# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rh216_0m
_database_code_depnum_ccdc_archive 'CCDC 1950567'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'cis,trans-indigo dimer'
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C32 H18 N4 O4)'
_chemical_formula_sum            'C128 H72 N16 O16'
_chemical_formula_weight         2090.01
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.8835(3)
_cell_length_b                   7.9818(2)
_cell_length_c                   18.7804(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.4500(10)
_cell_angle_gamma                90
_cell_volume                     2355.11(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.248
_cell_measurement_theta_min      2.777
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0653 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.9202. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28111
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4560
_reflns_number_total             5833
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.383
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.048
_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)+(0.0725P)²+0.4892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C12'(H12'), C15'(H15'), C13'(H13'), C14'(H14'),
 C13(H13), C7'(H7'), C7(H7), C6'(H6'), C4'(H4'), C4(H4), C5'(H5'), C6(H6),
 C5(H5)
;
_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
O2' O 0.55427(7) 0.83310(13) 0.79235(5) 0.0202(2) Uani 1 1 d . . . . .
O2 O 0.49882(7) 0.48139(13) 0.61276(5) 0.0218(2) Uani 1 1 d . . . . .
O1' O 0.16761(7) 0.70505(14) 0.82387(6) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.11742(7) 0.59655(16) 0.67807(7) 0.0344(3) Uani 1 1 d . . . . .
N1' N 0.38215(8) 0.68329(15) 0.79769(6) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.41442(8) 0.86040(15) 0.67093(7) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.33308(8) 0.60591(15) 0.65262(6) 0.0177(3) Uani 1 1 d . . . . .
N2' N 0.45507(8) 0.43866(15) 0.76305(7) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.47932(9) 0.91443(17) 0.63440(7) 0.0155(3) Uani 1 1 d . . . . .
C10' C 0.53745(9) 0.68635(18) 0.78189(7) 0.0159(3) Uani 1 1 d . . . . .
C11 C 0.52131(9) 0.78104(18) 0.60653(7) 0.0168(3) Uani 1 1 d . . . . .
C16' C 0.54016(9) 0.39698(18) 0.77684(7) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.48468(9) 0.62557(18) 0.62784(7) 0.0163(3) Uani 1 1 d . . . . .
C11' C 0.59205(9) 0.53935(18) 0.78833(7) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.27214(9) 0.62724(17) 0.69860(8) 0.0183(3) Uani 1 1 d . . . . .
C15 C 0.50191(9) 1.07988(18) 0.62257(8) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.4742 1.1692 0.6409 0.022 Uiso 1 1 calc R . . . .
C1' C 0.29611(9) 0.66640(18) 0.76879(8) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.41641(9) 0.67891(17) 0.67620(7) 0.0156(3) Uani 1 1 d . . . . .
C9' C 0.44516(9) 0.61769(17) 0.75630(7) 0.0149(3) Uani 1 1 d . . . . .
C8' C 0.38897(10) 0.68010(18) 0.87351(8) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.56690(10) 1.10543(19) 0.58272(8) 0.0210(3) Uani 1 1 d . . . . .
H14 H 0.5836 1.2147 0.5748 0.025 Uiso 1 1 calc R . . . .
C3' C 0.30755(10) 0.68340(18) 0.89343(8) 0.0210(3) Uani 1 1 d . . . . .
C12 C 0.58587(10) 0.80979(19) 0.56485(8) 0.0211(3) Uani 1 1 d . . . . .
H12 H 0.6126 0.7210 0.5452 0.025 Uiso 1 1 calc R . . . .
C12' C 0.68036(10) 0.5258(2) 0.80280(8) 0.0213(3) Uani 1 1 d . . . . .
H12' H 0.7143 0.6207 0.8113 0.026 Uiso 1 1 calc R . . . .
C8 C 0.29067(10) 0.60398(18) 0.58067(8) 0.0207(3) Uani 1 1 d . . . . .
C2' C 0.24476(10) 0.68635(17) 0.82864(8) 0.0205(3) Uani 1 1 d . . . . .
C15' C 0.57580(10) 0.23696(18) 0.78154(7) 0.0195(3) Uani 1 1 d . . . . .
H15' H 0.5419 0.1415 0.7764 0.023 Uiso 1 1 calc R . . . .
C3 C 0.20279(10) 0.60248(18) 0.58080(9) 0.0234(3) Uani 1 1 d . . . . .
C13' C 0.71623(10) 0.3682(2) 0.80426(8) 0.0235(3) Uani 1 1 d . . . . .
H13' H 0.7751 0.3560 0.8119 0.028 Uiso 1 1 calc R . . . .
C14' C 0.66335(10) 0.2258(2) 0.79408(8) 0.0232(3) Uani 1 1 d . . . . .
H14' H 0.6885 0.1204 0.7959 0.028 Uiso 1 1 calc R . . . .
C2 C 0.18564(10) 0.60793(18) 0.65563(9) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.60889(10) 0.9729(2) 0.55360(8) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.6523 0.9952 0.5267 0.028 Uiso 1 1 calc R . . . .
C7' C 0.46043(11) 0.6776(2) 0.92556(8) 0.0235(3) Uani 1 1 d . . . . .
H7' H 0.5149 0.6768 0.9130 0.028 Uiso 1 1 calc R . . . .
C7 C 0.32378(11) 0.5981(2) 0.51628(8) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.3822 0.5973 0.5155 0.031 Uiso 1 1 calc R . . . .
C6' C 0.44758(12) 0.6763(2) 0.99733(8) 0.0279(4) Uani 1 1 d . . . . .
H6' H 0.4947 0.6740 1.0331 0.034 Uiso 1 1 calc R . . . .
C4' C 0.29572(11) 0.6838(2) 0.96515(9) 0.0273(4) Uani 1 1 d . . . . .
H4' H 0.2413 0.6877 0.9778 0.033 Uiso 1 1 calc R . . . .
C4 C 0.14611(11) 0.5934(2) 0.51717(10) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.0877 0.5894 0.5179 0.037 Uiso 1 1 calc R . . . .
C5' C 0.36644(12) 0.6782(2) 1.01733(9) 0.0297(4) Uani 1 1 d . . . . .
H5' H 0.3601 0.6758 1.0658 0.036 Uiso 1 1 calc R . . . .
C6 C 0.26576(12) 0.5935(2) 0.45276(9) 0.0313(4) Uani 1 1 d . . . . .
H6 H 0.2864 0.5924 0.4089 0.038 Uiso 1 1 calc R . . . .
C5 C 0.17831(12) 0.5904(2) 0.45270(10) 0.0340(4) Uani 1 1 d . . . . .
H5 H 0.1415 0.5864 0.4094 0.041 Uiso 1 1 calc R . . . .
H2' H 0.4180(12) 0.369(2) 0.7388(11) 0.032(5) Uiso 1 1 d . . . . .
H2 H 0.4011(12) 0.917(2) 0.7064(11) 0.032(5) 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
O2' C10' 1.2110(17) . ?
O2 C10 1.2140(17) . ?
O1' C2' 1.2245(19) . ?
O1 C2 1.222(2) . ?
N1' C1' 1.4008(19) . ?
N1' C9' 1.4521(18) . ?
N1' C8' 1.4124(18) . ?
N2 C16 1.3881(18) . ?
N2 C9 1.4520(18) . ?
N1 C1 1.3992(19) . ?
N1 C9 1.4543(18) . ?
N1 C8 1.4186(18) . ?
N2' C16' 1.3788(19) . ?
N2' C9' 1.4412(18) . ?
C16 C11 1.398(2) . ?
C16 C15 1.395(2) . ?
C10' C11' 1.454(2) . ?
C10' C9' 1.573(2) . ?
C11 C10 1.451(2) . ?
C11 C12 1.398(2) . ?
C16' C11' 1.402(2) . ?
C16' C15' 1.395(2) . ?
C10 C9 1.572(2) . ?
C11' C12' 1.393(2) . ?
C1 C1' 1.354(2) . ?
C1 C2 1.495(2) . ?
C15 C14 1.376(2) . ?
C1' C2' 1.491(2) . ?
C9 C9' 1.5837(19) . ?
C8' C3' 1.398(2) . ?
C8' C7' 1.385(2) . ?
C14 C13 1.404(2) . ?
C3' C2' 1.456(2) . ?
C3' C4' 1.387(2) . ?
C12 C13 1.377(2) . ?
C12' C13' 1.379(2) . ?
C8 C3 1.396(2) . ?
C8 C7 1.389(2) . ?
C15' C14' 1.379(2) . ?
C3 C2 1.471(2) . ?
C3 C4 1.389(2) . ?
C13' C14' 1.409(2) . ?
C7' C6' 1.393(2) . ?
C7 C6 1.397(2) . ?
C6' C5' 1.394(2) . ?
C4' C5' 1.379(3) . ?
C4 C5 1.382(3) . ?
C6 C5 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' N1' C9' 117.89(11) . . ?
C1' N1' C8' 108.35(12) . . ?
C8' N1' C9' 125.20(12) . . ?
C16 N2 C9 109.48(12) . . ?
C1 N1 C9 116.39(12) . . ?
C1 N1 C8 108.33(12) . . ?
C8 N1 C9 125.31(12) . . ?
C16' N2' C9' 110.31(12) . . ?
N2 C16 C11 112.21(12) . . ?
N2 C16 C15 126.87(13) . . ?
C15 C16 C11 120.89(13) . . ?
O2' C10' C11' 130.74(14) . . ?
O2' C10' C9' 124.06(13) . . ?
C11' C10' C9' 105.20(11) . . ?
C16 C11 C10 108.38(12) . . ?
C12 C11 C16 120.95(13) . . ?
C12 C11 C10 130.66(13) . . ?
N2' C16' C11' 111.79(13) . . ?
N2' C16' C15' 127.62(13) . . ?
C15' C16' C11' 120.57(14) . . ?
O2 C10 C11 130.61(14) . . ?
O2 C10 C9 123.94(13) . . ?
C11 C10 C9 105.44(11) . . ?
C16' C11' C10' 108.14(13) . . ?
C12' C11' C10' 130.57(14) . . ?
C12' C11' C16' 121.29(13) . . ?
N1 C1 C2 108.57(13) . . ?
C1' C1 N1 120.53(13) . . ?
C1' C1 C2 130.84(14) . . ?
C14 C15 C16 117.26(13) . . ?
N1' C1' C2' 107.95(12) . . ?
C1 C1' N1' 121.22(13) . . ?
C1 C1' C2' 130.68(14) . . ?
N2 C9 N1 111.67(11) . . ?
N2 C9 C10 103.92(11) . . ?
N2 C9 C9' 111.90(11) . . ?
N1 C9 C10 112.93(11) . . ?
N1 C9 C9' 106.75(11) . . ?
C10 C9 C9' 109.76(11) . . ?
N1' C9' C10' 113.30(11) . . ?
N1' C9' C9 105.78(11) . . ?
N2' C9' N1' 112.67(11) . . ?
N2' C9' C10' 103.52(11) . . ?
N2' C9' C9 113.70(11) . . ?
C10' C9' C9 107.97(11) . . ?
C3' C8' N1' 109.42(13) . . ?
C7' C8' N1' 130.19(14) . . ?
C7' C8' C3' 120.38(14) . . ?
C15 C14 C13 122.51(14) . . ?
C8' C3' C2' 108.89(13) . . ?
C4' C3' C8' 121.49(15) . . ?
C4' C3' C2' 129.61(15) . . ?
C13 C12 C11 118.33(14) . . ?
C13' C12' C11' 118.42(14) . . ?
C3 C8 N1 109.47(14) . . ?
C7 C8 N1 129.96(15) . . ?
C7 C8 C3 120.53(14) . . ?
O1' C2' C1' 127.60(15) . . ?
O1' C2' C3' 128.21(14) . . ?
C3' C2' C1' 104.17(12) . . ?
C14' C15' C16' 117.36(14) . . ?
C8 C3 C2 109.09(13) . . ?
C4 C3 C8 121.39(16) . . ?
C4 C3 C2 129.50(16) . . ?
C12' C13' C14' 119.76(14) . . ?
C15' C14' C13' 122.50(14) . . ?
O1 C2 C1 127.75(16) . . ?
O1 C2 C3 128.69(15) . . ?
C3 C2 C1 103.55(13) . . ?
C12 C13 C14 120.05(14) . . ?
C8' C7' C6' 117.50(15) . . ?
C8 C7 C6 117.26(16) . . ?
C7' C6' C5' 122.23(16) . . ?
C5' C4' C3' 118.53(16) . . ?
C5 C4 C3 118.57(17) . . ?
C4' C5' C6' 119.85(15) . . ?
C5 C6 C7 122.37(17) . . ?
C4 C5 C6 119.85(15) . . ?

_olex2_submission_original_sample_id rh216
_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_rh180
_database_code_depnum_ccdc_archive 'CCDC 1950571'
loop_
_audit_author_name
_audit_author_address
'Corey Sanz'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.53(C42 H20 N4 O6), 0.8(C7 H8)'
_chemical_formula_sum            'C28 H17.07 N2.13 O3.20'
_chemical_formula_weight         434.57
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   39.337(3)
_cell_length_b                   13.8936(10)
_cell_length_c                   28.683(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.498(4)
_cell_angle_gamma                90
_cell_volume                     15647.3(19)
_cell_formula_units_Z            30
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.888
_cell_measurement_theta_min      2.283
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.9185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13381
_reflns_number_total             18680
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.391
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         18680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=
 Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(1)
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=
 Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Fixed Sof: C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C55(0.5) H55(0.5) C56(0.5)
 H56(0.5) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5)
3.a Free rotating group:
 C61(C55,C56,C57,C58,C59,C60)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31),
  C36(H36), C37(H37), C38(H38), C39(H39), C4A(H4A), C5A(H5A), C6A(H6A),
 C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A), C28A(H28A), C29A(H29A), C30A(H30A),
 C31A(H31A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C50(H50), C51(H51), C52(H52)
3.c Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C49(H49A,H49B,H49C), C61(H61A,H61B,H61C), C75(H75A,H75B,
 H75C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.58452(4) 0.25164(11) 0.38721(5) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.58478(4) 0.18884(12) 0.34513(5) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.58791(4) 0.09092(12) 0.36403(5) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.58878(4) 0.00305(12) 0.34051(5) 0.0247(3) Uani 1 1 d . . . . .
H4 H 0.5870 0.0006 0.3074 0.030 Uiso 1 1 calc R . . . .
C5 C 0.59235(4) -0.08067(13) 0.36681(6) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.5929 -0.1415 0.3518 0.034 Uiso 1 1 calc R . . . .
C6 C 0.59510(4) -0.07478(12) 0.41576(6) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.5976 -0.1326 0.4333 0.034 Uiso 1 1 calc R . . . .
C7 C 0.59429(4) 0.01233(12) 0.43970(6) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.5963 0.0148 0.4728 0.031 Uiso 1 1 calc R . . . .
C8 C 0.59043(4) 0.09571(12) 0.41284(5) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.57351(4) 0.22155(12) 0.46973(5) 0.0206(3) Uani 1 1 d . . . . .
C10 C 0.53661(4) 0.17712(12) 0.46888(5) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.53333(4) 0.13648(12) 0.51529(5) 0.0239(3) Uani 1 1 d . . . . .
C12 C 0.50509(4) 0.09945(13) 0.53668(6) 0.0308(4) Uani 1 1 d . . . . .
H12 H 0.4833 0.0976 0.5205 0.037 Uiso 1 1 calc R . . . .
C13 C 0.50973(5) 0.06570(14) 0.58194(6) 0.0370(4) Uani 1 1 d . . . . .
H13 H 0.4909 0.0404 0.5972 0.044 Uiso 1 1 calc R . . . .
C14 C 0.54200(5) 0.06864(14) 0.60532(6) 0.0362(4) Uani 1 1 d . . . . .
H14 H 0.5445 0.0457 0.6365 0.043 Uiso 1 1 calc R . . . .
C15 C 0.57042(5) 0.10381(13) 0.58453(6) 0.0292(4) Uani 1 1 d . . . . .
H15 H 0.5922 0.1052 0.6008 0.035 Uiso 1 1 calc R . . . .
C16 C 0.56559(4) 0.13688(11) 0.53902(5) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.58037(4) 0.34758(12) 0.39196(5) 0.0207(3) Uani 1 1 d . . . . .
C18 C 0.57393(4) 0.42631(12) 0.35668(5) 0.0226(3) Uani 1 1 d . . . . .
C19 C 0.57147(4) 0.51407(12) 0.38508(5) 0.0234(3) Uani 1 1 d . . . . .
C20 C 0.56541(4) 0.60876(12) 0.37144(6) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.5625 0.6255 0.3393 0.032 Uiso 1 1 calc R . . . .
C21 C 0.56368(4) 0.67850(13) 0.40610(6) 0.0311(4) Uani 1 1 d . . . . .
H21 H 0.5590 0.7435 0.3978 0.037 Uiso 1 1 calc R . . . .
C22 C 0.56882(4) 0.65301(13) 0.45310(6) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.5679 0.7017 0.4763 0.036 Uiso 1 1 calc R . . . .
C23 C 0.57532(4) 0.55872(12) 0.46700(6) 0.0278(4) Uani 1 1 d . . . . .
H23 H 0.5791 0.5425 0.4991 0.033 Uiso 1 1 calc R . . . .
C24 C 0.57607(4) 0.48879(12) 0.43233(5) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.57379(4) 0.33506(12) 0.47811(5) 0.0200(3) Uani 1 1 d . . . . .
C26 C 0.53810(4) 0.37119(11) 0.49406(5) 0.0224(3) Uani 1 1 d . . . . .
C27 C 0.54305(4) 0.39429(11) 0.54356(5) 0.0225(3) Uani 1 1 d . . . . .
C28 C 0.51955(4) 0.42231(12) 0.57545(6) 0.0283(4) Uani 1 1 d . . . . .
H28 H 0.4963 0.4321 0.5658 0.034 Uiso 1 1 calc R . . . .
C29 C 0.53111(5) 0.43542(13) 0.62133(6) 0.0326(4) Uani 1 1 d . . . . .
H29 H 0.5156 0.4543 0.6438 0.039 Uiso 1 1 calc R . . . .
C30 C 0.56552(5) 0.42118(13) 0.63513(6) 0.0305(4) Uani 1 1 d . . . . .
H30 H 0.5728 0.4294 0.6671 0.037 Uiso 1 1 calc R . . . .
C31 C 0.58946(4) 0.39536(12) 0.60356(5) 0.0256(4) Uani 1 1 d . . . . .
H31 H 0.6128 0.3863 0.6132 0.031 Uiso 1 1 calc R . . . .
C32 C 0.57755(4) 0.38343(11) 0.55699(5) 0.0217(3) Uani 1 1 d . . . . .
C33 C 0.62276(4) 0.20843(11) 0.52629(5) 0.0199(3) Uani 1 1 d . . . . .
C34 C 0.65127(4) 0.13950(12) 0.53666(5) 0.0217(3) Uani 1 1 d . . . . .
C35 C 0.68547(4) 0.18324(12) 0.54571(5) 0.0223(3) Uani 1 1 d . . . . .
C36 C 0.71378(4) 0.12314(13) 0.55048(6) 0.0297(4) Uani 1 1 d . . . . .
H36 H 0.7110 0.0554 0.5480 0.036 Uiso 1 1 calc R . . . .
C37 C 0.74612(5) 0.16212(14) 0.55886(7) 0.0370(4) Uani 1 1 d . . . . .
H37 H 0.7654 0.1209 0.5620 0.044 Uiso 1 1 calc R . . . .
C38 C 0.75034(4) 0.26064(14) 0.56255(7) 0.0366(4) Uani 1 1 d . . . . .
H38 H 0.7725 0.2869 0.5683 0.044 Uiso 1 1 calc R . . . .
C39 C 0.72225(4) 0.32159(13) 0.55790(6) 0.0290(4) Uani 1 1 d . . . . .
H39 H 0.7253 0.3892 0.5608 0.035 Uiso 1 1 calc R . . . .
C40 C 0.68965(4) 0.28351(12) 0.54903(5) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.66013(4) 0.35027(12) 0.54130(5) 0.0213(3) Uani 1 1 d . . . . .
C42 C 0.62668(4) 0.30382(11) 0.52827(5) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.59006(3) 0.19405(9) 0.42730(4) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.58208(3) 0.38863(10) 0.43664(4) 0.0216(3) Uani 1 1 d . . . . .
N3 N 0.59037(3) 0.17337(10) 0.51039(4) 0.0202(3) Uani 1 1 d . . . . .
N4 N 0.59741(3) 0.36164(10) 0.51863(4) 0.0202(3) Uani 1 1 d . . . . .
O1 O 0.58305(3) 0.21330(9) 0.30414(3) 0.0252(3) Uani 1 1 d . . . . .
O2 O 0.57086(3) 0.41944(9) 0.31424(4) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.51760(3) 0.17491(9) 0.43402(4) 0.0286(3) Uani 1 1 d . . . . .
O4 O 0.51320(3) 0.37838(9) 0.46730(4) 0.0291(3) Uani 1 1 d . . . . .
O5 O 0.64589(3) 0.05313(8) 0.53855(4) 0.0288(3) Uani 1 1 d . . . . .
O6 O 0.66239(3) 0.43751(8) 0.54550(4) 0.0284(3) Uani 1 1 d . . . . .
C1A C 0.66812(4) 0.17267(11) 0.36255(5) 0.0186(3) Uani 1 1 d . . . . .
C2A C 0.67452(4) 0.09372(11) 0.39785(5) 0.0213(3) Uani 1 1 d . . . . .
C3A C 0.67642(4) 0.00627(12) 0.36919(5) 0.0228(3) Uani 1 1 d . . . . .
C4A C 0.68254(4) -0.08866(12) 0.38321(6) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.6861 -0.1050 0.4153 0.032 Uiso 1 1 calc R . . . .
C5A C 0.68332(4) -0.15839(13) 0.34861(6) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.6884 -0.2232 0.3570 0.036 Uiso 1 1 calc R . . . .
C6A C 0.67669(4) -0.13416(12) 0.30161(6) 0.0284(4) Uani 1 1 d . . . . .
H6A H 0.6767 -0.1834 0.2786 0.034 Uiso 1 1 calc R . . . .
C7A C 0.67004(4) -0.03955(12) 0.28764(5) 0.0248(3) Uani 1 1 d . . . . .
H7A H 0.6652 -0.0237 0.2557 0.030 Uiso 1 1 calc R . . . .
C8A C 0.67073(4) 0.03076(11) 0.32215(5) 0.0207(3) Uani 1 1 d . . . . .
C9A C 0.67616(4) 0.18446(11) 0.27737(5) 0.0193(3) Uani 1 1 d . . . . .
C10A C 0.71342(4) 0.15129(12) 0.26769(5) 0.0232(3) Uani 1 1 d . . . . .
C11A C 0.71278(4) 0.12444(12) 0.21844(5) 0.0254(3) Uani 1 1 d . . . . .
C12A C 0.73895(5) 0.09546(14) 0.19074(7) 0.0367(4) Uani 1 1 d . . . . .
H12A H 0.7617 0.0902 0.2034 0.044 Uiso 1 1 calc R . . . .
C13A C 0.73064(6) 0.07470(16) 0.14428(7) 0.0467(5) Uani 1 1 d . . . . .
H13A H 0.7479 0.0541 0.1247 0.056 Uiso 1 1 calc R . . . .
C14A C 0.69712(6) 0.08389(15) 0.12598(6) 0.0433(5) Uani 1 1 d . . . . .
H14A H 0.6922 0.0711 0.0937 0.052 Uiso 1 1 calc R . . . .
C15A C 0.67068(5) 0.11094(13) 0.15307(5) 0.0313(4) Uani 1 1 d . . . . .
H15A H 0.6479 0.1165 0.1402 0.038 Uiso 1 1 calc R . . . .
C16A C 0.67915(4) 0.12963(12) 0.20015(5) 0.0231(3) Uani 1 1 d . . . . .
C17A C 0.66491(4) 0.26884(12) 0.36706(5) 0.0194(3) Uani 1 1 d . . . . .
C18A C 0.66522(4) 0.33209(12) 0.40911(5) 0.0210(3) Uani 1 1 d . . . . .
C19A C 0.66096(4) 0.42966(12) 0.39030(5) 0.0221(3) Uani 1 1 d . . . . .
C20A C 0.65941(4) 0.51754(12) 0.41363(5) 0.0267(4) Uani 1 1 d . . . . .
H20A H 0.6613 0.5205 0.4468 0.032 Uiso 1 1 calc R . . . .
C21A C 0.65508(4) 0.60049(13) 0.38687(6) 0.0293(4) Uani 1 1 d . . . . .
H21A H 0.6542 0.6614 0.4018 0.035 Uiso 1 1 calc R . . . .
C22A C 0.65206(4) 0.59461(13) 0.33805(6) 0.0298(4) Uani 1 1 d . . . . .
H22A H 0.6491 0.6522 0.3204 0.036 Uiso 1 1 calc R . . . .
C23A C 0.65325(4) 0.50726(12) 0.31441(5) 0.0266(4) Uani 1 1 d . . . . .
H23A H 0.6510 0.5043 0.2813 0.032 Uiso 1 1 calc R . . . .
C24A C 0.65785(4) 0.42440(12) 0.34137(5) 0.0216(3) Uani 1 1 d . . . . .
C25A C 0.67348(4) 0.29890(11) 0.28339(5) 0.0190(3) Uani 1 1 d . . . . .
C26A C 0.70904(4) 0.34972(11) 0.27975(5) 0.0216(3) Uani 1 1 d . . . . .
C27A C 0.70890(4) 0.38860(11) 0.23233(5) 0.0228(3) Uani 1 1 d . . . . .
C28A C 0.73483(4) 0.42898(12) 0.20773(6) 0.0268(4) Uani 1 1 d . . . . .
H28A H 0.7571 0.4367 0.2220 0.032 Uiso 1 1 calc R . . . .
C29A C 0.72731(5) 0.45763(13) 0.16199(6) 0.0313(4) Uani 1 1 d . . . . .
H29A H 0.7446 0.4845 0.1443 0.038 Uiso 1 1 calc R . . . .
C30A C 0.69429(5) 0.44715(13) 0.14174(6) 0.0303(4) Uani 1 1 d . . . . .
H30A H 0.6897 0.4669 0.1103 0.036 Uiso 1 1 calc R . . . .
C31A C 0.66794(4) 0.40888(12) 0.16604(5) 0.0249(3) Uani 1 1 d . . . . .
H31A H 0.6455 0.4027 0.1520 0.030 Uiso 1 1 calc R . . . .
C32A C 0.67583(4) 0.38014(11) 0.21180(5) 0.0211(3) Uani 1 1 d . . . . .
C33A C 0.62489(4) 0.19730(11) 0.22334(5) 0.0190(3) Uani 1 1 d . . . . .
C34A C 0.59452(4) 0.13743(12) 0.21014(5) 0.0218(3) Uani 1 1 d . . . . .
C35A C 0.56188(4) 0.19013(12) 0.20248(5) 0.0219(3) Uani 1 1 d . . . . .
C36A C 0.53226(4) 0.13716(13) 0.19251(5) 0.0279(4) Uani 1 1 d . . . . .
H36A H 0.5334 0.0691 0.1901 0.033 Uiso 1 1 calc R . . . .
C37A C 0.50110(4) 0.18374(14) 0.18613(6) 0.0326(4) Uani 1 1 d . . . . .
H37A H 0.4810 0.1475 0.1790 0.039 Uiso 1 1 calc R . . . .
C38A C 0.49930(4) 0.28244(14) 0.19011(6) 0.0330(4) Uani 1 1 d . . . . .
H38A H 0.4779 0.3139 0.1862 0.040 Uiso 1 1 calc R . . . .
C39A C 0.52873(4) 0.33641(13) 0.19987(5) 0.0279(4) Uani 1 1 d . . . . .
H39A H 0.5274 0.4045 0.2023 0.034 Uiso 1 1 calc R . . . .
C40A C 0.56020(4) 0.29044(12) 0.20615(5) 0.0218(3) Uani 1 1 d . . . . .
C41A C 0.59147(4) 0.34906(12) 0.21725(5) 0.0196(3) Uani 1 1 d . . . . .
C42A C 0.62328(4) 0.29309(11) 0.22753(5) 0.0188(3) Uani 1 1 d . . . . .
N1A N 0.66487(3) 0.13171(9) 0.31781(4) 0.0196(3) Uani 1 1 d . . . . .
N2A N 0.65889(3) 0.32616(9) 0.32719(4) 0.0200(3) Uani 1 1 d . . . . .
N3A N 0.65659(3) 0.15271(10) 0.23475(4) 0.0201(3) Uani 1 1 d . . . . .
N4A N 0.65341(3) 0.34108(9) 0.24359(4) 0.0193(3) Uani 1 1 d . . . . .
O1A O 0.67749(3) 0.10067(9) 0.44032(4) 0.0287(3) Uani 1 1 d . . . . .
O2A O 0.66810(3) 0.30707(9) 0.45002(4) 0.0266(3) Uani 1 1 d . . . . .
O3A O 0.73599(3) 0.14663(9) 0.29835(4) 0.0299(3) Uani 1 1 d . . . . .
O4A O 0.72998(3) 0.35609(9) 0.31254(4) 0.0290(3) Uani 1 1 d . . . . .
O5A O 0.59698(3) 0.05023(9) 0.20585(4) 0.0329(3) Uani 1 1 d . . . . .
O6A O 0.59207(3) 0.43674(8) 0.21684(4) 0.0263(3) Uani 1 1 d . . . . .
C62 C 0.3997(2) 0.1528(8) 0.4508(4) 0.0239(13) Uani 0.540(12) 1 d . . . A 1
H62 H 0.3960 0.0884 0.4602 0.029 Uiso 0.540(12) 1 calc R . . A 1
C63 C 0.4301(3) 0.1765(10) 0.4301(4) 0.0330(18) Uani 0.540(12) 1 d . . . A 1
H63 H 0.4466 0.1278 0.4257 0.040 Uiso 0.540(12) 1 calc R . . A 1
C64 C 0.4363(4) 0.2681(12) 0.4164(6) 0.042(4) Uani 0.540(12) 1 d . . . A 1
H64 H 0.4573 0.2835 0.4037 0.050 Uiso 0.540(12) 1 calc R . . A 1
C65 C 0.4118(5) 0.3395(16) 0.4207(7) 0.039(4) Uani 0.540(12) 1 d . . . A 1
H65 H 0.4159 0.4030 0.4102 0.047 Uiso 0.540(12) 1 calc R . . A 1
C66 C 0.3809(4) 0.3168(10) 0.4409(5) 0.038(3) Uani 0.540(12) 1 d . . . A 1
H66 H 0.3640 0.3652 0.4431 0.046 Uiso 0.540(12) 1 calc R . . A 1
C67 C 0.3746(3) 0.2236(8) 0.4577(4) 0.0311(17) Uani 0.540(12) 1 d . . . A 1
C68 C 0.34329(12) 0.2020(6) 0.4811(2) 0.0528(17) Uani 0.540(12) 1 d . . . A 1
H68A H 0.3441 0.2340 0.5116 0.079 Uiso 0.540(12) 1 calc GR . . A 1
H68B H 0.3413 0.1323 0.4854 0.079 Uiso 0.540(12) 1 calc GR . . A 1
H68C H 0.3236 0.2254 0.4618 0.079 Uiso 0.540(12) 1 calc GR . . A 1
C43 C 0.81048(5) 0.24375(16) 0.32097(7) 0.0410(5) Uani 1 1 d . . . . .
H43 H 0.7876 0.2349 0.3291 0.049 Uiso 1 1 calc R . . . .
C44 C 0.82771(5) 0.17014(15) 0.30100(7) 0.0389(5) Uani 1 1 d . . . . .
H44 H 0.8166 0.1101 0.2953 0.047 Uiso 1 1 calc R . . . .
C45 C 0.86089(5) 0.18191(14) 0.28901(6) 0.0357(4) Uani 1 1 d . . . . .
H45 H 0.8725 0.1299 0.2755 0.043 Uiso 1 1 calc R . . . .
C46 C 0.87757(4) 0.27005(15) 0.29656(6) 0.0367(4) Uani 1 1 d . . . . .
C47 C 0.85955(5) 0.34424(13) 0.31718(6) 0.0345(4) Uani 1 1 d . . . . .
H47 H 0.8702 0.4048 0.3230 0.041 Uiso 1 1 calc R . . . .
C48 C 0.82659(5) 0.33026(15) 0.32908(6) 0.0377(4) Uani 1 1 d . . . . .
H48 H 0.8148 0.3813 0.3431 0.045 Uiso 1 1 calc R . . . .
C49 C 0.91361(6) 0.2860(2) 0.28369(9) 0.0650(7) Uani 1 1 d . . . . .
H49A H 0.9289 0.2835 0.3119 0.098 Uiso 1 1 calc GR . . . .
H49B H 0.9154 0.3492 0.2689 0.098 Uiso 1 1 calc GR . . . .
H49C H 0.9200 0.2357 0.2619 0.098 Uiso 1 1 calc GR . . . .
C61 C 0.24148(10) 0.08297(16) 0.52640(14) 0.0648(16) Uani 0.5 1 d . . . B -1
H61A H 0.2235 0.0529 0.5062 0.097 Uiso 0.5 1 calc GR . . B -1
H61B H 0.2341 0.0872 0.5584 0.097 Uiso 0.5 1 calc GR . . B -1
H61C H 0.2622 0.0440 0.5262 0.097 Uiso 0.5 1 calc GR . . B -1
C55 C 0.24626(8) 0.20283(19) 0.46060(8) 0.0452(14) Uani 0.5 1 d G . . B -1
H55 H 0.2396 0.1534 0.4391 0.054 Uiso 0.5 1 calc R . . B -1
C56 C 0.25360(8) 0.2945(2) 0.44395(9) 0.0578(13) Uani 0.5 1 d G . . B -1
H56 H 0.2520 0.3068 0.4113 0.069 Uiso 0.5 1 calc R . . B -1
C57 C 0.26334(8) 0.36801(17) 0.47517(13) 0.0665(18) Uani 0.5 1 d G . . B -1
H57 H 0.2683 0.4304 0.4639 0.080 Uiso 0.5 1 calc R . . B -1
C58 C 0.26565(8) 0.34904(15) 0.52307(12) 0.0571(13) Uani 0.5 1 d G . . B -1
H58 H 0.2722 0.3987 0.5445 0.068 Uiso 0.5 1 calc R . . B -1
C59 C 0.25830(7) 0.25722(17) 0.53949(8) 0.0346(11) Uani 0.5 1 d G . . B -1
H59 H 0.2599 0.2451 0.5721 0.042 Uiso 0.5 1 calc R . . B -1
C60 C 0.24856(7) 0.18258(13) 0.50859(9) 0.0358(8) Uani 0.5 1 d G . . B -1
C69 C 0.3896(4) 0.1737(8) 0.4540(5) 0.046(3) Uani 0.460(12) 1 d . . . A 2
H69 H 0.3791 0.1188 0.4666 0.055 Uiso 0.460(12) 1 calc R . . A 2
C70 C 0.4219(4) 0.1659(10) 0.4384(5) 0.050(5) Uani 0.460(12) 1 d . . . A 2
H70 H 0.4334 0.1058 0.4397 0.060 Uiso 0.460(12) 1 calc R . . A 2
C71 C 0.4374(4) 0.2463(15) 0.4206(7) 0.052(6) Uani 0.460(12) 1 d . . . A 2
H71 H 0.4598 0.2421 0.4103 0.062 Uiso 0.460(12) 1 calc R . . A 2
C72 C 0.4205(6) 0.331(2) 0.4180(10) 0.036(3) Uani 0.460(12) 1 d . . . A 2
H72 H 0.4308 0.3854 0.4052 0.043 Uiso 0.460(12) 1 calc R . . A 2
C73 C 0.3889(4) 0.3374(12) 0.4336(6) 0.026(2) Uani 0.460(12) 1 d . . . A 2
H73 H 0.3776 0.3978 0.4322 0.031 Uiso 0.460(12) 1 calc R . . A 2
C74 C 0.3725(3) 0.2588(11) 0.4517(4) 0.037(3) Uani 0.460(12) 1 d . . . A 2
C75 C 0.33637(17) 0.2695(11) 0.4686(3) 0.082(4) Uani 0.460(12) 1 d . . . A 2
H75A H 0.3199 0.2730 0.4416 0.123 Uiso 0.460(12) 1 calc GR . . A 2
H75B H 0.3350 0.3284 0.4872 0.123 Uiso 0.460(12) 1 calc GR . . A 2
H75C H 0.3311 0.2138 0.4879 0.123 Uiso 0.460(12) 1 calc GR . . A 2
C50 C 1.0000 0.4120(2) 0.2500 0.0574(9) Uani 1 2 d S T P . .
H50 H 1.0000 0.4804 0.2500 0.069 Uiso 1 2 calc RS T P . .
C51 C 1.00699(5) 0.36191(16) 0.29125(7) 0.0471(5) Uani 1 1 d . . . . .
H51 H 1.0121 0.3960 0.3195 0.057 Uiso 1 1 calc R . . . .
C52 C 1.00660(5) 0.26280(16) 0.29135(6) 0.0382(5) Uani 1 1 d . . . . .
H52 H 1.0109 0.2292 0.3200 0.046 Uiso 1 1 calc R . . . .
C53 C 1.0000 0.2107(2) 0.2500 0.0347(6) Uani 1 2 d S T P . .
C54 C 1.0000 0.1024(2) 0.2500 0.0683(11) Uani 1 2 d S T P . .
H54A H 1.0190 0.0789 0.2707 0.102 Uiso 0.5 1 calc GR . . C -1
H54B H 1.0026 0.0789 0.2182 0.102 Uiso 0.5 1 calc GR . . C -1
H54C H 0.9785 0.0789 0.2611 0.102 Uiso 0.5 1 calc GR . . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.490(2) . ?
C1 C17 1.351(2) . ?
C1 N1 1.4067(18) . ?
C2 C3 1.467(2) . ?
C2 O1 1.2219(17) . ?
C3 C4 1.396(2) . ?
C3 C8 1.399(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(2) . ?
C8 N1 1.428(2) . ?
C9 C10 1.576(2) . ?
C9 C25 1.595(2) . ?
C9 N1 1.4653(19) . ?
C9 N3 1.4676(18) . ?
C10 C11 1.459(2) . ?
C10 O3 1.2119(18) . ?
C11 C12 1.399(2) . ?
C11 C16 1.403(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 N3 1.4066(19) . ?
C17 C18 1.501(2) . ?
C17 N2 1.4008(18) . ?
C18 C19 1.473(2) . ?
C18 O2 1.2196(18) . ?
C19 C20 1.389(2) . ?
C19 C24 1.401(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 N2 1.416(2) . ?
C25 C26 1.584(2) . ?
C25 N2 1.4569(19) . ?
C25 N4 1.4897(18) . ?
C26 C27 1.457(2) . ?
C26 O4 1.2112(18) . ?
C27 C28 1.395(2) . ?
C27 C32 1.396(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(2) . ?
C32 N4 1.4203(19) . ?
C33 C34 1.491(2) . ?
C33 C42 1.335(2) . ?
C33 N3 1.4135(18) . ?
C34 C35 1.485(2) . ?
C34 O5 1.2202(19) . ?
C35 C36 1.392(2) . ?
C35 C40 1.405(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(2) . ?
C40 C41 1.492(2) . ?
C41 C42 1.492(2) . ?
C41 O6 1.221(2) . ?
C42 N4 1.4173(19) . ?
C1A C2A 1.504(2) . ?
C1A C17A 1.349(2) . ?
C1A N1A 1.4025(18) . ?
C2A C3A 1.471(2) . ?
C2A O1A 1.2204(18) . ?
C3A C4A 1.395(2) . ?
C3A C8A 1.396(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.389(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.394(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.390(2) . ?
C8A N1A 1.426(2) . ?
C9A C10A 1.577(2) . ?
C9A C25A 1.603(2) . ?
C9A N1A 1.4638(18) . ?
C9A N3A 1.4721(18) . ?
C10A C11A 1.460(2) . ?
C10A O3A 1.2128(18) . ?
C11A C12A 1.397(2) . ?
C11A C16A 1.395(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.383(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.395(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.388(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.395(2) . ?
C16A N3A 1.4080(19) . ?
C17A C18A 1.492(2) . ?
C17A N2A 1.4019(18) . ?
C18A C19A 1.465(2) . ?
C18A O2A 1.2224(17) . ?
C19A C20A 1.395(2) . ?
C19A C24A 1.403(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.389(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.400(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.392(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(2) . ?
C24A N2A 1.426(2) . ?
C25A C26A 1.576(2) . ?
C25A N2A 1.4626(18) . ?
C25A N4A 1.4697(18) . ?
C26A C27A 1.463(2) . ?
C26A O4A 1.2149(18) . ?
C27A C28A 1.393(2) . ?
C27A C32A 1.400(2) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.386(2) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.398(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.390(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.389(2) . ?
C32A N4A 1.4148(19) . ?
C33A C34A 1.486(2) . ?
C33A C42A 1.338(2) . ?
C33A N3A 1.4130(18) . ?
C34A C35A 1.483(2) . ?
C34A O5A 1.222(2) . ?
C35A C36A 1.393(2) . ?
C35A C40A 1.400(2) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.388(2) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.378(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.393(2) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.395(2) . ?
C40A C41A 1.493(2) . ?
C41A C42A 1.487(2) . ?
C41A O6A 1.2185(19) . ?
C42A N4A 1.4127(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.404(11) . ?
C62 C67 1.416(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.358(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.39(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.413(18) . ?
C66 H66 0.9500 . ?
C66 C67 1.409(10) . ?
C67 C68 1.470(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.371(3) . ?
C43 C48 1.372(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(3) . ?
C46 C47 1.402(3) . ?
C46 C49 1.503(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.5070 . ?
C55 H55 0.9500 . ?
C55 C56 1.3961 . ?
C55 C60 1.4025 . ?
C56 H56 0.9500 . ?
C56 C57 1.3968 . ?
C57 H57 0.9500 . ?
C57 C58 1.3965 . ?
C58 H58 0.9500 . ?
C58 C59 1.3962 . ?
C59 H59 0.9500 . ?
C59 C60 1.4023 . ?
C69 H69 0.9500 . ?
C69 C70 1.377(13) . ?
C69 C74 1.359(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.35(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.35(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(11) . ?
C74 C75 1.537(15) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.386(3) . ?
C50 C51 1.386(3) 2_755 ?
C51 H51 0.9500 . ?
C51 C52 1.377(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(2) . ?
C53 C52 1.400(2) 2_755 ?
C53 C54 1.506(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C17 C1 C2 131.78(14) . . ?
C17 C1 N1 119.51(13) . . ?
N1 C1 C2 108.70(13) . . ?
C3 C2 C1 104.38(12) . . ?
O1 C2 C1 127.88(15) . . ?
O1 C2 C3 127.74(14) . . ?
C4 C3 C2 129.53(14) . . ?
C4 C3 C8 121.52(15) . . ?
C8 C3 C2 108.95(14) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.34(14) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.56(16) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.75(16) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 117.04(15) . . ?
C8 C7 H7 121.5 . . ?
C3 C8 N1 109.55(13) . . ?
C7 C8 C3 120.79(15) . . ?
C7 C8 N1 129.59(14) . . ?
C10 C9 C25 112.78(12) . . ?
N1 C9 C10 109.90(12) . . ?
N1 C9 C25 112.56(12) . . ?
N1 C9 N3 109.83(12) . . ?
N3 C9 C10 101.81(12) . . ?
N3 C9 C25 109.41(11) . . ?
C11 C10 C9 105.67(12) . . ?
O3 C10 C9 122.96(14) . . ?
O3 C10 C11 131.18(15) . . ?
C12 C11 C10 131.23(15) . . ?
C12 C11 C16 120.50(15) . . ?
C16 C11 C10 108.26(13) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.27(16) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.28(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.37(16) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 116.98(16) . . ?
C16 C15 H15 121.5 . . ?
C11 C16 N3 110.90(13) . . ?
C15 C16 C11 121.57(15) . . ?
C15 C16 N3 127.53(14) . . ?
C1 C17 C18 131.89(14) . . ?
C1 C17 N2 119.64(13) . . ?
N2 C17 C18 108.47(13) . . ?
C19 C18 C17 104.16(13) . . ?
O2 C18 C17 128.18(15) . . ?
O2 C18 C19 127.66(15) . . ?
C20 C19 C18 130.11(14) . . ?
C20 C19 C24 121.32(15) . . ?
C24 C19 C18 108.57(14) . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.21(15) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.14(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.98(16) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.71(15) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 N2 110.00(13) . . ?
C23 C24 C19 120.60(15) . . ?
C23 C24 N2 129.37(14) . . ?
C26 C25 C9 111.03(12) . . ?
N2 C25 C9 112.44(12) . . ?
N2 C25 C26 108.67(12) . . ?
N2 C25 N4 110.51(12) . . ?
N4 C25 C9 111.16(12) . . ?
N4 C25 C26 102.58(11) . . ?
C27 C26 C25 106.44(12) . . ?
O4 C26 C25 122.67(14) . . ?
O4 C26 C27 130.85(15) . . ?
C28 C27 C26 130.24(15) . . ?
C28 C27 C32 121.41(15) . . ?
C32 C27 C26 108.35(13) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.02(16) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.55(16) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.18(15) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 121.6 . . ?
C30 C31 C32 116.83(15) . . ?
C32 C31 H31 121.6 . . ?
C27 C32 C31 120.93(14) . . ?
C27 C32 N4 112.38(13) . . ?
C31 C32 N4 126.68(14) . . ?
C42 C33 C34 123.07(14) . . ?
C42 C33 N3 117.09(14) . . ?
N3 C33 C34 119.69(14) . . ?
C35 C34 C33 115.75(14) . . ?
O5 C34 C33 120.69(14) . . ?
O5 C34 C35 123.53(15) . . ?
C36 C35 C34 118.86(15) . . ?
C36 C35 C40 119.90(15) . . ?
C40 C35 C34 121.24(14) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.10(17) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.23(17) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.28(16) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.12(17) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C41 121.29(14) . . ?
C39 C40 C35 119.36(15) . . ?
C39 C40 C41 119.30(15) . . ?
C40 C41 C42 115.76(14) . . ?
O6 C41 C40 123.44(14) . . ?
O6 C41 C42 120.79(14) . . ?
C33 C42 C41 122.53(14) . . ?
C33 C42 N4 117.64(14) . . ?
N4 C42 C41 119.80(13) . . ?
C1 N1 C8 108.10(12) . . ?
C1 N1 C9 118.42(12) . . ?
C8 N1 C9 120.23(12) . . ?
C17 N2 C24 108.77(12) . . ?
C17 N2 C25 122.58(13) . . ?
C24 N2 C25 121.94(12) . . ?
C16 N3 C9 109.44(12) . . ?
C16 N3 C33 125.38(12) . . ?
C33 N3 C9 116.99(12) . . ?
C32 N4 C25 108.10(12) . . ?
C42 N4 C25 118.19(12) . . ?
C42 N4 C32 116.64(12) . . ?
C17A C1A C2A 132.12(14) . . ?
C17A C1A N1A 119.07(13) . . ?
N1A C1A C2A 108.80(13) . . ?
C3A C2A C1A 103.79(13) . . ?
O1A C2A C1A 128.05(15) . . ?
O1A C2A C3A 128.16(15) . . ?
C4A C3A C2A 129.29(14) . . ?
C4A C3A C8A 121.57(15) . . ?
C8A C3A C2A 109.14(14) . . ?
C3A C4A H4A 121.2 . . ?
C5A C4A C3A 117.67(15) . . ?
C5A C4A H4A 121.2 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.66(16) . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A C5A 121.65(16) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A H7A 121.2 . . ?
C8A C7A C6A 117.57(14) . . ?
C8A C7A H7A 121.2 . . ?
C3A C8A N1A 109.86(13) . . ?
C7A C8A C3A 120.79(15) . . ?
C7A C8A N1A 129.29(14) . . ?
C10A C9A C25A 112.12(12) . . ?
N1A C9A C10A 108.87(12) . . ?
N1A C9A C25A 112.71(11) . . ?
N1A C9A N3A 109.84(12) . . ?
N3A C9A C10A 102.17(12) . . ?
N3A C9A C25A 110.61(12) . . ?
C11A C10A C9A 106.49(12) . . ?
O3A C10A C9A 122.36(14) . . ?
O3A C10A C11A 131.04(15) . . ?
C12A C11A C10A 130.85(16) . . ?
C16A C11A C10A 108.09(13) . . ?
C16A C11A C12A 121.05(16) . . ?
C11A C12A H12A 121.0 . . ?
C13A C12A C11A 117.97(17) . . ?
C13A C12A H12A 121.0 . . ?
C12A C13A H13A 119.8 . . ?
C12A C13A C14A 120.39(17) . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A H14A 118.7 . . ?
C15A C14A C13A 122.51(18) . . ?
C15A C14A H14A 118.7 . . ?
C14A C15A H15A 121.6 . . ?
C14A C15A C16A 116.72(17) . . ?
C16A C15A H15A 121.6 . . ?
C11A C16A C15A 121.28(15) . . ?
C11A C16A N3A 111.78(13) . . ?
C15A C16A N3A 126.93(15) . . ?
C1A C17A C18A 131.67(14) . . ?
C1A C17A N2A 119.77(13) . . ?
N2A C17A C18A 108.51(13) . . ?
C19A C18A C17A 104.61(12) . . ?
O2A C18A C17A 127.17(15) . . ?
O2A C18A C19A 128.21(15) . . ?
C20A C19A C18A 129.82(14) . . ?
C20A C19A C24A 121.44(15) . . ?
C24A C19A C18A 108.73(14) . . ?
C19A C20A H20A 121.0 . . ?
C21A C20A C19A 117.93(15) . . ?
C21A C20A H20A 121.0 . . ?
C20A C21A H21A 119.9 . . ?
C20A C21A C22A 120.26(16) . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A H22A 118.8 . . ?
C23A C22A C21A 122.32(16) . . ?
C23A C22A H22A 118.8 . . ?
C22A C23A H23A 121.4 . . ?
C22A C23A C24A 117.19(15) . . ?
C24A C23A H23A 121.4 . . ?
C19A C24A N2A 109.46(13) . . ?
C23A C24A C19A 120.86(15) . . ?
C23A C24A N2A 129.64(14) . . ?
C26A C25A C9A 111.88(12) . . ?
N2A C25A C9A 112.40(12) . . ?
N2A C25A C26A 109.71(12) . . ?
N2A C25A N4A 110.09(12) . . ?
N4A C25A C9A 110.34(11) . . ?
N4A C25A C26A 101.94(11) . . ?
C27A C26A C25A 105.90(12) . . ?
O4A C26A C25A 122.94(14) . . ?
O4A C26A C27A 131.05(15) . . ?
C28A C27A C26A 131.16(15) . . ?
C28A C27A C32A 120.73(15) . . ?
C32A C27A C26A 108.11(13) . . ?
C27A C28A H28A 120.8 . . ?
C29A C28A C27A 118.34(15) . . ?
C29A C28A H28A 120.8 . . ?
C28A C29A H29A 119.9 . . ?
C28A C29A C30A 120.19(15) . . ?
C30A C29A H29A 119.9 . . ?
C29A C30A H30A 118.9 . . ?
C31A C30A C29A 122.28(15) . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A H31A 121.5 . . ?
C32A C31A C30A 116.97(15) . . ?
C32A C31A H31A 121.5 . . ?
C27A C32A N4A 111.14(13) . . ?
C31A C32A C27A 121.45(14) . . ?
C31A C32A N4A 127.40(14) . . ?
C42A C33A C34A 122.55(14) . . ?
C42A C33A N3A 117.47(13) . . ?
N3A C33A C34A 119.87(14) . . ?
C35A C34A C33A 115.90(14) . . ?
O5A C34A C33A 120.89(14) . . ?
O5A C34A C35A 123.20(14) . . ?
C36A C35A C34A 118.39(15) . . ?
C36A C35A C40A 119.92(15) . . ?
C40A C35A C34A 121.66(14) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.10(16) . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 119.9 . . ?
C38A C37A C36A 120.15(16) . . ?
C38A C37A H37A 119.9 . . ?
C37A C38A H38A 119.8 . . ?
C37A C38A C39A 120.40(16) . . ?
C39A C38A H38A 119.8 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 119.96(17) . . ?
C40A C39A H39A 120.0 . . ?
C35A C40A C41A 121.14(14) . . ?
C39A C40A C35A 119.46(15) . . ?
C39A C40A C41A 119.39(15) . . ?
C42A C41A C40A 115.42(14) . . ?
O6A C41A C40A 124.02(14) . . ?
O6A C41A C42A 120.53(14) . . ?
C33A C42A C41A 123.09(14) . . ?
C33A C42A N4A 117.09(13) . . ?
N4A C42A C41A 119.80(14) . . ?
C1A N1A C8A 108.30(12) . . ?
C1A N1A C9A 120.44(12) . . ?
C8A N1A C9A 120.43(12) . . ?
C17A N2A C24A 108.51(12) . . ?
C17A N2A C25A 119.87(12) . . ?
C24A N2A C25A 120.85(12) . . ?
C16A N3A C9A 109.47(12) . . ?
C16A N3A C33A 121.47(12) . . ?
C33A N3A C9A 118.06(12) . . ?
C32A N4A C25A 109.10(12) . . ?
C42A N4A C25A 117.74(12) . . ?
C42A N4A C32A 120.96(12) . . ?
C63 C62 H62 119.5 . . ?
C63 C62 C67 121.0(10) . . ?
C67 C62 H62 119.5 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(13) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(15) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(18) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.2(14) . . ?
C67 C66 H66 119.4 . . ?
C62 C67 C68 122.3(7) . . ?
C66 C67 C62 116.8(10) . . ?
C66 C67 C68 120.9(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C48 119.29(18) . . ?
C48 C43 H43 120.4 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.99(18) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.45(18) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 117.66(17) . . ?
C45 C46 C49 122.1(2) . . ?
C47 C46 C49 120.3(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.63(18) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 120.97(19) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C60 121.1 . . ?
C60 C55 H55 119.5 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.4 . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.1 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C61 121.0 . . ?
C59 C60 C61 120.9 . . ?
C59 C60 C55 118.1 . . ?
C70 C69 H69 119.4 . . ?
C74 C69 H69 119.4 . . ?
C74 C69 C70 121.1(12) . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(12) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(17) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120(2) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.7(19) . . ?
C74 C73 H73 119.1 . . ?
C69 C74 C73 117.7(13) . . ?
C69 C74 C75 122.2(12) . . ?
C73 C74 C75 120.1(12) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C51 C50 H50 120.2 . . ?
C51 C50 H50 120.2 2_755 . ?
C51 C50 C51 119.7(3) . 2_755 ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.09(19) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C52 117.8(3) . 2_755 ?
C52 C53 C54 121.11(13) 2_755 . ?
C52 C53 C54 121.11(13) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_cu_rh220_0m
_database_code_depnum_ccdc_archive 'CCDC 1950568'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
rhicks@uvic.ca
dillonh@uvic.ca
hjhong@uvic.ca
_chemical_name_common            'cis,cis-indigo dimer'
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C32 H18 N4 O4), 4(H2 O)'
_chemical_formula_sum            'C256 H152 N32 O36'
_chemical_formula_weight         4252.09
_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 0.0181 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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.7629(15)
_cell_length_b                   10.8917(6)
_cell_length_c                   17.5795(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.574(4)
_cell_angle_gamma                90
_cell_volume                     4872.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    90
_cell_measurement_theta_max      55.946
_cell_measurement_theta_min      3.474
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0731 before and 0.0647 after correction. The Ratio of minimum to maximum transmission is 0.8945. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        56.030
_diffrn_reflns_theta_max         56.030
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2517
_reflns_number_total             3176
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.180
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00024(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   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+3.6742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C4(H4), C15'(H15'), C12'(H12'), C6(H6), C5(H5), C15(H15),
 C14'(H14'), C14(H14), C13'(H13'), C7'(H7'), C6'(H6'), C13(H13), C5'(H5')
;
_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
O2 O 0.71116(6) 0.64277(15) 0.74971(9) 0.0279(4) Uani 1 1 d . . . . .
O2' O 0.64999(6) 0.80555(15) 0.59288(9) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.53116(6) 0.47946(15) 0.39169(9) 0.0313(4) Uani 1 1 d . . . . .
O1' O 0.46686(6) 0.68758(16) 0.39427(10) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.61519(7) 0.54470(17) 0.59909(10) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.58775(8) 0.51111(19) 0.71166(12) 0.0258(5) Uani 1 1 d . . . . .
N2' N 0.60267(8) 0.76247(18) 0.74997(11) 0.0233(5) Uani 1 1 d . . . . .
N1' N 0.54921(7) 0.73240(18) 0.60423(11) 0.0256(5) Uani 1 1 d . . . . .
C9' C 0.60122(8) 0.7218(2) 0.67159(13) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.64146(9) 0.4468(2) 0.58077(13) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.67178(9) 0.4980(2) 0.81257(13) 0.0237(6) Uani 1 1 d . . . . .
C9 C 0.61870(8) 0.5856(2) 0.67940(13) 0.0227(6) Uani 1 1 d . . . . .
C11' C 0.65501(8) 0.9022(2) 0.72001(14) 0.0236(6) Uani 1 1 d . . . . .
C3 C 0.61484(8) 0.4139(2) 0.49685(13) 0.0227(6) Uani 1 1 d . . . . .
C16 C 0.62018(9) 0.4561(2) 0.78526(13) 0.0250(6) Uani 1 1 d . . . . .
C8' C 0.51278(8) 0.8306(2) 0.58922(14) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.56945(8) 0.5728(2) 0.52872(13) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.56680(9) 0.4875(2) 0.46149(14) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.67493(9) 0.5809(2) 0.75059(13) 0.0228(6) Uani 1 1 d . . . . .
C16' C 0.63132(8) 0.8705(2) 0.77404(14) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.68737(9) 0.3872(2) 0.63024(14) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.7047 0.4056 0.6877 0.031 Uiso 1 1 calc R . . . .
C1' C 0.53790(9) 0.6662(2) 0.53174(13) 0.0251(6) Uani 1 1 d . . . . .
C2' C 0.48953(9) 0.7203(2) 0.46658(15) 0.0274(6) Uani 1 1 d . . . . .
C10' C 0.63985(8) 0.8113(2) 0.65398(14) 0.0249(6) Uani 1 1 d . . . . .
C3' C 0.47584(9) 0.8227(2) 0.50755(15) 0.0291(6) Uani 1 1 d . . . . .
C12 C 0.71005(10) 0.4609(2) 0.88885(14) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.7451 0.4900 0.9072 0.037 Uiso 1 1 calc R . . . .
C4 C 0.63488(9) 0.3270(2) 0.46104(14) 0.0289(6) Uani 1 1 d . . . . .
H4 H 0.6169 0.3061 0.4041 0.035 Uiso 1 1 calc R . . . .
C15' C 0.63903(9) 0.9422(2) 0.84311(14) 0.0277(6) Uani 1 1 d . . . . .
H15' H 0.6233 0.9215 0.8805 0.033 Uiso 1 1 calc R . . . .
C12' C 0.68593(9) 1.0070(2) 0.73335(14) 0.0293(6) Uani 1 1 d . . . . .
H12' H 0.7016 1.0284 0.6960 0.035 Uiso 1 1 calc R . . . .
C6 C 0.70720(9) 0.2998(2) 0.59302(14) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.7390 0.2588 0.6256 0.037 Uiso 1 1 calc R . . . .
C5 C 0.68183(9) 0.2705(2) 0.50933(14) 0.0301(6) Uani 1 1 d . . . . .
H5 H 0.6968 0.2116 0.4853 0.036 Uiso 1 1 calc R . . . .
C15 C 0.60606(10) 0.3722(2) 0.83276(14) 0.0302(6) Uani 1 1 d . . . . .
H15 H 0.5714 0.3398 0.8137 0.036 Uiso 1 1 calc R . . . .
C14' C 0.67042(10) 1.0450(2) 0.85563(15) 0.0334(6) Uani 1 1 d . . . . .
H14' H 0.6765 1.0945 0.9031 0.040 Uiso 1 1 calc R . . . .
C14 C 0.64406(11) 0.3380(2) 0.90820(15) 0.0350(7) Uani 1 1 d . . . . .
H14 H 0.6349 0.2830 0.9422 0.042 Uiso 1 1 calc R . . . .
C13' C 0.69352(10) 1.0789(2) 0.80139(16) 0.0341(6) Uani 1 1 d . . . . .
H13' H 0.7143 1.1512 0.8114 0.041 Uiso 1 1 calc R . . . .
C7' C 0.51020(9) 0.9238(2) 0.64122(15) 0.0311(6) Uani 1 1 d . . . . .
H7' H 0.5355 0.9306 0.6967 0.037 Uiso 1 1 calc R . . . .
C4' C 0.43403(10) 0.9053(3) 0.47613(18) 0.0342(7) Uani 1 1 d . . . . .
C6' C 0.46900(10) 1.0071(2) 0.60866(17) 0.0359(7) Uani 1 1 d . . . . .
H6' H 0.4665 1.0724 0.6427 0.043 Uiso 1 1 calc R . . . .
C13 C 0.69568(11) 0.3810(2) 0.93672(15) 0.0362(7) Uani 1 1 d . . . . .
H13 H 0.7209 0.3552 0.9892 0.043 Uiso 1 1 calc R . . . .
C5' C 0.43142(10) 0.9977(3) 0.52804(17) 0.0379(7) Uani 1 1 d . . . . .
H5' H 0.4035 1.0556 0.5083 0.046 Uiso 1 1 calc R . . . .
O3 O 0.5000 0.3189(2) 0.2500 0.0297(6) Uani 1 2 d S T P . .
H3 H 0.5094(13) 0.366(3) 0.2952(18) 0.080(11) Uiso 1 1 d . . . . .
H4' H 0.4114(10) 0.889(2) 0.4167(16) 0.046(8) Uiso 1 1 d . . . . .
H2' H 0.5756(9) 0.747(2) 0.7615(13) 0.023(6) Uiso 1 1 d . . . . .
H2 H 0.5594(11) 0.473(2) 0.6754(16) 0.045(8) 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
O2 C10 1.216(3) . ?
O2' C10' 1.216(3) . ?
O1 C2 1.233(3) . ?
O1' C2' 1.224(3) . ?
N1 C8 1.400(3) . ?
N1 C9 1.446(3) . ?
N1 C1 1.407(3) . ?
N2 C9 1.452(3) . ?
N2 C16 1.383(3) . ?
N2 H2 0.89(3) . ?
N2' C9' 1.433(3) . ?
N2' C16' 1.389(3) . ?
N2' H2' 0.87(2) . ?
N1' C9' 1.460(3) . ?
N1' C8' 1.422(3) . ?
N1' C1' 1.387(3) . ?
C9' C9 1.550(3) . ?
C9' C10' 1.569(3) . ?
C8 C3 1.407(3) . ?
C8 C7 1.384(3) . ?
C11 C16 1.393(3) . ?
C11 C10 1.444(3) . ?
C11 C12 1.397(3) . ?
C9 C10 1.563(3) . ?
C11' C16' 1.398(3) . ?
C11' C10' 1.454(3) . ?
C11' C12' 1.390(3) . ?
C3 C2 1.464(3) . ?
C3 C4 1.371(3) . ?
C16 C15 1.396(3) . ?
C8' C3' 1.394(3) . ?
C8' C7' 1.388(3) . ?
C1 C2 1.482(3) . ?
C1 C1' 1.357(3) . ?
C16' C15' 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(3) . ?
C1' C2' 1.494(3) . ?
C2' C3' 1.458(4) . ?
C3' C4' 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C15' H15' 0.9500 . ?
C15' C14' 1.381(3) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.374(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.375(3) . ?
C14' H14' 0.9500 . ?
C14' C13' 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C13' H13' 0.9500 . ?
C7' H7' 0.9500 . ?
C7' C6' 1.391(3) . ?
C4' C5' 1.380(4) . ?
C4' H4' 1.00(3) . ?
C6' H6' 0.9500 . ?
C6' C5' 1.387(4) . ?
C13 H13 0.9500 . ?
C5' H5' 0.9500 . ?
O3 H3 0.89(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C9 128.39(18) . . ?
C8 N1 C1 109.48(18) . . ?
C1 N1 C9 118.43(18) . . ?
C9 N2 H2 118.3(17) . . ?
C16 N2 C9 109.99(19) . . ?
C16 N2 H2 121.4(17) . . ?
C9' N2' H2' 117.9(15) . . ?
C16' N2' C9' 110.33(18) . . ?
C16' N2' H2' 122.7(15) . . ?
C8' N1' C9' 127.53(19) . . ?
C1' N1' C9' 119.42(18) . . ?
C1' N1' C8' 109.73(18) . . ?
N2' C9' N1' 113.20(18) . . ?
N2' C9' C9 108.87(17) . . ?
N2' C9' C10' 103.83(18) . . ?
N1' C9' C9 108.69(18) . . ?
N1' C9' C10' 108.85(17) . . ?
C9 C9' C10' 113.43(17) . . ?
N1 C8 C3 109.38(19) . . ?
C7 C8 N1 130.2(2) . . ?
C7 C8 C3 120.3(2) . . ?
C16 C11 C10 107.99(19) . . ?
C16 C11 C12 121.2(2) . . ?
C12 C11 C10 130.8(2) . . ?
N1 C9 N2 112.97(18) . . ?
N1 C9 C9' 108.16(17) . . ?
N1 C9 C10 115.31(18) . . ?
N2 C9 C9' 110.85(18) . . ?
N2 C9 C10 103.10(17) . . ?
C9' C9 C10 106.22(18) . . ?
C16' C11' C10' 108.1(2) . . ?
C12' C11' C16' 121.0(2) . . ?
C12' C11' C10' 131.0(2) . . ?
C8 C3 C2 108.2(2) . . ?
C4 C3 C8 121.2(2) . . ?
C4 C3 C2 130.6(2) . . ?
N2 C16 C11 112.1(2) . . ?
N2 C16 C15 127.6(2) . . ?
C11 C16 C15 120.3(2) . . ?
C3' C8' N1' 108.7(2) . . ?
C7' C8' N1' 130.4(2) . . ?
C7' C8' C3' 120.9(2) . . ?
N1 C1 C2 107.69(19) . . ?
C1' C1 N1 119.9(2) . . ?
C1' C1 C2 132.4(2) . . ?
O1 C2 C3 128.0(2) . . ?
O1 C2 C1 127.0(2) . . ?
C3 C2 C1 104.98(19) . . ?
O2 C10 C11 131.0(2) . . ?
O2 C10 C9 122.5(2) . . ?
C11 C10 C9 106.4(2) . . ?
N2' C16' C11' 111.7(2) . . ?
C15' C16' N2' 127.8(2) . . ?
C15' C16' C11' 120.4(2) . . ?
C8 C7 H7 121.2 . . ?
C8 C7 C6 117.7(2) . . ?
C6 C7 H7 121.2 . . ?
N1' C1' C2' 107.6(2) . . ?
C1 C1' N1' 120.9(2) . . ?
C1 C1' C2' 131.5(2) . . ?
O1' C2' C1' 127.7(2) . . ?
O1' C2' C3' 127.5(2) . . ?
C3' C2' C1' 104.8(2) . . ?
O2' C10' C9' 124.1(2) . . ?
O2' C10' C11' 130.2(2) . . ?
C11' C10' C9' 105.54(18) . . ?
C8' C3' C2' 109.0(2) . . ?
C8' C3' C4' 121.4(2) . . ?
C4' C3' C2' 129.6(2) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C16' C15' H15' 121.2 . . ?
C14' C15' C16' 117.5(2) . . ?
C14' C15' H15' 121.2 . . ?
C11' C12' H12' 120.5 . . ?
C13' C12' C11' 119.0(2) . . ?
C13' C12' H12' 120.5 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C16 C15 H15 121.2 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 H15 121.2 . . ?
C15' C14' H14' 118.7 . . ?
C15' C14' C13' 122.6(2) . . ?
C13' C14' H14' 118.7 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.5(2) . . ?
C13 C14 H14 118.8 . . ?
C12' C13' C14' 119.5(2) . . ?
C12' C13' H13' 120.3 . . ?
C14' C13' H13' 120.3 . . ?
C8' C7' H7' 121.4 . . ?
C8' C7' C6' 117.2(2) . . ?
C6' C7' H7' 121.4 . . ?
C3' C4' H4' 112.2(15) . . ?
C5' C4' C3' 117.6(3) . . ?
C5' C4' H4' 130.1(15) . . ?
C7' C6' H6' 119.0 . . ?
C5' C6' C7' 122.1(3) . . ?
C5' C6' H6' 119.0 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C4' C5' C6' 120.8(2) . . ?
C4' C5' H5' 119.6 . . ?
C6' C5' H5' 119.6 . . ?

_olex2_submission_original_sample_id rh220/EH-253-71
_olex2_submission_special_instructions 'No special instructions were received'
