# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_hxq119b_0m
_database_code_depnum_ccdc_archive 'CCDC 1547315'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            hxq119b
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 F3 N2 O3 S'
_chemical_formula_sum            'C16 H17 F3 N2 O3 S'
_chemical_formula_weight         374.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.1300(2)
_cell_length_b                   7.1300(2)
_cell_length_c                   66.238(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3367.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9348
_cell_measurement_theta_min      2.4599
_cell_measurement_theta_max      25.1789

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
; 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            35175
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         25.262
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3048
_reflns_number_gt                2921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_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)+(0.0259P)²+4.5100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 970 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.001
_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
C1 C 0.4593(5) 0.4306(6) 0.46423(6) 0.0167(8) Uani 1 1 d . . . . .
O1 O 0.4763(4) 0.5717(4) 0.47407(4) 0.0232(7) Uani 1 1 d . . . . .
S1 S 0.90455(13) 0.22881(13) 0.46766(2) 0.0141(2) Uani 1 1 d . . . . .
C2 C 0.5196(6) 0.2399(6) 0.47188(6) 0.0187(9) Uani 1 1 d . . . . .
H2A H 0.5368 0.1541 0.4603 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4198 0.1873 0.4806 0.022 Uiso 1 1 calc R U . . .
F2 F 0.9052(4) 0.8041(5) 0.38946(5) 0.0623(10) Uani 1 1 d . . . . .
O2 O 1.0653(4) 0.2977(4) 0.47848(4) 0.0204(6) Uani 1 1 d . . . . .
C3 C 0.7024(5) 0.2512(6) 0.48386(5) 0.0151(8) Uani 1 1 d . . . . .
H3 H 0.7080 0.3757 0.4908 0.018 Uiso 1 1 calc R U . . .
F3 F 0.6498(5) 0.6659(4) 0.38290(4) 0.0527(9) Uani 1 1 d . . . . .
O3 O 0.9094(4) 0.0395(4) 0.45984(4) 0.0221(6) Uani 1 1 d . . . . .
F4 F 0.6531(5) 0.8967(4) 0.40304(4) 0.0510(9) Uani 1 1 d . . . . .
C4 C 0.7202(6) 0.0977(6) 0.49971(6) 0.0260(10) Uani 1 1 d . . . . .
H4A H 0.6203 0.1119 0.5098 0.039 Uiso 1 1 calc R U . . .
H4B H 0.8425 0.1075 0.5064 0.039 Uiso 1 1 calc R U . . .
H4C H 0.7092 -0.0253 0.4932 0.039 Uiso 1 1 calc R U . . .
N5 N 0.3810(4) 0.4382(4) 0.44477(5) 0.0158(7) Uani 1 1 d . . . . .
N6 N 0.3582(5) 0.2771(5) 0.43338(5) 0.0207(8) Uani 1 1 d . . . . .
C7 C 0.2916(6) 0.3371(6) 0.41587(6) 0.0221(9) Uani 1 1 d . . . . .
C8 C 0.2717(6) 0.5347(6) 0.41574(6) 0.0218(9) Uani 1 1 d . . . . .
H8 H 0.2279 0.6093 0.4048 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3271(5) 0.5971(6) 0.43414(6) 0.0198(9) Uani 1 1 d . . . . .
C10 C 0.2507(7) 0.2015(7) 0.39916(6) 0.0339(11) Uani 1 1 d . . . . .
H10A H 0.2908 0.2556 0.3863 0.051 Uiso 1 1 calc R U . . .
H10B H 0.1157 0.1760 0.3987 0.051 Uiso 1 1 calc R U . . .
H10C H 0.3188 0.0842 0.4016 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3340(6) 0.7928(6) 0.44224(7) 0.0269(10) Uani 1 1 d . . . . .
H11A H 0.2883 0.8803 0.4319 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4636 0.8246 0.4458 0.040 Uiso 1 1 calc R U . . .
H11C H 0.2546 0.8017 0.4543 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8604(5) 0.3805(5) 0.44700(5) 0.0136(8) Uani 1 1 d . . . . .
C13 C 0.8073(5) 0.3035(6) 0.42864(5) 0.0173(8) Uani 1 1 d . . . . .
H13 H 0.7974 0.1713 0.4271 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7685(6) 0.4217(6) 0.41243(6) 0.0202(9) Uani 1 1 d . . . . .
H14 H 0.7330 0.3711 0.3997 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7823(5) 0.6149(6) 0.41506(6) 0.0183(9) Uani 1 1 d . . . . .
C16 C 0.8362(5) 0.6900(6) 0.43350(6) 0.0181(9) Uani 1 1 d . . . . .
H16 H 0.8465 0.8220 0.4351 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8749(5) 0.5722(6) 0.44958(6) 0.0172(8) Uani 1 1 d . . . . .
H17 H 0.9112 0.6226 0.4623 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7480(6) 0.7432(6) 0.39774(6) 0.0229(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.205(5) . ?
C1 N5 1.406(5) . ?
C1 C2 1.514(5) . ?
S1 O2 1.438(3) . ?
S1 O3 1.446(3) . ?
S1 C12 1.772(4) . ?
S1 C3 1.804(4) . ?
C2 C3 1.528(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
F2 C18 1.321(5) . ?
C3 C4 1.522(5) . ?
C3 H3 1.0000 . ?
F3 C18 1.327(5) . ?
F4 C18 1.334(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 N6 1.384(5) . ?
N5 C9 1.388(5) . ?
N6 C7 1.324(5) . ?
C7 C8 1.416(6) . ?
C7 C10 1.498(6) . ?
C8 C9 1.356(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.496(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.381(6) . ?
C12 C13 1.387(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C18 1.487(5) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
O1 C1 N5 120.3(4) . . ?
O1 C1 C2 122.7(3) . . ?
N5 C1 C2 117.0(3) . . ?
O2 S1 O3 118.57(17) . . ?
O2 S1 C12 108.53(18) . . ?
O3 S1 C12 107.31(17) . . ?
O2 S1 C3 108.06(17) . . ?
O3 S1 C3 108.32(18) . . ?
C12 S1 C3 105.27(17) . . ?
C1 C2 C3 111.6(3) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 113.0(3) . . ?
C4 C3 S1 106.3(3) . . ?
C2 C3 S1 111.6(2) . . ?
C4 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
S1 C3 H3 108.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 N5 C9 111.6(3) . . ?
N6 N5 C1 120.9(3) . . ?
C9 N5 C1 127.3(3) . . ?
C7 N6 N5 104.5(3) . . ?
N6 C7 C8 111.3(4) . . ?
N6 C7 C10 120.6(4) . . ?
C8 C7 C10 128.1(4) . . ?
C9 C8 C7 106.9(4) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C8 C9 N5 105.6(4) . . ?
C8 C9 C11 129.7(4) . . ?
N5 C9 C11 124.8(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.4(4) . . ?
C17 C12 S1 119.6(3) . . ?
C13 C12 S1 118.9(3) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 C18 119.1(4) . . ?
C14 C15 C18 120.0(4) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C12 C17 C16 119.3(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
F2 C18 F3 106.0(4) . . ?
F2 C18 F4 105.6(4) . . ?
F3 C18 F4 105.5(4) . . ?
F2 C18 C15 112.5(4) . . ?
F3 C18 C15 113.8(4) . . ?
F4 C18 C15 112.7(3) . . ?

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
O1 C1 C2 C3 -38.7(5) . . . . ?
N5 C1 C2 C3 141.2(3) . . . . ?
C1 C2 C3 C4 152.2(3) . . . . ?
C1 C2 C3 S1 -88.1(3) . . . . ?
O2 S1 C3 C4 -74.0(3) . . . . ?
O3 S1 C3 C4 55.6(3) . . . . ?
C12 S1 C3 C4 170.2(3) . . . . ?
O2 S1 C3 C2 162.4(3) . . . . ?
O3 S1 C3 C2 -68.0(3) . . . . ?
C12 S1 C3 C2 46.5(3) . . . . ?
O1 C1 N5 N6 -179.1(3) . . . . ?
C2 C1 N5 N6 0.9(5) . . . . ?
O1 C1 N5 C9 4.4(6) . . . . ?
C2 C1 N5 C9 -175.5(3) . . . . ?
C9 N5 N6 C7 0.3(4) . . . . ?
C1 N5 N6 C7 -176.7(3) . . . . ?
N5 N6 C7 C8 0.2(4) . . . . ?
N5 N6 C7 C10 179.2(4) . . . . ?
N6 C7 C8 C9 -0.7(5) . . . . ?
C10 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C9 N5 0.8(4) . . . . ?
C7 C8 C9 C11 -179.7(4) . . . . ?
N6 N5 C9 C8 -0.7(4) . . . . ?
C1 N5 C9 C8 176.1(4) . . . . ?
N6 N5 C9 C11 179.8(4) . . . . ?
C1 N5 C9 C11 -3.5(6) . . . . ?
O2 S1 C12 C17 -41.5(4) . . . . ?
O3 S1 C12 C17 -170.8(3) . . . . ?
C3 S1 C12 C17 74.0(3) . . . . ?
O2 S1 C12 C13 140.0(3) . . . . ?
O3 S1 C12 C13 10.8(4) . . . . ?
C3 S1 C12 C13 -104.5(3) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
S1 C12 C13 C14 178.7(3) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C13 C14 C15 C18 177.8(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C18 C15 C16 C17 -177.8(4) . . . . ?
C13 C12 C17 C16 -0.2(6) . . . . ?
S1 C12 C17 C16 -178.6(3) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
C16 C15 C18 F2 76.9(5) . . . . ?
C14 C15 C18 F2 -100.2(5) . . . . ?
C16 C15 C18 F3 -162.5(4) . . . . ?
C14 C15 C18 F3 20.4(6) . . . . ?
C16 C15 C18 F4 -42.4(5) . . . . ?
C14 C15 C18 F4 140.5(4) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_lsp182_0m
_database_code_depnum_ccdc_archive 'CCDC 1547316'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            lsp182
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 N3 O2 S'
_chemical_formula_sum            'C17 H19 N3 O2 S'
_chemical_formula_weight         329.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   15.7976(9)
_cell_length_b                   12.9960(8)
_cell_length_c                   17.9469(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.625(2)
_cell_angle_gamma                90
_cell_volume                     3401.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.6909
_cell_measurement_theta_max      26.3702

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99
_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                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            40409
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13945
_reflns_number_gt                12300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_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)+(0.0335P)²+0.6991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5167 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13945
_refine_ls_number_parameters     853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.29477(19) 0.5400(2) 0.00716(18) 0.0173(6) Uani 1 1 d . . . . .
H1 H 0.353(2) 0.410(3) 0.045(2) 0.023(9) Uiso 1 1 d . . . . .
N1 N 0.35189(16) 0.4583(2) 0.01466(15) 0.0163(5) Uani 1 1 d . . . . .
O1 O 0.29580(14) 0.61439(15) -0.03451(13) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.22934(19) 0.5310(2) 0.04914(17) 0.0173(6) Uani 1 1 d . . . . .
H2A H 0.2131 0.6007 0.0615 0.021 Uiso 1 1 calc R U . . .
H2B H 0.2597 0.4940 0.1009 0.021 Uiso 1 1 calc R U . . .
C3 C 0.14111(19) 0.4731(2) -0.00270(17) 0.0171(6) Uani 1 1 d . . . . .
H3 H 0.1574 0.3997 -0.0076 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0748(2) 0.4756(2) 0.04199(18) 0.0191(6) Uani 1 1 d . . . . .
H4A H 0.1077 0.4521 0.0983 0.023 Uiso 1 1 calc R U . . .
H4B H 0.0544 0.5472 0.0436 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0080(2) 0.4080(2) 0.00158(19) 0.0245(7) Uani 1 1 d . . . . .
C6 C -0.0914(2) 0.4417(3) -0.0402(2) 0.0365(9) Uani 1 1 d . . . . .
H6A H -0.1398 0.3942 -0.0653 0.044 Uiso 1 1 calc R U . . .
H6B H -0.1033 0.5136 -0.0453 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0965(2) 0.5179(3) -0.08685(18) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.0401 0.4799 -0.1171 0.038 Uiso 1 1 calc R U . . .
H7B H 0.1388 0.5122 -0.1147 0.038 Uiso 1 1 calc R U . . .
H7C H 0.0818 0.5905 -0.0831 0.038 Uiso 1 1 calc R U . . .
N8 N 0.0323(2) 0.2142(3) 0.0191(3) 0.0629(11) Uani 1 1 d . . . . .
C8 C 0.0112(2) 0.2991(3) 0.0100(2) 0.0377(8) Uani 1 1 d . . . . .
C9 C 0.41175(19) 0.4506(2) -0.02440(17) 0.0151(6) Uani 1 1 d . . . . .
N10 N 0.46353(16) 0.36965(19) -0.01506(14) 0.0171(5) Uani 1 1 d . . . . .
C11 C 0.51687(19) 0.3796(2) -0.06101(17) 0.0155(6) Uani 1 1 d . . . . .
C12 C 0.57952(19) 0.3072(2) -0.06537(17) 0.0191(6) Uani 1 1 d . . . . .
H12 H 0.5870 0.2436 -0.0374 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6305(2) 0.3286(2) -0.11055(17) 0.0188(6) Uani 1 1 d . . . . .
H13 H 0.6737 0.2795 -0.1134 0.023 Uiso 1 1 calc R U . . .
C14 C 0.61979(19) 0.4216(2) -0.15252(17) 0.0182(6) Uani 1 1 d . . . . .
C15 C 0.55632(19) 0.4943(2) -0.15130(17) 0.0169(6) Uani 1 1 d . . . . .
H15 H 0.5477 0.5567 -0.1808 0.020 Uiso 1 1 calc R U . . .
C16 C 0.50542(19) 0.4715(2) -0.10453(17) 0.0156(6) Uani 1 1 d . . . . .
S17 S 0.42278(5) 0.54737(5) -0.08830(4) 0.01652(15) Uani 1 1 d . . . . .
O18 O 0.67672(15) 0.43208(17) -0.19310(13) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.6709(2) 0.5239(2) -0.2391(2) 0.0230(7) Uani 1 1 d . . . . .
H19A H 0.6853 0.5852 -0.2036 0.028 Uiso 1 1 calc R U . . .
H19B H 0.6084 0.5319 -0.2811 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7403(2) 0.5117(3) -0.2774(2) 0.0292(8) Uani 1 1 d . . . . .
H20A H 0.7345 0.5693 -0.3143 0.044 Uiso 1 1 calc R U . . .
H20B H 0.7291 0.4469 -0.3075 0.044 Uiso 1 1 calc R U . . .
H20C H 0.8022 0.5111 -0.2352 0.044 Uiso 1 1 calc R U . . .
C101 C 0.64183(18) 0.3149(2) 0.19900(17) 0.0164(6) Uani 1 1 d . . . . .
H101 H 0.524(2) 0.321(3) 0.107(2) 0.029(10) Uiso 1 1 d . . . . .
N101 N 0.54807(16) 0.3148(2) 0.15802(16) 0.0169(5) Uani 1 1 d . . . . .
O101 O 0.67607(13) 0.31228(17) 0.27237(12) 0.0225(5) Uani 1 1 d . . . . .
C102 C 0.69408(19) 0.3183(2) 0.14400(17) 0.0179(6) Uani 1 1 d . . . . .
H10A H 0.6737 0.3798 0.1090 0.022 Uiso 1 1 calc R U . . .
H10B H 0.6768 0.2571 0.1085 0.022 Uiso 1 1 calc R U . . .
C103 C 0.79821(19) 0.3215(2) 0.18516(17) 0.0187(6) Uani 1 1 d . . . . .
H103 H 0.8157 0.3800 0.2244 0.022 Uiso 1 1 calc R U . . .
C104 C 0.83631(19) 0.2214(2) 0.23158(18) 0.0214(6) Uani 1 1 d . . . . .
H10C H 0.8086 0.2104 0.2719 0.026 Uiso 1 1 calc R U . . .
H10D H 0.8184 0.1628 0.1934 0.026 Uiso 1 1 calc R U . . .
C105 C 0.9399(2) 0.2233(3) 0.27422(19) 0.0244(7) Uani 1 1 d . . . . .
C106 C 0.9974(2) 0.1483(3) 0.2772(2) 0.0350(8) Uani 1 1 d . . . . .
H10E H 1.0615 0.1581 0.3052 0.042 Uiso 1 1 calc R U . . .
H10F H 0.9747 0.0846 0.2513 0.042 Uiso 1 1 calc R U . . .
C107 C 0.8379(2) 0.3416(3) 0.12116(19) 0.0243(7) Uani 1 1 d . . . . .
H10G H 0.9049 0.3450 0.1470 0.036 Uiso 1 1 calc R U . . .
H10H H 0.8142 0.4070 0.0939 0.036 Uiso 1 1 calc R U . . .
H10I H 0.8201 0.2856 0.0815 0.036 Uiso 1 1 calc R U . . .
C108 C 0.9780(2) 0.3189(3) 0.31467(19) 0.0277(7) Uani 1 1 d . . . . .
N108 N 1.0037(2) 0.3974(3) 0.34442(19) 0.0427(8) Uani 1 1 d . . . . .
C109 C 0.48534(18) 0.3100(2) 0.19391(17) 0.0148(6) Uani 1 1 d . . . . .
N110 N 0.39769(16) 0.31072(18) 0.15131(14) 0.0160(5) Uani 1 1 d . . . . .
C111 C 0.34993(18) 0.3023(2) 0.20214(17) 0.0154(6) Uani 1 1 d . . . . .
C112 C 0.25469(19) 0.2959(2) 0.17738(18) 0.0183(6) Uani 1 1 d . . . . .
H112 H 0.2162 0.2980 0.1217 0.022 Uiso 1 1 calc R U . . .
C113 C 0.21745(19) 0.2867(2) 0.23479(18) 0.0192(6) Uani 1 1 d . . . . .
H113 H 0.1527 0.2831 0.2183 0.023 Uiso 1 1 calc R U . . .
C114 C 0.27331(19) 0.2823(2) 0.31750(18) 0.0180(6) Uani 1 1 d . . . . .
C115 C 0.3676(2) 0.2866(2) 0.34338(18) 0.0186(6) Uani 1 1 d . . . . .
H115 H 0.4058 0.2828 0.3991 0.022 Uiso 1 1 calc R U . . .
C116 C 0.40460(19) 0.2969(2) 0.28461(17) 0.0161(6) Uani 1 1 d . . . . .
S117 S 0.51984(5) 0.30206(6) 0.29866(4) 0.01722(16) Uani 1 1 d . . . . .
O118 O 0.22667(13) 0.27315(17) 0.36745(12) 0.0221(5) Uani 1 1 d . . . . .
C119 C 0.2795(2) 0.2728(3) 0.45324(18) 0.0225(7) Uani 1 1 d . . . . .
H11A H 0.3212 0.3329 0.4689 0.027 Uiso 1 1 calc R U . . .
H11B H 0.3167 0.2092 0.4693 0.027 Uiso 1 1 calc R U . . .
C120 C 0.2115(2) 0.2778(3) 0.49336(19) 0.0258(7) Uani 1 1 d . . . . .
H12A H 0.2444 0.2776 0.5521 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1706 0.2180 0.4772 0.039 Uiso 1 1 calc R U . . .
H12C H 0.1752 0.3410 0.4769 0.039 Uiso 1 1 calc R U . . .
C201 C 0.3311(2) 0.5708(2) 0.31350(18) 0.0198(7) Uani 1 1 d . . . . .
H201 H 0.444(2) 0.569(3) 0.405(2) 0.018(8) Uiso 1 1 d . . . . .
N201 N 0.42386(16) 0.57194(19) 0.35522(15) 0.0151(5) Uani 1 1 d . . . . .
O201 O 0.29857(14) 0.5803(2) 0.24018(13) 0.0364(6) Uani 1 1 d . . . . .
C202 C 0.27490(19) 0.5534(2) 0.36352(18) 0.0195(6) Uani 1 1 d . . . . .
H20D H 0.3138 0.5683 0.4206 0.023 Uiso 1 1 calc R U . . .
H20E H 0.2580 0.4797 0.3600 0.023 Uiso 1 1 calc R U . . .
C203 C 0.18702(18) 0.6176(2) 0.34010(17) 0.0204(6) Uani 1 1 d . . . . .
H203 H 0.2035 0.6917 0.3392 0.024 Uiso 1 1 calc R U . . .
C204 C 0.1166(2) 0.5892(3) 0.25695(18) 0.0285(7) Uani 1 1 d . . . . .
H20F H 0.1453 0.5954 0.2169 0.034 Uiso 1 1 calc R U . . .
H20G H 0.0984 0.5164 0.2577 0.034 Uiso 1 1 calc R U . . .
C205 C 0.0318(2) 0.6558(3) 0.23058(19) 0.0281(8) Uani 1 1 d . . . . .
C206 C -0.0521(2) 0.6199(3) 0.2047(2) 0.0415(9) Uani 1 1 d . . . . .
H20H H -0.1025 0.6661 0.1899 0.050 Uiso 1 1 calc R U . . .
H20I H -0.0625 0.5477 0.2007 0.050 Uiso 1 1 calc R U . . .
C207 C 0.14840(19) 0.6031(2) 0.40575(18) 0.0225(7) Uani 1 1 d . . . . .
H20J H 0.0910 0.6417 0.3912 0.034 Uiso 1 1 calc R U . . .
H20K H 0.1929 0.6284 0.4574 0.034 Uiso 1 1 calc R U . . .
H20L H 0.1366 0.5299 0.4106 0.034 Uiso 1 1 calc R U . . .
N208 N 0.0548(3) 0.8536(3) 0.2414(3) 0.0709(12) Uani 1 1 d . . . . .
C208 C 0.0446(2) 0.7662(3) 0.2357(2) 0.0415(10) Uani 1 1 d . . . . .
C209 C 0.48604(19) 0.5788(2) 0.31858(17) 0.0144(6) Uani 1 1 d . . . . .
N210 N 0.57402(15) 0.57698(18) 0.35940(14) 0.0142(5) Uani 1 1 d . . . . .
C211 C 0.61980(19) 0.5820(2) 0.30640(16) 0.0143(6) Uani 1 1 d . . . . .
C212 C 0.71449(19) 0.5826(2) 0.32767(17) 0.0163(6) Uani 1 1 d . . . . .
H212 H 0.7547 0.5803 0.3829 0.020 Uiso 1 1 calc R U . . .
C213 C 0.74937(18) 0.5864(2) 0.26825(17) 0.0159(6) Uani 1 1 d . . . . .
H213 H 0.8139 0.5853 0.2828 0.019 Uiso 1 1 calc R U . . .
C214 C 0.69072(19) 0.5920(2) 0.18646(17) 0.0156(6) Uani 1 1 d . . . . .
C215 C 0.59652(19) 0.5929(2) 0.16342(17) 0.0159(6) Uani 1 1 d . . . . .
H215 H 0.5564 0.5972 0.1082 0.019 Uiso 1 1 calc R U . . .
C216 C 0.56288(18) 0.5874(2) 0.22483(17) 0.0152(6) Uani 1 1 d . . . . .
S217 S 0.44862(5) 0.58704(6) 0.21335(4) 0.01810(16) Uani 1 1 d . . . . .
O218 O 0.73420(13) 0.59825(17) 0.13353(11) 0.0193(5) Uani 1 1 d . . . . .
C219 C 0.6786(2) 0.6193(3) 0.05007(17) 0.0214(7) Uani 1 1 d . . . . .
H21A H 0.6402 0.6810 0.0456 0.026 Uiso 1 1 calc R U . . .
H21B H 0.6377 0.5602 0.0256 0.026 Uiso 1 1 calc R U . . .
C220 C 0.7430(2) 0.6371(3) 0.0075(2) 0.0287(8) Uani 1 1 d . . . . .
H22A H 0.7075 0.6537 -0.0493 0.043 Uiso 1 1 calc R U . . .
H22B H 0.7792 0.5747 0.0109 0.043 Uiso 1 1 calc R U . . .
H22C H 0.7842 0.6944 0.0333 0.043 Uiso 1 1 calc R U . . .
C301 C 0.66926(18) 0.3492(2) 0.50575(17) 0.0148(6) Uani 1 1 d . . . . .
H301 H 0.607(2) 0.476(3) 0.467(2) 0.029(10) Uiso 1 1 d . . . . .
N301 N 0.60958(17) 0.4287(2) 0.49709(16) 0.0165(5) Uani 1 1 d . . . . .
O301 O 0.66964(13) 0.27462(15) 0.54765(12) 0.0191(4) Uani 1 1 d . . . . .
C302 C 0.73378(19) 0.3593(2) 0.46253(18) 0.0172(6) Uani 1 1 d . . . . .
H30A H 0.7133 0.4167 0.4233 0.021 Uiso 1 1 calc R U . . .
H30B H 0.7321 0.2953 0.4321 0.021 Uiso 1 1 calc R U . . .
C303 C 0.83281(19) 0.3796(2) 0.52191(17) 0.0183(6) Uani 1 1 d . . . . .
H303 H 0.8522 0.3216 0.5616 0.022 Uiso 1 1 calc R U . . .
C304 C 0.8965(2) 0.3812(3) 0.47478(19) 0.0232(7) Uani 1 1 d . . . . .
H30C H 0.8856 0.3184 0.4412 0.028 Uiso 1 1 calc R U . . .
H30D H 0.8806 0.4413 0.4380 0.028 Uiso 1 1 calc R U . . .
C305 C 0.9967(2) 0.3867(3) 0.52871(18) 0.0263(7) Uani 1 1 d . . . . .
C306 C 1.0483(2) 0.4701(3) 0.5428(2) 0.0381(9) Uani 1 1 d . . . . .
H30E H 1.1110 0.4668 0.5780 0.046 Uiso 1 1 calc R U . . .
H30F H 1.0226 0.5334 0.5177 0.046 Uiso 1 1 calc R U . . .
C307 C 0.8402(2) 0.4791(3) 0.56818(19) 0.0274(7) Uani 1 1 d . . . . .
H30G H 0.9045 0.4914 0.6032 0.041 Uiso 1 1 calc R U . . .
H30H H 0.8034 0.4738 0.6012 0.041 Uiso 1 1 calc R U . . .
H30I H 0.8176 0.5363 0.5300 0.041 Uiso 1 1 calc R U . . .
C308 C 1.0373(2) 0.2913(3) 0.5676(2) 0.0333(8) Uani 1 1 d . . . . .
N308 N 1.0680(2) 0.2137(3) 0.5953(2) 0.0534(10) Uani 1 1 d . . . . .
C309 C 0.54990(18) 0.4346(2) 0.53652(17) 0.0143(6) Uani 1 1 d . . . . .
N310 N 0.49933(16) 0.51587(18) 0.52935(14) 0.0157(5) Uani 1 1 d . . . . .
C311 C 0.44632(19) 0.5038(2) 0.57584(16) 0.0146(6) Uani 1 1 d . . . . .
C312 C 0.3861(2) 0.5774(2) 0.58379(17) 0.0169(6) Uani 1 1 d . . . . .
H312 H 0.3789 0.6419 0.5571 0.020 Uiso 1 1 calc R U . . .
C313 C 0.33746(19) 0.5552(2) 0.63071(17) 0.0179(6) Uani 1 1 d . . . . .
H313 H 0.2970 0.6054 0.6370 0.022 Uiso 1 1 calc R U . . .
C314 C 0.34648(19) 0.4596(2) 0.66966(18) 0.0162(6) Uani 1 1 d . . . . .
C315 C 0.40714(19) 0.3857(2) 0.66388(17) 0.0167(6) Uani 1 1 d . . . . .
H315 H 0.4147 0.3215 0.6910 0.020 Uiso 1 1 calc R U . . .
C316 C 0.45673(18) 0.4102(2) 0.61627(17) 0.0146(6) Uani 1 1 d . . . . .
S317 S 0.53818(5) 0.33494(5) 0.59779(4) 0.01659(16) Uani 1 1 d . . . . .
O318 O 0.29114(14) 0.44856(16) 0.71194(12) 0.0213(5) Uani 1 1 d . . . . .
C319 C 0.2940(2) 0.3527(2) 0.75247(19) 0.0216(7) Uani 1 1 d . . . . .
H31A H 0.3561 0.3406 0.7939 0.026 Uiso 1 1 calc R U . . .
H31B H 0.2782 0.2951 0.7134 0.026 Uiso 1 1 calc R U . . .
C320 C 0.2249(2) 0.3602(3) 0.7914(2) 0.0263(7) Uani 1 1 d . . . . .
H32A H 0.2259 0.2966 0.8210 0.039 Uiso 1 1 calc R U . . .
H32B H 0.1636 0.3704 0.7496 0.039 Uiso 1 1 calc R U . . .
H32C H 0.2405 0.4186 0.8288 0.039 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
C1 O1 1.227(4) . ?
C1 N1 1.365(4) . ?
C1 C2 1.500(4) . ?
N1 C9 1.381(4) . ?
N1 H1 0.82(3) . ?
C2 C3 1.542(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.516(4) . ?
C3 C4 1.545(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.510(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.316(5) . ?
C5 C8 1.443(5) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 C8 1.147(5) . ?
C9 N10 1.303(4) . ?
C9 S17 1.756(3) . ?
N10 C11 1.393(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.400(4) . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 O18 1.364(3) . ?
C14 C15 1.384(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C16 S17 1.748(3) . ?
O18 C19 1.434(4) . ?
C19 C20 1.509(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C101 O101 1.216(3) . ?
C101 N101 1.377(4) . ?
C101 C102 1.511(4) . ?
N101 C109 1.375(3) . ?
N101 H101 0.84(4) . ?
C102 C103 1.523(4) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C107 1.528(4) . ?
C103 C104 1.538(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.517(4) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C105 C106 1.319(5) . ?
C105 C108 1.448(5) . ?
C106 H10E 0.9500 . ?
C106 H10F 0.9500 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 N108 1.151(4) . ?
C109 N110 1.299(3) . ?
C109 S117 1.747(3) . ?
N110 C111 1.394(3) . ?
C111 C112 1.398(4) . ?
C111 C116 1.399(4) . ?
C112 C113 1.374(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.406(4) . ?
C113 H113 0.9500 . ?
C114 O118 1.367(3) . ?
C114 C115 1.380(4) . ?
C115 C116 1.395(4) . ?
C115 H115 0.9500 . ?
C116 S117 1.741(3) . ?
O118 C119 1.442(3) . ?
C119 C120 1.507(4) . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C201 O201 1.221(3) . ?
C201 N201 1.366(4) . ?
C201 C202 1.502(4) . ?
N201 C209 1.379(3) . ?
N201 H201 0.82(3) . ?
C202 C203 1.533(4) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 C204 1.524(4) . ?
C203 C207 1.533(4) . ?
C203 H203 1.0000 . ?
C204 C205 1.509(4) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C205 C206 1.310(5) . ?
C205 C208 1.447(6) . ?
C206 H20H 0.9500 . ?
C206 H20I 0.9500 . ?
C207 H20J 0.9800 . ?
C207 H20K 0.9800 . ?
C207 H20L 0.9800 . ?
N208 C208 1.147(5) . ?
C209 N210 1.298(4) . ?
C209 S217 1.752(3) . ?
N210 C211 1.400(3) . ?
C211 C216 1.394(4) . ?
C211 C212 1.394(4) . ?
C212 C213 1.377(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.404(4) . ?
C213 H213 0.9500 . ?
C214 O218 1.372(3) . ?
C214 C215 1.383(4) . ?
C215 C216 1.397(4) . ?
C215 H215 0.9500 . ?
C216 S217 1.736(3) . ?
O218 C219 1.441(3) . ?
C219 C220 1.507(4) . ?
C219 H21A 0.9900 . ?
C219 H21B 0.9900 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C301 O301 1.225(3) . ?
C301 N301 1.367(4) . ?
C301 C302 1.505(4) . ?
N301 C309 1.382(4) . ?
N301 H301 0.81(4) . ?
C302 C303 1.539(4) . ?
C302 H30A 0.9900 . ?
C302 H30B 0.9900 . ?
C303 C307 1.517(4) . ?
C303 C304 1.543(4) . ?
C303 H303 1.0000 . ?
C304 C305 1.506(4) . ?
C304 H30C 0.9900 . ?
C304 H30D 0.9900 . ?
C305 C306 1.320(5) . ?
C305 C308 1.446(5) . ?
C306 H30E 0.9500 . ?
C306 H30F 0.9500 . ?
C307 H30G 0.9800 . ?
C307 H30H 0.9800 . ?
C307 H30I 0.9800 . ?
C308 N308 1.147(5) . ?
C309 N310 1.301(4) . ?
C309 S317 1.754(3) . ?
N310 C311 1.400(3) . ?
C311 C316 1.393(4) . ?
C311 C312 1.395(4) . ?
C312 C313 1.371(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.406(4) . ?
C313 H313 0.9500 . ?
C314 O318 1.368(3) . ?
C314 C315 1.388(4) . ?
C315 C316 1.400(4) . ?
C315 H315 0.9500 . ?
C316 S317 1.747(3) . ?
O318 C319 1.435(4) . ?
C319 C320 1.507(4) . ?
C319 H31A 0.9900 . ?
C319 H31B 0.9900 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 120.6(3) . . ?
O1 C1 C2 122.8(3) . . ?
N1 C1 C2 116.5(3) . . ?
C1 N1 C9 124.2(3) . . ?
C1 N1 H1 120(2) . . ?
C9 N1 H1 115(2) . . ?
C1 C2 C3 111.9(2) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C7 C3 C2 112.3(2) . . ?
C7 C3 C4 111.2(2) . . ?
C2 C3 C4 108.2(2) . . ?
C7 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 H3 108.3 . . ?
C5 C4 C3 112.0(2) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C8 120.7(3) . . ?
C6 C5 C4 125.0(3) . . ?
C8 C5 C4 114.3(3) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C8 C5 175.6(4) . . ?
N10 C9 N1 120.8(3) . . ?
N10 C9 S17 116.6(2) . . ?
N1 C9 S17 122.6(2) . . ?
C9 N10 C11 110.0(2) . . ?
C12 C11 N10 125.2(3) . . ?
C12 C11 C16 119.2(3) . . ?
N10 C11 C16 115.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O18 C14 C15 124.8(3) . . ?
O18 C14 C13 113.9(3) . . ?
C15 C14 C13 121.3(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C15 C16 C11 122.3(3) . . ?
C15 C16 S17 128.2(2) . . ?
C11 C16 S17 109.4(2) . . ?
C16 S17 C9 88.43(14) . . ?
C14 O18 C19 118.7(2) . . ?
O18 C19 C20 106.1(2) . . ?
O18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
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 . . ?
O101 C101 N101 121.1(3) . . ?
O101 C101 C102 125.5(2) . . ?
N101 C101 C102 113.4(2) . . ?
C109 N101 C101 124.8(2) . . ?
C109 N101 H101 113(2) . . ?
C101 N101 H101 122(2) . . ?
C101 C102 C103 116.3(2) . . ?
C101 C102 H10A 108.2 . . ?
C103 C102 H10A 108.2 . . ?
C101 C102 H10B 108.2 . . ?
C103 C102 H10B 108.2 . . ?
H10A C102 H10B 107.4 . . ?
C102 C103 C107 108.6(2) . . ?
C102 C103 C104 111.4(2) . . ?
C107 C103 C104 111.3(2) . . ?
C102 C103 H103 108.5 . . ?
C107 C103 H103 108.5 . . ?
C104 C103 H103 108.5 . . ?
C105 C104 C103 112.4(2) . . ?
C105 C104 H10C 109.1 . . ?
C103 C104 H10C 109.1 . . ?
C105 C104 H10D 109.1 . . ?
C103 C104 H10D 109.1 . . ?
H10C C104 H10D 107.9 . . ?
C106 C105 C108 117.8(3) . . ?
C106 C105 C104 126.9(3) . . ?
C108 C105 C104 115.3(3) . . ?
C105 C106 H10E 120.0 . . ?
C105 C106 H10F 120.0 . . ?
H10E C106 H10F 120.0 . . ?
C103 C107 H10G 109.5 . . ?
C103 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
N108 C108 C105 176.2(4) . . ?
N110 C109 N101 121.4(2) . . ?
N110 C109 S117 117.0(2) . . ?
N101 C109 S117 121.6(2) . . ?
C109 N110 C111 109.7(2) . . ?
N110 C111 C112 125.7(3) . . ?
N110 C111 C116 115.3(2) . . ?
C112 C111 C116 119.0(3) . . ?
C113 C112 C111 119.1(3) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C112 C113 C114 121.3(3) . . ?
C112 C113 H113 119.4 . . ?
C114 C113 H113 119.4 . . ?
O118 C114 C115 124.5(3) . . ?
O118 C114 C113 114.7(2) . . ?
C115 C114 C113 120.8(3) . . ?
C114 C115 C116 117.5(3) . . ?
C114 C115 H115 121.3 . . ?
C116 C115 H115 121.3 . . ?
C115 C116 C111 122.5(3) . . ?
C115 C116 S117 127.8(2) . . ?
C111 C116 S117 109.7(2) . . ?
C116 S117 C109 88.31(13) . . ?
C114 O118 C119 117.7(2) . . ?
O118 C119 C120 106.5(2) . . ?
O118 C119 H11A 110.4 . . ?
C120 C119 H11A 110.4 . . ?
O118 C119 H11B 110.4 . . ?
C120 C119 H11B 110.4 . . ?
H11A C119 H11B 108.6 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O201 C201 N201 120.5(3) . . ?
O201 C201 C202 124.0(3) . . ?
N201 C201 C202 115.5(3) . . ?
C201 N201 C209 123.4(3) . . ?
C201 N201 H201 119(2) . . ?
C209 N201 H201 118(2) . . ?
C201 C202 C203 115.8(3) . . ?
C201 C202 H20D 108.3 . . ?
C203 C202 H20D 108.3 . . ?
C201 C202 H20E 108.3 . . ?
C203 C202 H20E 108.3 . . ?
H20D C202 H20E 107.4 . . ?
C204 C203 C207 111.5(2) . . ?
C204 C203 C202 112.3(2) . . ?
C207 C203 C202 108.0(2) . . ?
C204 C203 H203 108.3 . . ?
C207 C203 H203 108.3 . . ?
C202 C203 H203 108.3 . . ?
C205 C204 C203 113.2(3) . . ?
C205 C204 H20F 108.9 . . ?
C203 C204 H20F 108.9 . . ?
C205 C204 H20G 108.9 . . ?
C203 C204 H20G 108.9 . . ?
H20F C204 H20G 107.8 . . ?
C206 C205 C208 118.2(3) . . ?
C206 C205 C204 124.2(4) . . ?
C208 C205 C204 117.6(3) . . ?
C205 C206 H20H 120.0 . . ?
C205 C206 H20I 120.0 . . ?
H20H C206 H20I 120.0 . . ?
C203 C207 H20J 109.5 . . ?
C203 C207 H20K 109.5 . . ?
H20J C207 H20K 109.5 . . ?
C203 C207 H20L 109.5 . . ?
H20J C207 H20L 109.5 . . ?
H20K C207 H20L 109.5 . . ?
N208 C208 C205 178.6(5) . . ?
N210 C209 N201 122.3(3) . . ?
N210 C209 S217 117.0(2) . . ?
N201 C209 S217 120.7(2) . . ?
C209 N210 C211 109.7(2) . . ?
C216 C211 C212 118.5(3) . . ?
C216 C211 N210 115.0(2) . . ?
C212 C211 N210 126.5(3) . . ?
C213 C212 C211 119.7(3) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C212 C213 C214 120.8(3) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
O218 C214 C215 124.1(3) . . ?
O218 C214 C213 115.0(2) . . ?
C215 C214 C213 121.0(3) . . ?
C214 C215 C216 117.1(3) . . ?
C214 C215 H215 121.4 . . ?
C216 C215 H215 121.4 . . ?
C211 C216 C215 122.9(3) . . ?
C211 C216 S217 110.2(2) . . ?
C215 C216 S217 126.9(2) . . ?
C216 S217 C209 88.17(13) . . ?
C214 O218 C219 117.6(2) . . ?
O218 C219 C220 107.2(2) . . ?
O218 C219 H21A 110.3 . . ?
C220 C219 H21A 110.3 . . ?
O218 C219 H21B 110.3 . . ?
C220 C219 H21B 110.3 . . ?
H21A C219 H21B 108.5 . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
O301 C301 N301 120.5(3) . . ?
O301 C301 C302 122.7(3) . . ?
N301 C301 C302 116.7(3) . . ?
C301 N301 C309 124.1(3) . . ?
C301 N301 H301 120(2) . . ?
C309 N301 H301 116(2) . . ?
C301 C302 C303 111.6(2) . . ?
C301 C302 H30A 109.3 . . ?
C303 C302 H30A 109.3 . . ?
C301 C302 H30B 109.3 . . ?
C303 C302 H30B 109.3 . . ?
H30A C302 H30B 108.0 . . ?
C307 C303 C302 111.7(2) . . ?
C307 C303 C304 111.0(2) . . ?
C302 C303 C304 109.0(2) . . ?
C307 C303 H303 108.3 . . ?
C302 C303 H303 108.3 . . ?
C304 C303 H303 108.3 . . ?
C305 C304 C303 113.2(2) . . ?
C305 C304 H30C 108.9 . . ?
C303 C304 H30C 108.9 . . ?
C305 C304 H30D 108.9 . . ?
C303 C304 H30D 108.9 . . ?
H30C C304 H30D 107.8 . . ?
C306 C305 C308 119.0(3) . . ?
C306 C305 C304 125.5(3) . . ?
C308 C305 C304 115.5(3) . . ?
C305 C306 H30E 120.0 . . ?
C305 C306 H30F 120.0 . . ?
H30E C306 H30F 120.0 . . ?
C303 C307 H30G 109.5 . . ?
C303 C307 H30H 109.5 . . ?
H30G C307 H30H 109.5 . . ?
C303 C307 H30I 109.5 . . ?
H30G C307 H30I 109.5 . . ?
H30H C307 H30I 109.5 . . ?
N308 C308 C305 177.1(4) . . ?
N310 C309 N301 120.5(3) . . ?
N310 C309 S317 116.9(2) . . ?
N301 C309 S317 122.5(2) . . ?
C309 N310 C311 109.6(2) . . ?
C316 C311 C312 119.6(3) . . ?
C316 C311 N310 115.5(2) . . ?
C312 C311 N310 124.9(3) . . ?
C313 C312 C311 119.0(3) . . ?
C313 C312 H312 120.5 . . ?
C311 C312 H312 120.5 . . ?
C312 C313 C314 121.2(3) . . ?
C312 C313 H313 119.4 . . ?
C314 C313 H313 119.4 . . ?
O318 C314 C315 125.2(3) . . ?
O318 C314 C313 113.8(2) . . ?
C315 C314 C313 121.0(3) . . ?
C314 C315 C316 116.9(3) . . ?
C314 C315 H315 121.5 . . ?
C316 C315 H315 121.5 . . ?
C311 C316 C315 122.3(3) . . ?
C311 C316 S317 109.8(2) . . ?
C315 C316 S317 127.9(2) . . ?
C316 S317 C309 88.20(13) . . ?
C314 O318 C319 118.1(2) . . ?
O318 C319 C320 106.9(2) . . ?
O318 C319 H31A 110.3 . . ?
C320 C319 H31A 110.3 . . ?
O318 C319 H31B 110.3 . . ?
C320 C319 H31B 110.3 . . ?
H31A C319 H31B 108.6 . . ?
C319 C320 H32A 109.5 . . ?
C319 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C319 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 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
O1 C1 N1 C9 -2.1(4) . . . . ?
C2 C1 N1 C9 175.3(3) . . . . ?
O1 C1 C2 C3 92.7(3) . . . . ?
N1 C1 C2 C3 -84.7(3) . . . . ?
C1 C2 C3 C7 -52.2(3) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C7 C3 C4 C5 64.3(3) . . . . ?
C2 C3 C4 C5 -171.9(2) . . . . ?
C3 C4 C5 C6 -107.4(4) . . . . ?
C3 C4 C5 C8 70.8(4) . . . . ?
C1 N1 C9 N10 -179.2(3) . . . . ?
C1 N1 C9 S17 1.0(4) . . . . ?
N1 C9 N10 C11 179.4(3) . . . . ?
S17 C9 N10 C11 -0.7(3) . . . . ?
C9 N10 C11 C12 -179.8(3) . . . . ?
C9 N10 C11 C16 1.1(3) . . . . ?
N10 C11 C12 C13 -177.4(3) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 O18 178.7(3) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
O18 C14 C15 C16 -178.3(3) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C14 C15 C16 S17 178.3(2) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
N10 C11 C16 C15 177.8(3) . . . . ?
C12 C11 C16 S17 179.8(2) . . . . ?
N10 C11 C16 S17 -1.0(3) . . . . ?
C15 C16 S17 C9 -178.3(3) . . . . ?
C11 C16 S17 C9 0.5(2) . . . . ?
N10 C9 S17 C16 0.1(2) . . . . ?
N1 C9 S17 C16 180.0(2) . . . . ?
C15 C14 O18 C19 -0.8(4) . . . . ?
C13 C14 O18 C19 179.2(3) . . . . ?
C14 O18 C19 C20 -179.1(3) . . . . ?
O101 C101 N101 C109 -1.2(4) . . . . ?
C102 C101 N101 C109 178.6(3) . . . . ?
O101 C101 C102 C103 -1.7(4) . . . . ?
N101 C101 C102 C103 178.4(2) . . . . ?
C101 C102 C103 C107 -171.3(2) . . . . ?
C101 C102 C103 C104 65.8(3) . . . . ?
C102 C103 C104 C105 -179.1(2) . . . . ?
C107 C103 C104 C105 59.5(3) . . . . ?
C103 C104 C105 C106 -136.7(3) . . . . ?
C103 C104 C105 C108 42.5(4) . . . . ?
C101 N101 C109 N110 179.7(3) . . . . ?
C101 N101 C109 S117 -0.6(4) . . . . ?
N101 C109 N110 C111 178.4(2) . . . . ?
S117 C109 N110 C111 -1.4(3) . . . . ?
C109 N110 C111 C112 -177.0(3) . . . . ?
C109 N110 C111 C116 1.0(4) . . . . ?
N110 C111 C112 C113 179.3(3) . . . . ?
C116 C111 C112 C113 1.3(4) . . . . ?
C111 C112 C113 C114 -0.7(5) . . . . ?
C112 C113 C114 O118 180.0(3) . . . . ?
C112 C113 C114 C115 -0.4(5) . . . . ?
O118 C114 C115 C116 -179.5(3) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
C114 C115 C116 C111 -0.3(4) . . . . ?
C114 C115 C116 S117 -178.8(2) . . . . ?
N110 C111 C116 C115 -179.0(3) . . . . ?
C112 C111 C116 C115 -0.8(4) . . . . ?
N110 C111 C116 S117 -0.3(3) . . . . ?
C112 C111 C116 S117 177.9(2) . . . . ?
C115 C116 S117 C109 178.2(3) . . . . ?
C111 C116 S117 C109 -0.4(2) . . . . ?
N110 C109 S117 C116 1.1(2) . . . . ?
N101 C109 S117 C116 -178.7(2) . . . . ?
C115 C114 O118 C119 3.0(4) . . . . ?
C113 C114 O118 C119 -177.4(3) . . . . ?
C114 O118 C119 C120 171.8(2) . . . . ?
O201 C201 N201 C209 -3.1(5) . . . . ?
C202 C201 N201 C209 174.7(3) . . . . ?
O201 C201 C202 C203 -42.0(5) . . . . ?
N201 C201 C202 C203 140.2(3) . . . . ?
C201 C202 C203 C204 66.1(3) . . . . ?
C201 C202 C203 C207 -170.6(2) . . . . ?
C207 C203 C204 C205 62.1(4) . . . . ?
C202 C203 C204 C205 -176.6(3) . . . . ?
C203 C204 C205 C206 -128.2(4) . . . . ?
C203 C204 C205 C208 50.7(4) . . . . ?
C201 N201 C209 N210 -178.1(3) . . . . ?
C201 N201 C209 S217 0.3(4) . . . . ?
N201 C209 N210 C211 178.2(2) . . . . ?
S217 C209 N210 C211 -0.2(3) . . . . ?
C209 N210 C211 C216 -0.1(4) . . . . ?
C209 N210 C211 C212 179.5(3) . . . . ?
C216 C211 C212 C213 -1.2(4) . . . . ?
N210 C211 C212 C213 179.1(3) . . . . ?
C211 C212 C213 C214 1.4(4) . . . . ?
C212 C213 C214 O218 178.3(3) . . . . ?
C212 C213 C214 C215 -0.5(5) . . . . ?
O218 C214 C215 C216 -179.2(3) . . . . ?
C213 C214 C215 C216 -0.4(4) . . . . ?
C212 C211 C216 C215 0.2(5) . . . . ?
N210 C211 C216 C215 179.9(3) . . . . ?
C212 C211 C216 S217 -179.3(2) . . . . ?
N210 C211 C216 S217 0.4(3) . . . . ?
C214 C215 C216 C211 0.6(5) . . . . ?
C214 C215 C216 S217 -180.0(2) . . . . ?
C211 C216 S217 C209 -0.4(2) . . . . ?
C215 C216 S217 C209 -179.9(3) . . . . ?
N210 C209 S217 C216 0.4(2) . . . . ?
N201 C209 S217 C216 -178.1(2) . . . . ?
C215 C214 O218 C219 7.6(4) . . . . ?
C213 C214 O218 C219 -171.1(3) . . . . ?
C214 O218 C219 C220 172.2(3) . . . . ?
O301 C301 N301 C309 3.4(4) . . . . ?
C302 C301 N301 C309 -175.9(3) . . . . ?
O301 C301 C302 C303 -71.2(4) . . . . ?
N301 C301 C302 C303 108.0(3) . . . . ?
C301 C302 C303 C307 -61.1(3) . . . . ?
C301 C302 C303 C304 175.9(2) . . . . ?
C307 C303 C304 C305 64.1(3) . . . . ?
C302 C303 C304 C305 -172.5(3) . . . . ?
C303 C304 C305 C306 -102.5(4) . . . . ?
C303 C304 C305 C308 77.2(4) . . . . ?
C301 N301 C309 N310 175.5(3) . . . . ?
C301 N301 C309 S317 -4.5(4) . . . . ?
N301 C309 N310 C311 -179.0(2) . . . . ?
S317 C309 N310 C311 1.0(3) . . . . ?
C309 N310 C311 C316 -1.6(3) . . . . ?
C309 N310 C311 C312 178.2(3) . . . . ?
C316 C311 C312 C313 -0.8(4) . . . . ?
N310 C311 C312 C313 179.3(3) . . . . ?
C311 C312 C313 C314 -0.9(4) . . . . ?
C312 C313 C314 O318 -178.0(3) . . . . ?
C312 C313 C314 C315 2.0(4) . . . . ?
O318 C314 C315 C316 178.6(3) . . . . ?
C313 C314 C315 C316 -1.4(4) . . . . ?
C312 C311 C316 C315 1.4(4) . . . . ?
N310 C311 C316 C315 -178.7(3) . . . . ?
C312 C311 C316 S317 -178.3(2) . . . . ?
N310 C311 C316 S317 1.5(3) . . . . ?
C314 C315 C316 C311 -0.3(4) . . . . ?
C314 C315 C316 S317 179.4(2) . . . . ?
C311 C316 S317 C309 -0.8(2) . . . . ?
C315 C316 S317 C309 179.5(3) . . . . ?
N310 C309 S317 C316 -0.2(2) . . . . ?
N301 C309 S317 C316 179.9(2) . . . . ?
C315 C314 O318 C319 -1.3(4) . . . . ?
C313 C314 O318 C319 178.7(3) . . . . ?
C314 O318 C319 C320 -178.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N110 0.82(3) 2.19(4) 2.975(4) 161(3) .
N101 H101 N10 0.84(4) 2.13(4) 2.958(3) 169(3) .
N201 H201 N310 0.82(3) 2.18(3) 2.975(3) 164(3) .
N301 H301 N210 0.81(4) 2.22(4) 3.011(4) 164(3) .

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_hxqE104_0m
_database_code_depnum_ccdc_archive 'CCDC 1547314'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-08-16 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         'C43 H44 N4 O3 Rh, F6 P, C H2 Cl2'
_chemical_formula_sum            'C44 H46 Cl2 F6 N4 O3 P Rh'
_chemical_formula_weight         997.63

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.9931(5)
_cell_length_b                   13.7713(6)
_cell_length_c                   14.7325(6)
_cell_angle_alpha                89.480(1)
_cell_angle_beta                 67.088(1)
_cell_angle_gamma                79.592(1)
_cell_volume                     2199.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.6250
_cell_measurement_theta_max      27.5265

_exptl_crystal_description       nugget
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.87
_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                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            82467
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10124
_reflns_number_gt                9422
_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 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_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)+(0.0253P)²+1.6806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10124
_refine_ls_number_parameters     590
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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
Rh1 Rh 0.52994(2) 0.27304(2) 0.71331(2) 0.00827(3) Uani 1 1 d . . . . .
N1 N 0.61565(10) 0.21245(8) 0.80105(8) 0.0109(2) Uani 1 1 d . . . . .
C2 C 0.64263(12) 0.27807(10) 0.84910(10) 0.0116(2) Uani 1 1 d . . . . .
O3 O 0.70279(9) 0.23951(7) 0.90538(7) 0.01445(19) Uani 1 1 d . . . . .
C4 C 0.71564(13) 0.13749(10) 0.89077(10) 0.0141(3) Uani 1 1 d . . . . .
C5 C 0.77039(14) 0.06274(11) 0.93123(11) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.8088 0.0756 0.9742 0.023 Uiso 1 1 calc R U . . .
C6 C 0.76591(14) -0.03304(11) 0.90508(12) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.8030 -0.0869 0.9311 0.024 Uiso 1 1 calc R U . . .
C7 C 0.70882(13) -0.05378(11) 0.84174(11) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.65680(13) 0.02457(10) 0.80071(10) 0.0138(3) Uani 1 1 d . . . . .
H8 H 0.6197 0.0127 0.7565 0.017 Uiso 1 1 calc R U . . .
C9 C 0.66095(12) 0.11998(10) 0.82633(10) 0.0120(2) Uani 1 1 d . . . . .
C10 C 0.60635(12) 0.38155(10) 0.83827(10) 0.0120(2) Uani 1 1 d . . . . .
C11 C 0.54715(12) 0.39690(10) 0.77137(10) 0.0115(2) Uani 1 1 d . . . . .
C12 C 0.50168(13) 0.49445(10) 0.75900(10) 0.0141(3) Uani 1 1 d . . . . .
H12 H 0.4614 0.5080 0.7148 0.017 Uiso 1 1 calc R U . . .
C13 C 0.51521(14) 0.57248(10) 0.81168(11) 0.0182(3) Uani 1 1 d . . . . .
H13 H 0.4830 0.6386 0.8032 0.022 Uiso 1 1 calc R U . . .
C14 C 0.57481(14) 0.55510(11) 0.87611(11) 0.0187(3) Uani 1 1 d . . . . .
H14 H 0.5840 0.6092 0.9104 0.022 Uiso 1 1 calc R U . . .
C15 C 0.62096(13) 0.45896(11) 0.89050(10) 0.0154(3) Uani 1 1 d . . . . .
H15 H 0.6614 0.4462 0.9347 0.018 Uiso 1 1 calc R U . . .
C16 C 0.69487(15) -0.15878(11) 0.82072(13) 0.0227(3) Uani 1 1 d D U . . .
C17 C 0.7367(3) -0.18099(15) 0.70620(17) 0.0295(6) Uani 0.823(5) 1 d D U P A 1
H17A H 0.7291 -0.2487 0.6934 0.044 Uiso 0.823(5) 1 calc R U P A 1
H17B H 0.8228 -0.1738 0.6719 0.044 Uiso 0.823(5) 1 calc R U P A 1
H17C H 0.6842 -0.1343 0.6821 0.044 Uiso 0.823(5) 1 calc R U P A 1
C18 C 0.7740(4) -0.2396(4) 0.8534(4) 0.0259(9) Uani 0.823(5) 1 d D U P A 1
H18A H 0.7686 -0.3046 0.8308 0.039 Uiso 0.823(5) 1 calc R U P A 1
H18B H 0.7442 -0.2349 0.9256 0.039 Uiso 0.823(5) 1 calc R U P A 1
H18C H 0.8600 -0.2310 0.8247 0.039 Uiso 0.823(5) 1 calc R U P A 1
C19 C 0.5596(2) -0.16443(16) 0.8712(2) 0.0342(7) Uani 0.823(5) 1 d D U P A 1
H19A H 0.5478 -0.2299 0.8558 0.051 Uiso 0.823(5) 1 calc R U P A 1
H19B H 0.5108 -0.1135 0.8477 0.051 Uiso 0.823(5) 1 calc R U P A 1
H19C H 0.5329 -0.1535 0.9428 0.051 Uiso 0.823(5) 1 calc R U P A 1
N1' N 0.46313(10) 0.34192(8) 0.61646(8) 0.0103(2) Uani 1 1 d . . . . .
Cl1' Cl -0.02380(4) 0.99736(4) 0.64466(4) 0.04308(12) Uani 1 1 d . . . . .
Cl2' Cl 0.19518(4) 1.08526(4) 0.56020(4) 0.03492(10) Uani 1 1 d . . . . .
C2' C 0.54981(12) 0.35169(9) 0.53087(10) 0.0110(2) Uani 1 1 d . . . . .
O3' O 0.50743(9) 0.38877(7) 0.46255(7) 0.01287(19) Uani 1 1 d . . . . .
C4' C 0.37962(12) 0.40230(10) 0.51066(10) 0.0118(2) Uani 1 1 d . . . . .
C5' C 0.29110(13) 0.43502(11) 0.47377(10) 0.0154(3) Uani 1 1 d . . . . .
H5' H 0.3118 0.4526 0.4075 0.018 Uiso 1 1 calc R U . . .
C6' C 0.16913(13) 0.44069(10) 0.54005(10) 0.0151(3) Uani 1 1 d . . . . .
H6' H 0.1052 0.4628 0.5175 0.018 Uiso 1 1 calc R U . . .
C7' C 0.13623(12) 0.41532(10) 0.63851(10) 0.0120(2) Uani 1 1 d . . . . .
C8' C 0.22951(12) 0.38043(10) 0.67205(10) 0.0119(2) Uani 1 1 d . . . . .
H8' H 0.2100 0.3617 0.7379 0.014 Uiso 1 1 calc R U . . .
C9' C 0.35092(12) 0.37396(9) 0.60695(10) 0.0108(2) Uani 1 1 d . . . . .
C10' C 0.67731(12) 0.31971(10) 0.51546(10) 0.0116(2) Uani 1 1 d . . . . .
C11' C 0.69006(12) 0.27931(9) 0.60049(10) 0.0111(2) Uani 1 1 d . . . . .
C12' C 0.81006(13) 0.24371(10) 0.59299(11) 0.0149(3) Uani 1 1 d . . . . .
H12' H 0.8232 0.2161 0.6482 0.018 Uiso 1 1 calc R U . . .
C13' C 0.91109(13) 0.24827(11) 0.50512(11) 0.0186(3) Uani 1 1 d . . . . .
H13' H 0.9921 0.2237 0.5015 0.022 Uiso 1 1 calc R U . . .
C14' C 0.89551(13) 0.28809(11) 0.42276(11) 0.0187(3) Uani 1 1 d . . . . .
H14' H 0.9654 0.2905 0.3637 0.022 Uiso 1 1 calc R U . . .
C15' C 0.77742(13) 0.32433(11) 0.42720(10) 0.0155(3) Uani 1 1 d . . . . .
H15' H 0.7652 0.3515 0.3715 0.019 Uiso 1 1 calc R U . . .
C16' C 0.00176(13) 0.42450(11) 0.71080(10) 0.0140(3) Uani 1 1 d . . . . .
C17' C -0.02169(14) 0.49013(13) 0.80263(12) 0.0236(3) Uani 1 1 d . . . . .
H17D H -0.1081 0.4969 0.8484 0.035 Uiso 1 1 calc R U . . .
H17E H -0.0039 0.5556 0.7828 0.035 Uiso 1 1 calc R U . . .
H17F H 0.0320 0.4597 0.8352 0.035 Uiso 1 1 calc R U . . .
C18' C -0.08909(13) 0.47073(12) 0.66516(11) 0.0192(3) Uani 1 1 d . . . . .
H18D H -0.1738 0.4766 0.7142 0.029 Uiso 1 1 calc R U . . .
H18E H -0.0777 0.4286 0.6078 0.029 Uiso 1 1 calc R U . . .
H18F H -0.0738 0.5365 0.6443 0.029 Uiso 1 1 calc R U . . .
C19' C -0.02259(14) 0.32094(12) 0.74201(12) 0.0205(3) Uani 1 1 d . . . . .
H19D H -0.1083 0.3263 0.7890 0.031 Uiso 1 1 calc R U . . .
H19E H 0.0331 0.2916 0.7732 0.031 Uiso 1 1 calc R U . . .
H19F H -0.0082 0.2789 0.6837 0.031 Uiso 1 1 calc R U . . .
C1A C 0.40968(12) 0.10159(10) 0.71612(10) 0.0116(2) Uani 1 1 d . . . . .
O1A O 0.50468(9) 0.13169(7) 0.66578(7) 0.01207(18) Uani 1 1 d . . . . .
N2A N 0.31938(11) 0.16393(8) 0.79483(8) 0.0112(2) Uani 1 1 d . . . . .
N3A N 0.35236(11) 0.24977(8) 0.81741(8) 0.0107(2) Uani 1 1 d . . . . .
C4A C 0.25455(13) 0.29767(10) 0.89186(10) 0.0125(3) Uani 1 1 d . . . . .
C5A C 0.15646(13) 0.24462(11) 0.91811(10) 0.0153(3) Uani 1 1 d . . . . .
H5A H 0.0767 0.2639 0.9692 0.018 Uiso 1 1 calc R U . . .
C6A C 0.19762(13) 0.16114(11) 0.85673(10) 0.0143(3) Uani 1 1 d . . . . .
C7A C 0.39293(13) 0.00224(10) 0.69752(11) 0.0161(3) Uani 1 1 d . . . . .
H7A H 0.3242 -0.0229 0.7415 0.019 Uiso 1 1 calc R U . . .
C8A C 0.47598(14) -0.05246(11) 0.61764(11) 0.0183(3) Uani 1 1 d . . . . .
H8A H 0.5419 -0.0234 0.5751 0.022 Uiso 1 1 calc R U . . .
C9A C 0.47371(16) -0.15532(12) 0.58969(13) 0.0255(3) Uani 1 1 d . . . . .
H9AA H 0.4649 -0.1570 0.5264 0.038 Uiso 1 1 calc R U . . .
H9AB H 0.4039 -0.1778 0.6407 0.038 Uiso 1 1 calc R U . . .
H9AC H 0.5508 -0.1990 0.5836 0.038 Uiso 1 1 calc R U . . .
C10A C 0.25289(14) 0.39529(11) 0.93572(11) 0.0178(3) Uani 1 1 d . . . . .
H10A H 0.1879 0.4070 1.0024 0.027 Uiso 1 1 calc R U . . .
H10B H 0.2367 0.4478 0.8946 0.027 Uiso 1 1 calc R U . . .
H10C H 0.3330 0.3953 0.9390 0.027 Uiso 1 1 calc R U . . .
C11A C 0.12709(15) 0.08382(12) 0.85206(12) 0.0236(3) Uani 1 1 d . . . . .
H11A H 0.0402 0.1051 0.8963 0.035 Uiso 1 1 calc R U . . .
H11B H 0.1611 0.0215 0.8726 0.035 Uiso 1 1 calc R U . . .
H11C H 0.1336 0.0741 0.7842 0.035 Uiso 1 1 calc R U . . .
C1L C 0.13678(17) 0.97385(14) 0.57789(15) 0.0344(4) Uani 1 1 d . . . . .
H1LA H 0.1569 0.9401 0.5128 0.041 Uiso 1 1 calc R U . . .
H1LB H 0.1769 0.9292 0.6141 0.041 Uiso 1 1 calc R U . . .
C17B C 0.6489(18) -0.1726(8) 0.7523(12) 0.052(4) Uani 0.177(5) 1 d D U P A 2
H17G H 0.6460 -0.2427 0.7457 0.078 Uiso 0.177(5) 1 calc R U P A 2
H17H H 0.7020 -0.1521 0.6886 0.078 Uiso 0.177(5) 1 calc R U P A 2
H17I H 0.5655 -0.1330 0.7730 0.078 Uiso 0.177(5) 1 calc R U P A 2
C18B C 0.5813(12) -0.1717(8) 0.9365(10) 0.050(4) Uani 0.177(5) 1 d D U P A 2
H18G H 0.5494 -0.2318 0.9339 0.075 Uiso 0.177(5) 1 calc R U P A 2
H18H H 0.5138 -0.1140 0.9541 0.075 Uiso 0.177(5) 1 calc R U P A 2
H18I H 0.6171 -0.1763 0.9862 0.075 Uiso 0.177(5) 1 calc R U P A 2
C19B C 0.7992(13) -0.2264(15) 0.8342(15) 0.016(3) Uani 0.177(5) 1 d D U P A 2
H19G H 0.7896 -0.2952 0.8298 0.025 Uiso 0.177(5) 1 calc R U P A 2
H19H H 0.7988 -0.2107 0.8990 0.025 Uiso 0.177(5) 1 calc R U P A 2
H19I H 0.8776 -0.2177 0.7824 0.025 Uiso 0.177(5) 1 calc R U P A 2
P1 P 0.17777(4) 0.77003(3) 0.84699(3) 0.02332(9) Uani 1 1 d . . . . .
F1 F 0.17566(14) 0.70480(11) 0.93691(9) 0.0514(3) Uani 1 1 d . . . . .
F2 F 0.28290(11) 0.82114(11) 0.85716(9) 0.0480(3) Uani 1 1 d . . . . .
F3 F 0.17892(10) 0.83792(8) 0.75750(8) 0.0355(2) Uani 1 1 d . . . . .
F4 F 0.07300(10) 0.72069(9) 0.83612(9) 0.0393(3) Uani 1 1 d . . . . .
F5 F 0.28189(10) 0.68717(9) 0.77035(8) 0.0362(3) Uani 1 1 d . . . . .
F6 F 0.07412(11) 0.85482(9) 0.92299(9) 0.0439(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C11 1.9937(13) . ?
Rh1 C11' 2.0075(13) . ?
Rh1 N1 2.0319(11) . ?
Rh1 N1' 2.0417(11) . ?
Rh1 N3A 2.1645(11) . ?
Rh1 O1A 2.1851(9) . ?
N1 C2 1.3107(17) . ?
N1 C9 1.3980(17) . ?
C2 O3 1.3452(16) . ?
C2 C10 1.4392(19) . ?
O3 C4 1.3949(17) . ?
C4 C5 1.3767(19) . ?
C4 C9 1.3913(18) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3990(19) . ?
C7 C16 1.533(2) . ?
C8 C9 1.3852(19) . ?
C8 H8 0.9500 . ?
C10 C15 1.3952(19) . ?
C10 C11 1.4168(18) . ?
C11 C12 1.3941(19) . ?
C12 C13 1.400(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17B 1.353(10) . ?
C16 C19B 1.497(14) . ?
C16 C19 1.515(3) . ?
C16 C18 1.528(4) . ?
C16 C17 1.577(3) . ?
C16 C18B 1.752(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1' C2' 1.3097(17) . ?
N1' C9' 1.3988(16) . ?
Cl1' C1L 1.7570(19) . ?
Cl2' C1L 1.775(2) . ?
C2' O3' 1.3519(16) . ?
C2' C10' 1.4394(18) . ?
O3' C4' 1.3928(16) . ?
C4' C5' 1.3776(19) . ?
C4' C9' 1.3933(18) . ?
C5' C6' 1.395(2) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.4060(19) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.3995(18) . ?
C7' C16' 1.5305(19) . ?
C8' C9' 1.3839(19) . ?
C8' H8' 0.9500 . ?
C10' C15' 1.3953(19) . ?
C10' C11' 1.4171(18) . ?
C11' C12' 1.3951(19) . ?
C12' C13' 1.397(2) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.391(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.390(2) . ?
C14' H14' 0.9500 . ?
C15' H15' 0.9500 . ?
C16' C18' 1.5352(19) . ?
C16' C17' 1.536(2) . ?
C16' C19' 1.538(2) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C1A O1A 1.2358(17) . ?
C1A N2A 1.3996(17) . ?
C1A C7A 1.4616(19) . ?
N2A N3A 1.3940(15) . ?
N2A C6A 1.3958(17) . ?
N3A C4A 1.3213(17) . ?
C4A C5A 1.4207(19) . ?
C4A C10A 1.4905(19) . ?
C5A C6A 1.360(2) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.492(2) . ?
C7A C8A 1.333(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.487(2) . ?
C8A H8A 0.9500 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
P1 F1 1.5884(13) . ?
P1 F4 1.5917(11) . ?
P1 F5 1.5959(11) . ?
P1 F2 1.6053(11) . ?
P1 F6 1.6056(12) . ?
P1 F3 1.6065(12) . ?

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
C11 Rh1 C11' 87.17(5) . . ?
C11 Rh1 N1 80.91(5) . . ?
C11' Rh1 N1 92.88(5) . . ?
C11 Rh1 N1' 95.29(5) . . ?
C11' Rh1 N1' 80.62(5) . . ?
N1 Rh1 N1' 172.68(5) . . ?
C11 Rh1 N3A 102.14(5) . . ?
C11' Rh1 N3A 170.09(5) . . ?
N1 Rh1 N3A 91.97(4) . . ?
N1' Rh1 N3A 94.96(4) . . ?
C11 Rh1 O1A 173.81(5) . . ?
C11' Rh1 O1A 97.40(4) . . ?
N1 Rh1 O1A 94.63(4) . . ?
N1' Rh1 O1A 89.60(4) . . ?
N3A Rh1 O1A 73.59(4) . . ?
C2 N1 C9 106.01(11) . . ?
C2 N1 Rh1 113.55(9) . . ?
C9 N1 Rh1 140.40(9) . . ?
N1 C2 O3 114.61(12) . . ?
N1 C2 C10 118.99(12) . . ?
O3 C2 C10 126.40(12) . . ?
C2 O3 C4 104.21(10) . . ?
C5 C4 C9 122.97(13) . . ?
C5 C4 O3 128.64(13) . . ?
C9 C4 O3 108.39(11) . . ?
C4 C5 C6 115.70(13) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C5 C6 C7 123.05(13) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 119.14(13) . . ?
C8 C7 C16 118.35(13) . . ?
C6 C7 C16 122.40(13) . . ?
C9 C8 C7 118.11(13) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C4 121.00(12) . . ?
C8 C9 N1 132.20(12) . . ?
C4 C9 N1 106.78(12) . . ?
C15 C10 C11 122.96(13) . . ?
C15 C10 C2 124.90(13) . . ?
C11 C10 C2 112.06(12) . . ?
C12 C11 C10 117.27(12) . . ?
C12 C11 Rh1 128.14(10) . . ?
C10 C11 Rh1 114.45(10) . . ?
C11 C12 C13 120.10(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 121.30(13) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.21(13) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 118.16(13) . . ?
C14 C15 H15 120.9 . . ?
C10 C15 H15 120.9 . . ?
C17B C16 C19B 125.9(11) . . ?
C19 C16 C18 110.7(2) . . ?
C17B C16 C7 118.0(5) . . ?
C19B C16 C7 105.5(9) . . ?
C19 C16 C7 107.98(14) . . ?
C18 C16 C7 113.6(2) . . ?
C19 C16 C17 108.36(18) . . ?
C18 C16 C17 106.0(2) . . ?
C7 C16 C17 110.11(14) . . ?
C17B C16 C18B 107.2(9) . . ?
C19B C16 C18B 96.6(8) . . ?
C7 C16 C18B 97.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2' N1' C9' 106.30(11) . . ?
C2' N1' Rh1 113.26(9) . . ?
C9' N1' Rh1 139.96(9) . . ?
N1' C2' O3' 114.29(12) . . ?
N1' C2' C10' 119.67(12) . . ?
O3' C2' C10' 125.98(12) . . ?
C2' O3' C4' 104.27(10) . . ?
C5' C4' O3' 128.66(12) . . ?
C5' C4' C9' 122.82(13) . . ?
O3' C4' C9' 108.49(11) . . ?
C4' C5' C6' 115.67(12) . . ?
C4' C5' H5' 122.2 . . ?
C6' C5' H5' 122.2 . . ?
C5' C6' C7' 123.23(13) . . ?
C5' C6' H6' 118.4 . . ?
C7' C6' H6' 118.4 . . ?
C8' C7' C6' 119.03(13) . . ?
C8' C7' C16' 118.54(12) . . ?
C6' C7' C16' 122.43(12) . . ?
C9' C8' C7' 118.35(12) . . ?
C9' C8' H8' 120.8 . . ?
C7' C8' H8' 120.8 . . ?
C8' C9' C4' 120.86(12) . . ?
C8' C9' N1' 132.49(12) . . ?
C4' C9' N1' 106.65(11) . . ?
C15' C10' C11' 123.25(12) . . ?
C15' C10' C2' 124.94(13) . . ?
C11' C10' C2' 111.78(12) . . ?
C12' C11' C10' 116.65(12) . . ?
C12' C11' Rh1 128.69(10) . . ?
C10' C11' Rh1 114.51(9) . . ?
C11' C12' C13' 120.63(13) . . ?
C11' C12' H12' 119.7 . . ?
C13' C12' H12' 119.7 . . ?
C14' C13' C12' 121.35(13) . . ?
C14' C13' H13' 119.3 . . ?
C12' C13' H13' 119.3 . . ?
C15' C14' C13' 119.80(13) . . ?
C15' C14' H14' 120.1 . . ?
C13' C14' H14' 120.1 . . ?
C14' C15' C10' 118.32(13) . . ?
C14' C15' H15' 120.8 . . ?
C10' C15' H15' 120.8 . . ?
C7' C16' C18' 112.17(11) . . ?
C7' C16' C17' 109.46(12) . . ?
C18' C16' C17' 108.19(12) . . ?
C7' C16' C19' 109.00(11) . . ?
C18' C16' C19' 108.76(12) . . ?
C17' C16' C19' 109.23(12) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C16' C19' H19D 109.5 . . ?
C16' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C16' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
O1A C1A N2A 118.18(12) . . ?
O1A C1A C7A 121.54(12) . . ?
N2A C1A C7A 120.23(12) . . ?
C1A O1A Rh1 118.03(9) . . ?
N3A N2A C6A 110.24(11) . . ?
N3A N2A C1A 116.02(11) . . ?
C6A N2A C1A 133.71(12) . . ?
C4A N3A N2A 106.01(11) . . ?
C4A N3A Rh1 139.64(9) . . ?
N2A N3A Rh1 113.70(8) . . ?
N3A C4A C5A 110.36(12) . . ?
N3A C4A C10A 122.05(12) . . ?
C5A C4A C10A 127.55(13) . . ?
C6A C5A C4A 107.44(12) . . ?
C6A C5A H5A 126.3 . . ?
C4A C5A H5A 126.3 . . ?
C5A C6A N2A 105.95(12) . . ?
C5A C6A C11A 127.80(13) . . ?
N2A C6A C11A 126.20(13) . . ?
C8A C7A C1A 118.72(13) . . ?
C8A C7A H7A 120.6 . . ?
C1A C7A H7A 120.6 . . ?
C7A C8A C9A 125.26(14) . . ?
C7A C8A H8A 117.4 . . ?
C9A C8A H8A 117.4 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C10A H10A 109.5 . . ?
C4A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C4A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Cl1' C1L Cl2' 111.14(10) . . ?
Cl1' C1L H1LA 109.4 . . ?
Cl2' C1L H1LA 109.4 . . ?
Cl1' C1L H1LB 109.4 . . ?
Cl2' C1L H1LB 109.4 . . ?
H1LA C1L H1LB 108.0 . . ?
C16 C17B H17G 109.5 . . ?
C16 C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
C16 C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C16 C18B H18G 109.5 . . ?
C16 C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C16 C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C16 C19B H19G 109.5 . . ?
C16 C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C16 C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
F1 P1 F4 90.37(7) . . ?
F1 P1 F5 91.11(7) . . ?
F4 P1 F5 90.54(6) . . ?
F1 P1 F2 90.40(7) . . ?
F4 P1 F2 179.17(8) . . ?
F5 P1 F2 89.75(7) . . ?
F1 P1 F6 89.67(8) . . ?
F4 P1 F6 90.05(7) . . ?
F5 P1 F6 179.02(7) . . ?
F2 P1 F6 89.65(7) . . ?
F1 P1 F3 178.88(7) . . ?
F4 P1 F3 90.10(7) . . ?
F5 P1 F3 89.91(6) . . ?
F2 P1 F3 89.13(7) . . ?
F6 P1 F3 89.31(7) . . ?

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
C9 N1 C2 O3 0.10(16) . . . . ?
Rh1 N1 C2 O3 -178.08(9) . . . . ?
C9 N1 C2 C10 -179.57(12) . . . . ?
Rh1 N1 C2 C10 2.25(16) . . . . ?
N1 C2 O3 C4 0.24(15) . . . . ?
C10 C2 O3 C4 179.88(13) . . . . ?
C2 O3 C4 C5 -179.82(15) . . . . ?
C2 O3 C4 C9 -0.49(15) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
O3 C4 C5 C6 178.07(14) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 1.7(2) . . . . ?
C5 C6 C7 C16 -174.62(15) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C16 C7 C8 C9 174.88(13) . . . . ?
C7 C8 C9 C4 0.2(2) . . . . ?
C7 C8 C9 N1 -178.08(14) . . . . ?
C5 C4 C9 C8 1.3(2) . . . . ?
O3 C4 C9 C8 -178.11(12) . . . . ?
C5 C4 C9 N1 179.94(14) . . . . ?
O3 C4 C9 N1 0.56(15) . . . . ?
C2 N1 C9 C8 178.06(15) . . . . ?
Rh1 N1 C9 C8 -4.6(3) . . . . ?
C2 N1 C9 C4 -0.41(15) . . . . ?
Rh1 N1 C9 C4 176.98(11) . . . . ?
N1 C2 C10 C15 175.00(13) . . . . ?
O3 C2 C10 C15 -4.6(2) . . . . ?
N1 C2 C10 C11 -1.86(18) . . . . ?
O3 C2 C10 C11 178.51(12) . . . . ?
C15 C10 C11 C12 -0.4(2) . . . . ?
C2 C10 C11 C12 176.55(12) . . . . ?
C15 C10 C11 Rh1 -176.41(11) . . . . ?
C2 C10 C11 Rh1 0.53(15) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
Rh1 C11 C12 C13 175.31(11) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C10 0.4(2) . . . . ?
C11 C10 C15 C14 0.2(2) . . . . ?
C2 C10 C15 C14 -176.31(13) . . . . ?
C8 C7 C16 C17B 9.4(10) . . . . ?
C6 C7 C16 C17B -174.2(10) . . . . ?
C8 C7 C16 C19B 156.3(8) . . . . ?
C6 C7 C16 C19B -27.3(8) . . . . ?
C8 C7 C16 C19 -67.1(2) . . . . ?
C6 C7 C16 C19 109.3(2) . . . . ?
C8 C7 C16 C18 169.7(2) . . . . ?
C6 C7 C16 C18 -13.9(3) . . . . ?
C8 C7 C16 C17 51.0(2) . . . . ?
C6 C7 C16 C17 -132.57(17) . . . . ?
C8 C7 C16 C18B -104.7(6) . . . . ?
C6 C7 C16 C18B 71.7(6) . . . . ?
C9' N1' C2' O3' 0.57(15) . . . . ?
Rh1 N1' C2' O3' 174.21(8) . . . . ?
C9' N1' C2' C10' -176.82(11) . . . . ?
Rh1 N1' C2' C10' -3.19(15) . . . . ?
N1' C2' O3' C4' -0.96(15) . . . . ?
C10' C2' O3' C4' 176.24(12) . . . . ?
C2' O3' C4' C5' -177.37(14) . . . . ?
C2' O3' C4' C9' 0.95(14) . . . . ?
O3' C4' C5' C6' 179.72(13) . . . . ?
C9' C4' C5' C6' 1.6(2) . . . . ?
C4' C5' C6' C7' 0.1(2) . . . . ?
C5' C6' C7' C8' -1.5(2) . . . . ?
C5' C6' C7' C16' 178.44(13) . . . . ?
C6' C7' C8' C9' 1.1(2) . . . . ?
C16' C7' C8' C9' -178.84(12) . . . . ?
C7' C8' C9' C4' 0.6(2) . . . . ?
C7' C8' C9' N1' -179.19(13) . . . . ?
C5' C4' C9' C8' -2.0(2) . . . . ?
O3' C4' C9' C8' 179.53(12) . . . . ?
C5' C4' C9' N1' 177.78(13) . . . . ?
O3' C4' C9' N1' -0.65(14) . . . . ?
C2' N1' C9' C8' 179.86(14) . . . . ?
Rh1 N1' C9' C8' 9.0(2) . . . . ?
C2' N1' C9' C4' 0.07(14) . . . . ?
Rh1 N1' C9' C4' -170.82(11) . . . . ?
N1' C2' C10' C15' 178.57(13) . . . . ?
O3' C2' C10' C15' 1.5(2) . . . . ?
N1' C2' C10' C11' 0.49(18) . . . . ?
O3' C2' C10' C11' -176.57(12) . . . . ?
C15' C10' C11' C12' 0.4(2) . . . . ?
C2' C10' C11' C12' 178.53(12) . . . . ?
C15' C10' C11' Rh1 -175.59(11) . . . . ?
C2' C10' C11' Rh1 2.52(14) . . . . ?
C10' C11' C12' C13' -0.2(2) . . . . ?
Rh1 C11' C12' C13' 175.18(11) . . . . ?
C11' C12' C13' C14' 0.0(2) . . . . ?
C12' C13' C14' C15' 0.0(2) . . . . ?
C13' C14' C15' C10' 0.2(2) . . . . ?
C11' C10' C15' C14' -0.5(2) . . . . ?
C2' C10' C15' C14' -178.31(13) . . . . ?
C8' C7' C16' C18' 175.84(12) . . . . ?
C6' C7' C16' C18' -4.09(19) . . . . ?
C8' C7' C16' C17' 55.74(17) . . . . ?
C6' C7' C16' C17' -124.18(14) . . . . ?
C8' C7' C16' C19' -63.66(16) . . . . ?
C6' C7' C16' C19' 116.41(14) . . . . ?
N2A C1A O1A Rh1 5.81(15) . . . . ?
C7A C1A O1A Rh1 -171.64(10) . . . . ?
O1A C1A N2A N3A -8.28(17) . . . . ?
C7A C1A N2A N3A 169.21(11) . . . . ?
O1A C1A N2A C6A 169.49(13) . . . . ?
C7A C1A N2A C6A -13.0(2) . . . . ?
C6A N2A N3A C4A 0.87(14) . . . . ?
C1A N2A N3A C4A 179.15(11) . . . . ?
C6A N2A N3A Rh1 -171.78(8) . . . . ?
C1A N2A N3A Rh1 6.51(13) . . . . ?
N2A N3A C4A C5A -0.62(14) . . . . ?
Rh1 N3A C4A C5A 168.95(10) . . . . ?
N2A N3A C4A C10A -178.51(12) . . . . ?
Rh1 N3A C4A C10A -8.9(2) . . . . ?
N3A C4A C5A C6A 0.16(16) . . . . ?
C10A C4A C5A C6A 177.90(13) . . . . ?
C4A C5A C6A N2A 0.38(15) . . . . ?
C4A C5A C6A C11A -177.07(14) . . . . ?
N3A N2A C6A C5A -0.77(15) . . . . ?
C1A N2A C6A C5A -178.64(14) . . . . ?
N3A N2A C6A C11A 176.73(14) . . . . ?
C1A N2A C6A C11A -1.1(2) . . . . ?
O1A C1A C7A C8A -7.7(2) . . . . ?
N2A C1A C7A C8A 174.94(13) . . . . ?
C1A C7A C8A C9A 178.51(15) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.057

