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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CH_B2_0012
_database_code_depnum_ccdc_archive 'CCDC 1827182'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP003A
_cambridge_data_id               CH_B2_0012
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, C3 H6 O'
_chemical_formula_sum            'C44 H35 N O2'
_chemical_formula_weight         609.73
# Crystallisation: vapour diffusion of diethylether into acetone solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.8955(3)
_cell_length_b                   19.5738(5)
_cell_length_c                   13.0841(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.9830(11)
_cell_angle_gamma                90
_cell_volume                     3230.64(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      67.04

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35356
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.127
_diffrn_reflns_theta_max         67.151
_diffrn_reflns_theta_full        67.151
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5751
_reflns_number_gt                5191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0500P)²+1.3981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5751
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.045

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
O1 O 0.13415(8) 0.18252(5) 0.80114(8) 0.0298(2) Uani 1 1 d . . . . .
N1 N 0.39586(8) 0.40131(5) 0.76606(8) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.18701(10) 0.23372(6) 0.78114(10) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.27979(10) 0.22600(6) 0.73546(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.34505(9) 0.28104(6) 0.72719(10) 0.0202(3) Uani 1 1 d . . . . .
H3A H 0.4082 0.2743 0.7018 0.024 Uiso 1 1 calc R U . . .
C4 C 0.31872(10) 0.34613(6) 0.75577(9) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.22492(10) 0.35727(6) 0.78958(10) 0.0213(3) Uani 1 1 d . . . . .
H5A H 0.2059 0.4025 0.8048 0.026 Uiso 1 1 calc R U . . .
C6 C 0.15861(10) 0.30336(7) 0.80152(10) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.48983(10) 0.39434(6) 0.83682(10) 0.0220(3) Uani 1 1 d . . . . .
C8 C 0.56308(10) 0.44647(7) 0.84992(10) 0.0241(3) Uani 1 1 d . . . . .
H8A H 0.6299 0.4395 0.8954 0.029 Uiso 1 1 calc R U . . .
C9 C 0.54276(10) 0.50929(6) 0.79873(10) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.44354(10) 0.51563(6) 0.73170(10) 0.0219(3) Uani 1 1 d . . . . .
H10A H 0.4234 0.5584 0.6994 0.026 Uiso 1 1 calc R U . . .
C11 C 0.37398(10) 0.46116(6) 0.71130(10) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.62405(10) 0.56413(7) 0.81122(10) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.72689(11) 0.55267(7) 0.86909(11) 0.0284(3) Uani 1 1 d . . . . .
H13A H 0.7440 0.5097 0.9022 0.034 Uiso 1 1 calc R U . . .
C14 C 0.80390(11) 0.60289(8) 0.87877(12) 0.0333(3) Uani 1 1 d . . . . .
H14A H 0.8727 0.5946 0.9197 0.040 Uiso 1 1 calc R U . . .
C15 C 0.78103(12) 0.66498(8) 0.82909(13) 0.0353(3) Uani 1 1 d . . . . .
H15A H 0.8344 0.6990 0.8339 0.042 Uiso 1 1 calc R U . . .
C16 C 0.67974(12) 0.67722(8) 0.77220(14) 0.0377(4) Uani 1 1 d . . . . .
H16A H 0.6638 0.7200 0.7381 0.045 Uiso 1 1 calc R U . . .
C17 C 0.60108(11) 0.62785(7) 0.76422(12) 0.0313(3) Uani 1 1 d . . . . .
H17A H 0.5314 0.6375 0.7266 0.038 Uiso 1 1 calc R U . . .
C18 C 0.30624(10) 0.15775(6) 0.69907(10) 0.0214(3) Uani 1 1 d . . . . .
C19 C 0.41086(11) 0.13420(7) 0.71788(11) 0.0269(3) Uani 1 1 d . . . . .
H19A H 0.4660 0.1619 0.7563 0.032 Uiso 1 1 calc R U . . .
C20 C 0.43532(12) 0.07082(7) 0.68116(12) 0.0307(3) Uani 1 1 d . . . . .
H20A H 0.5069 0.0559 0.6941 0.037 Uiso 1 1 calc R U . . .
C21 C 0.35636(12) 0.02937(7) 0.62604(11) 0.0307(3) Uani 1 1 d . . . . .
H21A H 0.3733 -0.0137 0.6004 0.037 Uiso 1 1 calc R U . . .
C22 C 0.25172(12) 0.05168(7) 0.60871(10) 0.0274(3) Uani 1 1 d . . . . .
H22A H 0.1968 0.0230 0.5724 0.033 Uiso 1 1 calc R U . . .
C23 C 0.22678(11) 0.11505(6) 0.64374(10) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.1550 0.1298 0.6301 0.028 Uiso 1 1 calc R U . . .
C24 C 0.51385(10) 0.33151(6) 0.90125(10) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.60570(11) 0.29587(7) 0.89530(11) 0.0288(3) Uani 1 1 d . . . . .
H25A H 0.6474 0.3098 0.8470 0.035 Uiso 1 1 calc R U . . .
C26 C 0.63659(12) 0.24008(8) 0.95961(12) 0.0353(3) Uani 1 1 d . . . . .
H26A H 0.6993 0.2158 0.9552 0.042 Uiso 1 1 calc R U . . .
C27 C 0.57659(13) 0.21970(8) 1.03006(12) 0.0372(4) Uani 1 1 d . . . . .
H27A H 0.5976 0.1812 1.0737 0.045 Uiso 1 1 calc R U . . .
C28 C 0.48601(13) 0.25539(8) 1.03692(12) 0.0374(4) Uani 1 1 d . . . . .
H28A H 0.4453 0.2416 1.0861 0.045 Uiso 1 1 calc R U . . .
C29 C 0.45368(12) 0.31129(8) 0.97271(11) 0.0313(3) Uani 1 1 d . . . . .
H29A H 0.3910 0.3355 0.9776 0.038 Uiso 1 1 calc R U . . .
C30 C 0.05940(10) 0.31877(7) 0.83743(11) 0.0255(3) Uani 1 1 d . . . . .
C31 C -0.00302(12) 0.37450(8) 0.79611(14) 0.0367(4) Uani 1 1 d . . . . .
H31A H 0.0154 0.4003 0.7410 0.044 Uiso 1 1 calc R U . . .
C32 C -0.09197(13) 0.39274(9) 0.83468(17) 0.0514(5) Uani 1 1 d . . . . .
H32A H -0.1333 0.4310 0.8061 0.062 Uiso 1 1 calc R U . . .
C33 C -0.12040(13) 0.35561(10) 0.91418(16) 0.0504(5) Uani 1 1 d . . . . .
H33A H -0.1804 0.3686 0.9412 0.060 Uiso 1 1 calc R U . . .
C34 C -0.06086(13) 0.29945(10) 0.95408(14) 0.0454(4) Uani 1 1 d . . . . .
H34A H -0.0807 0.2734 1.0082 0.054 Uiso 1 1 calc R U . . .
C35 C 0.02766(12) 0.28069(8) 0.91596(12) 0.0346(3) Uani 1 1 d . . . . .
H35A H 0.0672 0.2415 0.9436 0.042 Uiso 1 1 calc R U . . .
C36 C 0.28166(10) 0.46574(6) 0.62204(10) 0.0221(3) Uani 1 1 d . . . . .
C37 C 0.21195(10) 0.52059(7) 0.61549(11) 0.0276(3) Uani 1 1 d . . . . .
H37A H 0.2180 0.5518 0.6721 0.033 Uiso 1 1 calc R U . . .
C38 C 0.13361(12) 0.52971(8) 0.52623(12) 0.0364(3) Uani 1 1 d . . . . .
H38A H 0.0847 0.5664 0.5227 0.044 Uiso 1 1 calc R U . . .
C39 C 0.12642(13) 0.48583(9) 0.44275(12) 0.0411(4) Uani 1 1 d . . . . .
H39A H 0.0730 0.4925 0.3816 0.049 Uiso 1 1 calc R U . . .
C40 C 0.19698(14) 0.43204(8) 0.44795(12) 0.0418(4) Uani 1 1 d . . . . .
H40A H 0.1929 0.4025 0.3897 0.050 Uiso 1 1 calc R U . . .
C41 C 0.27365(12) 0.42112(7) 0.53793(11) 0.0317(3) Uani 1 1 d . . . . .
H41A H 0.3205 0.3833 0.5421 0.038 Uiso 1 1 calc R U . . .
O1S O 0.57353(13) 0.32733(7) 0.64244(11) 0.0659(4) Uani 1 1 d . . . . .
C1S C 0.62537(14) 0.36080(8) 0.59388(12) 0.0408(4) Uani 1 1 d . . . . .
C2S C 0.5856(2) 0.42479(15) 0.5441(3) 0.1082(13) Uani 1 1 d . . . . .
H1S H 0.5181 0.4363 0.5633 0.162 Uiso 1 1 calc R U . . .
H2S H 0.5745 0.4199 0.4681 0.162 Uiso 1 1 calc R U . . .
H3S H 0.6372 0.4612 0.5674 0.162 Uiso 1 1 calc R U . . .
C3S C 0.73043(17) 0.33802(12) 0.5721(2) 0.0725(7) Uani 1 1 d . . . . .
H4S H 0.7445 0.2908 0.5959 0.109 Uiso 1 1 calc R U . . .
H5S H 0.7869 0.3678 0.6093 0.109 Uiso 1 1 calc R U . . .
H6S H 0.7281 0.3406 0.4968 0.109 Uiso 1 1 calc R U . . .


_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
O1 C1 1.2694(16) . ?
N1 C7 1.3704(16) . ?
N1 C11 1.3717(16) . ?
N1 C4 1.4556(15) . ?
C1 C6 1.4506(18) . ?
C1 C2 1.4521(18) . ?
C2 C3 1.3850(17) . ?
C2 C18 1.4816(17) . ?
C3 C4 1.3896(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3888(18) . ?
C5 C6 1.3872(18) . ?
C5 H5A 0.9500 . ?
C6 C30 1.4826(17) . ?
C7 C8 1.3767(18) . ?
C7 C24 1.4869(18) . ?
C8 C9 1.3988(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3985(18) . ?
C9 C12 1.4854(17) . ?
C10 C11 1.3832(18) . ?
C10 H10A 0.9500 . ?
C11 C36 1.4874(17) . ?
C12 C17 1.395(2) . ?
C12 C13 1.4020(19) . ?
C13 C14 1.384(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3984(19) . ?
C18 C23 1.4017(18) . ?
C19 C20 1.390(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.3832(19) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(2) . ?
C24 C29 1.391(2) . ?
C25 C26 1.386(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.396(2) . ?
C30 C35 1.398(2) . ?
C31 C32 1.392(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(2) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3914(19) . ?
C36 C41 1.3919(19) . ?
C37 C38 1.388(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.377(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(2) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
O1S C1S 1.207(2) . ?
C1S C2S 1.455(3) . ?
C1S C3S 1.509(3) . ?
C2S H1S 0.9800 . ?
C2S H2S 0.9800 . ?
C2S H3S 0.9800 . ?
C3S H4S 0.9800 . ?
C3S H5S 0.9800 . ?
C3S H6S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C11 119.67(10) . . ?
C7 N1 C4 118.69(10) . . ?
C11 N1 C4 121.53(10) . . ?
O1 C1 C6 122.49(11) . . ?
O1 C1 C2 121.76(11) . . ?
C6 C1 C2 115.75(11) . . ?
C3 C2 C1 121.14(11) . . ?
C3 C2 C18 119.48(11) . . ?
C1 C2 C18 119.37(11) . . ?
C2 C3 C4 120.38(11) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.49(11) . . ?
C5 C4 N1 118.53(11) . . ?
C3 C4 N1 120.31(11) . . ?
C6 C5 C4 120.95(12) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C1 120.61(11) . . ?
C5 C6 C30 118.27(11) . . ?
C1 C6 C30 121.11(11) . . ?
N1 C7 C8 119.86(12) . . ?
N1 C7 C24 121.08(11) . . ?
C8 C7 C24 119.05(11) . . ?
C7 C8 C9 122.44(12) . . ?
C7 C8 H8A 118.8 . . ?
C9 C8 H8A 118.8 . . ?
C10 C9 C8 115.74(11) . . ?
C10 C9 C12 122.53(12) . . ?
C8 C9 C12 121.66(12) . . ?
C11 C10 C9 121.66(12) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
N1 C11 C10 120.18(11) . . ?
N1 C11 C36 120.39(11) . . ?
C10 C11 C36 119.10(11) . . ?
C17 C12 C13 118.14(12) . . ?
C17 C12 C9 121.14(12) . . ?
C13 C12 C9 120.70(12) . . ?
C14 C13 C12 121.06(13) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C15 C14 C13 120.19(13) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.42(13) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C17 120.87(14) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C12 120.26(13) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C19 C18 C23 118.00(12) . . ?
C19 C18 C2 121.25(12) . . ?
C23 C18 C2 120.75(11) . . ?
C20 C19 C18 120.88(13) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 120.59(13) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.03(13) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 120.79(13) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C18 120.69(13) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C25 C24 C29 119.70(13) . . ?
C25 C24 C7 117.57(12) . . ?
C29 C24 C7 122.47(12) . . ?
C26 C25 C24 120.14(14) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C27 C26 C25 120.21(14) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 119.79(14) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C29 120.73(14) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C24 119.42(14) . . ?
C28 C29 H29A 120.3 . . ?
C24 C29 H29A 120.3 . . ?
C31 C30 C35 117.90(13) . . ?
C31 C30 C6 120.14(13) . . ?
C35 C30 C6 121.89(13) . . ?
C32 C31 C30 120.80(16) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C33 C32 C31 120.41(18) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.40(15) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C33 C34 C35 120.65(17) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 120.78(16) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C37 C36 C41 119.64(12) . . ?
C37 C36 C11 119.76(12) . . ?
C41 C36 C11 119.93(12) . . ?
C38 C37 C36 119.94(13) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.29(14) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 120.01(14) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C41 120.28(15) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C36 119.80(14) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?
O1S C1S C2S 121.35(19) . . ?
O1S C1S C3S 123.82(17) . . ?
C2S C1S C3S 114.65(16) . . ?
C1S C2S H1S 109.5 . . ?
C1S C2S H2S 109.5 . . ?
H1S C2S H2S 109.5 . . ?
C1S C2S H3S 109.5 . . ?
H1S C2S H3S 109.5 . . ?
H2S C2S H3S 109.5 . . ?
C1S C3S H4S 109.5 . . ?
C1S C3S H5S 109.5 . . ?
H4S C3S H5S 109.5 . . ?
C1S C3S H6S 109.5 . . ?
H4S C3S H6S 109.5 . . ?
H5S C3S H6S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -171.07(12) . . . . ?
C6 C1 C2 C3 9.36(17) . . . . ?
O1 C1 C2 C18 7.66(18) . . . . ?
C6 C1 C2 C18 -171.92(11) . . . . ?
C1 C2 C3 C4 -4.65(18) . . . . ?
C18 C2 C3 C4 176.63(11) . . . . ?
C2 C3 C4 C5 -2.21(19) . . . . ?
C2 C3 C4 N1 168.34(11) . . . . ?
C7 N1 C4 C5 111.11(13) . . . . ?
C11 N1 C4 C5 -65.05(15) . . . . ?
C7 N1 C4 C3 -59.62(16) . . . . ?
C11 N1 C4 C3 124.22(13) . . . . ?
C3 C4 C5 C6 3.85(19) . . . . ?
N1 C4 C5 C6 -166.86(11) . . . . ?
C4 C5 C6 C1 1.40(19) . . . . ?
C4 C5 C6 C30 -179.73(12) . . . . ?
O1 C1 C6 C5 172.72(12) . . . . ?
C2 C1 C6 C5 -7.71(18) . . . . ?
O1 C1 C6 C30 -6.12(19) . . . . ?
C2 C1 C6 C30 173.45(11) . . . . ?
C11 N1 C7 C8 -2.19(18) . . . . ?
C4 N1 C7 C8 -178.43(11) . . . . ?
C11 N1 C7 C24 176.98(11) . . . . ?
C4 N1 C7 C24 0.75(17) . . . . ?
N1 C7 C8 C9 4.6(2) . . . . ?
C24 C7 C8 C9 -174.56(12) . . . . ?
C7 C8 C9 C10 -1.00(19) . . . . ?
C7 C8 C9 C12 -178.02(12) . . . . ?
C8 C9 C10 C11 -5.06(18) . . . . ?
C12 C9 C10 C11 171.93(12) . . . . ?
C7 N1 C11 C10 -3.75(17) . . . . ?
C4 N1 C11 C10 172.37(11) . . . . ?
C7 N1 C11 C36 169.68(11) . . . . ?
C4 N1 C11 C36 -14.19(17) . . . . ?
C9 C10 C11 N1 7.55(19) . . . . ?
C9 C10 C11 C36 -165.96(12) . . . . ?
C10 C9 C12 C17 6.6(2) . . . . ?
C8 C9 C12 C17 -176.58(13) . . . . ?
C10 C9 C12 C13 -172.11(13) . . . . ?
C8 C9 C12 C13 4.71(19) . . . . ?
C17 C12 C13 C14 -0.5(2) . . . . ?
C9 C12 C13 C14 178.25(13) . . . . ?
C12 C13 C14 C15 -1.5(2) . . . . ?
C13 C14 C15 C16 1.9(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C12 -1.9(2) . . . . ?
C13 C12 C17 C16 2.2(2) . . . . ?
C9 C12 C17 C16 -176.56(14) . . . . ?
C3 C2 C18 C19 40.62(18) . . . . ?
C1 C2 C18 C19 -138.13(13) . . . . ?
C3 C2 C18 C23 -138.78(13) . . . . ?
C1 C2 C18 C23 42.47(17) . . . . ?
C23 C18 C19 C20 1.08(19) . . . . ?
C2 C18 C19 C20 -178.35(12) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C23 1.5(2) . . . . ?
C21 C22 C23 C18 -1.1(2) . . . . ?
C19 C18 C23 C22 -0.21(19) . . . . ?
C2 C18 C23 C22 179.21(12) . . . . ?
N1 C7 C24 C25 123.32(13) . . . . ?
C8 C7 C24 C25 -57.49(17) . . . . ?
N1 C7 C24 C29 -62.55(18) . . . . ?
C8 C7 C24 C29 116.64(15) . . . . ?
C29 C24 C25 C26 0.6(2) . . . . ?
C7 C24 C25 C26 174.90(13) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 0.8(2) . . . . ?
C27 C28 C29 C24 -0.3(2) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
C7 C24 C29 C28 -174.35(13) . . . . ?
C5 C6 C30 C31 43.06(18) . . . . ?
C1 C6 C30 C31 -138.08(14) . . . . ?
C5 C6 C30 C35 -134.02(14) . . . . ?
C1 C6 C30 C35 44.85(18) . . . . ?
C35 C30 C31 C32 2.1(2) . . . . ?
C6 C30 C31 C32 -175.04(14) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C30 0.9(2) . . . . ?
C31 C30 C35 C34 -2.4(2) . . . . ?
C6 C30 C35 C34 174.75(13) . . . . ?
N1 C11 C36 C37 131.91(13) . . . . ?
C10 C11 C36 C37 -54.59(17) . . . . ?
N1 C11 C36 C41 -57.48(17) . . . . ?
C10 C11 C36 C41 116.02(14) . . . . ?
C41 C36 C37 C38 1.3(2) . . . . ?
C11 C36 C37 C38 171.96(13) . . . . ?
C36 C37 C38 C39 -1.9(2) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 C41 1.4(2) . . . . ?
C39 C40 C41 C36 -2.0(2) . . . . ?
C37 C36 C41 C40 0.6(2) . . . . ?
C11 C36 C41 C40 -170.01(13) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/diethylether'
####################################################################### 
# 
# 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_CCDC_1827193
_database_code_depnum_ccdc_archive 'CCDC 1827193'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP017
_cambridge_data_id               CH_B2_0018
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.6(C4 H10 O)'
_chemical_formula_sum            'C47.4 H45 N O2.6'
_chemical_formula_weight         670.27
# Crystallisation: vapour diffusion of diethylether into chloroform solution
# solvent content assumed to be diethylether

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   29.1890(6)
_cell_length_b                   29.1890(6)
_cell_length_c                   23.3065(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17196.7(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      66.53

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             6429.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.5
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60892
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         66.719
_diffrn_reflns_theta_full        66.719
_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             3397
_reflns_number_gt                2268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+8.6521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3397
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.034

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
O1 O 0.6667 0.94308(7) 0.5833 0.0543(5) Uani 1 2 d S T P . .
N1 N 0.6667 0.75221(8) 0.5833 0.0493(6) Uani 1 2 d S T P . .
C1 C 0.6667 0.89894(9) 0.5833 0.0448(6) Uani 1 2 d S T P . .
C2 C 0.63049(8) 0.85499(8) 0.61802(8) 0.0468(5) Uani 1 1 d . . . . .
C3 C 0.63164(8) 0.80830(8) 0.61785(8) 0.0509(5) Uani 1 1 d . . . . .
H3A H 0.6080 0.7800 0.6418 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6667 0.80219(10) 0.5833 0.0508(7) Uani 1 2 d S T P . .
C5 C 0.67332(8) 0.73224(8) 0.63409(8) 0.0493(5) Uani 1 1 d . . . . .
C6 C 0.67032(9) 0.68352(8) 0.63401(8) 0.0510(5) Uani 1 1 d . . . . .
H6A H 0.6708 0.6677 0.6695 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6667 0.65723(10) 0.5833 0.0477(6) Uani 1 2 d S T P . .
C8 C 0.6667 0.60630(10) 0.5833 0.0491(7) Uani 1 2 d S T P . .
C9 C 0.64615(9) 0.57181(8) 0.62958(9) 0.0565(5) Uani 1 1 d . . . . .
H9A H 0.6320 0.5807 0.6616 0.068 Uiso 1 1 calc R U . . .
C10 C 0.64641(11) 0.52449(9) 0.62892(9) 0.0654(6) Uani 1 1 d . . . . .
H10A H 0.6323 0.5011 0.6607 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6667 0.51091(11) 0.5833 0.0665(9) Uani 1 2 d S T P . .
H11A H 0.6667 0.4784 0.5833 0.080 Uiso 1 2 calc R U P . .
C12 C 0.58984(8) 0.85745(8) 0.65447(8) 0.0509(5) Uani 1 1 d . . . . .
C13 C 0.54695(11) 0.85784(12) 0.63048(11) 0.0756(7) Uani 1 1 d . . . . .
H13A H 0.5452 0.8601 0.5900 0.091 Uiso 1 1 calc R U . . .
C14 C 0.50640(12) 0.85500(13) 0.66357(12) 0.0864(8) Uani 1 1 d . . . . .
H14A H 0.4771 0.8550 0.6459 0.104 Uiso 1 1 calc R U . . .
C15 C 0.50869(12) 0.85217(12) 0.72216(12) 0.0798(8) Uani 1 1 d . . . . .
H15A H 0.4803 0.8487 0.7453 0.096 Uiso 1 1 calc R U . . .
C16 C 0.55218(13) 0.85444(14) 0.74675(11) 0.0924(9) Uani 1 1 d . . . . .
H16A H 0.5551 0.8548 0.7874 0.111 Uiso 1 1 calc R U . . .
C17 C 0.59206(11) 0.85619(12) 0.71316(10) 0.0761(7) Uani 1 1 d . . . . .
H17A H 0.6215 0.8565 0.7310 0.091 Uiso 1 1 calc R U . . .
C18 C 0.68620(9) 0.76344(8) 0.68788(8) 0.0523(5) Uani 1 1 d . . . . .
C19 C 0.72834(11) 0.81576(10) 0.69044(10) 0.0688(6) Uani 1 1 d . . . . .
H19A H 0.7485 0.8323 0.6570 0.083 Uiso 1 1 calc R U . . .
C20 C 0.74049(13) 0.84316(11) 0.74142(11) 0.0798(8) Uani 1 1 d . . . . .
H20A H 0.7694 0.8784 0.7431 0.096 Uiso 1 1 calc R U . . .
C21 C 0.71123(13) 0.82003(11) 0.78987(10) 0.0766(8) Uani 1 1 d . . . . .
H21A H 0.7192 0.8395 0.8246 0.092 Uiso 1 1 calc R U . . .
C22 C 0.67045(12) 0.76861(11) 0.78792(9) 0.0724(7) Uani 1 1 d . . . . .
H22A H 0.6504 0.7526 0.8216 0.087 Uiso 1 1 calc R U . . .
C23 C 0.65825(10) 0.73980(9) 0.73731(8) 0.0583(6) Uani 1 1 d . . . . .
H23A H 0.6307 0.7039 0.7367 0.070 Uiso 1 1 calc R U . . .


_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
O1 C1 1.289(3) . ?
N1 C5 1.375(2) . ?
N1 C5 1.375(2) 18_655 ?
N1 C4 1.459(4) . ?
C1 C2 1.435(2) . ?
C1 C2 1.435(2) 18_655 ?
C2 C3 1.380(3) . ?
C2 C12 1.490(3) . ?
C3 C4 1.381(2) . ?
C3 H3A 0.9500 . ?
C4 C3 1.381(3) 18_655 ?
C5 C6 1.380(3) . ?
C5 C18 1.483(3) . ?
C6 C7 1.383(2) . ?
C6 H6A 0.9500 . ?
C7 C6 1.383(2) 18_655 ?
C7 C8 1.487(4) . ?
C8 C9 1.390(3) . ?
C8 C9 1.390(3) 18_655 ?
C9 C10 1.385(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.367(3) . ?
C10 H10A 0.9500 . ?
C11 C10 1.368(3) 18_655 ?
C11 H11A 0.9500 . ?
C12 C17 1.371(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.380(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.381(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.376(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
C5 N1 C5 120.7(2) . 18_655 ?
C5 N1 C4 119.65(11) . . ?
C5 N1 C4 119.65(11) 18_655 . ?
O1 C1 C2 121.73(12) . . ?
O1 C1 C2 121.74(12) . 18_655 ?
C2 C1 C2 116.5(2) . 18_655 ?
C3 C2 C1 120.72(19) . . ?
C3 C2 C12 117.55(17) . . ?
C1 C2 C12 121.72(18) . . ?
C2 C3 C4 120.96(19) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C3 120.1(3) 18_655 . ?
C3 C4 N1 119.96(13) 18_655 . ?
C3 C4 N1 119.96(13) . . ?
N1 C5 C6 119.08(17) . . ?
N1 C5 C18 120.87(18) . . ?
C6 C5 C18 119.99(17) . . ?
C5 C6 C7 121.36(18) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C6 117.8(3) . 18_655 ?
C6 C7 C8 121.09(13) . . ?
C6 C7 C8 121.08(13) 18_655 . ?
C9 C8 C9 118.8(3) . 18_655 ?
C9 C8 C7 120.60(13) . . ?
C9 C8 C7 120.60(13) 18_655 . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C10 119.2(3) . 18_655 ?
C10 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 18_655 . ?
C17 C12 C13 117.4(2) . . ?
C17 C12 C2 121.2(2) . . ?
C13 C12 C2 121.24(18) . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C12 C17 C16 121.1(3) . . ?
C12 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C23 C18 C19 119.07(19) . . ?
C23 C18 C5 119.6(2) . . ?
C19 C18 C5 121.28(19) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C18 C23 C22 119.9(2) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?

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
O1 C1 C2 C3 -179.22(13) . . . . ?
C2 C1 C2 C3 0.78(13) 18_655 . . . ?
O1 C1 C2 C12 2.0(2) . . . . ?
C2 C1 C2 C12 -178.0(2) 18_655 . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C12 C2 C3 C4 177.23(15) . . . . ?
C2 C3 C4 C3 0.80(14) . . . 18_655 ?
C2 C3 C4 N1 -179.20(14) . . . . ?
C5 N1 C4 C3 124.17(14) . . . 18_655 ?
C5 N1 C4 C3 -55.83(14) 18_655 . . 18_655 ?
C5 N1 C4 C3 -55.83(14) . . . . ?
C5 N1 C4 C3 124.17(14) 18_655 . . . ?
C5 N1 C5 C6 -3.56(14) 18_655 . . . ?
C4 N1 C5 C6 176.44(14) . . . . ?
C5 N1 C5 C18 173.4(2) 18_655 . . . ?
C4 N1 C5 C18 -6.6(2) . . . . ?
N1 C5 C6 C7 7.3(3) . . . . ?
C18 C5 C6 C7 -169.73(17) . . . . ?
C5 C6 C7 C6 -3.67(15) . . . 18_655 ?
C5 C6 C7 C8 176.33(15) . . . . ?
C6 C7 C8 C9 30.16(15) . . . . ?
C6 C7 C8 C9 -149.84(15) 18_655 . . . ?
C6 C7 C8 C9 -149.84(15) . . . 18_655 ?
C6 C7 C8 C9 30.15(15) 18_655 . . 18_655 ?
C9 C8 C9 C10 -0.04(16) 18_655 . . . ?
C7 C8 C9 C10 179.96(16) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C10 -0.04(16) . . . 18_655 ?
C3 C2 C12 C17 67.7(3) . . . . ?
C1 C2 C12 C17 -113.5(2) . . . . ?
C3 C2 C12 C13 -108.3(3) . . . . ?
C1 C2 C12 C13 70.5(3) . . . . ?
C17 C12 C13 C14 -2.5(4) . . . . ?
C2 C12 C13 C14 173.7(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 2.7(5) . . . . ?
C14 C15 C16 C17 -4.1(5) . . . . ?
C13 C12 C17 C16 1.1(4) . . . . ?
C2 C12 C17 C16 -175.0(3) . . . . ?
C15 C16 C17 C12 2.2(5) . . . . ?
N1 C5 C18 C23 132.4(2) . . . . ?
C6 C5 C18 C23 -50.7(3) . . . . ?
N1 C5 C18 C19 -51.3(3) . . . . ?
C6 C5 C18 C19 125.6(2) . . . . ?
C23 C18 C19 C20 -1.5(4) . . . . ?
C5 C18 C19 C20 -177.8(2) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 1.9(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
C5 C18 C23 C22 179.4(2) . . . . ?
C21 C22 C23 C18 -2.1(4) . . . . ?


####################################################################### 
# 
# 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_CCDC_1827186
_database_code_depnum_ccdc_archive 'CCDC 1827186'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP038
_cambridge_data_id               CH_B2_0025
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.5(C4 H10 O)'
_chemical_formula_sum            'C47 H44 N O2.5'
_chemical_formula_weight         662.86
# Crystallisation: vapour diffusion of diethylether into 1-octanol solution
# solvent content assumed to be diethylether

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   29.3589(6)
_cell_length_b                   29.3589(6)
_cell_length_c                   23.3712(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17445.8(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      66.59

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             6354
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.54
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49809
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         66.734
_diffrn_reflns_theta_full        66.734
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3445
_reflns_number_gt                2914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+13.2527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.026

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
O1 O 0.6667 0.94361(4) 0.5833 0.0464(3) Uani 1 2 d S T P . .
N1 N 0.6667 0.75385(5) 0.5833 0.0416(4) Uani 1 2 d S T P . .
C1 C 0.6667 0.89995(6) 0.5833 0.0384(4) Uani 1 2 d S T P . .
C2 C 0.63108(6) 0.85615(5) 0.61833(5) 0.0408(3) Uani 1 1 d . . . . .
C3 C 0.63218(6) 0.80964(5) 0.61825(5) 0.0442(3) Uani 1 1 d . . . . .
H3A H 0.6089 0.7816 0.6425 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6667 0.80335(6) 0.5833 0.0446(5) Uani 1 2 d S T P . .
C5 C 0.67345(6) 0.73394(5) 0.63391(5) 0.0422(3) Uani 1 1 d . . . . .
C6 C 0.67061(6) 0.68571(5) 0.63405(5) 0.0421(3) Uani 1 1 d . . . . .
H6A H 0.6713 0.6703 0.6695 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6667 0.65899(6) 0.5833 0.0397(4) Uani 1 2 d S T P . .
C8 C 0.6667 0.60858(6) 0.5833 0.0394(4) Uani 1 2 d S T P . .
C9 C 0.64658(6) 0.57452(6) 0.62989(5) 0.0461(3) Uani 1 1 d . . . . .
H9A H 0.6329 0.5836 0.6620 0.055 Uiso 1 1 calc R U . . .
C10 C 0.64659(7) 0.52741(6) 0.62933(6) 0.0541(4) Uani 1 1 d . . . . .
H10A H 0.6326 0.5042 0.6610 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6667 0.51378(7) 0.5833 0.0560(5) Uani 1 2 d S T P . .
H11A H 0.6667 0.4814 0.5833 0.067 Uiso 1 2 calc R U P . .
C12 C 0.59109(6) 0.85904(6) 0.65494(6) 0.0453(3) Uani 1 1 d . . . . .
C13 C 0.54949(8) 0.86107(8) 0.63110(7) 0.0670(5) Uani 1 1 d . . . . .
H13A H 0.5483 0.8644 0.5908 0.080 Uiso 1 1 calc R U . . .
C14 C 0.50902(9) 0.85834(9) 0.66442(8) 0.0802(6) Uani 1 1 d . . . . .
H14A H 0.4799 0.8584 0.6467 0.096 Uiso 1 1 calc R U . . .
C15 C 0.51115(8) 0.85559(8) 0.72293(8) 0.0750(5) Uani 1 1 d . . . . .
H15A H 0.4833 0.8530 0.7460 0.090 Uiso 1 1 calc R U . . .
C16 C 0.55419(9) 0.85667(9) 0.74761(7) 0.0796(6) Uani 1 1 d . . . . .
H16A H 0.5570 0.8568 0.7881 0.096 Uiso 1 1 calc R U . . .
C17 C 0.59349(7) 0.85760(8) 0.71410(6) 0.0651(5) Uani 1 1 d . . . . .
H17A H 0.6224 0.8573 0.7318 0.078 Uiso 1 1 calc R U . . .
C18 C 0.68647(6) 0.76516(6) 0.68769(5) 0.0456(3) Uani 1 1 d . . . . .
C19 C 0.72708(7) 0.81700(6) 0.69030(6) 0.0605(4) Uani 1 1 d . . . . .
H19A H 0.7466 0.8338 0.6568 0.073 Uiso 1 1 calc R U . . .
C20 C 0.73939(9) 0.84441(7) 0.74148(7) 0.0702(5) Uani 1 1 d . . . . .
H20A H 0.7676 0.8797 0.7431 0.084 Uiso 1 1 calc R U . . .
C21 C 0.71074(8) 0.82046(7) 0.79017(7) 0.0676(5) Uani 1 1 d . . . . .
H21A H 0.7184 0.8396 0.8250 0.081 Uiso 1 1 calc R U . . .
C22 C 0.67124(8) 0.76898(7) 0.78817(6) 0.0628(5) Uani 1 1 d . . . . .
H22A H 0.6519 0.7525 0.8218 0.075 Uiso 1 1 calc R U . . .
C23 C 0.65927(7) 0.74071(6) 0.73739(6) 0.0509(4) Uani 1 1 d . . . . .
H23A H 0.6325 0.7047 0.7367 0.061 Uiso 1 1 calc R U . . .


_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
O1 C1 1.282(2) . ?
N1 C5 1.3765(15) . ?
N1 C5 1.3765(15) 18_655 ?
N1 C4 1.453(2) . ?
C1 C2 1.4390(16) . ?
C1 C2 1.4390(16) 18_655 ?
C2 C3 1.3820(19) . ?
C2 C12 1.4891(19) . ?
C3 C4 1.3828(17) . ?
C3 H3A 0.9500 . ?
C4 C3 1.3828(17) 18_655 ?
C5 C6 1.3761(19) . ?
C5 C18 1.4887(18) . ?
C6 C7 1.3938(16) . ?
C6 H6A 0.9500 . ?
C7 C6 1.3939(16) 18_655 ?
C7 C8 1.480(3) . ?
C8 C9 1.3937(16) . ?
C8 C9 1.3938(16) 18_655 ?
C9 C10 1.383(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3779(19) . ?
C10 H10A 0.9500 . ?
C11 C10 1.3779(19) 18_655 ?
C11 H11A 0.9500 . ?
C12 C13 1.371(2) . ?
C12 C17 1.386(2) . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C23 1.389(2) . ?
C19 C20 1.385(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
C5 N1 C5 120.40(15) . 18_655 ?
C5 N1 C4 119.80(8) . . ?
C5 N1 C4 119.80(8) 18_655 . ?
O1 C1 C2 122.04(8) . . ?
O1 C1 C2 122.04(8) . 18_655 ?
C2 C1 C2 115.91(16) . 18_655 ?
C3 C2 C1 121.12(13) . . ?
C3 C2 C12 117.76(12) . . ?
C1 C2 C12 121.11(12) . . ?
C2 C3 C4 120.89(13) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C3 120.03(17) 18_655 . ?
C3 C4 N1 119.98(9) 18_655 . ?
C3 C4 N1 119.99(9) . . ?
C6 C5 N1 119.46(12) . . ?
C6 C5 C18 119.75(11) . . ?
N1 C5 C18 120.72(12) . . ?
C5 C6 C7 121.48(12) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C6 117.17(17) . 18_655 ?
C6 C7 C8 121.42(8) . . ?
C6 C7 C8 121.42(8) 18_655 . ?
C9 C8 C9 119.19(18) . 18_655 ?
C9 C8 C7 120.41(9) . . ?
C9 C8 C7 120.41(9) 18_655 . ?
C10 C9 C8 119.90(13) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.78(14) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C10 119.4(2) 18_655 . ?
C10 C11 H11A 120.3 18_655 . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C17 117.82(14) . . ?
C13 C12 C2 120.93(13) . . ?
C17 C12 C2 121.19(14) . . ?
C12 C13 C14 121.65(16) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 119.94(18) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 118.99(17) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 C17 120.72(16) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C12 120.71(17) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C19 C18 C23 119.12(13) . . ?
C19 C18 C5 121.84(13) . . ?
C23 C18 C5 118.93(13) . . ?
C20 C19 C18 120.43(15) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.04(17) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 119.84(14) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.66(15) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C18 C23 C22 119.83(15) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?

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
O1 C1 C2 C3 -179.15(9) . . . . ?
C2 C1 C2 C3 0.85(9) 18_655 . . . ?
O1 C1 C2 C12 2.11(14) . . . . ?
C2 C1 C2 C12 -177.88(14) 18_655 . . . ?
C1 C2 C3 C4 -1.71(18) . . . . ?
C12 C2 C3 C4 177.06(11) . . . . ?
C2 C3 C4 C3 0.86(9) . . . 18_655 ?
C2 C3 C4 N1 -179.14(9) . . . . ?
C5 N1 C4 C3 124.64(9) . . . 18_655 ?
C5 N1 C4 C3 -55.36(9) 18_655 . . 18_655 ?
C5 N1 C4 C3 -55.36(9) . . . . ?
C5 N1 C4 C3 124.64(9) 18_655 . . . ?
C5 N1 C5 C6 -3.45(10) 18_655 . . . ?
C4 N1 C5 C6 176.55(10) . . . . ?
C5 N1 C5 C18 173.45(15) 18_655 . . . ?
C4 N1 C5 C18 -6.55(15) . . . . ?
N1 C5 C6 C7 7.0(2) . . . . ?
C18 C5 C6 C7 -169.90(11) . . . . ?
C5 C6 C7 C6 -3.54(10) . . . 18_655 ?
C5 C6 C7 C8 176.46(10) . . . . ?
C6 C7 C8 C9 29.97(10) . . . . ?
C6 C7 C8 C9 -150.03(10) 18_655 . . . ?
C6 C7 C8 C9 -150.03(10) . . . 18_655 ?
C6 C7 C8 C9 29.97(10) 18_655 . . 18_655 ?
C9 C8 C9 C10 -0.26(11) 18_655 . . . ?
C7 C8 C9 C10 179.74(11) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C10 -0.26(11) . . . 18_655 ?
C3 C2 C12 C13 -110.42(17) . . . . ?
C1 C2 C12 C13 68.35(19) . . . . ?
C3 C2 C12 C17 66.9(2) . . . . ?
C1 C2 C12 C17 -114.29(16) . . . . ?
C17 C12 C13 C14 -4.2(3) . . . . ?
C2 C12 C13 C14 173.29(18) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C17 -3.5(3) . . . . ?
C15 C16 C17 C12 1.9(3) . . . . ?
C13 C12 C17 C16 1.9(3) . . . . ?
C2 C12 C17 C16 -175.54(17) . . . . ?
C6 C5 C18 C19 126.95(16) . . . . ?
N1 C5 C18 C19 -49.9(2) . . . . ?
C6 C5 C18 C23 -49.1(2) . . . . ?
N1 C5 C18 C23 133.98(13) . . . . ?
C23 C18 C19 C20 -1.7(3) . . . . ?
C5 C18 C19 C20 -177.75(16) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C19 C18 C23 C22 3.1(2) . . . . ?
C5 C18 C23 C22 179.26(14) . . . . ?
C21 C22 C23 C18 -1.9(3) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CCDC_1827183
_database_code_depnum_ccdc_archive 'CCDC 1827183'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP037
_cambridge_data_id               CH_B2_0020
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C43 H34 N O1.5'
_chemical_formula_weight         588.74
# Crystallisation: vapour diffusion of diethylether into acetonitrile solution
# solvent content assumed to be diethylether
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   29.1831(6)
_cell_length_b                   29.1831(6)
_cell_length_c                   23.3144(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17195.6(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      66.79

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_F_000             5598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.47
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52403
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         66.785
_diffrn_reflns_theta_full        66.785
_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             3402
_reflns_number_gt                2872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+13.0119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3402
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.059

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
O1 O 0.6667 0.94295(5) 0.5833 0.0442(4) Uani 1 2 d S T P . .
N1 N 0.6667 0.75219(6) 0.5833 0.0394(4) Uani 1 2 d S T P . .
C1 C 0.6667 0.89907(7) 0.5833 0.0356(4) Uani 1 2 d S T P . .
C2 C 0.63058(6) 0.85481(6) 0.61812(5) 0.0375(3) Uani 1 1 d . . . . .
C3 C 0.63162(6) 0.80812(6) 0.61802(6) 0.0416(4) Uani 1 1 d . . . . .
H3A H 0.6080 0.7798 0.6421 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6667 0.80191(7) 0.5833 0.0414(5) Uani 1 2 d S T P . .
C5 C 0.67329(6) 0.73207(6) 0.63406(6) 0.0400(3) Uani 1 1 d . . . . .
C6 C 0.67020(6) 0.68345(6) 0.63418(6) 0.0404(3) Uani 1 1 d . . . . .
H6A H 0.6705 0.6677 0.6697 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6667 0.65682(7) 0.5833 0.0386(4) Uani 1 2 d S T P . .
C8 C 0.6667 0.60626(7) 0.5833 0.0378(4) Uani 1 2 d S T P . .
C9 C 0.64605(7) 0.57163(6) 0.62986(6) 0.0456(4) Uani 1 1 d . . . . .
H9A H 0.6321 0.5807 0.6620 0.055 Uiso 1 1 calc R U . . .
C10 C 0.64599(8) 0.52421(7) 0.62917(7) 0.0539(4) Uani 1 1 d . . . . .
H10A H 0.6315 0.5006 0.6607 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6667 0.51072(8) 0.5833 0.0545(6) Uani 1 2 d S T P . .
H11A H 0.6667 0.4782 0.5833 0.065 Uiso 1 2 calc R U P . .
C12 C 0.59002(6) 0.85743(6) 0.65456(6) 0.0414(4) Uani 1 1 d . . . . .
C13 C 0.54762(8) 0.85851(9) 0.63031(8) 0.0639(5) Uani 1 1 d . . . . .
H13A H 0.5463 0.8615 0.5898 0.077 Uiso 1 1 calc R U . . .
C14 C 0.50684(9) 0.85539(10) 0.66354(9) 0.0744(6) Uani 1 1 d . . . . .
H14A H 0.4775 0.8552 0.6457 0.089 Uiso 1 1 calc R U . . .
C15 C 0.50880(8) 0.85249(8) 0.72236(9) 0.0680(5) Uani 1 1 d . . . . .
H15A H 0.4804 0.8492 0.7454 0.082 Uiso 1 1 calc R U . . .
C16 C 0.55222(10) 0.85449(10) 0.74713(8) 0.0783(6) Uani 1 1 d . . . . .
H16A H 0.5549 0.8546 0.7877 0.094 Uiso 1 1 calc R U . . .
C17 C 0.59237(8) 0.85632(9) 0.71365(7) 0.0648(5) Uani 1 1 d . . . . .
H17A H 0.6218 0.8568 0.7316 0.078 Uiso 1 1 calc R U . . .
C18 C 0.68637(6) 0.76361(6) 0.68790(6) 0.0427(4) Uani 1 1 d . . . . .
C19 C 0.72811(8) 0.81553(7) 0.69038(7) 0.0573(4) Uani 1 1 d . . . . .
H19A H 0.7482 0.8319 0.6569 0.069 Uiso 1 1 calc R U . . .
C20 C 0.74040(9) 0.84327(8) 0.74137(8) 0.0677(5) Uani 1 1 d . . . . .
H20A H 0.7692 0.8785 0.7430 0.081 Uiso 1 1 calc R U . . .
C21 C 0.71089(9) 0.81982(8) 0.79001(7) 0.0655(5) Uani 1 1 d . . . . .
H21A H 0.7188 0.8393 0.8248 0.079 Uiso 1 1 calc R U . . .
C22 C 0.67031(9) 0.76856(7) 0.78812(7) 0.0611(5) Uani 1 1 d . . . . .
H22A H 0.6502 0.7525 0.8217 0.073 Uiso 1 1 calc R U . . .
C23 C 0.65819(7) 0.73970(6) 0.73735(6) 0.0488(4) Uani 1 1 d . . . . .
H23A H 0.6307 0.7038 0.7366 0.059 Uiso 1 1 calc R U . . .


_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
O1 C1 1.281(2) . ?
N1 C5 1.3763(16) . ?
N1 C5 1.3765(16) 18_655 ?
N1 C4 1.451(3) . ?
C1 C2 1.4403(17) 18_655 ?
C1 C2 1.4403(17) . ?
C2 C3 1.378(2) . ?
C2 C12 1.490(2) . ?
C3 C4 1.3851(18) . ?
C3 H3A 0.9500 . ?
C4 C3 1.3851(18) 18_655 ?
C5 C6 1.376(2) . ?
C5 C18 1.4889(19) . ?
C6 C7 1.3928(17) . ?
C6 H6A 0.9500 . ?
C7 C6 1.3927(17) 18_655 ?
C7 C8 1.476(3) . ?
C8 C9 1.3970(18) . ?
C8 C9 1.3971(18) 18_655 ?
C9 C10 1.383(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(2) . ?
C10 H10A 0.9500 . ?
C11 C10 1.378(2) 18_655 ?
C11 H11A 0.9500 . ?
C12 C13 1.375(2) . ?
C12 C17 1.381(2) . ?
C13 C14 1.384(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.385(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.381(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
C5 N1 C5 120.43(17) . 18_655 ?
C5 N1 C4 119.78(8) . . ?
C5 N1 C4 119.79(8) 18_655 . ?
O1 C1 C2 122.08(9) . 18_655 ?
O1 C1 C2 122.08(9) . . ?
C2 C1 C2 115.84(17) 18_655 . ?
C3 C2 C1 121.20(13) . . ?
C3 C2 C12 117.54(13) . . ?
C1 C2 C12 121.24(13) . . ?
C2 C3 C4 120.87(14) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C3 119.99(19) 18_655 . ?
C3 C4 N1 120.00(9) 18_655 . ?
C3 C4 N1 120.01(9) . . ?
N1 C5 C6 119.39(13) . . ?
N1 C5 C18 120.53(13) . . ?
C6 C5 C18 120.01(12) . . ?
C5 C6 C7 121.46(13) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C6 117.22(18) 18_655 . ?
C6 C7 C8 121.38(9) 18_655 . ?
C6 C7 C8 121.39(9) . . ?
C9 C8 C9 118.95(19) . 18_655 ?
C9 C8 C7 120.53(9) . . ?
C9 C8 C7 120.53(9) 18_655 . ?
C10 C9 C8 119.95(15) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.89(16) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C10 119.4(2) 18_655 . ?
C10 C11 H11A 120.3 18_655 . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C17 117.82(15) . . ?
C13 C12 C2 120.92(14) . . ?
C17 C12 C2 121.19(14) . . ?
C12 C13 C14 121.49(18) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 120.04(19) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 118.96(17) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 120.75(18) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 120.78(18) . . ?
C12 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C23 C18 C19 119.32(14) . . ?
C23 C18 C5 119.10(14) . . ?
C19 C18 C5 121.48(14) . . ?
C20 C19 C18 120.22(17) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.11(18) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.00(16) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.54(16) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C18 C23 C22 119.73(16) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?

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
O1 C1 C2 C3 -179.24(10) . . . . ?
C2 C1 C2 C3 0.76(10) 18_655 . . . ?
O1 C1 C2 C12 2.08(14) . . . . ?
C2 C1 C2 C12 -177.92(14) 18_655 . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C12 C2 C3 C4 177.19(11) . . . . ?
C2 C3 C4 C3 0.77(10) . . . 18_655 ?
C2 C3 C4 N1 -179.23(10) . . . . ?
C5 N1 C4 C3 124.34(10) . . . 18_655 ?
C5 N1 C4 C3 -55.65(10) 18_655 . . 18_655 ?
C5 N1 C4 C3 -55.66(10) . . . . ?
C5 N1 C4 C3 124.34(10) 18_655 . . . ?
C5 N1 C5 C6 -3.72(10) 18_655 . . . ?
C4 N1 C5 C6 176.28(10) . . . . ?
C5 N1 C5 C18 173.22(16) 18_655 . . . ?
C4 N1 C5 C18 -6.78(16) . . . . ?
N1 C5 C6 C7 7.6(2) . . . . ?
C18 C5 C6 C7 -169.39(12) . . . . ?
C5 C6 C7 C6 -3.81(10) . . . 18_655 ?
C5 C6 C7 C8 176.19(10) . . . . ?
C6 C7 C8 C9 -150.04(11) 18_655 . . . ?
C6 C7 C8 C9 29.96(11) . . . . ?
C6 C7 C8 C9 29.96(11) 18_655 . . 18_655 ?
C6 C7 C8 C9 -150.04(11) . . . 18_655 ?
C9 C8 C9 C10 -0.39(12) 18_655 . . . ?
C7 C8 C9 C10 179.60(12) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C10 C11 C10 -0.40(12) . . . 18_655 ?
C3 C2 C12 C13 -109.13(18) . . . . ?
C1 C2 C12 C13 69.6(2) . . . . ?
C3 C2 C12 C17 67.8(2) . . . . ?
C1 C2 C12 C17 -113.50(17) . . . . ?
C17 C12 C13 C14 -3.8(3) . . . . ?
C2 C12 C13 C14 173.19(18) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C17 -3.7(4) . . . . ?
C13 C12 C17 C16 2.2(3) . . . . ?
C2 C12 C17 C16 -174.79(19) . . . . ?
C15 C16 C17 C12 1.5(4) . . . . ?
N1 C5 C18 C23 132.51(15) . . . . ?
C6 C5 C18 C23 -50.6(2) . . . . ?
N1 C5 C18 C19 -51.2(2) . . . . ?
C6 C5 C18 C19 125.77(17) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C5 C18 C19 C20 -177.91(17) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
C5 C18 C23 C22 179.41(15) . . . . ?
C21 C22 C23 C18 -2.1(3) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CCDC_1827185
_database_code_depnum_ccdc_archive 'CCDC 1827185'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP011
_cambridge_data_id               CH_B2_0017
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.4(C4 H8 O2)'
_chemical_formula_sum            'C46.6 H40.2 N O3.8'
_chemical_formula_weight         675.02
#Crystallisation: slow evaporation from ethylacetate solution
#Solvent content assumed to be ethylacetate

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   29.2539(11)
_cell_length_b                   29.2539(11)
_cell_length_c                   23.3293(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17290.2(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      4.17
_cell_measurement_theta_max      66.68

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             6429.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.58
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63518
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         66.953
_diffrn_reflns_theta_full        66.953
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3428
_reflns_number_gt                2756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+9.7286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3428
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.026

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
O1 O 0.6667 0.94308(4) 0.5833 0.0504(3) Uani 1 2 d S T P . .
N1 N 0.6667 0.75276(5) 0.5833 0.0456(4) Uani 1 2 d S T P . .
C1 C 0.6667 0.89930(6) 0.5833 0.0425(4) Uani 1 2 d S T P . .
C2 C 0.63083(5) 0.85520(5) 0.61821(5) 0.0443(3) Uani 1 1 d . . . . .
C3 C 0.63192(6) 0.80870(5) 0.61811(5) 0.0480(3) Uani 1 1 d . . . . .
H3A H 0.6085 0.7805 0.6423 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6667 0.80240(6) 0.5833 0.0479(5) Uani 1 2 d S T P . .
C5 C 0.67336(6) 0.73264(5) 0.63403(5) 0.0461(3) Uani 1 1 d . . . . .
C6 C 0.67034(6) 0.68422(5) 0.63408(5) 0.0464(3) Uani 1 1 d . . . . .
H6A H 0.6708 0.6686 0.6696 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6667 0.65762(6) 0.5833 0.0445(4) Uani 1 2 d S T P . .
C8 C 0.6667 0.60706(6) 0.5833 0.0434(4) Uani 1 2 d S T P . .
C9 C 0.64600(6) 0.57241(6) 0.62974(5) 0.0508(3) Uani 1 1 d . . . . .
H9A H 0.6320 0.5813 0.6618 0.061 Uiso 1 1 calc R U . . .
C10 C 0.64597(7) 0.52526(6) 0.62908(6) 0.0586(4) Uani 1 1 d . . . . .
H10A H 0.6315 0.5017 0.6606 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6667 0.51189(7) 0.5833 0.0598(5) Uani 1 2 d S T P . .
H11A H 0.6667 0.4794 0.5833 0.072 Uiso 1 2 calc R U P . .
C12 C 0.59057(6) 0.85795(5) 0.65480(6) 0.0483(3) Uani 1 1 d . . . . .
C13 C 0.54847(7) 0.85957(8) 0.63081(7) 0.0707(5) Uani 1 1 d . . . . .
H13A H 0.5471 0.8626 0.5904 0.085 Uiso 1 1 calc R U . . .
C14 C 0.50793(8) 0.85686(9) 0.66435(8) 0.0822(6) Uani 1 1 d . . . . .
H14A H 0.4787 0.8570 0.6468 0.099 Uiso 1 1 calc R U . . .
C15 C 0.51013(8) 0.85393(8) 0.72297(8) 0.0758(5) Uani 1 1 d . . . . .
H15A H 0.4821 0.8509 0.7461 0.091 Uiso 1 1 calc R U . . .
C16 C 0.55319(9) 0.85540(9) 0.74745(7) 0.0845(6) Uani 1 1 d . . . . .
H16A H 0.5560 0.8555 0.7880 0.101 Uiso 1 1 calc R U . . .
C17 C 0.59293(7) 0.85677(8) 0.71388(6) 0.0701(5) Uani 1 1 d . . . . .
H17A H 0.6222 0.8569 0.7317 0.084 Uiso 1 1 calc R U . . .
C18 C 0.68646(6) 0.76415(6) 0.68782(5) 0.0495(3) Uani 1 1 d . . . . .
C19 C 0.72766(7) 0.81598(6) 0.69039(6) 0.0640(4) Uani 1 1 d . . . . .
H19A H 0.7475 0.8326 0.6569 0.077 Uiso 1 1 calc R U . . .
C20 C 0.73990(9) 0.84354(7) 0.74143(7) 0.0755(5) Uani 1 1 d . . . . .
H20A H 0.7686 0.8788 0.7431 0.091 Uiso 1 1 calc R U . . .
C21 C 0.71063(9) 0.82002(7) 0.78990(7) 0.0743(5) Uani 1 1 d . . . . .
H21A H 0.7182 0.8395 0.8246 0.089 Uiso 1 1 calc R U . . .
C22 C 0.67057(8) 0.76856(7) 0.78813(6) 0.0687(5) Uani 1 1 d . . . . .
H22A H 0.6508 0.7523 0.8218 0.082 Uiso 1 1 calc R U . . .
C23 C 0.65861(7) 0.73995(6) 0.73742(6) 0.0557(4) Uani 1 1 d . . . . .
H23A H 0.6315 0.7040 0.7367 0.067 Uiso 1 1 calc R U . . .


_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
O1 C1 1.281(2) . ?
N1 C5 1.3780(15) . ?
N1 C5 1.3781(15) 18_655 ?
N1 C4 1.452(2) . ?
C1 C2 1.4397(17) . ?
C1 C2 1.4398(17) 18_655 ?
C2 C3 1.377(2) . ?
C2 C12 1.4889(19) . ?
C3 C4 1.3830(17) . ?
C3 H3A 0.9500 . ?
C4 C3 1.3830(17) 18_655 ?
C5 C6 1.3743(19) . ?
C5 C18 1.4893(18) . ?
C6 C7 1.3911(16) . ?
C6 H6A 0.9500 . ?
C7 C6 1.3912(16) 18_655 ?
C7 C8 1.479(3) . ?
C8 C9 1.3972(16) . ?
C8 C9 1.3973(16) 18_655 ?
C9 C10 1.379(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3767(19) . ?
C10 H10A 0.9500 . ?
C11 C10 1.3768(19) 18_655 ?
C11 H11A 0.9500 . ?
C12 C13 1.375(2) . ?
C12 C17 1.381(2) . ?
C13 C14 1.390(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.388(2) . ?
C18 C19 1.389(2) . ?
C19 C20 1.381(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.370(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
C5 N1 C5 120.23(16) . 18_655 ?
C5 N1 C4 119.88(8) . . ?
C5 N1 C4 119.89(8) 18_655 . ?
O1 C1 C2 122.13(8) . . ?
O1 C1 C2 122.13(8) . 18_655 ?
C2 C1 C2 115.74(17) . 18_655 ?
C3 C2 C1 121.21(13) . . ?
C3 C2 C12 117.65(12) . . ?
C1 C2 C12 121.13(12) . . ?
C2 C3 C4 120.95(13) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C3 119.92(18) 18_655 . ?
C3 C4 N1 120.04(9) 18_655 . ?
C3 C4 N1 120.04(9) . . ?
C6 C5 N1 119.43(12) . . ?
C6 C5 C18 120.07(11) . . ?
N1 C5 C18 120.42(12) . . ?
C5 C6 C7 121.53(12) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C6 117.24(17) . 18_655 ?
C6 C7 C8 121.38(9) . . ?
C6 C7 C8 121.38(9) 18_655 . ?
C9 C8 C9 118.79(18) . 18_655 ?
C9 C8 C7 120.61(9) . . ?
C9 C8 C7 120.61(9) 18_655 . ?
C10 C9 C8 120.05(13) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.82(15) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C10 119.5(2) . 18_655 ?
C10 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 18_655 . ?
C13 C12 C17 117.65(14) . . ?
C13 C12 C2 120.98(12) . . ?
C17 C12 C2 121.32(14) . . ?
C12 C13 C14 121.49(16) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 119.92(18) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 119.09(17) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 120.84(17) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 120.85(17) . . ?
C12 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C23 C18 C19 119.25(13) . . ?
C23 C18 C5 118.89(13) . . ?
C19 C18 C5 121.76(13) . . ?
C20 C19 C18 120.32(15) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.09(17) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.06(15) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.46(15) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 C22 119.72(15) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?

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
O1 C1 C2 C3 -179.19(9) . . . . ?
C2 C1 C2 C3 0.81(9) 18_655 . . . ?
O1 C1 C2 C12 2.02(13) . . . . ?
C2 C1 C2 C12 -177.98(13) 18_655 . . . ?
C1 C2 C3 C4 -1.64(18) . . . . ?
C12 C2 C3 C4 177.19(10) . . . . ?
C2 C3 C4 C3 0.82(9) . . . 18_655 ?
C2 C3 C4 N1 -179.17(9) . . . . ?
C5 N1 C4 C3 124.50(9) . . . 18_655 ?
C5 N1 C4 C3 -55.50(9) 18_655 . . 18_655 ?
C5 N1 C4 C3 -55.50(9) . . . . ?
C5 N1 C4 C3 124.50(9) 18_655 . . . ?
C5 N1 C5 C6 -3.65(10) 18_655 . . . ?
C4 N1 C5 C6 176.36(10) . . . . ?
C5 N1 C5 C18 173.28(15) 18_655 . . . ?
C4 N1 C5 C18 -6.71(15) . . . . ?
N1 C5 C6 C7 7.4(2) . . . . ?
C18 C5 C6 C7 -169.51(12) . . . . ?
C5 C6 C7 C6 -3.74(10) . . . 18_655 ?
C5 C6 C7 C8 176.26(10) . . . . ?
C6 C7 C8 C9 30.30(10) . . . . ?
C6 C7 C8 C9 -149.70(10) 18_655 . . . ?
C6 C7 C8 C9 -149.70(10) . . . 18_655 ?
C6 C7 C8 C9 30.30(10) 18_655 . . 18_655 ?
C9 C8 C9 C10 -0.36(11) 18_655 . . . ?
C7 C8 C9 C10 179.64(11) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C10 -0.37(11) . . . 18_655 ?
C3 C2 C12 C13 -109.88(17) . . . . ?
C1 C2 C12 C13 68.96(18) . . . . ?
C3 C2 C12 C17 67.4(2) . . . . ?
C1 C2 C12 C17 -113.74(16) . . . . ?
C17 C12 C13 C14 -3.9(3) . . . . ?
C2 C12 C13 C14 173.54(17) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C17 -3.7(3) . . . . ?
C13 C12 C17 C16 2.2(3) . . . . ?
C2 C12 C17 C16 -175.18(17) . . . . ?
C15 C16 C17 C12 1.5(3) . . . . ?
C6 C5 C18 C23 -50.0(2) . . . . ?
N1 C5 C18 C23 133.11(14) . . . . ?
C6 C5 C18 C19 126.26(16) . . . . ?
N1 C5 C18 C19 -50.6(2) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C5 C18 C19 C20 -177.82(16) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 2.5(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C19 C18 C23 C22 3.1(2) . . . . ?
C5 C18 C23 C22 179.44(14) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_b2_0019
_database_code_depnum_ccdc_archive 'CCDC 1827187'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP031
_cambridge_data_id               CH_B2_0019
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.25(H2 O), 0.625(C H Cl3)'
_chemical_formula_sum            'C41.62 H32.12 Cl1.88 N O2.25'
_chemical_formula_weight         648.78
# Crystallisation: vapour diffusion of hexane into chloroform solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.3190(5)
_cell_length_b                   19.9637(7)
_cell_length_c                   21.9686(8)
_cell_angle_alpha                100.2942(18)
_cell_angle_beta                 91.2541(16)
_cell_angle_gamma                115.3822(15)
_cell_volume                     6710.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      67.03

_exptl_crystal_description       lath
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.946
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87157
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_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         2.505
_diffrn_reflns_theta_max         67.410
_diffrn_reflns_theta_full        67.410
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             23781
_reflns_number_gt                18380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The geometry of the chloroform molecules was restrained: the C---Cl bond
lengths were refined as a free variable and the Cl...Cl distances were
restrained to be 1.633 times that free variable. The site occupancies of
the three molecules were refined to give: 0.94280   0.75948   0.72380.
In the final cycles of refinement, these were constrained to 1.0  0.75  0.75.

The water molecules were all refined with full site occupancy. The H atoms
were placed so as to form a reasonable H-bond network. The "ladder" structure
around the inversion centre is clear, and the "hanging" H atoms (H2W) make a
reasonable contact to the adjacent ring. Water molecule O3W is clearly
associated with O1D, but its other H atom is difficult to place.

The residual electron density is associated with the chloroform molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+10.9182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23781
_refine_ls_number_parameters     1703
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.996
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.072

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.88014(14) 0.77813(12) 0.87370(11) 0.0298(5) Uani 1 1 d . . . . .
N1A N 0.80584(15) 0.47106(14) 0.83315(12) 0.0219(5) Uani 1 1 d . . . . .
C1A C 0.8652(2) 0.70802(17) 0.86612(14) 0.0247(6) Uani 1 1 d . . . . .
C2A C 0.9317(2) 0.68320(17) 0.86422(15) 0.0243(6) Uani 1 1 d . . . . .
C3A C 0.91107(19) 0.60629(17) 0.85475(14) 0.0237(6) Uani 1 1 d . . . . .
H3A H 0.9560 0.5909 0.8535 0.028 Uiso 1 1 calc R U . . .
C4A C 0.8267(2) 0.55194(17) 0.84713(15) 0.0238(6) Uani 1 1 d . . . . .
C5A C 0.76033(19) 0.57326(18) 0.84992(15) 0.0251(7) Uani 1 1 d . . . . .
H5A H 0.7025 0.5357 0.8458 0.030 Uiso 1 1 calc R U . . .
C6A C 0.7778(2) 0.64880(18) 0.85861(15) 0.0248(6) Uani 1 1 d . . . . .
C7A C 0.82845(19) 0.43945(17) 0.77979(15) 0.0231(6) Uani 1 1 d . . . . .
C8A C 0.80265(19) 0.36212(17) 0.76584(15) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.8200 0.3408 0.7297 0.028 Uiso 1 1 calc R U . . .
C9A C 0.75198(18) 0.31456(17) 0.80319(15) 0.0225(6) Uani 1 1 d . . . . .
C10A C 0.73092(19) 0.34899(18) 0.85681(15) 0.0248(6) Uani 1 1 d . . . . .
H10A H 0.6963 0.3184 0.8834 0.030 Uiso 1 1 calc R U . . .
C11A C 0.75892(18) 0.42615(17) 0.87228(15) 0.0231(6) Uani 1 1 d . . . . .
C12A C 0.72273(19) 0.23186(18) 0.78739(15) 0.0243(6) Uani 1 1 d . . . . .
C13A C 0.7721(2) 0.20139(19) 0.75425(16) 0.0296(7) Uani 1 1 d . . . . .
H13A H 0.8249 0.2340 0.7416 0.036 Uiso 1 1 calc R U . . .
C14A C 0.7439(2) 0.1233(2) 0.73970(17) 0.0346(8) Uani 1 1 d . . . . .
H14A H 0.7777 0.1026 0.7173 0.042 Uiso 1 1 calc R U . . .
C15A C 0.6669(2) 0.07581(19) 0.75776(17) 0.0335(8) Uani 1 1 d . . . . .
H15A H 0.6472 0.0224 0.7470 0.040 Uiso 1 1 calc R U . . .
C16A C 0.6184(2) 0.10580(19) 0.79151(16) 0.0302(7) Uani 1 1 d . . . . .
H16A H 0.5660 0.0730 0.8046 0.036 Uiso 1 1 calc R U . . .
C17A C 0.6459(2) 0.18335(18) 0.80629(15) 0.0249(6) Uani 1 1 d . . . . .
H17A H 0.6123 0.2037 0.8294 0.030 Uiso 1 1 calc R U . . .
C18A C 1.0242(2) 0.73801(18) 0.87165(16) 0.0268(7) Uani 1 1 d . . . . .
C19A C 1.0826(2) 0.7193(2) 0.83853(18) 0.0328(7) Uani 1 1 d . . . . .
H19A H 1.0623 0.6721 0.8098 0.039 Uiso 1 1 calc R U . . .
C20A C 1.1698(2) 0.7683(2) 0.8467(2) 0.0413(9) Uani 1 1 d . . . . .
H20A H 1.2086 0.7542 0.8241 0.050 Uiso 1 1 calc R U . . .
C21A C 1.2006(2) 0.8378(2) 0.8878(2) 0.0466(10) Uani 1 1 d . . . . .
H21A H 1.2601 0.8715 0.8933 0.056 Uiso 1 1 calc R U . . .
C22A C 1.1440(2) 0.8576(2) 0.9206(2) 0.0431(9) Uani 1 1 d . . . . .
H22A H 1.1647 0.9056 0.9482 0.052 Uiso 1 1 calc R U . . .
C23A C 1.0570(2) 0.80823(19) 0.91379(17) 0.0334(8) Uani 1 1 d . . . . .
H23A H 1.0192 0.8221 0.9379 0.040 Uiso 1 1 calc R U . . .
C24A C 0.88031(19) 0.48631(18) 0.73637(15) 0.0250(6) Uani 1 1 d . . . . .
C25A C 0.9488(2) 0.4729(2) 0.71638(17) 0.0314(7) Uani 1 1 d . . . . .
H25A H 0.9620 0.4371 0.7318 0.038 Uiso 1 1 calc R U . . .
C26A C 0.9984(2) 0.5118(2) 0.67376(19) 0.0425(9) Uani 1 1 d . . . . .
H26A H 1.0456 0.5028 0.6605 0.051 Uiso 1 1 calc R U . . .
C27A C 0.9791(3) 0.5633(2) 0.6507(2) 0.0456(10) Uani 1 1 d . . . . .
H27A H 1.0134 0.5902 0.6220 0.055 Uiso 1 1 calc R U . . .
C28A C 0.9098(2) 0.5758(2) 0.66946(19) 0.0404(9) Uani 1 1 d . . . . .
H28A H 0.8960 0.6107 0.6529 0.048 Uiso 1 1 calc R U . . .
C29A C 0.8607(2) 0.53793(19) 0.71197(17) 0.0313(7) Uani 1 1 d . . . . .
H29A H 0.8134 0.5470 0.7247 0.038 Uiso 1 1 calc R U . . .
C30A C 0.7042(2) 0.66880(18) 0.85985(17) 0.0288(7) Uani 1 1 d . . . . .
C31A C 0.6543(2) 0.6597(2) 0.9088(2) 0.0423(9) Uani 1 1 d . . . . .
H31A H 0.6678 0.6414 0.9426 0.051 Uiso 1 1 calc R U . . .
C32A C 0.5848(3) 0.6770(3) 0.9093(3) 0.0596(13) Uani 1 1 d . . . . .
H32A H 0.5520 0.6713 0.9437 0.071 Uiso 1 1 calc R U . . .
C33A C 0.5627(3) 0.7023(3) 0.8602(3) 0.0602(13) Uani 1 1 d . . . . .
H33A H 0.5145 0.7133 0.8604 0.072 Uiso 1 1 calc R U . . .
C34A C 0.6116(3) 0.7113(3) 0.8108(3) 0.0589(12) Uani 1 1 d . . . . .
H34A H 0.5967 0.7282 0.7765 0.071 Uiso 1 1 calc R U . . .
C35A C 0.6830(3) 0.6955(2) 0.8111(2) 0.0445(9) Uani 1 1 d . . . . .
H35A H 0.7173 0.7032 0.7775 0.053 Uiso 1 1 calc R U . . .
C36A C 0.7421(2) 0.45972(17) 0.93369(15) 0.0244(6) Uani 1 1 d . . . . .
C37A C 0.6579(2) 0.4364(2) 0.94755(17) 0.0360(8) Uani 1 1 d . . . . .
H37A H 0.6115 0.4037 0.9166 0.043 Uiso 1 1 calc R U . . .
C38A C 0.6419(3) 0.4612(2) 1.00707(19) 0.0445(9) Uani 1 1 d . . . . .
H38A H 0.5843 0.4471 1.0164 0.053 Uiso 1 1 calc R U . . .
C39A C 0.7097(3) 0.5066(2) 1.05270(17) 0.0392(8) Uani 1 1 d . . . . .
H39A H 0.6984 0.5230 1.0934 0.047 Uiso 1 1 calc R U . . .
C40A C 0.7929(2) 0.5279(2) 1.03957(17) 0.0366(8) Uani 1 1 d . . . . .
H40A H 0.8392 0.5578 1.0714 0.044 Uiso 1 1 calc R U . . .
C41A C 0.8096(2) 0.50571(19) 0.97948(16) 0.0306(7) Uani 1 1 d . . . . .
H41A H 0.8673 0.5221 0.9699 0.037 Uiso 1 1 calc R U . . .
O1B O 0.37261(13) 0.15269(13) 0.77568(10) 0.0265(5) Uani 1 1 d . . . . .
N1B N 0.01999(15) 0.03168(14) 0.79152(12) 0.0214(5) Uani 1 1 d . . . . .
C1B C 0.29094(19) 0.12169(17) 0.77650(14) 0.0216(6) Uani 1 1 d . . . . .
C2B C 0.2523(2) 0.08311(18) 0.82575(14) 0.0241(6) Uani 1 1 d . . . . .
C3B C 0.16483(19) 0.05262(18) 0.82876(15) 0.0245(6) Uani 1 1 d . . . . .
H3B H 0.1409 0.0278 0.8616 0.029 Uiso 1 1 calc R U . . .
C4B C 0.11149(19) 0.05825(17) 0.78358(14) 0.0229(6) Uani 1 1 d . . . . .
C5B C 0.14441(19) 0.09230(17) 0.73458(14) 0.0219(6) Uani 1 1 d . . . . .
H5B H 0.1066 0.0953 0.7043 0.026 Uiso 1 1 calc R U . . .
C6B C 0.23242(18) 0.12242(16) 0.72869(14) 0.0199(6) Uani 1 1 d . . . . .
C7B C -0.00489(19) 0.07797(17) 0.83114(14) 0.0230(6) Uani 1 1 d . . . . .
C8B C -0.0907(2) 0.05432(18) 0.83951(15) 0.0256(7) Uani 1 1 d . . . . .
H8B H -0.1076 0.0877 0.8659 0.031 Uiso 1 1 calc R U . . .
C9B C -0.15314(19) -0.01722(18) 0.81019(14) 0.0225(6) Uani 1 1 d . . . . .
C10B C -0.1240(2) -0.06435(18) 0.77321(15) 0.0252(6) Uani 1 1 d . . . . .
H10B H -0.1642 -0.1145 0.7542 0.030 Uiso 1 1 calc R U . . .
C11B C -0.03913(19) -0.04029(17) 0.76351(14) 0.0229(6) Uani 1 1 d . . . . .
C12B C -0.24526(19) -0.04121(18) 0.81756(15) 0.0239(6) Uani 1 1 d . . . . .
C13B C -0.2715(2) -0.0086(2) 0.86942(16) 0.0299(7) Uani 1 1 d . . . . .
H13B H -0.2299 0.0282 0.9018 0.036 Uiso 1 1 calc R U . . .
C14B C -0.3579(2) -0.0295(2) 0.87384(17) 0.0364(8) Uani 1 1 d . . . . .
H14B H -0.3753 -0.0070 0.9093 0.044 Uiso 1 1 calc R U . . .
C15B C -0.4188(2) -0.0826(2) 0.82747(18) 0.0367(8) Uani 1 1 d . . . . .
H15B H -0.4780 -0.0963 0.8308 0.044 Uiso 1 1 calc R U . . .
C16B C -0.3942(2) -0.1163(2) 0.77591(18) 0.0342(8) Uani 1 1 d . . . . .
H16B H -0.4363 -0.1535 0.7440 0.041 Uiso 1 1 calc R U . . .
C17B C -0.3080(2) -0.09556(18) 0.77107(16) 0.0272(7) Uani 1 1 d . . . . .
H17B H -0.2912 -0.1186 0.7356 0.033 Uiso 1 1 calc R U . . .
C18B C 0.3080(2) 0.07576(19) 0.87404(15) 0.0281(7) Uani 1 1 d . . . . .
C19B C 0.2980(2) 0.0932(3) 0.93689(18) 0.0444(10) Uani 1 1 d . . . . .
H19B H 0.2576 0.1122 0.9488 0.053 Uiso 1 1 calc R U . . .
C20B C 0.3469(3) 0.0831(4) 0.9821(2) 0.0651(15) Uani 1 1 d . . . . .
H20B H 0.3400 0.0954 1.0248 0.078 Uiso 1 1 calc R U . . .
C21B C 0.4051(3) 0.0551(3) 0.9655(2) 0.0585(13) Uani 1 1 d . . . . .
H21B H 0.4377 0.0474 0.9965 0.070 Uiso 1 1 calc R U . . .
C22B C 0.4161(2) 0.0384(3) 0.90386(19) 0.0431(9) Uani 1 1 d . . . . .
H22B H 0.4566 0.0194 0.8923 0.052 Uiso 1 1 calc R U . . .
C23B C 0.3687(2) 0.0492(2) 0.85859(17) 0.0323(7) Uani 1 1 d . . . . .
H23B H 0.3776 0.0382 0.8162 0.039 Uiso 1 1 calc R U . . .
C24B C 0.06102(19) 0.15179(18) 0.86698(15) 0.0243(6) Uani 1 1 d . . . . .
C25B C 0.0838(2) 0.1571(2) 0.92927(17) 0.0364(8) Uani 1 1 d . . . . .
H25B H 0.0585 0.1138 0.9473 0.044 Uiso 1 1 calc R U . . .
C26B C 0.1436(3) 0.2256(2) 0.96531(18) 0.0427(9) Uani 1 1 d . . . . .
H26B H 0.1600 0.2291 1.0078 0.051 Uiso 1 1 calc R U . . .
C27B C 0.1792(2) 0.2887(2) 0.93879(18) 0.0375(8) Uani 1 1 d . . . . .
H27B H 0.2204 0.3356 0.9631 0.045 Uiso 1 1 calc R U . . .
C28B C 0.1551(2) 0.2840(2) 0.87701(18) 0.0359(8) Uani 1 1 d . . . . .
H28B H 0.1786 0.3279 0.8595 0.043 Uiso 1 1 calc R U . . .
C29B C 0.0970(2) 0.21564(19) 0.84074(16) 0.0309(7) Uani 1 1 d . . . . .
H29B H 0.0817 0.2122 0.7981 0.037 Uiso 1 1 calc R U . . .
C30B C 0.26383(18) 0.15267(17) 0.67227(14) 0.0206(6) Uani 1 1 d . . . . .
C31B C 0.2104(2) 0.12437(18) 0.61583(15) 0.0248(6) Uani 1 1 d . . . . .
H31B H 0.1540 0.0850 0.6137 0.030 Uiso 1 1 calc R U . . .
C32B C 0.2384(2) 0.1527(2) 0.56268(15) 0.0301(7) Uani 1 1 d . . . . .
H32B H 0.2006 0.1330 0.5252 0.036 Uiso 1 1 calc R U . . .
C33B C 0.3206(2) 0.2091(2) 0.56396(16) 0.0308(7) Uani 1 1 d . . . . .
H33B H 0.3397 0.2279 0.5275 0.037 Uiso 1 1 calc R U . . .
C34B C 0.3749(2) 0.23796(18) 0.61935(16) 0.0282(7) Uani 1 1 d . . . . .
H34B H 0.4316 0.2767 0.6208 0.034 Uiso 1 1 calc R U . . .
C35B C 0.34669(19) 0.21041(18) 0.67278(15) 0.0244(6) Uani 1 1 d . . . . .
H35B H 0.3845 0.2312 0.7103 0.029 Uiso 1 1 calc R U . . .
C36B C -0.01039(19) -0.09308(18) 0.72540(15) 0.0252(7) Uani 1 1 d . . . . .
C37B C 0.0138(2) -0.0858(2) 0.66613(16) 0.0323(7) Uani 1 1 d . . . . .
H37B H 0.0154 -0.0446 0.6494 0.039 Uiso 1 1 calc R U . . .
C38B C 0.0356(2) -0.1395(2) 0.63156(18) 0.0414(9) Uani 1 1 d . . . . .
H38B H 0.0516 -0.1353 0.5908 0.050 Uiso 1 1 calc R U . . .
C39B C 0.0342(3) -0.1985(2) 0.6562(2) 0.0464(10) Uani 1 1 d . . . . .
H39B H 0.0509 -0.2340 0.6328 0.056 Uiso 1 1 calc R U . . .
C40B C 0.0090(3) -0.2069(2) 0.7141(2) 0.0470(10) Uani 1 1 d . . . . .
H40B H 0.0072 -0.2485 0.7303 0.056 Uiso 1 1 calc R U . . .
C41B C -0.0139(3) -0.1546(2) 0.74911(18) 0.0377(8) Uani 1 1 d . . . . .
H41B H -0.0320 -0.1606 0.7891 0.045 Uiso 1 1 calc R U . . .
O1C O 0.44100(15) 0.70761(12) 0.57283(12) 0.0343(5) Uani 1 1 d . . . . .
N1C N 0.51891(15) 1.01385(14) 0.62141(12) 0.0203(5) Uani 1 1 d . . . . .
C1C C 0.46039(19) 0.77792(17) 0.57973(14) 0.0229(6) Uani 1 1 d . . . . .
C2C C 0.39723(19) 0.80435(17) 0.56534(14) 0.0230(6) Uani 1 1 d . . . . .
C3C C 0.41887(19) 0.88104(17) 0.57722(14) 0.0230(6) Uani 1 1 d . . . . .
H3C H 0.3775 0.8976 0.5665 0.028 Uiso 1 1 calc R U . . .
C4C C 0.50046(19) 0.93409(16) 0.60467(14) 0.0210(6) Uani 1 1 d . . . . .
C5C C 0.56338(18) 0.91174(17) 0.61718(14) 0.0208(6) Uani 1 1 d . . . . .
H5C H 0.6190 0.9488 0.6355 0.025 Uiso 1 1 calc R U . . .
C6C C 0.54640(19) 0.83582(17) 0.60328(14) 0.0208(6) Uani 1 1 d . . . . .
C7C C 0.46974(18) 1.03612(17) 0.66099(14) 0.0205(6) Uani 1 1 d . . . . .
C8C C 0.48770(18) 1.11158(17) 0.67812(14) 0.0216(6) Uani 1 1 d . . . . .
H8C H 0.4525 1.1260 0.7048 0.026 Uiso 1 1 calc R U . . .
C9C C 0.55687(19) 1.16746(17) 0.65698(14) 0.0213(6) Uani 1 1 d . . . . .
C10C C 0.60403(19) 1.14278(17) 0.61659(15) 0.0241(6) Uani 1 1 d . . . . .
H10C H 0.6506 1.1793 0.6007 0.029 Uiso 1 1 calc R U . . .
C11C C 0.58625(19) 1.06723(17) 0.59836(14) 0.0223(6) Uani 1 1 d . . . . .
C12C C 0.57985(18) 1.24904(17) 0.67767(14) 0.0213(6) Uani 1 1 d . . . . .
C13C C 0.55529(18) 1.27607(18) 0.73318(15) 0.0234(6) Uani 1 1 d . . . . .
H13C H 0.5218 1.2415 0.7576 0.028 Uiso 1 1 calc R U . . .
C14C C 0.57930(19) 1.35281(18) 0.75305(16) 0.0264(7) Uani 1 1 d . . . . .
H14C H 0.5622 1.3707 0.7909 0.032 Uiso 1 1 calc R U . . .
C15C C 0.6286(2) 1.40379(18) 0.71744(17) 0.0287(7) Uani 1 1 d . . . . .
H15C H 0.6460 1.4565 0.7314 0.034 Uiso 1 1 calc R U . . .
C16C C 0.6522(2) 1.37767(19) 0.66207(17) 0.0313(7) Uani 1 1 d . . . . .
H16C H 0.6847 1.4123 0.6374 0.038 Uiso 1 1 calc R U . . .
C17C C 0.6285(2) 1.30107(18) 0.64225(16) 0.0278(7) Uani 1 1 d . . . . .
H17C H 0.6455 1.2836 0.6042 0.033 Uiso 1 1 calc R U . . .
C18C C 0.30713(19) 0.74879(18) 0.54086(15) 0.0246(6) Uani 1 1 d . . . . .
C19C C 0.2390(2) 0.7660(2) 0.5567(2) 0.0416(9) Uani 1 1 d . . . . .
H19C H 0.2503 0.8126 0.5840 0.050 Uiso 1 1 calc R U . . .
C20C C 0.1550(2) 0.7157(3) 0.5330(2) 0.0566(12) Uani 1 1 d . . . . .
H20C H 0.1096 0.7290 0.5431 0.068 Uiso 1 1 calc R U . . .
C21C C 0.1366(2) 0.6466(2) 0.4948(2) 0.0496(11) Uani 1 1 d . . . . .
H21C H 0.0787 0.6118 0.4798 0.060 Uiso 1 1 calc R U . . .
C22C C 0.2026(2) 0.6286(2) 0.47872(18) 0.0378(8) Uani 1 1 d . . . . .
H22C H 0.1905 0.5815 0.4520 0.045 Uiso 1 1 calc R U . . .
C23C C 0.2868(2) 0.67911(18) 0.50140(15) 0.0273(7) Uani 1 1 d . . . . .
H23C H 0.3318 0.6659 0.4898 0.033 Uiso 1 1 calc R U . . .
C24C C 0.39654(19) 0.98012(17) 0.68689(14) 0.0226(6) Uani 1 1 d . . . . .
C25C C 0.32011(19) 0.98647(18) 0.68511(14) 0.0240(6) Uani 1 1 d . . . . .
H25C H 0.3158 1.0244 0.6666 0.029 Uiso 1 1 calc R U . . .
C26C C 0.2498(2) 0.93826(19) 0.70995(16) 0.0303(7) Uani 1 1 d . . . . .
H26C H 0.1974 0.9428 0.7081 0.036 Uiso 1 1 calc R U . . .
C27C C 0.2565(2) 0.8835(2) 0.73742(18) 0.0381(8) Uani 1 1 d . . . . .
H27C H 0.2082 0.8495 0.7537 0.046 Uiso 1 1 calc R U . . .
C28C C 0.3332(2) 0.8781(2) 0.74122(18) 0.0372(8) Uani 1 1 d . . . . .
H28C H 0.3378 0.8415 0.7614 0.045 Uiso 1 1 calc R U . . .
C29C C 0.4039(2) 0.92568(19) 0.71581(16) 0.0293(7) Uani 1 1 d . . . . .
H29C H 0.4563 0.9213 0.7180 0.035 Uiso 1 1 calc R U . . .
C30C C 0.61699(19) 0.81470(17) 0.61377(14) 0.0212(6) Uani 1 1 d . . . . .
C31C C 0.7010(2) 0.86066(18) 0.60233(15) 0.0254(7) Uani 1 1 d . . . . .
H31C H 0.7116 0.9044 0.5861 0.031 Uiso 1 1 calc R U . . .
C32C C 0.7685(2) 0.8437(2) 0.61418(16) 0.0315(7) Uani 1 1 d . . . . .
H32C H 0.8245 0.8758 0.6058 0.038 Uiso 1 1 calc R U . . .
C33C C 0.7557(2) 0.7805(2) 0.63822(17) 0.0329(8) Uani 1 1 d . . . . .
H33C H 0.8024 0.7696 0.6473 0.039 Uiso 1 1 calc R U . . .
C34C C 0.6732(2) 0.73386(19) 0.64864(18) 0.0348(8) Uani 1 1 d . . . . .
H34C H 0.6631 0.6899 0.6644 0.042 Uiso 1 1 calc R U . . .
C35C C 0.6050(2) 0.75002(18) 0.63650(16) 0.0285(7) Uani 1 1 d . . . . .
H35C H 0.5489 0.7166 0.6437 0.034 Uiso 1 1 calc R U . . .
C36C C 0.6400(2) 1.04642(17) 0.55441(15) 0.0237(6) Uani 1 1 d . . . . .
C37C C 0.7278(2) 1.09691(18) 0.56183(16) 0.0279(7) Uani 1 1 d . . . . .
H37C H 0.7505 1.1393 0.5957 0.033 Uiso 1 1 calc R U . . .
C38C C 0.7811(2) 1.0850(2) 0.51995(17) 0.0334(8) Uani 1 1 d . . . . .
H38C H 0.8403 1.1199 0.5248 0.040 Uiso 1 1 calc R U . . .
C39C C 0.7492(2) 1.0229(2) 0.47102(17) 0.0355(8) Uani 1 1 d . . . . .
H39C H 0.7863 1.0150 0.4424 0.043 Uiso 1 1 calc R U . . .
C40C C 0.6631(2) 0.97212(19) 0.46385(16) 0.0303(7) Uani 1 1 d . . . . .
H40C H 0.6415 0.9288 0.4307 0.036 Uiso 1 1 calc R U . . .
C41C C 0.6080(2) 0.98391(18) 0.50466(15) 0.0243(6) Uani 1 1 d . . . . .
H41C H 0.5486 0.9496 0.4988 0.029 Uiso 1 1 calc R U . . .
O1D O -0.03041(14) 0.28243(15) 0.71936(12) 0.0368(6) Uani 1 1 d . . . . .
N1D N 0.30730(15) 0.38849(14) 0.67116(12) 0.0223(5) Uani 1 1 d . . . . .
C1D C 0.04938(19) 0.30319(18) 0.71539(15) 0.0255(7) Uani 1 1 d . . . . .
C2D C 0.11484(19) 0.37525(18) 0.75107(15) 0.0241(6) Uani 1 1 d . . . . .
C3D C 0.19995(19) 0.40082(18) 0.73863(15) 0.0236(6) Uani 1 1 d . . . . .
H3D H 0.2420 0.4487 0.7608 0.028 Uiso 1 1 calc R U . . .
C4D C 0.22386(18) 0.35680(17) 0.69404(15) 0.0229(6) Uani 1 1 d . . . . .
C5D C 0.16526(19) 0.28478(17) 0.66438(15) 0.0241(6) Uani 1 1 d . . . . .
H5D H 0.1840 0.2541 0.6364 0.029 Uiso 1 1 calc R U . . .
C6D C 0.07994(19) 0.25679(18) 0.67479(15) 0.0257(7) Uani 1 1 d . . . . .
C7D C 0.38305(19) 0.41526(17) 0.70862(15) 0.0231(6) Uani 1 1 d . . . . .
C8D C 0.46000(19) 0.44517(17) 0.68276(15) 0.0243(6) Uani 1 1 d . . . . .
H8D H 0.5125 0.4672 0.7093 0.029 Uiso 1 1 calc R U . . .
C9D C 0.46295(19) 0.44400(17) 0.61965(15) 0.0244(6) Uani 1 1 d . . . . .
C10D C 0.38460(19) 0.41522(17) 0.58280(15) 0.0240(6) Uani 1 1 d . . . . .
H10D H 0.3840 0.4124 0.5392 0.029 Uiso 1 1 calc R U . . .
C11D C 0.30798(19) 0.39081(17) 0.60871(15) 0.0240(6) Uani 1 1 d . . . . .
C12D C 0.54526(19) 0.47083(18) 0.59252(16) 0.0249(7) Uani 1 1 d . . . . .
C13D C 0.6178(2) 0.53197(18) 0.62646(17) 0.0295(7) Uani 1 1 d . . . . .
H13D H 0.6134 0.5573 0.6662 0.035 Uiso 1 1 calc R U . . .
C14D C 0.6963(2) 0.5559(2) 0.60256(18) 0.0340(8) Uani 1 1 d . . . . .
H14D H 0.7454 0.5981 0.6256 0.041 Uiso 1 1 calc R U . . .
C15D C 0.7030(2) 0.5182(2) 0.54496(18) 0.0342(8) Uani 1 1 d . . . . .
H15D H 0.7571 0.5342 0.5289 0.041 Uiso 1 1 calc R U . . .
C16D C 0.6318(2) 0.4577(2) 0.51088(18) 0.0334(8) Uani 1 1 d . . . . .
H16D H 0.6368 0.4321 0.4714 0.040 Uiso 1 1 calc R U . . .
C17D C 0.5526(2) 0.43416(19) 0.53435(16) 0.0300(7) Uani 1 1 d . . . . .
H17D H 0.5033 0.3929 0.5106 0.036 Uiso 1 1 calc R U . . .
C18D C 0.0898(2) 0.42309(19) 0.79828(15) 0.0268(7) Uani 1 1 d . . . . .
C19D C 0.1341(2) 0.5023(2) 0.81056(17) 0.0334(8) Uani 1 1 d . . . . .
H19D H 0.1800 0.5259 0.7872 0.040 Uiso 1 1 calc R U . . .
C20D C 0.1123(3) 0.5469(2) 0.85607(19) 0.0445(9) Uani 1 1 d . . . . .
H20D H 0.1440 0.6005 0.8642 0.053 Uiso 1 1 calc R U . . .
C21D C 0.0444(3) 0.5133(3) 0.88957(19) 0.0488(11) Uani 1 1 d . . . . .
H21D H 0.0289 0.5438 0.9205 0.059 Uiso 1 1 calc R U . . .
C22D C -0.0009(3) 0.4354(3) 0.87789(18) 0.0428(9) Uani 1 1 d . . . . .
H22D H -0.0479 0.4123 0.9006 0.051 Uiso 1 1 calc R U . . .
C23D C 0.0218(2) 0.3906(2) 0.83319(16) 0.0344(8) Uani 1 1 d . . . . .
H23D H -0.0093 0.3370 0.8261 0.041 Uiso 1 1 calc R U . . .
C24D C 0.38698(19) 0.40756(19) 0.77431(15) 0.0262(7) Uani 1 1 d . . . . .
C25D C 0.4484(2) 0.4677(2) 0.81795(17) 0.0333(8) Uani 1 1 d . . . . .
H25D H 0.4791 0.5155 0.8071 0.040 Uiso 1 1 calc R U . . .
C26D C 0.4650(2) 0.4583(2) 0.87707(18) 0.0412(9) Uani 1 1 d . . . . .
H26D H 0.5065 0.4997 0.9067 0.049 Uiso 1 1 calc R U . . .
C27D C 0.4210(3) 0.3885(3) 0.89285(18) 0.0439(9) Uani 1 1 d . . . . .
H27D H 0.4335 0.3817 0.9330 0.053 Uiso 1 1 calc R U . . .
C28D C 0.3596(2) 0.3293(2) 0.85075(18) 0.0385(8) Uani 1 1 d . . . . .
H28D H 0.3295 0.2817 0.8620 0.046 Uiso 1 1 calc R U . . .
C29D C 0.3408(2) 0.3380(2) 0.79176(16) 0.0293(7) Uani 1 1 d . . . . .
H29D H 0.2968 0.2970 0.7633 0.035 Uiso 1 1 calc R U . . .
C30D C 0.02013(19) 0.17922(18) 0.64118(16) 0.0263(7) Uani 1 1 d . . . . .
C31D C 0.0297(2) 0.15297(19) 0.57976(17) 0.0309(7) Uani 1 1 d . . . . .
H31D H 0.0712 0.1868 0.5585 0.037 Uiso 1 1 calc R U . . .
C32D C -0.0204(2) 0.0783(2) 0.54925(19) 0.0377(8) Uani 1 1 d . . . . .
H32D H -0.0125 0.0612 0.5077 0.045 Uiso 1 1 calc R U . . .
C33D C -0.0815(2) 0.0292(2) 0.5795(2) 0.0418(9) Uani 1 1 d . . . . .
H33D H -0.1154 -0.0221 0.5590 0.050 Uiso 1 1 calc R U . . .
C34D C -0.0935(2) 0.0543(2) 0.6396(2) 0.0392(9) Uani 1 1 d . . . . .
H34D H -0.1361 0.0203 0.6601 0.047 Uiso 1 1 calc R U . . .
C35D C -0.0440(2) 0.12872(19) 0.67048(17) 0.0319(7) Uani 1 1 d . . . . .
H35D H -0.0536 0.1455 0.7116 0.038 Uiso 1 1 calc R U . . .
C36D C 0.22702(19) 0.37190(18) 0.57000(15) 0.0257(7) Uani 1 1 d . . . . .
C37D C 0.2049(2) 0.31982(19) 0.51360(16) 0.0305(7) Uani 1 1 d . . . . .
H37D H 0.2388 0.2938 0.5018 0.037 Uiso 1 1 calc R U . . .
C38D C 0.1334(2) 0.3061(2) 0.47473(17) 0.0387(9) Uani 1 1 d . . . . .
H38D H 0.1175 0.2695 0.4368 0.046 Uiso 1 1 calc R U . . .
C39D C 0.0853(2) 0.3449(3) 0.49045(19) 0.0455(10) Uani 1 1 d . . . . .
H39D H 0.0371 0.3359 0.4631 0.055 Uiso 1 1 calc R U . . .
C40D C 0.1072(2) 0.3974(3) 0.54648(19) 0.0463(10) Uani 1 1 d . . . . .
H40D H 0.0737 0.4239 0.5575 0.056 Uiso 1 1 calc R U . . .
C41D C 0.1777(2) 0.4110(2) 0.58611(17) 0.0336(8) Uani 1 1 d . . . . .
H41D H 0.1926 0.4469 0.6243 0.040 Uiso 1 1 calc R U . . .
C100 C 0.3459(2) 0.6520(2) 0.6785(2) 0.0471(10) Uani 1 1 d D . . . .
H100 H 0.3695 0.6749 0.6421 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37392(9) 0.57752(6) 0.68126(7) 0.0718(4) Uani 1 1 d D . . . .
Cl2 Cl 0.23434(8) 0.61916(9) 0.67050(9) 0.0869(5) Uani 1 1 d D . . . .
Cl3 Cl 0.39266(11) 0.72078(8) 0.74696(9) 0.0956(6) Uani 1 1 d D . . . .
C101 C 0.8831(3) 0.2648(3) 0.9731(2) 0.0435(12) Uani 0.75 1 d D . P . .
H101 H 0.8647 0.2308 1.0037 0.052 Uiso 0.75 1 calc R U P . .
Cl4 Cl 0.84495(9) 0.33305(8) 0.98945(7) 0.0516(3) Uani 0.75 1 d D . P . .
Cl5 Cl 0.99720(10) 0.30739(12) 0.97611(8) 0.0698(5) Uani 0.75 1 d D . P . .
Cl6 Cl 0.84351(14) 0.21073(12) 0.89729(10) 0.0884(7) Uani 0.75 1 d D . P . .
C102 C 0.3452(4) 0.7753(4) 0.9566(3) 0.075(2) Uani 0.75 1 d D . P . .
H102 H 0.2841 0.7524 0.9376 0.091 Uiso 0.75 1 calc R U P . .
Cl7 Cl 0.41175(12) 0.82379(12) 0.90564(8) 0.0762(5) Uani 0.75 1 d D . P . .
Cl8 Cl 0.35704(16) 0.83755(17) 1.02730(11) 0.1278(12) Uani 0.75 1 d D . P . .
Cl9 Cl 0.3689(2) 0.7047(2) 0.9728(2) 0.1699(19) Uani 0.75 1 d D . P . .
O1W O 0.99954(17) 0.94383(15) 0.90936(12) 0.0410(6) Uani 1 1 d . . . . .
H1W H 0.9657 0.8968 0.8993 0.062 Uiso 1 1 d R U . . .
H2W H 0.9827 0.9604 0.8813 0.062 Uiso 1 1 d R U . . .
O2W O 0.49306(18) 0.24117(17) 0.87694(14) 0.0511(7) Uani 1 1 d . . . . .
H3W H 0.4561 0.2141 0.8458 0.077 Uiso 1 1 d R U . . .
H4W H 0.4870 0.2117 0.9019 0.077 Uiso 1 1 d R U . . .
O3W O 0.8472(2) 0.27445(18) 0.63380(14) 0.0544(7) Uani 1 1 d . . . . .
H5W H 0.8851 0.2769 0.6605 0.082 Uiso 1 1 d R U . . .
H6W H 0.8739 0.2886 0.6030 0.082 Uiso 1 1 d R U . . .
O4W O 0.89479(18) 0.00589(15) 0.97295(13) 0.0454(6) Uani 1 1 d . . . . .
H7W H 0.9257 -0.0126 0.9538 0.068 Uiso 1 1 d R U . . .
H8W H 0.9260 0.0208 1.0076 0.068 Uiso 1 1 d R U . . .
O5W O 0.78927(18) 0.85488(15) 0.91983(15) 0.0526(8) Uani 1 1 d . . . . .
H9W H 0.8174 0.8308 0.9054 0.079 Uiso 1 1 d R U . . .
H10W H 0.8267 0.8967 0.9413 0.079 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.288(4) . ?
N1A C11A 1.373(4) . ?
N1A C7A 1.376(4) . ?
N1A C4A 1.466(4) . ?
C1A C2A 1.435(5) . ?
C1A C6A 1.449(4) . ?
C2A C3A 1.393(4) . ?
C2A C18A 1.488(4) . ?
C3A C4A 1.381(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.385(4) . ?
C5A C6A 1.380(5) . ?
C5A H5A 0.9500 . ?
C6A C30A 1.490(4) . ?
C7A C8A 1.382(4) . ?
C7A C24A 1.493(4) . ?
C8A C9A 1.393(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.392(4) . ?
C9A C12A 1.474(4) . ?
C10A C11A 1.374(5) . ?
C10A H10A 0.9500 . ?
C11A C36A 1.489(4) . ?
C12A C13A 1.395(5) . ?
C12A C17A 1.394(4) . ?
C13A C14A 1.390(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.382(5) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.397(5) . ?
C18A C23A 1.405(5) . ?
C19A C20A 1.389(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.386(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.376(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.389(5) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.388(5) . ?
C24A C29A 1.398(5) . ?
C25A C26A 1.392(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.377(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.383(6) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(5) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.382(5) . ?
C30A C35A 1.386(5) . ?
C31A C32A 1.387(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.379(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.381(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.403(6) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.386(5) . ?
C36A C41A 1.386(5) . ?
C37A C38A 1.391(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.384(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.371(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.393(5) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
O1B C1B 1.280(4) . ?
N1B C7B 1.367(4) . ?
N1B C11B 1.373(4) . ?
N1B C4B 1.465(4) . ?
C1B C2B 1.449(4) . ?
C1B C6B 1.450(4) . ?
C2B C3B 1.378(4) . ?
C2B C18B 1.486(4) . ?
C3B C4B 1.393(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(4) . ?
C5B C6B 1.397(4) . ?
C5B H5B 0.9500 . ?
C6B C30B 1.487(4) . ?
C7B C8B 1.382(4) . ?
C7B C24B 1.483(4) . ?
C8B C9B 1.393(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.397(4) . ?
C9B C12B 1.478(4) . ?
C10B C11B 1.372(4) . ?
C10B H10B 0.9500 . ?
C11B C36B 1.487(4) . ?
C12B C13B 1.393(5) . ?
C12B C17B 1.395(5) . ?
C13B C14B 1.380(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.372(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.379(5) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C23B 1.390(5) . ?
C18B C19B 1.396(5) . ?
C19B C20B 1.388(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.374(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.372(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.379(5) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.389(5) . ?
C24B C29B 1.394(5) . ?
C25B C26B 1.390(5) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.385(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.386(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.382(5) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.401(4) . ?
C30B C35B 1.402(4) . ?
C31B C32B 1.394(5) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.381(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.390(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.394(5) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.390(5) . ?
C36B C41B 1.397(5) . ?
C37B C38B 1.392(5) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.374(6) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.369(6) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.385(5) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
O1C C1C 1.274(4) . ?
N1C C7C 1.378(4) . ?
N1C C11C 1.380(4) . ?
N1C C4C 1.457(4) . ?
C1C C6C 1.449(4) . ?
C1C C2C 1.454(4) . ?
C2C C3C 1.383(4) . ?
C2C C18C 1.490(4) . ?
C3C C4C 1.390(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.382(4) . ?
C5C C6C 1.388(4) . ?
C5C H5C 0.9500 . ?
C6C C30C 1.480(4) . ?
C7C C8C 1.378(4) . ?
C7C C24C 1.491(4) . ?
C8C C9C 1.400(4) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.385(4) . ?
C9C C12C 1.480(4) . ?
C10C C11C 1.382(4) . ?
C10C H10C 0.9500 . ?
C11C C36C 1.483(4) . ?
C12C C13C 1.394(4) . ?
C12C C17C 1.401(4) . ?
C13C C14C 1.385(5) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.395(5) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.376(5) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.383(5) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C18C C23C 1.395(5) . ?
C18C C19C 1.398(5) . ?
C19C C20C 1.387(5) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.380(6) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.373(6) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.385(5) . ?
C22C H22C 0.9500 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.383(4) . ?
C24C C29C 1.401(5) . ?
C25C C26C 1.385(4) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.384(5) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.379(5) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.391(5) . ?
C28C H28C 0.9500 . ?
C29C H29C 0.9500 . ?
C30C C35C 1.402(4) . ?
C30C C31C 1.406(4) . ?
C31C C32C 1.380(5) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.387(5) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.382(5) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.383(5) . ?
C34C H34C 0.9500 . ?
C35C H35C 0.9500 . ?
C36C C41C 1.397(5) . ?
C36C C37C 1.403(4) . ?
C37C C38C 1.380(5) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.382(5) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.382(5) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.388(5) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
O1D C1D 1.271(4) . ?
N1D C7D 1.370(4) . ?
N1D C11D 1.381(4) . ?
N1D C4D 1.450(4) . ?
C1D C6D 1.442(5) . ?
C1D C2D 1.459(5) . ?
C2D C3D 1.389(4) . ?
C2D C18D 1.482(4) . ?
C3D C4D 1.387(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.381(4) . ?
C5D C6D 1.379(4) . ?
C5D H5D 0.9500 . ?
C6D C30D 1.483(4) . ?
C7D C8D 1.388(4) . ?
C7D C24D 1.481(5) . ?
C8D C9D 1.385(5) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.394(5) . ?
C9D C12D 1.473(4) . ?
C10D C11D 1.378(4) . ?
C10D H10D 0.9500 . ?
C11D C36D 1.487(4) . ?
C12D C17D 1.392(5) . ?
C12D C13D 1.394(5) . ?
C13D C14D 1.383(5) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.387(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.378(5) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.390(5) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C18D C19D 1.399(5) . ?
C18D C23D 1.400(5) . ?
C19D C20D 1.387(5) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.383(6) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.381(7) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.387(5) . ?
C22D H22D 0.9500 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.393(5) . ?
C24D C29D 1.402(5) . ?
C25D C26D 1.387(6) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.384(6) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.368(6) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.388(5) . ?
C28D H28D 0.9500 . ?
C29D H29D 0.9500 . ?
C30D C31D 1.398(5) . ?
C30D C35D 1.403(5) . ?
C31D C32D 1.390(5) . ?
C31D H31D 0.9500 . ?
C32D C33D 1.378(6) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.379(6) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.387(5) . ?
C34D H34D 0.9500 . ?
C35D H35D 0.9500 . ?
C36D C37D 1.393(5) . ?
C36D C41D 1.396(5) . ?
C37D C38D 1.385(5) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.372(6) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.391(6) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.380(5) . ?
C40D H40D 0.9500 . ?
C41D H41D 0.9500 . ?
C100 Cl2 1.746(4) . ?
C100 Cl3 1.749(4) . ?
C100 Cl1 1.760(4) . ?
C100 H100 1.0000 . ?
C101 Cl4 1.741(5) . ?
C101 Cl6 1.756(5) . ?
C101 Cl5 1.779(5) . ?
C101 H101 1.0000 . ?
C102 Cl9 1.719(6) . ?
C102 Cl7 1.734(6) . ?
C102 Cl8 1.753(7) . ?
C102 H102 1.0000 . ?
O1W H1W 0.8501 . ?
O1W H2W 0.8499 . ?
O2W H3W 0.8497 . ?
O2W H4W 0.8503 . ?
O3W H5W 0.8498 . ?
O3W H6W 0.8500 . ?
O4W H7W 0.8500 . ?
O4W H8W 0.8501 . ?
O5W H9W 0.8500 . ?
O5W H10W 0.8500 . ?

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
C11A N1A C7A 120.1(3) . . ?
C11A N1A C4A 119.0(3) . . ?
C7A N1A C4A 120.7(3) . . ?
O1A C1A C2A 123.4(3) . . ?
O1A C1A C6A 120.7(3) . . ?
C2A C1A C6A 115.9(3) . . ?
C3A C2A C1A 120.5(3) . . ?
C3A C2A C18A 117.9(3) . . ?
C1A C2A C18A 121.6(3) . . ?
C4A C3A C2A 121.4(3) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C5A 120.2(3) . . ?
C3A C4A N1A 120.7(3) . . ?
C5A C4A N1A 119.1(3) . . ?
C6A C5A C4A 120.3(3) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C1A 121.7(3) . . ?
C5A C6A C30A 118.4(3) . . ?
C1A C6A C30A 120.0(3) . . ?
N1A C7A C8A 119.3(3) . . ?
N1A C7A C24A 121.9(3) . . ?
C8A C7A C24A 118.8(3) . . ?
C7A C8A C9A 122.0(3) . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A H8A 119.0 . . ?
C10A C9A C8A 116.7(3) . . ?
C10A C9A C12A 121.3(3) . . ?
C8A C9A C12A 121.9(3) . . ?
C11A C10A C9A 121.7(3) . . ?
C11A C10A H10A 119.2 . . ?
C9A C10A H10A 119.2 . . ?
N1A C11A C10A 120.1(3) . . ?
N1A C11A C36A 121.2(3) . . ?
C10A C11A C36A 118.6(3) . . ?
C13A C12A C17A 119.3(3) . . ?
C13A C12A C9A 120.5(3) . . ?
C17A C12A C9A 120.2(3) . . ?
C14A C13A C12A 120.0(3) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.1(3) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 120.1(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17A C16A C15A 120.2(3) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16A C17A C12A 120.3(3) . . ?
C16A C17A H17A 119.9 . . ?
C12A C17A H17A 119.9 . . ?
C19A C18A C23A 117.6(3) . . ?
C19A C18A C2A 120.4(3) . . ?
C23A C18A C2A 122.0(3) . . ?
C20A C19A C18A 121.3(4) . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C21A C20A C19A 120.2(4) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C22A C21A C20A 119.4(3) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C21A C22A C23A 120.8(4) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A C18A 120.7(4) . . ?
C22A C23A H23A 119.7 . . ?
C18A C23A H23A 119.7 . . ?
C25A C24A C29A 119.0(3) . . ?
C25A C24A C7A 116.5(3) . . ?
C29A C24A C7A 124.4(3) . . ?
C24A C25A C26A 120.3(3) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C27A C26A C25A 120.2(4) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C26A C27A C28A 119.9(3) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.4(4) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C28A C29A C24A 120.3(3) . . ?
C28A C29A H29A 119.9 . . ?
C24A C29A H29A 119.9 . . ?
C31A C30A C35A 118.4(3) . . ?
C31A C30A C6A 121.1(3) . . ?
C35A C30A C6A 120.6(3) . . ?
C30A C31A C32A 121.0(4) . . ?
C30A C31A H31A 119.5 . . ?
C32A C31A H31A 119.5 . . ?
C33A C32A C31A 120.7(4) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C32A C33A C34A 119.2(4) . . ?
C32A C33A H33A 120.4 . . ?
C34A C33A H33A 120.4 . . ?
C33A C34A C35A 120.0(4) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C30A C35A C34A 120.8(4) . . ?
C30A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C37A C36A C41A 120.0(3) . . ?
C37A C36A C11A 119.2(3) . . ?
C41A C36A C11A 120.3(3) . . ?
C36A C37A C38A 119.6(3) . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A H37A 120.2 . . ?
C39A C38A C37A 120.0(3) . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C40A C39A C38A 120.5(3) . . ?
C40A C39A H39A 119.8 . . ?
C38A C39A H39A 119.8 . . ?
C39A C40A C41A 119.8(3) . . ?
C39A C40A H40A 120.1 . . ?
C41A C40A H40A 120.1 . . ?
C36A C41A C40A 120.0(3) . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C7B N1B C11B 120.2(2) . . ?
C7B N1B C4B 118.6(2) . . ?
C11B N1B C4B 121.0(2) . . ?
O1B C1B C2B 120.9(3) . . ?
O1B C1B C6B 122.5(3) . . ?
C2B C1B C6B 116.6(3) . . ?
C3B C2B C1B 121.5(3) . . ?
C3B C2B C18B 119.0(3) . . ?
C1B C2B C18B 119.5(3) . . ?
C2B C3B C4B 119.9(3) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 121.1(3) . . ?
C5B C4B N1B 120.4(3) . . ?
C3B C4B N1B 118.4(3) . . ?
C4B C5B C6B 121.1(3) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B C1B 119.7(3) . . ?
C5B C6B C30B 119.0(3) . . ?
C1B C6B C30B 121.3(3) . . ?
N1B C7B C8B 119.8(3) . . ?
N1B C7B C24B 119.6(3) . . ?
C8B C7B C24B 120.5(3) . . ?
C7B C8B C9B 121.6(3) . . ?
C7B C8B H8B 119.2 . . ?
C9B C8B H8B 119.2 . . ?
C8B C9B C10B 116.5(3) . . ?
C8B C9B C12B 121.4(3) . . ?
C10B C9B C12B 122.1(3) . . ?
C11B C10B C9B 121.9(3) . . ?
C11B C10B H10B 119.0 . . ?
C9B C10B H10B 119.0 . . ?
C10B C11B N1B 119.7(3) . . ?
C10B C11B C36B 120.2(3) . . ?
N1B C11B C36B 120.0(3) . . ?
C13B C12B C17B 118.5(3) . . ?
C13B C12B C9B 121.3(3) . . ?
C17B C12B C9B 120.1(3) . . ?
C14B C13B C12B 120.2(3) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C15B C14B C13B 120.6(3) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 120.1(3) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 119.6(3) . . ?
C17B C16B H16B 120.2 . . ?
C15B C16B H16B 120.2 . . ?
C16B C17B C12B 121.0(3) . . ?
C16B C17B H17B 119.5 . . ?
C12B C17B H17B 119.5 . . ?
C23B C18B C19B 118.1(3) . . ?
C23B C18B C2B 121.9(3) . . ?
C19B C18B C2B 120.0(3) . . ?
C20B C19B C18B 120.4(4) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C21B C20B C19B 120.3(4) . . ?
C21B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
C22B C21B C20B 119.8(4) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B C23B 120.3(4) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B C18B 121.0(3) . . ?
C22B C23B H23B 119.5 . . ?
C18B C23B H23B 119.5 . . ?
C25B C24B C29B 119.9(3) . . ?
C25B C24B C7B 118.0(3) . . ?
C29B C24B C7B 122.0(3) . . ?
C24B C25B C26B 120.2(3) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C27B C26B C25B 119.4(4) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 120.5(3) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C29B C28B C27B 120.2(3) . . ?
C29B C28B H28B 119.9 . . ?
C27B C28B H28B 119.9 . . ?
C28B C29B C24B 119.7(3) . . ?
C28B C29B H29B 120.2 . . ?
C24B C29B H29B 120.2 . . ?
C31B C30B C35B 117.0(3) . . ?
C31B C30B C6B 120.6(3) . . ?
C35B C30B C6B 122.4(3) . . ?
C32B C31B C30B 121.4(3) . . ?
C32B C31B H31B 119.3 . . ?
C30B C31B H31B 119.3 . . ?
C33B C32B C31B 120.7(3) . . ?
C33B C32B H32B 119.6 . . ?
C31B C32B H32B 119.6 . . ?
C32B C33B C34B 119.0(3) . . ?
C32B C33B H33B 120.5 . . ?
C34B C33B H33B 120.5 . . ?
C33B C34B C35B 120.5(3) . . ?
C33B C34B H34B 119.8 . . ?
C35B C34B H34B 119.8 . . ?
C34B C35B C30B 121.4(3) . . ?
C34B C35B H35B 119.3 . . ?
C30B C35B H35B 119.3 . . ?
C37B C36B C41B 119.8(3) . . ?
C37B C36B C11B 122.2(3) . . ?
C41B C36B C11B 117.8(3) . . ?
C36B C37B C38B 119.4(4) . . ?
C36B C37B H37B 120.3 . . ?
C38B C37B H37B 120.3 . . ?
C39B C38B C37B 120.2(4) . . ?
C39B C38B H38B 119.9 . . ?
C37B C38B H38B 119.9 . . ?
C40B C39B C38B 120.8(4) . . ?
C40B C39B H39B 119.6 . . ?
C38B C39B H39B 119.6 . . ?
C39B C40B C41B 120.0(4) . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C36B 119.8(4) . . ?
C40B C41B H41B 120.1 . . ?
C36B C41B H41B 120.1 . . ?
C7C N1C C11C 120.0(2) . . ?
C7C N1C C4C 119.9(2) . . ?
C11C N1C C4C 120.1(2) . . ?
O1C C1C C6C 121.6(3) . . ?
O1C C1C C2C 121.9(3) . . ?
C6C C1C C2C 116.5(3) . . ?
C3C C2C C1C 120.4(3) . . ?
C3C C2C C18C 119.3(3) . . ?
C1C C2C C18C 120.2(3) . . ?
C2C C3C C4C 120.8(3) . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C H3C 119.6 . . ?
C5C C4C C3C 120.7(3) . . ?
C5C C4C N1C 119.9(3) . . ?
C3C C4C N1C 119.4(3) . . ?
C4C C5C C6C 120.8(3) . . ?
C4C C5C H5C 119.6 . . ?
C6C C5C H5C 119.6 . . ?
C5C C6C C1C 120.4(3) . . ?
C5C C6C C30C 119.1(3) . . ?
C1C C6C C30C 120.5(3) . . ?
C8C C7C N1C 120.4(3) . . ?
C8C C7C C24C 118.1(3) . . ?
N1C C7C C24C 121.5(3) . . ?
C7C C8C C9C 121.2(3) . . ?
C7C C8C H8C 119.4 . . ?
C9C C8C H8C 119.4 . . ?
C10C C9C C8C 116.7(3) . . ?
C10C C9C C12C 121.4(3) . . ?
C8C C9C C12C 121.8(3) . . ?
C11C C10C C9C 122.8(3) . . ?
C11C C10C H10C 118.6 . . ?
C9C C10C H10C 118.6 . . ?
N1C C11C C10C 118.9(3) . . ?
N1C C11C C36C 122.4(3) . . ?
C10C C11C C36C 118.7(3) . . ?
C13C C12C C17C 118.6(3) . . ?
C13C C12C C9C 121.0(3) . . ?
C17C C12C C9C 120.4(3) . . ?
C14C C13C C12C 120.6(3) . . ?
C14C C13C H13C 119.7 . . ?
C12C C13C H13C 119.7 . . ?
C13C C14C C15C 119.9(3) . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0(3) . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C C17C 120.1(3) . . ?
C15C C16C H16C 119.9 . . ?
C17C C16C H16C 119.9 . . ?
C16C C17C C12C 120.7(3) . . ?
C16C C17C H17C 119.6 . . ?
C12C C17C H17C 119.6 . . ?
C23C C18C C19C 117.3(3) . . ?
C23C C18C C2C 122.7(3) . . ?
C19C C18C C2C 120.0(3) . . ?
C20C C19C C18C 120.7(4) . . ?
C20C C19C H19C 119.7 . . ?
C18C C19C H19C 119.7 . . ?
C21C C20C C19C 120.7(4) . . ?
C21C C20C H20C 119.6 . . ?
C19C C20C H20C 119.6 . . ?
C22C C21C C20C 119.5(3) . . ?
C22C C21C H21C 120.3 . . ?
C20C C21C H21C 120.3 . . ?
C21C C22C C23C 120.1(3) . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C C18C 121.7(3) . . ?
C22C C23C H23C 119.1 . . ?
C18C C23C H23C 119.1 . . ?
C25C C24C C29C 119.6(3) . . ?
C25C C24C C7C 117.2(3) . . ?
C29C C24C C7C 123.0(3) . . ?
C24C C25C C26C 120.9(3) . . ?
C24C C25C H25C 119.6 . . ?
C26C C25C H25C 119.6 . . ?
C27C C26C C25C 119.5(3) . . ?
C27C C26C H26C 120.3 . . ?
C25C C26C H26C 120.3 . . ?
C28C C27C C26C 120.2(3) . . ?
C28C C27C H27C 119.9 . . ?
C26C C27C H27C 119.9 . . ?
C27C C28C C29C 120.8(3) . . ?
C27C C28C H28C 119.6 . . ?
C29C C28C H28C 119.6 . . ?
C28C C29C C24C 119.0(3) . . ?
C28C C29C H29C 120.5 . . ?
C24C C29C H29C 120.5 . . ?
C35C C30C C31C 116.6(3) . . ?
C35C C30C C6C 122.8(3) . . ?
C31C C30C C6C 120.6(3) . . ?
C32C C31C C30C 121.6(3) . . ?
C32C C31C H31C 119.2 . . ?
C30C C31C H31C 119.2 . . ?
C31C C32C C33C 120.9(3) . . ?
C31C C32C H32C 119.6 . . ?
C33C C32C H32C 119.6 . . ?
C34C C33C C32C 118.3(3) . . ?
C34C C33C H33C 120.8 . . ?
C32C C33C H33C 120.8 . . ?
C35C C34C C33C 121.2(3) . . ?
C35C C34C H34C 119.4 . . ?
C33C C34C H34C 119.4 . . ?
C34C C35C C30C 121.3(3) . . ?
C34C C35C H35C 119.3 . . ?
C30C C35C H35C 119.3 . . ?
C41C C36C C37C 119.1(3) . . ?
C41C C36C C11C 124.4(3) . . ?
C37C C36C C11C 116.3(3) . . ?
C38C C37C C36C 120.1(3) . . ?
C38C C37C H37C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C37C C38C C39C 120.5(3) . . ?
C37C C38C H38C 119.7 . . ?
C39C C38C H38C 119.7 . . ?
C40C C39C C38C 119.9(3) . . ?
C40C C39C H39C 120.1 . . ?
C38C C39C H39C 120.1 . . ?
C39C C40C C41C 120.5(3) . . ?
C39C C40C H40C 119.7 . . ?
C41C C40C H40C 119.7 . . ?
C40C C41C C36C 119.8(3) . . ?
C40C C41C H41C 120.1 . . ?
C36C C41C H41C 120.1 . . ?
C7D N1D C11D 120.3(3) . . ?
C7D N1D C4D 122.8(3) . . ?
C11D N1D C4D 116.9(2) . . ?
O1D C1D C6D 121.6(3) . . ?
O1D C1D C2D 122.0(3) . . ?
C6D C1D C2D 116.4(3) . . ?
C3D C2D C1D 120.0(3) . . ?
C3D C2D C18D 119.9(3) . . ?
C1D C2D C18D 120.0(3) . . ?
C4D C3D C2D 120.4(3) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C5D C4D C3D 120.9(3) . . ?
C5D C4D N1D 117.6(3) . . ?
C3D C4D N1D 120.9(3) . . ?
C6D C5D C4D 120.9(3) . . ?
C6D C5D H5D 119.5 . . ?
C4D C5D H5D 119.5 . . ?
C5D C6D C1D 120.6(3) . . ?
C5D C6D C30D 118.3(3) . . ?
C1D C6D C30D 121.1(3) . . ?
N1D C7D C8D 118.8(3) . . ?
N1D C7D C24D 123.1(3) . . ?
C8D C7D C24D 117.9(3) . . ?
C9D C8D C7D 122.3(3) . . ?
C9D C8D H8D 118.8 . . ?
C7D C8D H8D 118.8 . . ?
C8D C9D C10D 117.1(3) . . ?
C8D C9D C12D 121.4(3) . . ?
C10D C9D C12D 121.5(3) . . ?
C11D C10D C9D 121.0(3) . . ?
C11D C10D H10D 119.5 . . ?
C9D C10D H10D 119.5 . . ?
C10D C11D N1D 120.1(3) . . ?
C10D C11D C36D 119.5(3) . . ?
N1D C11D C36D 120.3(3) . . ?
C17D C12D C13D 119.3(3) . . ?
C17D C12D C9D 120.9(3) . . ?
C13D C12D C9D 119.7(3) . . ?
C14D C13D C12D 120.3(3) . . ?
C14D C13D H13D 119.8 . . ?
C12D C13D H13D 119.8 . . ?
C13D C14D C15D 119.8(3) . . ?
C13D C14D H14D 120.1 . . ?
C15D C14D H14D 120.1 . . ?
C16D C15D C14D 120.5(3) . . ?
C16D C15D H15D 119.8 . . ?
C14D C15D H15D 119.8 . . ?
C15D C16D C17D 119.9(3) . . ?
C15D C16D H16D 120.1 . . ?
C17D C16D H16D 120.1 . . ?
C16D C17D C12D 120.2(3) . . ?
C16D C17D H17D 119.9 . . ?
C12D C17D H17D 119.9 . . ?
C19D C18D C23D 117.4(3) . . ?
C19D C18D C2D 121.5(3) . . ?
C23D C18D C2D 121.1(3) . . ?
C20D C19D C18D 121.5(4) . . ?
C20D C19D H19D 119.3 . . ?
C18D C19D H19D 119.3 . . ?
C21D C20D C19D 120.0(4) . . ?
C21D C20D H20D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C22D C21D C20D 119.7(3) . . ?
C22D C21D H21D 120.1 . . ?
C20D C21D H21D 120.1 . . ?
C21D C22D C23D 120.4(4) . . ?
C21D C22D H22D 119.8 . . ?
C23D C22D H22D 119.8 . . ?
C22D C23D C18D 121.1(4) . . ?
C22D C23D H23D 119.5 . . ?
C18D C23D H23D 119.5 . . ?
C25D C24D C29D 118.8(3) . . ?
C25D C24D C7D 118.6(3) . . ?
C29D C24D C7D 121.8(3) . . ?
C26D C25D C24D 120.5(4) . . ?
C26D C25D H25D 119.8 . . ?
C24D C25D H25D 119.8 . . ?
C27D C26D C25D 120.0(4) . . ?
C27D C26D H26D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C28D C27D C26D 120.1(4) . . ?
C28D C27D H27D 119.9 . . ?
C26D C27D H27D 119.9 . . ?
C27D C28D C29D 120.8(4) . . ?
C27D C28D H28D 119.6 . . ?
C29D C28D H28D 119.6 . . ?
C28D C29D C24D 119.7(3) . . ?
C28D C29D H29D 120.1 . . ?
C24D C29D H29D 120.1 . . ?
C31D C30D C35D 118.0(3) . . ?
C31D C30D C6D 120.2(3) . . ?
C35D C30D C6D 121.7(3) . . ?
C32D C31D C30D 121.2(3) . . ?
C32D C31D H31D 119.4 . . ?
C30D C31D H31D 119.4 . . ?
C33D C32D C31D 119.7(4) . . ?
C33D C32D H32D 120.1 . . ?
C31D C32D H32D 120.1 . . ?
C32D C33D C34D 120.0(3) . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C33D C34D C35D 120.8(3) . . ?
C33D C34D H34D 119.6 . . ?
C35D C34D H34D 119.6 . . ?
C34D C35D C30D 120.2(3) . . ?
C34D C35D H35D 119.9 . . ?
C30D C35D H35D 119.9 . . ?
C37D C36D C41D 119.5(3) . . ?
C37D C36D C11D 119.2(3) . . ?
C41D C36D C11D 121.0(3) . . ?
C38D C37D C36D 119.8(3) . . ?
C38D C37D H37D 120.1 . . ?
C36D C37D H37D 120.1 . . ?
C39D C38D C37D 120.6(4) . . ?
C39D C38D H38D 119.7 . . ?
C37D C38D H38D 119.7 . . ?
C38D C39D C40D 119.9(3) . . ?
C38D C39D H39D 120.0 . . ?
C40D C39D H39D 120.0 . . ?
C41D C40D C39D 120.2(4) . . ?
C41D C40D H40D 119.9 . . ?
C39D C40D H40D 119.9 . . ?
C40D C41D C36D 120.0(3) . . ?
C40D C41D H41D 120.0 . . ?
C36D C41D H41D 120.0 . . ?
Cl2 C100 Cl3 110.7(2) . . ?
Cl2 C100 Cl1 111.1(2) . . ?
Cl3 C100 Cl1 108.2(2) . . ?
Cl2 C100 H100 109.0 . . ?
Cl3 C100 H100 109.0 . . ?
Cl1 C100 H100 109.0 . . ?
Cl4 C101 Cl6 110.4(3) . . ?
Cl4 C101 Cl5 111.3(3) . . ?
Cl6 C101 Cl5 106.4(3) . . ?
Cl4 C101 H101 109.6 . . ?
Cl6 C101 H101 109.6 . . ?
Cl5 C101 H101 109.6 . . ?
Cl9 C102 Cl7 111.7(4) . . ?
Cl9 C102 Cl8 107.6(4) . . ?
Cl7 C102 Cl8 110.3(4) . . ?
Cl9 C102 H102 109.1 . . ?
Cl7 C102 H102 109.1 . . ?
Cl8 C102 H102 109.1 . . ?
H1W O1W H2W 101.0 . . ?
H3W O2W H4W 105.2 . . ?
H5W O3W H6W 105.2 . . ?
H7W O4W H8W 94.3 . . ?
H9W O5W H10W 105.1 . . ?

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
####################################################################### 
# 
# 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_ch_b2_0015
_database_code_depnum_ccdc_archive 'CCDC 1827192'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP007
_cambridge_data_id               CH_B2_0015
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 2(C4 H8 O2)'
_chemical_formula_sum            'C49 H45 N O5'
_chemical_formula_weight         727.86
#Crystallisation: slow evaporation of 1,4-dioxane solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.6756(7)
_cell_length_b                   19.1467(5)
_cell_length_c                   16.3667(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.328(2)
_cell_angle_gamma                90
_cell_volume                     7680.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      66.79

_exptl_crystal_description       lath
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.638
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56061
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         66.864
_diffrn_reflns_theta_full        66.864
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6821
_reflns_number_gt                5001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0548P)²+5.1795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6821
_refine_ls_number_parameters     595
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.041

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
O1 O 0.80647(5) 0.56565(6) 0.81609(9) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.68751(6) 0.34143(7) 0.64349(9) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.77723(7) 0.51312(9) 0.78469(11) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.72049(7) 0.52071(9) 0.73366(11) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.69112(7) 0.46376(9) 0.69163(11) 0.0235(4) Uani 1 1 d . . . . .
H3A H 0.6547 0.4701 0.6561 0.028 Uiso 1 1 calc R U . . .
C4 C 0.71416(7) 0.39781(9) 0.70078(11) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.76659(7) 0.38709(9) 0.75502(11) 0.0245(4) Uani 1 1 d . . . . .
H5A H 0.7812 0.3411 0.7633 0.029 Uiso 1 1 calc R U . . .
C6 C 0.79792(7) 0.44268(9) 0.79726(11) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.67791(7) 0.35054(9) 0.55703(11) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.65483(8) 0.29764(9) 0.50146(12) 0.0292(4) Uani 1 1 d . . . . .
H8A H 0.6462 0.3060 0.4417 0.035 Uiso 1 1 calc R U . . .
C9 C 0.64353(7) 0.23208(9) 0.52923(12) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.65551(7) 0.22402(9) 0.61780(11) 0.0247(4) Uani 1 1 d . . . . .
H10A H 0.6500 0.1797 0.6401 0.030 Uiso 1 1 calc R U . . .
C11 C 0.67511(7) 0.27853(9) 0.67390(11) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.61951(7) 0.17533(9) 0.46796(12) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.59442(9) 0.19095(11) 0.38149(13) 0.0375(5) Uani 1 1 d . . . . .
H13A H 0.5921 0.2381 0.3626 0.045 Uiso 1 1 calc R U . . .
C14 C 0.57291(9) 0.13809(12) 0.32345(14) 0.0438(5) Uani 1 1 d . . . . .
H14A H 0.5566 0.1490 0.2647 0.053 Uiso 1 1 calc R U . . .
C15 C 0.57505(9) 0.06972(11) 0.35059(13) 0.0400(5) Uani 1 1 d . . . . .
H15A H 0.5601 0.0336 0.3107 0.048 Uiso 1 1 calc R U . . .
C16 C 0.59900(8) 0.05390(10) 0.43585(13) 0.0352(5) Uani 1 1 d . . . . .
H16A H 0.5999 0.0068 0.4546 0.042 Uiso 1 1 calc R U . . .
C17 C 0.62169(8) 0.10598(9) 0.49430(12) 0.0295(4) Uani 1 1 d . . . . .
H17A H 0.6388 0.0943 0.5526 0.035 Uiso 1 1 calc R U . . .
C18 C 0.69523(7) 0.59075(9) 0.72420(12) 0.0263(4) Uani 1 1 d . . . . .
C19 C 0.66231(8) 0.61482(10) 0.64514(13) 0.0306(4) Uani 1 1 d . . . . .
H19A H 0.6558 0.5856 0.5962 0.037 Uiso 1 1 calc R U . . .
C20 C 0.63898(8) 0.68065(10) 0.63697(14) 0.0376(5) Uani 1 1 d . . . . .
H20A H 0.6165 0.6960 0.5827 0.045 Uiso 1 1 calc R U . . .
C21 C 0.64813(9) 0.72430(10) 0.70717(15) 0.0395(5) Uani 1 1 d . . . . .
H21A H 0.6319 0.7693 0.7015 0.047 Uiso 1 1 calc R U . . .
C22 C 0.68134(9) 0.70146(10) 0.78602(14) 0.0363(5) Uani 1 1 d . . . . .
H22A H 0.6882 0.7314 0.8343 0.044 Uiso 1 1 calc R U . . .
C23 C 0.70446(8) 0.63587(9) 0.79509(13) 0.0304(4) Uani 1 1 d . . . . .
H23A H 0.7268 0.6210 0.8496 0.037 Uiso 1 1 calc R U . . .
C24 C 0.69368(8) 0.41617(9) 0.52183(12) 0.0271(4) Uani 1 1 d . . . . .
C25 C 0.65340(8) 0.45060(10) 0.45784(13) 0.0321(4) Uani 1 1 d . . . . .
H25A H 0.6169 0.4340 0.4416 0.039 Uiso 1 1 calc R U . . .
C26 C 0.66671(9) 0.50872(10) 0.41835(13) 0.0367(5) Uani 1 1 d . . . . .
H26A H 0.6391 0.5322 0.3753 0.044 Uiso 1 1 calc R U . . .
C27 C 0.71977(9) 0.53306(10) 0.44082(14) 0.0371(5) Uani 1 1 d . . . . .
H27A H 0.7288 0.5731 0.4135 0.045 Uiso 1 1 calc R U . . .
C28 C 0.75961(9) 0.49848(10) 0.50349(14) 0.0380(5) Uani 1 1 d . . . . .
H28A H 0.7962 0.5149 0.5187 0.046 Uiso 1 1 calc R U . . .
C29 C 0.74715(8) 0.44061(10) 0.54426(13) 0.0334(4) Uani 1 1 d . . . . .
H29A H 0.7749 0.4175 0.5874 0.040 Uiso 1 1 calc R U . . .
C30 C 0.85348(8) 0.42888(9) 0.85576(11) 0.0272(4) Uani 1 1 d . . . . .
C31 C 0.86249(9) 0.37505(10) 0.91509(13) 0.0357(5) Uani 1 1 d . . . . .
H31A H 0.8325 0.3483 0.9202 0.043 Uiso 1 1 calc R U . . .
C32 C 0.91467(10) 0.35964(12) 0.96715(15) 0.0467(6) Uani 1 1 d . . . . .
H32A H 0.9201 0.3223 1.0071 0.056 Uiso 1 1 calc R U . . .
C33 C 0.95872(9) 0.39841(12) 0.96111(15) 0.0466(6) Uani 1 1 d . . . . .
H33A H 0.9945 0.3875 0.9961 0.056 Uiso 1 1 calc R U . . .
C34 C 0.95021(9) 0.45306(12) 0.90383(15) 0.0431(5) Uani 1 1 d . . . . .
H34A H 0.9803 0.4804 0.9000 0.052 Uiso 1 1 calc R U . . .
C35 C 0.89836(8) 0.46853(10) 0.85191(13) 0.0330(4) Uani 1 1 d . . . . .
H35A H 0.8932 0.5066 0.8131 0.040 Uiso 1 1 calc R U . . .
C36 C 0.67933(7) 0.26989(9) 0.76586(11) 0.0253(4) Uani 1 1 d . . . . .
C37 C 0.70239(8) 0.20889(10) 0.80754(12) 0.0321(4) Uani 1 1 d . . . . .
H37A H 0.7171 0.1749 0.7783 0.039 Uiso 1 1 calc R U . . .
C38 C 0.70382(9) 0.19796(11) 0.89176(13) 0.0408(5) Uani 1 1 d . . . . .
H38A H 0.7204 0.1569 0.9206 0.049 Uiso 1 1 calc R U . . .
C39 C 0.68137(10) 0.24626(12) 0.93412(14) 0.0441(5) Uani 1 1 d . . . . .
H39A H 0.6826 0.2385 0.9920 0.053 Uiso 1 1 calc R U . . .
C40 C 0.65717(10) 0.30572(11) 0.89220(14) 0.0420(5) Uani 1 1 d . . . . .
H40A H 0.6410 0.3384 0.9209 0.050 Uiso 1 1 calc R U . . .
C41 C 0.65630(8) 0.31805(10) 0.80885(13) 0.0322(4) Uani 1 1 d . . . . .
H41A H 0.6400 0.3595 0.7806 0.039 Uiso 1 1 calc R U . . .
O1S O 0.55396(8) 0.39482(11) 0.58775(18) 0.0900(7) Uani 0.5 1 d D . P A 1
O2S O 0.44283(11) 0.37929(16) 0.5317(2) 0.0514(8) Uani 0.5 1 d D . P A 1
C1S C 0.52421(18) 0.4348(3) 0.5247(4) 0.0639(14) Uani 0.5 1 d D . P A 1
H1S H 0.5244 0.4139 0.4695 0.077 Uiso 0.5 1 calc R U P A 1
H2S H 0.5418 0.4812 0.5290 0.077 Uiso 0.5 1 calc R U P A 1
C2S C 0.46732(17) 0.4444(2) 0.5240(3) 0.0491(11) Uani 0.5 1 d D . P A 1
H3S H 0.4661 0.4753 0.5719 0.059 Uiso 0.5 1 calc R U P A 1
H4S H 0.4465 0.4673 0.4698 0.059 Uiso 0.5 1 calc R U P A 1
C3S C 0.53008(19) 0.3315(3) 0.6067(4) 0.0690(16) Uani 0.5 1 d D . P A 1
H5S H 0.5519 0.3138 0.6634 0.083 Uiso 0.5 1 calc R U P A 1
H6S H 0.5305 0.2957 0.5633 0.083 Uiso 0.5 1 calc R U P A 1
C4S C 0.47310(19) 0.3437(3) 0.6072(4) 0.0648(16) Uani 0.5 1 d D . P A 1
H7S H 0.4555 0.2983 0.6110 0.078 Uiso 0.5 1 calc R U P A 1
H8S H 0.4732 0.3717 0.6581 0.078 Uiso 0.5 1 calc R U P A 1
O1T O 0.55396(8) 0.39482(11) 0.58775(18) 0.0900(7) Uani 0.5 1 d D . P B 2
O2T O 0.47502(13) 0.28993(19) 0.5730(2) 0.0536(8) Uani 0.5 1 d D . P B 2
C1T C 0.5223(2) 0.3613(3) 0.4990(3) 0.0662(15) Uani 0.5 1 d D . P B 2
H1T H 0.4893 0.3891 0.4710 0.079 Uiso 0.5 1 calc R U P B 2
H2T H 0.5458 0.3605 0.4609 0.079 Uiso 0.5 1 calc R U P B 2
C2T C 0.50671(19) 0.2896(2) 0.5147(3) 0.0539(12) Uani 0.5 1 d D . P B 2
H3T H 0.4853 0.2682 0.4599 0.065 Uiso 0.5 1 calc R U P B 2
H4T H 0.5400 0.2612 0.5386 0.065 Uiso 0.5 1 calc R U P B 2
C3T C 0.5193(3) 0.3952(3) 0.6357(4) 0.0781(18) Uani 0.5 1 d D . P B 2
H5T H 0.4859 0.4214 0.6054 0.094 Uiso 0.5 1 calc R U P B 2
H6T H 0.5367 0.4191 0.6907 0.094 Uiso 0.5 1 calc R U P B 2
C4T C 0.5045(3) 0.3228(3) 0.6525(3) 0.0673(16) Uani 0.5 1 d D . P B 2
H7T H 0.5380 0.2958 0.6804 0.081 Uiso 0.5 1 calc R U P B 2
H8T H 0.4816 0.3238 0.6916 0.081 Uiso 0.5 1 calc R U P B 2
O1U O 0.53766(12) 0.35934(18) 0.3216(2) 0.0581(9) Uani 0.5 1 d D . P C -1
O2U O 0.46902(14) 0.4476(3) 0.2021(3) 0.0822(15) Uani 0.5 1 d D . P C -1
C1U C 0.5555(3) 0.3937(5) 0.2563(7) 0.077(5) Uani 0.5 1 d D . P C -1
H1U H 0.5478 0.3637 0.2049 0.092 Uiso 0.5 1 calc R U P C -1
H2U H 0.5954 0.4019 0.2774 0.092 Uiso 0.5 1 calc R U P C -1
C2U C 0.5270(2) 0.4603(4) 0.2344(5) 0.073(2) Uani 0.5 1 d D . P C -1
H3U H 0.5350 0.4905 0.2857 0.087 Uiso 0.5 1 calc R U P C -1
H4U H 0.5397 0.4846 0.1904 0.087 Uiso 0.5 1 calc R U P C -1
C3U C 0.47996(19) 0.3464(3) 0.2916(4) 0.0729(17) Uani 0.5 1 d D . P C -1
H5U H 0.4679 0.3258 0.3384 0.087 Uiso 0.5 1 calc R U P C -1
H6U H 0.4721 0.3122 0.2440 0.087 Uiso 0.5 1 calc R U P C -1
C4U C 0.4500(3) 0.4096(5) 0.2624(8) 0.059(2) Uani 0.5 1 d D . P C -1
H7U H 0.4111 0.3977 0.2358 0.070 Uiso 0.5 1 calc R U P C -1
H8U H 0.4524 0.4399 0.3124 0.070 Uiso 0.5 1 calc R U P C -1
O1V O 0.49294(15) 0.19154(17) 0.6869(2) 0.0622(9) Uani 0.5 1 d D . P D -2
O2V O 0.51280(17) 0.08504(18) 0.8081(3) 0.0718(11) Uani 0.5 1 d D . P D -2
C1V C 0.5400(3) 0.1454(6) 0.7005(6) 0.102(5) Uani 0.5 1 d D . P D -2
H1V H 0.5705 0.1708 0.6885 0.122 Uiso 0.5 1 calc R U P D -2
H2V H 0.5304 0.1050 0.6610 0.122 Uiso 0.5 1 calc R U P D -2
C2V C 0.5569(2) 0.1206(4) 0.7896(4) 0.069(2) Uani 0.5 1 d D . P D -2
H3V H 0.5884 0.0885 0.7987 0.082 Uiso 0.5 1 calc R U P D -2
H4V H 0.5685 0.1608 0.8289 0.082 Uiso 0.5 1 calc R U P D -2
C3V C 0.4491(2) 0.1548(4) 0.7038(4) 0.0605(18) Uani 0.5 1 d D . P D -2
H5V H 0.4394 0.1133 0.6662 0.073 Uiso 0.5 1 calc R U P D -2
H6V H 0.4166 0.1853 0.6922 0.073 Uiso 0.5 1 calc R U P D -2
C4V C 0.4664(3) 0.1329(5) 0.7949(5) 0.060(3) Uani 0.5 1 d D . P D -2
H7V H 0.4772 0.1742 0.8324 0.072 Uiso 0.5 1 calc R U P D -2
H8V H 0.4359 0.1092 0.8090 0.072 Uiso 0.5 1 calc R U P D -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
O1 C1 1.269(2) . ?
N1 C7 1.373(2) . ?
N1 C11 1.376(2) . ?
N1 C4 1.460(2) . ?
C1 C6 1.442(2) . ?
C1 C2 1.455(3) . ?
C2 C3 1.386(2) . ?
C2 C18 1.478(2) . ?
C3 C4 1.384(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9500 . ?
C6 C30 1.486(3) . ?
C7 C8 1.372(3) . ?
C7 C24 1.488(2) . ?
C8 C9 1.395(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.398(3) . ?
C9 C12 1.483(3) . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9500 . ?
C11 C36 1.486(3) . ?
C12 C17 1.392(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.392(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.380(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.388(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.393(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.384(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
O1S C1S 1.328(5) . ?
O1S C3S 1.433(5) . ?
O2S C2S 1.420(5) . ?
O2S C4S 1.423(5) . ?
C1S C2S 1.468(6) . ?
C1S H1S 0.9900 . ?
C1S H2S 0.9900 . ?
C2S H3S 0.9900 . ?
C2S H4S 0.9900 . ?
C3S C4S 1.484(6) . ?
C3S H5S 0.9900 . ?
C3S H6S 0.9900 . ?
C4S H7S 0.9900 . ?
C4S H8S 0.9900 . ?
O1T C3T 1.349(6) . ?
O1T C1T 1.575(5) . ?
O2T C2T 1.426(5) . ?
O2T C4T 1.442(5) . ?
C1T C2T 1.473(6) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.484(6) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
O1U C3U 1.437(5) . ?
O1U C1U 1.442(8) . ?
O2U C4U 1.424(8) . ?
O2U C2U 1.444(6) . ?
C1U C2U 1.460(7) . ?
C1U H1U 0.9900 . ?
C1U H2U 0.9900 . ?
C2U H3U 0.9900 . ?
C2U H4U 0.9900 . ?
C3U C4U 1.438(7) . ?
C3U H5U 0.9900 . ?
C3U H6U 0.9900 . ?
C4U H7U 0.9900 . ?
C4U H8U 0.9900 . ?
O1V C3V 1.423(6) . ?
O1V C1V 1.460(7) . ?
O2V C2V 1.429(6) . ?
O2V C4V 1.467(7) . ?
C1V C2V 1.471(8) . ?
C1V H1V 0.9900 . ?
C1V H2V 0.9900 . ?
C2V H3V 0.9900 . ?
C2V H4V 0.9900 . ?
C3V C4V 1.484(7) . ?
C3V H5V 0.9900 . ?
C3V H6V 0.9900 . ?
C4V H7V 0.9900 . ?
C4V H8V 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
C7 N1 C11 119.60(14) . . ?
C7 N1 C4 118.29(14) . . ?
C11 N1 C4 121.98(14) . . ?
O1 C1 C6 122.37(16) . . ?
O1 C1 C2 121.60(16) . . ?
C6 C1 C2 116.03(15) . . ?
C3 C2 C1 120.67(16) . . ?
C3 C2 C18 120.32(16) . . ?
C1 C2 C18 118.96(15) . . ?
C4 C3 C2 120.82(17) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.37(16) . . ?
C3 C4 N1 120.13(15) . . ?
C5 C4 N1 118.74(15) . . ?
C6 C5 C4 120.83(16) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 120.80(16) . . ?
C5 C6 C30 119.16(16) . . ?
C1 C6 C30 120.04(15) . . ?
C8 C7 N1 119.91(16) . . ?
C8 C7 C24 118.71(16) . . ?
N1 C7 C24 121.34(15) . . ?
C7 C8 C9 122.62(17) . . ?
C7 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C8 C9 C10 115.74(16) . . ?
C8 C9 C12 121.61(17) . . ?
C10 C9 C12 122.64(16) . . ?
C11 C10 C9 121.99(16) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
N1 C11 C10 119.88(16) . . ?
N1 C11 C36 120.59(15) . . ?
C10 C11 C36 119.42(15) . . ?
C17 C12 C13 118.70(17) . . ?
C17 C12 C9 121.29(17) . . ?
C13 C12 C9 120.01(17) . . ?
C14 C13 C12 120.39(19) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.81(18) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 120.63(19) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C12 120.21(18) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C19 C18 C23 117.89(17) . . ?
C19 C18 C2 121.49(16) . . ?
C23 C18 C2 120.62(17) . . ?
C20 C19 C18 121.00(19) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.16(18) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 120.84(19) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C18 120.57(19) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C29 C24 C25 119.36(17) . . ?
C29 C24 C7 122.86(17) . . ?
C25 C24 C7 117.53(17) . . ?
C26 C25 C24 119.98(19) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.63(19) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 C28 119.26(18) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 121.11(19) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C24 119.67(19) . . ?
C28 C29 H29A 120.2 . . ?
C24 C29 H29A 120.2 . . ?
C31 C30 C35 117.87(18) . . ?
C31 C30 C6 120.74(17) . . ?
C35 C30 C6 121.38(17) . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 120.82(19) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C37 C36 C41 119.34(17) . . ?
C37 C36 C11 118.80(16) . . ?
C41 C36 C11 121.59(16) . . ?
C38 C37 C36 119.74(18) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C39 C38 C37 120.52(19) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C40 C39 C38 119.81(19) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C41 C40 C39 120.42(19) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C36 120.14(19) . . ?
C40 C41 H41A 119.9 . . ?
C36 C41 H41A 119.9 . . ?
C1S O1S C3S 118.1(3) . . ?
C2S O2S C4S 110.9(3) . . ?
O1S C1S C2S 114.8(4) . . ?
O1S C1S H1S 108.6 . . ?
C2S C1S H1S 108.6 . . ?
O1S C1S H2S 108.6 . . ?
C2S C1S H2S 108.6 . . ?
H1S C1S H2S 107.5 . . ?
O2S C2S C1S 110.8(4) . . ?
O2S C2S H3S 109.5 . . ?
C1S C2S H3S 109.5 . . ?
O2S C2S H4S 109.5 . . ?
C1S C2S H4S 109.5 . . ?
H3S C2S H4S 108.1 . . ?
O1S C3S C4S 110.8(4) . . ?
O1S C3S H5S 109.5 . . ?
C4S C3S H5S 109.5 . . ?
O1S C3S H6S 109.5 . . ?
C4S C3S H6S 109.5 . . ?
H5S C3S H6S 108.1 . . ?
O2S C4S C3S 110.8(4) . . ?
O2S C4S H7S 109.5 . . ?
C3S C4S H7S 109.5 . . ?
O2S C4S H8S 109.5 . . ?
C3S C4S H8S 109.5 . . ?
H7S C4S H8S 108.1 . . ?
C3T O1T C1T 106.8(3) . . ?
C2T O2T C4T 110.8(4) . . ?
C2T C1T O1T 108.1(4) . . ?
C2T C1T H1T 110.1 . . ?
O1T C1T H1T 110.1 . . ?
C2T C1T H2T 110.1 . . ?
O1T C1T H2T 110.1 . . ?
H1T C1T H2T 108.4 . . ?
O2T C2T C1T 110.5(4) . . ?
O2T C2T H3T 109.5 . . ?
C1T C2T H3T 109.5 . . ?
O2T C2T H4T 109.5 . . ?
C1T C2T H4T 109.5 . . ?
H3T C2T H4T 108.1 . . ?
O1T C3T C4T 110.7(5) . . ?
O1T C3T H5T 109.5 . . ?
C4T C3T H5T 109.5 . . ?
O1T C3T H6T 109.5 . . ?
C4T C3T H6T 109.5 . . ?
H5T C3T H6T 108.1 . . ?
O2T C4T C3T 109.6(4) . . ?
O2T C4T H7T 109.8 . . ?
C3T C4T H7T 109.8 . . ?
O2T C4T H8T 109.8 . . ?
C3T C4T H8T 109.8 . . ?
H7T C4T H8T 108.2 . . ?
C3U O1U C1U 110.4(5) . . ?
C4U O2U C2U 111.2(5) . . ?
O1U C1U C2U 109.5(5) . . ?
O1U C1U H1U 109.8 . . ?
C2U C1U H1U 109.8 . . ?
O1U C1U H2U 109.8 . . ?
C2U C1U H2U 109.8 . . ?
H1U C1U H2U 108.2 . . ?
O2U C2U C1U 109.3(6) . . ?
O2U C2U H3U 109.8 . . ?
C1U C2U H3U 109.8 . . ?
O2U C2U H4U 109.8 . . ?
C1U C2U H4U 109.8 . . ?
H3U C2U H4U 108.3 . . ?
O1U C3U C4U 111.3(5) . . ?
O1U C3U H5U 109.4 . . ?
C4U C3U H5U 109.4 . . ?
O1U C3U H6U 109.4 . . ?
C4U C3U H6U 109.4 . . ?
H5U C3U H6U 108.0 . . ?
O2U C4U C3U 113.6(6) . . ?
O2U C4U H7U 108.8 . . ?
C3U C4U H7U 108.8 . . ?
O2U C4U H8U 108.8 . . ?
C3U C4U H8U 108.8 . . ?
H7U C4U H8U 107.7 . . ?
C3V O1V C1V 109.8(5) . . ?
C2V O2V C4V 109.4(4) . . ?
O1V C1V C2V 109.5(6) . . ?
O1V C1V H1V 109.8 . . ?
C2V C1V H1V 109.8 . . ?
O1V C1V H2V 109.8 . . ?
C2V C1V H2V 109.8 . . ?
H1V C1V H2V 108.2 . . ?
O2V C2V C1V 110.2(5) . . ?
O2V C2V H3V 109.6 . . ?
C1V C2V H3V 109.6 . . ?
O2V C2V H4V 109.6 . . ?
C1V C2V H4V 109.6 . . ?
H3V C2V H4V 108.1 . . ?
O1V C3V C4V 108.5(5) . . ?
O1V C3V H5V 110.0 . . ?
C4V C3V H5V 110.0 . . ?
O1V C3V H6V 110.0 . . ?
C4V C3V H6V 110.0 . . ?
H5V C3V H6V 108.4 . . ?
O2V C4V C3V 108.2(5) . . ?
O2V C4V H7V 110.1 . . ?
C3V C4V H7V 110.1 . . ?
O2V C4V H8V 110.1 . . ?
C3V C4V H8V 110.1 . . ?
H7V C4V H8V 108.4 . . ?

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
O1 C1 C2 C3 172.38(17) . . . . ?
C6 C1 C2 C3 -7.7(2) . . . . ?
O1 C1 C2 C18 -5.0(3) . . . . ?
C6 C1 C2 C18 174.92(15) . . . . ?
C1 C2 C3 C4 3.4(3) . . . . ?
C18 C2 C3 C4 -179.27(16) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C2 C3 C4 N1 -167.43(16) . . . . ?
C7 N1 C4 C3 57.9(2) . . . . ?
C11 N1 C4 C3 -126.32(18) . . . . ?
C7 N1 C4 C5 -112.20(18) . . . . ?
C11 N1 C4 C5 63.6(2) . . . . ?
C3 C4 C5 C6 -3.6(3) . . . . ?
N1 C4 C5 C6 166.43(16) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C30 179.07(16) . . . . ?
O1 C1 C6 C5 -173.48(17) . . . . ?
C2 C1 C6 C5 6.6(2) . . . . ?
O1 C1 C6 C30 6.3(3) . . . . ?
C2 C1 C6 C30 -173.65(16) . . . . ?
C11 N1 C7 C8 1.6(2) . . . . ?
C4 N1 C7 C8 177.53(16) . . . . ?
C11 N1 C7 C24 -176.39(16) . . . . ?
C4 N1 C7 C24 -0.5(2) . . . . ?
N1 C7 C8 C9 -4.3(3) . . . . ?
C24 C7 C8 C9 173.80(17) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C9 C12 -178.85(17) . . . . ?
C8 C9 C10 C11 2.7(3) . . . . ?
C12 C9 C10 C11 -176.39(17) . . . . ?
C7 N1 C11 C10 3.0(2) . . . . ?
C4 N1 C11 C10 -172.77(16) . . . . ?
C7 N1 C11 C36 -173.21(16) . . . . ?
C4 N1 C11 C36 11.0(2) . . . . ?
C9 C10 C11 N1 -5.2(3) . . . . ?
C9 C10 C11 C36 171.02(16) . . . . ?
C8 C9 C12 C17 162.54(18) . . . . ?
C10 C9 C12 C17 -18.5(3) . . . . ?
C8 C9 C12 C13 -16.9(3) . . . . ?
C10 C9 C12 C13 162.10(18) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C9 C12 C13 C14 178.61(19) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C12 1.4(3) . . . . ?
C13 C12 C17 C16 -0.5(3) . . . . ?
C9 C12 C17 C16 -179.94(17) . . . . ?
C3 C2 C18 C19 -41.2(2) . . . . ?
C1 C2 C18 C19 136.19(18) . . . . ?
C3 C2 C18 C23 139.76(18) . . . . ?
C1 C2 C18 C23 -42.8(2) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
C2 C18 C19 C20 -179.80(17) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C2 C18 C23 C22 179.32(17) . . . . ?
C8 C7 C24 C29 -119.2(2) . . . . ?
N1 C7 C24 C29 58.8(2) . . . . ?
C8 C7 C24 C25 54.9(2) . . . . ?
N1 C7 C24 C25 -127.11(19) . . . . ?
C29 C24 C25 C26 -0.8(3) . . . . ?
C7 C24 C25 C26 -175.09(18) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
C7 C24 C29 C28 174.29(18) . . . . ?
C5 C6 C30 C31 -46.2(3) . . . . ?
C1 C6 C30 C31 133.96(19) . . . . ?
C5 C6 C30 C35 132.54(19) . . . . ?
C1 C6 C30 C35 -47.2(2) . . . . ?
C35 C30 C31 C32 -2.0(3) . . . . ?
C6 C30 C31 C32 176.87(19) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C30 -0.5(3) . . . . ?
C31 C30 C35 C34 1.9(3) . . . . ?
C6 C30 C35 C34 -176.88(18) . . . . ?
N1 C11 C36 C37 -137.44(17) . . . . ?
C10 C11 C36 C37 46.3(2) . . . . ?
N1 C11 C36 C41 48.7(2) . . . . ?
C10 C11 C36 C41 -127.56(19) . . . . ?
C41 C36 C37 C38 -2.2(3) . . . . ?
C11 C36 C37 C38 -176.23(18) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C39 C40 C41 C36 0.8(3) . . . . ?
C37 C36 C41 C40 1.0(3) . . . . ?
C11 C36 C41 C40 174.85(18) . . . . ?
C3S O1S C1S C2S 43.8(7) . . . . ?
C4S O2S C2S C1S 56.7(6) . . . . ?
O1S C1S C2S O2S -49.0(6) . . . . ?
C1S O1S C3S C4S -44.0(7) . . . . ?
C2S O2S C4S C3S -58.7(6) . . . . ?
O1S C3S C4S O2S 50.0(7) . . . . ?
C3T O1T C1T C2T -60.6(5) . . . . ?
C4T O2T C2T C1T -57.4(6) . . . . ?
O1T C1T C2T O2T 56.8(5) . . . . ?
C1T O1T C3T C4T 63.3(6) . . . . ?
C2T O2T C4T C3T 57.9(7) . . . . ?
O1T C3T C4T O2T -64.0(7) . . . . ?
C3U O1U C1U C2U 60.1(8) . . . . ?
C4U O2U C2U C1U 56.6(10) . . . . ?
O1U C1U C2U O2U -60.6(10) . . . . ?
C1U O1U C3U C4U -55.0(7) . . . . ?
C2U O2U C4U C3U -52.9(13) . . . . ?
O1U C3U C4U O2U 51.8(12) . . . . ?
C3V O1V C1V C2V -59.7(10) . . . . ?
C4V O2V C2V C1V -59.5(8) . . . . ?
O1V C1V C2V O2V 58.2(10) . . . . ?
C1V O1V C3V C4V 62.0(8) . . . . ?
C2V O2V C4V C3V 61.2(7) . . . . ?
O1V C3V C4V O2V -62.5(8) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-Dioxane'
####################################################################### 
# 
# 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_CH_B2_0022
_database_code_depnum_ccdc_archive 'CCDC 1827189'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2013

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP046
_cambridge_data_id               CH_B2_0022
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 2(H2 O)'
_chemical_formula_sum            'C41 H33 N O3'
_chemical_formula_weight         587.68
# Crystallisation: slow evaporation of methanol solution
# Solvent molecules assumed to be water. H atoms are omitted from the model.
# The sum from the atom sites is therefore 32 H atoms per unit cell short of
# the stated formula.

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.9431(4)
_cell_length_b                   20.0249(4)
_cell_length_c                   23.9395(5)
_cell_angle_alpha                101.674(2)
_cell_angle_beta                 105.876(2)
_cell_angle_gamma                118.124(5)
_cell_volume                     6342.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      66.60

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83913
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         67.125
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             22486
_reflns_number_gt                11663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The identity of the solvent molecules is not clear. The crystals were grown
from methanol. The O atoms are clear in the model, but there is no clear
electron density suggesting methanol molecules. The solvent molecules are 
therefore assumed to be water. Residual electron density associated with the
solvent is less then 1 Å from the O atoms.

Hydrogen-bonded chains are clearly formed between two of the molecules of
Reichardt's dye. It is difficult to place 2 H atoms per O atom into this 
chain (the non-H-bonded H atom is problematic). For this reason, the H atoms
were omitted from the model. The sum from the atom sites is therefore 32 H
atoms per unit cell short of that suggested by the moiety formula.

This structure is a polytype of CH_B2_0019, containing water and chloroform.
The unit cell of this structure has been chosen to emphasise this polytypic
relationship (this is not the reduced cell). Sections in the ab planes are
identical in the two structures, but the c axis is defined differently
(corresponding to an offset of adjacent sections roughly perpendicular to
the b axis).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+4.5709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22486
_refine_ls_number_parameters     1581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.1968
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.064

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.1380(3) 0.8741(2) 0.8791(2) 0.0571(10) Uani 1 1 d . . . . .
N1A N 0.0066(3) 0.5483(2) 0.83822(19) 0.0330(9) Uani 1 1 d . . . . .
C1A C 0.1084(4) 0.7989(3) 0.8693(2) 0.0416(12) Uani 1 1 d . . . . .
C2A C 0.1690(3) 0.7689(3) 0.8630(2) 0.0391(11) Uani 1 1 d . . . . .
C3A C 0.1341(3) 0.6871(3) 0.8539(2) 0.0351(10) Uani 1 1 d . . . . .
H3AA H 0.1753 0.6681 0.8514 0.042 Uiso 1 1 calc R U . . .
C4A C 0.0403(3) 0.6333(3) 0.8485(2) 0.0358(11) Uani 1 1 d . . . . .
C5A C -0.0205(3) 0.6598(3) 0.8541(2) 0.0362(11) Uani 1 1 d . . . . .
H5AA H -0.0848 0.6219 0.8499 0.043 Uiso 1 1 calc R U . . .
C6A C 0.0122(3) 0.7415(3) 0.8659(2) 0.0382(11) Uani 1 1 d . . . . .
C7A C 0.0032(3) 0.4998(3) 0.7865(2) 0.0306(10) Uani 1 1 d . . . . .
C8A C -0.0356(3) 0.4178(3) 0.7753(2) 0.0361(11) Uani 1 1 d . . . . .
H8AA H -0.0366 0.3846 0.7402 0.043 Uiso 1 1 calc R U . . .
C9A C -0.0731(3) 0.3826(3) 0.8142(2) 0.0334(10) Uani 1 1 d . . . . .
C10A C -0.0659(3) 0.4328(3) 0.8672(2) 0.0336(10) Uani 1 1 d . . . . .
H10A H -0.0892 0.4102 0.8950 0.040 Uiso 1 1 calc R U . . .
C11A C -0.0248(3) 0.5162(3) 0.8802(2) 0.0332(10) Uani 1 1 d . . . . .
C12A C -0.1190(3) 0.2931(3) 0.7991(2) 0.0323(10) Uani 1 1 d . . . . .
C13A C -0.0859(3) 0.2521(3) 0.7684(3) 0.0408(12) Uani 1 1 d . . . . .
H13A H -0.0330 0.2814 0.7577 0.049 Uiso 1 1 calc R U . . .
C14A C -0.1306(4) 0.1683(3) 0.7534(3) 0.0482(13) Uani 1 1 d . . . . .
H14A H -0.1066 0.1407 0.7337 0.058 Uiso 1 1 calc R U . . .
C15A C -0.2097(4) 0.1246(3) 0.7669(2) 0.0397(11) Uani 1 1 d . . . . .
H15A H -0.2415 0.0669 0.7553 0.048 Uiso 1 1 calc R U . . .
C16A C -0.2422(3) 0.1653(3) 0.7973(2) 0.0361(11) Uani 1 1 d . . . . .
H16A H -0.2961 0.1354 0.8070 0.043 Uiso 1 1 calc R U . . .
C17A C -0.1975(3) 0.2490(3) 0.8140(2) 0.0305(10) Uani 1 1 d . . . . .
H17A H -0.2200 0.2764 0.8354 0.037 Uiso 1 1 calc R U . . .
C18A C 0.2703(3) 0.8215(3) 0.8671(2) 0.0409(12) Uani 1 1 d . . . . .
C19A C 0.3104(4) 0.7857(3) 0.8386(3) 0.0459(13) Uani 1 1 d . . . . .
H19A H 0.2691 0.7292 0.8111 0.055 Uiso 1 1 calc R U . . .
C20A C 0.4091(4) 0.8309(4) 0.8494(3) 0.0545(14) Uani 1 1 d . . . . .
H20A H 0.4356 0.8048 0.8311 0.065 Uiso 1 1 calc R U . . .
C21A C 0.4689(4) 0.9141(4) 0.8871(3) 0.0592(16) Uani 1 1 d . . . . .
H21A H 0.5367 0.9452 0.8950 0.071 Uiso 1 1 calc R U . . .
C22A C 0.4306(4) 0.9516(3) 0.9128(3) 0.0511(14) Uani 1 1 d . . . . .
H22A H 0.4714 1.0090 0.9374 0.061 Uiso 1 1 calc R U . . .
C23A C 0.3313(4) 0.9061(3) 0.9034(3) 0.0463(13) Uani 1 1 d . . . . .
H23A H 0.3056 0.9329 0.9218 0.056 Uiso 1 1 calc R U . . .
C24A C 0.0422(3) 0.5341(3) 0.7434(2) 0.0338(10) Uani 1 1 d . . . . .
C25A C 0.1098(4) 0.5203(3) 0.7311(3) 0.0425(12) Uani 1 1 d . . . . .
H25A H 0.1279 0.4890 0.7496 0.051 Uiso 1 1 calc R U . . .
C26A C 0.1511(4) 0.5513(4) 0.6928(3) 0.0528(14) Uani 1 1 d . . . . .
H26A H 0.1993 0.5432 0.6863 0.063 Uiso 1 1 calc R U . . .
C27A C 0.1227(4) 0.5941(3) 0.6637(3) 0.0520(14) Uani 1 1 d . . . . .
H27A H 0.1507 0.6152 0.6370 0.062 Uiso 1 1 calc R U . . .
C28A C 0.0528(4) 0.6059(3) 0.6741(3) 0.0445(12) Uani 1 1 d . . . . .
H28A H 0.0325 0.6348 0.6537 0.053 Uiso 1 1 calc R U . . .
C29A C 0.0120(3) 0.5764(3) 0.7134(2) 0.0397(11) Uani 1 1 d . . . . .
H29A H -0.0360 0.5847 0.7199 0.048 Uiso 1 1 calc R U . . .
C30A C -0.0499(4) 0.7692(3) 0.8787(3) 0.0466(13) Uani 1 1 d . . . . .
C31A C -0.0906(4) 0.7485(3) 0.9204(3) 0.0534(14) Uani 1 1 d . . . . .
H31A H -0.0776 0.7160 0.9404 0.064 Uiso 1 1 calc R U . . .
C32A C -0.1494(5) 0.7730(4) 0.9344(4) 0.0717(19) Uani 1 1 d . . . . .
H32A H -0.1751 0.7587 0.9639 0.086 Uiso 1 1 calc R U . . .
C33A C -0.1698(6) 0.8186(5) 0.9044(5) 0.103(3) Uani 1 1 d . . . . .
H33A H -0.2103 0.8359 0.9129 0.124 Uiso 1 1 calc R U . . .
C34A C -0.1318(7) 0.8389(5) 0.8625(6) 0.113(4) Uani 1 1 d . . . . .
H34A H -0.1470 0.8699 0.8418 0.135 Uiso 1 1 calc R U . . .
C35A C -0.0717(5) 0.8159(4) 0.8491(4) 0.081(2) Uani 1 1 d . . . . .
H35A H -0.0454 0.8315 0.8201 0.097 Uiso 1 1 calc R U . . .
C36A C -0.0122(3) 0.5711(3) 0.9382(2) 0.0341(10) Uani 1 1 d . . . . .
C37A C -0.0930(4) 0.5487(3) 0.9532(2) 0.0400(11) Uani 1 1 d . . . . .
H37A H -0.1545 0.4976 0.9274 0.048 Uiso 1 1 calc R U . . .
C38A C -0.0828(4) 0.6016(3) 1.0060(3) 0.0425(12) Uani 1 1 d . . . . .
H38A H -0.1379 0.5868 1.0159 0.051 Uiso 1 1 calc R U . . .
C39A C 0.0066(4) 0.6756(3) 1.0444(3) 0.0467(13) Uani 1 1 d . . . . .
H39A H 0.0126 0.7118 1.0803 0.056 Uiso 1 1 calc R U . . .
C40A C 0.0872(4) 0.6971(3) 1.0308(2) 0.0446(12) Uani 1 1 d . . . . .
H40A H 0.1488 0.7477 1.0577 0.053 Uiso 1 1 calc R U . . .
C41A C 0.0792(3) 0.6457(3) 0.9784(2) 0.0366(11) Uani 1 1 d . . . . .
H41A H 0.1351 0.6607 0.9695 0.044 Uiso 1 1 calc R U . . .
O1B O 0.5291(2) 0.21310(19) 0.78633(14) 0.0333(7) Uani 1 1 d . . . . .
N1B N 0.1742(3) 0.0970(2) 0.81002(18) 0.0308(8) Uani 1 1 d . . . . .
C1B C 0.4441(3) 0.1824(3) 0.7892(2) 0.0282(9) Uani 1 1 d . . . . .
C2B C 0.4299(3) 0.1531(3) 0.8379(2) 0.0288(9) Uani 1 1 d . . . . .
C3B C 0.3412(3) 0.1241(3) 0.8434(2) 0.0314(10) Uani 1 1 d . . . . .
H3BA H 0.3327 0.1050 0.8759 0.038 Uiso 1 1 calc R U . . .
C4B C 0.2654(3) 0.1230(3) 0.8016(2) 0.0292(10) Uani 1 1 d . . . . .
C5B C 0.2750(3) 0.1480(3) 0.7529(2) 0.0311(10) Uani 1 1 d . . . . .
H5BA H 0.2217 0.1465 0.7247 0.037 Uiso 1 1 calc R U . . .
C6B C 0.3622(3) 0.1758(3) 0.7441(2) 0.0273(9) Uani 1 1 d . . . . .
C7B C 0.1720(3) 0.1511(3) 0.8529(2) 0.0368(11) Uani 1 1 d . . . . .
C8B C 0.0851(3) 0.1274(3) 0.8594(2) 0.0404(12) Uani 1 1 d . . . . .
H8BA H 0.0839 0.1659 0.8892 0.048 Uiso 1 1 calc R U . . .
C9B C 0.0000(3) 0.0495(3) 0.8238(2) 0.0356(11) Uani 1 1 d . . . . .
C10B C 0.0062(3) -0.0044(3) 0.7811(2) 0.0339(10) Uani 1 1 d . . . . .
H10B H -0.0507 -0.0587 0.7561 0.041 Uiso 1 1 calc R U . . .
C11B C 0.0925(3) 0.0187(3) 0.7741(2) 0.0332(10) Uani 1 1 d . . . . .
C12B C -0.0916(3) 0.0236(3) 0.8332(2) 0.0363(11) Uani 1 1 d . . . . .
C13B C -0.0878(4) 0.0574(4) 0.8908(3) 0.0562(15) Uani 1 1 d . . . . .
H13B H -0.0257 0.1000 0.9248 0.067 Uiso 1 1 calc R U . . .
C14B C -0.1735(5) 0.0304(4) 0.8998(4) 0.0708(19) Uani 1 1 d . . . . .
H14B H -0.1699 0.0536 0.9399 0.085 Uiso 1 1 calc R U . . .
C15B C -0.2635(5) -0.0303(4) 0.8504(4) 0.0687(19) Uani 1 1 d . . . . .
H15B H -0.3222 -0.0486 0.8566 0.082 Uiso 1 1 calc R U . . .
C16B C -0.2702(4) -0.0648(4) 0.7925(3) 0.0542(16) Uani 1 1 d . . . . .
H16B H -0.3329 -0.1071 0.7588 0.065 Uiso 1 1 calc R U . . .
C17B C -0.1842(3) -0.0374(3) 0.7833(3) 0.0430(12) Uani 1 1 d . . . . .
H17B H -0.1885 -0.0603 0.7429 0.052 Uiso 1 1 calc R U . . .
C18B C 0.5106(3) 0.1539(3) 0.8834(2) 0.0295(9) Uani 1 1 d . . . . .
C19B C 0.5349(3) 0.1810(3) 0.9481(2) 0.0337(10) Uani 1 1 d . . . . .
H19B H 0.5000 0.2002 0.9631 0.040 Uiso 1 1 calc R U . . .
C20B C 0.6084(3) 0.1805(3) 0.9903(2) 0.0390(11) Uani 1 1 d . . . . .
H20B H 0.6232 0.1990 1.0340 0.047 Uiso 1 1 calc R U . . .
C21B C 0.6608(3) 0.1531(3) 0.9696(2) 0.0344(10) Uani 1 1 d . . . . .
H21B H 0.7124 0.1539 0.9989 0.041 Uiso 1 1 calc R U . . .
C22B C 0.6368(3) 0.1246(3) 0.9055(2) 0.0345(10) Uani 1 1 d . . . . .
H22B H 0.6711 0.1045 0.8907 0.041 Uiso 1 1 calc R U . . .
C23B C 0.5633(3) 0.1253(3) 0.8633(2) 0.0292(9) Uani 1 1 d . . . . .
H23B H 0.5481 0.1060 0.8197 0.035 Uiso 1 1 calc R U . . .
C24B C 0.2636(3) 0.2338(3) 0.8956(2) 0.0392(12) Uani 1 1 d . . . . .
C25B C 0.3216(4) 0.2426(4) 0.9532(3) 0.0563(15) Uani 1 1 d . . . . .
H25B H 0.3052 0.1962 0.9641 0.068 Uiso 1 1 calc R U . . .
C26B C 0.4047(4) 0.3206(4) 0.9956(3) 0.0652(18) Uani 1 1 d . . . . .
H26B H 0.4459 0.3275 1.0353 0.078 Uiso 1 1 calc R U . . .
C27B C 0.4263(5) 0.3864(4) 0.9796(3) 0.0692(19) Uani 1 1 d . . . . .
H27B H 0.4827 0.4393 1.0087 0.083 Uiso 1 1 calc R U . . .
C28B C 0.3679(5) 0.3781(4) 0.9220(4) 0.079(2) Uani 1 1 d . . . . .
H28B H 0.3841 0.4247 0.9113 0.095 Uiso 1 1 calc R U . . .
C29B C 0.2857(4) 0.3009(3) 0.8801(3) 0.0615(16) Uani 1 1 d . . . . .
H29B H 0.2445 0.2943 0.8405 0.074 Uiso 1 1 calc R U . . .
C30B C 0.3653(3) 0.1951(3) 0.6877(2) 0.0282(9) Uani 1 1 d . . . . .
C31B C 0.2806(3) 0.1524(3) 0.6308(2) 0.0351(11) Uani 1 1 d . . . . .
H31B H 0.2198 0.1100 0.6281 0.042 Uiso 1 1 calc R U . . .
C32B C 0.2835(4) 0.1706(3) 0.5778(2) 0.0388(11) Uani 1 1 d . . . . .
H32B H 0.2245 0.1407 0.5398 0.047 Uiso 1 1 calc R U . . .
C33B C 0.3695(4) 0.2306(3) 0.5797(2) 0.0411(12) Uani 1 1 d . . . . .
H33B H 0.3710 0.2419 0.5432 0.049 Uiso 1 1 calc R U . . .
C34B C 0.4548(4) 0.2747(3) 0.6357(2) 0.0391(11) Uani 1 1 d . . . . .
H34B H 0.5149 0.3171 0.6377 0.047 Uiso 1 1 calc R U . . .
C35B C 0.4529(3) 0.2575(3) 0.6889(2) 0.0330(10) Uani 1 1 d . . . . .
H35B H 0.5121 0.2885 0.7268 0.040 Uiso 1 1 calc R U . . .
C36B C 0.0984(3) -0.0422(3) 0.7310(2) 0.0322(10) Uani 1 1 d . . . . .
C37B C 0.0817(3) -0.0492(3) 0.6691(2) 0.0420(12) Uani 1 1 d . . . . .
H37B H 0.0722 -0.0117 0.6544 0.050 Uiso 1 1 calc R U . . .
C38B C 0.0793(4) -0.1125(4) 0.6290(3) 0.0561(15) Uani 1 1 d . . . . .
H38B H 0.0680 -0.1181 0.5867 0.067 Uiso 1 1 calc R U . . .
C39B C 0.0930(4) -0.1665(3) 0.6504(3) 0.0526(15) Uani 1 1 d . . . . .
H39B H 0.0912 -0.2092 0.6229 0.063 Uiso 1 1 calc R U . . .
C40B C 0.1092(4) -0.1591(3) 0.7115(3) 0.0498(14) Uani 1 1 d . . . . .
H40B H 0.1186 -0.1968 0.7259 0.060 Uiso 1 1 calc R U . . .
C41B C 0.1122(3) -0.0966(3) 0.7527(3) 0.0432(12) Uani 1 1 d . . . . .
H41B H 0.1235 -0.0916 0.7949 0.052 Uiso 1 1 calc R U . . .
O1C O 0.4629(2) -0.29152(19) 0.56378(19) 0.0486(9) Uani 1 1 d . . . . .
N1C N 0.5771(2) 0.0325(2) 0.61775(17) 0.0258(8) Uani 1 1 d . . . . .
C1C C 0.4879(3) -0.2171(3) 0.5734(2) 0.0333(10) Uani 1 1 d . . . . .
C2C C 0.4152(3) -0.1969(3) 0.5587(2) 0.0316(10) Uani 1 1 d . . . . .
C3C C 0.4461(3) -0.1156(3) 0.5706(2) 0.0300(10) Uani 1 1 d . . . . .
H3CA H 0.3982 -0.1028 0.5589 0.036 Uiso 1 1 calc R U . . .
C4C C 0.5459(3) -0.0531(3) 0.5994(2) 0.0278(9) Uani 1 1 d . . . . .
C5C C 0.6170(3) -0.0705(3) 0.6137(2) 0.0278(9) Uani 1 1 d . . . . .
H5CA H 0.6851 -0.0271 0.6326 0.033 Uiso 1 1 calc R U . . .
C6C C 0.5899(3) -0.1505(3) 0.6007(2) 0.0306(10) Uani 1 1 d . . . . .
C7C C 0.5488(3) 0.0635(3) 0.6596(2) 0.0276(9) Uani 1 1 d . . . . .
C8C C 0.5798(3) 0.1450(3) 0.6787(2) 0.0291(9) Uani 1 1 d . . . . .
H8CA H 0.5578 0.1651 0.7063 0.035 Uiso 1 1 calc R U . . .
C9C C 0.6426(3) 0.1984(3) 0.6582(2) 0.0274(9) Uani 1 1 d . . . . .
C10C C 0.6687(3) 0.1650(3) 0.6159(2) 0.0292(9) Uani 1 1 d . . . . .
H10C H 0.7101 0.1998 0.6004 0.035 Uiso 1 1 calc R U . . .
C11C C 0.6375(3) 0.0832(3) 0.5953(2) 0.0273(9) Uani 1 1 d . . . . .
C12C C 0.6821(3) 0.2871(2) 0.6812(2) 0.0268(9) Uani 1 1 d . . . . .
C13C C 0.6896(3) 0.3267(3) 0.7390(2) 0.0284(9) Uani 1 1 d . . . . .
H13C H 0.6656 0.2959 0.7628 0.034 Uiso 1 1 calc R U . . .
C14C C 0.7321(3) 0.4112(3) 0.7626(2) 0.0351(11) Uani 1 1 d . . . . .
H14C H 0.7372 0.4380 0.8023 0.042 Uiso 1 1 calc R U . . .
C15C C 0.7668(3) 0.4559(3) 0.7274(2) 0.0367(11) Uani 1 1 d . . . . .
H15C H 0.7964 0.5136 0.7435 0.044 Uiso 1 1 calc R U . . .
C16C C 0.7586(4) 0.4173(3) 0.6696(2) 0.0391(11) Uani 1 1 d . . . . .
H16C H 0.7816 0.4483 0.6457 0.047 Uiso 1 1 calc R U . . .
C17C C 0.7171(3) 0.3334(3) 0.6461(2) 0.0344(10) Uani 1 1 d . . . . .
H17C H 0.7122 0.3071 0.6064 0.041 Uiso 1 1 calc R U . . .
C18C C 0.3075(3) -0.2615(3) 0.5330(2) 0.0339(10) Uani 1 1 d . . . . .
C19C C 0.2451(4) -0.2423(3) 0.5481(3) 0.0553(15) Uani 1 1 d . . . . .
H19C H 0.2719 -0.1877 0.5750 0.066 Uiso 1 1 calc R U . . .
C20C C 0.1450(4) -0.3006(4) 0.5249(4) 0.079(2) Uani 1 1 d . . . . .
H20C H 0.1041 -0.2859 0.5361 0.095 Uiso 1 1 calc R U . . .
C21C C 0.1038(4) -0.3806(4) 0.4853(3) 0.0678(19) Uani 1 1 d . . . . .
H21C H 0.0347 -0.4206 0.4687 0.081 Uiso 1 1 calc R U . . .
C22C C 0.1638(4) -0.4014(3) 0.4703(3) 0.0531(14) Uani 1 1 d . . . . .
H22C H 0.1362 -0.4563 0.4436 0.064 Uiso 1 1 calc R U . . .
C23C C 0.2644(3) -0.3434(3) 0.4937(2) 0.0394(11) Uani 1 1 d . . . . .
H23C H 0.3049 -0.3591 0.4830 0.047 Uiso 1 1 calc R U . . .
C24C C 0.4868(3) 0.0107(3) 0.6860(2) 0.0286(9) Uani 1 1 d . . . . .
C25C C 0.4086(3) 0.0157(3) 0.6894(2) 0.0320(10) Uani 1 1 d . . . . .
H25C H 0.3943 0.0500 0.6728 0.038 Uiso 1 1 calc R U . . .
C26C C 0.3516(3) -0.0286(3) 0.7165(2) 0.0374(11) Uani 1 1 d . . . . .
H26C H 0.2985 -0.0248 0.7183 0.045 Uiso 1 1 calc R U . . .
C27C C 0.3721(3) -0.0784(3) 0.7411(2) 0.0395(11) Uani 1 1 d . . . . .
H27C H 0.3328 -0.1091 0.7596 0.047 Uiso 1 1 calc R U . . .
C28C C 0.4497(4) -0.0834(3) 0.7387(3) 0.0425(12) Uani 1 1 d . . . . .
H28C H 0.4633 -0.1178 0.7555 0.051 Uiso 1 1 calc R U . . .
C29C C 0.5080(3) -0.0389(3) 0.7121(2) 0.0350(10) Uani 1 1 d . . . . .
H29C H 0.5621 -0.0420 0.7116 0.042 Uiso 1 1 calc R U . . .
C30C C 0.6679(3) -0.1672(3) 0.6156(2) 0.0340(10) Uani 1 1 d . . . . .
C31C C 0.7433(3) -0.1328(3) 0.5960(2) 0.0367(11) Uani 1 1 d . . . . .
H31C H 0.7435 -0.0994 0.5729 0.044 Uiso 1 1 calc R U . . .
C32C C 0.8179(4) -0.1467(3) 0.6097(3) 0.0453(13) Uani 1 1 d . . . . .
H32C H 0.8685 -0.1230 0.5960 0.054 Uiso 1 1 calc R U . . .
C33C C 0.8186(4) -0.1949(3) 0.6433(3) 0.0549(16) Uani 1 1 d . . . . .
H33C H 0.8698 -0.2043 0.6529 0.066 Uiso 1 1 calc R U . . .
C34C C 0.7449(4) -0.2293(3) 0.6628(3) 0.0521(15) Uani 1 1 d . . . . .
H34C H 0.7455 -0.2626 0.6859 0.063 Uiso 1 1 calc R U . . .
C35C C 0.6697(4) -0.2161(3) 0.6493(2) 0.0413(12) Uani 1 1 d . . . . .
H35C H 0.6193 -0.2404 0.6630 0.050 Uiso 1 1 calc R U . . .
C36C C 0.6708(3) 0.0547(3) 0.5510(2) 0.0288(9) Uani 1 1 d . . . . .
C37C C 0.7676(3) 0.1099(3) 0.5595(2) 0.0331(10) Uani 1 1 d . . . . .
H37C H 0.8102 0.1603 0.5955 0.040 Uiso 1 1 calc R U . . .
C38C C 0.8017(4) 0.0918(3) 0.5163(3) 0.0423(12) Uani 1 1 d . . . . .
H38C H 0.8668 0.1303 0.5220 0.051 Uiso 1 1 calc R U . . .
C39C C 0.7408(4) 0.0175(3) 0.4646(2) 0.0426(12) Uani 1 1 d . . . . .
H39C H 0.7642 0.0052 0.4348 0.051 Uiso 1 1 calc R U . . .
C40C C 0.6462(4) -0.0389(3) 0.4563(2) 0.0376(11) Uani 1 1 d . . . . .
H40C H 0.6053 -0.0903 0.4213 0.045 Uiso 1 1 calc R U . . .
C41C C 0.6109(3) -0.0208(3) 0.4985(2) 0.0295(10) Uani 1 1 d . . . . .
H41C H 0.5455 -0.0596 0.4921 0.035 Uiso 1 1 calc R U . . .
O1D O 0.1053(2) 0.3336(2) 0.74631(18) 0.0513(10) Uani 1 1 d . . . . .
N1D N 0.4435(3) 0.4517(2) 0.7070(2) 0.0398(10) Uani 1 1 d . . . . .
C1D C 0.1881(3) 0.3579(3) 0.7429(2) 0.0402(12) Uani 1 1 d . . . . .
C2D C 0.2752(3) 0.4396(3) 0.7830(2) 0.0378(11) Uani 1 1 d . . . . .
C3D C 0.3585(3) 0.4674(3) 0.7709(3) 0.0421(12) Uani 1 1 d . . . . .
H3DA H 0.4146 0.5222 0.7954 0.051 Uiso 1 1 calc R U . . .
C4D C 0.3610(3) 0.4168(3) 0.7239(2) 0.0398(11) Uani 1 1 d . . . . .
C5D C 0.2819(3) 0.3347(3) 0.6891(2) 0.0377(11) Uani 1 1 d . . . . .
H5DA H 0.2866 0.2994 0.6590 0.045 Uiso 1 1 calc R U . . .
C6D C 0.1970(3) 0.3049(3) 0.6987(2) 0.0385(11) Uani 1 1 d . . . . .
C7D C 0.5372(3) 0.4864(3) 0.7495(2) 0.0383(11) Uani 1 1 d . . . . .
C8D C 0.6141(3) 0.5229(3) 0.7323(3) 0.0401(12) Uani 1 1 d . . . . .
H8DA H 0.6800 0.5489 0.7628 0.048 Uiso 1 1 calc R U . . .
C9D C 0.5988(3) 0.5230(3) 0.6725(3) 0.0398(12) Uani 1 1 d . . . . .
C10D C 0.5016(3) 0.4854(3) 0.6296(3) 0.0441(12) Uani 1 1 d . . . . .
H10D H 0.4876 0.4825 0.5877 0.053 Uiso 1 1 calc R U . . .
C11D C 0.4248(3) 0.4520(3) 0.6475(3) 0.0424(12) Uani 1 1 d . . . . .
C12D C 0.6825(3) 0.5591(3) 0.6551(3) 0.0407(12) Uani 1 1 d . . . . .
C13D C 0.7777(3) 0.6229(3) 0.7014(3) 0.0449(13) Uani 1 1 d . . . . .
H13D H 0.7884 0.6440 0.7440 0.054 Uiso 1 1 calc R U . . .
C14D C 0.8560(4) 0.6552(3) 0.6848(3) 0.0546(17) Uani 1 1 d . . . . .
H14D H 0.9205 0.6986 0.7160 0.065 Uiso 1 1 calc R U . . .
C15D C 0.8408(4) 0.6245(4) 0.6228(3) 0.0602(17) Uani 1 1 d . . . . .
H15D H 0.8947 0.6469 0.6116 0.072 Uiso 1 1 calc R U . . .
C16D C 0.7475(4) 0.5616(4) 0.5773(3) 0.0567(15) Uani 1 1 d . . . . .
H16D H 0.7370 0.5404 0.5348 0.068 Uiso 1 1 calc R U . . .
C17D C 0.6686(4) 0.5290(3) 0.5939(3) 0.0470(13) Uani 1 1 d . . . . .
H17D H 0.6044 0.4854 0.5625 0.056 Uiso 1 1 calc R U . . .
C18D C 0.2761(3) 0.4966(3) 0.8340(2) 0.0343(11) Uani 1 1 d . . . . .
C19D C 0.3389(3) 0.5824(3) 0.8530(3) 0.0430(12) Uani 1 1 d . . . . .
H19D H 0.3798 0.6033 0.8322 0.052 Uiso 1 1 calc R U . . .
C20D C 0.3425(4) 0.6368(3) 0.9010(3) 0.0474(13) Uani 1 1 d . . . . .
H20D H 0.3870 0.6943 0.9135 0.057 Uiso 1 1 calc R U . . .
C21D C 0.2817(4) 0.6082(3) 0.9311(3) 0.0477(13) Uani 1 1 d . . . . .
H21D H 0.2834 0.6455 0.9638 0.057 Uiso 1 1 calc R U . . .
C22D C 0.2180(4) 0.5236(3) 0.9123(3) 0.0468(13) Uani 1 1 d . . . . .
H22D H 0.1756 0.5032 0.9323 0.056 Uiso 1 1 calc R U . . .
C23D C 0.2155(4) 0.4686(3) 0.8651(2) 0.0419(12) Uani 1 1 d . . . . .
H23D H 0.1722 0.4112 0.8535 0.050 Uiso 1 1 calc R U . . .
C24D C 0.5597(3) 0.4823(3) 0.8129(3) 0.0435(12) Uani 1 1 d . . . . .
C25D C 0.6366(4) 0.5537(4) 0.8654(3) 0.0559(15) Uani 1 1 d . . . . .
H25D H 0.6680 0.6046 0.8607 0.067 Uiso 1 1 calc R U . . .
C26D C 0.6675(4) 0.5511(4) 0.9238(3) 0.0649(17) Uani 1 1 d . . . . .
H26D H 0.7184 0.6005 0.9595 0.078 Uiso 1 1 calc R U . . .
C27D C 0.6250(5) 0.4775(5) 0.9309(3) 0.0688(18) Uani 1 1 d . . . . .
H27D H 0.6482 0.4757 0.9711 0.083 Uiso 1 1 calc R U . . .
C28D C 0.5486(5) 0.4061(4) 0.8796(3) 0.0670(17) Uani 1 1 d . . . . .
H28D H 0.5191 0.3553 0.8846 0.080 Uiso 1 1 calc R U . . .
C29D C 0.5149(5) 0.4085(4) 0.8209(3) 0.0546(15) Uani 1 1 d . . . . .
H29D H 0.4610 0.3595 0.7859 0.066 Uiso 1 1 calc R U . . .
C30D C 0.1135(3) 0.2173(3) 0.6599(2) 0.0367(11) Uani 1 1 d . . . . .
C31D C 0.0929(3) 0.1813(3) 0.5968(2) 0.0390(11) Uani 1 1 d . . . . .
H31D H 0.1287 0.2143 0.5779 0.047 Uiso 1 1 calc R U . . .
C32D C 0.0206(4) 0.0978(3) 0.5613(3) 0.0454(13) Uani 1 1 d . . . . .
H32D H 0.0093 0.0737 0.5190 0.054 Uiso 1 1 calc R U . . .
C33D C -0.0344(4) 0.0501(3) 0.5877(3) 0.0455(13) Uani 1 1 d . . . . .
H33D H -0.0844 -0.0066 0.5634 0.055 Uiso 1 1 calc R U . . .
C34D C -0.0166(4) 0.0852(3) 0.6500(3) 0.0448(13) Uani 1 1 d . . . . .
H34D H -0.0543 0.0523 0.6681 0.054 Uiso 1 1 calc R U . . .
C35D C 0.0561(3) 0.1682(3) 0.6857(3) 0.0414(12) Uani 1 1 d . . . . .
H35D H 0.0672 0.1918 0.7280 0.050 Uiso 1 1 calc R U . . .
C36D C 0.3221(3) 0.4182(3) 0.6026(3) 0.0440(12) Uani 1 1 d . . . . .
C37D C 0.2757(4) 0.3514(3) 0.5459(2) 0.0434(12) Uani 1 1 d . . . . .
H37D H 0.3104 0.3286 0.5355 0.052 Uiso 1 1 calc R U . . .
C38D C 0.1792(4) 0.3181(4) 0.5047(3) 0.0558(15) Uani 1 1 d . . . . .
H38D H 0.1475 0.2719 0.4664 0.067 Uiso 1 1 calc R U . . .
C39D C 0.1300(4) 0.3506(5) 0.5183(3) 0.072(2) Uani 1 1 d . . . . .
H39D H 0.0638 0.3273 0.4896 0.086 Uiso 1 1 calc R U . . .
C40D C 0.1750(5) 0.4175(6) 0.5736(4) 0.106(3) Uani 1 1 d . . . . .
H40D H 0.1398 0.4406 0.5825 0.127 Uiso 1 1 calc R U . . .
C41D C 0.2714(5) 0.4517(5) 0.6167(4) 0.089(3) Uani 1 1 d . . . . .
H41D H 0.3018 0.4972 0.6551 0.107 Uiso 1 1 calc R U . . .
O1W O 0.1653(6) 0.0127(5) 0.9387(4) 0.135(2) Uiso 1 1 d . . . . .
O2W O 0.7044(3) 0.3330(2) 0.88890(18) 0.0545(9) Uiso 1 1 d . . . . .
O3W O 0.5451(4) 0.6330(3) 0.5153(3) 0.0932(16) Uiso 1 1 d . . . . .
O4W O 0.9534(3) 0.3012(3) 0.6436(2) 0.0721(12) Uiso 1 1 d . . . . .
O5W O 0.6449(7) 0.8831(6) 0.9649(5) 0.170(3) Uiso 1 1 d . . . . .
O6W O 0.5708(12) 0.7418(10) 0.8607(8) 0.279(7) Uiso 1 1 d . . . . .
O7W O 0.5055(10) 0.6450(9) 0.7456(7) 0.248(6) Uiso 1 1 d . . . . .
O8W O 0.3982(10) 0.6661(9) 0.6476(7) 0.242(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.286(6) . ?
N1A C7A 1.379(6) . ?
N1A C11A 1.392(6) . ?
N1A C4A 1.457(6) . ?
C1A C2A 1.437(7) . ?
C1A C6A 1.452(7) . ?
C2A C3A 1.397(7) . ?
C2A C18A 1.491(7) . ?
C3A C4A 1.386(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.385(7) . ?
C5A C6A 1.393(7) . ?
C5A H5AA 0.9500 . ?
C6A C30A 1.472(7) . ?
C7A C8A 1.381(6) . ?
C7A C24A 1.486(7) . ?
C8A C9A 1.391(7) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.385(7) . ?
C9A C12A 1.490(6) . ?
C10A C11A 1.394(6) . ?
C10A H10A 0.9500 . ?
C11A C36A 1.476(7) . ?
C12A C13A 1.395(7) . ?
C12A C17A 1.397(6) . ?
C13A C14A 1.388(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.378(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.381(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C23A 1.398(7) . ?
C18A C19A 1.400(8) . ?
C19A C20A 1.386(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.385(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.361(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.405(8) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.385(7) . ?
C24A C29A 1.396(7) . ?
C25A C26A 1.375(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.377(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.386(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.381(7) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.386(9) . ?
C30A C35A 1.399(8) . ?
C31A C32A 1.387(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.376(11) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.363(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.384(11) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.401(7) . ?
C36A C41A 1.407(7) . ?
C37A C38A 1.382(7) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.382(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.380(8) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.380(7) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
O1B C1B 1.301(5) . ?
N1B C7B 1.354(6) . ?
N1B C11B 1.368(6) . ?
N1B C4B 1.468(5) . ?
C1B C6B 1.434(6) . ?
C1B C2B 1.435(7) . ?
C2B C3B 1.389(6) . ?
C2B C18B 1.488(6) . ?
C3B C4B 1.382(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.380(7) . ?
C5B C6B 1.406(6) . ?
C5B H5BA 0.9500 . ?
C6B C30B 1.487(6) . ?
C7B C8B 1.384(7) . ?
C7B C24B 1.490(7) . ?
C8B C9B 1.382(7) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.393(7) . ?
C9B C12B 1.485(6) . ?
C10B C11B 1.383(6) . ?
C10B H10B 0.9500 . ?
C11B C36B 1.489(7) . ?
C12B C13B 1.378(8) . ?
C12B C17B 1.398(7) . ?
C13B C14B 1.388(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.373(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.366(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.395(7) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.400(6) . ?
C18B C23B 1.400(6) . ?
C19B C20B 1.379(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.388(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.390(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.381(6) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C29B 1.374(8) . ?
C24B C25B 1.377(8) . ?
C25B C26B 1.398(8) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.356(10) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.385(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.383(9) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.394(6) . ?
C30B C35B 1.407(6) . ?
C31B C32B 1.398(7) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.364(7) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.386(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.389(7) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C41B 1.382(7) . ?
C36B C37B 1.395(7) . ?
C37B C38B 1.403(8) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.372(9) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.374(9) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.399(7) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
O1C C1C 1.290(5) . ?
N1C C11C 1.382(6) . ?
N1C C7C 1.383(6) . ?
N1C C4C 1.457(5) . ?
C1C C6C 1.431(6) . ?
C1C C2C 1.448(6) . ?
C2C C3C 1.390(6) . ?
C2C C18C 1.490(6) . ?
C3C C4C 1.385(6) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.383(6) . ?
C5C C6C 1.378(6) . ?
C5C H5CA 0.9500 . ?
C6C C30C 1.481(6) . ?
C7C C8C 1.382(6) . ?
C7C C24C 1.486(6) . ?
C8C C9C 1.394(6) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.385(6) . ?
C9C C12C 1.479(6) . ?
C10C C11C 1.385(6) . ?
C10C H10C 0.9500 . ?
C11C C36C 1.467(6) . ?
C12C C13C 1.387(6) . ?
C12C C17C 1.408(6) . ?
C13C C14C 1.394(6) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.391(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.376(7) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.385(7) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.391(7) . ?
C18C C23C 1.406(7) . ?
C19C C20C 1.379(8) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.386(9) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.368(9) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.383(7) . ?
C22C H22C 0.9500 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.398(6) . ?
C24C C29C 1.404(6) . ?
C25C C26C 1.381(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.384(7) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.379(7) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.384(7) . ?
C28C H28C 0.9500 . ?
C29C H29C 0.9500 . ?
C30C C35C 1.394(7) . ?
C30C C31C 1.399(7) . ?
C31C C32C 1.387(6) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.377(8) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.375(9) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.388(7) . ?
C34C H34C 0.9500 . ?
C35C H35C 0.9500 . ?
C36C C37C 1.403(6) . ?
C36C C41C 1.407(6) . ?
C37C C38C 1.382(7) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.386(7) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.383(7) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.378(7) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
O1D C1D 1.283(6) . ?
N1D C7D 1.352(6) . ?
N1D C11D 1.374(7) . ?
N1D C4D 1.452(6) . ?
C1D C6D 1.434(7) . ?
C1D C2D 1.444(7) . ?
C2D C3D 1.390(7) . ?
C2D C18D 1.485(7) . ?
C3D C4D 1.378(7) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.398(7) . ?
C5D C6D 1.380(7) . ?
C5D H5DA 0.9500 . ?
C6D C30D 1.491(7) . ?
C7D C8D 1.385(7) . ?
C7D C24D 1.490(8) . ?
C8D C9D 1.385(8) . ?
C8D H8DA 0.9500 . ?
C9D C10D 1.387(7) . ?
C9D C12D 1.479(7) . ?
C10D C11D 1.387(7) . ?
C10D H10D 0.9500 . ?
C11D C36D 1.487(7) . ?
C12D C17D 1.372(8) . ?
C12D C13D 1.403(7) . ?
C13D C14D 1.387(8) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.385(9) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.377(9) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.394(8) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C18D C23D 1.401(7) . ?
C18D C19D 1.410(7) . ?
C19D C20D 1.379(7) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.388(8) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.392(8) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.386(7) . ?
C22D H22D 0.9500 . ?
C23D H23D 0.9500 . ?
C24D C29D 1.390(8) . ?
C24D C25D 1.393(8) . ?
C25D C26D 1.375(9) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.374(10) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.379(10) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.385(9) . ?
C28D H28D 0.9500 . ?
C29D H29D 0.9500 . ?
C30D C31D 1.399(7) . ?
C30D C35D 1.403(7) . ?
C31D C32D 1.395(7) . ?
C31D H31D 0.9500 . ?
C32D C33D 1.381(8) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.393(8) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.388(7) . ?
C34D H34D 0.9500 . ?
C35D H35D 0.9500 . ?
C36D C41D 1.382(8) . ?
C36D C37D 1.394(7) . ?
C37D C38D 1.385(8) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.340(9) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.378(10) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.392(9) . ?
C40D H40D 0.9500 . ?
C41D H41D 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
C7A N1A C11A 120.7(4) . . ?
C7A N1A C4A 120.2(4) . . ?
C11A N1A C4A 119.1(4) . . ?
O1A C1A C2A 122.1(5) . . ?
O1A C1A C6A 120.3(5) . . ?
C2A C1A C6A 117.5(4) . . ?
C3A C2A C1A 119.7(4) . . ?
C3A C2A C18A 117.0(5) . . ?
C1A C2A C18A 123.3(4) . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3AA 119.4 . . ?
C2A C3A H3AA 119.4 . . ?
C5A C4A C3A 120.9(4) . . ?
C5A C4A N1A 119.9(4) . . ?
C3A C4A N1A 119.1(4) . . ?
C4A C5A C6A 120.4(4) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C5A C6A C1A 120.2(4) . . ?
C5A C6A C30A 118.6(5) . . ?
C1A C6A C30A 121.1(4) . . ?
N1A C7A C8A 119.1(4) . . ?
N1A C7A C24A 121.6(4) . . ?
C8A C7A C24A 119.3(4) . . ?
C7A C8A C9A 121.6(5) . . ?
C7A C8A H8AA 119.2 . . ?
C9A C8A H8AA 119.2 . . ?
C10A C9A C8A 118.4(4) . . ?
C10A C9A C12A 121.2(4) . . ?
C8A C9A C12A 120.4(4) . . ?
C9A C10A C11A 120.8(5) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
N1A C11A C10A 119.2(4) . . ?
N1A C11A C36A 119.6(4) . . ?
C10A C11A C36A 121.2(4) . . ?
C13A C12A C17A 119.4(4) . . ?
C13A C12A C9A 120.2(4) . . ?
C17A C12A C9A 120.3(4) . . ?
C14A C13A C12A 119.7(4) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 120.5(5) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C16A C15A C14A 119.5(5) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C17A 121.0(4) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C12A 119.8(4) . . ?
C16A C17A H17A 120.1 . . ?
C12A C17A H17A 120.1 . . ?
C23A C18A C19A 117.6(5) . . ?
C23A C18A C2A 122.0(5) . . ?
C19A C18A C2A 120.2(5) . . ?
C20A C19A C18A 121.5(5) . . ?
C20A C19A H19A 119.3 . . ?
C18A C19A H19A 119.3 . . ?
C21A C20A C19A 119.8(6) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C22A C21A C20A 120.0(6) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.7(5) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C18A C23A C22A 120.3(6) . . ?
C18A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C25A C24A C29A 119.0(5) . . ?
C25A C24A C7A 117.3(4) . . ?
C29A C24A C7A 123.6(4) . . ?
C26A C25A C24A 121.1(5) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C25A C26A C27A 120.1(5) . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A H26A 119.9 . . ?
C26A C27A C28A 119.1(5) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A H27A 120.4 . . ?
C29A C28A C27A 121.3(5) . . ?
C29A C28A H28A 119.3 . . ?
C27A C28A H28A 119.3 . . ?
C28A C29A C24A 119.1(5) . . ?
C28A C29A H29A 120.4 . . ?
C24A C29A H29A 120.4 . . ?
C31A C30A C35A 117.3(6) . . ?
C31A C30A C6A 120.4(4) . . ?
C35A C30A C6A 122.2(6) . . ?
C30A C31A C32A 122.9(6) . . ?
C30A C31A H31A 118.5 . . ?
C32A C31A H31A 118.5 . . ?
C33A C32A C31A 118.4(8) . . ?
C33A C32A H32A 120.8 . . ?
C31A C32A H32A 120.8 . . ?
C34A C33A C32A 119.8(7) . . ?
C34A C33A H33A 120.1 . . ?
C32A C33A H33A 120.1 . . ?
C33A C34A C35A 122.2(7) . . ?
C33A C34A H34A 118.9 . . ?
C35A C34A H34A 118.9 . . ?
C34A C35A C30A 119.3(8) . . ?
C34A C35A H35A 120.3 . . ?
C30A C35A H35A 120.3 . . ?
C37A C36A C41A 119.3(5) . . ?
C37A C36A C11A 119.4(4) . . ?
C41A C36A C11A 121.3(4) . . ?
C38A C37A C36A 119.7(5) . . ?
C38A C37A H37A 120.2 . . ?
C36A C37A H37A 120.2 . . ?
C39A C38A C37A 120.6(5) . . ?
C39A C38A H38A 119.7 . . ?
C37A C38A H38A 119.7 . . ?
C40A C39A C38A 120.0(5) . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 120.6(5) . . ?
C39A C40A H40A 119.7 . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A C36A 119.7(5) . . ?
C40A C41A H41A 120.1 . . ?
C36A C41A H41A 120.1 . . ?
C7B N1B C11B 121.2(4) . . ?
C7B N1B C4B 119.5(4) . . ?
C11B N1B C4B 119.3(4) . . ?
O1B C1B C6B 121.8(4) . . ?
O1B C1B C2B 120.0(4) . . ?
C6B C1B C2B 118.1(4) . . ?
C3B C2B C1B 120.6(4) . . ?
C3B C2B C18B 119.2(4) . . ?
C1B C2B C18B 120.2(4) . . ?
C4B C3B C2B 120.1(4) . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 119.9 . . ?
C5B C4B C3B 121.0(4) . . ?
C5B C4B N1B 119.1(4) . . ?
C3B C4B N1B 119.9(4) . . ?
C4B C5B C6B 121.2(4) . . ?
C4B C5B H5BA 119.4 . . ?
C6B C5B H5BA 119.4 . . ?
C5B C6B C1B 118.8(4) . . ?
C5B C6B C30B 118.9(4) . . ?
C1B C6B C30B 122.3(4) . . ?
N1B C7B C8B 119.5(4) . . ?
N1B C7B C24B 120.7(4) . . ?
C8B C7B C24B 119.6(4) . . ?
C9B C8B C7B 121.9(4) . . ?
C9B C8B H8BA 119.0 . . ?
C7B C8B H8BA 119.0 . . ?
C8B C9B C10B 116.5(4) . . ?
C8B C9B C12B 121.5(4) . . ?
C10B C9B C12B 121.9(4) . . ?
C11B C10B C9B 122.0(4) . . ?
C11B C10B H10B 119.0 . . ?
C9B C10B H10B 119.0 . . ?
N1B C11B C10B 118.8(4) . . ?
N1B C11B C36B 120.5(4) . . ?
C10B C11B C36B 120.6(4) . . ?
C13B C12B C17B 118.5(5) . . ?
C13B C12B C9B 121.3(5) . . ?
C17B C12B C9B 120.1(5) . . ?
C12B C13B C14B 121.0(6) . . ?
C12B C13B H13B 119.5 . . ?
C14B C13B H13B 119.5 . . ?
C15B C14B C13B 119.5(6) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 121.1(5) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C15B C16B C17B 119.4(6) . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B H16B 120.3 . . ?
C16B C17B C12B 120.5(5) . . ?
C16B C17B H17B 119.8 . . ?
C12B C17B H17B 119.8 . . ?
C19B C18B C23B 117.3(4) . . ?
C19B C18B C2B 121.2(4) . . ?
C23B C18B C2B 121.5(4) . . ?
C20B C19B C18B 121.5(4) . . ?
C20B C19B H19B 119.3 . . ?
C18B C19B H19B 119.3 . . ?
C19B C20B C21B 120.4(5) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B H20B 119.8 . . ?
C20B C21B C22B 119.1(4) . . ?
C20B C21B H21B 120.5 . . ?
C22B C21B H21B 120.5 . . ?
C23B C22B C21B 120.3(4) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C22B C23B C18B 121.4(4) . . ?
C22B C23B H23B 119.3 . . ?
C18B C23B H23B 119.3 . . ?
C29B C24B C25B 120.6(5) . . ?
C29B C24B C7B 120.9(5) . . ?
C25B C24B C7B 118.2(5) . . ?
C24B C25B C26B 119.3(6) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C27B C26B C25B 119.6(6) . . ?
C27B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C26B C27B C28B 121.5(6) . . ?
C26B C27B H27B 119.3 . . ?
C28B C27B H27B 119.3 . . ?
C29B C28B C27B 118.9(7) . . ?
C29B C28B H28B 120.6 . . ?
C27B C28B H28B 120.6 . . ?
C24B C29B C28B 120.1(6) . . ?
C24B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C31B C30B C35B 116.7(4) . . ?
C31B C30B C6B 121.3(4) . . ?
C35B C30B C6B 122.0(4) . . ?
C30B C31B C32B 121.3(5) . . ?
C30B C31B H31B 119.3 . . ?
C32B C31B H31B 119.3 . . ?
C33B C32B C31B 121.0(5) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C32B C33B C34B 119.1(5) . . ?
C32B C33B H33B 120.5 . . ?
C34B C33B H33B 120.5 . . ?
C33B C34B C35B 120.5(5) . . ?
C33B C34B H34B 119.7 . . ?
C35B C34B H34B 119.7 . . ?
C34B C35B C30B 121.4(4) . . ?
C34B C35B H35B 119.3 . . ?
C30B C35B H35B 119.3 . . ?
C41B C36B C37B 120.8(5) . . ?
C41B C36B C11B 117.6(4) . . ?
C37B C36B C11B 121.3(4) . . ?
C36B C37B C38B 118.8(5) . . ?
C36B C37B H37B 120.6 . . ?
C38B C37B H37B 120.6 . . ?
C39B C38B C37B 120.5(6) . . ?
C39B C38B H38B 119.8 . . ?
C37B C38B H38B 119.8 . . ?
C38B C39B C40B 120.2(5) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B C41B 120.8(5) . . ?
C39B C40B H40B 119.6 . . ?
C41B C40B H40B 119.6 . . ?
C36B C41B C40B 118.9(5) . . ?
C36B C41B H41B 120.5 . . ?
C40B C41B H41B 120.5 . . ?
C11C N1C C7C 120.2(3) . . ?
C11C N1C C4C 120.3(4) . . ?
C7C N1C C4C 119.5(4) . . ?
O1C C1C C6C 120.9(4) . . ?
O1C C1C C2C 122.0(4) . . ?
C6C C1C C2C 117.1(4) . . ?
C3C C2C C1C 119.7(4) . . ?
C3C C2C C18C 119.2(4) . . ?
C1C C2C C18C 121.0(4) . . ?
C4C C3C C2C 120.7(4) . . ?
C4C C3C H3CA 119.6 . . ?
C2C C3C H3CA 119.6 . . ?
C5C C4C C3C 120.7(4) . . ?
C5C C4C N1C 119.1(4) . . ?
C3C C4C N1C 120.1(4) . . ?
C6C C5C C4C 120.5(4) . . ?
C6C C5C H5CA 119.7 . . ?
C4C C5C H5CA 119.7 . . ?
C5C C6C C1C 121.0(4) . . ?
C5C C6C C30C 119.2(4) . . ?
C1C C6C C30C 119.8(4) . . ?
C8C C7C N1C 120.2(4) . . ?
C8C C7C C24C 118.9(4) . . ?
N1C C7C C24C 120.9(4) . . ?
C7C C8C C9C 121.2(4) . . ?
C7C C8C H8CA 119.4 . . ?
C9C C8C H8CA 119.4 . . ?
C10C C9C C8C 116.8(4) . . ?
C10C C9C C12C 121.0(4) . . ?
C8C C9C C12C 122.2(4) . . ?
C11C C10C C9C 123.2(4) . . ?
C11C C10C H10C 118.4 . . ?
C9C C10C H10C 118.4 . . ?
N1C C11C C10C 118.4(4) . . ?
N1C C11C C36C 123.2(4) . . ?
C10C C11C C36C 118.4(4) . . ?
C13C C12C C17C 119.0(4) . . ?
C13C C12C C9C 120.5(4) . . ?
C17C C12C C9C 120.4(4) . . ?
C12C C13C C14C 120.7(4) . . ?
C12C C13C H13C 119.7 . . ?
C14C C13C H13C 119.7 . . ?
C15C C14C C13C 119.4(5) . . ?
C15C C14C H14C 120.3 . . ?
C13C C14C H14C 120.3 . . ?
C16C C15C C14C 120.6(4) . . ?
C16C C15C H15C 119.7 . . ?
C14C C15C H15C 119.7 . . ?
C15C C16C C17C 120.3(5) . . ?
C15C C16C H16C 119.9 . . ?
C17C C16C H16C 119.9 . . ?
C16C C17C C12C 120.0(4) . . ?
C16C C17C H17C 120.0 . . ?
C12C C17C H17C 120.0 . . ?
C19C C18C C23C 117.1(4) . . ?
C19C C18C C2C 120.1(4) . . ?
C23C C18C C2C 122.8(4) . . ?
C20C C19C C18C 121.5(5) . . ?
C20C C19C H19C 119.2 . . ?
C18C C19C H19C 119.2 . . ?
C19C C20C C21C 120.4(6) . . ?
C19C C20C H20C 119.8 . . ?
C21C C20C H20C 119.8 . . ?
C22C C21C C20C 119.3(5) . . ?
C22C C21C H21C 120.4 . . ?
C20C C21C H21C 120.4 . . ?
C21C C22C C23C 120.7(5) . . ?
C21C C22C H22C 119.6 . . ?
C23C C22C H22C 119.6 . . ?
C22C C23C C18C 121.1(5) . . ?
C22C C23C H23C 119.5 . . ?
C18C C23C H23C 119.5 . . ?
C25C C24C C29C 118.6(4) . . ?
C25C C24C C7C 118.2(4) . . ?
C29C C24C C7C 123.0(4) . . ?
C26C C25C C24C 120.9(4) . . ?
C26C C25C H25C 119.5 . . ?
C24C C25C H25C 119.5 . . ?
C25C C26C C27C 119.9(4) . . ?
C25C C26C H26C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C28C C27C C26C 119.8(4) . . ?
C28C C27C H27C 120.1 . . ?
C26C C27C H27C 120.1 . . ?
C27C C28C C29C 121.0(4) . . ?
C27C C28C H28C 119.5 . . ?
C29C C28C H28C 119.5 . . ?
C28C C29C C24C 119.6(4) . . ?
C28C C29C H29C 120.2 . . ?
C24C C29C H29C 120.2 . . ?
C35C C30C C31C 118.0(4) . . ?
C35C C30C C6C 122.2(4) . . ?
C31C C30C C6C 119.8(4) . . ?
C32C C31C C30C 121.1(5) . . ?
C32C C31C H31C 119.5 . . ?
C30C C31C H31C 119.5 . . ?
C33C C32C C31C 120.0(5) . . ?
C33C C32C H32C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C34C C33C C32C 119.7(4) . . ?
C34C C33C H33C 120.2 . . ?
C32C C33C H33C 120.2 . . ?
C33C C34C C35C 120.9(5) . . ?
C33C C34C H34C 119.6 . . ?
C35C C34C H34C 119.6 . . ?
C34C C35C C30C 120.3(5) . . ?
C34C C35C H35C 119.8 . . ?
C30C C35C H35C 119.8 . . ?
C37C C36C C41C 118.1(4) . . ?
C37C C36C C11C 116.8(4) . . ?
C41C C36C C11C 124.9(4) . . ?
C38C C37C C36C 120.8(4) . . ?
C38C C37C H37C 119.6 . . ?
C36C C37C H37C 119.6 . . ?
C37C C38C C39C 119.9(5) . . ?
C37C C38C H38C 120.1 . . ?
C39C C38C H38C 120.1 . . ?
C40C C39C C38C 120.3(5) . . ?
C40C C39C H39C 119.8 . . ?
C38C C39C H39C 119.9 . . ?
C41C C40C C39C 120.2(5) . . ?
C41C C40C H40C 119.9 . . ?
C39C C40C H40C 119.9 . . ?
C40C C41C C36C 120.6(4) . . ?
C40C C41C H41C 119.7 . . ?
C36C C41C H41C 119.7 . . ?
C7D N1D C11D 120.5(4) . . ?
C7D N1D C4D 121.0(5) . . ?
C11D N1D C4D 118.4(4) . . ?
O1D C1D C6D 120.9(4) . . ?
O1D C1D C2D 121.5(4) . . ?
C6D C1D C2D 117.7(4) . . ?
C3D C2D C1D 119.1(4) . . ?
C3D C2D C18D 119.0(4) . . ?
C1D C2D C18D 121.8(4) . . ?
C4D C3D C2D 121.0(4) . . ?
C4D C3D H3DA 119.5 . . ?
C2D C3D H3DA 119.5 . . ?
C3D C4D C5D 121.0(4) . . ?
C3D C4D N1D 119.0(4) . . ?
C5D C4D N1D 119.7(4) . . ?
C6D C5D C4D 119.8(4) . . ?
C6D C5D H5DA 120.1 . . ?
C4D C5D H5DA 120.1 . . ?
C5D C6D C1D 120.7(4) . . ?
C5D C6D C30D 118.3(4) . . ?
C1D C6D C30D 121.0(4) . . ?
N1D C7D C8D 119.0(5) . . ?
N1D C7D C24D 122.0(4) . . ?
C8D C7D C24D 118.9(4) . . ?
C9D C8D C7D 122.6(5) . . ?
C9D C8D H8DA 118.7 . . ?
C7D C8D H8DA 118.7 . . ?
C8D C9D C10D 116.9(5) . . ?
C8D C9D C12D 120.9(4) . . ?
C10D C9D C12D 122.1(5) . . ?
C11D C10D C9D 120.6(5) . . ?
C11D C10D H10D 119.7 . . ?
C9D C10D H10D 119.7 . . ?
N1D C11D C10D 120.2(4) . . ?
N1D C11D C36D 119.9(4) . . ?
C10D C11D C36D 119.9(5) . . ?
C17D C12D C13D 119.3(5) . . ?
C17D C12D C9D 120.5(5) . . ?
C13D C12D C9D 120.2(5) . . ?
C14D C13D C12D 119.7(6) . . ?
C14D C13D H13D 120.1 . . ?
C12D C13D H13D 120.1 . . ?
C15D C14D C13D 120.3(5) . . ?
C15D C14D H14D 119.8 . . ?
C13D C14D H14D 119.8 . . ?
C16D C15D C14D 120.0(5) . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C15D C16D C17D 119.8(6) . . ?
C15D C16D H16D 120.1 . . ?
C17D C16D H16D 120.1 . . ?
C12D C17D C16D 120.9(5) . . ?
C12D C17D H17D 119.6 . . ?
C16D C17D H17D 119.6 . . ?
C23D C18D C19D 117.1(4) . . ?
C23D C18D C2D 122.4(4) . . ?
C19D C18D C2D 120.4(4) . . ?
C20D C19D C18D 121.6(5) . . ?
C20D C19D H19D 119.2 . . ?
C18D C19D H19D 119.2 . . ?
C19D C20D C21D 120.6(5) . . ?
C19D C20D H20D 119.7 . . ?
C21D C20D H20D 119.7 . . ?
C20D C21D C22D 118.6(5) . . ?
C20D C21D H21D 120.7 . . ?
C22D C21D H21D 120.7 . . ?
C23D C22D C21D 121.1(5) . . ?
C23D C22D H22D 119.5 . . ?
C21D C22D H22D 119.5 . . ?
C22D C23D C18D 120.9(5) . . ?
C22D C23D H23D 119.5 . . ?
C18D C23D H23D 119.5 . . ?
C29D C24D C25D 118.7(6) . . ?
C29D C24D C7D 122.4(5) . . ?
C25D C24D C7D 118.4(5) . . ?
C26D C25D C24D 120.6(6) . . ?
C26D C25D H25D 119.7 . . ?
C24D C25D H25D 119.7 . . ?
C27D C26D C25D 120.3(6) . . ?
C27D C26D H26D 119.8 . . ?
C25D C26D H26D 119.8 . . ?
C26D C27D C28D 120.0(7) . . ?
C26D C27D H27D 120.0 . . ?
C28D C27D H27D 120.0 . . ?
C27D C28D C29D 120.1(7) . . ?
C27D C28D H28D 119.9 . . ?
C29D C28D H28D 119.9 . . ?
C28D C29D C24D 120.3(6) . . ?
C28D C29D H29D 119.9 . . ?
C24D C29D H29D 119.9 . . ?
C31D C30D C35D 118.3(4) . . ?
C31D C30D C6D 120.1(5) . . ?
C35D C30D C6D 121.6(5) . . ?
C32D C31D C30D 121.0(5) . . ?
C32D C31D H31D 119.5 . . ?
C30D C31D H31D 119.5 . . ?
C33D C32D C31D 119.8(5) . . ?
C33D C32D H32D 120.1 . . ?
C31D C32D H32D 120.1 . . ?
C32D C33D C34D 120.0(5) . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.2(5) . . ?
C35D C34D H34D 119.9 . . ?
C33D C34D H34D 119.9 . . ?
C34D C35D C30D 120.5(5) . . ?
C34D C35D H35D 119.7 . . ?
C30D C35D H35D 119.7 . . ?
C41D C36D C37D 119.3(5) . . ?
C41D C36D C11D 120.9(5) . . ?
C37D C36D C11D 119.8(5) . . ?
C38D C37D C36D 120.1(5) . . ?
C38D C37D H37D 119.9 . . ?
C36D C37D H37D 119.9 . . ?
C39D C38D C37D 120.5(6) . . ?
C39D C38D H38D 119.7 . . ?
C37D C38D H38D 119.7 . . ?
C38D C39D C40D 120.4(5) . . ?
C38D C39D H39D 119.8 . . ?
C40D C39D H39D 119.8 . . ?
C39D C40D C41D 120.6(6) . . ?
C39D C40D H40D 119.7 . . ?
C41D C40D H40D 119.7 . . ?
C36D C41D C40D 119.0(6) . . ?
C36D C41D H41D 120.5 . . ?
C40D C41D H41D 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 178.4(5) . . . . ?
C6A C1A C2A C3A 0.1(7) . . . . ?
O1A C1A C2A C18A -0.2(8) . . . . ?
C6A C1A C2A C18A -178.4(5) . . . . ?
C1A C2A C3A C4A 2.4(7) . . . . ?
C18A C2A C3A C4A -179.0(4) . . . . ?
C2A C3A C4A C5A -2.3(7) . . . . ?
C2A C3A C4A N1A 179.2(4) . . . . ?
C7A N1A C4A C5A 123.4(5) . . . . ?
C11A N1A C4A C5A -54.7(6) . . . . ?
C7A N1A C4A C3A -58.2(6) . . . . ?
C11A N1A C4A C3A 123.8(5) . . . . ?
C3A C4A C5A C6A -0.5(7) . . . . ?
N1A C4A C5A C6A 177.9(4) . . . . ?
C4A C5A C6A C1A 3.1(7) . . . . ?
C4A C5A C6A C30A -173.2(5) . . . . ?
O1A C1A C6A C5A 178.9(5) . . . . ?
C2A C1A C6A C5A -2.9(7) . . . . ?
O1A C1A C6A C30A -5.0(8) . . . . ?
C2A C1A C6A C30A 173.3(5) . . . . ?
C11A N1A C7A C8A 2.6(6) . . . . ?
C4A N1A C7A C8A -175.4(4) . . . . ?
C11A N1A C7A C24A -176.1(4) . . . . ?
C4A N1A C7A C24A 6.0(6) . . . . ?
N1A C7A C8A C9A 1.4(6) . . . . ?
C24A C7A C8A C9A -180.0(4) . . . . ?
C7A C8A C9A C10A -3.6(6) . . . . ?
C7A C8A C9A C12A 176.9(4) . . . . ?
C8A C9A C10A C11A 2.0(6) . . . . ?
C12A C9A C10A C11A -178.5(4) . . . . ?
C7A N1A C11A C10A -4.1(6) . . . . ?
C4A N1A C11A C10A 173.9(4) . . . . ?
C7A N1A C11A C36A 174.6(4) . . . . ?
C4A N1A C11A C36A -7.4(6) . . . . ?
C9A C10A C11A N1A 1.8(6) . . . . ?
C9A C10A C11A C36A -176.9(4) . . . . ?
C10A C9A C12A C13A -148.3(5) . . . . ?
C8A C9A C12A C13A 31.2(6) . . . . ?
C10A C9A C12A C17A 33.5(6) . . . . ?
C8A C9A C12A C17A -147.0(4) . . . . ?
C17A C12A C13A C14A -0.5(7) . . . . ?
C9A C12A C13A C14A -178.7(5) . . . . ?
C12A C13A C14A C15A 2.1(8) . . . . ?
C13A C14A C15A C16A -2.1(8) . . . . ?
C14A C15A C16A C17A 0.6(8) . . . . ?
C15A C16A C17A C12A 0.9(7) . . . . ?
C13A C12A C17A C16A -0.9(7) . . . . ?
C9A C12A C17A C16A 177.3(4) . . . . ?
C3A C2A C18A C23A -149.4(5) . . . . ?
C1A C2A C18A C23A 29.2(7) . . . . ?
C3A C2A C18A C19A 25.2(7) . . . . ?
C1A C2A C18A C19A -156.2(5) . . . . ?
C23A C18A C19A C20A 4.7(7) . . . . ?
C2A C18A C19A C20A -170.2(5) . . . . ?
C18A C19A C20A C21A -2.8(8) . . . . ?
C19A C20A C21A C22A -0.7(8) . . . . ?
C20A C21A C22A C23A 2.2(9) . . . . ?
C19A C18A C23A C22A -3.1(7) . . . . ?
C2A C18A C23A C22A 171.6(5) . . . . ?
C21A C22A C23A C18A -0.3(8) . . . . ?
N1A C7A C24A C25A 127.4(5) . . . . ?
C8A C7A C24A C25A -51.3(6) . . . . ?
N1A C7A C24A C29A -54.9(6) . . . . ?
C8A C7A C24A C29A 126.5(5) . . . . ?
C29A C24A C25A C26A 3.5(8) . . . . ?
C7A C24A C25A C26A -178.7(5) . . . . ?
C24A C25A C26A C27A -2.6(9) . . . . ?
C25A C26A C27A C28A 0.5(9) . . . . ?
C26A C27A C28A C29A 0.7(8) . . . . ?
C27A C28A C29A C24A 0.2(8) . . . . ?
C25A C24A C29A C28A -2.2(7) . . . . ?
C7A C24A C29A C28A -180.0(5) . . . . ?
C5A C6A C30A C31A 46.1(7) . . . . ?
C1A C6A C30A C31A -130.1(6) . . . . ?
C5A C6A C30A C35A -132.9(6) . . . . ?
C1A C6A C30A C35A 50.9(8) . . . . ?
C35A C30A C31A C32A -1.1(9) . . . . ?
C6A C30A C31A C32A 179.8(5) . . . . ?
C30A C31A C32A C33A 1.3(10) . . . . ?
C31A C32A C33A C34A -0.4(13) . . . . ?
C32A C33A C34A C35A -0.7(16) . . . . ?
C33A C34A C35A C30A 0.9(15) . . . . ?
C31A C30A C35A C34A 0.0(11) . . . . ?
C6A C30A C35A C34A 179.0(7) . . . . ?
N1A C11A C36A C37A 129.8(5) . . . . ?
C10A C11A C36A C37A -51.6(6) . . . . ?
N1A C11A C36A C41A -49.7(6) . . . . ?
C10A C11A C36A C41A 129.0(5) . . . . ?
C41A C36A C37A C38A 2.3(7) . . . . ?
C11A C36A C37A C38A -177.1(4) . . . . ?
C36A C37A C38A C39A -0.9(7) . . . . ?
C37A C38A C39A C40A -0.7(8) . . . . ?
C38A C39A C40A C41A 0.9(8) . . . . ?
C39A C40A C41A C36A 0.5(7) . . . . ?
C37A C36A C41A C40A -2.1(7) . . . . ?
C11A C36A C41A C40A 177.3(4) . . . . ?
O1B C1B C2B C3B 176.7(4) . . . . ?
C6B C1B C2B C3B -4.1(6) . . . . ?
O1B C1B C2B C18B -2.9(6) . . . . ?
C6B C1B C2B C18B 176.3(4) . . . . ?
C1B C2B C3B C4B 0.3(6) . . . . ?
C18B C2B C3B C4B 179.9(4) . . . . ?
C2B C3B C4B C5B 2.0(7) . . . . ?
C2B C3B C4B N1B -176.3(4) . . . . ?
C7B N1B C4B C5B -97.7(5) . . . . ?
C11B N1B C4B C5B 81.9(5) . . . . ?
C7B N1B C4B C3B 80.5(5) . . . . ?
C11B N1B C4B C3B -99.9(5) . . . . ?
C3B C4B C5B C6B -0.2(7) . . . . ?
N1B C4B C5B C6B 178.1(4) . . . . ?
C4B C5B C6B C1B -3.8(6) . . . . ?
C4B C5B C6B C30B 174.7(4) . . . . ?
O1B C1B C6B C5B -175.1(4) . . . . ?
C2B C1B C6B C5B 5.8(6) . . . . ?
O1B C1B C6B C30B 6.5(6) . . . . ?
C2B C1B C6B C30B -172.7(4) . . . . ?
C11B N1B C7B C8B -1.6(7) . . . . ?
C4B N1B C7B C8B 178.0(4) . . . . ?
C11B N1B C7B C24B 174.8(4) . . . . ?
C4B N1B C7B C24B -5.6(7) . . . . ?
N1B C7B C8B C9B 0.8(8) . . . . ?
C24B C7B C8B C9B -175.6(5) . . . . ?
C7B C8B C9B C10B 0.3(7) . . . . ?
C7B C8B C9B C12B 177.3(5) . . . . ?
C8B C9B C10B C11B -0.5(7) . . . . ?
C12B C9B C10B C11B -177.6(4) . . . . ?
C7B N1B C11B C10B 1.3(7) . . . . ?
C4B N1B C11B C10B -178.3(4) . . . . ?
C7B N1B C11B C36B -174.9(4) . . . . ?
C4B N1B C11B C36B 5.5(6) . . . . ?
C9B C10B C11B N1B -0.2(7) . . . . ?
C9B C10B C11B C36B 176.0(4) . . . . ?
C8B C9B C12B C13B -28.2(7) . . . . ?
C10B C9B C12B C13B 148.7(5) . . . . ?
C8B C9B C12B C17B 153.0(5) . . . . ?
C10B C9B C12B C17B -30.2(7) . . . . ?
C17B C12B C13B C14B 1.7(9) . . . . ?
C9B C12B C13B C14B -177.2(6) . . . . ?
C12B C13B C14B C15B -0.9(10) . . . . ?
C13B C14B C15B C16B 0.3(11) . . . . ?
C14B C15B C16B C17B -0.6(9) . . . . ?
C15B C16B C17B C12B 1.4(8) . . . . ?
C13B C12B C17B C16B -1.9(7) . . . . ?
C9B C12B C17B C16B 176.9(5) . . . . ?
C3B C2B C18B C19B -43.8(6) . . . . ?
C1B C2B C18B C19B 135.8(5) . . . . ?
C3B C2B C18B C23B 134.2(5) . . . . ?
C1B C2B C18B C23B -46.2(6) . . . . ?
C23B C18B C19B C20B 0.7(7) . . . . ?
C2B C18B C19B C20B 178.8(4) . . . . ?
C18B C19B C20B C21B 0.3(7) . . . . ?
C19B C20B C21B C22B -1.4(7) . . . . ?
C20B C21B C22B C23B 1.5(7) . . . . ?
C21B C22B C23B C18B -0.5(7) . . . . ?
C19B C18B C23B C22B -0.6(6) . . . . ?
C2B C18B C23B C22B -178.7(4) . . . . ?
N1B C7B C24B C29B 94.0(6) . . . . ?
C8B C7B C24B C29B -89.6(7) . . . . ?
N1B C7B C24B C25B -90.8(6) . . . . ?
C8B C7B C24B C25B 85.6(6) . . . . ?
C29B C24B C25B C26B -1.2(9) . . . . ?
C7B C24B C25B C26B -176.4(5) . . . . ?
C24B C25B C26B C27B 0.8(9) . . . . ?
C25B C26B C27B C28B -0.3(11) . . . . ?
C26B C27B C28B C29B 0.3(12) . . . . ?
C25B C24B C29B C28B 1.2(9) . . . . ?
C7B C24B C29B C28B 176.2(6) . . . . ?
C27B C28B C29B C24B -0.7(11) . . . . ?
C5B C6B C30B C31B -32.0(6) . . . . ?
C1B C6B C30B C31B 146.4(4) . . . . ?
C5B C6B C30B C35B 147.5(4) . . . . ?
C1B C6B C30B C35B -34.0(6) . . . . ?
C35B C30B C31B C32B 0.4(6) . . . . ?
C6B C30B C31B C32B 180.0(4) . . . . ?
C30B C31B C32B C33B 0.5(7) . . . . ?
C31B C32B C33B C34B -1.0(7) . . . . ?
C32B C33B C34B C35B 0.8(7) . . . . ?
C33B C34B C35B C30B 0.1(7) . . . . ?
C31B C30B C35B C34B -0.7(6) . . . . ?
C6B C30B C35B C34B 179.8(4) . . . . ?
N1B C11B C36B C41B 97.3(5) . . . . ?
C10B C11B C36B C41B -78.8(6) . . . . ?
N1B C11B C36B C37B -88.4(5) . . . . ?
C10B C11B C36B C37B 95.5(6) . . . . ?
C41B C36B C37B C38B -0.1(7) . . . . ?
C11B C36B C37B C38B -174.2(4) . . . . ?
C36B C37B C38B C39B 0.0(7) . . . . ?
C37B C38B C39B C40B 0.0(8) . . . . ?
C38B C39B C40B C41B -0.1(8) . . . . ?
C37B C36B C41B C40B 0.0(7) . . . . ?
C11B C36B C41B C40B 174.4(4) . . . . ?
C39B C40B C41B C36B 0.0(7) . . . . ?
O1C C1C C2C C3C 179.3(5) . . . . ?
C6C C1C C2C C3C 0.8(7) . . . . ?
O1C C1C C2C C18C 1.4(7) . . . . ?
C6C C1C C2C C18C -177.0(4) . . . . ?
C1C C2C C3C C4C -3.4(7) . . . . ?
C18C C2C C3C C4C 174.5(4) . . . . ?
C2C C3C C4C C5C 3.7(7) . . . . ?
C2C C3C C4C N1C -173.4(4) . . . . ?
C11C N1C C4C C5C 59.6(6) . . . . ?
C7C N1C C4C C5C -118.1(4) . . . . ?
C11C N1C C4C C3C -123.2(4) . . . . ?
C7C N1C C4C C3C 59.1(6) . . . . ?
C3C C4C C5C C6C -1.4(7) . . . . ?
N1C C4C C5C C6C 175.8(4) . . . . ?
C4C C5C C6C C1C -1.2(7) . . . . ?
C4C C5C C6C C30C 178.9(4) . . . . ?
O1C C1C C6C C5C -177.0(5) . . . . ?
C2C C1C C6C C5C 1.5(7) . . . . ?
O1C C1C C6C C30C 2.8(7) . . . . ?
C2C C1C C6C C30C -178.7(4) . . . . ?
C11C N1C C7C C8C 0.7(6) . . . . ?
C4C N1C C7C C8C 178.4(4) . . . . ?
C11C N1C C7C C24C -177.8(4) . . . . ?
C4C N1C C7C C24C -0.2(6) . . . . ?
N1C C7C C8C C9C -2.3(6) . . . . ?
C24C C7C C8C C9C 176.3(4) . . . . ?
C7C C8C C9C C10C 2.7(6) . . . . ?
C7C C8C C9C C12C -175.9(4) . . . . ?
C8C C9C C10C C11C -1.6(6) . . . . ?
C12C C9C C10C C11C 176.9(4) . . . . ?
C7C N1C C11C C10C 0.3(6) . . . . ?
C4C N1C C11C C10C -177.3(4) . . . . ?
C7C N1C C11C C36C 179.8(4) . . . . ?
C4C N1C C11C C36C 2.1(6) . . . . ?
C9C C10C C11C N1C 0.2(6) . . . . ?
C9C C10C C11C C36C -179.3(4) . . . . ?
C10C C9C C12C C13C -154.4(4) . . . . ?
C8C C9C C12C C13C 24.0(6) . . . . ?
C10C C9C C12C C17C 22.5(6) . . . . ?
C8C C9C C12C C17C -159.1(4) . . . . ?
C17C C12C C13C C14C -0.6(6) . . . . ?
C9C C12C C13C C14C 176.3(4) . . . . ?
C12C C13C C14C C15C 0.2(6) . . . . ?
C13C C14C C15C C16C 0.7(7) . . . . ?
C14C C15C C16C C17C -1.1(7) . . . . ?
C15C C16C C17C C12C 0.6(7) . . . . ?
C13C C12C C17C C16C 0.2(6) . . . . ?
C9C C12C C17C C16C -176.7(4) . . . . ?
C3C C2C C18C C19C -30.6(7) . . . . ?
C1C C2C C18C C19C 147.3(5) . . . . ?
C3C C2C C18C C23C 150.0(5) . . . . ?
C1C C2C C18C C23C -32.2(7) . . . . ?
C23C C18C C19C C20C -0.8(9) . . . . ?
C2C C18C C19C C20C 179.8(6) . . . . ?
C18C C19C C20C C21C -0.4(12) . . . . ?
C19C C20C C21C C22C 1.1(12) . . . . ?
C20C C21C C22C C23C -0.7(11) . . . . ?
C21C C22C C23C C18C -0.4(9) . . . . ?
C19C C18C C23C C22C 1.1(8) . . . . ?
C2C C18C C23C C22C -179.4(5) . . . . ?
C8C C7C C24C C25C 44.8(6) . . . . ?
N1C C7C C24C C25C -136.7(4) . . . . ?
C8C C7C C24C C29C -130.1(5) . . . . ?
N1C C7C C24C C29C 48.4(6) . . . . ?
C29C C24C C25C C26C -1.4(7) . . . . ?
C7C C24C C25C C26C -176.5(4) . . . . ?
C24C C25C C26C C27C 0.3(7) . . . . ?
C25C C26C C27C C28C 0.3(7) . . . . ?
C26C C27C C28C C29C 0.2(8) . . . . ?
C27C C28C C29C C24C -1.4(8) . . . . ?
C25C C24C C29C C28C 1.9(7) . . . . ?
C7C C24C C29C C28C 176.8(4) . . . . ?
C5C C6C C30C C35C 130.3(5) . . . . ?
C1C C6C C30C C35C -49.5(7) . . . . ?
C5C C6C C30C C31C -49.1(6) . . . . ?
C1C C6C C30C C31C 131.0(5) . . . . ?
C35C C30C C31C C32C -0.1(7) . . . . ?
C6C C30C C31C C32C 179.4(4) . . . . ?
C30C C31C C32C C33C -0.2(8) . . . . ?
C31C C32C C33C C34C 0.3(8) . . . . ?
C32C C33C C34C C35C -0.1(9) . . . . ?
C33C C34C C35C C30C -0.2(8) . . . . ?
C31C C30C C35C C34C 0.3(7) . . . . ?
C6C C30C C35C C34C -179.2(5) . . . . ?
N1C C11C C36C C37C -142.9(4) . . . . ?
C10C C11C C36C C37C 36.6(6) . . . . ?
N1C C11C C36C C41C 41.9(6) . . . . ?
C10C C11C C36C C41C -138.7(4) . . . . ?
C41C C36C C37C C38C 2.4(7) . . . . ?
C11C C36C C37C C38C -173.2(4) . . . . ?
C36C C37C C38C C39C -1.7(7) . . . . ?
C37C C38C C39C C40C -0.3(7) . . . . ?
C38C C39C C40C C41C 1.5(7) . . . . ?
C39C C40C C41C C36C -0.7(7) . . . . ?
C37C C36C C41C C40C -1.2(6) . . . . ?
C11C C36C C41C C40C 174.0(4) . . . . ?
O1D C1D C2D C3D -170.1(5) . . . . ?
C6D C1D C2D C3D 9.5(7) . . . . ?
O1D C1D C2D C18D 5.8(8) . . . . ?
C6D C1D C2D C18D -174.7(5) . . . . ?
C1D C2D C3D C4D -3.8(8) . . . . ?
C18D C2D C3D C4D -179.8(5) . . . . ?
C2D C3D C4D C5D -3.3(8) . . . . ?
C2D C3D C4D N1D 171.3(5) . . . . ?
C7D N1D C4D C3D 61.8(7) . . . . ?
C11D N1D C4D C3D -115.3(5) . . . . ?
C7D N1D C4D C5D -123.5(5) . . . . ?
C11D N1D C4D C5D 59.5(6) . . . . ?
C3D C4D C5D C6D 4.6(8) . . . . ?
N1D C4D C5D C6D -170.1(5) . . . . ?
C4D C5D C6D C1D 1.5(8) . . . . ?
C4D C5D C6D C30D 179.0(5) . . . . ?
O1D C1D C6D C5D 171.2(5) . . . . ?
C2D C1D C6D C5D -8.4(8) . . . . ?
O1D C1D C6D C30D -6.2(8) . . . . ?
C2D C1D C6D C30D 174.2(5) . . . . ?
C11D N1D C7D C8D 0.6(7) . . . . ?
C4D N1D C7D C8D -176.5(4) . . . . ?
C11D N1D C7D C24D -175.8(4) . . . . ?
C4D N1D C7D C24D 7.2(7) . . . . ?
N1D C7D C8D C9D -2.2(7) . . . . ?
C24D C7D C8D C9D 174.3(4) . . . . ?
C7D C8D C9D C10D 0.9(7) . . . . ?
C7D C8D C9D C12D -176.9(5) . . . . ?
C8D C9D C10D C11D 2.0(7) . . . . ?
C12D C9D C10D C11D 179.8(5) . . . . ?
C7D N1D C11D C10D 2.3(7) . . . . ?
C4D N1D C11D C10D 179.4(4) . . . . ?
C7D N1D C11D C36D -176.2(4) . . . . ?
C4D N1D C11D C36D 0.9(7) . . . . ?
C9D C10D C11D N1D -3.6(7) . . . . ?
C9D C10D C11D C36D 174.9(5) . . . . ?
C8D C9D C12D C17D 150.1(5) . . . . ?
C10D C9D C12D C17D -27.6(7) . . . . ?
C8D C9D C12D C13D -28.0(7) . . . . ?
C10D C9D C12D C13D 154.3(5) . . . . ?
C17D C12D C13D C14D 0.6(7) . . . . ?
C9D C12D C13D C14D 178.7(4) . . . . ?
C12D C13D C14D C15D -0.2(7) . . . . ?
C13D C14D C15D C16D -0.1(8) . . . . ?
C14D C15D C16D C17D 0.1(8) . . . . ?
C13D C12D C17D C16D -0.6(8) . . . . ?
C9D C12D C17D C16D -178.7(5) . . . . ?
C15D C16D C17D C12D 0.3(8) . . . . ?
C3D C2D C18D C23D -155.8(5) . . . . ?
C1D C2D C18D C23D 28.4(7) . . . . ?
C3D C2D C18D C19D 24.5(7) . . . . ?
C1D C2D C18D C19D -151.4(5) . . . . ?
C23D C18D C19D C20D 1.4(7) . . . . ?
C2D C18D C19D C20D -178.8(5) . . . . ?
C18D C19D C20D C21D -1.8(8) . . . . ?
C19D C20D C21D C22D 0.8(8) . . . . ?
C20D C21D C22D C23D 0.6(8) . . . . ?
C21D C22D C23D C18D -0.9(8) . . . . ?
C19D C18D C23D C22D 0.0(7) . . . . ?
C2D C18D C23D C22D -179.8(5) . . . . ?
N1D C7D C24D C29D 53.0(7) . . . . ?
C8D C7D C24D C29D -123.4(5) . . . . ?
N1D C7D C24D C25D -134.8(5) . . . . ?
C8D C7D C24D C25D 48.8(6) . . . . ?
C29D C24D C25D C26D -0.1(8) . . . . ?
C7D C24D C25D C26D -172.6(5) . . . . ?
C24D C25D C26D C27D 2.2(9) . . . . ?
C25D C26D C27D C28D -2.3(10) . . . . ?
C26D C27D C28D C29D 0.2(10) . . . . ?
C27D C28D C29D C24D 1.9(9) . . . . ?
C25D C24D C29D C28D -2.0(8) . . . . ?
C7D C24D C29D C28D 170.3(5) . . . . ?
C5D C6D C30D C31D -36.6(7) . . . . ?
C1D C6D C30D C31D 140.9(5) . . . . ?
C5D C6D C30D C35D 141.0(5) . . . . ?
C1D C6D C30D C35D -41.5(7) . . . . ?
C35D C30D C31D C32D -3.2(7) . . . . ?
C6D C30D C31D C32D 174.5(4) . . . . ?
C30D C31D C32D C33D 2.5(7) . . . . ?
C31D C32D C33D C34D -1.0(7) . . . . ?
C32D C33D C34D C35D 0.2(7) . . . . ?
C33D C34D C35D C30D -0.9(7) . . . . ?
C31D C30D C35D C34D 2.4(7) . . . . ?
C6D C30D C35D C34D -175.3(4) . . . . ?
N1D C11D C36D C41D 60.4(8) . . . . ?
C10D C11D C36D C41D -118.1(7) . . . . ?
N1D C11D C36D C37D -118.9(6) . . . . ?
C10D C11D C36D C37D 62.6(7) . . . . ?
C41D C36D C37D C38D -1.1(9) . . . . ?
C11D C36D C37D C38D 178.2(5) . . . . ?
C36D C37D C38D C39D 1.2(9) . . . . ?
C37D C38D C39D C40D -0.1(11) . . . . ?
C38D C39D C40D C41D -1.0(15) . . . . ?
C37D C36D C41D C40D 0.0(12) . . . . ?
C11D C36D C41D C40D -179.3(8) . . . . ?
C39D C40D C41D C36D 1.1(15) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/H2O'
####################################################################### 
# 
# 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_CH_B2_0027
_database_code_depnum_ccdc_archive 'CCDC 1827190'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP052
_cambridge_data_id               CH_B2_0027
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, C6 H5 Cl'
_chemical_formula_sum            'C47 H34 Cl N O'
_chemical_formula_weight         664.20
# Crystallisation: slow evaporation of a chlorobenzene solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.5928(4)
_cell_length_b                   18.4070(6)
_cell_length_c                   15.0348(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.3592(14)
_cell_angle_gamma                90
_cell_volume                     3484.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9629
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      66.70

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49855
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.797
_diffrn_reflns_theta_max         66.821
_diffrn_reflns_theta_full        66.821
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6164
_reflns_number_gt                5422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The chlorobenzene molecules are disordered across inversion centres. The
molecule with suffix S has the inversion centre at the centre of the benzene
ring, which could be modelled simply as 50:50 site occupancy for Cl1 and H1S.
The molecule with suffix T has the inversion centre offset from the centre of
the benzene ring, so the disorder appears more complex. The molecule is
modelled with a complete molecule, with all sites (except C2T) having 50% site
occupancy. Site C2T is common to both disorder components, so was included
with 100% site occupancy. It was not necessary to restrain the geometry.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.5845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6164
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.042

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
Cl1 Cl 0.43071(7) -0.01994(5) 0.68319(6) 0.0489(2) Uani 0.5 1 d . . P . .
C1S C 0.4659(2) -0.00772(12) 0.58319(16) 0.0675(6) Uani 1 1 d . . . . .
H1S H 0.4413 -0.0137 0.6427 0.081 Uiso 0.5 1 d R U P . .
C2S C 0.5418(2) 0.04377(11) 0.56785(16) 0.0659(6) Uani 1 1 d . . . . .
H2S H 0.5698 0.0734 0.6155 0.079 Uiso 1 1 d R U . . .
C3S C 0.5771(2) 0.05153(12) 0.48387(16) 0.0662(6) Uani 1 1 d . . . . .
H3S H 0.6308 0.0867 0.4709 0.079 Uiso 1 1 d R U . . .
Cl2 Cl 0.83313(11) -0.01438(7) 0.43982(13) 0.1139(5) Uani 0.5 1 d . . P . .
C1T C 0.9563(3) -0.0042(2) 0.4858(3) 0.0556(10) Uani 0.5 1 d . . P . .
C2T C 1.0341(2) 0.00750(12) 0.42773(16) 0.0696(6) Uani 1 1 d . . . . .
H2TA H 1.0213 0.0117 0.3647 0.083 Uiso 0.5 1 d R U P . .
H2TB H 1.0953 0.0144 0.3918 0.083 Uiso 0.5 1 d R U P . .
C3T C 1.1427(5) 0.0139(3) 0.4695(4) 0.0789(16) Uani 0.5 1 d . . P . .
H3T H 1.2020 0.0177 0.4308 0.095 Uiso 0.5 1 d R U P . .
C4T C 0.9281(5) 0.0010(2) 0.3866(3) 0.0701(13) Uani 0.5 1 d . . P . .
H4T H 0.9189 0.0071 0.3235 0.084 Uiso 0.5 1 d R U P . .
C5T C 0.83313(11) -0.01438(7) 0.43982(13) 0.1139(5) Uani 0.5 1 d . . P . .
H5T H 0.7655 -0.0245 0.4152 0.137 Uiso 0.5 1 d R U P . .
O1 O 0.06661(8) 0.31809(6) 0.23874(6) 0.0306(2) Uani 1 1 d . . . . .
N1 N 0.17690(9) 0.21356(6) 0.57541(7) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.08977(10) 0.29664(8) 0.31742(9) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.16915(10) 0.33258(7) 0.37368(9) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.19284(11) 0.30621(8) 0.45849(9) 0.0249(3) Uani 1 1 d . . . . .
H3A H 0.2446 0.3304 0.4947 0.030 Uiso 1 1 calc R U . . .
C4 C 0.14231(11) 0.24535(8) 0.49113(9) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.06337(11) 0.21079(8) 0.44096(9) 0.0268(3) Uani 1 1 d . . . . .
H5A H 0.0278 0.1699 0.4648 0.032 Uiso 1 1 calc R U . . .
C6 C 0.03617(11) 0.23533(8) 0.35679(9) 0.0261(3) Uani 1 1 d . . . . .
C7 C 0.28067(11) 0.19086(8) 0.58790(9) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.31186(11) 0.15979(8) 0.66793(9) 0.0267(3) Uani 1 1 d . . . . .
H8A H 0.3847 0.1484 0.6783 0.032 Uiso 1 1 calc R U . . .
C9 C 0.23902(11) 0.14467(8) 0.73407(9) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.13475(11) 0.16728(8) 0.71784(9) 0.0284(3) Uani 1 1 d . . . . .
H10A H 0.0829 0.1576 0.7612 0.034 Uiso 1 1 calc R U . . .
C11 C 0.10430(11) 0.20322(8) 0.64103(9) 0.0266(3) Uani 1 1 d . . . . .
C12 C 0.26942(11) 0.10390(8) 0.81584(9) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.37368(14) 0.09026(13) 0.83799(12) 0.0551(5) Uani 1 1 d . . . . .
H13A H 0.4282 0.1104 0.8030 0.066 Uiso 1 1 calc R U . . .
C14 C 0.40050(16) 0.04728(15) 0.91097(14) 0.0710(7) Uani 1 1 d . . . . .
H14A H 0.4732 0.0375 0.9244 0.085 Uiso 1 1 calc R U . . .
C15 C 0.32419(15) 0.01877(10) 0.96370(11) 0.0443(4) Uani 1 1 d . . . . .
H15A H 0.3432 -0.0113 1.0129 0.053 Uiso 1 1 calc R U . . .
C16 C 0.22091(16) 0.03419(12) 0.94465(12) 0.0543(5) Uani 1 1 d . . . . .
H16A H 0.1671 0.0159 0.9818 0.065 Uiso 1 1 calc R U . . .
C17 C 0.19341(15) 0.07635(13) 0.87157(12) 0.0551(5) Uani 1 1 d . . . . .
H17A H 0.1206 0.0866 0.8593 0.066 Uiso 1 1 calc R U . . .
C18 C 0.22680(11) 0.39734(8) 0.34167(9) 0.0258(3) Uani 1 1 d . . . . .
C19 C 0.33425(12) 0.40817(9) 0.36357(10) 0.0330(3) Uani 1 1 d . . . . .
H19A H 0.3720 0.3724 0.3972 0.040 Uiso 1 1 calc R U . . .
C20 C 0.38644(14) 0.47077(10) 0.33659(12) 0.0441(4) Uani 1 1 d . . . . .
H20A H 0.4591 0.4777 0.3528 0.053 Uiso 1 1 calc R U . . .
C21 C 0.33388(16) 0.52279(10) 0.28660(12) 0.0474(4) Uani 1 1 d . . . . .
H21A H 0.3700 0.5653 0.2682 0.057 Uiso 1 1 calc R U . . .
C22 C 0.22828(15) 0.51254(9) 0.26358(11) 0.0443(4) Uani 1 1 d . . . . .
H22A H 0.1917 0.5481 0.2288 0.053 Uiso 1 1 calc R U . . .
C23 C 0.17519(13) 0.45080(8) 0.29076(10) 0.0334(3) Uani 1 1 d . . . . .
H23A H 0.1024 0.4447 0.2745 0.040 Uiso 1 1 calc R U . . .
C24 C 0.35812(11) 0.19774(8) 0.51482(9) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.45924(12) 0.22397(8) 0.53600(10) 0.0321(3) Uani 1 1 d . . . . .
H25A H 0.4783 0.2348 0.5961 0.038 Uiso 1 1 calc R U . . .
C26 C 0.53245(13) 0.23434(9) 0.46942(11) 0.0406(4) Uani 1 1 d . . . . .
H26A H 0.6006 0.2538 0.4838 0.049 Uiso 1 1 calc R U . . .
C27 C 0.50624(14) 0.21647(9) 0.38243(11) 0.0416(4) Uani 1 1 d . . . . .
H27A H 0.5557 0.2247 0.3368 0.050 Uiso 1 1 calc R U . . .
C28 C 0.40825(14) 0.18662(9) 0.36178(10) 0.0391(4) Uani 1 1 d . . . . .
H28A H 0.3916 0.1725 0.3023 0.047 Uiso 1 1 calc R U . . .
C29 C 0.33414(12) 0.17713(8) 0.42722(9) 0.0317(3) Uani 1 1 d . . . . .
H29A H 0.2668 0.1566 0.4126 0.038 Uiso 1 1 calc R U . . .
C30 C -0.05063(11) 0.19764(8) 0.30677(9) 0.0277(3) Uani 1 1 d . . . . .
C31 C -0.14958(12) 0.18778(10) 0.34501(11) 0.0392(4) Uani 1 1 d . . . . .
H31A H -0.1621 0.2067 0.4026 0.047 Uiso 1 1 calc R U . . .
C32 C -0.22978(13) 0.15054(11) 0.29949(13) 0.0492(5) Uani 1 1 d . . . . .
H32A H -0.2968 0.1444 0.3262 0.059 Uiso 1 1 calc R U . . .
C33 C -0.21329(14) 0.12229(10) 0.21592(13) 0.0484(4) Uani 1 1 d . . . . .
H33A H -0.2684 0.0966 0.1853 0.058 Uiso 1 1 calc R U . . .
C34 C -0.11573(14) 0.13172(9) 0.17720(11) 0.0405(4) Uani 1 1 d . . . . .
H34A H -0.1036 0.1124 0.1197 0.049 Uiso 1 1 calc R U . . .
C35 C -0.03549(12) 0.16936(8) 0.22219(10) 0.0310(3) Uani 1 1 d . . . . .
H35A H 0.0310 0.1759 0.1947 0.037 Uiso 1 1 calc R U . . .
C36 C -0.00541(11) 0.23237(9) 0.63176(9) 0.0308(3) Uani 1 1 d . . . . .
C37 C -0.09061(13) 0.18718(11) 0.65011(11) 0.0405(4) Uani 1 1 d . . . . .
H37A H -0.0784 0.1375 0.6639 0.049 Uiso 1 1 calc R U . . .
C38 C -0.19378(14) 0.21447(13) 0.64833(12) 0.0523(5) Uani 1 1 d . . . . .
H38A H -0.2519 0.1834 0.6606 0.063 Uiso 1 1 calc R U . . .
C39 C -0.21122(15) 0.28655(14) 0.62882(12) 0.0573(6) Uani 1 1 d . . . . .
H39A H -0.2816 0.3051 0.6273 0.069 Uiso 1 1 calc R U . . .
C40 C -0.12712(15) 0.33203(12) 0.61144(12) 0.0536(5) Uani 1 1 d . . . . .
H40A H -0.1399 0.3818 0.5984 0.064 Uiso 1 1 calc R U . . .
C41 C -0.02407(13) 0.30547(10) 0.61289(10) 0.0400(4) Uani 1 1 d . . . . .
H41A H 0.0336 0.3370 0.6011 0.048 Uiso 1 1 calc R U . . .


_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
Cl1 C1S 1.593(3) . ?
Cl1 H1S 0.6369 . ?
C1S C2S 1.370(3) . ?
C1S C3S 1.391(3) 3_656 ?
C1S H1S 0.9600 . ?
C2S C3S 1.356(3) . ?
C2S H2S 0.9601 . ?
C3S C1S 1.391(3) 3_656 ?
C3S H3S 0.9600 . ?
Cl2 C3T 1.389(6) 3_756 ?
Cl2 C4T 1.482(6) . ?
Cl2 C1T 1.694(4) . ?
Cl2 H5T 0.9396 . ?
C1T C1T 1.180(8) 3_756 ?
C1T C2T 1.303(5) 3_756 ?
C1T C2T 1.345(5) . ?
C1T C3T 1.441(6) 3_756 ?
C1T C4T 1.528(7) . ?
C2T C1T 1.303(5) 3_756 ?
C2T C4T 1.462(6) . ?
C2T C3T 1.496(7) . ?
C2T H2TA 0.9600 . ?
C2T H2TB 0.9601 . ?
C3T C5T 1.389(6) 3_756 ?
C3T Cl2 1.389(6) 3_756 ?
C3T C1T 1.441(6) 3_756 ?
C3T H2TB 1.2999 . ?
C3T H3T 0.9600 . ?
C4T H2TA 1.2422 . ?
C4T H4T 0.9600 . ?
O1 C1 1.2743(16) . ?
N1 C11 1.3741(18) . ?
N1 C7 1.3805(18) . ?
N1 C4 1.4532(17) . ?
C1 C6 1.449(2) . ?
C1 C2 1.4533(19) . ?
C2 C3 1.3900(19) . ?
C2 C18 1.4820(19) . ?
C3 C4 1.384(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.3792(19) . ?
C5 H5A 0.9500 . ?
C6 C30 1.4842(19) . ?
C7 C8 1.3808(19) . ?
C7 C24 1.4918(19) . ?
C8 C9 1.3967(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(2) . ?
C9 C12 1.4827(19) . ?
C10 C11 1.377(2) . ?
C10 H10A 0.9500 . ?
C11 C36 1.486(2) . ?
C12 C13 1.370(2) . ?
C12 C17 1.383(2) . ?
C13 C14 1.388(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.365(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.355(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.397(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.392(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(2) . ?
C24 C29 1.397(2) . ?
C25 C26 1.390(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.391(2) . ?
C30 C31 1.396(2) . ?
C31 C32 1.388(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.390(2) . ?
C36 C41 1.394(2) . ?
C37 C38 1.393(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.386(2) . ?
C40 H40A 0.9500 . ?
C41 H41A 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
C2S C1S C3S 122.7(2) . 3_656 ?
C2S C1S Cl1 117.86(19) . . ?
C3S C1S Cl1 119.3(2) 3_656 . ?
C2S C1S H1S 118.6 . . ?
C3S C1S H1S 118.7 3_656 . ?
C3S C2S C1S 118.4(2) . . ?
C3S C2S H2S 120.8 . . ?
C1S C2S H2S 120.8 . . ?
C2S C3S C1S 118.9(2) . 3_656 ?
C2S C3S H3S 120.5 . . ?
C1S C3S H3S 120.6 3_656 . ?
C3T Cl2 C4T 111.6(3) 3_756 . ?
C3T Cl2 C1T 54.7(3) 3_756 . ?
C4T Cl2 C1T 57.0(2) . . ?
C3T Cl2 H5T 124.3 3_756 . ?
C4T Cl2 H5T 124.1 . . ?
C1T Cl2 H5T 174.9 . . ?
C1T C1T C2T 65.4(4) 3_756 3_756 ?
C1T C1T C2T 61.7(4) 3_756 . ?
C2T C1T C2T 127.1(3) 3_756 . ?
C1T C1T C3T 131.1(7) 3_756 3_756 ?
C2T C1T C3T 65.8(4) 3_756 3_756 ?
C2T C1T C3T 166.8(5) . 3_756 ?
C1T C1T C4T 122.5(6) 3_756 . ?
C2T C1T C4T 171.8(4) 3_756 . ?
C2T C1T C4T 60.8(3) . . ?
C3T C1T C4T 106.2(4) 3_756 . ?
C1T C1T Cl2 176.9(6) 3_756 . ?
C2T C1T Cl2 117.6(3) 3_756 . ?
C2T C1T Cl2 115.2(3) . . ?
C3T C1T Cl2 51.8(3) 3_756 . ?
C4T C1T Cl2 54.5(3) . . ?
C1T C2T C1T 52.9(3) 3_756 . ?
C1T C2T C4T 118.6(3) 3_756 . ?
C1T C2T C4T 65.8(3) . . ?
C1T C2T C3T 61.5(3) 3_756 . ?
C1T C2T C3T 114.3(3) . . ?
C4T C2T C3T 179.7(4) . . ?
C1T C2T H2TA 175.2 3_756 . ?
C1T C2T H2TA 123.1 . . ?
C4T C2T H2TA 57.3 . . ?
C3T C2T H2TA 122.6 . . ?
C1T C2T H2TB 120.7 3_756 . ?
C1T C2T H2TB 173.3 . . ?
C4T C2T H2TB 120.6 . . ?
C3T C2T H2TB 59.2 . . ?
H2TA C2T H2TB 63.4 . . ?
C5T C3T C1T 73.5(3) 3_756 3_756 ?
Cl2 C3T C1T 73.5(3) 3_756 3_756 ?
C5T C3T C2T 126.1(3) 3_756 . ?
Cl2 C3T C2T 126.1(3) 3_756 . ?
C1T C3T C2T 52.7(3) 3_756 . ?
C5T C3T H2TB 165.3 3_756 . ?
Cl2 C3T H2TB 165.3 3_756 . ?
C1T C3T H2TB 92.0 3_756 . ?
C5T C3T H3T 116.1 3_756 . ?
Cl2 C3T H3T 116.1 3_756 . ?
C1T C3T H3T 170.1 3_756 . ?
C2T C3T H3T 117.8 . . ?
H2TB C3T H3T 78.5 . . ?
C2T C4T Cl2 121.9(3) . . ?
C2T C4T C1T 53.4(2) . . ?
Cl2 C4T C1T 68.5(3) . . ?
Cl2 C4T H2TA 162.4 . . ?
C1T C4T H2TA 94.0 . . ?
C2T C4T H4T 119.7 . . ?
Cl2 C4T H4T 118.4 . . ?
C1T C4T H4T 172.8 . . ?
H2TA C4T H4T 79.2 . . ?
C11 N1 C7 120.28(11) . . ?
C11 N1 C4 119.41(11) . . ?
C7 N1 C4 120.24(11) . . ?
O1 C1 C6 121.47(12) . . ?
O1 C1 C2 122.58(13) . . ?
C6 C1 C2 115.94(12) . . ?
C3 C2 C1 120.31(12) . . ?
C3 C2 C18 118.85(12) . . ?
C1 C2 C18 120.83(12) . . ?
C4 C3 C2 121.15(13) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.52(12) . . ?
C3 C4 N1 120.29(12) . . ?
C5 C4 N1 119.03(12) . . ?
C6 C5 C4 120.50(13) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 121.48(12) . . ?
C5 C6 C30 118.41(13) . . ?
C1 C6 C30 120.12(12) . . ?
N1 C7 C8 119.51(12) . . ?
N1 C7 C24 120.49(12) . . ?
C8 C7 C24 119.98(12) . . ?
C7 C8 C9 121.66(13) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C10 C9 C8 116.60(12) . . ?
C10 C9 C12 121.33(13) . . ?
C8 C9 C12 122.02(13) . . ?
C11 C10 C9 122.19(13) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N1 C11 C10 119.45(12) . . ?
N1 C11 C36 121.04(12) . . ?
C10 C11 C36 119.47(12) . . ?
C13 C12 C17 117.28(14) . . ?
C13 C12 C9 121.42(13) . . ?
C17 C12 C9 121.27(14) . . ?
C12 C13 C14 120.70(16) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 121.12(18) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 118.82(16) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 120.44(17) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 121.56(17) . . ?
C16 C17 H17A 119.2 . . ?
C12 C17 H17A 119.2 . . ?
C23 C18 C19 117.59(14) . . ?
C23 C18 C2 121.28(13) . . ?
C19 C18 C2 121.10(13) . . ?
C20 C19 C18 120.67(15) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 120.71(16) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.33(16) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C23 120.50(16) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 121.19(15) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C25 C24 C29 119.09(13) . . ?
C25 C24 C7 118.13(12) . . ?
C29 C24 C7 122.75(13) . . ?
C26 C25 C24 120.11(14) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C27 C26 C25 120.11(15) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C26 120.03(14) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.35(15) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C24 120.14(15) . . ?
C28 C29 H29A 119.9 . . ?
C24 C29 H29A 119.9 . . ?
C35 C30 C31 118.08(14) . . ?
C35 C30 C6 121.52(13) . . ?
C31 C30 C6 120.38(13) . . ?
C32 C31 C30 120.48(16) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C33 C32 C31 120.78(16) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.36(16) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C33 C34 C35 120.09(16) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C30 121.21(14) . . ?
C34 C35 H35A 119.4 . . ?
C30 C35 H35A 119.4 . . ?
C37 C36 C41 119.39(15) . . ?
C37 C36 C11 119.05(14) . . ?
C41 C36 C11 121.31(14) . . ?
C36 C37 C38 120.29(18) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C39 C38 C37 119.76(18) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C40 120.41(17) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C41 120.36(19) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C36 119.79(17) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?

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
C3S C1S C2S C3S -0.8(4) 3_656 . . . ?
Cl1 C1S C2S C3S 175.99(18) . . . . ?
C1S C2S C3S C1S 0.8(4) . . . 3_656 ?
C3T Cl2 C1T C2T 2.3(3) 3_756 . . 3_756 ?
C4T Cl2 C1T C2T 177.4(4) . . . 3_756 ?
C3T Cl2 C1T C2T -176.9(4) 3_756 . . . ?
C4T Cl2 C1T C2T -1.8(3) . . . . ?
C4T Cl2 C1T C3T 175.1(4) . . . 3_756 ?
C3T Cl2 C1T C4T -175.1(4) 3_756 . . . ?
C2T C1T C2T C1T 0.001(0) 3_756 . . 3_756 ?
C3T C1T C2T C1T 168.4(19) 3_756 . . 3_756 ?
C4T C1T C2T C1T 177.5(5) . . . 3_756 ?
Cl2 C1T C2T C1T 179.1(6) . . . 3_756 ?
C1T C1T C2T C4T -177.5(5) 3_756 . . . ?
C2T C1T C2T C4T -177.5(5) 3_756 . . . ?
C3T C1T C2T C4T -9.1(16) 3_756 . . . ?
Cl2 C1T C2T C4T 1.7(3) . . . . ?
C1T C1T C2T C3T 2.8(5) 3_756 . . . ?
C2T C1T C2T C3T 2.8(5) 3_756 . . . ?
C3T C1T C2T C3T 171.2(14) 3_756 . . . ?
C4T C1T C2T C3T -179.8(3) . . . . ?
Cl2 C1T C2T C3T -178.1(3) . . . . ?
C1T C2T C3T C5T -2.7(4) 3_756 . . 3_756 ?
C1T C2T C3T C5T -5.2(5) . . . 3_756 ?
C1T C2T C3T Cl2 -2.7(4) 3_756 . . 3_756 ?
C1T C2T C3T Cl2 -5.2(5) . . . 3_756 ?
C1T C2T C3T C1T -2.5(4) . . . 3_756 ?
C1T C2T C4T Cl2 -4.3(5) 3_756 . . . ?
C1T C2T C4T Cl2 -2.0(3) . . . . ?
C1T C2T C4T C1T -2.3(4) 3_756 . . . ?
C3T Cl2 C4T C2T 6.1(5) 3_756 . . . ?
C1T Cl2 C4T C2T 1.8(3) . . . . ?
C3T Cl2 C4T C1T 4.3(3) 3_756 . . . ?
C1T C1T C4T C2T 2.6(5) 3_756 . . . ?
C3T C1T C4T C2T 177.9(4) 3_756 . . . ?
Cl2 C1T C4T C2T -178.1(3) . . . . ?
C1T C1T C4T Cl2 -179.2(6) 3_756 . . . ?
C2T C1T C4T Cl2 178.1(3) . . . . ?
C3T C1T C4T Cl2 -4.0(3) 3_756 . . . ?
O1 C1 C2 C3 -178.84(13) . . . . ?
C6 C1 C2 C3 2.44(19) . . . . ?
O1 C1 C2 C18 0.6(2) . . . . ?
C6 C1 C2 C18 -178.08(12) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C18 C2 C3 C4 -179.15(12) . . . . ?
C2 C3 C4 C5 -2.6(2) . . . . ?
C2 C3 C4 N1 172.66(12) . . . . ?
C11 N1 C4 C3 125.64(14) . . . . ?
C7 N1 C4 C3 -57.35(18) . . . . ?
C11 N1 C4 C5 -59.04(18) . . . . ?
C7 N1 C4 C5 117.96(14) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
N1 C4 C5 C6 -173.45(12) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C4 C5 C6 C30 -178.48(13) . . . . ?
O1 C1 C6 C5 178.08(13) . . . . ?
C2 C1 C6 C5 -3.2(2) . . . . ?
O1 C1 C6 C30 -2.3(2) . . . . ?
C2 C1 C6 C30 176.41(12) . . . . ?
C11 N1 C7 C8 -2.1(2) . . . . ?
C4 N1 C7 C8 -179.06(13) . . . . ?
C11 N1 C7 C24 176.17(13) . . . . ?
C4 N1 C7 C24 -0.81(19) . . . . ?
N1 C7 C8 C9 5.8(2) . . . . ?
C24 C7 C8 C9 -172.44(13) . . . . ?
C7 C8 C9 C10 -4.5(2) . . . . ?
C7 C8 C9 C12 172.97(13) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C12 C9 C10 C11 -177.95(13) . . . . ?
C7 N1 C11 C10 -2.7(2) . . . . ?
C4 N1 C11 C10 174.27(13) . . . . ?
C7 N1 C11 C36 175.17(13) . . . . ?
C4 N1 C11 C36 -7.8(2) . . . . ?
C9 C10 C11 N1 4.1(2) . . . . ?
C9 C10 C11 C36 -173.89(14) . . . . ?
C10 C9 C12 C13 -170.95(17) . . . . ?
C8 C9 C12 C13 11.7(2) . . . . ?
C10 C9 C12 C17 10.9(2) . . . . ?
C8 C9 C12 C17 -166.48(17) . . . . ?
C17 C12 C13 C14 3.3(3) . . . . ?
C9 C12 C13 C14 -175.0(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C13 C12 C17 C16 -2.6(3) . . . . ?
C9 C12 C17 C16 175.62(19) . . . . ?
C3 C2 C18 C23 -141.35(14) . . . . ?
C1 C2 C18 C23 39.16(19) . . . . ?
C3 C2 C18 C19 36.78(19) . . . . ?
C1 C2 C18 C19 -142.71(14) . . . . ?
C23 C18 C19 C20 1.1(2) . . . . ?
C2 C18 C19 C20 -177.06(14) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C19 C18 C23 C22 -0.5(2) . . . . ?
C2 C18 C23 C22 177.68(14) . . . . ?
N1 C7 C24 C25 135.81(14) . . . . ?
C8 C7 C24 C25 -45.95(19) . . . . ?
N1 C7 C24 C29 -46.0(2) . . . . ?
C8 C7 C24 C29 132.22(15) . . . . ?
C29 C24 C25 C26 4.6(2) . . . . ?
C7 C24 C25 C26 -177.14(14) . . . . ?
C24 C25 C26 C27 -2.1(2) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C26 C27 C28 C29 2.6(3) . . . . ?
C27 C28 C29 C24 0.0(2) . . . . ?
C25 C24 C29 C28 -3.6(2) . . . . ?
C7 C24 C29 C28 178.25(14) . . . . ?
C5 C6 C30 C35 -125.08(15) . . . . ?
C1 C6 C30 C35 55.31(19) . . . . ?
C5 C6 C30 C31 53.0(2) . . . . ?
C1 C6 C30 C31 -126.58(15) . . . . ?
C35 C30 C31 C32 0.2(2) . . . . ?
C6 C30 C31 C32 -177.95(15) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C30 0.6(2) . . . . ?
C31 C30 C35 C34 -0.7(2) . . . . ?
C6 C30 C35 C34 177.47(14) . . . . ?
N1 C11 C36 C37 132.35(15) . . . . ?
C10 C11 C36 C37 -49.7(2) . . . . ?
N1 C11 C36 C41 -53.4(2) . . . . ?
C10 C11 C36 C41 124.46(16) . . . . ?
C41 C36 C37 C38 1.0(2) . . . . ?
C11 C36 C37 C38 175.27(14) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C37 C36 C41 C40 -0.9(2) . . . . ?
C11 C36 C41 C40 -175.05(14) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chlorobenzene'
####################################################################### 
# 
# 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_CH_B2_0021
_database_code_depnum_ccdc_archive 'CCDC 1827184'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2013/4

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP042
_cambridge_data_id               CH_B2_0021
#-------------------------------------------------------------------------------
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.5(C2 H6 O2)'
_chemical_formula_sum            'C44 H38 N O4'
_chemical_formula_weight         644.75
# Crystallisation: vapour diffusion of hexane into ethylene glycol solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3371(4)
_cell_length_b                   11.2929(4)
_cell_length_c                   24.6580(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                90
_cell_volume                     3356.98(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      66.58

_exptl_crystal_description       lath
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39428
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.666
_diffrn_reflns_theta_max         66.647
_diffrn_reflns_theta_full        66.647
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5930
_reflns_number_gt                4667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The ethylene glycol molecule C42/C43/O2/O3 shows a minor disorder component
where both OH groups form hydrogen bonds to the same O atom of Reichardt's dye.
The site occupancies of O3 and O3A were constrained to sum to unity and
refined as a free variable. Atom O3A, having only ca 7% site occupancy, was
refined with an isotropic displacement parameter. The H atoms on ethylene
glycol were placed so as to form reasaonable H-bonds, with O---H = 0.85 Å,
then refined as riding on their parent O atoms with Uiso(H) = 1.5 Ueq(O).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+2.1659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.053

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
O1 O 0.61775(11) 0.34389(12) 0.15543(5) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.35241(12) 0.35815(13) 0.31246(6) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.55473(15) 0.35172(17) 0.19144(7) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.58705(14) 0.42095(16) 0.24121(7) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.51840(14) 0.42520(16) 0.27955(7) 0.0207(4) Uani 1 1 d . . . . .
H3A H 0.5402 0.4705 0.3125 0.025 Uiso 1 1 calc R U . . .
C4 C 0.41919(14) 0.36412(16) 0.26993(7) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.38484(15) 0.29809(16) 0.22209(7) 0.0217(4) Uani 1 1 d . . . . .
H5A H 0.3161 0.2571 0.2161 0.026 Uiso 1 1 calc R U . . .
C6 C 0.45008(15) 0.29133(16) 0.18268(7) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.39007(14) 0.29430(16) 0.36021(7) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.32048(14) 0.27710(17) 0.39682(7) 0.0222(4) Uani 1 1 d . . . . .
H8A H 0.3473 0.2345 0.4302 0.027 Uiso 1 1 calc R U . . .
C9 C 0.21270(14) 0.32035(16) 0.38606(7) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.17936(15) 0.38874(17) 0.33845(7) 0.0221(4) Uani 1 1 d . . . . .
H10A H 0.1072 0.4225 0.3306 0.026 Uiso 1 1 calc R U . . .
C11 C 0.24911(14) 0.40855(16) 0.30240(7) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.13432(14) 0.28955(17) 0.42166(7) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.13952(17) 0.17799(18) 0.44559(8) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.1956 0.1239 0.4407 0.035 Uiso 1 1 calc R U . . .
C14 C 0.06285(18) 0.1452(2) 0.47666(9) 0.0384(5) Uani 1 1 d . . . . .
H14A H 0.0666 0.0685 0.4928 0.046 Uiso 1 1 calc R U . . .
C15 C -0.01834(17) 0.2227(2) 0.48435(8) 0.0379(5) Uani 1 1 d . . . . .
H15A H -0.0708 0.1994 0.5054 0.045 Uiso 1 1 calc R U . . .
C16 C -0.02361(16) 0.3350(2) 0.46130(8) 0.0352(5) Uani 1 1 d . . . . .
H16A H -0.0792 0.3891 0.4669 0.042 Uiso 1 1 calc R U . . .
C17 C 0.05259(15) 0.36849(19) 0.42994(7) 0.0266(4) Uani 1 1 d . . . . .
H17A H 0.0489 0.4455 0.4141 0.032 Uiso 1 1 calc R U . . .
C18 C 0.69417(15) 0.48588(16) 0.25362(8) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.75467(16) 0.49660(17) 0.30820(8) 0.0277(4) Uani 1 1 d . . . . .
H19A H 0.7263 0.4626 0.3376 0.033 Uiso 1 1 calc R U . . .
C20 C 0.85563(16) 0.55619(19) 0.32027(9) 0.0347(5) Uani 1 1 d . . . . .
H20A H 0.8949 0.5634 0.3577 0.042 Uiso 1 1 calc R U . . .
C21 C 0.89925(17) 0.6051(2) 0.27798(10) 0.0386(5) Uani 1 1 d . . . . .
H21A H 0.9691 0.6440 0.2861 0.046 Uiso 1 1 calc R U . . .
C22 C 0.83973(16) 0.59675(19) 0.22379(9) 0.0338(5) Uani 1 1 d . . . . .
H22A H 0.8687 0.6310 0.1947 0.041 Uiso 1 1 calc R U . . .
C23 C 0.73862(16) 0.53896(18) 0.21162(8) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.6986 0.5351 0.1742 0.034 Uiso 1 1 calc R U . . .
C24 C 0.50232(14) 0.23998(16) 0.37340(7) 0.0211(4) Uani 1 1 d . . . . .
C25 C 0.56823(15) 0.26279(18) 0.42578(8) 0.0267(4) Uani 1 1 d . . . . .
H25A H 0.5438 0.3177 0.4498 0.032 Uiso 1 1 calc R U . . .
C26 C 0.66873(16) 0.2059(2) 0.44274(8) 0.0343(5) Uani 1 1 d . . . . .
H26A H 0.7146 0.2238 0.4779 0.041 Uiso 1 1 calc R U . . .
C27 C 0.70254(17) 0.1231(2) 0.40867(9) 0.0355(5) Uani 1 1 d . . . . .
H27A H 0.7711 0.0830 0.4207 0.043 Uiso 1 1 calc R U . . .
C28 C 0.63694(16) 0.09841(19) 0.35709(9) 0.0314(5) Uani 1 1 d . . . . .
H28A H 0.6600 0.0404 0.3340 0.038 Uiso 1 1 calc R U . . .
C29 C 0.53776(15) 0.15795(17) 0.33893(8) 0.0256(4) Uani 1 1 d . . . . .
H29A H 0.4941 0.1427 0.3030 0.031 Uiso 1 1 calc R U . . .
C30 C 0.40888(16) 0.21997(17) 0.13173(7) 0.0255(4) Uani 1 1 d . . . . .
C31 C 0.29816(17) 0.2256(2) 0.10402(8) 0.0333(5) Uani 1 1 d . . . . .
H31A H 0.2493 0.2785 0.1169 0.040 Uiso 1 1 calc R U . . .
C32 C 0.2580(2) 0.1553(2) 0.05802(8) 0.0423(6) Uani 1 1 d . . . . .
H32A H 0.1817 0.1589 0.0405 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3276(2) 0.0804(2) 0.03747(9) 0.0462(6) Uani 1 1 d . . . . .
H33A H 0.3001 0.0333 0.0056 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4374(2) 0.0749(2) 0.06377(9) 0.0414(6) Uani 1 1 d . . . . .
H34A H 0.4865 0.0244 0.0496 0.050 Uiso 1 1 calc R U . . .
C35 C 0.47742(18) 0.14251(19) 0.11081(8) 0.0318(5) Uani 1 1 d . . . . .
H35A H 0.5531 0.1357 0.1291 0.038 Uiso 1 1 calc R U . . .
C36 C 0.21077(14) 0.48986(17) 0.25485(7) 0.0214(4) Uani 1 1 d . . . . .
C37 C 0.13377(16) 0.45329(19) 0.20817(8) 0.0310(5) Uani 1 1 d . . . . .
H37A H 0.1143 0.3720 0.2034 0.037 Uiso 1 1 calc R U . . .
C38 C 0.08556(17) 0.5351(2) 0.16861(8) 0.0362(5) Uani 1 1 d . . . . .
H38A H 0.0337 0.5096 0.1365 0.043 Uiso 1 1 calc R U . . .
C39 C 0.11224(17) 0.6529(2) 0.17552(9) 0.0363(5) Uani 1 1 d . . . . .
H39A H 0.0787 0.7088 0.1483 0.044 Uiso 1 1 calc R U . . .
C40 C 0.18760(19) 0.6899(2) 0.22185(9) 0.0405(5) Uani 1 1 d . . . . .
H40A H 0.2054 0.7716 0.2268 0.049 Uiso 1 1 calc R U . . .
C41 C 0.23743(17) 0.60866(19) 0.26124(8) 0.0327(5) Uani 1 1 d . . . . .
H41A H 0.2903 0.6346 0.2929 0.039 Uiso 1 1 calc R U . . .
O2 O 0.70665(14) 0.18742(17) 0.08688(8) 0.0596(5) Uani 1 1 d . . . . .
H2 H 0.6799 0.2346 0.1075 0.089 Uiso 1 1 d R U . . .
C42 C 0.82286(19) 0.1962(2) 0.10170(11) 0.0481(6) Uani 1 1 d . . . . .
H42A H 0.8549 0.1647 0.0711 0.058 Uiso 1 1 calc R U . A 1
H42B H 0.8504 0.1468 0.1349 0.058 Uiso 1 1 calc R U . A 1
C43 C 0.8617(2) 0.3208(2) 0.11376(10) 0.0488(6) Uani 0.927(4) 1 d . . P B 1
H43A H 0.8323 0.3514 0.1454 0.059 Uiso 0.927(4) 1 calc R U P B 1
H43B H 0.9437 0.3217 0.1246 0.059 Uiso 0.927(4) 1 calc R U P B 1
O3 O 0.82673(13) 0.39601(14) 0.06718(7) 0.0401(5) Uani 0.927(4) 1 d . . P B 1
H3 H 0.7582 0.4138 0.0607 0.060 Uiso 0.927(4) 1 d R U P B 1
C43A C 0.8617(2) 0.3208(2) 0.11376(10) 0.0488(6) Uani 0.073(4) 1 d . . P B 2
H43C H 0.9383 0.3323 0.1085 0.059 Uiso 0.073(4) 1 calc R U P B 2
H43D H 0.8117 0.3786 0.0908 0.059 Uiso 0.073(4) 1 calc R U P B 2
O3A O 0.8554(13) 0.3281(15) 0.1735(6) 0.019(5) Uiso 0.073(4) 1 d . . P B 2
H3AA H 0.7854 0.3316 0.1699 0.029 Uiso 0.073(4) 1 d R U P B 2
O4 O 0.60336(11) 0.47554(13) 0.06317(5) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.6079 0.4340 0.0923 0.052 Uiso 1 1 d R U . . .
C44 C 0.50126(17) 0.45822(19) 0.02391(8) 0.0304(5) Uani 1 1 d . . . . .
H44A H 0.4378 0.4743 0.0416 0.037 Uiso 1 1 calc R U . . .
H44B H 0.4958 0.3753 0.0105 0.037 Uiso 1 1 calc R U . . .


_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
O1 C1 1.302(2) . ?
N1 C11 1.369(2) . ?
N1 C7 1.374(2) . ?
N1 C4 1.466(2) . ?
C1 C6 1.435(3) . ?
C1 C2 1.438(3) . ?
C2 C3 1.398(2) . ?
C2 C18 1.485(3) . ?
C3 C4 1.381(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(2) . ?
C5 C6 1.389(2) . ?
C5 H5A 0.9500 . ?
C6 C30 1.488(3) . ?
C7 C8 1.385(2) . ?
C7 C24 1.486(2) . ?
C8 C9 1.388(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C12 1.479(2) . ?
C10 C11 1.380(2) . ?
C10 H10A 0.9500 . ?
C11 C36 1.485(2) . ?
C12 C13 1.387(3) . ?
C12 C17 1.393(3) . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(3) . ?
C18 C23 1.405(3) . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.389(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.380(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.390(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.387(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.376(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.382(3) . ?
C36 C37 1.391(3) . ?
C37 C38 1.382(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.372(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.376(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
O2 C42 1.406(3) . ?
O2 H2 0.8499 . ?
C42 C43 1.495(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O3 1.420(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O3 H3 0.8499 . ?
O3A H3AA 0.8501 . ?
O4 C44 1.430(2) . ?
O4 H4 0.8501 . ?
C44 C44 1.506(4) 3_665 ?
C44 H44A 0.9900 . ?
C44 H44B 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
C11 N1 C7 120.36(14) . . ?
C11 N1 C4 119.60(14) . . ?
C7 N1 C4 119.84(14) . . ?
O1 C1 C6 120.91(16) . . ?
O1 C1 C2 121.43(16) . . ?
C6 C1 C2 117.65(15) . . ?
C3 C2 C1 119.86(16) . . ?
C3 C2 C18 118.96(16) . . ?
C1 C2 C18 121.16(15) . . ?
C4 C3 C2 120.60(16) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.03(16) . . ?
C3 C4 N1 120.81(15) . . ?
C5 C4 N1 117.91(15) . . ?
C4 C5 C6 120.52(17) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.33(16) . . ?
C5 C6 C30 118.39(16) . . ?
C1 C6 C30 121.28(15) . . ?
N1 C7 C8 119.23(16) . . ?
N1 C7 C24 122.26(15) . . ?
C8 C7 C24 118.49(15) . . ?
C7 C8 C9 121.81(17) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C8 C9 C10 117.11(16) . . ?
C8 C9 C12 121.62(16) . . ?
C10 C9 C12 121.17(16) . . ?
C11 C10 C9 121.32(17) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N1 C11 C10 119.96(16) . . ?
N1 C11 C36 121.88(15) . . ?
C10 C11 C36 118.09(16) . . ?
C13 C12 C17 119.23(17) . . ?
C13 C12 C9 119.29(17) . . ?
C17 C12 C9 121.42(17) . . ?
C12 C13 C14 120.10(19) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 119.91(19) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 120.24(19) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C19 C18 C23 117.41(17) . . ?
C19 C18 C2 120.70(16) . . ?
C23 C18 C2 121.89(17) . . ?
C20 C19 C18 121.21(19) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 119.19(19) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 120.71(19) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C18 121.11(19) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C29 C24 C25 119.47(17) . . ?
C29 C24 C7 122.75(16) . . ?
C25 C24 C7 117.31(16) . . ?
C26 C25 C24 120.24(18) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C27 C26 C25 119.96(19) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.22(19) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C29 120.24(19) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C24 119.82(18) . . ?
C28 C29 H29A 120.1 . . ?
C24 C29 H29A 120.1 . . ?
C35 C30 C31 117.20(18) . . ?
C35 C30 C6 121.91(17) . . ?
C31 C30 C6 120.86(17) . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 121.3(2) . . ?
C34 C35 H35A 119.3 . . ?
C30 C35 H35A 119.3 . . ?
C41 C36 C37 119.13(18) . . ?
C41 C36 C11 118.81(16) . . ?
C37 C36 C11 121.13(17) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 119.97(19) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C36 120.31(19) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
C42 O2 H2 107.7 . . ?
O2 C42 C43 112.6(2) . . ?
O2 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
O2 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
O3 C43 C42 111.9(2) . . ?
O3 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
O3 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 O3 H3 114.4 . . ?
C44 O4 H4 112.8 . . ?
O4 C44 C44 108.2(2) . 3_665 ?
O4 C44 H44A 110.0 . . ?
C44 C44 H44A 110.0 3_665 . ?
O4 C44 H44B 110.0 . . ?
C44 C44 H44B 110.0 3_665 . ?
H44A C44 H44B 108.4 . . ?

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
O1 C1 C2 C3 -178.58(16) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
O1 C1 C2 C18 -0.3(3) . . . . ?
C6 C1 C2 C18 179.76(16) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C18 C2 C3 C4 -178.76(16) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 N1 173.62(16) . . . . ?
C11 N1 C4 C3 115.99(19) . . . . ?
C7 N1 C4 C3 -69.1(2) . . . . ?
C11 N1 C4 C5 -69.7(2) . . . . ?
C7 N1 C4 C5 105.22(19) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
N1 C4 C5 C6 -173.92(16) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C30 -179.48(17) . . . . ?
O1 C1 C6 C5 178.44(16) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
O1 C1 C6 C30 -1.3(3) . . . . ?
C2 C1 C6 C30 178.58(16) . . . . ?
C11 N1 C7 C8 2.8(3) . . . . ?
C4 N1 C7 C8 -172.04(16) . . . . ?
C11 N1 C7 C24 -178.80(16) . . . . ?
C4 N1 C7 C24 6.3(2) . . . . ?
N1 C7 C8 C9 1.5(3) . . . . ?
C24 C7 C8 C9 -176.95(17) . . . . ?
C7 C8 C9 C10 -4.1(3) . . . . ?
C7 C8 C9 C12 172.40(17) . . . . ?
C8 C9 C10 C11 2.6(3) . . . . ?
C12 C9 C10 C11 -173.94(17) . . . . ?
C7 N1 C11 C10 -4.3(3) . . . . ?
C4 N1 C11 C10 170.55(16) . . . . ?
C7 N1 C11 C36 172.54(16) . . . . ?
C4 N1 C11 C36 -12.6(2) . . . . ?
C9 C10 C11 N1 1.6(3) . . . . ?
C9 C10 C11 C36 -175.42(17) . . . . ?
C8 C9 C12 C13 -34.3(3) . . . . ?
C10 C9 C12 C13 142.00(19) . . . . ?
C8 C9 C12 C17 148.20(19) . . . . ?
C10 C9 C12 C17 -35.5(3) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?
C9 C12 C13 C14 -176.53(18) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C12 -0.1(3) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C9 C12 C17 C16 176.70(17) . . . . ?
C3 C2 C18 C19 33.8(3) . . . . ?
C1 C2 C18 C19 -144.43(18) . . . . ?
C3 C2 C18 C23 -145.97(18) . . . . ?
C1 C2 C18 C23 35.8(3) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
C2 C18 C19 C20 179.35(18) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 1.7(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C19 C18 C23 C22 1.7(3) . . . . ?
C2 C18 C23 C22 -178.49(18) . . . . ?
N1 C7 C24 C29 -58.7(3) . . . . ?
C8 C7 C24 C29 119.7(2) . . . . ?
N1 C7 C24 C25 129.22(18) . . . . ?
C8 C7 C24 C25 -52.4(2) . . . . ?
C29 C24 C25 C26 1.2(3) . . . . ?
C7 C24 C25 C26 173.61(18) . . . . ?
C24 C25 C26 C27 -2.3(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C27 C28 C29 C24 -2.1(3) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
C7 C24 C29 C28 -170.98(17) . . . . ?
C5 C6 C30 C35 -135.36(19) . . . . ?
C1 C6 C30 C35 44.4(3) . . . . ?
C5 C6 C30 C31 42.5(3) . . . . ?
C1 C6 C30 C31 -137.74(19) . . . . ?
C35 C30 C31 C32 1.0(3) . . . . ?
C6 C30 C31 C32 -176.98(19) . . . . ?
C30 C31 C32 C33 -2.0(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C30 -1.9(3) . . . . ?
C31 C30 C35 C34 0.9(3) . . . . ?
C6 C30 C35 C34 178.86(19) . . . . ?
N1 C11 C36 C41 -85.3(2) . . . . ?
C10 C11 C36 C41 91.7(2) . . . . ?
N1 C11 C36 C37 105.9(2) . . . . ?
C10 C11 C36 C37 -77.1(2) . . . . ?
C41 C36 C37 C38 0.5(3) . . . . ?
C11 C36 C37 C38 169.32(18) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C39 C40 C41 C36 -1.0(3) . . . . ?
C37 C36 C41 C40 0.4(3) . . . . ?
C11 C36 C41 C40 -168.66(19) . . . . ?
O2 C42 C43 O3 -60.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.85 1.97 2.823(2) 179.9 .
O3 H3 O4 0.85 2.05 2.880(2) 166.3 .
O3A H3AA O1 0.85 2.03 2.876(16) 175.9 .
O4 H4 O1 0.85 1.84 2.6918(18) 180.0 .

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylene glycol/hexane'
####################################################################### 
# 
# 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_CCDC_1827191
_database_code_depnum_ccdc_archive 'CCDC 1827191'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP044
_cambridge_data_id               CH_B2_0026
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, 1.4(C4 H10 O)'
_chemical_formula_sum            'C46.6 H43 N O2.4'
_chemical_formula_weight         655.45
# Crystallisation: vapour diffusion of diethylether into dichloromethane
# solution. Solvent content assumed to be diethylether

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   29.2009(5)
_cell_length_b                   29.2009(5)
_cell_length_c                   23.3366(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17233.0(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      66.77

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             6278.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.53
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45494
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         66.810
_diffrn_reflns_theta_full        66.810
_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             3410
_reflns_number_gt                2578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+8.8609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3410
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.027

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
O1 O 0.6667 0.94330(5) 0.5833 0.0468(4) Uani 1 2 d S T P . .
N1 N 0.6667 0.75265(6) 0.5833 0.0423(4) Uani 1 2 d S T P . .
C1 C 0.6667 0.89951(7) 0.5833 0.0390(4) Uani 1 2 d S T P . .
C2 C 0.63070(6) 0.85523(6) 0.61819(5) 0.0405(3) Uani 1 1 d . . . . .
C3 C 0.63178(6) 0.80869(6) 0.61814(5) 0.0442(3) Uani 1 1 d . . . . .
H3A H 0.6083 0.7805 0.6423 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6667 0.80240(7) 0.5833 0.0450(5) Uani 1 2 d S T P . .
C5 C 0.67345(6) 0.73256(6) 0.63401(5) 0.0434(3) Uani 1 1 d . . . . .
C6 C 0.67041(6) 0.68407(6) 0.63408(5) 0.0438(3) Uani 1 1 d . . . . .
H6A H 0.6709 0.6684 0.6696 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6667 0.65734(7) 0.5833 0.0416(4) Uani 1 2 d S T P . .
C8 C 0.6667 0.60681(7) 0.5833 0.0417(4) Uani 1 2 d S T P . .
C9 C 0.64619(7) 0.57222(6) 0.62981(6) 0.0485(4) Uani 1 1 d . . . . .
H9A H 0.6322 0.5812 0.6618 0.058 Uiso 1 1 calc R U . . .
C10 C 0.64628(7) 0.52491(7) 0.62928(6) 0.0568(4) Uani 1 1 d . . . . .
H10A H 0.6321 0.5015 0.6610 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6667 0.51124(8) 0.5833 0.0582(6) Uani 1 2 d S T P . .
H11A H 0.6667 0.4787 0.5833 0.070 Uiso 1 2 calc R U P . .
C12 C 0.59029(6) 0.85805(6) 0.65462(6) 0.0450(3) Uani 1 1 d . . . . .
C13 C 0.54782(8) 0.85918(8) 0.63068(7) 0.0635(5) Uani 1 1 d . . . . .
H13A H 0.5464 0.8622 0.5903 0.076 Uiso 1 1 calc R U . . .
C14 C 0.50703(8) 0.85602(9) 0.66386(8) 0.0742(6) Uani 1 1 d . . . . .
H14A H 0.4777 0.8560 0.6462 0.089 Uiso 1 1 calc R U . . .
C15 C 0.50920(8) 0.85294(8) 0.72240(9) 0.0712(5) Uani 1 1 d . . . . .
H15A H 0.4810 0.8500 0.7455 0.085 Uiso 1 1 calc R U . . .
C16 C 0.55218(10) 0.85418(10) 0.74716(8) 0.0810(6) Uani 1 1 d . . . . .
H16A H 0.5546 0.8538 0.7877 0.097 Uiso 1 1 calc R U . . .
C17 C 0.59218(8) 0.85601(9) 0.71389(7) 0.0673(5) Uani 1 1 d . . . . .
H17A H 0.6213 0.8559 0.7318 0.081 Uiso 1 1 calc R U . . .
C18 C 0.68663(6) 0.76419(6) 0.68771(6) 0.0457(4) Uani 1 1 d . . . . .
C19 C 0.72803(8) 0.81605(7) 0.69024(7) 0.0606(4) Uani 1 1 d . . . . .
H19A H 0.7479 0.8326 0.6567 0.073 Uiso 1 1 calc R U . . .
C20 C 0.74050(9) 0.84374(8) 0.74132(7) 0.0715(5) Uani 1 1 d . . . . .
H20A H 0.7694 0.8790 0.7429 0.086 Uiso 1 1 calc R U . . .
C21 C 0.71114(9) 0.82033(8) 0.78992(7) 0.0684(5) Uani 1 1 d . . . . .
H21A H 0.7188 0.8398 0.8246 0.082 Uiso 1 1 calc R U . . .
C22 C 0.67085(9) 0.76891(7) 0.78796(6) 0.0634(5) Uani 1 1 d . . . . .
H22A H 0.6510 0.7527 0.8216 0.076 Uiso 1 1 calc R U . . .
C23 C 0.65875(7) 0.74017(6) 0.73735(6) 0.0516(4) Uani 1 1 d . . . . .
H23A H 0.6315 0.7042 0.7367 0.062 Uiso 1 1 calc R U . . .


_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
O1 C1 1.279(2) . ?
N1 C5 1.3777(15) . ?
N1 C5 1.3779(15) 18_655 ?
N1 C4 1.453(3) . ?
C1 C2 1.4416(17) . ?
C1 C2 1.4418(17) 18_655 ?
C2 C3 1.375(2) . ?
C2 C12 1.490(2) . ?
C3 C4 1.3851(18) . ?
C3 H3A 0.9500 . ?
C4 C3 1.3852(18) 18_655 ?
C5 C6 1.374(2) . ?
C5 C18 1.4886(19) . ?
C6 C7 1.3923(17) . ?
C6 H6A 0.9500 . ?
C7 C6 1.3923(17) 18_655 ?
C7 C8 1.475(3) . ?
C8 C9 1.3965(18) . ?
C8 C9 1.3965(18) 18_655 ?
C9 C10 1.383(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(2) . ?
C10 H10A 0.9500 . ?
C11 C10 1.379(2) 18_655 ?
C11 H11A 0.9500 . ?
C12 C13 1.376(2) . ?
C12 C17 1.387(2) . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.388(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.383(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.369(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
C5 N1 C5 120.30(16) . 18_655 ?
C5 N1 C4 119.85(8) . . ?
C5 N1 C4 119.85(8) 18_655 . ?
O1 C1 C2 122.18(9) . . ?
O1 C1 C2 122.18(9) . 18_655 ?
C2 C1 C2 115.64(17) . 18_655 ?
C3 C2 C1 121.30(13) . . ?
C3 C2 C12 117.72(13) . . ?
C1 C2 C12 120.97(13) . . ?
C2 C3 C4 120.88(14) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C3 119.96(19) . 18_655 ?
C3 C4 N1 120.02(9) . . ?
C3 C4 N1 120.02(9) 18_655 . ?
C6 C5 N1 119.41(12) . . ?
C6 C5 C18 120.12(12) . . ?
N1 C5 C18 120.40(13) . . ?
C5 C6 C7 121.56(13) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C6 117.15(18) . 18_655 ?
C6 C7 C8 121.43(9) . . ?
C6 C7 C8 121.43(9) 18_655 . ?
C9 C8 C9 118.78(19) . 18_655 ?
C9 C8 C7 120.60(10) . . ?
C9 C8 C7 120.61(10) 18_655 . ?
C10 C9 C8 120.10(14) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.87(15) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C10 119.3(2) 18_655 . ?
C10 C11 H11A 120.4 18_655 . ?
C10 C11 H11A 120.4 . . ?
C13 C12 C17 117.50(15) . . ?
C13 C12 C2 121.20(13) . . ?
C17 C12 C2 121.16(15) . . ?
C12 C13 C14 121.82(16) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 119.64(19) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 119.42(17) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 120.76(17) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C12 120.76(18) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C23 C18 C19 119.11(14) . . ?
C23 C18 C5 119.00(14) . . ?
C19 C18 C5 121.78(13) . . ?
C20 C19 C18 120.37(16) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.15(18) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 119.76(15) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.73(16) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 119.79(16) . . ?
C18 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?

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
O1 C1 C2 C3 -179.15(10) . . . . ?
C2 C1 C2 C3 0.85(10) 18_655 . . . ?
O1 C1 C2 C12 2.12(14) . . . . ?
C2 C1 C2 C12 -177.87(14) 18_655 . . . ?
C1 C2 C3 C4 -1.72(19) . . . . ?
C12 C2 C3 C4 177.05(11) . . . . ?
C2 C3 C4 C3 0.87(10) . . . 18_655 ?
C2 C3 C4 N1 -179.14(10) . . . . ?
C5 N1 C4 C3 -55.61(10) . . . . ?
C5 N1 C4 C3 124.39(10) 18_655 . . . ?
C5 N1 C4 C3 124.38(10) . . . 18_655 ?
C5 N1 C4 C3 -55.61(10) 18_655 . . 18_655 ?
C5 N1 C5 C6 -3.66(10) 18_655 . . . ?
C4 N1 C5 C6 176.34(10) . . . . ?
C5 N1 C5 C18 173.28(16) 18_655 . . . ?
C4 N1 C5 C18 -6.72(16) . . . . ?
N1 C5 C6 C7 7.5(2) . . . . ?
C18 C5 C6 C7 -169.49(12) . . . . ?
C5 C6 C7 C6 -3.76(11) . . . 18_655 ?
C5 C6 C7 C8 176.24(11) . . . . ?
C6 C7 C8 C9 30.09(11) . . . . ?
C6 C7 C8 C9 -149.91(11) 18_655 . . . ?
C6 C7 C8 C9 -149.91(11) . . . 18_655 ?
C6 C7 C8 C9 30.10(11) 18_655 . . 18_655 ?
C9 C8 C9 C10 -0.16(12) 18_655 . . . ?
C7 C8 C9 C10 179.84(12) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C10 -0.16(12) . . . 18_655 ?
C3 C2 C12 C13 -109.19(18) . . . . ?
C1 C2 C12 C13 69.58(19) . . . . ?
C3 C2 C12 C17 66.4(2) . . . . ?
C1 C2 C12 C17 -114.83(17) . . . . ?
C17 C12 C13 C14 -2.9(3) . . . . ?
C2 C12 C13 C14 172.89(18) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 -3.0(4) . . . . ?
C15 C16 C17 C12 1.7(4) . . . . ?
C13 C12 C17 C16 1.2(3) . . . . ?
C2 C12 C17 C16 -174.54(19) . . . . ?
C6 C5 C18 C23 -50.2(2) . . . . ?
N1 C5 C18 C23 132.91(14) . . . . ?
C6 C5 C18 C19 125.99(17) . . . . ?
N1 C5 C18 C19 -50.9(2) . . . . ?
C23 C18 C19 C20 -1.4(3) . . . . ?
C5 C18 C19 C20 -177.61(17) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C22 2.5(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C19 C18 C23 C22 3.1(3) . . . . ?
C5 C18 C23 C22 179.38(15) . . . . ?
C21 C22 C23 C18 -2.0(3) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CCDC_1827188
_database_code_depnum_ccdc_archive 'CCDC 1827188'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Sarah Pike'
_cambridge_user_crsid            sp816
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SP053
_cambridge_data_id               CH_B1_0018
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O, C8 H10 O'
_chemical_formula_sum            'C49 H39 N O2'
_chemical_formula_weight         673.84
#Crystallisation: slow evaporation of 4-methylanisole solution

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.3591(3)
_cell_length_b                   18.2217(5)
_cell_length_c                   15.0443(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6057(11)
_cell_angle_gamma                90
_cell_volume                     3386.70(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      66.70

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49031
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.811
_diffrn_reflns_theta_max         66.856
_diffrn_reflns_theta_full        66.856
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5990
_reflns_number_gt                5486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.9374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_number_reflns         5990
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.045

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
O1 O 0.06598(7) 0.32384(5) 0.24134(5) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.17943(8) 0.21162(6) 0.57507(6) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.09001(9) 0.30047(7) 0.31915(7) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.17338(9) 0.33408(6) 0.37564(7) 0.0247(2) Uani 1 1 d . . . . .
C3 C 0.19737(9) 0.30592(6) 0.45954(7) 0.0253(2) Uani 1 1 d . . . . .
H3A H 0.251507 0.328934 0.495913 0.030 Uiso 1 1 calc R U . . .
C4 C 0.14401(9) 0.24497(7) 0.49131(7) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.06260(9) 0.21144(7) 0.44045(8) 0.0276(3) Uani 1 1 d . . . . .
H5A H 0.025751 0.170058 0.463259 0.033 Uiso 1 1 calc R U . . .
C6 C 0.03488(9) 0.23801(7) 0.35670(8) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.28396(9) 0.18646(7) 0.58621(8) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.31596(10) 0.15483(8) 0.66616(8) 0.0343(3) Uani 1 1 d . . . . .
H8A H 0.389787 0.141679 0.675477 0.041 Uiso 1 1 calc R U . . .
C9 C 0.24335(10) 0.14159(8) 0.73362(8) 0.0330(3) Uani 1 1 d . . . . .
C10 C 0.13794(10) 0.16693(8) 0.71868(8) 0.0337(3) Uani 1 1 d . . . . .
H10A H 0.085814 0.158675 0.762817 0.040 Uiso 1 1 calc R U . . .
C11 C 0.10695(9) 0.20354(7) 0.64199(8) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.27523(10) 0.09962(8) 0.81476(8) 0.0354(3) Uani 1 1 d . . . . .
C13 C 0.37567(12) 0.06724(10) 0.82346(10) 0.0526(4) Uani 1 1 d . . . . .
H13A H 0.427630 0.075667 0.779236 0.063 Uiso 1 1 calc R U . . .
C14 C 0.40254(13) 0.02263(10) 0.89536(11) 0.0543(4) Uani 1 1 d . . . . .
H14A H 0.472073 0.000463 0.899475 0.065 Uiso 1 1 calc R U . . .
C15 C 0.32978(13) 0.01033(8) 0.96029(9) 0.0456(4) Uani 1 1 d . . . . .
H15A H 0.347501 -0.021344 1.008700 0.055 Uiso 1 1 calc R U . . .
C16 C 0.23112(14) 0.04412(10) 0.95483(10) 0.0551(4) Uani 1 1 d . . . . .
H16A H 0.180640 0.036737 1.000457 0.066 Uiso 1 1 calc R U . . .
C17 C 0.20407(13) 0.08906(10) 0.88333(9) 0.0505(4) Uani 1 1 d . . . . .
H17A H 0.135774 0.113018 0.881218 0.061 Uiso 1 1 calc R U . . .
C18 C 0.23658(9) 0.39767(7) 0.34390(7) 0.0274(3) Uani 1 1 d . . . . .
C19 C 0.34639(10) 0.40497(8) 0.36708(9) 0.0364(3) Uani 1 1 d . . . . .
H19A H 0.381539 0.367735 0.401360 0.044 Uiso 1 1 calc R U . . .
C20 C 0.40477(13) 0.46595(9) 0.34065(11) 0.0503(4) Uani 1 1 d . . . . .
H20A H 0.479124 0.470244 0.357605 0.060 Uiso 1 1 calc R U . . .
C21 C 0.35600(15) 0.52011(9) 0.29024(11) 0.0553(4) Uani 1 1 d . . . . .
H21A H 0.396184 0.561753 0.272341 0.066 Uiso 1 1 calc R U . . .
C22 C 0.24845(15) 0.51337(9) 0.26600(11) 0.0530(4) Uani 1 1 d . . . . .
H22A H 0.214350 0.550565 0.230957 0.064 Uiso 1 1 calc R U . . .
C23 C 0.18921(12) 0.45297(8) 0.29205(9) 0.0391(3) Uani 1 1 d . . . . .
H23A H 0.115047 0.449181 0.274292 0.047 Uiso 1 1 calc R U . . .
C24 C 0.36235(10) 0.19107(7) 0.51294(8) 0.0283(3) Uani 1 1 d . . . . .
C25 C 0.46884(10) 0.21027(8) 0.53475(9) 0.0353(3) Uani 1 1 d . . . . .
H25A H 0.489925 0.218635 0.595108 0.042 Uiso 1 1 calc R U . . .
C26 C 0.54431(11) 0.21723(9) 0.46874(10) 0.0449(4) Uani 1 1 d . . . . .
H26A H 0.616477 0.231438 0.483795 0.054 Uiso 1 1 calc R U . . .
C27 C 0.51458(12) 0.20351(9) 0.38114(10) 0.0486(4) Uani 1 1 d . . . . .
H27A H 0.565569 0.209960 0.335692 0.058 Uiso 1 1 calc R U . . .
C28 C 0.41094(12) 0.18047(9) 0.35968(9) 0.0443(4) Uani 1 1 d . . . . .
H28A H 0.391713 0.168996 0.299693 0.053 Uiso 1 1 calc R U . . .
C29 C 0.33476(11) 0.17390(7) 0.42463(8) 0.0343(3) Uani 1 1 d . . . . .
H29A H 0.263591 0.157716 0.409295 0.041 Uiso 1 1 calc R U . . .
C30 C -0.05152(9) 0.19979(7) 0.30403(8) 0.0303(3) Uani 1 1 d . . . . .
C31 C -0.15041(11) 0.18304(9) 0.34096(11) 0.0491(4) Uani 1 1 d . . . . .
H31A H -0.164891 0.198461 0.399771 0.059 Uiso 1 1 calc R U . . .
C32 C -0.22819(13) 0.14384(11) 0.29220(15) 0.0666(5) Uani 1 1 d . . . . .
H32A H -0.295341 0.132503 0.318184 0.080 Uiso 1 1 calc R U . . .
C33 C -0.20911(14) 0.12122(10) 0.20668(13) 0.0617(5) Uani 1 1 d . . . . .
H33A H -0.262734 0.094559 0.173731 0.074 Uiso 1 1 calc R U . . .
C34 C -0.11209(13) 0.13754(9) 0.16965(10) 0.0497(4) Uani 1 1 d . . . . .
H34A H -0.098191 0.121897 0.110826 0.060 Uiso 1 1 calc R U . . .
C35 C -0.03405(11) 0.17674(7) 0.21748(8) 0.0351(3) Uani 1 1 d . . . . .
H35A H 0.032598 0.188080 0.190676 0.042 Uiso 1 1 calc R U . . .
C36 C -0.00327(10) 0.23579(7) 0.63333(8) 0.0312(3) Uani 1 1 d . . . . .
C37 C -0.09271(10) 0.19296(8) 0.65321(9) 0.0372(3) Uani 1 1 d . . . . .
H37A H -0.082939 0.142877 0.669022 0.045 Uiso 1 1 calc R U . . .
C38 C -0.19611(11) 0.22290(9) 0.65010(9) 0.0442(4) Uani 1 1 d . . . . .
H38A H -0.256946 0.193346 0.663204 0.053 Uiso 1 1 calc R U . . .
C39 C -0.20992(11) 0.29574(10) 0.62790(10) 0.0473(4) Uani 1 1 d . . . . .
H39A H -0.280605 0.316233 0.624868 0.057 Uiso 1 1 calc R U . . .
C40 C -0.12129(12) 0.33919(9) 0.60998(9) 0.0448(4) Uani 1 1 d . . . . .
H40A H -0.131302 0.389615 0.595949 0.054 Uiso 1 1 calc R U . . .
C41 C -0.01824(11) 0.30957(8) 0.61241(9) 0.0368(3) Uani 1 1 d . . . . .
H41A H 0.042306 0.339559 0.599806 0.044 Uiso 1 1 calc R U . . .


_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
O1 C1 1.2730(14) . ?
N1 C11 1.3741(15) . ?
N1 C7 1.3766(15) . ?
N1 C4 1.4552(14) . ?
C1 C6 1.4493(17) . ?
C1 C2 1.4526(16) . ?
C2 C3 1.3868(16) . ?
C2 C18 1.4838(16) . ?
C3 C4 1.3838(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3884(16) . ?
C5 C6 1.3838(16) . ?
C5 H5A 0.9500 . ?
C6 C30 1.4852(16) . ?
C7 C8 1.3816(17) . ?
C7 C24 1.4902(17) . ?
C8 C9 1.3944(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3943(18) . ?
C9 C12 1.4844(17) . ?
C10 C11 1.3779(17) . ?
C10 H10A 0.9500 . ?
C11 C36 1.4859(17) . ?
C12 C13 1.377(2) . ?
C12 C17 1.3876(19) . ?
C13 C14 1.386(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.365(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.3932(18) . ?
C18 C19 1.3981(18) . ?
C19 C20 1.389(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.373(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3922(18) . ?
C24 C29 1.3977(17) . ?
C25 C26 1.3872(19) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.3810(19) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.3906(18) . ?
C30 C31 1.3906(19) . ?
C31 C32 1.390(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.369(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.3854(19) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.392(2) . ?
C36 C37 1.3924(18) . ?
C37 C38 1.389(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.3828(19) . ?
C40 H40A 0.9500 . ?
C41 H41A 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
C11 N1 C7 120.26(10) . . ?
C11 N1 C4 119.51(10) . . ?
C7 N1 C4 120.20(9) . . ?
O1 C1 C6 121.40(10) . . ?
O1 C1 C2 122.71(11) . . ?
C6 C1 C2 115.89(10) . . ?
C3 C2 C1 120.43(11) . . ?
C3 C2 C18 118.74(10) . . ?
C1 C2 C18 120.81(10) . . ?
C4 C3 C2 121.30(10) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 120.52(10) . . ?
C3 C4 N1 119.97(10) . . ?
C5 C4 N1 119.29(10) . . ?
C6 C5 C4 120.32(11) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 121.50(10) . . ?
C5 C6 C30 118.54(11) . . ?
C1 C6 C30 119.94(10) . . ?
N1 C7 C8 119.32(11) . . ?
N1 C7 C24 121.23(10) . . ?
C8 C7 C24 119.43(11) . . ?
C7 C8 C9 122.10(11) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 116.29(11) . . ?
C10 C9 C12 121.89(11) . . ?
C8 C9 C12 121.75(12) . . ?
C11 C10 C9 122.13(11) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N1 C11 C10 119.59(11) . . ?
N1 C11 C36 120.55(10) . . ?
C10 C11 C36 119.84(11) . . ?
C13 C12 C17 117.28(12) . . ?
C13 C12 C9 121.10(12) . . ?
C17 C12 C9 121.58(12) . . ?
C12 C13 C14 121.39(14) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 120.44(15) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.20(13) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C17 120.57(14) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C12 121.00(15) . . ?
C16 C17 H17A 119.5 . . ?
C12 C17 H17A 119.5 . . ?
C23 C18 C19 117.43(12) . . ?
C23 C18 C2 121.89(11) . . ?
C19 C18 C2 120.67(11) . . ?
C20 C19 C18 120.87(14) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 120.62(15) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.25(14) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C21 C22 C23 120.75(15) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 121.07(14) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C25 C24 C29 118.95(11) . . ?
C25 C24 C7 118.02(10) . . ?
C29 C24 C7 122.96(11) . . ?
C26 C25 C24 120.30(12) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C27 C26 C25 120.02(13) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 119.97(13) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.56(13) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C24 120.01(13) . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
C35 C30 C31 117.98(12) . . ?
C35 C30 C6 120.87(11) . . ?
C31 C30 C6 121.10(12) . . ?
C32 C31 C30 120.28(16) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C33 C32 C31 120.84(16) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 119.33(14) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 120.38(15) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C35 C30 121.19(14) . . ?
C34 C35 H35A 119.4 . . ?
C30 C35 H35A 119.4 . . ?
C41 C36 C37 119.24(12) . . ?
C41 C36 C11 121.17(11) . . ?
C37 C36 C11 119.40(12) . . ?
C38 C37 C36 120.52(14) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C39 C38 C37 119.60(13) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 120.32(13) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C41 C40 C39 120.32(14) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C36 119.97(13) . . ?
C40 C41 H41A 120.0 . . ?
C36 C41 H41A 120.0 . . ?

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
O1 C1 C2 C3 -179.21(10) . . . . ?
C6 C1 C2 C3 0.80(16) . . . . ?
O1 C1 C2 C18 -0.98(17) . . . . ?
C6 C1 C2 C18 179.03(10) . . . . ?
C1 C2 C3 C4 0.77(17) . . . . ?
C18 C2 C3 C4 -177.49(11) . . . . ?
C2 C3 C4 C5 -1.69(18) . . . . ?
C2 C3 C4 N1 172.86(10) . . . . ?
C11 N1 C4 C3 123.84(12) . . . . ?
C7 N1 C4 C3 -58.02(16) . . . . ?
C11 N1 C4 C5 -61.54(15) . . . . ?
C7 N1 C4 C5 116.60(13) . . . . ?
C3 C4 C5 C6 0.93(18) . . . . ?
N1 C4 C5 C6 -173.66(10) . . . . ?
C4 C5 C6 C1 0.72(18) . . . . ?
C4 C5 C6 C30 179.08(11) . . . . ?
O1 C1 C6 C5 178.46(11) . . . . ?
C2 C1 C6 C5 -1.54(16) . . . . ?
O1 C1 C6 C30 0.12(17) . . . . ?
C2 C1 C6 C30 -179.88(10) . . . . ?
C11 N1 C7 C8 -1.73(18) . . . . ?
C4 N1 C7 C8 -179.86(11) . . . . ?
C11 N1 C7 C24 176.77(11) . . . . ?
C4 N1 C7 C24 -1.36(17) . . . . ?
N1 C7 C8 C9 5.7(2) . . . . ?
C24 C7 C8 C9 -172.80(12) . . . . ?
C7 C8 C9 C10 -4.5(2) . . . . ?
C7 C8 C9 C12 172.52(13) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C12 C9 C10 C11 -177.55(12) . . . . ?
C7 N1 C11 C10 -3.14(18) . . . . ?
C4 N1 C11 C10 175.00(11) . . . . ?
C7 N1 C11 C36 175.09(11) . . . . ?
C4 N1 C11 C36 -6.77(17) . . . . ?
C9 C10 C11 N1 4.3(2) . . . . ?
C9 C10 C11 C36 -173.95(12) . . . . ?
C10 C9 C12 C13 171.87(15) . . . . ?
C8 C9 C12 C13 -5.0(2) . . . . ?
C10 C9 C12 C17 -5.7(2) . . . . ?
C8 C9 C12 C17 177.39(14) . . . . ?
C17 C12 C13 C14 3.5(3) . . . . ?
C9 C12 C13 C14 -174.22(16) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C12 1.4(3) . . . . ?
C13 C12 C17 C16 -3.8(2) . . . . ?
C9 C12 C17 C16 173.89(15) . . . . ?
C3 C2 C18 C23 -143.56(12) . . . . ?
C1 C2 C18 C23 38.19(16) . . . . ?
C3 C2 C18 C19 34.93(16) . . . . ?
C1 C2 C18 C19 -143.33(12) . . . . ?
C23 C18 C19 C20 1.28(19) . . . . ?
C2 C18 C19 C20 -177.27(12) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?
C19 C18 C23 C22 -1.12(19) . . . . ?
C2 C18 C23 C22 177.41(12) . . . . ?
N1 C7 C24 C25 140.11(12) . . . . ?
C8 C7 C24 C25 -41.39(17) . . . . ?
N1 C7 C24 C29 -42.79(18) . . . . ?
C8 C7 C24 C29 135.71(13) . . . . ?
C29 C24 C25 C26 4.5(2) . . . . ?
C7 C24 C25 C26 -178.28(13) . . . . ?
C24 C25 C26 C27 -1.4(2) . . . . ?
C25 C26 C27 C28 -2.2(2) . . . . ?
C26 C27 C28 C29 2.8(2) . . . . ?
C27 C28 C29 C24 0.3(2) . . . . ?
C25 C24 C29 C28 -3.96(19) . . . . ?
C7 C24 C29 C28 178.97(12) . . . . ?
C5 C6 C30 C35 -127.66(13) . . . . ?
C1 C6 C30 C35 50.73(16) . . . . ?
C5 C6 C30 C31 49.42(18) . . . . ?
C1 C6 C30 C31 -132.19(14) . . . . ?
C35 C30 C31 C32 0.6(2) . . . . ?
C6 C30 C31 C32 -176.60(15) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C30 0.6(2) . . . . ?
C31 C30 C35 C34 -0.7(2) . . . . ?
C6 C30 C35 C34 176.43(12) . . . . ?
N1 C11 C36 C41 -52.67(17) . . . . ?
C10 C11 C36 C41 125.56(14) . . . . ?
N1 C11 C36 C37 132.37(13) . . . . ?
C10 C11 C36 C37 -49.40(17) . . . . ?
C41 C36 C37 C38 1.59(19) . . . . ?
C11 C36 C37 C38 176.65(12) . . . . ?
C36 C37 C38 C39 -0.6(2) . . . . ?
C37 C38 C39 C40 -0.9(2) . . . . ?
C38 C39 C40 C41 1.3(2) . . . . ?
C39 C40 C41 C36 -0.3(2) . . . . ?
C37 C36 C41 C40 -1.17(19) . . . . ?
C11 C36 C41 C40 -176.13(12) . . . . ?


