# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_antmi4_0m
_database_code_depnum_ccdc_archive 'CCDC 1030881'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N3 O2, O4 Re'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H50 N3 O6 Re'
_chemical_formula_iupac          ?
_chemical_formula_weight         710.92
_chemical_compound_source        'see text'

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'
Re Re -1.0185 7.2310 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   11.2427(2)
_cell_length_b                   25.9864(4)
_cell_length_c                   11.3945(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.509(1)
_cell_angle_gamma                90
_cell_volume                     3191.75(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.4357
_cell_measurement_theta_max      25.3500

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'

_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.791

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           10 s per frame
dx                                  50 mm
3908frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            74426
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5865
# number of observed reflections (> n sig(I))
_reflns_number_gt                4973
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0128P)²+3.2365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5865
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0383
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.076

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

O1 O Uani 0.71020(19) 0.14836(7) 0.91426(16) 1.000 0.0266(7) d . . .
O2 O Uani 0.87428(19) 0.13573(7) 0.71839(19) 1.000 0.0292(7) d . . .
N1 N Uani 0.7124(2) 0.21209(8) 0.72587(18) 1.000 0.0152(7) d . . .
N2 N Uani 0.6103(2) 0.07243(8) 0.86386(18) 1.000 0.0190(7) d . . .
N3 N Uani 0.7940(2) 0.05704(8) 0.6594(2) 1.000 0.0195(8) d . . .
C1 C Uani 0.6307(2) 0.17668(10) 0.6650(2) 1.000 0.0137(8) d . . .
C2 C Uani 0.5279(2) 0.19289(10) 0.5764(2) 1.000 0.0145(8) d . . .
C3 C Uani 0.5083(2) 0.24520(10) 0.5501(2) 1.000 0.0135(8) d . . .
C4 C Uani 0.5961(2) 0.27993(10) 0.6182(2) 1.000 0.0155(8) d . . .
C5 C Uani 0.6992(2) 0.26321(10) 0.7077(2) 1.000 0.0138(8) d . . .
C6 C Uani 0.3966(3) 0.26296(10) 0.4476(2) 1.000 0.0170(8) d . . .
C7 C Uani 0.2790(3) 0.23435(11) 0.4523(3) 1.000 0.0270(10) d . . .
C8 C Uani 0.4244(3) 0.24973(14) 0.3267(2) 1.000 0.0349(11) d . . .
C9 C Uani 0.3740(3) 0.32052(11) 0.4525(3) 1.000 0.0309(10) d . . .
C10 C Uani 0.7995(3) 0.29672(10) 0.7911(2) 1.000 0.0180(8) d . . .
C11 C Uani 0.9270(3) 0.28049(11) 0.7797(3) 1.000 0.0275(10) d . . .
C12 C Uani 0.7949(3) 0.28943(12) 0.9239(2) 1.000 0.0303(10) d . . .
C13 C Uani 0.7783(3) 0.35341(10) 0.7561(3) 1.000 0.0222(9) d . . .
C14 C Uani 0.6587(3) 0.12171(10) 0.7029(2) 1.000 0.0144(8) d . . .
C15 C Uani 0.6619(3) 0.11538(10) 0.8390(2) 1.000 0.0164(8) d . . .
C17 C Uani 0.6117(3) 0.05830(10) 0.9886(2) 1.000 0.0230(9) d . . .
C18 C Uani 0.6929(3) 0.01226(11) 1.0362(2) 1.000 0.0205(9) d . . .
C19 C Uani 0.6976(3) 0.00050(10) 1.1690(2) 1.000 0.0210(9) d . . .
C20 C Uani 0.7449(3) -0.05285(10) 1.2102(2) 1.000 0.0216(9) d . . .
C21 C Uani 0.7666(3) -0.06224(11) 1.3464(2) 1.000 0.0251(10) d . . .
C22 C Uani 0.8102(3) -0.11646(11) 1.3860(3) 1.000 0.0354(10) d . . .
C23 C Uani 0.7871(3) 0.10563(10) 0.6926(2) 1.000 0.0165(9) d . . .
C25 C Uani 0.9072(3) 0.03456(11) 0.6438(3) 1.000 0.0241(10) d . . .
C26 C Uani 0.9164(3) -0.02201(10) 0.6769(2) 1.000 0.0228(9) d . . .
C27 C Uani 0.9179(3) -0.03284(11) 0.8086(2) 1.000 0.0244(10) d . . .
C28 C Uani 0.9350(3) -0.08965(11) 0.8414(3) 1.000 0.0261(10) d . . .
C29 C Uani 0.9255(3) -0.10254(12) 0.9675(3) 1.000 0.0340(11) d . . .
C30 C Uani 0.9459(3) -0.15917(12) 0.9987(3) 1.000 0.0365(11) d . . .
Re1 Re Uani 0.46007(1) 0.43175(1) 0.83913(1) 1.000 0.0200(1) d . . .
O3 O Uani 0.6075(2) 0.41774(8) 0.92298(18) 1.000 0.0354(8) d . . .
O4 O Uani 0.3597(2) 0.40111(8) 0.9046(2) 1.000 0.0431(9) d . . .
O5 O Uani 0.4390(2) 0.40906(8) 0.69327(18) 1.000 0.0382(8) d . . .
O6 O Uani 0.43473(19) 0.49777(7) 0.83536(18) 1.000 0.0289(7) d . . .
H1N H Uiso 0.77910 0.20110 0.78140 1.000 0.0180 c R . .
H2 H Uiso 0.46930 0.16840 0.53240 1.000 0.0170 c R . .
H2N H Uiso 0.57390 0.05170 0.80330 1.000 0.0230 c R . .
H3N H Uiso 0.72740 0.03760 0.64620 1.000 0.0230 c R . .
H4 H Uiso 0.58450 0.31580 0.60240 1.000 0.0190 c R . .
H7A H Uiso 0.20840 0.24660 0.38610 1.000 0.0400 c R . .
H7B H Uiso 0.26330 0.24070 0.53130 1.000 0.0400 c R . .
H7C H Uiso 0.29010 0.19740 0.44240 1.000 0.0400 c R . .
H8A H Uiso 0.35490 0.26080 0.25780 1.000 0.0520 c R . .
H8B H Uiso 0.43580 0.21250 0.32200 1.000 0.0520 c R . .
H8C H Uiso 0.50020 0.26750 0.32300 1.000 0.0520 c R . .
H9A H Uiso 0.44480 0.33930 0.43970 1.000 0.0460 c R . .
H9B H Uiso 0.36400 0.32950 0.53270 1.000 0.0460 c R . .
H9C H Uiso 0.29850 0.32980 0.38830 1.000 0.0460 c R . .
H11A H Uiso 0.92750 0.28340 0.69410 1.000 0.0410 c R . .
H11B H Uiso 0.94370 0.24480 0.80710 1.000 0.0410 c R . .
H11C H Uiso 0.99110 0.30300 0.83080 1.000 0.0410 c R . .
H12A H Uiso 0.71370 0.30040 0.93060 1.000 0.0460 c R . .
H12B H Uiso 0.86000 0.31020 0.97900 1.000 0.0460 c R . .
H12C H Uiso 0.80800 0.25310 0.94660 1.000 0.0460 c R . .
H13A H Uiso 0.78080 0.35820 0.67150 1.000 0.0330 c R . .
H13B H Uiso 0.84340 0.37430 0.81100 1.000 0.0330 c R . .
H13C H Uiso 0.69710 0.36420 0.76330 1.000 0.0330 c R . .
H14 H Uiso 0.59340 0.09880 0.65060 1.000 0.0170 c R . .
H17A H Uiso 0.52590 0.05060 0.99020 1.000 0.0280 c R . .
H17B H Uiso 0.64190 0.08800 1.04360 1.000 0.0280 c R . .
H18A H Uiso 0.77780 0.01910 1.03100 1.000 0.0250 c R . .
H18B H Uiso 0.66000 -0.01810 0.98450 1.000 0.0250 c R . .
H19A H Uiso 0.75190 0.02610 1.22300 1.000 0.0250 c R . .
H19B H Uiso 0.61320 0.00440 1.17850 1.000 0.0250 c R . .
H20A H Uiso 0.82380 -0.05850 1.18980 1.000 0.0260 c R . .
H20B H Uiso 0.68430 -0.07840 1.16400 1.000 0.0260 c R . .
H21A H Uiso 0.82930 -0.03750 1.39280 1.000 0.0300 c R . .
H21B H Uiso 0.68840 -0.05560 1.36750 1.000 0.0300 c R . .
H22A H Uiso 0.74540 -0.14110 1.34590 1.000 0.0530 c R . .
H22B H Uiso 0.82760 -0.11940 1.47500 1.000 0.0530 c R . .
H22C H Uiso 0.88590 -0.12380 1.36250 1.000 0.0530 c R . .
H25A H Uiso 0.98000 0.05300 0.69650 1.000 0.0290 c R . .
H25B H Uiso 0.90810 0.03870 0.55770 1.000 0.0290 c R . .
H26A H Uiso 0.99310 -0.03620 0.66310 1.000 0.0270 c R . .
H26B H Uiso 0.84520 -0.04030 0.62140 1.000 0.0270 c R . .
H27A H Uiso 0.98620 -0.01300 0.86430 1.000 0.0290 c R . .
H27B H Uiso 0.83900 -0.02080 0.82130 1.000 0.0290 c R . .
H28A H Uiso 0.87140 -0.10960 0.78040 1.000 0.0310 c R . .
H28B H Uiso 1.01730 -0.10070 0.83560 1.000 0.0310 c R . .
H29A H Uiso 0.84230 -0.09250 0.97290 1.000 0.0410 c R . .
H29B H Uiso 0.98770 -0.08210 1.02870 1.000 0.0410 c R . .
H30A H Uiso 0.88610 -0.17970 0.93720 1.000 0.0550 c R . .
H30B H Uiso 0.93460 -0.16550 1.07960 1.000 0.0550 c R . .
H30C H Uiso 1.03040 -0.16890 0.99940 1.000 0.0550 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O5 1.715(2) . . yes
Re1 O6 1.7377(18) . . yes
Re1 O3 1.701(2) . . yes
Re1 O4 1.715(2) . . yes
O1 C15 1.225(3) . . yes
O2 C23 1.223(4) . . yes
N1 C5 1.346(3) . . yes
N1 C1 1.345(3) . . yes
N2 C15 1.325(4) . . yes
N2 C17 1.464(3) . . yes
N3 C25 1.456(4) . . yes
N3 C23 1.327(3) . . yes
N1 H1N 0.8800 . . no
N2 H2N 0.8800 . . no
N3 H3N 0.8800 . . no
C1 C2 1.367(3) . . no
C1 C14 1.500(4) . . no
C2 C3 1.396(4) . . no
C3 C6 1.523(4) . . no
C3 C4 1.399(3) . . no
C4 C5 1.379(3) . . no
C5 C10 1.524(4) . . no
C6 C9 1.521(4) . . no
C6 C8 1.536(4) . . no
C6 C7 1.531(5) . . no
C10 C12 1.540(3) . . no
C10 C11 1.535(5) . . no
C10 C13 1.527(4) . . no
C14 C15 1.550(3) . . no
C14 C23 1.539(5) . . no
C17 C18 1.509(4) . . no
C18 C19 1.530(3) . . no
C19 C20 1.511(4) . . no
C20 C21 1.521(3) . . no
C21 C22 1.518(4) . . no
C25 C26 1.514(4) . . no
C26 C27 1.522(3) . . no
C27 C28 1.522(4) . . no
C28 C29 1.508(5) . . no
C29 C30 1.516(4) . . no
C2 H2 0.9500 . . no
C4 H4 0.9500 . . no
C7 H7C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C8 H8A 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14 1.0000 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C19 H19A 0.9900 . . no
C19 H19B 0.9900 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21B 0.9900 . . no
C21 H21A 0.9900 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C25 H25B 0.9900 . . no
C25 H25A 0.9900 . . no
C26 H26B 0.9900 . . no
C26 H26A 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Re1 O6 110.61(10) . . . yes
O4 Re1 O5 109.58(10) . . . yes
O4 Re1 O6 110.21(10) . . . yes
O5 Re1 O6 109.81(10) . . . yes
O3 Re1 O4 108.23(10) . . . yes
O3 Re1 O5 108.36(10) . . . yes
C1 N1 C5 124.5(2) . . . yes
C15 N2 C17 122.3(2) . . . yes
C23 N3 C25 122.7(3) . . . yes
C1 N1 H1N 118.00 . . . no
C5 N1 H1N 118.00 . . . no
C17 N2 H2N 119.00 . . . no
C15 N2 H2N 119.00 . . . no
C25 N3 H3N 119.00 . . . no
C23 N3 H3N 119.00 . . . no
N1 C1 C2 118.7(2) . . . yes
N1 C1 C14 116.5(2) . . . yes
C2 C1 C14 124.8(2) . . . no
C1 C2 C3 120.5(2) . . . no
C2 C3 C4 117.8(2) . . . no
C4 C3 C6 121.9(2) . . . no
C2 C3 C6 120.3(2) . . . no
C3 C4 C5 121.3(2) . . . no
C4 C5 C10 126.8(2) . . . no
N1 C5 C4 117.2(2) . . . yes
N1 C5 C10 116.0(2) . . . yes
C7 C6 C9 108.8(3) . . . no
C8 C6 C9 109.4(2) . . . no
C3 C6 C7 111.0(2) . . . no
C3 C6 C8 106.6(2) . . . no
C3 C6 C9 112.3(2) . . . no
C7 C6 C8 108.7(2) . . . no
C5 C10 C13 110.8(2) . . . no
C11 C10 C12 110.0(2) . . . no
C5 C10 C12 108.5(2) . . . no
C5 C10 C11 109.5(2) . . . no
C12 C10 C13 109.2(2) . . . no
C11 C10 C13 108.9(3) . . . no
C1 C14 C15 109.4(2) . . . no
C15 C14 C23 107.0(2) . . . no
C1 C14 C23 111.2(2) . . . no
O1 C15 C14 120.4(2) . . . yes
N2 C15 C14 114.6(2) . . . yes
O1 C15 N2 125.0(2) . . . yes
N2 C17 C18 112.7(2) . . . yes
C17 C18 C19 111.2(2) . . . no
C18 C19 C20 113.6(2) . . . no
C19 C20 C21 113.9(2) . . . no
C20 C21 C22 113.4(2) . . . no
N3 C23 C14 114.4(3) . . . yes
O2 C23 C14 120.9(2) . . . yes
O2 C23 N3 124.7(3) . . . yes
N3 C25 C26 111.1(3) . . . yes
C25 C26 C27 114.0(2) . . . no
C26 C27 C28 112.8(2) . . . no
C27 C28 C29 114.3(2) . . . no
C28 C29 C30 113.1(3) . . . no
C3 C2 H2 120.00 . . . no
C1 C2 H2 120.00 . . . no
C5 C4 H4 119.00 . . . no
C3 C4 H4 119.00 . . . no
C6 C7 H7C 109.00 . . . no
C6 C7 H7A 110.00 . . . no
C6 C7 H7B 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H7A C7 H7B 110.00 . . . no
H7A C7 H7C 109.00 . . . no
C6 C8 H8A 109.00 . . . no
H8B C8 H8C 110.00 . . . no
C6 C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
C6 C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9A 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
H11A C11 H11C 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11B C11 H11C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C10 C12 H12B 110.00 . . . no
C10 C12 H12A 109.00 . . . no
H12A C12 H12C 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
C10 C13 H13A 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C10 C13 H13B 110.00 . . . no
C10 C13 H13C 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C15 C14 H14 110.00 . . . no
C1 C14 H14 110.00 . . . no
C23 C14 H14 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N2 C17 H17A 109.00 . . . no
N2 C17 H17B 109.00 . . . no
C18 C17 H17B 109.00 . . . no
C18 C17 H17A 109.00 . . . no
C19 C18 H18A 109.00 . . . no
C19 C18 H18B 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18A 109.00 . . . no
H18A C18 H18B 108.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19A 109.00 . . . no
H19A C19 H19B 108.00 . . . no
C20 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
C19 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 109.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
H21A C21 H21B 108.00 . . . no
H22B C22 H22C 110.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C21 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H25A C25 H25B 108.00 . . . no
N3 C25 H25B 109.00 . . . no
C26 C25 H25A 109.00 . . . no
N3 C25 H25A 109.00 . . . no
C26 C25 H25B 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26A 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27A 109.00 . . . no
H27A C27 H27B 108.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
C27 C28 H28A 109.00 . . . no
C29 C28 H28A 109.00 . . . no
C29 C28 H28B 109.00 . . . no
C27 C28 H28B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
C30 C29 H29A 109.00 . . . no
C30 C29 H29B 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
H29A C29 H29B 108.00 . . . no
H30B C30 H30C 109.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no

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
C5 N1 C1 C2 1.5(4) . . . . no
C5 N1 C1 C14 -177.0(2) . . . . no
C1 N1 C5 C4 -1.7(4) . . . . no
C1 N1 C5 C10 177.0(2) . . . . no
C17 N2 C15 O1 -3.5(5) . . . . no
C17 N2 C15 C14 176.0(3) . . . . no
C15 N2 C17 C18 -111.2(3) . . . . no
C25 N3 C23 O2 -3.3(4) . . . . no
C25 N3 C23 C14 179.6(2) . . . . no
C23 N3 C25 C26 147.8(2) . . . . no
N1 C1 C2 C3 -0.2(3) . . . . no
C14 C1 C2 C3 178.1(2) . . . . no
N1 C1 C14 C15 60.9(3) . . . . no
N1 C1 C14 C23 -57.0(3) . . . . no
C2 C1 C14 C15 -117.4(3) . . . . no
C2 C1 C14 C23 124.7(3) . . . . no
C1 C2 C3 C4 -0.8(3) . . . . no
C1 C2 C3 C6 177.4(2) . . . . no
C2 C3 C4 C5 0.5(3) . . . . no
C6 C3 C4 C5 -177.6(2) . . . . no
C2 C3 C6 C7 44.4(3) . . . . no
C2 C3 C6 C8 -73.9(3) . . . . no
C2 C3 C6 C9 166.3(2) . . . . no
C4 C3 C6 C7 -137.6(2) . . . . no
C4 C3 C6 C8 104.2(3) . . . . no
C4 C3 C6 C9 -15.6(4) . . . . no
C3 C4 C5 N1 0.7(3) . . . . no
C3 C4 C5 C10 -177.9(2) . . . . no
N1 C5 C10 C11 56.4(3) . . . . no
N1 C5 C10 C12 -63.7(3) . . . . no
N1 C5 C10 C13 176.5(2) . . . . no
C4 C5 C10 C11 -125.0(3) . . . . no
C4 C5 C10 C12 114.9(3) . . . . no
C4 C5 C10 C13 -5.0(4) . . . . no
C1 C14 C15 O1 -40.5(4) . . . . no
C1 C14 C15 N2 140.0(3) . . . . no
C23 C14 C15 O1 80.0(3) . . . . no
C23 C14 C15 N2 -99.5(3) . . . . no
C1 C14 C23 O2 37.2(3) . . . . no
C1 C14 C23 N3 -145.5(2) . . . . no
C15 C14 C23 O2 -82.2(3) . . . . no
C15 C14 C23 N3 95.1(2) . . . . no
N2 C17 C18 C19 176.9(2) . . . . no
C17 C18 C19 C20 163.2(3) . . . . no
C18 C19 C20 C21 172.1(3) . . . . no
C19 C20 C21 C22 178.2(3) . . . . no
N3 C25 C26 C27 -60.0(3) . . . . no
C25 C26 C27 C28 -176.6(3) . . . . no
C26 C27 C28 C29 -174.8(3) . . . . no
C27 C28 C29 C30 -178.7(3) . . . . no

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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1N O1 0.8800 2.3300 2.717(3) 107.00 . yes
N1 H1N O2 0.8800 2.2300 2.710(3) 114.00 . yes
N2 H2N O6 0.8800 2.0900 2.919(3) 156.00 2_646 yes
N3 H3N O6 0.8800 2.1600 3.013(3) 164.00 2_646 yes
C2 H2 O4 0.9500 2.4300 3.357(3) 167.00 4_554 yes
C17 H17B O1 0.9900 2.4200 2.820(3) 103.00 . yes


#===END
