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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g270
_database_code_depnum_ccdc_archive 'CCDC 1830674'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 I N2 O3'
_chemical_formula_sum            'C22 H29 I N2 O3'
_chemical_formula_weight         496.37

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0399(6)
_cell_length_b                   10.7529(7)
_cell_length_c                   12.1907(8)
_cell_angle_alpha                84.915(4)
_cell_angle_beta                 70.321(4)
_cell_angle_gamma                80.746(4)
_cell_volume                     1100.51(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1058
_cell_measurement_theta_min      3.853
_cell_measurement_theta_max      65.466

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    11.623
_shelx_estimated_absorpt_T_min   0.2035
_shelx_estimated_absorpt_T_max   0.4433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2035
_exptl_absorpt_correction_T_max  0.4433
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8928
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.853
_diffrn_reflns_theta_max         65.466
_diffrn_reflns_theta_full        65.466
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             3571
_reflns_number_gt                3061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2015.5.2'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.7475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3571
_refine_ls_number_parameters     324
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
I1 I 0.46884(5) 0.65340(4) 0.18077(4) 0.03034(16) Uani 1 1 d . . . . .
N1 N 0.4491(6) 0.7026(5) 0.7276(4) 0.0198(11) Uani 1 1 d . . . . .
N2 N 0.0849(6) 0.4816(5) 0.7388(4) 0.0188(11) Uani 1 1 d . . . . .
O1 O 0.7067(5) 0.7342(4) 0.6444(4) 0.0261(10) Uani 1 1 d . . . . .
O2 O 0.1972(5) 0.6606(4) 0.8135(4) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.5975(7) 0.6832(6) 0.6409(5) 0.0194(14) Uani 1 1 d . . . . .
C2 C 0.3232(7) 0.6395(5) 0.7345(5) 0.0180(13) Uani 1 1 d . . . . .
C3 C 0.3457(7) 0.5514(6) 0.6407(5) 0.0177(13) Uani 1 1 d . . . . .
C4 C 0.4900(7) 0.5397(6) 0.5454(5) 0.0171(13) Uani 1 1 d . . . . .
C5 C 0.6152(7) 0.6032(6) 0.5444(5) 0.0181(13) Uani 1 1 d . . . . .
C6 C 0.7538(7) 0.5913(6) 0.4528(5) 0.0185(13) Uani 1 1 d . . . . .
H6 H 0.8384 0.6340 0.4520 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2291(6) 0.4838(6) 0.6396(5) 0.0164(13) Uani 1 1 d . . . . .
C8 C 0.0909(7) 0.4009(6) 0.8279(5) 0.0238(14) Uani 1 1 d . . . . .
H8 H 0.1878 0.3495 0.8253 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0426(8) 0.3925(6) 0.9231(6) 0.0263(15) Uani 1 1 d . . . . .
H9 H -0.0399 0.3339 0.9857 0.032 Uiso 1 1 calc R U . . .
C10 C -0.1808(7) 0.4705(6) 0.9260(6) 0.0257(15) Uani 1 1 d . . . . .
H10 H -0.2740 0.4671 0.9917 0.031 Uiso 1 1 calc R U . . .
C11 C -0.1836(7) 0.5529(7) 0.8342(6) 0.0284(16) Uani 1 1 d . . . . .
H11 H -0.2785 0.6069 0.8360 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0494(8) 0.5570(6) 0.7400(6) 0.0258(15) Uani 1 1 d . . . . .
H12 H -0.0509 0.6130 0.6755 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4236(7) 0.7927(6) 0.8191(5) 0.0235(15) Uani 1 1 d D . . . .
H13A H 0.5274 0.8049 0.8241 0.028 Uiso 1 1 calc R U . A 1
H13B H 0.3608 0.7577 0.8954 0.028 Uiso 1 1 calc R U . A 1
C14 C 0.3362(12) 0.9203(6) 0.7929(6) 0.035(3) Uani 0.760(12) 1 d D . P B 1
H14 H 0.2275 0.9043 0.7994 0.042 Uiso 0.760(12) 1 calc R U P B 1
C15 C 0.3125(15) 1.0150(10) 0.8840(9) 0.048(3) Uani 0.760(12) 1 d D . P B 1
H15A H 0.4178 1.0377 0.8755 0.058 Uiso 0.760(12) 1 calc R U P B 1
H15B H 0.2481 1.0923 0.8655 0.058 Uiso 0.760(12) 1 calc R U P B 1
C16 C 0.2366(13) 0.9785(12) 1.0080(9) 0.040(3) Uani 0.760(12) 1 d D . P B 1
H16A H 0.3048 0.9068 1.0311 0.048 Uiso 0.760(12) 1 calc R U P B 1
H16B H 0.1334 0.9508 1.0181 0.048 Uiso 0.760(12) 1 calc R U P B 1
C17 C 0.2097(19) 1.0906(11) 1.0883(8) 0.065(5) Uani 0.760(12) 1 d D . P B 1
H17A H 0.3118 1.1231 1.0721 0.078 Uiso 0.760(12) 1 calc R U P B 1
H17B H 0.1348 1.1595 1.0687 0.078 Uiso 0.760(12) 1 calc R U P B 1
C18 C 0.1475(16) 1.0573(13) 1.2123(10) 0.057(4) Uani 0.760(12) 1 d D . P B 1
H18A H 0.0484 1.0222 1.2287 0.086 Uiso 0.760(12) 1 calc R U P B 1
H18B H 0.1271 1.1329 1.2575 0.086 Uiso 0.760(12) 1 calc R U P B 1
H18C H 0.2253 0.9945 1.2340 0.086 Uiso 0.760(12) 1 calc R U P B 1
C19 C 0.4069(14) 0.9754(8) 0.6693(7) 0.041(3) Uani 0.760(12) 1 d D . P B 1
H19A H 0.4071 0.9139 0.6134 0.050 Uiso 0.760(12) 1 calc R U P B 1
H19B H 0.5188 0.9842 0.6567 0.050 Uiso 0.760(12) 1 calc R U P B 1
C20 C 0.323(2) 1.1031(10) 0.6401(18) 0.052(5) Uani 0.760(12) 1 d D . P B 1
H20A H 0.2085 1.1012 0.6661 0.077 Uiso 0.760(12) 1 calc R U P B 1
H20B H 0.3619 1.1203 0.5557 0.077 Uiso 0.760(12) 1 calc R U P B 1
H20C H 0.3457 1.1695 0.6798 0.077 Uiso 0.760(12) 1 calc R U P B 1
C14' C 0.433(3) 0.9329(9) 0.7879(16) 0.032(8) Uani 0.240(12) 1 d D U P B 2
H14' H 0.5374 0.9468 0.7289 0.038 Uiso 0.240(12) 1 calc R U P B 2
C15' C 0.397(3) 1.0065(18) 0.896(2) 0.041(9) Uani 0.240(12) 1 d D U P B 2
H15C H 0.4686 0.9662 0.9396 0.049 Uiso 0.240(12) 1 calc R U P B 2
H15D H 0.4242 1.0925 0.8716 0.049 Uiso 0.240(12) 1 calc R U P B 2
C16' C 0.232(3) 1.019(5) 0.979(3) 0.062(19) Uani 0.240(12) 1 d D U P B 2
H16C H 0.1812 0.9468 0.9701 0.074 Uiso 0.240(12) 1 calc R U P B 2
H16D H 0.1710 1.0972 0.9592 0.074 Uiso 0.240(12) 1 calc R U P B 2
C17' C 0.228(7) 1.021(6) 1.107(2) 0.17(4) Uani 0.240(12) 1 d D U P B 2
H17C H 0.1890 0.9431 1.1494 0.207 Uiso 0.240(12) 1 calc R U P B 2
H17D H 0.3371 1.0199 1.1079 0.207 Uiso 0.240(12) 1 calc R U P B 2
C18' C 0.127(9) 1.130(6) 1.169(4) 0.13(3) Uani 0.240(12) 1 d D U P B 2
H18D H 0.1572 1.2071 1.1235 0.200 Uiso 0.240(12) 1 calc R U P B 2
H18E H 0.1407 1.1316 1.2453 0.200 Uiso 0.240(12) 1 calc R U P B 2
H18F H 0.0160 1.1243 1.1798 0.200 Uiso 0.240(12) 1 calc R U P B 2
C19' C 0.299(3) 0.958(2) 0.735(3) 0.027(8) Uani 0.240(12) 1 d D U P B 2
H19C H 0.1950 0.9523 0.7960 0.033 Uiso 0.240(12) 1 calc R U P B 2
H19D H 0.3154 0.8958 0.6751 0.033 Uiso 0.240(12) 1 calc R U P B 2
C20' C 0.305(8) 1.091(3) 0.680(5) 0.039(15) Uani 0.240(12) 1 d D U P B 2
H20D H 0.2506 1.1023 0.6219 0.059 Uiso 0.240(12) 1 calc R U P B 2
H20E H 0.4163 1.1045 0.6418 0.059 Uiso 0.240(12) 1 calc R U P B 2
H20F H 0.2535 1.1531 0.7406 0.059 Uiso 0.240(12) 1 calc R U P B 2
O1S O 0.8909(6) 0.3352(5) 0.5679(5) 0.0408(13) Uani 1 1 d . . . . .
H1S H 0.8112 0.3546 0.6266 0.061 Uiso 1 1 calc R U . . .
C1S C 0.9191(9) 0.2024(7) 0.5579(7) 0.0382(18) Uani 1 1 d . . . . .
H1S1 H 0.9052 0.1617 0.6362 0.046 Uiso 1 1 calc R U . . .
H1S2 H 1.0303 0.1774 0.5084 0.046 Uiso 1 1 calc R U . . .
C2S C 0.8099(9) 0.1560(8) 0.5063(7) 0.045(2) Uani 1 1 d . . . . .
H2S1 H 0.6995 0.1818 0.5542 0.068 Uiso 1 1 calc R U . . .
H2S2 H 0.8311 0.0638 0.5040 0.068 Uiso 1 1 calc R U . . .
H2S3 H 0.8277 0.1921 0.4270 0.068 Uiso 1 1 calc R U . . .


_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
N1 C2 1.392(8) . ?
N1 C1 1.398(7) . ?
N1 C13 1.478(7) . ?
N2 C8 1.339(8) . ?
N2 C12 1.343(8) . ?
N2 C7 1.451(7) . ?
O1 C1 1.219(7) . ?
O2 C2 1.222(7) . ?
C1 C5 1.469(8) . ?
C2 C3 1.490(8) . ?
C3 C7 1.377(8) . ?
C3 C4 1.421(8) . ?
C4 C4 1.403(11) 2_666 ?
C4 C5 1.409(8) . ?
C5 C6 1.366(8) . ?
C6 C7 1.396(8) 2_666 ?
C6 H6 0.9500 . ?
C7 C6 1.396(8) 2_666 ?
C8 C9 1.373(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14' 1.531(7) . ?
C13 C14 1.534(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(12) . ?
C14 C19 1.531(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.481(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.557(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.458(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.531(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14' C15' 1.516(12) . ?
C14' C19' 1.532(7) . ?
C14' H14' 1.0000 . ?
C15' C16' 1.483(15) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.556(14) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.458(15) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C20' 1.532(7) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
O1S C1S 1.418(8) . ?
O1S H1S 0.8400 . ?
C1S C2S 1.501(11) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
C2 N1 C1 123.6(5) . . ?
C2 N1 C13 117.4(5) . . ?
C1 N1 C13 118.9(5) . . ?
C8 N2 C12 121.6(5) . . ?
C8 N2 C7 117.4(5) . . ?
C12 N2 C7 121.0(5) . . ?
O1 C1 N1 120.5(5) . . ?
O1 C1 C5 121.6(5) . . ?
N1 C1 C5 117.9(5) . . ?
O2 C2 N1 119.9(5) . . ?
O2 C2 C3 122.1(5) . . ?
N1 C2 C3 117.9(5) . . ?
C7 C3 C4 118.0(5) . . ?
C7 C3 C2 122.6(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C4 C5 120.0(6) 2_666 . ?
C4 C4 C3 119.8(7) 2_666 . ?
C5 C4 C3 120.2(5) . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 C1 119.5(5) . . ?
C4 C5 C1 120.5(5) . . ?
C5 C6 C7 119.8(6) . 2_666 ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 2_666 . ?
C3 C7 C6 122.4(5) . 2_666 ?
C3 C7 N2 121.1(5) . . ?
C6 C7 N2 116.5(5) 2_666 . ?
N2 C8 C9 120.1(6) . . ?
N2 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.8(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N2 C12 C11 119.8(6) . . ?
N2 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C14' 120.6(8) . . ?
N1 C13 C14 111.1(5) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 111.6(7) . . ?
C15 C14 C13 112.0(7) . . ?
C19 C14 C13 114.9(7) . . ?
C15 C14 H14 105.9 . . ?
C19 C14 H14 105.9 . . ?
C13 C14 H14 105.9 . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15A 107.8 . . ?
C14 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
C14 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 C17 111.2(10) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 113.6(10) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 116.4(11) . . ?
C14 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C14 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15' C14' C13 110.8(10) . . ?
C15' C14' C19' 113(2) . . ?
C13 C14' C19' 97.4(15) . . ?
C15' C14' H14' 111.7 . . ?
C13 C14' H14' 111.7 . . ?
C19' C14' H14' 111.7 . . ?
C16' C15' C14' 117.2(12) . . ?
C16' C15' H15C 108.0 . . ?
C14' C15' H15C 108.0 . . ?
C16' C15' H15D 108.0 . . ?
C14' C15' H15D 108.0 . . ?
H15C C15' H15D 107.2 . . ?
C15' C16' C17' 111.5(13) . . ?
C15' C16' H16C 109.3 . . ?
C17' C16' H16C 109.3 . . ?
C15' C16' H16D 109.3 . . ?
C17' C16' H16D 109.3 . . ?
H16C C16' H16D 108.0 . . ?
C18' C17' C16' 113.6(13) . . ?
C18' C17' H17C 108.8 . . ?
C16' C17' H17C 108.8 . . ?
C18' C17' H17D 108.8 . . ?
C16' C17' H17D 108.8 . . ?
H17C C17' H17D 107.7 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14' C19' C20' 106(3) . . ?
C14' C19' H19C 110.6 . . ?
C20' C19' H19C 110.6 . . ?
C14' C19' H19D 110.6 . . ?
C20' C19' H19D 110.6 . . ?
H19C C19' H19D 108.7 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 112.5(6) . . ?
O1S C1S H1S1 109.1 . . ?
C2S C1S H1S1 109.1 . . ?
O1S C1S H1S2 109.1 . . ?
C2S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.8 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 O1 -174.5(6) . . . . ?
C13 N1 C1 O1 4.1(9) . . . . ?
C2 N1 C1 C5 7.4(9) . . . . ?
C13 N1 C1 C5 -173.9(5) . . . . ?
C1 N1 C2 O2 179.3(6) . . . . ?
C13 N1 C2 O2 0.7(9) . . . . ?
C1 N1 C2 C3 -3.2(9) . . . . ?
C13 N1 C2 C3 178.1(5) . . . . ?
O2 C2 C3 C7 -3.1(9) . . . . ?
N1 C2 C3 C7 179.5(6) . . . . ?
O2 C2 C3 C4 174.2(6) . . . . ?
N1 C2 C3 C4 -3.2(8) . . . . ?
C7 C3 C4 C4 -0.4(10) . . . 2_666 ?
C2 C3 C4 C4 -177.8(7) . . . 2_666 ?
C7 C3 C4 C5 -177.6(6) . . . . ?
C2 C3 C4 C5 5.0(9) . . . . ?
C4 C4 C5 C6 2.5(11) 2_666 . . . ?
C3 C4 C5 C6 179.8(6) . . . . ?
C4 C4 C5 C1 -177.9(7) 2_666 . . . ?
C3 C4 C5 C1 -0.7(9) . . . . ?
O1 C1 C5 C6 -3.9(9) . . . . ?
N1 C1 C5 C6 174.1(6) . . . . ?
O1 C1 C5 C4 176.5(6) . . . . ?
N1 C1 C5 C4 -5.4(9) . . . . ?
C4 C5 C6 C7 0.0(9) . . . 2_666 ?
C1 C5 C6 C7 -179.5(6) . . . 2_666 ?
C4 C3 C7 C6 -2.3(9) . . . 2_666 ?
C2 C3 C7 C6 175.0(6) . . . 2_666 ?
C4 C3 C7 N2 174.1(5) . . . . ?
C2 C3 C7 N2 -8.6(9) . . . . ?
C8 N2 C7 C3 -82.1(7) . . . . ?
C12 N2 C7 C3 98.5(7) . . . . ?
C8 N2 C7 C6 94.5(7) . . . 2_666 ?
C12 N2 C7 C6 -84.9(7) . . . 2_666 ?
C12 N2 C8 C9 0.8(9) . . . . ?
C7 N2 C8 C9 -178.5(6) . . . . ?
N2 C8 C9 C10 -1.6(9) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C8 N2 C12 C11 0.5(9) . . . . ?
C7 N2 C12 C11 179.8(6) . . . . ?
C10 C11 C12 N2 -1.0(10) . . . . ?
C2 N1 C13 C14' -117.6(12) . . . . ?
C1 N1 C13 C14' 63.7(12) . . . . ?
C2 N1 C13 C14 -81.5(7) . . . . ?
C1 N1 C13 C14 99.8(7) . . . . ?
N1 C13 C14 C15 -178.6(7) . . . . ?
N1 C13 C14 C19 -50.0(10) . . . . ?
C19 C14 C15 C16 176.7(11) . . . . ?
C13 C14 C15 C16 -53.0(14) . . . . ?
C14 C15 C16 C17 -175.5(11) . . . . ?
C15 C16 C17 C18 -175.1(13) . . . . ?
C15 C14 C19 C20 -50.9(15) . . . . ?
C13 C14 C19 C20 -179.7(10) . . . . ?
N1 C13 C14' C15' 178.0(13) . . . . ?
N1 C13 C14' C19' 60.1(18) . . . . ?
C13 C14' C15' C16' -69(4) . . . . ?
C19' C14' C15' C16' 39(3) . . . . ?
C14' C15' C16' C17' 147(3) . . . . ?
C15' C16' C17' C18' 126(5) . . . . ?
C15' C14' C19' C20' 72(3) . . . . ?
C13 C14' C19' C20' -171(3) . . . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_I118
_database_code_depnum_ccdc_archive 'CCDC 1830677'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H58 Cl2 N4 O6'
_chemical_formula_weight         809.84

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9255(5)
_cell_length_b                   9.2590(6)
_cell_length_c                   15.1784(9)
_cell_angle_alpha                96.993(2)
_cell_angle_beta                 98.728(2)
_cell_angle_gamma                98.758(2)
_cell_volume                     1076.06(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      5.33
_cell_measurement_theta_max      70.01

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14083
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.887
_diffrn_reflns_theta_max         70.365
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4071
_reflns_number_gt                3907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 

 The C2H5 and C4H9 alkyl chains were disordered into two 
 positions with occupancy ratio of 47:53. Restraints in bond 
 lengths and thermal parameters were applied to the disordered 
 atoms.

;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.2358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4071
_refine_ls_number_parameters     323
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C14 C 0.1033(6) 0.1329(7) 0.8967(3) 0.0385(7) Uani 0.526(3) 1 d D U P A 1
H14 H 0.0515 0.0258 0.8893 0.046 Uiso 0.526(3) 1 calc R U P A 1
C15 C 0.2000(7) 0.1342(6) 0.9911(3) 0.0387(7) Uani 0.526(3) 1 d D U P A 1
H15A H 0.2308 0.0350 0.9941 0.046 Uiso 0.526(3) 1 calc R U P A 1
H15B H 0.1177 0.1474 1.0332 0.046 Uiso 0.526(3) 1 calc R U P A 1
C16 C 0.3665(8) 0.2493(10) 1.0277(4) 0.0417(8) Uani 0.526(3) 1 d D U P A 1
H16A H 0.3372 0.3497 1.0308 0.050 Uiso 0.526(3) 1 calc R U P A 1
H16B H 0.4494 0.2413 0.9854 0.050 Uiso 0.526(3) 1 calc R U P A 1
C17 C 0.4548(9) 0.2276(7) 1.1229(4) 0.0420(8) Uani 0.526(3) 1 d D U P A 1
H17A H 0.3795 0.2547 1.1664 0.050 Uiso 0.526(3) 1 calc R U P A 1
H17B H 0.4587 0.1211 1.1220 0.050 Uiso 0.526(3) 1 calc R U P A 1
C18 C 0.6377(10) 0.3134(8) 1.1589(5) 0.0458(12) Uani 0.526(3) 1 d D U P A 1
H18A H 0.6704 0.3038 1.2225 0.069 Uiso 0.526(3) 1 calc R U P A 1
H18B H 0.6405 0.4180 1.1529 0.069 Uiso 0.526(3) 1 calc R U P A 1
H18C H 0.7194 0.2736 1.1242 0.069 Uiso 0.526(3) 1 calc R U P A 1
C19 C -0.0663(6) 0.1793(6) 0.8705(3) 0.0402(7) Uani 0.526(3) 1 d D U P A 1
H19A H -0.1508 0.0862 0.8510 0.048 Uiso 0.526(3) 1 calc R U P A 1
H19B H -0.0564 0.2249 0.8154 0.048 Uiso 0.526(3) 1 calc R U P A 1
C20 C -0.1547(8) 0.2781(7) 0.9262(4) 0.0442(10) Uani 0.526(3) 1 d D U P A 1
H20A H -0.2805 0.2458 0.9103 0.066 Uiso 0.526(3) 1 calc R U P A 1
H20B H -0.1246 0.3799 0.9147 0.066 Uiso 0.526(3) 1 calc R U P A 1
H20C H -0.1170 0.2734 0.9902 0.066 Uiso 0.526(3) 1 calc R U P A 1
C14X C 0.1466(7) 0.2158(7) 0.8932(3) 0.0384(7) Uani 0.474(3) 1 d D U P A 2
H14X H 0.2293 0.3052 0.8867 0.046 Uiso 0.474(3) 1 calc R U P A 2
C15X C 0.2076(7) 0.2234(8) 0.9895(3) 0.0393(7) Uani 0.474(3) 1 d D U P A 2
H15C H 0.1480 0.2932 1.0226 0.047 Uiso 0.474(3) 1 calc R U P A 2
H15D H 0.1733 0.1248 1.0067 0.047 Uiso 0.474(3) 1 calc R U P A 2
C16X C 0.3913(8) 0.2687(11) 1.0181(4) 0.0409(8) Uani 0.474(3) 1 d D U P A 2
H16C H 0.4243 0.3691 1.0031 0.049 Uiso 0.474(3) 1 calc R U P A 2
H16D H 0.4505 0.2017 0.9826 0.049 Uiso 0.474(3) 1 calc R U P A 2
C17X C 0.4560(10) 0.2710(9) 1.1122(5) 0.0448(9) Uani 0.474(3) 1 d D U P A 2
H17C H 0.3741 0.3119 1.1474 0.054 Uiso 0.474(3) 1 calc R U P A 2
H17D H 0.4549 0.1676 1.1231 0.054 Uiso 0.474(3) 1 calc R U P A 2
C18X C 0.6247(12) 0.3523(9) 1.1467(6) 0.0477(12) Uani 0.474(3) 1 d D U P A 2
H18D H 0.6544 0.3458 1.2110 0.072 Uiso 0.474(3) 1 calc R U P A 2
H18E H 0.7086 0.3112 1.1143 0.072 Uiso 0.474(3) 1 calc R U P A 2
H18F H 0.6275 0.4560 1.1386 0.072 Uiso 0.474(3) 1 calc R U P A 2
C19X C 0.0160(7) 0.2761(7) 0.8832(4) 0.0405(7) Uani 0.474(3) 1 d D U P A 2
H19C H -0.0608 0.2164 0.8293 0.049 Uiso 0.474(3) 1 calc R U P A 2
H19D H 0.0572 0.3723 0.8646 0.049 Uiso 0.474(3) 1 calc R U P A 2
C20X C -0.0978(9) 0.3084(9) 0.9445(5) 0.0451(10) Uani 0.474(3) 1 d D U P A 2
H20D H -0.1883 0.3566 0.9152 0.068 Uiso 0.474(3) 1 calc R U P A 2
H20E H -0.1514 0.2163 0.9623 0.068 Uiso 0.474(3) 1 calc R U P A 2
H20F H -0.0318 0.3743 0.9981 0.068 Uiso 0.474(3) 1 calc R U P A 2
Cl1 Cl 0.27879(7) 0.68328(6) 0.53225(4) 0.02741(19) Uani 1 1 d . . . . .
O1 O 0.2818(2) 0.30823(19) 0.71800(11) 0.0335(4) Uani 1 1 d . . . . .
O2 O -0.0029(3) -0.1371(2) 0.75424(12) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.2471(3) 0.8556(2) 0.36499(15) 0.0447(5) Uani 1 1 d D . . . .
H3O H 0.255(5) 0.809(4) 0.4126(16) 0.054 Uiso 1 1 d D U . . .
N1 N 0.1634(3) 0.3420(2) 0.38540(13) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.1475(3) 0.0814(2) 0.73525(13) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.0164(3) 0.0913(2) 0.39707(15) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.1144(3) 0.2263(2) 0.43804(15) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.1706(3) 0.2591(2) 0.53082(15) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.2370 0.3531 0.5566 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1293(3) 0.1546(2) 0.58500(15) 0.0226(5) Uani 1 1 d . . . . .
C5 C 0.0281(3) 0.0152(2) 0.54695(15) 0.0223(5) Uani 1 1 d . . . . .
C6 C 0.0410(3) 0.4125(3) 0.34696(17) 0.0299(5) Uani 1 1 d . . . . .
H6 H -0.0752 0.3904 0.3567 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0866(4) 0.5166(3) 0.29353(18) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.0014 0.5660 0.2652 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2564(4) 0.5491(3) 0.28116(17) 0.0356(6) Uani 1 1 d . . . . .
H8 H 0.2882 0.6198 0.2435 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3803(3) 0.4783(3) 0.32383(17) 0.0323(5) Uani 1 1 d . . . . .
H9 H 0.4980 0.5014 0.3167 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3313(3) 0.3743(3) 0.37658(16) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.4150 0.3254 0.4066 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1924(3) 0.1898(3) 0.68319(16) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.0390(3) -0.0543(3) 0.70207(16) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.2230(3) 0.1087(3) 0.83227(16) 0.0309(5) Uani 1 1 d D . . . .
H13A H 0.3161 0.1964 0.8429 0.037 Uiso 0.526(3) 1 calc R U P A 1
H13B H 0.2781 0.0233 0.8465 0.037 Uiso 0.526(3) 1 calc R U P A 1
H13C H 0.3485 0.1467 0.8383 0.037 Uiso 0.474(3) 1 calc R U P A 2
H13D H 0.2112 0.0126 0.8552 0.037 Uiso 0.474(3) 1 calc R U P A 2
C21 C 0.4097(4) 0.9496(4) 0.3776(2) 0.0462(7) Uani 1 1 d . . . . .
H21A H 0.5035 0.8941 0.3955 0.055 Uiso 1 1 calc R U . . .
H21B H 0.4157 1.0328 0.4262 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4329(5) 1.0077(4) 0.2917(2) 0.0552(8) Uani 1 1 d . . . . .
H22A H 0.5422 1.0778 0.3014 0.083 Uiso 1 1 calc R U . . .
H22B H 0.3363 1.0579 0.2725 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4353 0.9256 0.2449 0.083 Uiso 1 1 calc R U . . .


_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
C14 C13 1.483(5) . ?
C14 C19 1.485(5) . ?
C14 C15 1.516(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.546(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.557(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.494(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14X C19X 1.247(5) . ?
C14X C15X 1.458(5) . ?
C14X C13 1.528(5) . ?
C14X H14X 1.0000 . ?
C15X C16X 1.436(6) . ?
C15X H15C 0.9900 . ?
C15X H15D 0.9900 . ?
C16X C17X 1.439(6) . ?
C16X H16C 0.9900 . ?
C16X H16D 0.9900 . ?
C17X C18X 1.419(6) . ?
C17X H17C 0.9900 . ?
C17X H17D 0.9900 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X C20X 1.428(6) . ?
C19X H19C 0.9900 . ?
C19X H19D 0.9900 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
O1 C11 1.222(3) . ?
O2 C12 1.215(3) . ?
O3 C21 1.413(4) . ?
O3 H3O 0.883(10) . ?
N1 C10 1.349(3) . ?
N1 C6 1.350(3) . ?
N1 C2 1.453(3) . ?
N2 C11 1.389(3) . ?
N2 C12 1.399(3) . ?
N2 C13 1.479(3) . ?
C1 C2 1.386(3) . ?
C1 C5 1.418(3) 2_556 ?
C1 C12 1.484(3) 2_556 ?
C2 C3 1.392(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 C11 1.478(3) . ?
C5 C5 1.407(4) 2_556 ?
C5 C1 1.418(3) 2_556 ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C1 1.484(3) 2_556 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C21 C22 1.496(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C13 C14 C19 122.8(4) . . ?
C13 C14 C15 108.3(3) . . ?
C19 C14 C15 127.8(4) . . ?
C13 C14 H14 93.6 . . ?
C19 C14 H14 93.6 . . ?
C15 C14 H14 93.6 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15A 107.4 . . ?
C16 C15 H15A 107.4 . . ?
C14 C15 H15B 107.4 . . ?
C16 C15 H15B 107.4 . . ?
H15A C15 H15B 107.0 . . ?
C15 C16 C17 112.4(5) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 127.9(5) . . ?
C14 C19 H19A 105.3 . . ?
C20 C19 H19A 105.3 . . ?
C14 C19 H19B 105.3 . . ?
C20 C19 H19B 105.3 . . ?
H19A C19 H19B 106.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19X C14X C15X 108.3(5) . . ?
C19X C14X C13 134.4(5) . . ?
C15X C14X C13 115.1(4) . . ?
C19X C14X H14X 94.8 . . ?
C15X C14X H14X 94.8 . . ?
C13 C14X H14X 94.8 . . ?
C16X C15X C14X 115.1(5) . . ?
C16X C15X H15C 108.5 . . ?
C14X C15X H15C 108.5 . . ?
C16X C15X H15D 108.5 . . ?
C14X C15X H15D 108.5 . . ?
H15C C15X H15D 107.5 . . ?
C15X C16X C17X 116.2(6) . . ?
C15X C16X H16C 108.2 . . ?
C17X C16X H16C 108.2 . . ?
C15X C16X H16D 108.2 . . ?
C17X C16X H16D 108.2 . . ?
H16C C16X H16D 107.4 . . ?
C18X C17X C16X 116.9(6) . . ?
C18X C17X H17C 108.1 . . ?
C16X C17X H17C 108.1 . . ?
C18X C17X H17D 108.1 . . ?
C16X C17X H17D 108.1 . . ?
H17C C17X H17D 107.3 . . ?
C17X C18X H18D 109.5 . . ?
C17X C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17X C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C14X C19X C20X 130.2(6) . . ?
C14X C19X H19C 104.7 . . ?
C20X C19X H19C 104.7 . . ?
C14X C19X H19D 104.7 . . ?
C20X C19X H19D 104.7 . . ?
H19C C19X H19D 105.7 . . ?
C19X C20X H20D 109.5 . . ?
C19X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C19X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C21 O3 H3O 104(2) . . ?
C10 N1 C6 122.4(2) . . ?
C10 N1 C2 118.12(19) . . ?
C6 N1 C2 119.4(2) . . ?
C11 N2 C12 124.67(19) . . ?
C11 N2 C13 118.03(19) . . ?
C12 N2 C13 117.28(19) . . ?
C2 C1 C5 117.8(2) . 2_556 ?
C2 C1 C12 122.6(2) . 2_556 ?
C5 C1 C12 119.6(2) 2_556 2_556 ?
C1 C2 C3 122.5(2) . . ?
C1 C2 N1 121.1(2) . . ?
C3 C2 N1 116.4(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 C11 119.1(2) . . ?
C5 C4 C11 120.5(2) . . ?
C5 C5 C4 119.0(3) 2_556 . ?
C5 C5 C1 120.7(3) 2_556 2_556 ?
C4 C5 C1 120.3(2) . 2_556 ?
N1 C6 C7 119.1(2) . . ?
N1 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N1 C10 C9 119.5(2) . . ?
N1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O1 C11 N2 120.7(2) . . ?
O1 C11 C4 122.2(2) . . ?
N2 C11 C4 117.2(2) . . ?
O2 C12 N2 119.6(2) . . ?
O2 C12 C1 123.0(2) . 2_556 ?
N2 C12 C1 117.4(2) . 2_556 ?
N2 C13 C14 117.1(2) . . ?
N2 C13 C14X 117.1(3) . . ?
N2 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
N2 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N2 C13 H13C 108.0 . . ?
C14X C13 H13C 108.0 . . ?
N2 C13 H13D 108.0 . . ?
C14X C13 H13D 108.0 . . ?
H13C C13 H13D 107.3 . . ?
O3 C21 C22 109.4(3) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C14 C15 C16 59.1(7) . . . . ?
C19 C14 C15 C16 -108.4(8) . . . . ?
C14 C15 C16 C17 -176.2(6) . . . . ?
C15 C16 C17 C18 168.3(6) . . . . ?
C13 C14 C19 C20 -145.5(6) . . . . ?
C15 C14 C19 C20 20.4(10) . . . . ?
C19X C14X C15X C16X -134.4(8) . . . . ?
C13 C14X C15X C16X 59.8(9) . . . . ?
C14X C15X C16X C17X -177.4(7) . . . . ?
C15X C16X C17X C18X -163.1(8) . . . . ?
C15X C14X C19X C20X -19.0(10) . . . . ?
C13 C14X C19X C20X 142.8(7) . . . . ?
C5 C1 C2 C3 0.6(3) 2_556 . . . ?
C12 C1 C2 C3 -178.0(2) 2_556 . . . ?
C5 C1 C2 N1 -179.18(19) 2_556 . . . ?
C12 C1 C2 N1 2.2(3) 2_556 . . . ?
C10 N1 C2 C1 -109.3(3) . . . . ?
C6 N1 C2 C1 70.3(3) . . . . ?
C10 N1 C2 C3 70.9(3) . . . . ?
C6 N1 C2 C3 -109.4(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
N1 C2 C3 C4 -179.87(19) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C11 178.9(2) . . . . ?
C3 C4 C5 C5 0.6(4) . . . 2_556 ?
C11 C4 C5 C5 -179.3(2) . . . 2_556 ?
C3 C4 C5 C1 -179.0(2) . . . 2_556 ?
C11 C4 C5 C1 1.1(3) . . . 2_556 ?
C10 N1 C6 C7 2.9(3) . . . . ?
C2 N1 C6 C7 -176.8(2) . . . . ?
N1 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C6 N1 C10 C9 -2.6(3) . . . . ?
C2 N1 C10 C9 177.0(2) . . . . ?
C8 C9 C10 N1 0.5(4) . . . . ?
C12 N2 C11 O1 176.7(2) . . . . ?
C13 N2 C11 O1 -5.1(3) . . . . ?
C12 N2 C11 C4 -4.0(3) . . . . ?
C13 N2 C11 C4 174.2(2) . . . . ?
C3 C4 C11 O1 -0.8(3) . . . . ?
C5 C4 C11 O1 179.0(2) . . . . ?
C3 C4 C11 N2 179.9(2) . . . . ?
C5 C4 C11 N2 -0.3(3) . . . . ?
C11 N2 C12 O2 -174.5(2) . . . . ?
C13 N2 C12 O2 7.3(4) . . . . ?
C11 N2 C12 C1 6.9(3) . . . 2_556 ?
C13 N2 C12 C1 -171.3(2) . . . 2_556 ?
C11 N2 C13 C14 110.9(3) . . . . ?
C12 N2 C13 C14 -70.8(4) . . . . ?
C11 N2 C13 C14X 76.1(4) . . . . ?
C12 N2 C13 C14X -105.6(4) . . . . ?
C19 C14 C13 N2 -20.6(6) . . . . ?
C15 C14 C13 N2 171.1(3) . . . . ?
C19X C14X C13 N2 10.8(9) . . . . ?
C15X C14X C13 N2 171.7(4) . . . . ?

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
O3 H3O Cl1 0.883(10) 2.274(11) 3.157(2) 178(3) .

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_H712
_database_code_depnum_ccdc_archive 'CCDC 1830676'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H55 F12 N7 O4 P2'
_chemical_formula_weight         1059.91

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6980(5)
_cell_length_b                   17.0155(8)
_cell_length_c                   23.0412(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.201(2)
_cell_angle_gamma                90
_cell_volume                     4949.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9365
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      66.51

_exptl_crystal_description       Thin_Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39546
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         66.573
_diffrn_reflns_theta_full        66.573
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8710
_reflns_number_gt                7171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1726P)²+7.2102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8710
_refine_ls_number_parameters     777
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2855
_refine_ls_wR_factor_gt          0.2703
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45206(18) 0.44161(18) 0.82208(13) 0.0540(7) Uani 1 1 d . . . . .
O2 O 0.7249(2) 0.26863(17) 0.82891(14) 0.0559(7) Uani 1 1 d . . . . .
O3 O 0.7533(2) 0.71436(16) 0.67928(14) 0.0556(7) Uani 1 1 d . . . . .
O4 O 1.03887(18) 0.55281(16) 0.70550(13) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.5898(2) 0.3563(2) 0.82790(14) 0.0467(7) Uani 1 1 d . . . . .
N2 N 0.8957(2) 0.63230(18) 0.69011(14) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.4560(2) 0.57905(19) 0.76672(15) 0.0452(7) Uani 1 1 d . . . . .
N4 N 1.0324(2) 0.41260(17) 0.75788(14) 0.0399(7) Uani 1 1 d . . . . .
C1 C 0.5416(3) 0.4277(2) 0.81176(17) 0.0464(9) Uani 1 1 d . . . . .
C2 C 0.6057(3) 0.4859(2) 0.78213(16) 0.0421(8) Uani 1 1 d . . . . .
C3 C 0.7118(3) 0.4680(2) 0.77452(16) 0.0407(8) Uani 1 1 d . . . . .
C4 C 0.7562(3) 0.3948(2) 0.79210(17) 0.0430(8) Uani 1 1 d . . . . .
C5 C 0.6907(3) 0.3337(2) 0.81732(18) 0.0470(9) Uani 1 1 d . . . . .
C6 C 0.5659(3) 0.5573(2) 0.76247(17) 0.0433(8) Uani 1 1 d . . . . .
C7 C 0.6267(3) 0.6127(2) 0.73649(17) 0.0445(8) Uani 1 1 d . . . . .
H7 H 0.5970 0.6620 0.7242 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7305(3) 0.5952(2) 0.72877(16) 0.0420(8) Uani 1 1 d . . . . .
C9 C 0.7760(3) 0.5235(2) 0.74816(16) 0.0392(8) Uani 1 1 d . . . . .
C10 C 0.8826(3) 0.5060(2) 0.74134(16) 0.0391(8) Uani 1 1 d . . . . .
C11 C 0.9223(3) 0.4348(2) 0.76124(16) 0.0409(8) Uani 1 1 d . . . . .
C12 C 0.8601(3) 0.3787(2) 0.78539(17) 0.0431(8) Uani 1 1 d . . . . .
H12 H 0.8896 0.3291 0.7972 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7922(3) 0.6533(2) 0.69792(17) 0.0437(8) Uani 1 1 d . . . . .
C14 C 0.9465(3) 0.5644(2) 0.71142(16) 0.0414(8) Uani 1 1 d . . . . .
C15 C 0.4284(3) 0.6090(4) 0.8161(2) 0.0816(18) Uani 1 1 d . . . . .
H15 H 0.4801 0.6158 0.8487 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3241(3) 0.6303(4) 0.8200(3) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.3043 0.6525 0.8551 0.104 Uiso 1 1 calc R U . . .
C17 C 0.2503(3) 0.6195(3) 0.7735(2) 0.0542(10) Uani 1 1 d . . . . .
H17 H 0.1785 0.6336 0.7758 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2809(3) 0.5879(2) 0.72314(19) 0.0502(9) Uani 1 1 d . . . . .
H18 H 0.2302 0.5800 0.6902 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3840(3) 0.5678(2) 0.72059(18) 0.0477(9) Uani 1 1 d . . . . .
H19 H 0.4050 0.5456 0.6858 0.057 Uiso 1 1 calc R U . . .
C20 C 1.0596(3) 0.3763(3) 0.71032(19) 0.0542(10) Uani 1 1 d . . . . .
H20 H 1.0078 0.3658 0.6784 0.065 Uiso 1 1 calc R U . . .
C21 C 1.1633(3) 0.3541(3) 0.7080(2) 0.0560(10) Uani 1 1 d . . . . .
H21 H 1.1836 0.3289 0.6741 0.067 Uiso 1 1 calc R U . . .
C22 C 1.2375(3) 0.3683(2) 0.75482(19) 0.0471(9) Uani 1 1 d . . . . .
H22 H 1.3092 0.3529 0.7536 0.057 Uiso 1 1 calc R U . . .
C23 C 1.2071(3) 0.4051(2) 0.80318(19) 0.0482(9) Uani 1 1 d . . . . .
H23 H 1.2578 0.4154 0.8357 0.058 Uiso 1 1 calc R U . . .
C24 C 1.1036(3) 0.4270(2) 0.80475(18) 0.0447(8) Uani 1 1 d . . . . .
H24 H 1.0820 0.4521 0.8384 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9576(3) 0.6863(2) 0.65605(18) 0.0523(10) Uani 1 1 d D . . . .
H33A H 1.0258 0.6990 0.6790 0.063 Uiso 0.596(5) 1 calc R U P A 1
H33B H 0.9178 0.7359 0.6482 0.063 Uiso 0.596(5) 1 calc R U P A 1
H33C H 1.0324 0.6691 0.6604 0.063 Uiso 0.404(5) 1 calc R U P A 2
H33D H 0.9552 0.7397 0.6729 0.063 Uiso 0.404(5) 1 calc R U P A 2
C25 C 0.5265(3) 0.2970(3) 0.85579(19) 0.0540(10) Uani 1 1 d D . . . .
H25A H 0.5383 0.2448 0.8387 0.065 Uiso 0.596(5) 1 calc R U P A 1
H25B H 0.4504 0.3099 0.8471 0.065 Uiso 0.596(5) 1 calc R U P A 1
H25C H 0.5440 0.2441 0.8418 0.065 Uiso 0.404(5) 1 calc R U P A 2
H25D H 0.4503 0.3066 0.8438 0.065 Uiso 0.404(5) 1 calc R U P A 2
C26 C 0.5541(16) 0.2927(8) 0.9223(4) 0.077(2) Uani 0.596(5) 1 d D U P A 1
H26 H 0.6326 0.2855 0.9291 0.092 Uiso 0.596(5) 1 calc R U P A 1
C27 C 0.5295(14) 0.3664(8) 0.9554(6) 0.082(2) Uani 0.596(5) 1 d D U P A 1
H27A H 0.4547 0.3650 0.9638 0.099 Uiso 0.596(5) 1 calc R U P A 1
H27B H 0.5391 0.4131 0.9309 0.099 Uiso 0.596(5) 1 calc R U P A 1
C28 C 0.6027(13) 0.3731(14) 1.0131(7) 0.093(3) Uani 0.596(5) 1 d D U P A 1
H28A H 0.6071 0.4282 1.0256 0.139 Uiso 0.596(5) 1 calc R U P A 1
H28B H 0.6735 0.3539 1.0073 0.139 Uiso 0.596(5) 1 calc R U P A 1
H28C H 0.5738 0.3414 1.0432 0.139 Uiso 0.596(5) 1 calc R U P A 1
C29 C 0.5053(8) 0.2188(6) 0.9468(5) 0.074(2) Uani 0.596(5) 1 d D U P A 1
H29A H 0.5160 0.2207 0.9899 0.088 Uiso 0.596(5) 1 calc R U P A 1
H29B H 0.4281 0.2187 0.9347 0.088 Uiso 0.596(5) 1 calc R U P A 1
C30 C 0.5519(9) 0.1442(5) 0.9266(5) 0.083(2) Uani 0.596(5) 1 d D U P A 1
H30A H 0.5369 0.1408 0.8836 0.099 Uiso 0.596(5) 1 calc R U P A 1
H30B H 0.6298 0.1462 0.9361 0.099 Uiso 0.596(5) 1 calc R U P A 1
C31 C 0.5113(8) 0.0719(6) 0.9528(5) 0.093(2) Uani 0.596(5) 1 d D U P A 1
H31A H 0.5017 0.0814 0.9943 0.111 Uiso 0.596(5) 1 calc R U P A 1
H31B H 0.5626 0.0284 0.9509 0.111 Uiso 0.596(5) 1 calc R U P A 1
C32 C 0.4046(10) 0.0499(10) 0.9186(7) 0.115(3) Uani 0.596(5) 1 d D U P A 1
H32A H 0.3642 0.0167 0.9430 0.172 Uiso 0.596(5) 1 calc R U P A 1
H32B H 0.4173 0.0211 0.8832 0.172 Uiso 0.596(5) 1 calc R U P A 1
H32C H 0.3643 0.0978 0.9078 0.172 Uiso 0.596(5) 1 calc R U P A 1
C34 C 0.9789(6) 0.6473(5) 0.5966(3) 0.0649(16) Uani 0.596(5) 1 d D U P A 1
H34 H 1.0004 0.5917 0.6056 0.078 Uiso 0.596(5) 1 calc R U P A 1
C35 C 1.0737(7) 0.6871(6) 0.5691(4) 0.083(2) Uani 0.596(5) 1 d D U P A 1
H35A H 1.1385 0.6821 0.5969 0.099 Uiso 0.596(5) 1 calc R U P A 1
H35B H 1.0861 0.6582 0.5331 0.099 Uiso 0.596(5) 1 calc R U P A 1
C36 C 1.0577(10) 0.7667(7) 0.5552(5) 0.100(3) Uani 0.596(5) 1 d D U P A 1
H36A H 1.1031 0.7818 0.5252 0.150 Uiso 0.596(5) 1 calc R U P A 1
H36B H 1.0755 0.7987 0.5902 0.150 Uiso 0.596(5) 1 calc R U P A 1
H36C H 0.9833 0.7752 0.5403 0.150 Uiso 0.596(5) 1 calc R U P A 1
C37 C 0.8749(7) 0.6438(6) 0.5568(4) 0.0735(19) Uani 0.596(5) 1 d D U P A 1
H37A H 0.8223 0.6180 0.5792 0.088 Uiso 0.596(5) 1 calc R U P A 1
H37B H 0.8507 0.6987 0.5499 0.088 Uiso 0.596(5) 1 calc R U P A 1
C38 C 0.8684(11) 0.6053(7) 0.4999(5) 0.075(2) Uani 0.596(5) 1 d D U P A 1
H38A H 0.9387 0.6143 0.4861 0.089 Uiso 0.596(5) 1 calc R U P A 1
H38B H 0.8180 0.6378 0.4743 0.089 Uiso 0.596(5) 1 calc R U P A 1
C39 C 0.8411(8) 0.5227(6) 0.4827(4) 0.084(2) Uani 0.596(5) 1 d D U P A 1
H39A H 0.7842 0.5044 0.5056 0.100 Uiso 0.596(5) 1 calc R U P A 1
H39B H 0.9040 0.4892 0.4935 0.100 Uiso 0.596(5) 1 calc R U P A 1
C40 C 0.8055(14) 0.5111(10) 0.4189(6) 0.087(3) Uani 0.596(5) 1 d D U P A 1
H40A H 0.8143 0.4558 0.4086 0.130 Uiso 0.596(5) 1 calc R U P A 1
H40B H 0.8482 0.5441 0.3957 0.130 Uiso 0.596(5) 1 calc R U P A 1
H40C H 0.7307 0.5258 0.4109 0.130 Uiso 0.596(5) 1 calc R U P A 1
C26X C 0.546(2) 0.2990(12) 0.9225(6) 0.079(2) Uani 0.404(5) 1 d D U P A 2
H26X H 0.6191 0.2770 0.9328 0.095 Uiso 0.404(5) 1 calc R U P A 2
C27X C 0.546(2) 0.3781(11) 0.9520(9) 0.084(3) Uani 0.404(5) 1 d D U P A 2
H27C H 0.4743 0.4013 0.9425 0.101 Uiso 0.404(5) 1 calc R U P A 2
H27D H 0.5965 0.4126 0.9346 0.101 Uiso 0.404(5) 1 calc R U P A 2
C28X C 0.5720(17) 0.3804(19) 1.0183(8) 0.079(3) Uani 0.404(5) 1 d D U P A 2
H28E H 0.5645 0.4342 1.0323 0.118 Uiso 0.404(5) 1 calc R U P A 2
H28F H 0.6451 0.3626 1.0286 0.118 Uiso 0.404(5) 1 calc R U P A 2
H28G H 0.5235 0.3457 1.0366 0.118 Uiso 0.404(5) 1 calc R U P A 2
C29X C 0.4697(14) 0.2392(8) 0.9435(9) 0.083(2) Uani 0.404(5) 1 d D U P A 2
H29C H 0.4760 0.2409 0.9867 0.100 Uiso 0.404(5) 1 calc R U P A 2
H29D H 0.3967 0.2555 0.9291 0.100 Uiso 0.404(5) 1 calc R U P A 2
C30X C 0.4846(12) 0.1561(8) 0.9251(7) 0.080(2) Uani 0.404(5) 1 d D U P A 2
H30C H 0.5585 0.1397 0.9373 0.096 Uiso 0.404(5) 1 calc R U P A 2
H30D H 0.4726 0.1526 0.8820 0.096 Uiso 0.404(5) 1 calc R U P A 2
C31X C 0.4101(13) 0.1013(9) 0.9512(8) 0.102(3) Uani 0.404(5) 1 d D U P A 2
H31C H 0.3360 0.1144 0.9366 0.122 Uiso 0.404(5) 1 calc R U P A 2
H31D H 0.4185 0.1067 0.9943 0.122 Uiso 0.404(5) 1 calc R U P A 2
C32X C 0.4355(18) 0.0162(10) 0.9341(10) 0.117(4) Uani 0.404(5) 1 d D U P A 2
H32E H 0.3793 -0.0190 0.9443 0.175 Uiso 0.404(5) 1 calc R U P A 2
H32F H 0.5033 0.0000 0.9551 0.175 Uiso 0.404(5) 1 calc R U P A 2
H32G H 0.4400 0.0135 0.8919 0.175 Uiso 0.404(5) 1 calc R U P A 2
C34X C 0.9181(9) 0.6907(6) 0.5906(4) 0.060(2) Uani 0.404(5) 1 d D U P A 2
H34X H 0.8459 0.7148 0.5862 0.071 Uiso 0.404(5) 1 calc R U P A 2
C35X C 0.9919(11) 0.7425(7) 0.5590(6) 0.075(2) Uani 0.404(5) 1 d D U P A 2
H35C H 1.0632 0.7183 0.5635 0.090 Uiso 0.404(5) 1 calc R U P A 2
H35D H 0.9665 0.7419 0.5168 0.090 Uiso 0.404(5) 1 calc R U P A 2
C36X C 1.0026(17) 0.8230(9) 0.5773(9) 0.115(4) Uani 0.404(5) 1 d D U P A 2
H36D H 0.9356 0.8507 0.5667 0.173 Uiso 0.404(5) 1 calc R U P A 2
H36E H 1.0589 0.8482 0.5580 0.173 Uiso 0.404(5) 1 calc R U P A 2
H36F H 1.0206 0.8252 0.6197 0.173 Uiso 0.404(5) 1 calc R U P A 2
C37X C 0.9100(11) 0.6087(7) 0.5659(5) 0.062(2) Uani 0.404(5) 1 d D U P A 2
H37C H 0.9787 0.5830 0.5782 0.075 Uiso 0.404(5) 1 calc R U P A 2
H37D H 0.8565 0.5812 0.5866 0.075 Uiso 0.404(5) 1 calc R U P A 2
C38X C 0.8845(15) 0.5899(12) 0.5033(7) 0.070(2) Uani 0.404(5) 1 d D U P A 2
H38C H 0.9233 0.5404 0.4977 0.084 Uiso 0.404(5) 1 calc R U P A 2
H38D H 0.9213 0.6309 0.4826 0.084 Uiso 0.404(5) 1 calc R U P A 2
C39X C 0.7802(10) 0.5795(9) 0.4671(6) 0.081(2) Uani 0.404(5) 1 d D U P A 2
H39C H 0.7542 0.6319 0.4536 0.097 Uiso 0.404(5) 1 calc R U P A 2
H39D H 0.7289 0.5580 0.4924 0.097 Uiso 0.404(5) 1 calc R U P A 2
C40X C 0.781(2) 0.5267(15) 0.4147(9) 0.083(4) Uani 0.404(5) 1 d D U P A 2
H40E H 0.7309 0.5467 0.3828 0.125 Uiso 0.404(5) 1 calc R U P A 2
H40F H 0.7606 0.4734 0.4249 0.125 Uiso 0.404(5) 1 calc R U P A 2
H40G H 0.8525 0.5257 0.4022 0.125 Uiso 0.404(5) 1 calc R U P A 2
P1 P 0.48381(8) 0.32710(8) 0.65661(5) 0.0595(4) Uani 1 1 d . . . . .
F1 F 0.6045(2) 0.3389(2) 0.67699(16) 0.0938(11) Uani 1 1 d . . . . .
F2 F 0.4916(5) 0.3807(3) 0.60186(19) 0.1392(19) Uani 1 1 d . . . . .
F3 F 0.3616(2) 0.3162(3) 0.6373(2) 0.141(2) Uani 1 1 d . . . . .
F4 F 0.4731(4) 0.2743(2) 0.71196(17) 0.1084(13) Uani 1 1 d . . . . .
F5 F 0.5118(2) 0.2542(2) 0.61840(13) 0.0795(9) Uani 1 1 d . . . . .
F6 F 0.4554(2) 0.40138(19) 0.69418(14) 0.0811(9) Uani 1 1 d . . . . .
P2 P 0.00063(8) 0.67100(7) 0.86768(5) 0.0529(3) Uani 1 1 d . . . . .
F7 F 0.1194(2) 0.66928(18) 0.89809(15) 0.0782(9) Uani 1 1 d . . . . .
F8 F 0.0394(2) 0.7123(2) 0.81074(14) 0.0824(9) Uani 1 1 d . . . . .
F9 F -0.1180(2) 0.67216(18) 0.83657(14) 0.0743(8) Uani 1 1 d . . . . .
F10 F -0.0381(2) 0.63044(17) 0.92388(13) 0.0732(8) Uani 1 1 d . . . . .
F11 F 0.0201(3) 0.58748(18) 0.83984(15) 0.0866(10) Uani 1 1 d . . . . .
F12 F -0.0175(2) 0.75511(15) 0.89454(11) 0.0610(6) Uani 1 1 d . . . . .
N1S N 0.6568(3) 0.5618(3) 0.9044(2) 0.0765(12) Uani 1 1 d . . . . .
C1S C 0.6886(3) 0.6181(3) 0.9264(2) 0.0627(12) Uani 1 1 d . . . . .
C2S C 0.7288(4) 0.6890(3) 0.9555(2) 0.0711(13) Uani 1 1 d . . . . .
H2SA H 0.6739 0.7297 0.9515 0.107 Uiso 1 1 calc R U . . .
H2SB H 0.7912 0.7073 0.9379 0.107 Uiso 1 1 calc R U . . .
H2SC H 0.7486 0.6779 0.9970 0.107 Uiso 1 1 calc R U . . .
N2S N 0.1702(7) 0.4503(5) 0.9425(3) 0.134(3) Uani 1 1 d . . . . .
C3S C 0.1545(6) 0.4910(5) 0.9804(3) 0.101(2) Uani 1 1 d . . . . .
C4S C 0.1319(7) 0.5418(5) 1.0291(3) 0.106(2) Uani 1 1 d . . . . .
N3S N 0.8517(4) 0.4368(4) 0.6190(2) 0.0992(18) Uani 1 1 d . . . . .
C5S C 0.8042(4) 0.3887(4) 0.5941(2) 0.0748(15) Uani 1 1 d . . . . .
C6S C 0.7435(5) 0.3279(4) 0.5612(3) 0.0873(17) Uani 1 1 d . . . . .
H6SA H 0.6782 0.3175 0.5790 0.131 Uiso 1 1 calc R U . . .
H6SB H 0.7858 0.2796 0.5615 0.131 Uiso 1 1 calc R U . . .
H6SC H 0.7255 0.3455 0.5208 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.210(4) . ?
O2 C5 1.208(5) . ?
O3 C13 1.209(5) . ?
O4 C14 1.211(4) . ?
N1 C5 1.385(5) . ?
N1 C1 1.393(5) . ?
N1 C25 1.479(5) . ?
N2 C14 1.388(5) . ?
N2 C13 1.392(5) . ?
N2 C33 1.487(5) . ?
N3 C15 1.327(6) . ?
N3 C19 1.339(5) . ?
N3 C6 1.457(4) . ?
N4 C20 1.336(5) . ?
N4 C24 1.354(5) . ?
N4 C11 1.458(4) . ?
C1 C2 1.493(6) . ?
C2 C6 1.374(5) . ?
C2 C3 1.410(5) . ?
C3 C4 1.409(5) . ?
C3 C9 1.426(5) . ?
C4 C12 1.372(5) . ?
C4 C5 1.489(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 C13 1.488(6) . ?
C9 C10 1.411(5) . ?
C10 C11 1.372(5) . ?
C10 C14 1.498(5) . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C33 C34X 1.539(9) . ?
C33 C34 1.572(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C25 C26X 1.531(14) . ?
C25 C26 1.536(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C27 1.517(12) . ?
C26 C29 1.536(11) . ?
C26 H26 1.0000 . ?
C27 C28 1.543(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.495(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.487(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.539(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C37 1.526(9) . ?
C34 C35 1.574(10) . ?
C34 H34 1.0000 . ?
C35 C36 1.401(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.461(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.491(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.504(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C26X C27X 1.508(13) . ?
C26X C29X 1.524(14) . ?
C26X H26X 1.0000 . ?
C27X C28X 1.528(14) . ?
C27X H27C 0.9900 . ?
C27X H27D 0.9900 . ?
C28X H28E 0.9800 . ?
C28X H28F 0.9800 . ?
C28X H28G 0.9800 . ?
C29X C30X 1.494(13) . ?
C29X H29C 0.9900 . ?
C29X H29D 0.9900 . ?
C30X C31X 1.499(13) . ?
C30X H30C 0.9900 . ?
C30X H30D 0.9900 . ?
C31X C32X 1.545(14) . ?
C31X H31C 0.9900 . ?
C31X H31D 0.9900 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C32X H32G 0.9800 . ?
C34X C37X 1.506(11) . ?
C34X C35X 1.527(11) . ?
C34X H34X 1.0000 . ?
C35X C36X 1.436(13) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
C36X H36D 0.9800 . ?
C36X H36E 0.9800 . ?
C36X H36F 0.9800 . ?
C37X C38X 1.479(12) . ?
C37X H37C 0.9900 . ?
C37X H37D 0.9900 . ?
C38X C39X 1.496(13) . ?
C38X H38C 0.9900 . ?
C38X H38D 0.9900 . ?
C39X C40X 1.507(13) . ?
C39X H39C 0.9900 . ?
C39X H39D 0.9900 . ?
C40X H40E 0.9800 . ?
C40X H40F 0.9800 . ?
C40X H40G 0.9800 . ?
P1 F1 1.567(3) . ?
P1 F2 1.569(4) . ?
P1 F4 1.578(4) . ?
P1 F3 1.578(3) . ?
P1 F5 1.583(3) . ?
P1 F6 1.595(3) . ?
P2 F12 1.586(3) . ?
P2 F11 1.590(3) . ?
P2 F10 1.592(3) . ?
P2 F7 1.593(3) . ?
P2 F9 1.597(3) . ?
P2 F8 1.611(3) . ?
N1S C1S 1.138(7) . ?
C1S C2S 1.446(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.147(10) . ?
C3S C4S 1.469(11) . ?
N3S C5S 1.134(8) . ?
C5S C6S 1.455(9) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 125.7(3) . . ?
C5 N1 C25 116.4(3) . . ?
C1 N1 C25 117.8(3) . . ?
C14 N2 C13 125.3(3) . . ?
C14 N2 C33 116.7(3) . . ?
C13 N2 C33 118.0(3) . . ?
C15 N3 C19 120.9(3) . . ?
C15 N3 C6 119.9(3) . . ?
C19 N3 C6 119.2(3) . . ?
C20 N4 C24 121.9(3) . . ?
C20 N4 C11 119.8(3) . . ?
C24 N4 C11 118.2(3) . . ?
O1 C1 N1 120.9(4) . . ?
O1 C1 C2 122.1(4) . . ?
N1 C1 C2 117.0(3) . . ?
C6 C2 C3 118.2(3) . . ?
C6 C2 C1 122.5(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 C9 120.5(3) . . ?
C4 C3 C9 118.6(3) . . ?
C12 C4 C3 120.3(4) . . ?
C12 C4 C5 119.2(3) . . ?
C3 C4 C5 120.4(3) . . ?
O2 C5 N1 122.2(4) . . ?
O2 C5 C4 121.6(3) . . ?
N1 C5 C4 116.2(3) . . ?
C2 C6 C7 122.6(3) . . ?
C2 C6 N3 121.6(3) . . ?
C7 C6 N3 115.8(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 C13 118.5(3) . . ?
C9 C8 C13 120.6(3) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 C3 118.5(3) . . ?
C10 C9 C3 120.5(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C14 122.8(3) . . ?
C9 C10 C14 119.0(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 N4 122.0(3) . . ?
C12 C11 N4 115.6(3) . . ?
C4 C12 C11 120.1(3) . . ?
C4 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O3 C13 N2 121.9(4) . . ?
O3 C13 C8 121.6(3) . . ?
N2 C13 C8 116.4(3) . . ?
O4 C14 N2 121.0(3) . . ?
O4 C14 C10 121.6(3) . . ?
N2 C14 C10 117.4(3) . . ?
N3 C15 C16 120.0(4) . . ?
N3 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N3 C19 C18 120.5(4) . . ?
N3 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C21 119.5(4) . . ?
N4 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N4 C24 C23 119.3(4) . . ?
N4 C24 H24 120.3 . . ?
C23 C24 H24 120.4 . . ?
N2 C33 C34X 114.4(5) . . ?
N2 C33 C34 110.4(4) . . ?
N2 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N2 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N2 C33 H33C 108.7 . . ?
C34X C33 H33C 108.7 . . ?
N2 C33 H33D 108.7 . . ?
C34X C33 H33D 108.7 . . ?
H33C C33 H33D 107.6 . . ?
N1 C25 C26X 112.5(8) . . ?
N1 C25 C26 113.0(6) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1 C25 H25C 109.1 . . ?
C26X C25 H25C 109.1 . . ?
N1 C25 H25D 109.1 . . ?
C26X C25 H25D 109.1 . . ?
H25C C25 H25D 107.8 . . ?
C27 C26 C29 112.3(10) . . ?
C27 C26 C25 115.1(11) . . ?
C29 C26 C25 110.4(9) . . ?
C27 C26 H26 106.1 . . ?
C29 C26 H26 106.1 . . ?
C25 C26 H26 106.1 . . ?
C26 C27 C28 110.9(12) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C26 113.1(9) . . ?
C30 C29 H29A 109.0 . . ?
C26 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C26 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 114.1(9) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 108.6(9) . . ?
C30 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C34 C33 108.7(6) . . ?
C37 C34 C35 115.1(7) . . ?
C33 C34 C35 112.4(6) . . ?
C37 C34 H34 106.7 . . ?
C33 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C36 C35 C34 114.2(9) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 121.2(9) . . ?
C38 C37 H37A 107.0 . . ?
C34 C37 H37A 107.0 . . ?
C38 C37 H37B 107.0 . . ?
C34 C37 H37B 107.0 . . ?
H37A C37 H37B 106.8 . . ?
C37 C38 C39 130.5(12) . . ?
C37 C38 H38A 104.6 . . ?
C39 C38 H38A 104.6 . . ?
C37 C38 H38B 104.6 . . ?
C39 C38 H38B 104.6 . . ?
H38A C38 H38B 105.7 . . ?
C38 C39 C40 114.8(10) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27X C26X C29X 114.6(16) . . ?
C27X C26X C25 117.7(15) . . ?
C29X C26X C25 105.1(14) . . ?
C27X C26X H26X 106.2 . . ?
C29X C26X H26X 106.2 . . ?
C25 C26X H26X 106.2 . . ?
C26X C27X C28X 117.5(16) . . ?
C26X C27X H27C 107.9 . . ?
C28X C27X H27C 107.9 . . ?
C26X C27X H27D 107.9 . . ?
C28X C27X H27D 107.9 . . ?
H27C C27X H27D 107.2 . . ?
C27X C28X H28E 109.5 . . ?
C27X C28X H28F 109.5 . . ?
H28E C28X H28F 109.5 . . ?
C27X C28X H28G 109.5 . . ?
H28E C28X H28G 109.5 . . ?
H28F C28X H28G 109.5 . . ?
C30X C29X C26X 115.9(14) . . ?
C30X C29X H29C 108.3 . . ?
C26X C29X H29C 108.3 . . ?
C30X C29X H29D 108.3 . . ?
C26X C29X H29D 108.3 . . ?
H29C C29X H29D 107.4 . . ?
C29X C30X C31X 111.7(13) . . ?
C29X C30X H30C 109.3 . . ?
C31X C30X H30C 109.3 . . ?
C29X C30X H30D 109.3 . . ?
C31X C30X H30D 109.3 . . ?
H30C C30X H30D 107.9 . . ?
C30X C31X C32X 108.8(14) . . ?
C30X C31X H31C 109.9 . . ?
C32X C31X H31C 109.9 . . ?
C30X C31X H31D 109.9 . . ?
C32X C31X H31D 109.9 . . ?
H31C C31X H31D 108.3 . . ?
C31X C32X H32E 109.5 . . ?
C31X C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C31X C32X H32G 109.5 . . ?
H32E C32X H32G 109.5 . . ?
H32F C32X H32G 109.5 . . ?
C37X C34X C35X 112.0(9) . . ?
C37X C34X C33 109.1(8) . . ?
C35X C34X C33 110.1(8) . . ?
C37X C34X H34X 108.5 . . ?
C35X C34X H34X 108.5 . . ?
C33 C34X H34X 108.5 . . ?
C36X C35X C34X 117.0(13) . . ?
C36X C35X H35C 108.0 . . ?
C34X C35X H35C 108.0 . . ?
C36X C35X H35D 108.1 . . ?
C34X C35X H35D 108.0 . . ?
H35C C35X H35D 107.3 . . ?
C35X C36X H36D 109.5 . . ?
C35X C36X H36E 109.4 . . ?
H36D C36X H36E 109.5 . . ?
C35X C36X H36F 109.5 . . ?
H36D C36X H36F 109.5 . . ?
H36E C36X H36F 109.5 . . ?
C38X C37X C34X 124.7(12) . . ?
C38X C37X H37C 106.2 . . ?
C34X C37X H37C 106.2 . . ?
C38X C37X H37D 106.2 . . ?
C34X C37X H37D 106.2 . . ?
H37C C37X H37D 106.4 . . ?
C37X C38X C39X 130.9(16) . . ?
C37X C38X H38C 104.5 . . ?
C39X C38X H38C 104.5 . . ?
C37X C38X H38D 104.5 . . ?
C39X C38X H38D 104.5 . . ?
H38C C38X H38D 105.7 . . ?
C38X C39X C40X 115.7(13) . . ?
C38X C39X H39C 108.4 . . ?
C40X C39X H39C 108.4 . . ?
C38X C39X H39D 108.4 . . ?
C40X C39X H39D 108.4 . . ?
H39C C39X H39D 107.4 . . ?
C39X C40X H40E 109.5 . . ?
C39X C40X H40F 109.5 . . ?
H40E C40X H40F 109.5 . . ?
C39X C40X H40G 109.5 . . ?
H40E C40X H40G 109.5 . . ?
H40F C40X H40G 109.5 . . ?
F1 P1 F2 91.2(3) . . ?
F1 P1 F4 89.9(2) . . ?
F2 P1 F4 178.5(2) . . ?
F1 P1 F3 178.7(2) . . ?
F2 P1 F3 89.3(3) . . ?
F4 P1 F3 89.6(3) . . ?
F1 P1 F5 89.79(17) . . ?
F2 P1 F5 88.3(2) . . ?
F4 P1 F5 92.72(19) . . ?
F3 P1 F5 91.37(18) . . ?
F1 P1 F6 90.38(18) . . ?
F2 P1 F6 90.8(2) . . ?
F4 P1 F6 88.20(19) . . ?
F3 P1 F6 88.47(17) . . ?
F5 P1 F6 179.1(2) . . ?
F12 P2 F11 178.9(2) . . ?
F12 P2 F10 90.19(15) . . ?
F11 P2 F10 90.91(19) . . ?
F12 P2 F7 90.87(15) . . ?
F11 P2 F7 88.84(16) . . ?
F10 P2 F7 89.75(17) . . ?
F12 P2 F9 89.69(15) . . ?
F11 P2 F9 90.59(16) . . ?
F10 P2 F9 90.62(17) . . ?
F7 P2 F9 179.33(18) . . ?
F12 P2 F8 89.68(16) . . ?
F11 P2 F8 89.22(19) . . ?
F10 P2 F8 179.75(18) . . ?
F7 P2 F8 90.47(18) . . ?
F9 P2 F8 89.16(18) . . ?
N1S C1S C2S 178.8(6) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 178.5(10) . . ?
N3S C5S C6S 178.8(7) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 178.7(4) . . . . ?
C25 N1 C1 O1 2.4(5) . . . . ?
C5 N1 C1 C2 -2.0(5) . . . . ?
C25 N1 C1 C2 -178.3(3) . . . . ?
O1 C1 C2 C6 -2.9(6) . . . . ?
N1 C1 C2 C6 177.9(3) . . . . ?
O1 C1 C2 C3 176.2(4) . . . . ?
N1 C1 C2 C3 -3.1(5) . . . . ?
C6 C2 C3 C4 -178.0(3) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C6 C2 C3 C9 1.2(5) . . . . ?
C1 C2 C3 C9 -177.9(3) . . . . ?
C2 C3 C4 C12 -178.9(3) . . . . ?
C9 C3 C4 C12 1.9(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C9 C3 C4 C5 -177.2(3) . . . . ?
C1 N1 C5 O2 -174.7(4) . . . . ?
C25 N1 C5 O2 1.6(6) . . . . ?
C1 N1 C5 C4 6.8(6) . . . . ?
C25 N1 C5 C4 -176.9(3) . . . . ?
C12 C4 C5 O2 -4.3(6) . . . . ?
C3 C4 C5 O2 174.8(4) . . . . ?
C12 C4 C5 N1 174.2(3) . . . . ?
C3 C4 C5 N1 -6.7(5) . . . . ?
C3 C2 C6 C7 -1.2(5) . . . . ?
C1 C2 C6 C7 177.9(3) . . . . ?
C3 C2 C6 N3 177.7(3) . . . . ?
C1 C2 C6 N3 -3.2(5) . . . . ?
C15 N3 C6 C2 83.6(5) . . . . ?
C19 N3 C6 C2 -95.8(5) . . . . ?
C15 N3 C6 C7 -97.4(5) . . . . ?
C19 N3 C6 C7 83.2(4) . . . . ?
C2 C6 C7 C8 1.5(6) . . . . ?
N3 C6 C7 C8 -177.5(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C6 C7 C8 C13 176.6(3) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C13 C8 C9 C10 2.9(5) . . . . ?
C7 C8 C9 C3 1.8(5) . . . . ?
C13 C8 C9 C3 -176.5(3) . . . . ?
C2 C3 C9 C8 -1.5(5) . . . . ?
C4 C3 C9 C8 177.7(3) . . . . ?
C2 C3 C9 C10 179.1(3) . . . . ?
C4 C3 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C3 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 C14 -1.6(5) . . . . ?
C3 C9 C10 C14 177.7(3) . . . . ?
C9 C10 C11 C12 2.8(5) . . . . ?
C14 C10 C11 C12 -175.5(3) . . . . ?
C9 C10 C11 N4 -177.9(3) . . . . ?
C14 C10 C11 N4 3.9(5) . . . . ?
C20 N4 C11 C10 -89.2(5) . . . . ?
C24 N4 C11 C10 93.5(4) . . . . ?
C20 N4 C11 C12 90.2(5) . . . . ?
C24 N4 C11 C12 -87.1(4) . . . . ?
C3 C4 C12 C11 0.1(6) . . . . ?
C5 C4 C12 C11 179.2(3) . . . . ?
C10 C11 C12 C4 -2.6(6) . . . . ?
N4 C11 C12 C4 178.0(3) . . . . ?
C14 N2 C13 O3 178.3(3) . . . . ?
C33 N2 C13 O3 -2.0(5) . . . . ?
C14 N2 C13 C8 -3.7(5) . . . . ?
C33 N2 C13 C8 176.0(3) . . . . ?
C7 C8 C13 O3 -0.7(5) . . . . ?
C9 C8 C13 O3 177.7(4) . . . . ?
C7 C8 C13 N2 -178.7(3) . . . . ?
C9 C8 C13 N2 -0.3(5) . . . . ?
C13 N2 C14 O4 -175.7(3) . . . . ?
C33 N2 C14 O4 4.6(5) . . . . ?
C13 N2 C14 C10 4.9(5) . . . . ?
C33 N2 C14 C10 -174.8(3) . . . . ?
C11 C10 C14 O4 -3.2(5) . . . . ?
C9 C10 C14 O4 178.5(3) . . . . ?
C11 C10 C14 N2 176.2(3) . . . . ?
C9 C10 C14 N2 -2.1(5) . . . . ?
C19 N3 C15 C16 -1.2(9) . . . . ?
C6 N3 C15 C16 179.5(5) . . . . ?
N3 C15 C16 C17 0.9(10) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C15 N3 C19 C18 0.9(7) . . . . ?
C6 N3 C19 C18 -179.7(4) . . . . ?
C17 C18 C19 N3 -0.4(7) . . . . ?
C24 N4 C20 C21 -1.4(6) . . . . ?
C11 N4 C20 C21 -178.6(4) . . . . ?
N4 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C20 N4 C24 C23 1.2(6) . . . . ?
C11 N4 C24 C23 178.5(3) . . . . ?
C22 C23 C24 N4 -0.6(6) . . . . ?
C14 N2 C33 C34X 111.0(6) . . . . ?
C13 N2 C33 C34X -68.8(6) . . . . ?
C14 N2 C33 C34 67.7(5) . . . . ?
C13 N2 C33 C34 -112.1(5) . . . . ?
C5 N1 C25 C26X 87.0(14) . . . . ?
C1 N1 C25 C26X -96.4(13) . . . . ?
C5 N1 C25 C26 81.1(9) . . . . ?
C1 N1 C25 C26 -102.2(9) . . . . ?
N1 C25 C26 C27 64.5(14) . . . . ?
N1 C25 C26 C29 -167.2(9) . . . . ?
C29 C26 C27 C28 79.1(18) . . . . ?
C25 C26 C27 C28 -153.5(14) . . . . ?
C27 C26 C29 C30 -164.1(12) . . . . ?
C25 C26 C29 C30 66.0(16) . . . . ?
C26 C29 C30 C31 176.1(10) . . . . ?
C29 C30 C31 C32 82.0(13) . . . . ?
N2 C33 C34 C37 70.9(7) . . . . ?
N2 C33 C34 C35 -160.5(6) . . . . ?
C37 C34 C35 C36 63.4(11) . . . . ?
C33 C34 C35 C36 -61.7(10) . . . . ?
C33 C34 C37 C38 -175.6(9) . . . . ?
C35 C34 C37 C38 57.4(13) . . . . ?
C34 C37 C38 C39 91.8(16) . . . . ?
C37 C38 C39 C40 159.4(13) . . . . ?
N1 C25 C26X C27X 47(2) . . . . ?
N1 C25 C26X C29X 176.0(12) . . . . ?
C29X C26X C27X C28X 59(3) . . . . ?
C25 C26X C27X C28X -176(2) . . . . ?
C27X C26X C29X C30X -167.2(18) . . . . ?
C25 C26X C29X C30X 62(2) . . . . ?
C26X C29X C30X C31X 176.2(17) . . . . ?
C29X C30X C31X C32X -175.9(16) . . . . ?
N2 C33 C34X C37X -52.3(10) . . . . ?
N2 C33 C34X C35X -175.6(8) . . . . ?
C37X C34X C35X C36X 177.6(14) . . . . ?
C33 C34X C35X C36X -60.8(16) . . . . ?
C35X C34X C37X C38X -51.8(17) . . . . ?
C33 C34X C37X C38X -173.9(13) . . . . ?
C34X C37X C38X C39X -87(2) . . . . ?
C37X C38X C39X C40X -153(2) . . . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_G113
_database_code_depnum_ccdc_archive 'CCDC 1830675'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H58 Br2 N4 O6'
_chemical_formula_weight         898.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3030(10)
_cell_length_b                   28.106(4)
_cell_length_c                   9.5912(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.697(2)
_cell_angle_gamma                90
_cell_volume                     2165.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35480
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4982
_reflns_number_gt                4526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.9589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4982
_refine_ls_number_parameters     323
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C14 C 0.5186(4) 0.29365(11) 0.3711(4) 0.0240(5) Uani 0.627(3) 1 d . U P A 1
H14 H 0.4919 0.3024 0.2666 0.029 Uiso 0.627(3) 1 calc R U P A 1
C15 C 0.7047(4) 0.30220(12) 0.4358(4) 0.0269(5) Uani 0.627(3) 1 d . U P A 1
H15A H 0.7286 0.3365 0.4275 0.032 Uiso 0.627(3) 1 calc R U P A 1
H15B H 0.7320 0.2942 0.5397 0.032 Uiso 0.627(3) 1 calc R U P A 1
C16 C 0.8168(5) 0.27351(14) 0.3644(5) 0.0310(7) Uani 0.627(3) 1 d . U P A 1
H16A H 0.8066 0.2396 0.3846 0.046 Uiso 0.627(3) 1 calc R U P A 1
H16B H 0.9326 0.2836 0.4026 0.046 Uiso 0.627(3) 1 calc R U P A 1
H16C H 0.7835 0.2788 0.2601 0.046 Uiso 0.627(3) 1 calc R U P A 1
C17 C 0.4691(5) 0.24116(12) 0.3829(5) 0.0264(5) Uani 0.627(3) 1 d . U P A 1
H17A H 0.5376 0.2211 0.3355 0.032 Uiso 0.627(3) 1 calc R U P A 1
H17B H 0.4969 0.2323 0.4862 0.032 Uiso 0.627(3) 1 calc R U P A 1
C18 C 0.2876(7) 0.2297(3) 0.3175(8) 0.0300(6) Uani 0.627(3) 1 d . U P A 1
H18A H 0.2582 0.2392 0.2148 0.036 Uiso 0.627(3) 1 calc R U P A 1
H18B H 0.2185 0.2488 0.3670 0.036 Uiso 0.627(3) 1 calc R U P A 1
C19 C 0.2448(8) 0.1768(3) 0.3276(8) 0.0329(7) Uani 0.627(3) 1 d . U P A 1
H19A H 0.3215 0.1573 0.2871 0.040 Uiso 0.627(3) 1 calc R U P A 1
H19B H 0.2620 0.1679 0.4302 0.040 Uiso 0.627(3) 1 calc R U P A 1
C20 C 0.0695(7) 0.1656(3) 0.2488(9) 0.0383(10) Uani 0.627(3) 1 d . U P A 1
H20A H -0.0070 0.1807 0.2982 0.057 Uiso 0.627(3) 1 calc R U P A 1
H20B H 0.0528 0.1311 0.2464 0.057 Uiso 0.627(3) 1 calc R U P A 1
H20C H 0.0477 0.1778 0.1500 0.057 Uiso 0.627(3) 1 calc R U P A 1
C14A C 0.5349(8) 0.29052(19) 0.4484(8) 0.0248(6) Uani 0.373(3) 1 d . U P A 2
H14A H 0.6231 0.2954 0.5399 0.030 Uiso 0.373(3) 1 calc R U P A 2
C15A C 0.6139(7) 0.29931(19) 0.3243(6) 0.0250(6) Uani 0.373(3) 1 d . U P A 2
H15C H 0.6552 0.3325 0.3304 0.030 Uiso 0.373(3) 1 calc R U P A 2
H15D H 0.5270 0.2961 0.2326 0.030 Uiso 0.373(3) 1 calc R U P A 2
C16A C 0.7579(9) 0.2658(2) 0.3203(8) 0.0294(9) Uani 0.373(3) 1 d . U P A 2
H16D H 0.8389 0.2659 0.4145 0.044 Uiso 0.373(3) 1 calc R U P A 2
H16E H 0.8122 0.2766 0.2463 0.044 Uiso 0.373(3) 1 calc R U P A 2
H16F H 0.7150 0.2335 0.2975 0.044 Uiso 0.373(3) 1 calc R U P A 2
C17A C 0.4658(8) 0.2405(2) 0.4528(8) 0.0273(6) Uani 0.373(3) 1 d . U P A 2
H17C H 0.5555 0.2177 0.4498 0.033 Uiso 0.373(3) 1 calc R U P A 2
H17D H 0.4391 0.2364 0.5470 0.033 Uiso 0.373(3) 1 calc R U P A 2
C18A C 0.3164(13) 0.2271(4) 0.3383(13) 0.0298(7) Uani 0.373(3) 1 d . U P A 2
H18C H 0.3376 0.2329 0.2427 0.036 Uiso 0.373(3) 1 calc R U P A 2
H18D H 0.2212 0.2472 0.3463 0.036 Uiso 0.373(3) 1 calc R U P A 2
C19A C 0.2729(15) 0.1754(5) 0.3502(14) 0.0322(8) Uani 0.373(3) 1 d . U P A 2
H19C H 0.3575 0.1557 0.3206 0.039 Uiso 0.373(3) 1 calc R U P A 2
H19D H 0.2808 0.1682 0.4528 0.039 Uiso 0.373(3) 1 calc R U P A 2
C20A C 0.1063(14) 0.1605(5) 0.2642(16) 0.0376(11) Uani 0.373(3) 1 d . U P A 2
H20D H 0.0213 0.1812 0.2870 0.056 Uiso 0.373(3) 1 calc R U P A 2
H20E H 0.0857 0.1275 0.2871 0.056 Uiso 0.373(3) 1 calc R U P A 2
H20F H 0.1016 0.1632 0.1613 0.056 Uiso 0.373(3) 1 calc R U P A 2
Br1 Br 0.78463(2) 0.51777(2) 0.17293(2) 0.01817(7) Uani 1 1 d . . . . .
N1 N 0.44766(19) 0.37580(5) 0.45815(16) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.69635(18) 0.43671(5) 0.86948(16) 0.0132(3) Uani 1 1 d . . . . .
O1 O 0.32606(17) 0.38604(4) 0.22029(14) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.5968(2) 0.36450(5) 0.68843(15) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.3928(2) 0.40379(6) 0.33637(19) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.4140(2) 0.45590(6) 0.35572(18) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.4916(2) 0.47513(6) 0.49212(19) 0.0120(3) Uani 1 1 d . . . . .
C4 C 0.5537(2) 0.44477(6) 0.61182(18) 0.0126(3) Uani 1 1 d . . . . .
C5 C 0.5378(2) 0.39234(6) 0.59234(19) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.6282(2) 0.46561(6) 0.74286(18) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.6445(2) 0.51483(6) 0.76085(19) 0.0136(3) Uani 1 1 d . . . . .
H7 H 0.6955 0.5279 0.8527 0.016 Uiso 1 1 calc R U . . .
C8 C 0.8629(2) 0.43066(7) 0.9119(2) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.9332 0.4463 0.8622 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9304(2) 0.40170(7) 1.0278(2) 0.0216(4) Uani 1 1 d . . . . .
H9 H 1.0473 0.3969 1.0580 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8264(3) 0.37981(7) 1.0995(2) 0.0216(4) Uani 1 1 d . . . . .
H10 H 0.8712 0.3593 1.1786 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6560(3) 0.38775(7) 1.0561(2) 0.0205(4) Uani 1 1 d . . . . .
H11 H 0.5840 0.3731 1.1062 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5923(2) 0.41679(6) 0.94052(19) 0.0168(3) Uani 1 1 d . . . . .
H12 H 0.4760 0.4229 0.9107 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4043(2) 0.32472(6) 0.4461(2) 0.0196(4) Uani 1 1 d . . . . .
H13A H 0.2869 0.3214 0.3903 0.023 Uiso 1 1 calc R U . A 1
H13B H 0.4129 0.3119 0.5439 0.023 Uiso 1 1 calc R U . A 1
C1S C 1.0604(3) 0.42189(9) 0.4578(2) 0.0314(5) Uani 1 1 d . . . . .
H1S1 H 1.0625 0.3883 0.4314 0.047 Uiso 1 1 calc R U . . .
H1S2 H 1.1529 0.4285 0.5419 0.047 Uiso 1 1 calc R U . . .
H1S3 H 1.0715 0.4417 0.3768 0.047 Uiso 1 1 calc R U . . .
C2S C 0.8981(2) 0.43295(8) 0.4936(2) 0.0245(4) Uani 1 1 d . . . . .
H2S1 H 0.8876 0.4130 0.5758 0.029 Uiso 1 1 calc R U . . .
H2S2 H 0.8978 0.4667 0.5230 0.029 Uiso 1 1 calc R U . . .
O1S O 0.75979(17) 0.42450(5) 0.37435(15) 0.0219(3) Uani 1 1 d . . . . .
H1S H 0.7536 0.4463 0.3133 0.033 Uiso 1 1 calc R U . . .


_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
C14 C15 1.531(5) . ?
C14 C17 1.543(5) . ?
C14 C13 1.590(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.493(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14A C13 1.445(6) . ?
C14A C15A 1.518(9) . ?
C14A C17A 1.522(8) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.530(9) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.482(11) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.509(15) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.480(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
N1 C1 1.386(2) . ?
N1 C5 1.394(2) . ?
N1 C13 1.477(2) . ?
N2 C8 1.349(2) . ?
N2 C12 1.350(2) . ?
N2 C6 1.451(2) . ?
O1 C1 1.218(2) . ?
O2 C5 1.213(2) . ?
C1 C2 1.481(2) . ?
C2 C7 1.374(2) 3_666 ?
C2 C3 1.411(2) . ?
C3 C3 1.409(3) 3_666 ?
C3 C4 1.418(2) . ?
C4 C6 1.382(2) . ?
C4 C5 1.487(2) . ?
C6 C7 1.396(2) . ?
C7 C2 1.374(2) 3_666 ?
C7 H7 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C1S C2S 1.505(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.420(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S H1S 0.8400 . ?

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
C15 C14 C17 112.4(3) . . ?
C15 C14 C13 112.8(3) . . ?
C17 C14 C13 106.9(3) . . ?
C15 C14 H14 108.2 . . ?
C17 C14 H14 108.2 . . ?
C13 C14 H14 108.2 . . ?
C16 C15 C14 113.9(3) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C14 115.4(4) . . ?
C18 C17 H17A 108.4 . . ?
C14 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C14 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 113.7(4) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 112.5(4) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14A C15A 110.6(5) . . ?
C13 C14A C17A 109.1(5) . . ?
C15A C14A C17A 114.4(5) . . ?
C13 C14A H14A 107.5 . . ?
C15A C14A H14A 107.5 . . ?
C17A C14A H14A 107.5 . . ?
C14A C15A C16A 114.5(5) . . ?
C14A C15A H15C 108.6 . . ?
C16A C15A H15C 108.6 . . ?
C14A C15A H15D 108.6 . . ?
C16A C15A H15D 108.6 . . ?
H15C C15A H15D 107.6 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18A C17A C14A 117.7(7) . . ?
C18A C17A H17C 107.9 . . ?
C14A C17A H17C 107.9 . . ?
C18A C17A H17D 107.9 . . ?
C14A C17A H17D 107.9 . . ?
H17C C17A H17D 107.2 . . ?
C17A C18A C19A 111.2(7) . . ?
C17A C18A H18C 109.4 . . ?
C19A C18A H18C 109.4 . . ?
C17A C18A H18D 109.4 . . ?
C19A C18A H18D 109.4 . . ?
H18C C18A H18D 108.0 . . ?
C20A C19A C18A 115.9(8) . . ?
C20A C19A H19C 108.3 . . ?
C18A C19A H19C 108.3 . . ?
C20A C19A H19D 108.3 . . ?
C18A C19A H19D 108.3 . . ?
H19C C19A H19D 107.4 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C1 N1 C5 124.99(14) . . ?
C1 N1 C13 117.67(15) . . ?
C5 N1 C13 117.33(14) . . ?
C8 N2 C12 122.24(16) . . ?
C8 N2 C6 118.37(15) . . ?
C12 N2 C6 119.39(15) . . ?
O1 C1 N1 120.93(16) . . ?
O1 C1 C2 122.13(16) . . ?
N1 C1 C2 116.90(15) . . ?
C7 C2 C3 120.62(15) 3_666 . ?
C7 C2 C1 118.94(15) 3_666 . ?
C3 C2 C1 120.44(15) . . ?
C3 C3 C2 119.25(19) 3_666 . ?
C3 C3 C4 120.3(2) 3_666 . ?
C2 C3 C4 120.46(15) . . ?
C6 C4 C3 117.91(15) . . ?
C6 C4 C5 122.61(15) . . ?
C3 C4 C5 119.48(15) . . ?
O2 C5 N1 120.32(16) . . ?
O2 C5 C4 122.54(17) . . ?
N1 C5 C4 117.13(15) . . ?
C4 C6 C7 122.62(16) . . ?
C4 C6 N2 120.89(15) . . ?
C7 C6 N2 116.49(15) . . ?
C2 C7 C6 119.31(16) 3_666 . ?
C2 C7 H7 120.3 3_666 . ?
C6 C7 H7 120.3 . . ?
N2 C8 C9 119.61(18) . . ?
N2 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.25(18) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.92(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.57(18) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N2 C12 C11 119.34(17) . . ?
N2 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14A C13 N1 118.5(3) . . ?
N1 C13 C14 114.02(18) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 111.72(17) . . ?
O1S C2S H2S1 109.3 . . ?
C1S C2S H2S1 109.3 . . ?
O1S C2S H2S2 109.3 . . ?
C1S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 107.9 . . ?
C2S O1S H1S 109.5 . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.072

