# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_i15666
_database_code_depnum_ccdc_archive 'CCDC 1493140'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        CC-MP7
_chemical_formula_moiety         'C57 H51 B N2 S2'
_chemical_formula_sum            'C57 H51 B N2 S2'
_chemical_formula_weight         838.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3650(4)
_cell_length_b                   14.4741(4)
_cell_length_c                   15.2565(4)
_cell_angle_alpha                64.1480(10)
_cell_angle_beta                 71.7040(10)
_cell_angle_gamma                89.4320(10)
_cell_volume                     2307.11(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.64

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             888
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_T_max  0.9705

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_number            110988
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             10191
_reflns_number_gt                8214
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.9837P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_number_reflns         10191
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.95261(3) 0.88228(4) 0.01230(4) 0.03866(13) Uani 1 d . .
S2 S 0.49024(4) 0.86518(5) 0.60477(4) 0.04982(16) Uani 1 d . .
N1 N 0.70377(10) 0.78633(10) 0.13382(10) 0.0240(3) Uani 1 d . .
N2 N 0.22459(11) 0.87603(12) 0.65907(11) 0.0317(3) Uani 1 d . .
B1 B 0.33154(14) 0.54788(13) 0.26986(13) 0.0221(3) Uani 1 d . .
C1 C 0.54271(12) 0.78410(11) 0.27609(11) 0.0212(3) Uani 1 d . .
H1 H 0.5904 0.8325 0.2796 0.025 Uiso 1 calc . .
C2 C 0.58569(12) 0.74881(11) 0.20258(11) 0.0218(3) Uani 1 d . .
C3 C 0.51624(12) 0.68011(11) 0.19435(11) 0.0217(3) Uani 1 d . .
H3 H 0.5447 0.6616 0.1396 0.026 Uiso 1 calc . .
C4 C 0.40519(12) 0.63828(11) 0.26594(11) 0.0205(3) Uani 1 d . .
C5 C 0.36399(12) 0.67336(11) 0.34097(11) 0.0206(3) Uani 1 d . .
H5 H 0.2888 0.6449 0.3909 0.025 Uiso 1 calc . .
C6 C 0.42914(12) 0.74861(11) 0.34523(11) 0.0202(3) Uani 1 d . .
C7 C 0.72287(13) 0.87384(12) 0.03675(11) 0.0240(3) Uani 1 d . .
C8 C 0.63218(13) 0.91413(12) 0.00369(12) 0.0269(3) Uani 1 d . .
H8 H 0.5555 0.8801 0.0452 0.032 Uiso 1 calc . .
C9 C 0.65232(15) 1.00348(13) -0.08915(13) 0.0323(4) Uani 1 d . .
H9 H 0.5893 1.0312 -0.1096 0.039 Uiso 1 calc . .
C10 C 0.76401(16) 1.05253(13) -0.15225(13) 0.0363(4) Uani 1 d . .
H10 H 0.7779 1.1137 -0.2158 0.044 Uiso 1 calc . .
C11 C 0.85434(15) 1.01147(13) -0.12164(13) 0.0349(4) Uani 1 d . .
H11 H 0.9311 1.0435 -0.1655 0.042 Uiso 1 calc . .
C12 C 0.83518(13) 0.92429(13) -0.02801(12) 0.0288(4) Uani 1 d . .
C13 C 0.78354(13) 0.71471(13) 0.14651(12) 0.0272(3) Uani 1 d . .
C14 C 0.90049(14) 0.74903(15) 0.08580(13) 0.0333(4) Uani 1 d . .
C15 C 0.97856(16) 0.67865(18) 0.09200(16) 0.0444(5) Uani 1 d . .
H15 H 1.0565 0.7019 0.0469 0.053 Uiso 1 calc . .
C16 C 0.94408(18) 0.57566(18) 0.16278(18) 0.0495(5) Uani 1 d . .
H16 H 0.9975 0.5277 0.1661 0.059 Uiso 1 calc . .
C17 C 0.83146(18) 0.54266(16) 0.22873(17) 0.0445(5) Uani 1 d . .
H17 H 0.8084 0.4725 0.2806 0.053 Uiso 1 calc . .
C18 C 0.75107(15) 0.61112(14) 0.22022(14) 0.0337(4) Uani 1 d . .
H18 H 0.6732 0.5868 0.2652 0.04 Uiso 1 calc . .
C19 C 0.27803(12) 0.84650(12) 0.58147(12) 0.0239(3) Uani 1 d . .
C20 C 0.21218(13) 0.82009(13) 0.53401(12) 0.0270(3) Uani 1 d . .
H20 H 0.1318 0.8228 0.5547 0.032 Uiso 1 calc . .
C21 C 0.26138(13) 0.79001(12) 0.45749(12) 0.0245(3) Uani 1 d . .
H21 H 0.2139 0.7721 0.4272 0.029 Uiso 1 calc . .
C22 C 0.37872(12) 0.78549(11) 0.42392(11) 0.0203(3) Uani 1 d . .
C23 C 0.44493(12) 0.81318(11) 0.47044(11) 0.0214(3) Uani 1 d . .
H23 H 0.5257 0.8126 0.4478 0.026 Uiso 1 calc . .
C24 C 0.39633(12) 0.84146(12) 0.54853(12) 0.0228(3) Uani 1 d . .
C25 C 0.28123(12) 0.90090(12) 0.71436(12) 0.0231(3) Uani 1 d . .
C26 C 0.21795(13) 0.92822(12) 0.79080(12) 0.0254(3) Uani 1 d . .
H26 H 0.138 0.931 0.8032 0.03 Uiso 1 calc . .
C27 C 0.26939(13) 0.95129(12) 0.84883(12) 0.0266(3) Uani 1 d . .
H27 H 0.2247 0.9696 0.9005 0.032 Uiso 1 calc . .
C28 C 0.38521(14) 0.94775(13) 0.83183(12) 0.0284(3) Uani 1 d . .
H28 H 0.4208 0.963 0.8719 0.034 Uiso 1 calc . .
C29 C 0.44907(13) 0.92174(12) 0.75571(12) 0.0269(3) Uani 1 d . .
H29 H 0.5291 0.9199 0.7433 0.032 Uiso 1 calc . .
C30 C 0.39861(12) 0.89828(12) 0.69726(12) 0.0233(3) Uani 1 d . .
C31 C 0.10377(13) 0.88468(14) 0.68020(13) 0.0289(4) Uani 1 d . .
C32 C 0.02291(14) 0.79812(14) 0.75628(14) 0.0322(4) Uani 1 d . .
C33 C -0.09312(14) 0.80702(15) 0.77128(14) 0.0348(4) Uani 1 d . .
H33 H -0.1499 0.7491 0.8227 0.042 Uiso 1 calc . .
C34 C -0.12774(13) 0.89839(14) 0.71302(14) 0.0329(4) Uani 1 d . .
C35 C -0.04530(13) 0.98287(14) 0.64001(14) 0.0322(4) Uani 1 d . .
H35 H -0.0689 1.0459 0.6009 0.039 Uiso 1 calc . .
C36 C 0.07222(13) 0.97827(14) 0.62195(13) 0.0296(4) Uani 1 d . .
C37 C 0.06003(17) 0.69894(16) 0.81874(16) 0.0437(4) Uani 1 d . .
H37A H 0.1053 0.6714 0.7726 0.066 Uiso 1 calc . .
H37B H -0.0081 0.6482 0.8703 0.066 Uiso 1 calc . .
H37C H 0.1071 0.7124 0.8541 0.066 Uiso 1 calc . .
C38 C -0.25402(14) 0.90391(16) 0.72875(16) 0.0403(4) Uani 1 d . .
H38A H -0.2653 0.9766 0.6955 0.06 Uiso 1 calc . .
H38B H -0.2983 0.8728 0.8032 0.06 Uiso 1 calc . .
H38C H -0.2804 0.8659 0.6978 0.06 Uiso 1 calc . .
C39 C 0.16094(15) 1.07081(15) 0.54223(15) 0.0397(4) Uani 1 d . .
H39A H 0.2158 1.0521 0.4926 0.06 Uiso 1 calc . .
H39B H 0.202 1.0936 0.5765 0.06 Uiso 1 calc . .
H39C H 0.123 1.1273 0.5055 0.06 Uiso 1 calc . .
C40 C 0.26287(13) 0.45954(11) 0.38142(11) 0.0251(3) Uani 1 d . .
C41 C 0.14302(14) 0.43078(13) 0.41298(12) 0.0322(4) Uani 1 d . .
C42 C 0.08259(16) 0.35780(15) 0.51476(13) 0.0409(4) Uani 1 d . .
H42 H 0.0016 0.3405 0.5356 0.049 Uiso 1 calc . .
C43 C 0.13619(17) 0.31010(14) 0.58599(13) 0.0404(4) Uani 1 d . .
C44 C 0.25425(17) 0.33621(13) 0.55471(13) 0.0353(4) Uani 1 d . .
H44 H 0.2927 0.3026 0.6027 0.042 Uiso 1 calc . .
C45 C 0.31798(14) 0.41042(12) 0.45470(12) 0.0284(3) Uani 1 d . .
C46 C 0.07676(16) 0.47694(17) 0.33998(15) 0.0476(5) Uani 1 d . .
H46A H 0.098 0.4517 0.2877 0.071 Uiso 1 calc . .
H46B H 0.0952 0.5528 0.3056 0.071 Uiso 1 calc . .
H46C H -0.006 0.4564 0.3792 0.071 Uiso 1 calc . .
C47 C 0.0682(2) 0.23081(18) 0.69552(15) 0.0629(7) Uani 1 d . .
H47A H 0.0057 0.1904 0.6948 0.094 Uiso 1 calc . .
H47B H 0.0357 0.2664 0.7376 0.094 Uiso 1 calc . .
H47C H 0.1191 0.1842 0.7253 0.094 Uiso 1 calc . .
C48 C 0.44688(15) 0.43322(14) 0.42751(14) 0.0371(4) Uani 1 d . .
H48A H 0.4871 0.4301 0.3626 0.056 Uiso 1 calc . .
H48B H 0.4702 0.3816 0.4833 0.056 Uiso 1 calc . .
H48C H 0.4666 0.5027 0.4191 0.056 Uiso 1 calc . .
C49 C 0.32976(13) 0.54985(11) 0.16681(11) 0.0232(3) Uani 1 d . .
C50 C 0.30856(13) 0.63941(12) 0.08937(11) 0.0251(3) Uani 1 d . .
C51 C 0.30638(14) 0.64036(14) -0.00153(12) 0.0312(4) Uani 1 d . .
H51 H 0.2911 0.7011 -0.0523 0.037 Uiso 1 calc . .
C52 C 0.32591(15) 0.55490(15) -0.01995(14) 0.0355(4) Uani 1 d . .
C53 C 0.34724(15) 0.46736(14) 0.05564(14) 0.0364(4) Uani 1 d . .
H53 H 0.362 0.4086 0.0436 0.044 Uiso 1 calc . .
C54 C 0.34779(14) 0.46227(13) 0.14889(13) 0.0292(3) Uani 1 d . .
C55 C 0.28254(16) 0.73522(13) 0.10345(13) 0.0329(4) Uani 1 d . .
H55A H 0.3541 0.7735 0.0931 0.049 Uiso 1 calc . .
H55B H 0.2285 0.7148 0.1737 0.049 Uiso 1 calc . .
H55C H 0.2482 0.7796 0.0526 0.049 Uiso 1 calc . .
C56 C 0.3216(2) 0.5573(2) -0.11867(16) 0.0539(6) Uani 1 d . .
H56A H 0.3392 0.6293 -0.1733 0.081 Uiso 1 calc . .
H56B H 0.2444 0.5274 -0.1066 0.081 Uiso 1 calc . .
H56C H 0.3784 0.5168 -0.1403 0.081 Uiso 1 calc . .
C57 C 0.36836(19) 0.36232(14) 0.22767(15) 0.0427(5) Uani 1 d . .
H57A H 0.406 0.3212 0.1932 0.064 Uiso 1 calc . .
H57B H 0.2946 0.3228 0.281 0.064 Uiso 1 calc . .
H57C H 0.418 0.3779 0.26 0.064 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S1 C12 1.7530(18) . ?
S1 C14 1.7542(19) . ?
S2 C30 1.7550(15) . ?
S2 C24 1.7586(15) . ?
N1 C7 1.416(2) . ?
N1 C13 1.418(2) . ?
N1 C2 1.4436(18) . ?
N2 C19 1.4019(18) . ?
N2 C25 1.4044(19) . ?
N2 C31 1.4424(18) . ?
B1 C49 1.567(2) . ?
B1 C4 1.570(2) . ?
B1 C40 1.571(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.4001(19) . ?
C1 H1 0.95 . ?
C2 C3 1.391(2) . ?
C3 C4 1.3940(19) . ?
C3 H3 0.95 . ?
C4 C5 1.4011(19) . ?
C5 C6 1.397(2) . ?
C5 H5 0.95 . ?
C6 C22 1.4823(19) . ?
C7 C8 1.392(2) . ?
C7 C12 1.403(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.95 . ?
C9 C10 1.388(2) . ?
C9 H9 0.95 . ?
C10 C11 1.375(3) . ?
C10 H10 0.95 . ?
C11 C12 1.382(2) . ?
C11 H11 0.95 . ?
C13 C18 1.390(2) . ?
C13 C14 1.403(2) . ?
C14 C15 1.390(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.95 . ?
C16 C17 1.376(3) . ?
C16 H16 0.95 . ?
C17 C18 1.391(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.397(2) . ?
C19 C24 1.402(2) . ?
C20 C21 1.384(2) . ?
C20 H20 0.95 . ?
C21 C22 1.390(2) . ?
C21 H21 0.95 . ?
C22 C23 1.398(2) . ?
C23 C24 1.385(2) . ?
C23 H23 0.95 . ?
C25 C30 1.395(2) . ?
C25 C26 1.397(2) . ?
C26 C27 1.384(2) . ?
C26 H26 0.95 . ?
C27 C28 1.378(2) . ?
C27 H27 0.95 . ?
C28 C29 1.383(2) . ?
C28 H28 0.95 . ?
C29 C30 1.385(2) . ?
C29 H29 0.95 . ?
C31 C36 1.391(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.394(2) . ?
C32 C37 1.499(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.95 . ?
C34 C35 1.378(2) . ?
C34 C38 1.510(2) . ?
C35 C36 1.398(2) . ?
C35 H35 0.95 . ?
C36 C39 1.499(2) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.411(2) . ?
C40 C45 1.413(2) . ?
C41 C42 1.394(2) . ?
C41 C46 1.507(3) . ?
C42 C43 1.373(3) . ?
C42 H42 0.95 . ?
C43 C44 1.385(3) . ?
C43 C47 1.510(2) . ?
C44 C45 1.391(2) . ?
C44 H44 0.95 . ?
C45 C48 1.516(2) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C54 1.411(2) . ?
C49 C50 1.413(2) . ?
C50 C51 1.390(2) . ?
C50 C55 1.510(2) . ?
C51 C52 1.386(2) . ?
C51 H51 0.95 . ?
C52 C53 1.384(3) . ?
C52 C56 1.509(2) . ?
C53 C54 1.394(2) . ?
C53 H53 0.95 . ?
C54 C57 1.507(2) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?

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
C12 S1 C14 98.88(8) . . ?
C30 S2 C24 102.36(7) . . ?
C7 N1 C13 120.70(12) . . ?
C7 N1 C2 116.73(12) . . ?
C13 N1 C2 117.61(12) . . ?
C19 N2 C25 124.63(12) . . ?
C19 N2 C31 116.99(12) . . ?
C25 N2 C31 118.35(12) . . ?
C49 B1 C4 120.14(13) . . ?
C49 B1 C40 124.33(13) . . ?
C4 B1 C40 115.54(13) . . ?
C2 C1 C6 120.19(13) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 120.79(13) . . ?
C1 C2 N1 118.33(13) . . ?
C3 C2 N1 120.88(12) . . ?
C2 C3 C4 120.42(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 117.77(13) . . ?
C3 C4 B1 121.82(13) . . ?
C5 C4 B1 120.19(12) . . ?
C6 C5 C4 122.53(13) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 117.96(13) . . ?
C5 C6 C22 119.85(12) . . ?
C1 C6 C22 122.14(13) . . ?
C8 C7 C12 118.02(15) . . ?
C8 C7 N1 121.75(13) . . ?
C12 C7 N1 120.21(15) . . ?
C9 C8 C7 120.85(14) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.36(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.15(16) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.00(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.57(16) . . ?
C11 C12 S1 118.96(12) . . ?
C7 C12 S1 120.35(13) . . ?
C18 C13 C14 117.96(16) . . ?
C18 C13 N1 122.35(14) . . ?
C14 C13 N1 119.65(15) . . ?
C15 C14 C13 120.40(18) . . ?
C15 C14 S1 118.93(14) . . ?
C13 C14 S1 120.29(13) . . ?
C16 C15 C14 120.59(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.42(18) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.64(18) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 N2 119.63(13) . . ?
C20 C19 C24 117.41(13) . . ?
N2 C19 C24 122.96(13) . . ?
C21 C20 C19 121.50(14) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.44(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.10(13) . . ?
C21 C22 C6 120.72(13) . . ?
C23 C22 C6 122.13(13) . . ?
C24 C23 C22 121.99(13) . . ?
C24 C23 H23 119 . . ?
C22 C23 H23 119 . . ?
C23 C24 C19 120.54(13) . . ?
C23 C24 S2 116.09(11) . . ?
C19 C24 S2 123.33(11) . . ?
C30 C25 C26 118.09(13) . . ?
C30 C25 N2 122.75(13) . . ?
C26 C25 N2 119.15(13) . . ?
C27 C26 C25 121.30(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.13(14) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.14(14) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.29(14) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 120.03(13) . . ?
C29 C30 S2 116.06(11) . . ?
C25 C30 S2 123.90(11) . . ?
C36 C31 C32 122.40(14) . . ?
C36 C31 N2 118.74(15) . . ?
C32 C31 N2 118.84(16) . . ?
C33 C32 C31 117.61(16) . . ?
C33 C32 C37 121.45(17) . . ?
C31 C32 C37 120.94(15) . . ?
C34 C33 C32 121.60(17) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.03(15) . . ?
C35 C34 C38 120.86(17) . . ?
C33 C34 C38 120.10(16) . . ?
C34 C35 C36 121.72(17) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 117.61(16) . . ?
C31 C36 C39 121.27(14) . . ?
C35 C36 C39 121.12(16) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 118.05(14) . . ?
C41 C40 B1 120.79(14) . . ?
C45 C40 B1 121.07(14) . . ?
C42 C41 C40 119.70(16) . . ?
C42 C41 C46 118.19(16) . . ?
C40 C41 C46 122.10(14) . . ?
C43 C42 C41 122.21(17) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 118.31(15) . . ?
C42 C43 C47 120.84(19) . . ?
C44 C43 C47 120.85(19) . . ?
C43 C44 C45 121.64(17) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 120.05(15) . . ?
C44 C45 C48 117.79(15) . . ?
C40 C45 C48 122.14(14) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.94(14) . . ?
C54 C49 B1 121.25(14) . . ?
C50 C49 B1 120.80(13) . . ?
C51 C50 C49 120.48(15) . . ?
C51 C50 C55 117.52(15) . . ?
C49 C50 C55 121.95(13) . . ?
C52 C51 C50 121.63(16) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 117.90(15) . . ?
C53 C52 C56 121.44(17) . . ?
C51 C52 C56 120.65(18) . . ?
C52 C53 C54 122.36(16) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 119.65(16) . . ?
C53 C54 C57 118.36(15) . . ?
C49 C54 C57 121.98(15) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_i15669
_database_code_depnum_ccdc_archive 'CCDC 1493142'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        CC-MP8
_chemical_formula_moiety         'C63 H65 B2 N S'
_chemical_formula_sum            'C63 H65 B2 N S'
_chemical_formula_weight         889.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7131(4)
_cell_length_b                   31.5821(11)
_cell_length_c                   13.1493(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.177(2)
_cell_angle_gamma                90
_cell_volume                     5248.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.3

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1904
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_T_max  0.9705

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_number            176328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             11571
_reflns_number_gt                8726
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0592P)²+2.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_number_reflns         11571
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.01291(3) 0.52607(2) 0.83473(4) 0.02685(13) Uani 1 d . .
N1 N 0.19872(11) 0.55786(5) 0.95157(11) 0.0226(3) Uani 1 d . .
B1 B 0.06206(15) 0.32957(6) 0.54827(16) 0.0216(4) Uani 1 d . .
B2 B 0.41789(15) 0.39096(6) 0.45875(16) 0.0211(4) Uani 1 d . .
C1 C 0.22382(13) 0.45815(6) 0.73887(13) 0.0211(4) Uani 1 d . .
C2 C 0.12563(13) 0.47505(6) 0.75564(13) 0.0209(4) Uani 1 d . .
H2 H 0.0637 0.4642 0.7176 0.025 Uiso 1 calc . .
C3 C 0.11562(13) 0.50710(6) 0.82587(13) 0.0198(4) Uani 1 d . .
C4 C 0.00487(14) 0.55719(6) 0.94610(13) 0.0215(4) Uani 1 d . .
C5 C -0.08614(14) 0.56982(6) 0.98759(14) 0.0247(4) Uani 1 d . .
H5 H -0.1529 0.5591 0.9595 0.03 Uiso 1 calc . .
C6 C -0.08116(15) 0.59778(6) 1.06931(15) 0.0284(4) Uani 1 d . .
H6 H -0.1439 0.6065 1.0967 0.034 Uiso 1 calc . .
C7 C 0.01618(15) 0.61271(6) 1.11020(15) 0.0308(4) Uani 1 d . .
H7 H 0.0205 0.6321 1.1658 0.037 Uiso 1 calc . .
C8 C 0.10782(15) 0.59972(6) 1.07086(15) 0.0278(4) Uani 1 d . .
H8 H 0.1742 0.6103 1.1001 0.033 Uiso 1 calc . .
C9 C 0.10424(13) 0.57138(5) 0.98892(14) 0.0212(4) Uani 1 d . .
C10 C 0.20485(13) 0.52402(5) 0.88317(13) 0.0195(4) Uani 1 d . .
C11 C 0.30289(13) 0.50639(6) 0.86878(14) 0.0242(4) Uani 1 d . .
H11 H 0.3647 0.5165 0.9084 0.029 Uiso 1 calc . .
C12 C 0.31192(14) 0.47454(6) 0.79809(14) 0.0245(4) Uani 1 d . .
H12 H 0.38 0.4635 0.7897 0.029 Uiso 1 calc . .
C13 C 0.29705(13) 0.57608(6) 0.99625(14) 0.0213(4) Uani 1 d . .
C14 C 0.34406(14) 0.60764(6) 0.94189(14) 0.0260(4) Uani 1 d . .
C15 C 0.43952(15) 0.62458(6) 0.98490(15) 0.0289(4) Uani 1 d . .
H15 H 0.4737 0.6453 0.9477 0.035 Uiso 1 calc . .
C16 C 0.48661(14) 0.61217(6) 1.08033(15) 0.0274(4) Uani 1 d . .
C17 C 0.43674(14) 0.58092(6) 1.13233(15) 0.0252(4) Uani 1 d . .
H17 H 0.4673 0.5725 1.1983 0.03 Uiso 1 calc . .
C18 C 0.34368(14) 0.56165(6) 1.09074(14) 0.0224(4) Uani 1 d . .
C19 C 0.29420(17) 0.62233(7) 0.83877(16) 0.0391(5) Uani 1 d . .
H19A H 0.3363 0.6455 0.8143 0.059 Uiso 1 calc . .
H19B H 0.2222 0.6323 0.8448 0.059 Uiso 1 calc . .
H19C H 0.2917 0.5987 0.7902 0.059 Uiso 1 calc . .
C20 C 0.58946(15) 0.63165(7) 1.12521(17) 0.0366(5) Uani 1 d . .
H20A H 0.6445 0.6258 1.0803 0.055 Uiso 1 calc . .
H20B H 0.6103 0.6195 1.1929 0.055 Uiso 1 calc . .
H20C H 0.5805 0.6623 1.1316 0.055 Uiso 1 calc . .
C21 C 0.29641(15) 0.52554(6) 1.14500(15) 0.0292(4) Uani 1 d . .
H21A H 0.2214 0.5313 1.1502 0.044 Uiso 1 calc . .
H21B H 0.3338 0.5225 1.2138 0.044 Uiso 1 calc . .
H21C H 0.3032 0.4993 1.1064 0.044 Uiso 1 calc . .
C22 C 0.23221(13) 0.42414(6) 0.66264(13) 0.0208(4) Uani 1 d . .
C23 C 0.15312(13) 0.39340(6) 0.64592(13) 0.0220(4) Uani 1 d . .
H23 H 0.0963 0.3937 0.6872 0.026 Uiso 1 calc . .
C24 C 0.15465(14) 0.36214(6) 0.57042(13) 0.0215(4) Uani 1 d . .
C25 C 0.24023(13) 0.36234(6) 0.51138(13) 0.0216(4) Uani 1 d . .
H25 H 0.241 0.3423 0.4576 0.026 Uiso 1 calc . .
C26 C 0.32452(13) 0.39086(6) 0.52840(13) 0.0208(4) Uani 1 d . .
C27 C 0.31855(13) 0.42142(6) 0.60547(13) 0.0210(4) Uani 1 d . .
H27 H 0.3753 0.4409 0.6192 0.025 Uiso 1 calc . .
C28 C 0.00218(13) 0.31154(5) 0.63765(14) 0.0215(4) Uani 1 d . .
C29 C 0.05728(14) 0.29775(6) 0.73152(14) 0.0229(4) Uani 1 d . .
C30 C 0.00162(15) 0.28250(6) 0.80928(14) 0.0269(4) Uani 1 d . .
H30 H 0.0399 0.2733 0.8714 0.032 Uiso 1 calc . .
C31 C -0.10788(15) 0.28027(7) 0.79903(15) 0.0311(4) Uani 1 d . .
C32 C -0.16172(14) 0.29384(7) 0.70765(15) 0.0300(4) Uani 1 d . .
H32 H -0.2369 0.2931 0.6999 0.036 Uiso 1 calc . .
C33 C -0.10961(14) 0.30844(6) 0.62685(14) 0.0253(4) Uani 1 d . .
C34 C 0.17709(14) 0.29681(6) 0.75076(15) 0.0291(4) Uani 1 d . .
H34A H 0.2068 0.2909 0.6865 0.044 Uiso 1 calc . .
H34B H 0.199 0.2746 0.8007 0.044 Uiso 1 calc . .
H34C H 0.2028 0.3243 0.7775 0.044 Uiso 1 calc . .
C35 C -0.16735(17) 0.26259(9) 0.88311(16) 0.0466(6) Uani 1 d . .
H35A H -0.2313 0.2481 0.8528 0.07 Uiso 1 calc . .
H35B H -0.1871 0.2858 0.9268 0.07 Uiso 1 calc . .
H35C H -0.1221 0.2425 0.9242 0.07 Uiso 1 calc . .
C36 C -0.17729(15) 0.32007(7) 0.52934(15) 0.0329(5) Uani 1 d . .
H36A H -0.1642 0.3496 0.512 0.049 Uiso 1 calc . .
H36B H -0.2521 0.3164 0.539 0.049 Uiso 1 calc . .
H36C H -0.1595 0.3017 0.4737 0.049 Uiso 1 calc . .
C37 C 0.03582(14) 0.31637(6) 0.43305(14) 0.0271(4) Uani 1 d . .
C38 C 0.05090(15) 0.27447(7) 0.40310(16) 0.0342(5) Uani 1 d . .
C39 C 0.0333(6) 0.2679(3) 0.2892(5) 0.0448(8) Uani 0.493(7) d A 1
H39 H 0.039 0.2401 0.2626 0.054 Uiso 0.493(7) calc A 1
C40 C 0.0086(6) 0.3015(2) 0.2211(5) 0.0448(8) Uani 0.493(7) d A 1
C41 C -0.0077(6) 0.3408(3) 0.2594(6) 0.0448(8) Uani 0.493(7) d A 1
H41 H -0.0278 0.3637 0.2145 0.054 Uiso 0.493(7) calc A 1
C44 C -0.0016(4) 0.2934(3) 0.1066(4) 0.0448(8) Uani 0.493(7) d A 1
H44A H -0.0712 0.281 0.085 0.067 Uiso 0.493(7) calc A 1
H44B H 0.0539 0.2737 0.0907 0.067 Uiso 0.493(7) calc A 1
H44C H 0.0057 0.3201 0.0704 0.067 Uiso 0.493(7) calc A 1
C39' C 0.0411(6) 0.2600(3) 0.3089(5) 0.0448(8) Uani 0.507(7) d A 2
H39' H 0.0552 0.2311 0.2966 0.054 Uiso 0.507(7) calc A 2
C40' C 0.0105(5) 0.2864(2) 0.2280(6) 0.0448(8) Uani 0.507(7) d A 2
C41' C -0.0076(6) 0.3287(3) 0.2494(5) 0.0448(8) Uani 0.507(7) d A 2
H41' H -0.0283 0.3473 0.194 0.054 Uiso 0.507(7) calc A 2
C44' C -0.0052(4) 0.2702(2) 0.1184(4) 0.0448(8) Uani 0.507(7) d A 2
H44A H -0.0544 0.2462 0.1141 0.067 Uiso 0.507(7) calc A 2
H44B H 0.063 0.261 0.0977 0.067 Uiso 0.507(7) calc A 2
H44C H -0.0343 0.2928 0.0729 0.067 Uiso 0.507(7) calc A 2
C42 C 0.00433(16) 0.34674(8) 0.35727(16) 0.0392(5) Uani 1 d . .
C43 C 0.08337(19) 0.24077(7) 0.48082(19) 0.0439(6) Uani 1 d . .
H43A H 0.0915 0.2137 0.4459 0.066 Uiso 1 calc . .
H43B H 0.029 0.2379 0.5279 0.066 Uiso 1 calc . .
H43C H 0.1508 0.2486 0.5194 0.066 Uiso 1 calc . .
C45 C -0.02357(19) 0.39136(8) 0.3839(2) 0.0510(6) Uani 1 d . .
H45A H -0.0164 0.4099 0.3253 0.076 Uiso 1 calc . .
H45B H 0.0242 0.401 0.4428 0.076 Uiso 1 calc . .
H45C H -0.0967 0.3922 0.4009 0.076 Uiso 1 calc . .
C46 C 0.39350(13) 0.37222(6) 0.34745(13) 0.0219(4) Uani 1 d . .
C47 C 0.30253(14) 0.38474(6) 0.28350(14) 0.0251(4) Uani 1 d . .
C48 C 0.27212(15) 0.36307(7) 0.19309(15) 0.0299(4) Uani 1 d . .
H48 H 0.2101 0.3718 0.1518 0.036 Uiso 1 calc . .
C49 C 0.32922(15) 0.32911(6) 0.16120(14) 0.0287(4) Uani 1 d . .
C50 C 0.42327(15) 0.31878(6) 0.22011(14) 0.0270(4) Uani 1 d . .
H50 H 0.4661 0.2968 0.1974 0.032 Uiso 1 calc . .
C51 C 0.45650(14) 0.33954(6) 0.31113(14) 0.0233(4) Uani 1 d . .
C52 C 0.23883(16) 0.42333(7) 0.30641(17) 0.0350(5) Uani 1 d . .
H52A H 0.2454 0.4449 0.254 0.052 Uiso 1 calc . .
H52B H 0.2655 0.4346 0.3737 0.052 Uiso 1 calc . .
H52C H 0.1643 0.4154 0.3064 0.052 Uiso 1 calc . .
C53 C 0.29026(19) 0.30394(8) 0.06709(16) 0.0421(5) Uani 1 d . .
H53A H 0.2423 0.3215 0.0214 0.063 Uiso 1 calc . .
H53B H 0.2525 0.2788 0.0872 0.063 Uiso 1 calc . .
H53C H 0.3507 0.2953 0.0316 0.063 Uiso 1 calc . .
C54 C 0.55910(15) 0.32555(6) 0.37060(15) 0.0291(4) Uani 1 d . .
H54A H 0.5954 0.3055 0.3294 0.044 Uiso 1 calc . .
H54B H 0.544 0.3118 0.4342 0.044 Uiso 1 calc . .
H54C H 0.6044 0.3503 0.3868 0.044 Uiso 1 calc . .
C55 C 0.52927(14) 0.40914(6) 0.50181(14) 0.0233(4) Uani 1 d . .
C56 C 0.57415(15) 0.44320(6) 0.45165(15) 0.0290(4) Uani 1 d . .
C57 C 0.67451(16) 0.45816(7) 0.48776(17) 0.0359(5) Uani 1 d . .
H57 H 0.7038 0.481 0.4532 0.043 Uiso 1 calc . .
C58 C 0.73244(15) 0.44071(7) 0.57220(17) 0.0364(5) Uani 1 d . .
C59 C 0.68814(15) 0.40766(7) 0.62205(16) 0.0333(5) Uani 1 d . .
H59 H 0.727 0.3956 0.6807 0.04 Uiso 1 calc . .
C60 C 0.58819(14) 0.39154(6) 0.58881(14) 0.0260(4) Uani 1 d . .
C61 C 0.51397(18) 0.46461(7) 0.36053(18) 0.0401(5) Uani 1 d . .
H61A H 0.5616 0.4836 0.3283 0.06 Uiso 1 calc . .
H61B H 0.4553 0.481 0.3831 0.06 Uiso 1 calc . .
H61C H 0.486 0.4431 0.311 0.06 Uiso 1 calc . .
C62 C 0.84216(17) 0.45695(9) 0.6092(2) 0.0522(7) Uani 1 d . .
H62A H 0.882 0.4617 0.5504 0.078 Uiso 1 calc . .
H62B H 0.8792 0.436 0.655 0.078 Uiso 1 calc . .
H62C H 0.8363 0.4837 0.6461 0.078 Uiso 1 calc . .
C63 C 0.54985(15) 0.35342(7) 0.64320(15) 0.0315(4) Uani 1 d . .
H63A H 0.4731 0.3553 0.6446 0.047 Uiso 1 calc . .
H63B H 0.5846 0.3525 0.7134 0.047 Uiso 1 calc . .
H63C H 0.5669 0.3276 0.6069 0.047 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S1 C3 1.7559(17) . ?
S1 C4 1.7581(18) . ?
N1 C10 1.404(2) . ?
N1 C9 1.412(2) . ?
N1 C13 1.443(2) . ?
B1 C24 1.567(3) . ?
B1 C37 1.572(3) . ?
B1 C28 1.574(3) . ?
B2 C26 1.575(3) . ?
B2 C55 1.576(3) . ?
B2 C46 1.578(3) . ?
C1 C12 1.393(2) . ?
C1 C2 1.397(2) . ?
C1 C22 1.481(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.95 . ?
C3 C10 1.399(2) . ?
C4 C5 1.390(2) . ?
C4 C9 1.400(2) . ?
C5 C6 1.387(3) . ?
C5 H5 0.95 . ?
C6 C7 1.378(3) . ?
C6 H6 0.95 . ?
C7 C8 1.387(3) . ?
C7 H7 0.95 . ?
C8 C9 1.398(3) . ?
C8 H8 0.95 . ?
C10 C11 1.396(2) . ?
C11 C12 1.383(2) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.394(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.507(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.95 . ?
C16 C17 1.392(3) . ?
C16 C20 1.507(3) . ?
C17 C18 1.389(2) . ?
C17 H17 0.95 . ?
C18 C21 1.504(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.398(2) . ?
C22 C27 1.398(2) . ?
C23 C24 1.402(2) . ?
C23 H23 0.95 . ?
C24 C25 1.403(2) . ?
C25 C26 1.399(2) . ?
C25 H25 0.95 . ?
C26 C27 1.407(2) . ?
C27 H27 0.95 . ?
C28 C33 1.416(2) . ?
C28 C29 1.421(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.517(2) . ?
C30 C31 1.386(3) . ?
C30 H30 0.95 . ?
C31 C32 1.385(3) . ?
C31 C35 1.512(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.95 . ?
C33 C36 1.511(3) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.400(3) . ?
C37 C42 1.410(3) . ?
C38 C39' 1.313(7) . ?
C38 C43 1.502(3) . ?
C38 C39 1.504(7) . ?
C39 C40 1.405(9) . ?
C39 H39 0.95 . ?
C40 C41 1.363(8) . ?
C40 C44 1.518(8) . ?
C41 C42 1.293(7) . ?
C41 H41 0.95 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C39' C40' 1.375(8) . ?
C39' H39' 0.95 . ?
C40' C41' 1.389(8) . ?
C40' C44' 1.522(7) . ?
C41' C42 1.521(7) . ?
C41' H41' 0.95 . ?
C44' H44A 0.98 . ?
C44' H44B 0.98 . ?
C44' H44C 0.98 . ?
C42 C45 1.504(3) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.411(2) . ?
C46 C51 1.420(2) . ?
C47 C48 1.390(3) . ?
C47 C52 1.511(3) . ?
C48 C49 1.385(3) . ?
C48 H48 0.95 . ?
C49 C50 1.392(3) . ?
C49 C53 1.509(3) . ?
C50 C51 1.390(3) . ?
C50 H50 0.95 . ?
C51 C54 1.513(2) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 C60 1.412(3) . ?
C55 C56 1.414(3) . ?
C56 C57 1.395(3) . ?
C56 C61 1.510(3) . ?
C57 C58 1.380(3) . ?
C57 H57 0.95 . ?
C58 C59 1.384(3) . ?
C58 C62 1.517(3) . ?
C59 C60 1.395(3) . ?
C59 H59 0.95 . ?
C60 C63 1.508(3) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?

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
C3 S1 C4 102.05(8) . . ?
C10 N1 C9 124.11(14) . . ?
C10 N1 C13 117.32(14) . . ?
C9 N1 C13 118.05(14) . . ?
C24 B1 C37 115.50(15) . . ?
C24 B1 C28 120.85(16) . . ?
C37 B1 C28 123.64(16) . . ?
C26 B2 C55 119.74(16) . . ?
C26 B2 C46 116.95(15) . . ?
C55 B2 C46 123.31(15) . . ?
C12 C1 C2 116.63(16) . . ?
C12 C1 C22 122.40(15) . . ?
C2 C1 C22 120.97(15) . . ?
C3 C2 C1 122.15(16) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C10 120.73(15) . . ?
C2 C3 S1 116.51(13) . . ?
C10 C3 S1 122.72(13) . . ?
C5 C4 C9 120.24(17) . . ?
C5 C4 S1 116.72(14) . . ?
C9 C4 S1 122.92(13) . . ?
C6 C5 C4 121.09(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 118.96(17) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 120.56(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.20(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.90(16) . . ?
C8 C9 N1 120.23(16) . . ?
C4 C9 N1 121.87(16) . . ?
C11 C10 C3 117.31(16) . . ?
C11 C10 N1 120.13(15) . . ?
C3 C10 N1 122.55(15) . . ?
C12 C11 C10 121.39(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C1 121.75(16) . . ?
C11 C12 H12 119.1 . . ?
C1 C12 H12 119.1 . . ?
C18 C13 C14 121.63(16) . . ?
C18 C13 N1 119.95(16) . . ?
C14 C13 N1 118.41(16) . . ?
C15 C14 C13 117.98(17) . . ?
C15 C14 C19 120.80(17) . . ?
C13 C14 C19 121.21(17) . . ?
C16 C15 C14 122.16(18) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.01(17) . . ?
C15 C16 C20 120.71(18) . . ?
C17 C16 C20 121.27(18) . . ?
C18 C17 C16 122.06(18) . . ?
C18 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
C17 C18 C13 118.05(17) . . ?
C17 C18 C21 120.80(17) . . ?
C13 C18 C21 121.14(16) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.75(16) . . ?
C23 C22 C1 120.48(15) . . ?
C27 C22 C1 121.77(16) . . ?
C22 C23 C24 122.41(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 117.36(16) . . ?
C23 C24 B1 121.78(15) . . ?
C25 C24 B1 120.79(16) . . ?
C26 C25 C24 122.71(16) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.19(15) . . ?
C25 C26 B2 121.34(16) . . ?
C27 C26 B2 121.31(15) . . ?
C22 C27 C26 122.39(16) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C33 C28 C29 117.49(16) . . ?
C33 C28 B1 120.72(16) . . ?
C29 C28 B1 121.79(15) . . ?
C30 C29 C28 120.18(16) . . ?
C30 C29 C34 116.86(17) . . ?
C28 C29 C34 122.90(16) . . ?
C31 C30 C29 122.10(18) . . ?
C31 C30 H30 119 . . ?
C29 C30 H30 119 . . ?
C32 C31 C30 117.78(17) . . ?
C32 C31 C35 120.62(18) . . ?
C30 C31 C35 121.59(19) . . ?
C31 C32 C33 122.27(17) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C28 120.13(17) . . ?
C32 C33 C36 117.04(16) . . ?
C28 C33 C36 122.82(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.78(19) . . ?
C38 C37 B1 120.04(18) . . ?
C42 C37 B1 121.03(18) . . ?
C39' C38 C37 126.3(5) . . ?
C39' C38 C43 112.8(5) . . ?
C37 C38 C43 120.95(18) . . ?
C37 C38 C39 113.6(4) . . ?
C43 C38 C39 125.4(4) . . ?
C40 C39 C38 122.0(7) . . ?
C40 C39 H39 119 . . ?
C38 C39 H39 119 . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 C44 121.4(5) . . ?
C39 C40 C44 119.5(6) . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C39' C40' 120.7(8) . . ?
C38 C39' H39' 119.7 . . ?
C40' C39' H39' 119.7 . . ?
C39' C40' C41' 117.7(6) . . ?
C39' C40' C44' 121.7(5) . . ?
C41' C40' C44' 120.6(6) . . ?
C40' C41' C42 123.1(6) . . ?
C40' C41' H41' 118.4 . . ?
C42 C41' H41' 118.4 . . ?
C40' C44' H44A 109.5 . . ?
C40' C44' H44B 109.5 . . ?
H44A C44' H44B 109.5 . . ?
C40' C44' H44C 109.5 . . ?
H44A C44' H44C 109.5 . . ?
H44B C44' H44C 109.5 . . ?
C41 C42 C37 126.8(5) . . ?
C41 C42 C45 111.2(4) . . ?
C37 C42 C45 122.0(2) . . ?
C37 C42 C41' 113.4(4) . . ?
C45 C42 C41' 124.4(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.32(17) . . ?
C47 C46 B2 120.93(16) . . ?
C51 C46 B2 121.51(15) . . ?
C48 C47 C46 120.41(17) . . ?
C48 C47 C52 117.51(17) . . ?
C46 C47 C52 121.97(17) . . ?
C49 C48 C47 122.25(18) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 117.39(18) . . ?
C48 C49 C53 121.32(18) . . ?
C50 C49 C53 121.29(19) . . ?
C51 C50 C49 122.14(18) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C46 120.15(17) . . ?
C50 C51 C54 118.20(16) . . ?
C46 C51 C54 121.64(16) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.16(17) . . ?
C60 C55 B2 121.70(16) . . ?
C56 C55 B2 120.11(17) . . ?
C57 C56 C55 119.95(19) . . ?
C57 C56 C61 119.01(18) . . ?
C55 C56 C61 121.02(17) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C59 118.25(18) . . ?
C57 C58 C62 121.1(2) . . ?
C59 C58 C62 120.7(2) . . ?
C58 C59 C60 122.0(2) . . ?
C58 C59 H59 119 . . ?
C60 C59 H59 119 . . ?
C59 C60 C55 119.74(18) . . ?
C59 C60 C63 118.23(18) . . ?
C55 C60 C63 121.88(17) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_i15672
_database_code_depnum_ccdc_archive 'CCDC 1493161'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        CC-MP4
_chemical_formula_moiety         'C117 H109 B2 N4 S4'
_chemical_formula_sum            'C117 H109 B2 N4 S4'
_chemical_formula_weight         1720.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4398(3)
_cell_length_b                   13.9346(4)
_cell_length_c                   41.3013(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.627(2)
_cell_angle_gamma                90
_cell_volume                     4833.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.79

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1826
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_T_max  0.9705

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_number            224401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         0.991
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             10636
_reflns_number_gt                8738
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1003P)²+8.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_number_reflns         10636
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.2022
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58744(8) 0.20011(4) 0.73476(2) 0.02435(18) Uani 1 d . .
N1 N 0.8097(2) 0.36621(15) 0.71923(5) 0.0194(4) Uani 1 d . .
B1 B 0.4949(3) 0.4070(2) 0.83716(7) 0.0195(5) Uani 1 d . .
C1 C 0.7374(3) 0.37454(17) 0.74813(6) 0.0173(5) Uani 1 d . .
C2 C 0.7714(3) 0.45287(18) 0.76894(6) 0.0213(5) Uani 1 d . .
H2 H 0.8476 0.4991 0.7637 0.026 Uiso 1 calc . .
C3 C 0.6957(3) 0.46380(18) 0.79691(6) 0.0211(5) Uani 1 d . .
H3 H 0.7182 0.519 0.8101 0.025 Uiso 1 calc . .
C4 C 0.5866(3) 0.39586(17) 0.80645(6) 0.0184(5) Uani 1 d . .
C5 C 0.5576(3) 0.31635(16) 0.78603(6) 0.0178(5) Uani 1 d . .
H5 H 0.4869 0.2679 0.792 0.021 Uiso 1 calc . .
C6 C 0.6287(3) 0.30595(16) 0.75735(6) 0.0172(5) Uani 1 d . .
C7 C 0.6371(3) 0.23622(17) 0.69613(6) 0.0190(5) Uani 1 d . .
C8 C 0.5730(3) 0.18348(17) 0.66953(6) 0.0213(5) Uani 1 d . .
H8 H 0.4962 0.1352 0.6725 0.026 Uiso 1 calc . .
C9 C 0.6190(3) 0.19991(18) 0.63842(6) 0.0229(5) Uani 1 d . .
C10 C 0.7325(3) 0.27082(19) 0.63517(6) 0.0249(5) Uani 1 d . .
H10 H 0.7684 0.2822 0.6144 0.03 Uiso 1 calc . .
C11 C 0.7942(3) 0.32512(19) 0.66155(6) 0.0240(5) Uani 1 d . .
H11 H 0.8701 0.3738 0.6584 0.029 Uiso 1 calc . .
C12 C 0.7471(3) 0.30976(17) 0.69263(6) 0.0186(5) Uani 1 d . .
C13 C 0.5477(3) 0.1430(2) 0.61027(6) 0.0272(6) Uani 1 d . .
C14 C 0.5319(4) 0.1821(2) 0.57925(7) 0.0339(7) Uani 1 d . .
H14 H 0.5694 0.2452 0.5759 0.041 Uiso 1 calc . .
C15 C 0.4614(4) 0.1294(2) 0.55302(7) 0.0404(8) Uani 1 d . .
C16 C 0.4063(4) 0.0377(2) 0.55719(7) 0.0408(8) Uani 1 d . .
H16 H 0.358 0.0025 0.5392 0.049 Uiso 1 calc . .
C17 C 0.4222(4) -0.0023(2) 0.58796(7) 0.0386(7) Uani 1 d . .
H17 H 0.3845 -0.0655 0.5912 0.046 Uiso 1 calc . .
C18 C 0.4930(4) 0.0495(2) 0.61412(7) 0.0319(6) Uani 1 d . .
H18 H 0.5045 0.0209 0.6351 0.038 Uiso 1 calc . .
S2 S 0.3646(3) 0.23140(11) 0.45162(3) 0.0683(5) Uani 0.7043(17) d A 1
N2 N 0.4376(7) 0.1707(3) 0.52131(9) 0.0546(10) Uani 0.7043(17) d A 1
C20 C 0.5666(8) 0.1728(4) 0.50448(13) 0.0493(4) Uani 0.7043(17) d A 1
C21 C 0.7171(9) 0.1403(4) 0.51731(14) 0.0493(4) Uani 0.7043(17) d A 1
H21 H 0.73 0.1165 0.539 0.059 Uiso 0.7043(17) calc A 1
C22 C 0.8464(8) 0.1417(4) 0.49955(12) 0.0493(4) Uani 0.7043(17) d A 1
H22 H 0.947 0.1179 0.5084 0.059 Uiso 0.7043(17) calc A 1
C23 C 0.8245(9) 0.1809(4) 0.46650(13) 0.0493(4) Uani 0.7043(17) d A 1
H23 H 0.9114 0.1843 0.4536 0.059 Uiso 0.7043(17) calc A 1
C24 C 0.6835(8) 0.2113(4) 0.45513(12) 0.0493(4) Uani 0.7043(17) d A 1
H24 H 0.6717 0.2384 0.4339 0.059 Uiso 0.7043(17) calc A 1
C25 C 0.5511(8) 0.2066(4) 0.47200(11) 0.0493(4) Uani 0.7043(17) d A 1
C26 C 0.2672(8) 0.2737(4) 0.48455(11) 0.0493(4) Uani 0.7043(17) d A 1
C27 C 0.1435(7) 0.3380(4) 0.47786(12) 0.0493(4) Uani 0.7043(17) d A 1
H27 H 0.1219 0.3637 0.4566 0.059 Uiso 0.7043(17) calc A 1
C28 C 0.0468(8) 0.3663(4) 0.50350(12) 0.0493(4) Uani 0.7043(17) d A 1
H28 H -0.0397 0.4096 0.4992 0.059 Uiso 0.7043(17) calc A 1
C29 C 0.0835(8) 0.3287(4) 0.53414(12) 0.0493(4) Uani 0.7043(17) d A 1
H29 H 0.0208 0.3455 0.5512 0.059 Uiso 0.7043(17) calc A 1
C30 C 0.2126(8) 0.2661(4) 0.54043(12) 0.0493(4) Uani 0.7043(17) d A 1
H30 H 0.2382 0.2428 0.5619 0.059 Uiso 0.7043(17) calc A 1
C31 C 0.3050(8) 0.2367(4) 0.51573(13) 0.0493(4) Uani 0.7043(17) d A 1
S2' S 0.4998(7) 0.2493(3) 0.44815(7) 0.0683(5) Uani 0.2957(17) d A 2
N2' N 0.4631 0.171 0.5208 0.0546(10) Uani 0.297 d A 2
C20' C 0.639(2) 0.1654(10) 0.5049(3) 0.0493(4) Uani 0.2957(17) d A 2
C21' C 0.7629(19) 0.1155(10) 0.5213(3) 0.0493(4) Uani 0.2957(17) d A 2
H21' H 0.7496 0.087 0.5417 0.059 Uiso 0.2957(17) calc A 2
C22' C 0.9074(19) 0.1068(9) 0.5080(3) 0.0493(4) Uani 0.2957(17) d A 2
H22' H 0.9956 0.0739 0.5189 0.059 Uiso 0.2957(17) calc A 2
C23' C 0.9155(19) 0.1505(9) 0.4765(3) 0.0493(4) Uani 0.2957(17) d A 2
H23' H 1.0132 0.1467 0.4669 0.059 Uiso 0.2957(17) calc A 2
C24' C 0.784(2) 0.1996(10) 0.4587(3) 0.0493(4) Uani 0.2957(17) d A 2
H24' H 0.7886 0.2279 0.4379 0.059 Uiso 0.2957(17) calc A 2
C25' C 0.659(2) 0.2010(9) 0.4741(3) 0.0493(4) Uani 0.2957(17) d A 2
C26' C 0.3753(18) 0.2854(9) 0.4779(3) 0.0493(4) Uani 0.2957(17) d A 2
C27' C 0.2625(17) 0.3583(9) 0.4701(3) 0.0493(4) Uani 0.2957(17) d A 2
H27' H 0.2752 0.4018 0.4528 0.059 Uiso 0.2957(17) calc A 2
C28' C 0.1138(19) 0.3663(9) 0.4906(3) 0.0493(4) Uani 0.2957(17) d A 2
H28' H 0.0126 0.389 0.4817 0.059 Uiso 0.2957(17) calc A 2
C29' C 0.1443(18) 0.3378(9) 0.5221(3) 0.0493(4) Uani 0.2957(17) d A 2
H29' H 0.0849 0.3627 0.5386 0.059 Uiso 0.2957(17) calc A 2
C30' C 0.2665(19) 0.2704(9) 0.5295(3) 0.0493(4) Uani 0.2957(17) d A 2
H30' H 0.2738 0.2414 0.5504 0.059 Uiso 0.2957(17) calc A 2
C31' C 0.3765(19) 0.2431(9) 0.5086(3) 0.0493(4) Uani 0.2957(17) d A 2
C32 C 0.9580(3) 0.41542(17) 0.71595(6) 0.0184(5) Uani 1 d . .
C33 C 1.0982(3) 0.36619(19) 0.72665(6) 0.0229(5) Uani 1 d . .
C34 C 1.2418(3) 0.4076(2) 0.72089(6) 0.0275(6) Uani 1 d . .
H34 H 1.3379 0.3747 0.7277 0.033 Uiso 1 calc . .
C35 C 1.2495(3) 0.4961(2) 0.70548(6) 0.0265(6) Uani 1 d . .
C36 C 1.1084(3) 0.54433(19) 0.69588(6) 0.0231(5) Uani 1 d . .
H36 H 1.1126 0.6052 0.6856 0.028 Uiso 1 calc . .
C37 C 0.9608(3) 0.50519(18) 0.70100(6) 0.0195(5) Uani 1 d . .
C38 C 1.0902(4) 0.2706(2) 0.74344(7) 0.0317(6) Uani 1 d . .
H38A H 1.0313 0.2249 0.7288 0.048 Uiso 1 calc . .
H38B H 1.0358 0.2782 0.7632 0.048 Uiso 1 calc . .
H38C H 1.1983 0.2466 0.7493 0.048 Uiso 1 calc . .
C39 C 1.4075(3) 0.5384(3) 0.69905(8) 0.0398(7) Uani 1 d . .
H39A H 1.4575 0.4976 0.6836 0.06 Uiso 1 calc . .
H39B H 1.4768 0.5422 0.7195 0.06 Uiso 1 calc . .
H39C H 1.3911 0.6028 0.6899 0.06 Uiso 1 calc . .
C40 C 0.8097(3) 0.55827(19) 0.68992(6) 0.0244(5) Uani 1 d . .
H40A H 0.8359 0.6178 0.679 0.037 Uiso 1 calc . .
H40B H 0.7526 0.5737 0.7088 0.037 Uiso 1 calc . .
H40C H 0.7423 0.5179 0.6748 0.037 Uiso 1 calc . .
C41 C 0.4492(3) 0.31204(17) 0.85510(6) 0.0221(5) Uani 1 d . .
C42 C 0.2897(3) 0.28577(19) 0.85727(6) 0.0281(6) Uani 1 d . .
C43 C 0.2548(4) 0.2018(2) 0.87358(7) 0.0369(7) Uani 1 d . .
H43 H 0.1465 0.1846 0.8747 0.044 Uiso 1 calc . .
C44 C 0.3737(5) 0.1424(2) 0.88816(7) 0.0421(8) Uani 1 d . .
C45 C 0.5298(4) 0.1676(2) 0.88540(7) 0.0379(7) Uani 1 d . .
H45 H 0.6125 0.1275 0.895 0.046 Uiso 1 calc . .
C46 C 0.5703(4) 0.25035(19) 0.86897(6) 0.0278(6) Uani 1 d . .
C47 C 0.1546(4) 0.3448(2) 0.84083(8) 0.0382(7) Uani 1 d . .
H47A H 0.14 0.3289 0.8176 0.057 Uiso 1 calc . .
H47B H 0.1798 0.4132 0.8435 0.057 Uiso 1 calc . .
H47C H 0.0565 0.3306 0.8508 0.057 Uiso 1 calc . .
C48 C 0.3331(7) 0.0533(3) 0.90652(10) 0.0668(13) Uani 1 d . .
H48A H 0.2521 0.0162 0.8933 0.1 Uiso 1 calc . .
H48B H 0.2917 0.0719 0.927 0.1 Uiso 1 calc . .
H48C H 0.429 0.0141 0.9112 0.1 Uiso 1 calc . .
C49 C 0.7445(4) 0.2726(2) 0.86702(7) 0.0364(7) Uani 1 d . .
H49A H 0.7666 0.274 0.8442 0.055 Uiso 1 calc . .
H49B H 0.8099 0.223 0.8786 0.055 Uiso 1 calc . .
H49C H 0.7698 0.3353 0.877 0.055 Uiso 1 calc . .
C50 C 0.4472(3) 0.51081(18) 0.84798(6) 0.0217(5) Uani 1 d . .
C51 C 0.3665(3) 0.57333(18) 0.82474(6) 0.0253(5) Uani 1 d . .
C52 C 0.3278(3) 0.66606(19) 0.83354(7) 0.0288(6) Uani 1 d . .
H52 H 0.2738 0.7069 0.8177 0.035 Uiso 1 calc . .
C53 C 0.3659(3) 0.70067(19) 0.86480(7) 0.0310(6) Uani 1 d . .
C54 C 0.4425(3) 0.6397(2) 0.88759(7) 0.0308(6) Uani 1 d . .
H54 H 0.4691 0.6626 0.9091 0.037 Uiso 1 calc . .
C55 C 0.4824(3) 0.54528(19) 0.88002(6) 0.0253(5) Uani 1 d . .
C56 C 0.3125(4) 0.5414(2) 0.79039(7) 0.0303(6) Uani 1 d . .
H56A H 0.2249 0.5824 0.7813 0.045 Uiso 1 calc . .
H56B H 0.2761 0.4746 0.7907 0.045 Uiso 1 calc . .
H56C H 0.4016 0.5464 0.7769 0.045 Uiso 1 calc . .
C57 C 0.3214(4) 0.8021(2) 0.87309(9) 0.0426(8) Uani 1 d . .
H57A H 0.3287 0.8435 0.8541 0.064 Uiso 1 calc . .
H57B H 0.3945 0.8255 0.8913 0.064 Uiso 1 calc . .
H57C H 0.2122 0.8031 0.8793 0.064 Uiso 1 calc . .
C58 C 0.5672(4) 0.4842(2) 0.90659(7) 0.0333(6) Uani 1 d . .
H58A H 0.5302 0.4177 0.9041 0.05 Uiso 1 calc . .
H58B H 0.5442 0.5087 0.9279 0.05 Uiso 1 calc . .
H58C H 0.6822 0.4866 0.905 0.05 Uiso 1 calc . .
C60 C 0.5110(11) 0.4986(5) 0.4823(2) 0.061(2) Uani 0.5 d . .
H1A H 0.6143 0.5293 0.4793 0.073 Uiso 0.5 calc . .
H1B H 0.5192 0.4304 0.4759 0.073 Uiso 0.5 calc . .
C61 C 0.3914(12) 0.5431(6) 0.4601(2) 0.066(2) Uani 0.5 d . .
H61A H 0.3912 0.6126 0.465 0.079 Uiso 0.5 calc . .
H61B H 0.2865 0.5173 0.4646 0.079 Uiso 0.5 calc . .
C62 C 0.4061(15) 0.5315(7) 0.4254(3) 0.105(5) Uani 0.5 d . .
H62A H 0.3092 0.5551 0.4129 0.157 Uiso 0.5 calc . .
H62B H 0.421 0.4634 0.4205 0.157 Uiso 0.5 calc . .
H62C H 0.498 0.5682 0.4194 0.157 Uiso 0.5 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S1 C6 1.762(2) . ?
S1 C7 1.762(2) . ?
N1 C1 1.398(3) . ?
N1 C12 1.411(3) . ?
N1 C32 1.445(3) . ?
B1 C4 1.557(3) . ?
B1 C50 1.578(4) . ?
B1 C41 1.582(4) . ?
C1 C2 1.401(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.95 . ?
C3 C4 1.404(3) . ?
C3 H3 0.95 . ?
C4 C5 1.399(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.95 . ?
C7 C8 1.387(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.397(3) . ?
C8 H8 0.95 . ?
C9 C10 1.392(4) . ?
C9 C13 1.485(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.95 . ?
C11 C12 1.397(3) . ?
C11 H11 0.95 . ?
C13 C14 1.387(4) . ?
C13 C18 1.396(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.95 . ?
C15 C16 1.376(5) . ?
C15 N2 1.426(5) . ?
C15 N2' 1.453(3) . ?
C16 C17 1.382(4) . ?
C16 H16 0.95 . ?
C17 C18 1.386(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
S2 C25 1.745(7) . ?
S2 C26 1.759(6) . ?
N2 C20 1.349(8) . ?
N2 C31 1.449(8) . ?
C20 C21 1.403(9) . ?
C20 C25 1.415(7) . ?
C21 C22 1.374(9) . ?
C21 H21 0.95 . ?
C22 C23 1.465(7) . ?
C22 H22 0.95 . ?
C23 C24 1.306(9) . ?
C23 H23 0.95 . ?
C24 C25 1.376(9) . ?
C24 H24 0.95 . ?
C26 C27 1.383(8) . ?
C26 C31 1.395(7) . ?
C27 C28 1.453(8) . ?
C27 H27 0.95 . ?
C28 C29 1.376(7) . ?
C28 H28 0.95 . ?
C29 C30 1.400(8) . ?
C29 H29 0.95 . ?
C30 C31 1.405(8) . ?
C30 H30 0.95 . ?
S2' C26' 1.767(14) . ?
S2' C25' 1.770(15) . ?
N2' C31' 1.313(14) . ?
N2' C20' 1.686(16) . ?
C20' C21' 1.38(2) . ?
C20' C25' 1.389(17) . ?
C21' C22' 1.39(2) . ?
C21' H21' 0.95 . ?
C22' C23' 1.443(16) . ?
C22' H22' 0.95 . ?
C23' C24' 1.44(2) . ?
C23' H23' 0.95 . ?
C24' C25' 1.28(2) . ?
C24' H24' 0.95 . ?
C26' C31' 1.399(16) . ?
C26' C27' 1.407(19) . ?
C27' C28' 1.59(2) . ?
C27' H27' 0.95 . ?
C28' C29' 1.361(17) . ?
C28' H28' 0.95 . ?
C29' C30' 1.41(2) . ?
C29' H29' 0.95 . ?
C30' C31' 1.38(2) . ?
C30' H30' 0.95 . ?
C32 C37 1.396(3) . ?
C32 C33 1.401(3) . ?
C33 C34 1.384(4) . ?
C33 C38 1.506(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.95 . ?
C35 C36 1.391(4) . ?
C35 C39 1.505(4) . ?
C36 C37 1.395(3) . ?
C36 H36 0.95 . ?
C37 C40 1.506(3) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.407(4) . ?
C41 C46 1.412(4) . ?
C42 C43 1.397(4) . ?
C42 C47 1.512(4) . ?
C43 C44 1.391(5) . ?
C43 H43 0.95 . ?
C44 C45 1.379(5) . ?
C44 C48 1.511(4) . ?
C45 C46 1.397(4) . ?
C45 H45 0.95 . ?
C46 C49 1.513(4) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C55 1.412(3) . ?
C50 C51 1.420(4) . ?
C51 C52 1.390(4) . ?
C51 C56 1.514(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.95 . ?
C53 C54 1.380(4) . ?
C53 C57 1.510(4) . ?
C54 C55 1.401(4) . ?
C54 H54 0.95 . ?
C55 C58 1.512(4) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C60 C61 1.435(13) . ?
C60 C60 1.493(17) 3_666 ?
C60 H1A 0.99 . ?
C60 H1B 0.99 . ?
C61 C62 1.462(16) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?

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
C6 S1 C7 100.86(11) . . ?
C1 N1 C12 123.3(2) . . ?
C1 N1 C32 119.69(19) . . ?
C12 N1 C32 116.97(19) . . ?
C4 B1 C50 118.9(2) . . ?
C4 B1 C41 117.5(2) . . ?
C50 B1 C41 123.6(2) . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 C6 121.8(2) . . ?
C2 C1 C6 117.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119 . . ?
C4 C3 H3 119 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 B1 119.9(2) . . ?
C3 C4 B1 123.6(2) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 S1 117.41(18) . . ?
C1 C6 S1 121.79(18) . . ?
C8 C7 C12 121.2(2) . . ?
C8 C7 S1 117.19(19) . . ?
C12 C7 S1 121.44(18) . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 117.5(2) . . ?
C10 C9 C13 122.2(2) . . ?
C8 C9 C13 120.3(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 117.3(2) . . ?
C11 C12 N1 120.7(2) . . ?
C7 C12 N1 122.0(2) . . ?
C14 C13 C18 118.0(2) . . ?
C14 C13 C9 120.5(3) . . ?
C18 C13 C9 121.5(2) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 N2 118.0(3) . . ?
C14 C15 N2 120.9(3) . . ?
C16 C15 N2' 121.2(2) . . ?
C14 C15 N2' 117.5(3) . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C25 S2 C26 99.3(3) . . ?
C20 N2 C15 115.7(5) . . ?
C20 N2 C31 123.6(5) . . ?
C15 N2 C31 116.0(4) . . ?
N2 C20 C21 123.0(5) . . ?
N2 C20 C25 119.4(6) . . ?
C21 C20 C25 117.5(6) . . ?
C22 C21 C20 122.1(6) . . ?
C22 C21 H21 119 . . ?
C20 C21 H21 119 . . ?
C21 C22 C23 117.9(6) . . ?
C21 C22 H22 121 . . ?
C23 C22 H22 121 . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 124.0(5) . . ?
C23 C24 H24 118 . . ?
C25 C24 H24 118 . . ?
C24 C25 C20 119.5(6) . . ?
C24 C25 S2 119.0(4) . . ?
C20 C25 S2 121.2(5) . . ?
C27 C26 C31 121.6(5) . . ?
C27 C26 S2 117.6(4) . . ?
C31 C26 S2 120.5(5) . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 118.0(6) . . ?
C26 C31 N2 119.0(5) . . ?
C30 C31 N2 123.0(5) . . ?
C26' S2' C25' 99.0(6) . . ?
C31' N2' C15 126.8(6) . . ?
C31' N2' C20' 111.4(8) . . ?
C15 N2' C20' 115.3(6) . . ?
C21' C20' C25' 118.4(14) . . ?
C21' C20' N2' 119.1(11) . . ?
C25' C20' N2' 122.1(13) . . ?
C20' C21' C22' 120.1(12) . . ?
C20' C21' H21' 119.9 . . ?
C22' C21' H21' 119.9 . . ?
C21' C22' C23' 116.1(14) . . ?
C21' C22' H22' 122 . . ?
C23' C22' H22' 122 . . ?
C22' C23' C24' 123.7(14) . . ?
C22' C23' H23' 118.1 . . ?
C24' C23' H23' 118.1 . . ?
C25' C24' C23' 112.6(12) . . ?
C25' C24' H24' 123.7 . . ?
C23' C24' H24' 123.7 . . ?
C24' C25' C20' 128.9(15) . . ?
C24' C25' S2' 108.5(10) . . ?
C20' C25' S2' 122.4(13) . . ?
C31' C26' C27' 117.2(13) . . ?
C31' C26' S2' 124.0(11) . . ?
C27' C26' S2' 118.7(9) . . ?
C26' C27' C28' 118.8(11) . . ?
C26' C27' H27' 120.6 . . ?
C28' C27' H27' 120.6 . . ?
C29' C28' C27' 113.9(13) . . ?
C29' C28' H28' 123 . . ?
C27' C28' H28' 123 . . ?
C28' C29' C30' 117.9(14) . . ?
C28' C29' H29' 121.1 . . ?
C30' C29' H29' 121.1 . . ?
C31' C30' C29' 125.0(12) . . ?
C31' C30' H30' 117.5 . . ?
C29' C30' H30' 117.5 . . ?
N2' C31' C30' 110.8(10) . . ?
N2' C31' C26' 128.6(13) . . ?
C30' C31' C26' 120.3(13) . . ?
C37 C32 C33 121.9(2) . . ?
C37 C32 N1 121.3(2) . . ?
C33 C32 N1 116.8(2) . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 C38 121.8(2) . . ?
C32 C33 C38 120.3(2) . . ?
C33 C34 C35 122.0(2) . . ?
C33 C34 H34 119 . . ?
C35 C34 H34 119 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 C39 120.6(3) . . ?
C34 C35 C39 120.6(3) . . ?
C35 C36 C37 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.1(2) . . ?
C36 C37 C40 120.3(2) . . ?
C32 C37 C40 121.6(2) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.3(2) . . ?
C42 C41 B1 121.7(2) . . ?
C46 C41 B1 119.9(2) . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 C47 119.1(3) . . ?
C41 C42 C47 121.0(2) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119 . . ?
C42 C43 H43 119 . . ?
C45 C44 C43 117.8(3) . . ?
C45 C44 C48 121.1(4) . . ?
C43 C44 C48 121.1(4) . . ?
C44 C45 C46 122.1(3) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 C49 118.7(3) . . ?
C41 C46 C49 121.4(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 117.9(2) . . ?
C55 C50 B1 122.8(2) . . ?
C51 C50 B1 119.3(2) . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 C56 117.5(2) . . ?
C50 C51 C56 122.2(2) . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 118.1(2) . . ?
C54 C53 C57 122.1(3) . . ?
C52 C53 C57 119.8(3) . . ?
C53 C54 C55 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C50 119.7(3) . . ?
C54 C55 C58 118.3(2) . . ?
C50 C55 C58 122.0(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C60 C60 117.8(10) . 3_666 ?
C61 C60 H1A 107.8 . . ?
C60 C60 H1A 107.8 3_666 . ?
C61 C60 H1B 107.8 . . ?
C60 C60 H1B 107.8 3_666 . ?
H1A C60 H1B 107.2 . . ?
C60 C61 C62 117.2(9) . . ?
C60 C61 H61A 108 . . ?
C62 C61 H61A 108 . . ?
C60 C61 H61B 108 . . ?
C62 C61 H61B 108 . . ?
H61A C61 H61B 107.2 . . ?
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 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
