# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_np2
_audit_creation_date             2014-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H31 N3 O4'
_chemical_formula_sum            'C16 H31 N3 O4'
_chemical_formula_weight         329.44
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.5557(2)
_cell_length_b                   14.0932(5)
_cell_length_c                   16.3070(4)
_cell_angle_alpha                77.134(3)
_cell_angle_beta                 81.935(2)
_cell_angle_gamma                80.958(2)
_cell_volume                     1881.70(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.9310
_cell_measurement_theta_min      4.7270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34050
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.435
_diffrn_reflns_theta_min         3.244
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1334878000
_diffrn_orient_matrix_UB_12      0.0103104000
_diffrn_orient_matrix_UB_13      0.0505107000
_diffrn_orient_matrix_UB_21      0.1132723000
_diffrn_orient_matrix_UB_22      -0.0761444000
_diffrn_orient_matrix_UB_23      -0.0419720000
_diffrn_orient_matrix_UB_31      0.0547428000
_diffrn_orient_matrix_UB_32      0.0829817000
_diffrn_orient_matrix_UB_33      -0.0720519000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                13615
_reflns_number_total             14895
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 5638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).

The molecules contain chiral centres assigned by reference to 
unchanging chiral centres in the synthetic procedure.
;
_refine_ls_abs_structure_Flack   0.12(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14895
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.086
_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)+(0.1026P)²+0.5133P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          
;
   All the NHs were located in a difference map but refined with distance restraints 
and given thermal parameters Uiso 1.5 times the Uequiv of the parent nitrogen. 
The terminal amines (N105, N205, N305 and N405) were refined as ammonium ions 
as the hydrogens were located in a difference map but refined as a rigid 
rotating group (AFIX 137). The assignment as ammonium ion was also confirmed 
by detailed study of the hydrogen bonding acceptors around the nitrogen in question
Additionally, the carboxylic acids were refined as ionized carboxylates as no
Hs could be located in a difference map and no suitable H bond acceptor identified
on inspection of the area around the carboxylate oxygens.
The amide NHs (N107, N207, N307 and N407) were refined with an AFIX 43 restraint.
The position of the NH of the secondary amines (N113, N213, N313 and N413) were 
allowed to refine freely but with a distance restraint (DFIX 0.9).

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 N113-H113 = N213-H213 = N313-H313 = N413-H413
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C102(H102), C105(H105), C114(H114), C118(H118), C202(H202), C205(H205),
 C214(H214), C218(H218), C302(H302), C305(H305), C314(H314), C318(H318),
 C402(H402), C405(H405), C414(H414), C418(H418)
3.b Secondary CH2 refined with riding coordinates:
 C104(H10G,H10H), C108(H10L,H10M), C110(H11A,H11B), C112(H11C,H11D), C119(H11E,
 H11F), C204(H20G,H20H), C208(H20L,H20M), C210(H21A,H21B), C212(H21C,H21D),
 C219(H21E,H21F), C304(H30G,H30H), C308(H30L,H30M), C310(H31A,H31B), C312(H31C,
 H31D), C319(H31E,H31F), C404(H40G,H40H), C408(H40L,H40M), C410(H41A,H41B),
 C412(H41C,H41D), C419(H41E,H41F)
3.c Aromatic/amide H refined with riding coordinates:
 N107(H107), N207(H207), N307(H307), N407(H407)
3.d Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C103(H10D,H10E,H10F), N105(H10I,H10J,H10K), C120(H12A,
 H12B,H12C), C121(H12D,H12E,H12F), C201(H20A,H20B,H20C), C203(H20D,H20E,H20F),
 N205(H20I,H20J,H20K), C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C301(H30A,
 H30B,H30C), C303(H30D,H30E,H30F), N305(H30I,H30J,H30K), C320(H32A,H32B,H32C),
 C321(H32D,H32E,H32F), C401(H40A,H40B,H40C), C403(H40D,H40E,H40F), N405(H40I,
 H40J,H40K), C420(H42A,H42B,H42C), C421(H42D,H42E,H42F)
;
_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
C101 C 0.1480(7) -0.0607(5) 0.7920(4) 0.0644(15) Uani 1 1 d . . . . .
H10A H 0.2165 -0.1118 0.8266 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.2083 -0.0362 0.7377 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.0558 -0.0882 0.7820 0.097 Uiso 1 1 calc GR . . . .
C102 C 0.0913(5) 0.0237(4) 0.8382(3) 0.0451(10) Uani 1 1 d . . . . .
H102 H 0.0260 0.0761 0.8005 0.054 Uiso 1 1 calc R . . . .
C103 C -0.0135(6) -0.0098(5) 0.9193(4) 0.0586(13) Uani 1 1 d . . . . .
H10D H -0.0948 -0.0453 0.9075 0.088 Uiso 1 1 calc GR . . . .
H10E H -0.0653 0.0475 0.9420 0.088 Uiso 1 1 calc GR . . . .
H10F H 0.0518 -0.0533 0.9608 0.088 Uiso 1 1 calc GR . . . .
C104 C 0.2349(5) 0.0669(3) 0.8539(3) 0.0409(9) Uani 1 1 d . . . . .
H10G H 0.3015 0.0152 0.8903 0.049 Uiso 1 1 calc R . . . .
H10H H 0.2997 0.0862 0.7991 0.049 Uiso 1 1 calc R . . . .
C105 C 0.1932(4) 0.1556(3) 0.8954(3) 0.0338(8) Uani 1 1 d . . . . .
H105 H 0.1209 0.1374 0.9486 0.041 Uiso 1 1 calc R . . . .
N105 N 0.1098(4) 0.2412(3) 0.8395(2) 0.0334(7) Uani 1 1 d . . . . .
H10I H 0.0384 0.2765 0.8718 0.050 Uiso 1 1 calc GR . . . .
H10J H 0.0578 0.2195 0.8037 0.050 Uiso 1 1 calc GR . . . .
H10K H 0.1823 0.2799 0.8090 0.050 Uiso 1 1 calc GR . . . .
C106 C 0.3391(4) 0.1908(3) 0.9181(3) 0.0344(8) Uani 1 1 d . . . . .
O106 O 0.3855(4) 0.2668(3) 0.8767(2) 0.0450(7) Uani 1 1 d . . . . .
N107 N 0.4079(4) 0.1347(3) 0.9837(2) 0.0367(7) Uani 1 1 d . . . . .
H107 H 0.3729 0.0790 1.0095 0.055 Uiso 1 1 calc R . . . .
C108 C 0.5424(4) 0.1661(3) 1.0130(3) 0.0361(8) Uani 1 1 d . . . . .
H10L H 0.5944 0.2116 0.9655 0.043 Uiso 1 1 calc R . . . .
H10M H 0.6215 0.1079 1.0294 0.043 Uiso 1 1 calc R . . . .
C109 C 0.4938(4) 0.2172(3) 1.0884(3) 0.0366(8) Uani 1 1 d . . . . .
C110 C 0.4139(5) 0.1534(3) 1.1667(3) 0.0402(9) Uani 1 1 d . . . . .
H11A H 0.4078 0.0863 1.1593 0.048 Uiso 1 1 calc R . . . .
H11B H 0.4617 0.1510 1.2191 0.048 Uiso 1 1 calc R . . . .
O111 O 0.2633(3) 0.2174(2) 1.1604(2) 0.0461(7) Uani 1 1 d . . . . .
C112 C 0.3317(5) 0.2843(4) 1.0882(3) 0.0431(10) Uani 1 1 d . . . . .
H11C H 0.3375 0.3496 1.0998 0.052 Uiso 1 1 calc R . . . .
H11D H 0.2797 0.2910 1.0362 0.052 Uiso 1 1 calc R . . . .
N113 N 0.6220(4) 0.2614(3) 1.1099(2) 0.0361(7) Uani 1 1 d D . . . .
H113 H 0.706(5) 0.217(4) 1.122(4) 0.054 Uiso 1 1 d DR . . . .
C114 C 0.6841(5) 0.3378(3) 1.0433(3) 0.0386(9) Uani 1 1 d . . . . .
H114 H 0.6004 0.3640 1.0041 0.046 Uiso 1 1 calc R . . . .
C115 C 0.8355(4) 0.3011(3) 0.9908(3) 0.0337(8) Uani 1 1 d . . . . .
O116 O 0.9138(3) 0.2218(2) 1.0219(2) 0.0423(7) Uani 1 1 d . . . . .
O117 O 0.8742(3) 0.3539(2) 0.92059(19) 0.0378(6) Uani 1 1 d . . . . .
C118 C 0.7200(6) 0.4247(4) 1.0787(3) 0.0473(10) Uani 1 1 d . . . . .
H118 H 0.7590 0.4752 1.0298 0.057 Uiso 1 1 calc R . . . .
C119 C 0.8497(9) 0.3920(5) 1.1377(4) 0.0680(16) Uani 1 1 d . . . . .
H11E H 0.9412 0.3548 1.1092 0.082 Uiso 1 1 calc R . . . .
H11F H 0.8086 0.3467 1.1890 0.082 Uiso 1 1 calc R . . . .
C120 C 0.9091(13) 0.4768(6) 1.1648(6) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.9393 0.5257 1.1145 0.148 Uiso 1 1 calc GR . . . .
H12B H 1.0017 0.4512 1.1961 0.148 Uiso 1 1 calc GR . . . .
H12C H 0.8240 0.5074 1.2011 0.148 Uiso 1 1 calc GR . . . .
C121 C 0.5679(9) 0.4719(5) 1.1229(5) 0.081(2) Uani 1 1 d . . . . .
H12D H 0.4886 0.4955 1.0826 0.121 Uiso 1 1 calc GR . . . .
H12E H 0.5918 0.5272 1.1442 0.121 Uiso 1 1 calc GR . . . .
H12F H 0.5259 0.4232 1.1703 0.121 Uiso 1 1 calc GR . . . .
C201 C 1.1168(7) 0.5531(5) 0.9034(4) 0.0639(15) Uani 1 1 d . . . . .
H20A H 1.1885 0.5729 0.9366 0.096 Uiso 1 1 calc GR . . . .
H20B H 1.1796 0.5228 0.8587 0.096 Uiso 1 1 calc GR . . . .
H20C H 1.0520 0.5058 0.9405 0.096 Uiso 1 1 calc GR . . . .
C202 C 1.0083(6) 0.6431(4) 0.8638(3) 0.0475(10) Uani 1 1 d . . . . .
H202 H 1.0753 0.6865 0.8208 0.057 Uiso 1 1 calc R . . . .
C203 C 0.9268(8) 0.7012(5) 0.9305(4) 0.0630(14) Uani 1 1 d . . . . .
H20D H 0.8566 0.6609 0.9718 0.095 Uiso 1 1 calc GR . . . .
H20E H 0.8639 0.7611 0.9030 0.095 Uiso 1 1 calc GR . . . .
H20F H 1.0078 0.7187 0.9594 0.095 Uiso 1 1 calc GR . . . .
C204 C 0.8801(5) 0.6160(3) 0.8188(3) 0.0394(9) Uani 1 1 d . . . . .
H20G H 0.8066 0.5787 0.8619 0.047 Uiso 1 1 calc R . . . .
H20H H 0.8175 0.6772 0.7916 0.047 Uiso 1 1 calc R . . . .
C205 C 0.9452(4) 0.5548(3) 0.7515(3) 0.0329(8) Uani 1 1 d . . . . .
H205 H 1.0164 0.4958 0.7777 0.039 Uiso 1 1 calc R . . . .
N205 N 1.0377(4) 0.6109(3) 0.6780(2) 0.0346(7) Uani 1 1 d . . . . .
H20I H 1.0956 0.6494 0.6963 0.043(13) Uiso 1 1 calc GR . . . .
H20J H 0.9698 0.6493 0.6421 0.054(16) Uiso 1 1 calc GR . . . .
H20K H 1.1046 0.5684 0.6504 0.050(15) Uiso 1 1 calc GR . . . .
C206 C 0.8110(4) 0.5203(3) 0.7176(3) 0.0342(8) Uani 1 1 d . . . . .
O206 O 0.7756(4) 0.5582(2) 0.6452(2) 0.0428(7) Uani 1 1 d . . . . .
N207 N 0.7376(4) 0.4510(3) 0.7699(2) 0.0362(7) Uani 1 1 d . . . . .
H207 H 0.7689 0.4273 0.8205 0.054 Uiso 1 1 calc R . . . .
C208 C 0.6050(4) 0.4130(3) 0.7453(3) 0.0366(8) Uani 1 1 d . . . . .
H20L H 0.5595 0.4617 0.6981 0.044 Uiso 1 1 calc R . . . .
H20M H 0.5208 0.4054 0.7937 0.044 Uiso 1 1 calc R . . . .
C209 C 0.6527(4) 0.3143(3) 0.7179(3) 0.0342(8) Uani 1 1 d . . . . .
C210 C 0.7345(4) 0.2335(3) 0.7832(3) 0.0374(8) Uani 1 1 d . . . . .
H21A H 0.7463 0.2553 0.8354 0.045 Uiso 1 1 calc R . . . .
H21B H 0.6840 0.1725 0.7971 0.045 Uiso 1 1 calc R . . . .
O211 O 0.8814(3) 0.2270(2) 0.7267(2) 0.0439(7) Uani 1 1 d . . . . .
C212 C 0.8114(5) 0.3024(3) 0.6608(3) 0.0407(9) Uani 1 1 d . . . . .
H21C H 0.8016 0.2782 0.6095 0.049 Uiso 1 1 calc R . . . .
H21D H 0.8652 0.3622 0.6459 0.049 Uiso 1 1 calc R . . . .
N213 N 0.5215(4) 0.2799(3) 0.6886(2) 0.0357(7) Uani 1 1 d D . . . .
H213 H 0.451(6) 0.274(5) 0.735(3) 0.054 Uiso 1 1 d DR . . . .
C214 C 0.4457(4) 0.3465(3) 0.6186(3) 0.0357(8) Uani 1 1 d . . . . .
H214 H 0.5269 0.3867 0.5835 0.043 Uiso 1 1 calc R . . . .
C215 C 0.3021(4) 0.4172(3) 0.6477(3) 0.0333(8) Uani 1 1 d . . . . .
O216 O 0.2644(3) 0.4954(2) 0.59427(19) 0.0372(6) Uani 1 1 d . . . . .
O217 O 0.2292(3) 0.3940(2) 0.7183(2) 0.0420(7) Uani 1 1 d . . . . .
C218 C 0.3874(5) 0.2879(4) 0.5622(3) 0.0442(10) Uani 1 1 d . . . . .
H218 H 0.3230 0.3358 0.5208 0.053 Uiso 1 1 calc R . . . .
C219 C 0.2791(6) 0.2147(4) 0.6136(3) 0.0514(11) Uani 1 1 d . . . . .
H21E H 0.1943 0.2501 0.6476 0.062 Uiso 1 1 calc R . . . .
H21F H 0.3422 0.1653 0.6535 0.062 Uiso 1 1 calc R . . . .
C220 C 0.2007(9) 0.1610(6) 0.5622(5) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.1358 0.2089 0.5231 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.1328 0.1165 0.6005 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.2831 0.1232 0.5299 0.124 Uiso 1 1 calc GR . . . .
C221 C 0.5289(7) 0.2392(5) 0.5115(4) 0.0648(15) Uani 1 1 d . . . . .
H22D H 0.5948 0.2890 0.4797 0.097 Uiso 1 1 calc GR . . . .
H22E H 0.4901 0.2074 0.4720 0.097 Uiso 1 1 calc GR . . . .
H22F H 0.5925 0.1898 0.5502 0.097 Uiso 1 1 calc GR . . . .
C301 C 0.0106(6) 0.4893(4) 0.4230(4) 0.0601(14) Uani 1 1 d . . . . .
H30A H -0.0553 0.4462 0.4079 0.090 Uiso 1 1 calc GR . . . .
H30B H -0.0566 0.5485 0.4355 0.090 Uiso 1 1 calc GR . . . .
H30C H 0.0630 0.4546 0.4730 0.090 Uiso 1 1 calc GR . . . .
C302 C 0.1362(6) 0.5181(4) 0.3494(3) 0.0465(10) Uani 1 1 d . . . . .
H302 H 0.0813 0.5592 0.3008 0.056 Uiso 1 1 calc R . . . .
C303 C 0.2312(8) 0.4262(4) 0.3214(4) 0.0604(13) Uani 1 1 d . . . . .
H30D H 0.2933 0.3882 0.3667 0.091 Uiso 1 1 calc GR . . . .
H30E H 0.3032 0.4463 0.2703 0.091 Uiso 1 1 calc GR . . . .
H30F H 0.1574 0.3857 0.3093 0.091 Uiso 1 1 calc GR . . . .
C304 C 0.2554(5) 0.5765(3) 0.3712(3) 0.0412(9) Uani 1 1 d . . . . .
H30G H 0.3244 0.5315 0.4110 0.049 Uiso 1 1 calc R . . . .
H30H H 0.3242 0.6001 0.3188 0.049 Uiso 1 1 calc R . . . .
C305 C 0.1827(4) 0.6641(3) 0.4101(3) 0.0340(8) Uani 1 1 d . . . . .
H305 H 0.1124 0.6408 0.4628 0.041 Uiso 1 1 calc R . . . .
N305 N 0.0875(4) 0.7402(3) 0.3520(2) 0.0352(7) Uani 1 1 d . . . . .
H30I H 0.0193 0.7792 0.3824 0.053 Uiso 1 1 calc GR . . . .
H30J H 0.0309 0.7108 0.3238 0.053 Uiso 1 1 calc GR . . . .
H30K H 0.1538 0.7774 0.3141 0.053 Uiso 1 1 calc GR . . . .
C306 C 0.3123(4) 0.7151(3) 0.4328(3) 0.0342(8) Uani 1 1 d . . . . .
O306 O 0.3403(4) 0.7949(3) 0.3909(2) 0.0482(8) Uani 1 1 d . . . . .
N307 N 0.3904(4) 0.6645(3) 0.4972(2) 0.0334(7) Uani 1 1 d . . . . .
H307 H 0.3607 0.6081 0.5253 0.050 Uiso 1 1 calc R . . . .
C308 C 0.5240(4) 0.7001(3) 0.5225(3) 0.0355(8) Uani 1 1 d . . . . .
H30L H 0.5597 0.7537 0.4767 0.043 Uiso 1 1 calc R . . . .
H30M H 0.6135 0.6461 0.5289 0.043 Uiso 1 1 calc R . . . .
C309 C 0.4864(4) 0.7377(3) 0.6045(3) 0.0339(8) Uani 1 1 d . . . . .
C310 C 0.4106(4) 0.6683(3) 0.6808(3) 0.0359(8) Uani 1 1 d . . . . .
H31A H 0.3917 0.6062 0.6674 0.043 Uiso 1 1 calc R . . . .
H31B H 0.4698 0.6549 0.7310 0.043 Uiso 1 1 calc R . . . .
O311 O 0.2659(3) 0.7380(2) 0.6874(2) 0.0459(7) Uani 1 1 d . . . . .
C312 C 0.3279(5) 0.8069(3) 0.6140(3) 0.0396(9) Uani 1 1 d . . . . .
H31C H 0.3419 0.8702 0.6271 0.048 Uiso 1 1 calc R . . . .
H31D H 0.2657 0.8180 0.5651 0.048 Uiso 1 1 calc R . . . .
N313 N 0.6221(4) 0.7721(3) 0.6293(2) 0.0347(7) Uani 1 1 d D . . . .
H313 H 0.702(5) 0.722(3) 0.630(4) 0.052 Uiso 1 1 d DR . . . .
C314 C 0.6937(4) 0.8518(3) 0.5718(3) 0.0379(8) Uani 1 1 d . . . . .
H314 H 0.6103 0.8957 0.5389 0.046 Uiso 1 1 calc R . . . .
C315 C 0.8318(4) 0.8151(3) 0.5095(3) 0.0349(8) Uani 1 1 d . . . . .
O316 O 0.8410(4) 0.8554(2) 0.4318(2) 0.0430(7) Uani 1 1 d . . . . .
O317 O 0.9311(4) 0.7470(2) 0.5408(2) 0.0450(7) Uani 1 1 d . . . . .
C318 C 0.7603(5) 0.9109(3) 0.6258(3) 0.0426(9) Uani 1 1 d . . . . .
H318 H 0.8324 0.8632 0.6634 0.051 Uiso 1 1 calc R . . . .
C319 C 0.6249(5) 0.9565(4) 0.6839(4) 0.0496(11) Uani 1 1 d . . . . .
H31E H 0.5711 1.0174 0.6507 0.059 Uiso 1 1 calc R . . . .
H31F H 0.5454 0.9101 0.7043 0.059 Uiso 1 1 calc R . . . .
C320 C 0.6841(7) 0.9806(6) 0.7599(5) 0.0722(18) Uani 1 1 d . . . . .
H32A H 0.7614 1.0275 0.7402 0.108 Uiso 1 1 calc GR . . . .
H32B H 0.7350 0.9203 0.7940 0.108 Uiso 1 1 calc GR . . . .
H32C H 0.5939 1.0095 0.7945 0.108 Uiso 1 1 calc GR . . . .
C321 C 0.8590(7) 0.9874(4) 0.5725(4) 0.0589(13) Uani 1 1 d . . . . .
H32D H 0.9533 0.9548 0.5434 0.088 Uiso 1 1 calc GR . . . .
H32E H 0.8923 1.0254 0.6090 0.088 Uiso 1 1 calc GR . . . .
H32F H 0.7952 1.0315 0.5306 0.088 Uiso 1 1 calc GR . . . .
C401 C 1.1358(6) 1.0938(5) 0.3592(4) 0.0571(13) Uani 1 1 d . . . . .
H40A H 1.2082 1.1314 0.3764 0.086 Uiso 1 1 calc GR . . . .
H40B H 1.1934 1.0578 0.3168 0.086 Uiso 1 1 calc GR . . . .
H40C H 1.0948 1.0473 0.4086 0.086 Uiso 1 1 calc GR . . . .
C402 C 0.9980(5) 1.1636(4) 0.3215(3) 0.0456(10) Uani 1 1 d . . . . .
H402 H 1.0422 1.2079 0.2695 0.055 Uiso 1 1 calc R . . . .
C403 C 0.9128(7) 1.2275(4) 0.3830(4) 0.0571(13) Uani 1 1 d . . . . .
H40D H 0.8693 1.1856 0.4348 0.086 Uiso 1 1 calc GR . . . .
H40E H 0.8259 1.2726 0.3567 0.086 Uiso 1 1 calc GR . . . .
H40F H 0.9885 1.2654 0.3970 0.086 Uiso 1 1 calc GR . . . .
C404 C 0.8764(5) 1.1101(3) 0.2958(3) 0.0383(8) Uani 1 1 d . . . . .
H40G H 0.7961 1.1596 0.2665 0.046 Uiso 1 1 calc R . . . .
H40H H 0.8206 1.0736 0.3477 0.046 Uiso 1 1 calc R . . . .
C405 C 0.9457(4) 1.0380(3) 0.2381(3) 0.0327(8) Uani 1 1 d . . . . .
H405 H 1.0178 0.9834 0.2695 0.039 Uiso 1 1 calc R . . . .
N405 N 1.0363(4) 1.0857(3) 0.1593(2) 0.0338(7) Uani 1 1 d . . . . .
H40I H 1.0954 1.1280 0.1716 0.051 Uiso 1 1 calc GR . . . .
H40J H 0.9672 1.1193 0.1220 0.046(14) Uiso 1 1 calc GR . . . .
H40K H 1.1019 1.0391 0.1359 0.063(18) Uiso 1 1 calc GR . . . .
C406 C 0.8129(4) 0.9954(3) 0.2108(3) 0.0344(8) Uani 1 1 d . . . . .
O406 O 0.7761(4) 1.0249(2) 0.1378(2) 0.0447(7) Uani 1 1 d . . . . .
N407 N 0.7393(4) 0.9311(3) 0.2694(2) 0.0359(7) Uani 1 1 d . . . . .
H407 H 0.7734 0.9116 0.3196 0.054 Uiso 1 1 calc R . . . .
C408 C 0.6021(4) 0.8921(3) 0.2515(3) 0.0364(8) Uani 1 1 d . . . . .
H40L H 0.5561 0.9372 0.2025 0.044 Uiso 1 1 calc R . . . .
H40M H 0.5201 0.8904 0.3009 0.044 Uiso 1 1 calc R . . . .
C409 C 0.6413(4) 0.7888(3) 0.2321(3) 0.0355(8) Uani 1 1 d . . . . .
C410 C 0.7123(5) 0.7103(3) 0.3037(3) 0.0386(9) Uani 1 1 d . . . . .
H41A H 0.7196 0.7360 0.3547 0.046 Uiso 1 1 calc R . . . .
H41B H 0.6579 0.6508 0.3191 0.046 Uiso 1 1 calc R . . . .
O411 O 0.8645(3) 0.6972(2) 0.2520(2) 0.0447(7) Uani 1 1 d . . . . .
C412 C 0.8014(5) 0.7656(3) 0.1796(3) 0.0396(9) Uani 1 1 d . . . . .
H41C H 0.7919 0.7339 0.1324 0.047 Uiso 1 1 calc R . . . .
H41D H 0.8600 0.8231 0.1590 0.047 Uiso 1 1 calc R . . . .
N413 N 0.5060(4) 0.7579(3) 0.2041(2) 0.0370(7) Uani 1 1 d D . . . .
H413 H 0.421(5) 0.766(5) 0.243(3) 0.055 Uiso 1 1 d DR . . . .
C414 C 0.4542(4) 0.8186(3) 0.1241(3) 0.0358(8) Uani 1 1 d . . . . .
H414 H 0.5406 0.8591 0.0964 0.043 Uiso 1 1 calc R . . . .
C415 C 0.3007(4) 0.8896(3) 0.1393(3) 0.0339(8) Uani 1 1 d . . . . .
O416 O 0.2753(3) 0.9668(2) 0.08353(19) 0.0376(6) Uani 1 1 d . . . . .
O417 O 0.2105(4) 0.8669(2) 0.2047(2) 0.0444(7) Uani 1 1 d . . . . .
C418 C 0.4326(5) 0.7520(3) 0.0639(3) 0.0421(9) Uani 1 1 d . . . . .
H418 H 0.5260 0.6993 0.0674 0.051 Uiso 1 1 calc R . . . .
C419 C 0.4382(7) 0.8054(4) -0.0285(3) 0.0534(12) Uani 1 1 d . . . . .
H41E H 0.3402 0.8528 -0.0360 0.064 Uiso 1 1 calc R . . . .
H41F H 0.5298 0.8433 -0.0419 0.064 Uiso 1 1 calc R . . . .
C420 C 0.4527(7) 0.7383(5) -0.0908(4) 0.0630(14) Uani 1 1 d . . . . .
H42A H 0.4753 0.7758 -0.1484 0.095 Uiso 1 1 calc GR . . . .
H42B H 0.3526 0.7109 -0.0860 0.095 Uiso 1 1 calc GR . . . .
H42C H 0.5395 0.6848 -0.0781 0.095 Uiso 1 1 calc GR . . . .
C421 C 0.2845(6) 0.6999(4) 0.0949(4) 0.0519(12) Uani 1 1 d . . . . .
H42D H 0.2860 0.6691 0.1549 0.078 Uiso 1 1 calc GR . . . .
H42E H 0.2840 0.6495 0.0621 0.078 Uiso 1 1 calc GR . . . .
H42F H 0.1887 0.7478 0.0874 0.078 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
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.527(7) . ?
C102 H102 1.0000 . ?
C102 C103 1.516(8) . ?
C102 C104 1.530(6) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.523(6) . ?
C105 H105 1.0000 . ?
C105 N105 1.489(5) . ?
C105 C106 1.532(5) . ?
N105 H10I 0.9100 . ?
N105 H10J 0.9100 . ?
N105 H10K 0.9100 . ?
C106 O106 1.223(5) . ?
C106 N107 1.331(5) . ?
N107 H107 0.8800 . ?
N107 C108 1.468(5) . ?
C108 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C108 C109 1.537(6) . ?
C109 C110 1.530(6) . ?
C109 C112 1.551(5) . ?
C109 N113 1.461(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 O111 1.454(5) . ?
O111 C112 1.451(6) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
N113 H113 0.89(3) . ?
N113 C114 1.455(6) . ?
C114 H114 1.0000 . ?
C114 C115 1.535(5) . ?
C114 C118 1.552(6) . ?
C115 O116 1.251(5) . ?
C115 O117 1.250(5) . ?
C118 H118 1.0000 . ?
C118 C119 1.520(8) . ?
C118 C121 1.527(7) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 C120 1.540(9) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.524(8) . ?
C202 H202 1.0000 . ?
C202 C203 1.532(7) . ?
C202 C204 1.539(6) . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 C205 1.536(6) . ?
C205 H205 1.0000 . ?
C205 N205 1.482(5) . ?
C205 C206 1.527(5) . ?
N205 H20I 0.9100 . ?
N205 H20J 0.9100 . ?
N205 H20K 0.9100 . ?
C206 O206 1.241(5) . ?
C206 N207 1.321(6) . ?
N207 H207 0.8800 . ?
N207 C208 1.466(5) . ?
C208 H20L 0.9900 . ?
C208 H20M 0.9900 . ?
C208 C209 1.532(6) . ?
C209 C210 1.529(5) . ?
C209 C212 1.543(5) . ?
C209 N213 1.466(5) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 O211 1.454(5) . ?
O211 C212 1.454(5) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
N213 H213 0.90(3) . ?
N213 C214 1.463(5) . ?
C214 H214 1.0000 . ?
C214 C215 1.546(5) . ?
C214 C218 1.542(6) . ?
C215 O216 1.272(5) . ?
C215 O217 1.231(5) . ?
C218 H218 1.0000 . ?
C218 C219 1.524(7) . ?
C218 C221 1.526(6) . ?
C219 H21E 0.9900 . ?
C219 H21F 0.9900 . ?
C219 C220 1.524(7) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.522(8) . ?
C302 H302 1.0000 . ?
C302 C303 1.541(7) . ?
C302 C304 1.529(6) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C304 C305 1.520(6) . ?
C305 H305 1.0000 . ?
C305 N305 1.484(5) . ?
C305 C306 1.538(5) . ?
N305 H30I 0.9100 . ?
N305 H30J 0.9100 . ?
N305 H30K 0.9100 . ?
C306 O306 1.219(5) . ?
C306 N307 1.332(5) . ?
N307 H307 0.8800 . ?
N307 C308 1.461(5) . ?
C308 H30L 0.9900 . ?
C308 H30M 0.9900 . ?
C308 C309 1.521(6) . ?
C309 C310 1.535(6) . ?
C309 C312 1.552(5) . ?
C309 N313 1.463(4) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 O311 1.462(5) . ?
O311 C312 1.457(6) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
N313 H313 0.90(3) . ?
N313 C314 1.450(6) . ?
C314 H314 1.0000 . ?
C314 C315 1.549(6) . ?
C314 C318 1.553(6) . ?
C315 O316 1.265(5) . ?
C315 O317 1.245(5) . ?
C318 H318 1.0000 . ?
C318 C319 1.543(6) . ?
C318 C321 1.515(7) . ?
C319 H31E 0.9900 . ?
C319 H31F 0.9900 . ?
C319 C320 1.525(7) . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C401 C402 1.518(7) . ?
C402 H402 1.0000 . ?
C402 C403 1.530(7) . ?
C402 C404 1.529(6) . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C404 C405 1.532(6) . ?
C405 H405 1.0000 . ?
C405 N405 1.484(5) . ?
C405 C406 1.525(5) . ?
N405 H40I 0.9100 . ?
N405 H40J 0.9100 . ?
N405 H40K 0.9100 . ?
C406 O406 1.238(5) . ?
C406 N407 1.326(6) . ?
N407 H407 0.8800 . ?
N407 C408 1.461(5) . ?
C408 H40L 0.9900 . ?
C408 H40M 0.9900 . ?
C408 C409 1.534(6) . ?
C409 C410 1.539(6) . ?
C409 C412 1.539(6) . ?
C409 N413 1.460(5) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C410 O411 1.458(5) . ?
O411 C412 1.456(5) . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
N413 H413 0.90(3) . ?
N413 C414 1.475(5) . ?
C414 H414 1.0000 . ?
C414 C415 1.546(5) . ?
C414 C418 1.549(6) . ?
C415 O416 1.265(5) . ?
C415 O417 1.237(5) . ?
C418 H418 1.0000 . ?
C418 C419 1.524(7) . ?
C418 C421 1.532(7) . ?
C419 H41E 0.9900 . ?
C419 H41F 0.9900 . ?
C419 C420 1.516(7) . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C421 H42D 0.9800 . ?
C421 H42E 0.9800 . ?
C421 H42F 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
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C101 C102 H102 107.9 . . ?
C101 C102 C104 109.7(4) . . ?
C103 C102 C101 110.9(5) . . ?
C103 C102 H102 107.9 . . ?
C103 C102 C104 112.2(4) . . ?
C104 C102 H102 107.9 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 108.6 . . ?
C102 C104 H10H 108.6 . . ?
H10G C104 H10H 107.6 . . ?
C105 C104 C102 114.7(3) . . ?
C105 C104 H10G 108.6 . . ?
C105 C104 H10H 108.6 . . ?
C104 C105 H105 108.4 . . ?
C104 C105 C106 113.2(3) . . ?
N105 C105 C104 111.8(3) . . ?
N105 C105 H105 108.4 . . ?
N105 C105 C106 106.5(3) . . ?
C106 C105 H105 108.4 . . ?
C105 N105 H10I 109.5 . . ?
C105 N105 H10J 109.5 . . ?
C105 N105 H10K 109.5 . . ?
H10I N105 H10J 109.5 . . ?
H10I N105 H10K 109.5 . . ?
H10J N105 H10K 109.5 . . ?
O106 C106 C105 119.9(3) . . ?
O106 C106 N107 123.9(4) . . ?
N107 C106 C105 116.2(3) . . ?
C106 N107 H107 120.1 . . ?
C106 N107 C108 119.7(3) . . ?
C108 N107 H107 120.1 . . ?
N107 C108 H10L 108.9 . . ?
N107 C108 H10M 108.9 . . ?
N107 C108 C109 113.4(3) . . ?
H10L C108 H10M 107.7 . . ?
C109 C108 H10L 108.9 . . ?
C109 C108 H10M 108.9 . . ?
C108 C109 C112 116.2(3) . . ?
C110 C109 C108 114.0(4) . . ?
C110 C109 C112 84.9(3) . . ?
N113 C109 C108 113.7(3) . . ?
N113 C109 C110 111.4(3) . . ?
N113 C109 C112 113.4(4) . . ?
C109 C110 H11A 113.3 . . ?
C109 C110 H11B 113.3 . . ?
H11A C110 H11B 110.6 . . ?
O111 C110 C109 92.1(3) . . ?
O111 C110 H11A 113.3 . . ?
O111 C110 H11B 113.3 . . ?
C112 O111 C110 91.5(3) . . ?
C109 C112 H11C 113.4 . . ?
C109 C112 H11D 113.4 . . ?
O111 C112 C109 91.4(3) . . ?
O111 C112 H11C 113.4 . . ?
O111 C112 H11D 113.4 . . ?
H11C C112 H11D 110.7 . . ?
C109 N113 H113 112(4) . . ?
C114 N113 C109 115.2(3) . . ?
C114 N113 H113 105(4) . . ?
N113 C114 H114 107.6 . . ?
N113 C114 C115 113.6(3) . . ?
N113 C114 C118 112.1(4) . . ?
C115 C114 H114 107.6 . . ?
C115 C114 C118 108.1(3) . . ?
C118 C114 H114 107.6 . . ?
O116 C115 C114 117.8(4) . . ?
O117 C115 C114 117.7(3) . . ?
O117 C115 O116 124.5(4) . . ?
C114 C118 H118 108.0 . . ?
C119 C118 C114 111.3(4) . . ?
C119 C118 H118 108.0 . . ?
C119 C118 C121 111.3(6) . . ?
C121 C118 C114 110.2(4) . . ?
C121 C118 H118 108.0 . . ?
C118 C119 H11E 108.7 . . ?
C118 C119 H11F 108.7 . . ?
C118 C119 C120 114.1(6) . . ?
H11E C119 H11F 107.6 . . ?
C120 C119 H11E 108.7 . . ?
C120 C119 H11F 108.7 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
C201 C202 H202 108.2 . . ?
C201 C202 C203 110.9(5) . . ?
C201 C202 C204 112.2(4) . . ?
C203 C202 H202 108.2 . . ?
C203 C202 C204 109.0(4) . . ?
C204 C202 H202 108.2 . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C202 C204 H20G 108.6 . . ?
C202 C204 H20H 108.6 . . ?
H20G C204 H20H 107.6 . . ?
C205 C204 C202 114.6(3) . . ?
C205 C204 H20G 108.6 . . ?
C205 C204 H20H 108.6 . . ?
C204 C205 H205 108.6 . . ?
N205 C205 C204 112.2(3) . . ?
N205 C205 H205 108.6 . . ?
N205 C205 C206 107.2(3) . . ?
C206 C205 C204 111.4(3) . . ?
C206 C205 H205 108.6 . . ?
C205 N205 H20I 109.5 . . ?
C205 N205 H20J 109.5 . . ?
C205 N205 H20K 109.5 . . ?
H20I N205 H20J 109.5 . . ?
H20I N205 H20K 109.5 . . ?
H20J N205 H20K 109.5 . . ?
O206 C206 C205 119.8(4) . . ?
O206 C206 N207 124.1(4) . . ?
N207 C206 C205 116.1(3) . . ?
C206 N207 H207 119.4 . . ?
C206 N207 C208 121.3(3) . . ?
C208 N207 H207 119.4 . . ?
N207 C208 H20L 108.8 . . ?
N207 C208 H20M 108.8 . . ?
N207 C208 C209 113.6(3) . . ?
H20L C208 H20M 107.7 . . ?
C209 C208 H20L 108.8 . . ?
C209 C208 H20M 108.8 . . ?
C208 C209 C212 116.7(4) . . ?
C210 C209 C208 114.4(3) . . ?
C210 C209 C212 85.2(3) . . ?
N213 C209 C208 113.2(3) . . ?
N213 C209 C210 111.0(3) . . ?
N213 C209 C212 113.4(3) . . ?
C209 C210 H21A 113.3 . . ?
C209 C210 H21B 113.3 . . ?
H21A C210 H21B 110.6 . . ?
O211 C210 C209 92.0(3) . . ?
O211 C210 H21A 113.3 . . ?
O211 C210 H21B 113.3 . . ?
C210 O211 C212 91.3(3) . . ?
C209 C212 H21C 113.4 . . ?
C209 C212 H21D 113.4 . . ?
O211 C212 C209 91.5(3) . . ?
O211 C212 H21C 113.4 . . ?
O211 C212 H21D 113.4 . . ?
H21C C212 H21D 110.7 . . ?
C209 N213 H213 101(4) . . ?
C214 N213 C209 116.2(3) . . ?
C214 N213 H213 109(4) . . ?
N213 C214 H214 108.2 . . ?
N213 C214 C215 113.6(3) . . ?
N213 C214 C218 110.5(4) . . ?
C215 C214 H214 108.2 . . ?
C218 C214 H214 108.2 . . ?
C218 C214 C215 107.9(3) . . ?
O216 C215 C214 116.2(4) . . ?
O217 C215 C214 119.4(3) . . ?
O217 C215 O216 124.3(4) . . ?
C214 C218 H218 107.4 . . ?
C219 C218 C214 111.5(4) . . ?
C219 C218 H218 107.4 . . ?
C219 C218 C221 112.6(5) . . ?
C221 C218 C214 110.3(4) . . ?
C221 C218 H218 107.4 . . ?
C218 C219 H21E 108.4 . . ?
C218 C219 H21F 108.4 . . ?
C218 C219 C220 115.5(5) . . ?
H21E C219 H21F 107.5 . . ?
C220 C219 H21E 108.4 . . ?
C220 C219 H21F 108.4 . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C218 C221 H22D 109.5 . . ?
C218 C221 H22E 109.5 . . ?
C218 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
C301 C302 H302 108.6 . . ?
C301 C302 C303 110.7(5) . . ?
C301 C302 C304 112.8(4) . . ?
C303 C302 H302 108.6 . . ?
C304 C302 H302 108.6 . . ?
C304 C302 C303 107.6(4) . . ?
C302 C303 H30D 109.5 . . ?
C302 C303 H30E 109.5 . . ?
C302 C303 H30F 109.5 . . ?
H30D C303 H30E 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
C302 C304 H30G 108.4 . . ?
C302 C304 H30H 108.4 . . ?
H30G C304 H30H 107.5 . . ?
C305 C304 C302 115.5(3) . . ?
C305 C304 H30G 108.4 . . ?
C305 C304 H30H 108.4 . . ?
C304 C305 H305 108.8 . . ?
C304 C305 C306 111.3(3) . . ?
N305 C305 C304 112.7(3) . . ?
N305 C305 H305 108.8 . . ?
N305 C305 C306 106.3(3) . . ?
C306 C305 H305 108.8 . . ?
C305 N305 H30I 109.5 . . ?
C305 N305 H30J 109.5 . . ?
C305 N305 H30K 109.5 . . ?
H30I N305 H30J 109.5 . . ?
H30I N305 H30K 109.5 . . ?
H30J N305 H30K 109.5 . . ?
O306 C306 C305 119.9(3) . . ?
O306 C306 N307 124.8(4) . . ?
N307 C306 C305 115.3(3) . . ?
C306 N307 H307 119.1 . . ?
C306 N307 C308 121.7(3) . . ?
C308 N307 H307 119.1 . . ?
N307 C308 H30L 108.7 . . ?
N307 C308 H30M 108.7 . . ?
N307 C308 C309 114.3(3) . . ?
H30L C308 H30M 107.6 . . ?
C309 C308 H30L 108.7 . . ?
C309 C308 H30M 108.7 . . ?
C308 C309 C310 116.1(3) . . ?
C308 C309 C312 116.3(3) . . ?
C310 C309 C312 84.9(3) . . ?
N313 C309 C308 113.5(3) . . ?
N313 C309 C310 109.3(3) . . ?
N313 C309 C312 113.7(3) . . ?
C309 C310 H31A 113.2 . . ?
C309 C310 H31B 113.2 . . ?
H31A C310 H31B 110.6 . . ?
O311 C310 C309 92.2(3) . . ?
O311 C310 H31A 113.2 . . ?
O311 C310 H31B 113.2 . . ?
C312 O311 C310 91.1(3) . . ?
C309 C312 H31C 113.3 . . ?
C309 C312 H31D 113.3 . . ?
O311 C312 C309 91.8(3) . . ?
O311 C312 H31C 113.3 . . ?
O311 C312 H31D 113.3 . . ?
H31C C312 H31D 110.7 . . ?
C309 N313 H313 106(4) . . ?
C314 N313 C309 118.5(3) . . ?
C314 N313 H313 102(4) . . ?
N313 C314 H314 109.3 . . ?
N313 C314 C315 112.6(3) . . ?
N313 C314 C318 107.8(4) . . ?
C315 C314 H314 109.3 . . ?
C315 C314 C318 108.7(3) . . ?
C318 C314 H314 109.3 . . ?
O316 C315 C314 120.0(4) . . ?
O317 C315 C314 116.4(4) . . ?
O317 C315 O316 123.6(4) . . ?
C314 C318 H318 107.1 . . ?
C319 C318 C314 110.8(3) . . ?
C319 C318 H318 107.1 . . ?
C321 C318 C314 112.6(4) . . ?
C321 C318 H318 107.1 . . ?
C321 C318 C319 111.7(4) . . ?
C318 C319 H31E 109.0 . . ?
C318 C319 H31F 109.0 . . ?
H31E C319 H31F 107.8 . . ?
C320 C319 C318 112.7(4) . . ?
C320 C319 H31E 109.0 . . ?
C320 C319 H31F 109.0 . . ?
C319 C320 H32A 109.5 . . ?
C319 C320 H32B 109.5 . . ?
C319 C320 H32C 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C318 C321 H32D 109.5 . . ?
C318 C321 H32E 109.5 . . ?
C318 C321 H32F 109.5 . . ?
H32D C321 H32E 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
H40A C401 H40B 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C402 C401 H40A 109.5 . . ?
C402 C401 H40B 109.5 . . ?
C402 C401 H40C 109.5 . . ?
C401 C402 H402 108.0 . . ?
C401 C402 C403 111.3(4) . . ?
C401 C402 C404 112.6(4) . . ?
C403 C402 H402 108.0 . . ?
C404 C402 H402 108.0 . . ?
C404 C402 C403 109.0(4) . . ?
C402 C403 H40D 109.5 . . ?
C402 C403 H40E 109.5 . . ?
C402 C403 H40F 109.5 . . ?
H40D C403 H40E 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C402 C404 H40G 108.5 . . ?
C402 C404 H40H 108.5 . . ?
C402 C404 C405 115.1(3) . . ?
H40G C404 H40H 107.5 . . ?
C405 C404 H40G 108.5 . . ?
C405 C404 H40H 108.5 . . ?
C404 C405 H405 109.1 . . ?
N405 C405 C404 112.4(3) . . ?
N405 C405 H405 109.1 . . ?
N405 C405 C406 106.5(3) . . ?
C406 C405 C404 110.5(3) . . ?
C406 C405 H405 109.1 . . ?
C405 N405 H40I 109.5 . . ?
C405 N405 H40J 109.5 . . ?
C405 N405 H40K 109.5 . . ?
H40I N405 H40J 109.5 . . ?
H40I N405 H40K 109.5 . . ?
H40J N405 H40K 109.5 . . ?
O406 C406 C405 119.2(4) . . ?
O406 C406 N407 124.1(4) . . ?
N407 C406 C405 116.6(3) . . ?
C406 N407 H407 119.6 . . ?
C406 N407 C408 120.8(3) . . ?
C408 N407 H407 119.6 . . ?
N407 C408 H40L 108.8 . . ?
N407 C408 H40M 108.8 . . ?
N407 C408 C409 114.0(3) . . ?
H40L C408 H40M 107.7 . . ?
C409 C408 H40L 108.8 . . ?
C409 C408 H40M 108.8 . . ?
C408 C409 C410 114.3(3) . . ?
C408 C409 C412 117.1(4) . . ?
C412 C409 C410 85.1(3) . . ?
N413 C409 C408 112.0(3) . . ?
N413 C409 C410 111.5(3) . . ?
N413 C409 C412 114.2(3) . . ?
C409 C410 H41A 113.3 . . ?
C409 C410 H41B 113.3 . . ?
H41A C410 H41B 110.7 . . ?
O411 C410 C409 91.7(3) . . ?
O411 C410 H41A 113.3 . . ?
O411 C410 H41B 113.3 . . ?
C412 O411 C410 91.2(3) . . ?
C409 C412 H41C 113.3 . . ?
C409 C412 H41D 113.3 . . ?
O411 C412 C409 91.8(3) . . ?
O411 C412 H41C 113.3 . . ?
O411 C412 H41D 113.3 . . ?
H41C C412 H41D 110.7 . . ?
C409 N413 H413 108(4) . . ?
C409 N413 C414 114.4(3) . . ?
C414 N413 H413 104(4) . . ?
N413 C414 H414 107.9 . . ?
N413 C414 C415 111.9(3) . . ?
N413 C414 C418 109.9(3) . . ?
C415 C414 H414 107.9 . . ?
C415 C414 C418 111.3(3) . . ?
C418 C414 H414 107.9 . . ?
O416 C415 C414 117.6(4) . . ?
O417 C415 C414 118.1(4) . . ?
O417 C415 O416 124.3(4) . . ?
C414 C418 H418 106.3 . . ?
C419 C418 C414 112.8(4) . . ?
C419 C418 H418 106.3 . . ?
C419 C418 C421 113.4(4) . . ?
C421 C418 C414 111.1(4) . . ?
C421 C418 H418 106.3 . . ?
C418 C419 H41E 108.7 . . ?
C418 C419 H41F 108.7 . . ?
H41E C419 H41F 107.6 . . ?
C420 C419 C418 114.1(5) . . ?
C420 C419 H41E 108.7 . . ?
C420 C419 H41F 108.7 . . ?
C419 C420 H42A 109.5 . . ?
C419 C420 H42B 109.5 . . ?
C419 C420 H42C 109.5 . . ?
H42A C420 H42B 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C418 C421 H42D 109.5 . . ?
C418 C421 H42E 109.5 . . ?
C418 C421 H42F 109.5 . . ?
H42D C421 H42E 109.5 . . ?
H42D C421 H42F 109.5 . . ?
H42E C421 H42F 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
N105 H10I O116 0.91 2.53 3.180(5) 128.6 1_455
N105 H10I O117 0.91 1.84 2.741(4) 169.9 1_455
N105 H10K O106 0.91 2.15 2.612(4) 110.6 .
N105 H10K O217 0.91 1.98 2.796(5) 148.7 .
N107 H107 O416 0.88 1.98 2.854(5) 169.6 1_546
N113 H113 O116 0.89(3) 2.24(6) 2.741(4) 115(5) .
N205 H20I O311 0.91 2.03 2.890(5) 156.3 1_655
N205 H20J O206 0.91 2.24 2.627(4) 104.8 .
N205 H20J O317 0.91 1.93 2.761(5) 150.7 .
N205 H20K O216 0.91 1.84 2.744(4) 170.7 1_655
N205 H20K O217 0.91 2.59 3.208(4) 125.9 1_655
N207 H207 O117 0.88 1.98 2.843(4) 167.0 .
N213 H213 O106 0.90(3) 2.28(4) 3.100(5) 152(5) .
N213 H213 O217 0.90(3) 2.34(6) 2.796(4) 111(5) .
N305 H30I O316 0.91 1.91 2.806(5) 167.0 1_455
N305 H30I O317 0.91 2.55 3.197(5) 128.7 1_455
N305 H30J O411 0.91 2.02 2.889(4) 158.6 1_455
N305 H30K O306 0.91 2.24 2.608(4) 103.9 .
N305 H30K O417 0.91 1.99 2.835(5) 153.8 .
N307 H307 O216 0.88 1.95 2.827(5) 170.9 .
N313 H313 O206 0.90(3) 2.26(4) 3.063(5) 148(5) .
N313 H313 O317 0.90(3) 2.30(5) 2.838(4) 118(5) .
N405 H40I O111 0.91 2.02 2.893(5) 160.8 1_664
N405 H40J O116 0.91 1.98 2.812(4) 151.7 1_564
N405 H40J O406 0.91 2.22 2.601(4) 104.6 .
N405 H40K O416 0.91 1.88 2.766(4) 164.9 1_655
N405 H40K O417 0.91 2.53 3.183(5) 129.4 1_655
N407 H407 O316 0.88 1.95 2.830(5) 174.0 .
N413 H413 O306 0.90(3) 2.52(4) 3.290(5) 144(5) .
N413 H413 O417 0.90(3) 2.19(6) 2.744(4) 119(5) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C101 C102 C104 C105 176.8(4) . . . . ?
C102 C104 C105 N105 -65.3(5) . . . . ?
C102 C104 C105 C106 174.4(4) . . . . ?
C103 C102 C104 C105 -59.4(5) . . . . ?
C104 C105 C106 O106 107.1(5) . . . . ?
C104 C105 C106 N107 -73.1(5) . . . . ?
C105 C106 N107 C108 -176.3(3) . . . . ?
N105 C105 C106 O106 -16.2(5) . . . . ?
N105 C105 C106 N107 163.6(4) . . . . ?
C106 N107 C108 C109 97.5(5) . . . . ?
O106 C106 N107 C108 3.5(6) . . . . ?
N107 C108 C109 C110 59.4(4) . . . . ?
N107 C108 C109 C112 -37.0(5) . . . . ?
N107 C108 C109 N113 -171.4(3) . . . . ?
C108 C109 C110 O111 -114.2(3) . . . . ?
C108 C109 C112 O111 111.9(4) . . . . ?
C108 C109 N113 C114 61.1(4) . . . . ?
C109 C110 O111 C112 -2.5(3) . . . . ?
C109 N113 C114 C115 -97.0(4) . . . . ?
C109 N113 C114 C118 140.1(4) . . . . ?
C110 C109 C112 O111 -2.3(3) . . . . ?
C110 C109 N113 C114 -168.5(3) . . . . ?
C110 O111 C112 C109 2.5(3) . . . . ?
C112 C109 C110 O111 2.3(3) . . . . ?
C112 C109 N113 C114 -74.7(4) . . . . ?
N113 C109 C110 O111 115.6(3) . . . . ?
N113 C109 C112 O111 -113.5(4) . . . . ?
N113 C114 C115 O116 -19.3(5) . . . . ?
N113 C114 C115 O117 162.4(3) . . . . ?
N113 C114 C118 C119 63.3(5) . . . . ?
N113 C114 C118 C121 -60.6(6) . . . . ?
C114 C118 C119 C120 171.4(6) . . . . ?
C115 C114 C118 C119 -62.7(6) . . . . ?
C115 C114 C118 C121 173.4(5) . . . . ?
C118 C114 C115 O116 105.8(4) . . . . ?
C118 C114 C115 O117 -72.5(5) . . . . ?
C121 C118 C119 C120 -65.2(8) . . . . ?
C201 C202 C204 C205 -55.1(6) . . . . ?
C202 C204 C205 N205 -66.8(5) . . . . ?
C202 C204 C205 C206 173.0(4) . . . . ?
C203 C202 C204 C205 -178.4(4) . . . . ?
C204 C205 C206 O206 107.4(4) . . . . ?
C204 C205 C206 N207 -71.7(4) . . . . ?
C205 C206 N207 C208 178.9(3) . . . . ?
N205 C205 C206 O206 -15.7(5) . . . . ?
N205 C205 C206 N207 165.2(3) . . . . ?
C206 N207 C208 C209 100.7(4) . . . . ?
O206 C206 N207 C208 -0.1(6) . . . . ?
N207 C208 C209 C210 55.0(5) . . . . ?
N207 C208 C209 C212 -42.2(5) . . . . ?
N207 C208 C209 N213 -176.5(3) . . . . ?
C208 C209 C210 O211 -116.4(3) . . . . ?
C208 C209 C212 O211 114.2(4) . . . . ?
C208 C209 N213 C214 56.8(5) . . . . ?
C209 C210 O211 C212 -0.8(3) . . . . ?
C209 N213 C214 C215 -91.1(4) . . . . ?
C209 N213 C214 C218 147.4(3) . . . . ?
C210 C209 C212 O211 -0.8(3) . . . . ?
C210 C209 N213 C214 -173.0(3) . . . . ?
C210 O211 C212 C209 0.8(3) . . . . ?
C212 C209 C210 O211 0.8(3) . . . . ?
C212 C209 N213 C214 -79.0(4) . . . . ?
N213 C209 C210 O211 114.0(3) . . . . ?
N213 C209 C212 O211 -111.6(3) . . . . ?
N213 C214 C215 O216 157.9(3) . . . . ?
N213 C214 C215 O217 -24.5(5) . . . . ?
N213 C214 C218 C219 54.4(5) . . . . ?
N213 C214 C218 C221 -71.4(5) . . . . ?
C214 C218 C219 C220 173.6(5) . . . . ?
C215 C214 C218 C219 -70.4(5) . . . . ?
C215 C214 C218 C221 163.8(4) . . . . ?
C218 C214 C215 O216 -79.2(4) . . . . ?
C218 C214 C215 O217 98.4(4) . . . . ?
C221 C218 C219 C220 -61.8(6) . . . . ?
C301 C302 C304 C305 -50.8(6) . . . . ?
C302 C304 C305 N305 -63.0(5) . . . . ?
C302 C304 C305 C306 177.7(4) . . . . ?
C303 C302 C304 C305 -173.2(4) . . . . ?
C304 C305 C306 O306 107.9(5) . . . . ?
C304 C305 C306 N307 -69.9(5) . . . . ?
C305 C306 N307 C308 175.7(3) . . . . ?
N305 C305 C306 O306 -15.0(5) . . . . ?
N305 C305 C306 N307 167.2(3) . . . . ?
C306 N307 C308 C309 106.9(4) . . . . ?
O306 C306 N307 C308 -2.0(6) . . . . ?
N307 C308 C309 C310 51.6(4) . . . . ?
N307 C308 C309 C312 -45.9(5) . . . . ?
N307 C308 C309 N313 179.4(3) . . . . ?
C308 C309 C310 O311 -118.1(3) . . . . ?
C308 C309 C312 O311 117.9(4) . . . . ?
C308 C309 N313 C314 59.7(5) . . . . ?
C309 C310 O311 C312 1.3(3) . . . . ?
C309 N313 C314 C315 -91.2(4) . . . . ?
C309 N313 C314 C318 149.0(3) . . . . ?
C310 C309 C312 O311 1.2(3) . . . . ?
C310 C309 N313 C314 -169.0(3) . . . . ?
C310 O311 C312 C309 -1.3(3) . . . . ?
C312 C309 C310 O311 -1.2(3) . . . . ?
C312 C309 N313 C314 -76.2(5) . . . . ?
N313 C309 C310 O311 112.1(3) . . . . ?
N313 C309 C312 O311 -107.6(4) . . . . ?
N313 C314 C315 O316 134.9(4) . . . . ?
N313 C314 C315 O317 -46.6(5) . . . . ?
N313 C314 C318 C319 -62.4(5) . . . . ?
N313 C314 C318 C321 171.7(4) . . . . ?
C314 C318 C319 C320 158.0(5) . . . . ?
C315 C314 C318 C319 175.3(4) . . . . ?
C315 C314 C318 C321 49.5(5) . . . . ?
C318 C314 C315 O316 -105.8(4) . . . . ?
C318 C314 C315 O317 72.7(5) . . . . ?
C321 C318 C319 C320 -75.6(6) . . . . ?
C401 C402 C404 C405 -52.6(5) . . . . ?
C402 C404 C405 N405 -56.5(5) . . . . ?
C402 C404 C405 C406 -175.4(4) . . . . ?
C403 C402 C404 C405 -176.5(4) . . . . ?
C404 C405 C406 O406 105.0(4) . . . . ?
C404 C405 C406 N407 -72.3(4) . . . . ?
C405 C406 N407 C408 175.0(3) . . . . ?
N405 C405 C406 O406 -17.4(5) . . . . ?
N405 C405 C406 N407 165.4(3) . . . . ?
C406 N407 C408 C409 101.1(4) . . . . ?
O406 C406 N407 C408 -2.1(6) . . . . ?
N407 C408 C409 C410 59.2(5) . . . . ?
N407 C408 C409 C412 -38.1(5) . . . . ?
N407 C408 C409 N413 -172.7(3) . . . . ?
C408 C409 C410 O411 -113.9(3) . . . . ?
C408 C409 C412 O411 111.3(4) . . . . ?
C408 C409 N413 C414 63.1(5) . . . . ?
C409 C410 O411 C412 -3.8(3) . . . . ?
C409 N413 C414 C415 -103.7(4) . . . . ?
C409 N413 C414 C418 132.1(4) . . . . ?
C410 C409 C412 O411 -3.6(3) . . . . ?
C410 C409 N413 C414 -167.3(3) . . . . ?
C410 O411 C412 C409 3.8(3) . . . . ?
C412 C409 C410 O411 3.6(3) . . . . ?
C412 C409 N413 C414 -72.9(4) . . . . ?
N413 C409 C410 O411 117.7(3) . . . . ?
N413 C409 C412 O411 -115.0(4) . . . . ?
N413 C414 C415 O416 155.3(3) . . . . ?
N413 C414 C415 O417 -25.1(5) . . . . ?
N413 C414 C418 C419 -159.4(4) . . . . ?
N413 C414 C418 C421 72.0(4) . . . . ?
C414 C418 C419 C420 167.7(4) . . . . ?
C415 C414 C418 C419 76.1(5) . . . . ?
C415 C414 C418 C421 -52.5(5) . . . . ?
C418 C414 C415 O416 -81.2(5) . . . . ?
C418 C414 C415 O417 98.3(4) . . . . ?
C421 C418 C419 C420 -64.9(6) . . . . ?


_database_code_depnum_ccdc_archive 'CCDC 996043'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_np3
_audit_creation_date             2014-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H29 N3 O4, 0.1(C O)'
_chemical_formula_sum            'C19.10 H29.40 N3 O4.10'
_chemical_formula_weight         366.65
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N6 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.4127(4)
_cell_length_b                   9.5002(5)
_cell_length_c                   13.3202(8)
_cell_angle_alpha                96.096(5)
_cell_angle_beta                 104.312(5)
_cell_angle_gamma                90.121(4)
_cell_volume                     1025.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.6630
_cell_measurement_theta_min      4.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19052
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.230
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1859519000
_diffrn_orient_matrix_UB_12      -0.0242303000
_diffrn_orient_matrix_UB_13      -0.0463932000
_diffrn_orient_matrix_UB_21      -0.0288567000
_diffrn_orient_matrix_UB_22      0.0247866000
_diffrn_orient_matrix_UB_23      0.1103716000
_diffrn_orient_matrix_UB_31      -0.0181155000
_diffrn_orient_matrix_UB_32      0.1595389000
_diffrn_orient_matrix_UB_33      -0.0107757000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                6999
_reflns_number_total             8088
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).

The molecules contain chiral centres assigned by reference to 
unchanging chiral centres in the synthetic procedure.
;
_refine_ls_abs_structure_Flack   -0.11(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.062
_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)+(0.0657P)²+0.2850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          
;
   All the NHs were located in a difference map but refined with distance restraints 
and given thermal parameters Uiso 1.5 times the Uequiv of the parent nitrogen. 
The terminal amines (N108 and N208) were refined as ammonium ions 
as the hydrogens were located in a difference map and refined as a rigid 
rotating group (AFIX 137). The assignment as ammonium ion was also confirmed 
by detailed study of the hydrogen bonding acceptors around the nitrogen in question
Additionally, the carboxylic acids were refined as ionized carboxylates as no
Hs could be located in a difference map and no suitable H bond acceptor identified
on inspection of the area around the carboxylate oxygens.
The amide NHs (N110 and N210) were refined with an AFIX 43 restraint.
The position of the NH of the secondary amines (N116 and N216) were 
allowed to refine freely but with a distance restraint (DFIX 0.9).
A small amount of electron density was refined isotropically as a molecule of 
methanol at 20% occupancy. No hydrogens were located for this partially 
occupied solvent but was included in the formula to calculate the correct 
density

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H110 of N110, H210 of N210, All C(H,H) groups, All N(H,H,
  H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H116 of N116, H216 of N216
2. Restrained distances
 N116-H116 = N216-H216
 0.9 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.2) C2(0.2)
4.a Ternary CH refined with riding coordinates:
 C108(H108), C117(H117), C120(H120), C208(H208), C217(H217), C220(H220)
4.b Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C111(H11A,H11B), C113(H11C,H11D), C115(H11E,H11F), C121(H12A,
 H12B), C207(H20A,H20B), C211(H21A,H21B), C213(H21C,H21D), C215(H21E,H21F),
 C221(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), N110(H110),
 C201(H201), C202(H202), C203(H203), C204(H204), C205(H205), N210(H210)
4.d Idealised Me refined as rotating group:
 N108(H10C,H10D,H10E), C122(H12C,H12D,H12E), C123(H12F,H12G,H12H), N208(H20C,
 H20D,H20E), C222(H22C,H22D,H22E), C223(H22F,H22G,H22H)
;
_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
C101 C 1.0970(6) 1.5907(6) 0.3750(4) 0.0519(12) Uani 1 1 d . . . . .
H101 H 1.0449 1.6677 0.4041 0.062 Uiso 1 1 calc R . . . .
C102 C 1.2639(7) 1.5718(7) 0.4150(4) 0.0663(16) Uani 1 1 d . . . . .
H102 H 1.3246 1.6342 0.4722 0.080 Uiso 1 1 calc R . . . .
C103 C 1.3414(7) 1.4615(7) 0.3710(5) 0.0703(17) Uani 1 1 d . . . . .
H103 H 1.4553 1.4486 0.3980 0.084 Uiso 1 1 calc R . . . .
C104 C 1.2542(7) 1.3711(7) 0.2886(6) 0.078(2) Uani 1 1 d . . . . .
H104 H 1.3082 1.2968 0.2579 0.094 Uiso 1 1 calc R . . . .
C105 C 1.0855(6) 1.3881(6) 0.2495(5) 0.0631(15) Uani 1 1 d . . . . .
H105 H 1.0249 1.3243 0.1932 0.076 Uiso 1 1 calc R . . . .
C106 C 1.0060(5) 1.4988(5) 0.2933(4) 0.0435(10) Uani 1 1 d . . . . .
C107 C 0.8264(5) 1.5214(5) 0.2461(3) 0.0391(9) Uani 1 1 d . . . . .
H10A H 0.7898 1.6043 0.2851 0.047 Uiso 1 1 calc R . . . .
H10B H 0.7610 1.4373 0.2521 0.047 Uiso 1 1 calc R . . . .
C108 C 0.7962(4) 1.5459(4) 0.1310(3) 0.0296(7) Uani 1 1 d . . . . .
H108 H 0.8451 1.4661 0.0947 0.036 Uiso 1 1 calc R . . . .
N108 N 0.8761(3) 1.6803(3) 0.1182(3) 0.0301(6) Uani 1 1 d . . . . .
H10C H 0.9073 1.6705 0.0572 0.036 Uiso 1 1 calc GR . . . .
H10D H 0.9659 1.7009 0.1723 0.036 Uiso 1 1 calc GR . . . .
H10E H 0.8040 1.7517 0.1174 0.036 Uiso 1 1 calc GR . . . .
C109 C 0.6152(4) 1.5514(4) 0.0750(3) 0.0311(8) Uani 1 1 d . . . . .
O109 O 0.5570(3) 1.6647(3) 0.0484(3) 0.0460(8) Uani 1 1 d . . . . .
N110 N 0.5305(3) 1.4291(3) 0.0566(3) 0.0316(7) Uani 1 1 d . . . . .
H110 H 0.5787 1.3526 0.0798 0.038 Uiso 1 1 calc R . . . .
C111 C 0.3581(4) 1.4200(4) -0.0016(3) 0.0305(8) Uani 1 1 d . . . . .
H11A H 0.3136 1.5164 -0.0010 0.037 Uiso 1 1 calc R . . . .
H11B H 0.2956 1.3628 0.0343 0.037 Uiso 1 1 calc R . . . .
C112 C 0.3307(4) 1.3549(4) -0.1145(3) 0.0305(7) Uani 1 1 d . . . . .
C113 C 0.4555(4) 1.4001(4) -0.1742(3) 0.0355(8) Uani 1 1 d . . . . .
H11C H 0.4029 1.4287 -0.2438 0.043 Uiso 1 1 calc R . . . .
H11D H 0.5365 1.4736 -0.1335 0.043 Uiso 1 1 calc R . . . .
O114 O 0.5211(3) 1.2595(3) -0.1783(2) 0.0409(7) Uani 1 1 d . . . . .
C115 C 0.4009(4) 1.2068(4) -0.1281(3) 0.0344(8) Uani 1 1 d . . . . .
H11E H 0.4511 1.1695 -0.0612 0.041 Uiso 1 1 calc R . . . .
H11F H 0.3209 1.1369 -0.1744 0.041 Uiso 1 1 calc R . . . .
N116 N 0.1588(3) 1.3573(3) -0.1750(3) 0.0315(7) Uani 1 1 d D . . . .
H116 H 0.096(6) 1.307(5) -0.146(4) 0.047 Uiso 1 1 d DR . . . .
C117 C 0.0866(4) 1.4977(4) -0.1761(3) 0.0315(8) Uani 1 1 d . . . . .
H117 H 0.1773 1.5698 -0.1669 0.038 Uiso 1 1 calc R . . . .
C118 C -0.0004(4) 1.5331(4) -0.0879(3) 0.0293(7) Uani 1 1 d . . . . .
O118 O -0.0552(3) 1.4338(3) -0.0512(2) 0.0358(6) Uani 1 1 d . . . . .
O119 O -0.0151(3) 1.6632(3) -0.0594(2) 0.0345(6) Uani 1 1 d . . . . .
C120 C -0.0376(5) 1.5120(5) -0.2817(3) 0.0416(9) Uani 1 1 d . . . . .
H120 H -0.0845 1.6084 -0.2772 0.050 Uiso 1 1 calc R . . . .
C121 C -0.1811(5) 1.4030(6) -0.3039(4) 0.0488(11) Uani 1 1 d . . . . .
H12A H -0.1422 1.3088 -0.3250 0.059 Uiso 1 1 calc R . . . .
H12B H -0.2167 1.3968 -0.2390 0.059 Uiso 1 1 calc R . . . .
C122 C -0.3274(7) 1.4395(8) -0.3889(5) 0.0724(18) Uani 1 1 d . . . . .
H12C H -0.2939 1.4428 -0.4540 0.109 Uiso 1 1 calc GR . . . .
H12D H -0.3677 1.5320 -0.3681 0.109 Uiso 1 1 calc GR . . . .
H12E H -0.4148 1.3671 -0.3992 0.109 Uiso 1 1 calc GR . . . .
C123 C 0.0500(7) 1.5018(7) -0.3694(4) 0.0626(15) Uani 1 1 d . . . . .
H12F H 0.1385 1.5742 -0.3535 0.094 Uiso 1 1 calc GR . . . .
H12G H -0.0283 1.5169 -0.4349 0.094 Uiso 1 1 calc GR . . . .
H12H H 0.0964 1.4077 -0.3761 0.094 Uiso 1 1 calc GR . . . .
C201 C -0.3870(6) 0.8241(6) -0.2030(5) 0.0638(16) Uani 1 1 d . . . . .
H201 H -0.3303 0.7743 -0.1473 0.077 Uiso 1 1 calc R . . . .
C202 C -0.5535(7) 0.7969(7) -0.2461(6) 0.0748(19) Uani 1 1 d . . . . .
H202 H -0.6110 0.7310 -0.2181 0.090 Uiso 1 1 calc R . . . .
C203 C -0.6357(6) 0.8649(7) -0.3292(5) 0.0668(16) Uani 1 1 d . . . . .
H203 H -0.7482 0.8424 -0.3608 0.080 Uiso 1 1 calc R . . . .
C204 C -0.5551(7) 0.9649(8) -0.3662(5) 0.0730(18) Uani 1 1 d . . . . .
H204 H -0.6127 1.0142 -0.4219 0.088 Uiso 1 1 calc R . . . .
C205 C -0.3883(6) 0.9948(7) -0.3223(4) 0.0579(13) Uani 1 1 d . . . . .
H205 H -0.3330 1.0644 -0.3485 0.069 Uiso 1 1 calc R . . . .
C206 C -0.3030(5) 0.9242(5) -0.2412(3) 0.0388(9) Uani 1 1 d . . . . .
C207 C -0.1228(4) 0.9589(4) -0.1905(3) 0.0359(8) Uani 1 1 d . . . . .
H20A H -0.0824 1.0305 -0.2278 0.043 Uiso 1 1 calc R . . . .
H20B H -0.0586 0.8724 -0.1961 0.043 Uiso 1 1 calc R . . . .
C208 C -0.0968(4) 1.0154(4) -0.0764(3) 0.0284(7) Uani 1 1 d . . . . .
H208 H -0.1475 0.9456 -0.0415 0.034 Uiso 1 1 calc R . . . .
N208 N -0.1752(3) 1.1534(3) -0.0629(2) 0.0287(6) Uani 1 1 d . . . . .
H20C H -0.2651 1.1585 -0.1168 0.034 Uiso 1 1 calc GR . . . .
H20D H -0.1025 1.2250 -0.0618 0.034 Uiso 1 1 calc GR . . . .
H20E H -0.2062 1.1616 -0.0018 0.034 Uiso 1 1 calc GR . . . .
C209 C 0.0846(4) 1.0376(4) -0.0182(3) 0.0286(7) Uani 1 1 d . . . . .
O209 O 0.1428(3) 1.1585(3) 0.0096(3) 0.0427(7) Uani 1 1 d . . . . .
N210 N 0.1693(3) 0.9204(3) -0.0010(3) 0.0311(7) Uani 1 1 d . . . . .
H210 H 0.1208 0.8371 -0.0246 0.037 Uiso 1 1 calc R . . . .
C211 C 0.3417(4) 0.9287(4) 0.0564(3) 0.0296(7) Uani 1 1 d . . . . .
H21A H 0.3865 1.0250 0.0559 0.035 Uiso 1 1 calc R . . . .
H21B H 0.4036 0.8609 0.0201 0.035 Uiso 1 1 calc R . . . .
C212 C 0.3695(4) 0.8965(4) 0.1700(3) 0.0292(7) Uani 1 1 d . . . . .
C213 C 0.2978(4) 0.7523(4) 0.1833(3) 0.0339(8) Uani 1 1 d . . . . .
H21C H 0.2460 0.6959 0.1162 0.041 Uiso 1 1 calc R . . . .
H21D H 0.3778 0.6953 0.2286 0.041 Uiso 1 1 calc R . . . .
O214 O 0.1799(3) 0.8194(3) 0.2348(2) 0.0394(6) Uani 1 1 d . . . . .
C215 C 0.2461(4) 0.9598(4) 0.2298(3) 0.0342(8) Uani 1 1 d . . . . .
H21E H 0.2994 1.0098 0.2992 0.041 Uiso 1 1 calc R . . . .
H21F H 0.1649 1.0207 0.1891 0.041 Uiso 1 1 calc R . . . .
N216 N 0.5413(3) 0.9157(3) 0.2296(2) 0.0305(6) Uani 1 1 d D . . . .
H216 H 0.607(5) 0.856(5) 0.203(4) 0.046 Uiso 1 1 d DR . . . .
C217 C 0.6148(4) 1.0567(4) 0.2314(3) 0.0309(8) Uani 1 1 d . . . . .
H217 H 0.5246 1.1262 0.2227 0.037 Uiso 1 1 calc R . . . .
C218 C 0.7014(4) 1.0662(4) 0.1426(3) 0.0274(7) Uani 1 1 d . . . . .
O218 O 0.7579(3) 0.9572(3) 0.1072(2) 0.0352(6) Uani 1 1 d . . . . .
O219 O 0.7141(3) 1.1881(3) 0.1136(2) 0.0338(6) Uani 1 1 d . . . . .
C220 C 0.7394(5) 1.1018(5) 0.3370(3) 0.0414(9) Uani 1 1 d . . . . .
H220 H 0.7881 1.1965 0.3330 0.050 Uiso 1 1 calc R . . . .
C221 C 0.8797(6) 0.9974(7) 0.3584(4) 0.0561(13) Uani 1 1 d . . . . .
H22A H 0.8353 0.9060 0.3708 0.067 Uiso 1 1 calc R . . . .
H22B H 0.9231 0.9802 0.2957 0.067 Uiso 1 1 calc R . . . .
C222 C 1.0211(8) 1.0487(10) 0.4519(6) 0.093(2) Uani 1 1 d . . . . .
H22C H 1.0584 1.1437 0.4439 0.140 Uiso 1 1 calc GR . . . .
H22D H 1.1120 0.9835 0.4556 0.140 Uiso 1 1 calc GR . . . .
H22E H 0.9834 1.0518 0.5160 0.140 Uiso 1 1 calc GR . . . .
C223 C 0.6506(7) 1.1178(7) 0.4249(4) 0.0584(13) Uani 1 1 d . . . . .
H22F H 0.5635 1.1864 0.4092 0.088 Uiso 1 1 calc GR . . . .
H22G H 0.7290 1.1513 0.4908 0.088 Uiso 1 1 calc GR . . . .
H22H H 0.6025 1.0260 0.4308 0.088 Uiso 1 1 calc GR . . . .
O1 O 0.655(3) 0.728(3) 0.3905(19) 0.082(6) Uiso 0.2 1 d . . P . .
C2 C 0.701(5) 0.759(4) 0.504(3) 0.086(10) Uiso 0.2 1 d . . 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
C101 H101 0.9500 . ?
C101 C102 1.393(8) . ?
C101 C106 1.384(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.389(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.402(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.400(8) . ?
C106 C107 1.511(6) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.533(6) . ?
C108 H108 1.0000 . ?
C108 N108 1.487(5) . ?
C108 C109 1.525(5) . ?
N108 H10C 0.9100 . ?
N108 H10D 0.9100 . ?
N108 H10E 0.9100 . ?
C109 O109 1.233(5) . ?
C109 N110 1.330(5) . ?
N110 H110 0.8800 . ?
N110 C111 1.464(4) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.525(5) . ?
C112 C113 1.550(5) . ?
C112 C115 1.537(5) . ?
C112 N116 1.473(4) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 O114 1.447(5) . ?
O114 C115 1.457(5) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
N116 H116 0.90(3) . ?
N116 C117 1.467(5) . ?
C117 H117 1.0000 . ?
C117 C118 1.539(5) . ?
C117 C120 1.550(6) . ?
C118 O118 1.244(5) . ?
C118 O119 1.270(5) . ?
C120 H120 1.0000 . ?
C120 C121 1.539(6) . ?
C120 C123 1.524(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.521(6) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C201 H201 0.9500 . ?
C201 C202 1.388(7) . ?
C201 C206 1.393(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.378(9) . ?
C203 H203 0.9500 . ?
C203 C204 1.366(9) . ?
C204 H204 0.9500 . ?
C204 C205 1.396(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.381(7) . ?
C206 C207 1.519(5) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C207 C208 1.519(5) . ?
C208 H208 1.0000 . ?
C208 N208 1.483(5) . ?
C208 C209 1.534(4) . ?
N208 H20C 0.9100 . ?
N208 H20D 0.9100 . ?
N208 H20E 0.9100 . ?
C209 O209 1.230(5) . ?
C209 N210 1.333(5) . ?
N210 H210 0.8800 . ?
N210 C211 1.461(4) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 C212 1.536(5) . ?
C212 C213 1.540(5) . ?
C212 C215 1.544(5) . ?
C212 N216 1.468(4) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 O214 1.452(5) . ?
O214 C215 1.459(5) . ?
C215 H21E 0.9900 . ?
C215 H21F 0.9900 . ?
N216 H216 0.89(3) . ?
N216 C217 1.470(5) . ?
C217 H217 1.0000 . ?
C217 C218 1.545(5) . ?
C217 C220 1.550(5) . ?
C218 O218 1.237(5) . ?
C218 O219 1.271(5) . ?
C220 H220 1.0000 . ?
C220 C221 1.535(7) . ?
C220 C223 1.532(7) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C222 1.529(7) . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
O1 C2 1.46(5) . ?

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
C102 C101 H101 119.6 . . ?
C106 C101 H101 119.6 . . ?
C106 C101 C102 120.9(5) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 C101 119.7(5) . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.3(5) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.1(6) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.1(5) . . ?
C106 C105 H105 119.9 . . ?
C101 C106 C105 118.9(4) . . ?
C101 C106 C107 121.5(5) . . ?
C105 C106 C107 119.5(4) . . ?
C106 C107 H10A 109.4 . . ?
C106 C107 H10B 109.4 . . ?
C106 C107 C108 111.2(3) . . ?
H10A C107 H10B 108.0 . . ?
C108 C107 H10A 109.4 . . ?
C108 C107 H10B 109.4 . . ?
C107 C108 H108 108.0 . . ?
N108 C108 C107 111.7(3) . . ?
N108 C108 H108 108.0 . . ?
N108 C108 C109 107.0(3) . . ?
C109 C108 C107 113.9(3) . . ?
C109 C108 H108 108.0 . . ?
C108 N108 H10C 109.5 . . ?
C108 N108 H10D 109.5 . . ?
C108 N108 H10E 109.5 . . ?
H10C N108 H10D 109.5 . . ?
H10C N108 H10E 109.5 . . ?
H10D N108 H10E 109.5 . . ?
O109 C109 C108 119.8(3) . . ?
O109 C109 N110 124.2(3) . . ?
N110 C109 C108 116.0(3) . . ?
C109 N110 H110 119.6 . . ?
C109 N110 C111 120.8(3) . . ?
C111 N110 H110 119.6 . . ?
N110 C111 H11A 108.8 . . ?
N110 C111 H11B 108.8 . . ?
N110 C111 C112 113.9(3) . . ?
H11A C111 H11B 107.7 . . ?
C112 C111 H11A 108.8 . . ?
C112 C111 H11B 108.8 . . ?
C111 C112 C113 116.4(3) . . ?
C111 C112 C115 114.7(3) . . ?
C115 C112 C113 84.8(3) . . ?
N116 C112 C111 113.5(3) . . ?
N116 C112 C113 113.3(3) . . ?
N116 C112 C115 111.0(3) . . ?
C112 C113 H11C 113.4 . . ?
C112 C113 H11D 113.4 . . ?
H11C C113 H11D 110.7 . . ?
O114 C113 C112 91.6(3) . . ?
O114 C113 H11C 113.4 . . ?
O114 C113 H11D 113.4 . . ?
C113 O114 C115 91.6(3) . . ?
C112 C115 H11E 113.3 . . ?
C112 C115 H11F 113.3 . . ?
O114 C115 C112 91.8(3) . . ?
O114 C115 H11E 113.3 . . ?
O114 C115 H11F 113.3 . . ?
H11E C115 H11F 110.7 . . ?
C112 N116 H116 109(3) . . ?
C117 N116 C112 115.0(3) . . ?
C117 N116 H116 104(3) . . ?
N116 C117 H117 107.9 . . ?
N116 C117 C118 113.1(3) . . ?
N116 C117 C120 111.2(3) . . ?
C118 C117 H117 107.9 . . ?
C118 C117 C120 108.5(3) . . ?
C120 C117 H117 107.9 . . ?
O118 C118 C117 118.6(3) . . ?
O118 C118 O119 124.3(4) . . ?
O119 C118 C117 117.1(3) . . ?
C117 C120 H120 107.6 . . ?
C121 C120 C117 111.9(4) . . ?
C121 C120 H120 107.6 . . ?
C123 C120 C117 110.2(4) . . ?
C123 C120 H120 107.6 . . ?
C123 C120 C121 111.7(4) . . ?
C120 C121 H12A 109.0 . . ?
C120 C121 H12B 109.0 . . ?
H12A C121 H12B 107.8 . . ?
C122 C121 C120 113.1(5) . . ?
C122 C121 H12A 109.0 . . ?
C122 C121 H12B 109.0 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C123 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C202 C201 H201 119.9 . . ?
C202 C201 C206 120.2(5) . . ?
C206 C201 H201 119.9 . . ?
C201 C202 H202 119.8 . . ?
C203 C202 C201 120.3(6) . . ?
C203 C202 H202 119.8 . . ?
C202 C203 H203 120.1 . . ?
C204 C203 C202 119.9(5) . . ?
C204 C203 H203 120.1 . . ?
C203 C204 H204 119.9 . . ?
C203 C204 C205 120.2(5) . . ?
C205 C204 H204 119.9 . . ?
C204 C205 H205 119.7 . . ?
C206 C205 C204 120.6(5) . . ?
C206 C205 H205 119.7 . . ?
C201 C206 C207 120.1(4) . . ?
C205 C206 C201 118.7(4) . . ?
C205 C206 C207 121.2(4) . . ?
C206 C207 H20A 109.4 . . ?
C206 C207 H20B 109.4 . . ?
C206 C207 C208 111.2(3) . . ?
H20A C207 H20B 108.0 . . ?
C208 C207 H20A 109.4 . . ?
C208 C207 H20B 109.4 . . ?
C207 C208 H208 108.1 . . ?
C207 C208 C209 113.5(3) . . ?
N208 C208 C207 112.2(3) . . ?
N208 C208 H208 108.1 . . ?
N208 C208 C209 106.6(3) . . ?
C209 C208 H208 108.1 . . ?
C208 N208 H20C 109.5 . . ?
C208 N208 H20D 109.5 . . ?
C208 N208 H20E 109.5 . . ?
H20C N208 H20D 109.5 . . ?
H20C N208 H20E 109.5 . . ?
H20D N208 H20E 109.5 . . ?
O209 C209 C208 119.8(3) . . ?
O209 C209 N210 124.2(3) . . ?
N210 C209 C208 116.0(3) . . ?
C209 N210 H210 119.6 . . ?
C209 N210 C211 120.8(3) . . ?
C211 N210 H210 119.6 . . ?
N210 C211 H21A 108.8 . . ?
N210 C211 H21B 108.8 . . ?
N210 C211 C212 113.6(3) . . ?
H21A C211 H21B 107.7 . . ?
C212 C211 H21A 108.8 . . ?
C212 C211 H21B 108.8 . . ?
C211 C212 C213 114.7(3) . . ?
C211 C212 C215 116.3(3) . . ?
C213 C212 C215 85.0(3) . . ?
N216 C212 C211 113.4(3) . . ?
N216 C212 C213 111.0(3) . . ?
N216 C212 C215 113.6(3) . . ?
C212 C213 H21C 113.3 . . ?
C212 C213 H21D 113.3 . . ?
H21C C213 H21D 110.6 . . ?
O214 C213 C212 92.0(3) . . ?
O214 C213 H21C 113.3 . . ?
O214 C213 H21D 113.3 . . ?
C213 O214 C215 91.4(3) . . ?
C212 C215 H21E 113.4 . . ?
C212 C215 H21F 113.4 . . ?
O214 C215 C212 91.6(3) . . ?
O214 C215 H21E 113.4 . . ?
O214 C215 H21F 113.4 . . ?
H21E C215 H21F 110.7 . . ?
C212 N216 H216 112(3) . . ?
C212 N216 C217 114.9(3) . . ?
C217 N216 H216 104(3) . . ?
N216 C217 H217 107.9 . . ?
N216 C217 C218 113.0(3) . . ?
N216 C217 C220 111.4(3) . . ?
C218 C217 H217 107.9 . . ?
C218 C217 C220 108.7(3) . . ?
C220 C217 H217 107.9 . . ?
O218 C218 C217 118.4(3) . . ?
O218 C218 O219 124.7(3) . . ?
O219 C218 C217 116.9(3) . . ?
C217 C220 H220 107.9 . . ?
C221 C220 C217 111.3(4) . . ?
C221 C220 H220 107.9 . . ?
C223 C220 C217 109.9(4) . . ?
C223 C220 H220 107.9 . . ?
C223 C220 C221 111.7(4) . . ?
C220 C221 H22A 108.8 . . ?
C220 C221 H22B 108.8 . . ?
H22A C221 H22B 107.7 . . ?
C222 C221 C220 113.8(5) . . ?
C222 C221 H22A 108.8 . . ?
C222 C221 H22B 108.8 . . ?
C221 C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22C C222 H22D 109.5 . . ?
H22C C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C220 C223 H22F 109.5 . . ?
C220 C223 H22G 109.5 . . ?
C220 C223 H22H 109.5 . . ?
H22F C223 H22G 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 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
C108 H108 O118 1.00 2.29 3.090(5) 135.9 1_655
N108 H10C O119 0.91 1.82 2.730(4) 174.7 1_655
N108 H10D O214 0.91 2.06 2.877(4) 148.4 1_665
N108 H10E O218 0.91 2.00 2.820(4) 148.5 1_565
N110 H110 O219 0.88 1.96 2.830(4) 168.8 .
C111 H11B O209 0.99 2.27 3.110(4) 141.4 .
N116 H116 O118 0.90(3) 2.26(5) 2.776(4) 116(4) .
N116 H116 O209 0.90(3) 2.58(4) 3.283(5) 136(4) .
C208 H208 O218 1.00 2.30 3.089(4) 134.7 1_455
N208 H20C O114 0.91 2.07 2.882(4) 148.3 1_455
N208 H20D O118 0.91 2.01 2.821(4) 148.4 .
N208 H20E O219 0.91 1.82 2.723(4) 174.1 1_455
N210 H210 O119 0.88 1.95 2.822(4) 168.8 1_545
C211 H21B O109 0.99 2.28 3.105(4) 140.0 1_545
N216 H216 O109 0.89(3) 2.56(4) 3.235(5) 133(4) 1_545
N216 H216 O218 0.89(3) 2.29(5) 2.781(4) 115(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C101 C102 C103 C104 -0.2(10) . . . . ?
C101 C106 C107 C108 117.7(5) . . . . ?
C102 C101 C106 C105 -1.6(8) . . . . ?
C102 C101 C106 C107 -177.4(5) . . . . ?
C102 C103 C104 C105 -1.1(11) . . . . ?
C103 C104 C105 C106 1.1(11) . . . . ?
C104 C105 C106 C101 0.2(9) . . . . ?
C104 C105 C106 C107 176.2(6) . . . . ?
C105 C106 C107 C108 -58.1(6) . . . . ?
C106 C101 C102 C103 1.6(8) . . . . ?
C106 C107 C108 N108 -65.7(4) . . . . ?
C106 C107 C108 C109 172.9(3) . . . . ?
C107 C108 C109 O109 110.0(4) . . . . ?
C107 C108 C109 N110 -71.0(4) . . . . ?
C108 C109 N110 C111 -176.6(3) . . . . ?
N108 C108 C109 O109 -13.9(5) . . . . ?
N108 C108 C109 N110 165.0(3) . . . . ?
C109 N110 C111 C112 102.6(4) . . . . ?
O109 C109 N110 C111 2.3(6) . . . . ?
N110 C111 C112 C113 -40.9(5) . . . . ?
N110 C111 C112 C115 55.9(4) . . . . ?
N110 C111 C112 N116 -175.1(3) . . . . ?
C111 C112 C113 O114 111.9(3) . . . . ?
C111 C112 C115 O114 -113.6(3) . . . . ?
C111 C112 N116 C117 55.4(4) . . . . ?
C112 C113 O114 C115 3.3(3) . . . . ?
C112 N116 C117 C118 -91.4(4) . . . . ?
C112 N116 C117 C120 146.2(3) . . . . ?
C113 C112 C115 O114 3.1(3) . . . . ?
C113 C112 N116 C117 -80.3(4) . . . . ?
C113 O114 C115 C112 -3.3(3) . . . . ?
C115 C112 C113 O114 -3.1(3) . . . . ?
C115 C112 N116 C117 -173.7(3) . . . . ?
N116 C112 C113 O114 -113.8(3) . . . . ?
N116 C112 C115 O114 116.1(3) . . . . ?
N116 C117 C118 O118 -25.9(4) . . . . ?
N116 C117 C118 O119 155.9(3) . . . . ?
N116 C117 C120 C121 60.8(5) . . . . ?
N116 C117 C120 C123 -64.2(5) . . . . ?
C117 C120 C121 C122 163.5(4) . . . . ?
C118 C117 C120 C121 -64.3(5) . . . . ?
C118 C117 C120 C123 170.7(4) . . . . ?
C120 C117 C118 O118 98.1(4) . . . . ?
C120 C117 C118 O119 -80.1(4) . . . . ?
C123 C120 C121 C122 -72.4(6) . . . . ?
C201 C202 C203 C204 -3.3(11) . . . . ?
C201 C206 C207 C208 -60.0(6) . . . . ?
C202 C201 C206 C205 -0.2(9) . . . . ?
C202 C201 C206 C207 177.0(6) . . . . ?
C202 C203 C204 C205 2.2(11) . . . . ?
C203 C204 C205 C206 -0.1(10) . . . . ?
C204 C205 C206 C201 -0.9(8) . . . . ?
C204 C205 C206 C207 -178.1(5) . . . . ?
C205 C206 C207 C208 117.2(5) . . . . ?
C206 C201 C202 C203 2.3(11) . . . . ?
C206 C207 C208 N208 -65.2(4) . . . . ?
C206 C207 C208 C209 174.0(3) . . . . ?
C207 C208 C209 O209 109.9(4) . . . . ?
C207 C208 C209 N210 -70.3(4) . . . . ?
C208 C209 N210 C211 -178.1(3) . . . . ?
N208 C208 C209 O209 -14.1(5) . . . . ?
N208 C208 C209 N210 165.8(3) . . . . ?
C209 N210 C211 C212 102.2(4) . . . . ?
O209 C209 N210 C211 1.7(6) . . . . ?
N210 C211 C212 C213 55.6(4) . . . . ?
N210 C211 C212 C215 -41.2(4) . . . . ?
N210 C211 C212 N216 -175.5(3) . . . . ?
C211 C212 C213 O214 -114.2(3) . . . . ?
C211 C212 C215 O214 112.6(3) . . . . ?
C211 C212 N216 C217 55.9(4) . . . . ?
C212 C213 O214 C215 -2.6(3) . . . . ?
C212 N216 C217 C218 -91.6(4) . . . . ?
C212 N216 C217 C220 145.7(3) . . . . ?
C213 C212 C215 O214 -2.5(3) . . . . ?
C213 C212 N216 C217 -173.4(3) . . . . ?
C213 O214 C215 C212 2.6(3) . . . . ?
C215 C212 C213 O214 2.5(3) . . . . ?
C215 C212 N216 C217 -79.7(4) . . . . ?
N216 C212 C213 O214 115.8(3) . . . . ?
N216 C212 C215 O214 -113.2(3) . . . . ?
N216 C217 C218 O218 -27.7(4) . . . . ?
N216 C217 C218 O219 154.7(3) . . . . ?
N216 C217 C220 C221 59.9(4) . . . . ?
N216 C217 C220 C223 -64.5(5) . . . . ?
C217 C220 C221 C222 170.3(5) . . . . ?
C218 C217 C220 C221 -65.2(4) . . . . ?
C218 C217 C220 C223 170.4(4) . . . . ?
C220 C217 C218 O218 96.5(4) . . . . ?
C220 C217 C218 O219 -81.1(4) . . . . ?
C223 C220 C221 C222 -66.4(6) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'

_database_code_depnum_ccdc_archive 'CCDC 996044'
