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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2_BuOH_14srv253
_database_code_depnum_ccdc_archive 'CCDC 1817000'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2014-11-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.18 svn.r3084 for OlexSys, GUI svn.r4945)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H30 N8 O4, C4 H10 O'
_chemical_formula_sum            'C30 H40 N8 O5'
_chemical_formula_weight         592.70
_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 0.0010 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   16.066(5)
_cell_length_b                   16.264(5)
_cell_length_c                   25.721(8)
_cell_angle_alpha                95.908(4)
_cell_angle_beta                 98.689(3)
_cell_angle_gamma                94.564(4)
_cell_volume                     6577(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.5729.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2242
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  DLS
_diffrn_measurement_method       ω-scan
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.68890
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                10164
_reflns_number_total             24292
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.30C (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1560
_refine_ls_number_reflns         24292
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The structure contains a severely disordered solvent molecule (butanol). Its 
contribution to the structural factors was taken into account by applying 
MASK procedure of OLEX2 program package. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C23S-C22S \\sim C21S-C22S \\sim C21S-C22S
 with sigma of 0.005
 C31S-C32S \\sim C33S-C32S \\sim C33K-C32K \\sim C33K-C34K \\sim C33S-C34S
 with sigma of 0.005
 C21S-C22K \\sim C21S-C22S \\sim C23K-C22K \\sim C23S-C22S \\sim C23K-C24K
\\sim C23S-C24S
 with sigma of 0.005
3. Others
 Fixed Sof: C4CB(0.6) H4CB(0.6) C5CB(0.6) H5CB(0.6) C6CB(0.6) H6CB(0.6)
 C22S(0.7) H22A(0.7) H22B(0.7) C23S(0.7) H23D(0.7) H23E(0.7) H4SA(0.5) H4S(0.5)
 C32K(0.5) H32A(0.5) H32B(0.5) C33S(0.5) H33A(0.5) H33B(0.5) C34K(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C33K(0.5) H33C(0.5) H33D(0.5) C6CA(0.4)
 H6CA(0.4) C5CA(0.4) H5CA(0.4) C4CA(0.4) H4CA(0.4) C24K(0.3) H24D(0.3)
 H24E(0.3) H24F(0.3) C34S(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C32S(0.5)
 H32C(0.5) H32D(0.5) C23K(0.3) H23F(0.3) H23G(0.3) C22K(0.3) H22C(0.3)
 H22D(0.3) C24S(0.7) H24G(0.7) H24H(0.7) H24I(0.7)
4.a Riding coordinates:
 N2B(H2B), N6B(H6B)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C11S(H11A,H11B), C12S(H12A,
 H12B), C13S(H13D,H13E), C21S(H21A,H21B), C22S(H22A,H22B), C23S(H23D,H23E),
 C31S(H31A,H31B), C32K(H32A,H32B), C33S(H33A,H33B), C33K(H33C,H33D), C32S(H32C,
 H32D), C23K(H23F,H23G), C22K(H22C,H22D)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5), N6(H6), N7(H7), C2(H2A), C4(H4), C5(H5A),
 C6(H6A), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), N1A(H1A), N2A(H2AA), N3A(H3A), N5A(H5AA), N6A(H6AA), N7A(H7A),
 C2A(H2AB), C4A(H4A), C5A(H5AB), C6A(H6AB), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), N1B(H1B), N3B(H3B),
  N5B(H5B), N7B(H7B), C2B(H2BA), C4B(H4B), C5B(H5BA), C6B(H6BA), C13B(H13B),
 C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), N1C(H1C), N2C(H2C), N3C(H3C), N5C(H5C), N6C(H6C), N7C(H7C),
 C2C(H2CA), C4CB(H4CB), C5CB(H5CB), C6CB(H6CB), C13C(H13C), C14C(H14C),
 C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C), C25C(H25C), C26C(H26C),
 C6CA(H6CA), C5CA(H5CA), C4CA(H4CA)
4.d Tetrahedral OH refined with riding coordinates:
 O4S(H4SA), O4S(H4S)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18D,H18E,H18F), C19(H19D,H19E,H19F),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C18A(H18G,H18H,H18I), C19A(H19G,H19H,
 H19I), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C18B(H18J,H18K,H18L),
 C19B(H19J,H19K,H19L), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C18C(H18A,H18B,
 H18C), C19C(H19A,H19B,H19C), C4S(H4SB,H4SC,H4SD), C14S(H14D,H14E,H14F),
 C34K(H34A,H34B,H34C), C24K(H24D,H24E,H24F), C34S(H34D,H34E,H34F), C24S(H24G,
 H24H,H24I)
4.f Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S), O3S(H3S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.74059(17) 0.44760(17) 0.62821(12) 0.0435(8) Uani 1 d . . .
O2 O 0.89425(19) 0.35541(19) 0.70011(12) 0.0477(8) Uani 1 d . . .
O3 O 0.77465(17) 0.08533(16) 0.66494(11) 0.0398(7) Uani 1 d . . .
O4 O 0.82366(18) 0.19339(18) 0.56840(12) 0.0432(8) Uani 1 d . . .
N1 N 0.7047(2) 0.3208(2) 0.58112(14) 0.0413(10) Uani 1 d . . .
H1 H 0.7187 0.2863 0.5560 0.050 Uiso 1 calc . . R
N2 N 0.8429(2) 0.3742(2) 0.59819(14) 0.0406(9) Uani 1 d . . .
H2 H 0.8548 0.3360 0.5743 0.049 Uiso 1 calc . . R
N3 N 0.9061(2) 0.4281(2) 0.63122(15) 0.0383(9) Uani 1 d . . .
H3 H 0.9316 0.4701 0.6189 0.046 Uiso 1 calc . . R
N4 N 1.1142(2) 0.5847(2) 0.78394(19) 0.0564(12) Uani 1 d . . .
N5 N 0.8407(2) 0.1953(2) 0.72454(13) 0.0354(9) Uani 1 d . . .
H5 H 0.8873 0.2294 0.7328 0.042 Uiso 1 calc . . R
N6 N 0.9058(2) 0.1436(2) 0.65755(14) 0.0398(9) Uani 1 d . . .
H6 H 0.9526 0.1733 0.6735 0.048 Uiso 1 calc . . R
N7 N 0.9013(2) 0.0999(2) 0.60688(14) 0.0357(9) Uani 1 d . . .
H7 H 0.9277 0.0549 0.6026 0.043 Uiso 1 calc . . R
N8 N 0.8249(2) -0.0238(2) 0.41519(15) 0.0450(10) Uani 1 d . . .
C1 C 0.6298(3) 0.3051(3) 0.6566(2) 0.0508(13) Uani 1 d . . .
C2 C 0.6929(3) 0.2622(3) 0.68010(19) 0.0400(12) Uani 1 d . . .
H2A H 0.7296 0.2374 0.6587 0.048 Uiso 1 calc . . R
C3 C 0.7053(3) 0.2534(3) 0.7336(2) 0.0439(12) Uani 1 d . . .
C4 C 0.6498(3) 0.2890(4) 0.7642(2) 0.0643(16) Uani 1 d . . .
H4 H 0.6554 0.2828 0.8008 0.077 Uiso 1 calc . . R
C5 C 0.5872(4) 0.3330(4) 0.7413(3) 0.085(2) Uani 1 d . . .
H5A H 0.5500 0.3577 0.7624 0.102 Uiso 1 calc . . R
C6 C 0.5781(3) 0.3414(4) 0.6878(3) 0.0711(17) Uani 1 d . . .
H6A H 0.5354 0.3729 0.6726 0.085 Uiso 1 calc . . R
C7 C 0.6196(3) 0.3081(3) 0.5962(2) 0.0511(14) Uani 1 d . . .
C8 C 0.5646(3) 0.3745(3) 0.5759(2) 0.0646(16) Uani 1 d . . .
H8A H 0.5867 0.4289 0.5952 0.097 Uiso 1 calc . . GR
H8B H 0.5063 0.3612 0.5816 0.097 Uiso 1 calc . . GR
H8C H 0.5656 0.3760 0.5380 0.097 Uiso 1 calc . . GR
C9 C 0.5823(3) 0.2215(3) 0.5680(2) 0.0698(17) Uani 1 d . . .
H9A H 0.5801 0.2210 0.5297 0.105 Uiso 1 calc . . GR
H9B H 0.5251 0.2093 0.5759 0.105 Uiso 1 calc . . GR
H9C H 0.6182 0.1793 0.5807 0.105 Uiso 1 calc . . GR
C10 C 0.7613(3) 0.3847(3) 0.60533(18) 0.0384(11) Uani 1 d . . .
C11 C 0.9271(3) 0.4147(3) 0.68148(19) 0.0396(11) Uani 1 d . . .
C12 C 0.9934(3) 0.4768(3) 0.71584(19) 0.0411(12) Uani 1 d . . .
C13 C 1.0049(3) 0.4733(3) 0.7703(2) 0.0473(13) Uani 1 d . . .
H13 H 0.9716 0.4334 0.7849 0.057 Uiso 1 calc . . R
C14 C 1.0651(3) 0.5283(3) 0.8029(2) 0.0578(15) Uani 1 d . . .
H14 H 1.0719 0.5262 0.8400 0.069 Uiso 1 calc . . R
C15 C 1.1036(3) 0.5868(3) 0.7315(2) 0.0487(13) Uani 1 d . . .
H15 H 1.1386 0.6265 0.7180 0.058 Uiso 1 calc . . R
C16 C 1.0442(2) 0.5342(3) 0.69557(19) 0.0410(12) Uani 1 d . . .
H16 H 1.0387 0.5376 0.6586 0.049 Uiso 1 calc . . R
C17 C 0.7764(3) 0.2054(3) 0.75907(17) 0.0378(11) Uani 1 d . . .
C18 C 0.8258(3) 0.2581(3) 0.80933(17) 0.0440(12) Uani 1 d . . .
H18D H 0.8712 0.2275 0.8253 0.066 Uiso 1 calc . . GR
H18E H 0.7873 0.2697 0.8347 0.066 Uiso 1 calc . . GR
H18F H 0.8501 0.3106 0.7998 0.066 Uiso 1 calc . . GR
C19 C 0.7409(3) 0.1228(3) 0.77411(18) 0.0461(12) Uani 1 d . . .
H19D H 0.7081 0.0897 0.7426 0.069 Uiso 1 calc . . GR
H19E H 0.7043 0.1333 0.8008 0.069 Uiso 1 calc . . GR
H19F H 0.7877 0.0924 0.7886 0.069 Uiso 1 calc . . GR
C20 C 0.8358(3) 0.1385(2) 0.68096(17) 0.0360(11) Uani 1 d . . .
C21 C 0.8564(3) 0.1279(3) 0.56556(18) 0.0351(11) Uani 1 d . . .
C22 C 0.8482(3) 0.0725(2) 0.51345(17) 0.0349(11) Uani 1 d . . .
C23 C 0.7908(3) 0.0913(3) 0.47205(18) 0.0425(12) Uani 1 d . . .
H23 H 0.7585 0.1373 0.4761 0.051 Uiso 1 calc . . R
C24 C 0.7814(3) 0.0408(3) 0.42391(19) 0.0512(13) Uani 1 d . . .
H24 H 0.7413 0.0535 0.3955 0.061 Uiso 1 calc . . R
C25 C 0.8813(3) -0.0388(3) 0.45586(19) 0.0449(12) Uani 1 d . . .
H25 H 0.9150 -0.0834 0.4504 0.054 Uiso 1 calc . . R
C26 C 0.8940(3) 0.0061(3) 0.50536(18) 0.0402(11) Uani 1 d . . .
H26 H 0.9338 -0.0087 0.5333 0.048 Uiso 1 calc . . R
O1A O 0.14625(16) -0.11079(18) 0.90119(11) 0.0355(7) Uani 1 d . . .
O2A O 0.29687(18) 0.02098(17) 0.96684(12) 0.0440(8) Uani 1 d . . .
O3A O 0.19978(18) 0.27704(18) 0.91438(12) 0.0419(8) Uani 1 d . . .
O4A O 0.24707(18) 0.12160(18) 0.82711(12) 0.0470(8) Uani 1 d . . .
N1A N 0.11093(19) -0.0120(2) 0.84577(13) 0.0331(8) Uani 1 d . . .
H1A H 0.1294 0.0141 0.8208 0.040 Uiso 1 calc . . R
N2A N 0.2473(2) -0.0406(2) 0.86364(14) 0.0343(9) Uani 1 d . . .
H2AA H 0.2576 -0.0122 0.8376 0.041 Uiso 1 calc . . R
N3A N 0.31274(19) -0.0698(2) 0.89636(14) 0.0362(9) Uani 1 d . . .
H3A H 0.3411 -0.1094 0.8839 0.043 Uiso 1 calc . . R
N4A N 0.5354(2) -0.1309(2) 1.04510(16) 0.0460(10) Uani 1 d . . .
N5A N 0.2461(2) 0.1958(2) 0.97878(14) 0.0370(9) Uani 1 d . . .
H5AA H 0.2881 0.1670 0.9898 0.044 Uiso 1 calc . . R
N6A N 0.3245(2) 0.2199(2) 0.91481(15) 0.0428(10) Uani 1 d . . .
H6AA H 0.3669 0.2006 0.9342 0.051 Uiso 1 calc . . R
N7A N 0.3306(2) 0.2373(2) 0.86411(15) 0.0397(9) Uani 1 d . . .
H7A H 0.3605 0.2828 0.8593 0.048 Uiso 1 calc . . R
N8A N 0.3157(3) 0.2460(3) 0.66637(16) 0.0595(12) Uani 1 d . . .
C1A C 0.0221(3) 0.0455(3) 0.90865(18) 0.0391(11) Uani 1 d . . .
C2A C 0.0945(3) 0.0982(3) 0.93412(18) 0.0387(11) Uani 1 d . . .
H2AB H 0.1438 0.1006 0.9179 0.046 Uiso 1 calc . . R
C3A C 0.0956(3) 0.1460(3) 0.98150(18) 0.0388(11) Uani 1 d . . .
C4A C 0.0230(3) 0.1413(3) 1.0054(2) 0.0490(13) Uani 1 d . . .
H4A H 0.0221 0.1740 1.0381 0.059 Uiso 1 calc . . R
C5A C -0.0478(3) 0.0886(3) 0.9814(2) 0.0550(14) Uani 1 d . . .
H5AB H -0.0967 0.0848 0.9981 0.066 Uiso 1 calc . . R
C6A C -0.0478(3) 0.0417(3) 0.9336(2) 0.0445(12) Uani 1 d . . .
H6AB H -0.0968 0.0063 0.9176 0.053 Uiso 1 calc . . R
C7A C 0.0236(2) -0.0025(3) 0.85416(18) 0.0371(11) Uani 1 d . . .
C8A C -0.0283(3) -0.0869(3) 0.8451(2) 0.0507(13) Uani 1 d . . .
H8AA H -0.0234 -0.1149 0.8102 0.076 Uiso 1 calc . . GR
H8AB H -0.0878 -0.0792 0.8466 0.076 Uiso 1 calc . . GR
H8AC H -0.0071 -0.1209 0.8726 0.076 Uiso 1 calc . . GR
C9A C -0.0115(3) 0.0512(3) 0.8122(2) 0.0537(14) Uani 1 d . . .
H9AA H 0.0236 0.1044 0.8168 0.081 Uiso 1 calc . . GR
H9AB H -0.0697 0.0612 0.8161 0.081 Uiso 1 calc . . GR
H9AC H -0.0109 0.0225 0.7769 0.081 Uiso 1 calc . . GR
C10A C 0.1655(2) -0.0576(3) 0.87320(18) 0.0349(11) Uani 1 d . . .
C11A C 0.3326(3) -0.0364(3) 0.94793(18) 0.0374(11) Uani 1 d . . .
C12A C 0.4030(3) -0.0725(2) 0.97995(18) 0.0371(11) Uani 1 d . . .
C13A C 0.4148(3) -0.0546(3) 1.03475(19) 0.0426(12) Uani 1 d . . .
H13A H 0.3776 -0.0215 1.0510 0.051 Uiso 1 calc . . R
C14A C 0.4807(3) -0.0851(3) 1.06554(19) 0.0456(13) Uani 1 d . . .
H14A H 0.4873 -0.0729 1.1029 0.055 Uiso 1 calc . . R
C15A C 0.5245(3) -0.1490(3) 0.9919(2) 0.0461(13) Uani 1 d . . .
H15A H 0.5635 -0.1813 0.9768 0.055 Uiso 1 calc . . R
C16A C 0.4588(3) -0.1224(3) 0.95880(19) 0.0426(12) Uani 1 d . . .
H16A H 0.4518 -0.1381 0.9217 0.051 Uiso 1 calc . . R
C17A C 0.1771(3) 0.1984(3) 1.01069(18) 0.0442(12) Uani 1 d . . .
C18A C 0.2091(3) 0.1618(3) 1.06128(19) 0.0583(14) Uani 1 d . . .
H18G H 0.2204 0.1041 1.0524 0.087 Uiso 1 calc . . GR
H18H H 0.1662 0.1634 1.0846 0.087 Uiso 1 calc . . GR
H18I H 0.2614 0.1942 1.0794 0.087 Uiso 1 calc . . GR
C19A C 0.1603(3) 0.2914(3) 1.0243(2) 0.0612(15) Uani 1 d . . .
H19G H 0.2124 0.3231 1.0431 0.092 Uiso 1 calc . . GR
H19H H 0.1162 0.2939 1.0467 0.092 Uiso 1 calc . . GR
H19I H 0.1416 0.3151 0.9915 0.092 Uiso 1 calc . . GR
C20A C 0.2519(3) 0.2328(3) 0.93447(19) 0.0381(11) Uani 1 d . . .
C21A C 0.2913(3) 0.1856(3) 0.82211(19) 0.0404(12) Uani 1 d . . .
C22A C 0.3028(3) 0.2089(3) 0.76926(19) 0.0399(11) Uani 1 d . . .
C23A C 0.3577(3) 0.2746(3) 0.76033(19) 0.0462(12) Uani 1 d . . .
H23A H 0.3926 0.3078 0.7893 0.055 Uiso 1 calc . . R
C24A C 0.3612(3) 0.2909(3) 0.7096(2) 0.0575(14) Uani 1 d . . .
H24A H 0.3981 0.3369 0.7045 0.069 Uiso 1 calc . . R
C25A C 0.2636(3) 0.1819(3) 0.6758(2) 0.0542(14) Uani 1 d . . .
H25A H 0.2305 0.1491 0.6460 0.065 Uiso 1 calc . . R
C26A C 0.2548(3) 0.1605(3) 0.7244(2) 0.0433(12) Uani 1 d . . .
H26A H 0.2173 0.1141 0.7282 0.052 Uiso 1 calc . . R
O1B O -0.06239(19) 0.57723(18) 0.59096(12) 0.0416(8) Uani 1 d . . .
O2B O -0.11181(19) 0.72402(18) 0.70258(13) 0.0526(9) Uani 1 d . . .
O3B O -0.02413(17) 0.95672(18) 0.63018(12) 0.0401(8) Uani 1 d . . .
O4B O -0.19830(19) 0.80857(18) 0.57495(12) 0.0480(8) Uani 1 d . . .
N1B N -0.1016(2) 0.6794(2) 0.54134(14) 0.0402(9) Uani 1 d . . .
H1B H -0.1453 0.7057 0.5297 0.048 Uiso 1 calc . . R
N2B N -0.1771(2) 0.6456(2) 0.60562(16) 0.0435(10) Uani 1 d . . .
H2B H -0.2237 0.6351 0.5837 0.052 Uiso 1 d . . R
N3B N -0.1811(2) 0.6095(2) 0.65230(15) 0.0398(9) Uani 1 d . . .
H3B H -0.2060 0.5590 0.6510 0.048 Uiso 1 calc . . R
N4B N -0.1550(4) 0.5372(3) 0.8409(2) 0.0861(16) Uani 1 d . . .
N5B N -0.0021(2) 0.8679(2) 0.69345(13) 0.0351(9) Uani 1 d . . .
H5B H -0.0274 0.8426 0.7163 0.042 Uiso 1 calc . . R
N6B N -0.1352(2) 0.9036(2) 0.66755(15) 0.0460(10) Uani 1 d . . .
H6B H -0.1509 0.8545 0.6742 0.055 Uiso 1 d . . R
N7B N -0.1934(2) 0.9287(2) 0.62759(15) 0.0445(10) Uani 1 d . . .
H7B H -0.2108 0.9786 0.6318 0.053 Uiso 1 calc . . R
N8B N -0.4064(2) 0.9547(2) 0.46323(15) 0.0442(10) Uani 1 d . . .
C1B C 0.0530(3) 0.7197(3) 0.56127(18) 0.0393(11) Uani 1 d . . .
C2B C 0.0394(3) 0.7717(2) 0.60491(17) 0.0364(11) Uani 1 d . . .
H2BA H -0.0164 0.7854 0.6072 0.044 Uiso 1 calc . . R
C3B C 0.1053(3) 0.8045(3) 0.64565(18) 0.0406(11) Uani 1 d . . .
C4B C 0.1851(3) 0.7854(3) 0.6398(2) 0.0510(13) Uani 1 d . . .
H4B H 0.2314 0.8088 0.6660 0.061 Uiso 1 calc . . R
C5B C 0.2010(3) 0.7337(3) 0.5975(2) 0.0554(14) Uani 1 d . . .
H5BA H 0.2568 0.7197 0.5956 0.066 Uiso 1 calc . . R
C6B C 0.1335(3) 0.7014(3) 0.55679(19) 0.0485(12) Uani 1 d . . .
H6BA H 0.1439 0.6673 0.5266 0.058 Uiso 1 calc . . R
C7B C -0.0244(3) 0.6907(3) 0.51721(18) 0.0420(12) Uani 1 d . . .
C8B C -0.0134(3) 0.6095(3) 0.4838(2) 0.0564(14) Uani 1 d . . .
H8BA H -0.0020 0.5663 0.5070 0.085 Uiso 1 calc . . GR
H8BB H 0.0341 0.6186 0.4645 0.085 Uiso 1 calc . . GR
H8BC H -0.0652 0.5919 0.4584 0.085 Uiso 1 calc . . GR
C9B C -0.0369(3) 0.7603(3) 0.48220(18) 0.0519(13) Uani 1 d . . .
H9BA H -0.0884 0.7458 0.4561 0.078 Uiso 1 calc . . GR
H9BB H 0.0119 0.7679 0.4639 0.078 Uiso 1 calc . . GR
H9BC H -0.0422 0.8120 0.5042 0.078 Uiso 1 calc . . GR
C10B C -0.1088(3) 0.6313(3) 0.58008(17) 0.0325(11) Uani 1 d . . .
C11B C -0.1470(3) 0.6523(3) 0.69914(19) 0.0410(12) Uani 1 d . . .
C12B C -0.1537(3) 0.6107(3) 0.74727(19) 0.0418(12) Uani 1 d . . .
C13B C -0.1081(4) 0.6508(3) 0.7944(2) 0.0609(15) Uani 1 d . . .
H13B H -0.0767 0.7031 0.7955 0.073 Uiso 1 calc . . R
C14B C -0.1098(4) 0.6130(4) 0.8389(3) 0.089(2) Uani 1 d . . .
H14B H -0.0778 0.6403 0.8710 0.107 Uiso 1 calc . . R
C15B C -0.1981(3) 0.5023(4) 0.7953(2) 0.0627(15) Uani 1 d . . .
H15B H -0.2308 0.4509 0.7951 0.075 Uiso 1 calc . . R
C16B C -0.1992(3) 0.5348(3) 0.7479(2) 0.0476(13) Uani 1 d . . .
H16B H -0.2307 0.5058 0.7162 0.057 Uiso 1 calc . . R
C17B C 0.0885(3) 0.8586(2) 0.69490(17) 0.0363(11) Uani 1 d . . .
C18B C 0.1140(3) 0.8140(3) 0.74283(17) 0.0416(12) Uani 1 d . . .
H18J H 0.1030 0.8471 0.7747 0.062 Uiso 1 calc . . GR
H18K H 0.1743 0.8063 0.7463 0.062 Uiso 1 calc . . GR
H18L H 0.0810 0.7597 0.7385 0.062 Uiso 1 calc . . GR
C19B C 0.1391(3) 0.9436(3) 0.70219(18) 0.0428(12) Uani 1 d . . .
H19J H 0.1230 0.9726 0.6712 0.064 Uiso 1 calc . . GR
H19K H 0.1997 0.9365 0.7061 0.064 Uiso 1 calc . . GR
H19L H 0.1273 0.9763 0.7339 0.064 Uiso 1 calc . . GR
C20B C -0.0505(3) 0.9114(3) 0.66059(18) 0.0374(11) Uani 1 d . . .
C21B C -0.2229(3) 0.8786(3) 0.58333(18) 0.0374(11) Uani 1 d . . .
C22B C -0.2873(3) 0.9084(3) 0.54287(18) 0.0377(11) Uani 1 d . . .
C23B C -0.3023(3) 0.8653(3) 0.49269(18) 0.0425(12) Uani 1 d . . .
H23B H -0.2724 0.8187 0.4847 0.051 Uiso 1 calc . . R
C24B C -0.3607(3) 0.8906(3) 0.45464(19) 0.0453(12) Uani 1 d . . .
H24B H -0.3693 0.8611 0.4201 0.054 Uiso 1 calc . . R
C25B C -0.3915(3) 0.9953(3) 0.51215(19) 0.0444(12) Uani 1 d . . .
H25B H -0.4233 1.0408 0.5192 0.053 Uiso 1 calc . . R
C26B C -0.3333(3) 0.9759(3) 0.55288(19) 0.0420(12) Uani 1 d . . .
H26B H -0.3247 1.0074 0.5868 0.050 Uiso 1 calc . . R
O1C O 0.42100(17) 0.39772(17) 0.87156(12) 0.0420(8) Uani 1 d . . .
O2C O 0.27609(18) 0.48372(19) 0.79408(13) 0.0489(9) Uani 1 d . . .
O3C O 0.36585(16) 0.78408(16) 0.84572(11) 0.0375(7) Uani 1 d . . .
O4C O 0.32394(18) 0.64718(17) 0.92441(11) 0.0407(8) Uani 1 d . . .
N1C N 0.4466(2) 0.5242(2) 0.92295(14) 0.0414(10) Uani 1 d . . .
H1C H 0.4259 0.5543 0.9475 0.050 Uiso 1 calc . . R
N2C N 0.3113(2) 0.4643(2) 0.89820(14) 0.0425(10) Uani 1 d . . .
H2C H 0.2954 0.4995 0.9223 0.051 Uiso 1 calc . . R
N3C N 0.2524(2) 0.4110(2) 0.86170(16) 0.0430(10) Uani 1 d . . .
H3C H 0.2244 0.3687 0.8722 0.052 Uiso 1 calc . . R
N4C N 0.0573(2) 0.2579(2) 0.70091(17) 0.0492(11) Uani 1 d . . .
N5C N 0.3154(2) 0.6678(2) 0.78600(13) 0.0350(9) Uani 1 d . . .
H5C H 0.2738 0.6278 0.7777 0.042 Uiso 1 calc . . R
N6C N 0.2356(2) 0.7160(2) 0.84640(13) 0.0343(9) Uani 1 d . . .
H6C H 0.1887 0.6933 0.8261 0.041 Uiso 1 calc . . R
N7C N 0.2374(2) 0.7437(2) 0.89965(13) 0.0330(8) Uani 1 d . . .
H7C H 0.2079 0.7844 0.9091 0.040 Uiso 1 calc . . R
N8C N 0.3060(3) 0.8000(2) 1.10042(15) 0.0519(11) Uani 1 d . . .
C1C C 0.5331(3) 0.5714(3) 0.8595(2) 0.0589(15) Uani 1 d . . .
C2C C 0.4645(3) 0.6053(3) 0.83340(19) 0.0400(11) Uani 1 d A . .
H2CA H 0.4169 0.6116 0.8508 0.048 Uiso 1 calc . . R
C3C C 0.4613(3) 0.6301(3) 0.7840(2) 0.0558(14) Uani 1 d . . .
C4CB C 0.5220(5) 0.6057(5) 0.7525(4) 0.054(2) Uiso 0.60 d A 2 .
H4CB H 0.5160 0.6149 0.7163 0.064 Uiso 0.60 calc A 2 R
C5CB C 0.5912(6) 0.5678(6) 0.7758(4) 0.061(2) Uiso 0.60 d A 2 .
H5CB H 0.6362 0.5570 0.7568 0.073 Uiso 0.60 calc A 2 R
C6CB C 0.5939(6) 0.5466(6) 0.8250(4) 0.060(3) Uiso 0.60 d A 2 .
H6CB H 0.6372 0.5141 0.8381 0.072 Uiso 0.60 calc A 2 R
C7C C 0.5342(3) 0.5482(3) 0.9155(2) 0.0467(13) Uani 1 d A . .
C8C C 0.5907(3) 0.4810(3) 0.9284(2) 0.0624(16) Uani 1 d . . .
H8CA H 0.5857 0.4661 0.9638 0.094 Uiso 1 calc A . GR
H8CB H 0.6495 0.5012 0.9275 0.094 Uiso 1 calc . . GR
H8CC H 0.5738 0.4320 0.9023 0.094 Uiso 1 calc . . GR
C9C C 0.5628(3) 0.6264(3) 0.9553(2) 0.0764(19) Uani 1 d . . .
H9CA H 0.5244 0.6692 0.9479 0.115 Uiso 1 calc A . GR
H9CB H 0.6204 0.6474 0.9518 0.115 Uiso 1 calc . . GR
H9CC H 0.5619 0.6125 0.9914 0.115 Uiso 1 calc . . GR
C10C C 0.3954(3) 0.4587(2) 0.89452(18) 0.0371(11) Uani 1 d . . .
C11C C 0.2390(3) 0.4249(3) 0.8105(2) 0.0391(11) Uani 1 d . . .
C12C C 0.1759(2) 0.3640(3) 0.77350(19) 0.0380(11) Uani 1 d . . .
C13C C 0.1705(3) 0.3676(3) 0.72026(19) 0.0414(12) Uani 1 d . . .
H13C H 0.2068 0.4069 0.7074 0.050 Uiso 1 calc . . R
C14C C 0.1112(3) 0.3130(3) 0.68475(19) 0.0451(12) Uani 1 d . . .
H14C H 0.1093 0.3152 0.6478 0.054 Uiso 1 calc . . R
C15C C 0.0635(3) 0.2552(3) 0.7531(2) 0.0488(13) Uani 1 d . . .
H15C H 0.0261 0.2159 0.7652 0.059 Uiso 1 calc . . R
C16C C 0.1213(2) 0.3064(3) 0.79081(19) 0.0410(12) Uani 1 d . . .
H16C H 0.1233 0.3020 0.8275 0.049 Uiso 1 calc . . R
C17C C 0.3841(3) 0.6661(3) 0.75412(18) 0.0403(11) Uani 1 d A . .
C18C C 0.3460(4) 0.6078(3) 0.7038(2) 0.0684(16) Uani 1 d . . .
H18A H 0.3253 0.5542 0.7137 0.103 Uiso 1 calc A . GR
H18B H 0.3895 0.5995 0.6814 0.103 Uiso 1 calc . . GR
H18C H 0.2990 0.6326 0.6843 0.103 Uiso 1 calc . . GR
C19C C 0.4092(3) 0.7514(3) 0.73841(19) 0.0476(12) Uani 1 d . . .
H19A H 0.3584 0.7751 0.7226 0.071 Uiso 1 calc A . GR
H19B H 0.4481 0.7459 0.7127 0.071 Uiso 1 calc . . GR
H19C H 0.4370 0.7881 0.7699 0.071 Uiso 1 calc . . GR
C20C C 0.3108(3) 0.7257(3) 0.82695(17) 0.0333(10) Uani 1 d . . .
C21C C 0.2843(3) 0.7077(2) 0.93576(18) 0.0348(11) Uani 1 d . . .
C22C C 0.2898(3) 0.7413(2) 0.99299(17) 0.0346(11) Uani 1 d . . .
C23C C 0.2326(3) 0.7923(3) 1.01152(18) 0.0418(11) Uani 1 d . . .
H23C H 0.1871 0.8086 0.9879 0.050 Uiso 1 calc . . R
C24C C 0.2433(3) 0.8189(3) 1.0654(2) 0.0522(13) Uani 1 d . . .
H24C H 0.2032 0.8528 1.0779 0.063 Uiso 1 calc . . R
C25C C 0.3612(3) 0.7510(3) 1.08224(19) 0.0473(12) Uani 1 d . . .
H25C H 0.4067 0.7366 1.1066 0.057 Uiso 1 calc . . R
C26C C 0.3543(3) 0.7205(2) 1.02919(17) 0.0391(11) Uani 1 d . . .
H26C H 0.3942 0.6854 1.0179 0.047 Uiso 1 calc . . R
O1S O 0.5666(3) 0.8620(2) 0.63486(16) 0.0799(12) Uani 1 d . . .
H1S H 0.5598 0.9128 0.6394 0.120 Uiso 1 calc . . GR
C1S C 0.5026(4) 0.8211(4) 0.5936(3) 0.0833(19) Uani 1 d . . .
H1SA H 0.5124 0.8385 0.5591 0.100 Uiso 1 calc . . R
H1SB H 0.4463 0.8365 0.6000 0.100 Uiso 1 calc . . R
C2S C 0.5053(4) 0.7292(4) 0.5926(3) 0.0843(19) Uani 1 d . . .
H2SA H 0.5025 0.7138 0.6286 0.101 Uiso 1 calc . . R
H2SB H 0.4547 0.7010 0.5687 0.101 Uiso 1 calc . . R
C3S C 0.5825(4) 0.6985(4) 0.5746(3) 0.0798(19) Uani 1 d . . .
H3SA H 0.6334 0.7294 0.5966 0.096 Uiso 1 calc . . R
H3SB H 0.5830 0.7092 0.5374 0.096 Uiso 1 calc . . R
C4S C 0.5852(4) 0.6048(4) 0.5785(3) 0.090(2) Uani 1 d . . .
H4SB H 0.5398 0.5735 0.5525 0.135 Uiso 1 calc . . GR
H4SC H 0.5774 0.5931 0.6142 0.135 Uiso 1 calc . . GR
H4SD H 0.6400 0.5880 0.5713 0.135 Uiso 1 calc . . GR
O2S O 0.5161(3) 1.0179(2) 0.62986(16) 0.0819(12) Uani 1 d . . .
H2S H 0.4743 1.0166 0.6058 0.123 Uiso 1 calc . . GR
C11S C 0.5123(4) 1.0838(4) 0.6705(2) 0.0790(18) Uani 1 d . . .
H11A H 0.4685 1.1193 0.6572 0.095 Uiso 1 calc . . R
H11B H 0.5673 1.1183 0.6778 0.095 Uiso 1 calc . . R
C12S C 0.4923(4) 1.0550(4) 0.7226(3) 0.097(2) Uani 1 d . . .
H12A H 0.5428 1.0305 0.7391 0.116 Uiso 1 calc . . R
H12B H 0.4862 1.1054 0.7463 0.116 Uiso 1 calc . . R
C13S C 0.4217(5) 0.9981(5) 0.7229(3) 0.109(3) Uani 1 d . . .
H13D H 0.4314 0.9434 0.7054 0.131 Uiso 1 calc . . R
H13E H 0.3713 1.0172 0.7021 0.131 Uiso 1 calc . . R
C14S C 0.4040(4) 0.9883(5) 0.7782(3) 0.090(2) Uani 1 d . . .
H14D H 0.3483 0.9578 0.7761 0.135 Uiso 1 calc . . GR
H14E H 0.4049 1.0433 0.7980 0.135 Uiso 1 calc . . GR
H14F H 0.4475 0.9575 0.7964 0.135 Uiso 1 calc . . GR
O3S O 0.7147(2) 0.8112(3) 0.69028(18) 0.0772(12) Uani 1 d B 1 .
H3S H 0.6740 0.8276 0.6708 0.116 Uiso 1 calc B 1 GR
C21S C 0.6852(5) 0.7729(5) 0.7300(3) 0.101(2) Uani 1 d . . D
H21A H 0.7298 0.7389 0.7443 0.121 Uiso 1 calc B . R
H21B H 0.6361 0.7336 0.7130 0.121 Uiso 1 calc B . R
C22S C 0.6591(9) 0.8196(7) 0.7755(4) 0.147(5) Uiso 0.70 d B 1 D
H22A H 0.6011 0.8339 0.7637 0.177 Uiso 0.70 calc B 1 R
H22B H 0.6548 0.7806 0.8023 0.177 Uiso 0.70 calc B 1 R
C23S C 0.7072(7) 0.8955(6) 0.8031(4) 0.101(3) Uiso 0.70 d B 1 D
H23D H 0.7242 0.9299 0.7762 0.121 Uiso 0.70 calc B 1 R
H23E H 0.7597 0.8800 0.8237 0.121 Uiso 0.70 calc B 1 R
O4S O 0.2414(3) 0.3037(3) 0.57374(18) 0.1029(15) Uani 1 d E . .
H4SA H 0.2657 0.2881 0.6018 0.154 Uiso 0.50 calc C 2 R
H4S H 0.2650 0.2902 0.6027 0.154 Uiso 0.50 calc C 1 R
C31S C 0.3036(5) 0.3573(4) 0.5508(3) 0.105(2) Uiso 1 d . . D
H31A H 0.3591 0.3345 0.5524 0.126 Uiso 1 calc D . R
H31B H 0.2819 0.3662 0.5139 0.126 Uiso 1 calc D . R
C32K C 0.3074(8) 0.4340(6) 0.5883(4) 0.063(3) Uiso 0.50 d E 1 D
H32A H 0.3479 0.4302 0.6208 0.075 Uiso 0.50 calc E 1 R
H32B H 0.2510 0.4405 0.5984 0.075 Uiso 0.50 calc E 1 R
C33S C 0.2623(7) 0.5027(7) 0.5669(5) 0.080(4) Uiso 0.50 d E 2 D
H33A H 0.2085 0.4675 0.5544 0.097 Uiso 0.50 calc E 2 R
H33B H 0.2577 0.5407 0.5987 0.097 Uiso 0.50 calc E 2 R
C34K C 0.2581(7) 0.5224(8) 0.5148(4) 0.061(3) Uiso 0.50 d E 1 D
H34A H 0.2542 0.4775 0.4858 0.092 Uiso 0.50 calc E 1 GR
H34B H 0.2662 0.5761 0.5011 0.092 Uiso 0.50 calc E 1 GR
H34C H 0.2058 0.5195 0.5300 0.092 Uiso 0.50 calc E 1 GR
C33K C 0.3373(7) 0.5130(8) 0.5599(5) 0.097(4) Uiso 0.50 d E 1 D
H33C H 0.3884 0.5028 0.5440 0.117 Uiso 0.50 calc E 1 R
H33D H 0.3499 0.5636 0.5857 0.117 Uiso 0.50 calc E 1 R
C6CA C 0.6134(10) 0.5848(10) 0.8470(7) 0.072(4) Uiso 0.40 d A 1 .
H6CA H 0.6616 0.5674 0.8676 0.086 Uiso 0.40 calc A 1 R
C5CA C 0.6192(12) 0.6252(11) 0.8025(8) 0.100(6) Uiso 0.40 d A 1 .
H5CA H 0.6732 0.6377 0.7928 0.120 Uiso 0.40 calc A 1 R
C4CA C 0.5481(10) 0.6476(10) 0.7720(7) 0.081(5) Uiso 0.40 d A 1 .
H4CA H 0.5550 0.6755 0.7421 0.097 Uiso 0.40 calc A 1 R
C24K C 0.608(2) 0.887(2) 0.8349(9) 0.153(13) Uiso 0.30 d B 2 D
H24D H 0.5470 0.8730 0.8270 0.230 Uiso 0.30 calc B 2 GR
H24E H 0.6211 0.9387 0.8592 0.230 Uiso 0.30 calc B 2 GR
H24F H 0.6352 0.8421 0.8514 0.230 Uiso 0.30 calc B 2 GR
C34S C 0.2961(11) 0.5500(10) 0.5209(6) 0.108(6) Uiso 0.50 d E 2 D
H34D H 0.2991 0.5095 0.4904 0.162 Uiso 0.50 calc E 2 GR
H34E H 0.3525 0.5784 0.5343 0.162 Uiso 0.50 calc E 2 GR
H34F H 0.2572 0.5908 0.5101 0.162 Uiso 0.50 calc E 2 GR
C32S C 0.3433(9) 0.4497(6) 0.5751(8) 0.122(6) Uiso 0.50 d E 2 D
H32C H 0.3879 0.4701 0.5556 0.147 Uiso 0.50 calc E 2 R
H32D H 0.3673 0.4519 0.6130 0.147 Uiso 0.50 calc E 2 R
C23K C 0.6412(10) 0.8986(10) 0.7856(6) 0.044(4) Uiso 0.30 d B 2 D
H23F H 0.5903 0.8925 0.7580 0.053 Uiso 0.30 calc B 2 R
H23G H 0.6628 0.9580 0.7896 0.053 Uiso 0.30 calc B 2 R
C22K C 0.7042(18) 0.8551(19) 0.761(2) 0.30(3) Uiso 0.30 d B 2 D
H22C H 0.7515 0.8502 0.7895 0.366 Uiso 0.30 calc B 2 R
H22D H 0.7266 0.8927 0.7372 0.366 Uiso 0.30 calc B 2 R
C24S C 0.6647(6) 0.9467(6) 0.8391(4) 0.090(3) Uiso 0.70 d B 1 D
H24G H 0.6267 0.9802 0.8186 0.135 Uiso 0.70 calc B 1 GR
H24H H 0.7071 0.9835 0.8642 0.135 Uiso 0.70 calc B 1 GR
H24I H 0.6319 0.9109 0.8585 0.135 Uiso 0.70 calc B 1 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 C10 1.222(5) . ?
O2 C11 1.236(5) . ?
O3 C20 1.246(4) . ?
O4 C21 1.226(5) . ?
N1 H1 0.8800 . ?
N1 C7 1.480(6) . ?
N1 C10 1.356(5) . ?
N2 H2 0.8800 . ?
N2 N3 1.403(4) . ?
N2 C10 1.372(5) . ?
N3 H3 0.8800 . ?
N3 C11 1.330(5) . ?
N4 C14 1.340(6) . ?
N4 C15 1.338(6) . ?
N5 H5 0.8800 . ?
N5 C17 1.469(5) . ?
N5 C20 1.365(5) . ?
N6 H6 0.8800 . ?
N6 N7 1.408(5) . ?
N6 C20 1.354(5) . ?
N7 H7 0.8800 . ?
N7 C21 1.333(5) . ?
N8 C24 1.326(6) . ?
N8 C25 1.333(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.366(8) . ?
C1 C7 1.543(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.385(6) . ?
C3 C4 1.394(7) . ?
C3 C17 1.538(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.533(7) . ?
C7 C9 1.547(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.515(5) . ?
C12 C13 1.393(6) . ?
C12 C16 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.545(5) . ?
C17 C19 1.527(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C21 C22 1.517(6) . ?
C22 C23 1.376(6) . ?
C22 C26 1.371(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
O1A C10A 1.231(5) . ?
O2A C11A 1.229(5) . ?
O3A C20A 1.236(5) . ?
O4A C21A 1.241(5) . ?
N1A H1A 0.8800 . ?
N1A C7A 1.469(5) . ?
N1A C10A 1.357(5) . ?
N2A H2AA 0.8800 . ?
N2A N3A 1.390(4) . ?
N2A C10A 1.386(5) . ?
N3A H3A 0.8800 . ?
N3A C11A 1.361(5) . ?
N4A C14A 1.328(6) . ?
N4A C15A 1.351(6) . ?
N5A H5AA 0.8800 . ?
N5A C17A 1.475(6) . ?
N5A C20A 1.354(6) . ?
N6A H6AA 0.8800 . ?
N6A N7A 1.379(5) . ?
N6A C20A 1.363(6) . ?
N7A H7A 0.8800 . ?
N7A C21A 1.340(5) . ?
N8A C24A 1.343(6) . ?
N8A C25A 1.350(6) . ?
C1A C2A 1.418(6) . ?
C1A C6A 1.375(6) . ?
C1A C7A 1.537(6) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.373(6) . ?
C3A C4A 1.400(6) . ?
C3A C17A 1.549(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.392(6) . ?
C5A H5AB 0.9500 . ?
C5A C6A 1.379(7) . ?
C6A H6AB 0.9500 . ?
C7A C8A 1.526(6) . ?
C7A C9A 1.527(6) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C11A C12A 1.493(6) . ?
C12A C13A 1.390(6) . ?
C12A C16A 1.390(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.523(6) . ?
C17A C19A 1.570(6) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C21A C22A 1.482(6) . ?
C22A C23A 1.390(6) . ?
C22A C26A 1.412(6) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.367(6) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.355(7) . ?
C26A H26A 0.9500 . ?
O1B C10B 1.224(5) . ?
O2B C11B 1.243(5) . ?
O3B C20B 1.227(5) . ?
O4B C21B 1.244(5) . ?
N1B H1B 0.8800 . ?
N1B C7B 1.475(6) . ?
N1B C10B 1.341(5) . ?
N2B H2B 0.8602 . ?
N2B N3B 1.398(5) . ?
N2B C10B 1.384(6) . ?
N3B H3B 0.8800 . ?
N3B C11B 1.343(5) . ?
N4B C14B 1.390(8) . ?
N4B C15B 1.317(7) . ?
N5B H5B 0.8800 . ?
N5B C17B 1.472(5) . ?
N5B C20B 1.354(5) . ?
N6B H6B 0.8600 . ?
N6B N7B 1.398(5) . ?
N6B C20B 1.396(6) . ?
N7B H7B 0.8800 . ?
N7B C21B 1.331(5) . ?
N8B C24B 1.340(6) . ?
N8B C25B 1.338(6) . ?
C1B C2B 1.389(6) . ?
C1B C6B 1.370(6) . ?
C1B C7B 1.556(6) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.401(6) . ?
C3B C4B 1.371(6) . ?
C3B C17B 1.537(6) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.373(7) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.414(6) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.538(6) . ?
C7B C9B 1.524(6) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C11B C12B 1.485(6) . ?
C12B C13B 1.387(6) . ?
C12B C16B 1.386(6) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.356(8) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.377(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.514(6) . ?
C17B C19B 1.526(5) . ?
C18B H18J 0.9800 . ?
C18B H18K 0.9800 . ?
C18B H18L 0.9800 . ?
C19B H19J 0.9800 . ?
C19B H19K 0.9800 . ?
C19B H19L 0.9800 . ?
C21B C22B 1.499(6) . ?
C22B C23B 1.382(6) . ?
C22B C26B 1.394(6) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.370(6) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.375(6) . ?
C26B H26B 0.9500 . ?
O1C C10C 1.233(5) . ?
O2C C11C 1.232(5) . ?
O3C C20C 1.248(4) . ?
O4C C21C 1.248(5) . ?
N1C H1C 0.8800 . ?
N1C C7C 1.475(6) . ?
N1C C10C 1.366(5) . ?
N2C H2C 0.8800 . ?
N2C N3C 1.400(4) . ?
N2C C10C 1.377(5) . ?
N3C H3C 0.8800 . ?
N3C C11C 1.347(6) . ?
N4C C14C 1.337(6) . ?
N4C C15C 1.336(6) . ?
N5C H5C 0.8800 . ?
N5C C17C 1.472(6) . ?
N5C C20C 1.354(5) . ?
N6C H6C 0.8800 . ?
N6C N7C 1.392(4) . ?
N6C C20C 1.379(5) . ?
N7C H7C 0.8800 . ?
N7C C21C 1.319(5) . ?
N8C C24C 1.324(6) . ?
N8C C25C 1.341(6) . ?
C1C C2C 1.385(6) . ?
C1C C6CB 1.468(11) . ?
C1C C7C 1.526(7) . ?
C1C C6CA 1.382(16) . ?
C2C H2CA 0.9500 . ?
C2C C3C 1.368(7) . ?
C3C C4CB 1.414(10) . ?
C3C C17C 1.546(7) . ?
C3C C4CA 1.485(17) . ?
C4CB H4CB 0.9500 . ?
C4CB C5CB 1.400(11) . ?
C5CB H5CB 0.9500 . ?
C5CB C6CB 1.339(12) . ?
C6CB H6CB 0.9500 . ?
C7C C8C 1.507(6) . ?
C7C C9C 1.540(6) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C11C C12C 1.506(6) . ?
C12C C13C 1.367(6) . ?
C12C C16C 1.384(6) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.402(6) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C15C C16C 1.392(6) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.537(6) . ?
C17C C19C 1.525(6) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C21C C22C 1.503(6) . ?
C22C C23C 1.390(6) . ?
C22C C26C 1.372(6) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.390(6) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C25C C26C 1.388(6) . ?
C26C H26C 0.9500 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.429(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.496(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.492(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.542(8) . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S H4SD 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C11S 1.430(7) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C12S 1.533(9) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C13S 1.408(9) . ?
C13S H13D 0.9900 . ?
C13S H13E 0.9900 . ?
C13S C14S 1.515(9) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
O3S H3S 0.8400 . ?
O3S C21S 1.373(8) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C21S C22S 1.463(7) . ?
C21S C22K 1.467(7) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.457(7) . ?
C23S H23D 0.9900 . ?
C23S H23E 0.9900 . ?
C23S C24S 1.463(7) . ?
O4S H4SA 0.8400 . ?
O4S H4S 0.8400 . ?
O4S C31S 1.500(8) . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
C31S C32K 1.488(13) . ?
C31S C32S 1.610(7) . ?
C32K H32A 0.9900 . ?
C32K H32B 0.9900 . ?
C32K C33K 1.616(7) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C33S C34S 1.612(7) . ?
C33S C32S 1.616(7) . ?
C34K H34A 0.9800 . ?
C34K H34B 0.9800 . ?
C34K H34C 0.9800 . ?
C34K C33K 1.617(7) . ?
C33K H33C 0.9900 . ?
C33K H33D 0.9900 . ?
C6CA H6CA 0.9500 . ?
C6CA C5CA 1.39(2) . ?
C5CA H5CA 0.9500 . ?
C5CA C4CA 1.38(2) . ?
C4CA H4CA 0.9500 . ?
C24K H24D 0.9800 . ?
C24K H24E 0.9800 . ?
C24K H24F 0.9800 . ?
C24K C23K 1.467(7) . ?
C34S H34D 0.9800 . ?
C34S H34E 0.9800 . ?
C34S H34F 0.9800 . ?
C32S H32C 0.9900 . ?
C32S H32D 0.9900 . ?
C23K H23F 0.9900 . ?
C23K H23G 0.9900 . ?
C23K C22K 1.466(7) . ?
C22K H22C 0.9900 . ?
C22K H22D 0.9900 . ?
C24S H24G 0.9800 . ?
C24S H24H 0.9800 . ?
C24S H24I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 H1 119.4 . . ?
C10 N1 H1 119.4 . . ?
C10 N1 C7 121.2(4) . . ?
N3 N2 H2 122.0 . . ?
C10 N2 H2 122.0 . . ?
C10 N2 N3 115.9(3) . . ?
N2 N3 H3 120.5 . . ?
C11 N3 N2 119.0(3) . . ?
C11 N3 H3 120.5 . . ?
C15 N4 C14 117.9(4) . . ?
C17 N5 H5 116.6 . . ?
C20 N5 H5 116.6 . . ?
C20 N5 C17 126.8(3) . . ?
N7 N6 H6 121.1 . . ?
C20 N6 H6 121.1 . . ?
C20 N6 N7 117.9(3) . . ?
N6 N7 H7 120.6 . . ?
C21 N7 N6 118.8(3) . . ?
C21 N7 H7 120.6 . . ?
C24 N8 C25 115.9(4) . . ?
C2 C1 C7 118.5(5) . . ?
C6 C1 C2 118.2(5) . . ?
C6 C1 C7 123.3(5) . . ?
C1 C2 H2A 118.6 . . ?
C1 C2 C3 122.9(5) . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 C17 121.9(4) . . ?
C4 C3 C17 120.4(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C4 C5 C6 120.3(6) . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 120.9(5) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
N1 C7 C1 108.7(3) . . ?
N1 C7 C8 110.0(4) . . ?
N1 C7 C9 105.0(4) . . ?
C1 C7 C9 108.5(4) . . ?
C8 C7 C1 114.4(5) . . ?
C8 C7 C9 109.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N1 123.0(4) . . ?
O1 C10 N2 123.5(4) . . ?
N1 C10 N2 113.3(4) . . ?
O2 C11 N3 122.6(4) . . ?
O2 C11 C12 120.7(4) . . ?
N3 C11 C12 116.7(4) . . ?
C13 C12 C11 117.5(4) . . ?
C16 C12 C11 123.3(4) . . ?
C16 C12 C13 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
N4 C14 C13 122.3(5) . . ?
N4 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N4 C15 H15 118.1 . . ?
N4 C15 C16 123.9(5) . . ?
C16 C15 H15 118.1 . . ?
C12 C16 C15 117.4(5) . . ?
C12 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
N5 C17 C3 110.7(4) . . ?
N5 C17 C18 103.4(3) . . ?
N5 C17 C19 112.6(4) . . ?
C3 C17 C18 109.7(4) . . ?
C19 C17 C3 111.2(3) . . ?
C19 C17 C18 109.0(4) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
O3 C20 N5 124.0(4) . . ?
O3 C20 N6 122.8(4) . . ?
N6 C20 N5 113.2(3) . . ?
O4 C21 N7 123.6(4) . . ?
O4 C21 C22 121.2(4) . . ?
N7 C21 C22 115.2(4) . . ?
C23 C22 C21 117.0(4) . . ?
C26 C22 C21 124.3(4) . . ?
C26 C22 C23 118.7(4) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.1(4) . . ?
C24 C23 H23 121.0 . . ?
N8 C24 C23 124.3(4) . . ?
N8 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N8 C25 H25 117.8 . . ?
N8 C25 C26 124.3(4) . . ?
C26 C25 H25 117.8 . . ?
C22 C26 C25 118.7(4) . . ?
C22 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C7A N1A H1A 117.2 . . ?
C10A N1A H1A 117.2 . . ?
C10A N1A C7A 125.6(4) . . ?
N3A N2A H2AA 121.0 . . ?
C10A N2A H2AA 121.0 . . ?
C10A N2A N3A 118.1(4) . . ?
N2A N3A H3A 120.3 . . ?
C11A N3A N2A 119.3(3) . . ?
C11A N3A H3A 120.3 . . ?
C14A N4A C15A 118.0(4) . . ?
C17A N5A H5AA 116.4 . . ?
C20A N5A H5AA 116.4 . . ?
C20A N5A C17A 127.2(4) . . ?
N7A N6A H6AA 120.5 . . ?
C20A N6A H6AA 120.5 . . ?
C20A N6A N7A 119.1(4) . . ?
N6A N7A H7A 119.7 . . ?
C21A N7A N6A 120.5(4) . . ?
C21A N7A H7A 119.7 . . ?
C24A N8A C25A 115.5(4) . . ?
C2A C1A C7A 119.4(4) . . ?
C6A C1A C2A 117.8(4) . . ?
C6A C1A C7A 122.8(4) . . ?
C1A C2A H2AB 118.9 . . ?
C3A C2A C1A 122.2(4) . . ?
C3A C2A H2AB 118.9 . . ?
C2A C3A C4A 118.4(4) . . ?
C2A C3A C17A 121.4(4) . . ?
C4A C3A C17A 119.9(4) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0(5) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5AB 119.7 . . ?
C6A C5A C4A 120.6(5) . . ?
C6A C5A H5AB 119.7 . . ?
C1A C6A C5A 121.0(4) . . ?
C1A C6A H6AB 119.5 . . ?
C5A C6A H6AB 119.5 . . ?
N1A C7A C1A 110.8(3) . . ?
N1A C7A C8A 110.3(3) . . ?
N1A C7A C9A 105.1(4) . . ?
C8A C7A C1A 113.5(4) . . ?
C8A C7A C9A 109.2(3) . . ?
C9A C7A C1A 107.5(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C10A N1A 125.8(4) . . ?
O1A C10A N2A 122.7(4) . . ?
N1A C10A N2A 111.4(4) . . ?
O2A C11A N3A 122.8(4) . . ?
O2A C11A C12A 121.9(4) . . ?
N3A C11A C12A 115.3(4) . . ?
C13A C12A C11A 118.3(4) . . ?
C16A C12A C11A 124.6(4) . . ?
C16A C12A C13A 117.2(4) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.8(4) . . ?
C14A C13A H13A 120.1 . . ?
N4A C14A C13A 122.8(5) . . ?
N4A C14A H14A 118.6 . . ?
C13A C14A H14A 118.6 . . ?
N4A C15A H15A 118.8 . . ?
N4A C15A C16A 122.4(5) . . ?
C16A C15A H15A 118.8 . . ?
C12A C16A H16A 120.1 . . ?
C15A C16A C12A 119.8(5) . . ?
C15A C16A H16A 120.1 . . ?
N5A C17A C3A 111.5(3) . . ?
N5A C17A C18A 106.0(4) . . ?
N5A C17A C19A 108.9(4) . . ?
C3A C17A C19A 111.0(4) . . ?
C18A C17A C3A 109.4(4) . . ?
C18A C17A C19A 109.9(4) . . ?
C17A C18A H18G 109.5 . . ?
C17A C18A H18H 109.5 . . ?
C17A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C17A C19A H19G 109.5 . . ?
C17A C19A H19H 109.5 . . ?
C17A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
O3A C20A N5A 124.9(4) . . ?
O3A C20A N6A 122.1(5) . . ?
N5A C20A N6A 112.9(4) . . ?
O4A C21A N7A 121.8(5) . . ?
O4A C21A C22A 121.6(4) . . ?
N7A C21A C22A 116.6(4) . . ?
C23A C22A C21A 125.1(4) . . ?
C23A C22A C26A 117.3(5) . . ?
C26A C22A C21A 117.6(4) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.5(4) . . ?
C24A C23A H23A 120.3 . . ?
N8A C24A C23A 124.2(5) . . ?
N8A C24A H24A 117.9 . . ?
C23A C24A H24A 117.9 . . ?
N8A C25A H25A 117.4 . . ?
N8A C25A C26A 125.2(4) . . ?
C26A C25A H25A 117.4 . . ?
C22A C26A H26A 120.8 . . ?
C25A C26A C22A 118.3(4) . . ?
C25A C26A H26A 120.8 . . ?
C7B N1B H1B 118.3 . . ?
C10B N1B H1B 118.3 . . ?
C10B N1B C7B 123.5(4) . . ?
N3B N2B H2B 111.7 . . ?
C10B N2B H2B 110.6 . . ?
C10B N2B N3B 117.4(4) . . ?
N2B N3B H3B 120.1 . . ?
C11B N3B N2B 119.7(4) . . ?
C11B N3B H3B 120.1 . . ?
C15B N4B C14B 114.9(5) . . ?
C17B N5B H5B 116.7 . . ?
C20B N5B H5B 116.7 . . ?
C20B N5B C17B 126.6(4) . . ?
N7B N6B H6B 110.6 . . ?
C20B N6B H6B 111.8 . . ?
C20B N6B N7B 116.3(4) . . ?
N6B N7B H7B 119.4 . . ?
C21B N7B N6B 121.1(4) . . ?
C21B N7B H7B 119.4 . . ?
C25B N8B C24B 116.2(4) . . ?
C2B C1B C7B 117.5(4) . . ?
C6B C1B C2B 119.4(4) . . ?
C6B C1B C7B 122.9(4) . . ?
C1B C2B H2BA 118.9 . . ?
C1B C2B C3B 122.2(4) . . ?
C3B C2B H2BA 118.9 . . ?
C2B C3B C17B 121.5(4) . . ?
C4B C3B C2B 116.9(4) . . ?
C4B C3B C17B 121.6(4) . . ?
C3B C4B H4B 118.7 . . ?
C3B C4B C5B 122.5(4) . . ?
C5B C4B H4B 118.7 . . ?
C4B C5B H5BA 120.3 . . ?
C4B C5B C6B 119.5(5) . . ?
C6B C5B H5BA 120.3 . . ?
C1B C6B C5B 119.3(5) . . ?
C1B C6B H6BA 120.3 . . ?
C5B C6B H6BA 120.3 . . ?
N1B C7B C1B 109.7(4) . . ?
N1B C7B C8B 109.3(4) . . ?
N1B C7B C9B 106.7(4) . . ?
C8B C7B C1B 112.8(4) . . ?
C9B C7B C1B 107.8(3) . . ?
C9B C7B C8B 110.4(4) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O1B C10B N1B 124.3(4) . . ?
O1B C10B N2B 122.2(4) . . ?
N1B C10B N2B 113.4(4) . . ?
O2B C11B N3B 122.0(5) . . ?
O2B C11B C12B 120.9(4) . . ?
N3B C11B C12B 117.1(4) . . ?
C13B C12B C11B 116.2(4) . . ?
C16B C12B C11B 125.0(4) . . ?
C16B C12B C13B 118.8(5) . . ?
C12B C13B H13B 121.0 . . ?
C14B C13B C12B 118.0(5) . . ?
C14B C13B H13B 121.0 . . ?
N4B C14B H14B 117.6 . . ?
C13B C14B N4B 124.7(6) . . ?
C13B C14B H14B 117.6 . . ?
N4B C15B H15B 117.6 . . ?
N4B C15B C16B 124.7(5) . . ?
C16B C15B H15B 117.6 . . ?
C12B C16B H16B 120.6 . . ?
C15B C16B C12B 118.9(5) . . ?
C15B C16B H16B 120.6 . . ?
N5B C17B C3B 111.9(3) . . ?
N5B C17B C18B 105.3(3) . . ?
N5B C17B C19B 110.4(3) . . ?
C18B C17B C3B 108.1(3) . . ?
C18B C17B C19B 109.3(3) . . ?
C19B C17B C3B 111.6(4) . . ?
C17B C18B H18J 109.5 . . ?
C17B C18B H18K 109.5 . . ?
C17B C18B H18L 109.5 . . ?
H18J C18B H18K 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
C17B C19B H19J 109.5 . . ?
C17B C19B H19K 109.5 . . ?
C17B C19B H19L 109.5 . . ?
H19J C19B H19K 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
O3B C20B N5B 125.2(4) . . ?
O3B C20B N6B 122.6(4) . . ?
N5B C20B N6B 112.0(4) . . ?
O4B C21B N7B 121.7(4) . . ?
O4B C21B C22B 119.9(4) . . ?
N7B C21B C22B 118.4(4) . . ?
C23B C22B C21B 117.4(4) . . ?
C23B C22B C26B 118.4(4) . . ?
C26B C22B C21B 124.3(4) . . ?
C22B C23B H23B 120.5 . . ?
C24B C23B C22B 119.1(4) . . ?
C24B C23B H23B 120.5 . . ?
N8B C24B C23B 123.9(4) . . ?
N8B C24B H24B 118.1 . . ?
C23B C24B H24B 118.1 . . ?
N8B C25B H25B 117.7 . . ?
N8B C25B C26B 124.6(4) . . ?
C26B C25B H25B 117.7 . . ?
C22B C26B H26B 121.1 . . ?
C25B C26B C22B 117.9(4) . . ?
C25B C26B H26B 121.1 . . ?
C7C N1C H1C 117.6 . . ?
C10C N1C H1C 117.6 . . ?
C10C N1C C7C 124.8(4) . . ?
N3C N2C H2C 121.7 . . ?
C10C N2C H2C 121.7 . . ?
C10C N2C N3C 116.6(3) . . ?
N2C N3C H3C 120.2 . . ?
C11C N3C N2C 119.7(4) . . ?
C11C N3C H3C 120.2 . . ?
C15C N4C C14C 117.0(4) . . ?
C17C N5C H5C 117.2 . . ?
C20C N5C H5C 117.2 . . ?
C20C N5C C17C 125.5(3) . . ?
N7C N6C H6C 121.5 . . ?
C20C N6C H6C 121.5 . . ?
C20C N6C N7C 116.9(3) . . ?
N6C N7C H7C 120.6 . . ?
C21C N7C N6C 118.8(3) . . ?
C21C N7C H7C 120.6 . . ?
C24C N8C C25C 117.2(4) . . ?
C2C C1C C6CB 113.4(6) . . ?
C2C C1C C7C 121.2(5) . . ?
C6CB C1C C7C 124.4(6) . . ?
C6CA C1C C2C 121.9(8) . . ?
C6CA C1C C6CB 32.6(6) . . ?
C6CA C1C C7C 112.6(8) . . ?
C1C C2C H2CA 118.1 . . ?
C3C C2C C1C 123.7(5) . . ?
C3C C2C H2CA 118.1 . . ?
C2C C3C C4CB 119.4(6) . . ?
C2C C3C C17C 124.0(4) . . ?
C2C C3C C4CA 110.3(8) . . ?
C4CB C3C C17C 115.1(6) . . ?
C4CB C3C C4CA 33.8(6) . . ?
C4CA C3C C17C 122.0(8) . . ?
C3C C4CB H4CB 120.7 . . ?
C5CB C4CB C3C 118.6(8) . . ?
C5CB C4CB H4CB 120.7 . . ?
C4CB C5CB H5CB 120.0 . . ?
C6CB C5CB C4CB 120.0(9) . . ?
C6CB C5CB H5CB 120.0 . . ?
C1C C6CB H6CB 118.5 . . ?
C5CB C6CB C1C 123.1(8) . . ?
C5CB C6CB H6CB 118.5 . . ?
N1C C7C C1C 108.8(3) . . ?
N1C C7C C8C 111.2(4) . . ?
N1C C7C C9C 104.6(4) . . ?
C1C C7C C9C 108.9(4) . . ?
C8C C7C C1C 113.3(4) . . ?
C8C C7C C9C 109.6(4) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O1C C10C N1C 124.4(4) . . ?
O1C C10C N2C 122.9(4) . . ?
N1C C10C N2C 112.4(4) . . ?
O2C C11C N3C 122.5(4) . . ?
O2C C11C C12C 121.0(4) . . ?
N3C C11C C12C 116.5(4) . . ?
C13C C12C C11C 118.3(4) . . ?
C13C C12C C16C 118.4(4) . . ?
C16C C12C C11C 123.3(4) . . ?
C12C C13C H13C 120.1 . . ?
C12C C13C C14C 119.7(4) . . ?
C14C C13C H13C 120.1 . . ?
N4C C14C C13C 122.5(5) . . ?
N4C C14C H14C 118.8 . . ?
C13C C14C H14C 118.8 . . ?
N4C C15C H15C 118.0 . . ?
N4C C15C C16C 124.1(5) . . ?
C16C C15C H15C 118.0 . . ?
C12C C16C C15C 118.3(5) . . ?
C12C C16C H16C 120.8 . . ?
C15C C16C H16C 120.8 . . ?
N5C C17C C3C 110.2(4) . . ?
N5C C17C C18C 104.1(4) . . ?
N5C C17C C19C 112.2(4) . . ?
C18C C17C C3C 110.2(4) . . ?
C19C C17C C3C 111.1(4) . . ?
C19C C17C C18C 108.8(4) . . ?
C17C C18C H18A 109.5 . . ?
C17C C18C H18B 109.5 . . ?
C17C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C17C C19C H19A 109.5 . . ?
C17C C19C H19B 109.5 . . ?
C17C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
O3C C20C N5C 125.9(4) . . ?
O3C C20C N6C 121.3(4) . . ?
N5C C20C N6C 112.8(3) . . ?
O4C C21C N7C 122.8(4) . . ?
O4C C21C C22C 118.8(4) . . ?
N7C C21C C22C 118.4(4) . . ?
C23C C22C C21C 123.5(4) . . ?
C26C C22C C21C 118.7(4) . . ?
C26C C22C C23C 117.8(4) . . ?
C22C C23C H23C 120.7 . . ?
C24C C23C C22C 118.5(4) . . ?
C24C C23C H23C 120.7 . . ?
N8C C24C C23C 123.9(4) . . ?
N8C C24C H24C 118.0 . . ?
C23C C24C H24C 118.0 . . ?
N8C C25C H25C 118.7 . . ?
N8C C25C C26C 122.5(4) . . ?
C26C C25C H25C 118.7 . . ?
C22C C26C C25C 120.0(4) . . ?
C22C C26C H26C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
O1S C1S C2S 109.0(5) . . ?
H1SA C1S H1SB 108.3 . . ?
C2S C1S H1SA 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
C1S C2S H2SA 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
H2SA C2S H2SB 107.7 . . ?
C3S C2S C1S 113.7(6) . . ?
C3S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C2S C3S H3SA 109.4 . . ?
C2S C3S H3SB 109.4 . . ?
C2S C3S C4S 111.3(5) . . ?
H3SA C3S H3SB 108.0 . . ?
C4S C3S H3SA 109.4 . . ?
C4S C3S H3SB 109.4 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
C3S C4S H4SD 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
H4SB C4S H4SD 109.5 . . ?
H4SC C4S H4SD 109.5 . . ?
C11S O2S H2S 109.5 . . ?
O2S C11S H11A 108.6 . . ?
O2S C11S H11B 108.6 . . ?
O2S C11S C12S 114.5(5) . . ?
H11A C11S H11B 107.6 . . ?
C12S C11S H11A 108.6 . . ?
C12S C11S H11B 108.6 . . ?
C11S C12S H12A 107.2 . . ?
C11S C12S H12B 107.2 . . ?
H12A C12S H12B 106.8 . . ?
C13S C12S C11S 120.6(7) . . ?
C13S C12S H12A 107.2 . . ?
C13S C12S H12B 107.2 . . ?
C12S C13S H13D 109.0 . . ?
C12S C13S H13E 109.0 . . ?
C12S C13S C14S 112.8(6) . . ?
H13D C13S H13E 107.8 . . ?
C14S C13S H13D 109.0 . . ?
C14S C13S H13E 109.0 . . ?
C13S C14S H14D 109.5 . . ?
C13S C14S H14E 109.5 . . ?
C13S C14S H14F 109.5 . . ?
H14D C14S H14E 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C21S O3S H3S 109.5 . . ?
O3S C21S H21A 106.7 . . ?
O3S C21S H21B 106.7 . . ?
O3S C21S C22S 122.3(8) . . ?
O3S C21S C22K 85(2) . . ?
H21A C21S H21B 106.6 . . ?
C22S C21S H21A 106.7 . . ?
C22S C21S H21B 106.7 . . ?
C22S C21S C22K 41.2(18) . . ?
C22K C21S H21A 106.0 . . ?
C22K C21S H21B 140.1 . . ?
C21S C22S H22A 106.7 . . ?
C21S C22S H22B 106.7 . . ?
H22A C22S H22B 106.6 . . ?
C23S C22S C21S 122.4(11) . . ?
C23S C22S H22A 106.7 . . ?
C23S C22S H22B 106.7 . . ?
C22S C23S H23D 108.1 . . ?
C22S C23S H23E 108.1 . . ?
C22S C23S C24S 116.8(10) . . ?
H23D C23S H23E 107.3 . . ?
C24S C23S H23D 108.1 . . ?
C24S C23S H23E 108.1 . . ?
H4SA O4S H4S 2.9 . . ?
C31S O4S H4SA 109.5 . . ?
C31S O4S H4S 109.5 . . ?
O4S C31S H31A 112.1 . . ?
O4S C31S H31B 112.1 . . ?
O4S C31S C32S 125.8(10) . . ?
H31A C31S H31B 109.7 . . ?
C32K C31S O4S 98.4(7) . . ?
C32K C31S H31A 112.1 . . ?
C32K C31S H31B 112.1 . . ?
C32K C31S C32S 27.8(7) . . ?
C32S C31S H31A 94.3 . . ?
C32S C31S H31B 100.8 . . ?
C31S C32K H32A 109.9 . . ?
C31S C32K H32B 109.9 . . ?
C31S C32K C33K 108.9(9) . . ?
H32A C32K H32B 108.3 . . ?
C33K C32K H32A 109.9 . . ?
C33K C32K H32B 109.9 . . ?
H33A C33S H33B 110.4 . . ?
C34S C33S H33A 113.0 . . ?
C34S C33S H33B 113.0 . . ?
C34S C33S C32S 93.4(11) . . ?
C32S C33S H33A 113.0 . . ?
C32S C33S H33B 113.0 . . ?
C32K C33K C34K 104.8(9) . . ?
C32K C33K H33C 110.8 . . ?
C32K C33K H33D 110.8 . . ?
C34K C33K H33C 110.8 . . ?
C34K C33K H33D 110.8 . . ?
H33C C33K H33D 108.9 . . ?
C1C C6CA H6CA 122.0 . . ?
C1C C6CA C5CA 115.9(14) . . ?
C5CA C6CA H6CA 122.0 . . ?
C6CA C5CA H5CA 119.4 . . ?
C4CA C5CA C6CA 121.2(18) . . ?
C4CA C5CA H5CA 119.4 . . ?
C3C C4CA H4CA 118.5 . . ?
C5CA C4CA C3C 123.0(16) . . ?
C5CA C4CA H4CA 118.5 . . ?
H24D C24K H24E 109.5 . . ?
H24D C24K H24F 109.5 . . ?
H24E C24K H24F 109.5 . . ?
C23K C24K H24D 109.5 . . ?
C23K C24K H24E 109.5 . . ?
C23K C24K H24F 109.5 . . ?
C33S C34S H34D 109.5 . . ?
C33S C34S H34E 109.5 . . ?
C33S C34S H34F 109.5 . . ?
H34D C34S H34E 109.5 . . ?
H34D C34S H34F 109.5 . . ?
H34E C34S H34F 109.5 . . ?
C31S C32S C33S 102.5(9) . . ?
C31S C32S H32C 111.3 . . ?
C31S C32S H32D 111.3 . . ?
C33S C32S H32C 111.3 . . ?
C33S C32S H32D 111.3 . . ?
H32C C32S H32D 109.2 . . ?
C24K C23K H23F 104.7 . . ?
C24K C23K H23G 104.7 . . ?
H23F C23K H23G 105.7 . . ?
C22K C23K C24K 130(3) . . ?
C22K C23K H23F 104.7 . . ?
C22K C23K H23G 104.7 . . ?
C21S C22K H22C 106.5 . . ?
C21S C22K H22D 106.5 . . ?
C23K C22K C21S 123.3(16) . . ?
C23K C22K H22C 106.5 . . ?
C23K C22K H22D 106.5 . . ?
H22C C22K H22D 106.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.88 2.36 2.956(5) 125.2 .
N2 H2 O4 0.88 2.32 2.941(4) 127.8 .
N3 H3 O1B 0.88 1.95 2.773(5) 154.7 1_655
N5 H5 O2 0.88 2.30 2.839(5) 119.9 .
N6 H6 N4C 0.88 2.07 2.942(5) 169.6 1_655
N7 H7 O3B 0.88 1.98 2.780(5) 150.7 1_645
C16 H16 O1B 0.95 2.37 3.138(5) 137.5 1_655
N1A H1A O4A 0.88 2.44 3.084(4) 129.9 .
N2A H2AA O4A 0.88 2.24 2.890(4) 130.9 .
N3A H3A O3C 0.88 2.00 2.845(4) 160.7 1_545
N5A H5AA O2A 0.88 2.41 3.018(5) 126.8 .
N6A H6AA N4A 0.88 2.05 2.889(5) 160.0 2_657
N7A H7A O1C 0.88 2.01 2.857(4) 161.6 .
C19A H19I O3A 0.98 2.36 2.980(6) 120.2 .
N1B H1B O4B 0.88 2.24 2.850(5) 126.5 .
N3B H3B O1 0.88 1.93 2.793(4) 164.7 1_455
N5B H5B O2B 0.88 2.23 2.867(4) 128.8 .
N6B H6B O2B 0.86 2.41 3.177(5) 148.3 .
N6B H6B O3S 0.86 2.33 2.906(5) 124.9 1_455
N7B H7B O3 0.88 1.90 2.743(5) 159.6 1_465
N1C H1C O4C 0.88 2.37 2.919(4) 121.0 .
N2C H2C O4C 0.88 2.40 2.966(4) 122.1 .
N3C H3C O3A 0.88 1.98 2.822(5) 159.1 .
N5C H5C O2C 0.88 2.43 3.045(5) 127.8 .
N6C H6C N4 0.88 2.15 2.937(5) 149.4 1_455
N7C H7C O1A 0.88 2.05 2.881(4) 156.9 1_565
O1S H1S O2S 0.84 1.92 2.732(5) 161.1 .
O2S H2S N8B 0.84 2.06 2.848(5) 157.0 2_576
O3S H3S O1S 0.84 1.98 2.812(5) 170.0 .
O4S H4SA N8A 0.84 1.95 2.785(6) 176.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C10 N2 N3 -166.6(3) . . . . ?
N2 N3 C11 O2 1.6(6) . . . . ?
N3 N2 C10 O1 18.0(6) . . . . ?
N5 C20 N6 N7 -167.7(3) . . . . ?
N6 N7 C21 O4 5.7(6) . . . . ?
N7 N6 C20 O3 14.5(6) . . . . ?
C1 C7 N1 C10 -53.4(5) . . . . ?
C2 C1 C7 N1 -41.5(5) . . . . ?
C2 C1 C7 C8 -164.9(4) . . . . ?
C2 C1 C7 C9 72.1(5) . . . . ?
C2 C3 C17 N5 17.7(5) . . . . ?
C2 C3 C17 C18 131.1(4) . . . . ?
C2 C3 C17 C19 -108.2(5) . . . . ?
C3 C17 N5 C20 -79.2(5) . . . . ?
C4 C3 C17 N5 -163.2(4) . . . . ?
C4 C3 C17 C18 -49.8(5) . . . . ?
C4 C3 C17 C19 70.9(5) . . . . ?
C6 C1 C7 N1 140.1(5) . . . . ?
C6 C1 C7 C8 16.7(6) . . . . ?
C6 C1 C7 C9 -106.3(5) . . . . ?
C7 N1 C10 O1 -22.4(7) . . . . ?
C7 N1 C10 N2 162.2(4) . . . . ?
C8 C7 N1 C10 72.6(5) . . . . ?
C9 C7 N1 C10 -169.3(4) . . . . ?
C10 N2 N3 C11 76.0(5) . . . . ?
C12 C11 N3 N2 -177.7(4) . . . . ?
C13 C12 C11 O2 -11.1(6) . . . . ?
C13 C12 C11 N3 168.2(4) . . . . ?
C16 C12 C11 O2 166.7(4) . . . . ?
C16 C12 C11 N3 -13.9(6) . . . . ?
C17 N5 C20 O3 -1.4(7) . . . . ?
C17 N5 C20 N6 -179.1(4) . . . . ?
C18 C17 N5 C20 163.5(4) . . . . ?
C19 C17 N5 C20 46.0(5) . . . . ?
C20 N6 N7 C21 72.3(5) . . . . ?
C22 C21 N7 N6 -174.4(3) . . . . ?
C23 C22 C21 O4 -11.1(6) . . . . ?
C23 C22 C21 N7 169.0(4) . . . . ?
C26 C22 C21 O4 168.8(4) . . . . ?
C26 C22 C21 N7 -11.1(6) . . . . ?
N1A C10A N2A N3A 167.6(3) . . . . ?
N2A N3A C11A O2A -2.5(6) . . . . ?
N3A N2A C10A O1A -15.7(5) . . . . ?
N5A C20A N6A N7A 165.5(3) . . . . ?
N7A N6A C20A O3A -17.5(6) . . . . ?
C1A C7A N1A C10A 66.5(5) . . . . ?
C2A C1A C7A N1A 22.6(5) . . . . ?
C2A C1A C7A C8A 147.3(4) . . . . ?
C2A C1A C7A C9A -91.7(4) . . . . ?
C2A C3A C17A N5A 5.7(6) . . . . ?
C2A C3A C17A C18A -111.3(5) . . . . ?
C2A C3A C17A C19A 127.2(5) . . . . ?
C3A C17A N5A C20A 71.7(5) . . . . ?
C4A C3A C17A N5A -179.7(4) . . . . ?
C4A C3A C17A C18A 63.4(5) . . . . ?
C4A C3A C17A C19A -58.1(6) . . . . ?
C6A C1A C7A N1A -159.5(4) . . . . ?
C6A C1A C7A C8A -34.8(6) . . . . ?
C6A C1A C7A C9A 86.2(5) . . . . ?
C7A N1A C10A O1A 15.8(6) . . . . ?
C7A N1A C10A N2A -167.6(3) . . . . ?
C8A C7A N1A C10A -60.1(5) . . . . ?
C9A C7A N1A C10A -177.7(4) . . . . ?
C10A N2A N3A C11A -68.5(5) . . . . ?
C12A C11A N3A N2A 179.3(3) . . . . ?
C13A C12A C11A O2A 15.3(6) . . . . ?
C13A C12A C11A N3A -166.5(4) . . . . ?
C16A C12A C11A O2A -163.8(4) . . . . ?
C16A C12A C11A N3A 14.4(6) . . . . ?
C17A N5A C20A O3A 1.8(6) . . . . ?
C17A N5A C20A N6A 178.7(4) . . . . ?
C18A C17A N5A C20A -169.3(4) . . . . ?
C19A C17A N5A C20A -51.0(5) . . . . ?
C20A N6A N7A C21A -76.4(5) . . . . ?
C23A C22A C21A O4A -173.1(4) . . . . ?
C23A C22A C21A N7A 7.2(6) . . . . ?
C26A C22A C21A O4A 6.5(6) . . . . ?
C26A C22A C21A N7A -173.2(4) . . . . ?
N1B C10B N2B N3B -168.9(3) . . . . ?
N2B N3B C11B O2B 0.4(6) . . . . ?
N3B N2B C10B O1B 14.1(5) . . . . ?
N5B C20B N6B N7B -165.0(3) . . . . ?
N6B N7B C21B O4B -2.2(7) . . . . ?
N7B N6B C20B O3B 19.0(6) . . . . ?
C1B C7B N1B C10B -54.1(5) . . . . ?
C2B C1B C7B N1B -34.6(5) . . . . ?
C2B C1B C7B C8B -156.6(4) . . . . ?
C2B C1B C7B C9B 81.2(5) . . . . ?
C2B C3B C17B N5B 1.7(6) . . . . ?
C2B C3B C17B C18B 117.2(4) . . . . ?
C2B C3B C17B C19B -122.6(4) . . . . ?
C3B C17B N5B C20B -69.9(5) . . . . ?
C4B C3B C17B N5B -177.6(4) . . . . ?
C4B C3B C17B C18B -62.2(5) . . . . ?
C4B C3B C17B C19B 58.0(5) . . . . ?
C6B C1B C7B N1B 150.3(4) . . . . ?
C6B C1B C7B C8B 28.3(6) . . . . ?
C6B C1B C7B C9B -93.8(5) . . . . ?
C7B N1B C10B O1B -18.2(6) . . . . ?
C7B N1B C10B N2B 164.8(3) . . . . ?
C8B C7B N1B C10B 70.0(5) . . . . ?
C9B C7B N1B C10B -170.6(3) . . . . ?
C10B N2B N3B C11B 91.9(5) . . . . ?
C12B C11B N3B N2B 179.8(4) . . . . ?
C13B C12B C11B O2B -9.3(6) . . . . ?
C13B C12B C11B N3B 171.3(4) . . . . ?
C16B C12B C11B O2B 172.8(4) . . . . ?
C16B C12B C11B N3B -6.6(7) . . . . ?
C17B N5B C20B O3B -7.6(6) . . . . ?
C17B N5B C20B N6B 176.6(3) . . . . ?
C18B C17B N5B C20B 172.9(3) . . . . ?
C19B C17B N5B C20B 55.1(5) . . . . ?
C20B N6B N7B C21B 82.2(5) . . . . ?
C22B C21B N7B N6B 178.0(4) . . . . ?
C23B C22B C21B O4B -14.8(6) . . . . ?
C23B C22B C21B N7B 165.0(4) . . . . ?
C26B C22B C21B O4B 164.5(4) . . . . ?
C26B C22B C21B N7B -15.8(7) . . . . ?
N1C C10C N2C N3C 166.2(4) . . . . ?
N2C N3C C11C O2C -0.7(6) . . . . ?
N3C N2C C10C O1C -19.4(6) . . . . ?
N5C C20C N6C N7C 151.7(3) . . . . ?
N6C N7C C21C O4C -3.6(6) . . . . ?
N7C N6C C20C O3C -29.9(5) . . . . ?
C1C C7C N1C C10C 61.9(5) . . . . ?
C2C C1C C7C N1C 30.3(6) . . . . ?
C2C C1C C7C C8C 154.6(4) . . . . ?
C2C C1C C7C C9C -83.2(5) . . . . ?
C2C C3C C17C N5C -1.2(6) . . . . ?
C2C C3C C17C C18C -115.5(5) . . . . ?
C2C C3C C17C C19C 123.8(5) . . . . ?
C3C C17C N5C C20C 79.5(5) . . . . ?
C4CB C3C C17C N5C 164.5(5) . . . . ?
C4CB C3C C17C C18C 50.2(7) . . . . ?
C4CB C3C C17C C19C -70.4(6) . . . . ?
C6CB C1C C7C N1C -137.7(6) . . . . ?
C6CB C1C C7C C8C -13.4(8) . . . . ?
C6CB C1C C7C C9C 108.8(7) . . . . ?
C7C N1C C10C O1C 23.4(7) . . . . ?
C7C N1C C10C N2C -162.3(4) . . . . ?
C8C C7C N1C C10C -63.7(5) . . . . ?
C8C C7C C1C C6CA -48.2(9) . . . . ?
C9C C7C N1C C10C 178.1(4) . . . . ?
C9C C7C C1C C6CA 74.0(9) . . . . ?
C10C N2C N3C C11C -71.7(5) . . . . ?
C12C C11C N3C N2C 178.9(3) . . . . ?
C13C C12C C11C O2C 10.2(6) . . . . ?
C13C C12C C11C N3C -169.4(4) . . . . ?
C16C C12C C11C O2C -167.7(4) . . . . ?
C16C C12C C11C N3C 12.6(6) . . . . ?
C17C N5C C20C O3C -3.8(7) . . . . ?
C17C N5C C20C N6C 174.5(4) . . . . ?
C18C C17C N5C C20C -162.3(4) . . . . ?
C18C C17C C3C C4CA 88.0(10) . . . . ?
C19C C17C N5C C20C -44.8(5) . . . . ?
C19C C17C C3C C4CA -32.6(10) . . . . ?
C20C N6C N7C C21C -63.4(5) . . . . ?
C22C C21C N7C N6C 176.6(3) . . . . ?
C23C C22C C21C O4C -162.3(4) . . . . ?
C23C C22C C21C N7C 17.6(6) . . . . ?
C26C C22C C21C O4C 17.5(6) . . . . ?
C26C C22C C21C N7C -162.6(4) . . . . ?
C6CA C1C C7C N1C -172.5(8) . . . . ?
C4CA C3C C17C N5C -157.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT375_2_BuOH_14srv253     
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....        O4S Check 
RESPONSE: The atoms are part of severely disordered solvent molecule
;
_vrf_PLAT602_2_BuOH_14srv253     
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The structure contains a severely disordered solvent molecule (butanol),
that couldn't be satisfactory modeled. Its contribution to the structural factors 
was taken into account by applying MASK procedure of OLEX2 program package. 

;
####################################################################### 
# 
# 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_2proh
_database_code_depnum_ccdc_archive 'CCDC 1817005'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N8 O4, 2(C3 H8 O)'
_chemical_formula_sum            'C32 H46 N8 O6'
_chemical_formula_weight         638.77
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.306(2)
_cell_length_b                   16.8727(19)
_cell_length_c                   23.268(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6794.3(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1732 before and 0.1226 after correction. The Ratio of minimum to maximum transmission is 0.5068. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2469
_diffrn_reflns_av_unetI/netI     0.1569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57136
_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         27.000
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3777
_reflns_number_total             7413
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.015
_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)+(0.0860P)²+2.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7)
2.b Ternary CH refined with riding coordinates:
 C27(H27), C30(H30)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4A), C5(H5A), C12(H12), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5B), O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.64376(15) 0.65641(15) 0.46331(12) 0.0317(7) Uani 1 1 d . . . . .
O2 O 0.54615(15) 0.84650(14) 0.43395(11) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.88175(15) 0.77696(15) 0.46891(11) 0.0267(6) Uani 1 1 d . . . . .
O4 O 0.76356(15) 0.84360(15) 0.57644(11) 0.0282(7) Uani 1 1 d . . . . .
N1 N 0.9632(2) 0.87422(19) 0.73039(14) 0.0308(8) Uani 1 1 d . . . . .
N2 N 0.82584(18) 0.72589(17) 0.56983(13) 0.0244(8) Uani 1 1 d . . . . .
H2 H 0.854899 0.689268 0.588025 0.029 Uiso 1 1 d R . . . .
N3 N 0.79196(18) 0.70559(17) 0.51787(13) 0.0246(7) Uani 1 1 d . . . . .
H3 H 0.747945 0.684972 0.525851 0.030 Uiso 1 1 d R . . . .
N4 N 0.78969(17) 0.70843(17) 0.41951(12) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.745731 0.684791 0.429518 0.025 Uiso 1 1 d R . . . .
N5 N 0.62642(17) 0.89758(16) 0.50251(12) 0.0194(7) Uani 1 1 d . . . . .
H5 H 0.660122 0.875036 0.528367 0.023 Uiso 1 1 d R . . . .
N6 N 0.56894(18) 0.77714(17) 0.51603(13) 0.0240(7) Uani 1 1 d . . . . .
H6 H 0.600719 0.763179 0.542216 0.029 Uiso 1 1 d R . . . .
N7 N 0.53167(18) 0.71097(17) 0.49308(13) 0.0222(7) Uani 1 1 d . . . . .
H7 H 0.478481 0.706391 0.500493 0.027 Uiso 1 1 d R . . . .
N8 N 0.4571(2) 0.44630(18) 0.40391(14) 0.0281(8) Uani 1 1 d . . . . .
C1 C 0.8927(3) 0.9046(2) 0.72191(17) 0.0337(11) Uani 1 1 d . . . . .
H1 H 0.876696 0.946649 0.746305 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8417(2) 0.8793(2) 0.68042(16) 0.0278(9) Uani 1 1 d . . . . .
H2A H 0.792215 0.903195 0.676864 0.033 Uiso 1 1 calc R . . . .
C3 C 0.8638(2) 0.8181(2) 0.64370(15) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.9363(2) 0.7846(2) 0.65196(16) 0.0266(9) Uani 1 1 d . . . . .
H4A H 0.953674 0.742031 0.628553 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9826(3) 0.8151(2) 0.69537(17) 0.0330(10) Uani 1 1 d . . . . .
H5A H 1.032101 0.791795 0.700518 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8124(2) 0.7970(2) 0.59435(16) 0.0236(9) Uani 1 1 d . . . . .
C7 C 0.8240(2) 0.7335(2) 0.46850(16) 0.0217(9) Uani 1 1 d . . . . .
C8 C 0.7989(2) 0.7478(2) 0.36336(16) 0.0236(9) Uani 1 1 d . . . . .
C9 C 0.8838(2) 0.7401(2) 0.34342(17) 0.0322(10) Uani 1 1 d . . . . .
H9A H 0.917161 0.771430 0.368772 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.888629 0.759619 0.303913 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.899553 0.684315 0.344932 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.7465(3) 0.7031(2) 0.32184(17) 0.0307(10) Uani 1 1 d . . . . .
H10A H 0.762888 0.647636 0.319588 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.749790 0.727383 0.283651 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.692992 0.705680 0.335594 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.7712(2) 0.8338(2) 0.36564(16) 0.0235(9) Uani 1 1 d . . . . .
C12 C 0.7835(2) 0.8856(2) 0.31974(16) 0.0279(10) Uani 1 1 d . . . . .
H12 H 0.813775 0.869175 0.287831 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7517(3) 0.9603(2) 0.32069(17) 0.0349(11) Uani 1 1 d . . . . .
H13 H 0.760272 0.994989 0.289176 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7074(2) 0.9860(2) 0.36687(16) 0.0290(10) Uani 1 1 d . . . . .
H14 H 0.685308 1.037504 0.366467 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6955(2) 0.9364(2) 0.41351(15) 0.0195(8) Uani 1 1 d . . . . .
C16 C 0.7278(2) 0.8609(2) 0.41165(15) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.719751 0.826349 0.443340 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6550(2) 0.9651(2) 0.46809(15) 0.0200(8) Uani 1 1 d . . . . .
C18 C 0.7169(2) 1.0049(2) 0.50548(16) 0.0253(9) Uani 1 1 d . . . . .
H18A H 0.692412 1.028983 0.539209 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.743244 1.046057 0.483104 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.754603 0.965167 0.518010 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.5889(2) 1.0231(2) 0.45626(16) 0.0247(9) Uani 1 1 d . . . . .
H19A H 0.550768 0.997928 0.431072 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.609429 1.070709 0.437511 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.564253 1.037942 0.492618 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.5791(2) 0.8410(2) 0.48037(16) 0.0199(8) Uani 1 1 d . . . . .
C21 C 0.5725(2) 0.6535(2) 0.46765(15) 0.0236(9) Uani 1 1 d . . . . .
C22 C 0.5291(2) 0.5831(2) 0.44546(15) 0.0195(8) Uani 1 1 d . . . . .
C23 C 0.4510(2) 0.5698(2) 0.45467(15) 0.0217(9) Uani 1 1 d . . . . .
H23 H 0.420514 0.607028 0.475307 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4186(2) 0.5011(2) 0.43302(16) 0.0257(9) Uani 1 1 d . . . . .
H24 H 0.365094 0.492488 0.439492 0.031 Uiso 1 1 calc R . . . .
C25 C 0.5319(3) 0.4601(2) 0.39441(18) 0.0343(11) Uani 1 1 d . . . . .
H25 H 0.560552 0.422066 0.373147 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5699(2) 0.5271(2) 0.41399(16) 0.0287(10) Uani 1 1 d . . . . .
H26 H 0.623234 0.534587 0.405997 0.034 Uiso 1 1 calc R . . . .
O5 O 0.36086(19) 0.31040(16) 0.39177(12) 0.0390(8) Uani 1 1 d . . . . .
H5B H 0.393334 0.347394 0.392253 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.3480(3) 0.2855(2) 0.33353(18) 0.0386(11) Uani 1 1 d . . . . .
H27 H 0.290868 0.282354 0.327661 0.046 Uiso 1 1 calc R . . . .
C28 C 0.3803(3) 0.2029(3) 0.32531(19) 0.0405(11) Uani 1 1 d . . . . .
H28A H 0.358719 0.167462 0.354597 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.436669 0.204298 0.328995 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.366311 0.183358 0.287027 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.3787(3) 0.3437(3) 0.29110(19) 0.0571(15) Uani 1 1 d . . . . .
H29A H 0.434759 0.348827 0.296032 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.354189 0.395342 0.297290 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.367486 0.325200 0.252062 0.086 Uiso 1 1 calc GR . . . .
O6 O 0.91369(16) 0.59379(15) 0.60645(11) 0.0285(7) Uani 1 1 d . . . . .
H6A H 0.957599 0.601712 0.592180 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.9194(2) 0.5355(2) 0.65098(17) 0.0322(10) Uani 1 1 d . . . . .
H30 H 0.939325 0.485137 0.633897 0.039 Uiso 1 1 calc R . . . .
C31 C 0.9741(3) 0.5620(3) 0.6971(2) 0.0542(14) Uani 1 1 d . . . . .
H31A H 0.953267 0.609266 0.716135 0.081 Uiso 1 1 calc GR . . . .
H31B H 1.024328 0.574639 0.679990 0.081 Uiso 1 1 calc GR . . . .
H31C H 0.980413 0.519509 0.725437 0.081 Uiso 1 1 calc GR . . . .
C32 C 0.8387(3) 0.5214(3) 0.67275(18) 0.0444(12) Uani 1 1 d . . . . .
H32A H 0.806837 0.499672 0.641708 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.816451 0.571648 0.685925 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.840255 0.483768 0.704792 0.067 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 C21 1.239(4) . ?
O2 C20 1.225(4) . ?
O3 C7 1.240(4) . ?
O4 C6 1.228(4) . ?
N1 C1 1.339(5) . ?
N1 C5 1.331(5) . ?
N2 H2 0.9022 . ?
N2 N3 1.386(4) . ?
N2 C6 1.348(5) . ?
N3 H3 0.8578 . ?
N3 C7 1.359(5) . ?
N4 H4 0.8900 . ?
N4 C7 1.353(4) . ?
N4 C8 1.474(5) . ?
N5 H5 0.9202 . ?
N5 C17 1.478(4) . ?
N5 C20 1.359(4) . ?
N6 H6 0.8540 . ?
N6 N7 1.395(4) . ?
N6 C20 1.371(4) . ?
N7 H7 0.9397 . ?
N7 C21 1.338(5) . ?
N8 C24 1.325(5) . ?
N8 C25 1.334(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.390(5) . ?
C3 C6 1.495(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.388(5) . ?
C5 H5A 0.9500 . ?
C8 C9 1.547(5) . ?
C8 C10 1.524(5) . ?
C8 C11 1.530(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(5) . ?
C11 C16 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 C16 1.392(5) . ?
C15 C17 1.529(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.535(5) . ?
C17 C19 1.531(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.497(5) . ?
C22 C23 1.386(5) . ?
C22 C26 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
O5 H5B 0.8400 . ?
O5 C27 1.436(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.515(6) . ?
C27 C29 1.490(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O6 H6A 0.8400 . ?
O6 C30 1.432(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.500(6) . ?
C30 C32 1.504(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C5 N1 C1 115.2(4) . . ?
N3 N2 H2 118.4 . . ?
C6 N2 H2 120.4 . . ?
C6 N2 N3 121.1(3) . . ?
N2 N3 H3 106.7 . . ?
C7 N3 N2 118.6(3) . . ?
C7 N3 H3 133.3 . . ?
C7 N4 H4 107.1 . . ?
C7 N4 C8 124.0(3) . . ?
C8 N4 H4 121.7 . . ?
C17 N5 H5 117.4 . . ?
C20 N5 H5 109.8 . . ?
C20 N5 C17 122.5(3) . . ?
N7 N6 H6 110.5 . . ?
C20 N6 H6 124.5 . . ?
C20 N6 N7 117.2(3) . . ?
N6 N7 H7 116.6 . . ?
C21 N7 N6 120.3(3) . . ?
C21 N7 H7 122.6 . . ?
C24 N8 C25 116.8(3) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.7(4) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 C6 119.0(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C6 123.1(3) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 125.3(4) . . ?
N1 C5 H5A 117.3 . . ?
C4 C5 H5A 117.3 . . ?
O4 C6 N2 123.0(3) . . ?
O4 C6 C3 121.1(3) . . ?
N2 C6 C3 115.8(3) . . ?
O3 C7 N3 121.8(3) . . ?
O3 C7 N4 123.0(3) . . ?
N4 C7 N3 115.2(3) . . ?
N4 C8 C9 109.3(3) . . ?
N4 C8 C10 106.0(3) . . ?
N4 C8 C11 111.3(3) . . ?
C10 C8 C9 109.5(3) . . ?
C10 C8 C11 107.7(3) . . ?
C11 C8 C9 112.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 121.3(3) . . ?
C16 C11 C8 120.6(3) . . ?
C16 C11 C12 117.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C17 121.8(3) . . ?
C16 C15 C17 120.0(3) . . ?
C11 C16 C15 122.9(3) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N5 C17 C15 111.0(3) . . ?
N5 C17 C18 105.3(3) . . ?
N5 C17 C19 109.9(3) . . ?
C15 C17 C18 106.8(3) . . ?
C15 C17 C19 113.3(3) . . ?
C19 C17 C18 110.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 N5 124.1(3) . . ?
O2 C20 N6 122.3(3) . . ?
N5 C20 N6 113.6(3) . . ?
O1 C21 N7 122.2(3) . . ?
O1 C21 C22 120.2(3) . . ?
N7 C21 C22 117.6(3) . . ?
C23 C22 C21 124.3(3) . . ?
C23 C22 C26 117.9(3) . . ?
C26 C22 C21 117.8(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H23 120.9 . . ?
N8 C24 C23 124.6(4) . . ?
N8 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
N8 C25 H25 118.3 . . ?
N8 C25 C26 123.3(4) . . ?
C26 C25 H25 118.3 . . ?
C22 C26 H26 120.4 . . ?
C25 C26 C22 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 O5 H5B 109.5 . . ?
O5 C27 H27 107.3 . . ?
O5 C27 C28 109.3(3) . . ?
O5 C27 C29 112.2(3) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 113.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O6 H6A 109.5 . . ?
O6 C30 H30 108.7 . . ?
O6 C30 C31 110.9(3) . . ?
O6 C30 C32 106.8(3) . . ?
C31 C30 H30 108.7 . . ?
C31 C30 C32 113.1(4) . . ?
C32 C30 H30 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O6 0.90 1.95 2.829(4) 163.4 . yes
N3 H3 O1 0.86 2.37 2.980(4) 128.8 . yes
N3 H3 O5 0.86 2.69 3.390(4) 139.9 5_666 yes
N4 H4 O1 0.89 1.99 2.861(4) 165.7 . yes
N5 H5 O4 0.92 2.18 3.069(4) 163.3 . yes
N6 H6 O5 0.85 2.08 2.874(4) 153.6 5_666 yes
N7 H7 O3 0.94 1.84 2.749(4) 161.7 3_466 yes
O5 H5B N8 0.84 2.02 2.848(4) 169.0 . yes
O6 H6A O2 0.84 1.87 2.675(4) 161.1 3_566 yes

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 N3 C7 O3 -0.8(5) . . . . ?
N3 N2 C6 O4 8.7(6) . . . . ?
N4 C7 N3 N2 177.3(3) . . . . ?
N5 C20 N6 N7 -169.9(3) . . . . ?
N6 N7 C21 O1 -0.1(5) . . . . ?
N7 N6 C20 O2 12.3(5) . . . . ?
C2 C3 C6 O4 19.4(5) . . . . ?
C2 C3 C6 N2 -163.4(3) . . . . ?
C3 C6 N2 N3 -168.3(3) . . . . ?
C4 C3 C6 O4 -154.5(4) . . . . ?
C4 C3 C6 N2 22.6(5) . . . . ?
C6 N2 N3 C7 80.3(4) . . . . ?
C8 N4 C7 O3 -20.5(5) . . . . ?
C8 N4 C7 N3 161.3(3) . . . . ?
C9 C8 N4 C7 65.6(4) . . . . ?
C9 C8 C11 C12 48.4(5) . . . . ?
C9 C8 C11 C16 -136.7(4) . . . . ?
C10 C8 N4 C7 -176.4(3) . . . . ?
C10 C8 C11 C12 -72.6(5) . . . . ?
C10 C8 C11 C16 102.3(4) . . . . ?
C11 C8 N4 C7 -59.6(4) . . . . ?
C12 C11 C8 N4 171.7(3) . . . . ?
C14 C15 C17 N5 161.1(3) . . . . ?
C14 C15 C17 C18 -84.6(4) . . . . ?
C14 C15 C17 C19 36.8(5) . . . . ?
C15 C17 N5 C20 -54.7(4) . . . . ?
C16 C11 C8 N4 -13.4(5) . . . . ?
C16 C15 C17 N5 -24.8(5) . . . . ?
C16 C15 C17 C18 89.6(4) . . . . ?
C16 C15 C17 C19 -149.0(3) . . . . ?
C17 N5 C20 O2 -12.0(5) . . . . ?
C17 N5 C20 N6 170.2(3) . . . . ?
C18 C17 N5 C20 -170.0(3) . . . . ?
C19 C17 N5 C20 71.5(4) . . . . ?
C20 N6 N7 C21 90.3(4) . . . . ?
C22 C21 N7 N6 178.3(3) . . . . ?
C23 C22 C21 O1 171.6(3) . . . . ?
C23 C22 C21 N7 -6.9(5) . . . . ?
C26 C22 C21 O1 -7.9(5) . . . . ?
C26 C22 C21 N7 173.7(3) . . . . ?

_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_2Cycl_twin
_database_code_depnum_ccdc_archive 'CCDC 1817004'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N8 O4, 2(C6 H10 O)'
_chemical_formula_sum            'C38 H50 N8 O6'
_chemical_formula_weight         714.86
_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/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                   16.641(3)
_cell_length_b                   16.911(3)
_cell_length_c                   26.532(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.145(5)
_cell_angle_gamma                90
_cell_volume                     7461(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 2:
 wR2(int) was 0.1453 before and 0.1220 after correction.
 The Ratio of minimum to maximum transmission is 0.63.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 60605 reflections, Rint = 0.2063
 (14706 with I > 3sig(I), Rint = 0.1263)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12006
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7681
_reflns_number_total             12006
_reflns_special_details          
;
 _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.

The only availble crystal turned out to be aweakly diffracting
non-merohedral twin. The data were processed using cell_now/TWINABS
and refined against HKLF 5 data.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1197
_refine_ls_restrained_S_all      1.092
_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)+(0.0900P)²+13.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2607
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.531(2)
 0.469(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Riding coordinates:
 N6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,
 H6SB), C2SA(H2SC,H2SD), C3SA(H3SC,H3SD), C4SA(H4SC,H4SD), C5SA(H5SC,H5SD),
 C6SA(H6SC,H6SD), C2SB(H2SE,H2SF), C3SB(H3SE,H3SF), C4SB(H4SE,H4SF), C5SB(H5SE,
 H5SF), C6SB(H6SE,H6SF), C2SC(H2SG,H2SH), C3SC(H3SG,H3SH), C4SC(H4SG,H4SH),
 C5SC(H5SG,H5SH), C6SC(H6SG,H6SH)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N7(H7), C1(H1), C2(H2A), C4(H4A), C5(H5A),
 C12(H12), C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26),
  N2A(H2AA), N3A(H3A), N4A(H4AA), N5A(H5AA), N6A(H6A), N7A(H7A), C1A(H1A),
 C2A(H2AB), C4A(H4AB), C5A(H5AB), C12A(H12A), C13A(H13A), C14A(H14A),
 C16A(H16A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.2240(3) 0.3207(3) 0.4403(2) 0.0340(14) Uani 1 1 d . . . . .
O2 O 0.1041(3) 0.2912(3) 0.5530(2) 0.0309(13) Uani 1 1 d . . . . .
O3 O 0.4771(3) 0.3502(3) 0.54927(19) 0.0267(13) Uani 1 1 d . . . . .
O4 O 0.3531(3) 0.1708(3) 0.54840(19) 0.0311(14) Uani 1 1 d . . . . .
N1 N 0.0392(4) 0.3289(4) 0.2859(3) 0.0415(18) Uani 1 1 d . . . . .
N2 N 0.1313(4) 0.2297(4) 0.4604(2) 0.0258(15) Uani 1 1 d . . . . .
H2 H 0.084239 0.208155 0.453003 0.031 Uiso 1 1 calc R . . . .
N3 N 0.1743(4) 0.2072(4) 0.5036(2) 0.0290(16) Uani 1 1 d . . . . .
H3 H 0.211891 0.170785 0.502180 0.035 Uiso 1 1 calc R . . . .
N4 N 0.2048(3) 0.2150(3) 0.5882(2) 0.0228(14) Uani 1 1 d . . . . .
H4 H 0.232744 0.171554 0.583454 0.027 Uiso 1 1 calc R . . . .
N5 N 0.3675(4) 0.3937(3) 0.5017(2) 0.0249(15) Uani 1 1 d . . . . .
H5 H 0.341938 0.385932 0.472525 0.030 Uiso 1 1 calc R . . . .
N6 N 0.4217(3) 0.2723(4) 0.4863(2) 0.0250(15) Uani 1 1 d . . . . .
H6 H 0.373263 0.260742 0.476160 0.030 Uiso 1 1 d R . . . .
N7 N 0.4617(4) 0.2061(4) 0.5057(2) 0.0253(15) Uani 1 1 d . . . . .
H7 H 0.511761 0.196286 0.498041 0.030 Uiso 1 1 calc R . . . .
N8 N 0.5430(4) -0.0491(4) 0.5958(2) 0.0330(17) Uani 1 1 d . . . . .
C1 C 0.1129(5) 0.3535(5) 0.2975(3) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.140224 0.382048 0.272519 0.049 Uiso 1 1 calc R . . . .
C2 C 0.1528(5) 0.3411(5) 0.3428(3) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.205766 0.360981 0.348422 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1158(5) 0.2995(4) 0.3803(3) 0.0264(19) Uani 1 1 d . . . . .
C4 C 0.0376(5) 0.2721(5) 0.3694(3) 0.0270(19) Uani 1 1 d . . . . .
H4A H 0.009342 0.242921 0.393646 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0026(5) 0.2888(5) 0.3223(3) 0.037(2) Uani 1 1 d . . . . .
H5A H -0.050725 0.270659 0.315412 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1614(5) 0.2845(5) 0.4297(3) 0.0231(18) Uani 1 1 d . . . . .
C7 C 0.1575(5) 0.2425(5) 0.5492(3) 0.0263(19) Uani 1 1 d . . . . .
C8 C 0.2122(4) 0.2538(5) 0.6383(3) 0.0281(19) Uani 1 1 d . . . . .
C9 C 0.1325(5) 0.2491(5) 0.6649(3) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.091981 0.280863 0.646401 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.139808 0.269439 0.699356 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.114681 0.193908 0.666016 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.2766(5) 0.2086(5) 0.6677(3) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.260340 0.153196 0.670637 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.284121 0.231721 0.701380 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.327202 0.211662 0.649993 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.2409(4) 0.3403(5) 0.6317(3) 0.0264(19) Uani 1 1 d . . . . .
C12 C 0.2305(4) 0.3958(5) 0.6690(3) 0.0286(19) Uani 1 1 d . . . . .
H12 H 0.203059 0.381926 0.698518 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2601(5) 0.4719(5) 0.6634(3) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.253704 0.509701 0.689490 0.036 Uiso 1 1 calc R . . . .
C14 C 0.2989(5) 0.4932(5) 0.6200(3) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.317412 0.545914 0.616018 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3105(4) 0.4380(5) 0.5827(3) 0.0258(19) Uani 1 1 d . . . . .
C16 C 0.2820(4) 0.3623(5) 0.5892(3) 0.0270(19) Uani 1 1 d . . . . .
H16 H 0.290619 0.323954 0.563819 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3450(4) 0.4637(5) 0.5315(3) 0.0268(18) Uani 1 1 d . . . . .
C18 C 0.2758(5) 0.5023(5) 0.5006(3) 0.0283(19) Uani 1 1 d . . . . .
H18A H 0.295771 0.521693 0.468612 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.254194 0.546696 0.519645 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.233225 0.463277 0.493885 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.4150(4) 0.5212(5) 0.5377(3) 0.0275(19) Uani 1 1 d . . . . .
H19A H 0.458797 0.496221 0.557637 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.397276 0.568967 0.554933 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.434170 0.535391 0.504366 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.4247(4) 0.3410(4) 0.5163(3) 0.0230(17) Uani 1 1 d . . . . .
C21 C 0.4222(4) 0.1574(5) 0.5364(3) 0.0233(18) Uani 1 1 d . . . . .
C22 C 0.4669(4) 0.0858(4) 0.5554(3) 0.0218(18) Uani 1 1 d . . . . .
C23 C 0.5441(4) 0.0650(5) 0.5413(3) 0.0265(19) Uani 1 1 d . . . . .
H23 H 0.572237 0.095940 0.517792 0.032 Uiso 1 1 calc R . . . .
C24 C 0.5780(5) -0.0021(5) 0.5628(3) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.630636 -0.015998 0.553162 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4692(6) -0.0279(5) 0.6076(3) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.442055 -0.060098 0.630820 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4290(5) 0.0376(5) 0.5884(3) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.375830 0.048972 0.598072 0.041 Uiso 1 1 calc R . . . .
O1A O 0.7329(3) 0.1768(3) 0.5597(2) 0.0366(15) Uani 1 1 d . . . . .
O2A O 0.5988(3) 0.2061(3) 0.4513(2) 0.0302(13) Uani 1 1 d . . . . .
O3A O 0.9668(3) 0.1508(3) 0.45603(19) 0.0292(13) Uani 1 1 d . . . . .
O4A O 0.8422(3) 0.3242(3) 0.4597(2) 0.0351(14) Uani 1 1 d . . . . .
N1A N 0.5774(5) 0.1762(5) 0.7183(3) 0.048(2) Uani 1 1 d . . . . .
N2A N 0.6399(4) 0.2704(4) 0.5423(2) 0.0278(16) Uani 1 1 d . . . . .
H2AA H 0.594519 0.292528 0.550874 0.033 Uiso 1 1 calc R . . . .
N3A N 0.6755(4) 0.2933(4) 0.4985(2) 0.0270(16) Uani 1 1 d . . . . .
H3A H 0.712119 0.330838 0.499034 0.032 Uiso 1 1 calc R . . . .
N4A N 0.6932(4) 0.2822(4) 0.4133(2) 0.0263(15) Uani 1 1 d . . . . .
H4AA H 0.722487 0.325261 0.416955 0.032 Uiso 1 1 calc R . . . .
N5A N 0.8628(3) 0.1030(4) 0.5005(2) 0.0253(15) Uani 1 1 d . . . . .
H5AA H 0.838573 0.108813 0.529232 0.030 Uiso 1 1 calc R . . . .
N6A N 0.9184(4) 0.2220(4) 0.5217(2) 0.0298(16) Uani 1 1 d . . . . .
H6A H 0.896509 0.220344 0.551352 0.036 Uiso 1 1 calc R . . . .
N7A N 0.9550(4) 0.2892(4) 0.5039(2) 0.0278(16) Uani 1 1 d . . . . .
H7A H 1.005302 0.300220 0.512662 0.033 Uiso 1 1 calc R . . . .
N8A N 1.0287(4) 0.5403(4) 0.4106(3) 0.0336(18) Uani 1 1 d . . . . .
C1A C 0.6472(6) 0.1461(5) 0.7042(3) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.677734 0.115571 0.728089 0.051 Uiso 1 1 calc R . . . .
C2A C 0.6780(5) 0.1565(5) 0.6568(3) 0.034(2) Uani 1 1 d . . . . .
H2AB H 0.727037 0.131912 0.648383 0.041 Uiso 1 1 calc R . . . .
C3A C 0.6366(5) 0.2027(4) 0.6225(3) 0.0268(19) Uani 1 1 d . . . . .
C4A C 0.5642(5) 0.2351(5) 0.6357(3) 0.034(2) Uani 1 1 d . . . . .
H4AB H 0.533233 0.266887 0.612743 0.041 Uiso 1 1 calc R . . . .
C5A C 0.5383(6) 0.2192(6) 0.6838(4) 0.049(3) Uani 1 1 d . . . . .
H5AB H 0.488258 0.241229 0.692737 0.059 Uiso 1 1 calc R . . . .
C6A C 0.6743(5) 0.2146(5) 0.5717(3) 0.0277(19) Uani 1 1 d . . . . .
C7A C 0.6527(5) 0.2561(5) 0.4534(3) 0.0269(19) Uani 1 1 d . . . . .
C8A C 0.6907(4) 0.2427(5) 0.3641(3) 0.0232(18) Uani 1 1 d . . . . .
C9A C 0.6055(5) 0.2440(5) 0.3402(3) 0.033(2) Uani 1 1 d . . . . .
H9AA H 0.570211 0.210813 0.360007 0.049 Uiso 1 1 calc GR . . . .
H9AB H 0.606646 0.223584 0.305632 0.049 Uiso 1 1 calc GR . . . .
H9AC H 0.585212 0.298397 0.339537 0.049 Uiso 1 1 calc GR . . . .
C10A C 0.7472(5) 0.2905(5) 0.3307(3) 0.035(2) Uani 1 1 d . . . . .
H10D H 0.726084 0.344227 0.326136 0.052 Uiso 1 1 calc GR . . . .
H10E H 0.750339 0.264690 0.297772 0.052 Uiso 1 1 calc GR . . . .
H10F H 0.800963 0.292894 0.347005 0.052 Uiso 1 1 calc GR . . . .
C11A C 0.7252(4) 0.1587(5) 0.3693(3) 0.0295(19) Uani 1 1 d . . . . .
C12A C 0.7170(5) 0.1046(5) 0.3296(3) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.687409 0.118720 0.299682 0.037 Uiso 1 1 calc R . . . .
C13A C 0.7517(5) 0.0310(5) 0.3338(3) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.747368 -0.004680 0.306236 0.044 Uiso 1 1 calc R . . . .
C14A C 0.7931(5) 0.0082(5) 0.3778(3) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.815149 -0.043535 0.380599 0.035 Uiso 1 1 calc R . . . .
C15A C 0.8023(4) 0.0609(5) 0.4180(3) 0.0261(19) Uani 1 1 d . . . . .
C16A C 0.7689(4) 0.1344(4) 0.4121(3) 0.0236(18) Uani 1 1 d . . . . .
H16A H 0.776129 0.171173 0.438936 0.028 Uiso 1 1 calc R . . . .
C17A C 0.8385(4) 0.0343(5) 0.4688(3) 0.0262(18) Uani 1 1 d . . . . .
C18A C 0.7720(5) -0.0051(5) 0.4979(3) 0.031(2) Uani 1 1 d . . . . .
H18D H 0.794051 -0.024055 0.530446 0.047 Uiso 1 1 calc GR . . . .
H18E H 0.749987 -0.049871 0.478376 0.047 Uiso 1 1 calc GR . . . .
H18F H 0.729118 0.033301 0.503516 0.047 Uiso 1 1 calc GR . . . .
C19A C 0.9092(5) -0.0230(4) 0.4649(3) 0.0281(19) Uani 1 1 d . . . . .
H19D H 0.952703 0.002923 0.447284 0.042 Uiso 1 1 calc GR . . . .
H19E H 0.891583 -0.070174 0.446171 0.042 Uiso 1 1 calc GR . . . .
H19F H 0.928586 -0.038271 0.498874 0.042 Uiso 1 1 calc GR . . . .
C20A C 0.9183(4) 0.1570(5) 0.4894(3) 0.0243(18) Uani 1 1 d . . . . .
C21A C 0.9119(5) 0.3377(5) 0.4728(3) 0.0252(18) Uani 1 1 d . . . . .
C22A C 0.9556(4) 0.4085(4) 0.4533(3) 0.0217(18) Uani 1 1 d . . . . .
C23A C 1.0360(5) 0.4263(5) 0.4638(3) 0.0280(19) Uani 1 1 d . . . . .
H23A H 1.067348 0.394556 0.486521 0.034 Uiso 1 1 calc R . . . .
C24A C 1.0694(5) 0.4906(5) 0.4408(3) 0.0280(19) Uani 1 1 d . . . . .
H24A H 1.125236 0.500098 0.446891 0.034 Uiso 1 1 calc R . . . .
C25A C 0.9505(5) 0.5241(5) 0.4015(3) 0.033(2) Uani 1 1 d . . . . .
H25A H 0.919894 0.559016 0.380386 0.040 Uiso 1 1 calc R . . . .
C26A C 0.9123(5) 0.4592(5) 0.4213(3) 0.0289(19) Uani 1 1 d . . . . .
H26A H 0.857084 0.449471 0.413205 0.035 Uiso 1 1 calc R . . . .
O1S O 0.3116(3) 0.1654(3) 0.4341(2) 0.0341(14) Uani 1 1 d . . . . .
C1S C 0.3190(4) 0.1623(5) 0.3887(3) 0.031(2) Uani 1 1 d . . . . .
C2S C 0.2698(5) 0.1055(5) 0.3576(3) 0.037(2) Uani 1 1 d . . . . .
H2SA H 0.216733 0.129909 0.349758 0.044 Uiso 1 1 calc R . . . .
H2SB H 0.260486 0.057731 0.378170 0.044 Uiso 1 1 calc R . . . .
C3S C 0.3058(5) 0.0797(5) 0.3082(3) 0.040(2) Uani 1 1 d . . . . .
H3SA H 0.350833 0.042596 0.315385 0.047 Uiso 1 1 calc R . . . .
H3SB H 0.264463 0.051684 0.287157 0.047 Uiso 1 1 calc R . . . .
C4S C 0.3360(5) 0.1508(5) 0.2798(3) 0.041(2) Uani 1 1 d . . . . .
H4SA H 0.290870 0.187522 0.272108 0.050 Uiso 1 1 calc R . . . .
H4SB H 0.358149 0.133455 0.247478 0.050 Uiso 1 1 calc R . . . .
C5S C 0.4018(5) 0.1937(5) 0.3117(3) 0.036(2) Uani 1 1 d . . . . .
H5SA H 0.447706 0.157459 0.318310 0.043 Uiso 1 1 calc R . . . .
H5SB H 0.421440 0.239843 0.292788 0.043 Uiso 1 1 calc R . . . .
C6S C 0.3690(5) 0.2215(5) 0.3618(3) 0.033(2) Uani 1 1 d . . . . .
H6SA H 0.415024 0.236740 0.384501 0.040 Uiso 1 1 calc R . . . .
H6SB H 0.336141 0.269475 0.355444 0.040 Uiso 1 1 calc R . . . .
O1SA O 0.3051(4) 0.4075(4) 0.2842(3) 0.0602(19) Uani 1 1 d . . . . .
C1SA C 0.3718(5) 0.4330(5) 0.2947(4) 0.038(2) Uani 1 1 d . . . . .
C2SA C 0.3960(7) 0.4542(6) 0.3484(4) 0.055(3) Uani 1 1 d . . . . .
H2SC H 0.435686 0.415308 0.361965 0.066 Uiso 1 1 calc R . . . .
H2SD H 0.348293 0.452484 0.369532 0.066 Uiso 1 1 calc R . . . .
C3SA C 0.4329(7) 0.5376(6) 0.3501(4) 0.070(3) Uani 1 1 d . . . . .
H3SC H 0.452601 0.549748 0.384883 0.084 Uiso 1 1 calc R . . . .
H3SD H 0.391379 0.577043 0.340117 0.084 Uiso 1 1 calc R . . . .
C4SA C 0.5034(6) 0.5425(7) 0.3139(5) 0.083(4) Uani 1 1 d . . . . .
H4SC H 0.527105 0.596216 0.315190 0.099 Uiso 1 1 calc R . . . .
H4SD H 0.545796 0.504192 0.324409 0.099 Uiso 1 1 calc R . . . .
C5SA C 0.4735(6) 0.5243(7) 0.2607(5) 0.074(4) Uani 1 1 d . . . . .
H5SC H 0.435084 0.565905 0.249299 0.088 Uiso 1 1 calc R . . . .
H5SD H 0.519405 0.525256 0.238072 0.088 Uiso 1 1 calc R . . . .
C6SA C 0.4326(6) 0.4449(8) 0.2567(4) 0.068(3) Uani 1 1 d . . . . .
H6SC H 0.406602 0.439640 0.222689 0.082 Uiso 1 1 calc R . . . .
H6SD H 0.473812 0.402802 0.260433 0.082 Uiso 1 1 calc R . . . .
O1SB O 0.8127(3) 0.3323(4) 0.5755(2) 0.0426(15) Uani 1 1 d . . . . .
C1SB C 0.8338(5) 0.3490(5) 0.6180(3) 0.036(2) Uani 1 1 d . . . . .
C2SB C 0.9005(5) 0.3053(5) 0.6471(3) 0.037(2) Uani 1 1 d . . . . .
H2SE H 0.909973 0.254220 0.630086 0.045 Uiso 1 1 calc R . . . .
H2SF H 0.950517 0.336738 0.645687 0.045 Uiso 1 1 calc R . . . .
C3SB C 0.8834(6) 0.2894(6) 0.7017(3) 0.054(3) Uani 1 1 d . . . . .
H3SE H 0.842903 0.246649 0.703469 0.065 Uiso 1 1 calc R . . . .
H3SF H 0.933273 0.270884 0.719460 0.065 Uiso 1 1 calc R . . . .
C4SB C 0.8529(5) 0.3614(5) 0.7279(3) 0.044(2) Uani 1 1 d . . . . .
H4SE H 0.895547 0.402200 0.729602 0.053 Uiso 1 1 calc R . . . .
H4SF H 0.839652 0.347418 0.762907 0.053 Uiso 1 1 calc R . . . .
C5SB C 0.7787(6) 0.3948(7) 0.7006(3) 0.057(3) Uani 1 1 d . . . . .
H5SE H 0.761447 0.443387 0.717965 0.069 Uiso 1 1 calc R . . . .
H5SF H 0.734382 0.355828 0.701758 0.069 Uiso 1 1 calc R . . . .
C6SB C 0.7950(6) 0.4140(5) 0.6460(3) 0.045(2) Uani 1 1 d . . . . .
H6SE H 0.743486 0.427586 0.628278 0.054 Uiso 1 1 calc R . . . .
H6SF H 0.830062 0.461242 0.645192 0.054 Uiso 1 1 calc R . . . .
O1SC O 0.8319(4) 0.4134(4) 0.2423(3) 0.069(2) Uani 1 1 d . . . . .
C1SC C 0.8932(6) 0.4409(5) 0.2254(4) 0.045(3) Uani 1 1 d . . . . .
C2SC C 0.9371(6) 0.5072(6) 0.2509(3) 0.045(2) Uani 1 1 d . . . . .
H2SG H 0.990767 0.488844 0.263247 0.054 Uiso 1 1 calc R . . . .
H2SH H 0.907045 0.525108 0.280321 0.054 Uiso 1 1 calc R . . . .
C3SC C 0.9467(6) 0.5761(5) 0.2144(4) 0.052(3) Uani 1 1 d . . . . .
H3SG H 0.893322 0.599050 0.205439 0.063 Uiso 1 1 calc R . . . .
H3SH H 0.980211 0.617895 0.230788 0.063 Uiso 1 1 calc R . . . .
C4SC C 0.9862(7) 0.5475(7) 0.1669(5) 0.074(4) Uani 1 1 d . . . . .
H4SG H 0.991753 0.592288 0.143258 0.089 Uiso 1 1 calc R . . . .
H4SH H 1.040758 0.527191 0.175758 0.089 Uiso 1 1 calc R . . . .
C5SC C 0.9376(7) 0.4837(6) 0.1418(4) 0.060(3) Uani 1 1 d . . . . .
H5SG H 0.965151 0.465216 0.111527 0.072 Uiso 1 1 calc R . . . .
H5SH H 0.884574 0.505261 0.130609 0.072 Uiso 1 1 calc R . . . .
C6SC C 0.9251(6) 0.4132(5) 0.1773(3) 0.051(3) Uani 1 1 d . . . . .
H6SG H 0.886886 0.375252 0.161043 0.061 Uiso 1 1 calc R . . . .
H6SH H 0.976879 0.385601 0.183813 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.232(9) . ?
O2 C7 1.219(9) . ?
O3 C20 1.222(9) . ?
O4 C21 1.225(8) . ?
N1 C1 1.321(11) . ?
N1 C5 1.346(10) . ?
N2 H2 0.8800 . ?
N2 N3 1.381(8) . ?
N2 C6 1.343(9) . ?
N3 H3 0.8800 . ?
N3 C7 1.387(10) . ?
N4 H4 0.8800 . ?
N4 C7 1.359(9) . ?
N4 C8 1.485(10) . ?
N5 H5 0.8800 . ?
N5 C17 1.479(9) . ?
N5 C20 1.350(9) . ?
N6 H6 0.8618 . ?
N6 N7 1.391(8) . ?
N6 C20 1.408(10) . ?
N7 H7 0.8800 . ?
N7 C21 1.348(9) . ?
N8 C24 1.334(10) . ?
N8 C25 1.328(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(11) . ?
C2 H2A 0.9500 . ?
C2 C3 1.382(10) . ?
C3 C4 1.400(11) . ?
C3 C6 1.512(11) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(11) . ?
C5 H5A 0.9500 . ?
C8 C9 1.527(11) . ?
C8 C10 1.508(11) . ?
C8 C11 1.550(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.380(11) . ?
C11 C16 1.391(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(11) . ?
C15 C16 1.378(11) . ?
C15 C17 1.557(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.534(11) . ?
C17 C19 1.522(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.499(11) . ?
C22 C23 1.397(10) . ?
C22 C26 1.368(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(12) . ?
C26 H26 0.9500 . ?
O1A C6A 1.218(9) . ?
O2A C7A 1.233(9) . ?
O3A C20A 1.224(8) . ?
O4A C21A 1.220(9) . ?
N1A C1A 1.335(11) . ?
N1A C5A 1.320(12) . ?
N2A H2AA 0.8800 . ?
N2A N3A 1.379(8) . ?
N2A C6A 1.340(9) . ?
N3A H3A 0.8800 . ?
N3A C7A 1.392(10) . ?
N4A H4AA 0.8800 . ?
N4A C7A 1.354(9) . ?
N4A C8A 1.464(9) . ?
N5A H5AA 0.8800 . ?
N5A C17A 1.482(9) . ?
N5A C20A 1.341(9) . ?
N6A H6A 0.8800 . ?
N6A N7A 1.381(8) . ?
N6A C20A 1.393(10) . ?
N7A H7A 0.8800 . ?
N7A C21A 1.350(10) . ?
N8A C24A 1.330(10) . ?
N8A C25A 1.342(10) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.385(11) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.366(11) . ?
C3A C4A 1.381(11) . ?
C3A C6A 1.522(11) . ?
C4A H4AB 0.9500 . ?
C4A C5A 1.389(12) . ?
C5A H5AB 0.9500 . ?
C8A C9A 1.533(10) . ?
C8A C10A 1.544(10) . ?
C8A C11A 1.537(11) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.396(11) . ?
C11A C16A 1.387(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.375(11) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.387(11) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.393(11) . ?
C15A C16A 1.368(10) . ?
C15A C17A 1.525(11) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.526(11) . ?
C17A C19A 1.530(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A C22A 1.503(11) . ?
C22A C23A 1.389(10) . ?
C22A C26A 1.389(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.374(11) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.382(11) . ?
C26A H26A 0.9500 . ?
O1S C1S 1.216(9) . ?
C1S C2S 1.491(11) . ?
C1S C6S 1.499(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.525(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.516(11) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.540(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.530(11) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
O1SA C1SA 1.213(10) . ?
C1SA C2SA 1.507(13) . ?
C1SA C6SA 1.470(12) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C2SA C3SA 1.538(14) . ?
C3SA H3SC 0.9900 . ?
C3SA H3SD 0.9900 . ?
C3SA C4SA 1.546(16) . ?
C4SA H4SC 0.9900 . ?
C4SA H4SD 0.9900 . ?
C4SA C5SA 1.510(15) . ?
C5SA H5SC 0.9900 . ?
C5SA H5SD 0.9900 . ?
C5SA C6SA 1.507(16) . ?
C6SA H6SC 0.9900 . ?
C6SA H6SD 0.9900 . ?
O1SB C1SB 1.203(10) . ?
C1SB C2SB 1.518(11) . ?
C1SB C6SB 1.486(12) . ?
C2SB H2SE 0.9900 . ?
C2SB H2SF 0.9900 . ?
C2SB C3SB 1.512(11) . ?
C3SB H3SE 0.9900 . ?
C3SB H3SF 0.9900 . ?
C3SB C4SB 1.501(12) . ?
C4SB H4SE 0.9900 . ?
C4SB H4SF 0.9900 . ?
C4SB C5SB 1.517(12) . ?
C5SB H5SE 0.9900 . ?
C5SB H5SF 0.9900 . ?
C5SB C6SB 1.519(12) . ?
C6SB H6SE 0.9900 . ?
C6SB H6SF 0.9900 . ?
O1SC C1SC 1.221(10) . ?
C1SC C2SC 1.488(13) . ?
C1SC C6SC 1.478(12) . ?
C2SC H2SG 0.9900 . ?
C2SC H2SH 0.9900 . ?
C2SC C3SC 1.527(13) . ?
C3SC H3SG 0.9900 . ?
C3SC H3SH 0.9900 . ?
C3SC C4SC 1.524(14) . ?
C4SC H4SG 0.9900 . ?
C4SC H4SH 0.9900 . ?
C4SC C5SC 1.491(14) . ?
C5SC H5SG 0.9900 . ?
C5SC H5SH 0.9900 . ?
C5SC C6SC 1.537(12) . ?
C6SC H6SG 0.9900 . ?
C6SC H6SH 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 115.6(7) . . ?
N3 N2 H2 120.0 . . ?
C6 N2 H2 120.0 . . ?
C6 N2 N3 120.1(6) . . ?
N2 N3 H3 120.3 . . ?
N2 N3 C7 119.4(6) . . ?
C7 N3 H3 120.3 . . ?
C7 N4 H4 118.1 . . ?
C7 N4 C8 123.8(6) . . ?
C8 N4 H4 118.1 . . ?
C17 N5 H5 117.8 . . ?
C20 N5 H5 117.8 . . ?
C20 N5 C17 124.5(6) . . ?
N7 N6 H6 111.2 . . ?
N7 N6 C20 116.6(6) . . ?
C20 N6 H6 112.1 . . ?
N6 N7 H7 120.8 . . ?
C21 N7 N6 118.5(6) . . ?
C21 N7 H7 120.8 . . ?
C25 N8 C24 115.1(7) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.0(8) . . ?
C2 C1 H1 117.5 . . ?
C1 C2 H2A 120.1 . . ?
C1 C2 C3 119.7(8) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 117.1(7) . . ?
C2 C3 C6 119.2(7) . . ?
C4 C3 C6 123.8(7) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 124.3(8) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
O1 C6 N2 122.4(7) . . ?
O1 C6 C3 120.5(7) . . ?
N2 C6 C3 117.1(7) . . ?
O2 C7 N3 122.3(7) . . ?
O2 C7 N4 124.9(8) . . ?
N4 C7 N3 112.8(7) . . ?
N4 C8 C9 110.3(6) . . ?
N4 C8 C10 105.7(6) . . ?
N4 C8 C11 109.4(6) . . ?
C9 C8 C11 112.2(7) . . ?
C10 C8 C9 110.3(7) . . ?
C10 C8 C11 108.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 120.9(7) . . ?
C12 C11 C16 118.6(7) . . ?
C16 C11 C8 120.5(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C17 120.2(7) . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 C17 120.5(7) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 C11 122.1(7) . . ?
C15 C16 H16 118.9 . . ?
N5 C17 C15 110.7(6) . . ?
N5 C17 C18 104.8(6) . . ?
N5 C17 C19 111.1(6) . . ?
C18 C17 C15 107.0(6) . . ?
C19 C17 C15 113.0(6) . . ?
C19 C17 C18 110.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N5 126.7(7) . . ?
O3 C20 N6 121.3(7) . . ?
N5 C20 N6 111.9(7) . . ?
O4 C21 N7 122.0(7) . . ?
O4 C21 C22 121.3(7) . . ?
N7 C21 C22 116.7(6) . . ?
C23 C22 C21 124.2(7) . . ?
C26 C22 C21 117.6(7) . . ?
C26 C22 C23 118.2(7) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 C22 117.5(7) . . ?
C24 C23 H23 121.3 . . ?
N8 C24 C23 125.4(7) . . ?
N8 C24 H24 117.3 . . ?
C23 C24 H24 117.3 . . ?
N8 C25 H25 117.6 . . ?
N8 C25 C26 124.8(8) . . ?
C26 C25 H25 117.6 . . ?
C22 C26 C25 119.0(7) . . ?
C22 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C5A N1A C1A 115.4(8) . . ?
N3A N2A H2AA 120.0 . . ?
C6A N2A H2AA 120.0 . . ?
C6A N2A N3A 120.0(6) . . ?
N2A N3A H3A 120.5 . . ?
N2A N3A C7A 119.1(6) . . ?
C7A N3A H3A 120.5 . . ?
C7A N4A H4AA 118.2 . . ?
C7A N4A C8A 123.6(7) . . ?
C8A N4A H4AA 118.2 . . ?
C17A N5A H5AA 117.1 . . ?
C20A N5A H5AA 117.1 . . ?
C20A N5A C17A 125.8(6) . . ?
N7A N6A H6A 122.3 . . ?
N7A N6A C20A 115.4(6) . . ?
C20A N6A H6A 122.3 . . ?
N6A N7A H7A 120.8 . . ?
C21A N7A N6A 118.5(6) . . ?
C21A N7A H7A 120.8 . . ?
C24A N8A C25A 116.6(7) . . ?
N1A C1A H1A 117.9 . . ?
N1A C1A C2A 124.1(8) . . ?
C2A C1A H1A 117.9 . . ?
C1A C2A H2AB 120.6 . . ?
C3A C2A C1A 118.8(8) . . ?
C3A C2A H2AB 120.6 . . ?
C2A C3A C4A 118.8(8) . . ?
C2A C3A C6A 116.9(7) . . ?
C4A C3A C6A 124.4(7) . . ?
C3A C4A H4AB 121.3 . . ?
C3A C4A C5A 117.4(8) . . ?
C5A C4A H4AB 121.3 . . ?
N1A C5A C4A 125.5(9) . . ?
N1A C5A H5AB 117.3 . . ?
C4A C5A H5AB 117.3 . . ?
O1A C6A N2A 123.1(7) . . ?
O1A C6A C3A 121.5(7) . . ?
N2A C6A C3A 115.4(7) . . ?
O2A C7A N3A 121.5(7) . . ?
O2A C7A N4A 124.8(8) . . ?
N4A C7A N3A 113.6(7) . . ?
N4A C8A C9A 110.9(6) . . ?
N4A C8A C10A 106.0(6) . . ?
N4A C8A C11A 110.2(6) . . ?
C9A C8A C10A 109.1(6) . . ?
C9A C8A C11A 112.7(6) . . ?
C11A C8A C10A 107.6(6) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A C8A 120.9(7) . . ?
C16A C11A C8A 121.9(7) . . ?
C16A C11A C12A 117.2(7) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.2(8) . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A H13A 119.5 . . ?
C12A C13A C14A 120.9(8) . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.1(8) . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C17A 121.0(7) . . ?
C16A C15A C14A 117.5(7) . . ?
C16A C15A C17A 121.0(7) . . ?
C11A C16A H16A 118.0 . . ?
C15A C16A C11A 124.0(8) . . ?
C15A C16A H16A 118.0 . . ?
N5A C17A C15A 111.2(6) . . ?
N5A C17A C18A 104.0(6) . . ?
N5A C17A C19A 109.9(6) . . ?
C15A C17A C18A 107.8(6) . . ?
C15A C17A C19A 114.0(6) . . ?
C18A C17A C19A 109.4(7) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O3A C20A N5A 125.3(7) . . ?
O3A C20A N6A 121.9(7) . . ?
N5A C20A N6A 112.7(6) . . ?
O4A C21A N7A 122.5(7) . . ?
O4A C21A C22A 121.2(7) . . ?
N7A C21A C22A 116.2(7) . . ?
C23A C22A C21A 125.3(7) . . ?
C26A C22A C21A 117.1(7) . . ?
C26A C22A C23A 117.5(7) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A C22A 119.1(8) . . ?
C24A C23A H23A 120.4 . . ?
N8A C24A C23A 124.1(7) . . ?
N8A C24A H24A 117.9 . . ?
C23A C24A H24A 117.9 . . ?
N8A C25A H25A 118.3 . . ?
N8A C25A C26A 123.5(7) . . ?
C26A C25A H25A 118.3 . . ?
C22A C26A H26A 120.4 . . ?
C25A C26A C22A 119.1(7) . . ?
C25A C26A H26A 120.4 . . ?
O1S C1S C2S 120.2(7) . . ?
O1S C1S C6S 121.4(7) . . ?
C2S C1S C6S 118.0(8) . . ?
C1S C2S H2SA 108.3 . . ?
C1S C2S H2SB 108.3 . . ?
C1S C2S C3S 115.8(7) . . ?
H2SA C2S H2SB 107.4 . . ?
C3S C2S H2SA 108.3 . . ?
C3S C2S H2SB 108.3 . . ?
C2S C3S H3SA 109.6 . . ?
C2S C3S H3SB 109.6 . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S C2S 110.4(7) . . ?
C4S C3S H3SA 109.6 . . ?
C4S C3S H3SB 109.6 . . ?
C3S C4S H4SA 109.7 . . ?
C3S C4S H4SB 109.7 . . ?
C3S C4S C5S 110.0(7) . . ?
H4SA C4S H4SB 108.2 . . ?
C5S C4S H4SA 109.7 . . ?
C5S C4S H4SB 109.7 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 108.1 . . ?
C6S C5S C4S 110.7(7) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
C1S C6S C5S 115.5(7) . . ?
C1S C6S H6SA 108.4 . . ?
C1S C6S H6SB 108.4 . . ?
C5S C6S H6SA 108.4 . . ?
C5S C6S H6SB 108.4 . . ?
H6SA C6S H6SB 107.5 . . ?
O1SA C1SA C2SA 120.7(8) . . ?
O1SA C1SA C6SA 122.6(9) . . ?
C6SA C1SA C2SA 116.7(9) . . ?
C1SA C2SA H2SC 109.7 . . ?
C1SA C2SA H2SD 109.7 . . ?
C1SA C2SA C3SA 109.8(8) . . ?
H2SC C2SA H2SD 108.2 . . ?
C3SA C2SA H2SC 109.7 . . ?
C3SA C2SA H2SD 109.7 . . ?
C2SA C3SA H3SC 109.7 . . ?
C2SA C3SA H3SD 109.7 . . ?
C2SA C3SA C4SA 110.0(9) . . ?
H3SC C3SA H3SD 108.2 . . ?
C4SA C3SA H3SC 109.7 . . ?
C4SA C3SA H3SD 109.7 . . ?
C3SA C4SA H4SC 109.7 . . ?
C3SA C4SA H4SD 109.7 . . ?
H4SC C4SA H4SD 108.2 . . ?
C5SA C4SA C3SA 109.7(8) . . ?
C5SA C4SA H4SC 109.7 . . ?
C5SA C4SA H4SD 109.7 . . ?
C4SA C5SA H5SC 109.1 . . ?
C4SA C5SA H5SD 109.1 . . ?
H5SC C5SA H5SD 107.9 . . ?
C6SA C5SA C4SA 112.3(9) . . ?
C6SA C5SA H5SC 109.1 . . ?
C6SA C5SA H5SD 109.1 . . ?
C1SA C6SA C5SA 113.2(9) . . ?
C1SA C6SA H6SC 108.9 . . ?
C1SA C6SA H6SD 108.9 . . ?
C5SA C6SA H6SC 108.9 . . ?
C5SA C6SA H6SD 108.9 . . ?
H6SC C6SA H6SD 107.8 . . ?
O1SB C1SB C2SB 123.0(8) . . ?
O1SB C1SB C6SB 121.6(8) . . ?
C6SB C1SB C2SB 115.4(8) . . ?
C1SB C2SB H2SE 108.7 . . ?
C1SB C2SB H2SF 108.7 . . ?
H2SE C2SB H2SF 107.6 . . ?
C3SB C2SB C1SB 114.4(7) . . ?
C3SB C2SB H2SE 108.7 . . ?
C3SB C2SB H2SF 108.7 . . ?
C2SB C3SB H3SE 109.1 . . ?
C2SB C3SB H3SF 109.1 . . ?
H3SE C3SB H3SF 107.9 . . ?
C4SB C3SB C2SB 112.3(8) . . ?
C4SB C3SB H3SE 109.1 . . ?
C4SB C3SB H3SF 109.1 . . ?
C3SB C4SB H4SE 109.4 . . ?
C3SB C4SB H4SF 109.4 . . ?
C3SB C4SB C5SB 111.3(8) . . ?
H4SE C4SB H4SF 108.0 . . ?
C5SB C4SB H4SE 109.4 . . ?
C5SB C4SB H4SF 109.4 . . ?
C4SB C5SB H5SE 109.4 . . ?
C4SB C5SB H5SF 109.4 . . ?
C4SB C5SB C6SB 111.3(8) . . ?
H5SE C5SB H5SF 108.0 . . ?
C6SB C5SB H5SE 109.4 . . ?
C6SB C5SB H5SF 109.4 . . ?
C1SB C6SB C5SB 114.5(8) . . ?
C1SB C6SB H6SE 108.6 . . ?
C1SB C6SB H6SF 108.6 . . ?
C5SB C6SB H6SE 108.6 . . ?
C5SB C6SB H6SF 108.6 . . ?
H6SE C6SB H6SF 107.6 . . ?
O1SC C1SC C2SC 121.5(9) . . ?
O1SC C1SC C6SC 121.9(9) . . ?
C6SC C1SC C2SC 116.5(8) . . ?
C1SC C2SC H2SG 109.6 . . ?
C1SC C2SC H2SH 109.6 . . ?
C1SC C2SC C3SC 110.4(8) . . ?
H2SG C2SC H2SH 108.1 . . ?
C3SC C2SC H2SG 109.6 . . ?
C3SC C2SC H2SH 109.6 . . ?
C2SC C3SC H3SG 109.7 . . ?
C2SC C3SC H3SH 109.7 . . ?
H3SG C3SC H3SH 108.2 . . ?
C4SC C3SC C2SC 109.9(8) . . ?
C4SC C3SC H3SG 109.7 . . ?
C4SC C3SC H3SH 109.7 . . ?
C3SC C4SC H4SG 109.5 . . ?
C3SC C4SC H4SH 109.5 . . ?
H4SG C4SC H4SH 108.1 . . ?
C5SC C4SC C3SC 110.8(8) . . ?
C5SC C4SC H4SG 109.5 . . ?
C5SC C4SC H4SH 109.5 . . ?
C4SC C5SC H5SG 109.3 . . ?
C4SC C5SC H5SH 109.3 . . ?
C4SC C5SC C6SC 111.8(9) . . ?
H5SG C5SC H5SH 107.9 . . ?
C6SC C5SC H5SG 109.3 . . ?
C6SC C5SC H5SH 109.3 . . ?
C1SC C6SC C5SC 110.2(8) . . ?
C1SC C6SC H6SG 109.6 . . ?
C1SC C6SC H6SH 109.6 . . ?
C5SC C6SC H6SG 109.6 . . ?
C5SC C6SC H6SH 109.6 . . ?
H6SG C6SC H6SH 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C21 C22 C23 176.7(7) . . . . ?
O4 C21 C22 C26 -2.7(11) . . . . ?
N1 C1 C2 C3 0.4(14) . . . . ?
N2 N3 C7 O2 2.5(11) . . . . ?
N2 N3 C7 N4 -179.5(6) . . . . ?
N3 N2 C6 O1 -5.6(11) . . . . ?
N3 N2 C6 C3 173.2(6) . . . . ?
N4 C8 C11 C12 160.9(7) . . . . ?
N4 C8 C11 C16 -22.8(9) . . . . ?
N6 N7 C21 O4 -1.6(11) . . . . ?
N6 N7 C21 C22 178.6(6) . . . . ?
N7 N6 C20 O3 20.7(10) . . . . ?
N7 N6 C20 N5 -162.9(6) . . . . ?
N7 C21 C22 C23 -3.4(11) . . . . ?
N7 C21 C22 C26 177.2(7) . . . . ?
N8 C25 C26 C22 -0.9(14) . . . . ?
C1 N1 C5 C4 -0.7(12) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C1 C2 C3 C6 178.6(7) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C2 C3 C6 O1 13.4(11) . . . . ?
C2 C3 C6 N2 -165.4(7) . . . . ?
C3 C4 C5 N1 0.8(12) . . . . ?
C4 C3 C6 O1 -167.9(7) . . . . ?
C4 C3 C6 N2 13.4(10) . . . . ?
C5 N1 C1 C2 0.0(13) . . . . ?
C6 N2 N3 C7 96.0(8) . . . . ?
C6 C3 C4 C5 -179.1(7) . . . . ?
C7 N4 C8 C9 66.4(9) . . . . ?
C7 N4 C8 C10 -174.3(6) . . . . ?
C7 N4 C8 C11 -57.5(9) . . . . ?
C8 N4 C7 O2 -15.7(11) . . . . ?
C8 N4 C7 N3 166.3(6) . . . . ?
C8 C11 C12 C13 176.9(7) . . . . ?
C8 C11 C16 C15 -178.1(7) . . . . ?
C9 C8 C11 C12 38.2(10) . . . . ?
C9 C8 C11 C16 -145.5(7) . . . . ?
C10 C8 C11 C12 -84.1(9) . . . . ?
C10 C8 C11 C16 92.2(9) . . . . ?
C11 C12 C13 C14 1.3(11) . . . . ?
C12 C11 C16 C15 -1.7(11) . . . . ?
C12 C13 C14 C15 -2.0(12) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C13 C14 C15 C17 173.0(7) . . . . ?
C14 C15 C16 C11 0.9(12) . . . . ?
C14 C15 C17 N5 168.6(7) . . . . ?
C14 C15 C17 C18 -77.8(9) . . . . ?
C14 C15 C17 C19 43.3(9) . . . . ?
C16 C11 C12 C13 0.5(11) . . . . ?
C16 C15 C17 N5 -19.5(10) . . . . ?
C16 C15 C17 C18 94.1(8) . . . . ?
C16 C15 C17 C19 -144.7(7) . . . . ?
C17 N5 C20 O3 -16.5(11) . . . . ?
C17 N5 C20 N6 167.3(6) . . . . ?
C17 C15 C16 C11 -171.1(7) . . . . ?
C20 N5 C17 C15 -62.6(9) . . . . ?
C20 N5 C17 C18 -177.6(7) . . . . ?
C20 N5 C17 C19 63.7(9) . . . . ?
C20 N6 N7 C21 86.8(8) . . . . ?
C21 C22 C23 C24 178.9(7) . . . . ?
C21 C22 C26 C25 -178.6(8) . . . . ?
C22 C23 C24 N8 0.2(12) . . . . ?
C23 C22 C26 C25 2.0(12) . . . . ?
C24 N8 C25 C26 -0.5(13) . . . . ?
C25 N8 C24 C23 0.8(12) . . . . ?
C26 C22 C23 C24 -1.7(11) . . . . ?
O4A C21A C22A C23A -176.3(7) . . . . ?
O4A C21A C22A C26A 2.4(11) . . . . ?
N1A C1A C2A C3A 2.5(13) . . . . ?
N2A N3A C7A O2A 3.6(10) . . . . ?
N2A N3A C7A N4A -178.5(6) . . . . ?
N3A N2A C6A O1A -6.8(11) . . . . ?
N3A N2A C6A C3A 171.5(6) . . . . ?
N4A C8A C11A C12A 169.1(6) . . . . ?
N4A C8A C11A C16A -14.2(9) . . . . ?
N6A N7A C21A O4A -0.3(11) . . . . ?
N6A N7A C21A C22A -178.0(6) . . . . ?
N7A N6A C20A O3A 21.6(10) . . . . ?
N7A N6A C20A N5A -160.9(6) . . . . ?
N7A C21A C22A C23A 1.5(11) . . . . ?
N7A C21A C22A C26A -179.8(7) . . . . ?
N8A C25A C26A C22A 1.5(13) . . . . ?
C1A N1A C5A C4A -0.3(14) . . . . ?
C1A C2A C3A C4A -2.3(12) . . . . ?
C1A C2A C3A C6A 178.0(7) . . . . ?
C2A C3A C4A C5A 0.9(12) . . . . ?
C2A C3A C6A O1A 9.2(11) . . . . ?
C2A C3A C6A N2A -169.1(7) . . . . ?
C3A C4A C5A N1A 0.4(14) . . . . ?
C4A C3A C6A O1A -170.5(8) . . . . ?
C4A C3A C6A N2A 11.2(11) . . . . ?
C5A N1A C1A C2A -1.2(13) . . . . ?
C6A N2A N3A C7A 92.8(8) . . . . ?
C6A C3A C4A C5A -179.4(8) . . . . ?
C7A N4A C8A C9A 63.6(9) . . . . ?
C7A N4A C8A C10A -178.1(7) . . . . ?
C7A N4A C8A C11A -62.0(9) . . . . ?
C8A N4A C7A O2A -13.8(11) . . . . ?
C8A N4A C7A N3A 168.4(6) . . . . ?
C8A C11A C12A C13A 176.7(7) . . . . ?
C8A C11A C16A C15A -178.5(7) . . . . ?
C9A C8A C11A C12A 44.5(9) . . . . ?
C9A C8A C11A C16A -138.7(7) . . . . ?
C10A C8A C11A C12A -75.8(8) . . . . ?
C10A C8A C11A C16A 101.0(8) . . . . ?
C11A C12A C13A C14A 2.1(12) . . . . ?
C12A C11A C16A C15A -1.6(11) . . . . ?
C12A C13A C14A C15A -2.2(12) . . . . ?
C13A C14A C15A C16A 0.4(11) . . . . ?
C13A C14A C15A C17A 172.6(7) . . . . ?
C14A C15A C16A C11A 1.6(11) . . . . ?
C14A C15A C17A N5A 164.4(6) . . . . ?
C14A C15A C17A C18A -82.1(9) . . . . ?
C14A C15A C17A C19A 39.6(10) . . . . ?
C16A C11A C12A C13A -0.2(11) . . . . ?
C16A C15A C17A N5A -23.6(9) . . . . ?
C16A C15A C17A C18A 89.9(8) . . . . ?
C16A C15A C17A C19A -148.5(7) . . . . ?
C17A N5A C20A O3A -13.2(12) . . . . ?
C17A N5A C20A N6A 169.4(6) . . . . ?
C17A C15A C16A C11A -170.7(7) . . . . ?
C20A N5A C17A C15A -62.0(9) . . . . ?
C20A N5A C17A C18A -177.8(7) . . . . ?
C20A N5A C17A C19A 65.2(9) . . . . ?
C20A N6A N7A C21A 83.5(8) . . . . ?
C21A C22A C23A C24A 176.1(7) . . . . ?
C21A C22A C26A C25A -178.5(7) . . . . ?
C22A C23A C24A N8A 3.6(12) . . . . ?
C23A C22A C26A C25A 0.3(11) . . . . ?
C24A N8A C25A C26A -0.7(12) . . . . ?
C25A N8A C24A C23A -1.9(12) . . . . ?
C26A C22A C23A C24A -2.6(11) . . . . ?
O1S C1S C2S C3S -154.5(7) . . . . ?
O1S C1S C6S C5S 155.7(7) . . . . ?
C1S C2S C3S C4S -47.2(10) . . . . ?
C2S C1S C6S C5S -32.0(10) . . . . ?
C2S C3S C4S C5S 60.5(9) . . . . ?
C3S C4S C5S C6S -59.5(9) . . . . ?
C4S C5S C6S C1S 44.6(10) . . . . ?
C6S C1S C2S C3S 33.2(11) . . . . ?
O1SA C1SA C2SA C3SA -130.0(10) . . . . ?
O1SA C1SA C6SA C5SA 132.8(10) . . . . ?
C1SA C2SA C3SA C4SA -55.0(11) . . . . ?
C2SA C1SA C6SA C5SA -47.1(12) . . . . ?
C2SA C3SA C4SA C5SA 59.6(12) . . . . ?
C3SA C4SA C5SA C6SA -56.3(13) . . . . ?
C4SA C5SA C6SA C1SA 49.6(13) . . . . ?
C6SA C1SA C2SA C3SA 49.9(11) . . . . ?
O1SB C1SB C2SB C3SB -138.7(9) . . . . ?
O1SB C1SB C6SB C5SB 137.4(9) . . . . ?
C1SB C2SB C3SB C4SB -47.5(11) . . . . ?
C2SB C1SB C6SB C5SB -41.9(11) . . . . ?
C2SB C3SB C4SB C5SB 55.9(11) . . . . ?
C3SB C4SB C5SB C6SB -56.6(11) . . . . ?
C4SB C5SB C6SB C1SB 49.7(12) . . . . ?
C6SB C1SB C2SB C3SB 40.6(10) . . . . ?
O1SC C1SC C2SC C3SC -124.2(10) . . . . ?
O1SC C1SC C6SC C5SC 126.2(10) . . . . ?
C1SC C2SC C3SC C4SC -54.2(11) . . . . ?
C2SC C1SC C6SC C5SC -50.4(12) . . . . ?
C2SC C3SC C4SC C5SC 58.5(12) . . . . ?
C3SC C4SC C5SC C6SC -57.6(12) . . . . ?
C4SC C5SC C6SC C1SC 52.0(12) . . . . ?
C6SC C1SC C2SC C3SC 52.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.531(2)
2 0.469(2)
# start Validation Reply Form
_vrf_PLAT029_2Cycl_twin          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: Most probably the low value is caused by the pecularities of the
statistic calculations in case of twin refinement. A hemisphere of the data
was collected. 
;
####################################################################### 
# 
# 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_2_18srv013
_database_code_depnum_ccdc_archive 'CCDC 1817001'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N8 O4'
_chemical_formula_sum            'C26 H30 N8 O4'
_chemical_formula_weight         518.58
_chemical_absolute_configuration unk
_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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   15.8133(5)
_cell_length_b                   15.8133(5)
_cell_length_c                   20.5773(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5145.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1195 before and 0.0432 after correction. The Ratio of minimum to maximum transmission is 0.9259. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41617
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3480
_reflns_number_total             3749
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.040
_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)+(0.0500P)²+1.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O1 O 0.82315(8) 0.36383(8) 0.24609(6) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.68922(8) 0.19409(7) 0.21724(5) 0.0168(2) Uani 1 1 d . . . . .
N1 N 1.02801(10) 0.38295(10) 0.06179(8) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.73597(8) 0.34230(8) 0.16102(6) 0.0135(2) Uani 1 1 d . . . . .
N3 N 0.66641(8) 0.33672(8) 0.20273(6) 0.0139(2) Uani 1 1 d . . . . .
N4 N 0.62012(8) 0.26997(8) 0.29500(6) 0.0131(2) Uani 1 1 d . . . . .
C1 C 0.88534(10) 0.36379(9) 0.14114(7) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.87703(10) 0.38656(10) 0.07605(7) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.95023(11) 0.39753(11) 0.03956(8) 0.0205(3) Uani 1 1 d . . . . .
C4 C 1.03473(12) 0.35921(14) 0.12416(10) 0.0289(4) Uani 1 1 d . . . . .
C5 C 0.96599(11) 0.35077(12) 0.16569(9) 0.0239(3) Uani 1 1 d . . . . .
C6 C 0.81260(10) 0.35587(9) 0.18758(7) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.66147(9) 0.26111(9) 0.23817(7) 0.0124(3) Uani 1 1 d . . . . .
C8 C 0.59756(9) 0.19915(10) 0.33827(7) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.52883(10) 0.14538(11) 0.30575(9) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.56188(10) 0.24073(11) 0.39994(8) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.67683(9) 0.14858(9) 0.35645(7) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.67712(11) 0.06031(10) 0.35763(8) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.750000 0.01685(15) 0.375000 0.0197(5) Uani 1 2 d S T P . .
C14 C 0.750000 0.19128(13) 0.375000 0.0129(4) Uani 1 2 d S T P . .
H2 H 0.7268(13) 0.3308(14) 0.1210(12) 0.019(5) Uiso 1 1 d . . . . .
H2A H 0.8241(15) 0.3946(15) 0.0565(11) 0.020(5) Uiso 1 1 d . . . . .
H3 H 0.6607(15) 0.3797(17) 0.2287(12) 0.028(6) Uiso 1 1 d . . . . .
H3A H 0.9477(14) 0.4190(15) -0.0057(11) 0.022(5) Uiso 1 1 d . . . . .
H4 H 0.6054(15) 0.3189(16) 0.3042(11) 0.024(5) Uiso 1 1 d . . . . .
H4A H 1.0942(16) 0.3477(16) 0.1419(12) 0.033(6) Uiso 1 1 d . . . . .
H5 H 0.9757(16) 0.3360(16) 0.2090(13) 0.036(7) Uiso 1 1 d . . . . .
H9A H 0.5071(18) 0.1007(17) 0.3368(13) 0.036(7) Uiso 1 1 d . . . . .
H9B H 0.5494(16) 0.1183(17) 0.2686(12) 0.030(6) Uiso 1 1 d . . . . .
H9C H 0.4839(16) 0.1820(15) 0.2936(12) 0.030(6) Uiso 1 1 d . . . . .
H10A H 0.5391(15) 0.1973(16) 0.4266(11) 0.023(5) Uiso 1 1 d . . . . .
H10B H 0.5141(17) 0.2799(15) 0.3866(11) 0.030(6) Uiso 1 1 d . . . . .
H10C H 0.6081(16) 0.2686(15) 0.4247(12) 0.029(6) Uiso 1 1 d . . . . .
H12 H 0.6282(15) 0.0273(14) 0.3442(11) 0.023(5) Uiso 1 1 d . . . . .
H13 H 0.750000 -0.041(2) 0.375000 0.025(8) Uiso 1 2 d S T P . .
H14 H 0.750000 0.251(2) 0.375000 0.016(7) Uiso 1 2 d S T 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 C6 1.2220(19) . ?
O2 C7 1.2252(19) . ?
N1 C3 1.332(2) . ?
N1 C4 1.341(3) . ?
N2 N3 1.3980(17) . ?
N2 C6 1.347(2) . ?
N2 H2 0.85(2) . ?
N3 C7 1.4027(19) . ?
N3 H3 0.87(3) . ?
N4 C7 1.3472(19) . ?
N4 C8 1.4745(19) . ?
N4 H4 0.83(3) . ?
C1 C2 1.393(2) . ?
C1 C5 1.387(2) . ?
C1 C6 1.501(2) . ?
C2 C3 1.391(2) . ?
C2 H2A 0.94(2) . ?
C3 H3A 0.99(2) . ?
C4 C5 1.389(3) . ?
C4 H4A 1.02(2) . ?
C5 H5 0.93(3) . ?
C8 C9 1.534(2) . ?
C8 C10 1.536(2) . ?
C8 C11 1.533(2) . ?
C9 H9A 1.01(3) . ?
C9 H9B 0.93(3) . ?
C9 H9C 0.95(2) . ?
C10 H10A 0.95(2) . ?
C10 H10B 1.01(3) . ?
C10 H10C 0.99(3) . ?
C11 C12 1.396(2) . ?
C11 C14 1.3930(18) . ?
C12 C13 1.389(2) . ?
C12 H12 0.97(2) . ?
C13 H13 0.92(4) . ?
C14 H14 0.94(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
C3 N1 C4 116.74(15) . . ?
N3 N2 H2 116.4(15) . . ?
C6 N2 N3 117.96(12) . . ?
C6 N2 H2 125.2(15) . . ?
N2 N3 C7 114.64(12) . . ?
N2 N3 H3 114.2(16) . . ?
C7 N3 H3 110.0(16) . . ?
C7 N4 C8 124.24(13) . . ?
C7 N4 H4 115.5(16) . . ?
C8 N4 H4 120.2(16) . . ?
C2 C1 C6 124.16(14) . . ?
C5 C1 C2 118.37(14) . . ?
C5 C1 C6 117.42(14) . . ?
C1 C2 H2A 122.1(14) . . ?
C3 C2 C1 118.23(15) . . ?
C3 C2 H2A 119.6(14) . . ?
N1 C3 C2 124.16(15) . . ?
N1 C3 H3A 114.8(13) . . ?
C2 C3 H3A 121.0(13) . . ?
N1 C4 C5 123.61(17) . . ?
N1 C4 H4A 117.5(14) . . ?
C5 C4 H4A 118.8(14) . . ?
C1 C5 C4 118.76(16) . . ?
C1 C5 H5 122.4(16) . . ?
C4 C5 H5 118.8(16) . . ?
O1 C6 N2 122.63(14) . . ?
O1 C6 C1 120.94(14) . . ?
N2 C6 C1 116.40(13) . . ?
O2 C7 N3 122.32(13) . . ?
O2 C7 N4 124.67(14) . . ?
N4 C7 N3 112.94(13) . . ?
N4 C8 C9 109.21(12) . . ?
N4 C8 C10 105.22(12) . . ?
N4 C8 C11 110.22(12) . . ?
C9 C8 C10 109.72(13) . . ?
C11 C8 C9 113.37(13) . . ?
C11 C8 C10 108.78(12) . . ?
C8 C9 H9A 110.6(15) . . ?
C8 C9 H9B 111.3(15) . . ?
C8 C9 H9C 107.9(15) . . ?
H9A C9 H9B 108(2) . . ?
H9A C9 H9C 110(2) . . ?
H9B C9 H9C 109(2) . . ?
C8 C10 H10A 107.9(14) . . ?
C8 C10 H10B 108.1(14) . . ?
C8 C10 H10C 110.1(14) . . ?
H10A C10 H10B 108(2) . . ?
H10A C10 H10C 108(2) . . ?
H10B C10 H10C 115(2) . . ?
C12 C11 C8 121.90(14) . . ?
C14 C11 C8 119.55(14) . . ?
C14 C11 C12 118.50(15) . . ?
C11 C12 H12 122.0(14) . . ?
C13 C12 C11 120.14(16) . . ?
C13 C12 H12 117.8(14) . . ?
C12 C13 C12 120.7(2) 14_645 . ?
C12 C13 H13 119.67(11) 14_645 . ?
C12 C13 H13 119.67(10) . . ?
C11 C14 C11 122.01(19) . 14_645 ?
C11 C14 H14 119.00(10) . . ?
C11 C14 H14 118.99(10) 14_645 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O2 0.85(2) 1.95(2) 2.8006(16) 172(2) 5 yes
N3 H3 N1 0.87(3) 2.35(3) 3.197(2) 164(2) 7_665 yes
N4 H4 N1 0.83(3) 2.43(3) 3.214(2) 157(2) 7_665 yes

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 N3 C7 O2 -29.9(2) . . . . ?
N3 N2 C6 O1 -0.4(2) . . . . ?
N4 C7 N3 N2 153.00(13) . . . . ?
C1 C6 N2 N3 -178.42(12) . . . . ?
C2 C1 C6 O1 -155.30(16) . . . . ?
C2 C1 C6 N2 22.7(2) . . . . ?
C5 C1 C6 O1 22.0(2) . . . . ?
C5 C1 C6 N2 -159.94(15) . . . . ?
C6 N2 N3 C7 -74.07(17) . . . . ?
C8 N4 C7 O2 -4.1(2) . . . . ?
C8 N4 C7 N3 172.93(12) . . . . ?
C9 C8 N4 C7 -69.16(18) . . . . ?
C9 C8 C11 C12 -14.6(2) . . . . ?
C9 C8 C11 C14 168.07(11) . . . . ?
C10 C8 N4 C7 173.12(14) . . . . ?
C10 C8 C11 C12 107.72(16) . . . . ?
C10 C8 C11 C14 -69.57(15) . . . . ?
C11 C8 N4 C7 56.01(18) . . . . ?
C12 C11 C8 N4 -137.40(14) . . . . ?
C14 C11 C8 N4 45.31(16) . . . . ?

_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_2h2od
_database_code_depnum_ccdc_archive 'CCDC 1817002'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N8 O4, H2 O'
_chemical_formula_sum            'C26 H32 N8 O5'
_chemical_formula_weight         536.59
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.0337(7)
_cell_length_b                   14.7317(14)
_cell_length_c                   19.8607(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2643.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7953
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1313 before and 0.1147 after correction. The Ratio of minimum to maximum transmission is 0.7058. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5290
_reflns_number_total             7018
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 1705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.036
_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)+(0.0960P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H7), N6(H6)
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4A), C5(H5A), C12(H12), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.7375(3) 0.39604(19) 0.51371(12) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.6629(3) 0.61239(18) 0.44428(12) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.6497(3) 0.50672(18) 0.78145(13) 0.0248(6) Uani 1 1 d . . . . .
O4 O 1.0201(3) 0.54578(19) 0.73471(12) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.5210(4) 0.1879(2) 0.33926(16) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.8202(3) 0.4609(2) 0.41759(15) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.829007 0.458038 0.374538 0.028 Uiso 1 1 d R . . . .
N3 N 0.8806(3) 0.5329(2) 0.45309(16) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.942361 0.515681 0.479625 0.027 Uiso 1 1 d R . . . .
N4 N 0.8256(3) 0.6454(2) 0.52874(15) 0.0214(6) Uani 1 1 d . . . . .
H4 H 0.891728 0.620407 0.550441 0.026 Uiso 1 1 d R . . . .
N5 N 0.6324(3) 0.4172(2) 0.68907(16) 0.0220(7) Uani 1 1 d . . . . .
H5 H 0.680738 0.379853 0.666290 0.026 Uiso 1 1 d R . . . .
N6 N 0.8345(4) 0.4045(2) 0.75856(16) 0.0249(7) Uani 1 1 d . . . . .
H7 H 0.923016 0.428078 0.850137 0.030 Uiso 1 1 d R . . . .
H6 H 0.883626 0.373728 0.727377 0.030 Uiso 1 1 d R . . . .
N7 N 0.9232(3) 0.4444(2) 0.80822(15) 0.0225(7) Uani 1 1 d . . . . .
N8 N 1.3258(4) 0.6101(3) 0.93907(19) 0.0398(9) Uani 1 1 d . . . . .
C1 C 0.5104(5) 0.1946(3) 0.4066(2) 0.0313(9) Uani 1 1 d . . . . .
H1 H 0.449460 0.152579 0.429945 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5850(5) 0.2608(3) 0.44349(19) 0.0275(8) Uani 1 1 d . . . . .
H2A H 0.573912 0.263836 0.491000 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6755(4) 0.3219(2) 0.41033(18) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.6920(4) 0.3130(2) 0.34092(18) 0.0236(8) Uani 1 1 d . . . . .
H4A H 0.756358 0.351942 0.316486 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6120(5) 0.2460(3) 0.3087(2) 0.0264(8) Uani 1 1 d . . . . .
H5A H 0.622515 0.240949 0.261211 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7473(4) 0.3951(2) 0.45167(18) 0.0210(7) Uani 1 1 d . . . . .
C7 C 0.7775(4) 0.5988(2) 0.47510(17) 0.0204(7) Uani 1 1 d . . . . .
C8 C 0.7406(4) 0.7162(2) 0.56409(18) 0.0218(8) Uani 1 1 d . . . . .
C9 C 0.7031(4) 0.7934(3) 0.51508(19) 0.0261(8) Uani 1 1 d . . . . .
H9A H 0.794245 0.815686 0.494022 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.655305 0.843032 0.539710 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.635830 0.770777 0.480197 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.8458(5) 0.7523(3) 0.61919(19) 0.0272(8) Uani 1 1 d . . . . .
H10A H 0.871411 0.702833 0.650083 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.796730 0.801026 0.644248 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.936195 0.775849 0.598206 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.6042(4) 0.6773(3) 0.59936(17) 0.0227(8) Uani 1 1 d . . . . .
C12 C 0.4904(4) 0.7338(3) 0.62123(19) 0.0274(8) Uani 1 1 d . . . . .
H12 H 0.493110 0.796781 0.611013 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3728(4) 0.6983(3) 0.6580(2) 0.0282(8) Uani 1 1 d . . . . .
H13 H 0.295000 0.737206 0.672298 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3680(4) 0.6067(3) 0.67412(19) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.286803 0.583273 0.699099 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4813(4) 0.5489(2) 0.65387(17) 0.0206(7) Uani 1 1 d . . . . .
C16 C 0.5974(4) 0.5850(2) 0.61585(17) 0.0212(7) Uani 1 1 d . . . . .
H16 H 0.673903 0.545704 0.600741 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4805(4) 0.4472(3) 0.67108(18) 0.0223(7) Uani 1 1 d . . . . .
C18 C 0.3753(4) 0.4228(3) 0.72928(19) 0.0272(9) Uani 1 1 d . . . . .
H18A H 0.387650 0.358565 0.740956 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.272780 0.433739 0.715390 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.398569 0.460400 0.768570 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.4353(4) 0.3921(3) 0.60880(19) 0.0270(8) Uani 1 1 d . . . . .
H19A H 0.504278 0.404795 0.571893 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.334829 0.409239 0.595162 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.437911 0.327246 0.619566 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.7024(4) 0.4483(2) 0.74450(18) 0.0216(7) Uani 1 1 d . . . . .
C21 C 1.0133(4) 0.5137(3) 0.79183(18) 0.0212(7) Uani 1 1 d . . . . .
C22 C 1.1142(4) 0.5481(3) 0.84638(18) 0.0229(8) Uani 1 1 d . . . . .
C23 C 1.2006(5) 0.6241(3) 0.8329(2) 0.0311(9) Uani 1 1 d . . . . .
H23 H 1.188454 0.656836 0.792027 0.037 Uiso 1 1 calc R . . . .
C24 C 1.3047(5) 0.6515(3) 0.8801(2) 0.0395(11) Uani 1 1 d . . . . .
H24 H 1.364499 0.702714 0.869867 0.047 Uiso 1 1 calc R . . . .
C25 C 1.2386(4) 0.5397(3) 0.9523(2) 0.0314(9) Uani 1 1 d . . . . .
H25 H 1.249160 0.510823 0.994813 0.038 Uiso 1 1 calc R . . . .
C26 C 1.1330(4) 0.5054(3) 0.9083(2) 0.0267(8) Uani 1 1 d . . . . .
H26 H 1.074965 0.454039 0.920168 0.032 Uiso 1 1 calc R . . . .
O1W O 1.0647(3) 0.5444(2) 0.59401(13) 0.0331(7) Uani 1 1 d . . . . .
H1WA H 1.144788 0.571907 0.603441 0.050 Uiso 1 1 d G . . . .
H1WB H 1.024073 0.534927 0.631995 0.050 Uiso 1 1 d G . . . .


_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 C6 1.235(4) . ?
O2 C7 1.220(4) . ?
O3 C20 1.227(4) . ?
O4 C21 1.230(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.333(5) . ?
N2 H2 0.8597 . ?
N2 N3 1.386(4) . ?
N2 C6 1.353(5) . ?
N3 H3 0.8084 . ?
N3 C7 1.414(5) . ?
N4 H4 0.8231 . ?
N4 C7 1.339(5) . ?
N4 C8 1.474(5) . ?
N5 H5 0.8357 . ?
N5 C17 1.485(5) . ?
N5 C20 1.350(5) . ?
N6 H6 0.8865 . ?
N6 N7 1.400(4) . ?
N6 C20 1.385(5) . ?
N7 H7 0.8666 . ?
N7 C21 1.346(5) . ?
N8 C24 1.333(6) . ?
N8 C25 1.329(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.382(5) . ?
C3 C4 1.393(5) . ?
C3 C6 1.504(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5A 0.9500 . ?
C8 C9 1.535(5) . ?
C8 C10 1.544(5) . ?
C8 C11 1.529(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(5) . ?
C11 C16 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 C16 1.397(5) . ?
C15 C17 1.537(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.539(5) . ?
C17 C19 1.534(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.503(5) . ?
C22 C23 1.392(5) . ?
C22 C26 1.391(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8504 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 116.7(4) . . ?
N3 N2 H2 120.5 . . ?
C6 N2 H2 120.5 . . ?
C6 N2 N3 119.0(3) . . ?
N2 N3 H3 111.3 . . ?
N2 N3 C7 115.1(3) . . ?
C7 N3 H3 117.9 . . ?
C7 N4 H4 115.0 . . ?
C7 N4 C8 124.9(3) . . ?
C8 N4 H4 116.4 . . ?
C17 N5 H5 123.3 . . ?
C20 N5 H5 114.8 . . ?
C20 N5 C17 121.9(3) . . ?
N7 N6 H6 114.9 . . ?
C20 N6 H6 121.9 . . ?
C20 N6 N7 116.1(3) . . ?
N6 N7 H7 124.0 . . ?
C21 N7 N6 119.6(3) . . ?
C21 N7 H7 116.4 . . ?
C25 N8 C24 116.5(4) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 C6 117.5(3) . . ?
C4 C3 C6 124.1(3) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 124.8(4) . . ?
N1 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
O1 C6 N2 121.7(3) . . ?
O1 C6 C3 121.4(3) . . ?
N2 C6 C3 116.8(3) . . ?
O2 C7 N3 121.1(3) . . ?
O2 C7 N4 126.2(3) . . ?
N4 C7 N3 112.6(3) . . ?
N4 C8 C9 109.7(3) . . ?
N4 C8 C10 105.1(3) . . ?
N4 C8 C11 111.9(3) . . ?
C9 C8 C10 109.3(3) . . ?
C11 C8 C9 113.0(3) . . ?
C11 C8 C10 107.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 120.9(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C8 120.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 118.4(3) . . ?
C14 C15 C17 121.9(3) . . ?
C16 C15 C17 119.7(3) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 121.9(4) . . ?
C15 C16 H16 119.0 . . ?
N5 C17 C15 109.8(3) . . ?
N5 C17 C18 108.7(3) . . ?
N5 C17 C19 106.4(3) . . ?
C15 C17 C18 113.5(3) . . ?
C19 C17 C15 109.7(3) . . ?
C19 C17 C18 108.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N5 122.9(3) . . ?
O3 C20 N6 122.7(3) . . ?
N5 C20 N6 114.2(3) . . ?
O4 C21 N7 123.0(3) . . ?
O4 C21 C22 120.4(3) . . ?
N7 C21 C22 116.6(3) . . ?
C23 C22 C21 118.2(4) . . ?
C26 C22 C21 124.0(3) . . ?
C26 C22 C23 117.7(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.5 . . ?
N8 C24 C23 123.9(4) . . ?
N8 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
N8 C25 H25 117.7 . . ?
N8 C25 C26 124.5(4) . . ?
C26 C25 H25 117.7 . . ?
C22 C26 H26 120.8 . . ?
C25 C26 C22 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O3 0.86 1.93 2.759(4) 161.6 2_664 yes
N3 H3 O1W 0.81 2.56 3.260(4) 145.5 . yes
N4 H4 O1W 0.82 2.11 2.925(4) 171.9 . yes
N7 H7 O2 0.87 2.11 2.934(4) 158.5 2_665 yes
N6 H6 N1 0.89 2.03 2.909(5) 172.1 3_556 yes
O1W H1WB O4 0.85 2.05 2.823(4) 151.5 . yes

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 N3 C7 O2 -28.3(5) . . . . ?
N3 N2 C6 O1 -2.5(5) . . . . ?
N4 C7 N3 N2 155.6(3) . . . . ?
N5 C20 N6 N7 169.3(3) . . . . ?
N6 N7 C21 O4 1.5(5) . . . . ?
N7 N6 C20 O3 -14.6(5) . . . . ?
C2 C3 C6 O1 6.6(5) . . . . ?
C2 C3 C6 N2 -172.0(3) . . . . ?
C3 C6 N2 N3 176.1(3) . . . . ?
C4 C3 C6 O1 -174.8(4) . . . . ?
C4 C3 C6 N2 6.7(5) . . . . ?
C6 N2 N3 C7 -76.2(4) . . . . ?
C8 N4 C7 O2 6.2(6) . . . . ?
C8 N4 C7 N3 -178.0(3) . . . . ?
C9 C8 N4 C7 -59.6(4) . . . . ?
C9 C8 C11 C12 -39.6(5) . . . . ?
C9 C8 C11 C16 146.3(3) . . . . ?
C10 C8 N4 C7 -177.1(3) . . . . ?
C10 C8 C11 C12 81.1(4) . . . . ?
C10 C8 C11 C16 -93.0(4) . . . . ?
C11 C8 N4 C7 66.6(4) . . . . ?
C12 C11 C8 N4 -164.0(3) . . . . ?
C14 C15 C17 N5 -140.2(3) . . . . ?
C14 C15 C17 C18 -18.4(5) . . . . ?
C14 C15 C17 C19 103.2(4) . . . . ?
C15 C17 N5 C20 65.5(4) . . . . ?
C16 C11 C8 N4 21.9(4) . . . . ?
C16 C15 C17 N5 40.9(4) . . . . ?
C16 C15 C17 C18 162.7(3) . . . . ?
C16 C15 C17 C19 -75.7(4) . . . . ?
C17 N5 C20 O3 -4.2(5) . . . . ?
C17 N5 C20 N6 171.8(3) . . . . ?
C18 C17 N5 C20 -59.1(4) . . . . ?
C19 C17 N5 C20 -175.8(3) . . . . ?
C20 N6 N7 C21 -82.8(4) . . . . ?
C22 C21 N7 N6 -175.1(3) . . . . ?
C23 C22 C21 O4 8.2(5) . . . . ?
C23 C22 C21 N7 -175.1(3) . . . . ?
C26 C22 C21 O4 -167.9(4) . . . . ?
C26 C22 C21 N7 8.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_iucr_refine_instructins_details 
;
TITL 2H2OD in P212121 #19
REM reset to P212121 #19
CELL 0.71073 9.0337 14.7317 19.8607 90 90 90
ZERR 4 0.0007 0.0014 0.0015 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 104 128 32 20
EQIV $1 1.5-X,1-Y,-0.5+Z
EQIV $2 0.5+X,0.5-Y,1-Z
EQIV $3 1.5-X,1-Y,0.5+Z

L.S. 9
PLAN  5
SIZE 0.11 0.12 0.22
TEMP -153.15
CONF C2 C3 C6 O1
CONF C4 C3 C6 O1
CONF C2 C3 C6 N2
CONF C4 C3 C6 N2
CONF N3 N2 C6 O1
CONF C3 C6 N2 N3
CONF C6 N2 N3 C7
CONF N2 N3 C7 O2
CONF N4 C7 N3 N2
CONF C8 N4 C7 O2
CONF C8 N4 C7 N3
CONF C9 C8 N4 C7
CONF C10 C8 N4 C7
CONF C11 C8 N4 C7
CONF C12 C11 C8 N4
CONF C16 C11 C8 N4
CONF C9 C8 C11 C12
CONF C9 C8 C11 C16
CONF C10 C8 C11 C12
CONF C10 C8 C11 C16
CONF C14 C15 C17 N5
CONF C16 C15 C17 N5
CONF C14 C15 C17 C18
CONF C16 C15 C17 C18
CONF C14 C15 C17 C19
CONF C16 C15 C17 C19
CONF C15 C17 N5 C20
CONF C18 C17 N5 C20
CONF C19 C17 N5 C20
CONF C17 N5 C20 O3
CONF C17 N5 C20 N6
CONF N7 N6 C20 O3
CONF N5 C20 N6 N7
CONF C20 N6 N7 C21
CONF N6 N7 C21 O4
CONF C22 C21 N7 N6
CONF C23 C22 C21 O4
CONF C23 C22 C21 N7
CONF C26 C22 C21 O4
CONF C26 C22 C21 N7
HTAB N2 O3_$1
HTAB N4 O1W
HTAB N6 N1_$2
HTAB N7 O2_$3
HTAB O1W O4
HTAB N3 O1W
BOND $h
fmap 2
acta 
OMIT -2 58
WGHT 0.096
FVAR 0.18522
REM <olex2.extras>
REM <HklSrc "%.\\2H2OD.hkl">
REM </olex2.extras>

O1    4     0.73751  0.39604  0.51371  11.00000  0.02871  0.03321  0.02044 =
 -0.00068 -0.00091 -0.00038 
O2    4     0.66287  0.61239  0.44428  11.00000  0.02213  0.02974  0.02312 =
 -0.00336 -0.00567  0.00148 
O3    4     0.64969  0.50672  0.78145  11.00000  0.02405  0.02837  0.02202 =
 -0.00486 -0.00128  0.00246 
O4    4     1.02011  0.54578  0.73471  11.00000  0.02811  0.03417  0.02054 =
 0.00094  0.00223 -0.00192 
N1    3     0.52103  0.18786  0.33926  11.00000  0.03072  0.02834  0.02782 =
 -0.00251  0.00342 -0.00482 
N2    3     0.82024  0.46089  0.41759  11.00000  0.02201  0.02621  0.02179 =
 -0.00378  0.00108 -0.00309 
AFIX 3
H2    2     0.82901  0.45804  0.37454  11.00000 -1.20000 
AFIX 0
N3    3     0.88058  0.53290  0.45310  11.00000  0.01879  0.02675  0.02264 =
 -0.00237 -0.00539  0.00222 
AFIX 3
H3    2     0.94236  0.51568  0.47963  11.00000 -1.20000 
AFIX 0
N4    3     0.82562  0.64536  0.52874  11.00000  0.01612  0.02784  0.02030 =
 -0.00010 -0.00109 -0.00070 
AFIX 3
H4    2     0.89173  0.62041  0.55044  11.00000 -1.20000 
AFIX 0
N5    3     0.63236  0.41720  0.68907  11.00000  0.01967  0.02341  0.02307 =
 -0.00193  0.00231  0.00075 
AFIX 3
H5    2     0.68074  0.37985  0.66629  11.00000 -1.20000 
AFIX 0
N6    3     0.83455  0.40453  0.75856  11.00000  0.02052  0.02811  0.02594 =
 -0.00392 -0.00220  0.00228 
AFIX 3
H7    2     0.92302  0.42808  0.85014  11.00000 -1.20000 
AFIX 0
AFIX 3
H6    2     0.88363  0.37373  0.72738  11.00000 -1.20000 
AFIX 0
N7    3     0.92320  0.44442  0.80822  11.00000  0.02103  0.02819  0.01829 =
 0.00164 -0.00421 -0.00088 
N8    3     1.32580  0.61013  0.93907  11.00000  0.03039  0.04417  0.04485 =
 -0.01793 -0.00824  0.00213 
C1    1     0.51040  0.19463  0.40657  11.00000  0.03657  0.03087  0.02647 =
 0.00140  0.00325 -0.00714 
AFIX 43
H1    2     0.44946  0.15258  0.42995  11.00000 -1.20000 
AFIX 0
C2    1     0.58505  0.26077  0.44349  11.00000  0.03368  0.03041  0.01856 =
 0.00056  0.00042  0.00069 
AFIX 43
H2a   2     0.57391  0.26384  0.49100  11.00000 -1.20000 
AFIX 0
C3    1     0.67546  0.32186  0.41033  11.00000  0.01932  0.02129  0.02280 =
 0.00005 -0.00022  0.00567 
C4    1     0.69197  0.31302  0.34092  11.00000  0.02386  0.02324  0.02375 =
 0.00208  0.00086  0.00319 
AFIX 43
H4a   2     0.75636  0.35194  0.31649  11.00000 -1.20000 
AFIX 0
C5    1     0.61198  0.24600  0.30866  11.00000  0.02943  0.02700  0.02264 =
 -0.00137  0.00283  0.00426 
AFIX 43
H5a   2     0.62252  0.24095  0.26121  11.00000 -1.20000 
AFIX 0
C6    1     0.74734  0.39512  0.45167  11.00000  0.01803  0.02397  0.02113 =
 -0.00125 -0.00228  0.00481 
C7    1     0.77755  0.59878  0.47510  11.00000  0.01892  0.02259  0.01973 =
 0.00351  0.00266 -0.00368 
C8    1     0.74062  0.71623  0.56409  11.00000  0.02004  0.02539  0.01987 =
 -0.00303  0.00041 -0.00377 
C9    1     0.70311  0.79340  0.51508  11.00000  0.02529  0.02646  0.02656 =
 0.00087  0.00196 -0.00009 
AFIX 137
H9a   2     0.79424  0.81569  0.49402  11.00000 -1.50000 
H9b   2     0.65531  0.84303  0.53971  11.00000 -1.50000 
H9c   2     0.63583  0.77078  0.48020  11.00000 -1.50000 
AFIX 0
C10   1     0.84584  0.75228  0.61919  11.00000  0.02648  0.03218  0.02307 =
 -0.00947 -0.00076 -0.00382 
AFIX 137
H10a  2     0.87141  0.70283  0.65008  11.00000 -1.50000 
H10b  2     0.79673  0.80103  0.64425  11.00000 -1.50000 
H10c  2     0.93620  0.77585  0.59821  11.00000 -1.50000 
AFIX 0
C11   1     0.60421  0.67729  0.59936  11.00000  0.02007  0.03145  0.01670 =
 0.00074 -0.00189 -0.00252 
C12   1     0.49044  0.73381  0.62123  11.00000  0.02765  0.02625  0.02818 =
 0.00000 -0.00093  0.00096 
AFIX 43
H12   2     0.49311  0.79678  0.61101  11.00000 -1.20000 
AFIX 0
C13   1     0.37280  0.69831  0.65804  11.00000  0.02432  0.03348  0.02683 =
 0.00110  0.00349  0.00704 
AFIX 43
H13   2     0.29500  0.73721  0.67230  11.00000 -1.20000 
AFIX 0
C14   1     0.36797  0.60667  0.67412  11.00000  0.02149  0.03525  0.02267 =
 0.00169  0.00406  0.00002 
AFIX 43
H14   2     0.28680  0.58327  0.69910  11.00000 -1.20000 
AFIX 0
C15   1     0.48131  0.54889  0.65387  11.00000  0.01849  0.02482  0.01839 =
 -0.00119 -0.00519 -0.00321 
C16   1     0.59737  0.58496  0.61585  11.00000  0.01792  0.02492  0.02067 =
 -0.00308 -0.00012  0.00128 
AFIX 43
H16   2     0.67390  0.54570  0.60074  11.00000 -1.20000 
AFIX 0
C17   1     0.48047  0.44720  0.67109  11.00000  0.01940  0.02470  0.02272 =
 -0.00042 -0.00015 -0.00299 
C18   1     0.37532  0.42276  0.72928  11.00000  0.02107  0.03320  0.02729 =
 0.00210  0.00394 -0.00158 
AFIX 137
H18a  2     0.38765  0.35857  0.74096  11.00000 -1.50000 
H18b  2     0.27278  0.43374  0.71539  11.00000 -1.50000 
H18c  2     0.39857  0.46040  0.76857  11.00000 -1.50000 
AFIX 0
C19   1     0.43529  0.39215  0.60880  11.00000  0.02411  0.02834  0.02855 =
 -0.00455 -0.00333 -0.00388 
AFIX 137
H19a  2     0.50428  0.40480  0.57189  11.00000 -1.50000 
H19b  2     0.33483  0.40924  0.59516  11.00000 -1.50000 
H19c  2     0.43791  0.32725  0.61957  11.00000 -1.50000 
AFIX 0
C20   1     0.70241  0.44833  0.74450  11.00000  0.01995  0.02066  0.02424 =
 0.00577 -0.00189 -0.00287 
C21   1     1.01332  0.51375  0.79183  11.00000  0.01554  0.02593  0.02213 =
 -0.00114  0.00306  0.00489 
C22   1     1.11416  0.54806  0.84638  11.00000  0.01681  0.02690  0.02513 =
 -0.00508  0.00408  0.00336 
C23   1     1.20055  0.62415  0.83289  11.00000  0.03128  0.03102  0.03102 =
 -0.00582  0.00506 -0.00517 
AFIX 43
H23   2     1.18845  0.65684  0.79203  11.00000 -1.20000 
AFIX 0
C24   1     1.30472  0.65150  0.88014  11.00000  0.03535  0.03983  0.04326 =
 -0.01100  0.00255 -0.01245 
AFIX 43
H24   2     1.36450  0.70271  0.86987  11.00000 -1.20000 
AFIX 0
C25   1     1.23856  0.53970  0.95231  11.00000  0.02777  0.03868  0.02775 =
 -0.00843 -0.00527  0.00865 
AFIX 43
H25   2     1.24916  0.51082  0.99481  11.00000 -1.20000 
AFIX 0
C26   1     1.13295  0.50539  0.90829  11.00000  0.02276  0.02967  0.02775 =
 -0.00049 -0.00055  0.00409 
AFIX 43
H26   2     1.07496  0.45404  0.92017  11.00000 -1.20000 
AFIX 0

AFIX 6
O1W   4     1.06471  0.54440  0.59401  11.00000  0.02983  0.04702  0.02231 =
 0.00272 -0.00192  0.00431 
H1Wa  2     1.14479  0.57191  0.60344  11.00000 -1.50000 
H1Wb  2     1.02407  0.53493  0.63199  11.00000 -1.50000 
AFIX 0
HKLF 4

END
;
####################################################################### 
# 
# 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_2etpyd
_database_code_depnum_ccdc_archive 'CCDC 1817006'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N8 O4, C7 H9 N'
_chemical_formula_sum            'C33 H39 N9 O4'
_chemical_formula_weight         625.73
_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 0.0010 '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                   13.3968(8)
_cell_length_b                   16.0797(6)
_cell_length_c                   16.7219(8)
_cell_angle_alpha                84.489(4)
_cell_angle_beta                 67.608(5)
_cell_angle_gamma                82.921(4)
_cell_volume                     3300.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13063
_cell_measurement_theta_min      1.6090
_cell_measurement_theta_max      31.4530
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_correction_T_min  0.12845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.301
_oxdiff_exptl_absorpt_empirical_full_max 4.691
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37133
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Synchrotron '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12650
_reflns_number_total             17743
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         17743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.035
_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)+(0.0960P)²+0.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N2A(H2AA), N3A(H3A),
 N4A(H4AA), N5A(H5AA), N6A(H6A), N7A(H7A)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4A), C5(H5A), C12(H12), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C25(H25), C26(H26), C1A(H1A), C2A(H2AB), C4A(H4AB),
 C5A(H5AB), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C27(H27), C28(H28), C30(H30), C31(H31),
 C34(H34), C35(H35), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.91808(10) 0.02308(7) 0.21479(8) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.78509(9) -0.08881(7) 0.37438(8) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.83464(9) 0.29141(6) 0.32135(8) 0.0203(2) Uani 1 1 d . . . . .
O4 O 0.61120(10) 0.17456(7) 0.31904(9) 0.0283(3) Uani 1 1 d . . . . .
N1 N 1.09267(11) -0.14206(8) -0.05235(10) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.77484(11) -0.04074(8) 0.21628(9) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.746495 -0.081011 0.201341 0.023 Uiso 1 1 d R . . . .
N3 N 0.70495(11) -0.00312(8) 0.29233(10) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.684841 0.047508 0.283247 0.026 Uiso 1 1 d R . . . .
N4 N 0.66816(11) 0.02715(8) 0.43211(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.637260 0.073131 0.412864 0.025 Uiso 1 1 d R . . . .
N5 N 0.95801(10) 0.18342(7) 0.25157(9) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.959175 0.138297 0.224199 0.017(4) Uiso 1 1 d R . . . .
N6 N 0.80990(11) 0.22364(9) 0.21602(10) 0.0235(3) Uani 1 1 d . . . . .
H6 H 0.842067 0.198059 0.164319 0.030(6) Uiso 1 1 d R . . . .
N7 N 0.71311(10) 0.27225(8) 0.22562(9) 0.0191(3) Uani 1 1 d . . . . .
H7 H 0.715594 0.319708 0.201578 0.026(5) Uiso 1 1 d R . . . .
N8 N 0.32035(13) 0.39268(11) 0.29233(12) 0.0368(4) Uani 1 1 d . . . . .
C1 C 1.12898(13) -0.09693(9) -0.00660(12) 0.0219(3) Uani 1 1 d . . . . .
H1 H 1.204291 -0.090176 -0.027857 0.026 Uiso 1 1 calc R . . . .
C2 C 1.06248(12) -0.05990(9) 0.06965(11) 0.0199(3) Uani 1 1 d . . . . .
H2A H 1.091724 -0.028345 0.099324 0.024 Uiso 1 1 calc R . . . .
C3 C 0.95161(12) -0.06990(9) 0.10203(11) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.91252(13) -0.11696(9) 0.05583(11) 0.0202(3) Uani 1 1 d . . . . .
H4A H 0.837692 -0.125144 0.075945 0.024 Uiso 1 1 calc R . . . .
C5 C 0.98552(13) -0.15140(9) -0.02002(12) 0.0219(3) Uani 1 1 d . . . . .
H5A H 0.958482 -0.183376 -0.050932 0.026 Uiso 1 1 calc R . . . .
C6 C 0.88095(13) -0.02555(9) 0.18272(11) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.72578(12) -0.02562(9) 0.36734(11) 0.0195(3) Uani 1 1 d . . . . .
C8 C 0.68609(14) 0.03074(10) 0.51358(12) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.67627(17) -0.05626(11) 0.56215(13) 0.0322(4) Uani 1 1 d . . . . .
H9A H 0.608181 -0.077245 0.567638 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.676919 -0.051488 0.619928 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.737468 -0.095317 0.529722 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.59282(15) 0.09246(12) 0.56795(14) 0.0327(4) Uani 1 1 d . . . . .
H10A H 0.595925 0.147244 0.536315 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.599996 0.098492 0.623235 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.523239 0.070889 0.578886 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.79547(14) 0.06527(9) 0.49704(12) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.83466(16) 0.06438(11) 0.56386(13) 0.0284(4) Uani 1 1 d . . . . .
H12 H 0.794877 0.040846 0.619727 0.034 Uiso 1 1 calc R . . . .
C13 C 0.93164(16) 0.09787(11) 0.54861(13) 0.0310(4) Uani 1 1 d . . . . .
H13 H 0.958556 0.095235 0.593869 0.037 Uiso 1 1 calc R . . . .
C14 C 0.98972(14) 0.13507(10) 0.46842(12) 0.0260(4) Uani 1 1 d . . . . .
H14 H 1.055163 0.158416 0.459506 0.031 Uiso 1 1 calc R . . . .
C15 C 0.95190(13) 0.13824(9) 0.40045(11) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.85518(13) 0.10258(9) 0.41663(11) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.829162 0.103865 0.370983 0.024 Uiso 1 1 calc R . . . .
C17 C 1.02037(12) 0.17226(9) 0.30907(11) 0.0191(3) Uani 1 1 d . . . . .
C18 C 1.06761(14) 0.25503(10) 0.30941(13) 0.0268(4) Uani 1 1 d . . . . .
H18A H 1.111257 0.273117 0.249876 0.040 Uiso 1 1 calc GR . . . .
H18B H 1.113320 0.246156 0.343922 0.040 Uiso 1 1 calc GR . . . .
H18C H 1.008222 0.298355 0.334645 0.040 Uiso 1 1 calc GR . . . .
C19 C 1.11434(13) 0.10508(11) 0.26709(13) 0.0266(4) Uani 1 1 d . . . . .
H19A H 1.084761 0.052889 0.265020 0.040 Uiso 1 1 calc GR . . . .
H19B H 1.160173 0.094764 0.301466 0.040 Uiso 1 1 calc GR . . . .
H19C H 1.157749 0.124912 0.208137 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.86576(12) 0.23683(9) 0.26722(11) 0.0169(3) Uani 1 1 d . . . . .
C21 C 0.61787(12) 0.24267(9) 0.27706(11) 0.0189(3) Uani 1 1 d . . . . .
C22 C 0.51664(12) 0.29761(9) 0.27993(11) 0.0190(3) Uani 1 1 d . . . . .
C23 C 0.51549(13) 0.36652(10) 0.22304(12) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.580807 0.382509 0.178980 0.027 Uiso 1 1 calc R . . . .
C24 C 0.41585(15) 0.41169(11) 0.23227(13) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.415885 0.458886 0.193456 0.037 Uiso 1 1 calc R . . . .
C25 C 0.32315(15) 0.32648(13) 0.34646(14) 0.0350(4) Uani 1 1 d . . . . .
H25 H 0.256442 0.312053 0.389756 0.042 Uiso 1 1 calc R . . . .
C26 C 0.41767(13) 0.27711(11) 0.34360(13) 0.0263(4) Uani 1 1 d . . . . .
H26 H 0.414971 0.230716 0.383844 0.032 Uiso 1 1 calc R . . . .
O1A O 0.39779(9) 0.45370(6) 0.71296(8) 0.0225(3) Uani 1 1 d . . . . .
O2A O 0.24632(9) 0.57290(7) 0.87523(8) 0.0220(2) Uani 1 1 d . . . . .
O3A O 0.32506(9) 0.17392(7) 0.81411(8) 0.0203(2) Uani 1 1 d . . . . .
O4A O 0.13668(9) 0.32851(7) 0.82028(8) 0.0228(2) Uani 1 1 d . . . . .
N1A N 0.59432(11) 0.63799(8) 0.45539(10) 0.0220(3) Uani 1 1 d . . . . .
N2A N 0.26030(10) 0.55099(8) 0.71256(9) 0.0183(3) Uani 1 1 d . . . . .
H2AA H 0.235076 0.601415 0.697104 0.022 Uiso 1 1 d R . . . .
N3A N 0.18658(10) 0.51029(8) 0.78513(9) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.175742 0.458784 0.773167 0.023 Uiso 1 1 d R . . . .
N4A N 0.15062(10) 0.45666(7) 0.92493(9) 0.0174(3) Uani 1 1 d . . . . .
H4AA H 0.132340 0.412843 0.900557 0.021 Uiso 1 1 d R . . . .
N5A N 0.44022(10) 0.27592(7) 0.74008(9) 0.0168(3) Uani 1 1 d . . . . .
H5AA H 0.429214 0.324148 0.720401 0.020 Uiso 1 1 d R . . . .
N6A N 0.30685(10) 0.24832(8) 0.69544(9) 0.0193(3) Uani 1 1 d . . . . .
H6A H 0.322991 0.291551 0.662655 0.023 Uiso 1 1 d R . . . .
N7A N 0.19938(10) 0.23049(8) 0.71902(9) 0.0181(3) Uani 1 1 d . . . . .
H7A H 0.188284 0.183647 0.696583 0.022 Uiso 1 1 d R . . . .
N8A N -0.21223(11) 0.22128(10) 0.84553(11) 0.0287(3) Uani 1 1 d . . . . .
C1A C 0.48971(13) 0.66925(9) 0.48690(12) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.468385 0.717270 0.457323 0.026 Uiso 1 1 calc R . . . .
C2A C 0.41079(13) 0.63569(9) 0.56007(11) 0.0195(3) Uani 1 1 d . . . . .
H2AB H 0.337929 0.660281 0.579962 0.023 Uiso 1 1 calc R . . . .
C3A C 0.44183(12) 0.56445(9) 0.60369(11) 0.0164(3) Uani 1 1 d . . . . .
C4A C 0.55081(12) 0.53245(9) 0.57191(11) 0.0188(3) Uani 1 1 d . . . . .
H4AB H 0.574978 0.484988 0.600488 0.023 Uiso 1 1 calc R . . . .
C5A C 0.62336(13) 0.57050(9) 0.49833(11) 0.0207(3) Uani 1 1 d . . . . .
H5AB H 0.697030 0.547776 0.477343 0.025 Uiso 1 1 calc R . . . .
C6A C 0.36525(12) 0.51858(9) 0.68118(11) 0.0172(3) Uani 1 1 d . . . . .
C7A C 0.19992(11) 0.51568(9) 0.86316(11) 0.0173(3) Uani 1 1 d . . . . .
C8A C 0.17826(12) 0.43332(9) 1.00270(11) 0.0190(3) Uani 1 1 d . . . . .
C9A C 0.14423(14) 0.50681(10) 1.06261(12) 0.0250(4) Uani 1 1 d . . . . .
H9AA H 0.189100 0.552890 1.034230 0.037 Uiso 1 1 calc GR . . . .
H9AB H 0.154054 0.488310 1.116935 0.037 Uiso 1 1 calc GR . . . .
H9AC H 0.067821 0.526172 1.074938 0.037 Uiso 1 1 calc GR . . . .
C10A C 0.11060(14) 0.35930(10) 1.04863(12) 0.0262(4) Uani 1 1 d . . . . .
H10D H 0.033239 0.378357 1.066658 0.039 Uiso 1 1 calc GR . . . .
H10E H 0.127172 0.338516 1.099663 0.039 Uiso 1 1 calc GR . . . .
H10F H 0.128492 0.314079 1.008698 0.039 Uiso 1 1 calc GR . . . .
C11A C 0.29979(12) 0.40208(9) 0.97441(11) 0.0190(3) Uani 1 1 d . . . . .
C12A C 0.36279(14) 0.41782(11) 1.02047(13) 0.0259(4) Uani 1 1 d . . . . .
H12A H 0.331907 0.450552 1.069971 0.031 Uiso 1 1 calc R . . . .
C13A C 0.47197(15) 0.38499(12) 0.99321(14) 0.0303(4) Uani 1 1 d . . . . .
H13A H 0.514477 0.395480 1.024833 0.036 Uiso 1 1 calc R . . . .
C14A C 0.51862(13) 0.33747(10) 0.92074(13) 0.0253(4) Uani 1 1 d . . . . .
H14A H 0.592433 0.315440 0.903475 0.030 Uiso 1 1 calc R . . . .
C15A C 0.45718(12) 0.32170(9) 0.87266(11) 0.0187(3) Uani 1 1 d . . . . .
C16A C 0.34821(12) 0.35409(9) 0.90131(11) 0.0178(3) Uani 1 1 d . . . . .
H16A H 0.305486 0.343135 0.870039 0.021 Uiso 1 1 calc R . . . .
C17A C 0.51117(11) 0.27225(9) 0.79030(11) 0.0174(3) Uani 1 1 d . . . . .
C18A C 0.54601(13) 0.18094(9) 0.81213(12) 0.0219(3) Uani 1 1 d . . . . .
H18D H 0.482445 0.153974 0.851965 0.033 Uiso 1 1 calc GR . . . .
H18E H 0.599097 0.180205 0.839506 0.033 Uiso 1 1 calc GR . . . .
H18F H 0.578706 0.150454 0.758815 0.033 Uiso 1 1 calc GR . . . .
C19A C 0.61220(12) 0.31428(10) 0.72859(12) 0.0241(4) Uani 1 1 d . . . . .
H19D H 0.645644 0.283726 0.675360 0.036 Uiso 1 1 calc GR . . . .
H19E H 0.664399 0.313257 0.756871 0.036 Uiso 1 1 calc GR . . . .
H19F H 0.590737 0.372559 0.714352 0.036 Uiso 1 1 calc GR . . . .
C20A C 0.35486(11) 0.22955(9) 0.75615(11) 0.0165(3) Uani 1 1 d . . . . .
C21A C 0.11923(12) 0.27441(8) 0.78072(11) 0.0172(3) Uani 1 1 d . . . . .
C22A C 0.00501(12) 0.25365(9) 0.79987(11) 0.0180(3) Uani 1 1 d . . . . .
C23A C -0.07540(12) 0.28300(9) 0.87569(12) 0.0213(3) Uani 1 1 d . . . . .
H23A H -0.058173 0.314504 0.913162 0.026 Uiso 1 1 calc R . . . .
C24A C -0.18209(13) 0.26511(10) 0.89550(13) 0.0256(4) Uani 1 1 d . . . . .
H24A H -0.236399 0.285211 0.947429 0.031 Uiso 1 1 calc R . . . .
C25A C -0.13381(14) 0.19357(11) 0.77256(13) 0.0275(4) Uani 1 1 d . . . . .
H25A H -0.153681 0.162587 0.736217 0.033 Uiso 1 1 calc R . . . .
C26A C -0.02449(13) 0.20757(10) 0.74674(12) 0.0233(3) Uani 1 1 d . . . . .
H26A H 0.028164 0.186391 0.694628 0.028 Uiso 1 1 calc R . . . .
N9 N 0.28541(13) 0.04907(10) 0.03008(12) 0.0333(4) Uani 1 1 d . . . . .
C27 C 0.32727(15) 0.00120(11) 0.08184(14) 0.0323(4) Uani 1 1 d . . . . .
H27 H 0.315775 -0.056652 0.090419 0.039 Uiso 1 1 calc R . . . .
C28 C 0.38615(17) 0.03066(11) 0.12357(15) 0.0364(5) Uani 1 1 d . . . . .
H28 H 0.415388 -0.006671 0.158436 0.044 Uiso 1 1 calc R . . . .
C29 C 0.40242(17) 0.11612(12) 0.11404(15) 0.0361(5) Uani 1 1 d . . . . .
C30 C 0.36086(16) 0.16594(11) 0.05965(13) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.371618 0.223907 0.049480 0.039 Uiso 1 1 calc R . . . .
C31 C 0.30372(16) 0.13073(12) 0.02037(14) 0.0327(4) Uani 1 1 d . . . . .
H31 H 0.275263 0.166459 -0.016069 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4641(2) 0.15331(16) 0.15906(19) 0.0527(6) Uani 1 1 d . . . . .
H32A H 0.437639 0.213174 0.168641 0.063 Uiso 1 1 calc R . . . .
H32B H 0.451384 0.123510 0.216208 0.063 Uiso 1 1 calc R . . . .
C33 C 0.5804(2) 0.1458(3) 0.1061(2) 0.0902(13) Uani 1 1 d . . . . .
H33A H 0.592275 0.172095 0.048251 0.135 Uiso 1 1 calc GR . . . .
H33B H 0.607752 0.086379 0.101178 0.135 Uiso 1 1 calc GR . . . .
H33C H 0.619030 0.174012 0.133483 0.135 Uiso 1 1 calc GR . . . .
N10 N 1.11432(12) 0.42524(10) 0.64518(11) 0.0309(4) Uani 1 1 d . . . . .
C34 C 1.02875(15) 0.48300(13) 0.67379(14) 0.0324(4) Uani 1 1 d . . . . .
H34 H 1.030509 0.523239 0.711167 0.039 Uiso 1 1 calc R . . . .
C35 C 0.93783(14) 0.48729(12) 0.65190(13) 0.0299(4) Uani 1 1 d . . . . .
H35 H 0.879542 0.529260 0.674535 0.036 Uiso 1 1 calc R . . . .
C36 C 0.93260(13) 0.42990(11) 0.59675(12) 0.0247(4) Uani 1 1 d . . . . .
C37 C 1.02114(14) 0.36948(11) 0.56616(13) 0.0276(4) Uani 1 1 d . . . . .
H37 H 1.021856 0.328658 0.528424 0.033 Uiso 1 1 calc R . . . .
C38 C 1.10843(14) 0.37045(11) 0.59229(13) 0.0291(4) Uani 1 1 d . . . . .
H38 H 1.167920 0.329138 0.570863 0.035 Uiso 1 1 calc R . . . .
C39 C 0.83408(14) 0.43529(12) 0.57187(14) 0.0317(4) Uani 1 1 d . . . . .
H39A H 0.768378 0.437656 0.625637 0.038 Uiso 1 1 calc R . . . .
H39B H 0.831578 0.488800 0.537756 0.038 Uiso 1 1 calc R . . . .
C40 C 0.82855(17) 0.36493(16) 0.52049(16) 0.0430(5) Uani 1 1 d . . . . .
H40A H 0.889740 0.364592 0.464663 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.760346 0.373332 0.510633 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.831973 0.311201 0.552833 0.065 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 C6 1.2354(19) . ?
O2 C7 1.2357(18) . ?
O3 C20 1.2403(19) . ?
O4 C21 1.2364(19) . ?
N1 C1 1.351(2) . ?
N1 C5 1.350(2) . ?
N2 H2 0.8887 . ?
N2 N3 1.400(2) . ?
N2 C6 1.3590(19) . ?
N3 H3 0.8437 . ?
N3 C7 1.392(2) . ?
N4 H4 0.8955 . ?
N4 C7 1.366(2) . ?
N4 C8 1.478(2) . ?
N5 H5 0.8897 . ?
N5 C17 1.4822(19) . ?
N5 C20 1.3670(18) . ?
N6 H6 0.9182 . ?
N6 N7 1.3905(17) . ?
N6 C20 1.378(2) . ?
N7 H7 0.8260 . ?
N7 C21 1.352(2) . ?
N8 C24 1.341(3) . ?
N8 C25 1.336(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.398(2) . ?
C3 C4 1.401(2) . ?
C3 C6 1.507(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5A 0.9500 . ?
C8 C9 1.543(2) . ?
C8 C10 1.541(2) . ?
C8 C11 1.547(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(3) . ?
C11 C16 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(2) . ?
C15 C16 1.403(2) . ?
C15 C17 1.540(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.544(2) . ?
C17 C19 1.543(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.512(2) . ?
C22 C23 1.392(2) . ?
C22 C26 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
O1A C6A 1.2324(17) . ?
O2A C7A 1.2433(18) . ?
O3A C20A 1.2351(18) . ?
O4A C21A 1.2360(19) . ?
N1A C1A 1.345(2) . ?
N1A C5A 1.343(2) . ?
N2A H2AA 0.8929 . ?
N2A N3A 1.4034(18) . ?
N2A C6A 1.3541(19) . ?
N3A H3A 0.9114 . ?
N3A C7A 1.395(2) . ?
N4A H4AA 0.9467 . ?
N4A C7A 1.3601(19) . ?
N4A C8A 1.486(2) . ?
N5A H5AA 0.8314 . ?
N5A C17A 1.4822(19) . ?
N5A C20A 1.3688(18) . ?
N6A H6A 0.8391 . ?
N6A N7A 1.3993(16) . ?
N6A C20A 1.388(2) . ?
N7A H7A 0.9244 . ?
N7A C21A 1.351(2) . ?
N8A C24A 1.341(2) . ?
N8A C25A 1.343(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.391(2) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.404(2) . ?
C3A C4A 1.398(2) . ?
C3A C6A 1.505(2) . ?
C4A H4AB 0.9500 . ?
C4A C5A 1.387(2) . ?
C5A H5AB 0.9500 . ?
C8A C9A 1.535(2) . ?
C8A C10A 1.545(2) . ?
C8A C11A 1.544(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.398(2) . ?
C11A C16A 1.402(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.405(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.408(2) . ?
C15A C16A 1.400(2) . ?
C15A C17A 1.537(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.538(2) . ?
C17A C19A 1.543(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A C22A 1.512(2) . ?
C22A C23A 1.393(2) . ?
C22A C26A 1.400(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.399(2) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.401(2) . ?
C26A H26A 0.9500 . ?
N9 C27 1.339(3) . ?
N9 C31 1.349(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(3) . ?
C29 C30 1.384(3) . ?
C29 C32 1.512(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.467(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N10 C34 1.346(2) . ?
N10 C38 1.336(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(3) . ?
C36 C37 1.401(2) . ?
C36 C39 1.519(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(2) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.510(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C5 N1 C1 116.80(15) . . ?
N3 N2 H2 113.5 . . ?
C6 N2 H2 125.9 . . ?
C6 N2 N3 119.36(13) . . ?
N2 N3 H3 112.5 . . ?
C7 N3 N2 117.31(12) . . ?
C7 N3 H3 118.6 . . ?
C7 N4 H4 112.0 . . ?
C7 N4 C8 125.55(13) . . ?
C8 N4 H4 118.2 . . ?
C17 N5 H5 115.7 . . ?
C20 N5 H5 113.7 . . ?
C20 N5 C17 123.35(13) . . ?
N7 N6 H6 114.5 . . ?
C20 N6 H6 123.0 . . ?
C20 N6 N7 119.31(13) . . ?
N6 N7 H7 118.7 . . ?
C21 N7 N6 119.57(13) . . ?
C21 N7 H7 121.6 . . ?
C25 N8 C24 116.42(15) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.69(14) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.75(15) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 C4 118.41(15) . . ?
C2 C3 C6 117.35(14) . . ?
C4 C3 C6 124.17(14) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.56(14) . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 123.79(15) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
O1 C6 N2 122.56(15) . . ?
O1 C6 C3 121.15(14) . . ?
N2 C6 C3 116.27(13) . . ?
O2 C7 N3 122.83(15) . . ?
O2 C7 N4 125.10(16) . . ?
N4 C7 N3 111.95(13) . . ?
N4 C8 C9 109.98(14) . . ?
N4 C8 C10 104.91(14) . . ?
N4 C8 C11 111.56(14) . . ?
C9 C8 C11 112.36(14) . . ?
C10 C8 C9 108.72(15) . . ?
C10 C8 C11 109.00(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 120.90(16) . . ?
C16 C11 C8 121.14(15) . . ?
C16 C11 C12 117.86(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.22(17) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.15(17) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.10(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C17 120.63(14) . . ?
C16 C15 C14 117.85(16) . . ?
C16 C15 C17 121.27(15) . . ?
C11 C16 C15 122.78(16) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N5 C17 C15 111.55(12) . . ?
N5 C17 C18 109.79(12) . . ?
N5 C17 C19 104.73(13) . . ?
C15 C17 C18 113.07(14) . . ?
C15 C17 C19 108.22(12) . . ?
C19 C17 C18 109.10(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N5 124.36(14) . . ?
O3 C20 N6 123.03(13) . . ?
N5 C20 N6 112.60(13) . . ?
O4 C21 N7 123.51(14) . . ?
O4 C21 C22 120.52(14) . . ?
N7 C21 C22 115.96(13) . . ?
C23 C22 C21 124.20(15) . . ?
C23 C22 C26 118.15(14) . . ?
C26 C22 C21 117.65(14) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.44(16) . . ?
C24 C23 H23 120.8 . . ?
N8 C24 C23 124.25(17) . . ?
N8 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N8 C25 H25 117.8 . . ?
N8 C25 C26 124.30(18) . . ?
C26 C25 H25 117.8 . . ?
C22 C26 H26 120.8 . . ?
C25 C26 C22 118.44(17) . . ?
C25 C26 H26 120.8 . . ?
C5A N1A C1A 117.22(14) . . ?
N3A N2A H2AA 115.0 . . ?
C6A N2A H2AA 125.3 . . ?
C6A N2A N3A 118.77(12) . . ?
N2A N3A H3A 112.0 . . ?
C7A N3A N2A 115.58(12) . . ?
C7A N3A H3A 116.6 . . ?
C7A N4A H4AA 111.4 . . ?
C7A N4A C8A 123.13(12) . . ?
C8A N4A H4AA 116.6 . . ?
C17A N5A H5AA 112.5 . . ?
C20A N5A H5AA 111.8 . . ?
C20A N5A C17A 127.20(13) . . ?
N7A N6A H6A 114.3 . . ?
C20A N6A H6A 118.0 . . ?
C20A N6A N7A 117.87(13) . . ?
N6A N7A H7A 117.0 . . ?
C21A N7A N6A 119.61(13) . . ?
C21A N7A H7A 122.9 . . ?
C24A N8A C25A 116.80(15) . . ?
N1A C1A H1A 117.9 . . ?
N1A C1A C2A 124.13(14) . . ?
C2A C1A H1A 117.9 . . ?
C1A C2A H2AB 120.9 . . ?
C1A C2A C3A 118.12(14) . . ?
C3A C2A H2AB 120.9 . . ?
C2A C3A C6A 124.49(13) . . ?
C4A C3A C2A 117.97(14) . . ?
C4A C3A C6A 117.53(13) . . ?
C3A C4A H4AB 120.2 . . ?
C5A C4A C3A 119.50(13) . . ?
C5A C4A H4AB 120.2 . . ?
N1A C5A C4A 123.05(14) . . ?
N1A C5A H5AB 118.5 . . ?
C4A C5A H5AB 118.5 . . ?
O1A C6A N2A 122.32(14) . . ?
O1A C6A C3A 120.56(13) . . ?
N2A C6A C3A 117.11(12) . . ?
O2A C7A N3A 122.07(14) . . ?
O2A C7A N4A 124.43(15) . . ?
N4A C7A N3A 113.33(13) . . ?
N4A C8A C9A 110.34(12) . . ?
N4A C8A C10A 104.65(12) . . ?
N4A C8A C11A 109.66(13) . . ?
C9A C8A C10A 109.61(14) . . ?
C9A C8A C11A 113.45(13) . . ?
C11A C8A C10A 108.76(12) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A C8A 122.44(15) . . ?
C12A C11A C16A 118.63(14) . . ?
C16A C11A C8A 118.90(13) . . ?
C11A C12A H12A 120.2 . . ?
C11A C12A C13A 119.70(17) . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A C12A 120.94(16) . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15A 120.39(15) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A C17A 119.84(13) . . ?
C16A C15A C14A 117.89(15) . . ?
C16A C15A C17A 122.25(13) . . ?
C11A C16A H16A 118.8 . . ?
C15A C16A C11A 122.44(14) . . ?
C15A C16A H16A 118.8 . . ?
N5A C17A C15A 111.75(11) . . ?
N5A C17A C18A 111.15(12) . . ?
N5A C17A C19A 104.41(13) . . ?
C15A C17A C18A 111.03(13) . . ?
C15A C17A C19A 109.34(12) . . ?
C18A C17A C19A 108.92(12) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O3A C20A N5A 125.89(14) . . ?
O3A C20A N6A 122.02(13) . . ?
N5A C20A N6A 111.98(13) . . ?
O4A C21A N7A 122.75(14) . . ?
O4A C21A C22A 120.96(14) . . ?
N7A C21A C22A 116.30(13) . . ?
C23A C22A C21A 116.98(14) . . ?
C23A C22A C26A 118.54(14) . . ?
C26A C22A C21A 124.48(15) . . ?
C22A C23A H23A 120.7 . . ?
C22A C23A C24A 118.60(16) . . ?
C24A C23A H23A 120.7 . . ?
N8A C24A C23A 123.89(17) . . ?
N8A C24A H24A 118.1 . . ?
C23A C24A H24A 118.1 . . ?
N8A C25A H25A 118.0 . . ?
N8A C25A C26A 124.01(17) . . ?
C26A C25A H25A 118.0 . . ?
C22A C26A C25A 118.16(17) . . ?
C22A C26A H26A 120.9 . . ?
C25A C26A H26A 120.9 . . ?
C27 N9 C31 115.56(16) . . ?
N9 C27 H27 118.0 . . ?
N9 C27 C28 124.09(17) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.47(17) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C32 122.52(19) . . ?
C30 C29 C28 116.89(17) . . ?
C30 C29 C32 120.59(18) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.42(17) . . ?
C31 C30 H30 120.3 . . ?
N9 C31 C30 124.53(18) . . ?
N9 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
C29 C32 H32A 109.7 . . ?
C29 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C29 110.0(2) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 N10 C34 115.83(15) . . ?
N10 C34 H34 118.0 . . ?
N10 C34 C35 123.90(19) . . ?
C35 C34 H34 118.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.77(17) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 117.08(15) . . ?
C35 C36 C39 119.79(16) . . ?
C37 C36 C39 123.13(17) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.65(18) . . ?
C38 C37 H37 120.7 . . ?
N10 C38 C37 124.78(17) . . ?
N10 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C36 C39 H39A 108.2 . . ?
C36 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 C36 116.48(16) . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O3A 0.89 1.96 2.8405(17) 171.9 2_656 yes
N3 H3 O4 0.84 2.19 2.9788(17) 155.7 . yes
N4 H4 O4 0.90 2.24 3.0933(18) 158.5 . yes
N5 H5 O1 0.89 2.03 2.8647(16) 155.1 . yes
N6 H6 N1 0.92 1.99 2.909(2) 178.2 2_755 yes
N7 H7 O2A 0.83 2.05 2.8580(17) 167.7 2_666 yes
N2A H2AA O3 0.89 1.91 2.8001(16) 172.3 2_666 yes
N3A H3A O4A 0.91 2.22 3.0313(16) 148.2 . yes
N4A H4AA O4A 0.95 1.98 2.8948(17) 162.3 . yes
N5A H5AA O1A 0.83 2.08 2.8719(15) 160.4 . yes
N6A H6A N1A 0.84 2.15 2.9365(19) 156.1 2_666 yes
N7A H7A O2 0.92 1.94 2.8270(18) 161.0 2_656 yes

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 N3 C7 O2 -16.7(2) . . . . ?
N3 N2 C6 O1 -2.9(2) . . . . ?
N4 C7 N3 N2 166.95(12) . . . . ?
N5 C20 N6 N7 178.84(13) . . . . ?
N6 N7 C21 O4 2.1(2) . . . . ?
N7 N6 C20 O3 -1.1(2) . . . . ?
C2 C3 C6 O1 5.8(2) . . . . ?
C2 C3 C6 N2 -175.69(13) . . . . ?
C3 C6 N2 N3 178.57(12) . . . . ?
C4 C3 C6 O1 -171.26(14) . . . . ?
C4 C3 C6 N2 7.3(2) . . . . ?
C6 N2 N3 C7 -63.95(18) . . . . ?
C8 N4 C7 O2 15.8(2) . . . . ?
C8 N4 C7 N3 -168.01(13) . . . . ?
C9 C8 N4 C7 -57.0(2) . . . . ?
C9 C8 C11 C12 -48.1(2) . . . . ?
C9 C8 C11 C16 135.56(16) . . . . ?
C10 C8 N4 C7 -173.76(14) . . . . ?
C10 C8 C11 C12 72.44(19) . . . . ?
C10 C8 C11 C16 -103.86(18) . . . . ?
C11 C8 N4 C7 68.37(18) . . . . ?
C12 C11 C8 N4 -172.18(14) . . . . ?
C14 C15 C17 N5 -170.36(13) . . . . ?
C14 C15 C17 C18 -46.03(19) . . . . ?
C14 C15 C17 C19 74.95(18) . . . . ?
C15 C17 N5 C20 61.65(17) . . . . ?
C16 C11 C8 N4 11.5(2) . . . . ?
C16 C15 C17 N5 15.52(19) . . . . ?
C16 C15 C17 C18 139.85(14) . . . . ?
C16 C15 C17 C19 -99.17(16) . . . . ?
C17 N5 C20 O3 12.9(2) . . . . ?
C17 N5 C20 N6 -167.04(13) . . . . ?
C18 C17 N5 C20 -64.50(18) . . . . ?
C19 C17 N5 C20 178.48(13) . . . . ?
C20 N6 N7 C21 -95.63(18) . . . . ?
C22 C21 N7 N6 -176.85(13) . . . . ?
C23 C22 C21 O4 -167.19(16) . . . . ?
C23 C22 C21 N7 11.8(2) . . . . ?
C26 C22 C21 O4 12.2(2) . . . . ?
C26 C22 C21 N7 -168.78(15) . . . . ?
N2A N3A C7A O2A 23.1(2) . . . . ?
N3A N2A C6A O1A 1.6(2) . . . . ?
N4A C7A N3A N2A -161.52(12) . . . . ?
N5A C20A N6A N7A -157.36(13) . . . . ?
N6A N7A C21A O4A -2.7(2) . . . . ?
N7A N6A C20A O3A 26.2(2) . . . . ?
C2A C3A C6A O1A 175.94(15) . . . . ?
C2A C3A C6A N2A -3.0(2) . . . . ?
C3A C6A N2A N3A -179.57(13) . . . . ?
C4A C3A C6A O1A -2.4(2) . . . . ?
C4A C3A C6A N2A 178.72(14) . . . . ?
C6A N2A N3A C7A 69.99(17) . . . . ?
C8A N4A C7A O2A -22.9(2) . . . . ?
C8A N4A C7A N3A 161.82(13) . . . . ?
C9A C8A N4A C7A 67.37(18) . . . . ?
C9A C8A C11A C12A 20.8(2) . . . . ?
C9A C8A C11A C16A -161.08(14) . . . . ?
C10A C8A N4A C7A -174.80(14) . . . . ?
C10A C8A C11A C12A -101.44(18) . . . . ?
C10A C8A C11A C16A 76.67(18) . . . . ?
C11A C8A N4A C7A -58.30(17) . . . . ?
C12A C11A C8A N4A 144.68(15) . . . . ?
C14A C15A C17A N5A -169.19(13) . . . . ?
C14A C15A C17A C18A 66.09(18) . . . . ?
C14A C15A C17A C19A -54.11(18) . . . . ?
C15A C17A N5A C20A -79.71(17) . . . . ?
C16A C11A C8A N4A -37.22(17) . . . . ?
C16A C15A C17A N5A 9.20(19) . . . . ?
C16A C15A C17A C18A -115.52(15) . . . . ?
C16A C15A C17A C19A 124.28(15) . . . . ?
C17A N5A C20A O3A -3.0(2) . . . . ?
C17A N5A C20A N6A -179.29(13) . . . . ?
C18A C17A N5A C20A 44.9(2) . . . . ?
C19A C17A N5A C20A 162.21(14) . . . . ?
C20A N6A N7A C21A 67.61(17) . . . . ?
C22A C21A N7A N6A 177.64(12) . . . . ?
C23A C22A C21A O4A -14.3(2) . . . . ?
C23A C22A C21A N7A 165.36(13) . . . . ?
C26A C22A C21A O4A 165.51(15) . . . . ?
C26A C22A C21A N7A -14.8(2) . . . . ?
C28 C29 C32 C33 87.0(3) . . . . ?
C30 C29 C32 C33 -91.8(3) . . . . ?
C35 C36 C39 C40 -173.06(18) . . . . ?
C37 C36 C39 C40 7.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
