ?
C48 C47 C52 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C53 O1 C56 109(2) . . ?
O1 C53 C54 98.1(18) . . ?
C55 C54 C53 120.7(17) . . ?
C54 C55 C56 89.6(14) . . ?
O1 C56 C55 118.6(18) . . ?

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
C5 C1 C2 C3 2.1(3) . . . . ?
C5 C1 C2 C6 -173.4(2) . . . . ?
C1 C2 C3 C4 -4.8(3) . . . . ?
C6 C2 C3 C4 171.2(2) . . . . ?
C1 C2 C3 C17 165.8(2) . . . . ?
C6 C2 C3 C17 -18.2(3) . . . . ?
C2 C3 C4 C5 5.5(3) . . . . ?
C17 C3 C4 C5 -162.9(3) . . . . ?
C2 C3 C4 C18 -164.3(3) . . . . ?
C17 C3 C4 C18 27.3(5) . . . . ?
C2 C1 C5 C4 1.4(3) . . . . ?
C2 C1 C5 C29 -175.2(2) . . . . ?
C3 C4 C5 C1 -4.4(3) . . . . ?
C18 C4 C5 C1 167.4(2) . . . . ?
C3 C4 C5 C29 172.6(2) . . . . ?
C18 C4 C5 C29 -15.7(3) . . . . ?
C1 C2 C6 C7 4.4(4) . . . . ?
C3 C2 C6 C7 -170.7(2) . . . . ?
C1 C2 C6 C11 -178.4(3) . . . . ?
C3 C2 C6 C11 6.5(4) . . . . ?
C11 C6 C7 C8 -2.3(4) . . . . ?
C2 C6 C7 C8 174.9(3) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C7 C8 C9 C10 2.8(5) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C7 C6 C11 C10 3.8(4) . . . . ?
C2 C6 C11 C10 -173.4(3) . . . . ?
C7 C6 C11 C12 -174.1(2) . . . . ?
C2 C6 C11 C12 8.7(4) . . . . ?
C9 C10 C11 C6 -2.2(4) . . . . ?
C9 C10 C11 C12 175.7(3) . . . . ?
C6 C11 C12 C13 164.4(3) . . . . ?
C10 C11 C12 C13 -13.4(4) . . . . ?
C6 C11 C12 C17 -12.1(4) . . . . ?
C10 C11 C12 C17 170.0(3) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C11 C12 C13 C14 -176.4(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C12 1.8(4) . . . . ?
C15 C16 C17 C3 176.1(2) . . . . ?
C13 C12 C17 C16 -1.7(4) . . . . ?
C11 C12 C17 C16 174.9(2) . . . . ?
C13 C12 C17 C3 -176.3(2) . . . . ?
C11 C12 C17 C3 0.3(4) . . . . ?
C2 C3 C17 C16 -159.7(2) . . . . ?
C4 C3 C17 C16 7.7(4) . . . . ?
C2 C3 C17 C12 14.5(3) . . . . ?
C4 C3 C17 C12 -178.1(3) . . . . ?
C5 C4 C18 C19 -159.2(2) . . . . ?
C3 C4 C18 C19 9.7(4) . . . . ?
C5 C4 C18 C23 15.2(3) . . . . ?
C3 C4 C18 C23 -175.9(3) . . . . ?
C23 C18 C19 C20 4.1(4) . . . . ?
C4 C18 C19 C20 178.6(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -3.5(5) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C21 C22 C23 C18 2.0(4) . . . . ?
C21 C22 C23 C24 -174.6(3) . . . . ?
C19 C18 C23 C22 -5.1(4) . . . . ?
C4 C18 C23 C22 -179.8(2) . . . . ?
C19 C18 C23 C24 171.5(2) . . . . ?
C4 C18 C23 C24 -3.3(4) . . . . ?
C22 C23 C24 C25 -9.5(4) . . . . ?
C18 C23 C24 C25 174.0(3) . . . . ?
C22 C23 C24 C29 167.7(3) . . . . ?
C18 C23 C24 C29 -8.8(4) . . . . ?
C29 C24 C25 C26 -3.1(4) . . . . ?
C23 C24 C25 C26 174.2(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C24 -3.3(4) . . . . ?
C27 C28 C29 C5 175.5(3) . . . . ?
C25 C24 C29 C28 4.8(4) . . . . ?
C23 C24 C29 C28 -172.6(2) . . . . ?
C25 C24 C29 C5 -174.0(3) . . . . ?
C23 C24 C29 C5 8.6(4) . . . . ?
C1 C5 C29 C28 1.2(4) . . . . ?
C4 C5 C29 C28 -175.1(2) . . . . ?
C1 C5 C29 C24 180.0(3) . . . . ?
C4 C5 C29 C24 3.7(4) . . . . ?
C38 N1 C30 C31 -176.4(2) . . . . ?
C42 N1 C30 C31 62.9(3) . . . . ?
C34 N1 C30 C31 -55.8(3) . . . . ?
N1 C30 C31 C32 -171.3(2) . . . . ?
C30 C31 C32 C33 -177.2(3) . . . . ?
C38 N1 C34 C35 61.6(3) . . . . ?
C42 N1 C34 C35 -178.0(2) . . . . ?
C30 N1 C34 C35 -56.9(3) . . . . ?
N1 C34 C35 C36 -176.1(2) . . . . ?
C34 C35 C36 C37 -178.9(3) . . . . ?
C42 N1 C38 C39 -58.5(3) . . . . ?
C34 N1 C38 C39 59.6(3) . . . . ?
C30 N1 C38 C39 -179.4(2) . . . . ?
N1 C38 C39 C40 163.5(3) . . . . ?
C38 C39 C40 C41 178.2(3) . . . . ?
C38 N1 C42 C43A -64.0(4) . . . . ?
C34 N1 C42 C43A 175.7(4) . . . . ?
C30 N1 C42 C43A 54.5(4) . . . . ?
C38 N1 C42 C43B -42.9(4) . . . . ?
C34 N1 C42 C43B -163.1(4) . . . . ?
C30 N1 C42 C43B 75.6(4) . . . . ?
N1 C42 C43A C44A -169.8(5) . . . . ?
C43B C42 C43A C44A 90.2(14) . . . . ?
C42 C43A C44A C45A -170.2(6) . . . . ?
N1 C42 C43B C44B 180.0(5) . . . . ?
C43A C42 C43B C44B -91.2(14) . . . . ?
C42 C43B C44B C45B 175.6(6) . . . . ?
C46 C47 C48 C49 -175.3(8) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C46 C47 C52 C51 174.9(9) . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C56 O1 C53 C54 19(2) . . . . ?
O1 C53 C54 C55 -15(4) . . . . ?
C53 C54 C55 C56 4(4) . . . . ?
C53 O1 C56 C55 -21(4) . . . . ?
C54 C55 C56 O1 9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1431661'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H41 N O0.50'
_chemical_formula_weight         531.73

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.4277(5)
_cell_length_b                   15.4523(8)
_cell_length_c                   19.9956(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.259(2)
_cell_angle_gamma                90.00
_cell_volume                     2910.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.58

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86438
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         31.07
_reflns_number_total             9300
_reflns_number_gt                6597
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0755P)²+1.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9300
_refine_ls_number_parameters     379
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36456(16) 0.82350(8) 0.15379(6) 0.0367(3) Uani 1 1 d . . .
C1 C 0.25149(14) 0.65586(9) 0.34044(6) 0.0260(2) Uani 1 1 d . . .
H1 H 0.1511 0.6509 0.3365 0.031 Uiso 1 1 calc R . .
C2 C 0.32957(14) 0.71180(8) 0.38367(6) 0.0247(2) Uani 1 1 d . . .
C3 C 0.47775(13) 0.69614(8) 0.37750(6) 0.0247(2) Uani 1 1 d . . .
C4 C 0.49165(13) 0.63536(8) 0.32381(6) 0.0248(2) Uani 1 1 d . . .
C5 C 0.35055(13) 0.60864(8) 0.30415(6) 0.0243(2) Uani 1 1 d . . .
C6 C 0.28098(14) 0.78343(9) 0.42309(6) 0.0263(3) Uani 1 1 d . . .
C7 C 0.13763(16) 0.80916(10) 0.42171(7) 0.0319(3) Uani 1 1 d . . .
H7 H 0.0685 0.7742 0.3988 0.038 Uiso 1 1 calc R . .
C8 C 0.09519(19) 0.88412(11) 0.45286(8) 0.0391(3) Uani 1 1 d . . .
H8 H -0.0020 0.9005 0.4511 0.047 Uiso 1 1 calc R . .
C9 C 0.1957(2) 0.93560(11) 0.48685(9) 0.0437(4) Uani 1 1 d . . .
H9 H 0.1676 0.9882 0.5070 0.052 Uiso 1 1 calc R . .
C10 C 0.33546(19) 0.91026(10) 0.49119(8) 0.0396(4) Uani 1 1 d . . .
H10 H 0.4024 0.9452 0.5155 0.047 Uiso 1 1 calc R . .
C11 C 0.38247(16) 0.83372(9) 0.46053(6) 0.0296(3) Uani 1 1 d . . .
C12 C 0.52940(15) 0.80330(9) 0.46725(6) 0.0302(3) Uani 1 1 d . . .
C13 C 0.62660(18) 0.83935(12) 0.51518(7) 0.0406(4) Uani 1 1 d . . .
H13 H 0.5983 0.8879 0.5406 0.049 Uiso 1 1 calc R . .
C14 C 0.76079(19) 0.80623(13) 0.52612(8) 0.0474(4) Uani 1 1 d . . .
H14 H 0.8251 0.8330 0.5575 0.057 Uiso 1 1 calc R . .
C15 C 0.80194(18) 0.73320(13) 0.49103(8) 0.0444(4) Uani 1 1 d . . .
H15 H 0.8926 0.7081 0.5002 0.053 Uiso 1 1 calc R . .
C16 C 0.71070(16) 0.69723(10) 0.44291(8) 0.0354(3) Uani 1 1 d . . .
H16 H 0.7399 0.6471 0.4196 0.042 Uiso 1 1 calc R . .
C17 C 0.57523(14) 0.73280(9) 0.42728(6) 0.0278(3) Uani 1 1 d . . .
C18 C 0.60685(13) 0.61291(8) 0.28129(7) 0.0262(3) Uani 1 1 d . . .
C19 C 0.74302(14) 0.65210(10) 0.28770(8) 0.0325(3) Uani 1 1 d . . .
H19 H 0.7616 0.6922 0.3230 0.039 Uiso 1 1 calc R . .
C20 C 0.84910(15) 0.63375(11) 0.24424(9) 0.0373(3) Uani 1 1 d . . .
H20 H 0.9396 0.6603 0.2505 0.045 Uiso 1 1 calc R . .
C21 C 0.82410(16) 0.57644(11) 0.19118(8) 0.0372(3) Uani 1 1 d . . .
H21 H 0.8974 0.5633 0.1615 0.045 Uiso 1 1 calc R . .
C22 C 0.69208(15) 0.53909(10) 0.18219(7) 0.0320(3) Uani 1 1 d . . .
H22 H 0.6751 0.5010 0.1454 0.038 Uiso 1 1 calc R . .
C23 C 0.58097(14) 0.55565(9) 0.22596(7) 0.0266(3) Uani 1 1 d . . .
C24 C 0.43975(14) 0.51762(9) 0.21343(7) 0.0265(3) Uani 1 1 d . . .
C25 C 0.41135(15) 0.45551(10) 0.16277(7) 0.0320(3) Uani 1 1 d . . .
H25 H 0.4868 0.4363 0.1363 0.038 Uiso 1 1 calc R . .
C26 C 0.27723(16) 0.42202(10) 0.15065(8) 0.0355(3) Uani 1 1 d . . .
H26 H 0.2610 0.3806 0.1161 0.043 Uiso 1 1 calc R . .
C27 C 0.16504(16) 0.44916(10) 0.18931(8) 0.0353(3) Uani 1 1 d . . .
H27 H 0.0725 0.4263 0.1810 0.042 Uiso 1 1 calc R . .
C28 C 0.18916(15) 0.50912(9) 0.23951(7) 0.0310(3) Uani 1 1 d . . .
H28 H 0.1127 0.5268 0.2659 0.037 Uiso 1 1 calc R . .
C29 C 0.32529(14) 0.54471(9) 0.25248(7) 0.0258(2) Uani 1 1 d . . .
C30 C 0.3865(2) 0.91614(11) 0.13092(8) 0.0423(4) Uani 1 1 d . . .
H30A H 0.2936 0.9461 0.1299 0.051 Uiso 1 1 calc R . .
H30B H 0.4491 0.9458 0.1646 0.051 Uiso 1 1 calc R . .
C31 C 0.4504(3) 0.92632(16) 0.06281(10) 0.0647(6) Uani 1 1 d . . .
H31A H 0.4586 0.9880 0.0521 0.078 Uiso 1 1 calc R . .
H31B H 0.3891 0.8979 0.0287 0.078 Uiso 1 1 calc R . .
H31C H 0.5448 0.8996 0.0636 0.078 Uiso 1 1 calc R . .
C32 C 0.5017(2) 0.77242(12) 0.15015(9) 0.0520(5) Uani 1 1 d . . .
H32A H 0.4873 0.7148 0.1704 0.062 Uiso 1 1 calc R . .
H32B H 0.5219 0.7633 0.1025 0.062 Uiso 1 1 calc R . .
C33 C 0.6297(2) 0.81385(15) 0.18435(11) 0.0608(6) Uani 1 1 d . . .
H33A H 0.7132 0.7773 0.1784 0.073 Uiso 1 1 calc R . .
H33B H 0.6135 0.8202 0.2322 0.073 Uiso 1 1 calc R . .
H33C H 0.6457 0.8709 0.1647 0.073 Uiso 1 1 calc R . .
C34 C 0.32083(19) 0.82533(10) 0.22614(7) 0.0380(3) Uani 1 1 d . . .
H34A H 0.3252 0.7656 0.2440 0.046 Uiso 1 1 calc R . .
H34B H 0.3908 0.8604 0.2525 0.046 Uiso 1 1 calc R . .
C35 C 0.1748(2) 0.86119(12) 0.23662(9) 0.0463(4) Uani 1 1 d . . .
H35A H 0.1572 0.8623 0.2846 0.056 Uiso 1 1 calc R . .
H35B H 0.1037 0.8245 0.2135 0.056 Uiso 1 1 calc R . .
H35C H 0.1684 0.9201 0.2186 0.056 Uiso 1 1 calc R . .
C36 C 0.2518(2) 0.78070(12) 0.10896(9) 0.0500(5) Uani 1 1 d . . .
H36A H 0.2886 0.7754 0.0634 0.060 Uiso 1 1 calc R . .
H36B H 0.1677 0.8190 0.1059 0.060 Uiso 1 1 calc R . .
C37 C 0.2048(3) 0.69185(13) 0.13165(11) 0.0618(6) Uani 1 1 d . . .
H37A H 0.1295 0.6702 0.1008 0.074 Uiso 1 1 calc R . .
H37B H 0.1688 0.6959 0.1769 0.074 Uiso 1 1 calc R . .
H37C H 0.2857 0.6520 0.1319 0.074 Uiso 1 1 calc R . .
O1 O 0.0800(4) 0.9437(2) 0.04286(18) 0.0599(6) Uiso 0.35 1 d PD A -1
C38 C -0.0190(5) 1.0040(3) 0.06851(17) 0.0599(6) Uiso 0.35 1 d PD A -1
H38A H 0.0308 1.0542 0.0894 0.072 Uiso 0.35 1 calc PR A -1
H38B H -0.0784 0.9763 0.1021 0.072 Uiso 0.35 1 calc PR A -1
C39 C -0.1097(5) 1.0323(4) 0.0067(2) 0.0599(6) Uiso 0.35 1 d PD A -1
H39A H -0.1333 1.0946 0.0090 0.072 Uiso 0.35 1 calc PR A -1
H39B H -0.1989 0.9985 0.0028 0.072 Uiso 0.35 1 calc PR A -1
C40 C -0.0149(6) 1.0136(4) -0.05259(17) 0.0599(6) Uiso 0.35 1 d PD A -1
H40A H 0.0029 1.0671 -0.0782 0.072 Uiso 0.35 1 calc PR A -1
H40B H -0.0593 0.9700 -0.0831 0.072 Uiso 0.35 1 calc PR A -1
C41 C 0.1236(4) 0.9787(4) -0.0193(2) 0.0599(6) Uiso 0.35 1 d PD A -1
H41A H 0.1659 0.9333 -0.0472 0.072 Uiso 0.35 1 calc PR A -1
H41B H 0.1936 1.0257 -0.0117 0.072 Uiso 0.35 1 calc PR A -1
O1A O 0.0252(11) 0.9190(6) 0.0415(5) 0.0688(15) Uiso 0.15 1 d PD B -2
C38A C -0.0803(12) 0.9793(7) 0.0610(5) 0.0688(15) Uiso 0.15 1 d PD B -2
H38C H -0.0794 0.9857 0.1103 0.083 Uiso 0.15 1 calc PR B -2
H38D H -0.1762 0.9607 0.0449 0.083 Uiso 0.15 1 calc PR B -2
C39A C -0.0379(16) 1.0647(6) 0.0275(6) 0.0688(15) Uiso 0.15 1 d PD B -2
H39C H 0.0199 1.1011 0.0588 0.083 Uiso 0.15 1 calc PR B -2
H39D H -0.1230 1.0977 0.0119 0.083 Uiso 0.15 1 calc PR B -2
C40A C 0.0493(17) 1.0355(7) -0.0320(6) 0.0688(15) Uiso 0.15 1 d PD B -2
H40C H 0.0047 1.0554 -0.0750 0.083 Uiso 0.15 1 calc PR B -2
H40D H 0.1474 1.0584 -0.0279 0.083 Uiso 0.15 1 calc PR B -2
C41A C 0.0485(13) 0.9361(7) -0.02741(18) 0.0688(15) Uiso 0.15 1 d PD B -2
H41C H -0.0286 0.9112 -0.0565 0.083 Uiso 0.15 1 calc PR B -2
H41D H 0.1404 0.9117 -0.0407 0.083 Uiso 0.15 1 calc PR 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
N1 C36 1.515(2) . ?
N1 C32 1.519(2) . ?
N1 C30 1.519(2) . ?
N1 C34 1.5201(19) . ?
C1 C5 1.4088(17) . ?
C1 C2 1.4093(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4279(18) . ?
C2 C6 1.4438(18) . ?
C3 C4 1.4362(18) . ?
C3 C17 1.4438(18) . ?
C4 C5 1.4330(17) . ?
C4 C18 1.4475(18) . ?
C5 C29 1.4425(18) . ?
C6 C7 1.408(2) . ?
C6 C11 1.4224(19) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(2) . ?
C12 C13 1.414(2) . ?
C12 C17 1.428(2) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(2) . ?
C16 H16 0.9500 . ?
C18 C19 1.4207(19) . ?
C18 C23 1.4301(19) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.4147(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.4678(19) . ?
C24 C25 1.4133(19) . ?
C24 C29 1.4197(18) . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3784(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.4109(19) . ?
C28 H28 0.9500 . ?
C30 C31 1.519(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.506(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.506(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.518(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 C38 1.4279(10) . ?
O1 C41 1.4295(10) . ?
C38 C39 1.5385(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5395(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.5401(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1A C41A 1.428(7) . ?
O1A C38A 1.4292(10) . ?
C38A C39A 1.5393(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.5400(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.5399(10) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 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
C36 N1 C32 108.87(13) . . ?
C36 N1 C30 109.51(13) . . ?
C32 N1 C30 110.41(14) . . ?
C36 N1 C34 111.16(14) . . ?
C32 N1 C34 108.58(12) . . ?
C30 N1 C34 108.31(11) . . ?
C5 C1 C2 107.02(11) . . ?
C5 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
C1 C2 C3 109.40(11) . . ?
C1 C2 C6 129.47(12) . . ?
C3 C2 C6 120.64(12) . . ?
C2 C3 C4 107.09(11) . . ?
C2 C3 C17 118.18(12) . . ?
C4 C3 C17 134.23(12) . . ?
C5 C4 C3 106.40(11) . . ?
C5 C4 C18 118.66(12) . . ?
C3 C4 C18 133.51(12) . . ?
C1 C5 C4 109.67(11) . . ?
C1 C5 C29 129.02(12) . . ?
C4 C5 C29 121.27(11) . . ?
C7 C6 C11 118.76(12) . . ?
C7 C6 C2 122.06(12) . . ?
C11 C6 C2 119.00(12) . . ?
C8 C7 C6 121.52(14) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.66(16) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.00(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.88(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.04(14) . . ?
C10 C11 C12 122.77(13) . . ?
C6 C11 C12 119.16(12) . . ?
C13 C12 C17 118.52(15) . . ?
C13 C12 C11 121.42(14) . . ?
C17 C12 C11 119.98(12) . . ?
C14 C13 C12 121.95(16) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.66(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.93(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.97(16) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 117.61(13) . . ?
C16 C17 C3 123.00(13) . . ?
C12 C17 C3 119.13(13) . . ?
C19 C18 C23 117.36(12) . . ?
C19 C18 C4 122.75(13) . . ?
C23 C18 C4 119.58(12) . . ?
C20 C19 C18 122.02(14) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.30(14) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.35(14) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 122.06(14) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.86(13) . . ?
C22 C23 C24 120.71(13) . . ?
C18 C23 C24 120.38(11) . . ?
C25 C24 C29 117.89(12) . . ?
C25 C24 C23 122.63(12) . . ?
C29 C24 C23 119.47(12) . . ?
C26 C25 C24 121.82(13) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.90(13) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.83(14) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.23(13) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 119.32(12) . . ?
C28 C29 C5 121.45(12) . . ?
C24 C29 C5 119.23(12) . . ?
C31 C30 N1 115.53(15) . . ?
C31 C30 H30A 108.4 . . ?
N1 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
N1 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N1 115.20(14) . . ?
C33 C32 H32A 108.5 . . ?
N1 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
N1 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N1 115.02(14) . . ?
C35 C34 H34A 108.5 . . ?
N1 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
N1 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 C37 115.11(14) . . ?
N1 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
N1 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O1 C41 106.23(9) . . ?
O1 C38 C39 104.31(9) . . ?
O1 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 104.14(6) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 C41 103.89(6) . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
O1 C41 C40 103.94(9) . . ?
O1 C41 H41A 111.0 . . ?
C40 C41 H41A 111.0 . . ?
O1 C41 H41B 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C41A O1A C38A 106.2(4) . . ?
O1A C38A C39A 104.12(9) . . ?
O1A C38A H38C 110.9 . . ?
C39A C38A H38C 110.9 . . ?
O1A C38A H38D 110.9 . . ?
C39A C38A H38D 110.9 . . ?
H38C C38A H38D 109.0 . . ?
C38A C39A C40A 104.03(6) . . ?
C38A C39A H39C 111.0 . . ?
C40A C39A H39C 111.0 . . ?
C38A C39A H39D 111.0 . . ?
C40A C39A H39D 111.0 . . ?
H39C C39A H39D 109.0 . . ?
C41A C40A C39A 103.97(6) . . ?
C41A C40A H40C 111.0 . . ?
C39A C40A H40C 111.0 . . ?
C41A C40A H40D 111.0 . . ?
C39A C40A H40D 111.0 . . ?
H40C C40A H40D 109.0 . . ?
O1A C41A C40A 104.1(4) . . ?
O1A C41A H41C 110.9 . . ?
C40A C41A H41C 110.9 . . ?
O1A C41A H41D 110.9 . . ?
C40A C41A H41D 110.9 . . ?
H41C C41A H41D 109.0 . . ?

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
C5 C1 C2 C3 -3.43(15) . . . . ?
C5 C1 C2 C6 168.45(13) . . . . ?
C1 C2 C3 C4 6.19(15) . . . . ?
C6 C2 C3 C4 -166.54(11) . . . . ?
C1 C2 C3 C17 -166.86(11) . . . . ?
C6 C2 C3 C17 20.41(18) . . . . ?
C2 C3 C4 C5 -6.40(14) . . . . ?
C17 C3 C4 C5 165.04(14) . . . . ?
C2 C3 C4 C18 159.24(14) . . . . ?
C17 C3 C4 C18 -29.3(2) . . . . ?
C2 C1 C5 C4 -0.68(15) . . . . ?
C2 C1 C5 C29 -178.31(13) . . . . ?
C3 C4 C5 C1 4.44(15) . . . . ?
C18 C4 C5 C1 -163.73(12) . . . . ?
C3 C4 C5 C29 -177.71(12) . . . . ?
C18 C4 C5 C29 14.12(19) . . . . ?
C1 C2 C6 C7 -1.5(2) . . . . ?
C3 C2 C6 C7 169.61(12) . . . . ?
C1 C2 C6 C11 -176.60(13) . . . . ?
C3 C2 C6 C11 -5.50(18) . . . . ?
C11 C6 C7 C8 3.4(2) . . . . ?
C2 C6 C7 C8 -171.72(13) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C8 C9 C10 -2.2(2) . . . . ?
C8 C9 C10 C11 1.6(2) . . . . ?
C9 C10 C11 C6 1.4(2) . . . . ?
C9 C10 C11 C12 -176.92(14) . . . . ?
C7 C6 C11 C10 -3.85(19) . . . . ?
C2 C6 C11 C10 171.43(12) . . . . ?
C7 C6 C11 C12 174.54(12) . . . . ?
C2 C6 C11 C12 -10.18(18) . . . . ?
C10 C11 C12 C13 12.5(2) . . . . ?
C6 C11 C12 C13 -165.81(13) . . . . ?
C10 C11 C12 C17 -170.74(13) . . . . ?
C6 C11 C12 C17 10.94(18) . . . . ?
C17 C12 C13 C14 -2.8(2) . . . . ?
C11 C12 C13 C14 174.03(14) . . . . ?
C12 C13 C14 C15 -2.3(2) . . . . ?
C13 C14 C15 C16 3.5(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C12 -5.5(2) . . . . ?
C15 C16 C17 C3 -179.64(13) . . . . ?
C13 C12 C17 C16 6.52(18) . . . . ?
C11 C12 C17 C16 -170.33(12) . . . . ?
C13 C12 C17 C3 -179.14(12) . . . . ?
C11 C12 C17 C3 4.01(18) . . . . ?
C2 C3 C17 C16 154.59(13) . . . . ?
C4 C3 C17 C16 -16.1(2) . . . . ?
C2 C3 C17 C12 -19.43(18) . . . . ?
C4 C3 C17 C12 169.86(13) . . . . ?
C5 C4 C18 C19 165.34(12) . . . . ?
C3 C4 C18 C19 1.1(2) . . . . ?
C5 C4 C18 C23 -8.11(18) . . . . ?
C3 C4 C18 C23 -172.38(13) . . . . ?
C23 C18 C19 C20 -2.5(2) . . . . ?
C4 C18 C19 C20 -176.06(13) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C21 C22 C23 C18 -0.1(2) . . . . ?
C21 C22 C23 C24 177.48(13) . . . . ?
C19 C18 C23 C22 1.87(18) . . . . ?
C4 C18 C23 C22 175.67(12) . . . . ?
C19 C18 C23 C24 -175.68(12) . . . . ?
C4 C18 C23 C24 -1.88(18) . . . . ?
C22 C23 C24 C25 7.6(2) . . . . ?
C18 C23 C24 C25 -174.89(13) . . . . ?
C22 C23 C24 C29 -171.23(12) . . . . ?
C18 C23 C24 C29 6.28(19) . . . . ?
C29 C24 C25 C26 0.4(2) . . . . ?
C23 C24 C25 C26 -178.42(13) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 C24 -0.6(2) . . . . ?
C27 C28 C29 C5 178.86(14) . . . . ?
C25 C24 C29 C28 0.0(2) . . . . ?
C23 C24 C29 C28 178.90(12) . . . . ?
C25 C24 C29 C5 -179.41(12) . . . . ?
C23 C24 C29 C5 -0.52(19) . . . . ?
C1 C5 C29 C28 -11.8(2) . . . . ?
C4 C5 C29 C28 170.81(13) . . . . ?
C1 C5 C29 C24 167.61(13) . . . . ?
C4 C5 C29 C24 -9.78(19) . . . . ?
C36 N1 C30 C31 -66.8(2) . . . . ?
C32 N1 C30 C31 53.1(2) . . . . ?
C34 N1 C30 C31 171.85(17) . . . . ?
C36 N1 C32 C33 171.70(17) . . . . ?
C30 N1 C32 C33 51.5(2) . . . . ?
C34 N1 C32 C33 -67.1(2) . . . . ?
C36 N1 C34 C35 -50.86(17) . . . . ?
C32 N1 C34 C35 -170.59(15) . . . . ?
C30 N1 C34 C35 69.49(18) . . . . ?
C32 N1 C36 C37 67.1(2) . . . . ?
C30 N1 C36 C37 -172.11(16) . . . . ?
C34 N1 C36 C37 -52.5(2) . . . . ?
C41 O1 C38 C39 40.8(3) . . . . ?
O1 C38 C39 C40 -22.8(4) . . . . ?
C38 C39 C40 C41 -1.6(4) . . . . ?
C38 O1 C41 C40 -41.7(3) . . . . ?
C39 C40 C41 O1 25.4(4) . . . . ?
C41A O1A C38A C39A -41.3(6) . . . . ?
O1A C38A C39A C40A 23.9(4) . . . . ?
C38A C39A C40A C41A 0.3(8) . . . . ?
C38A O1A C41A C40A 41.5(10) . . . . ?
C39A C40A C41A O1A -24.4(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        31.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1431662'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-25 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_structural     C42H39N
_chemical_formula_sum            'C42 H39 N'
_chemical_formula_weight         557.74

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   17.3662(5)
_cell_length_b                   17.7466(6)
_cell_length_c                   19.2509(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5933.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157713
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15324
_reflns_number_gt                12339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0300P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15324
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
N1 N 0.35025(10) 0.45986(10) 0.33272(10) 0.0210(4) Uani 1 1 d . . . . .
C59 C 0.30279(13) 0.41573(12) 0.38488(12) 0.0232(5) Uani 1 1 d . . . . .
H59A H 0.2534 0.4015 0.3628 0.028 Uiso 1 1 calc R U . . .
H59B H 0.2908 0.4491 0.4247 0.028 Uiso 1 1 calc R U . . .
C60 C 0.34113(13) 0.34470(13) 0.41237(13) 0.0283(5) Uani 1 1 d . . . . .
H60A H 0.3449 0.3074 0.3750 0.042 Uiso 1 1 calc R U . . .
H60B H 0.3104 0.3239 0.4505 0.042 Uiso 1 1 calc R U . . .
H60C H 0.3928 0.3570 0.4293 0.042 Uiso 1 1 calc R U . . .
C61 C 0.37003(13) 0.40731(13) 0.27249(12) 0.0257(5) Uani 1 1 d . . . . .
H61A H 0.4022 0.3657 0.2906 0.031 Uiso 1 1 calc R U . . .
H61B H 0.3216 0.3848 0.2549 0.031 Uiso 1 1 calc R U . . .
C62 C 0.41189(15) 0.44338(15) 0.21206(13) 0.0327(6) Uani 1 1 d . . . . .
H62A H 0.4238 0.4049 0.1772 0.049 Uiso 1 1 calc R U . . .
H62B H 0.4598 0.4663 0.2286 0.049 Uiso 1 1 calc R U . . .
H62C H 0.3792 0.4823 0.1913 0.049 Uiso 1 1 calc R U . . .
C63 C 0.42531(12) 0.48952(13) 0.36377(12) 0.0248(5) Uani 1 1 d . . . . .
H63A H 0.4651 0.4500 0.3586 0.030 Uiso 1 1 calc R U . . .
H63B H 0.4421 0.5335 0.3361 0.030 Uiso 1 1 calc R U . . .
C64 C 0.42240(14) 0.51287(14) 0.43962(13) 0.0300(6) Uani 1 1 d . . . . .
H64A H 0.3790 0.5472 0.4469 0.045 Uiso 1 1 calc R U . . .
H64B H 0.4705 0.5384 0.4521 0.045 Uiso 1 1 calc R U . . .
H64C H 0.4159 0.4681 0.4688 0.045 Uiso 1 1 calc R U . . .
C65 C 0.30086(13) 0.52398(13) 0.30334(12) 0.0238(5) Uani 1 1 d . . . . .
H65A H 0.3326 0.5529 0.2699 0.029 Uiso 1 1 calc R U . . .
H65B H 0.2577 0.5014 0.2770 0.029 Uiso 1 1 calc R U . . .
C66 C 0.26782(13) 0.57843(12) 0.35560(12) 0.0227(5) Uani 1 1 d . . . . .
C67 C 0.30863(14) 0.64259(12) 0.37587(13) 0.0255(5) Uani 1 1 d . . . . .
H67 H 0.3576 0.6529 0.3560 0.031 Uiso 1 1 calc R U . . .
C68 C 0.27799(14) 0.69129(14) 0.42497(13) 0.0286(5) Uani 1 1 d . . . . .
H68 H 0.3069 0.7338 0.4398 0.034 Uiso 1 1 calc R U . . .
C69 C 0.20552(15) 0.67840(14) 0.45245(13) 0.0304(5) Uani 1 1 d . . . . .
H69 H 0.1847 0.7120 0.4860 0.036 Uiso 1 1 calc R U . . .
C70 C 0.16348(14) 0.61633(15) 0.43086(14) 0.0326(6) Uani 1 1 d . . . . .
H70 H 0.1134 0.6078 0.4491 0.039 Uiso 1 1 calc R U . . .
C71 C 0.19428(13) 0.56657(13) 0.38281(13) 0.0287(5) Uani 1 1 d . . . . .
H71 H 0.1651 0.5241 0.3683 0.034 Uiso 1 1 calc R U . . .
N2 N 0.85883(10) 0.27228(10) 0.30722(10) 0.0206(4) Uani 1 1 d . . . . .
C72 C 0.93500(12) 0.25085(13) 0.34214(12) 0.0248(5) Uani 1 1 d . . . . .
H72A H 0.9585 0.2092 0.3152 0.030 Uiso 1 1 calc R U . . .
H72B H 0.9702 0.2946 0.3389 0.030 Uiso 1 1 calc R U . . .
C73 C 0.93081(14) 0.22681(14) 0.41747(12) 0.0285(5) Uani 1 1 d . . . . .
H73A H 0.8978 0.1822 0.4216 0.043 Uiso 1 1 calc R U . . .
H73B H 0.9092 0.2679 0.4453 0.043 Uiso 1 1 calc R U . . .
H73C H 0.9826 0.2148 0.4343 0.043 Uiso 1 1 calc R U . . .
C74 C 0.87694(13) 0.32265(13) 0.24521(12) 0.0252(5) Uani 1 1 d . . . . .
H74A H 0.8278 0.3409 0.2254 0.030 Uiso 1 1 calc R U . . .
H74B H 0.9057 0.3672 0.2621 0.030 Uiso 1 1 calc R U . . .
C75 C 0.92335(16) 0.28575(15) 0.18753(13) 0.0358(6) Uani 1 1 d . . . . .
H75A H 0.9314 0.3220 0.1499 0.054 Uiso 1 1 calc R U . . .
H75B H 0.8952 0.2420 0.1697 0.054 Uiso 1 1 calc R U . . .
H75C H 0.9733 0.2695 0.2059 0.054 Uiso 1 1 calc R U . . .
C76 C 0.80641(12) 0.31548(12) 0.35628(12) 0.0218(5) Uani 1 1 d . . . . .
H76A H 0.7578 0.3272 0.3317 0.026 Uiso 1 1 calc R U . . .
H76B H 0.7936 0.2826 0.3962 0.026 Uiso 1 1 calc R U . . .
C77 C 0.84054(13) 0.38839(13) 0.38369(13) 0.0246(5) Uani 1 1 d . . . . .
H77A H 0.8457 0.4246 0.3455 0.037 Uiso 1 1 calc R U . . .
H77B H 0.8913 0.3783 0.4038 0.037 Uiso 1 1 calc R U . . .
H77C H 0.8066 0.4094 0.4195 0.037 Uiso 1 1 calc R U . . .
C78 C 0.81541(13) 0.20382(12) 0.27865(12) 0.0235(5) Uani 1 1 d . . . . .
H78A H 0.7755 0.2223 0.2461 0.028 Uiso 1 1 calc R U . . .
H78B H 0.8522 0.1733 0.2512 0.028 Uiso 1 1 calc R U . . .
C79 C 0.77696(12) 0.15264(12) 0.33045(11) 0.0204(5) Uani 1 1 d . . . . .
C80 C 0.69979(13) 0.16342(13) 0.34826(13) 0.0250(5) Uani 1 1 d . . . . .
H80 H 0.6718 0.2042 0.3286 0.030 Uiso 1 1 calc R U . . .
C81 C 0.66388(14) 0.11496(14) 0.39451(13) 0.0287(5) Uani 1 1 d . . . . .
H81 H 0.6111 0.1221 0.4058 0.034 Uiso 1 1 calc R U . . .
C82 C 0.70457(14) 0.05614(14) 0.42429(13) 0.0294(5) Uani 1 1 d . . . . .
H82 H 0.6804 0.0241 0.4573 0.035 Uiso 1 1 calc R U . . .
C83 C 0.78063(14) 0.04411(13) 0.40584(12) 0.0277(5) Uani 1 1 d . . . . .
H83 H 0.8085 0.0035 0.4259 0.033 Uiso 1 1 calc R U . . .
C84 C 0.81629(13) 0.09131(12) 0.35814(12) 0.0241(5) Uani 1 1 d . . . . .
H84 H 0.8679 0.0817 0.3443 0.029 Uiso 1 1 calc R U . . .
C1 C 0.06113(12) 0.40041(12) 0.40868(11) 0.0193(4) Uani 1 1 d . . . . .
H1 H 0.0522 0.3976 0.4573 0.023 Uiso 1 1 calc R U . . .
C2 C 0.10658(12) 0.35093(12) 0.36898(11) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.10706(12) 0.37473(12) 0.29822(11) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.05599(12) 0.43888(12) 0.29383(11) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.03134(11) 0.45490(12) 0.36284(11) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.14839(12) 0.28473(12) 0.39118(11) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.14500(12) 0.25907(12) 0.46031(12) 0.0203(5) Uani 1 1 d . . . . .
H7 H 0.1147 0.2860 0.4930 0.024 Uiso 1 1 calc R U . . .
C8 C 0.18453(12) 0.19591(12) 0.48178(12) 0.0223(5) Uani 1 1 d . . . . .
H8 H 0.1820 0.1799 0.5288 0.027 Uiso 1 1 calc R U . . .
C9 C 0.22837(13) 0.15569(12) 0.43364(13) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.2552 0.1117 0.4479 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23296(13) 0.17935(12) 0.36583(12) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.2631 0.1513 0.3338 0.028 Uiso 1 1 calc R U . . .
C11 C 0.19376(12) 0.24459(11) 0.34270(11) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.20307(12) 0.27454(12) 0.27217(11) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.25696(13) 0.24265(13) 0.22561(12) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.2832 0.1979 0.2389 0.030 Uiso 1 1 calc R U . . .
C14 C 0.27279(14) 0.27394(13) 0.16190(12) 0.0271(5) Uani 1 1 d . . . . .
H14 H 0.3080 0.2502 0.1311 0.033 Uiso 1 1 calc R U . . .
C15 C 0.23628(13) 0.34135(13) 0.14307(12) 0.0257(5) Uani 1 1 d . . . . .
H15 H 0.2482 0.3647 0.1000 0.031 Uiso 1 1 calc R U . . .
C16 C 0.18332(13) 0.37362(13) 0.18686(11) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.1601 0.4200 0.1737 0.026 Uiso 1 1 calc R U . . .
C17 C 0.16194(12) 0.34039(12) 0.25093(11) 0.0190(4) Uani 1 1 d . . . . .
C18 C 0.02234(12) 0.48085(12) 0.23707(12) 0.0196(4) Uani 1 1 d . . . . .
C19 C 0.02314(12) 0.45589(13) 0.16737(12) 0.0228(5) Uani 1 1 d . . . . .
H19 H 0.0468 0.4090 0.1568 0.027 Uiso 1 1 calc R U . . .
C20 C -0.00914(13) 0.49698(14) 0.11415(12) 0.0268(5) Uani 1 1 d . . . . .
H20 H -0.0069 0.4786 0.0678 0.032 Uiso 1 1 calc R U . . .
C21 C -0.04522(13) 0.56570(14) 0.12831(13) 0.0287(6) Uani 1 1 d . . . . .
H21 H -0.0650 0.5958 0.0916 0.034 Uiso 1 1 calc R U . . .
C22 C -0.05159(13) 0.58913(13) 0.19610(13) 0.0258(5) Uani 1 1 d . . . . .
H22 H -0.0782 0.6347 0.2056 0.031 Uiso 1 1 calc R U . . .
C23 C -0.02025(12) 0.54828(12) 0.25215(12) 0.0213(5) Uani 1 1 d . . . . .
C24 C -0.03596(12) 0.56998(12) 0.32400(12) 0.0217(5) Uani 1 1 d . . . . .
C25 C -0.07580(13) 0.63683(13) 0.34144(14) 0.0279(5) Uani 1 1 d . . . . .
H25 H -0.0893 0.6712 0.3056 0.033 Uiso 1 1 calc R U . . .
C26 C -0.09546(13) 0.65341(14) 0.40886(14) 0.0294(6) Uani 1 1 d . . . . .
H26 H -0.1222 0.6988 0.4191 0.035 Uiso 1 1 calc R U . . .
C27 C -0.07616(13) 0.60370(13) 0.46237(13) 0.0266(5) Uani 1 1 d . . . . .
H27 H -0.0909 0.6144 0.5088 0.032 Uiso 1 1 calc R U . . .
C28 C -0.03556(13) 0.53897(13) 0.44730(12) 0.0236(5) Uani 1 1 d . . . . .
H28 H -0.0218 0.5057 0.4839 0.028 Uiso 1 1 calc R U . . .
C29 C -0.01407(12) 0.52113(12) 0.37865(12) 0.0198(5) Uani 1 1 d . . . . .
C30 C 0.55268(11) 0.32626(11) 0.37767(11) 0.0170(4) Uani 1 1 d . . . . .
H30 H 0.5407 0.3258 0.4258 0.020 Uiso 1 1 calc R U . . .
C31 C 0.60003(11) 0.37856(12) 0.34323(11) 0.0167(4) Uani 1 1 d . . . . .
C32 C 0.60496(12) 0.35927(11) 0.27124(11) 0.0167(4) Uani 1 1 d . . . . .
C33 C 0.55472(11) 0.29580(11) 0.26080(11) 0.0168(4) Uani 1 1 d . . . . .
C34 C 0.52640(11) 0.27485(12) 0.32747(11) 0.0165(4) Uani 1 1 d . . . . .
C35 C 0.63908(11) 0.44392(11) 0.37034(11) 0.0163(4) Uani 1 1 d . . . . .
C36 C 0.62711(12) 0.46893(12) 0.43889(11) 0.0188(4) Uani 1 1 d . . . . .
H36 H 0.5926 0.4419 0.4680 0.023 Uiso 1 1 calc R U . . .
C37 C 0.66404(12) 0.53140(12) 0.46481(11) 0.0206(5) Uani 1 1 d . . . . .
H37 H 0.6549 0.5475 0.5112 0.025 Uiso 1 1 calc R U . . .
C38 C 0.71526(13) 0.57108(12) 0.42222(12) 0.0221(5) Uani 1 1 d . . . . .
H38 H 0.7415 0.6140 0.4399 0.027 Uiso 1 1 calc R U . . .
C39 C 0.72771(12) 0.54837(12) 0.35520(11) 0.0198(4) Uani 1 1 d . . . . .
H39 H 0.7624 0.5762 0.3269 0.024 Uiso 1 1 calc R U . . .
C40 C 0.69027(12) 0.48465(11) 0.32698(11) 0.0169(4) Uani 1 1 d . . . . .
C41 C 0.70511(11) 0.45781(11) 0.25633(11) 0.0168(4) Uani 1 1 d . . . . .
C42 C 0.76257(12) 0.49070(12) 0.21457(11) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.7904 0.5326 0.2322 0.024 Uiso 1 1 calc R U . . .
C43 C 0.77993(12) 0.46455(13) 0.14935(12) 0.0227(5) Uani 1 1 d . . . . .
H43 H 0.8172 0.4897 0.1216 0.027 Uiso 1 1 calc R U . . .
C44 C 0.74223(12) 0.40058(13) 0.12421(12) 0.0221(5) Uani 1 1 d . . . . .
H44 H 0.7551 0.3807 0.0799 0.027 Uiso 1 1 calc R U . . .
C45 C 0.68637(12) 0.36642(12) 0.16405(11) 0.0197(5) Uani 1 1 d . . . . .
H45 H 0.6625 0.3220 0.1470 0.024 Uiso 1 1 calc R U . . .
C46 C 0.66332(11) 0.39497(12) 0.22918(11) 0.0168(4) Uani 1 1 d . . . . .
C47 C 0.52303(11) 0.25909(12) 0.19998(11) 0.0167(4) Uani 1 1 d . . . . .
C48 C 0.52466(12) 0.29109(12) 0.13286(11) 0.0187(4) Uani 1 1 d . . . . .
H48 H 0.5477 0.3392 0.1269 0.022 Uiso 1 1 calc R U . . .
C49 C 0.49407(12) 0.25525(13) 0.07575(11) 0.0216(5) Uani 1 1 d . . . . .
H49 H 0.4964 0.2784 0.0313 0.026 Uiso 1 1 calc R U . . .
C50 C 0.45955(12) 0.18464(13) 0.08355(12) 0.0217(5) Uani 1 1 d . . . . .
H50 H 0.4411 0.1580 0.0441 0.026 Uiso 1 1 calc R U . . .
C51 C 0.45251(12) 0.15396(12) 0.14892(11) 0.0201(4) Uani 1 1 d . . . . .
H51 H 0.4268 0.1070 0.1540 0.024 Uiso 1 1 calc R U . . .
C52 C 0.48205(11) 0.18962(12) 0.20844(11) 0.0173(4) Uani 1 1 d . . . . .
C53 C 0.46656(11) 0.16076(12) 0.27866(11) 0.0173(4) Uani 1 1 d . . . . .
C54 C 0.43176(12) 0.08969(12) 0.29027(12) 0.0213(5) Uani 1 1 d . . . . .
H54 H 0.4212 0.0579 0.2517 0.026 Uiso 1 1 calc R U . . .
C55 C 0.41291(12) 0.06559(12) 0.35596(12) 0.0227(5) Uani 1 1 d . . . . .
H55 H 0.3900 0.0175 0.3624 0.027 Uiso 1 1 calc R U . . .
C56 C 0.42727(12) 0.11152(12) 0.41315(11) 0.0204(5) Uani 1 1 d . . . . .
H56 H 0.4129 0.0955 0.4584 0.024 Uiso 1 1 calc R U . . .
C57 C 0.46249(12) 0.18046(12) 0.40367(11) 0.0190(4) Uani 1 1 d . . . . .
H57 H 0.4727 0.2115 0.4428 0.023 Uiso 1 1 calc R U . . .
C58 C 0.48367(11) 0.20569(12) 0.33695(11) 0.0167(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
N1 C59 1.517(3) . ?
N1 C61 1.527(3) . ?
N1 C63 1.528(3) . ?
N1 C65 1.533(3) . ?
C59 C60 1.521(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.514(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.519(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.508(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C71 1.396(3) . ?
C66 C67 1.397(3) . ?
C67 C68 1.387(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
N2 C76 1.519(3) . ?
N2 C74 1.524(3) . ?
N2 C72 1.532(3) . ?
N2 C78 1.532(3) . ?
C72 C73 1.513(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.520(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.518(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.505(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.391(3) . ?
C79 C80 1.397(3) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.385(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.384(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C1 C2 1.406(3) . ?
C1 C5 1.408(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.426(3) . ?
C2 C6 1.446(3) . ?
C3 C4 1.446(3) . ?
C3 C17 1.452(3) . ?
C4 C5 1.424(3) . ?
C4 C18 1.446(3) . ?
C5 C29 1.448(3) . ?
C6 C7 1.408(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.467(3) . ?
C12 C13 1.414(3) . ?
C12 C17 1.429(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.417(3) . ?
C16 H16 0.9500 . ?
C18 C19 1.413(3) . ?
C18 C23 1.436(3) . ?
C19 C20 1.377(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.461(3) . ?
C24 C25 1.414(3) . ?
C24 C29 1.415(3) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(3) . ?
C28 H28 0.9500 . ?
C30 C34 1.405(3) . ?
C30 C31 1.406(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.430(3) . ?
C31 C35 1.441(3) . ?
C32 C33 1.439(3) . ?
C32 C46 1.444(3) . ?
C33 C34 1.424(3) . ?
C33 C47 1.449(3) . ?
C34 C58 1.446(3) . ?
C35 C36 1.408(3) . ?
C35 C40 1.418(3) . ?
C36 C37 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.464(3) . ?
C41 C42 1.408(3) . ?
C41 C46 1.429(3) . ?
C42 C43 1.372(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(3) . ?
C45 H45 0.9500 . ?
C47 C48 1.412(3) . ?
C47 C52 1.433(3) . ?
C48 C49 1.377(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.470(3) . ?
C53 C58 1.408(3) . ?
C53 C54 1.416(3) . ?
C54 C55 1.375(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.409(3) . ?
C57 H57 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
C59 N1 C61 108.03(17) . . ?
C59 N1 C63 112.49(17) . . ?
C61 N1 C63 108.40(17) . . ?
C59 N1 C65 108.87(16) . . ?
C61 N1 C65 107.39(16) . . ?
C63 N1 C65 111.48(16) . . ?
N1 C59 C60 114.86(19) . . ?
N1 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
N1 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N1 115.68(19) . . ?
C62 C61 H61A 108.4 . . ?
N1 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
N1 C61 H61B 108.4 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N1 116.22(19) . . ?
C64 C63 H63A 108.2 . . ?
N1 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
N1 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N1 116.24(18) . . ?
C66 C65 H65A 108.2 . . ?
N1 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
N1 C65 H65B 108.2 . . ?
H65A C65 H65B 107.4 . . ?
C71 C66 C67 118.8(2) . . ?
C71 C66 C65 120.1(2) . . ?
C67 C66 C65 121.0(2) . . ?
C68 C67 C66 120.2(2) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 120.4(2) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 119.7(2) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C71 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C66 120.5(2) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
C76 N2 C74 108.34(16) . . ?
C76 N2 C72 111.72(16) . . ?
C74 N2 C72 108.13(17) . . ?
C76 N2 C78 109.17(16) . . ?
C74 N2 C78 106.58(16) . . ?
C72 N2 C78 112.68(17) . . ?
C73 C72 N2 116.68(18) . . ?
C73 C72 H72A 108.1 . . ?
N2 C72 H72A 108.1 . . ?
C73 C72 H72B 108.1 . . ?
N2 C72 H72B 108.1 . . ?
H72A C72 H72B 107.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N2 115.40(19) . . ?
C75 C74 H74A 108.4 . . ?
N2 C74 H74A 108.4 . . ?
C75 C74 H74B 108.4 . . ?
N2 C74 H74B 108.4 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N2 114.35(18) . . ?
C77 C76 H76A 108.7 . . ?
N2 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 . . ?
N2 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N2 117.32(18) . . ?
C79 C78 H78A 108.0 . . ?
N2 C78 H78A 108.0 . . ?
C79 C78 H78B 108.0 . . ?
N2 C78 H78B 108.0 . . ?
H78A C78 H78B 107.2 . . ?
C84 C79 C80 119.0(2) . . ?
C84 C79 C78 120.5(2) . . ?
C80 C79 C78 120.4(2) . . ?
C81 C80 C79 120.3(2) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C82 C81 C80 120.3(2) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 119.8(2) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.1(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C79 120.4(2) . . ?
C83 C84 H84 119.8 . . ?
C79 C84 H84 119.8 . . ?
C2 C1 C5 107.12(19) . . ?
C2 C1 H1 126.4 . . ?
C5 C1 H1 126.4 . . ?
C1 C2 C3 109.72(19) . . ?
C1 C2 C6 128.9(2) . . ?
C3 C2 C6 121.3(2) . . ?
C2 C3 C4 106.59(19) . . ?
C2 C3 C17 118.57(19) . . ?
C4 C3 C17 134.2(2) . . ?
C5 C4 C3 106.68(19) . . ?
C5 C4 C18 118.73(19) . . ?
C3 C4 C18 134.3(2) . . ?
C1 C5 C4 109.70(19) . . ?
C1 C5 C29 128.8(2) . . ?
C4 C5 C29 121.46(19) . . ?
C7 C6 C11 118.96(19) . . ?
C7 C6 C2 121.4(2) . . ?
C11 C6 C2 119.61(19) . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 118.2(2) . . ?
C6 C11 C12 119.33(19) . . ?
C10 C11 C12 122.3(2) . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C11 121.0(2) . . ?
C17 C12 C11 120.39(19) . . ?
C14 C13 C12 122.4(2) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 122.4(2) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 117.3(2) . . ?
C16 C17 C3 122.9(2) . . ?
C12 C17 C3 119.46(19) . . ?
C19 C18 C23 117.3(2) . . ?
C19 C18 C4 123.5(2) . . ?
C23 C18 C4 119.0(2) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 122.7(2) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C24 121.1(2) . . ?
C18 C23 C24 120.46(19) . . ?
C25 C24 C29 118.0(2) . . ?
C25 C24 C23 122.5(2) . . ?
C29 C24 C23 119.5(2) . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 119.2(2) . . ?
C28 C29 C5 121.6(2) . . ?
C24 C29 C5 119.2(2) . . ?
C34 C30 C31 107.11(18) . . ?
C34 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
C30 C31 C32 109.51(18) . . ?
C30 C31 C35 129.46(19) . . ?
C32 C31 C35 121.02(19) . . ?
C31 C32 C33 106.64(18) . . ?
C31 C32 C46 118.72(18) . . ?
C33 C32 C46 133.71(19) . . ?
C34 C33 C32 106.74(18) . . ?
C34 C33 C47 118.68(18) . . ?
C32 C33 C47 134.05(19) . . ?
C30 C34 C33 109.76(18) . . ?
C30 C34 C58 129.13(19) . . ?
C33 C34 C58 120.85(19) . . ?
C36 C35 C40 118.93(19) . . ?
C36 C35 C31 121.58(19) . . ?
C40 C35 C31 119.48(19) . . ?
C37 C36 C35 121.7(2) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.7(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 118.05(19) . . ?
C39 C40 C41 122.45(19) . . ?
C35 C40 C41 119.44(18) . . ?
C42 C41 C46 118.32(19) . . ?
C42 C41 C40 121.35(19) . . ?
C46 C41 C40 120.28(18) . . ?
C43 C42 C41 122.5(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 119.3(2) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 122.5(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C41 117.47(19) . . ?
C45 C46 C32 122.69(19) . . ?
C41 C46 C32 119.58(18) . . ?
C48 C47 C52 117.40(19) . . ?
C48 C47 C33 123.46(19) . . ?
C52 C47 C33 118.93(19) . . ?
C49 C48 C47 122.5(2) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 119.4(2) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 122.3(2) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C47 118.41(19) . . ?
C51 C52 C53 121.73(19) . . ?
C47 C52 C53 119.67(19) . . ?
C58 C53 C54 117.94(19) . . ?
C58 C53 C52 119.79(18) . . ?
C54 C53 C52 122.2(2) . . ?
C55 C54 C53 121.6(2) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.6(2) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.2(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C53 C58 C57 119.43(19) . . ?
C53 C58 C34 119.23(18) . . ?
C57 C58 C34 121.25(19) . . ?

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
C61 N1 C59 C60 56.9(2) . . . . ?
C63 N1 C59 C60 -62.7(2) . . . . ?
C65 N1 C59 C60 173.27(18) . . . . ?
C59 N1 C61 C62 175.09(19) . . . . ?
C63 N1 C61 C62 -62.8(2) . . . . ?
C65 N1 C61 C62 57.8(2) . . . . ?
C59 N1 C63 C64 -34.5(3) . . . . ?
C61 N1 C63 C64 -153.94(19) . . . . ?
C65 N1 C63 C64 88.1(2) . . . . ?
C59 N1 C65 C66 57.1(2) . . . . ?
C61 N1 C65 C66 173.87(18) . . . . ?
C63 N1 C65 C66 -67.5(2) . . . . ?
N1 C65 C66 C71 -92.9(3) . . . . ?
N1 C65 C66 C67 89.3(3) . . . . ?
C71 C66 C67 C68 3.4(3) . . . . ?
C65 C66 C67 C68 -178.8(2) . . . . ?
C66 C67 C68 C69 -2.4(4) . . . . ?
C67 C68 C69 C70 0.2(4) . . . . ?
C68 C69 C70 C71 1.1(4) . . . . ?
C69 C70 C71 C66 -0.1(4) . . . . ?
C67 C66 C71 C70 -2.1(3) . . . . ?
C65 C66 C71 C70 180.0(2) . . . . ?
C76 N2 C72 C73 38.6(3) . . . . ?
C74 N2 C72 C73 157.78(19) . . . . ?
C78 N2 C72 C73 -84.7(2) . . . . ?
C76 N2 C74 C75 -174.86(19) . . . . ?
C72 N2 C74 C75 63.9(2) . . . . ?
C78 N2 C74 C75 -57.5(2) . . . . ?
C74 N2 C76 C77 -59.6(2) . . . . ?
C72 N2 C76 C77 59.4(2) . . . . ?
C78 N2 C76 C77 -175.28(18) . . . . ?
C76 N2 C78 C79 -51.4(2) . . . . ?
C74 N2 C78 C79 -168.18(19) . . . . ?
C72 N2 C78 C79 73.4(2) . . . . ?
N2 C78 C79 C84 -90.6(3) . . . . ?
N2 C78 C79 C80 93.2(2) . . . . ?
C84 C79 C80 C81 2.0(3) . . . . ?
C78 C79 C80 C81 178.2(2) . . . . ?
C79 C80 C81 C82 1.0(3) . . . . ?
C80 C81 C82 C83 -2.3(4) . . . . ?
C81 C82 C83 C84 0.6(4) . . . . ?
C82 C83 C84 C79 2.4(3) . . . . ?
C80 C79 C84 C83 -3.7(3) . . . . ?
C78 C79 C84 C83 -179.9(2) . . . . ?
C5 C1 C2 C3 1.2(2) . . . . ?
C5 C1 C2 C6 -178.6(2) . . . . ?
C1 C2 C3 C4 -3.5(2) . . . . ?
C6 C2 C3 C4 176.34(18) . . . . ?
C1 C2 C3 C17 168.35(19) . . . . ?
C6 C2 C3 C17 -11.8(3) . . . . ?
C2 C3 C4 C5 4.4(2) . . . . ?
C17 C3 C4 C5 -165.6(2) . . . . ?
C2 C3 C4 C18 -168.6(2) . . . . ?
C17 C3 C4 C18 21.4(4) . . . . ?
C2 C1 C5 C4 1.6(2) . . . . ?
C2 C1 C5 C29 -175.1(2) . . . . ?
C3 C4 C5 C1 -3.8(2) . . . . ?
C18 C4 C5 C1 170.48(18) . . . . ?
C3 C4 C5 C29 173.23(18) . . . . ?
C18 C4 C5 C29 -12.5(3) . . . . ?
C1 C2 C6 C7 2.9(3) . . . . ?
C3 C2 C6 C7 -176.9(2) . . . . ?
C1 C2 C6 C11 -177.1(2) . . . . ?
C3 C2 C6 C11 3.1(3) . . . . ?
C11 C6 C7 C8 -0.2(3) . . . . ?
C2 C6 C7 C8 179.8(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
C2 C6 C11 C10 -179.00(18) . . . . ?
C7 C6 C11 C12 -174.69(19) . . . . ?
C2 C6 C11 C12 5.3(3) . . . . ?
C9 C10 C11 C6 -0.9(3) . . . . ?
C9 C10 C11 C12 174.6(2) . . . . ?
C6 C11 C12 C13 170.26(19) . . . . ?
C10 C11 C12 C13 -5.2(3) . . . . ?
C6 C11 C12 C17 -4.9(3) . . . . ?
C10 C11 C12 C17 179.63(19) . . . . ?
C17 C12 C13 C14 2.1(3) . . . . ?
C11 C12 C13 C14 -173.2(2) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
C13 C14 C15 C16 -2.5(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C16 C17 C12 5.7(3) . . . . ?
C15 C16 C17 C3 178.8(2) . . . . ?
C13 C12 C17 C16 -5.8(3) . . . . ?
C11 C12 C17 C16 169.42(19) . . . . ?
C13 C12 C17 C3 -179.18(19) . . . . ?
C11 C12 C17 C3 -3.9(3) . . . . ?
C2 C3 C17 C16 -160.9(2) . . . . ?
C4 C3 C17 C16 8.2(4) . . . . ?
C2 C3 C17 C12 12.1(3) . . . . ?
C4 C3 C17 C12 -178.8(2) . . . . ?
C5 C4 C18 C19 -159.7(2) . . . . ?
C3 C4 C18 C19 12.6(4) . . . . ?
C5 C4 C18 C23 14.6(3) . . . . ?
C3 C4 C18 C23 -173.1(2) . . . . ?
C23 C18 C19 C20 5.8(3) . . . . ?
C4 C18 C19 C20 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 -3.6(3) . . . . ?
C20 C21 C22 C23 2.8(3) . . . . ?
C21 C22 C23 C18 2.2(3) . . . . ?
C21 C22 C23 C24 -172.6(2) . . . . ?
C19 C18 C23 C22 -6.4(3) . . . . ?
C4 C18 C23 C22 179.00(19) . . . . ?
C19 C18 C23 C24 168.51(19) . . . . ?
C4 C18 C23 C24 -6.1(3) . . . . ?
C22 C23 C24 C25 -7.0(3) . . . . ?
C18 C23 C24 C25 178.3(2) . . . . ?
C22 C23 C24 C29 169.9(2) . . . . ?
C18 C23 C24 C29 -4.8(3) . . . . ?
C29 C24 C25 C26 -2.2(3) . . . . ?
C23 C24 C25 C26 174.7(2) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 C24 -1.3(3) . . . . ?
C27 C28 C29 C5 177.4(2) . . . . ?
C25 C24 C29 C28 2.8(3) . . . . ?
C23 C24 C29 C28 -174.24(19) . . . . ?
C25 C24 C29 C5 -175.82(19) . . . . ?
C23 C24 C29 C5 7.1(3) . . . . ?
C1 C5 C29 C28 -0.7(3) . . . . ?
C4 C5 C29 C28 -177.1(2) . . . . ?
C1 C5 C29 C24 177.9(2) . . . . ?
C4 C5 C29 C24 1.6(3) . . . . ?
C34 C30 C31 C32 -1.2(2) . . . . ?
C34 C30 C31 C35 177.7(2) . . . . ?
C30 C31 C32 C33 3.8(2) . . . . ?
C35 C31 C32 C33 -175.19(18) . . . . ?
C30 C31 C32 C46 -166.62(18) . . . . ?
C35 C31 C32 C46 14.4(3) . . . . ?
C31 C32 C33 C34 -4.9(2) . . . . ?
C46 C32 C33 C34 163.5(2) . . . . ?
C31 C32 C33 C47 166.3(2) . . . . ?
C46 C32 C33 C47 -25.3(4) . . . . ?
C31 C30 C34 C33 -2.0(2) . . . . ?
C31 C30 C34 C58 172.1(2) . . . . ?
C32 C33 C34 C30 4.3(2) . . . . ?
C47 C33 C34 C30 -168.48(18) . . . . ?
C32 C33 C34 C58 -170.32(18) . . . . ?
C47 C33 C34 C58 16.9(3) . . . . ?
C30 C31 C35 C36 -6.8(3) . . . . ?
C32 C31 C35 C36 171.95(19) . . . . ?
C30 C31 C35 C40 173.8(2) . . . . ?
C32 C31 C35 C40 -7.4(3) . . . . ?
C40 C35 C36 C37 -0.4(3) . . . . ?
C31 C35 C36 C37 -179.76(19) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C35 -0.3(3) . . . . ?
C38 C39 C40 C41 -177.6(2) . . . . ?
C36 C35 C40 C39 0.7(3) . . . . ?
C31 C35 C40 C39 -179.90(18) . . . . ?
C36 C35 C40 C41 178.04(18) . . . . ?
C31 C35 C40 C41 -2.6(3) . . . . ?
C39 C40 C41 C42 5.3(3) . . . . ?
C35 C40 C41 C42 -171.87(19) . . . . ?
C39 C40 C41 C46 -177.33(19) . . . . ?
C35 C40 C41 C46 5.5(3) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?
C40 C41 C42 C43 177.1(2) . . . . ?
C41 C42 C43 C44 -3.3(3) . . . . ?
C42 C43 C44 C45 2.4(3) . . . . ?
C43 C44 C45 C46 2.2(3) . . . . ?
C44 C45 C46 C41 -5.6(3) . . . . ?
C44 C45 C46 C32 -179.8(2) . . . . ?
C42 C41 C46 C45 4.6(3) . . . . ?
C40 C41 C46 C45 -172.83(19) . . . . ?
C42 C41 C46 C32 178.96(19) . . . . ?
C40 C41 C46 C32 1.6(3) . . . . ?
C31 C32 C46 C45 162.8(2) . . . . ?
C33 C32 C46 C45 -4.5(4) . . . . ?
C31 C32 C46 C41 -11.3(3) . . . . ?
C33 C32 C46 C41 -178.6(2) . . . . ?
C34 C33 C47 C48 156.7(2) . . . . ?
C32 C33 C47 C48 -13.7(4) . . . . ?
C34 C33 C47 C52 -17.8(3) . . . . ?
C32 C33 C47 C52 171.8(2) . . . . ?
C52 C47 C48 C49 -5.2(3) . . . . ?
C33 C47 C48 C49 -179.9(2) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C48 C49 C50 C51 3.9(3) . . . . ?
C49 C50 C51 C52 -2.9(3) . . . . ?
C50 C51 C52 C47 -2.1(3) . . . . ?
C50 C51 C52 C53 172.9(2) . . . . ?
C48 C47 C52 C51 6.0(3) . . . . ?
C33 C47 C52 C51 -179.10(19) . . . . ?
C48 C47 C52 C53 -169.09(18) . . . . ?
C33 C47 C52 C53 5.8(3) . . . . ?
C51 C52 C53 C58 -167.26(19) . . . . ?
C47 C52 C53 C58 7.7(3) . . . . ?
C51 C52 C53 C54 10.1(3) . . . . ?
C47 C52 C53 C54 -174.93(19) . . . . ?
C58 C53 C54 C55 1.9(3) . . . . ?
C52 C53 C54 C55 -175.6(2) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C54 C55 C56 C57 -1.8(3) . . . . ?
C55 C56 C57 C58 0.6(3) . . . . ?
C54 C53 C58 C57 -3.0(3) . . . . ?
C52 C53 C58 C57 174.47(19) . . . . ?
C54 C53 C58 C34 173.57(18) . . . . ?
C52 C53 C58 C34 -8.9(3) . . . . ?
C56 C57 C58 C53 1.9(3) . . . . ?
C56 C57 C58 C34 -174.65(19) . . . . ?
C30 C34 C58 C53 -176.9(2) . . . . ?
C33 C34 C58 C53 -3.4(3) . . . . ?
C30 C34 C58 C57 -0.3(3) . . . . ?
C33 C34 C58 C57 173.18(19) . . . . ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1431663'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24'
_chemical_formula_weight         456.55

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0590(3)
_cell_length_b                   11.4457(3)
_cell_length_c                   11.6474(3)
_cell_angle_alpha                107.847(2)
_cell_angle_beta                 111.646(2)
_cell_angle_gamma                92.073(2)
_cell_volume                     1169.45(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.52

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9765
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19086
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         28.15
_reflns_number_total             5690
_reflns_number_gt                3159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V7.51A'
_computing_data_reduction        'Bruker SAINT V7.51A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5690
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49589(19) 0.64317(17) 0.25071(17) 0.0240(4) Uani 1 1 d . . .
H1 H 0.3972 0.6542 0.1958 0.029 Uiso 1 1 calc R . .
C2 C 0.53294(19) 0.52196(17) 0.18383(16) 0.0215(4) Uani 1 1 d . . .
C3 C 0.66132(19) 0.54212(16) 0.17097(16) 0.0212(4) Uani 1 1 d . . .
C4 C 0.71714(19) 0.67803(16) 0.22910(16) 0.0214(4) Uani 1 1 d . . .
C5 C 0.61175(19) 0.73647(17) 0.25971(16) 0.0221(4) Uani 1 1 d . . .
C6 C 0.45092(19) 0.40061(17) 0.14035(16) 0.0234(4) Uani 1 1 d . . .
C7 C 0.3167(2) 0.38154(18) 0.15066(18) 0.0286(5) Uani 1 1 d . . .
H7 H 0.2788 0.4513 0.1878 0.034 Uiso 1 1 calc R . .
C8 C 0.2408(2) 0.26437(19) 0.10812(19) 0.0328(5) Uani 1 1 d . . .
H8 H 0.1516 0.2530 0.1171 0.039 Uiso 1 1 calc R . .
C9 C 0.2945(2) 0.16168(19) 0.0516(2) 0.0349(5) Uani 1 1 d . . .
H9 H 0.2408 0.0804 0.0207 0.042 Uiso 1 1 calc R . .
C10 C 0.4238(2) 0.17708(18) 0.04010(19) 0.0305(5) Uani 1 1 d . . .
H10 H 0.4585 0.1059 0.0011 0.037 Uiso 1 1 calc R . .
C11 C 0.5068(2) 0.29602(17) 0.08488(17) 0.0244(4) Uani 1 1 d . . .
C12 C 0.64144(19) 0.31550(17) 0.06768(16) 0.0233(4) Uani 1 1 d . . .
C13 C 0.7006(2) 0.21479(18) 0.01151(18) 0.0300(5) Uani 1 1 d . . .
H13 H 0.6590 0.1324 -0.0051 0.036 Uiso 1 1 calc R . .
C14 C 0.8165(2) 0.23251(19) -0.01983(19) 0.0337(5) Uani 1 1 d . . .
H14 H 0.8570 0.1633 -0.0541 0.040 Uiso 1 1 calc R . .
C15 C 0.8746(2) 0.35190(19) -0.00142(18) 0.0301(5) Uani 1 1 d . . .
H15 H 0.9496 0.3640 -0.0297 0.036 Uiso 1 1 calc R . .
C16 C 0.82339(19) 0.45245(18) 0.05776(17) 0.0258(4) Uani 1 1 d . . .
H16 H 0.8639 0.5337 0.0697 0.031 Uiso 1 1 calc R . .
C17 C 0.71234(19) 0.43834(17) 0.10124(16) 0.0221(4) Uani 1 1 d . . .
C18 C 0.85611(19) 0.75182(17) 0.26614(16) 0.0224(4) Uani 1 1 d . . .
C19 C 0.98566(19) 0.70176(18) 0.28444(17) 0.0261(4) Uani 1 1 d . . .
H19 H 0.9821 0.6150 0.2686 0.031 Uiso 1 1 calc R . .
C20 C 1.1161(2) 0.77507(19) 0.32445(18) 0.0308(5) Uani 1 1 d . . .
H20 H 1.2011 0.7385 0.3338 0.037 Uiso 1 1 calc R . .
C21 C 1.1249(2) 0.90267(19) 0.3514(2) 0.0355(5) Uani 1 1 d . . .
H21 H 1.2148 0.9532 0.3763 0.043 Uiso 1 1 calc R . .
C22 C 1.0021(2) 0.95513(19) 0.3415(2) 0.0339(5) Uani 1 1 d . . .
H22 H 1.0093 1.0428 0.3627 0.041 Uiso 1 1 calc R . .
C23 C 0.8665(2) 0.88304(17) 0.30116(17) 0.0252(4) Uani 1 1 d . . .
C24 C 0.7410(2) 0.94119(17) 0.30522(17) 0.0257(4) Uani 1 1 d . . .
C25 C 0.7373(2) 1.06822(18) 0.32174(19) 0.0335(5) Uani 1 1 d . . .
H25 H 0.8177 1.1182 0.3260 0.040 Uiso 1 1 calc R . .
C26 C 0.6199(2) 1.12100(19) 0.3317(2) 0.0365(5) Uani 1 1 d . . .
H26 H 0.6189 1.2064 0.3411 0.044 Uiso 1 1 calc R . .
C27 C 0.5022(2) 1.05012(19) 0.32819(19) 0.0351(5) Uani 1 1 d . . .
H27 H 0.4225 1.0878 0.3377 0.042 Uiso 1 1 calc R . .
C28 C 0.5008(2) 0.92619(18) 0.31099(18) 0.0295(5) Uani 1 1 d . . .
H28 H 0.4203 0.8786 0.3094 0.035 Uiso 1 1 calc R . .
C29 C 0.6182(2) 0.86832(17) 0.29564(17) 0.0243(4) Uani 1 1 d . . .
C30 C 0.5084(2) 0.65546(19) 0.39208(18) 0.0285(5) Uani 1 1 d . . .
H30A H 0.4929 0.7398 0.4353 0.034 Uiso 1 1 calc R . .
H30B H 0.4308 0.5944 0.3847 0.034 Uiso 1 1 calc R . .
C31 C 0.6540(2) 0.63407(18) 0.47748(17) 0.0270(4) Uani 1 1 d . . .
C32 C 0.7653(2) 0.73184(19) 0.56251(18) 0.0303(5) Uani 1 1 d . . .
H32 H 0.7496 0.8148 0.5709 0.036 Uiso 1 1 calc R . .
C33 C 0.9007(2) 0.7106(2) 0.6364(2) 0.0426(6) Uani 1 1 d . . .
H33 H 0.9760 0.7791 0.6950 0.051 Uiso 1 1 calc R . .
C34 C 0.9258(2) 0.5916(2) 0.6250(2) 0.0459(6) Uani 1 1 d . . .
H34 H 1.0185 0.5769 0.6745 0.055 Uiso 1 1 calc R . .
C35 C 0.8122(3) 0.4912(2) 0.5389(2) 0.0447(6) Uani 1 1 d . . .
H35 H 0.8279 0.4081 0.5295 0.054 Uiso 1 1 calc R . .
C36 C 0.6799(2) 0.5136(2) 0.46935(19) 0.0376(5) Uani 1 1 d . . .
H36 H 0.6032 0.4454 0.4138 0.045 Uiso 1 1 calc R . .


_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 1.503(3) . ?
C1 C5 1.504(3) . ?
C1 C30 1.565(3) . ?
C2 C3 1.373(2) . ?
C2 C6 1.430(3) . ?
C3 C17 1.447(2) . ?
C3 C4 1.485(2) . ?
C4 C5 1.372(3) . ?
C4 C18 1.449(2) . ?
C5 C29 1.429(3) . ?
C6 C7 1.414(3) . ?
C6 C11 1.417(3) . ?
C7 C8 1.366(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.367(3) . ?
C10 C11 1.408(3) . ?
C11 C12 1.459(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.422(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.372(3) . ?
C16 C17 1.409(3) . ?
C18 C19 1.413(3) . ?
C18 C23 1.419(3) . ?
C19 C20 1.369(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.458(3) . ?
C24 C25 1.411(3) . ?
C24 C29 1.415(3) . ?
C25 C26 1.373(3) . ?
C26 C27 1.391(3) . ?
C27 C28 1.369(3) . ?
C28 C29 1.416(3) . ?
C30 C31 1.514(3) . ?
C31 C32 1.378(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.369(3) . ?
C34 C35 1.409(3) . ?
C35 C36 1.360(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 101.87(15) . . ?
C2 C1 C30 112.04(15) . . ?
C5 C1 C30 109.79(14) . . ?
C3 C2 C6 123.04(16) . . ?
C3 C2 C1 110.49(16) . . ?
C6 C2 C1 126.46(17) . . ?
C2 C3 C17 119.54(16) . . ?
C2 C3 C4 108.21(16) . . ?
C17 C3 C4 132.11(17) . . ?
C5 C4 C18 118.89(16) . . ?
C5 C4 C3 107.57(16) . . ?
C18 C4 C3 133.31(17) . . ?
C4 C5 C29 122.40(17) . . ?
C4 C5 C1 110.47(16) . . ?
C29 C5 C1 127.12(16) . . ?
C7 C6 C11 119.12(17) . . ?
C7 C6 C2 122.41(17) . . ?
C11 C6 C2 118.47(17) . . ?
C8 C7 C6 121.05(19) . . ?
C7 C8 C9 119.9(2) . . ?
C10 C9 C8 120.47(19) . . ?
C9 C10 C11 121.49(19) . . ?
C10 C11 C6 117.99(18) . . ?
C10 C11 C12 122.54(17) . . ?
C6 C11 C12 119.32(17) . . ?
C13 C12 C17 118.17(18) . . ?
C13 C12 C11 121.56(17) . . ?
C17 C12 C11 120.18(17) . . ?
C14 C13 C12 121.78(19) . . ?
C13 C14 C15 119.77(19) . . ?
C16 C15 C14 119.91(19) . . ?
C15 C16 C17 121.76(19) . . ?
C16 C17 C12 117.84(17) . . ?
C16 C17 C3 123.46(17) . . ?
C12 C17 C3 118.59(17) . . ?
C19 C18 C23 117.84(17) . . ?
C19 C18 C4 123.24(17) . . ?
C23 C18 C4 118.48(16) . . ?
C20 C19 C18 121.71(19) . . ?
C19 C20 C21 120.30(19) . . ?
C22 C21 C20 119.34(19) . . ?
C21 C22 C23 122.0(2) . . ?
C22 C23 C18 118.60(18) . . ?
C22 C23 C24 121.17(18) . . ?
C18 C23 C24 120.03(17) . . ?
C25 C24 C29 118.09(18) . . ?
C25 C24 C23 123.02(18) . . ?
C29 C24 C23 118.87(17) . . ?
C26 C25 C24 121.3(2) . . ?
C25 C26 C27 120.3(2) . . ?
C28 C27 C26 120.2(2) . . ?
C27 C28 C29 120.6(2) . . ?
C24 C29 C28 119.34(17) . . ?
C24 C29 C5 118.48(17) . . ?
C28 C29 C5 121.97(18) . . ?
C31 C30 C1 113.02(15) . . ?
C32 C31 C36 118.09(18) . . ?
C32 C31 C30 121.45(18) . . ?
C36 C31 C30 120.44(17) . . ?
C31 C32 C33 120.9(2) . . ?
C34 C33 C32 120.5(2) . . ?
C33 C34 C35 119.0(2) . . ?
C36 C35 C34 119.9(2) . . ?
C35 C36 C31 121.7(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
C5 C1 C2 C3 6.44(18) . . . . ?
C30 C1 C2 C3 -110.84(17) . . . . ?
C5 C1 C2 C6 -174.66(16) . . . . ?
C30 C1 C2 C6 68.1(2) . . . . ?
C6 C2 C3 C17 5.1(3) . . . . ?
C1 C2 C3 C17 -175.95(15) . . . . ?
C6 C2 C3 C4 -178.74(15) . . . . ?
C1 C2 C3 C4 0.20(19) . . . . ?
C2 C3 C4 C5 -7.59(19) . . . . ?
C17 C3 C4 C5 167.89(18) . . . . ?
C2 C3 C4 C18 166.53(18) . . . . ?
C17 C3 C4 C18 -18.0(3) . . . . ?
C18 C4 C5 C29 16.3(3) . . . . ?
C3 C4 C5 C29 -168.59(15) . . . . ?
C18 C4 C5 C1 -163.17(15) . . . . ?
C3 C4 C5 C1 11.95(19) . . . . ?
C2 C1 C5 C4 -11.37(18) . . . . ?
C30 C1 C5 C4 107.52(17) . . . . ?
C2 C1 C5 C29 169.20(16) . . . . ?
C30 C1 C5 C29 -71.9(2) . . . . ?
C3 C2 C6 C7 -178.06(17) . . . . ?
C1 C2 C6 C7 3.2(3) . . . . ?
C3 C2 C6 C11 1.9(2) . . . . ?
C1 C2 C6 C11 -176.87(16) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
C2 C6 C7 C8 179.95(17) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 -176.75(18) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C2 C6 C11 C10 -178.82(16) . . . . ?
C7 C6 C11 C12 176.81(16) . . . . ?
C2 C6 C11 C12 -3.1(2) . . . . ?
C10 C11 C12 C13 -3.7(3) . . . . ?
C6 C11 C12 C13 -179.18(16) . . . . ?
C10 C11 C12 C17 172.88(16) . . . . ?
C6 C11 C12 C17 -2.6(2) . . . . ?
C17 C12 C13 C14 -4.9(3) . . . . ?
C11 C12 C13 C14 171.78(18) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C13 C14 C15 C16 5.2(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C12 -7.6(3) . . . . ?
C15 C16 C17 C3 176.21(16) . . . . ?
C13 C12 C17 C16 9.8(2) . . . . ?
C11 C12 C17 C16 -166.92(16) . . . . ?
C13 C12 C17 C3 -173.85(16) . . . . ?
C11 C12 C17 C3 9.4(2) . . . . ?
C2 C3 C17 C16 165.44(16) . . . . ?
C4 C3 C17 C16 -9.6(3) . . . . ?
C2 C3 C17 C12 -10.7(2) . . . . ?
C4 C3 C17 C12 174.23(17) . . . . ?
C5 C4 C18 C19 156.14(17) . . . . ?
C3 C4 C18 C19 -17.5(3) . . . . ?
C5 C4 C18 C23 -16.0(2) . . . . ?
C3 C4 C18 C23 170.37(17) . . . . ?
C23 C18 C19 C20 -5.2(3) . . . . ?
C4 C18 C19 C20 -177.41(17) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C22 C23 C24 173.12(19) . . . . ?
C19 C18 C23 C22 5.2(3) . . . . ?
C4 C18 C23 C22 177.80(16) . . . . ?
C19 C18 C23 C24 -169.77(16) . . . . ?
C4 C18 C23 C24 2.8(3) . . . . ?
C22 C23 C24 C25 13.9(3) . . . . ?
C18 C23 C24 C25 -171.23(17) . . . . ?
C22 C23 C24 C29 -164.38(18) . . . . ?
C18 C23 C24 C29 10.5(3) . . . . ?
C29 C24 C25 C26 1.7(3) . . . . ?
C23 C24 C25 C26 -176.67(18) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C25 C24 C29 C28 -3.9(3) . . . . ?
C23 C24 C29 C28 174.51(16) . . . . ?
C25 C24 C29 C5 170.94(17) . . . . ?
C23 C24 C29 C5 -10.7(2) . . . . ?
C27 C28 C29 C24 3.4(3) . . . . ?
C27 C28 C29 C5 -171.27(17) . . . . ?
C4 C5 C29 C24 -2.8(2) . . . . ?
C1 C5 C29 C24 176.62(16) . . . . ?
C4 C5 C29 C28 171.93(17) . . . . ?
C1 C5 C29 C28 -8.7(3) . . . . ?
C2 C1 C30 C31 53.0(2) . . . . ?
C5 C1 C30 C31 -59.5(2) . . . . ?
C1 C30 C31 C32 94.9(2) . . . . ?
C1 C30 C31 C36 -83.4(2) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C30 C31 C32 C33 -177.22(19) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C31 2.0(3) . . . . ?
C32 C31 C36 C35 -2.4(3) . . . . ?
C30 C31 C36 C35 176.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048
