# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_chl_0m
_database_code_depnum_ccdc_archive 'CCDC 1556463'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 N O3'
_chemical_formula_sum            'C21 H21 N O3'
_chemical_formula_weight         335.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.5044(9)
_cell_length_b                   9.9935(17)
_cell_length_c                   32.218(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.006(3)
_cell_angle_gamma                90
_cell_volume                     1772.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5312
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      2.529
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10304
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3365
_reflns_number_total             3996
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.6255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18), C19(H19),
 C20(H20)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42582(19) 0.62186(11) 0.42789(3) 0.0412(3) Uani 1 1 d . . . . .
O2 O 0.6983(2) 0.62675(13) 0.48042(4) 0.0550(3) Uani 1 1 d . . . . .
O3 O 0.7863(2) 0.81086(14) 0.25122(4) 0.0578(4) Uani 1 1 d . . . . .
N1 N 1.0511(2) 0.32472(12) 0.41239(4) 0.0375(3) Uani 1 1 d . . . . .
C1 C 0.6317(3) 0.58026(14) 0.44724(4) 0.0338(3) Uani 1 1 d . . . . .
C2 C 0.7573(3) 0.47825(14) 0.42410(4) 0.0318(3) Uani 1 1 d . . . . .
C3 C 0.9554(3) 0.41413(14) 0.43923(4) 0.0347(3) Uani 1 1 d . . . . .
H3 H 1.0204 0.4298 0.4656 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8870(3) 0.30994(14) 0.37610(4) 0.0329(3) Uani 1 1 d . . . . .
H4 H 0.9805 0.3253 0.3509 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6973(2) 0.42779(13) 0.38065(4) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.5319 0.3916 0.3797 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7243(2) 0.53273(13) 0.34710(4) 0.0285(3) Uani 1 1 d . . . . .
C7 C 0.9231(3) 0.61783(14) 0.34630(4) 0.0336(3) Uani 1 1 d . . . . .
H7 H 1.0410 0.6116 0.3672 0.040 Uiso 1 1 calc R . . . .
C8 C 0.9511(3) 0.71218(15) 0.31509(4) 0.0367(3) Uani 1 1 d . . . . .
H8 H 1.0853 0.7687 0.3154 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7774(3) 0.72138(15) 0.28354(4) 0.0373(3) Uani 1 1 d . . . . .
C10 C 0.9798(4) 0.9044(2) 0.25170(7) 0.0665(6) Uani 1 1 d . . . . .
H10A H 0.9640 0.9626 0.2281 0.100 Uiso 1 1 calc GR . . . .
H10B H 1.1318 0.8575 0.2506 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.9748 0.9564 0.2767 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.5787(3) 0.63672(17) 0.28354(5) 0.0425(4) Uani 1 1 d . . . . .
H11 H 0.4619 0.6424 0.2624 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5535(3) 0.54370(16) 0.31494(5) 0.0377(3) Uani 1 1 d . . . . .
H12 H 0.4192 0.4872 0.3146 0.045 Uiso 1 1 calc R . . . .
C13 C 0.7727(3) 0.17200(14) 0.37338(4) 0.0361(3) Uani 1 1 d . . . . .
C14 C 0.8219(3) 0.07310(15) 0.40293(5) 0.0411(4) Uani 1 1 d . . . . .
C15 C 0.9979(3) 0.09867(17) 0.43855(6) 0.0505(4) Uani 1 1 d . . . . .
H15A H 1.0835 0.0165 0.4454 0.061 Uiso 1 1 calc R . . . .
H15B H 0.9086 0.1264 0.4628 0.061 Uiso 1 1 calc R . . . .
C16 C 1.1804(3) 0.20639(16) 0.42748(6) 0.0461(4) Uani 1 1 d . . . . .
H16A H 1.2784 0.2293 0.4518 0.055 Uiso 1 1 calc R . . . .
H16B H 1.2877 0.1735 0.4062 0.055 Uiso 1 1 calc R . . . .
C17 C 0.7070(3) -0.05114(17) 0.39838(7) 0.0555(5) Uani 1 1 d . . . . .
H17 H 0.7375 -0.1177 0.4180 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5513(4) -0.07706(19) 0.36590(7) 0.0650(6) Uani 1 1 d . . . . .
H18 H 0.4766 -0.1603 0.3636 0.078 Uiso 1 1 calc R . . . .
C19 C 0.5052(4) 0.0200(2) 0.33663(7) 0.0666(6) Uani 1 1 d . . . . .
H19 H 0.3996 0.0025 0.3144 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6163(3) 0.14400(18) 0.34021(5) 0.0513(4) Uani 1 1 d . . . . .
H20 H 0.5858 0.2092 0.3202 0.062 Uiso 1 1 calc R . . . .
C21 C 0.2836(3) 0.71651(18) 0.45078(6) 0.0529(4) Uani 1 1 d . . . . .
H21A H 0.1417 0.7405 0.4347 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.3790 0.7951 0.4564 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.2355 0.6770 0.4765 0.079 Uiso 1 1 calc GR . . . .


_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 1.3496(18) . ?
O1 C21 1.4392(18) . ?
O2 C1 1.2159(18) . ?
O3 C9 1.3740(17) . ?
O3 C10 1.417(2) . ?
N1 C3 1.3564(19) . ?
N1 C4 1.4723(19) . ?
N1 C16 1.4591(19) . ?
C1 C2 1.4460(19) . ?
C2 C3 1.349(2) . ?
C2 C5 1.5188(18) . ?
C3 H3 0.9300 . ?
C4 H4 0.9800 . ?
C4 C5 1.5824(19) . ?
C4 C13 1.517(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.5153(18) . ?
C6 C7 1.3868(19) . ?
C6 C12 1.3911(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(2) . ?
C9 C11 1.383(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(2) . ?
C13 C20 1.389(2) . ?
C14 C15 1.510(2) . ?
C14 C17 1.400(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.366(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C1 O1 C21 115.19(12) . . ?
C9 O3 C10 117.23(13) . . ?
C3 N1 C4 109.43(11) . . ?
C3 N1 C16 120.93(13) . . ?
C16 N1 C4 118.17(12) . . ?
O1 C1 C2 112.60(12) . . ?
O2 C1 O1 121.72(14) . . ?
O2 C1 C2 125.68(14) . . ?
C1 C2 C5 127.67(12) . . ?
C3 C2 C1 122.65(13) . . ?
C3 C2 C5 109.68(12) . . ?
N1 C3 H3 123.1 . . ?
C2 C3 N1 113.78(13) . . ?
C2 C3 H3 123.1 . . ?
N1 C4 H4 108.5 . . ?
N1 C4 C5 104.39(10) . . ?
N1 C4 C13 112.64(12) . . ?
C5 C4 H4 108.5 . . ?
C13 C4 H4 108.5 . . ?
C13 C4 C5 114.08(11) . . ?
C2 C5 C4 101.50(10) . . ?
C2 C5 H5 109.7 . . ?
C4 C5 H5 109.7 . . ?
C6 C5 C2 113.91(11) . . ?
C6 C5 C4 112.08(10) . . ?
C6 C5 H5 109.7 . . ?
C7 C6 C5 121.66(12) . . ?
C7 C6 C12 117.47(12) . . ?
C12 C6 C5 120.83(12) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.82(13) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.48(13) . . ?
C9 C8 H8 120.3 . . ?
O3 C9 C8 124.45(14) . . ?
O3 C9 C11 115.90(13) . . ?
C11 C9 C8 119.66(13) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 120.0 . . ?
C12 C11 C9 120.06(13) . . ?
C12 C11 H11 120.0 . . ?
C6 C12 H12 119.2 . . ?
C11 C12 C6 121.51(13) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C4 121.92(14) . . ?
C20 C13 C4 118.57(14) . . ?
C20 C13 C14 119.50(15) . . ?
C13 C14 C15 120.84(14) . . ?
C13 C14 C17 118.34(16) . . ?
C17 C14 C15 120.81(15) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.07(14) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N1 C16 C15 109.39(13) . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C14 C17 H17 119.2 . . ?
C18 C17 C14 121.66(18) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.88(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.89(18) . . ?
C20 C19 H19 120.1 . . ?
C13 C20 H20 119.6 . . ?
C19 C20 C13 120.73(18) . . ?
C19 C20 H20 119.6 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 -174.11(13) . . . . ?
O1 C1 C2 C5 6.9(2) . . . . ?
O2 C1 C2 C3 6.2(2) . . . . ?
O2 C1 C2 C5 -172.76(15) . . . . ?
O3 C9 C11 C12 -179.69(14) . . . . ?
N1 C4 C5 C2 -9.86(13) . . . . ?
N1 C4 C5 C6 112.07(12) . . . . ?
N1 C4 C13 C14 0.37(19) . . . . ?
N1 C4 C13 C20 -179.13(13) . . . . ?
C1 C2 C3 N1 -178.20(13) . . . . ?
C1 C2 C5 C4 -175.07(13) . . . . ?
C1 C2 C5 C6 64.28(18) . . . . ?
C2 C5 C6 C7 44.16(17) . . . . ?
C2 C5 C6 C12 -138.26(13) . . . . ?
C3 N1 C4 C5 11.15(14) . . . . ?
C3 N1 C4 C13 -113.14(13) . . . . ?
C3 N1 C16 C15 81.53(18) . . . . ?
C3 C2 C5 C4 5.81(14) . . . . ?
C3 C2 C5 C6 -114.84(13) . . . . ?
C4 N1 C3 C2 -8.08(17) . . . . ?
C4 N1 C16 C15 -58.01(18) . . . . ?
C4 C5 C6 C7 -70.37(16) . . . . ?
C4 C5 C6 C12 107.21(15) . . . . ?
C4 C13 C14 C15 -1.6(2) . . . . ?
C4 C13 C14 C17 179.36(14) . . . . ?
C4 C13 C20 C19 -179.24(17) . . . . ?
C5 C2 C3 N1 0.97(17) . . . . ?
C5 C4 C13 C14 -118.40(14) . . . . ?
C5 C4 C13 C20 62.11(17) . . . . ?
C5 C6 C7 C8 178.57(13) . . . . ?
C5 C6 C12 C11 -178.37(14) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C6 C12 C11 -0.7(2) . . . . ?
C7 C8 C9 O3 179.88(15) . . . . ?
C7 C8 C9 C11 0.0(2) . . . . ?
C8 C9 C11 C12 0.2(2) . . . . ?
C9 C11 C12 C6 0.2(2) . . . . ?
C10 O3 C9 C8 -3.6(2) . . . . ?
C10 O3 C9 C11 176.27(17) . . . . ?
C12 C6 C7 C8 0.9(2) . . . . ?
C13 C4 C5 C2 113.51(13) . . . . ?
C13 C4 C5 C6 -124.56(13) . . . . ?
C13 C14 C15 C16 -25.2(2) . . . . ?
C13 C14 C17 C18 0.4(3) . . . . ?
C14 C13 C20 C19 1.3(3) . . . . ?
C14 C15 C16 N1 52.34(18) . . . . ?
C14 C17 C18 C19 0.3(3) . . . . ?
C15 C14 C17 C18 -178.61(17) . . . . ?
C16 N1 C3 C2 -150.73(14) . . . . ?
C16 N1 C4 C5 154.97(13) . . . . ?
C16 N1 C4 C13 30.68(17) . . . . ?
C17 C14 C15 C16 153.81(15) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C13 -0.6(3) . . . . ?
C20 C13 C14 C15 177.86(15) . . . . ?
C20 C13 C14 C17 -1.1(2) . . . . ?
C21 O1 C1 O2 -4.6(2) . . . . ?
C21 O1 C1 C2 175.77(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_chl_0m_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1556514'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C30 H28 N2 O2), H2 O'
_chemical_formula_sum            'C120 H114 N8 O9'
_chemical_formula_weight         1812.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6403(16)
_cell_length_b                   12.825(2)
_cell_length_c                   20.041(3)
_cell_angle_alpha                83.205(2)
_cell_angle_beta                 77.161(2)
_cell_angle_gamma                89.737(2)
_cell_volume                     2398.3(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.271
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18646
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5220
_reflns_number_total             9671
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
3.a Riding coordinates:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C22(H22), C4(H4), C34(H34), C52(H52)
3.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9A,H9B), C10(H10A,H10B), C45(H45A,H45B), C39(H39A,H39B),
 C40(H40A,H40B)
3.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C3(H3), C11(H11), C28(H28), C21(H21), C14(H14), C25(H25),
 C27(H27), C18(H18), C12(H12), C13(H13), C20(H20), C19(H19), C47(H47), C54(H54),
  C51(H51), C41(H41), C44(H44), C33(H33), C58(H58), C55(H55), C42(H42),
 C50(H50), C43(H43), C57(H57), C49(H49), C48(H48)
3.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C59(H59A,H59B,
 H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.4760(2) 0.61668(15) 0.87074(10) 0.0626(6) Uani 1 1 d . . . . .
O2 O -0.5850(3) 0.76952(16) 0.85710(11) 0.0773(7) Uani 1 1 d . . . . .
N2 N -0.4165(2) 0.48245(14) 0.61174(10) 0.0357(5) Uani 1 1 d . . . . .
N1 N -0.7264(2) 0.62704(16) 0.70251(11) 0.0437(5) Uani 1 1 d . . . . .
C6 C -0.3379(3) 0.52285(18) 0.54771(13) 0.0366(6) Uani 1 1 d . . . . .
C5 C -0.5285(3) 0.54984(18) 0.63045(12) 0.0340(6) Uani 1 1 d . . . . .
C7 C -0.4031(3) 0.61650(18) 0.52604(12) 0.0372(6) Uani 1 1 d . . . . .
C8 C -0.5234(3) 0.63099(18) 0.57944(13) 0.0375(6) Uani 1 1 d . . . . .
C16 C -0.2840(3) 0.36558(18) 0.68445(12) 0.0354(6) Uani 1 1 d . . . . .
C23 C -0.6225(3) 0.44102(18) 0.81761(12) 0.0372(6) Uani 1 1 d . . . . .
C22 C -0.5662(3) 0.53088(18) 0.76236(12) 0.0379(6) Uani 1 1 d . . . . .
H22 H -0.4628 0.5256 0.7476 0.045 Uiso 1 1 calc R . . . .
C15 C -0.4007(3) 0.37757(18) 0.64467(13) 0.0397(6) Uani 1 1 d . . . . .
H15A H -0.3824 0.3303 0.6095 0.048 Uiso 1 1 calc R . . . .
H15B H -0.4903 0.3554 0.6760 0.048 Uiso 1 1 calc R . . . .
C4 C -0.6336(3) 0.53405(18) 0.69779(12) 0.0370(6) Uani 1 1 d . . . . .
H4 H -0.6911 0.4701 0.7008 0.044 Uiso 1 1 calc R . . . .
C17 C -0.1935(3) 0.4465(2) 0.68761(13) 0.0430(6) Uani 1 1 d . . . . .
H17 H -0.2001 0.5113 0.6625 0.052 Uiso 1 1 calc R . . . .
C2 C -0.6011(3) 0.63888(19) 0.78458(13) 0.0405(6) Uani 1 1 d . . . . .
C24 C -0.7672(3) 0.4199(2) 0.84144(13) 0.0473(7) Uani 1 1 d . . . . .
H24 H -0.8319 0.4613 0.8227 0.057 Uiso 1 1 calc R . . . .
C3 C -0.6897(3) 0.6854(2) 0.74856(14) 0.0461(7) Uani 1 1 d . . . . .
H3 H -0.7238 0.7524 0.7545 0.055 Uiso 1 1 calc R . . . .
C11 C -0.3399(3) 0.6719(2) 0.46167(14) 0.0517(8) Uani 1 1 d . . . . .
H11 H -0.3809 0.7325 0.4451 0.062 Uiso 1 1 calc R . . . .
C28 C -0.5303(3) 0.3775(2) 0.84734(13) 0.0476(7) Uani 1 1 d . . . . .
H28 H -0.4326 0.3901 0.8331 0.057 Uiso 1 1 calc R . . . .
C21 C -0.2698(3) 0.2689(2) 0.72120(14) 0.0497(7) Uani 1 1 d . . . . .
H21 H -0.3291 0.2128 0.7194 0.060 Uiso 1 1 calc R . . . .
C14 C -0.2140(3) 0.4865(2) 0.50876(14) 0.0492(7) Uani 1 1 d . . . . .
H14 H -0.1732 0.4249 0.5239 0.059 Uiso 1 1 calc R . . . .
C1 C -0.5566(3) 0.6839(2) 0.83973(14) 0.0502(7) Uani 1 1 d . . . . .
C26 C -0.7253(4) 0.2741(2) 0.92094(14) 0.0557(8) Uani 1 1 d . . . . .
C25 C -0.8162(3) 0.3384(2) 0.89246(14) 0.0559(8) Uani 1 1 d . . . . .
H25 H -0.9138 0.3268 0.9080 0.067 Uiso 1 1 calc R . . . .
C9 C -0.6305(3) 0.7163(2) 0.58511(14) 0.0519(7) Uani 1 1 d . . . . .
H9A H -0.6555 0.7349 0.5410 0.062 Uiso 1 1 calc R . . . .
H9B H -0.5904 0.7783 0.5978 0.062 Uiso 1 1 calc R . . . .
C10 C -0.7624(3) 0.6781(2) 0.63941(14) 0.0539(8) Uani 1 1 d . . . . .
H10A H -0.8227 0.7372 0.6503 0.065 Uiso 1 1 calc R . . . .
H10B H -0.8155 0.6287 0.6210 0.065 Uiso 1 1 calc R . . . .
C27 C -0.5819(4) 0.2956(2) 0.89793(15) 0.0585(8) Uani 1 1 d . . . . .
H27 H -0.5179 0.2539 0.9169 0.070 Uiso 1 1 calc R . . . .
C18 C -0.0926(3) 0.4336(2) 0.72745(15) 0.0544(8) Uani 1 1 d . . . . .
H18 H -0.0329 0.4895 0.7293 0.065 Uiso 1 1 calc R . . . .
C12 C -0.2164(3) 0.6353(2) 0.42334(15) 0.0598(8) Uani 1 1 d . . . . .
H12 H -0.1742 0.6719 0.3808 0.072 Uiso 1 1 calc R . . . .
C13 C -0.1535(3) 0.5442(2) 0.44715(15) 0.0591(8) Uani 1 1 d . . . . .
H13 H -0.0690 0.5223 0.4207 0.071 Uiso 1 1 calc R . . . .
C20 C -0.1685(3) 0.2549(2) 0.76050(15) 0.0620(9) Uani 1 1 d . . . . .
H20 H -0.1593 0.1895 0.7844 0.074 Uiso 1 1 calc R . . . .
C19 C -0.0814(3) 0.3373(3) 0.76428(16) 0.0644(9) Uani 1 1 d . . . . .
H19 H -0.0149 0.3283 0.7917 0.077 Uiso 1 1 calc R . . . .
C29 C -0.7788(4) 0.1819(3) 0.97464(17) 0.0883(12) Uani 1 1 d . . . . .
H29A H -0.8704 0.1972 1.0016 0.133 Uiso 1 1 calc GR . . . .
H29B H -0.7132 0.1690 1.0042 0.133 Uiso 1 1 calc GR . . . .
H29C H -0.7868 0.1207 0.9523 0.133 Uiso 1 1 calc GR . . . .
C30 C -0.4315(4) 0.6500(3) 0.92946(17) 0.0891(12) Uani 1 1 d . . . . .
H30A H -0.3767 0.7143 0.9154 0.134 Uiso 1 1 calc GR . . . .
H30B H -0.3745 0.5968 0.9472 0.134 Uiso 1 1 calc GR . . . .
H30C H -0.5139 0.6610 0.9646 0.134 Uiso 1 1 calc GR . . . .
O3 O -0.0264(2) 0.26822(15) 0.13064(10) 0.0624(6) Uani 1 1 d . . . . .
O4 O 0.0897(3) 0.40942(17) 0.14742(12) 0.0816(7) Uani 1 1 d . . . . .
N4 N -0.0818(2) 0.02592(14) 0.38562(10) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.2307(2) 0.20137(16) 0.29671(11) 0.0473(6) Uani 1 1 d . . . . .
C35 C 0.0313(3) 0.09865(18) 0.36748(13) 0.0368(6) Uani 1 1 d . . . . .
C46 C -0.2155(2) -0.06206(17) 0.31274(12) 0.0352(6) Uani 1 1 d . . . . .
C36 C -0.1602(3) 0.04224(19) 0.44968(13) 0.0382(6) Uani 1 1 d . . . . .
C37 C -0.0953(3) 0.12585(19) 0.47238(13) 0.0386(6) Uani 1 1 d . . . . .
C38 C 0.0262(3) 0.16005(18) 0.41887(13) 0.0396(6) Uani 1 1 d . . . . .
C53 C 0.1275(3) 0.06441(19) 0.17853(13) 0.0407(6) Uani 1 1 d . . . . .
C34 C 0.1371(3) 0.10883(19) 0.29995(13) 0.0401(6) Uani 1 1 d . . . . .
H34 H 0.1941 0.0455 0.2964 0.048 Uiso 1 1 calc R . . . .
C47 C -0.3048(3) 0.02103(19) 0.30993(13) 0.0446(7) Uani 1 1 d . . . . .
H47 H -0.2968 0.0770 0.3345 0.053 Uiso 1 1 calc R . . . .
C45 C -0.0967(3) -0.06619(18) 0.35148(14) 0.0413(6) Uani 1 1 d . . . . .
H45A H -0.1130 -0.1273 0.3859 0.050 Uiso 1 1 calc R . . . .
H45B H -0.0076 -0.0757 0.3193 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1057(3) 0.2479(2) 0.21467(13) 0.0446(7) Uani 1 1 d . . . . .
C52 C 0.0702(3) 0.13119(19) 0.23519(12) 0.0401(6) Uani 1 1 d . . . . .
H52 H -0.0333 0.1210 0.2496 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2728(3) 0.0523(2) 0.15456(14) 0.0486(7) Uani 1 1 d . . . . .
H54 H 0.3368 0.0865 0.1736 0.058 Uiso 1 1 calc R . . . .
C51 C -0.2317(3) -0.1456(2) 0.27710(14) 0.0483(7) Uani 1 1 d . . . . .
H51 H -0.1727 -0.2030 0.2790 0.058 Uiso 1 1 calc R . . . .
C41 C -0.1565(3) 0.1564(2) 0.53671(14) 0.0514(7) Uani 1 1 d . . . . .
H41 H -0.1143 0.2096 0.5537 0.062 Uiso 1 1 calc R . . . .
C44 C -0.2843(3) -0.0081(2) 0.48831(14) 0.0497(7) Uani 1 1 d . . . . .
H44 H -0.3256 -0.0632 0.4728 0.060 Uiso 1 1 calc R . . . .
C33 C 0.1948(3) 0.2786(2) 0.25111(14) 0.0490(7) Uani 1 1 d . . . . .
H33 H 0.2297 0.3472 0.2458 0.059 Uiso 1 1 calc R . . . .
C58 C 0.0365(3) 0.0124(2) 0.14886(15) 0.0529(7) Uani 1 1 d . . . . .
H58 H -0.0612 0.0188 0.1639 0.064 Uiso 1 1 calc R . . . .
C31 C 0.0581(3) 0.3166(2) 0.16197(14) 0.0516(7) Uani 1 1 d . . . . .
C55 C 0.3237(3) -0.0097(2) 0.10303(15) 0.0571(8) Uani 1 1 d . . . . .
H55 H 0.4214 -0.0169 0.0883 0.069 Uiso 1 1 calc R . . . .
C56 C 0.2326(4) -0.0612(2) 0.07285(15) 0.0609(8) Uani 1 1 d . . . . .
C42 C -0.2803(4) 0.1070(2) 0.57480(15) 0.0619(9) Uani 1 1 d . . . . .
H42 H -0.3220 0.1276 0.6175 0.074 Uiso 1 1 calc R . . . .
C50 C -0.3342(3) -0.1447(2) 0.23892(15) 0.0613(8) Uani 1 1 d . . . . .
H50 H -0.3445 -0.2017 0.2155 0.074 Uiso 1 1 calc R . . . .
C43 C -0.3439(3) 0.0267(2) 0.55050(15) 0.0592(8) Uani 1 1 d . . . . .
H43 H -0.4287 -0.0042 0.5768 0.071 Uiso 1 1 calc R . . . .
C39 C 0.1334(3) 0.2450(2) 0.41503(15) 0.0545(8) Uani 1 1 d . . . . .
H39A H 0.1575 0.2452 0.4595 0.065 Uiso 1 1 calc R . . . .
H39B H 0.0945 0.3127 0.4029 0.065 Uiso 1 1 calc R . . . .
C57 C 0.0880(4) -0.0489(2) 0.09731(16) 0.0640(9) Uani 1 1 d . . . . .
H57 H 0.0240 -0.0832 0.0783 0.077 Uiso 1 1 calc R . . . .
C49 C -0.4212(3) -0.0603(3) 0.23518(16) 0.0639(9) Uani 1 1 d . . . . .
H49 H -0.4893 -0.0591 0.2087 0.077 Uiso 1 1 calc R . . . .
C48 C -0.4067(3) 0.0227(2) 0.27097(16) 0.0569(8) Uani 1 1 d . . . . .
H48 H -0.4656 0.0800 0.2690 0.068 Uiso 1 1 calc R . . . .
C40 C 0.2668(3) 0.2261(2) 0.36041(15) 0.0577(8) Uani 1 1 d . . . . .
H40A H 0.3281 0.2883 0.3504 0.069 Uiso 1 1 calc R . . . .
H40B H 0.3187 0.1684 0.3783 0.069 Uiso 1 1 calc R . . . .
C60 C -0.0774(4) 0.3308(3) 0.07700(17) 0.0919(12) Uani 1 1 d . . . . .
H60A H -0.1312 0.3879 0.0958 0.138 Uiso 1 1 calc GR . . . .
H60B H -0.1370 0.2881 0.0582 0.138 Uiso 1 1 calc GR . . . .
H60C H 0.0020 0.3582 0.0413 0.138 Uiso 1 1 calc GR . . . .
C59 C 0.2864(5) -0.1279(3) 0.01523(19) 0.1007(13) Uani 1 1 d . . . . .
H59A H 0.2701 -0.2008 0.0327 0.151 Uiso 1 1 calc GR . . . .
H59B H 0.3865 -0.1145 -0.0025 0.151 Uiso 1 1 calc GR . . . .
H59C H 0.2367 -0.1106 -0.0210 0.151 Uiso 1 1 calc GR . . . .
O5 O 0.2062(11) 0.5910(7) 0.0586(6) 0.264(6) Uani 0.5 1 d . . P . .
H5A H 0.1867 0.5699 0.1050 0.396 Uiso 0.5 1 d R . P . .
H5B H 0.1825 0.5242 0.0538 0.396 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.348(3) . ?
O1 C30 1.448(3) . ?
O2 C1 1.203(3) . ?
N2 C6 1.380(3) . ?
N2 C5 1.393(3) . ?
N2 C15 1.450(3) . ?
N1 C4 1.487(3) . ?
N1 C3 1.359(3) . ?
N1 C10 1.464(3) . ?
C6 C7 1.420(3) . ?
C6 C14 1.385(3) . ?
C5 C8 1.363(3) . ?
C5 C4 1.490(3) . ?
C7 C8 1.420(3) . ?
C7 C11 1.406(3) . ?
C8 C9 1.497(3) . ?
C16 C15 1.514(3) . ?
C16 C17 1.375(3) . ?
C16 C21 1.388(3) . ?
C23 C22 1.512(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.387(3) . ?
C22 H22 0.9800 . ?
C22 C4 1.568(3) . ?
C22 C2 1.518(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 H4 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C2 C3 1.332(3) . ?
C2 C1 1.450(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(3) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(4) . ?
C26 C25 1.371(4) . ?
C26 C27 1.375(4) . ?
C26 C29 1.510(4) . ?
C25 H25 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.372(4) . ?
C19 H19 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O3 C31 1.329(3) . ?
O3 C60 1.439(3) . ?
O4 C31 1.216(3) . ?
N4 C35 1.394(3) . ?
N4 C36 1.376(3) . ?
N4 C45 1.456(3) . ?
N3 C34 1.481(3) . ?
N3 C33 1.363(3) . ?
N3 C40 1.465(3) . ?
C35 C38 1.361(3) . ?
C35 C34 1.495(3) . ?
C46 C47 1.371(3) . ?
C46 C45 1.517(3) . ?
C46 C51 1.384(3) . ?
C36 C37 1.413(3) . ?
C36 C44 1.387(3) . ?
C37 C38 1.432(3) . ?
C37 C41 1.394(4) . ?
C38 C39 1.488(3) . ?
C53 C52 1.508(4) . ?
C53 C54 1.391(4) . ?
C53 C58 1.378(3) . ?
C34 H34 0.9800 . ?
C34 C52 1.570(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C32 C52 1.524(3) . ?
C32 C33 1.332(3) . ?
C32 C31 1.447(4) . ?
C52 H52 0.9800 . ?
C54 H54 0.9300 . ?
C54 C55 1.380(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.377(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.376(4) . ?
C33 H33 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.376(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(4) . ?
C56 C57 1.385(4) . ?
C56 C59 1.516(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.372(4) . ?
C43 H43 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.531(4) . ?
C57 H57 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.376(4) . ?
C48 H48 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O5 H5A 0.9136 . ?
O5 H5B 0.9093 . ?

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
C1 O1 C30 116.5(2) . . ?
C6 N2 C5 107.81(18) . . ?
C6 N2 C15 124.1(2) . . ?
C5 N2 C15 126.8(2) . . ?
C3 N1 C4 108.0(2) . . ?
C3 N1 C10 120.5(2) . . ?
C10 N1 C4 118.5(2) . . ?
N2 C6 C7 107.9(2) . . ?
N2 C6 C14 129.6(2) . . ?
C14 C6 C7 122.5(2) . . ?
N2 C5 C4 123.4(2) . . ?
C8 C5 N2 110.0(2) . . ?
C8 C5 C4 126.6(2) . . ?
C6 C7 C8 106.9(2) . . ?
C11 C7 C6 117.8(3) . . ?
C11 C7 C8 135.3(2) . . ?
C5 C8 C7 107.4(2) . . ?
C5 C8 C9 122.1(2) . . ?
C7 C8 C9 130.5(2) . . ?
C17 C16 C15 123.4(2) . . ?
C17 C16 C21 118.1(2) . . ?
C21 C16 C15 118.5(2) . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 C28 117.4(2) . . ?
C28 C23 C22 120.8(2) . . ?
C23 C22 H22 109.1 . . ?
C23 C22 C4 113.52(19) . . ?
C23 C22 C2 114.1(2) . . ?
C4 C22 H22 109.1 . . ?
C2 C22 H22 109.1 . . ?
C2 C22 C4 101.71(18) . . ?
N2 C15 C16 115.68(19) . . ?
N2 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
N1 C4 C5 108.07(19) . . ?
N1 C4 C22 104.02(19) . . ?
N1 C4 H4 110.1 . . ?
C5 C4 C22 114.32(19) . . ?
C5 C4 H4 110.1 . . ?
C22 C4 H4 110.1 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(2) . . ?
C18 C17 H17 119.2 . . ?
C3 C2 C22 109.3(2) . . ?
C3 C2 C1 123.7(3) . . ?
C1 C2 C22 126.9(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
N1 C3 H3 122.7 . . ?
C2 C3 N1 114.7(2) . . ?
C2 C3 H3 122.7 . . ?
C7 C11 H11 120.4 . . ?
C12 C11 C7 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C6 C14 H14 121.0 . . ?
C13 C14 C6 117.9(3) . . ?
C13 C14 H14 121.0 . . ?
O1 C1 C2 111.1(2) . . ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 126.4(3) . . ?
C25 C26 C27 117.3(3) . . ?
C25 C26 C29 121.9(3) . . ?
C27 C26 C29 120.7(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.2(2) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C10 C9 111.9(2) . . ?
N1 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O3 C60 116.7(2) . . ?
C35 N4 C45 126.1(2) . . ?
C36 N4 C35 108.0(2) . . ?
C36 N4 C45 124.5(2) . . ?
C33 N3 C34 107.6(2) . . ?
C33 N3 C40 120.9(2) . . ?
C40 N3 C34 118.6(2) . . ?
N4 C35 C34 124.0(2) . . ?
C38 C35 N4 109.8(2) . . ?
C38 C35 C34 126.1(2) . . ?
C47 C46 C45 123.4(2) . . ?
C47 C46 C51 118.6(2) . . ?
C51 C46 C45 118.0(2) . . ?
N4 C36 C37 108.2(2) . . ?
N4 C36 C44 129.5(2) . . ?
C44 C36 C37 122.2(3) . . ?
C36 C37 C38 106.7(2) . . ?
C41 C37 C36 118.5(3) . . ?
C41 C37 C38 134.8(3) . . ?
C35 C38 C37 107.3(2) . . ?
C35 C38 C39 122.7(2) . . ?
C37 C38 C39 130.0(2) . . ?
C54 C53 C52 121.7(2) . . ?
C58 C53 C52 120.7(2) . . ?
C58 C53 C54 117.5(3) . . ?
N3 C34 C35 108.2(2) . . ?
N3 C34 H34 109.7 . . ?
N3 C34 C52 104.84(19) . . ?
C35 C34 H34 109.7 . . ?
C35 C34 C52 114.5(2) . . ?
C52 C34 H34 109.7 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(2) . . ?
C48 C47 H47 119.6 . . ?
N4 C45 C46 115.26(19) . . ?
N4 C45 H45A 108.5 . . ?
N4 C45 H45B 108.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C33 C32 C52 109.5(2) . . ?
C33 C32 C31 123.5(3) . . ?
C31 C32 C52 126.9(2) . . ?
C53 C52 C34 114.2(2) . . ?
C53 C52 C32 113.6(2) . . ?
C53 C52 H52 109.3 . . ?
C34 C52 H52 109.3 . . ?
C32 C52 C34 100.94(19) . . ?
C32 C52 H52 109.3 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(3) . . ?
C55 C54 H54 119.5 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C37 C41 H41 120.4 . . ?
C42 C41 C37 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C36 C44 H44 121.3 . . ?
C43 C44 C36 117.5(3) . . ?
C43 C44 H44 121.3 . . ?
N3 C33 H33 122.6 . . ?
C32 C33 N3 114.7(2) . . ?
C32 C33 H33 122.6 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
O3 C31 C32 113.2(3) . . ?
O4 C31 O3 122.4(3) . . ?
O4 C31 C32 124.4(3) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 117.0(3) . . ?
C55 C56 C59 122.2(3) . . ?
C57 C56 C59 120.8(3) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C38 C39 C40 109.0(2) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C58 C57 C56 121.9(3) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.3(3) . . ?
C48 C49 H49 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
N3 C40 C39 111.5(2) . . ?
N3 C40 H40A 109.3 . . ?
N3 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H5A O5 H5B 86.5 . . ?

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
N2 C6 C7 C8 0.2(3) . . . . ?
N2 C6 C7 C11 179.6(2) . . . . ?
N2 C6 C14 C13 -177.5(2) . . . . ?
N2 C5 C8 C7 -0.7(3) . . . . ?
N2 C5 C8 C9 -179.9(2) . . . . ?
N2 C5 C4 N1 173.8(2) . . . . ?
N2 C5 C4 C22 58.5(3) . . . . ?
C6 N2 C5 C8 0.8(3) . . . . ?
C6 N2 C5 C4 -177.7(2) . . . . ?
C6 N2 C15 C16 84.7(3) . . . . ?
C6 C7 C8 C5 0.3(3) . . . . ?
C6 C7 C8 C9 179.5(2) . . . . ?
C6 C7 C11 C12 -1.7(4) . . . . ?
C6 C14 C13 C12 -1.7(4) . . . . ?
C5 N2 C6 C7 -0.6(2) . . . . ?
C5 N2 C6 C14 177.3(2) . . . . ?
C5 N2 C15 C16 -109.9(3) . . . . ?
C5 C8 C9 C10 -19.6(3) . . . . ?
C7 C6 C14 C13 0.1(4) . . . . ?
C7 C8 C9 C10 161.3(2) . . . . ?
C7 C11 C12 C13 0.2(4) . . . . ?
C8 C5 C4 N1 -4.5(3) . . . . ?
C8 C5 C4 C22 -119.7(3) . . . . ?
C8 C7 C11 C12 177.5(3) . . . . ?
C8 C9 C10 N1 46.6(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C16 C21 C20 C19 0.8(4) . . . . ?
C23 C22 C4 N1 109.1(2) . . . . ?
C23 C22 C4 C5 -133.3(2) . . . . ?
C23 C22 C2 C3 -113.6(2) . . . . ?
C23 C22 C2 C1 61.8(3) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C23 C28 C27 C26 -0.3(4) . . . . ?
C22 C23 C24 C25 -179.1(2) . . . . ?
C22 C23 C28 C27 179.8(2) . . . . ?
C22 C2 C3 N1 0.2(3) . . . . ?
C22 C2 C1 O1 0.4(4) . . . . ?
C22 C2 C1 O2 -179.8(3) . . . . ?
C15 N2 C6 C7 167.2(2) . . . . ?
C15 N2 C6 C14 -14.9(4) . . . . ?
C15 N2 C5 C8 -166.6(2) . . . . ?
C15 N2 C5 C4 14.9(3) . . . . ?
C15 C16 C17 C18 176.7(2) . . . . ?
C15 C16 C21 C20 -177.5(3) . . . . ?
C4 N1 C3 C2 -10.1(3) . . . . ?
C4 N1 C10 C9 -58.7(3) . . . . ?
C4 C5 C8 C7 177.8(2) . . . . ?
C4 C5 C8 C9 -1.5(4) . . . . ?
C4 C22 C2 C3 9.0(3) . . . . ?
C4 C22 C2 C1 -175.5(2) . . . . ?
C17 C16 C15 N2 -2.6(4) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C2 C22 C4 N1 -14.0(2) . . . . ?
C2 C22 C4 C5 103.6(2) . . . . ?
C24 C23 C22 C4 -49.1(3) . . . . ?
C24 C23 C22 C2 66.9(3) . . . . ?
C24 C23 C28 C27 1.0(4) . . . . ?
C3 N1 C4 C5 -106.9(2) . . . . ?
C3 N1 C4 C22 14.9(3) . . . . ?
C3 N1 C10 C9 78.1(3) . . . . ?
C3 C2 C1 O1 175.2(2) . . . . ?
C3 C2 C1 O2 -5.0(5) . . . . ?
C11 C7 C8 C5 -179.0(3) . . . . ?
C11 C7 C8 C9 0.1(5) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C28 C23 C22 C4 132.1(2) . . . . ?
C28 C23 C22 C2 -112.0(3) . . . . ?
C28 C23 C24 C25 -0.3(4) . . . . ?
C21 C16 C15 N2 175.5(2) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C21 C20 C19 C18 -1.6(5) . . . . ?
C14 C6 C7 C8 -177.8(2) . . . . ?
C14 C6 C7 C11 1.6(4) . . . . ?
C1 C2 C3 N1 -175.4(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C10 N1 C4 C5 34.7(3) . . . . ?
C10 N1 C4 C22 156.6(2) . . . . ?
C10 N1 C3 C2 -150.8(2) . . . . ?
C27 C26 C25 C24 1.8(4) . . . . ?
C29 C26 C25 C24 -177.3(3) . . . . ?
C29 C26 C27 C28 178.0(3) . . . . ?
C30 O1 C1 O2 3.6(4) . . . . ?
C30 O1 C1 C2 -176.5(2) . . . . ?
N4 C35 C38 C37 -0.1(3) . . . . ?
N4 C35 C38 C39 179.6(2) . . . . ?
N4 C35 C34 N3 173.9(2) . . . . ?
N4 C35 C34 C52 57.4(3) . . . . ?
N4 C36 C37 C38 0.3(3) . . . . ?
N4 C36 C37 C41 -179.8(2) . . . . ?
N4 C36 C44 C43 -177.7(2) . . . . ?
N3 C34 C52 C53 107.7(2) . . . . ?
N3 C34 C52 C32 -14.6(2) . . . . ?
C35 N4 C36 C37 -0.4(3) . . . . ?
C35 N4 C36 C44 177.9(2) . . . . ?
C35 N4 C45 C46 -111.8(3) . . . . ?
C35 C38 C39 C40 -19.0(3) . . . . ?
C35 C34 C52 C53 -133.9(2) . . . . ?
C35 C34 C52 C32 103.8(2) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
C46 C51 C50 C49 0.6(4) . . . . ?
C36 N4 C35 C38 0.3(3) . . . . ?
C36 N4 C35 C34 -177.3(2) . . . . ?
C36 N4 C45 C46 83.5(3) . . . . ?
C36 C37 C38 C35 -0.1(3) . . . . ?
C36 C37 C38 C39 -179.8(2) . . . . ?
C36 C37 C41 C42 -2.2(4) . . . . ?
C36 C44 C43 C42 -1.9(4) . . . . ?
C37 C36 C44 C43 0.3(4) . . . . ?
C37 C38 C39 C40 160.8(2) . . . . ?
C37 C41 C42 C43 0.7(4) . . . . ?
C38 C35 C34 N3 -3.3(3) . . . . ?
C38 C35 C34 C52 -119.8(3) . . . . ?
C38 C37 C41 C42 177.7(3) . . . . ?
C38 C39 C40 N3 46.6(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C53 C58 C57 C56 -0.1(4) . . . . ?
C34 N3 C33 C32 -9.8(3) . . . . ?
C34 N3 C40 C39 -58.9(3) . . . . ?
C34 C35 C38 C37 177.4(2) . . . . ?
C34 C35 C38 C39 -2.8(4) . . . . ?
C47 C46 C45 N4 -0.7(4) . . . . ?
C47 C46 C51 C50 0.8(4) . . . . ?
C45 N4 C35 C38 -166.5(2) . . . . ?
C45 N4 C35 C34 16.0(4) . . . . ?
C45 N4 C36 C37 166.7(2) . . . . ?
C45 N4 C36 C44 -15.1(4) . . . . ?
C45 C46 C47 C48 176.8(2) . . . . ?
C45 C46 C51 C50 -177.6(2) . . . . ?
C52 C53 C54 C55 179.5(2) . . . . ?
C52 C53 C58 C57 -179.8(2) . . . . ?
C52 C32 C33 N3 -0.5(3) . . . . ?
C52 C32 C31 O3 0.8(4) . . . . ?
C52 C32 C31 O4 -179.9(3) . . . . ?
C54 C53 C52 C34 -48.5(3) . . . . ?
C54 C53 C52 C32 66.5(3) . . . . ?
C54 C53 C58 C57 -0.2(4) . . . . ?
C54 C55 C56 C57 -0.9(4) . . . . ?
C54 C55 C56 C59 178.8(3) . . . . ?
C51 C46 C47 C48 -1.6(4) . . . . ?
C51 C46 C45 N4 177.7(2) . . . . ?
C51 C50 C49 C48 -1.2(5) . . . . ?
C41 C37 C38 C35 -180.0(3) . . . . ?
C41 C37 C38 C39 0.2(5) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C44 C36 C37 C38 -178.1(2) . . . . ?
C44 C36 C37 C41 1.8(4) . . . . ?
C33 N3 C34 C35 -107.3(2) . . . . ?
C33 N3 C34 C52 15.2(3) . . . . ?
C33 N3 C40 C39 77.8(3) . . . . ?
C33 C32 C52 C53 -113.1(3) . . . . ?
C33 C32 C52 C34 9.6(3) . . . . ?
C33 C32 C31 O3 177.7(3) . . . . ?
C33 C32 C31 O4 -2.9(5) . . . . ?
C58 C53 C52 C34 131.0(2) . . . . ?
C58 C53 C52 C32 -113.9(3) . . . . ?
C58 C53 C54 C55 -0.1(4) . . . . ?
C31 C32 C52 C53 64.2(3) . . . . ?
C31 C32 C52 C34 -173.1(3) . . . . ?
C31 C32 C33 N3 -177.9(2) . . . . ?
C55 C56 C57 C58 0.6(4) . . . . ?
C50 C49 C48 C47 0.4(5) . . . . ?
C40 N3 C34 C35 34.6(3) . . . . ?
C40 N3 C34 C52 157.1(2) . . . . ?
C40 N3 C33 C32 -150.6(3) . . . . ?
C60 O3 C31 O4 1.2(4) . . . . ?
C60 O3 C31 C32 -179.4(2) . . . . ?
C59 C56 C57 C58 -179.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
