# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1425256'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H18 N2 O9'
_chemical_formula_sum            'C14 H18 N2 O9'
_chemical_formula_weight         358.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6177(4)
_cell_length_b                   8.5331(3)
_cell_length_c                   17.2925(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.559(2)
_cell_angle_gamma                90
_cell_volume                     1615.37(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0665 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10468
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2277
_reflns_number_total             2830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.38200(10) 0.41576(12) 0.37269(7) 0.0284(3) Uani 1 1 d . . . . .
O2 O 0.56905(10) 0.17565(14) 0.42247(7) 0.0329(3) Uani 1 1 d . . . . .
O3 O 0.74699(10) 0.41633(13) 0.42199(7) 0.0319(3) Uani 1 1 d . . . . .
O4 O 0.66750(10) 0.68663(13) 0.30963(7) 0.0315(3) Uani 1 1 d . . . . .
O5 O 0.43347(10) 0.68068(13) 0.32449(7) 0.0314(3) Uani 1 1 d . . . . .
O6 O -0.04547(11) 0.29497(15) 0.17544(8) 0.0400(3) Uani 1 1 d . . . . .
O7 O -0.12106(12) 0.52851(18) 0.16454(11) 0.0633(5) Uani 1 1 d . . . . .
O8 O -0.01143(18) 0.6572(2) 0.05455(10) 0.0829(6) Uani 1 1 d . . . . .
O9 O 0.01118(11) 0.86595(15) 0.12891(8) 0.0406(3) Uani 1 1 d . . . . .
N1 N -0.03483(13) 0.43735(19) 0.18189(9) 0.0365(4) Uani 1 1 d . . . . .
N2 N 0.03169(14) 0.72849(19) 0.11872(10) 0.0404(4) Uani 1 1 d . . . . .
C1 C 0.28964(14) 0.48378(18) 0.31248(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.31859(14) 0.63079(19) 0.28592(10) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.23214(15) 0.7101(2) 0.22345(10) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.2507 0.8064 0.2053 0.035 Uiso 1 1 calc R . . . .
C4 C 0.11759(15) 0.6444(2) 0.18820(10) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.08858(14) 0.50237(19) 0.21448(10) 0.0292(4) Uani 1 1 d . . . . .
C6 C 0.17478(14) 0.42018(19) 0.27648(10) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.1554 0.3234 0.2936 0.033 Uiso 1 1 calc R . . . .
C7 C 0.36489(15) 0.25899(18) 0.39679(11) 0.0282(4) Uani 1 1 d . . . . .
H7A H 0.3466 0.1885 0.3502 0.034 Uiso 1 1 calc R . . . .
H7B H 0.2980 0.2552 0.4185 0.034 Uiso 1 1 calc R . . . .
C8 C 0.48223(16) 0.2133(2) 0.46137(11) 0.0323(4) Uani 1 1 d . . . . .
H8A H 0.5123 0.2992 0.4995 0.039 Uiso 1 1 calc R . . . .
H8B H 0.4692 0.1234 0.4918 0.039 Uiso 1 1 calc R . . . .
C9 C 0.69292(16) 0.1800(2) 0.47622(12) 0.0376(4) Uani 1 1 d . . . . .
H9A H 0.7430 0.1210 0.4515 0.045 Uiso 1 1 calc R . . . .
H9B H 0.6980 0.1285 0.5273 0.045 Uiso 1 1 calc R . . . .
C10 C 0.74412(18) 0.3424(2) 0.49502(11) 0.0394(5) Uani 1 1 d . . . . .
H10A H 0.6940 0.4033 0.5189 0.047 Uiso 1 1 calc R . . . .
H10B H 0.8261 0.3374 0.5346 0.047 Uiso 1 1 calc R . . . .
C11 C 0.79768(17) 0.5694(2) 0.43932(11) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.8826 0.5617 0.4739 0.044 Uiso 1 1 calc R . . . .
H11B H 0.7543 0.6279 0.4691 0.044 Uiso 1 1 calc R . . . .
C12 C 0.78919(16) 0.6547(2) 0.36210(12) 0.0352(4) Uani 1 1 d . . . . .
H12A H 0.8328 0.7531 0.3765 0.042 Uiso 1 1 calc R . . . .
H12B H 0.8299 0.5929 0.3318 0.042 Uiso 1 1 calc R . . . .
C13 C 0.61325(15) 0.81590(19) 0.33569(11) 0.0314(4) Uani 1 1 d . . . . .
H13A H 0.6477 0.9131 0.3242 0.038 Uiso 1 1 calc R . . . .
H13B H 0.6290 0.8097 0.3943 0.038 Uiso 1 1 calc R . . . .
C14 C 0.47868(15) 0.81207(19) 0.29056(11) 0.0329(4) Uani 1 1 d . . . . .
H14A H 0.4406 0.9087 0.2990 0.039 Uiso 1 1 calc R . . . .
H14B H 0.4622 0.7978 0.2322 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3507(18) . ?
O1 C7 1.4346(19) . ?
O2 C8 1.424(2) . ?
O2 C9 1.429(2) . ?
O3 C10 1.422(2) . ?
O3 C11 1.423(2) . ?
O4 C12 1.427(2) . ?
O4 C13 1.417(2) . ?
O5 C2 1.3458(19) . ?
O5 C14 1.4434(19) . ?
O6 N1 1.2225(19) . ?
O7 N1 1.2238(19) . ?
O8 N2 1.217(2) . ?
O9 N2 1.221(2) . ?
N1 C5 1.463(2) . ?
N2 C4 1.467(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.381(2) . ?
C2 C3 1.381(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C4 C5 1.375(2) . ?
C5 C6 1.388(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.496(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.495(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 118.23(12) . . ?
C8 O2 C9 113.93(14) . . ?
C10 O3 C11 110.57(13) . . ?
C13 O4 C12 113.46(13) . . ?
C2 O5 C14 118.67(13) . . ?
O6 N1 O7 124.05(15) . . ?
O6 N1 C5 117.92(14) . . ?
O7 N1 C5 118.02(15) . . ?
O8 N2 O9 124.83(16) . . ?
O8 N2 C4 117.52(16) . . ?
O9 N2 C4 117.62(15) . . ?
O1 C1 C2 114.68(13) . . ?
O1 C1 C6 125.25(15) . . ?
C6 C1 C2 120.07(15) . . ?
O5 C2 C1 115.07(14) . . ?
O5 C2 C3 124.98(15) . . ?
C3 C2 C1 119.93(15) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.11(16) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 N2 116.95(15) . . ?
C5 C4 N2 121.79(15) . . ?
C5 C4 C3 121.16(15) . . ?
C4 C5 N1 121.60(15) . . ?
C4 C5 C6 120.49(15) . . ?
C6 C5 N1 117.82(15) . . ?
C1 C6 C5 119.23(15) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 H7A 110.5 . . ?
O1 C7 H7B 110.5 . . ?
O1 C7 C8 106.23(13) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
O2 C8 C7 108.59(14) . . ?
O2 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O2 C9 H9A 108.8 . . ?
O2 C9 H9B 108.8 . . ?
O2 C9 C10 113.87(14) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
O3 C10 C9 110.05(15) . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O3 C11 H11A 109.4 . . ?
O3 C11 H11B 109.4 . . ?
O3 C11 C12 111.09(14) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
O4 C12 C11 114.58(14) . . ?
O4 C12 H12A 108.6 . . ?
O4 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O4 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
O4 C13 C14 108.40(14) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
O5 C14 C13 105.31(13) . . ?
O5 C14 H14A 110.7 . . ?
O5 C14 H14B 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?

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 O5 0.0(2) . . . . ?
O1 C1 C2 C3 178.70(14) . . . . ?
O1 C1 C6 C5 -179.39(15) . . . . ?
O1 C7 C8 O2 -77.00(16) . . . . ?
O2 C9 C10 O3 -63.2(2) . . . . ?
O3 C11 C12 O4 64.9(2) . . . . ?
O4 C13 C14 O5 71.02(17) . . . . ?
O5 C2 C3 C4 179.09(15) . . . . ?
O6 N1 C5 C4 146.66(17) . . . . ?
O6 N1 C5 C6 -36.8(2) . . . . ?
O7 N1 C5 C4 -35.0(2) . . . . ?
O7 N1 C5 C6 141.54(18) . . . . ?
O8 N2 C4 C3 123.5(2) . . . . ?
O8 N2 C4 C5 -52.9(3) . . . . ?
O9 N2 C4 C3 -54.6(2) . . . . ?
O9 N2 C4 C5 128.93(18) . . . . ?
N1 C5 C6 C1 -175.53(14) . . . . ?
N2 C4 C5 N1 -8.3(2) . . . . ?
N2 C4 C5 C6 175.31(15) . . . . ?
C1 O1 C7 C8 177.97(13) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 O5 C14 C13 -168.30(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C3 C4 N2 -176.27(15) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 N1 175.40(15) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 1.0(2) . . . . ?
C6 C1 C2 O5 -179.21(14) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C7 O1 C1 C2 -173.13(13) . . . . ?
C7 O1 C1 C6 6.1(2) . . . . ?
C8 O2 C9 C10 -77.36(19) . . . . ?
C9 O2 C8 C7 160.65(13) . . . . ?
C10 O3 C11 C12 -174.02(15) . . . . ?
C11 O3 C10 C9 -178.82(15) . . . . ?
C12 O4 C13 C14 -165.20(13) . . . . ?
C13 O4 C12 C11 78.43(18) . . . . ?
C14 O5 C2 C1 167.50(14) . . . . ?
C14 O5 C2 C3 -11.1(2) . . . . ?

_olex2_submission_original_sample_id 2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1
_database_code_depnum_ccdc_archive 'CCDC 1425257'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C28 H30 N6 O11), 2(C3 H6 O), 1.8(H2 O), 0.2(O)'
_chemical_formula_sum            'C62 H75.60 N12 O26'
_chemical_formula_weight         1404.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H30 N6 O11 Na1 F1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.41305(15)
_cell_length_b                   23.7285(2)
_cell_length_c                   18.50903(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.2966(9)
_cell_angle_gamma                90
_cell_volume                     6740.38(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10473
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.2966
_cell_measurement_theta_min      3.0336
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2958
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1771
_exptl_crystal_size_mid          0.1524
_exptl_crystal_size_min          0.0951
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22369
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   18.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.9459   57.0000   30.0000 160

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   16.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   15.0000  -60.0000 152

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00   96.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000  -60.0000 142

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00  104.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000    0.0000 150

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   94.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -45.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   91.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   86.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  172.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  125.0000 -150.0000 156
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0364006000
_diffrn_orient_matrix_UB_12      0.0601343000
_diffrn_orient_matrix_UB_13      0.0113264000
_diffrn_orient_matrix_UB_21      0.0629776000
_diffrn_orient_matrix_UB_22      -0.0209873000
_diffrn_orient_matrix_UB_23      0.0638711000
_diffrn_orient_matrix_UB_31      0.0692259000
_diffrn_orient_matrix_UB_32      -0.0124839000
_diffrn_orient_matrix_UB_33      -0.0527306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10022
_reflns_number_total             11832
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         11832
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+4.7689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1758
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C25D-C26D
 1.52 with sigma of 0.02
 O9D-C25D
 1.42 with sigma of 0.02
 O8D-C23D
 1.42 with sigma of 0.02
 O8D-C22D
 1.42 with sigma of 0.02
 C28A-C27A
 1.52 with sigma of 0.01
 O7A-C21A = O7A-C21C = O8A-C22A = O8C-C22C = O8A-C23A = O8C-C23C = O9C-C24C =
 O9A-C24A = O9C-C25C = C25C-C26C = O9A-C25A = O10C-C26C = O10A-C26A = O10C-C27C
 = O10A-C27A = O11A-C28A = O11A-C28C
 1.42 with sigma of 0.01
 C21C-C22C = C22A-C21A = C24C-C23C = C24A-C23A = C25C-C26C = C25A-C26A = C27A-
 C28A = C28C-C27C
 1.52 with sigma of 0.01
 H7SC-H29A_$1
 2.1 with sigma of 0.01
 H27D-H29C_$2
 2.05 with sigma of 0.02
 O7B-O14
 2.8 with sigma of 0.01
 O11B-C28D = O11B-C28B
 1.42 with sigma of 0.02
 O11B-O14
 2.8 with sigma of 0.02
 O14-O11B
 2.8 with sigma of 0.01
3. Rigid bond restraints
 C36, O16, C32, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, O17, C35, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8A \\sim O9A \\sim O10A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A
\\sim C26A \\sim C27A \\sim C28A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O8C \\sim O9C \\sim O10C \\sim C21C \\sim C22C \\sim C23C \\sim C24C \\sim C25C
\\sim C26C \\sim C27C \\sim C28C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C35 \\sim C32: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
C37 \\sim C34: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
O17 \\sim O16: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
O8B \\sim O9B \\sim O10B \\sim C21B \\sim C22B \\sim H80A \\sim H80B \\sim C23B
\\sim H82A \\sim H82B \\sim C24B \\sim H83A \\sim H83B \\sim C25B \\sim H85A
\\sim H85B \\sim C26B \\sim H86A \\sim H86B \\sim C27B \\sim H88A \\sim H88B
\\sim C28B \\sim H89A \\sim H89B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O8D \\sim O9D \\sim O10D \\sim C21D \\sim H21D \\sim C22D \\sim H22C \\sim H22D
\\sim C23D \\sim H23C \\sim H23D \\sim C24D \\sim H24C \\sim H24D \\sim C25D
\\sim H25C \\sim H25D \\sim C26D \\sim H26C \\sim H26D \\sim C27D \\sim H27C
\\sim H27D \\sim C28D \\sim H28C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C28D) = Uanis(C28B)
Uanis(C21B) = Uanis(C21D)
Uanis(C28C) = Uanis(C28A)
Uanis(C27D) = Uanis(C27B)
Uanis(O14) = Uanis(O13)
5. Others
 Fixed Sof: O8C(0.4) O9C(0.4) O10C(0.4) C21C(0.4) H21A(0.4) H21B(0.4)
 C22C(0.4) H22A(0.4) H22B(0.4) C23C(0.4) H23A(0.4) H23B(0.4) C24C(0.4)
 H24A(0.4) H24B(0.4) C25C(0.4) H25A(0.4) H25B(0.4) C26C(0.4) H26A(0.4)
 H26B(0.4) C27C(0.4) H27A(0.4) H27B(0.4) C28C(0.4) H28A(0.4) H28B(0.4) O8D(0.2)
 O9D(0.2) O10D(0.2) C21D(0.2) H21C(0.2) H21D(0.2) C22D(0.2) H22C(0.2) H22D(0.2)
 C23D(0.2) H23C(0.2) H23D(0.2) C24D(0.2) H24C(0.2) H24D(0.2) C25D(0.2)
 H25C(0.2) H25D(0.2) C26D(0.2) H26C(0.2) H26D(0.2) C27D(0.2) H27C(0.2)
 H27D(0.2) C28D(0.2) H28C(0.2) H28D(0.2) O17(0.5) C35(0.5) H35C(0.5) H35D(0.5)
 H35E(0.5) C37(0.5) H37C(0.5) H37D(0.5) H37E(0.5) O8A(0.6) O8B(0.8) O9A(0.6)
 O9B(0.8) O10A(0.6) O10B(0.8) O13(0.8) H10A(0.8) H10B(0.8) O16(0.5) C21A(0.6)
 H34A(0.6) H34B(0.6) C21B(0.8) H79A(0.8) H79B(0.8) C22A(0.6) H35A(0.6)
 H35B(0.6) C22B(0.8) H80A(0.8) H80B(0.8) C23A(0.6) H37A(0.6) H37B(0.6)
 C23B(0.8) H82A(0.8) H82B(0.8) C24A(0.6) H38A(0.6) H38B(0.6) C24B(0.8)
 H83A(0.8) H83B(0.8) C25A(0.6) H40A(0.6) H40B(0.6) C25B(0.8) H85A(0.8)
 H85B(0.8) C26A(0.6) H41A(0.6) H41B(0.6) C26B(0.8) H86A(0.8) H86B(0.8)
 C27A(0.6) H43A(0.6) H43B(0.6) C27B(0.8) H88A(0.8) H88B(0.8) C28A(0.6)
 H44A(0.6) H44B(0.6) C28B(0.8) H89A(0.8) H89B(0.8) C32(0.5) H7SA(0.5) H7SB(0.5)
 H7SC(0.5) C34(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) O14(0.2)
6.a Free rotating group:
 O12(H12A,H12B), O13(H10A,H10B)
6.b Secondary CH2 refined with riding coordinates:
 C21C(H21A,H21B), C22C(H22A,H22B), C23C(H23A,H23B), C24C(H24A,H24B), C25C(H25A,
 H25B), C26C(H26A,H26B), C27C(H27A,H27B), C28C(H28A,H28B), C21D(H21C,H21D),
 C22D(H22C,H22D), C23D(H23C,H23D), C24D(H24C,H24D), C25D(H25C,H25D), C26D(H26C,
 H26D), C27D(H27C,H27D), C28D(H28C,H28D), C21A(H34A,H34B), C21B(H79A,H79B),
 C22A(H35A,H35B), C22B(H80A,H80B), C23A(H37A,H37B), C23B(H82A,H82B), C24A(H38A,
 H38B), C24B(H83A,H83B), C25A(H40A,H40B), C25B(H85A,H85B), C26A(H41A,H41B),
 C26B(H86A,H86B), C27A(H43A,H43B), C27B(H88A,H88B), C28A(H44A,H44B), C28B(H89A,
 H89B)
6.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N2A(H2A), N4A(H4A), C4A(H4AA), C5A(H5A), C7A(H7A), C8A(H8A),
 C10A(H10C), C11A(H11A), C13A(H13A), C14A(H14A), C17A(H17A), C20A(H20A),
 N2B(H2B), N3B(H3B), N4B(H4B), C4B(H4BA), C5B(H5B), C7B(H7B), C8B(H8B),
 C10B(H10D), C11B(H11B), C13B(H13B), C14B(H14B), C17B(H17B), C20B(H20B)
6.d Idealised Me refined as rotating group:
 C35(H35C,H35D,H35E), C37(H37C,H37D,H37E), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H7SA,H7SB,H7SC), C34(H8SA,H8SB,H8SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.24299(14) 0.36099(8) 0.33434(9) 0.0458(5) Uani 1 1 d . . . . .
O2A O 0.31604(10) 0.58777(7) 0.28002(9) 0.0326(4) Uani 1 1 d . . . . .
O3A O 0.06968(15) 0.16668(8) 0.08722(12) 0.0532(5) Uani 1 1 d . . . . .
O4A O 0.09528(15) 0.21048(9) -0.01116(11) 0.0537(5) Uani 1 1 d . . . . .
O5A O 0.34634(15) 0.80232(9) 0.03161(11) 0.0534(5) Uani 1 1 d . . . . .
O6A O 0.4849(2) 0.81499(13) 0.04950(16) 0.1008(13) Uani 1 1 d . . . . .
O7A O 0.28898(11) 0.44827(7) 0.57004(9) 0.0351(4) Uani 1 1 d D . . . .
O11A O 0.40227(12) 0.53097(7) 0.58344(9) 0.0351(4) Uani 1 1 d D . . . .
N1A N 0.30618(13) 0.44472(9) 0.30747(10) 0.0346(4) Uani 1 1 d . . . . .
H1A H 0.3193 0.4653 0.2718 0.041 Uiso 1 1 calc R . . . .
N2A N 0.25472(13) 0.38605(8) 0.21605(10) 0.0324(4) Uani 1 1 d . . . . .
H2A H 0.2734 0.4122 0.1893 0.039 Uiso 1 1 calc R . . . .
N3A N 0.42843(13) 0.53064(8) 0.32325(10) 0.0313(4) Uani 1 1 d . . . . .
H3A H 0.486(2) 0.5244(13) 0.3208(16) 0.042(8) Uiso 1 1 d . . . . .
N4A N 0.45387(12) 0.60176(8) 0.24504(10) 0.0286(4) Uani 1 1 d . . . . .
H4A H 0.5058 0.5882 0.2498 0.034 Uiso 1 1 calc R . . . .
N5A N 0.09928(15) 0.20702(9) 0.05568(13) 0.0420(5) Uani 1 1 d . . . . .
N6A N 0.41822(19) 0.78970(10) 0.06048(13) 0.0518(7) Uani 1 1 d . . . . .
C1A C 0.26609(15) 0.39456(10) 0.29011(12) 0.0305(5) Uani 1 1 d . . . . .
C2A C 0.39357(14) 0.57465(9) 0.28266(11) 0.0261(4) Uani 1 1 d . . . . .
C3A C 0.21632(15) 0.33978(10) 0.18028(12) 0.0299(5) Uani 1 1 d . . . . .
C4A C 0.19430(16) 0.28962(10) 0.21410(13) 0.0355(5) Uani 1 1 d . . . . .
H4AA H 0.2049 0.2858 0.2641 0.043 Uiso 1 1 calc R . . . .
C5A C 0.15678(17) 0.24579(10) 0.17280(14) 0.0375(5) Uani 1 1 d . . . . .
H5A H 0.1424 0.2123 0.1948 0.045 Uiso 1 1 calc R . . . .
C6A C 0.14083(16) 0.25234(10) 0.09860(14) 0.0349(5) Uani 1 1 d . . . . .
C7A C 0.16334(17) 0.30126(10) 0.06392(13) 0.0366(5) Uani 1 1 d . . . . .
H7A H 0.1534 0.3046 0.0138 0.044 Uiso 1 1 calc R . . . .
C8A C 0.20061(16) 0.34463(10) 0.10488(13) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.2156 0.3777 0.0822 0.040 Uiso 1 1 calc R . . . .
C9A C 0.44095(14) 0.64851(10) 0.20015(11) 0.0281(5) Uani 1 1 d . . . . .
C10A C 0.35910(15) 0.66565(10) 0.16825(12) 0.0293(5) Uani 1 1 d . . . . .
H10C H 0.3094 0.6458 0.1776 0.035 Uiso 1 1 calc R . . . .
C11A C 0.35228(16) 0.71210(10) 0.12295(12) 0.0323(5) Uani 1 1 d . . . . .
H11A H 0.2981 0.7237 0.1018 0.039 Uiso 1 1 calc R . . . .
C12A C 0.42685(18) 0.74117(11) 0.10948(13) 0.0382(6) Uani 1 1 d . . . . .
C13A C 0.50825(18) 0.72530(12) 0.14037(14) 0.0446(6) Uani 1 1 d . . . . .
H13A H 0.5576 0.7455 0.1308 0.054 Uiso 1 1 calc R . . . .
C14A C 0.51516(16) 0.67897(11) 0.18561(13) 0.0373(5) Uani 1 1 d . . . . .
H14A H 0.5696 0.6679 0.2066 0.045 Uiso 1 1 calc R . . . .
C15A C 0.32820(15) 0.46609(10) 0.37744(12) 0.0301(5) Uani 1 1 d . . . . .
C16A C 0.38829(15) 0.51019(10) 0.38485(12) 0.0292(5) Uani 1 1 d . . . . .
C17A C 0.41354(15) 0.53272(10) 0.45290(13) 0.0307(5) Uani 1 1 d . . . . .
H17A H 0.4534 0.5622 0.4571 0.037 Uiso 1 1 calc R . . . .
C18A C 0.38037(15) 0.51192(10) 0.51444(12) 0.0301(5) Uani 1 1 d . . . . .
C19A C 0.31929(15) 0.46794(10) 0.50697(12) 0.0299(5) Uani 1 1 d . . . . .
C20A C 0.29286(15) 0.44556(10) 0.43967(13) 0.0317(5) Uani 1 1 d . . . . .
H20A H 0.2516 0.4169 0.4355 0.038 Uiso 1 1 calc R . . . .
O8C O 0.1999(4) 0.4209(3) 0.6900(4) 0.0635(15) Uani 0.4 1 d D U P A 2
O9C O 0.2656(6) 0.5183(3) 0.7778(4) 0.074(2) Uani 0.4 1 d D U P A 2
O10C O 0.3652(4) 0.5968(2) 0.6985(3) 0.0655(16) Uani 0.4 1 d D U P A 2
C21C C 0.2013(7) 0.4281(9) 0.5639(9) 0.040(5) Uani 0.4 1 d D U P A 2
H21A H 0.2013 0.3874 0.5594 0.049 Uiso 0.4 1 calc R . P A 2
H21B H 0.1701 0.4436 0.5205 0.049 Uiso 0.4 1 calc R . P A 2
C22C C 0.1559(8) 0.4447(5) 0.6290(6) 0.041(3) Uani 0.4 1 d D U P A 2
H22A H 0.1553 0.4855 0.6337 0.049 Uiso 0.4 1 calc R . P A 2
H22B H 0.0961 0.4315 0.6236 0.049 Uiso 0.4 1 calc R . P A 2
C23C C 0.1677(6) 0.4381(5) 0.7576(4) 0.068(3) Uani 0.4 1 d D U P A 2
H23A H 0.1990 0.4174 0.7970 0.082 Uiso 0.4 1 calc R . P A 2
H23B H 0.1067 0.4279 0.7565 0.082 Uiso 0.4 1 calc R . P A 2
C24C C 0.1768(8) 0.5007(6) 0.7733(10) 0.069(5) Uani 0.4 1 d D U P A 2
H24A H 0.1437 0.5217 0.7352 0.083 Uiso 0.4 1 calc R . P A 2
H24B H 0.1528 0.5091 0.8188 0.083 Uiso 0.4 1 calc R . P A 2
C25C C 0.2783(8) 0.5756(5) 0.7946(5) 0.082(4) Uani 0.4 1 d D U P A 2
H25A H 0.2742 0.5814 0.8460 0.098 Uiso 0.4 1 calc R . P A 2
H25B H 0.2332 0.5978 0.7680 0.098 Uiso 0.4 1 calc R . P A 2
C26C C 0.3645(8) 0.5942(6) 0.7754(5) 0.084(5) Uani 0.4 1 d D U P A 2
H26A H 0.3778 0.6310 0.7962 0.101 Uiso 0.4 1 calc R . P A 2
H26B H 0.4089 0.5680 0.7952 0.101 Uiso 0.4 1 calc R . P A 2
C27C C 0.4493(7) 0.5969(5) 0.6733(7) 0.060(3) Uani 0.4 1 d D U P A 2
H27A H 0.4850 0.5676 0.6975 0.071 Uiso 0.4 1 calc R . P A 2
H27B H 0.4776 0.6329 0.6835 0.071 Uiso 0.4 1 calc R . P A 2
C28C C 0.438(2) 0.5864(7) 0.5920(8) 0.0362(7) Uani 0.4 1 d D U P A 2
H28A H 0.3996 0.6140 0.5678 0.043 Uiso 0.4 1 calc R . P A 2
H28B H 0.4943 0.5883 0.5718 0.043 Uiso 0.4 1 calc R . P A 2
O1B O 0.31016(11) 0.48037(7) 0.13027(10) 0.0374(4) Uani 1 1 d . . . . .
O2B O 0.03497(13) 0.51058(11) 0.31357(11) 0.0569(6) Uani 1 1 d . . . . .
O3B O 0.73693(13) 0.53618(12) 0.06653(11) 0.0600(6) Uani 1 1 d . . . . .
O4B O 0.71981(15) 0.62249(12) 0.03294(14) 0.0701(7) Uani 1 1 d . . . . .
O5B O 0.06856(18) 0.60627(11) 0.66511(11) 0.0642(6) Uani 1 1 d . . . . .
O6B O 0.17827(15) 0.66107(12) 0.66051(12) 0.0671(7) Uani 1 1 d . . . . .
O7B O -0.00440(11) 0.40084(7) -0.00771(9) 0.0345(4) Uani 1 1 d D . . . .
O11B O -0.06481(10) 0.38164(7) 0.11951(9) 0.0331(4) Uani 1 1 d D . . . .
N1B N 0.19763(13) 0.54068(9) 0.09994(11) 0.0309(4) Uani 1 1 d . . . . .
H1B H 0.186(2) 0.5669(15) 0.0733(17) 0.044(9) Uiso 1 1 d . . . . .
N2B N 0.33084(13) 0.56005(8) 0.06286(11) 0.0315(4) Uani 1 1 d . . . . .
H2B H 0.3024 0.5861 0.0387 0.038 Uiso 1 1 calc R . . . .
N3B N 0.13897(13) 0.51953(9) 0.23430(10) 0.0334(4) Uani 1 1 d . . . . .
H3B H 0.1895 0.5338 0.2298 0.040 Uiso 1 1 calc R . . . .
N4B N 0.16140(12) 0.55885(8) 0.34676(10) 0.0306(4) Uani 1 1 d . . . . .
H4B H 0.2088 0.5703 0.3305 0.037 Uiso 1 1 calc R . . . .
N5B N 0.69040(15) 0.57682(12) 0.04992(12) 0.0472(6) Uani 1 1 d . . . . .
N6B N 0.12721(16) 0.62606(11) 0.63313(12) 0.0449(5) Uani 1 1 d . . . . .
C1B C 0.28180(15) 0.52366(9) 0.09942(12) 0.0285(5) Uani 1 1 d . . . . .
C2B C 0.10539(15) 0.52805(10) 0.29913(13) 0.0325(5) Uani 1 1 d . . . . .
C3B C 0.42067(15) 0.56051(10) 0.05959(12) 0.0308(5) Uani 1 1 d . . . . .
C4B C 0.47686(16) 0.52119(11) 0.09419(13) 0.0357(5) Uani 1 1 d . . . . .
H4BA H 0.4550 0.4917 0.1202 0.043 Uiso 1 1 calc R . . . .
C5B C 0.56574(17) 0.52626(12) 0.08969(13) 0.0391(6) Uani 1 1 d . . . . .
H5B H 0.6041 0.5000 0.1121 0.047 Uiso 1 1 calc R . . . .
C6B C 0.59686(16) 0.57100(12) 0.05143(13) 0.0388(6) Uani 1 1 d . . . . .
C7B C 0.54203(17) 0.60982(11) 0.01531(14) 0.0392(6) Uani 1 1 d . . . . .
H7B H 0.5645 0.6390 -0.0108 0.047 Uiso 1 1 calc R . . . .
C8B C 0.45334(17) 0.60466(10) 0.01858(14) 0.0369(5) Uani 1 1 d . . . . .
H8B H 0.4153 0.6300 -0.0060 0.044 Uiso 1 1 calc R . . . .
C9B C 0.14954(14) 0.57328(9) 0.41768(12) 0.0288(5) Uani 1 1 d . . . . .
C10B C 0.07909(17) 0.55585(11) 0.45478(14) 0.0384(6) Uani 1 1 d . . . . .
H10D H 0.0362 0.5328 0.4317 0.046 Uiso 1 1 calc R . . . .
C11B C 0.07313(18) 0.57277(11) 0.52551(14) 0.0394(6) Uani 1 1 d . . . . .
H11B H 0.0265 0.5610 0.5503 0.047 Uiso 1 1 calc R . . . .
C12B C 0.13648(16) 0.60707(11) 0.55924(13) 0.0356(5) Uani 1 1 d . . . . .
C13B C 0.20699(17) 0.62463(13) 0.52448(14) 0.0426(6) Uani 1 1 d . . . . .
H13B H 0.2494 0.6477 0.5481 0.051 Uiso 1 1 calc R . . . .
C14B C 0.21362(15) 0.60750(12) 0.45404(14) 0.0374(5) Uani 1 1 d . . . . .
H14B H 0.2613 0.6188 0.4303 0.045 Uiso 1 1 calc R . . . .
C15B C 0.13038(14) 0.49983(9) 0.10698(12) 0.0285(5) Uani 1 1 d . . . . .
C16B C 0.09967(14) 0.48997(10) 0.17426(12) 0.0294(5) Uani 1 1 d . . . . .
C17B C 0.03358(15) 0.44988(10) 0.17879(13) 0.0310(5) Uani 1 1 d . . . . .
H17B H 0.0122 0.4424 0.2232 0.037 Uiso 1 1 calc R . . . .
C18B C 0.00014(14) 0.42146(10) 0.11678(12) 0.0289(5) Uani 1 1 d . . . . .
C19B C 0.03107(14) 0.43183(10) 0.04951(12) 0.0285(5) Uani 1 1 d . . . . .
C20B C 0.09647(14) 0.47167(9) 0.04533(12) 0.0291(5) Uani 1 1 d . . . . .
H20B H 0.1175 0.4794 0.0009 0.035 Uiso 1 1 calc R . . . .
O8D O -0.0278(9) 0.3170(5) -0.1083(7) 0.068(3) Uani 0.2 1 d D U P B 2
O9D O -0.1402(16) 0.2440(9) -0.0529(13) 0.065(6) Uani 0.2 1 d D U P B 2
O10D O -0.0961(16) 0.2594(10) 0.0961(12) 0.058(6) Uani 0.2 1 d . U P B 2
C21D C 0.039(6) 0.408(4) -0.079(4) 0.0323(19) Uani 0.2 1 d . U P B 2
H21C H 0.0978 0.3934 -0.0748 0.039 Uiso 0.2 1 calc R . P B 2
H21D H 0.0402 0.4477 -0.0932 0.039 Uiso 0.2 1 calc R U P B 2
C22D C -0.0235(18) 0.3728(8) -0.1339(10) 0.062(5) Uani 0.2 1 d D U P B 2
H22C H -0.0813 0.3894 -0.1384 0.075 Uiso 0.2 1 calc R U P B 2
H22D H -0.0017 0.3730 -0.1813 0.075 Uiso 0.2 1 calc R U P B 2
C23D C -0.0899(15) 0.2837(11) -0.1543(13) 0.066(5) Uani 0.2 1 d D U P B 2
H23C H -0.0689 0.2777 -0.2015 0.079 Uiso 0.2 1 calc R U P B 2
H23D H -0.1458 0.3027 -0.1609 0.079 Uiso 0.2 1 calc R U P B 2
C24D C -0.0981(17) 0.2285(11) -0.1155(14) 0.071(6) Uani 0.2 1 d . U P B 2
H24C H -0.1331 0.2019 -0.1455 0.086 Uiso 0.2 1 calc R U P B 2
H24D H -0.0413 0.2120 -0.1020 0.086 Uiso 0.2 1 calc R U P B 2
C25D C -0.135(2) 0.1993(12) 0.0009(15) 0.081(7) Uani 0.2 1 d D U P B 2
H25C H -0.0763 0.1838 0.0053 0.097 Uiso 0.2 1 calc R U P B 2
H25D H -0.1748 0.1693 -0.0154 0.097 Uiso 0.2 1 calc R U P B 2
C26D C -0.157(2) 0.2199(13) 0.0746(16) 0.083(7) Uani 0.2 1 d D U P B 2
H26C H -0.2147 0.2361 0.0712 0.099 Uiso 0.2 1 calc R U P B 2
H26D H -0.1545 0.1889 0.1090 0.099 Uiso 0.2 1 calc R U P B 2
C27D C -0.1199(18) 0.2887(14) 0.1558(17) 0.0403(11) Uani 0.2 1 d . U P B 2
H27C H -0.1201 0.2636 0.1971 0.048 Uiso 0.2 1 calc R U P B 2
H27D H -0.1781 0.3040 0.1456 0.048 Uiso 0.2 1 calc DR U P B 2
C28D C -0.051(3) 0.3391(17) 0.174(2) 0.0344(14) Uani 0.2 1 d D U P B 2
H28C H -0.0588 0.3549 0.2212 0.041 Uiso 0.2 1 calc R U P B 2
H28D H 0.0080 0.3247 0.1749 0.041 Uiso 0.2 1 calc R . P B 2
C36 C 0.0073(2) 0.74744(16) 0.39395(19) 0.0596(8) Uani 1 1 d . U . . .
O17 O -0.0402(9) 0.7819(6) 0.4251(9) 0.076(4) Uani 0.5 1 d . U P C 2
C35 C -0.0165(12) 0.6879(8) 0.3833(9) 0.062(3) Uani 0.5 1 d . U P C 2
H35C H 0.0097 0.6661 0.4232 0.093 Uiso 0.5 1 calc GR . P C 2
H35D H 0.0040 0.6746 0.3389 0.093 Uiso 0.5 1 calc GR . P C 2
H35E H -0.0787 0.6841 0.3808 0.093 Uiso 0.5 1 calc GR . P C 2
C37 C 0.1045(9) 0.7445(6) 0.3991(9) 0.098(4) Uani 0.5 1 d . U P C 2
H37C H 0.1276 0.7807 0.3879 0.147 Uiso 0.5 1 calc GR . P C 2
H37D H 0.1222 0.7170 0.3653 0.147 Uiso 0.5 1 calc GR . P C 2
H37E H 0.1262 0.7338 0.4475 0.147 Uiso 0.5 1 calc GR . P C 2
O15 O 0.5857(3) 0.25179(15) 0.2733(2) 0.1031(11) Uani 1 1 d . . . . .
C29 C 0.7196(4) 0.2321(3) 0.2244(4) 0.136(3) Uani 1 1 d . . . . .
H29A H 0.6840 0.2268 0.1796 0.205 Uiso 1 1 calc DGR . . . .
H29B H 0.7565 0.1998 0.2337 0.205 Uiso 1 1 calc GR . . . .
H29C H 0.7549 0.2651 0.2212 0.205 Uiso 1 1 calc DGR . . . .
C30 C 0.6634(3) 0.2388(2) 0.2840(3) 0.0835(12) Uani 1 1 d . . . . .
C31 C 0.7058(4) 0.2232(3) 0.3558(3) 0.124(2) Uani 1 1 d . . . . .
H31A H 0.6624 0.2192 0.3895 0.186 Uiso 1 1 calc GR . . . .
H31B H 0.7464 0.2520 0.3726 0.186 Uiso 1 1 calc GR . . . .
H31C H 0.7361 0.1881 0.3521 0.186 Uiso 1 1 calc GR . . . .
O12 O 0.38687(11) 0.45294(8) 0.71307(10) 0.0395(4) Uani 1 1 d . . . . .
H12A H 0.3637 0.4789 0.7364 0.059 Uiso 1 1 d G . . . .
H12B H 0.3619 0.4513 0.6703 0.059 Uiso 1 1 d G . . . .
O8A O 0.19714(16) 0.48970(11) 0.68216(12) 0.0286(5) Uani 0.6 1 d D U P A 1
O8B O -0.08149(15) 0.35690(9) -0.13927(11) 0.0333(5) Uani 0.8 1 d . U P B 1
O9A O 0.3112(2) 0.54810(16) 0.78704(16) 0.0336(6) Uani 0.6 1 d D U P A 1
O9B O -0.1419(3) 0.26077(18) -0.0752(2) 0.0396(9) Uani 0.8 1 d . U P B 1
O10A O 0.4587(2) 0.58160(13) 0.71962(18) 0.0388(7) Uani 0.6 1 d D U P A 1
O10B O -0.0833(3) 0.2668(2) 0.0738(2) 0.0368(9) Uani 0.8 1 d . U P B 1
O13 O -0.19772(13) 0.36111(8) -0.00353(11) 0.0291(4) Uani 0.8 1 d . . P D 1
H10A H -0.1775 0.3360 -0.0301 0.044 Uiso 0.8 1 d G . P D 1
H10B H -0.1586 0.3709 0.0295 0.044 Uiso 0.8 1 d G . P D 1
O16 O -0.0371(8) 0.7839(7) 0.4089(9) 0.076(3) Uani 0.5 1 d . U P C 1
C21A C 0.1967(5) 0.4410(6) 0.5709(6) 0.035(2) Uani 0.6 1 d D U P A 1
H34A H 0.1781 0.4067 0.5454 0.042 Uiso 0.6 1 calc R . P A 1
H34B H 0.1660 0.4726 0.5472 0.042 Uiso 0.6 1 calc R . P A 1
C21B C 0.0377(13) 0.4021(8) -0.0723(9) 0.0323(19) Uani 0.8 1 d . U P B 1
H79A H 0.1004 0.4011 -0.0608 0.039 Uiso 0.8 1 calc R . P B 1
H79B H 0.0229 0.4365 -0.0988 0.039 Uiso 0.8 1 calc R . P B 1
C22A C 0.1771(5) 0.4375(3) 0.6487(3) 0.0335(15) Uani 0.6 1 d D U P A 1
H35A H 0.1160 0.4288 0.6512 0.040 Uiso 0.6 1 calc R . P A 1
H35B H 0.2116 0.4079 0.6734 0.040 Uiso 0.6 1 calc R . P A 1
C22B C 0.0092(2) 0.35245(19) -0.11723(19) 0.0335(7) Uani 0.8 1 d . U P B 1
H80A H 0.0417 0.3507 -0.1596 0.040 Uiso 0.8 1 calc R U P B 1
H80B H 0.0206 0.3182 -0.0894 0.040 Uiso 0.8 1 calc R U P B 1
C23A C 0.1868(5) 0.4874(3) 0.7580(4) 0.0338(15) Uani 0.6 1 d D U P A 1
H37A H 0.2210 0.4567 0.7805 0.041 Uiso 0.6 1 calc R . P A 1
H37B H 0.1261 0.4812 0.7656 0.041 Uiso 0.6 1 calc R . P A 1
C23B C -0.1138(2) 0.31010(18) -0.1816(2) 0.0406(8) Uani 0.8 1 d . U P B 1
H82A H -0.0822 0.3076 -0.2245 0.049 Uiso 0.8 1 calc R U P B 1
H82B H -0.1746 0.3167 -0.1977 0.049 Uiso 0.8 1 calc R U P B 1
C24A C 0.2180(3) 0.5436(2) 0.7914(2) 0.0364(9) Uani 0.6 1 d D U P A 1
H38A H 0.1882 0.5745 0.7654 0.044 Uiso 0.6 1 calc R . P A 1
H38B H 0.2051 0.5454 0.8417 0.044 Uiso 0.6 1 calc R . P A 1
C24B C -0.1058(3) 0.2547(3) -0.1416(3) 0.0446(11) Uani 0.8 1 d . U P B 1
H83A H -0.1365 0.2255 -0.1703 0.054 Uiso 0.8 1 calc R U P B 1
H83B H -0.0450 0.2440 -0.1332 0.054 Uiso 0.8 1 calc R U P B 1
C25A C 0.3432(4) 0.60384(19) 0.8009(3) 0.0403(12) Uani 0.6 1 d D U P A 1
H40A H 0.3370 0.6142 0.8509 0.048 Uiso 0.6 1 calc R . P A 1
H40B H 0.3104 0.6305 0.7694 0.048 Uiso 0.6 1 calc R . P A 1
C25B C -0.1290(3) 0.2119(2) -0.0301(3) 0.0461(12) Uani 0.8 1 d . U P B 1
H85A H -0.0695 0.1987 -0.0305 0.055 Uiso 0.8 1 calc R U P B 1
H85B H -0.1678 0.1820 -0.0486 0.055 Uiso 0.8 1 calc R U P B 1
C26A C 0.4390(3) 0.60530(19) 0.7867(2) 0.0423(10) Uani 0.6 1 d D U P A 1
H41A H 0.4584 0.6442 0.7884 0.051 Uiso 0.6 1 calc R . P A 1
H41B H 0.4724 0.5853 0.8257 0.051 Uiso 0.6 1 calc R . P A 1
C26B C -0.1469(4) 0.2266(2) 0.0458(3) 0.0451(12) Uani 0.8 1 d . U P B 1
H86A H -0.2050 0.2423 0.0460 0.054 Uiso 0.8 1 calc R U P B 1
H86B H -0.1436 0.1930 0.0759 0.054 Uiso 0.8 1 calc R U P B 1
C27A C 0.4185(4) 0.6124(3) 0.6599(3) 0.0373(14) Uani 0.6 1 d D U P A 1
H43A H 0.4380 0.6512 0.6625 0.045 Uiso 0.6 1 calc R . P A 1
H43B H 0.3557 0.6119 0.6612 0.045 Uiso 0.6 1 calc R . P A 1
C27B C -0.1000(3) 0.2868(3) 0.1428(3) 0.0403(11) Uani 0.8 1 d . U P B 1
H88A H -0.0920 0.2565 0.1780 0.048 Uiso 0.8 1 calc R U P B 1
H88B H -0.1599 0.2997 0.1415 0.048 Uiso 0.8 1 calc R U P B 1
C28A C 0.4427(13) 0.5856(4) 0.5901(6) 0.0362(7) Uani 0.6 1 d D U P A 1
H44A H 0.4225 0.6089 0.5489 0.043 Uiso 0.6 1 calc R . P A 1
H44B H 0.5054 0.5818 0.5912 0.043 Uiso 0.6 1 calc R . P A 1
C28B C -0.0400(7) 0.3341(4) 0.1650(4) 0.0344(14) Uani 0.8 1 d D U P B 1
H89A H -0.0443 0.3435 0.2155 0.041 Uiso 0.8 1 calc R U P B 1
H89B H 0.0197 0.3234 0.1592 0.041 Uiso 0.8 1 calc R U P B 1
C32 C -0.0328(17) 0.6900(11) 0.3691(14) 0.110(7) Uani 0.5 1 d . U P C 1
H7SA H -0.0770 0.6798 0.4000 0.165 Uiso 0.5 1 calc GR . P C 1
H7SB H 0.0119 0.6618 0.3721 0.165 Uiso 0.5 1 calc GR . P C 1
H7SC H -0.0582 0.6930 0.3199 0.165 Uiso 0.5 1 calc DGR . P C 1
C34 C 0.0901(8) 0.7692(5) 0.3704(7) 0.084(3) Uani 0.5 1 d . U P C 1
H8SA H 0.0841 0.8086 0.3593 0.126 Uiso 0.5 1 calc GR . P C 1
H8SB H 0.1042 0.7490 0.3281 0.126 Uiso 0.5 1 calc GR . P C 1
H8SC H 0.1358 0.7640 0.4087 0.126 Uiso 0.5 1 calc GR . P C 1
O14 O -0.1129(5) 0.3186(3) 0.0037(4) 0.0291(4) Uani 0.2 1 d D . P E 2


_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
O1A C1A 1.219(3) . ?
O2A C2A 1.231(3) . ?
O3A N5A 1.231(3) . ?
O4A N5A 1.236(3) . ?
O5A N6A 1.222(3) . ?
O6A N6A 1.223(4) . ?
O7A C19A 1.378(3) . ?
O7A C21C 1.428(9) . ?
O7A C21A 1.434(7) . ?
O11A C18A 1.367(3) . ?
O11A C28C 1.431(9) . ?
O11A C28A 1.437(7) . ?
N1A C1A 1.365(3) . ?
N1A C15A 1.403(3) . ?
N2A C1A 1.381(3) . ?
N2A C3A 1.386(3) . ?
N3A C2A 1.367(3) . ?
N3A C16A 1.431(3) . ?
N4A C2A 1.372(3) . ?
N4A C9A 1.389(3) . ?
N5A C6A 1.450(3) . ?
N6A C12A 1.464(3) . ?
C3A C4A 1.401(3) . ?
C3A C8A 1.399(3) . ?
C4A C5A 1.385(4) . ?
C5A C6A 1.381(4) . ?
C6A C7A 1.386(4) . ?
C7A C8A 1.372(4) . ?
C9A C10A 1.403(3) . ?
C9A C14A 1.400(3) . ?
C10A C11A 1.383(3) . ?
C11A C12A 1.383(4) . ?
C12A C13A 1.382(4) . ?
C13A C14A 1.380(4) . ?
C15A C16A 1.396(3) . ?
C15A C20A 1.406(3) . ?
C16A C17A 1.390(3) . ?
C17A C18A 1.382(3) . ?
C18A C19A 1.404(3) . ?
C19A C20A 1.381(3) . ?
O8C C22C 1.383(7) . ?
O8C C23C 1.447(7) . ?
O9C C24C 1.426(9) . ?
O9C C25C 1.403(9) . ?
O10C C26C 1.425(8) . ?
O10C C27C 1.418(9) . ?
C21C C22C 1.501(9) . ?
C23C C24C 1.517(9) . ?
C25C C26C 1.475(7) . ?
C27C C28C 1.519(10) . ?
O1B C1B 1.235(3) . ?
O2B C2B 1.214(3) . ?
O3B N5B 1.224(4) . ?
O4B N5B 1.227(4) . ?
O5B N6B 1.219(3) . ?
O6B N6B 1.222(3) . ?
O7B C19B 1.362(3) . ?
O7B C21D 1.54(8) . ?
O7B C21B 1.413(19) . ?
O11B C18B 1.381(3) . ?
O11B C28D 1.429(19) . ?
O11B C28B 1.438(5) . ?
N1B C1B 1.360(3) . ?
N1B C15B 1.434(3) . ?
N2B C1B 1.367(3) . ?
N2B C3B 1.391(3) . ?
N3B C2B 1.365(3) . ?
N3B C16B 1.403(3) . ?
N4B C2B 1.384(3) . ?
N4B C9B 1.385(3) . ?
N5B C6B 1.451(3) . ?
N6B C12B 1.459(3) . ?
C3B C4B 1.389(4) . ?
C3B C8B 1.413(3) . ?
C4B C5B 1.385(4) . ?
C5B C6B 1.386(4) . ?
C6B C7B 1.380(4) . ?
C7B C8B 1.379(4) . ?
C9B C10B 1.400(3) . ?
C9B C14B 1.402(3) . ?
C10B C11B 1.380(4) . ?
C11B C12B 1.376(4) . ?
C12B C13B 1.378(4) . ?
C13B C14B 1.378(4) . ?
C15B C16B 1.392(3) . ?
C15B C20B 1.383(3) . ?
C16B C17B 1.402(3) . ?
C17B C18B 1.389(3) . ?
C18B C19B 1.396(3) . ?
C19B C20B 1.389(3) . ?
O8D C22D 1.410(17) . ?
O8D C23D 1.454(16) . ?
O9D C24D 1.43(3) . ?
O9D C25D 1.453(17) . ?
O10D C26D 1.36(4) . ?
O10D C27D 1.38(3) . ?
C21D C22D 1.58(9) . ?
C23D C24D 1.51(3) . ?
C25D C26D 1.517(18) . ?
C27D C28D 1.61(7) . ?
C36 O17 1.271(15) . ?
C36 C35 1.47(2) . ?
C36 C37 1.495(15) . ?
C36 O16 1.151(14) . ?
C36 C32 1.55(3) . ?
C36 C34 1.479(13) . ?
O15 C30 1.235(6) . ?
C29 C30 1.472(7) . ?
C30 C31 1.473(8) . ?
O8A C22A 1.406(7) . ?
O8A C23A 1.429(7) . ?
O8B C22B 1.424(4) . ?
O8B C23B 1.423(4) . ?
O9A C24A 1.450(5) . ?
O9A C25A 1.427(5) . ?
O9B C24B 1.403(7) . ?
O9B C25B 1.431(6) . ?
O10A C26A 1.421(5) . ?
O10A C27A 1.418(5) . ?
O10B C26B 1.432(7) . ?
O10B C27B 1.408(7) . ?
C21A C22A 1.499(8) . ?
C21B C22B 1.48(2) . ?
C23A C24A 1.528(6) . ?
C23B C24B 1.508(7) . ?
C25A C26A 1.524(7) . ?
C25B C26B 1.499(7) . ?
C27A C28A 1.518(7) . ?
C27B C28B 1.487(14) . ?

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
C19A O7A C21C 116.0(7) . . ?
C19A O7A C21A 117.7(5) . . ?
C18A O11A C28C 117.8(7) . . ?
C18A O11A C28A 116.4(5) . . ?
C1A N1A C15A 126.7(2) . . ?
C1A N2A C3A 126.83(19) . . ?
C2A N3A C16A 121.32(19) . . ?
C2A N4A C9A 127.70(19) . . ?
O3A N5A O4A 122.7(2) . . ?
O3A N5A C6A 118.8(2) . . ?
O4A N5A C6A 118.5(2) . . ?
O5A N6A O6A 123.3(2) . . ?
O5A N6A C12A 119.4(2) . . ?
O6A N6A C12A 117.3(3) . . ?
O1A C1A N1A 124.4(2) . . ?
O1A C1A N2A 123.6(2) . . ?
N1A C1A N2A 111.98(19) . . ?
O2A C2A N3A 123.1(2) . . ?
O2A C2A N4A 124.2(2) . . ?
N3A C2A N4A 112.75(19) . . ?
N2A C3A C4A 124.7(2) . . ?
N2A C3A C8A 116.0(2) . . ?
C8A C3A C4A 119.3(2) . . ?
C5A C4A C3A 119.8(2) . . ?
C6A C5A C4A 119.4(2) . . ?
C5A C6A N5A 119.4(2) . . ?
C5A C6A C7A 121.7(2) . . ?
C7A C6A N5A 119.0(2) . . ?
C8A C7A C6A 118.8(2) . . ?
C7A C8A C3A 121.0(2) . . ?
N4A C9A C10A 123.8(2) . . ?
N4A C9A C14A 116.9(2) . . ?
C14A C9A C10A 119.2(2) . . ?
C11A C10A C9A 120.1(2) . . ?
C12A C11A C10A 119.3(2) . . ?
C11A C12A N6A 118.3(2) . . ?
C13A C12A N6A 119.8(2) . . ?
C13A C12A C11A 121.8(2) . . ?
C14A C13A C12A 119.0(2) . . ?
C13A C14A C9A 120.6(2) . . ?
N1A C15A C20A 123.5(2) . . ?
C16A C15A N1A 117.6(2) . . ?
C16A C15A C20A 118.9(2) . . ?
C15A C16A N3A 120.5(2) . . ?
C17A C16A N3A 119.1(2) . . ?
C17A C16A C15A 120.3(2) . . ?
C18A C17A C16A 121.0(2) . . ?
O11A C18A C17A 125.0(2) . . ?
O11A C18A C19A 116.3(2) . . ?
C17A C18A C19A 118.7(2) . . ?
O7A C19A C18A 116.4(2) . . ?
O7A C19A C20A 122.6(2) . . ?
C20A C19A C18A 120.9(2) . . ?
C19A C20A C15A 120.1(2) . . ?
C22C O8C C23C 114.2(8) . . ?
C25C O9C C24C 114.2(9) . . ?
C27C O10C C26C 114.8(8) . . ?
O7A C21C C22C 110.9(11) . . ?
O8C C22C C21C 108.5(12) . . ?
O8C C23C C24C 114.1(9) . . ?
O9C C24C C23C 111.6(10) . . ?
O9C C25C C26C 110.3(11) . . ?
O10C C26C C25C 110.1(8) . . ?
O10C C27C C28C 107.8(13) . . ?
O11A C28C C27C 105.5(9) . . ?
C19B O7B C21D 115(3) . . ?
C19B O7B C21B 117.6(8) . . ?
C18B O11B C28D 117(2) . . ?
C18B O11B C28B 113.8(5) . . ?
C1B N1B C15B 119.9(2) . . ?
C1B N2B C3B 128.6(2) . . ?
C2B N3B C16B 126.8(2) . . ?
C2B N4B C9B 127.2(2) . . ?
O3B N5B O4B 122.6(2) . . ?
O3B N5B C6B 118.7(3) . . ?
O4B N5B C6B 118.7(3) . . ?
O5B N6B O6B 122.6(2) . . ?
O5B N6B C12B 118.5(2) . . ?
O6B N6B C12B 118.9(2) . . ?
O1B C1B N1B 122.7(2) . . ?
O1B C1B N2B 124.5(2) . . ?
N1B C1B N2B 112.8(2) . . ?
O2B C2B N3B 124.2(2) . . ?
O2B C2B N4B 123.9(2) . . ?
N3B C2B N4B 111.9(2) . . ?
N2B C3B C8B 115.7(2) . . ?
C4B C3B N2B 123.7(2) . . ?
C4B C3B C8B 120.5(2) . . ?
C5B C4B C3B 119.5(2) . . ?
C4B C5B C6B 119.2(3) . . ?
C5B C6B N5B 118.3(3) . . ?
C7B C6B N5B 119.5(2) . . ?
C7B C6B C5B 122.2(2) . . ?
C8B C7B C6B 119.0(2) . . ?
C7B C8B C3B 119.5(2) . . ?
N4B C9B C10B 124.6(2) . . ?
N4B C9B C14B 116.7(2) . . ?
C10B C9B C14B 118.7(2) . . ?
C11B C10B C9B 120.1(2) . . ?
C12B C11B C10B 119.7(2) . . ?
C11B C12B N6B 118.8(2) . . ?
C11B C12B C13B 121.6(2) . . ?
C13B C12B N6B 119.6(2) . . ?
C12B C13B C14B 118.9(2) . . ?
C13B C14B C9B 121.0(2) . . ?
C16B C15B N1B 120.2(2) . . ?
C20B C15B N1B 118.2(2) . . ?
C20B C15B C16B 121.5(2) . . ?
C15B C16B N3B 117.8(2) . . ?
C15B C16B C17B 118.5(2) . . ?
C17B C16B N3B 123.7(2) . . ?
C18B C17B C16B 119.8(2) . . ?
O11B C18B C17B 121.1(2) . . ?
O11B C18B C19B 117.51(19) . . ?
C17B C18B C19B 121.4(2) . . ?
O7B C19B C18B 116.9(2) . . ?
O7B C19B C20B 124.4(2) . . ?
C20B C19B C18B 118.6(2) . . ?
C15B C20B C19B 120.3(2) . . ?
C22D O8D C23D 111.2(18) . . ?
C24D O9D C25D 111(2) . . ?
C26D O10D C27D 111(2) . . ?
O7B C21D C22D 102(5) . . ?
O8D C22D C21D 109(3) . . ?
O8D C23D C24D 105.9(19) . . ?
O9D C24D C23D 103(2) . . ?
O9D C25D C26D 112(2) . . ?
O10D C26D C25D 106(2) . . ?
O10D C27D C28D 109(2) . . ?
O11B C28D C27D 109(3) . . ?
O17 C36 C35 122.3(9) . . ?
O17 C36 C37 128.1(10) . . ?
C35 C36 C37 101.5(9) . . ?
O16 C36 C32 120.2(13) . . ?
O16 C36 C34 110.9(10) . . ?
C34 C36 C32 123.4(11) . . ?
O15 C30 C29 122.4(5) . . ?
O15 C30 C31 123.4(5) . . ?
C29 C30 C31 113.9(5) . . ?
C22A O8A C23A 111.1(4) . . ?
C23B O8B C22B 112.6(3) . . ?
C25A O9A C24A 112.7(4) . . ?
C24B O9B C25B 112.5(5) . . ?
C27A O10A C26A 111.4(4) . . ?
C27B O10B C26B 112.1(4) . . ?
O7A C21A C22A 107.8(7) . . ?
O7B C21B C22B 108.8(12) . . ?
O8A C22A C21A 108.6(7) . . ?
O8B C22B C21B 109.5(8) . . ?
O8A C23A C24A 107.8(5) . . ?
O8B C23B C24B 113.7(3) . . ?
O9A C24A C23A 108.5(4) . . ?
O9B C24B C23B 108.7(4) . . ?
O9A C25A C26A 108.4(4) . . ?
O9B C25B C26B 109.3(4) . . ?
O10A C26A C25A 115.5(4) . . ?
O10B C26B C25B 108.3(4) . . ?
O10A C27A C28A 108.9(9) . . ?
O10B C27B C28B 110.0(4) . . ?
O11A C28A C27A 108.2(7) . . ?
O11B C28B C27B 107.8(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
O3A N5A C6A C5A 8.7(4) . . . . ?
O3A N5A C6A C7A -171.1(2) . . . . ?
O4A N5A C6A C5A -171.1(2) . . . . ?
O4A N5A C6A C7A 9.1(4) . . . . ?
O5A N6A C12A C11A -1.8(4) . . . . ?
O5A N6A C12A C13A 177.7(3) . . . . ?
O6A N6A C12A C11A 179.7(3) . . . . ?
O6A N6A C12A C13A -0.9(4) . . . . ?
O7A C19A C20A C15A -177.9(2) . . . . ?
O7A C21C C22C O8C -60.9(17) . . . . ?
O7A C21A C22A O8A 65.4(10) . . . . ?
O11A C18A C19A O7A -0.8(3) . . . . ?
O11A C18A C19A C20A -179.9(2) . . . . ?
N1A C15A C16A N3A -2.8(3) . . . . ?
N1A C15A C16A C17A -179.2(2) . . . . ?
N1A C15A C20A C19A 178.5(2) . . . . ?
N2A C3A C4A C5A -179.4(2) . . . . ?
N2A C3A C8A C7A 179.6(2) . . . . ?
N3A C16A C17A C18A -176.1(2) . . . . ?
N4A C9A C10A C11A -178.6(2) . . . . ?
N4A C9A C14A C13A 178.7(2) . . . . ?
N5A C6A C7A C8A 178.4(2) . . . . ?
N6A C12A C13A C14A -179.1(3) . . . . ?
C1A N1A C15A C16A 163.5(2) . . . . ?
C1A N1A C15A C20A -16.7(4) . . . . ?
C1A N2A C3A C4A -10.3(4) . . . . ?
C1A N2A C3A C8A 170.8(2) . . . . ?
C2A N3A C16A C15A 92.4(3) . . . . ?
C2A N3A C16A C17A -91.1(3) . . . . ?
C2A N4A C9A C10A -20.4(4) . . . . ?
C2A N4A C9A C14A 160.9(2) . . . . ?
C3A N2A C1A O1A 0.2(4) . . . . ?
C3A N2A C1A N1A -179.9(2) . . . . ?
C3A C4A C5A C6A -0.5(4) . . . . ?
C4A C3A C8A C7A 0.6(4) . . . . ?
C4A C5A C6A N5A -178.3(2) . . . . ?
C4A C5A C6A C7A 1.6(4) . . . . ?
C5A C6A C7A C8A -1.5(4) . . . . ?
C6A C7A C8A C3A 0.4(4) . . . . ?
C8A C3A C4A C5A -0.5(4) . . . . ?
C9A N4A C2A O2A 2.1(4) . . . . ?
C9A N4A C2A N3A -178.6(2) . . . . ?
C9A C10A C11A C12A 0.1(3) . . . . ?
C10A C9A C14A C13A -0.1(4) . . . . ?
C10A C11A C12A N6A 179.1(2) . . . . ?
C10A C11A C12A C13A -0.3(4) . . . . ?
C11A C12A C13A C14A 0.3(4) . . . . ?
C12A C13A C14A C9A -0.1(4) . . . . ?
C14A C9A C10A C11A 0.1(3) . . . . ?
C15A N1A C1A O1A 0.5(4) . . . . ?
C15A N1A C1A N2A -179.4(2) . . . . ?
C15A C16A C17A C18A 0.4(3) . . . . ?
C16A N3A C2A O2A -23.7(3) . . . . ?
C16A N3A C2A N4A 157.0(2) . . . . ?
C16A C15A C20A C19A -1.7(3) . . . . ?
C16A C17A C18A O11A 179.1(2) . . . . ?
C16A C17A C18A C19A -1.0(3) . . . . ?
C17A C18A C19A O7A 179.3(2) . . . . ?
C17A C18A C19A C20A 0.3(3) . . . . ?
C18A O11A C28C C27C 175.8(10) . . . . ?
C18A O11A C28A C27A 150.0(8) . . . . ?
C18A C19A C20A C15A 1.1(3) . . . . ?
C19A O7A C21C C22C -141.2(10) . . . . ?
C19A O7A C21A C22A -162.3(6) . . . . ?
C20A C15A C16A N3A 177.4(2) . . . . ?
C20A C15A C16A C17A 1.0(3) . . . . ?
O8C C23C C24C O9C -60.2(15) . . . . ?
O9C C25C C26C O10C 71.2(13) . . . . ?
O10C C27C C28C O11A -64(2) . . . . ?
C21C O7A C19A C18A 148.0(9) . . . . ?
C21C O7A C19A C20A -33.0(9) . . . . ?
C21C O7A C21A C22A 111(6) . . . . ?
C22C O8C C23C C24C -62.8(12) . . . . ?
C23C O8C C22C C21C 174.3(9) . . . . ?
C24C O9C C25C C26C -161.8(11) . . . . ?
C25C O9C C24C C23C -178.1(10) . . . . ?
C26C O10C C27C C28C 167.3(10) . . . . ?
C27C O10C C26C C25C -161.3(10) . . . . ?
C28C O11A C18A C17A 21.3(15) . . . . ?
C28C O11A C18A C19A -158.6(15) . . . . ?
C28C O11A C28A C27A 33(30) . . . . ?
O3B N5B C6B C5B 17.4(4) . . . . ?
O3B N5B C6B C7B -162.8(2) . . . . ?
O4B N5B C6B C5B -161.7(3) . . . . ?
O4B N5B C6B C7B 18.1(4) . . . . ?
O5B N6B C12B C11B 7.5(4) . . . . ?
O5B N6B C12B C13B -173.8(3) . . . . ?
O6B N6B C12B C11B -172.5(3) . . . . ?
O6B N6B C12B C13B 6.2(4) . . . . ?
O7B C19B C20B C15B -177.9(2) . . . . ?
O7B C21D C22D O8D -57(5) . . . . ?
O7B C21B C22B O8B 64.8(11) . . . . ?
O11B C18B C19B O7B -1.3(3) . . . . ?
O11B C18B C19B C20B -179.9(2) . . . . ?
N1B C15B C16B N3B -2.4(3) . . . . ?
N1B C15B C16B C17B 179.7(2) . . . . ?
N1B C15B C20B C19B -179.8(2) . . . . ?
N2B C3B C4B C5B -177.9(2) . . . . ?
N2B C3B C8B C7B 177.0(2) . . . . ?
N3B C16B C17B C18B -178.1(2) . . . . ?
N4B C9B C10B C11B -179.8(2) . . . . ?
N4B C9B C14B C13B 179.2(2) . . . . ?
N5B C6B C7B C8B -178.5(2) . . . . ?
N6B C12B C13B C14B -178.3(2) . . . . ?
C1B N1B C15B C16B 98.4(3) . . . . ?
C1B N1B C15B C20B -82.7(3) . . . . ?
C1B N2B C3B C4B 1.1(4) . . . . ?
C1B N2B C3B C8B -178.3(2) . . . . ?
C2B N3B C16B C15B 161.0(2) . . . . ?
C2B N3B C16B C17B -21.2(4) . . . . ?
C2B N4B C9B C10B 3.8(4) . . . . ?
C2B N4B C9B C14B -176.6(2) . . . . ?
C3B N2B C1B O1B -8.2(4) . . . . ?
C3B N2B C1B N1B 170.4(2) . . . . ?
C3B C4B C5B C6B 0.8(4) . . . . ?
C4B C3B C8B C7B -2.5(4) . . . . ?
C4B C5B C6B N5B 177.5(2) . . . . ?
C4B C5B C6B C7B -2.3(4) . . . . ?
C5B C6B C7B C8B 1.4(4) . . . . ?
C6B C7B C8B C3B 1.0(4) . . . . ?
C8B C3B C4B C5B 1.5(4) . . . . ?
C9B N4B C2B O2B 2.3(4) . . . . ?
C9B N4B C2B N3B -177.4(2) . . . . ?
C9B C10B C11B C12B 0.3(4) . . . . ?
C10B C9B C14B C13B -1.2(4) . . . . ?
C10B C11B C12B N6B 177.8(2) . . . . ?
C10B C11B C12B C13B -0.9(4) . . . . ?
C11B C12B C13B C14B 0.3(4) . . . . ?
C12B C13B C14B C9B 0.7(4) . . . . ?
C14B C9B C10B C11B 0.7(4) . . . . ?
C15B N1B C1B O1B -27.7(3) . . . . ?
C15B N1B C1B N2B 153.6(2) . . . . ?
C15B C16B C17B C18B -0.4(3) . . . . ?
C16B N3B C2B O2B 0.0(4) . . . . ?
C16B N3B C2B N4B 179.7(2) . . . . ?
C16B C15B C20B C19B -1.0(3) . . . . ?
C16B C17B C18B O11B 179.8(2) . . . . ?
C16B C17B C18B C19B 0.1(4) . . . . ?
C17B C18B C19B O7B 178.5(2) . . . . ?
C17B C18B C19B C20B -0.2(3) . . . . ?
C18B O11B C28D C27D -165.7(17) . . . . ?
C18B O11B C28B C27B -159.7(3) . . . . ?
C18B C19B C20B C15B 0.6(3) . . . . ?
C19B O7B C21D C22D -174(2) . . . . ?
C19B O7B C21B C22B 160.7(7) . . . . ?
C20B C15B C16B N3B 178.7(2) . . . . ?
C20B C15B C16B C17B 0.8(3) . . . . ?
O8D C23D C24D O9D 68(2) . . . . ?
O9D C25D C26D O10D -62(4) . . . . ?
O10D C27D C28D O11B 72(3) . . . . ?
C21D O7B C19B C18B -173(3) . . . . ?
C21D O7B C19B C20B 6(3) . . . . ?
C21D O7B C21B C22B -132(40) . . . . ?
C22D O8D C23D C24D -171.8(19) . . . . ?
C23D O8D C22D C21D 176(4) . . . . ?
C24D O9D C25D C26D 165(3) . . . . ?
C25D O9D C24D C23D -166(2) . . . . ?
C26D O10D C27D C28D -174(3) . . . . ?
C27D O10D C26D C25D 168(3) . . . . ?
C28D O11B C18B C17B -50.1(19) . . . . ?
C28D O11B C18B C19B 129.7(19) . . . . ?
C28D O11B C28B C27B 93(15) . . . . ?
O8A C23A C24A O9A -66.8(6) . . . . ?
O8B C23B C24B O9B 51.1(4) . . . . ?
O9A C25A C26A O10A 49.1(5) . . . . ?
O9B C25B C26B O10B -64.9(5) . . . . ?
O10A C27A C28A O11A 67.5(14) . . . . ?
O10B C27B C28B O11B 69.7(6) . . . . ?
C21A O7A C19A C18A 132.8(7) . . . . ?
C21A O7A C19A C20A -48.2(7) . . . . ?
C21A O7A C21C C22C -41(4) . . . . ?
C21B O7B C19B C18B -167.2(8) . . . . ?
C21B O7B C19B C20B 11.4(9) . . . . ?
C21B O7B C21D C22D 71(38) . . . . ?
C22A O8A C23A C24A 174.7(5) . . . . ?
C22B O8B C23B C24B 62.3(4) . . . . ?
C23A O8A C22A C21A -175.0(6) . . . . ?
C23B O8B C22B C21B -179.0(7) . . . . ?
C24A O9A C25A C26A -173.8(3) . . . . ?
C24B O9B C25B C26B 165.0(4) . . . . ?
C25A O9A C24A C23A 166.2(5) . . . . ?
C25B O9B C24B C23B -173.8(3) . . . . ?
C26A O10A C27A C28A 179.3(6) . . . . ?
C26B O10B C27B C28B -172.1(5) . . . . ?
C27A O10A C26A C25A 63.9(5) . . . . ?
C27B O10B C26B C25B 174.6(4) . . . . ?
C28A O11A C18A C17A 18.1(10) . . . . ?
C28A O11A C18A C19A -161.7(10) . . . . ?
C28A O11A C28C C27C -120(33) . . . . ?
C28B O11B C18B C17B -61.8(4) . . . . ?
C28B O11B C18B C19B 117.9(4) . . . . ?
C28B O11B C28D C27D -88(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 1 -8 0.0684 8.0000 1.0000 -8.0000 0.2607 -0.0281 0.9632
-8 -1 8 0.0680 -8.0000 -1.0000 8.0000 -0.2607 0.0281 -0.9632
0 15 2 0.0798 -0.0000 15.0000 2.0000 0.9247 -0.1871 -0.2927
0 -15 -2 0.0752 0.0000 -15.0000 -2.0000 -0.9247 0.1871 0.2927
-7 0 -7 0.0445 -7.0000 -0.0000 -7.0000 -0.3341 -0.8879 -0.1155
7 1 8 0.0443 7.0000 1.0000 8.0000 0.4055 0.9308 0.0503
9 0 5 0.0530 9.0000 0.0000 5.0000 0.3842 0.8862 0.3594
6 1 9 0.0445 6.0000 1.0000 9.0000 0.3805 0.9317 -0.0717
2 -3 -12 0.0783 2.0000 -3.0000 -12.0000 -0.2435 -0.5775 0.8087
-10 1 -2 0.0600 -10.0000 1.0000 -2.0000 -0.3265 -0.7785 -0.5993

_olex2_date_sample_data_collection 26.11.2012
_olex2_submission_original_sample_id R1
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_DMF
_database_code_depnum_ccdc_archive 'CCDC 1425258'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H30 N6 O11, 2(C3 H7 N O)'
_chemical_formula_sum            'C34 H44 N8 O13'
_chemical_formula_weight         772.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.71590(10)
_cell_length_b                   11.3107(2)
_cell_length_c                   15.4992(3)
_cell_angle_alpha                101.4580(10)
_cell_angle_beta                 95.3000(10)
_cell_angle_gamma                100.4910(10)
_cell_volume                     1794.18(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0721 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.8754. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23053
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5475
_reflns_number_total             6315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,
 H25b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C4(H4a), C5(H5), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C14(H14), C17(H17), C20(H20), C29(H29), C32(H32)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C33(H33a,H33b,H33c), C34(H34a,H34b,
 H34c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.51387(12) 0.55629(12) 0.37967(9) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.39581(12) 0.95100(12) 0.64640(8) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.96282(13) 0.17893(12) 0.28041(9) 0.0289(3) Uani 1 1 d . . . . .
O4 O 1.05667(15) 0.28180(14) 0.19295(12) 0.0436(4) Uani 1 1 d . . . . .
O5 O 0.70350(15) 1.11129(15) 1.08495(9) 0.0387(4) Uani 1 1 d . . . . .
O6 O 0.88090(13) 1.05473(15) 1.05938(10) 0.0378(4) Uani 1 1 d . . . . .
O7 O 0.12899(11) 0.74935(11) 0.22787(8) 0.0212(3) Uani 1 1 d . . . . .
O8 O -0.04152(11) 0.60994(11) 0.07488(8) 0.0217(3) Uani 1 1 d . . . . .
O9 O -0.26188(12) 0.71407(12) 0.11761(9) 0.0264(3) Uani 1 1 d . . . . .
O10 O -0.19507(11) 0.86780(11) 0.29932(8) 0.0202(3) Uani 1 1 d . . . . .
O11 O 0.05837(11) 0.83767(11) 0.38992(8) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.55558(13) 0.75884(13) 0.37036(10) 0.0179(3) Uani 1 1 d . . . . .
H1 H 0.6181 0.8226 0.3736 0.022 Uiso 1 1 calc R . . . .
N2 N 0.69521(14) 0.63632(13) 0.32503(10) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.7360 0.7059 0.3146 0.024 Uiso 1 1 calc R . . . .
N3 N 0.48730(14) 0.85076(14) 0.53222(10) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.5581 0.8248 0.5216 0.025 Uiso 1 1 calc R . . . .
N4 N 0.59776(14) 0.90765(14) 0.67013(10) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.6552 0.8768 0.6408 0.026 Uiso 1 1 calc R . . . .
N5 N 0.97587(15) 0.26574(14) 0.24313(11) 0.0248(4) Uani 1 1 d . . . . .
N6 N 0.77291(15) 1.06645(15) 1.03416(10) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.58264(16) 0.64256(16) 0.35952(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.48440(16) 0.90748(16) 0.61828(12) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.75471(16) 0.53667(16) 0.30404(11) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.72067(16) 0.42398(16) 0.32923(12) 0.0199(4) Uani 1 1 d . . . . .
H4A H 0.6492 0.4093 0.3605 0.024 Uiso 1 1 calc R . . . .
C5 C 0.79219(17) 0.33380(17) 0.30814(12) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.7709 0.2576 0.3258 0.026 Uiso 1 1 calc R . . . .
C6 C 0.89478(16) 0.35593(16) 0.26113(12) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.92660(18) 0.46548(17) 0.23346(13) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.9957 0.4782 0.1998 0.029 Uiso 1 1 calc R . . . .
C8 C 0.85750(17) 0.55527(17) 0.25500(12) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.8793 0.6308 0.2366 0.027 Uiso 1 1 calc R . . . .
C9 C 0.63353(16) 0.94886(16) 0.76060(12) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.55835(17) 1.00294(17) 0.81981(12) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.4760 1.0136 0.7985 0.027 Uiso 1 1 calc R . . . .
C11 C 0.60398(18) 1.04075(17) 0.90916(12) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.5533 1.0777 0.9495 0.028 Uiso 1 1 calc R . . . .
C12 C 0.72402(17) 1.02465(16) 0.93992(12) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.80003(17) 0.96953(16) 0.88269(12) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.8816 0.9578 0.9047 0.026 Uiso 1 1 calc R . . . .
C14 C 0.75462(17) 0.93265(16) 0.79402(12) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.8058 0.8954 0.7542 0.025 Uiso 1 1 calc R . . . .
C15 C 0.42763(16) 0.77803(15) 0.37644(11) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.39320(16) 0.82809(15) 0.45829(11) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.26885(16) 0.84961(16) 0.46087(11) 0.0182(4) Uani 1 1 d . . . . .
H17 H 0.2434 0.8838 0.5159 0.022 Uiso 1 1 calc R . . . .
C18 C 0.18270(16) 0.82141(15) 0.38385(12) 0.0172(4) Uani 1 1 d . . . . .
C19 C 0.21842(16) 0.77211(15) 0.30173(11) 0.0180(4) Uani 1 1 d . . . . .
C20 C 0.34139(16) 0.75008(16) 0.29942(11) 0.0187(4) Uani 1 1 d . . . . .
H20 H 0.3667 0.7155 0.2444 0.022 Uiso 1 1 calc R . . . .
C21 C 0.17039(17) 0.69811(17) 0.14548(12) 0.0221(4) Uani 1 1 d . . . . .
H21A H 0.1830 0.6135 0.1451 0.027 Uiso 1 1 calc R . . . .
H21B H 0.2528 0.7489 0.1384 0.027 Uiso 1 1 calc R . . . .
C22 C 0.06986(17) 0.69592(18) 0.07099(12) 0.0240(4) Uani 1 1 d . . . . .
H22A H 0.0499 0.7789 0.0759 0.029 Uiso 1 1 calc R . . . .
H22B H 0.1018 0.6727 0.0133 0.029 Uiso 1 1 calc R . . . .
C23 C -0.14597(18) 0.61339(19) 0.01207(13) 0.0278(4) Uani 1 1 d . . . . .
H23A H -0.2121 0.5372 0.0046 0.033 Uiso 1 1 calc R . . . .
H23B H -0.1154 0.6150 -0.0461 0.033 Uiso 1 1 calc R . . . .
C24 C -0.20574(19) 0.72347(19) 0.03940(13) 0.0290(4) Uani 1 1 d . . . . .
H24A H -0.1396 0.8002 0.0505 0.035 Uiso 1 1 calc R . . . .
H24B H -0.2719 0.7263 -0.0087 0.035 Uiso 1 1 calc R . . . .
C25 C -0.30979(17) 0.82029(17) 0.15354(13) 0.0236(4) Uani 1 1 d . . . . .
H25A H -0.3860 0.7948 0.1823 0.028 Uiso 1 1 calc R . . . .
H25B H -0.3372 0.8583 0.1046 0.028 Uiso 1 1 calc R . . . .
C26 C -0.21188(17) 0.91475(16) 0.22057(12) 0.0214(4) Uani 1 1 d . . . . .
H26A H -0.1296 0.9302 0.1964 0.026 Uiso 1 1 calc R . . . .
H26B H -0.2417 0.9934 0.2345 0.026 Uiso 1 1 calc R . . . .
C27 C -0.10651(16) 0.95012(16) 0.36990(11) 0.0196(4) Uani 1 1 d . . . . .
H27A H -0.1266 0.9298 0.4270 0.023 Uiso 1 1 calc R . . . .
H27B H -0.1182 1.0353 0.3715 0.023 Uiso 1 1 calc R . . . .
C28 C 0.03158(16) 0.94535(16) 0.36150(12) 0.0194(4) Uani 1 1 d . . . . .
H28A H 0.0470 0.9409 0.2990 0.023 Uiso 1 1 calc R . . . .
H28B H 0.0883 1.0205 0.3989 0.023 Uiso 1 1 calc R . . . .
O12 O 0.43237(14) 0.59199(13) 0.12346(11) 0.0397(4) Uani 1 1 d . . . . .
N7 N 0.46927(17) 0.40529(16) 0.13943(13) 0.0357(4) Uani 1 1 d . . . . .
C29 C 0.4915(2) 0.5091(2) 0.11045(17) 0.0425(6) Uani 1 1 d . . . . .
H29 H 0.5602 0.5197 0.0762 0.051 Uiso 1 1 calc R . . . .
C30 C 0.5386(3) 0.3083(2) 0.1139(2) 0.0627(8) Uani 1 1 d . . . . .
H30A H 0.4788 0.2342 0.0796 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.5801 0.2900 0.1673 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.6037 0.3351 0.0775 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.3680(3) 0.3835(2) 0.19446(17) 0.0508(6) Uani 1 1 d . . . . .
H31A H 0.3314 0.4573 0.2086 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.4036 0.3649 0.2496 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.3009 0.3137 0.1622 0.076 Uiso 1 1 calc GR . . . .
O13 O 0.26231(12) 0.22434(12) 0.44469(9) 0.0276(3) Uani 1 1 d . . . . .
N8 N 0.18665(14) 0.40029(14) 0.45027(10) 0.0223(3) Uani 1 1 d . . . . .
C32 C 0.27269(18) 0.33160(17) 0.43398(12) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.3479 0.3666 0.4125 0.029 Uiso 1 1 calc R . . . .
C33 C 0.20425(19) 0.52341(18) 0.43255(14) 0.0304(4) Uani 1 1 d . . . . .
H33A H 0.2878 0.5442 0.4122 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.2005 0.5831 0.4870 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.1364 0.5259 0.3864 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.07046(17) 0.35421(17) 0.48545(13) 0.0248(4) Uani 1 1 d . . . . .
H34A H 0.0651 0.4102 0.5414 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.0724 0.2720 0.4962 0.037 Uiso 1 1 calc GR . . . .
H34C H -0.0044 0.3494 0.4425 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.223(2) . ?
O2 C2 1.223(2) . ?
O3 N5 1.228(2) . ?
O4 N5 1.229(2) . ?
O5 N6 1.232(2) . ?
O6 N6 1.226(2) . ?
O7 C19 1.373(2) . ?
O7 C21 1.438(2) . ?
O8 C22 1.410(2) . ?
O8 C23 1.425(2) . ?
O9 C24 1.416(2) . ?
O9 C25 1.424(2) . ?
O10 C26 1.434(2) . ?
O10 C27 1.430(2) . ?
O11 C18 1.387(2) . ?
O11 C28 1.441(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.379(2) . ?
N1 C15 1.435(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.371(2) . ?
N2 C3 1.392(2) . ?
N3 H3 0.8800 . ?
N3 C2 1.366(2) . ?
N3 C16 1.404(2) . ?
N4 H4 0.8800 . ?
N4 C2 1.393(2) . ?
N4 C9 1.381(2) . ?
N5 C6 1.459(2) . ?
N6 C12 1.458(2) . ?
C3 C4 1.402(2) . ?
C3 C8 1.403(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(3) . ?
C9 C14 1.409(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 C20 1.385(2) . ?
C16 C17 1.400(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 C19 1.401(2) . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.507(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O12 C29 1.219(3) . ?
N7 C29 1.328(3) . ?
N7 C30 1.445(3) . ?
N7 C31 1.457(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O13 C32 1.243(2) . ?
N8 C32 1.320(2) . ?
N8 C33 1.455(2) . ?
N8 C34 1.456(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C19 O7 C21 115.25(13) . . ?
C22 O8 C23 112.22(14) . . ?
C24 O9 C25 113.01(14) . . ?
C27 O10 C26 114.10(13) . . ?
C18 O11 C28 113.96(12) . . ?
C1 N1 H1 119.3 . . ?
C1 N1 C15 121.38(14) . . ?
C15 N1 H1 119.3 . . ?
C1 N2 H2 115.1 . . ?
C1 N2 C3 129.80(15) . . ?
C3 N2 H2 115.1 . . ?
C2 N3 H3 115.4 . . ?
C2 N3 C16 129.12(15) . . ?
C16 N3 H3 115.4 . . ?
C2 N4 H4 115.1 . . ?
C9 N4 H4 115.1 . . ?
C9 N4 C2 129.75(15) . . ?
O3 N5 O4 122.83(15) . . ?
O3 N5 C6 118.72(15) . . ?
O4 N5 C6 118.42(15) . . ?
O5 N6 C12 118.50(15) . . ?
O6 N6 O5 122.95(16) . . ?
O6 N6 C12 118.55(16) . . ?
O1 C1 N1 123.13(16) . . ?
O1 C1 N2 124.62(16) . . ?
N2 C1 N1 112.25(15) . . ?
O2 C2 N3 125.61(16) . . ?
O2 C2 N4 124.63(16) . . ?
N3 C2 N4 109.76(14) . . ?
N2 C3 C4 125.08(16) . . ?
N2 C3 C8 115.33(15) . . ?
C4 C3 C8 119.59(16) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.53(16) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.46(17) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 N5 120.32(16) . . ?
C7 C6 N5 118.22(15) . . ?
C7 C6 C5 121.40(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.38(17) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.58(17) . . ?
C7 C8 H8 119.7 . . ?
N4 C9 C10 124.90(16) . . ?
N4 C9 C14 116.16(15) . . ?
C10 C9 C14 118.94(16) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.90(17) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.82(17) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 N6 119.73(16) . . ?
C11 C12 C13 121.49(17) . . ?
C13 C12 N6 118.78(16) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.49(16) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.35(17) . . ?
C13 C14 H14 119.3 . . ?
C16 C15 N1 120.07(15) . . ?
C20 C15 N1 118.81(15) . . ?
C20 C15 C16 121.08(16) . . ?
C15 C16 N3 116.31(15) . . ?
C15 C16 C17 118.31(16) . . ?
C17 C16 N3 125.37(15) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.54(16) . . ?
C18 C17 H17 119.7 . . ?
O11 C18 C19 120.40(15) . . ?
C17 C18 O11 118.75(15) . . ?
C17 C18 C19 120.79(15) . . ?
O7 C19 C18 117.57(15) . . ?
O7 C19 C20 123.88(15) . . ?
C20 C19 C18 118.55(16) . . ?
C15 C20 C19 120.72(16) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O7 C21 H21A 110.0 . . ?
O7 C21 H21B 110.0 . . ?
O7 C21 C22 108.41(14) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O8 C22 C21 109.37(15) . . ?
O8 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O8 C23 H23A 109.0 . . ?
O8 C23 H23B 109.0 . . ?
O8 C23 C24 112.88(15) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
O9 C24 C23 109.00(16) . . ?
O9 C24 H24A 109.9 . . ?
O9 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O9 C25 H25A 109.1 . . ?
O9 C25 H25B 109.1 . . ?
O9 C25 C26 112.55(15) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
O10 C26 C25 108.09(14) . . ?
O10 C26 H26A 110.1 . . ?
O10 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O10 C27 H27A 108.8 . . ?
O10 C27 H27B 108.8 . . ?
O10 C27 C28 113.74(14) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
O11 C28 C27 108.26(14) . . ?
O11 C28 H28A 110.0 . . ?
O11 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 N7 C30 121.8(2) . . ?
C29 N7 C31 120.2(2) . . ?
C30 N7 C31 118.0(2) . . ?
O12 C29 N7 126.4(2) . . ?
O12 C29 H29 116.8 . . ?
N7 C29 H29 116.8 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 N8 C33 121.04(16) . . ?
C32 N8 C34 120.87(16) . . ?
C33 N8 C34 118.08(15) . . ?
O13 C32 N8 124.68(17) . . ?
O13 C32 H32 117.7 . . ?
N8 C32 H32 117.7 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
O3 N5 C6 C5 -9.9(3) . . . . ?
O3 N5 C6 C7 167.31(17) . . . . ?
O4 N5 C6 C5 171.91(18) . . . . ?
O4 N5 C6 C7 -10.8(3) . . . . ?
O5 N6 C12 C11 2.7(3) . . . . ?
O5 N6 C12 C13 -177.53(17) . . . . ?
O6 N6 C12 C11 -177.75(18) . . . . ?
O6 N6 C12 C13 2.0(3) . . . . ?
O7 C19 C20 C15 178.47(16) . . . . ?
O7 C21 C22 O8 -67.81(19) . . . . ?
O8 C23 C24 O9 -65.0(2) . . . . ?
O9 C25 C26 O10 -71.57(19) . . . . ?
O10 C27 C28 O11 -78.33(17) . . . . ?
O11 C18 C19 O7 4.5(2) . . . . ?
O11 C18 C19 C20 -175.97(15) . . . . ?
N1 C15 C16 N3 -3.4(2) . . . . ?
N1 C15 C16 C17 177.66(15) . . . . ?
N1 C15 C20 C19 -177.24(15) . . . . ?
N2 C3 C4 C5 -176.54(16) . . . . ?
N2 C3 C8 C7 177.44(17) . . . . ?
N3 C16 C17 C18 -178.65(16) . . . . ?
N4 C9 C10 C11 179.97(17) . . . . ?
N4 C9 C14 C13 -179.75(16) . . . . ?
N5 C6 C7 C8 -175.43(17) . . . . ?
N6 C12 C13 C14 -178.75(16) . . . . ?
C1 N1 C15 C16 105.13(19) . . . . ?
C1 N1 C15 C20 -77.1(2) . . . . ?
C1 N2 C3 C4 -12.1(3) . . . . ?
C1 N2 C3 C8 169.00(17) . . . . ?
C2 N3 C16 C15 174.27(17) . . . . ?
C2 N3 C16 C17 -6.9(3) . . . . ?
C2 N4 C9 C10 -1.1(3) . . . . ?
C2 N4 C9 C14 178.07(17) . . . . ?
C3 N2 C1 O1 1.3(3) . . . . ?
C3 N2 C1 N1 -179.56(16) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C3 C8 C7 -1.6(3) . . . . ?
C4 C5 C6 N5 176.18(16) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C3 -0.5(3) . . . . ?
C8 C3 C4 C5 2.4(3) . . . . ?
C9 N4 C2 O2 3.2(3) . . . . ?
C9 N4 C2 N3 -176.28(17) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C10 C11 C12 N6 179.03(17) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C15 N1 C1 O1 -22.0(3) . . . . ?
C15 N1 C1 N2 158.85(15) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 N3 C2 O2 -0.8(3) . . . . ?
C16 N3 C2 N4 178.70(16) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C16 C17 C18 O11 176.44(15) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 O7 -178.38(15) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 O11 C28 C27 178.92(14) . . . . ?
C18 C19 C20 C15 -1.0(3) . . . . ?
C19 O7 C21 C22 -172.01(14) . . . . ?
C20 C15 C16 N3 178.88(16) . . . . ?
C20 C15 C16 C17 0.0(2) . . . . ?
C21 O7 C19 C18 -179.63(15) . . . . ?
C21 O7 C19 C20 0.9(2) . . . . ?
C22 O8 C23 C24 -75.3(2) . . . . ?
C23 O8 C22 C21 173.25(14) . . . . ?
C24 O9 C25 C26 -91.16(18) . . . . ?
C25 O9 C24 C23 174.12(15) . . . . ?
C26 O10 C27 C28 -82.38(17) . . . . ?
C27 O10 C26 C25 -178.43(14) . . . . ?
C28 O11 C18 C17 104.21(17) . . . . ?
C28 O11 C18 C19 -78.63(19) . . . . ?
C30 N7 C29 O12 174.8(2) . . . . ?
C31 N7 C29 O12 -1.8(4) . . . . ?
C33 N8 C32 O13 -177.56(18) . . . . ?
C34 N8 C32 O13 1.6(3) . . . . ?

_olex2_date_sample_data_collection 17.9.2014
_olex2_submission_original_sample_id 'R1 + DMF'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_DMSO
_database_code_depnum_ccdc_archive 'CCDC 1425259'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H30 N6 O11, C2 H6 O S'
_chemical_formula_sum            'C30 H36 N6 O12 S'
_chemical_formula_weight         704.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 N6 O12 Na1 F1'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8481(3)
_cell_length_b                   10.1334(4)
_cell_length_c                   18.5466(6)
_cell_angle_alpha                86.562(3)
_cell_angle_beta                 89.252(3)
_cell_angle_gamma                80.827(3)
_cell_volume                     1638.69(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    134.41(10)
_cell_measurement_theta_max      74.2980
_cell_measurement_theta_min      4.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3294
_exptl_crystal_size_mid          0.1606
_exptl_crystal_size_min          0.0817
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9087
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         4.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      134.41(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -99.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851 -125.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega   59.00   99.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851  -45.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00  126.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851   45.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851  125.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega   76.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.2851  -94.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000 -150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1693412000
_diffrn_orient_matrix_UB_12      -0.0653700000
_diffrn_orient_matrix_UB_13      -0.0032045000
_diffrn_orient_matrix_UB_21      0.0424868000
_diffrn_orient_matrix_UB_22      0.1037017000
_diffrn_orient_matrix_UB_23      0.0504268000
_diffrn_orient_matrix_UB_31      -0.0249853000
_diffrn_orient_matrix_UB_32      -0.0936466000
_diffrn_orient_matrix_UB_33      0.0661177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5067
_reflns_number_total             5740
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1657
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O10A-C27A = O10A-C26A
 1.42 with sigma of 0.02
 C28A-C27A
 1.51 with sigma of 0.02
 O11A-C28A
 1.42 with sigma of 0.02
 C25B-O9B
 1.42 with sigma of 0.02
 C25A-O9B
 1.42 with sigma of 0.02
 O10B-C27B = O10B-C26B
 1.42 with sigma of 0.02
 C25B-C26B
 1.51 with sigma of 0.02
 C26A-C25A = C25B-C26B
 1.51 with sigma of 0.02
 C27B-C28B
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10A) = Uanis(O10B)
Uanis(C27B) = Uanis(C27A)
Uanis(O10B) = Uanis(O10A)
Uanis(C25B) = Uanis(C25A)
Uanis(C26A) = Uanis(C26B)
Uanis(C26B) = Uanis(C26A)
Uanis(C28B) = Uanis(C28A)
4. Others
 Fixed Sof: O10B(0.5) O11B(0.5) C25B(0.5) H25A(0.5) H25B(0.5) C26B(0.5)
 H26A(0.5) H26B(0.5) C27B(0.5) H27A(0.5) H27B(0.5) C28B(0.5) H28A(0.5)
 H28B(0.5) O10A(0.5) O11A(0.5) C25A(0.5) H40A(0.5) H40B(0.5) C26A(0.5)
 H41A(0.5) H41B(0.5) C27A(0.5) H43A(0.5) H43B(0.5) C28A(0.5) H44A(0.5) H44B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25B(H25A,
 H25B), C26B(H26A,H26B), C27B(H27A,H27B), C28B(H28A,H28B), C25A(H40A,H40B),
 C26A(H41A,H41B), C27A(H43A,H43B), C28A(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C14(H14), C17(H17), C20(H20)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26405(19) 1.33646(18) 0.32650(11) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.7138(2) 0.79939(19) 0.28293(10) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.1375(2) 1.9621(2) 0.14996(12) 0.0490(5) Uani 1 1 d . . . . .
O4 O 0.3507(3) 1.9389(2) 0.08968(12) 0.0559(6) Uani 1 1 d . . . . .
O5 O 1.1745(3) 0.5319(2) 0.01075(12) 0.0540(6) Uani 1 1 d . . . . .
O6 O 1.1247(3) 0.6931(2) -0.07051(12) 0.0616(7) Uani 1 1 d . . . . .
O7 O 0.2105(2) 0.9600(2) 0.52633(11) 0.0444(5) Uani 1 1 d . . . . .
O8 O 0.1390(2) 0.9189(2) 0.66988(11) 0.0481(5) Uani 1 1 d . . . . .
O9B O 0.1989(2) 0.6355(2) 0.70215(12) 0.0490(5) Uani 1 1 d D . . . .
N1 N 0.4965(2) 1.2182(2) 0.35830(11) 0.0291(4) Uani 1 1 d . . . . .
H1 H 0.5922 1.2217 0.3636 0.035 Uiso 1 1 calc R . . . .
N2 N 0.4820(2) 1.4231(2) 0.29757(12) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.5795 1.4097 0.3036 0.038 Uiso 1 1 calc R . . . .
N3 N 0.5490(2) 0.9981(2) 0.27385(12) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.5221 1.0695 0.2466 0.042 Uiso 1 1 calc R . . . .
N4 N 0.7075(3) 0.9379(2) 0.17949(12) 0.0357(5) Uani 1 1 d . . . . .
H4 H 0.6715 1.0173 0.1625 0.043 Uiso 1 1 calc R . . . .
N5 N 0.2653(3) 1.8999(2) 0.13658(13) 0.0407(5) Uani 1 1 d . . . . .
N6 N 1.1061(3) 0.6430(2) -0.01035(13) 0.0399(5) Uani 1 1 d . . . . .
C1 C 0.4030(3) 1.3267(2) 0.32808(12) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.6617(3) 0.9031(3) 0.24900(14) 0.0340(5) Uani 1 1 d . . . . .
C3 C 0.4204(3) 1.5395(2) 0.25819(13) 0.0288(5) Uani 1 1 d . . . . .
C4 C 0.2703(3) 1.6059(3) 0.26717(15) 0.0357(6) Uani 1 1 d . . . . .
H4A H 0.2044 1.5702 0.2996 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2205(3) 1.7247(3) 0.22773(15) 0.0377(6) Uani 1 1 d . . . . .
H5 H 0.1220 1.7705 0.2345 0.045 Uiso 1 1 calc R . . . .
C6 C 0.3180(3) 1.7750(2) 0.17823(14) 0.0335(5) Uani 1 1 d . . . . .
C7 C 0.4662(3) 1.7100(3) 0.16768(14) 0.0342(5) Uani 1 1 d . . . . .
H7 H 0.5301 1.7447 0.1339 0.041 Uiso 1 1 calc R . . . .
C8 C 0.5169(3) 1.5939(3) 0.20786(14) 0.0326(5) Uani 1 1 d . . . . .
H8 H 0.6166 1.5505 0.2017 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8044(3) 0.8593(3) 0.13452(14) 0.0320(5) Uani 1 1 d . . . . .
C10 C 0.8721(3) 0.7271(3) 0.15299(15) 0.0380(6) Uani 1 1 d . . . . .
H10 H 0.8509 0.6868 0.1976 0.046 Uiso 1 1 calc R . . . .
C11 C 0.9697(3) 0.6568(3) 0.10532(15) 0.0391(6) Uani 1 1 d . . . . .
H11 H 1.0160 0.5696 0.1179 0.047 Uiso 1 1 calc R . . . .
C12 C 0.9989(3) 0.7167(3) 0.03842(14) 0.0333(5) Uani 1 1 d . . . . .
C13 C 0.9288(3) 0.8448(3) 0.01756(14) 0.0341(5) Uani 1 1 d . . . . .
H13 H 0.9467 0.8826 -0.0281 0.041 Uiso 1 1 calc R . . . .
C14 C 0.8322(3) 0.9157(3) 0.06543(14) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.7846 1.0020 0.0519 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4391(3) 1.0993(2) 0.38131(13) 0.0277(5) Uani 1 1 d . . . . .
C16 C 0.4737(3) 0.9875(3) 0.34092(14) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.4241(3) 0.8678(3) 0.36586(18) 0.0441(7) Uani 1 1 d . . . . .
H17 H 0.4492 0.7913 0.3401 0.053 Uiso 1 1 calc R . . . .
C18 C 0.3391(3) 0.8633(3) 0.42793(19) 0.0465(7) Uani 1 1 d . . . . .
C19 C 0.2993(3) 0.9772(3) 0.46693(14) 0.0358(6) Uani 1 1 d . . . . .
C20 C 0.3511(3) 1.0943(2) 0.44391(13) 0.0297(5) Uani 1 1 d . . . . .
H20 H 0.3270 1.1701 0.4703 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1643(3) 1.0711(3) 0.56894(15) 0.0433(7) Uani 1 1 d . . . . .
H21A H 0.1113 1.1462 0.5395 0.052 Uiso 1 1 calc R . . . .
H21B H 0.2526 1.0985 0.5907 0.052 Uiso 1 1 calc R . . . .
C22 C 0.0596(3) 1.0261(4) 0.62607(16) 0.0491(7) Uani 1 1 d . . . . .
H22A H 0.0213 1.1000 0.6556 0.059 Uiso 1 1 calc R . . . .
H22B H -0.0272 0.9975 0.6036 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0337(3) 0.8530(3) 0.71189(17) 0.0483(7) Uani 1 1 d . . . . .
H23A H -0.0434 0.8283 0.6808 0.058 Uiso 1 1 calc R . . . .
H23B H -0.0174 0.9124 0.7469 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1207(4) 0.7313(4) 0.74951(17) 0.0529(8) Uani 1 1 d . . . . .
H24A H 0.1954 0.7585 0.7810 0.063 Uiso 1 1 calc R . . . .
H24B H 0.0504 0.6881 0.7797 0.063 Uiso 1 1 calc R . . . .
O10B O 0.290(2) 0.517(4) 0.5665(9) 0.0690(17) Uani 0.5 1 d D . P A 2
O11B O 0.2705(6) 0.7501(5) 0.4380(4) 0.0424(13) Uani 0.5 1 d . . P A 2
C25B C 0.114(3) 0.565(2) 0.6581(8) 0.0641(16) Uani 0.5 1 d D . P A 2
H25A H 0.0056 0.5924 0.6675 0.077 Uiso 0.5 1 calc R . P A 2
H25B H 0.1391 0.4702 0.6709 0.077 Uiso 0.5 1 calc R . P A 2
C26B C 0.1448(9) 0.5902(7) 0.5788(4) 0.0578(12) Uani 0.5 1 d D . P A 2
H26A H 0.0682 0.5596 0.5498 0.069 Uiso 0.5 1 calc R . P A 2
H26B H 0.1442 0.6848 0.5669 0.069 Uiso 0.5 1 calc R . P A 2
C27B C 0.3128(10) 0.5193(8) 0.4907(4) 0.0667(15) Uani 0.5 1 d D . P A 2
H27A H 0.2158 0.5213 0.4666 0.080 Uiso 0.5 1 calc R . P A 2
H27B H 0.3809 0.4392 0.4780 0.080 Uiso 0.5 1 calc R . P A 2
C28B C 0.383(2) 0.6435(14) 0.4660(6) 0.087(3) Uani 0.5 1 d D . P A 2
H28A H 0.4334 0.6735 0.5066 0.104 Uiso 0.5 1 calc R . P A 2
H28B H 0.4592 0.6199 0.4291 0.104 Uiso 0.5 1 calc R . P A 2
S1 S 0.45098(7) 1.31240(6) 0.11818(3) 0.03589(19) Uani 1 1 d . . . . .
O12 O 0.5551(2) 1.2057(2) 0.16115(11) 0.0431(5) Uani 1 1 d . . . . .
C29 C 0.2623(3) 1.2843(3) 0.14064(15) 0.0419(6) Uani 1 1 d . . . . .
H29A H 0.2539 1.1926 0.1340 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.1902 1.3418 0.1099 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.2408 1.3036 0.1901 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.4580(4) 1.2610(3) 0.02817(15) 0.0469(7) Uani 1 1 d . . . . .
H30A H 0.5580 1.2647 0.0082 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.3828 1.3196 -0.0005 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.4369 1.1710 0.0281 0.070 Uiso 1 1 calc GR . . . .
O10A O 0.278(2) 0.531(4) 0.5618(9) 0.0690(17) Uani 0.5 1 d D . P A 1
O11A O 0.2948(10) 0.7548(9) 0.4700(4) 0.069(2) Uani 0.5 1 d D . P A 1
C25A C 0.096(2) 0.568(2) 0.6655(9) 0.0641(16) Uani 0.5 1 d D . P A 1
H40A H 0.0236 0.6313 0.6371 0.077 Uiso 0.5 1 calc R . P A 1
H40B H 0.0399 0.5180 0.6998 0.077 Uiso 0.5 1 calc R . P A 1
C26A C 0.1951(9) 0.4726(7) 0.6165(4) 0.0578(12) Uani 0.5 1 d D . P A 1
H41A H 0.2669 0.4117 0.6466 0.069 Uiso 0.5 1 calc R . P A 1
H41B H 0.1291 0.4194 0.5939 0.069 Uiso 0.5 1 calc R . P A 1
C27A C 0.2122(10) 0.5556(8) 0.4921(4) 0.0667(15) Uani 0.5 1 d D . P A 1
H43A H 0.1117 0.6097 0.4947 0.080 Uiso 0.5 1 calc R . P A 1
H43B H 0.2022 0.4720 0.4712 0.080 Uiso 0.5 1 calc R . P A 1
C28A C 0.3256(18) 0.6334(13) 0.4451(6) 0.087(3) Uani 0.5 1 d D . P A 1
H44A H 0.4317 0.5938 0.4534 0.104 Uiso 0.5 1 calc R . P A 1
H44B H 0.3034 0.6350 0.3939 0.104 Uiso 0.5 1 calc R . P A 1


_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 1.218(3) . ?
O2 C2 1.219(3) . ?
O3 N5 1.234(3) . ?
O4 N5 1.233(3) . ?
O5 N6 1.234(3) . ?
O6 N6 1.218(3) . ?
O7 C19 1.364(3) . ?
O7 C21 1.418(4) . ?
O8 C22 1.414(4) . ?
O8 C23 1.427(3) . ?
O9B C24 1.437(4) . ?
O9B C25B 1.412(15) . ?
O9B C25A 1.425(15) . ?
N1 C1 1.362(3) . ?
N1 C15 1.422(3) . ?
N2 C1 1.380(3) . ?
N2 C3 1.387(3) . ?
N3 C2 1.367(3) . ?
N3 C16 1.410(3) . ?
N4 C2 1.388(3) . ?
N4 C9 1.381(3) . ?
N5 C6 1.456(3) . ?
N6 C12 1.452(3) . ?
C3 C4 1.403(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.370(4) . ?
C9 C10 1.402(4) . ?
C9 C14 1.406(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.377(4) . ?
C15 C16 1.387(4) . ?
C15 C20 1.392(3) . ?
C16 C17 1.405(4) . ?
C17 C18 1.370(4) . ?
C18 C19 1.394(4) . ?
C18 O11B 1.382(6) . ?
C18 O11A 1.413(8) . ?
C19 C20 1.382(4) . ?
C21 C22 1.497(4) . ?
C23 C24 1.486(5) . ?
O10B C26B 1.40(2) . ?
O10B C27B 1.417(15) . ?
O11B C28B 1.423(18) . ?
C25B C26B 1.507(13) . ?
C27B C28B 1.532(12) . ?
S1 O12 1.500(2) . ?
S1 C29 1.778(3) . ?
S1 C30 1.776(3) . ?
O10A C26A 1.40(2) . ?
O10A C27A 1.417(17) . ?
O11A C28A 1.327(14) . ?
C25A C26A 1.528(18) . ?
C27A C28A 1.592(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
C19 O7 C21 118.3(2) . . ?
C22 O8 C23 110.4(2) . . ?
C25B O9B C24 119.9(10) . . ?
C25A O9B C24 112.4(9) . . ?
C1 N1 C15 121.29(19) . . ?
C1 N2 C3 126.8(2) . . ?
C2 N3 C16 124.7(2) . . ?
C9 N4 C2 127.4(2) . . ?
O3 N5 C6 118.5(2) . . ?
O4 N5 O3 123.0(2) . . ?
O4 N5 C6 118.5(2) . . ?
O5 N6 C12 118.7(2) . . ?
O6 N6 O5 122.6(2) . . ?
O6 N6 C12 118.7(2) . . ?
O1 C1 N1 123.6(2) . . ?
O1 C1 N2 123.3(2) . . ?
N1 C1 N2 113.1(2) . . ?
O2 C2 N3 124.4(2) . . ?
O2 C2 N4 124.0(2) . . ?
N3 C2 N4 111.6(2) . . ?
N2 C3 C4 123.8(2) . . ?
N2 C3 C8 117.1(2) . . ?
C4 C3 C8 119.1(2) . . ?
C5 C4 C3 119.9(2) . . ?
C6 C5 C4 119.6(2) . . ?
C5 C6 N5 119.5(2) . . ?
C5 C6 C7 121.6(2) . . ?
C7 C6 N5 118.9(2) . . ?
C8 C7 C6 119.0(2) . . ?
C7 C8 C3 120.9(2) . . ?
N4 C9 C10 124.0(2) . . ?
N4 C9 C14 117.2(2) . . ?
C10 C9 C14 118.8(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 119.7(2) . . ?
C11 C12 N6 119.1(2) . . ?
C13 C12 N6 119.5(2) . . ?
C13 C12 C11 121.4(2) . . ?
C14 C13 C12 118.9(2) . . ?
C13 C14 C9 120.9(2) . . ?
C16 C15 N1 118.9(2) . . ?
C16 C15 C20 120.4(2) . . ?
C20 C15 N1 120.6(2) . . ?
C15 C16 N3 119.7(2) . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 N3 121.3(2) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 O11B 114.2(4) . . ?
C17 C18 O11A 131.7(4) . . ?
C19 C18 O11A 107.1(4) . . ?
O11B C18 C19 123.6(3) . . ?
O7 C19 C18 114.7(2) . . ?
O7 C19 C20 125.9(3) . . ?
C20 C19 C18 119.4(2) . . ?
C19 C20 C15 120.2(2) . . ?
O7 C21 C22 106.4(3) . . ?
O8 C22 C21 110.0(2) . . ?
O8 C23 C24 108.3(2) . . ?
O9B C24 C23 114.5(3) . . ?
C26B O10B C27B 106.9(13) . . ?
C18 O11B C28B 108.0(6) . . ?
O9B C25B C26B 112.6(12) . . ?
O10B C26B C25B 105.2(12) . . ?
O10B C27B C28B 109.5(17) . . ?
O11B C28B C27B 112.3(11) . . ?
O12 S1 C29 105.34(13) . . ?
O12 S1 C30 105.98(13) . . ?
C30 S1 C29 98.42(15) . . ?
C26A O10A C27A 118(2) . . ?
C28A O11A C18 118.4(8) . . ?
O9B C25A C26A 106.2(13) . . ?
O10A C26A C25A 117.0(16) . . ?
O10A C27A C28A 105.9(13) . . ?
O11A C28A C27A 101.5(10) . . ?

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
O3 N5 C6 C5 4.5(4) . . . . ?
O3 N5 C6 C7 -174.8(2) . . . . ?
O4 N5 C6 C5 -175.7(3) . . . . ?
O4 N5 C6 C7 5.0(4) . . . . ?
O5 N6 C12 C11 -3.9(4) . . . . ?
O5 N6 C12 C13 175.8(3) . . . . ?
O6 N6 C12 C11 176.0(3) . . . . ?
O6 N6 C12 C13 -4.4(4) . . . . ?
O7 C19 C20 C15 -178.8(2) . . . . ?
O7 C21 C22 O8 61.6(3) . . . . ?
O8 C23 C24 O9B -60.7(4) . . . . ?
O9B C25B C26B O10B 74(2) . . . . ?
O9B C25A C26A O10A -62.8(19) . . . . ?
N1 C15 C16 N3 -7.5(3) . . . . ?
N1 C15 C16 C17 176.5(2) . . . . ?
N1 C15 C20 C19 -178.2(2) . . . . ?
N2 C3 C4 C5 177.2(2) . . . . ?
N2 C3 C8 C7 -178.8(2) . . . . ?
N3 C16 C17 C18 -174.0(3) . . . . ?
N4 C9 C10 C11 -178.7(3) . . . . ?
N4 C9 C14 C13 179.2(2) . . . . ?
N5 C6 C7 C8 178.7(2) . . . . ?
N6 C12 C13 C14 -177.4(2) . . . . ?
C1 N1 C15 C16 106.7(3) . . . . ?
C1 N1 C15 C20 -74.1(3) . . . . ?
C1 N2 C3 C4 27.6(4) . . . . ?
C1 N2 C3 C8 -153.9(2) . . . . ?
C2 N3 C16 C15 140.4(3) . . . . ?
C2 N3 C16 C17 -43.7(4) . . . . ?
C2 N4 C9 C10 0.7(4) . . . . ?
C2 N4 C9 C14 178.9(2) . . . . ?
C3 N2 C1 O1 -3.6(4) . . . . ?
C3 N2 C1 N1 174.7(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C3 C8 C7 -0.2(4) . . . . ?
C4 C5 C6 N5 179.8(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C8 C3 C4 C5 -1.3(4) . . . . ?
C9 N4 C2 O2 7.2(4) . . . . ?
C9 N4 C2 N3 -171.5(2) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C9 C14 C13 -2.6(4) . . . . ?
C10 C11 C12 N6 178.0(3) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C11 C12 C13 C14 2.3(4) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C14 C9 C10 C11 3.1(4) . . . . ?
C15 N1 C1 O1 9.2(4) . . . . ?
C15 N1 C1 N2 -169.2(2) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 N3 C2 O2 -2.3(4) . . . . ?
C16 N3 C2 N4 176.4(2) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 C17 C18 O11B 166.8(4) . . . . ?
C16 C17 C18 O11A -169.3(5) . . . . ?
C17 C18 C19 O7 178.0(3) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C17 C18 O11B C28B 80.1(8) . . . . ?
C17 C18 O11A C28A -6.9(12) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 O11B C28B C27B 170.8(7) . . . . ?
C18 O11A C28A C27A -161.8(7) . . . . ?
C19 O7 C21 C22 175.7(2) . . . . ?
C19 C18 O11B C28B -114.1(7) . . . . ?
C19 C18 O11A C28A -177.8(9) . . . . ?
C20 C15 C16 N3 173.3(2) . . . . ?
C20 C15 C16 C17 -2.7(4) . . . . ?
C21 O7 C19 C18 -179.7(2) . . . . ?
C21 O7 C19 C20 0.6(4) . . . . ?
C22 O8 C23 C24 172.8(3) . . . . ?
C23 O8 C22 C21 -165.1(3) . . . . ?
C24 O9B C25B C26B 119.9(13) . . . . ?
C24 O9B C25A C26A 178.8(9) . . . . ?
O10B C27B C28B O11B -98.5(12) . . . . ?
O11B C18 C19 O7 13.1(5) . . . . ?
O11B C18 C19 C20 -167.2(4) . . . . ?
O11B C18 O11A C28A 49.3(11) . . . . ?
C25B O9B C24 C23 -67.7(11) . . . . ?
C25B O9B C25A C26A 23(13) . . . . ?
C26B O10B C27B C28B 88(2) . . . . ?
C27B O10B C26B C25B 170.5(19) . . . . ?
O10A C27A C28A O11A -75.4(17) . . . . ?
O11A C18 C19 O7 -9.9(5) . . . . ?
O11A C18 C19 C20 169.8(4) . . . . ?
O11A C18 O11B C28B -57.0(12) . . . . ?
C25A O9B C24 C23 -71.7(11) . . . . ?
C25A O9B C25B C26B 146(16) . . . . ?
C26A O10A C27A C28A 175(2) . . . . ?
C27A O10A C26A C25A -95(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 12 0.0860 -1.0000 -1.0000 12.0000 -0.1424 0.4589 0.9120
1 1 -12 0.0821 1.0000 1.0000 -12.0000 0.1424 -0.4589 -0.9120
0 6 1 0.1524 0.0000 6.0000 1.0000 -0.3954 0.6726 -0.4958
-6 -1 -1 0.0334 -6.0000 -1.0000 -1.0000 -0.9475 -0.4090 0.1774
6 1 1 0.0482 6.0000 1.0000 1.0000 0.9475 0.4090 -0.1774
1 0 -12 0.0751 1.0000 -0.0000 -12.0000 0.2078 -0.5626 -0.8184
-1 0 12 0.0761 -1.0000 0.0000 12.0000 -0.2078 0.5626 0.8184
4 -1 -7 0.0858 4.0000 -1.0000 -7.0000 0.7652 -0.2867 -0.4691
4 -4 -3 0.1115 4.0000 -4.0000 -3.0000 0.9485 -0.3961 0.0763
4 5 2 0.1181 4.0000 5.0000 2.0000 0.3441 0.7893 -0.4359
0 -6 -3 0.1540 -0.0000 -6.0000 -3.0000 0.4018 -0.7735 0.3635

_olex2_date_sample_data_collection 26.9.2014
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_NaCl
_database_code_depnum_ccdc_archive 'CCDC 1425260'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C28 H30 Cl N6 Na O11)'
_chemical_formula_sum            'C56 H60 Cl2 N12 Na2 O22'
_chemical_formula_weight         1370.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H30 N6 O11 Na1 Cl1'
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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.83850(18)
_cell_length_b                   23.7838(3)
_cell_length_c                   18.5462(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8013(11)
_cell_angle_gamma                90
_cell_volume                     6985.69(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11513
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.6500
_cell_measurement_theta_min      3.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.3592
_exptl_crystal_size_mid          0.2337
_exptl_crystal_size_min          0.179
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25224
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -57.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega -130.00  -33.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -30.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   99.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00  151.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   96.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   64.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  127.00  178.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   90.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   98.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0872456000
_diffrn_orient_matrix_UB_12      0.0044469000
_diffrn_orient_matrix_UB_13      0.0352707000
_diffrn_orient_matrix_UB_21      -0.0415620000
_diffrn_orient_matrix_UB_22      -0.0250638000
_diffrn_orient_matrix_UB_23      -0.0683069000
_diffrn_orient_matrix_UB_31      0.0109579000
_diffrn_orient_matrix_UB_32      -0.0595891000
_diffrn_orient_matrix_UB_33      0.0314406000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10679
_reflns_number_total             12292
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.107
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         12292
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+3.7698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2092
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Rigid bond restraints
 C28B, O8C, O9C, O10C, C23C, C24C, C25C, C26C, C27C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8B, O9B, O10B, C23B, C24B, C25B, C26B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C23C) = Uanis(C23B)
4. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) H28D(0.5) O8B(0.5) O9B(0.5) O10B(0.5) C23B(0.5) H23A(0.5) H23B(0.5)
 C24B(0.5) H24A(0.5) H24B(0.5) C25B(0.5) H25A(0.5) H25B(0.5) C26B(0.5)
 H26A(0.5) H26B(0.5) C27B(0.5) H27A(0.5) H27B(0.5) O8C(0.5) O9C(0.5) O10C(0.5)
 C23C(0.5) H23C(0.5) H23D(0.5) C24C(0.5) H24C(0.5) H24D(0.5) C25C(0.5)
 H25C(0.5) H25D(0.5) C26C(0.5) H26C(0.5) H26D(0.5) C27C(0.5) H27C(0.5) H27D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21C,H21D), C22A(H22E,H22F), C23A(H23E,H23F), C24A(H24E,H24F), C25A(H25E,
 H25F), C26A(H26E,H26F), C27A(H27E,H27F), C28A(H28E,H28F), C21B(H21A,H21B),
 C22B(H22A,H22B), C22B(H22C,H22D), C28B(H28A,H28B), C28B(H28C,H28D), C23B(H23A,
 H23B), C24B(H24A,H24B), C25B(H25A,H25B), C26B(H26A,H26B), C27B(H27A,H27B),
 C23C(H23C,H23D), C24C(H24C,H24D), C25C(H25C,H25D), C26C(H26C,H26D), C27C(H27C,
 H27D)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N2A(H2A), N3A(H3A), N4A(H4A), C4A(H4AA), C5A(H5A), C7A(H7A),
 C8A(H8A), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C17A(H17A),
 C20A(H20A), N1B(H1B), N2B(H2B), N3B(H3B), N4B(H4B), C4B(H4BA), C5B(H5B),
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C13B(H13B), C14B(H14B), C17B(H17B),
  C20B(H20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.73771(5) 0.36228(3) 0.46768(4) 0.0448(2) Uani 1 1 d . . . . .
Na1 Na 0.58150(7) 0.32912(5) 0.48628(6) 0.0420(3) Uani 1 1 d . . . . .
O1A O 0.45753(14) 0.51611(13) 0.20736(13) 0.0639(7) Uani 1 1 d . . . . .
O2A O 0.18130(12) 0.48612(8) 0.36406(10) 0.0371(4) Uani 1 1 d . . . . .
O3A O 0.4674(2) 0.60024(16) -0.14695(13) 0.0784(9) Uani 1 1 d . . . . .
O4A O 0.3577(2) 0.65280(15) -0.14660(14) 0.0798(9) Uani 1 1 d . . . . .
O5A O -0.24762(14) 0.52809(13) 0.40513(13) 0.0612(7) Uani 1 1 d . . . . .
O6A O -0.24064(15) 0.61154(13) 0.44852(15) 0.0634(7) Uani 1 1 d . . . . .
O7A O 0.53212(11) 0.37504(8) 0.38170(9) 0.0329(4) Uani 1 1 d . . . . .
O8A O 0.56566(13) 0.26174(9) 0.39456(13) 0.0470(5) Uani 1 1 d . . . . .
O9A O 0.61252(14) 0.24212(10) 0.53577(14) 0.0539(6) Uani 1 1 d . . . . .
O10A O 0.52136(13) 0.32277(9) 0.60477(12) 0.0464(5) Uani 1 1 d . . . . .
O11A O 0.49634(12) 0.40748(8) 0.51235(9) 0.0334(4) Uani 1 1 d . . . . .
N1A N 0.34121(14) 0.51564(10) 0.27891(11) 0.0335(5) Uani 1 1 d . . . . .
H1A H 0.2898 0.5269 0.2822 0.040 Uiso 1 1 calc R . . . .
N2A N 0.33408(14) 0.55463(11) 0.16615(12) 0.0365(5) Uani 1 1 d . . . . .
H2A H 0.2845 0.5643 0.1798 0.044 Uiso 1 1 calc R . . . .
N3A N 0.28377(14) 0.53781(9) 0.42025(11) 0.0321(5) Uani 1 1 d . . . . .
H3A H 0.2954 0.5706 0.4371 0.039 Uiso 1 1 calc R . . . .
N4A N 0.14577(13) 0.55737(9) 0.44166(11) 0.0305(4) Uani 1 1 d . . . . .
H4A H 0.1673 0.5818 0.4707 0.037 Uiso 1 1 calc R . . . .
N5A N 0.4056(2) 0.61942(15) -0.11741(15) 0.0609(8) Uani 1 1 d . . . . .
N6A N -0.20700(16) 0.56751(12) 0.42844(12) 0.0444(6) Uani 1 1 d . . . . .
C1A C 0.38342(17) 0.52680(13) 0.21606(14) 0.0357(6) Uani 1 1 d . . . . .
C2A C 0.20231(17) 0.52401(11) 0.40607(13) 0.0309(5) Uani 1 1 d . . . . .
C3A C 0.35535(17) 0.56900(12) 0.09608(14) 0.0345(5) Uani 1 1 d . . . . .
C4A C 0.43166(19) 0.55504(13) 0.06398(15) 0.0406(6) Uani 1 1 d . . . . .
H4AA H 0.4722 0.5347 0.0897 0.049 Uiso 1 1 calc R . . . .
C5A C 0.4470(2) 0.57146(15) -0.00607(16) 0.0467(7) Uani 1 1 d . . . . .
H5A H 0.4980 0.5625 -0.0275 0.056 Uiso 1 1 calc R . . . .
C6A C 0.3862(2) 0.60132(14) -0.04404(15) 0.0461(7) Uani 1 1 d . . . . .
C7A C 0.3105(2) 0.61448(15) -0.01441(16) 0.0481(7) Uani 1 1 d . . . . .
H7A H 0.2701 0.6342 -0.0410 0.058 Uiso 1 1 calc R . . . .
C8A C 0.29429(19) 0.59821(14) 0.05571(16) 0.0431(7) Uani 1 1 d . . . . .
H8A H 0.2425 0.6067 0.0761 0.052 Uiso 1 1 calc R . . . .
C9A C 0.05818(16) 0.55661(11) 0.43665(12) 0.0291(5) Uani 1 1 d . . . . .
C10A C 0.01080(18) 0.51559(12) 0.40047(14) 0.0361(6) Uani 1 1 d . . . . .
H10A H 0.0376 0.4859 0.3775 0.043 Uiso 1 1 calc R . . . .
C11A C -0.07688(18) 0.51956(13) 0.39903(14) 0.0390(6) Uani 1 1 d . . . . .
H11A H -0.1091 0.4924 0.3753 0.047 Uiso 1 1 calc R . . . .
C12A C -0.11564(17) 0.56376(12) 0.43284(13) 0.0346(6) Uani 1 1 d . . . . .
C13A C -0.07042(18) 0.60451(13) 0.46962(15) 0.0405(6) Uani 1 1 d . . . . .
H13A H -0.0979 0.6340 0.4925 0.049 Uiso 1 1 calc R . . . .
C14A C 0.01649(18) 0.60050(12) 0.47160(15) 0.0372(6) Uani 1 1 d . . . . .
H14A H 0.0479 0.6274 0.4966 0.045 Uiso 1 1 calc R . . . .
C15A C 0.37740(16) 0.48690(11) 0.33798(13) 0.0299(5) Uani 1 1 d . . . . .
C16A C 0.35083(16) 0.49892(11) 0.40769(13) 0.0303(5) Uani 1 1 d . . . . .
C17A C 0.38991(16) 0.47320(11) 0.46661(12) 0.0290(5) Uani 1 1 d . . . . .
H17A H 0.3732 0.4826 0.5129 0.035 Uiso 1 1 calc R . . . .
C18A C 0.45312(15) 0.43405(11) 0.45753(13) 0.0289(5) Uani 1 1 d . . . . .
C19A C 0.47392(15) 0.41788(10) 0.38718(13) 0.0286(5) Uani 1 1 d . . . . .
C20A C 0.43770(16) 0.44458(11) 0.32847(13) 0.0313(5) Uani 1 1 d . . . . .
H20A H 0.4534 0.4344 0.2821 0.038 Uiso 1 1 calc R . . . .
C21A C 0.52491(18) 0.33856(12) 0.32003(14) 0.0366(6) Uani 1 1 d . . . . .
H21C H 0.5375 0.3591 0.2763 0.044 Uiso 1 1 calc R . . . .
H21D H 0.4680 0.3238 0.3158 0.044 Uiso 1 1 calc R . . . .
C22A C 0.5868(2) 0.29154(13) 0.33086(17) 0.0455(7) Uani 1 1 d . . . . .
H22E H 0.5848 0.2664 0.2897 0.055 Uiso 1 1 calc R . . . .
H22F H 0.6436 0.3065 0.3353 0.055 Uiso 1 1 calc R . . . .
C23A C 0.6266(2) 0.21856(14) 0.4132(2) 0.0566(9) Uani 1 1 d . . . . .
H23E H 0.6832 0.2342 0.4139 0.068 Uiso 1 1 calc R . . . .
H23F H 0.6243 0.1884 0.3780 0.068 Uiso 1 1 calc R . . . .
C24A C 0.6053(2) 0.19658(14) 0.4859(2) 0.0596(9) Uani 1 1 d . . . . .
H24E H 0.5482 0.1818 0.4856 0.072 Uiso 1 1 calc R . . . .
H24F H 0.6438 0.1666 0.4996 0.072 Uiso 1 1 calc R . . . .
C25A C 0.5775(2) 0.23126(16) 0.6041(2) 0.0621(10) Uani 1 1 d . . . . .
H25E H 0.6118 0.2039 0.6300 0.074 Uiso 1 1 calc R . . . .
H25F H 0.5209 0.2162 0.5984 0.074 Uiso 1 1 calc R . . . .
C26A C 0.5752(2) 0.28532(17) 0.6451(2) 0.0584(9) Uani 1 1 d . . . . .
H26E H 0.5530 0.2792 0.6929 0.070 Uiso 1 1 calc R . . . .
H26F H 0.6315 0.3010 0.6498 0.070 Uiso 1 1 calc R . . . .
C27A C 0.5214(2) 0.37870(14) 0.63243(15) 0.0436(7) Uani 1 1 d . . . . .
H27E H 0.5783 0.3939 0.6326 0.052 Uiso 1 1 calc R . . . .
H27F H 0.5009 0.3790 0.6814 0.052 Uiso 1 1 calc R . . . .
C28A C 0.46452(17) 0.41346(12) 0.58427(13) 0.0357(6) Uani 1 1 d . . . . .
H28E H 0.4068 0.4000 0.5865 0.043 Uiso 1 1 calc R . . . .
H28F H 0.4658 0.4526 0.5990 0.043 Uiso 1 1 calc R . . . .
Cl2 Cl 0.12481(5) 0.41039(4) -0.22061(4) 0.0521(2) Uani 1 1 d . . . . .
Na2 Na 0.18257(9) 0.50504(5) -0.16518(6) 0.0495(3) Uani 1 1 d . . . . .
O1B O 0.18645(12) 0.58256(9) 0.23776(10) 0.0394(4) Uani 1 1 d . . . . .
O2B O 0.22461(17) 0.36444(9) 0.16999(10) 0.0488(5) Uani 1 1 d . . . . .
O3B O 0.0679(2) 0.83088(15) 0.4669(2) 0.0958(12) Uani 1 1 d . . . . .
O4B O 0.19831(16) 0.80659(11) 0.47673(15) 0.0631(7) Uani 1 1 d . . . . .
O5B O 0.40203(16) 0.16673(9) 0.39553(14) 0.0540(6) Uani 1 1 d . . . . .
O6B O 0.38717(18) 0.21043(11) 0.49639(13) 0.0606(6) Uani 1 1 d . . . . .
O7B O 0.09623(13) 0.53454(8) -0.06906(9) 0.0359(4) Uani 1 1 d . . . . .
O11B O 0.21553(12) 0.45971(9) -0.05612(10) 0.0379(4) Uani 1 1 d . . . . .
N1B N 0.06558(15) 0.54365(10) 0.19189(12) 0.0365(5) Uani 1 1 d . . . . .
H1B H 0.0148 0.5345 0.2028 0.044 Uiso 1 1 calc R . . . .
N2B N 0.05681(15) 0.61597(10) 0.27148(12) 0.0360(5) Uani 1 1 d . . . . .
H2B H 0.0036 0.6093 0.2679 0.043 Uiso 1 1 calc R . . . .
N3B N 0.17940(15) 0.45153(10) 0.20406(11) 0.0362(5) Uani 1 1 d . . . . .
H3B H 0.1698 0.4721 0.2412 0.043 Uiso 1 1 calc R . . . .
N4B N 0.22742(16) 0.38952(9) 0.28899(11) 0.0362(5) Uani 1 1 d . . . . .
H4B H 0.2129 0.4160 0.3178 0.043 Uiso 1 1 calc R . . . .
N5B N 0.1267(2) 0.80022(13) 0.45179(17) 0.0583(8) Uani 1 1 d . . . . .
N6B N 0.37838(16) 0.20713(10) 0.43078(14) 0.0424(6) Uani 1 1 d . . . . .
C1B C 0.10822(17) 0.58132(11) 0.23405(14) 0.0339(5) Uani 1 1 d . . . . .
C2B C 0.21184(17) 0.39899(11) 0.21608(14) 0.0340(5) Uani 1 1 d . . . . .
C3B C 0.08057(18) 0.66152(11) 0.31539(13) 0.0338(5) Uani 1 1 d . . . . .
C4B C 0.16117(17) 0.67034(12) 0.34430(14) 0.0349(5) Uani 1 1 d . . . . .
H4BA H 0.2048 0.6456 0.3337 0.042 Uiso 1 1 calc R . . . .
C5B C 0.17617(18) 0.71636(12) 0.38916(14) 0.0365(6) Uani 1 1 d . . . . .
H5B H 0.2296 0.7224 0.4091 0.044 Uiso 1 1 calc R . . . .
C6B C 0.1113(2) 0.75252(13) 0.40347(15) 0.0432(7) Uani 1 1 d . . . . .
C7B C 0.0304(2) 0.74510(15) 0.37498(18) 0.0519(8) Uani 1 1 d . . . . .
H7B H -0.0124 0.7706 0.3851 0.062 Uiso 1 1 calc R . . . .
C8B C 0.0151(2) 0.69918(14) 0.33142(15) 0.0439(7) Uani 1 1 d . . . . .
H8B H -0.0389 0.6931 0.3126 0.053 Uiso 1 1 calc R . . . .
C9B C 0.26336(17) 0.34265(11) 0.32052(13) 0.0327(5) Uani 1 1 d . . . . .
C10B C 0.28004(19) 0.29204(12) 0.28389(15) 0.0384(6) Uani 1 1 d . . . . .
H10B H 0.2660 0.2882 0.2353 0.046 Uiso 1 1 calc R . . . .
C11B C 0.31765(19) 0.24813(12) 0.32132(15) 0.0394(6) Uani 1 1 d . . . . .
H11B H 0.3294 0.2146 0.2977 0.047 Uiso 1 1 calc R . . . .
C12B C 0.33772(17) 0.25399(11) 0.39309(15) 0.0361(6) Uani 1 1 d . . . . .
C13B C 0.32117(18) 0.30278(12) 0.43069(14) 0.0372(6) Uani 1 1 d . . . . .
H13B H 0.3347 0.3058 0.4795 0.045 Uiso 1 1 calc R . . . .
C14B C 0.28437(19) 0.34663(11) 0.39417(14) 0.0366(6) Uani 1 1 d . . . . .
H14B H 0.2730 0.3798 0.4187 0.044 Uiso 1 1 calc R . . . .
C15B C 0.10367(17) 0.51896(11) 0.12969(13) 0.0315(5) Uani 1 1 d . . . . .
C16B C 0.16056(17) 0.47447(11) 0.13587(13) 0.0325(5) Uani 1 1 d . . . . .
C17B C 0.19994(17) 0.45472(11) 0.07360(14) 0.0340(5) Uani 1 1 d . . . . .
H17B H 0.2409 0.4268 0.0774 0.041 Uiso 1 1 calc R . . . .
C18B C 0.17853(17) 0.47623(11) 0.00691(13) 0.0317(5) Uani 1 1 d . . . . .
C19B C 0.11589(17) 0.51762(11) 0.00026(13) 0.0319(5) Uani 1 1 d . . . . .
C20B C 0.08011(16) 0.53955(11) 0.06197(14) 0.0322(5) Uani 1 1 d . . . . .
H20B H 0.0402 0.5681 0.0582 0.039 Uiso 1 1 calc R . . . .
C21B C 0.0468(2) 0.58480(12) -0.07832(15) 0.0427(7) Uani 1 1 d . . . . .
H21A H 0.0739 0.6163 -0.0541 0.051 Uiso 1 1 calc R . . . .
H21B H -0.0090 0.5798 -0.0585 0.051 Uiso 1 1 calc R . . . .
C22B C 0.0409(3) 0.59525(14) -0.15823(17) 0.0562(9) Uani 1 1 d . . . . .
H22A H 0.0104 0.5644 -0.1807 0.067 Uiso 0.5 1 calc R . P A 1
H22B H 0.0085 0.6293 -0.1667 0.067 Uiso 0.5 1 calc R . P A 1
H22C H 0.0131 0.6307 -0.1686 0.067 Uiso 0.5 1 calc R . P B 2
H22D H 0.0104 0.5652 -0.1826 0.067 Uiso 0.5 1 calc R . P B 2
C28B C 0.30072(19) 0.43883(16) -0.05174(17) 0.0479(7) Uani 1 1 d . U . . .
H28A H 0.3027 0.4016 -0.0304 0.057 Uiso 0.5 1 calc R . P C 1
H28B H 0.3368 0.4639 -0.0239 0.057 Uiso 0.5 1 calc R . P C 1
H28C H 0.3026 0.4064 -0.0200 0.057 Uiso 0.5 1 calc R . P D 2
H28D H 0.3370 0.4676 -0.0310 0.057 Uiso 0.5 1 calc R . P D 2
O8B O 0.1107(7) 0.6001(8) -0.1876(9) 0.050(3) Uani 0.5 1 d . U P E 1
O9B O 0.2261(8) 0.5510(6) -0.2683(10) 0.057(3) Uani 0.5 1 d . U P E 1
O10B O 0.3181(14) 0.4897(9) -0.1675(11) 0.052(4) Uani 0.5 1 d . U P E 1
C23B C 0.1128(12) 0.6125(9) -0.2613(13) 0.062(3) Uani 0.5 1 d . U P E 1
H23A H 0.0934 0.6506 -0.2698 0.074 Uiso 0.5 1 calc R . P E 1
H23B H 0.0762 0.5869 -0.2879 0.074 Uiso 0.5 1 calc R . P E 1
C24B C 0.2003(11) 0.6062(7) -0.2850(10) 0.073(5) Uani 0.5 1 d . U P E 1
H24A H 0.2037 0.6128 -0.3365 0.088 Uiso 0.5 1 calc R . P E 1
H24B H 0.2364 0.6332 -0.2603 0.088 Uiso 0.5 1 calc R . P E 1
C25B C 0.3163(11) 0.5424(7) -0.2765(8) 0.055(3) Uani 0.5 1 d . U P E 1
H25A H 0.3476 0.5724 -0.2530 0.066 Uiso 0.5 1 calc R . P E 1
H25B H 0.3306 0.5420 -0.3272 0.066 Uiso 0.5 1 calc R . P E 1
C26B C 0.3376(12) 0.4876(7) -0.2428(10) 0.049(3) Uani 0.5 1 d . U P E 1
H26A H 0.3054 0.4578 -0.2661 0.059 Uiso 0.5 1 calc R . P E 1
H26B H 0.3971 0.4797 -0.2488 0.059 Uiso 0.5 1 calc R . P E 1
C27B C 0.3266(17) 0.4373(10) -0.1317(15) 0.044(4) Uani 0.5 1 d . U P E 1
H27A H 0.3849 0.4251 -0.1344 0.053 Uiso 0.5 1 calc R . P E 1
H27B H 0.2921 0.4096 -0.1568 0.053 Uiso 0.5 1 calc R . P E 1
O8C O 0.1379(7) 0.5967(7) -0.1819(7) 0.041(2) Uani 0.5 1 d . U P E 2
O9C O 0.2532(7) 0.5402(5) -0.2641(8) 0.048(2) Uani 0.5 1 d . U P E 2
O10C O 0.3329(12) 0.4750(8) -0.1622(11) 0.051(3) Uani 0.5 1 d . U P E 2
C23C C 0.1438(11) 0.6047(9) -0.2609(13) 0.062(3) Uani 0.5 1 d . U P E 2
H23C H 0.1254 0.6422 -0.2744 0.074 Uiso 0.5 1 calc R . P E 2
H23D H 0.1087 0.5775 -0.2862 0.074 Uiso 0.5 1 calc R . P E 2
C24C C 0.2353(10) 0.5964(6) -0.2792(8) 0.062(3) Uani 0.5 1 d . U P E 2
H24C H 0.2446 0.6045 -0.3297 0.074 Uiso 0.5 1 calc R . P E 2
H24D H 0.2710 0.6209 -0.2502 0.074 Uiso 0.5 1 calc R . P E 2
C25C C 0.3414(10) 0.5239(8) -0.2695(9) 0.059(3) Uani 0.5 1 d . U P E 2
H25C H 0.3580 0.5235 -0.3197 0.071 Uiso 0.5 1 calc R . P E 2
H25D H 0.3769 0.5506 -0.2438 0.071 Uiso 0.5 1 calc R . P E 2
C26C C 0.3513(11) 0.4681(7) -0.2384(10) 0.052(3) Uani 0.5 1 d . U P E 2
H26C H 0.4085 0.4545 -0.2447 0.062 Uiso 0.5 1 calc R . P E 2
H26D H 0.3123 0.4418 -0.2609 0.062 Uiso 0.5 1 calc R . P E 2
C27C C 0.334(2) 0.4223(12) -0.1245(17) 0.054(4) Uani 0.5 1 d . U P E 2
H27C H 0.3904 0.4071 -0.1207 0.065 Uiso 0.5 1 calc R . P E 2
H27D H 0.2971 0.3950 -0.1480 0.065 Uiso 0.5 1 calc R . P E 2


_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
Cl1 Na1 2.6241(14) . ?
Na1 O7A 2.350(2) . ?
Na1 O8A 2.348(2) . ?
Na1 O9A 2.314(2) . ?
Na1 O10A 2.412(2) . ?
Na1 O11A 2.355(2) . ?
Na1 C22A 3.020(3) . ?
Na1 C23A 3.047(4) . ?
Na1 C26A 3.126(4) . ?
Na1 C27A 3.117(3) . ?
O1A C1A 1.214(4) . ?
O2A C2A 1.234(3) . ?
O3A N5A 1.218(5) . ?
O4A N5A 1.219(5) . ?
O5A N6A 1.213(4) . ?
O6A N6A 1.235(4) . ?
O7A C19A 1.379(3) . ?
O7A C21A 1.439(3) . ?
O8A C22A 1.422(4) . ?
O8A C23A 1.448(4) . ?
O9A C24A 1.428(5) . ?
O9A C25A 1.415(5) . ?
O10A C26A 1.436(4) . ?
O10A C27A 1.426(4) . ?
O11A C18A 1.372(3) . ?
O11A C28A 1.440(3) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.378(3) . ?
N1A C15A 1.407(3) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.373(3) . ?
N2A C3A 1.390(3) . ?
N3A H3A 0.8600 . ?
N3A C2A 1.354(4) . ?
N3A C16A 1.430(3) . ?
N4A H4A 0.8600 . ?
N4A C2A 1.373(3) . ?
N4A C9A 1.389(3) . ?
N5A C6A 1.464(4) . ?
N6A C12A 1.451(4) . ?
C3A C4A 1.395(4) . ?
C3A C8A 1.399(4) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.381(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.382(5) . ?
C6A C7A 1.362(5) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.384(4) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.397(4) . ?
C9A C14A 1.399(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.392(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.373(4) . ?
C12A C13A 1.380(4) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.380(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.395(3) . ?
C15A C20A 1.400(4) . ?
C16A C17A 1.390(4) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.379(4) . ?
C18A C19A 1.404(3) . ?
C19A C20A 1.379(4) . ?
C20A H20A 0.9300 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.499(4) . ?
C22A H22E 0.9700 . ?
C22A H22F 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C23A C24A 1.489(6) . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?
C25A H25E 0.9700 . ?
C25A H25F 0.9700 . ?
C25A C26A 1.494(6) . ?
C26A H26E 0.9700 . ?
C26A H26F 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
C27A C28A 1.507(4) . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
Cl2 Na2 2.6334(14) . ?
Na2 O7B 2.368(2) . ?
Na2 O11B 2.344(2) . ?
Na2 O8B 2.563(17) . ?
Na2 O9B 2.316(17) . ?
Na2 O10B 2.18(2) . ?
Na2 C26B 2.893(18) . ?
Na2 C27B 2.85(2) . ?
Na2 O8C 2.312(15) . ?
Na2 O9C 2.319(13) . ?
Na2 O10C 2.485(18) . ?
Na2 C23C 3.020(19) . ?
O1B C1B 1.240(3) . ?
O2B C2B 1.205(3) . ?
O3B N5B 1.219(4) . ?
O4B N5B 1.228(4) . ?
O5B N6B 1.224(4) . ?
O6B N6B 1.225(4) . ?
O7B C19B 1.379(3) . ?
O7B C21B 1.438(3) . ?
O11B C18B 1.372(3) . ?
O11B C28B 1.439(4) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.362(4) . ?
N1B C15B 1.435(3) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.356(4) . ?
N2B C3B 1.404(4) . ?
N3B H3B 0.8600 . ?
N3B C2B 1.368(4) . ?
N3B C16B 1.406(3) . ?
N4B H4B 0.8600 . ?
N4B C2B 1.389(3) . ?
N4B C9B 1.378(3) . ?
N5B C6B 1.464(4) . ?
N6B C12B 1.460(3) . ?
C3B C4B 1.393(4) . ?
C3B C8B 1.406(4) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.393(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.369(4) . ?
C6B C7B 1.390(5) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.378(5) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.409(4) . ?
C9B C14B 1.405(4) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.384(4) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.371(4) . ?
C12B C13B 1.381(4) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.369(4) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.393(4) . ?
C15B C20B 1.394(4) . ?
C16B C17B 1.401(4) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.377(4) . ?
C18B C19B 1.402(4) . ?
C19B C20B 1.386(4) . ?
C20B H20B 0.9300 . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.504(4) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B O8B 1.246(15) . ?
C22B O8C 1.605(12) . ?
C28B H28A 0.9700 . ?
C28B H28B 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B C27B 1.54(3) . ?
C28B C27C 1.51(3) . ?
O8B C23B 1.40(3) . ?
O9B C24B 1.409(15) . ?
O9B C25B 1.454(16) . ?
O10B C26B 1.44(3) . ?
O10B C27B 1.417(17) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B C24B 1.466(19) . ?
C24B H24A 0.9700 . ?
C24B H24B 0.9700 . ?
C25B H25A 0.9700 . ?
C25B H25B 0.9700 . ?
C25B C26B 1.481(16) . ?
C26B H26A 0.9700 . ?
C26B H26B 0.9700 . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
O8C C23C 1.48(3) . ?
O9C C24C 1.392(16) . ?
O9C C25C 1.455(14) . ?
O10C C26C 1.46(3) . ?
O10C C27C 1.435(18) . ?
C23C H23C 0.9700 . ?
C23C H23D 0.9700 . ?
C23C C24C 1.507(17) . ?
C24C H24C 0.9700 . ?
C24C H24D 0.9700 . ?
C25C H25C 0.9700 . ?
C25C H25D 0.9700 . ?
C25C C26C 1.454(18) . ?
C26C H26C 0.9700 . ?
C26C H26D 0.9700 . ?
C27C H27C 0.9700 . ?
C27C H27D 0.9700 . ?

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
Cl1 Na1 C22A 85.68(7) . . ?
Cl1 Na1 C23A 88.49(8) . . ?
Cl1 Na1 C26A 105.46(8) . . ?
Cl1 Na1 C27A 107.48(7) . . ?
O7A Na1 Cl1 93.17(6) . . ?
O7A Na1 O10A 130.53(8) . . ?
O7A Na1 O11A 67.46(7) . . ?
O7A Na1 C22A 50.45(8) . . ?
O7A Na1 C23A 96.40(9) . . ?
O7A Na1 C26A 156.56(9) . . ?
O7A Na1 C27A 116.09(8) . . ?
O8A Na1 Cl1 101.61(7) . . ?
O8A Na1 O7A 71.83(8) . . ?
O8A Na1 O10A 125.29(9) . . ?
O8A Na1 O11A 129.29(8) . . ?
O8A Na1 C22A 27.21(8) . . ?
O8A Na1 C23A 27.42(8) . . ?
O8A Na1 C26A 116.77(10) . . ?
O8A Na1 C27A 149.03(9) . . ?
O9A Na1 Cl1 97.21(7) . . ?
O9A Na1 O7A 144.03(10) . . ?
O9A Na1 O8A 72.36(9) . . ?
O9A Na1 O10A 70.55(9) . . ?
O9A Na1 O11A 138.20(10) . . ?
O9A Na1 C22A 96.05(10) . . ?
O9A Na1 C23A 49.82(10) . . ?
O9A Na1 C26A 48.53(10) . . ?
O9A Na1 C27A 93.39(10) . . ?
O10A Na1 Cl1 121.58(7) . . ?
O10A Na1 C22A 150.18(10) . . ?
O10A Na1 C23A 116.68(10) . . ?
O10A Na1 C26A 26.21(9) . . ?
O10A Na1 C27A 26.13(8) . . ?
O11A Na1 Cl1 109.45(7) . . ?
O11A Na1 O10A 68.16(7) . . ?
O11A Na1 C22A 116.99(8) . . ?
O11A Na1 C23A 155.88(9) . . ?
O11A Na1 C26A 92.55(9) . . ?
O11A Na1 C27A 48.65(7) . . ?
C22A Na1 C23A 46.41(9) . . ?
C22A Na1 C26A 143.32(11) . . ?
C22A Na1 C27A 162.72(9) . . ?
C23A Na1 C26A 98.16(11) . . ?
C23A Na1 C27A 142.12(10) . . ?
C27A Na1 C26A 45.00(10) . . ?
C19A O7A Na1 119.84(15) . . ?
C19A O7A C21A 117.30(19) . . ?
C21A O7A Na1 113.43(15) . . ?
C22A O8A Na1 103.76(17) . . ?
C22A O8A C23A 112.9(3) . . ?
C23A O8A Na1 104.27(19) . . ?
C24A O9A Na1 114.0(2) . . ?
C25A O9A Na1 115.8(2) . . ?
C25A O9A C24A 114.4(3) . . ?
C26A O10A Na1 105.9(2) . . ?
C27A O10A Na1 105.72(16) . . ?
C27A O10A C26A 113.2(3) . . ?
C18A O11A Na1 119.58(15) . . ?
C18A O11A C28A 117.6(2) . . ?
C28A O11A Na1 118.51(15) . . ?
C1A N1A H1A 118.1 . . ?
C1A N1A C15A 123.7(2) . . ?
C15A N1A H1A 118.1 . . ?
C1A N2A H2A 116.4 . . ?
C1A N2A C3A 127.3(2) . . ?
C3A N2A H2A 116.4 . . ?
C2A N3A H3A 119.3 . . ?
C2A N3A C16A 121.3(2) . . ?
C16A N3A H3A 119.3 . . ?
C2A N4A H4A 115.9 . . ?
C2A N4A C9A 128.2(2) . . ?
C9A N4A H4A 115.9 . . ?
O3A N5A O4A 122.9(3) . . ?
O3A N5A C6A 119.3(4) . . ?
O4A N5A C6A 117.8(4) . . ?
O5A N6A O6A 122.3(3) . . ?
O5A N6A C12A 119.7(3) . . ?
O6A N6A C12A 118.0(3) . . ?
O1A C1A N1A 123.6(2) . . ?
O1A C1A N2A 123.6(2) . . ?
N2A C1A N1A 112.6(2) . . ?
O2A C2A N3A 123.2(2) . . ?
O2A C2A N4A 123.6(2) . . ?
N3A C2A N4A 113.1(2) . . ?
N2A C3A C4A 124.3(2) . . ?
N2A C3A C8A 116.6(2) . . ?
C4A C3A C8A 119.1(3) . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 119.9(3) . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.6(3) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A N5A 118.1(3) . . ?
C7A C6A N5A 120.3(3) . . ?
C7A C6A C5A 121.6(3) . . ?
C6A C7A H7A 120.3 . . ?
C6A C7A C8A 119.4(3) . . ?
C8A C7A H7A 120.3 . . ?
C3A C8A H8A 119.8 . . ?
C7A C8A C3A 120.4(3) . . ?
C7A C8A H8A 119.8 . . ?
N4A C9A C10A 124.8(2) . . ?
N4A C9A C14A 115.9(2) . . ?
C10A C9A C14A 119.3(2) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.4(2) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 119.7(3) . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A N6A 118.2(3) . . ?
C11A C12A C13A 122.1(3) . . ?
C13A C12A N6A 119.7(3) . . ?
C12A C13A H13A 120.8 . . ?
C14A C13A C12A 118.4(3) . . ?
C14A C13A H13A 120.8 . . ?
C9A C14A H14A 119.5 . . ?
C13A C14A C9A 121.1(3) . . ?
C13A C14A H14A 119.5 . . ?
C16A C15A N1A 119.8(2) . . ?
C16A C15A C20A 118.6(2) . . ?
C20A C15A N1A 121.5(2) . . ?
C15A C16A N3A 121.2(2) . . ?
C17A C16A N3A 118.7(2) . . ?
C17A C16A C15A 120.1(2) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A C16A 121.1(2) . . ?
C18A C17A H17A 119.4 . . ?
O11A C18A C17A 125.2(2) . . ?
O11A C18A C19A 116.2(2) . . ?
C17A C18A C19A 118.6(2) . . ?
O7A C19A C18A 115.9(2) . . ?
C20A C19A O7A 123.6(2) . . ?
C20A C19A C18A 120.5(2) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A C15A 120.6(2) . . ?
C19A C20A H20A 119.7 . . ?
O7A C21A H21C 110.2 . . ?
O7A C21A H21D 110.2 . . ?
O7A C21A C22A 107.4(2) . . ?
H21C C21A H21D 108.5 . . ?
C22A C21A H21C 110.2 . . ?
C22A C21A H21D 110.2 . . ?
Na1 C22A H22E 158.8 . . ?
Na1 C22A H22F 81.2 . . ?
O8A C22A Na1 49.04(13) . . ?
O8A C22A C21A 108.8(2) . . ?
O8A C22A H22E 109.9 . . ?
O8A C22A H22F 109.9 . . ?
C21A C22A Na1 83.12(16) . . ?
C21A C22A H22E 109.9 . . ?
C21A C22A H22F 109.9 . . ?
H22E C22A H22F 108.3 . . ?
Na1 C23A H23E 83.5 . . ?
Na1 C23A H23F 158.4 . . ?
O8A C23A Na1 48.31(14) . . ?
O8A C23A H23E 110.1 . . ?
O8A C23A H23F 110.1 . . ?
O8A C23A C24A 107.9(3) . . ?
H23E C23A H23F 108.4 . . ?
C24A C23A Na1 81.0(2) . . ?
C24A C23A H23E 110.1 . . ?
C24A C23A H23F 110.1 . . ?
O9A C24A C23A 107.6(3) . . ?
O9A C24A H24E 110.2 . . ?
O9A C24A H24F 110.2 . . ?
C23A C24A H24E 110.2 . . ?
C23A C24A H24F 110.2 . . ?
H24E C24A H24F 108.5 . . ?
O9A C25A H25E 110.1 . . ?
O9A C25A H25F 110.1 . . ?
O9A C25A C26A 108.1(3) . . ?
H25E C25A H25F 108.4 . . ?
C26A C25A H25E 110.1 . . ?
C26A C25A H25F 110.1 . . ?
Na1 C26A H26E 158.1 . . ?
Na1 C26A H26F 85.2 . . ?
O10A C26A Na1 47.90(15) . . ?
O10A C26A C25A 106.8(3) . . ?
O10A C26A H26E 110.4 . . ?
O10A C26A H26F 110.4 . . ?
C25A C26A Na1 78.9(2) . . ?
C25A C26A H26E 110.4 . . ?
C25A C26A H26F 110.4 . . ?
H26E C26A H26F 108.6 . . ?
Na1 C27A H27E 81.4 . . ?
Na1 C27A H27F 158.2 . . ?
O10A C27A Na1 48.15(13) . . ?
O10A C27A H27E 110.2 . . ?
O10A C27A H27F 110.2 . . ?
O10A C27A C28A 107.5(2) . . ?
H27E C27A H27F 108.5 . . ?
C28A C27A Na1 83.07(16) . . ?
C28A C27A H27E 110.2 . . ?
C28A C27A H27F 110.2 . . ?
O11A C28A C27A 106.3(2) . . ?
O11A C28A H28E 110.5 . . ?
O11A C28A H28F 110.5 . . ?
C27A C28A H28E 110.5 . . ?
C27A C28A H28F 110.5 . . ?
H28E C28A H28F 108.7 . . ?
Cl2 Na2 C26B 88.6(4) . . ?
Cl2 Na2 C27B 82.8(7) . . ?
Cl2 Na2 C23C 112.0(5) . . ?
O7B Na2 Cl2 110.24(7) . . ?
O7B Na2 O8B 66.5(4) . . ?
O7B Na2 C26B 156.9(4) . . ?
O7B Na2 C27B 118.2(5) . . ?
O7B Na2 O10C 129.2(5) . . ?
O7B Na2 C23C 95.4(3) . . ?
O11B Na2 Cl2 90.90(7) . . ?
O11B Na2 O7B 67.10(7) . . ?
O11B Na2 O8B 129.7(4) . . ?
O11B Na2 C26B 100.6(3) . . ?
O11B Na2 C27B 52.1(5) . . ?
O11B Na2 O10C 69.4(4) . . ?
O11B Na2 C23C 155.4(5) . . ?
O8B Na2 Cl2 122.7(3) . . ?
O8B Na2 C26B 115.1(5) . . ?
O8B Na2 C27B 152.3(7) . . ?
O9B Na2 Cl2 100.8(4) . . ?
O9B Na2 O7B 131.5(3) . . ?
O9B Na2 O11B 149.8(3) . . ?
O9B Na2 O8B 65.5(5) . . ?
O9B Na2 C26B 52.6(4) . . ?
O9B Na2 C27B 101.5(5) . . ?
O10B Na2 Cl2 100.7(6) . . ?
O10B Na2 O7B 130.1(6) . . ?
O10B Na2 O11B 74.5(5) . . ?
O10B Na2 O8B 125.5(6) . . ?
O10B Na2 O9B 76.0(6) . . ?
O10B Na2 C26B 28.7(6) . . ?
O10B Na2 C27B 28.9(5) . . ?
C27B Na2 C26B 49.2(5) . . ?
O8C Na2 Cl2 130.5(3) . . ?
O8C Na2 O7B 69.1(3) . . ?
O8C Na2 O11B 127.8(3) . . ?
O8C Na2 O9C 72.7(4) . . ?
O8C Na2 O10C 124.4(6) . . ?
O8C Na2 C23C 28.5(5) . . ?
O9C Na2 Cl2 99.7(4) . . ?
O9C Na2 O7B 141.1(3) . . ?
O9C Na2 O11B 138.2(3) . . ?
O9C Na2 O10C 69.4(5) . . ?
O9C Na2 C23C 49.3(4) . . ?
O10C Na2 Cl2 95.2(5) . . ?
O10C Na2 C23C 115.2(5) . . ?
C19B O7B Na2 119.35(16) . . ?
C19B O7B C21B 118.0(2) . . ?
C21B O7B Na2 118.39(16) . . ?
C18B O11B Na2 120.71(16) . . ?
C18B O11B C28B 117.5(2) . . ?
C28B O11B Na2 113.87(17) . . ?
C1B N1B H1B 119.3 . . ?
C1B N1B C15B 121.3(2) . . ?
C15B N1B H1B 119.3 . . ?
C1B N2B H2B 116.3 . . ?
C1B N2B C3B 127.4(2) . . ?
C3B N2B H2B 116.3 . . ?
C2B N3B H3B 117.4 . . ?
C2B N3B C16B 125.1(2) . . ?
C16B N3B H3B 117.4 . . ?
C2B N4B H4B 116.2 . . ?
C9B N4B H4B 116.2 . . ?
C9B N4B C2B 127.6(2) . . ?
O3B N5B O4B 122.9(3) . . ?
O3B N5B C6B 118.9(3) . . ?
O4B N5B C6B 118.1(3) . . ?
O5B N6B O6B 123.3(2) . . ?
O5B N6B C12B 118.7(2) . . ?
O6B N6B C12B 118.0(2) . . ?
O1B C1B N1B 122.3(2) . . ?
O1B C1B N2B 124.3(3) . . ?
N2B C1B N1B 113.4(2) . . ?
O2B C2B N3B 125.0(2) . . ?
O2B C2B N4B 123.4(3) . . ?
N3B C2B N4B 111.6(2) . . ?
N2B C3B C8B 114.9(3) . . ?
C4B C3B N2B 125.2(2) . . ?
C4B C3B C8B 119.8(3) . . ?
C3B C4B H4BA 120.1 . . ?
C5B C4B C3B 119.7(3) . . ?
C5B C4B H4BA 120.1 . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B C4B 119.2(3) . . ?
C6B C5B H5B 120.4 . . ?
C5B C6B N5B 119.1(3) . . ?
C5B C6B C7B 122.5(3) . . ?
C7B C6B N5B 118.4(3) . . ?
C6B C7B H7B 120.7 . . ?
C8B C7B C6B 118.5(3) . . ?
C8B C7B H7B 120.7 . . ?
C3B C8B H8B 119.9 . . ?
C7B C8B C3B 120.3(3) . . ?
C7B C8B H8B 119.9 . . ?
N4B C9B C10B 124.4(2) . . ?
N4B C9B C14B 116.7(2) . . ?
C14B C9B C10B 118.9(2) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B C9B 119.0(2) . . ?
C11B C10B H10B 120.5 . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B C10B 120.2(3) . . ?
C12B C11B H11B 119.9 . . ?
C11B C12B N6B 118.8(2) . . ?
C11B C12B C13B 122.2(3) . . ?
C13B C12B N6B 119.0(2) . . ?
C12B C13B H13B 120.9 . . ?
C14B C13B C12B 118.2(2) . . ?
C14B C13B H13B 120.9 . . ?
C9B C14B H14B 119.2 . . ?
C13B C14B C9B 121.5(2) . . ?
C13B C14B H14B 119.2 . . ?
C16B C15B N1B 121.6(2) . . ?
C16B C15B C20B 120.4(2) . . ?
C20B C15B N1B 118.0(2) . . ?
C15B C16B N3B 119.8(2) . . ?
C15B C16B C17B 118.8(2) . . ?
C17B C16B N3B 121.3(2) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B C16B 120.6(2) . . ?
C18B C17B H17B 119.7 . . ?
O11B C18B C17B 123.8(2) . . ?
O11B C18B C19B 115.9(2) . . ?
C17B C18B C19B 120.3(2) . . ?
O7B C19B C18B 115.9(2) . . ?
O7B C19B C20B 124.8(2) . . ?
C20B C19B C18B 119.3(2) . . ?
C15B C20B H20B 119.9 . . ?
C19B C20B C15B 120.3(2) . . ?
C19B C20B H20B 119.9 . . ?
O7B C21B H21A 110.5 . . ?
O7B C21B H21B 110.5 . . ?
O7B C21B C22B 106.4(2) . . ?
H21A C21B H21B 108.6 . . ?
C22B C21B H21A 110.5 . . ?
C22B C21B H21B 110.5 . . ?
Na2 C22B H22A 79.4 . . ?
Na2 C22B H22B 161.7 . . ?
Na2 C22B H22C 156.7 . . ?
Na2 C22B H22D 80.0 . . ?
C21B C22B Na2 83.77(19) . . ?
C21B C22B H22A 108.8 . . ?
C21B C22B H22B 108.8 . . ?
C21B C22B H22C 111.1 . . ?
C21B C22B H22D 111.1 . . ?
C21B C22B O8C 103.1(5) . . ?
H22A C22B H22B 107.7 . . ?
H22C C22B H22D 109.1 . . ?
O8B C22B Na2 53.1(8) . . ?
O8B C22B C21B 113.7(7) . . ?
O8B C22B H22A 108.8 . . ?
O8B C22B H22B 108.8 . . ?
O8C C22B Na2 46.3(6) . . ?
O8C C22B H22C 111.1 . . ?
O8C C22B H22D 111.1 . . ?
O11B C28B H28A 111.3 . . ?
O11B C28B H28B 111.3 . . ?
O11B C28B H28C 109.2 . . ?
O11B C28B H28D 109.2 . . ?
O11B C28B C27B 102.4(9) . . ?
O11B C28B C27C 112.1(12) . . ?
H28A C28B H28B 109.2 . . ?
H28C C28B H28D 107.9 . . ?
C27B C28B H28A 111.3 . . ?
C27B C28B H28B 111.3 . . ?
C27C C28B H28C 109.2 . . ?
C27C C28B H28D 109.2 . . ?
C22B O8B Na2 104.0(10) . . ?
C22B O8B C23B 118.7(11) . . ?
C23B O8B Na2 109.1(11) . . ?
C24B O9B Na2 122.2(11) . . ?
C24B O9B C25B 113.0(13) . . ?
C25B O9B Na2 108.9(9) . . ?
C26B O10B Na2 104.5(14) . . ?
C27B O10B Na2 103.0(15) . . ?
C27B O10B C26B 113.9(19) . . ?
O8B C23B H23A 110.1 . . ?
O8B C23B H23B 110.1 . . ?
O8B C23B C24B 107.9(15) . . ?
H23A C23B H23B 108.4 . . ?
C24B C23B H23A 110.1 . . ?
C24B C23B H23B 110.1 . . ?
O9B C24B C23B 107.5(13) . . ?
O9B C24B H24A 110.2 . . ?
O9B C24B H24B 110.2 . . ?
C23B C24B H24A 110.2 . . ?
C23B C24B H24B 110.2 . . ?
H24A C24B H24B 108.5 . . ?
Na2 C25B H25A 105.1 . . ?
Na2 C25B H25B 144.3 . . ?
O9B C25B Na2 44.8(7) . . ?
O9B C25B H25A 110.2 . . ?
O9B C25B H25B 110.2 . . ?
O9B C25B C26B 107.3(10) . . ?
H25A C25B H25B 108.5 . . ?
C26B C25B Na2 67.8(8) . . ?
C26B C25B H25A 110.2 . . ?
C26B C25B H25B 110.2 . . ?
Na2 C26B H26A 83.2 . . ?
Na2 C26B H26B 156.6 . . ?
O10B C26B Na2 46.8(10) . . ?
O10B C26B C25B 109.2(14) . . ?
O10B C26B H26A 109.8 . . ?
O10B C26B H26B 109.8 . . ?
C25B C26B Na2 83.9(8) . . ?
C25B C26B H26A 109.8 . . ?
C25B C26B H26B 109.8 . . ?
H26A C26B H26B 108.3 . . ?
Na2 C27B H27A 156.3 . . ?
Na2 C27B H27B 80.5 . . ?
C28B C27B Na2 88.5(10) . . ?
C28B C27B H27A 108.8 . . ?
C28B C27B H27B 108.8 . . ?
O10B C27B Na2 48.0(12) . . ?
O10B C27B C28B 114(2) . . ?
O10B C27B H27A 108.8 . . ?
O10B C27B H27B 108.8 . . ?
H27A C27B H27B 107.7 . . ?
C22B O8C Na2 103.6(8) . . ?
C23C O8C Na2 103.3(10) . . ?
C23C O8C C22B 110.3(9) . . ?
C24C O9C Na2 114.0(8) . . ?
C24C O9C C25C 115.8(11) . . ?
C25C O9C Na2 115.6(9) . . ?
C26C O10C Na2 102.5(12) . . ?
C27C O10C Na2 105.3(15) . . ?
C27C O10C C26C 112.0(19) . . ?
Na2 C23C H23C 158.6 . . ?
Na2 C23C H23D 82.6 . . ?
O8C C23C Na2 48.1(8) . . ?
O8C C23C H23C 110.5 . . ?
O8C C23C H23D 110.5 . . ?
O8C C23C C24C 106.2(14) . . ?
H23C C23C H23D 108.7 . . ?
C24C C23C Na2 80.8(7) . . ?
C24C C23C H23C 110.5 . . ?
C24C C23C H23D 110.5 . . ?
O9C C24C C23C 105.9(10) . . ?
O9C C24C H24C 110.5 . . ?
O9C C24C H24D 110.5 . . ?
C23C C24C H24C 110.5 . . ?
C23C C24C H24D 110.5 . . ?
H24C C24C H24D 108.7 . . ?
O9C C25C H25C 110.0 . . ?
O9C C25C H25D 110.0 . . ?
H25C C25C H25D 108.4 . . ?
C26C C25C O9C 108.4(11) . . ?
C26C C25C H25C 110.0 . . ?
C26C C25C H25D 110.0 . . ?
O10C C26C H26C 110.7 . . ?
O10C C26C H26D 110.7 . . ?
C25C C26C O10C 105.1(14) . . ?
C25C C26C H26C 110.7 . . ?
C25C C26C H26D 110.7 . . ?
H26C C26C H26D 108.8 . . ?
C28B C27C H27C 111.4 . . ?
C28B C27C H27D 111.4 . . ?
O10C C27C C28B 102(2) . . ?
O10C C27C H27C 111.4 . . ?
O10C C27C H27D 111.4 . . ?
H27C C27C H27D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O7A C19A C18A 4.9(3) . . . . ?
Na1 O7A C19A C20A -175.74(19) . . . . ?
Na1 O7A C21A C22A -26.2(3) . . . . ?
Na1 O8A C22A C21A -62.4(2) . . . . ?
Na1 O8A C23A C24A 59.5(3) . . . . ?
Na1 O9A C24A C23A 30.9(3) . . . . ?
Na1 O9A C25A C26A -33.9(3) . . . . ?
Na1 O10A C26A C25A -57.1(3) . . . . ?
Na1 O10A C27A C28A 63.1(2) . . . . ?
Na1 O11A C18A C17A 167.4(2) . . . . ?
Na1 O11A C18A C19A -10.1(3) . . . . ?
Na1 O11A C28A C27A 21.2(3) . . . . ?
Na1 C23A C24A O9A -21.1(2) . . . . ?
Na1 C27A C28A O11A -14.02(18) . . . . ?
O3A N5A C6A C5A 12.0(5) . . . . ?
O3A N5A C6A C7A -168.8(3) . . . . ?
O4A N5A C6A C5A -169.0(3) . . . . ?
O4A N5A C6A C7A 10.2(5) . . . . ?
O5A N6A C12A C11A 11.1(4) . . . . ?
O5A N6A C12A C13A -169.7(3) . . . . ?
O6A N6A C12A C11A -168.5(3) . . . . ?
O6A N6A C12A C13A 10.7(4) . . . . ?
O7A C19A C20A C15A 178.4(2) . . . . ?
O7A C21A C22A Na1 18.52(19) . . . . ?
O7A C21A C22A O8A 60.9(3) . . . . ?
O8A C23A C24A O9A -61.8(3) . . . . ?
O9A C25A C26A Na1 22.3(2) . . . . ?
O9A C25A C26A O10A 61.7(4) . . . . ?
O10A C27A C28A O11A -56.0(3) . . . . ?
O11A C18A C19A O7A 3.4(3) . . . . ?
O11A C18A C19A C20A -176.0(2) . . . . ?
N1A C15A C16A N3A 3.6(4) . . . . ?
N1A C15A C16A C17A -176.1(2) . . . . ?
N1A C15A C20A C19A 178.4(2) . . . . ?
N2A C3A C4A C5A -179.8(3) . . . . ?
N2A C3A C8A C7A 179.6(3) . . . . ?
N3A C16A C17A C18A 178.0(2) . . . . ?
N4A C9A C10A C11A -179.8(2) . . . . ?
N4A C9A C14A C13A 179.2(3) . . . . ?
N5A C6A C7A C8A -178.3(3) . . . . ?
N6A C12A C13A C14A -178.6(3) . . . . ?
C1A N1A C15A C16A 150.0(3) . . . . ?
C1A N1A C15A C20A -32.5(4) . . . . ?
C1A N2A C3A C4A 2.4(5) . . . . ?
C1A N2A C3A C8A -179.1(3) . . . . ?
C2A N3A C16A C15A 74.1(3) . . . . ?
C2A N3A C16A C17A -106.2(3) . . . . ?
C2A N4A C9A C10A 9.1(4) . . . . ?
C2A N4A C9A C14A -171.5(2) . . . . ?
C3A N2A C1A O1A 8.3(5) . . . . ?
C3A N2A C1A N1A -175.7(3) . . . . ?
C3A C4A C5A C6A -0.5(5) . . . . ?
C4A C3A C8A C7A -1.9(5) . . . . ?
C4A C5A C6A N5A 178.3(3) . . . . ?
C4A C5A C6A C7A -0.9(5) . . . . ?
C5A C6A C7A C8A 0.8(5) . . . . ?
C6A C7A C8A C3A 0.6(5) . . . . ?
C8A C3A C4A C5A 1.8(4) . . . . ?
C9A N4A C2A O2A -1.9(4) . . . . ?
C9A N4A C2A N3A 176.5(2) . . . . ?
C9A C10A C11A C12A 0.3(4) . . . . ?
C10A C9A C14A C13A -1.3(4) . . . . ?
C10A C11A C12A N6A 178.2(3) . . . . ?
C10A C11A C12A C13A -1.0(4) . . . . ?
C11A C12A C13A C14A 0.5(4) . . . . ?
C12A C13A C14A C9A 0.6(4) . . . . ?
C14A C9A C10A C11A 0.9(4) . . . . ?
C15A N1A C1A O1A -4.9(5) . . . . ?
C15A N1A C1A N2A 179.1(2) . . . . ?
C15A C16A C17A C18A -2.4(4) . . . . ?
C16A N3A C2A O2A -21.4(4) . . . . ?
C16A N3A C2A N4A 160.2(2) . . . . ?
C16A C15A C20A C19A -4.1(4) . . . . ?
C16A C17A C18A O11A 178.6(2) . . . . ?
C16A C17A C18A C19A -3.9(4) . . . . ?
C17A C18A C19A O7A -174.4(2) . . . . ?
C17A C18A C19A C20A 6.2(4) . . . . ?
C18A O11A C28A C27A 177.9(2) . . . . ?
C18A C19A C20A C15A -2.2(4) . . . . ?
C19A O7A C21A C22A -172.7(2) . . . . ?
C20A C15A C16A N3A -174.0(2) . . . . ?
C20A C15A C16A C17A 6.4(4) . . . . ?
C21A O7A C19A C18A 149.2(2) . . . . ?
C21A O7A C19A C20A -31.5(3) . . . . ?
C22A O8A C23A Na1 111.9(2) . . . . ?
C22A O8A C23A C24A 171.4(3) . . . . ?
C23A O8A C22A Na1 -112.2(2) . . . . ?
C23A O8A C22A C21A -174.7(2) . . . . ?
C24A O9A C25A C26A -169.6(3) . . . . ?
C25A O9A C24A C23A 167.4(3) . . . . ?
C26A O10A C27A Na1 115.5(3) . . . . ?
C26A O10A C27A C28A 178.6(3) . . . . ?
C27A O10A C26A Na1 -115.4(2) . . . . ?
C27A O10A C26A C25A -172.4(3) . . . . ?
C28A O11A C18A C17A 11.0(4) . . . . ?
C28A O11A C18A C19A -166.6(2) . . . . ?
Na2 O7B C19B C18B -10.1(3) . . . . ?
Na2 O7B C19B C20B 168.1(2) . . . . ?
Na2 O7B C21B C22B 19.1(3) . . . . ?
Na2 O11B C18B C17B -174.5(2) . . . . ?
Na2 O11B C18B C19B 5.3(3) . . . . ?
Na2 O11B C28B C27B -18.8(11) . . . . ?
Na2 O11B C28B C27C -30.5(13) . . . . ?
Na2 C22B O8B C23B 121(2) . . . . ?
Na2 C22B O8C C23C 110.0(14) . . . . ?
Na2 O8B C23B C24B -51.5(19) . . . . ?
Na2 O9B C24B C23B -36(2) . . . . ?
Na2 O9B C25B C26B 28.8(16) . . . . ?
Na2 O10B C26B C25B 61.2(18) . . . . ?
Na2 O10B C27B C28B -64(2) . . . . ?
Na2 C25B C26B O10B -40.0(14) . . . . ?
Na2 O8C C23C C24C -61.1(15) . . . . ?
Na2 O9C C24C C23C -35.2(17) . . . . ?
Na2 O9C C25C C26C 31.6(17) . . . . ?
Na2 O10C C26C C25C 63.2(15) . . . . ?
Na2 O10C C27C C28B -61(2) . . . . ?
Na2 C23C C24C O9C 24.2(12) . . . . ?
O3B N5B C6B C5B -176.8(4) . . . . ?
O3B N5B C6B C7B 1.9(6) . . . . ?
O4B N5B C6B C5B 1.4(5) . . . . ?
O4B N5B C6B C7B -179.9(3) . . . . ?
O5B N6B C12B C11B 8.3(4) . . . . ?
O5B N6B C12B C13B -171.3(3) . . . . ?
O6B N6B C12B C11B -171.8(3) . . . . ?
O6B N6B C12B C13B 8.5(4) . . . . ?
O7B C19B C20B C15B 179.2(2) . . . . ?
O7B C21B C22B Na2 -12.8(2) . . . . ?
O7B C21B C22B O8B -57.7(10) . . . . ?
O7B C21B C22B O8C -55.1(6) . . . . ?
O11B C18B C19B O7B 3.2(3) . . . . ?
O11B C18B C19B C20B -175.2(2) . . . . ?
O11B C28B C27B Na2 14.0(8) . . . . ?
O11B C28B C27B O10B 56(2) . . . . ?
O11B C28B C27C O10C 63(2) . . . . ?
N1B C15B C16B N3B 2.3(4) . . . . ?
N1B C15B C16B C17B -175.7(2) . . . . ?
N1B C15B C20B C19B 179.2(2) . . . . ?
N2B C3B C4B C5B -177.9(2) . . . . ?
N2B C3B C8B C7B 179.0(3) . . . . ?
N3B C16B C17B C18B 177.6(2) . . . . ?
N4B C9B C10B C11B 179.0(3) . . . . ?
N4B C9B C14B C13B -179.3(3) . . . . ?
N5B C6B C7B C8B -177.9(3) . . . . ?
N6B C12B C13B C14B 178.9(3) . . . . ?
C1B N1B C15B C16B 79.3(3) . . . . ?
C1B N1B C15B C20B -102.7(3) . . . . ?
C1B N2B C3B C4B -18.6(4) . . . . ?
C1B N2B C3B C8B 163.2(3) . . . . ?
C2B N3B C16B C15B 158.8(3) . . . . ?
C2B N3B C16B C17B -23.2(4) . . . . ?
C2B N4B C9B C10B -9.5(5) . . . . ?
C2B N4B C9B C14B 170.4(3) . . . . ?
C3B N2B C1B O1B 5.7(4) . . . . ?
C3B N2B C1B N1B -175.2(2) . . . . ?
C3B C4B C5B C6B -0.6(4) . . . . ?
C4B C3B C8B C7B 0.7(5) . . . . ?
C4B C5B C6B N5B 178.8(3) . . . . ?
C4B C5B C6B C7B 0.1(5) . . . . ?
C5B C6B C7B C8B 0.8(5) . . . . ?
C6B C7B C8B C3B -1.2(5) . . . . ?
C8B C3B C4B C5B 0.2(4) . . . . ?
C9B N4B C2B O2B 4.1(5) . . . . ?
C9B N4B C2B N3B -176.8(3) . . . . ?
C9B C10B C11B C12B 0.4(4) . . . . ?
C10B C9B C14B C13B 0.6(4) . . . . ?
C10B C11B C12B N6B -179.2(3) . . . . ?
C10B C11B C12B C13B 0.4(5) . . . . ?
C11B C12B C13B C14B -0.8(4) . . . . ?
C12B C13B C14B C9B 0.2(4) . . . . ?
C14B C9B C10B C11B -0.9(4) . . . . ?
C15B N1B C1B O1B -25.0(4) . . . . ?
C15B N1B C1B N2B 155.9(2) . . . . ?
C15B C16B C17B C18B -4.4(4) . . . . ?
C16B N3B C2B O2B -3.9(5) . . . . ?
C16B N3B C2B N4B 177.1(2) . . . . ?
C16B C15B C20B C19B -2.9(4) . . . . ?
C16B C17B C18B O11B 178.7(2) . . . . ?
C16B C17B C18B C19B -1.1(4) . . . . ?
C17B C18B C19B O7B -177.1(2) . . . . ?
C17B C18B C19B C20B 4.6(4) . . . . ?
C18B O11B C28B C27B -168.1(11) . . . . ?
C18B O11B C28B C27C -179.9(13) . . . . ?
C18B C19B C20B C15B -2.7(4) . . . . ?
C19B O7B C21B C22B 175.8(3) . . . . ?
C20B C15B C16B N3B -175.6(2) . . . . ?
C20B C15B C16B C17B 6.4(4) . . . . ?
C21B O7B C19B C18B -166.6(2) . . . . ?
C21B O7B C19B C20B 11.6(4) . . . . ?
C21B C22B O8B Na2 61.4(9) . . . . ?
C21B C22B O8B C23B -177.2(14) . . . . ?
C21B C22B O8C Na2 67.9(5) . . . . ?
C21B C22B O8C C23C 177.9(12) . . . . ?
C22B O8B C23B C24B -170.3(16) . . . . ?
C22B O8C C23C Na2 -110.2(12) . . . . ?
C22B O8C C23C C24C -171.2(12) . . . . ?
C28B O11B C18B C17B -27.3(4) . . . . ?
C28B O11B C18B C19B 152.5(3) . . . . ?
O8B C22B O8C Na2 -125(8) . . . . ?
O8B C22B O8C C23C -15(7) . . . . ?
O8B C23B C24B O9B 57(2) . . . . ?
O9B C25B C26B Na2 -21.5(13) . . . . ?
O9B C25B C26B O10B -61(2) . . . . ?
C24B O9B C25B Na2 139(2) . . . . ?
C24B O9B C25B C26B 168.1(16) . . . . ?
C25B O9B C24B C23B -169.1(18) . . . . ?
C26B O10B C27B Na2 -113(2) . . . . ?
C26B O10B C27B C28B -177(2) . . . . ?
C27B C28B C27C O10C 12(8) . . . . ?
C27B O10B C26B Na2 112(2) . . . . ?
C27B O10B C26B C25B 172.9(19) . . . . ?
O8C C22B O8B Na2 48(7) . . . . ?
O8C C22B O8B C23B 169(9) . . . . ?
O8C C23C C24C O9C 66(2) . . . . ?
O9C C25C C26C O10C -65.2(19) . . . . ?
C24C O9C C25C C26C 168.6(15) . . . . ?
C25C O9C C24C C23C -172.9(16) . . . . ?
C26C O10C C27C C28B -171.8(18) . . . . ?
C27C C28B C27B Na2 146(11) . . . . ?
C27C C28B C27B O10B -172(12) . . . . ?
C27C O10C C26C C25C 176(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.103 0.250 -0.740 609.5 93.6 ?
2 -0.207 0.750 -0.570 609.5 93.4 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -15 1 0.1096 -1.0000 -14.9999 1.0000 0.0558 0.3492 0.9143
1 15 0 0.0836 1.0000 14.9999 0.0000 -0.0205 -0.4175 -0.8829
-6 0 -10 0.1775 -6.0000 0.0003 -10.0001 0.1708 0.9324 -0.3802
6 0 10 0.1775 6.0000 -0.0003 10.0001 -0.1708 -0.9324 0.3802
-9 -3 7 0.0804 -9.0000 -2.9997 6.9999 1.0188 -0.0289 0.3002
9 1 -6 0.0984 9.0000 0.9997 -5.9999 -0.9924 0.0107 -0.1496
3 -14 3 0.1431 3.0000 -14.0001 3.0000 -0.2182 0.0213 0.9614
8 5 -7 0.0969 8.0000 4.9997 -6.9999 -0.9226 0.0203 -0.4303
2 13 -6 0.1227 2.0000 12.9999 -6.0000 -0.3283 0.0009 -0.9414
-5 13 -2 0.1400 -5.0000 13.0002 -2.0001 0.4235 0.0186 -0.8923
-2 -15 -1 0.1265 -2.0000 -14.9998 -1.0000 0.0725 0.5274 0.8405
-6 -2 -10 0.1763 -6.0000 -1.9997 -10.0001 0.1619 0.9826 -0.2610
4 -14 -2 0.1164 4.0000 -14.0001 -1.9999 -0.4818 0.3213 0.8152
4 2 -11 0.1460 4.0000 1.9999 -11.0000 -0.7281 0.5350 -0.4212
9 -2 -6 0.0984 9.0000 -2.0003 -5.9999 -1.0057 0.0859 0.0292
8 2 -8 0.0970 8.0000 1.9997 -7.9999 -0.9712 0.1638 -0.2830
4 5 10 0.1756 4.0000 4.9997 10.0001 0.0260 -0.9746 0.0603
4 -1 11 0.1832 4.0000 -1.0003 11.0001 0.0346 -0.8926 0.4493

_olex2_date_sample_data_collection 10.7.2013
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tcy-053_nabr_190713_abs2
_database_code_depnum_ccdc_archive 'CCDC 1425261'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H33 N7 Na O11, O, Br'
_chemical_formula_sum            'C30 H33 Br N7 Na O12'
_chemical_formula_weight         786.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 N6 O11 Na1 Br1'
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'
Br Br -0.6763 1.2805 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4682(3)
_cell_length_b                   12.1247(3)
_cell_length_c                   16.1742(5)
_cell_angle_alpha                72.838(3)
_cell_angle_beta                 87.307(2)
_cell_angle_gamma                87.437(2)
_cell_volume                     1771.21(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8343
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.1310
_cell_measurement_theta_min      4.6650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.2158
_exptl_crystal_size_min          0.0476
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11524
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.747
_diffrn_reflns_theta_min         5.573
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -57.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6176 -125.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   30.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega  117.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 13 omega   32.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   59.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000    0.0000 119
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0724280000
_diffrn_orient_matrix_UB_12      -0.0062516000
_diffrn_orient_matrix_UB_13      0.0846600000
_diffrn_orient_matrix_UB_21      -0.1327709000
_diffrn_orient_matrix_UB_22      -0.0537226000
_diffrn_orient_matrix_UB_23      0.0525605000
_diffrn_orient_matrix_UB_31      0.0607192000
_diffrn_orient_matrix_UB_32      -0.1215617000
_diffrn_orient_matrix_UB_33      0.0044702000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5905
_reflns_number_total             6209
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-O10A
 1.43 with sigma of 0.01
 O10B-C27
 1.43 with sigma of 0.01
 O10A-C26A
 1.43 with sigma of 0.01
 O10B-C26B
 1.43 with sigma of 0.01
 C25-C26A
 1.5 with sigma of 0.01
 C26B-C25
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O10B) = Uanis(O10A)
Uanis(C26B) = Uanis(C26A)
4. Others
 Fixed Sof: O10A(0.9) O10B(0.1) H25A(0.8) H25B(0.8) H25C(0.2) H25D(0.2)
 C26A(0.8) H26A(0.8) H26B(0.8) C26B(0.2) H26C(0.2) H26D(0.2) H27A(0.9)
 H27B(0.9) H27C(0.1) H27D(0.1) O12(0.6) O13(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C25(H25C,H25D), C26A(H26A,H26B), C26B(H26C,H26D), C27(H27A,H27B),
 C27(H27C,H27D), C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C14(H14), C17(H17), C20(H20)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.37011(8) 1.14477(6) 0.29137(5) 0.02286(16) Uani 1 1 d . . . . .
O1 O 1.02447(14) 0.84118(12) 0.23865(8) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.70949(17) 0.72734(12) 0.63827(9) 0.0315(3) Uani 1 1 d . . . . .
O3 O 1.71702(17) 0.82107(16) 0.09134(11) 0.0415(4) Uani 1 1 d . . . . .
O4 O 1.78759(18) 0.66813(17) 0.18853(15) 0.0569(5) Uani 1 1 d . . . . .
O5 O 0.64932(18) 0.39211(17) 1.05162(10) 0.0455(4) Uani 1 1 d . . . . .
O6 O 0.8452(2) 0.29626(19) 1.05446(11) 0.0596(6) Uani 1 1 d . . . . .
O7 O 0.55082(13) 1.01803(11) 0.25319(8) 0.0219(3) Uani 1 1 d . . . . .
O8 O 0.43685(15) 1.20683(11) 0.13800(9) 0.0264(3) Uani 1 1 d . . . . .
O9 O 0.15741(16) 1.18525(13) 0.19906(10) 0.0335(3) Uani 1 1 d . . . . .
O10A O 0.15948(16) 1.01425(13) 0.35372(10) 0.0270(3) Uani 0.9 1 d D . P A 1
O10B O 0.1436(13) 1.0885(8) 0.3938(8) 0.0270(3) Uani 0.1 1 d D . P A 2
O11 O 0.41985(14) 0.96659(12) 0.40259(9) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.94867(17) 0.75859(14) 0.37954(10) 0.0240(3) Uani 1 1 d . . . . .
H1 H 0.9745 0.7098 0.4272 0.029 Uiso 1 1 calc R . . . .
N2 N 1.17461(17) 0.72365(14) 0.33810(10) 0.0225(3) Uani 1 1 d . . . . .
H2 H 1.1756 0.6779 0.3901 0.027 Uiso 1 1 calc R . . . .
N3 N 0.77940(17) 0.66752(13) 0.52099(10) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.8224 0.6128 0.5050 0.026 Uiso 1 1 calc R . . . .
N4 N 0.82616(17) 0.55219(14) 0.65619(10) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.8812 0.5140 0.6300 0.028 Uiso 1 1 calc R . . . .
N5 N 1.69767(18) 0.74223(16) 0.15890(13) 0.0326(4) Uani 1 1 d . . . . .
N6 N 0.75345(19) 0.36266(16) 1.01498(11) 0.0313(4) Uani 1 1 d . . . . .
N7 N 0.6075(2) 1.22944(19) 0.31147(14) 0.0424(5) Uani 1 1 d . . . . .
C1 C 1.0468(2) 0.78038(16) 0.31223(12) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.7659(2) 0.65522(16) 0.60696(12) 0.0226(4) Uani 1 1 d . . . . .
C3 C 1.30151(19) 0.73158(16) 0.29027(12) 0.0211(4) Uani 1 1 d . . . . .
C4 C 1.3185(2) 0.80026(17) 0.20434(13) 0.0257(4) Uani 1 1 d . . . . .
H4A H 1.2422 0.8436 0.1758 0.031 Uiso 1 1 calc R . . . .
C5 C 1.4487(2) 0.80322(18) 0.16244(13) 0.0270(4) Uani 1 1 d . . . . .
H5 H 1.4611 0.8495 0.1056 0.032 Uiso 1 1 calc R . . . .
C6 C 1.5612(2) 0.73734(17) 0.20482(14) 0.0259(4) Uani 1 1 d . . . . .
C7 C 1.5472(2) 0.66745(17) 0.28954(13) 0.0263(4) Uani 1 1 d . . . . .
H7 H 1.6235 0.6228 0.3170 0.032 Uiso 1 1 calc R . . . .
C8 C 1.4173(2) 0.66562(17) 0.33221(13) 0.0245(4) Uani 1 1 d . . . . .
H8 H 1.4063 0.6202 0.3894 0.029 Uiso 1 1 calc R . . . .
C9 C 0.80389(19) 0.50602(15) 0.74525(12) 0.0198(4) Uani 1 1 d . . . . .
C10 C 0.6758(2) 0.52286(16) 0.78757(12) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.6026 0.5673 0.7562 0.027 Uiso 1 1 calc R . . . .
C11 C 0.6583(2) 0.47340(16) 0.87582(12) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.5738 0.4844 0.9045 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7689(2) 0.40683(16) 0.92127(12) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.8939(2) 0.38519(16) 0.87995(12) 0.0242(4) Uani 1 1 d . . . . .
H13 H 0.9653 0.3381 0.9111 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9106(2) 0.43464(16) 0.79188(12) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.9937 0.4203 0.7632 0.026 Uiso 1 1 calc R . . . .
C15 C 0.8109(2) 0.80633(16) 0.38010(12) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.7272(2) 0.76479(15) 0.45540(12) 0.0205(4) Uani 1 1 d . . . . .
C17 C 0.5955(2) 0.81601(16) 0.46471(12) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.5420 0.7895 0.5160 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5441(2) 0.90603(16) 0.39800(12) 0.0214(4) Uani 1 1 d . . . . .
C19 C 0.6208(2) 0.93993(15) 0.31869(12) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.75482(19) 0.89317(16) 0.31039(12) 0.0201(4) Uani 1 1 d . . . . .
H20 H 0.8075 0.9192 0.2588 0.024 Uiso 1 1 calc R . . . .
C21 C 0.6239(2) 1.06430(18) 0.17166(12) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.6740 1.0031 0.1538 0.030 Uiso 1 1 calc R . . . .
H21B H 0.6917 1.1200 0.1757 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5131(2) 1.12175(18) 0.10782(12) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.5577 1.1576 0.0516 0.033 Uiso 1 1 calc R . . . .
H22B H 0.4489 1.0647 0.1017 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3216(2) 1.25943(18) 0.08448(14) 0.0320(5) Uani 1 1 d . . . . .
H23A H 0.3475 1.2651 0.0247 0.038 Uiso 1 1 calc R . . . .
H23B H 0.3033 1.3371 0.0885 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1905(2) 1.1920(2) 0.11058(15) 0.0351(5) Uani 1 1 d . . . . .
H24A H 0.1132 1.2301 0.0744 0.042 Uiso 1 1 calc R . . . .
H24B H 0.2059 1.1151 0.1044 0.042 Uiso 1 1 calc R . . . .
C25 C 0.0359(2) 1.1188(2) 0.23278(16) 0.0391(5) Uani 1 1 d D . . . .
H25A H 0.0377 1.0512 0.2123 0.047 Uiso 0.8 1 calc R . P B 1
H25B H -0.0492 1.1645 0.2128 0.047 Uiso 0.8 1 calc R . P B 1
H25C H 0.0451 1.0423 0.2252 0.047 Uiso 0.2 1 calc R . P C 2
H25D H -0.0501 1.1572 0.2068 0.047 Uiso 0.2 1 calc R . P C 2
C26A C 0.0352(4) 1.0827(2) 0.3283(2) 0.0312(8) Uani 0.8 1 d D . P A 1
H26A H 0.0337 1.1498 0.3494 0.037 Uiso 0.8 1 calc R . P A 1
H26B H -0.0479 1.0384 0.3520 0.037 Uiso 0.8 1 calc R . P A 1
C26B C 0.0410(19) 1.1144(16) 0.3277(7) 0.0312(8) Uani 0.2 1 d D . P A 2
H26C H 0.0051 1.1907 0.3274 0.037 Uiso 0.2 1 calc R . P A 2
H26D H -0.0346 1.0630 0.3545 0.037 Uiso 0.2 1 calc R . P A 2
C27 C 0.1792(2) 0.98128(19) 0.44409(13) 0.0313(5) Uani 1 1 d D . . . .
H27A H 0.0987 0.9389 0.4749 0.038 Uiso 0.9 1 calc R . P A 1
H27B H 0.1880 1.0492 0.4633 0.038 Uiso 0.9 1 calc R . P A 1
H27C H 0.1145 0.9329 0.4269 0.038 Uiso 0.1 1 calc R . P A 2
H27D H 0.1452 0.9825 0.5013 0.038 Uiso 0.1 1 calc R . P A 2
C28 C 0.3108(2) 0.90704(17) 0.46208(12) 0.0236(4) Uani 1 1 d . . . . .
H28A H 0.3376 0.8948 0.5213 0.028 Uiso 1 1 calc R . . . .
H28B H 0.2960 0.8325 0.4536 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6895(2) 1.29641(19) 0.28184(14) 0.0324(5) Uani 1 1 d . . . . .
C30 C 0.7951(3) 1.3824(2) 0.24378(16) 0.0506(7) Uani 1 1 d . . . . .
H30A H 0.8467 1.3619 0.1976 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.8593 1.3853 0.2873 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.7489 1.4568 0.2214 0.076 Uiso 1 1 calc GR . . . .
O12 O 1.0660(5) 0.9664(3) 0.0054(2) 0.0690(12) Uani 0.6 1 d . . P . .
Br1 Br 1.15651(2) 0.56986(2) 0.54750(2) 0.02594(8) Uani 1 1 d . . . . .
O13 O 0.8029(6) 1.0833(5) -0.0097(3) 0.0720(18) Uani 0.4 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O2 2.2636(15) 2_676 ?
Na1 O7 2.4281(14) . ?
Na1 O8 2.4315(15) . ?
Na1 O9 2.5074(16) . ?
Na1 O10A 2.5788(18) . ?
Na1 O10B 2.635(14) . ?
Na1 O11 2.4126(15) . ?
Na1 N7 2.585(2) . ?
O1 C1 1.223(2) . ?
O2 Na1 2.2636(15) 2_676 ?
O2 C2 1.225(2) . ?
O3 N5 1.234(3) . ?
O4 N5 1.215(3) . ?
O5 N6 1.220(2) . ?
O6 N6 1.224(2) . ?
O7 C19 1.370(2) . ?
O7 C21 1.430(2) . ?
O8 C22 1.422(2) . ?
O8 C23 1.431(2) . ?
O9 C24 1.430(3) . ?
O9 C25 1.426(3) . ?
O10A C26A 1.414(4) . ?
O10A C27 1.416(3) . ?
O10B C26B 1.435(9) . ?
O10B C27 1.352(8) . ?
O11 C18 1.369(2) . ?
O11 C28 1.441(2) . ?
N1 C1 1.370(2) . ?
N1 C15 1.404(2) . ?
N2 C1 1.384(2) . ?
N2 C3 1.389(2) . ?
N3 C2 1.354(2) . ?
N3 C16 1.421(2) . ?
N4 C2 1.383(2) . ?
N4 C9 1.392(2) . ?
N5 C6 1.454(3) . ?
N6 C12 1.453(2) . ?
N7 C29 1.133(3) . ?
C3 C4 1.400(3) . ?
C3 C8 1.405(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.379(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.377(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.403(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.403(3) . ?
C19 C20 1.384(3) . ?
C21 C22 1.505(3) . ?
C23 C24 1.493(3) . ?
C25 C26A 1.476(4) . ?
C25 C26B 1.523(9) . ?
C27 C28 1.492(3) . ?
C29 C30 1.457(3) . ?
O12 O12 1.450(8) 2_775 ?
O12 O13 1.350(6) 2_775 ?
O13 O12 1.350(6) 2_775 ?

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
O2 Na1 O7 152.83(6) 2_676 . ?
O2 Na1 O8 121.49(6) 2_676 . ?
O2 Na1 O9 91.51(6) 2_676 . ?
O2 Na1 O10A 90.99(6) 2_676 . ?
O2 Na1 O10B 63.4(3) 2_676 . ?
O2 Na1 O11 105.86(6) 2_676 . ?
O2 Na1 N7 80.24(7) 2_676 . ?
O7 Na1 O8 67.70(5) . . ?
O7 Na1 O9 115.04(5) . . ?
O7 Na1 O10A 104.97(5) . . ?
O7 Na1 O10B 128.5(2) . . ?
O7 Na1 N7 75.06(6) . . ?
O8 Na1 O9 68.39(5) . . ?
O8 Na1 O10A 123.05(6) . . ?
O8 Na1 O10B 140.0(2) . . ?
O8 Na1 N7 84.90(6) . . ?
O9 Na1 O10A 65.12(5) . . ?
O9 Na1 O10B 71.8(2) . . ?
O9 Na1 N7 142.53(7) . . ?
O10A Na1 N7 150.46(7) . . ?
O11 Na1 O7 64.45(5) . . ?
O11 Na1 O8 131.10(5) . . ?
O11 Na1 O9 125.13(6) . . ?
O11 Na1 O10A 63.00(5) . . ?
O11 Na1 O10B 70.94(18) . . ?
O11 Na1 N7 92.16(7) . . ?
N7 Na1 O10B 132.1(3) . . ?
C2 O2 Na1 172.18(14) . 2_676 ?
C19 O7 Na1 118.27(11) . . ?
C19 O7 C21 118.86(14) . . ?
C21 O7 Na1 115.61(11) . . ?
C22 O8 Na1 114.51(11) . . ?
C22 O8 C23 112.70(15) . . ?
C23 O8 Na1 113.04(12) . . ?
C24 O9 Na1 113.27(12) . . ?
C25 O9 Na1 116.88(12) . . ?
C25 O9 C24 112.56(17) . . ?
C26A O10A Na1 106.75(15) . . ?
C26A O10A C27 113.61(19) . . ?
C27 O10A Na1 103.09(12) . . ?
C26B O10B Na1 97.5(10) . . ?
C27 O10B Na1 102.5(7) . . ?
C27 O10B C26B 125.0(12) . . ?
C18 O11 Na1 119.62(11) . . ?
C18 O11 C28 117.00(15) . . ?
C28 O11 Na1 121.70(11) . . ?
C1 N1 C15 127.81(16) . . ?
C1 N2 C3 127.88(16) . . ?
C2 N3 C16 124.38(15) . . ?
C2 N4 C9 124.55(16) . . ?
O3 N5 C6 118.62(18) . . ?
O4 N5 O3 122.79(19) . . ?
O4 N5 C6 118.6(2) . . ?
O5 N6 O6 122.18(18) . . ?
O5 N6 C12 119.15(17) . . ?
O6 N6 C12 118.67(18) . . ?
C29 N7 Na1 146.20(19) . . ?
O1 C1 N1 124.57(17) . . ?
O1 C1 N2 124.30(17) . . ?
N1 C1 N2 111.12(16) . . ?
O2 C2 N3 124.46(17) . . ?
O2 C2 N4 123.27(17) . . ?
N3 C2 N4 112.25(16) . . ?
N2 C3 C4 123.73(17) . . ?
N2 C3 C8 116.73(17) . . ?
C4 C3 C8 119.53(18) . . ?
C5 C4 C3 119.53(18) . . ?
C4 C5 C6 120.00(19) . . ?
C5 C6 N5 118.77(19) . . ?
C5 C6 C7 121.75(19) . . ?
C7 C6 N5 119.47(18) . . ?
C8 C7 C6 118.43(18) . . ?
C7 C8 C3 120.74(19) . . ?
N4 C9 C10 122.23(16) . . ?
N4 C9 C14 117.90(17) . . ?
C14 C9 C10 119.74(17) . . ?
C11 C10 C9 119.91(17) . . ?
C10 C11 C12 119.05(18) . . ?
C11 C12 N6 118.56(17) . . ?
C13 C12 N6 119.60(17) . . ?
C13 C12 C11 121.80(17) . . ?
C14 C13 C12 118.82(17) . . ?
C13 C14 C9 120.57(18) . . ?
C16 C15 N1 117.16(16) . . ?
C16 C15 C20 119.02(17) . . ?
C20 C15 N1 123.82(17) . . ?
C15 C16 N3 118.01(16) . . ?
C17 C16 N3 121.31(17) . . ?
C17 C16 C15 120.67(17) . . ?
C18 C17 C16 120.01(17) . . ?
O11 C18 C17 124.47(17) . . ?
O11 C18 C19 115.95(16) . . ?
C17 C18 C19 119.58(17) . . ?
O7 C19 C18 114.68(16) . . ?
O7 C19 C20 124.90(17) . . ?
C20 C19 C18 120.40(17) . . ?
C19 C20 C15 119.77(17) . . ?
O7 C21 C22 106.51(16) . . ?
O8 C22 C21 109.05(16) . . ?
O8 C23 C24 111.70(17) . . ?
O9 C24 C23 107.17(17) . . ?
O9 C25 C26A 109.6(2) . . ?
O9 C25 C26B 99.8(7) . . ?
O10A C26A C25 107.3(3) . . ?
O10B C26B C25 137.7(14) . . ?
O10A C27 C28 108.01(16) . . ?
O10B C27 C28 136.6(6) . . ?
O11 C28 C27 107.06(16) . . ?
N7 C29 C30 179.9(4) . . ?
O13 O12 O12 172.6(5) 2_775 2_775 ?

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
Na1 O7 C19 C18 26.5(2) . . . . ?
Na1 O7 C19 C20 -155.09(15) . . . . ?
Na1 O7 C21 C22 -44.25(18) . . . . ?
Na1 O8 C22 C21 -44.22(19) . . . . ?
Na1 O8 C23 C24 -45.17(19) . . . . ?
Na1 O9 C24 C23 -42.53(18) . . . . ?
Na1 O9 C25 C26A 27.6(2) . . . . ?
Na1 O9 C25 C26B 39.1(7) . . . . ?
Na1 O10A C26A C25 62.0(2) . . . . ?
Na1 O10A C27 O10B 68.5(7) . . . . ?
Na1 O10A C27 C28 -66.58(17) . . . . ?
Na1 O10B C26B C25 27(2) . . . . ?
Na1 O10B C27 O10A -65.3(5) . . . . ?
Na1 O10B C27 C28 12.3(10) . . . . ?
Na1 O11 C18 C17 167.48(15) . . . . ?
Na1 O11 C18 C19 -13.0(2) . . . . ?
Na1 O11 C28 C27 -4.7(2) . . . . ?
O3 N5 C6 C5 14.7(3) . . . . ?
O3 N5 C6 C7 -165.15(18) . . . . ?
O4 N5 C6 C5 -165.0(2) . . . . ?
O4 N5 C6 C7 15.2(3) . . . . ?
O5 N6 C12 C11 -5.5(3) . . . . ?
O5 N6 C12 C13 172.4(2) . . . . ?
O6 N6 C12 C11 174.0(2) . . . . ?
O6 N6 C12 C13 -8.2(3) . . . . ?
O7 C19 C20 C15 -174.48(17) . . . . ?
O7 C21 C22 O8 57.2(2) . . . . ?
O8 C23 C24 O9 58.5(2) . . . . ?
O9 C25 C26A O10A -60.8(2) . . . . ?
O9 C25 C26B O10B -49(2) . . . . ?
O10A C27 C28 O11 49.2(2) . . . . ?
O10B C27 C28 O11 -6.9(8) . . . . ?
O11 C18 C19 O7 -8.7(2) . . . . ?
O11 C18 C19 C20 172.76(17) . . . . ?
N1 C15 C16 N3 -8.3(3) . . . . ?
N1 C15 C16 C17 173.03(17) . . . . ?
N1 C15 C20 C19 -176.13(17) . . . . ?
N2 C3 C4 C5 179.50(18) . . . . ?
N2 C3 C8 C7 179.51(17) . . . . ?
N3 C16 C17 C18 -176.28(17) . . . . ?
N4 C9 C10 C11 178.82(17) . . . . ?
N4 C9 C14 C13 -179.12(17) . . . . ?
N5 C6 C7 C8 179.00(17) . . . . ?
N6 C12 C13 C14 -175.35(18) . . . . ?
C1 N1 C15 C16 176.01(18) . . . . ?
C1 N1 C15 C20 -4.8(3) . . . . ?
C1 N2 C3 C4 -1.0(3) . . . . ?
C1 N2 C3 C8 179.18(18) . . . . ?
C2 N3 C16 C15 140.11(19) . . . . ?
C2 N3 C16 C17 -41.2(3) . . . . ?
C2 N4 C9 C10 31.9(3) . . . . ?
C2 N4 C9 C14 -152.36(18) . . . . ?
C3 N2 C1 O1 5.9(3) . . . . ?
C3 N2 C1 N1 -174.66(17) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
C4 C5 C6 N5 180.00(18) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C3 1.0(3) . . . . ?
C8 C3 C4 C5 -0.7(3) . . . . ?
C9 N4 C2 O2 14.9(3) . . . . ?
C9 N4 C2 N3 -166.40(17) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C9 C14 C13 -3.3(3) . . . . ?
C10 C11 C12 N6 175.28(17) . . . . ?
C10 C11 C12 C13 -2.5(3) . . . . ?
C11 C12 C13 C14 2.4(3) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C14 C9 C10 C11 3.2(3) . . . . ?
C15 N1 C1 O1 -5.1(3) . . . . ?
C15 N1 C1 N2 175.44(17) . . . . ?
C15 C16 C17 C18 2.4(3) . . . . ?
C16 N3 C2 O2 -1.4(3) . . . . ?
C16 N3 C2 N4 179.87(17) . . . . ?
C16 C15 C20 C19 3.1(3) . . . . ?
C16 C17 C18 O11 -175.95(18) . . . . ?
C16 C17 C18 C19 4.6(3) . . . . ?
C17 C18 C19 O7 170.76(17) . . . . ?
C17 C18 C19 C20 -7.7(3) . . . . ?
C18 O11 C28 C27 -169.81(17) . . . . ?
C18 C19 C20 C15 3.9(3) . . . . ?
C19 O7 C21 C22 165.99(16) . . . . ?
C20 C15 C16 N3 172.49(16) . . . . ?
C20 C15 C16 C17 -6.2(3) . . . . ?
C21 O7 C19 C18 175.46(16) . . . . ?
C21 O7 C19 C20 -6.1(3) . . . . ?
C22 O8 C23 C24 86.6(2) . . . . ?
C23 O8 C22 C21 -175.29(17) . . . . ?
C24 O9 C25 C26A 161.3(2) . . . . ?
C24 O9 C25 C26B 172.7(7) . . . . ?
C25 O9 C24 C23 -177.88(16) . . . . ?
C26A O10A C27 O10B -46.6(7) . . . . ?
C26A O10A C27 C28 178.30(19) . . . . ?
C26A C25 C26B O10B 84(4) . . . . ?
C26B O10B C27 O10A 43.3(12) . . . . ?
C26B O10B C27 C28 121.0(11) . . . . ?
C26B C25 C26A O10A -111(3) . . . . ?
C27 O10A C26A C25 174.94(19) . . . . ?
C27 O10B C26B C25 -84(2) . . . . ?
C28 O11 C18 C17 -27.0(3) . . . . ?
C28 O11 C18 C19 152.44(17) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -8 -2 0.1047 -0.0000 -8.0000 -2.0000 -0.1193 0.3247 0.9636
5 -4 -1 0.1350 5.0000 -4.0000 -1.0000 0.3025 -0.5015 0.7854
1 0 -10 0.0361 1.0000 -0.0000 -10.0000 -0.7742 -0.6584 0.0160
-1 0 10 0.0115 -1.0000 0.0000 10.0000 0.7742 0.6584 -0.0160
0 -6 -9 0.0916 0.0000 -6.0000 -9.0000 -0.7244 -0.1507 0.6891
2 -7 -5 0.1130 2.0000 -7.0000 -5.0000 -0.2347 -0.1523 0.9500
-1 -2 -10 0.0674 -1.0000 -2.0000 -10.0000 -0.9065 -0.2854 0.1377
-2 0 -10 0.0800 -2.0000 -0.0000 -10.0000 -0.9915 -0.2601 -0.1661
0 2 -9 0.0482 0.0000 2.0000 -9.0000 -0.7744 -0.5805 -0.2834
-1 8 3 0.1022 -1.0000 8.0000 3.0000 0.1315 -0.1393 -1.0198
-5 -5 -3 0.1333 -5.0000 -5.0000 -3.0000 -0.5849 0.7748 0.2908
-3 6 1 0.1169 -3.0000 6.0000 1.0000 -0.1701 0.1285 -0.9071
2 7 3 0.1188 2.0000 7.0000 3.0000 0.3551 -0.4839 -0.7161
5 5 2 0.1638 5.0000 5.0000 2.0000 0.5002 -0.8273 -0.2953
2 2 10 0.0869 2.0000 2.0000 10.0000 0.9790 0.1526 -0.0770

_olex2_date_sample_data_collection 19.7.2013
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_NaI
_database_code_depnum_ccdc_archive 'CCDC 1425262'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C28 H30 N6 Na O11, C1.5 H3 O0.25, 0.5(H2 O), I'
_chemical_formula_sum            'C29.50 H31 I N6 Na O11.75'
_chemical_formula_weight         807.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 N6 O12 Na1 I1'
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'
I I -0.3257 6.8362 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.1422(5)
_cell_length_b                   7.22931(19)
_cell_length_c                   42.6101(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.291(3)
_cell_angle_gamma                90
_cell_volume                     6711.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    134.41(10)
_cell_measurement_theta_max      72.8130
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.240
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.5371
_exptl_crystal_size_mid          0.0609
_exptl_crystal_size_min          0.0388
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            19325
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.726
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      134.41(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   94.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  125.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -94.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   30.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818 -125.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega   78.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   30.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   29.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -77.0000   60.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0119188000
_diffrn_orient_matrix_UB_12      -0.1612585000
_diffrn_orient_matrix_UB_13      0.0239590000
_diffrn_orient_matrix_UB_21      0.0198764000
_diffrn_orient_matrix_UB_22      0.1386345000
_diffrn_orient_matrix_UB_23      0.0273472000
_diffrn_orient_matrix_UB_31      -0.0668095000
_diffrn_orient_matrix_UB_32      0.0125154000
_diffrn_orient_matrix_UB_33      0.0054346000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5434
_reflns_number_total             5947
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+3.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-C30
 1.21 with sigma of 0.01
 C29-C30 = C31-C30
 1.52 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(O12)
Uanis(C30) = Uanis(C31)
4. Others
 Fixed Sof: C23A(0.65) H23A(0.65) H23B(0.65) C24A(0.65) H24A(0.65) H24B(0.65)
 C23B(0.35) H23C(0.35) H23D(0.35) C24B(0.35) H24C(0.35) H24D(0.35) O12(0.25)
 C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) O13(0.5) H13A(0.5) H13B(0.5)
5.a Free rotating group:
 O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C23A(H23A,H23B), C24A(H24A,H24B), C23B(H23C,H23D),
 C24B(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C14(H14), C17(H17), C20(H20)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.17614(6) 1.51045(18) 0.33001(3) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.27393(10) 0.5636(3) 0.32025(5) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.34906(11) 0.8916(4) 0.45818(5) 0.0305(5) Uani 1 1 d . . . . .
O3 O 0.31848(19) -0.1977(5) 0.23504(9) 0.0670(11) Uani 1 1 d . . . . .
O4 O 0.38680(14) -0.3331(4) 0.26992(7) 0.0394(6) Uani 1 1 d . . . . .
O5 O 0.53451(12) 0.6853(4) 0.60378(5) 0.0304(5) Uani 1 1 d . . . . .
O6 O 0.60413(11) 0.5340(3) 0.58456(5) 0.0306(5) Uani 1 1 d . . . . .
O7 O 0.18383(11) 1.1787(3) 0.32782(6) 0.0289(5) Uani 1 1 d . . . . .
O8 O 0.09569(14) 1.3647(4) 0.29025(7) 0.0439(7) Uani 1 1 d . . . . .
O9 O 0.08459(14) 1.6948(5) 0.32208(8) 0.0482(8) Uani 1 1 d . . . . .
O10 O 0.17322(12) 1.6920(4) 0.37866(6) 0.0339(6) Uani 1 1 d . . . . .
O11 O 0.21722(12) 1.3488(4) 0.37940(6) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.34339(13) 0.7078(4) 0.35834(7) 0.0245(6) Uani 1 1 d . . . . .
H1 H 0.3795 0.6967 0.3696 0.029 Uiso 1 1 calc R . . . .
N2 N 0.36776(12) 0.4297(4) 0.33841(6) 0.0218(5) Uani 1 1 d . . . . .
H2 H 0.4006 0.4392 0.3525 0.026 Uiso 1 1 calc R . . . .
N3 N 0.38625(12) 0.9170(4) 0.41177(6) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.4188 0.9077 0.4035 0.026 Uiso 1 1 calc R . . . .
N4 N 0.45087(12) 0.8296(4) 0.45663(6) 0.0224(5) Uani 1 1 d . . . . .
H4 H 0.4766 0.8264 0.4437 0.027 Uiso 1 1 calc R . . . .
N5 N 0.35406(15) -0.2006(4) 0.26083(8) 0.0350(7) Uani 1 1 d . . . . .
N6 N 0.55777(13) 0.6323(4) 0.58097(6) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.32428(14) 0.5685(4) 0.33767(7) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.39146(15) 0.8800(4) 0.44347(7) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.36298(15) 0.2766(4) 0.31841(8) 0.0206(6) Uani 1 1 d . . . . .
C4 C 0.32367(17) 0.2711(5) 0.28867(8) 0.0259(7) Uani 1 1 d . . . . .
H4A H 0.2993 0.3728 0.2815 0.031 Uiso 1 1 calc R . . . .
C5 C 0.32137(16) 0.1140(5) 0.27006(8) 0.0286(7) Uani 1 1 d . . . . .
H5 H 0.2951 0.1090 0.2504 0.034 Uiso 1 1 calc R . . . .
C6 C 0.35823(16) -0.0360(5) 0.28067(8) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.39930(15) -0.0320(5) 0.30951(7) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.4250 -0.1319 0.3160 0.029 Uiso 1 1 calc R . . . .
C8 C 0.40091(15) 0.1247(4) 0.32829(7) 0.0227(6) Uani 1 1 d . . . . .
H8 H 0.4276 0.1292 0.3478 0.027 Uiso 1 1 calc R . . . .
C9 C 0.47419(15) 0.7836(4) 0.48803(8) 0.0206(6) Uani 1 1 d . . . . .
C10 C 0.44215(16) 0.8035(5) 0.51329(8) 0.0260(7) Uani 1 1 d . . . . .
H10 H 0.4023 0.8494 0.5096 0.031 Uiso 1 1 calc R . . . .
C11 C 0.47016(17) 0.7545(5) 0.54394(8) 0.0260(7) Uani 1 1 d . . . . .
H11 H 0.4493 0.7680 0.5609 0.031 Uiso 1 1 calc R . . . .
C12 C 0.52933(16) 0.6855(4) 0.54908(7) 0.0229(6) Uani 1 1 d . . . . .
C13 C 0.56257(15) 0.6648(4) 0.52453(7) 0.0228(6) Uani 1 1 d . . . . .
H13 H 0.6022 0.6170 0.5284 0.027 Uiso 1 1 calc R . . . .
C14 C 0.53506(15) 0.7171(4) 0.49417(8) 0.0217(6) Uani 1 1 d . . . . .
H14 H 0.5570 0.7085 0.4775 0.026 Uiso 1 1 calc R . . . .
C15 C 0.31058(14) 0.8690(4) 0.36344(7) 0.0204(6) Uani 1 1 d . . . . .
C16 C 0.33101(14) 0.9700(4) 0.39126(7) 0.0201(6) Uani 1 1 d . . . . .
C17 C 0.30117(14) 1.1321(4) 0.39772(7) 0.0212(6) Uani 1 1 d . . . . .
H17 H 0.3148 1.1975 0.4164 0.025 Uiso 1 1 calc R . . . .
C18 C 0.25131(15) 1.1944(4) 0.37608(8) 0.0235(6) Uani 1 1 d . . . . .
C19 C 0.23235(14) 1.0978(4) 0.34747(7) 0.0218(6) Uani 1 1 d . . . . .
C20 C 0.26142(14) 0.9365(4) 0.34094(7) 0.0213(6) Uani 1 1 d . . . . .
H20 H 0.2485 0.8736 0.3219 0.026 Uiso 1 1 calc R . . . .
C21 C 0.15454(15) 1.0884(5) 0.29954(7) 0.0248(6) Uani 1 1 d . . . . .
H21A H 0.1526 0.9560 0.3029 0.030 Uiso 1 1 calc R . . . .
H21B H 0.1766 1.1111 0.2822 0.030 Uiso 1 1 calc R . . . .
C22 C 0.09096(18) 1.1697(6) 0.29209(10) 0.0380(9) Uani 1 1 d . . . . .
H22A H 0.0693 1.1212 0.2720 0.046 Uiso 1 1 calc R . . . .
H22B H 0.0681 1.1364 0.3086 0.046 Uiso 1 1 calc R . . . .
C25 C 0.06712(19) 1.7315(5) 0.35229(12) 0.0387(9) Uani 1 1 d . . . . .
H25A H 0.0548 1.6176 0.3614 0.046 Uiso 1 1 calc R . . . .
H25B H 0.0328 1.8168 0.3496 0.046 Uiso 1 1 calc R . . . .
C26 C 0.12124(17) 1.8138(5) 0.37386(9) 0.0314(7) Uani 1 1 d . . . . .
H26A H 0.1324 1.9290 0.3647 0.038 Uiso 1 1 calc R . . . .
H26B H 0.1100 1.8418 0.3943 0.038 Uiso 1 1 calc R . . . .
C27 C 0.17957(19) 1.5885(5) 0.40696(9) 0.0355(8) Uani 1 1 d . . . . .
H27A H 0.1419 1.5214 0.4077 0.043 Uiso 1 1 calc R . . . .
H27B H 0.1877 1.6704 0.4253 0.043 Uiso 1 1 calc R . . . .
C28 C 0.23173(18) 1.4550(5) 0.40787(8) 0.0332(8) Uani 1 1 d . . . . .
H28A H 0.2701 1.5208 0.4085 0.040 Uiso 1 1 calc R . . . .
H28B H 0.2354 1.3758 0.4265 0.040 Uiso 1 1 calc R . . . .
C23A C 0.0331(3) 1.4391(9) 0.29430(17) 0.0307(12) Uani 0.65 1 d . . P A 1
H23A H 0.0016 1.4004 0.2767 0.037 Uiso 0.65 1 calc R . P A 1
H23B H 0.0223 1.3960 0.3141 0.037 Uiso 0.65 1 calc R . P A 1
C24A C 0.0404(3) 1.6443(9) 0.29460(14) 0.0307(11) Uani 0.65 1 d . . P A 1
H24A H 0.0543 1.6847 0.2754 0.037 Uiso 0.65 1 calc R . P A 1
H24B H 0.0014 1.7033 0.2954 0.037 Uiso 0.65 1 calc R . P A 1
C23B C 0.0499(5) 1.4920(16) 0.2795(3) 0.030(2) Uani 0.35 1 d . . P A 2
H23C H 0.0159 1.4345 0.2654 0.036 Uiso 0.35 1 calc R . P A 2
H23D H 0.0655 1.5937 0.2684 0.036 Uiso 0.35 1 calc R . P A 2
C24B C 0.0310(4) 1.5568(15) 0.3099(3) 0.029(2) Uani 0.35 1 d . . P A 2
H24C H 0.0299 1.4557 0.3247 0.035 Uiso 0.35 1 calc R . P A 2
H24D H -0.0085 1.6186 0.3059 0.035 Uiso 0.35 1 calc R . P A 2
O12 O 0.2619(7) 1.126(2) 0.5117(4) 0.086(3) Uani 0.25 1 d D . P B -1
C29 C 0.1759(4) 1.3076(13) 0.4841(3) 0.058(3) Uani 0.5 1 d D . P B -1
H29A H 0.1421 1.2893 0.4951 0.087 Uiso 0.5 1 calc GR . P B -1
H29B H 0.1606 1.3201 0.4617 0.087 Uiso 0.5 1 calc GR . P B -1
H29C H 0.1978 1.4177 0.4919 0.087 Uiso 0.5 1 calc GR . P B -1
C30 C 0.2184(5) 1.1440(14) 0.4898(3) 0.086(3) Uani 0.5 1 d D . P B -1
C31 C 0.1957(6) 1.0268(18) 0.4605(3) 0.086(3) Uani 0.5 1 d D . P B -1
H31A H 0.2261 1.0255 0.4470 0.129 Uiso 0.5 1 calc GR . P B -1
H31B H 0.1582 1.0782 0.4490 0.129 Uiso 0.5 1 calc GR . P B -1
H31C H 0.1884 0.9028 0.4669 0.129 Uiso 0.5 1 calc GR . P B -1
O13 O 0.2894(6) 0.5812(11) 0.47808(15) 0.087(3) Uani 0.5 1 d . . P C 2
H13A H 0.2866 0.4829 0.4886 0.131 Uiso 0.5 1 d G . P C 2
H13B H 0.2756 0.6720 0.4873 0.131 Uiso 0.5 1 d G . P C 2
I1 I 0.52123(2) 0.77495(3) 0.38607(2) 0.02690(10) 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
Na1 O1 2.309(3) 1_565 ?
Na1 O7 2.407(3) . ?
Na1 O8 2.465(3) . ?
Na1 O9 2.399(3) . ?
Na1 O10 2.464(3) . ?
Na1 O11 2.437(3) . ?
O1 Na1 2.309(3) 1_545 ?
O1 C1 1.224(4) . ?
O2 C2 1.221(4) . ?
O3 N5 1.233(5) . ?
O4 N5 1.222(5) . ?
O5 N6 1.239(4) . ?
O6 N6 1.235(4) . ?
O7 C19 1.370(4) . ?
O7 C21 1.421(4) . ?
O8 C22 1.417(5) . ?
O8 C23A 1.524(6) . ?
O8 C23B 1.385(10) . ?
O9 C25 1.433(6) . ?
O9 C24A 1.432(7) . ?
O9 C24B 1.565(11) . ?
O10 C26 1.435(4) . ?
O10 C27 1.405(5) . ?
O11 C18 1.369(4) . ?
O11 C28 1.423(4) . ?
N1 C1 1.355(4) . ?
N1 C15 1.410(4) . ?
N2 C1 1.387(4) . ?
N2 C3 1.389(4) . ?
N3 C2 1.362(4) . ?
N3 C16 1.423(4) . ?
N4 C2 1.384(4) . ?
N4 C9 1.386(4) . ?
N5 C6 1.453(4) . ?
N6 C12 1.444(4) . ?
C3 C4 1.404(5) . ?
C3 C8 1.401(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.383(5) . ?
C9 C10 1.398(5) . ?
C9 C14 1.411(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.381(5) . ?
C15 C16 1.397(4) . ?
C15 C20 1.403(5) . ?
C16 C17 1.397(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.403(5) . ?
C19 C20 1.384(5) . ?
C21 C22 1.506(5) . ?
C25 C26 1.497(6) . ?
C27 C28 1.500(5) . ?
C23A C24A 1.492(9) . ?
C23B C24B 1.505(16) . ?
O12 C30 1.223(10) . ?
C29 C30 1.504(5) . ?
C30 C31 1.518(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O7 94.80(9) 1_565 . ?
O1 Na1 O8 122.23(11) 1_565 . ?
O1 Na1 O9 132.70(12) 1_565 . ?
O1 Na1 O10 103.25(10) 1_565 . ?
O1 Na1 O11 91.03(10) 1_565 . ?
O7 Na1 O8 66.11(9) . . ?
O7 Na1 O10 125.17(10) . . ?
O7 Na1 O11 62.46(9) . . ?
O9 Na1 O7 127.73(11) . . ?
O9 Na1 O8 69.62(10) . . ?
O9 Na1 O10 70.98(10) . . ?
O9 Na1 O11 124.32(12) . . ?
O10 Na1 O8 132.97(11) . . ?
O11 Na1 O8 120.07(11) . . ?
O11 Na1 O10 65.84(9) . . ?
C1 O1 Na1 132.6(2) . 1_545 ?
C19 O7 Na1 117.08(19) . . ?
C19 O7 C21 120.7(3) . . ?
C21 O7 Na1 117.77(19) . . ?
C22 O8 Na1 116.0(2) . . ?
C22 O8 C23A 105.5(4) . . ?
C23A O8 Na1 109.3(3) . . ?
C23B O8 Na1 109.8(5) . . ?
C23B O8 C22 128.5(6) . . ?
C25 O9 Na1 109.4(3) . . ?
C25 O9 C24B 96.1(5) . . ?
C24A O9 Na1 114.2(3) . . ?
C24A O9 C25 121.8(4) . . ?
C24B O9 Na1 105.3(4) . . ?
C26 O10 Na1 110.4(2) . . ?
C27 O10 Na1 115.1(2) . . ?
C27 O10 C26 113.8(3) . . ?
C18 O11 Na1 115.4(2) . . ?
C18 O11 C28 118.9(3) . . ?
C28 O11 Na1 118.0(2) . . ?
C1 N1 C15 127.2(3) . . ?
C1 N2 C3 125.9(3) . . ?
C2 N3 C16 125.0(3) . . ?
C2 N4 C9 128.2(3) . . ?
O3 N5 C6 118.0(3) . . ?
O4 N5 O3 123.0(3) . . ?
O4 N5 C6 119.0(3) . . ?
O5 N6 C12 118.9(3) . . ?
O6 N6 O5 122.2(3) . . ?
O6 N6 C12 118.9(3) . . ?
O1 C1 N1 124.1(3) . . ?
O1 C1 N2 123.1(3) . . ?
N1 C1 N2 112.8(3) . . ?
O2 C2 N3 124.0(3) . . ?
O2 C2 N4 124.9(3) . . ?
N3 C2 N4 111.1(3) . . ?
N2 C3 C4 122.9(3) . . ?
N2 C3 C8 117.7(3) . . ?
C8 C3 C4 119.4(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 N5 118.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 N5 119.6(3) . . ?
C8 C7 C6 118.2(3) . . ?
C7 C8 C3 121.1(3) . . ?
N4 C9 C10 124.5(3) . . ?
N4 C9 C14 116.1(3) . . ?
C10 C9 C14 119.5(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 119.5(3) . . ?
C11 C12 N6 119.2(3) . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 N6 118.6(3) . . ?
C14 C13 C12 118.1(3) . . ?
C13 C14 C9 120.9(3) . . ?
C16 C15 N1 117.7(3) . . ?
C16 C15 C20 119.5(3) . . ?
C20 C15 N1 122.7(3) . . ?
C15 C16 N3 119.6(3) . . ?
C17 C16 N3 119.3(3) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 119.5(3) . . ?
O11 C18 C17 125.9(3) . . ?
O11 C18 C19 114.3(3) . . ?
C17 C18 C19 119.8(3) . . ?
O7 C19 C18 113.5(3) . . ?
O7 C19 C20 125.4(3) . . ?
C20 C19 C18 121.1(3) . . ?
C19 C20 C15 119.2(3) . . ?
O7 C21 C22 105.5(3) . . ?
O8 C22 C21 108.9(3) . . ?
O9 C25 C26 108.1(3) . . ?
O10 C26 C25 112.2(3) . . ?
O10 C27 C28 108.9(3) . . ?
O11 C28 C27 105.6(3) . . ?
C24A C23A O8 104.6(5) . . ?
O9 C24A C23A 108.5(5) . . ?
O8 C23B C24B 102.8(8) . . ?
C23B C24B O9 100.0(8) . . ?
O12 C30 C29 126.4(13) . . ?
O12 C30 C31 131.8(14) . . ?
C29 C30 C31 101.6(9) . . ?

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
Na1 O1 C1 N1 -72.9(4) 1_545 . . . ?
Na1 O1 C1 N2 106.5(3) 1_545 . . . ?
Na1 O7 C19 C18 31.1(3) . . . . ?
Na1 O7 C19 C20 -149.0(3) . . . . ?
Na1 O7 C21 C22 -47.6(3) . . . . ?
Na1 O8 C22 C21 -39.7(4) . . . . ?
Na1 O8 C23A C24A 50.7(5) . . . . ?
Na1 O8 C23B C24B -55.3(9) . . . . ?
Na1 O9 C25 C26 53.6(3) . . . . ?
Na1 O9 C24A C23A 46.6(6) . . . . ?
Na1 O9 C24B C23B -61.4(7) . . . . ?
Na1 O10 C26 C25 33.8(3) . . . . ?
Na1 O10 C27 C28 46.1(4) . . . . ?
Na1 O11 C18 C17 146.7(3) . . . . ?
Na1 O11 C18 C19 -32.3(4) . . . . ?
Na1 O11 C28 C27 42.8(4) . . . . ?
O3 N5 C6 C5 1.3(5) . . . . ?
O3 N5 C6 C7 -178.0(4) . . . . ?
O4 N5 C6 C5 179.4(3) . . . . ?
O4 N5 C6 C7 0.1(5) . . . . ?
O5 N6 C12 C11 -15.3(4) . . . . ?
O5 N6 C12 C13 164.9(3) . . . . ?
O6 N6 C12 C11 164.0(3) . . . . ?
O6 N6 C12 C13 -15.8(4) . . . . ?
O7 C19 C20 C15 -179.7(3) . . . . ?
O7 C21 C22 O8 54.9(4) . . . . ?
O8 C23A C24A O9 -64.2(6) . . . . ?
O8 C23B C24B O9 78.6(9) . . . . ?
O9 C25 C26 O10 -60.0(4) . . . . ?
O10 C27 C28 O11 -56.4(4) . . . . ?
O11 C18 C19 O7 1.4(4) . . . . ?
O11 C18 C19 C20 -178.6(3) . . . . ?
N1 C15 C16 N3 5.3(4) . . . . ?
N1 C15 C16 C17 179.3(3) . . . . ?
N1 C15 C20 C19 -178.7(3) . . . . ?
N2 C3 C4 C5 180.0(3) . . . . ?
N2 C3 C8 C7 -179.3(3) . . . . ?
N3 C16 C17 C18 173.1(3) . . . . ?
N4 C9 C10 C11 -179.4(3) . . . . ?
N4 C9 C14 C13 -179.1(3) . . . . ?
N5 C6 C7 C8 -178.2(3) . . . . ?
N6 C12 C13 C14 -179.6(3) . . . . ?
C1 N1 C15 C16 163.2(3) . . . . ?
C1 N1 C15 C20 -20.9(5) . . . . ?
C1 N2 C3 C4 21.2(5) . . . . ?
C1 N2 C3 C8 -161.0(3) . . . . ?
C2 N3 C16 C15 -125.4(3) . . . . ?
C2 N3 C16 C17 60.5(4) . . . . ?
C2 N4 C9 C10 -8.7(5) . . . . ?
C2 N4 C9 C14 173.0(3) . . . . ?
C3 N2 C1 O1 5.3(5) . . . . ?
C3 N2 C1 N1 -175.2(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
C4 C5 C6 N5 179.0(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 2.5(5) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C8 C3 C4 C5 2.2(5) . . . . ?
C9 N4 C2 O2 -0.1(5) . . . . ?
C9 N4 C2 N3 179.3(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C9 C14 C13 2.6(5) . . . . ?
C10 C11 C12 N6 -179.1(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C9 -2.2(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 N1 C1 O1 -0.6(5) . . . . ?
C15 N1 C1 N2 179.9(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 N3 C2 O2 -1.5(5) . . . . ?
C16 N3 C2 N4 179.1(3) . . . . ?
C16 C15 C20 C19 -2.9(4) . . . . ?
C16 C17 C18 O11 179.1(3) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C17 C18 C19 O7 -177.8(3) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C18 O11 C28 C27 -169.1(3) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C19 O7 C21 C22 156.6(3) . . . . ?
C20 C15 C16 N3 -170.7(3) . . . . ?
C20 C15 C16 C17 3.3(4) . . . . ?
C21 O7 C19 C18 -173.0(3) . . . . ?
C21 O7 C19 C20 6.9(5) . . . . ?
C22 O8 C23A C24A 176.1(4) . . . . ?
C22 O8 C23B C24B 96.7(8) . . . . ?
C25 O9 C24A C23A -88.4(5) . . . . ?
C25 O9 C24B C23B -173.5(6) . . . . ?
C26 O10 C27 C28 175.0(3) . . . . ?
C27 O10 C26 C25 -97.4(4) . . . . ?
C28 O11 C18 C17 -2.2(5) . . . . ?
C28 O11 C18 C19 178.7(3) . . . . ?
C23A O8 C22 C21 -160.9(4) . . . . ?
C23A O8 C23B C24B 40.2(7) . . . . ?
C24A O9 C25 C26 -169.5(4) . . . . ?
C24A O9 C24B C23B 48.7(7) . . . . ?
C23B O8 C22 C21 169.7(7) . . . . ?
C23B O8 C23A C24A -46.5(9) . . . . ?
C24B O9 C25 C26 162.2(5) . . . . ?
C24B O9 C24A C23A -36.6(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14 0 8 0.0263 -14.0027 -0.0068 7.9872 0.0256 -0.0608 0.9788
14 0 -8 0.0246 14.0027 0.0068 -7.9872 -0.0256 0.0608 -0.9788
1 -4 4 0.2796 1.0044 -4.4979 4.4141 0.8431 -0.4829 -0.0994
-5 0 -24 0.0251 -5.0077 -0.4867 -23.5152 -0.5446 -0.8101 0.2007
4 0 25 0.0116 4.0077 0.4860 24.5143 0.5567 0.8174 -0.1284
-9 -4 9 0.2062 -8.9983 -3.5034 9.4243 0.6835 -0.4068 0.6085
0 4 -1 0.2526 -0.0032 4.4963 -1.4131 -0.7590 0.5846 0.0488

_olex2_date_sample_data_collection 29.9.2014
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_KF
_database_code_depnum_ccdc_archive 'CCDC 1425263'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C56 H60 K N12 O22), 1.25(C3 H7 N O), 0.25(C H4 O), C H3 O, 0.2(C3 N O), 1.25(O), 4(H2 O), 2(F)'
_chemical_formula_sum            'C117.60 H140.75 F2 K2 N25.45 O51.95'
_chemical_formula_weight         2858.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H56 N12 O20 K2 F2'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   52.080(2)
_cell_length_b                   43.9225(8)
_cell_length_c                   27.7395(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     63453(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    11148
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.8930
_cell_measurement_theta_min      3.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             23938
_exptl_crystal_size_max          0.2031
_exptl_crystal_size_mid          0.1929
_exptl_crystal_size_min          0.1318
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33534
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.167
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00   -9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega -108.00  -79.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -111.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   55.00   81.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00  107.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   90.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  123.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000    0.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184610500
_diffrn_orient_matrix_UB_12      0.0083591000
_diffrn_orient_matrix_UB_13      0.0413620500
_diffrn_orient_matrix_UB_21      -0.0223230000
_diffrn_orient_matrix_UB_22      -0.0024253500
_diffrn_orient_matrix_UB_23      0.0362763500
_diffrn_orient_matrix_UB_31      0.0060944500
_diffrn_orient_matrix_UB_32      -0.0339505000
_diffrn_orient_matrix_UB_33      0.0074730500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.364
_reflns_Friedel_fraction_full    0.370
_reflns_Friedel_fraction_max     0.377
_reflns_number_gt                17270
_reflns_number_total             19416
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2007)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 4276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.413(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1958
_refine_ls_number_reflns         19416
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2316
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11E-C28E
 1.42 with sigma of 0.01
 O11E-C18D
 1.36 with sigma of 0.01
 C38-N10
 1.35 with sigma of 0.01
 N10-C39
 1.4 with sigma of 0.01
 N10-C40
 1.4 with sigma of 0.01
 C25E-C26E = C27E-C28E
 1.52 with sigma of 0.01
 O21-C38
 1.2 with sigma of 0.02
 O11D-C18D
 1.36 with sigma of 0.01
 O22-C41
 1.44 with sigma of 0.01
 O23-C42
 1.44 with sigma of 0.01
 C18D-O11D
 1.37 with sigma of 0.02
 C19D-O7D
 1.37 with sigma of 0.02
 O7E-C19D = O11E-C18D
 1.37 with sigma of 0.02
 O11E-C28E = O10E-C27E = O10E-C26E
 1.42 with sigma of 0.01
 C24D-C23D = C26D-C25D = C28D-C27D
 1.52 with sigma of 0.01
 C22D-C21D = C24D-C23D = C26D-C25D = C28D-C27D
 1.52 with sigma of 0.02
 C28E-C27E = C26E-C25E = C24E-C23E = C22E-C21E
 1.52 with sigma of 0.02
 C23E-C22E
 2.4 with sigma of 0.02
 O7E-C21E = O11E-C28E = O8E-C22E = O8E-C23E = O9E-C24E = O9E-C25E = O10E-C26E =
  O10E-C27E
 1.42 with sigma of 0.02
 O10D-C27D = O8D-C23D = O9D-C24D = O9D-C25D = O10D-C26D = O11D-C28D
 1.42 with sigma of 0.01
 O11D-C28D = O7D-C21D = O8D-C22D = O8D-C23D = O9D-C24D = O9D-C25D = O10D-C26D =
  O10D-C27D
 1.42 with sigma of 0.02
 O20-C35
 1.2 with sigma of 0.01
 C35-N9
 1.35 with sigma of 0.01
 C37-N9 = N9-C36
 1.4 with sigma of 0.01
 O6B-N6B
 1.24 with sigma of 0.01
 N6B-O5B
 1.24 with sigma of 0.01
 H13F-O12
 2 with sigma of 0.01
 N6B-C12B
 1.46 with sigma of 0.01
 O17-F2
 2.8 with sigma of 0.01
 H24-F2
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N8) = Uanis(C32)
Uanis(C33) = Uanis(N8)
Uanis(C34) = Uanis(N8)
Uanis(O11E) = Uanis(O11D)
Uanis(C28D) = Uanis(C28E)
Uanis(C27D) = Uanis(C27E)
Uanis(N10) = Uanis(C38)
Uanis(C38) = Uanis(O21)
Uanis(O22) = Uanis(C41)
Uanis(C42) = Uanis(O23)
Uanis(O7E) = Uanis(C19D)
Uanis(C23D) = Uanis(O8D)
Uanis(C26E) = Uanis(O10E)
Uanis(C24E) = Uanis(O9E)
Uanis(O7E) = Uanis(C21E)
Uanis(C23E) = Uanis(C24E)
Uanis(C22D) = Uanis(O8D)
Uanis(C21D) = Uanis(O7D)
Uanis(C21E) = Uanis(C22E)
Uanis(C24D) = Uanis(O9D)
Uanis(C35) = Uanis(O20)
Uanis(O24) = Uanis(C43)
4. Others
 Fixed Sof: O7D(0.7) O7E(0.3) O8D(0.7) O8E(0.3) O9D(0.7) O9E(0.3) O10D(0.7)
 O10E(0.3) O11D(0.7) O11E(0.3) C21D(0.7) H21C(0.7) H21D(0.7) C21E(0.3)
 H21E(0.3) H21F(0.3) C22D(0.7) H22C(0.7) H22D(0.7) C22E(0.3) H22E(0.3)
 H22F(0.3) C23D(0.7) H23C(0.7) H23D(0.7) C23E(0.3) H23E(0.3) H23F(0.3)
 C24D(0.7) H24C(0.7) H24D(0.7) C24E(0.3) H24E(0.3) H24F(0.3) C25D(0.7)
 H25C(0.7) H25D(0.7) C25E(0.3) H25E(0.3) H25F(0.3) C26D(0.7) H26C(0.7)
 H26D(0.7) C26E(0.3) H26E(0.3) H26F(0.3) C27D(0.7) H27C(0.7) H27D(0.7)
 C27E(0.3) H27E(0.3) H27F(0.3) C28D(0.7) H28C(0.7) H28D(0.7) C28E(0.3)
 H28E(0.3) H28F(0.3) O21(0.25) N10(0.25) C38(0.25) H38(0.25) C39(0.25)
 H39A(0.25) H39B(0.25) H39C(0.25) C40(0.25) H40A(0.25) H40B(0.25) H40C(0.25)
 O19(0.5) N8(0.5) C32(0.5) H32(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) O18(0.5) N7(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 O24(0.25) H24(0.25) C43(0.25) H43A(0.25) H43B(0.25) H43C(0.25) O22(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) O23(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) O20(0.2) N9(0.2) C35(0.2) C36(0.2) C37(0.2) O17(0.75) O15(0.5)
5.a Free rotating group:
 O12(H12A,H12B), O16(H16A,H16B), O14(H14E,H14F), O13(H13E,H13F)
5.b Secondary CH2 refined with riding coordinates:
 C21C(H21A,H21B), C21D(H21C,H21D), C21E(H21E,H21F), C22C(H22A,H22B), C22D(H22C,
 H22D), C22E(H22E,H22F), C23C(H23A,H23B), C23D(H23C,H23D), C23E(H23E,H23F),
 C24C(H24A,H24B), C24D(H24C,H24D), C24E(H24E,H24F), C25C(H25A,H25B), C25D(H25C,
 H25D), C25E(H25E,H25F), C26C(H26A,H26B), C26D(H26C,H26D), C26E(H26E,H26F),
 C27C(H27A,H27B), C27D(H27C,H27D), C27E(H27E,H27F), C28C(H28A,H28B), C28D(H28C,
 H28D), C28E(H28E,H28F), C21A(H21G,H21H), C21B(H21I,H21J), C22A(H22G,H22H),
 C22B(H22I,H22J), C23A(H23G,H23H), C23B(H23I,H23J), C24A(H24G,H24H), C24B(H24I,
 H24J), C25A(H25G,H25H), C25B(H25I,H25J), C26A(H26G,H26H), C26B(H26I,H26J),
 C27A(H27G,H27H), C27B(H27I,H27J), C28A(H28G,H28H), C28B(H28I,H28J)
5.c Aromatic/amide H refined with riding coordinates:
 N1C(H1C), N1D(H1D), N2C(H2C), N2D(H2D), N3C(H3C), N3D(H3D), N4C(H4C),
 N4D(H4D), C3C(H3CA), C3D(H3DA), C4C(H4CA), C4D(H4DA), C6C(H6C), C6D(H6D),
 C7C(H7C), C7D(H7D), C10C(H10C), C10D(H10D), C11C(H11C), C11D(H11D), C13C(H13C),
  C13D(H13D), C14C(H14C), C14D(H14D), C17C(H17C), C17D(H17D), C20C(H20C),
 C20D(H20D), N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B),
 N4A(H4A), N4B(H4B), C3A(H3AA), C3B(H3BA), C4A(H4AA), C4B(H4BA), C6A(H6A),
 C6B(H6B), C7A(H7A), C7B(H7B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B),
 C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B),
 C20A(H20A), C20B(H20B), C38(H38), C32(H32), C29(H29)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C43(H43A,H43B,H43C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C)
5.e Idealised tetrahedral OH refined as rotating group:
 O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K2 K -0.09554(3) 0.12983(3) 0.77888(6) 0.0660(3) Uani 1 1 d . . . . .
O1C O 0.00825(8) 0.21267(11) 0.8915(2) 0.0665(11) Uani 1 1 d . . . . .
O1D O 0.03702(11) 0.18709(12) 0.7616(2) 0.0797(14) Uani 1 1 d . . . . .
O2C O -0.11119(9) 0.27491(11) 0.8434(2) 0.0690(12) Uani 1 1 d . . . . .
O2D O -0.03328(10) 0.27457(9) 0.64726(17) 0.0640(10) Uani 1 1 d . . . . .
O3C O 0.13779(9) 0.23121(14) 0.8816(2) 0.0780(13) Uani 1 1 d . . . . .
O3D O 0.16602(17) 0.1719(2) 0.7960(3) 0.120(3) Uani 1 1 d . . . . .
O4C O 0.13954(9) 0.27627(13) 0.8500(2) 0.0775(14) Uani 1 1 d . . . . .
O4D O 0.17829(16) 0.2169(3) 0.7715(5) 0.138(3) Uani 1 1 d . . . . .
O5C O -0.17121(12) 0.41609(17) 0.8470(3) 0.099(2) Uani 1 1 d . . . . .
O5D O -0.0351(2) 0.4023(3) 0.5062(6) 0.143(4) Uani 1 1 d . . . . .
O6C O -0.14005(18) 0.44158(18) 0.8800(4) 0.119(3) Uani 1 1 d . . . . .
O6D O -0.0414(2) 0.4349(2) 0.5630(7) 0.174(6) Uani 1 1 d . . . . .
O7C O -0.06124(8) 0.14114(10) 0.8614(2) 0.0734(13) Uani 1 1 d . . . . .
O7D O -0.04660(15) 0.14894(15) 0.7487(3) 0.0614(14) Uani 0.7 1 d D . P A 1
O7E O -0.0504(5) 0.1489(4) 0.7299(8) 0.0707(16) Uani 0.3 1 d D . P A 2
O8C O -0.05778(10) 0.08774(10) 0.81077(19) 0.0676(11) Uani 1 1 d . . . . .
O8D O -0.0756(3) 0.1066(4) 0.6956(5) 0.102(3) Uani 0.7 1 d D . P A 1
O8E O -0.0726(6) 0.0944(7) 0.7007(7) 0.105(14) Uani 0.3 1 d D . P A 2
O9C O -0.11158(10) 0.07500(11) 0.82007(18) 0.0694(12) Uani 1 1 d . . . . .
O9D O -0.1317(3) 0.1085(3) 0.7142(5) 0.111(4) Uani 0.7 1 d D . P A 1
O9E O -0.1265(7) 0.1024(9) 0.7008(14) 0.116(8) Uani 0.3 1 d D . P A 2
O10C O -0.14393(9) 0.12893(13) 0.82904(18) 0.0697(11) Uani 1 1 d . . . . .
O10D O -0.13620(14) 0.1720(2) 0.7439(3) 0.0783(19) Uani 0.7 1 d D . P A 1
O10E O -0.1283(3) 0.1654(3) 0.7033(5) 0.063(3) Uani 0.3 1 d D . P A 2
O11C O -0.10561(9) 0.16392(12) 0.8669(3) 0.0826(16) Uani 1 1 d . . . . .
O11D O -0.08469(19) 0.1877(4) 0.7410(5) 0.064(3) Uani 0.7 1 d D . P A 1
O11E O -0.0852(4) 0.1902(12) 0.7279(16) 0.064(3) Uani 0.3 1 d D . P A 2
N1C N -0.02185(9) 0.24204(11) 0.8561(2) 0.0558(11) Uani 1 1 d . . . . .
H1C H -0.0245 0.2598 0.8442 0.067 Uiso 1 1 calc R . . . .
N1D N 0.01604(11) 0.22988(11) 0.7353(2) 0.0589(11) Uani 1 1 d . . . . .
H1D H 0.0183 0.2487 0.7277 0.071 Uiso 1 1 calc R . . . .
N2C N 0.02017(9) 0.25617(11) 0.8514(2) 0.0544(10) Uani 1 1 d . . . . .
H2C H 0.0141 0.2717 0.8363 0.065 Uiso 1 1 calc R . . . .
N2D N 0.05951(10) 0.22965(12) 0.73978(19) 0.0588(11) Uani 1 1 d . . . . .
H2D H 0.0578 0.2478 0.7286 0.071 Uiso 1 1 calc R . . . .
N3C N -0.06970(9) 0.26747(12) 0.8686(2) 0.0566(11) Uani 1 1 d . . . . .
H3C H -0.0562 0.2769 0.8783 0.068 Uiso 1 1 calc R . . . .
N3D N -0.02413(11) 0.27232(12) 0.7275(2) 0.0600(12) Uani 1 1 d . . . . .
H3D H -0.0173 0.2820 0.7512 0.072 Uiso 1 1 calc R . . . .
N4C N -0.08601(10) 0.31539(12) 0.8686(2) 0.0598(11) Uani 1 1 d . . . . .
H4C H -0.0709 0.3195 0.8792 0.072 Uiso 1 1 calc R . . . .
N4D N -0.03083(10) 0.31860(11) 0.6912(2) 0.0602(11) Uani 1 1 d . . . . .
H4D H -0.0306 0.3255 0.7202 0.072 Uiso 1 1 calc R . . . .
N5C N 0.12748(10) 0.25391(13) 0.8650(2) 0.0602(12) Uani 1 1 d . . . . .
N5D N 0.16142(14) 0.1980(2) 0.7800(3) 0.095(2) Uani 1 1 d . . . . .
N6C N -0.14916(18) 0.41840(18) 0.8633(3) 0.090(2) Uani 1 1 d . . . . .
N6D N -0.0377(2) 0.4094(2) 0.5489(6) 0.129(5) Uani 1 1 d . . . . .
C1C C 0.00251(11) 0.23509(13) 0.8681(2) 0.0536(12) Uani 1 1 d . . . . .
C1D C 0.03750(14) 0.21370(14) 0.7461(2) 0.0601(14) Uani 1 1 d . . . . .
C2C C 0.04680(10) 0.25473(12) 0.8564(2) 0.0489(11) Uani 1 1 d . . . . .
C2D C 0.08457(15) 0.22030(16) 0.7491(2) 0.0677(16) Uani 1 1 d . . . . .
C3C C 0.05971(11) 0.22934(12) 0.8734(2) 0.0535(12) Uani 1 1 d . . . . .
H3CA H 0.0505 0.2122 0.8829 0.064 Uiso 1 1 calc R . . . .
C3D C 0.09089(15) 0.19086(18) 0.7687(3) 0.0684(16) Uani 1 1 d . . . . .
H3DA H 0.0782 0.1765 0.7751 0.082 Uiso 1 1 calc R . . . .
C4C C 0.08613(11) 0.22926(13) 0.8764(2) 0.0539(12) Uani 1 1 d . . . . .
H4CA H 0.0948 0.2122 0.8879 0.065 Uiso 1 1 calc R . . . .
C4D C 0.11622(16) 0.1847(2) 0.7775(2) 0.0731(18) Uani 1 1 d . . . . .
H4DA H 0.1205 0.1655 0.7890 0.088 Uiso 1 1 calc R . . . .
C5C C 0.09974(11) 0.25517(13) 0.8620(2) 0.0516(11) Uani 1 1 d . . . . .
C5D C 0.13510(17) 0.2047(2) 0.7704(3) 0.082(2) Uani 1 1 d . . . . .
C6C C 0.08705(11) 0.28062(13) 0.8442(2) 0.0540(12) Uani 1 1 d . . . . .
H6C H 0.0964 0.2976 0.8343 0.065 Uiso 1 1 calc R . . . .
C6D C 0.13003(16) 0.2341(2) 0.7504(3) 0.078(2) Uani 1 1 d . . . . .
H6D H 0.1431 0.2478 0.7441 0.093 Uiso 1 1 calc R . . . .
C7C C 0.06096(12) 0.28069(13) 0.8412(2) 0.0535(12) Uani 1 1 d . . . . .
H7C H 0.0524 0.2977 0.8293 0.064 Uiso 1 1 calc R . . . .
C7D C 0.10445(14) 0.24095(17) 0.7410(2) 0.0675(16) Uani 1 1 d . . . . .
H7D H 0.1004 0.2601 0.7288 0.081 Uiso 1 1 calc R . . . .
C8C C -0.09072(11) 0.28513(14) 0.8580(2) 0.0540(12) Uani 1 1 d . . . . .
C8D C -0.02988(11) 0.28745(12) 0.6864(2) 0.0546(12) Uani 1 1 d . . . . .
C9C C -0.10230(11) 0.33960(15) 0.8643(2) 0.0579(13) Uani 1 1 d . . . . .
C9D C -0.03215(10) 0.34073(13) 0.6541(3) 0.0606(15) Uani 1 1 d . . . . .
C10C C -0.12887(12) 0.33684(17) 0.8525(2) 0.0617(14) Uani 1 1 d . . . . .
H10C H -0.1361 0.3180 0.8454 0.074 Uiso 1 1 calc R . . . .
C10D C -0.02847(14) 0.33308(16) 0.6048(3) 0.0700(16) Uani 1 1 d . . . . .
H10D H -0.0253 0.3131 0.5956 0.084 Uiso 1 1 calc R . . . .
C11C C -0.14357(13) 0.3629(2) 0.8520(3) 0.0723(18) Uani 1 1 d . . . . .
H11C H -0.1609 0.3616 0.8445 0.087 Uiso 1 1 calc R . . . .
C11D C -0.02976(15) 0.35602(19) 0.5708(4) 0.085(2) Uani 1 1 d . . . . .
H11D H -0.0274 0.3518 0.5383 0.102 Uiso 1 1 calc R . . . .
C12C C -0.13296(14) 0.39091(18) 0.8622(3) 0.0705(17) Uani 1 1 d . . . . .
C12D C -0.03474(17) 0.3858(2) 0.5864(4) 0.090(3) Uani 1 1 d . . . . .
C13C C -0.10673(17) 0.39417(17) 0.8728(3) 0.0745(18) Uani 1 1 d . . . . .
H13C H -0.0995 0.4131 0.8790 0.089 Uiso 1 1 calc R . . . .
C13D C -0.03767(18) 0.39363(17) 0.6344(6) 0.101(4) Uani 1 1 d . . . . .
H13D H -0.0405 0.4137 0.6435 0.122 Uiso 1 1 calc R . . . .
C14C C -0.09212(14) 0.36790(16) 0.8735(3) 0.0706(17) Uani 1 1 d . . . . .
H14C H -0.0747 0.3694 0.8804 0.085 Uiso 1 1 calc R . . . .
C14D C -0.03631(13) 0.37036(16) 0.6688(4) 0.082(2) Uani 1 1 d . . . . .
H14D H -0.0382 0.3748 0.7014 0.099 Uiso 1 1 calc R . . . .
C15C C -0.04355(11) 0.22274(13) 0.8613(2) 0.0522(11) Uani 1 1 d . . . . .
C15D C -0.00940(13) 0.21937(13) 0.7352(2) 0.0569(13) Uani 1 1 d . . . . .
C16C C -0.06789(11) 0.23504(13) 0.8651(2) 0.0534(12) Uani 1 1 d . . . . .
C16D C -0.02935(12) 0.24024(15) 0.7320(2) 0.0577(13) Uani 1 1 d . . . . .
C17C C -0.08921(11) 0.21608(15) 0.8662(2) 0.0573(13) Uani 1 1 d . . . . .
H17C H -0.1056 0.2245 0.8674 0.069 Uiso 1 1 calc R . . . .
C17D C -0.05497(14) 0.23039(14) 0.7328(2) 0.0608(14) Uani 1 1 d . . . . .
H17D H -0.0682 0.2446 0.7309 0.073 Uiso 1 1 calc R . . . .
C18C C -0.08625(12) 0.18481(16) 0.8654(3) 0.0647(16) Uani 1 1 d . . . . .
C18D C -0.06077(11) 0.20009(14) 0.7365(2) 0.0613(14) Uani 1 1 d D . . . .
C19C C -0.06177(12) 0.17219(14) 0.8626(3) 0.0597(14) Uani 1 1 d . . . . .
C19D C -0.04085(15) 0.17885(14) 0.7384(3) 0.0707(16) Uani 1 1 d D . . . .
C20C C -0.04059(11) 0.19104(14) 0.8606(2) 0.0583(13) Uani 1 1 d . . . . .
H20C H -0.0242 0.1826 0.8588 0.070 Uiso 1 1 calc R . . . .
C20D C -0.01563(14) 0.18824(15) 0.7386(3) 0.0661(16) Uani 1 1 d . . . . .
H20D H -0.0026 0.1739 0.7409 0.079 Uiso 1 1 calc R . . . .
C21C C -0.03708(13) 0.12688(15) 0.8568(3) 0.0674(16) Uani 1 1 d . . . . .
H21A H -0.0263 0.1312 0.8846 0.081 Uiso 1 1 calc R . . . .
H21B H -0.0283 0.1338 0.8280 0.081 Uiso 1 1 calc R . . . .
C21D C -0.03471(19) 0.1261(2) 0.7190(4) 0.0614(14) Uani 0.7 1 d D . P A 1
H21C H -0.0324 0.1073 0.7368 0.074 Uiso 0.7 1 calc R . P A 1
H21D H -0.0181 0.1330 0.7074 0.074 Uiso 0.7 1 calc R . P A 1
C21E C -0.0364(5) 0.1303(5) 0.6990(10) 0.0707(16) Uani 0.3 1 d D . P A 2
H21E H -0.0245 0.1177 0.7172 0.085 Uiso 0.3 1 calc R . P A 2
H21F H -0.0266 0.1425 0.6764 0.085 Uiso 0.3 1 calc R . P A 2
C22C C -0.04317(13) 0.09265(15) 0.8537(3) 0.0664(15) Uani 1 1 d . . . . .
H22A H -0.0274 0.0809 0.8526 0.080 Uiso 1 1 calc R . . . .
H22B H -0.0529 0.0863 0.8817 0.080 Uiso 1 1 calc R . . . .
C22D C -0.0534(3) 0.1213(4) 0.6766(5) 0.102(3) Uani 0.7 1 d D . P A 1
H22C H -0.0580 0.1408 0.6624 0.123 Uiso 0.7 1 calc R . P A 1
H22D H -0.0455 0.1088 0.6519 0.123 Uiso 0.7 1 calc R . P A 1
C22E C -0.0550(5) 0.1110(5) 0.6728(10) 0.0707(16) Uani 0.3 1 d D . P A 2
H22E H -0.0647 0.1239 0.6511 0.085 Uiso 0.3 1 calc R . P A 2
H22F H -0.0455 0.0967 0.6531 0.085 Uiso 0.3 1 calc R . P A 2
C23C C -0.06883(16) 0.05813(17) 0.8071(3) 0.0752(18) Uani 1 1 d . . . . .
H23A H -0.0564 0.0431 0.8178 0.090 Uiso 1 1 calc R . . . .
H23B H -0.0730 0.0539 0.7737 0.090 Uiso 1 1 calc R . . . .
C23D C -0.0945(3) 0.0993(4) 0.6602(5) 0.102(3) Uani 0.7 1 d D . P A 1
H23C H -0.0878 0.0834 0.6395 0.123 Uiso 0.7 1 calc R . P A 1
H23D H -0.0976 0.1171 0.6404 0.123 Uiso 0.7 1 calc R . P A 1
C23E C -0.0857(6) 0.0704(8) 0.6734(13) 0.116(8) Uani 0.3 1 d D . P A 2
H23E H -0.0801 0.0503 0.6832 0.140 Uiso 0.3 1 calc R . P A 2
H23F H -0.0833 0.0728 0.6389 0.140 Uiso 0.3 1 calc R . P A 2
C24C C -0.09334(16) 0.05564(17) 0.8381(3) 0.078(2) Uani 1 1 d . . . . .
H24A H -0.0997 0.0349 0.8375 0.093 Uiso 1 1 calc R . . . .
H24B H -0.0895 0.0610 0.8713 0.093 Uiso 1 1 calc R . . . .
C24D C -0.1199(3) 0.0887(4) 0.6810(6) 0.111(4) Uani 0.7 1 d D . P A 1
H24C H -0.1317 0.0852 0.6545 0.133 Uiso 0.7 1 calc R . P A 1
H24D H -0.1171 0.0692 0.6968 0.133 Uiso 0.7 1 calc R . P A 1
C24E C -0.1128(6) 0.0765(10) 0.6880(17) 0.116(8) Uani 0.3 1 d D . P A 2
H24E H -0.1228 0.0679 0.6619 0.140 Uiso 0.3 1 calc R . P A 2
H24F H -0.1154 0.0629 0.7151 0.140 Uiso 0.3 1 calc R . P A 2
C25C C -0.13387(16) 0.0761(2) 0.8491(3) 0.086(2) Uani 1 1 d . . . . .
H25A H -0.1292 0.0819 0.8817 0.103 Uiso 1 1 calc R . . . .
H25B H -0.1417 0.0561 0.8503 0.103 Uiso 1 1 calc R . . . .
C25D C -0.1493(3) 0.1284(4) 0.6913(7) 0.114(7) Uani 0.7 1 d D . P A 1
H25C H -0.1644 0.1172 0.6812 0.137 Uiso 0.7 1 calc R . P A 1
H25D H -0.1415 0.1375 0.6630 0.137 Uiso 0.7 1 calc R . P A 1
C25E C -0.1467(6) 0.1157(7) 0.6762(8) 0.074(8) Uani 0.3 1 d D . P A 2
H25E H -0.1622 0.1034 0.6791 0.089 Uiso 0.3 1 calc R . P A 2
H25F H -0.1426 0.1182 0.6424 0.089 Uiso 0.3 1 calc R . P A 2
C26C C -0.15268(14) 0.0983(2) 0.8299(3) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.1572 0.0923 0.7973 0.094 Uiso 1 1 calc R . . . .
H26B H -0.1681 0.0973 0.8493 0.094 Uiso 1 1 calc R . . . .
C26D C -0.1568(3) 0.1532(4) 0.7271(7) 0.116(7) Uani 0.7 1 d D . P A 1
H26C H -0.1696 0.1661 0.7121 0.139 Uiso 0.7 1 calc R . P A 1
H26D H -0.1648 0.1436 0.7547 0.139 Uiso 0.7 1 calc R . P A 1
C26E C -0.1503(4) 0.1463(5) 0.7005(10) 0.063(3) Uani 0.3 1 d D . P A 2
H26E H -0.1636 0.1573 0.6834 0.075 Uiso 0.3 1 calc R . P A 2
H26F H -0.1564 0.1428 0.7330 0.075 Uiso 0.3 1 calc R . P A 2
C27C C -0.1463(2) 0.1446(3) 0.8736(4) 0.105(4) Uani 1 1 d . . . . .
H27A H -0.1405 0.1315 0.8997 0.126 Uiso 1 1 calc R . . . .
H27B H -0.1642 0.1497 0.8794 0.126 Uiso 1 1 calc R . . . .
C27D C -0.1282(3) 0.1934(3) 0.7087(5) 0.084(3) Uani 0.7 1 d D . P A 1
H27C H -0.1417 0.2082 0.7022 0.101 Uiso 0.7 1 calc R . P A 1
H27D H -0.1235 0.1834 0.6788 0.101 Uiso 0.7 1 calc R . P A 1
C27E C -0.1296(7) 0.1903(7) 0.7363(14) 0.084(3) Uani 0.3 1 d D . P A 2
H27E H -0.1293 0.1829 0.7693 0.101 Uiso 0.3 1 calc R . P A 2
H27F H -0.1454 0.2017 0.7315 0.101 Uiso 0.3 1 calc R . P A 2
C28C C -0.13075(12) 0.1726(2) 0.8726(3) 0.076(2) Uani 1 1 d . . . . .
H28A H -0.1361 0.1855 0.8460 0.091 Uiso 1 1 calc R . . . .
H28B H -0.1328 0.1839 0.9024 0.091 Uiso 1 1 calc R . . . .
C28D C -0.1053(3) 0.2083(5) 0.7321(12) 0.066(3) Uani 0.7 1 d D . P A 1
H28C H -0.0991 0.2246 0.7114 0.079 Uiso 0.7 1 calc R . P A 1
H28D H -0.1106 0.2174 0.7624 0.079 Uiso 0.7 1 calc R . P A 1
C28E C -0.1065(7) 0.2104(11) 0.727(3) 0.066(3) Uani 0.3 1 d D . P A 2
H28E H -0.1079 0.2201 0.6953 0.079 Uiso 0.3 1 calc R . P A 2
H28F H -0.1049 0.2260 0.7512 0.079 Uiso 0.3 1 calc R . P A 2
K1 K 0.11981(3) 0.15128(3) 0.57827(5) 0.0596(3) Uani 1 1 d . . . . .
O1A O 0.00155(7) 0.22279(9) 0.46493(15) 0.0518(8) Uani 1 1 d . . . . .
O1B O -0.01101(9) 0.17687(10) 0.5954(2) 0.0692(12) Uani 1 1 d . . . . .
O2A O 0.11352(10) 0.30731(13) 0.5019(4) 0.111(3) Uani 1 1 d . . . . .
O2B O 0.04287(9) 0.28595(10) 0.69838(19) 0.0632(11) Uani 1 1 d . . . . .
O3A O -0.12987(10) 0.22085(12) 0.4735(3) 0.0807(15) Uani 1 1 d . . . . .
O3B O -0.13905(14) 0.14442(19) 0.5489(2) 0.102(2) Uani 1 1 d . . . . .
O4A O -0.13618(9) 0.26547(13) 0.5020(2) 0.0771(13) Uani 1 1 d . . . . .
O4B O -0.15542(13) 0.1859(2) 0.5761(4) 0.118(3) Uani 1 1 d . . . . .
O5A O 0.16404(14) 0.45165(15) 0.4865(4) 0.110(3) Uani 1 1 d . . . . .
O5B O 0.02000(19) 0.4287(3) 0.7949(5) 0.171(6) Uani 1 1 d D . . . .
O6A O 0.12938(17) 0.47476(14) 0.4608(3) 0.108(2) Uani 1 1 d . . . . .
O6B O 0.02863(19) 0.45394(17) 0.7274(5) 0.159(5) Uani 1 1 d D . . . .
O7A O 0.07912(8) 0.16806(9) 0.50946(16) 0.0561(9) Uani 1 1 d . . . . .
O7B O 0.08056(11) 0.16161(11) 0.6433(2) 0.0777(14) Uani 1 1 d . . . . .
O8A O 0.07964(8) 0.11029(9) 0.54574(17) 0.0603(9) Uani 1 1 d . . . . .
O8B O 0.10621(14) 0.10931(13) 0.65121(19) 0.0837(16) Uani 1 1 d . . . . .
O9A O 0.13373(9) 0.09368(10) 0.53924(17) 0.0637(10) Uani 1 1 d . . . . .
O9B O 0.15700(13) 0.13569(15) 0.6483(2) 0.0866(16) Uani 1 1 d . . . . .
O10A O 0.15814(9) 0.14990(11) 0.50687(17) 0.0624(10) Uani 1 1 d . . . . .
O10B O 0.15866(10) 0.19383(13) 0.6032(2) 0.0761(13) Uani 1 1 d . . . . .
O11A O 0.12215(8) 0.20187(9) 0.50866(16) 0.0566(9) Uani 1 1 d . . . . .
O11B O 0.10920(9) 0.20740(11) 0.63052(18) 0.0662(11) Uani 1 1 d . . . . .
N1A N 0.02768(9) 0.26047(11) 0.4958(2) 0.0548(10) Uani 1 1 d . . . . .
H1A H 0.0277 0.2795 0.5031 0.066 Uiso 1 1 calc R . . . .
N1B N 0.00342(10) 0.22388(11) 0.61932(19) 0.0559(11) Uani 1 1 d . . . . .
H1B H -0.0018 0.2421 0.6247 0.067 Uiso 1 1 calc R . . . .
N2A N -0.01565(9) 0.26524(11) 0.5001(2) 0.0551(11) Uani 1 1 d . . . . .
H2A H -0.0116 0.2822 0.5136 0.066 Uiso 1 1 calc R . . . .
N2B N -0.03929(10) 0.21569(11) 0.61023(19) 0.0571(11) Uani 1 1 d . . . . .
H2B H -0.0398 0.2342 0.6204 0.068 Uiso 1 1 calc R . . . .
N3A N 0.07231(9) 0.29391(11) 0.4855(2) 0.0555(11) Uani 1 1 d . . . . .
H3A H 0.0575 0.3011 0.4778 0.067 Uiso 1 1 calc R . . . .
N3B N 0.03461(10) 0.27426(11) 0.6186(2) 0.0567(11) Uani 1 1 d . . . . .
H3B H 0.0268 0.2799 0.5928 0.068 Uiso 1 1 calc R . . . .
N4A N 0.08428(10) 0.34387(11) 0.4825(2) 0.0575(11) Uani 1 1 d . . . . .
H4A H 0.0683 0.3467 0.4763 0.069 Uiso 1 1 calc R . . . .
N4B N 0.02908(10) 0.32235(11) 0.6439(3) 0.0628(13) Uani 1 1 d . . . . .
H4B H 0.0243 0.3251 0.6145 0.075 Uiso 1 1 calc R . . . .
N5A N -0.12182(10) 0.24491(13) 0.4880(2) 0.0609(12) Uani 1 1 d . . . . .
N5B N -0.13705(15) 0.1700(2) 0.5670(3) 0.085(2) Uani 1 1 d . . . . .
N6A N 0.14124(16) 0.45187(15) 0.4759(3) 0.0823(18) Uani 1 1 d . . . . .
N6B N 0.02492(16) 0.43028(17) 0.7511(5) 0.140(6) Uani 1 1 d D . . . .
C1A C 0.00466(11) 0.24695(12) 0.4850(2) 0.0502(11) Uani 1 1 d . . . . .
C1B C -0.01532(12) 0.20287(13) 0.6078(2) 0.0555(12) Uani 1 1 d . . . . .
C2A C -0.04183(11) 0.25906(13) 0.4957(2) 0.0517(11) Uani 1 1 d . . . . .
C2B C -0.06273(12) 0.20307(14) 0.5986(2) 0.0574(13) Uani 1 1 d . . . . .
C3A C -0.05176(11) 0.23073(12) 0.4824(2) 0.0510(11) Uani 1 1 d . . . . .
H3AA H -0.0407 0.2147 0.4752 0.061 Uiso 1 1 calc R . . . .
C3B C -0.06548(14) 0.17375(15) 0.5784(3) 0.0640(14) Uani 1 1 d . . . . .
H3BA H -0.0513 0.1615 0.5723 0.077 Uiso 1 1 calc R . . . .
C4A C -0.07803(11) 0.22641(12) 0.4798(2) 0.0521(11) Uani 1 1 d . . . . .
H4AA H -0.0846 0.2075 0.4711 0.063 Uiso 1 1 calc R . . . .
C4B C -0.09048(15) 0.16382(16) 0.5679(2) 0.0667(15) Uani 1 1 d . . . . .
H4BA H -0.0929 0.1446 0.5547 0.080 Uiso 1 1 calc R . . . .
C5A C -0.09438(11) 0.24995(13) 0.4901(2) 0.0532(12) Uani 1 1 d . . . . .
C5B C -0.11117(15) 0.18162(19) 0.5765(3) 0.0741(19) Uani 1 1 d . . . . .
C6A C -0.08517(12) 0.27856(14) 0.5016(3) 0.0596(13) Uani 1 1 d . . . . .
H6A H -0.0965 0.2945 0.5078 0.072 Uiso 1 1 calc R . . . .
C6B C -0.10884(14) 0.21070(19) 0.5958(3) 0.0697(16) Uani 1 1 d . . . . .
H6B H -0.1232 0.2227 0.6018 0.084 Uiso 1 1 calc R . . . .
C7A C -0.05900(11) 0.28327(13) 0.5040(2) 0.0574(13) Uani 1 1 d . . . . .
H7A H -0.0527 0.3026 0.5111 0.069 Uiso 1 1 calc R . . . .
C7B C -0.08442(15) 0.22115(16) 0.6058(2) 0.0659(15) Uani 1 1 d . . . . .
H7B H -0.0824 0.2408 0.6177 0.079 Uiso 1 1 calc R . . . .
C8A C 0.09193(12) 0.31417(14) 0.4903(3) 0.0597(14) Uani 1 1 d . . . . .
C8B C 0.03625(11) 0.29319(13) 0.6560(3) 0.0560(13) Uani 1 1 d . . . . .
C9A C 0.09960(12) 0.36971(14) 0.4834(2) 0.0569(13) Uani 1 1 d . . . . .
C9B C 0.02859(11) 0.34821(16) 0.6738(4) 0.072(2) Uani 1 1 d . . . . .
C10A C 0.12613(13) 0.37013(14) 0.4917(2) 0.0609(14) Uani 1 1 d . . . . .
H10A H 0.1348 0.3521 0.4981 0.073 Uiso 1 1 calc R . . . .
C10B C 0.02584(13) 0.34663(18) 0.7223(4) 0.080(2) Uani 1 1 d . . . . .
H10B H 0.0248 0.3279 0.7377 0.096 Uiso 1 1 calc R . . . .
C11A C 0.13947(13) 0.39772(18) 0.4904(3) 0.0686(16) Uani 1 1 d . . . . .
H11A H 0.1571 0.3983 0.4961 0.082 Uiso 1 1 calc R . . . .
C11B C 0.02455(15) 0.3738(2) 0.7492(5) 0.104(4) Uani 1 1 d . . . . .
H11B H 0.0229 0.3735 0.7825 0.124 Uiso 1 1 calc R . . . .
C12A C 0.12601(16) 0.42431(17) 0.4804(3) 0.0690(16) Uani 1 1 d . . . . .
C12B C 0.02591(13) 0.40180(19) 0.7232(5) 0.095(4) Uani 1 1 d D . . . .
C13A C 0.10070(16) 0.42452(17) 0.4719(3) 0.0711(16) Uani 1 1 d . . . . .
H13A H 0.0924 0.4426 0.4641 0.085 Uiso 1 1 calc R . . . .
C13B C 0.02842(14) 0.40259(19) 0.6753(5) 0.095(3) Uani 1 1 d . . . . .
H13B H 0.0294 0.4213 0.6596 0.114 Uiso 1 1 calc R . . . .
C14A C 0.08691(14) 0.39770(14) 0.4746(2) 0.0632(14) Uani 1 1 d . . . . .
H14A H 0.0692 0.3980 0.4706 0.076 Uiso 1 1 calc R . . . .
C14B C 0.02958(12) 0.37615(14) 0.6490(4) 0.079(2) Uani 1 1 d . . . . .
H14B H 0.0310 0.3767 0.6156 0.095 Uiso 1 1 calc R . . . .
C15A C 0.05140(11) 0.24491(13) 0.4955(2) 0.0502(11) Uani 1 1 d . . . . .
C15B C 0.02980(12) 0.21916(13) 0.6232(2) 0.0533(12) Uani 1 1 d . . . . .
C16A C 0.07424(11) 0.26175(13) 0.4922(2) 0.0513(11) Uani 1 1 d . . . . .
C16B C 0.04582(12) 0.24461(13) 0.6211(2) 0.0546(12) Uani 1 1 d . . . . .
C17A C 0.09758(11) 0.24706(14) 0.4955(2) 0.0525(11) Uani 1 1 d . . . . .
H17A H 0.1128 0.2581 0.4932 0.063 Uiso 1 1 calc R . . . .
C17B C 0.07249(12) 0.24141(14) 0.6230(2) 0.0585(13) Uani 1 1 d . . . . .
H17B H 0.0829 0.2586 0.6210 0.070 Uiso 1 1 calc R . . . .
C18A C 0.09848(11) 0.21558(14) 0.5022(2) 0.0520(11) Uani 1 1 d . . . . .
C18B C 0.08341(12) 0.21310(13) 0.6278(2) 0.0559(12) Uani 1 1 d . . . . .
C19A C 0.07640(12) 0.19897(13) 0.5042(2) 0.0537(12) Uani 1 1 d . . . . .
C19B C 0.06773(13) 0.18818(14) 0.6335(2) 0.0614(14) Uani 1 1 d . . . . .
C20A C 0.05259(11) 0.21341(13) 0.5016(2) 0.0514(11) Uani 1 1 d . . . . .
H20A H 0.0376 0.2021 0.5040 0.062 Uiso 1 1 calc R . . . .
C20B C 0.04158(12) 0.19065(12) 0.6297(2) 0.0534(12) Uani 1 1 d . . . . .
H20B H 0.0315 0.1732 0.6314 0.064 Uiso 1 1 calc R . . . .
C21A C 0.05635(12) 0.14973(13) 0.5082(3) 0.0590(13) Uani 1 1 d . . . . .
H21G H 0.0458 0.1552 0.4807 0.071 Uiso 1 1 calc R . . . .
H21H H 0.0463 0.1527 0.5373 0.071 Uiso 1 1 calc R . . . .
C21B C 0.06750(17) 0.13653(16) 0.6613(3) 0.0730(18) Uani 1 1 d . . . . .
H21I H 0.0588 0.1258 0.6354 0.088 Uiso 1 1 calc R . . . .
H21J H 0.0548 0.1429 0.6849 0.088 Uiso 1 1 calc R . . . .
C22A C 0.06486(13) 0.11740(13) 0.5044(3) 0.0595(13) Uani 1 1 d . . . . .
H22G H 0.0500 0.1041 0.5026 0.071 Uiso 1 1 calc R . . . .
H22H H 0.0751 0.1146 0.4755 0.071 Uiso 1 1 calc R . . . .
C22B C 0.08721(19) 0.11644(18) 0.6842(3) 0.081(2) Uani 1 1 d . . . . .
H22I H 0.0947 0.1268 0.7117 0.097 Uiso 1 1 calc R . . . .
H22J H 0.0791 0.0979 0.6956 0.097 Uiso 1 1 calc R . . . .
C23A C 0.09009(14) 0.07976(14) 0.5452(3) 0.0666(16) Uani 1 1 d . . . . .
H23G H 0.0773 0.0659 0.5322 0.080 Uiso 1 1 calc R . . . .
H23H H 0.0938 0.0735 0.5780 0.080 Uiso 1 1 calc R . . . .
C23B C 0.12913(19) 0.0960(2) 0.6717(3) 0.084(2) Uani 1 1 d . . . . .
H23I H 0.1243 0.0827 0.6981 0.101 Uiso 1 1 calc R . . . .
H23J H 0.1376 0.0837 0.6474 0.101 Uiso 1 1 calc R . . . .
C24A C 0.11384(14) 0.07745(15) 0.5161(3) 0.0657(15) Uani 1 1 d . . . . .
H24G H 0.1187 0.0563 0.5126 0.079 Uiso 1 1 calc R . . . .
H24H H 0.1109 0.0858 0.4842 0.079 Uiso 1 1 calc R . . . .
C24B C 0.1466(2) 0.1183(3) 0.6888(3) 0.096(3) Uani 1 1 d . . . . .
H24I H 0.1605 0.1085 0.7061 0.115 Uiso 1 1 calc R . . . .
H24J H 0.1379 0.1319 0.7109 0.115 Uiso 1 1 calc R . . . .
C25A C 0.15648(14) 0.09593(16) 0.5119(3) 0.0684(16) Uani 1 1 d . . . . .
H25G H 0.1587 0.0775 0.4931 0.082 Uiso 1 1 calc R . . . .
H25H H 0.1710 0.0977 0.5335 0.082 Uiso 1 1 calc R . . . .
C25B C 0.1745(2) 0.1573(2) 0.6628(4) 0.095(3) Uani 1 1 d . . . . .
H25I H 0.1900 0.1475 0.6744 0.114 Uiso 1 1 calc R . . . .
H25J H 0.1673 0.1694 0.6888 0.114 Uiso 1 1 calc R . . . .
C26A C 0.15619(13) 0.12272(16) 0.4786(3) 0.0639(14) Uani 1 1 d . . . . .
H26G H 0.1705 0.1215 0.4563 0.077 Uiso 1 1 calc R . . . .
H26H H 0.1404 0.1229 0.4601 0.077 Uiso 1 1 calc R . . . .
C26B C 0.18040(17) 0.1768(3) 0.6210(4) 0.096(3) Uani 1 1 d . . . . .
H26I H 0.1938 0.1910 0.6300 0.115 Uiso 1 1 calc R . . . .
H26J H 0.1870 0.1642 0.5951 0.115 Uiso 1 1 calc R . . . .
C27A C 0.15936(13) 0.17692(17) 0.4773(3) 0.0697(16) Uani 1 1 d . . . . .
H27G H 0.1681 0.1722 0.4473 0.084 Uiso 1 1 calc R . . . .
H27H H 0.1692 0.1924 0.4939 0.084 Uiso 1 1 calc R . . . .
C27B C 0.15320(15) 0.2197(2) 0.6330(3) 0.0759(18) Uani 1 1 d . . . . .
H27I H 0.1659 0.2355 0.6276 0.091 Uiso 1 1 calc R . . . .
H27J H 0.1538 0.2139 0.6668 0.091 Uiso 1 1 calc R . . . .
C28A C 0.13278(12) 0.18920(16) 0.4661(2) 0.0607(14) Uani 1 1 d . . . . .
H28G H 0.1339 0.2047 0.4412 0.073 Uiso 1 1 calc R . . . .
H28H H 0.1219 0.1729 0.4544 0.073 Uiso 1 1 calc R . . . .
C28B C 0.12679(13) 0.23133(15) 0.6203(3) 0.0629(14) Uani 1 1 d . . . . .
H28I H 0.1227 0.2492 0.6393 0.075 Uiso 1 1 calc R . . . .
H28J H 0.1260 0.2367 0.5864 0.075 Uiso 1 1 calc R . . . .
O21 O 0.0291(5) 0.3443(6) 0.8559(10) 0.090(5) Uani 0.25 1 d D U P . .
N10 N 0.0173(4) 0.3593(4) 0.9295(6) 0.060(5) Uani 0.25 1 d D . P . .
C38 C 0.0299(6) 0.3409(7) 0.8987(10) 0.090(5) Uani 0.25 1 d D . P . .
H38 H 0.0396 0.3250 0.9113 0.108 Uiso 0.25 1 calc R . P . .
C39 C 0.0190(4) 0.3542(5) 0.9788(7) 0.062(7) Uani 0.25 1 d D . P . .
H39A H 0.0136 0.3720 0.9959 0.093 Uiso 0.25 1 calc GR . P . .
H39B H 0.0365 0.3496 0.9871 0.093 Uiso 0.25 1 calc GR . P . .
H39C H 0.0082 0.3373 0.9875 0.093 Uiso 0.25 1 calc GR . P . .
C40 C 0.0007(6) 0.3822(7) 0.9131(12) 0.084(9) Uani 0.25 1 d D . P . .
H40A H -0.0160 0.3794 0.9272 0.127 Uiso 0.25 1 calc GR . P . .
H40B H -0.0007 0.3811 0.8786 0.127 Uiso 0.25 1 calc GR . P . .
H40C H 0.0073 0.4017 0.9222 0.127 Uiso 0.25 1 calc GR . P . .
O19 O -0.0194(2) 0.4317(3) 0.3861(7) 0.101(4) Uani 0.5 1 d . . P B 2
N8 N -0.0349(3) 0.3889(4) 0.3448(7) 0.099(3) Uani 0.5 1 d . . P B 2
C32 C -0.0289(3) 0.4061(5) 0.3833(9) 0.099(3) Uani 0.5 1 d . . P B 2
H32 H -0.0325 0.3970 0.4128 0.119 Uiso 0.5 1 calc R . P B 2
C33 C -0.0314(3) 0.4014(5) 0.3027(9) 0.099(3) Uani 0.5 1 d . . P B 2
H33A H -0.0375 0.4220 0.3034 0.149 Uiso 0.5 1 calc GR . P B 2
H33B H -0.0408 0.3901 0.2788 0.149 Uiso 0.5 1 calc GR . P B 2
H33C H -0.0135 0.4012 0.2949 0.149 Uiso 0.5 1 calc GR . P B 2
C34 C -0.0456(3) 0.3625(5) 0.3477(9) 0.099(3) Uani 0.5 1 d . . P B 2
H34A H -0.0411 0.3532 0.3779 0.149 Uiso 0.5 1 calc GR . P B 2
H34B H -0.0398 0.3499 0.3217 0.149 Uiso 0.5 1 calc GR . P B 2
H34C H -0.0639 0.3648 0.3458 0.149 Uiso 0.5 1 calc GR . P B 2
O18 O 0.1975(2) 0.1936(2) 0.3401(6) 0.089(4) Uani 0.5 1 d . . P . .
N7 N 0.17553(15) 0.23819(18) 0.3288(4) 0.051(2) Uani 0.5 1 d . . P . .
C29 C 0.1885(2) 0.2121(4) 0.3156(7) 0.081(5) Uani 0.5 1 d . . P . .
H29 H 0.1902 0.2089 0.2826 0.097 Uiso 0.5 1 calc R . P . .
C30 C 0.1642(2) 0.2573(3) 0.2965(5) 0.059(3) Uani 0.5 1 d . . P . .
H30A H 0.1708 0.2533 0.2648 0.088 Uiso 0.5 1 calc GR . P . .
H30B H 0.1679 0.2780 0.3052 0.088 Uiso 0.5 1 calc GR . P . .
H30C H 0.1460 0.2542 0.2968 0.088 Uiso 0.5 1 calc GR . P . .
C31 C 0.1727(2) 0.2451(2) 0.3778(5) 0.057(3) Uani 0.5 1 d . . P . .
H31A H 0.1844 0.2328 0.3964 0.085 Uiso 0.5 1 calc GR . P . .
H31B H 0.1554 0.2410 0.3877 0.085 Uiso 0.5 1 calc GR . P . .
H31C H 0.1765 0.2662 0.3830 0.085 Uiso 0.5 1 calc GR . P . .
O24 O -0.0386(7) 0.3413(7) 0.7921(12) 0.054(4) Uani 0.25 1 d . . P C 2
H24 H -0.0246 0.3332 0.7968 0.080 Uiso 0.25 1 calc DGR . P C 2
C43 C -0.0366(5) 0.3741(5) 0.8011(9) 0.054(4) Uani 0.25 1 d . . P C 2
H43A H -0.0514 0.3841 0.7881 0.080 Uiso 0.25 1 calc GR . P C 2
H43B H -0.0214 0.3819 0.7859 0.080 Uiso 0.25 1 calc GR . P C 2
H43C H -0.0357 0.3777 0.8352 0.080 Uiso 0.25 1 calc GR . P C 2
O22 O 0.0582(2) 0.4760(2) 0.4320(5) 0.085(2) Uani 0.5 1 d D . P . .
C41 C 0.0600(3) 0.5058(3) 0.4127(7) 0.085(2) Uani 0.5 1 d D . P . .
H41A H 0.0478 0.5081 0.3870 0.127 Uiso 0.5 1 calc GR . P . .
H41B H 0.0770 0.5090 0.4005 0.127 Uiso 0.5 1 calc GR . P . .
H41C H 0.0564 0.5204 0.4375 0.127 Uiso 0.5 1 calc GR . P . .
O23 O 0.1904(3) 0.2843(5) 0.5191(8) 0.135(5) Uani 0.5 1 d D . P . .
C42 C 0.2140(4) 0.2865(8) 0.4924(12) 0.135(5) Uani 0.5 1 d D . P . .
H42A H 0.2176 0.3075 0.4857 0.203 Uiso 0.5 1 calc GR . P . .
H42B H 0.2123 0.2755 0.4626 0.203 Uiso 0.5 1 calc GR . P . .
H42C H 0.2277 0.2779 0.5110 0.203 Uiso 0.5 1 calc GR . P . .
O20 O -0.0124(5) 0.0501(7) 0.7035(18) 0.110(11) Uani 0.2 1 d D . P . .
N9 N -0.0409(3) 0.0108(7) 0.7137(13) 0.105(16) Uani 0.2 1 d D . P . .
C35 C -0.0214(5) 0.0296(8) 0.7264(18) 0.110(11) Uani 0.2 1 d D . P . .
C36 C -0.0478(5) -0.0125(5) 0.7454(14) 0.073(11) Uani 0.2 1 d D . P . .
C37 C -0.0576(7) 0.0201(13) 0.6772(13) 0.088(12) Uani 0.2 1 d D . P . .
O17 O -0.0419(3) 0.3463(4) 0.7823(6) 0.098(5) Uani 0.75 1 d D . P D 1
O12 O 0.03019(12) 0.35406(15) 0.4882(3) 0.0904(16) Uani 1 1 d D . . . .
H12A H 0.0254 0.3703 0.5020 0.136 Uiso 1 1 d G . . . .
H12B H 0.0283 0.3391 0.5074 0.136 Uiso 1 1 d G . . . .
O16 O -0.03124(9) 0.31243(11) 0.89931(18) 0.0634(10) Uani 1 1 d . . . . .
H16A H -0.0239 0.3146 0.8721 0.095 Uiso 1 1 d G . . . .
H16B H -0.0224 0.3003 0.9167 0.095 Uiso 1 1 d G . . . .
O14 O 0.0218(2) 0.41064(18) 0.5303(5) 0.125(3) Uani 1 1 d . . . . .
H14E H 0.0211 0.4200 0.5571 0.187 Uiso 1 1 d G . . . .
H14F H 0.0130 0.4201 0.5094 0.187 Uiso 1 1 d G . . . .
F2 F -0.01032(8) 0.30011(8) 0.81415(14) 0.0686(9) Uani 1 1 d D . . . .
F1 F 0.01883(10) 0.31046(9) 0.54513(18) 0.0825(12) Uani 1 1 d . . . . .
O13 O -0.01801(15) 0.33686(19) 0.4512(3) 0.109(2) Uani 1 1 d . . . . .
H13E H -0.0172 0.3208 0.4341 0.163 Uiso 1 1 d G . . . .
H13F H -0.0030 0.3440 0.4554 0.163 Uiso 1 1 d DG . . . .
O15 O 0.0085(3) 0.4527(3) 0.4616(6) 0.100(4) Uani 0.5 1 d . . P E 1


_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
K2 O7C 2.947(6) . ?
K2 O7D 2.811(8) . ?
K2 O7E 2.84(2) . ?
K2 O8C 2.840(5) . ?
K2 O8D 2.730(18) . ?
K2 O8E 2.92(3) . ?
K2 O9C 2.793(5) . ?
K2 O9D 2.764(13) . ?
K2 O9E 2.96(3) . ?
K2 O10C 2.879(5) . ?
K2 O11C 2.911(7) . ?
K2 O11D 2.807(14) . ?
O1C C1C 1.217(8) . ?
O1D C1D 1.245(9) . ?
O2C C8C 1.225(8) . ?
O2D C8D 1.237(8) . ?
O3C N5C 1.222(8) . ?
O3D N5D 1.251(13) . ?
O4C N5C 1.238(8) . ?
O4D N5D 1.232(13) . ?
O5C N6C 1.239(12) . ?
O5D N6D 1.23(2) . ?
O6C N6C 1.215(13) . ?
O6D N6D 1.203(18) . ?
O7C C19C 1.364(7) . ?
O7C C21C 1.411(8) . ?
O7D C19D 1.378(9) . ?
O7D C21D 1.440(10) . ?
O7E C19D 1.426(17) . ?
O7E C21E 1.395(19) . ?
O8C C22C 1.430(9) . ?
O8C C23C 1.426(8) . ?
O8D C22D 1.427(17) . ?
O8D C23D 1.427(10) . ?
O8E C22E 1.402(19) . ?
O8E C23E 1.46(2) . ?
O9C C24C 1.369(10) . ?
O9C C25C 1.414(11) . ?
O9D C24D 1.409(10) . ?
O9D C25D 1.418(10) . ?
O9E C24E 1.39(2) . ?
O9E C25E 1.38(2) . ?
O10C C26C 1.421(10) . ?
O10C C27C 1.420(11) . ?
O10D C26D 1.433(9) . ?
O10D C27D 1.417(9) . ?
O10E C26E 1.422(10) . ?
O10E C27E 1.427(11) . ?
O11C C18C 1.364(8) . ?
O11C C28C 1.373(9) . ?
O11D C18D 1.366(8) . ?
O11D C28D 1.425(8) . ?
O11E C18D 1.363(11) . ?
O11E C28E 1.421(8) . ?
N1C H1C 0.8600 . ?
N1C C1C 1.347(8) . ?
N1C C15C 1.420(7) . ?
N1D H1D 0.8600 . ?
N1D C1D 1.358(9) . ?
N1D C15D 1.403(9) . ?
N2C H2C 0.8600 . ?
N2C C1C 1.385(8) . ?
N2C C2C 1.395(7) . ?
N2D H2D 0.8600 . ?
N2D C1D 1.355(9) . ?
N2D C2D 1.393(9) . ?
N3C H3C 0.8600 . ?
N3C C8C 1.374(8) . ?
N3C C16C 1.431(8) . ?
N3D H3D 0.8600 . ?
N3D C8D 1.353(9) . ?
N3D C16D 1.440(8) . ?
N4C H4C 0.8600 . ?
N4C C8C 1.383(8) . ?
N4C C9C 1.365(9) . ?
N4D H4D 0.8600 . ?
N4D C8D 1.375(7) . ?
N4D C9D 1.417(9) . ?
N5C C5C 1.448(8) . ?
N5D C5D 1.427(11) . ?
N6C C12C 1.473(10) . ?
N6D C12D 1.477(14) . ?
C2C C3C 1.385(9) . ?
C2C C7C 1.421(7) . ?
C2D C3D 1.440(11) . ?
C2D C7D 1.394(11) . ?
C3C H3CA 0.9300 . ?
C3C C4C 1.379(9) . ?
C3D H3DA 0.9300 . ?
C3D C4D 1.369(11) . ?
C4C H4CA 0.9300 . ?
C4C C5C 1.399(8) . ?
C4D H4DA 0.9300 . ?
C4D C5D 1.334(14) . ?
C5C C6C 1.390(9) . ?
C5D C6D 1.427(14) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.361(9) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.391(11) . ?
C7C H7C 0.9300 . ?
C7D H7D 0.9300 . ?
C9C C10C 1.427(9) . ?
C9C C14C 1.375(10) . ?
C9D C10D 1.422(12) . ?
C9D C14D 1.382(10) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.378(10) . ?
C10D H10D 0.9300 . ?
C10D C11D 1.381(12) . ?
C11C H11C 0.9300 . ?
C11C C12C 1.378(12) . ?
C11D H11D 0.9300 . ?
C11D C12D 1.401(14) . ?
C12C C13C 1.404(12) . ?
C12D C13D 1.385(18) . ?
C13C H13C 0.9300 . ?
C13C C14C 1.382(10) . ?
C13D H13D 0.9300 . ?
C13D C14D 1.400(15) . ?
C14C H14C 0.9300 . ?
C14D H14D 0.9300 . ?
C15C C16C 1.382(9) . ?
C15C C20C 1.401(9) . ?
C15D C16D 1.389(9) . ?
C15D C20D 1.408(9) . ?
C16C C17C 1.388(8) . ?
C16D C17D 1.403(10) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.382(10) . ?
C17D H17D 0.9300 . ?
C17D C18D 1.368(9) . ?
C18C C19C 1.392(9) . ?
C18D C19D 1.397(10) . ?
C19C C20C 1.381(8) . ?
C19D C20D 1.377(11) . ?
C20C H20C 0.9300 . ?
C20D H20D 0.9300 . ?
C21C H21A 0.9700 . ?
C21C H21B 0.9700 . ?
C21C C22C 1.539(9) . ?
C21D H21C 0.9700 . ?
C21D H21D 0.9700 . ?
C21D C22D 1.541(16) . ?
C21E H21E 0.9700 . ?
C21E H21F 0.9700 . ?
C21E C22E 1.48(2) . ?
C22C H22A 0.9700 . ?
C22C H22B 0.9700 . ?
C22D H22C 0.9700 . ?
C22D H22D 0.9700 . ?
C22E H22E 0.9700 . ?
C22E H22F 0.9700 . ?
C23C H23A 0.9700 . ?
C23C H23B 0.9700 . ?
C23C C24C 1.543(12) . ?
C23D H23C 0.9700 . ?
C23D H23D 0.9700 . ?
C23D C24D 1.514(10) . ?
C23E H23E 0.9700 . ?
C23E H23F 0.9700 . ?
C23E C24E 1.49(2) . ?
C24C H24A 0.9700 . ?
C24C H24B 0.9700 . ?
C24D H24C 0.9700 . ?
C24D H24D 0.9700 . ?
C24E H24E 0.9700 . ?
C24E H24F 0.9700 . ?
C25C H25A 0.9700 . ?
C25C H25B 0.9700 . ?
C25C C26C 1.480(13) . ?
C25D H25C 0.9700 . ?
C25D H25D 0.9700 . ?
C25D C26D 1.523(11) . ?
C25E H25E 0.9700 . ?
C25E H25F 0.9700 . ?
C25E C26E 1.516(11) . ?
C26C H26A 0.9700 . ?
C26C H26B 0.9700 . ?
C26D H26C 0.9700 . ?
C26D H26D 0.9700 . ?
C26E H26E 0.9700 . ?
C26E H26F 0.9700 . ?
C27C H27A 0.9700 . ?
C27C H27B 0.9700 . ?
C27C C28C 1.474(12) . ?
C27D H27C 0.9700 . ?
C27D H27D 0.9700 . ?
C27D C28D 1.511(11) . ?
C27E H27E 0.9700 . ?
C27E H27F 0.9700 . ?
C27E C28E 1.516(11) . ?
C28C H28A 0.9700 . ?
C28C H28B 0.9700 . ?
C28D H28C 0.9700 . ?
C28D H28D 0.9700 . ?
C28E H28E 0.9700 . ?
C28E H28F 0.9700 . ?
K1 O7A 2.945(4) . ?
K1 O7B 2.763(5) . ?
K1 O8A 2.904(5) . ?
K1 O8B 2.828(6) . ?
K1 O9A 2.846(4) . ?
K1 O9B 2.828(6) . ?
K1 O10A 2.813(5) . ?
K1 O10B 2.840(6) . ?
K1 O11A 2.946(5) . ?
K1 O11B 2.912(5) . ?
K1 C19B 3.511(6) . ?
O1A C1A 1.209(7) . ?
O1B C1B 1.214(8) . ?
O2A C8A 1.207(9) . ?
O2B C8B 1.267(9) . ?
O3A N5A 1.206(8) . ?
O3B N5B 1.236(12) . ?
O4A N5A 1.236(8) . ?
O4B N5B 1.209(12) . ?
O5A N6A 1.223(11) . ?
O5B N6B 1.244(11) . ?
O6A N6A 1.252(11) . ?
O6B N6B 1.245(10) . ?
O7A C19A 1.373(7) . ?
O7A C21A 1.434(8) . ?
O7B C19B 1.372(8) . ?
O7B C21B 1.388(9) . ?
O8A C22A 1.415(8) . ?
O8A C23A 1.448(7) . ?
O8B C22B 1.383(11) . ?
O8B C23B 1.446(10) . ?
O9A C24A 1.411(9) . ?
O9A C25A 1.411(9) . ?
O9B C24B 1.462(13) . ?
O9B C25B 1.374(13) . ?
O10A C26A 1.432(8) . ?
O10A C27A 1.445(9) . ?
O10B C26B 1.442(10) . ?
O10B C27B 1.434(9) . ?
O11A C18A 1.383(7) . ?
O11A C28A 1.418(8) . ?
O11B C18B 1.368(8) . ?
O11B C28B 1.423(9) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.371(8) . ?
N1A C15A 1.412(7) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.381(8) . ?
N1B C15B 1.394(8) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.393(7) . ?
N2A C2A 1.395(8) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.371(9) . ?
N2B C2B 1.379(8) . ?
N3A H3A 0.8600 . ?
N3A C8A 1.361(8) . ?
N3A C16A 1.428(7) . ?
N3B H3B 0.8600 . ?
N3B C8B 1.332(9) . ?
N3B C16B 1.429(7) . ?
N4A H4A 0.8600 . ?
N4A C8A 1.382(8) . ?
N4A C9A 1.387(8) . ?
N4B H4B 0.8600 . ?
N4B C8B 1.375(8) . ?
N4B C9B 1.407(9) . ?
N5A C5A 1.447(8) . ?
N5B C5B 1.465(10) . ?
N6A C12A 1.453(9) . ?
N6B C12B 1.473(8) . ?
C2A C3A 1.397(8) . ?
C2A C7A 1.408(8) . ?
C2B C3B 1.411(9) . ?
C2B C7B 1.395(10) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.383(8) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.404(10) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.369(8) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.353(12) . ?
C5A C6A 1.383(9) . ?
C5B C6B 1.391(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.380(9) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.380(10) . ?
C7A H7A 0.9300 . ?
C7B H7B 0.9300 . ?
C9A C10A 1.401(10) . ?
C9A C14A 1.417(9) . ?
C9B C10B 1.356(15) . ?
C9B C14B 1.408(12) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.397(10) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.408(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.390(12) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.427(18) . ?
C12A C13A 1.340(12) . ?
C12B C13B 1.334(19) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.382(10) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.374(13) . ?
C14A H14A 0.9300 . ?
C14B H14B 0.9300 . ?
C15A C16A 1.404(8) . ?
C15A C20A 1.395(8) . ?
C15B C16B 1.396(8) . ?
C15B C20B 1.405(9) . ?
C16A C17A 1.379(8) . ?
C16B C17B 1.397(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.396(9) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.374(9) . ?
C18A C19A 1.363(9) . ?
C18B C19B 1.375(10) . ?
C19A C20A 1.395(8) . ?
C19B C20B 1.370(10) . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C21A H21G 0.9700 . ?
C21A H21H 0.9700 . ?
C21A C22A 1.492(8) . ?
C21B H21I 0.9700 . ?
C21B H21J 0.9700 . ?
C21B C22B 1.495(12) . ?
C22A H22G 0.9700 . ?
C22A H22H 0.9700 . ?
C22B H22I 0.9700 . ?
C22B H22J 0.9700 . ?
C23A H23G 0.9700 . ?
C23A H23H 0.9700 . ?
C23A C24A 1.480(10) . ?
C23B H23I 0.9700 . ?
C23B H23J 0.9700 . ?
C23B C24B 1.419(16) . ?
C24A H24G 0.9700 . ?
C24A H24H 0.9700 . ?
C24B H24I 0.9700 . ?
C24B H24J 0.9700 . ?
C25A H25G 0.9700 . ?
C25A H25H 0.9700 . ?
C25A C26A 1.496(10) . ?
C25B H25I 0.9700 . ?
C25B H25J 0.9700 . ?
C25B C26B 1.477(17) . ?
C26A H26G 0.9700 . ?
C26A H26H 0.9700 . ?
C26B H26I 0.9700 . ?
C26B H26J 0.9700 . ?
C27A H27G 0.9700 . ?
C27A H27H 0.9700 . ?
C27A C28A 1.517(9) . ?
C27B H27I 0.9700 . ?
C27B H27J 0.9700 . ?
C27B C28B 1.509(10) . ?
C28A H28G 0.9700 . ?
C28A H28H 0.9700 . ?
C28B H28I 0.9700 . ?
C28B H28J 0.9700 . ?
O21 C38 1.20(2) . ?
N10 C38 1.345(12) . ?
N10 C39 1.390(12) . ?
N10 C40 1.401(12) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O19 C32 1.23(3) . ?
N8 C32 1.34(3) . ?
N8 C33 1.30(3) . ?
N8 C34 1.29(3) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O18 C29 1.16(2) . ?
N7 C29 1.378(16) . ?
N7 C30 1.362(17) . ?
N7 C31 1.402(19) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O24 H24 0.8200 . ?
O24 C43 1.47(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O22 C41 1.418(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O23 C42 1.436(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O20 C35 1.199(12) . ?
N9 C35 1.353(12) . ?
N9 C36 1.398(12) . ?
N9 C37 1.397(12) . ?
O12 H12A 0.8493 . ?
O12 H12B 0.8530 . ?
O16 H16A 0.8508 . ?
O16 H16B 0.8523 . ?
O14 H14E 0.8492 . ?
O14 H14F 0.8484 . ?
O13 H13E 0.8502 . ?
O13 H13F 0.8501 . ?

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
O7C K2 O9E 165.6(7) . . ?
O7D K2 O7C 68.35(19) . . ?
O7D K2 O8C 70.07(18) . . ?
O7D K2 O10C 160.33(18) . . ?
O7D K2 O11C 105.02(18) . . ?
O7E K2 O7C 79.7(5) . . ?
O7E K2 O8E 57.6(5) . . ?
O7E K2 O9E 102.7(10) . . ?
O7E K2 O10C 163.6(4) . . ?
O7E K2 O11C 113.5(4) . . ?
O8C K2 O7C 56.49(13) . . ?
O8C K2 O7E 76.6(5) . . ?
O8C K2 O8E 66.6(7) . . ?
O8C K2 O9E 109.9(7) . . ?
O8C K2 O10C 116.53(16) . . ?
O8C K2 O11C 101.44(17) . . ?
O8D K2 O7C 119.3(4) . . ?
O8D K2 O7D 61.0(3) . . ?
O8D K2 O8C 75.9(4) . . ?
O8D K2 O9C 97.9(3) . . ?
O8D K2 O9D 65.3(5) . . ?
O8D K2 O10C 137.4(3) . . ?
O8D K2 O11C 165.9(3) . . ?
O8D K2 O11D 86.8(5) . . ?
O8E K2 O7C 114.8(6) . . ?
O8E K2 O9E 57.5(9) . . ?
O9C K2 O7C 90.50(15) . . ?
O9C K2 O7D 130.57(19) . . ?
O9C K2 O7E 134.2(4) . . ?
O9C K2 O8C 61.22(15) . . ?
O9C K2 O8E 88.1(5) . . ?
O9C K2 O9E 77.6(9) . . ?
O9C K2 O10C 61.88(17) . . ?
O9C K2 O11C 92.67(16) . . ?
O9C K2 O11D 173.6(4) . . ?
O9D K2 O7C 167.1(3) . . ?
O9D K2 O7D 121.7(4) . . ?
O9D K2 O8C 116.9(3) . . ?
O9D K2 O9C 76.7(3) . . ?
O9D K2 O10C 73.3(4) . . ?
O9D K2 O11C 126.6(4) . . ?
O9D K2 O11D 101.6(4) . . ?
O10C K2 O7C 99.06(15) . . ?
O10C K2 O8E 135.1(4) . . ?
O10C K2 O9E 82.6(8) . . ?
O10C K2 O11C 56.24(13) . . ?
O11C K2 O7C 51.01(14) . . ?
O11C K2 O8E 165.7(6) . . ?
O11C K2 O9E 136.5(8) . . ?
O11D K2 O7C 90.9(2) . . ?
O11D K2 O7D 55.7(3) . . ?
O11D K2 O8C 124.5(3) . . ?
O11D K2 O10C 111.7(4) . . ?
O11D K2 O11C 83.4(4) . . ?
C19C O7C K2 100.0(4) . . ?
C19C O7C C21C 117.6(5) . . ?
C21C O7C K2 113.3(4) . . ?
C19D O7D K2 122.9(5) . . ?
C19D O7D C21D 116.8(7) . . ?
C21D O7D K2 110.6(5) . . ?
C19D O7E K2 118.8(11) . . ?
C21E O7E K2 123.7(13) . . ?
C21E O7E C19D 117.4(16) . . ?
C22C O8C K2 122.0(4) . . ?
C23C O8C K2 107.0(4) . . ?
C23C O8C C22C 114.3(6) . . ?
C22D O8D K2 116.8(9) . . ?
C22D O8D C23D 114.0(12) . . ?
C23D O8D K2 113.8(11) . . ?
C22E O8E K2 113.6(16) . . ?
C22E O8E C23E 113.1(19) . . ?
C23E O8E K2 125(2) . . ?
C24C O9C K2 118.5(4) . . ?
C24C O9C C25C 112.5(6) . . ?
C25C O9C K2 116.6(5) . . ?
C24D O9D K2 109.7(11) . . ?
C24D O9D C25D 111.8(16) . . ?
C25D O9D K2 121.5(10) . . ?
C24E O9E K2 104(2) . . ?
C25E O9E K2 127(2) . . ?
C25E O9E C24E 128(3) . . ?
C26C O10C K2 107.5(5) . . ?
C27C O10C K2 119.3(4) . . ?
C27C O10C C26C 114.6(7) . . ?
C26D O10D K2 106.2(8) . . ?
C27D O10D K2 115.4(7) . . ?
C27D O10D C26D 112.2(10) . . ?
C26E O10E K2 100.5(12) . . ?
C26E O10E C27E 117(2) . . ?
C27E O10E K2 88.9(18) . . ?
C18C O11C K2 100.8(4) . . ?
C18C O11C C28C 121.4(6) . . ?
C28C O11C K2 114.3(5) . . ?
C18D O11D K2 125.4(9) . . ?
C18D O11D C28D 114.6(13) . . ?
C28D O11D K2 119.3(10) . . ?
C18D O11E K2 111(2) . . ?
C18D O11E C28E 122(3) . . ?
C28E O11E K2 114(3) . . ?
C1C N1C H1C 116.9 . . ?
C1C N1C C15C 126.1(5) . . ?
C15C N1C H1C 116.9 . . ?
C1D N1D H1D 116.4 . . ?
C1D N1D C15D 127.3(5) . . ?
C15D N1D H1D 116.4 . . ?
C1C N2C H2C 116.7 . . ?
C1C N2C C2C 126.6(5) . . ?
C2C N2C H2C 116.7 . . ?
C1D N2D H2D 116.0 . . ?
C1D N2D C2D 128.0(6) . . ?
C2D N2D H2D 116.0 . . ?
C8C N3C H3C 116.6 . . ?
C8C N3C C16C 126.9(5) . . ?
C16C N3C H3C 116.6 . . ?
C8D N3D H3D 119.6 . . ?
C8D N3D C16D 120.8(5) . . ?
C16D N3D H3D 119.6 . . ?
C8C N4C H4C 115.9 . . ?
C9C N4C H4C 115.9 . . ?
C9C N4C C8C 128.3(5) . . ?
C8D N4D H4D 116.1 . . ?
C8D N4D C9D 127.9(6) . . ?
C9D N4D H4D 116.1 . . ?
O3C N5C O4C 123.4(5) . . ?
O3C N5C C5C 119.4(5) . . ?
O4C N5C C5C 117.2(5) . . ?
O3D N5D C5D 116.1(10) . . ?
O4D N5D O3D 123.3(9) . . ?
O4D N5D C5D 120.6(10) . . ?
O5C N6C C12C 117.2(9) . . ?
O6C N6C O5C 124.7(8) . . ?
O6C N6C C12C 118.1(9) . . ?
O5D N6D C12D 119.3(11) . . ?
O6D N6D O5D 124.4(13) . . ?
O6D N6D C12D 116.2(16) . . ?
O1C C1C N1C 123.1(5) . . ?
O1C C1C N2C 123.9(6) . . ?
N1C C1C N2C 113.0(5) . . ?
O1D C1D N1D 123.4(7) . . ?
O1D C1D N2D 123.2(6) . . ?
N2D C1D N1D 113.4(5) . . ?
N2C C2C C7C 116.7(5) . . ?
C3C C2C N2C 123.6(5) . . ?
C3C C2C C7C 119.7(5) . . ?
N2D C2D C3D 123.3(7) . . ?
N2D C2D C7D 118.3(7) . . ?
C7D C2D C3D 118.4(7) . . ?
C2C C3C H3CA 119.8 . . ?
C4C C3C C2C 120.5(5) . . ?
C4C C3C H3CA 119.8 . . ?
C2D C3D H3DA 121.1 . . ?
C4D C3D C2D 117.7(8) . . ?
C4D C3D H3DA 121.1 . . ?
C3C C4C H4CA 120.5 . . ?
C3C C4C C5C 119.1(6) . . ?
C5C C4C H4CA 120.5 . . ?
C3D C4D H4DA 118.2 . . ?
C5D C4D C3D 123.6(8) . . ?
C5D C4D H4DA 118.2 . . ?
C4C C5C N5C 117.3(5) . . ?
C6C C5C N5C 121.7(5) . . ?
C6C C5C C4C 121.0(6) . . ?
C4D C5D N5D 122.9(9) . . ?
C4D C5D C6D 121.1(8) . . ?
C6D C5D N5D 115.9(9) . . ?
C5C C6C H6C 120.1 . . ?
C7C C6C C5C 119.8(5) . . ?
C7C C6C H6C 120.1 . . ?
C5D C6D H6D 121.7 . . ?
C7D C6D C5D 116.6(9) . . ?
C7D C6D H6D 121.7 . . ?
C2C C7C H7C 120.1 . . ?
C6C C7C C2C 119.9(6) . . ?
C6C C7C H7C 120.1 . . ?
C2D C7D H7D 118.7 . . ?
C6D C7D C2D 122.6(8) . . ?
C6D C7D H7D 118.7 . . ?
O2C C8C N3C 123.9(6) . . ?
O2C C8C N4C 125.2(6) . . ?
N3C C8C N4C 110.8(5) . . ?
O2D C8D N3D 123.1(5) . . ?
O2D C8D N4D 122.3(6) . . ?
N3D C8D N4D 114.6(6) . . ?
N4C C9C C10C 123.8(6) . . ?
N4C C9C C14C 116.7(6) . . ?
C14C C9C C10C 119.5(6) . . ?
N4D C9D C10D 122.0(6) . . ?
C14D C9D N4D 116.0(8) . . ?
C14D C9D C10D 121.9(8) . . ?
C9C C10C H10C 120.9 . . ?
C11C C10C C9C 118.1(7) . . ?
C11C C10C H10C 120.9 . . ?
C9D C10D H10D 120.8 . . ?
C11D C10D C9D 118.5(7) . . ?
C11D C10D H10D 120.8 . . ?
C10C C11C H11C 119.5 . . ?
C12C C11C C10C 121.1(7) . . ?
C12C C11C H11C 119.5 . . ?
C10D C11D H11D 120.7 . . ?
C10D C11D C12D 118.7(10) . . ?
C12D C11D H11D 120.7 . . ?
C11C C12C N6C 120.4(7) . . ?
C11C C12C C13C 121.6(7) . . ?
C13C C12C N6C 118.0(8) . . ?
C11D C12D N6D 117.2(12) . . ?
C13D C12D N6D 119.4(10) . . ?
C13D C12D C11D 123.4(9) . . ?
C12C C13C H13C 121.5 . . ?
C14C C13C C12C 116.9(8) . . ?
C14C C13C H13C 121.5 . . ?
C12D C13D H13D 121.0 . . ?
C12D C13D C14D 117.9(8) . . ?
C14D C13D H13D 121.0 . . ?
C9C C14C C13C 122.7(7) . . ?
C9C C14C H14C 118.7 . . ?
C13C C14C H14C 118.7 . . ?
C9D C14D C13D 119.6(11) . . ?
C9D C14D H14D 120.2 . . ?
C13D C14D H14D 120.2 . . ?
C16C C15C N1C 120.3(5) . . ?
C16C C15C C20C 119.4(5) . . ?
C20C C15C N1C 120.3(5) . . ?
N1D C15D C20D 122.5(6) . . ?
C16D C15D N1D 119.3(6) . . ?
C16D C15D C20D 118.2(6) . . ?
C15C C16C N3C 117.0(5) . . ?
C15C C16C C17C 120.0(5) . . ?
C17C C16C N3C 122.9(5) . . ?
C15D C16D N3D 120.7(6) . . ?
C15D C16D C17D 120.4(6) . . ?
C17D C16D N3D 118.9(6) . . ?
C16C C17C H17C 119.8 . . ?
C18C C17C C16C 120.4(6) . . ?
C18C C17C H17C 119.8 . . ?
C16D C17D H17D 119.6 . . ?
C18D C17D C16D 120.8(6) . . ?
C18D C17D H17D 119.6 . . ?
O11C C18C K2 56.3(4) . . ?
O11C C18C C17C 125.8(6) . . ?
O11C C18C C19C 114.2(6) . . ?
C17C C18C K2 133.9(5) . . ?
C17C C18C C19C 119.9(6) . . ?
C19C C18C K2 79.1(4) . . ?
O11D C18D C17D 126.6(10) . . ?
O11D C18D C19D 114.0(10) . . ?
O11E C18D C17D 120(2) . . ?
O11E C18D C19D 119(2) . . ?
C17D C18D C19D 119.2(6) . . ?
O7C C19C K2 57.1(3) . . ?
O7C C19C C18C 114.7(5) . . ?
O7C C19C C20C 125.6(6) . . ?
C18C C19C K2 77.6(4) . . ?
C20C C19C K2 134.7(5) . . ?
C20C C19C C18C 119.7(6) . . ?
O7D C19D C18D 118.9(7) . . ?
C18D C19D O7E 110.4(11) . . ?
C20D C19D O7D 119.5(7) . . ?
C20D C19D O7E 127.7(11) . . ?
C20D C19D C18D 120.6(6) . . ?
C15C C20C H20C 119.8 . . ?
C19C C20C C15C 120.5(5) . . ?
C19C C20C H20C 119.8 . . ?
C15D C20D H20D 119.6 . . ?
C19D C20D C15D 120.7(6) . . ?
C19D C20D H20D 119.6 . . ?
O7C C21C H21A 110.8 . . ?
O7C C21C H21B 110.8 . . ?
O7C C21C C22C 104.8(5) . . ?
H21A C21C H21B 108.9 . . ?
C22C C21C H21A 110.8 . . ?
C22C C21C H21B 110.8 . . ?
O7D C21D H21C 110.7 . . ?
O7D C21D H21D 110.7 . . ?
O7D C21D C22D 105.1(10) . . ?
H21C C21D H21D 108.8 . . ?
C22D C21D H21C 110.7 . . ?
C22D C21D H21D 110.7 . . ?
O7E C21E H21E 110.3 . . ?
O7E C21E H21F 110.3 . . ?
O7E C21E C22E 107(2) . . ?
H21E C21E H21F 108.6 . . ?
C22E C21E H21E 110.3 . . ?
C22E C21E H21F 110.3 . . ?
O8C C22C C21C 107.7(6) . . ?
O8C C22C H22A 110.2 . . ?
O8C C22C H22B 110.2 . . ?
C21C C22C H22A 110.2 . . ?
C21C C22C H22B 110.2 . . ?
H22A C22C H22B 108.5 . . ?
O8D C22D C21D 106.9(11) . . ?
O8D C22D H22C 110.3 . . ?
O8D C22D H22D 110.3 . . ?
C21D C22D H22C 110.3 . . ?
C21D C22D H22D 110.3 . . ?
H22C C22D H22D 108.6 . . ?
O8E C22E C21E 117(2) . . ?
O8E C22E H22E 108.0 . . ?
O8E C22E H22F 108.0 . . ?
C21E C22E H22E 108.0 . . ?
C21E C22E H22F 108.0 . . ?
H22E C22E H22F 107.3 . . ?
K2 C23C H23A 159.7 . . ?
K2 C23C H23B 82.5 . . ?
O8C C23C K2 50.3(4) . . ?
O8C C23C H23A 109.4 . . ?
O8C C23C H23B 109.4 . . ?
O8C C23C C24C 111.0(6) . . ?
H23A C23C H23B 108.0 . . ?
C24C C23C K2 82.0(4) . . ?
C24C C23C H23A 109.4 . . ?
C24C C23C H23B 109.4 . . ?
O8D C23D H23C 108.7 . . ?
O8D C23D H23D 108.7 . . ?
O8D C23D C24D 114.2(12) . . ?
H23C C23D H23D 107.6 . . ?
C24D C23D H23C 108.7 . . ?
C24D C23D H23D 108.7 . . ?
O8E C23E H23E 111.8 . . ?
O8E C23E H23F 111.8 . . ?
O8E C23E C24E 100(3) . . ?
H23E C23E H23F 109.5 . . ?
C24E C23E H23E 111.8 . . ?
C24E C23E H23F 111.8 . . ?
O9C C24C C23C 109.0(7) . . ?
O9C C24C H24A 109.9 . . ?
O9C C24C H24B 109.9 . . ?
C23C C24C H24A 109.9 . . ?
C23C C24C H24B 109.9 . . ?
H24A C24C H24B 108.3 . . ?
K2 C24D H24C 153.8 . . ?
K2 C24D H24D 92.9 . . ?
O9D C24D K2 48.0(8) . . ?
O9D C24D C23D 116.0(14) . . ?
O9D C24D H24C 108.3 . . ?
O9D C24D H24D 108.3 . . ?
C23D C24D K2 79.7(8) . . ?
C23D C24D H24C 108.3 . . ?
C23D C24D H24D 108.3 . . ?
H24C C24D H24D 107.4 . . ?
O9E C24E C23E 135(4) . . ?
O9E C24E H24E 103.5 . . ?
O9E C24E H24F 103.5 . . ?
C23E C24E H24E 103.5 . . ?
C23E C24E H24F 103.5 . . ?
H24E C24E H24F 105.3 . . ?
O9C C25C H25A 109.4 . . ?
O9C C25C H25B 109.4 . . ?
O9C C25C C26C 111.2(7) . . ?
H25A C25C H25B 108.0 . . ?
C26C C25C H25A 109.4 . . ?
C26C C25C H25B 109.4 . . ?
O9D C25D H25C 110.0 . . ?
O9D C25D H25D 110.0 . . ?
O9D C25D C26D 108.3(14) . . ?
H25C C25D H25D 108.4 . . ?
C26D C25D H25C 110.0 . . ?
C26D C25D H25D 110.0 . . ?
O9E C25E H25E 110.9 . . ?
O9E C25E H25F 110.9 . . ?
O9E C25E C26E 104(2) . . ?
H25E C25E H25F 108.9 . . ?
C26E C25E H25E 110.9 . . ?
C26E C25E H25F 110.9 . . ?
O10C C26C C25C 114.6(6) . . ?
O10C C26C H26A 108.6 . . ?
O10C C26C H26B 108.6 . . ?
C25C C26C H26A 108.6 . . ?
C25C C26C H26B 108.6 . . ?
H26A C26C H26B 107.6 . . ?
O10D C26D C25D 115.6(12) . . ?
O10D C26D H26C 108.4 . . ?
O10D C26D H26D 108.4 . . ?
C25D C26D H26C 108.4 . . ?
C25D C26D H26D 108.4 . . ?
H26C C26D H26D 107.4 . . ?
O10E C26E C25E 117(2) . . ?
O10E C26E H26E 108.1 . . ?
O10E C26E H26F 108.1 . . ?
C25E C26E H26E 108.1 . . ?
C25E C26E H26F 108.1 . . ?
H26E C26E H26F 107.3 . . ?
O10C C27C H27A 109.7 . . ?
O10C C27C H27B 109.7 . . ?
O10C C27C C28C 109.8(7) . . ?
H27A C27C H27B 108.2 . . ?
C28C C27C H27A 109.7 . . ?
C28C C27C H27B 109.7 . . ?
O10D C27D H27C 111.2 . . ?
O10D C27D H27D 111.2 . . ?
O10D C27D C28D 102.9(14) . . ?
H27C C27D H27D 109.1 . . ?
C28D C27D H27C 111.2 . . ?
C28D C27D H27D 111.2 . . ?
K2 C27E H27E 53.4 . . ?
K2 C27E H27F 152.9 . . ?
O10E C27E K2 66.4(15) . . ?
O10E C27E H27E 110.3 . . ?
O10E C27E H27F 110.3 . . ?
O10E C27E C28E 107(3) . . ?
H27E C27E H27F 108.6 . . ?
C28E C27E K2 96(3) . . ?
C28E C27E H27E 110.3 . . ?
C28E C27E H27F 110.3 . . ?
O11C C28C C27C 107.1(8) . . ?
O11C C28C H28A 110.3 . . ?
O11C C28C H28B 110.3 . . ?
C27C C28C H28A 110.3 . . ?
C27C C28C H28B 110.3 . . ?
H28A C28C H28B 108.5 . . ?
O11D C28D C27D 113.2(13) . . ?
O11D C28D H28C 108.9 . . ?
O11D C28D H28D 108.9 . . ?
C27D C28D H28C 108.9 . . ?
C27D C28D H28D 108.9 . . ?
H28C C28D H28D 107.7 . . ?
O11E C28E C27E 105(3) . . ?
O11E C28E H28E 110.8 . . ?
O11E C28E H28F 110.8 . . ?
C27E C28E H28E 110.8 . . ?
C27E C28E H28F 110.8 . . ?
H28E C28E H28F 108.9 . . ?
O7A K1 O11A 54.30(12) . . ?
O7A K1 C19B 67.14(14) . . ?
O7B K1 O7A 81.35(16) . . ?
O7B K1 O8A 76.80(16) . . ?
O7B K1 O8B 56.95(16) . . ?
O7B K1 O9A 125.64(16) . . ?
O7B K1 O9B 95.62(19) . . ?
O7B K1 O10A 171.14(15) . . ?
O7B K1 O10B 105.07(17) . . ?
O7B K1 O11A 109.54(13) . . ?
O7B K1 O11B 52.84(15) . . ?
O7B K1 C19B 21.27(15) . . ?
O8A K1 O7A 55.63(12) . . ?
O8A K1 O11A 107.08(13) . . ?
O8A K1 O11B 122.87(13) . . ?
O8A K1 C19B 82.26(15) . . ?
O8B K1 O7A 116.53(18) . . ?
O8B K1 O8A 68.76(17) . . ?
O8B K1 O9A 75.90(15) . . ?
O8B K1 O9B 61.4(2) . . ?
O8B K1 O10B 115.66(19) . . ?
O8B K1 O11A 166.19(16) . . ?
O8B K1 O11B 98.52(15) . . ?
O8B K1 C19B 78.18(17) . . ?
O9A K1 O7A 99.16(13) . . ?
O9A K1 O8A 60.93(13) . . ?
O9A K1 O11A 114.25(13) . . ?
O9A K1 O11B 171.93(15) . . ?
O9A K1 C19B 140.63(16) . . ?
O9B K1 O7A 176.97(16) . . ?
O9B K1 O8A 123.83(18) . . ?
O9B K1 O9A 82.62(16) . . ?
O9B K1 O10B 60.26(19) . . ?
O9B K1 O11A 127.20(18) . . ?
O9B K1 O11B 89.59(16) . . ?
O9B K1 C19B 109.94(17) . . ?
O10A K1 O7A 93.43(13) . . ?
O10A K1 O8A 106.21(14) . . ?
O10A K1 O8B 131.88(15) . . ?
O10A K1 O9A 62.10(14) . . ?
O10A K1 O9B 89.57(17) . . ?
O10A K1 O10B 71.34(15) . . ?
O10A K1 O11A 61.67(12) . . ?
O10A K1 O11B 120.22(15) . . ?
O10A K1 C19B 149.93(15) . . ?
O10B K1 O7A 120.39(15) . . ?
O10B K1 O8A 175.56(16) . . ?
O10B K1 O9A 119.75(15) . . ?
O10B K1 O11A 68.53(15) . . ?
O10B K1 O11B 57.11(14) . . ?
O10B K1 C19B 98.07(16) . . ?
O11A K1 C19B 88.27(14) . . ?
O11B K1 O7A 88.53(13) . . ?
O11B K1 O11A 72.29(13) . . ?
O11B K1 C19B 41.04(15) . . ?
C19A O7A K1 113.0(3) . . ?
C19A O7A C21A 117.9(4) . . ?
C21A O7A K1 118.1(3) . . ?
C19B O7B K1 111.8(4) . . ?
C19B O7B C21B 120.5(6) . . ?
C21B O7B K1 117.9(4) . . ?
C22A O8A K1 120.5(3) . . ?
C22A O8A C23A 113.6(5) . . ?
C23A O8A K1 107.9(4) . . ?
C22B O8B K1 120.3(4) . . ?
C22B O8B C23B 115.0(6) . . ?
C23B O8B K1 109.7(5) . . ?
C24A O9A K1 115.8(3) . . ?
C25A O9A K1 110.9(4) . . ?
C25A O9A C24A 114.0(5) . . ?
C24B O9B K1 113.6(5) . . ?
C25B O9B K1 119.2(5) . . ?
C25B O9B C24B 112.4(8) . . ?
C26A O10A K1 110.7(4) . . ?
C26A O10A C27A 112.1(5) . . ?
C27A O10A K1 114.4(4) . . ?
C26B O10B K1 107.6(6) . . ?
C27B O10B K1 121.4(4) . . ?
C27B O10B C26B 111.6(6) . . ?
C18A O11A K1 112.1(3) . . ?
C18A O11A C28A 114.3(4) . . ?
C28A O11A K1 105.4(3) . . ?
C18B O11B K1 108.3(4) . . ?
C18B O11B C28B 119.1(5) . . ?
C28B O11B K1 113.8(3) . . ?
C1A N1A H1A 118.2 . . ?
C1A N1A C15A 123.7(5) . . ?
C15A N1A H1A 118.2 . . ?
C1B N1B H1B 116.0 . . ?
C1B N1B C15B 128.0(5) . . ?
C15B N1B H1B 116.0 . . ?
C1A N2A H2A 116.4 . . ?
C1A N2A C2A 127.1(5) . . ?
C2A N2A H2A 116.4 . . ?
C1B N2B H2B 115.5 . . ?
C1B N2B C2B 129.0(5) . . ?
C2B N2B H2B 115.5 . . ?
C8A N3A H3A 117.2 . . ?
C8A N3A C16A 125.5(5) . . ?
C16A N3A H3A 117.2 . . ?
C8B N3B H3B 119.9 . . ?
C8B N3B C16B 120.2(5) . . ?
C16B N3B H3B 119.9 . . ?
C8A N4A H4A 116.4 . . ?
C8A N4A C9A 127.1(5) . . ?
C9A N4A H4A 116.4 . . ?
C8B N4B H4B 116.1 . . ?
C8B N4B C9B 127.9(7) . . ?
C9B N4B H4B 116.1 . . ?
O3A N5A O4A 122.4(6) . . ?
O3A N5A C5A 119.4(5) . . ?
O4A N5A C5A 118.3(5) . . ?
O3B N5B C5B 117.8(9) . . ?
O4B N5B O3B 122.8(8) . . ?
O4B N5B C5B 119.3(8) . . ?
O5A N6A O6A 124.4(7) . . ?
O5A N6A C12A 120.2(8) . . ?
O6A N6A C12A 115.4(8) . . ?
O5B N6B O6B 126.5(10) . . ?
O5B N6B C12B 118.3(10) . . ?
O6B N6B C12B 115.2(11) . . ?
O1A C1A N1A 126.7(5) . . ?
O1A C1A N2A 122.9(5) . . ?
N1A C1A N2A 110.4(5) . . ?
O1B C1B N1B 124.3(6) . . ?
O1B C1B N2B 124.7(5) . . ?
N2B C1B N1B 111.0(5) . . ?
N2A C2A C3A 123.9(5) . . ?
N2A C2A C7A 117.3(5) . . ?
C3A C2A C7A 118.7(5) . . ?
N2B C2B C3B 123.3(6) . . ?
N2B C2B C7B 117.0(6) . . ?
C7B C2B C3B 119.6(6) . . ?
C2A C3A H3AA 119.9 . . ?
C4A C3A C2A 120.1(5) . . ?
C4A C3A H3AA 119.9 . . ?
C2B C3B H3BA 121.3 . . ?
C4B C3B C2B 117.4(7) . . ?
C4B C3B H3BA 121.3 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.1(5) . . ?
C5A C4A H4AA 120.0 . . ?
C3B C4B H4BA 119.3 . . ?
C5B C4B C3B 121.5(7) . . ?
C5B C4B H4BA 119.3 . . ?
C4A C5A N5A 119.4(5) . . ?
C4A C5A C6A 121.2(6) . . ?
C6A C5A N5A 119.4(5) . . ?
C4B C5B N5B 120.0(7) . . ?
C4B C5B C6B 122.0(6) . . ?
C6B C5B N5B 118.0(8) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.3(5) . . ?
C7A C6A H6A 120.3 . . ?
C5B C6B H6B 121.2 . . ?
C7B C6B C5B 117.6(7) . . ?
C7B C6B H6B 121.2 . . ?
C2A C7A H7A 119.8 . . ?
C6A C7A C2A 120.4(6) . . ?
C6A C7A H7A 119.8 . . ?
C2B C7B H7B 119.1 . . ?
C6B C7B C2B 121.8(7) . . ?
C6B C7B H7B 119.1 . . ?
O2A C8A N3A 124.2(6) . . ?
O2A C8A N4A 123.1(6) . . ?
N3A C8A N4A 112.7(5) . . ?
O2B C8B N3B 125.7(5) . . ?
O2B C8B N4B 122.2(6) . . ?
N3B C8B N4B 112.0(6) . . ?
N4A C9A C10A 125.5(6) . . ?
N4A C9A C14A 116.0(6) . . ?
C10A C9A C14A 118.5(6) . . ?
N4B C9B C14B 114.5(9) . . ?
C10B C9B N4B 123.1(8) . . ?
C10B C9B C14B 122.3(8) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.8(6) . . ?
C11A C10A H10A 120.1 . . ?
C9B C10B H10B 120.4 . . ?
C9B C10B C11B 119.1(10) . . ?
C11B C10B H10B 120.4 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.9(7) . . ?
C12A C11A H11A 120.6 . . ?
C10B C11B H11B 121.3 . . ?
C10B C11B C12B 117.4(12) . . ?
C12B C11B H11B 121.3 . . ?
C11A C12A N6A 116.2(7) . . ?
C13A C12A N6A 121.1(8) . . ?
C13A C12A C11A 122.5(7) . . ?
C11B C12B N6B 117.6(11) . . ?
C13B C12B N6B 120.4(11) . . ?
C13B C12B C11B 122.0(7) . . ?
C12A C13A H13A 120.1 . . ?
C12A C13A C14A 119.7(7) . . ?
C14A C13A H13A 120.1 . . ?
C12B C13B H13B 119.6 . . ?
C12B C13B C14B 120.8(11) . . ?
C14B C13B H13B 119.6 . . ?
C9A C14A H14A 119.8 . . ?
C13A C14A C9A 120.5(7) . . ?
C13A C14A H14A 119.8 . . ?
C9B C14B H14B 120.8 . . ?
C13B C14B C9B 118.3(11) . . ?
C13B C14B H14B 120.8 . . ?
C16A C15A N1A 119.1(5) . . ?
C20A C15A N1A 121.2(5) . . ?
C20A C15A C16A 119.5(5) . . ?
N1B C15B C16B 117.8(5) . . ?
N1B C15B C20B 124.9(5) . . ?
C16B C15B C20B 117.2(6) . . ?
C15A C16A N3A 118.0(5) . . ?
C17A C16A N3A 122.2(5) . . ?
C17A C16A C15A 119.7(5) . . ?
C15B C16B N3B 119.2(6) . . ?
C15B C16B C17B 120.8(5) . . ?
C17B C16B N3B 120.0(5) . . ?
C16A C17A H17A 119.9 . . ?
C16A C17A C18A 120.1(5) . . ?
C18A C17A H17A 119.9 . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B C16B 120.4(6) . . ?
C18B C17B H17B 119.8 . . ?
O11A C18A C17A 118.6(5) . . ?
C19A C18A O11A 120.9(5) . . ?
C19A C18A C17A 120.5(5) . . ?
O11B C18B C17B 125.3(6) . . ?
O11B C18B C19B 115.5(5) . . ?
C17B C18B C19B 119.1(6) . . ?
O7A C19A C20A 123.1(5) . . ?
C18A C19A O7A 116.5(5) . . ?
C18A C19A C20A 120.3(5) . . ?
O7B C19B K1 46.9(3) . . ?
O7B C19B C18B 114.2(6) . . ?
C18B C19B K1 81.9(4) . . ?
C20B C19B K1 140.4(4) . . ?
C20B C19B O7B 124.5(6) . . ?
C20B C19B C18B 121.2(6) . . ?
C15A C20A H20A 120.1 . . ?
C19A C20A C15A 119.8(5) . . ?
C19A C20A H20A 120.1 . . ?
C15B C20B H20B 119.5 . . ?
C19B C20B C15B 121.0(6) . . ?
C19B C20B H20B 119.5 . . ?
O7A C21A H21G 110.3 . . ?
O7A C21A H21H 110.3 . . ?
O7A C21A C22A 106.9(5) . . ?
H21G C21A H21H 108.6 . . ?
C22A C21A H21G 110.3 . . ?
C22A C21A H21H 110.3 . . ?
O7B C21B H21I 110.4 . . ?
O7B C21B H21J 110.4 . . ?
O7B C21B C22B 106.5(7) . . ?
H21I C21B H21J 108.6 . . ?
C22B C21B H21I 110.4 . . ?
C22B C21B H21J 110.4 . . ?
O8A C22A C21A 108.3(5) . . ?
O8A C22A H22G 110.0 . . ?
O8A C22A H22H 110.0 . . ?
C21A C22A H22G 110.0 . . ?
C21A C22A H22H 110.0 . . ?
H22G C22A H22H 108.4 . . ?
O8B C22B C21B 110.1(7) . . ?
O8B C22B H22I 109.6 . . ?
O8B C22B H22J 109.6 . . ?
C21B C22B H22I 109.6 . . ?
C21B C22B H22J 109.6 . . ?
H22I C22B H22J 108.2 . . ?
O8A C23A H23G 109.1 . . ?
O8A C23A H23H 109.1 . . ?
O8A C23A C24A 112.6(5) . . ?
H23G C23A H23H 107.8 . . ?
C24A C23A H23G 109.1 . . ?
C24A C23A H23H 109.1 . . ?
O8B C23B H23I 109.1 . . ?
O8B C23B H23J 109.1 . . ?
H23I C23B H23J 107.9 . . ?
C24B C23B O8B 112.4(7) . . ?
C24B C23B H23I 109.1 . . ?
C24B C23B H23J 109.1 . . ?
O9A C24A C23A 109.3(6) . . ?
O9A C24A H24G 109.8 . . ?
O9A C24A H24H 109.8 . . ?
C23A C24A H24G 109.8 . . ?
C23A C24A H24H 109.8 . . ?
H24G C24A H24H 108.3 . . ?
O9B C24B H24I 109.7 . . ?
O9B C24B H24J 109.7 . . ?
C23B C24B O9B 109.9(8) . . ?
C23B C24B H24I 109.7 . . ?
C23B C24B H24J 109.7 . . ?
H24I C24B H24J 108.2 . . ?
O9A C25A H25G 109.2 . . ?
O9A C25A H25H 109.2 . . ?
O9A C25A C26A 112.3(5) . . ?
H25G C25A H25H 107.9 . . ?
C26A C25A H25G 109.2 . . ?
C26A C25A H25H 109.2 . . ?
O9B C25B H25I 110.1 . . ?
O9B C25B H25J 110.1 . . ?
O9B C25B C26B 108.0(8) . . ?
H25I C25B H25J 108.4 . . ?
C26B C25B H25I 110.1 . . ?
C26B C25B H25J 110.1 . . ?
O10A C26A C25A 108.5(6) . . ?
O10A C26A H26G 110.0 . . ?
O10A C26A H26H 110.0 . . ?
C25A C26A H26G 110.0 . . ?
C25A C26A H26H 110.0 . . ?
H26G C26A H26H 108.4 . . ?
O10B C26B C25B 113.9(8) . . ?
O10B C26B H26I 108.8 . . ?
O10B C26B H26J 108.8 . . ?
C25B C26B H26I 108.8 . . ?
C25B C26B H26J 108.8 . . ?
H26I C26B H26J 107.7 . . ?
O10A C27A H27G 109.3 . . ?
O10A C27A H27H 109.3 . . ?
O10A C27A C28A 111.6(6) . . ?
H27G C27A H27H 108.0 . . ?
C28A C27A H27G 109.3 . . ?
C28A C27A H27H 109.3 . . ?
O10B C27B H27I 110.0 . . ?
O10B C27B H27J 110.0 . . ?
O10B C27B C28B 108.3(6) . . ?
H27I C27B H27J 108.4 . . ?
C28B C27B H27I 110.0 . . ?
C28B C27B H27J 110.0 . . ?
O11A C28A C27A 109.0(6) . . ?
O11A C28A H28G 109.9 . . ?
O11A C28A H28H 109.9 . . ?
C27A C28A H28G 109.9 . . ?
C27A C28A H28H 109.9 . . ?
H28G C28A H28H 108.3 . . ?
O11B C28B C27B 106.9(6) . . ?
O11B C28B H28I 110.3 . . ?
O11B C28B H28J 110.3 . . ?
C27B C28B H28I 110.3 . . ?
C27B C28B H28J 110.3 . . ?
H28I C28B H28J 108.6 . . ?
C38 N10 C39 120(2) . . ?
C38 N10 C40 122(2) . . ?
C39 N10 C40 118(2) . . ?
O21 C38 N10 123(3) . . ?
O21 C38 H38 118.7 . . ?
N10 C38 H38 118.7 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 N8 C32 116(2) . . ?
C34 N8 C32 124(2) . . ?
C34 N8 C33 119.6(18) . . ?
O19 C32 N8 131(3) . . ?
O19 C32 H32 114.5 . . ?
N8 C32 H32 114.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 N7 C31 119.2(12) . . ?
C30 N7 C29 123.3(13) . . ?
C30 N7 C31 117.4(9) . . ?
O18 C29 N7 128.7(17) . . ?
O18 C29 H29 115.6 . . ?
N7 C29 H29 115.6 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C43 O24 H24 109.5 . . ?
O24 C43 H43A 109.5 . . ?
O24 C43 H43B 109.5 . . ?
O24 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O22 C41 H41A 109.5 . . ?
O22 C41 H41B 109.5 . . ?
O22 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O23 C42 H42A 109.5 . . ?
O23 C42 H42B 109.5 . . ?
O23 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 N9 C36 118(3) . . ?
C35 N9 C37 119(3) . . ?
C37 N9 C36 121(3) . . ?
O20 C35 N9 128(4) . . ?
H12A O12 H12B 109.5 . . ?
H16A O16 H16B 109.2 . . ?
H14E O14 H14F 109.6 . . ?
H13E O13 H13F 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
K2 O7C C19C C18C 54.7(7) . . . . ?
K2 O7C C19C C20C -124.5(7) . . . . ?
K2 O7C C21C C22C -60.7(7) . . . . ?
K2 O7D C19D O7E -82(3) . . . . ?
K2 O7D C19D C18D -8.8(10) . . . . ?
K2 O7D C19D C20D 159.9(5) . . . . ?
K2 O7D C21D C22D 58.0(9) . . . . ?
K2 O7E C19D O7D 70(2) . . . . ?
K2 O7E C19D C18D -46.3(15) . . . . ?
K2 O7E C19D C20D 146.9(9) . . . . ?
K2 O7E C21E C22E 36(3) . . . . ?
K2 O8C C22C C21C -38.0(7) . . . . ?
K2 O8C C23C C24C -59.1(7) . . . . ?
K2 O8D C22D C21D 46.5(17) . . . . ?
K2 O8D C23D C24D -32.5(18) . . . . ?
K2 O8E C22E C21E 44(3) . . . . ?
K2 O8E C23E C24E 14(4) . . . . ?
K2 O9C C24C C23C -33.6(7) . . . . ?
K2 O9C C25C C26C 35.5(8) . . . . ?
K2 O9D C24D C23D -45.0(18) . . . . ?
K2 O9D C25D C26D -36.0(18) . . . . ?
K2 O9E C24E C23E -53(6) . . . . ?
K2 O9E C25E C26E -3(4) . . . . ?
K2 O10C C26C C25C 53.0(8) . . . . ?
K2 O10C C27C C28C 35.5(12) . . . . ?
K2 O10D C26D C25D -51.9(13) . . . . ?
K2 O10D C27D C28D -53.0(14) . . . . ?
K2 O10E C26E C25E -70(2) . . . . ?
K2 O10E C27E C28E 89(3) . . . . ?
K2 O11C C18C C17C 123.1(7) . . . . ?
K2 O11C C18C C19C -56.6(7) . . . . ?
K2 O11C C28C C27C 60.1(8) . . . . ?
K2 O11D C18D O11E 131(13) . . . . ?
K2 O11D C18D C17D -158.0(8) . . . . ?
K2 O11D C18D C19D 18.5(15) . . . . ?
K2 O11D C28D C27D -43(3) . . . . ?
K2 O11E C18D O11D -38(10) . . . . ?
K2 O11E C18D C17D -156.0(11) . . . . ?
K2 O11E C18D C19D 38(3) . . . . ?
K2 O11E C28E C27E -19(6) . . . . ?
K2 C18C C19C O7C -44.5(6) . . . . ?
K2 C18C C19C C20C 134.7(6) . . . . ?
K2 C19C C20C C15C 102.4(7) . . . . ?
K2 C23C C24C O9C 22.8(5) . . . . ?
K2 C27E C28E O11E 15(5) . . . . ?
O3C N5C C5C C4C -3.0(8) . . . . ?
O3C N5C C5C C6C 179.0(6) . . . . ?
O3D N5D C5D C4D -0.7(12) . . . . ?
O3D N5D C5D C6D -177.8(8) . . . . ?
O4C N5C C5C C4C 176.5(6) . . . . ?
O4C N5C C5C C6C -1.5(9) . . . . ?
O4D N5D C5D C4D 177.8(10) . . . . ?
O4D N5D C5D C6D 0.8(14) . . . . ?
O5C N6C C12C C11C -11.8(11) . . . . ?
O5C N6C C12C C13C 169.4(7) . . . . ?
O5D N6D C12D C11D -2.0(17) . . . . ?
O5D N6D C12D C13D 179.9(12) . . . . ?
O6C N6C C12C C11C 168.2(9) . . . . ?
O6C N6C C12C C13C -10.6(12) . . . . ?
O6D N6D C12D C11D -178.3(11) . . . . ?
O6D N6D C12D C13D 3.6(16) . . . . ?
O7C C19C C20C C15C 179.1(7) . . . . ?
O7C C21C C22C O8C 63.6(8) . . . . ?
O7D C19D C20D C15D -170.5(7) . . . . ?
O7D C21D C22D O8D -69.7(15) . . . . ?
O7E C19D C20D C15D 163.5(13) . . . . ?
O7E C21E C22E O8E -53(3) . . . . ?
O8C C23C C24C O9C 64.6(8) . . . . ?
O8D C23D C24D K2 23.0(13) . . . . ?
O8D C23D C24D O9D 55(2) . . . . ?
O8E C23E C24E O9E 31(7) . . . . ?
O9C C25C C26C O10C -62.6(10) . . . . ?
O9D C25D C26D O10D 61.4(18) . . . . ?
O9E C25E C26E O10E 54(4) . . . . ?
O10C C27C C28C O11C -62.4(11) . . . . ?
O10D C27D C28D O11D 63(2) . . . . ?
O10E C27E C28E O11E -52(6) . . . . ?
O11C C18C C19C K2 45.0(6) . . . . ?
O11C C18C C19C O7C 0.5(10) . . . . ?
O11C C18C C19C C20C 179.7(7) . . . . ?
O11D C18D C19D O7D -5.8(12) . . . . ?
O11D C18D C19D O7E 17.8(14) . . . . ?
O11D C18D C19D C20D -174.3(9) . . . . ?
O11E C18D C19D O7D -23(2) . . . . ?
O11E C18D C19D O7E 1(2) . . . . ?
O11E C18D C19D C20D 169(2) . . . . ?
N1C C15C C16C N3C -6.3(8) . . . . ?
N1C C15C C16C C17C 174.7(5) . . . . ?
N1C C15C C20C C19C -175.9(6) . . . . ?
N1D C15D C16D N3D 1.6(8) . . . . ?
N1D C15D C16D C17D -178.6(5) . . . . ?
N1D C15D C20D C19D 179.9(6) . . . . ?
N2C C2C C3C C4C 178.5(6) . . . . ?
N2C C2C C7C C6C -178.7(5) . . . . ?
N2D C2D C3D C4D -178.2(6) . . . . ?
N2D C2D C7D C6D 178.2(6) . . . . ?
N3C C16C C17C C18C -176.4(6) . . . . ?
N3D C16D C17D C18D 179.2(6) . . . . ?
N4C C9C C10C C11C 176.5(6) . . . . ?
N4C C9C C14C C13C -176.8(7) . . . . ?
N4D C9D C10D C11D -179.3(6) . . . . ?
N4D C9D C14D C13D 179.5(7) . . . . ?
N5C C5C C6C C7C 178.9(5) . . . . ?
N5D C5D C6D C7D -180.0(7) . . . . ?
N6C C12C C13C C14C 177.4(7) . . . . ?
N6D C12D C13D C14D 176.1(9) . . . . ?
C1C N1C C15C C16C 155.9(6) . . . . ?
C1C N1C C15C C20C -26.8(9) . . . . ?
C1C N2C C2C C3C 9.5(9) . . . . ?
C1C N2C C2C C7C -172.9(5) . . . . ?
C1D N1D C15D C16D 168.2(6) . . . . ?
C1D N1D C15D C20D -11.5(10) . . . . ?
C1D N2D C2D C3D -1.1(10) . . . . ?
C1D N2D C2D C7D -178.3(6) . . . . ?
C2C N2C C1C O1C 2.9(10) . . . . ?
C2C N2C C1C N1C -177.5(5) . . . . ?
C2C C3C C4C C5C 0.0(9) . . . . ?
C2D N2D C1D O1D -0.7(10) . . . . ?
C2D N2D C1D N1D 177.5(5) . . . . ?
C2D C3D C4D C5D 2.3(11) . . . . ?
C3C C2C C7C C6C -1.0(9) . . . . ?
C3C C4C C5C N5C -179.0(5) . . . . ?
C3C C4C C5C C6C -1.0(9) . . . . ?
C3D C2D C7D C6D 0.9(10) . . . . ?
C3D C4D C5D N5D 179.8(7) . . . . ?
C3D C4D C5D C6D -3.3(12) . . . . ?
C4C C5C C6C C7C 1.0(9) . . . . ?
C4D C5D C6D C7D 2.9(11) . . . . ?
C5C C6C C7C C2C 0.0(9) . . . . ?
C5D C6D C7D C2D -1.7(10) . . . . ?
C7C C2C C3C C4C 1.0(9) . . . . ?
C7D C2D C3D C4D -1.0(9) . . . . ?
C8C N3C C16C C15C 158.4(6) . . . . ?
C8C N3C C16C C17C -22.6(10) . . . . ?
C8C N4C C9C C10C 7.3(11) . . . . ?
C8C N4C C9C C14C -174.6(7) . . . . ?
C8D N3D C16D C15D 112.6(7) . . . . ?
C8D N3D C16D C17D -67.2(7) . . . . ?
C8D N4D C9D C10D -10.4(9) . . . . ?
C8D N4D C9D C14D 171.8(6) . . . . ?
C9C N4C C8C O2C -1.6(11) . . . . ?
C9C N4C C8C N3C -178.0(6) . . . . ?
C9C C10C C11C C12C 0.3(10) . . . . ?
C9D N4D C8D O2D -9.2(9) . . . . ?
C9D N4D C8D N3D 168.8(5) . . . . ?
C9D C10D C11D C12D -0.3(11) . . . . ?
C10C C9C C14C C13C 1.4(12) . . . . ?
C10C C11C C12C N6C -177.6(7) . . . . ?
C10C C11C C12C C13C 1.2(11) . . . . ?
C10D C9D C14D C13D 1.8(10) . . . . ?
C10D C11D C12D N6D -176.0(8) . . . . ?
C10D C11D C12D C13D 2.1(14) . . . . ?
C11C C12C C13C C14C -1.4(11) . . . . ?
C11D C12D C13D C14D -2.0(15) . . . . ?
C12C C13C C14C C9C 0.0(12) . . . . ?
C12D C13D C14D C9D 0.0(13) . . . . ?
C14C C9C C10C C11C -1.6(10) . . . . ?
C14D C9D C10D C11D -1.6(10) . . . . ?
C15C N1C C1C O1C -11.0(10) . . . . ?
C15C N1C C1C N2C 169.4(5) . . . . ?
C15C C16C C17C C18C 2.5(10) . . . . ?
C15D N1D C1D O1D -6.1(10) . . . . ?
C15D N1D C1D N2D 175.7(5) . . . . ?
C15D C16D C17D C18D -0.6(9) . . . . ?
C16C N3C C8C O2C -0.4(10) . . . . ?
C16C N3C C8C N4C 176.1(6) . . . . ?
C16C C15C C20C C19C 1.4(9) . . . . ?
C16C C17C C18C K2 -105.7(7) . . . . ?
C16C C17C C18C O11C 179.1(7) . . . . ?
C16C C17C C18C C19C -1.2(11) . . . . ?
C16D N3D C8D O2D -19.6(9) . . . . ?
C16D N3D C8D N4D 162.5(5) . . . . ?
C16D C15D C20D C19D 0.3(10) . . . . ?
C16D C17D C18D O11D 175.2(9) . . . . ?
C16D C17D C18D O11E -167(2) . . . . ?
C16D C17D C18D C19D -1.2(10) . . . . ?
C17C C18C C19C K2 -134.7(7) . . . . ?
C17C C18C C19C O7C -179.3(7) . . . . ?
C17C C18C C19C C20C 0.0(11) . . . . ?
C17D C18D C19D O7D 171.1(7) . . . . ?
C17D C18D C19D O7E -165.3(11) . . . . ?
C17D C18D C19D C20D 2.5(11) . . . . ?
C18C O11C C28C C27C -178.9(8) . . . . ?
C18C C19C C20C C15C -0.1(10) . . . . ?
C18D O11D C28D C27D 145.9(18) . . . . ?
C18D O11E C28E C27E -158(4) . . . . ?
C18D C19D C20D C15D -2.1(11) . . . . ?
C19C O7C C21C C22C -176.8(7) . . . . ?
C19D O7D C21D C22D -89.3(11) . . . . ?
C19D O7E C21E C22E -146(2) . . . . ?
C20C C15C C16C N3C 176.4(5) . . . . ?
C20C C15C C16C C17C -2.6(9) . . . . ?
C20D C15D C16D N3D -178.7(6) . . . . ?
C20D C15D C16D C17D 1.0(9) . . . . ?
C21C O7C C19C K2 123.1(7) . . . . ?
C21C O7C C19C C18C 177.7(7) . . . . ?
C21C O7C C19C C20C -1.4(11) . . . . ?
C21D O7D C19D O7E 61(3) . . . . ?
C21D O7D C19D C18D 134.2(8) . . . . ?
C21D O7D C19D C20D -57.1(11) . . . . ?
C21E O7E C19D O7D -108(4) . . . . ?
C21E O7E C19D C18D 136(2) . . . . ?
C21E O7E C19D C20D -31(3) . . . . ?
C22C O8C C23C K2 138.2(6) . . . . ?
C22C O8C C23C C24C 79.1(8) . . . . ?
C22D O8D C23D C24D -170.0(17) . . . . ?
C22E O8E C23E C24E -132(4) . . . . ?
C23C O8C C22C C21C -169.3(6) . . . . ?
C23D O8D C22D C21D -177.4(14) . . . . ?
C23E O8E C22E C21E -165(3) . . . . ?
C24C O9C C25C C26C 177.4(6) . . . . ?
C24D O9D C25D C26D -168.1(12) . . . . ?
C24E O9E C25E C26E -168(4) . . . . ?
C25C O9C C24C C23C -174.6(6) . . . . ?
C25D O9D C24D K2 137.8(16) . . . . ?
C25D O9D C24D C23D 92.9(18) . . . . ?
C25E O9E C24E C23E 114(5) . . . . ?
C26C O10C C27C C28C 165.1(8) . . . . ?
C26D O10D C27D C28D -174.9(15) . . . . ?
C26E O10E C27E K2 101.1(18) . . . . ?
C26E O10E C27E C28E -170(3) . . . . ?
C27C O10C C26C C25C -82.2(10) . . . . ?
C27D O10D C26D C25D 75.2(16) . . . . ?
C27E O10E C26E C25E -164(3) . . . . ?
C28C O11C C18C K2 -127.3(9) . . . . ?
C28C O11C C18C C17C -4.2(13) . . . . ?
C28C O11C C18C C19C 176.1(7) . . . . ?
C28D O11D C18D O11E -59(12) . . . . ?
C28D O11D C18D C17D 12(2) . . . . ?
C28D O11D C18D C19D -171.3(16) . . . . ?
C28E O11E C18D O11D 103(14) . . . . ?
C28E O11E C18D C17D -16(6) . . . . ?
C28E O11E C18D C19D 178(5) . . . . ?
K1 O7A C19A C18A 41.1(6) . . . . ?
K1 O7A C19A C20A -138.1(5) . . . . ?
K1 O7A C21A C22A -50.0(6) . . . . ?
K1 O7B C19B C18B -50.7(7) . . . . ?
K1 O7B C19B C20B 129.6(5) . . . . ?
K1 O7B C21B C22B 57.1(8) . . . . ?
K1 O8A C22A C21A -47.0(6) . . . . ?
K1 O8A C23A C24A -54.7(7) . . . . ?
K1 O8B C22B C21B 31.6(10) . . . . ?
K1 O8B C23B C24B 54.9(8) . . . . ?
K1 O9A C24A C23A -42.6(6) . . . . ?
K1 O9A C25A C26A -45.8(7) . . . . ?
K1 O9B C24B C23B 42.1(8) . . . . ?
K1 O9B C25B C26B -33.9(9) . . . . ?
K1 O10A C26A C25A -53.9(6) . . . . ?
K1 O10A C27A C28A -38.4(7) . . . . ?
K1 O10B C26B C25B -57.9(9) . . . . ?
K1 O10B C27B C28B -37.0(9) . . . . ?
K1 O11A C18A C17A 143.5(4) . . . . ?
K1 O11A C18A C19A -34.1(6) . . . . ?
K1 O11A C28A C27A -60.4(6) . . . . ?
K1 O11B C18B C17B -142.5(5) . . . . ?
K1 O11B C18B C19B 41.8(6) . . . . ?
K1 O11B C28B C27B -58.3(6) . . . . ?
K1 C19B C20B C15B -122.9(6) . . . . ?
O3A N5A C5A C4A -6.0(9) . . . . ?
O3A N5A C5A C6A 173.0(7) . . . . ?
O3B N5B C5B C4B -3.6(11) . . . . ?
O3B N5B C5B C6B 178.6(7) . . . . ?
O4A N5A C5A C4A 172.9(6) . . . . ?
O4A N5A C5A C6A -8.2(9) . . . . ?
O4B N5B C5B C4B 177.9(8) . . . . ?
O4B N5B C5B C6B 0.0(12) . . . . ?
O5A N6A C12A C11A -8.9(11) . . . . ?
O5A N6A C12A C13A 175.9(8) . . . . ?
O5B N6B C12B C11B -8.2(12) . . . . ?
O5B N6B C12B C13B 172.9(9) . . . . ?
O6A N6A C12A C11A 171.1(7) . . . . ?
O6A N6A C12A C13A -4.1(11) . . . . ?
O6B N6B C12B C11B 173.4(8) . . . . ?
O6B N6B C12B C13B -5.5(12) . . . . ?
O7A C19A C20A C15A -179.0(5) . . . . ?
O7A C21A C22A O8A 61.2(7) . . . . ?
O7B C19B C20B C15B 175.0(6) . . . . ?
O7B C21B C22B O8B -55.7(9) . . . . ?
O8A C23A C24A O9A 68.2(8) . . . . ?
O8B C23B C24B O9B -67.2(9) . . . . ?
O9A C25A C26A O10A 70.2(7) . . . . ?
O9B C25B C26B O10B 63.5(10) . . . . ?
O10A C27A C28A O11A 70.9(7) . . . . ?
O10B C27B C28B O11B 61.5(8) . . . . ?
O11A C18A C19A O7A -4.4(8) . . . . ?
O11A C18A C19A C20A 174.7(5) . . . . ?
O11B C18B C19B K1 -32.0(5) . . . . ?
O11B C18B C19B O7B 2.9(8) . . . . ?
O11B C18B C19B C20B -177.4(6) . . . . ?
N1A C15A C16A N3A -4.6(8) . . . . ?
N1A C15A C16A C17A 175.2(5) . . . . ?
N1A C15A C20A C19A -176.0(5) . . . . ?
N1B C15B C16B N3B 4.4(8) . . . . ?
N1B C15B C16B C17B -177.6(6) . . . . ?
N1B C15B C20B C19B -179.6(6) . . . . ?
N2A C2A C3A C4A 178.7(6) . . . . ?
N2A C2A C7A C6A -178.1(6) . . . . ?
N2B C2B C3B C4B -179.4(6) . . . . ?
N2B C2B C7B C6B -179.4(6) . . . . ?
N3A C16A C17A C18A 179.6(5) . . . . ?
N3B C16B C17B C18B 176.9(6) . . . . ?
N4A C9A C10A C11A 178.3(6) . . . . ?
N4A C9A C14A C13A -176.2(6) . . . . ?
N4B C9B C10B C11B -177.5(6) . . . . ?
N4B C9B C14B C13B 178.1(6) . . . . ?
N5A C5A C6A C7A 179.5(6) . . . . ?
N5B C5B C6B C7B 178.4(6) . . . . ?
N6A C12A C13A C14A 177.3(7) . . . . ?
N6B C12B C13B C14B 179.4(6) . . . . ?
C1A N1A C15A C16A 160.4(5) . . . . ?
C1A N1A C15A C20A -23.8(9) . . . . ?
C1A N2A C2A C3A 11.3(9) . . . . ?
C1A N2A C2A C7A -166.9(6) . . . . ?
C1B N1B C15B C16B 161.4(6) . . . . ?
C1B N1B C15B C20B -19.2(10) . . . . ?
C1B N2B C2B C3B -4.2(10) . . . . ?
C1B N2B C2B C7B 178.3(6) . . . . ?
C2A N2A C1A O1A 1.0(9) . . . . ?
C2A N2A C1A N1A -179.5(5) . . . . ?
C2A C3A C4A C5A 0.3(9) . . . . ?
C2B N2B C1B O1B -1.8(11) . . . . ?
C2B N2B C1B N1B 175.5(6) . . . . ?
C2B C3B C4B C5B 0.3(10) . . . . ?
C3A C2A C7A C6A 3.6(9) . . . . ?
C3A C4A C5A N5A -179.0(5) . . . . ?
C3A C4A C5A C6A 2.1(9) . . . . ?
C3B C2B C7B C6B 3.0(10) . . . . ?
C3B C4B C5B N5B -177.4(6) . . . . ?
C3B C4B C5B C6B 0.4(11) . . . . ?
C4A C5A C6A C7A -1.6(10) . . . . ?
C4B C5B C6B C7B 0.5(11) . . . . ?
C5A C6A C7A C2A -1.3(10) . . . . ?
C5B C6B C7B C2B -2.3(10) . . . . ?
C7A C2A C3A C4A -3.1(9) . . . . ?
C7B C2B C3B C4B -2.0(10) . . . . ?
C8A N3A C16A C15A 167.2(6) . . . . ?
C8A N3A C16A C17A -12.5(9) . . . . ?
C8A N4A C9A C10A 1.3(10) . . . . ?
C8A N4A C9A C14A -179.3(6) . . . . ?
C8B N3B C16B C15B 110.2(6) . . . . ?
C8B N3B C16B C17B -67.9(8) . . . . ?
C8B N4B C9B C10B -25.8(10) . . . . ?
C8B N4B C9B C14B 158.0(6) . . . . ?
C9A N4A C8A O2A 4.2(13) . . . . ?
C9A N4A C8A N3A -178.2(6) . . . . ?
C9A C10A C11A C12A -0.4(10) . . . . ?
C9B N4B C8B O2B 2.3(9) . . . . ?
C9B N4B C8B N3B -179.5(6) . . . . ?
C9B C10B C11B C12B 0.8(10) . . . . ?
C10A C9A C14A C13A 3.3(10) . . . . ?
C10A C11A C12A N6A -175.4(6) . . . . ?
C10A C11A C12A C13A -0.2(11) . . . . ?
C10B C9B C14B C13B 1.9(10) . . . . ?
C10B C11B C12B N6B -179.2(6) . . . . ?
C10B C11B C12B C13B -0.3(11) . . . . ?
C11A C12A C13A C14A 2.4(11) . . . . ?
C11B C12B C13B C14B 0.6(12) . . . . ?
C12A C13A C14A C9A -3.9(11) . . . . ?
C12B C13B C14B C9B -1.3(11) . . . . ?
C14A C9A C10A C11A -1.1(9) . . . . ?
C14B C9B C10B C11B -1.6(10) . . . . ?
C15A N1A C1A O1A -16.0(9) . . . . ?
C15A N1A C1A N2A 164.6(5) . . . . ?
C15A C16A C17A C18A -0.2(8) . . . . ?
C15B N1B C1B O1B -6.2(10) . . . . ?
C15B N1B C1B N2B 176.5(6) . . . . ?
C15B C16B C17B C18B -1.1(9) . . . . ?
C16A N3A C8A O2A -1.5(12) . . . . ?
C16A N3A C8A N4A -179.1(6) . . . . ?
C16A C15A C20A C19A -0.1(8) . . . . ?
C16A C17A C18A O11A -175.6(5) . . . . ?
C16A C17A C18A C19A 1.9(8) . . . . ?
C16B N3B C8B O2B -13.9(9) . . . . ?
C16B N3B C8B N4B 167.9(5) . . . . ?
C16B C15B C20B C19B -0.2(8) . . . . ?
C16B C17B C18B O11B -179.3(6) . . . . ?
C16B C17B C18B C19B -3.7(9) . . . . ?
C17A C18A C19A O7A 178.0(5) . . . . ?
C17A C18A C19A C20A -2.8(9) . . . . ?
C17B C18B C19B K1 152.0(5) . . . . ?
C17B C18B C19B O7B -173.1(6) . . . . ?
C17B C18B C19B C20B 6.6(9) . . . . ?
C18A O11A C28A C27A 176.1(5) . . . . ?
C18A C19A C20A C15A 1.9(9) . . . . ?
C18B O11B C28B C27B 172.1(5) . . . . ?
C18B C19B C20B C15B -4.6(9) . . . . ?
C19A O7A C21A C22A 168.6(5) . . . . ?
C19B O7B C21B C22B -159.9(7) . . . . ?
C20A C15A C16A N3A 179.5(5) . . . . ?
C20A C15A C16A C17A -0.7(8) . . . . ?
C20B C15B C16B N3B -175.0(5) . . . . ?
C20B C15B C16B C17B 3.1(8) . . . . ?
C21A O7A C19A C18A -175.6(5) . . . . ?
C21A O7A C19A C20A 5.3(8) . . . . ?
C21B O7B C19B K1 -145.0(9) . . . . ?
C21B O7B C19B C18B 164.3(7) . . . . ?
C21B O7B C19B C20B -15.4(11) . . . . ?
C22A O8A C23A C24A 81.5(8) . . . . ?
C22B O8B C23B C24B -84.5(10) . . . . ?
C23A O8A C22A C21A -177.2(5) . . . . ?
C23B O8B C22B C21B 166.4(8) . . . . ?
C24A O9A C25A C26A 87.0(7) . . . . ?
C24B O9B C25B C26B -170.5(7) . . . . ?
C25A O9A C24A C23A -173.1(5) . . . . ?
C25B O9B C24B C23B -178.8(7) . . . . ?
C26A O10A C27A C28A 88.7(7) . . . . ?
C26B O10B C27B C28B -165.5(8) . . . . ?
C27A O10A C26A C25A 177.0(5) . . . . ?
C27B O10B C26B C25B 77.6(10) . . . . ?
C28A O11A C18A C17A -96.7(6) . . . . ?
C28A O11A C18A C19A 85.8(7) . . . . ?
C28B O11B C18B C17B -10.5(9) . . . . ?
C28B O11B C18B C19B 173.8(5) . . . . ?
C39 N10 C38 O21 -180(3) . . . . ?
C40 N10 C38 O21 5(5) . . . . ?
C33 N8 C32 O19 -4(3) . . . . ?
C34 N8 C32 O19 -177.8(18) . . . . ?
C30 N7 C29 O18 -175.5(13) . . . . ?
C31 N7 C29 O18 2(2) . . . . ?
C36 N9 C35 O20 178(4) . . . . ?
C37 N9 C35 O20 -20(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.094 110.8 15.2 ?
2 0.000 0.000 0.504 702.8 81.2 ?
3 0.000 0.000 0.845 46.6 15.8 ?
4 0.000 0.500 0.004 702.8 81.2 ?
5 0.000 0.500 0.594 110.8 15.2 ?
6 0.000 0.500 0.345 46.6 15.8 ?
7 0.077 0.082 0.212 13.3 4.6 ?
8 0.077 0.582 0.712 13.3 4.6 ?
9 0.250 0.250 0.754 702.8 81.2 ?
10 0.250 0.750 0.254 702.8 81.2 ?
11 0.173 0.332 0.462 13.3 4.5 ?
12 0.173 0.832 0.962 13.3 4.5 ?
13 0.250 0.250 0.344 110.8 15.2 ?
14 0.250 0.750 0.844 110.8 15.2 ?
15 0.250 0.250 0.095 46.6 15.8 ?
16 0.250 0.750 0.595 46.6 15.8 ?
17 0.327 0.168 0.462 13.3 4.6 ?
18 0.327 0.668 0.962 13.3 4.6 ?
19 0.500 0.500 0.504 702.8 81.2 ?
20 0.500 0.000 0.004 702.8 81.2 ?
21 0.423 0.418 0.212 13.3 4.6 ?
22 0.423 0.918 0.712 13.3 4.6 ?
23 0.500 0.000 0.594 110.8 15.2 ?
24 0.500 0.500 0.094 110.8 15.2 ?
25 0.500 0.000 0.345 46.6 15.8 ?
26 0.500 0.500 0.845 46.6 15.8 ?
27 0.577 0.082 0.712 13.3 4.6 ?
28 0.577 0.582 0.212 13.3 4.6 ?
29 0.750 0.250 0.254 702.8 81.2 ?
30 0.750 0.750 0.754 702.8 81.2 ?
31 0.673 0.332 0.962 13.3 4.5 ?
32 0.673 0.832 0.462 13.3 4.5 ?
33 0.750 0.250 0.844 110.8 15.2 ?
34 0.750 0.750 0.344 110.8 15.2 ?
35 0.750 0.250 0.595 46.6 15.8 ?
36 0.750 0.750 0.095 46.6 15.8 ?
37 0.827 0.168 0.962 13.3 4.6 ?
38 0.827 0.668 0.462 13.3 4.6 ?
39 0.923 0.418 0.712 13.3 4.6 ?
40 0.923 0.918 0.212 13.3 4.6 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
22 -22 -4 0.0850 22.0081 -21.9982 -4.0020 0.0569 -0.5831 0.8511
-22 22 4 0.0850 -22.0081 21.9982 4.0020 -0.0569 0.5831 -0.8511
20 -2 14 0.0581 19.9999 -2.0067 14.0051 0.9317 0.0665 0.2947
-18 -18 10 0.0959 -17.9980 -18.0046 9.9991 -0.0692 0.8082 0.5763
18 18 -10 0.0959 17.9980 18.0046 -9.9991 0.0692 -0.8082 -0.5763
-14 -16 -12 0.0551 -13.9949 -15.9943 -12.0062 -0.8887 -0.0843 0.3680
-7 -25 -7 0.0617 -6.9928 -24.9967 -7.0054 -0.6278 -0.0374 0.7537
16 -10 -14 0.0819 16.0059 -9.9935 -14.0038 -0.3673 -0.8411 0.3322
-26 18 -6 0.0633 -26.0058 18.0029 -6.0015 -0.5778 0.3192 -0.8145
-18 16 -12 0.0649 -18.0038 16.0057 -12.0027 -0.6950 -0.0723 -0.7428
-28 -14 -4 0.0529 -27.9977 -13.9980 -4.0049 -0.7995 0.5137 0.2747

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_KCl
_database_code_depnum_ccdc_archive 'CCDC 1425264'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H60 K N12 O22, H2 O, Cl'
_chemical_formula_sum            'C56 H62 Cl K N12 O23'
_chemical_formula_weight         1345.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H56 N12 O23 K2 Cl2'
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5214(2)
_cell_length_b                   15.4120(4)
_cell_length_c                   21.1832(5)
_cell_angle_alpha                105.004(2)
_cell_angle_beta                 97.408(2)
_cell_angle_gamma                109.292(2)
_cell_volume                     3043.69(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11120
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.0840
_cell_measurement_theta_min      4.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.2021
_exptl_crystal_size_mid          0.1879
_exptl_crystal_size_min          0.1025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17614
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513 -125.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  121.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818 -125.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -45.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   86.00  171.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  125.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   15.0000  -90.0000 126

#__ type_ start__ end____ width___ exp.time_
  8 omega  102.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  125.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  133.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -61.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 10 omega   22.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -94.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega -122.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -19.0000   30.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1029641000
_diffrn_orient_matrix_UB_12      -0.0952647000
_diffrn_orient_matrix_UB_13      -0.0530661000
_diffrn_orient_matrix_UB_21      -0.0447264000
_diffrn_orient_matrix_UB_22      0.0585321000
_diffrn_orient_matrix_UB_23      -0.0410681000
_diffrn_orient_matrix_UB_31      0.1134628000
_diffrn_orient_matrix_UB_32      -0.0036139000
_diffrn_orient_matrix_UB_33      -0.0387098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9612
_reflns_number_total             10659
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         10659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²+0.9218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O12(H12a,H12b)
2.b Secondary CH2 refined with riding coordinates:
 C21A(H21c,H21d), C21B(H21a,H21b), C22A(H22a,H22b), C22B(H22c,H22d), C23A(H23c,
 H23d), C23B(H23a,H23b), C24A(H24a,H24b), C24B(H24c,H24d), C25A(H25a,H25b),
 C25B(H25c,H25d), C26A(H26c,H26d), C26B(H26a,H26b), C27A(H27a,H27b), C27B(H27c,
 H27d), C28A(H28c,H28d), C28B(H28a,H28b)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3Aa), N3B(H3B), N4A(H4A),
 N4B(H4B), C3A(H3A), C3B(H3Ba), C4A(H4Aa), C4B(H4Ba), C6A(H6A), C6B(H6B),
 C7A(H7A), C7B(H7B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.64765(4) 0.28399(3) 0.32185(2) 0.02366(13) Uani 1 1 d . . . . .
O1A O 0.66026(17) 0.75917(11) 0.46201(8) 0.0285(3) Uani 1 1 d . . . . .
O1B O 0.69603(17) 0.64957(11) 0.07305(8) 0.0265(3) Uani 1 1 d . . . . .
O2A O 0.20153(18) 0.63895(13) 0.31681(8) 0.0327(4) Uani 1 1 d . . . . .
O2B O 0.33401(17) 0.58840(11) 0.11233(7) 0.0267(3) Uani 1 1 d . . . . .
O3A O 1.10582(18) 1.23846(12) 0.60988(8) 0.0320(4) Uani 1 1 d . . . . .
O3B O 0.8459(2) 1.01152(14) -0.07341(10) 0.0432(4) Uani 1 1 d . . . . .
O4A O 1.07491(19) 1.28872(12) 0.52462(9) 0.0354(4) Uani 1 1 d . . . . .
O4B O 0.6719(2) 1.05040(14) -0.05419(11) 0.0436(4) Uani 1 1 d . . . . .
O5A O -0.1218(3) 0.94679(16) 0.26450(12) 0.0531(6) Uani 1 1 d . . . . .
O5B O 0.0216(2) 0.81088(14) -0.06139(10) 0.0443(5) Uani 1 1 d . . . . .
O6A O -0.05128(18) 0.97156(13) 0.17728(9) 0.0358(4) Uani 1 1 d . . . . .
O6B O -0.1532(2) 0.67573(17) -0.11329(11) 0.0539(6) Uani 1 1 d . . . . .
O7A O 0.53801(17) 0.40572(11) 0.40829(8) 0.0272(3) Uani 1 1 d . . . . .
O7B O 0.75563(16) 0.45191(11) 0.27928(8) 0.0254(3) Uani 1 1 d . . . . .
O8A O 0.70078(18) 0.32360(12) 0.46516(8) 0.0311(4) Uani 1 1 d . . . . .
O8B O 0.89941(16) 0.43957(11) 0.39398(8) 0.0276(3) Uani 1 1 d . . . . .
O9A O 0.54756(19) 0.13255(13) 0.37321(9) 0.0359(4) Uani 1 1 d . . . . .
O9B O 0.89187(17) 0.24684(12) 0.34370(9) 0.0317(4) Uani 1 1 d . . . . .
O10A O 0.40547(17) 0.12897(11) 0.24597(9) 0.0310(4) Uani 1 1 d . . . . .
O10B O 0.74669(18) 0.19779(13) 0.20847(9) 0.0341(4) Uani 1 1 d . . . . .
O11A O 0.35640(17) 0.29547(11) 0.30199(8) 0.0281(3) Uani 1 1 d . . . . .
O11B O 0.56456(16) 0.29503(11) 0.18943(7) 0.0242(3) Uani 1 1 d . . . . .
N1A N 0.5309(2) 0.69488(13) 0.35331(9) 0.0251(4) Uani 1 1 d . . . . .
H1A H 0.5023 0.7114 0.3201 0.030 Uiso 1 1 calc R . . . .
N1B N 0.62259(19) 0.66033(13) 0.17054(9) 0.0232(4) Uani 1 1 d . . . . .
H1B H 0.6116 0.6994 0.2046 0.028 Uiso 1 1 calc R . . . .
N2A N 0.6550(2) 0.85698(14) 0.39694(9) 0.0290(4) Uani 1 1 d . . . . .
H2A H 0.6113 0.8567 0.3596 0.035 Uiso 1 1 calc R . . . .
N2B N 0.6424(2) 0.77927(13) 0.12312(9) 0.0259(4) Uani 1 1 d . . . . .
H2B H 0.6127 0.8036 0.1567 0.031 Uiso 1 1 calc R . . . .
N3A N 0.31409(19) 0.57412(13) 0.24445(9) 0.0238(4) Uani 1 1 d . . . . .
H3AA H 0.3290 0.5654 0.2048 0.029 Uiso 1 1 calc R . . . .
N3B N 0.42710(19) 0.48078(13) 0.06321(8) 0.0225(4) Uani 1 1 d . . . . .
H3B H 0.4291 0.4447 0.0251 0.027 Uiso 1 1 calc R . . . .
N4A N 0.19312(19) 0.66103(13) 0.21280(9) 0.0249(4) Uani 1 1 d . . . . .
H4A H 0.2099 0.6393 0.1744 0.030 Uiso 1 1 calc R . . . .
N4B N 0.2761(2) 0.51719(13) -0.00203(9) 0.0257(4) Uani 1 1 d . . . . .
H4B H 0.2815 0.4720 -0.0340 0.031 Uiso 1 1 calc R . . . .
N5A N 1.0500(2) 1.22464(13) 0.55135(9) 0.0269(4) Uani 1 1 d . . . . .
N5B N 0.7492(2) 1.00751(14) -0.04599(10) 0.0319(4) Uani 1 1 d . . . . .
N6A N -0.0616(2) 0.93075(14) 0.21990(11) 0.0305(4) Uani 1 1 d . . . . .
N6B N -0.0343(2) 0.72150(17) -0.07919(10) 0.0347(5) Uani 1 1 d . . . . .
C1A C 0.6191(2) 0.76935(15) 0.40875(11) 0.0245(4) Uani 1 1 d . . . . .
C1B C 0.6560(2) 0.69274(15) 0.11906(10) 0.0215(4) Uani 1 1 d . . . . .
C2A C 0.7537(2) 0.94592(16) 0.43832(11) 0.0255(4) Uani 1 1 d . . . . .
C2B C 0.6713(2) 0.83228(15) 0.07899(11) 0.0237(4) Uani 1 1 d . . . . .
C3A C 0.8041(3) 0.96849(17) 0.50748(12) 0.0309(5) Uani 1 1 d . . . . .
H3A H 0.7718 0.9225 0.5287 0.037 Uiso 1 1 calc R . . . .
C3B C 0.7584(2) 0.82269(16) 0.03562(11) 0.0261(4) Uani 1 1 d . . . . .
H3BA H 0.7983 0.7768 0.0338 0.031 Uiso 1 1 calc R . . . .
C4A C 0.9022(3) 1.05968(17) 0.54388(11) 0.0302(5) Uani 1 1 d . . . . .
H4AA H 0.9365 1.0751 0.5898 0.036 Uiso 1 1 calc R . . . .
C4B C 0.7859(2) 0.88136(17) -0.00474(12) 0.0284(5) Uani 1 1 d . . . . .
H4BA H 0.8453 0.8761 -0.0332 0.034 Uiso 1 1 calc R . . . .
C5A C 0.9494(2) 1.12810(16) 0.51232(11) 0.0259(4) Uani 1 1 d . . . . .
C5B C 0.7232(2) 0.94799(16) -0.00184(11) 0.0271(5) Uani 1 1 d . . . . .
C6A C 0.9004(2) 1.10770(16) 0.44396(11) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.9327 1.1544 0.4233 0.033 Uiso 1 1 calc R . . . .
C6B C 0.6362(2) 0.95875(16) 0.04055(12) 0.0290(5) Uani 1 1 d . . . . .
H6B H 0.5953 1.0040 0.0415 0.035 Uiso 1 1 calc R . . . .
C7A C 0.8028(3) 1.01703(16) 0.40745(11) 0.0279(5) Uani 1 1 d . . . . .
H7A H 0.7688 1.0025 0.3616 0.033 Uiso 1 1 calc R . . . .
C7B C 0.6107(2) 0.90146(16) 0.08148(12) 0.0288(5) Uani 1 1 d . . . . .
H7B H 0.5533 0.9086 0.1107 0.035 Uiso 1 1 calc R . . . .
C8A C 0.2338(2) 0.62606(15) 0.26319(11) 0.0239(4) Uani 1 1 d . . . . .
C8B C 0.3452(2) 0.53288(15) 0.06201(10) 0.0215(4) Uani 1 1 d . . . . .
C9A C 0.1283(2) 0.72714(15) 0.21781(11) 0.0236(4) Uani 1 1 d . . . . .
C9B C 0.1981(2) 0.56865(16) -0.01925(10) 0.0234(4) Uani 1 1 d . . . . .
C10A C 0.0602(2) 0.75040(16) 0.26802(12) 0.0278(5) Uani 1 1 d . . . . .
H10A H 0.0583 0.7225 0.3021 0.033 Uiso 1 1 calc R . . . .
C10B C 0.2379(2) 0.66791(16) 0.01421(11) 0.0264(4) Uani 1 1 d . . . . .
H10B H 0.3159 0.7003 0.0497 0.032 Uiso 1 1 calc R . . . .
C11A C -0.0047(2) 0.81528(17) 0.26698(12) 0.0284(5) Uani 1 1 d . . . . .
H11A H -0.0521 0.8297 0.2998 0.034 Uiso 1 1 calc R . . . .
C11B C 0.1613(2) 0.71771(17) -0.00551(11) 0.0280(5) Uani 1 1 d . . . . .
H11B H 0.1873 0.7838 0.0162 0.034 Uiso 1 1 calc R . . . .
C12A C 0.0007(2) 0.85812(15) 0.21761(11) 0.0255(4) Uani 1 1 d . . . . .
C12B C 0.0449(2) 0.66773(17) -0.05822(11) 0.0276(5) Uani 1 1 d . . . . .
C13A C 0.0676(2) 0.83675(18) 0.16697(12) 0.0297(5) Uani 1 1 d . . . . .
H13A H 0.0702 0.8659 0.1336 0.036 Uiso 1 1 calc R . . . .
C13B C 0.0044(3) 0.57009(18) -0.09259(12) 0.0329(5) Uani 1 1 d . . . . .
H13B H -0.0738 0.5382 -0.1280 0.039 Uiso 1 1 calc R . . . .
C14A C 0.1303(3) 0.77127(18) 0.16742(11) 0.0296(5) Uani 1 1 d . . . . .
H14A H 0.1749 0.7559 0.1335 0.035 Uiso 1 1 calc R . . . .
C14B C 0.0823(3) 0.52079(17) -0.07333(12) 0.0319(5) Uani 1 1 d . . . . .
H14B H 0.0575 0.4553 -0.0965 0.038 Uiso 1 1 calc R . . . .
C15A C 0.4814(2) 0.59499(15) 0.34413(10) 0.0218(4) Uani 1 1 d . . . . .
C15B C 0.6046(2) 0.56484(15) 0.17119(10) 0.0216(4) Uani 1 1 d . . . . .
C16A C 0.3738(2) 0.53401(16) 0.28815(10) 0.0225(4) Uani 1 1 d . . . . .
C16B C 0.5094(2) 0.48074(15) 0.12156(10) 0.0208(4) Uani 1 1 d . . . . .
C17A C 0.3293(2) 0.43317(16) 0.27194(10) 0.0236(4) Uani 1 1 d . . . . .
H17A H 0.2592 0.3931 0.2338 0.028 Uiso 1 1 calc R . . . .
C17B C 0.4988(2) 0.39019(15) 0.12698(10) 0.0208(4) Uani 1 1 d . . . . .
H17B H 0.4353 0.3340 0.0942 0.025 Uiso 1 1 calc R . . . .
C18A C 0.3890(2) 0.39288(15) 0.31235(10) 0.0230(4) Uani 1 1 d . . . . .
C18B C 0.5808(2) 0.38276(15) 0.18006(10) 0.0209(4) Uani 1 1 d . . . . .
C19A C 0.4923(2) 0.45463(16) 0.37077(10) 0.0220(4) Uani 1 1 d . . . . .
C19B C 0.6761(2) 0.46678(15) 0.23015(10) 0.0213(4) Uani 1 1 d . . . . .
C20A C 0.5404(2) 0.55430(15) 0.38600(10) 0.0231(4) Uani 1 1 d . . . . .
H20A H 0.6115 0.5942 0.4238 0.028 Uiso 1 1 calc R . . . .
C20B C 0.6849(2) 0.55681(15) 0.22589(10) 0.0225(4) Uani 1 1 d . . . . .
H20B H 0.7451 0.6128 0.2599 0.027 Uiso 1 1 calc R . . . .
C21A C 0.6393(2) 0.45902(16) 0.47078(11) 0.0257(4) Uani 1 1 d . . . . .
H21C H 0.6123 0.5074 0.4986 0.031 Uiso 1 1 calc R . . . .
H21D H 0.7292 0.4913 0.4630 0.031 Uiso 1 1 calc R . . . .
C21B C 0.8616(2) 0.53666(16) 0.32818(12) 0.0287(5) Uani 1 1 d . . . . .
H21A H 0.8214 0.5677 0.3615 0.034 Uiso 1 1 calc R . . . .
H21B H 0.9061 0.5828 0.3065 0.034 Uiso 1 1 calc R . . . .
C22A C 0.6437(2) 0.38416(17) 0.50382(11) 0.0278(5) Uani 1 1 d . . . . .
H22A H 0.7004 0.4157 0.5494 0.033 Uiso 1 1 calc R . . . .
H22B H 0.5510 0.3460 0.5056 0.033 Uiso 1 1 calc R . . . .
C22B C 0.9655(2) 0.50514(18) 0.36123(13) 0.0319(5) Uani 1 1 d . . . . .
H22C H 1.0050 0.4738 0.3277 0.038 Uiso 1 1 calc R . . . .
H22D H 1.0400 0.5613 0.3937 0.038 Uiso 1 1 calc R . . . .
C23A C 0.6850(3) 0.2373(2) 0.48213(14) 0.0381(6) Uani 1 1 d . . . . .
H23C H 0.6880 0.2510 0.5298 0.046 Uiso 1 1 calc R . . . .
H23D H 0.7623 0.2186 0.4738 0.046 Uiso 1 1 calc R . . . .
C23B C 0.9909(2) 0.40371(17) 0.42472(12) 0.0300(5) Uani 1 1 d . . . . .
H23A H 0.9505 0.3763 0.4572 0.036 Uiso 1 1 calc R . . . .
H23B H 1.0776 0.4575 0.4489 0.036 Uiso 1 1 calc R . . . .
C24A C 0.5523(3) 0.1539(2) 0.44308(14) 0.0405(6) Uani 1 1 d . . . . .
H24A H 0.5468 0.0973 0.4564 0.049 Uiso 1 1 calc R . . . .
H24B H 0.4740 0.1706 0.4526 0.049 Uiso 1 1 calc R . . . .
C24B C 1.0204(2) 0.32750(19) 0.37487(13) 0.0335(5) Uani 1 1 d . . . . .
H24C H 1.0592 0.3531 0.3413 0.040 Uiso 1 1 calc R . . . .
H24D H 1.0863 0.3075 0.3976 0.040 Uiso 1 1 calc R . . . .
C25A C 0.4262(3) 0.05143(18) 0.33240(15) 0.0404(6) Uani 1 1 d . . . . .
H25A H 0.3444 0.0592 0.3453 0.049 Uiso 1 1 calc R . . . .
H25B H 0.4300 -0.0079 0.3387 0.049 Uiso 1 1 calc R . . . .
C25B C 0.8986(3) 0.1739(2) 0.28864(14) 0.0397(6) Uani 1 1 d . . . . .
H25C H 0.8265 0.1121 0.2836 0.048 Uiso 1 1 calc R . . . .
H25D H 0.9872 0.1677 0.2984 0.048 Uiso 1 1 calc R . . . .
C26A C 0.4187(3) 0.04557(17) 0.25986(15) 0.0386(6) Uani 1 1 d . . . . .
H26C H 0.5018 0.0389 0.2480 0.046 Uiso 1 1 calc R . . . .
H26D H 0.3401 -0.0120 0.2318 0.046 Uiso 1 1 calc R . . . .
C26B C 0.8817(3) 0.1957(2) 0.22414(14) 0.0396(6) Uani 1 1 d . . . . .
H26A H 0.9518 0.2579 0.2287 0.048 Uiso 1 1 calc R . . . .
H26B H 0.8917 0.1461 0.1885 0.048 Uiso 1 1 calc R . . . .
C27A C 0.2691(2) 0.12886(16) 0.23986(12) 0.0290(5) Uani 1 1 d . . . . .
H27A H 0.2335 0.1156 0.2778 0.035 Uiso 1 1 calc R . . . .
H27B H 0.2080 0.0789 0.1990 0.035 Uiso 1 1 calc R . . . .
C27B C 0.7253(3) 0.22516(18) 0.15086(12) 0.0321(5) Uani 1 1 d . . . . .
H27C H 0.7386 0.1810 0.1128 0.039 Uiso 1 1 calc R . . . .
H27D H 0.7910 0.2902 0.1583 0.039 Uiso 1 1 calc R . . . .
C28A C 0.2752(2) 0.22767(15) 0.23797(11) 0.0254(4) Uani 1 1 d . . . . .
H28C H 0.3178 0.2437 0.2024 0.030 Uiso 1 1 calc R . . . .
H28D H 0.1827 0.2284 0.2301 0.030 Uiso 1 1 calc R . . . .
C28B C 0.5798(2) 0.22199(16) 0.13675(11) 0.0275(5) Uani 1 1 d . . . . .
H28A H 0.5592 0.2328 0.0941 0.033 Uiso 1 1 calc R . . . .
H28B H 0.5150 0.1585 0.1335 0.033 Uiso 1 1 calc R . . . .
O12 O 0.7610(3) 0.7914(2) 0.59987(14) 0.0729(7) Uani 1 1 d . . . . .
H12A H 0.7072 0.7515 0.6150 0.109 Uiso 1 1 d G . . . .
H12B H 0.7343 0.7730 0.5573 0.109 Uiso 1 1 d G . . . .
Cl1 Cl 0.51002(6) 0.82291(4) 0.24692(3) 0.02827(14) 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
K1 O7A 2.8982(16) . ?
K1 O7B 2.8864(16) . ?
K1 O8A 2.8772(17) . ?
K1 O8B 2.8219(16) . ?
K1 O9A 2.7797(18) . ?
K1 O9B 2.8190(17) . ?
K1 O10A 2.7781(17) . ?
K1 O10B 2.9201(17) . ?
K1 O11A 3.1086(17) . ?
K1 O11B 2.8940(16) . ?
K1 C19A 3.540(2) . ?
K1 C26A 3.445(3) . ?
O1A C1A 1.223(3) . ?
O1B C1B 1.235(3) . ?
O2A C8A 1.213(3) . ?
O2B C8B 1.228(3) . ?
O3A N5A 1.233(3) . ?
O3B N5B 1.227(3) . ?
O4A N5A 1.233(3) . ?
O4B N5B 1.228(3) . ?
O5A N6A 1.221(3) . ?
O5B N6B 1.235(3) . ?
O6A N6A 1.223(3) . ?
O6B N6B 1.227(3) . ?
O7A C19A 1.372(3) . ?
O7A C21A 1.434(3) . ?
O7B C19B 1.364(3) . ?
O7B C21B 1.436(3) . ?
O8A C22A 1.416(3) . ?
O8A C23A 1.429(3) . ?
O8B C22B 1.417(3) . ?
O8B C23B 1.426(3) . ?
O9A C24A 1.421(3) . ?
O9A C25A 1.429(3) . ?
O9B C24B 1.430(3) . ?
O9B C25B 1.423(3) . ?
O10A C26A 1.436(3) . ?
O10A C27A 1.423(3) . ?
O10B C26B 1.429(3) . ?
O10B C27B 1.406(3) . ?
O11A C18A 1.375(3) . ?
O11A C28A 1.428(3) . ?
O11B C18B 1.375(3) . ?
O11B C28B 1.433(3) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.369(3) . ?
N1A C15A 1.403(3) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.352(3) . ?
N1B C15B 1.425(3) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.375(3) . ?
N2A C2A 1.389(3) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.370(3) . ?
N2B C2B 1.392(3) . ?
N3A H3AA 0.8600 . ?
N3A C8A 1.372(3) . ?
N3A C16A 1.427(3) . ?
N3B H3B 0.8600 . ?
N3B C8B 1.360(3) . ?
N3B C16B 1.415(3) . ?
N4A H4A 0.8600 . ?
N4A C8A 1.395(3) . ?
N4A C9A 1.391(3) . ?
N4B H4B 0.8600 . ?
N4B C8B 1.373(3) . ?
N4B C9B 1.392(3) . ?
N5A C5A 1.454(3) . ?
N5B C5B 1.461(3) . ?
N6A C12A 1.466(3) . ?
N6B C12B 1.460(3) . ?
C2A C3A 1.401(3) . ?
C2A C7A 1.407(3) . ?
C2B C3B 1.394(3) . ?
C2B C7B 1.405(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.382(3) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.387(3) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.382(3) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.385(3) . ?
C5A C6A 1.388(3) . ?
C5B C6B 1.381(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.376(3) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.380(3) . ?
C7A H7A 0.9300 . ?
C7B H7B 0.9300 . ?
C9A C10A 1.394(3) . ?
C9A C14A 1.405(3) . ?
C9B C10B 1.399(3) . ?
C9B C14B 1.397(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.388(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.379(3) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.372(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.385(3) . ?
C12A C13A 1.386(3) . ?
C12B C13B 1.380(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.377(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.379(3) . ?
C14A H14A 0.9300 . ?
C14B H14B 0.9300 . ?
C15A C16A 1.394(3) . ?
C15A C20A 1.403(3) . ?
C15B C16B 1.398(3) . ?
C15B C20B 1.401(3) . ?
C16A C17A 1.398(3) . ?
C16B C17B 1.399(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.381(3) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.380(3) . ?
C18A C19A 1.407(3) . ?
C18B C19B 1.402(3) . ?
C19A C20A 1.381(3) . ?
C19B C20B 1.387(3) . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.506(3) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.500(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.500(4) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B C24B 1.508(4) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.506(4) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.492(4) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26B H26A 0.9700 . ?
C26B H26B 0.9700 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.514(3) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.503(3) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28B H28A 0.9700 . ?
C28B H28B 0.9700 . ?
O12 H12A 0.8497 . ?
O12 H12B 0.8500 . ?

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
O7A K1 O10B 162.06(5) . . ?
O7A K1 O11A 49.55(4) . . ?
O7A K1 C19A 21.83(5) . . ?
O7A K1 C26A 111.60(6) . . ?
O7B K1 O7A 83.24(5) . . ?
O7B K1 O10B 81.19(5) . . ?
O7B K1 O11A 90.40(4) . . ?
O7B K1 O11B 54.18(4) . . ?
O7B K1 C19A 66.93(5) . . ?
O7B K1 C26A 140.65(6) . . ?
O8A K1 O7A 57.33(4) . . ?
O8A K1 O7B 114.93(5) . . ?
O8A K1 O10B 138.53(5) . . ?
O8A K1 O11A 97.32(5) . . ?
O8A K1 O11B 161.62(5) . . ?
O8A K1 C19A 78.58(5) . . ?
O8A K1 C26A 103.29(6) . . ?
O8B K1 O7A 81.31(5) . . ?
O8B K1 O7B 58.20(4) . . ?
O8B K1 O8A 65.76(5) . . ?
O8B K1 O10B 97.86(5) . . ?
O8B K1 O11A 125.75(4) . . ?
O8B K1 O11B 110.39(5) . . ?
O8B K1 C19A 85.19(5) . . ?
O8B K1 C26A 156.02(6) . . ?
O9A K1 O7A 92.99(5) . . ?
O9A K1 O7B 175.37(5) . . ?
O9A K1 O8A 60.58(5) . . ?
O9A K1 O8B 118.67(5) . . ?
O9A K1 O9B 82.23(5) . . ?
O9A K1 O10B 102.94(5) . . ?
O9A K1 O11A 89.18(5) . . ?
O9A K1 O11B 129.76(5) . . ?
O9A K1 C19A 110.09(5) . . ?
O9A K1 C26A 43.47(6) . . ?
O9B K1 O7A 132.25(5) . . ?
O9B K1 O7B 98.30(5) . . ?
O9B K1 O8A 79.94(5) . . ?
O9B K1 O8B 60.80(5) . . ?
O9B K1 O10B 59.42(5) . . ?
O9B K1 O11A 171.25(5) . . ?
O9B K1 O11B 114.68(5) . . ?
O9B K1 C19A 145.02(5) . . ?
O9B K1 C26A 97.12(6) . . ?
O10A K1 O7A 101.04(5) . . ?
O10A K1 O7B 120.71(5) . . ?
O10A K1 O8A 116.47(5) . . ?
O10A K1 O8B 177.37(5) . . ?
O10A K1 O9A 62.58(5) . . ?
O10A K1 O9B 117.74(5) . . ?
O10A K1 O10B 79.54(5) . . ?
O10A K1 O11A 55.97(4) . . ?
O10A K1 O11B 67.96(5) . . ?
O10A K1 C19A 96.56(5) . . ?
O10A K1 C26A 23.73(6) . . ?
O10B K1 O11A 121.56(5) . . ?
O10B K1 C19A 140.39(5) . . ?
O10B K1 C26A 76.03(6) . . ?
O11A K1 C19A 40.58(4) . . ?
O11A K1 C26A 75.32(5) . . ?
O11B K1 O7A 104.72(4) . . ?
O11B K1 O10B 58.59(4) . . ?
O11B K1 O11A 69.82(4) . . ?
O11B K1 C19A 83.21(5) . . ?
O11B K1 C26A 86.50(6) . . ?
C26A K1 C19A 114.49(6) . . ?
C19A O7A K1 106.40(12) . . ?
C19A O7A C21A 119.80(17) . . ?
C21A O7A K1 108.23(12) . . ?
C19B O7B K1 120.79(12) . . ?
C19B O7B C21B 116.80(16) . . ?
C21B O7B K1 116.64(12) . . ?
C22A O8A K1 119.12(12) . . ?
C22A O8A C23A 113.88(18) . . ?
C23A O8A K1 111.29(14) . . ?
C22B O8B K1 118.37(13) . . ?
C22B O8B C23B 112.63(17) . . ?
C23B O8B K1 109.50(13) . . ?
C24A O9A K1 119.38(15) . . ?
C24A O9A C25A 113.0(2) . . ?
C25A O9A K1 116.85(15) . . ?
C24B O9B K1 118.43(13) . . ?
C25B O9B K1 113.47(14) . . ?
C25B O9B C24B 114.2(2) . . ?
C26A O10A K1 105.15(14) . . ?
C27A O10A K1 125.81(12) . . ?
C27A O10A C26A 114.01(18) . . ?
C26B O10B K1 116.31(14) . . ?
C27B O10B K1 116.45(13) . . ?
C27B O10B C26B 111.99(19) . . ?
C18A O11A K1 101.91(12) . . ?
C18A O11A C28A 118.84(17) . . ?
C28A O11A K1 107.86(12) . . ?
C18B O11B K1 120.97(12) . . ?
C18B O11B C28B 117.82(16) . . ?
C28B O11B K1 113.11(12) . . ?
C1A N1A H1A 116.0 . . ?
C1A N1A C15A 127.93(19) . . ?
C15A N1A H1A 116.0 . . ?
C1B N1B H1B 118.3 . . ?
C1B N1B C15B 123.38(17) . . ?
C15B N1B H1B 118.3 . . ?
C1A N2A H2A 116.2 . . ?
C1A N2A C2A 127.52(19) . . ?
C2A N2A H2A 116.2 . . ?
C1B N2B H2B 116.4 . . ?
C1B N2B C2B 127.26(18) . . ?
C2B N2B H2B 116.4 . . ?
C8A N3A H3AA 118.7 . . ?
C8A N3A C16A 122.68(18) . . ?
C16A N3A H3AA 118.7 . . ?
C8B N3B H3B 117.1 . . ?
C8B N3B C16B 125.75(17) . . ?
C16B N3B H3B 117.1 . . ?
C8A N4A H4A 116.4 . . ?
C9A N4A H4A 116.4 . . ?
C9A N4A C8A 127.14(18) . . ?
C8B N4B H4B 117.4 . . ?
C8B N4B C9B 125.20(17) . . ?
C9B N4B H4B 117.4 . . ?
O3A N5A O4A 123.19(19) . . ?
O3A N5A C5A 118.13(19) . . ?
O4A N5A C5A 118.68(19) . . ?
O3B N5B O4B 123.3(2) . . ?
O3B N5B C5B 118.7(2) . . ?
O4B N5B C5B 118.0(2) . . ?
O5A N6A O6A 123.6(2) . . ?
O5A N6A C12A 117.7(2) . . ?
O6A N6A C12A 118.71(19) . . ?
O5B N6B C12B 118.3(2) . . ?
O6B N6B O5B 123.3(2) . . ?
O6B N6B C12B 118.4(2) . . ?
O1A C1A N1A 124.3(2) . . ?
O1A C1A N2A 124.4(2) . . ?
N1A C1A N2A 111.37(19) . . ?
O1B C1B N1B 123.76(19) . . ?
O1B C1B N2B 122.9(2) . . ?
N1B C1B N2B 113.31(18) . . ?
N2A C2A C3A 124.3(2) . . ?
N2A C2A C7A 116.4(2) . . ?
C3A C2A C7A 119.3(2) . . ?
N2B C2B C3B 124.12(19) . . ?
N2B C2B C7B 116.1(2) . . ?
C3B C2B C7B 119.7(2) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A C2A 119.4(2) . . ?
C4A C3A H3A 120.3 . . ?
C2B C3B H3BA 119.9 . . ?
C4B C3B C2B 120.3(2) . . ?
C4B C3B H3BA 119.9 . . ?
C3A C4A H4AA 119.9 . . ?
C3A C4A C5A 120.2(2) . . ?
C5A C4A H4AA 119.9 . . ?
C3B C4B H4BA 120.7 . . ?
C5B C4B C3B 118.7(2) . . ?
C5B C4B H4BA 120.7 . . ?
C4A C5A N5A 119.8(2) . . ?
C4A C5A C6A 121.4(2) . . ?
C6A C5A N5A 118.7(2) . . ?
C4B C5B N5B 118.4(2) . . ?
C6B C5B N5B 119.4(2) . . ?
C6B C5B C4B 122.2(2) . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A C5A 118.6(2) . . ?
C7A C6A H6A 120.7 . . ?
C5B C6B H6B 120.4 . . ?
C7B C6B C5B 119.1(2) . . ?
C7B C6B H6B 120.4 . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A C2A 121.0(2) . . ?
C6A C7A H7A 119.5 . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0(2) . . ?
C6B C7B H7B 120.0 . . ?
O2A C8A N3A 123.9(2) . . ?
O2A C8A N4A 124.5(2) . . ?
N3A C8A N4A 111.60(18) . . ?
O2B C8B N3B 124.16(19) . . ?
O2B C8B N4B 123.25(19) . . ?
N3B C8B N4B 112.59(17) . . ?
N4A C9A C10A 124.6(2) . . ?
N4A C9A C14A 116.78(19) . . ?
C10A C9A C14A 118.6(2) . . ?
N4B C9B C10B 121.25(19) . . ?
N4B C9B C14B 118.89(19) . . ?
C14B C9B C10B 119.8(2) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.8(2) . . ?
C11A C10A H10A 120.1 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0(2) . . ?
C11B C10B H10B 120.0 . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.2(2) . . ?
C12A C11A H11A 119.9 . . ?
C10B C11B H11B 120.5 . . ?
C10B C11B C12B 118.9(2) . . ?
C12B C11B H11B 120.5 . . ?
C11A C12A N6A 119.1(2) . . ?
C11A C12A C13A 121.6(2) . . ?
C13A C12A N6A 119.3(2) . . ?
C11B C12B N6B 118.4(2) . . ?
C13B C12B N6B 119.3(2) . . ?
C13B C12B C11B 122.3(2) . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A C12A 118.3(2) . . ?
C14A C13A H13A 120.9 . . ?
C12B C13B H13B 120.7 . . ?
C14B C13B C12B 118.7(2) . . ?
C14B C13B H13B 120.7 . . ?
C9A C14A H14A 119.2 . . ?
C13A C14A C9A 121.6(2) . . ?
C13A C14A H14A 119.2 . . ?
C9B C14B H14B 119.8 . . ?
C13B C14B C9B 120.4(2) . . ?
C13B C14B H14B 119.8 . . ?
N1A C15A C20A 123.10(19) . . ?
C16A C15A N1A 117.42(19) . . ?
C16A C15A C20A 119.37(19) . . ?
C16B C15B N1B 123.34(19) . . ?
C16B C15B C20B 119.50(19) . . ?
C20B C15B N1B 117.14(18) . . ?
C15A C16A N3A 120.09(19) . . ?
C15A C16A C17A 120.5(2) . . ?
C17A C16A N3A 119.30(19) . . ?
C15B C16B N3B 123.93(19) . . ?
C15B C16B C17B 119.02(19) . . ?
C17B C16B N3B 116.94(18) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.23(19) . . ?
C18A C17A H17A 119.9 . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B C16B 121.18(19) . . ?
C18B C17B H17B 119.4 . . ?
O11A C18A C17A 126.28(19) . . ?
O11A C18A C19A 114.62(19) . . ?
C17A C18A C19A 119.1(2) . . ?
O11B C18B C17B 122.21(18) . . ?
O11B C18B C19B 117.43(18) . . ?
C17B C18B C19B 120.10(19) . . ?
O7A C19A K1 51.76(10) . . ?
O7A C19A C18A 113.39(18) . . ?
O7A C19A C20A 125.52(19) . . ?
C18A C19A K1 83.13(12) . . ?
C20A C19A K1 132.53(14) . . ?
C20A C19A C18A 121.1(2) . . ?
O7B C19B C18B 115.71(18) . . ?
O7B C19B C20B 125.28(19) . . ?
C20B C19B C18B 119.00(19) . . ?
C15A C20A H20A 120.2 . . ?
C19A C20A C15A 119.59(19) . . ?
C19A C20A H20A 120.2 . . ?
C15B C20B H20B 119.4 . . ?
C19B C20B C15B 121.14(19) . . ?
C19B C20B H20B 119.4 . . ?
O7A C21A H21C 110.7 . . ?
O7A C21A H21D 110.7 . . ?
O7A C21A C22A 105.13(18) . . ?
H21C C21A H21D 108.8 . . ?
C22A C21A H21C 110.7 . . ?
C22A C21A H21D 110.7 . . ?
O7B C21B H21A 110.1 . . ?
O7B C21B H21B 110.1 . . ?
O7B C21B C22B 107.94(18) . . ?
H21A C21B H21B 108.4 . . ?
C22B C21B H21A 110.1 . . ?
C22B C21B H21B 110.1 . . ?
O8A C22A C21A 107.73(18) . . ?
O8A C22A H22A 110.2 . . ?
O8A C22A H22B 110.2 . . ?
C21A C22A H22A 110.2 . . ?
C21A C22A H22B 110.2 . . ?
H22A C22A H22B 108.5 . . ?
O8B C22B C21B 109.37(19) . . ?
O8B C22B H22C 109.8 . . ?
O8B C22B H22D 109.8 . . ?
C21B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
O8A C23A H23C 109.0 . . ?
O8A C23A H23D 109.0 . . ?
O8A C23A C24A 113.1(2) . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A H23C 109.0 . . ?
C24A C23A H23D 109.0 . . ?
O8B C23B H23A 109.0 . . ?
O8B C23B H23B 109.0 . . ?
O8B C23B C24B 113.06(19) . . ?
H23A C23B H23B 107.8 . . ?
C24B C23B H23A 109.0 . . ?
C24B C23B H23B 109.0 . . ?
O9A C24A C23A 109.4(2) . . ?
O9A C24A H24A 109.8 . . ?
O9A C24A H24B 109.8 . . ?
C23A C24A H24A 109.8 . . ?
C23A C24A H24B 109.8 . . ?
H24A C24A H24B 108.2 . . ?
O9B C24B C23B 107.32(19) . . ?
O9B C24B H24C 110.3 . . ?
O9B C24B H24D 110.3 . . ?
C23B C24B H24C 110.3 . . ?
C23B C24B H24D 110.3 . . ?
H24C C24B H24D 108.5 . . ?
O9A C25A H25A 109.9 . . ?
O9A C25A H25B 109.9 . . ?
O9A C25A C26A 108.7(2) . . ?
H25A C25A H25B 108.3 . . ?
C26A C25A H25A 109.9 . . ?
C26A C25A H25B 109.9 . . ?
O9B C25B H25C 109.1 . . ?
O9B C25B H25D 109.1 . . ?
O9B C25B C26B 112.7(2) . . ?
H25C C25B H25D 107.8 . . ?
C26B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
K1 C26A H26C 79.3 . . ?
K1 C26A H26D 159.7 . . ?
O10A C26A K1 51.12(11) . . ?
O10A C26A C25A 113.1(2) . . ?
O10A C26A H26C 109.0 . . ?
O10A C26A H26D 109.0 . . ?
C25A C26A K1 85.70(14) . . ?
C25A C26A H26C 109.0 . . ?
C25A C26A H26D 109.0 . . ?
H26C C26A H26D 107.8 . . ?
O10B C26B C25B 108.0(2) . . ?
O10B C26B H26A 110.1 . . ?
O10B C26B H26B 110.1 . . ?
C25B C26B H26A 110.1 . . ?
C25B C26B H26B 110.1 . . ?
H26A C26B H26B 108.4 . . ?
O10A C27A H27A 110.0 . . ?
O10A C27A H27B 110.0 . . ?
O10A C27A C28A 108.32(17) . . ?
H27A C27A H27B 108.4 . . ?
C28A C27A H27A 110.0 . . ?
C28A C27A H27B 110.0 . . ?
O10B C27B H27C 110.0 . . ?
O10B C27B H27D 110.0 . . ?
O10B C27B C28B 108.4(2) . . ?
H27C C27B H27D 108.4 . . ?
C28B C27B H27C 110.0 . . ?
C28B C27B H27D 110.0 . . ?
O11A C28A C27A 106.36(18) . . ?
O11A C28A H28C 110.5 . . ?
O11A C28A H28D 110.5 . . ?
C27A C28A H28C 110.5 . . ?
C27A C28A H28D 110.5 . . ?
H28C C28A H28D 108.6 . . ?
O11B C28B C27B 110.07(18) . . ?
O11B C28B H28A 109.6 . . ?
O11B C28B H28B 109.6 . . ?
C27B C28B H28A 109.6 . . ?
C27B C28B H28B 109.6 . . ?
H28A C28B H28B 108.2 . . ?
H12A O12 H12B 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
K1 O7A C19A C18A 59.56(19) . . . . ?
K1 O7A C19A C20A -119.67(19) . . . . ?
K1 O7A C21A C22A -68.61(17) . . . . ?
K1 O7B C19B C18B -32.5(2) . . . . ?
K1 O7B C19B C20B 148.82(17) . . . . ?
K1 O7B C21B C22B 46.1(2) . . . . ?
K1 O8A C22A C21A -33.1(2) . . . . ?
K1 O8A C23A C24A -49.0(2) . . . . ?
K1 O8B C22B C21B 48.5(2) . . . . ?
K1 O8B C23B C24B 57.9(2) . . . . ?
K1 O9A C24A C23A -38.8(3) . . . . ?
K1 O9A C25A C26A 26.0(2) . . . . ?
K1 O9B C24B C23B 34.1(2) . . . . ?
K1 O9B C25B C26B 55.3(3) . . . . ?
K1 O10A C26A C25A 63.3(2) . . . . ?
K1 O10A C27A C28A 37.5(2) . . . . ?
K1 O10B C26B C25B 38.2(3) . . . . ?
K1 O10B C27B C28B -44.7(2) . . . . ?
K1 O11A C18A C17A 132.1(2) . . . . ?
K1 O11A C18A C19A -48.75(19) . . . . ?
K1 O11A C28A C27A 59.36(18) . . . . ?
K1 O11B C18B C17B -154.19(15) . . . . ?
K1 O11B C18B C19B 20.0(2) . . . . ?
K1 O11B C28B C27B -53.9(2) . . . . ?
K1 C19A C20A C15A 114.0(2) . . . . ?
O3A N5A C5A C4A 10.6(3) . . . . ?
O3A N5A C5A C6A -171.1(2) . . . . ?
O3B N5B C5B C4B -14.9(3) . . . . ?
O3B N5B C5B C6B 165.9(2) . . . . ?
O4A N5A C5A C4A -169.1(2) . . . . ?
O4A N5A C5A C6A 9.3(3) . . . . ?
O4B N5B C5B C4B 164.4(2) . . . . ?
O4B N5B C5B C6B -14.7(3) . . . . ?
O5A N6A C12A C11A -3.3(3) . . . . ?
O5A N6A C12A C13A 178.8(2) . . . . ?
O5B N6B C12B C11B 17.5(3) . . . . ?
O5B N6B C12B C13B -160.6(2) . . . . ?
O6A N6A C12A C11A 177.0(2) . . . . ?
O6A N6A C12A C13A -0.9(3) . . . . ?
O6B N6B C12B C11B -162.2(2) . . . . ?
O6B N6B C12B C13B 19.8(3) . . . . ?
O7A C19A C20A C15A -178.10(19) . . . . ?
O7A C21A C22A O8A 67.9(2) . . . . ?
O7B C19B C20B C15B 175.95(19) . . . . ?
O7B C21B C22B O8B -61.1(3) . . . . ?
O8A C23A C24A O9A 59.3(3) . . . . ?
O8B C23B C24B O9B -62.6(2) . . . . ?
O9A C25A C26A K1 -18.46(17) . . . . ?
O9A C25A C26A O10A -62.7(3) . . . . ?
O9B C25B C26B O10B -62.7(3) . . . . ?
O10A C27A C28A O11A -64.9(2) . . . . ?
O10B C27B C28B O11B 66.3(2) . . . . ?
O11A C18A C19A K1 40.60(16) . . . . ?
O11A C18A C19A O7A -2.4(3) . . . . ?
O11A C18A C19A C20A 176.86(19) . . . . ?
O11B C18B C19B O7B 7.8(3) . . . . ?
O11B C18B C19B C20B -173.40(18) . . . . ?
N1A C15A C16A N3A -2.8(3) . . . . ?
N1A C15A C16A C17A 173.26(19) . . . . ?
N1A C15A C20A C19A -175.28(19) . . . . ?
N1B C15B C16B N3B 4.3(3) . . . . ?
N1B C15B C16B C17B -179.51(19) . . . . ?
N1B C15B C20B C19B -178.84(19) . . . . ?
N2A C2A C3A C4A -179.7(2) . . . . ?
N2A C2A C7A C6A 179.8(2) . . . . ?
N2B C2B C3B C4B -177.3(2) . . . . ?
N2B C2B C7B C6B 178.6(2) . . . . ?
N3A C16A C17A C18A 177.85(19) . . . . ?
N3B C16B C17B C18B 176.15(18) . . . . ?
N4A C9A C10A C11A -178.0(2) . . . . ?
N4A C9A C14A C13A 179.1(2) . . . . ?
N4B C9B C10B C11B 177.7(2) . . . . ?
N4B C9B C14B C13B -178.7(2) . . . . ?
N5A C5A C6A C7A -178.5(2) . . . . ?
N5B C5B C6B C7B 179.2(2) . . . . ?
N6A C12A C13A C14A 177.4(2) . . . . ?
N6B C12B C13B C14B 178.4(2) . . . . ?
C1A N1A C15A C16A 169.0(2) . . . . ?
C1A N1A C15A C20A -14.9(3) . . . . ?
C1A N2A C2A C3A -20.5(4) . . . . ?
C1A N2A C2A C7A 160.5(2) . . . . ?
C1B N1B C15B C16B -57.4(3) . . . . ?
C1B N1B C15B C20B 124.5(2) . . . . ?
C1B N2B C2B C3B -21.1(4) . . . . ?
C1B N2B C2B C7B 161.2(2) . . . . ?
C2A N2A C1A O1A 8.1(4) . . . . ?
C2A N2A C1A N1A -172.1(2) . . . . ?
C2A C3A C4A C5A 0.4(4) . . . . ?
C2B N2B C1B O1B -0.8(4) . . . . ?
C2B N2B C1B N1B 178.6(2) . . . . ?
C2B C3B C4B C5B -1.1(3) . . . . ?
C3A C2A C7A C6A 0.7(3) . . . . ?
C3A C4A C5A N5A 178.4(2) . . . . ?
C3A C4A C5A C6A 0.1(4) . . . . ?
C3B C2B C7B C6B 0.8(3) . . . . ?
C3B C4B C5B N5B -178.2(2) . . . . ?
C3B C4B C5B C6B 1.0(3) . . . . ?
C4A C5A C6A C7A -0.2(3) . . . . ?
C4B C5B C6B C7B 0.1(4) . . . . ?
C5A C6A C7A C2A -0.2(3) . . . . ?
C5B C6B C7B C2B -0.9(3) . . . . ?
C7A C2A C3A C4A -0.8(4) . . . . ?
C7B C2B C3B C4B 0.3(3) . . . . ?
C8A N3A C16A C15A -70.0(3) . . . . ?
C8A N3A C16A C17A 113.9(2) . . . . ?
C8A N4A C9A C10A -17.9(4) . . . . ?
C8A N4A C9A C14A 163.5(2) . . . . ?
C8B N3B C16B C15B -52.3(3) . . . . ?
C8B N3B C16B C17B 131.5(2) . . . . ?
C8B N4B C9B C10B 35.9(3) . . . . ?
C8B N4B C9B C14B -147.5(2) . . . . ?
C9A N4A C8A O2A 10.3(4) . . . . ?
C9A N4A C8A N3A -170.3(2) . . . . ?
C9A C10A C11A C12A -1.5(4) . . . . ?
C9B N4B C8B O2B 7.5(4) . . . . ?
C9B N4B C8B N3B -172.1(2) . . . . ?
C9B C10B C11B C12B 0.5(3) . . . . ?
C10A C9A C14A C13A 0.4(4) . . . . ?
C10A C11A C12A N6A -176.4(2) . . . . ?
C10A C11A C12A C13A 1.5(4) . . . . ?
C10B C9B C14B C13B -2.0(4) . . . . ?
C10B C11B C12B N6B -179.2(2) . . . . ?
C10B C11B C12B C13B -1.3(4) . . . . ?
C11A C12A C13A C14A -0.4(4) . . . . ?
C11B C12B C13B C14B 0.4(4) . . . . ?
C12A C13A C14A C9A -0.5(4) . . . . ?
C12B C13B C14B C9B 1.2(4) . . . . ?
C14A C9A C10A C11A 0.6(3) . . . . ?
C14B C9B C10B C11B 1.1(4) . . . . ?
C15A N1A C1A O1A -6.1(4) . . . . ?
C15A N1A C1A N2A 174.1(2) . . . . ?
C15A C16A C17A C18A 1.8(3) . . . . ?
C15B N1B C1B O1B -12.2(3) . . . . ?
C15B N1B C1B N2B 168.37(19) . . . . ?
C15B C16B C17B C18B -0.3(3) . . . . ?
C16A N3A C8A O2A -3.3(3) . . . . ?
C16A N3A C8A N4A 177.30(19) . . . . ?
C16A C15A C20A C19A 0.7(3) . . . . ?
C16A C17A C18A O11A -179.2(2) . . . . ?
C16A C17A C18A C19A 1.7(3) . . . . ?
C16B N3B C8B O2B 1.2(4) . . . . ?
C16B N3B C8B N4B -179.2(2) . . . . ?
C16B C15B C20B C19B 3.0(3) . . . . ?
C16B C17B C18B O11B 174.60(18) . . . . ?
C16B C17B C18B C19B 0.6(3) . . . . ?
C17A C18A C19A K1 -140.19(19) . . . . ?
C17A C18A C19A O7A 176.80(19) . . . . ?
C17A C18A C19A C20A -3.9(3) . . . . ?
C17B C18B C19B O7B -177.88(18) . . . . ?
C17B C18B C19B C20B 0.9(3) . . . . ?
C18A O11A C28A C27A 174.51(18) . . . . ?
C18A C19A C20A C15A 2.7(3) . . . . ?
C18B O11B C28B C27B 95.2(2) . . . . ?
C18B C19B C20B C15B -2.7(3) . . . . ?
C19A O7A C21A C22A 169.29(18) . . . . ?
C19B O7B C21B C22B -160.42(19) . . . . ?
C20A C15A C16A N3A -179.03(19) . . . . ?
C20A C15A C16A C17A -3.0(3) . . . . ?
C20B C15B C16B N3B -177.64(19) . . . . ?
C20B C15B C16B C17B -1.5(3) . . . . ?
C21A O7A C19A K1 123.0(2) . . . . ?
C21A O7A C19A C18A -177.45(18) . . . . ?
C21A O7A C19A C20A 3.3(3) . . . . ?
C21B O7B C19B C18B 175.17(18) . . . . ?
C21B O7B C19B C20B -3.5(3) . . . . ?
C22A O8A C23A C24A 89.0(3) . . . . ?
C22B O8B C23B C24B -76.1(2) . . . . ?
C23A O8A C22A C21A -167.64(19) . . . . ?
C23B O8B C22B C21B 177.97(19) . . . . ?
C24A O9A C25A C26A 170.3(2) . . . . ?
C24B O9B C25B C26B -84.5(3) . . . . ?
C25A O9A C24A C23A 177.9(2) . . . . ?
C25B O9B C24B C23B 171.84(19) . . . . ?
C26A O10A C27A C28A 169.91(19) . . . . ?
C26B O10B C27B C28B 178.0(2) . . . . ?
C27A O10A C26A K1 -141.6(2) . . . . ?
C27A O10A C26A C25A -78.3(3) . . . . ?
C27B O10B C26B C25B 175.5(2) . . . . ?
C28A O11A C18A C17A 13.8(3) . . . . ?
C28A O11A C18A C19A -167.04(18) . . . . ?
C28B O11B C18B C17B 59.3(3) . . . . ?
C28B O11B C18B C19B -126.6(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 3 -11 0.1027 4.0000 3.0000 -11.0000 -0.1139 0.4484 0.8688
-6 1 9 0.0675 -6.0000 1.0000 9.0000 0.0449 -0.0427 -1.0328
1 -9 9 0.0779 1.0000 -9.0000 9.0000 0.2768 -0.9411 -0.2024
6 -7 -2 0.0932 6.0000 -7.0000 -2.0000 0.1552 -0.5959 0.7835
-6 7 2 0.0865 -6.0000 7.0000 2.0000 -0.1552 0.5959 -0.7835
-4 -5 -2 0.0633 -4.0000 -5.0000 -2.0000 0.9943 -0.0316 -0.3584
2 -5 -10 0.0999 2.0000 -5.0000 -10.0000 0.8011 0.0286 0.6321
1 9 -1 0.0427 1.0000 9.0000 -1.0000 -0.9073 0.5231 0.1196
1 -3 13 0.0591 1.0000 -3.0000 13.0000 -0.5070 -0.7542 -0.3789
-3 3 -11 0.0967 -3.0000 3.0000 -11.0000 0.6068 0.7615 0.0746
5 0 5 0.0359 5.0000 -0.0000 5.0000 -0.7802 -0.4290 0.3738
0 1 12 0.0513 -0.0000 1.0000 12.0000 -0.7321 -0.4343 -0.4681
5 4 2 0.0345 5.0000 4.0000 2.0000 -1.0020 -0.0716 0.4754

_olex2_date_sample_data_collection 21.5.2015
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_KBr
_database_code_depnum_ccdc_archive 'CCDC 1425265'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H60 K N12 O22, C3 H7 N O, Br'
_chemical_formula_sum            'C59 H67 Br K N13 O23'
_chemical_formula_weight         1445.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 N12 O22 K1 Br1'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9756(3)
_cell_length_b                   26.2676(5)
_cell_length_c                   16.2138(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.748(2)
_cell_angle_gamma                90
_cell_volume                     6319.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.1130
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.1436
_exptl_crystal_size_mid          0.0656
_exptl_crystal_size_min          0.0131
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20073
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   27.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega -117.00   -9.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   99.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   91.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  178.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   45.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  178.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   30.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   94.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -45.0000 -120.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1004664000
_diffrn_orient_matrix_UB_12      -0.0019714000
_diffrn_orient_matrix_UB_13      0.0363107000
_diffrn_orient_matrix_UB_21      -0.0201190000
_diffrn_orient_matrix_UB_22      0.0316371000
_diffrn_orient_matrix_UB_23      0.0753544000
_diffrn_orient_matrix_UB_31      -0.0169654000
_diffrn_orient_matrix_UB_32      -0.0493486000
_diffrn_orient_matrix_UB_33      0.0467953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8742
_reflns_number_total             11056
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.3647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21A(H21a,H21b), C21B(H21c,H21d), C22A(H22a,H22b), C22B(H22c,H22d), C23A(H23a,
 H23b), C23B(H23c,H23d), C24A(H24a,H24b), C24B(H24c,H24d), C25A(H25a,H25b),
 C25B(H25c,H25d), C26A(H26a,H26b), C26B(H26c,H26d), C27A(H27a,H27b), C27B(H27c,
 H27d), C28A(H28a,H28b), C28B(H28c,H28d)
2.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C3A(H3Aa), C3B(H3Ba), C4A(H4Aa), C4B(H4Ba), C6A(H6A), C6B(H6B),
 C7A(H7A), C7B(H7B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B), C29(H29)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.98610(5) 0.70729(3) 0.99182(4) 0.02531(16) Uani 1 1 d . . . . .
O1A O 0.64947(15) 0.58183(9) 0.64648(14) 0.0263(5) Uani 1 1 d . . . . .
O1B O 0.56035(15) 0.56714(9) 0.95790(15) 0.0300(5) Uani 1 1 d . . . . .
O2A O 0.56134(14) 0.81862(8) 0.76772(13) 0.0218(5) Uani 1 1 d . . . . .
O2B O 0.47909(15) 0.74895(9) 1.00719(14) 0.0283(5) Uani 1 1 d . . . . .
O3A O 0.41829(18) 0.36125(9) 0.51967(16) 0.0353(6) Uani 1 1 d . . . . .
O3B O 0.26519(19) 0.38031(10) 0.78422(18) 0.0418(7) Uani 1 1 d . . . . .
O4A O 0.28528(18) 0.38466(10) 0.54409(19) 0.0424(7) Uani 1 1 d . . . . .
O4B O 0.16634(19) 0.42856(11) 0.7122(2) 0.0486(8) Uani 1 1 d . . . . .
O5A O 0.23253(19) 1.00780(11) 0.54951(19) 0.0452(7) Uani 1 1 d . . . . .
O5B O 0.09922(17) 0.93252(10) 0.94062(18) 0.0401(6) Uani 1 1 d . . . . .
O6A O 0.30691(19) 1.03500(10) 0.66454(18) 0.0409(7) Uani 1 1 d . . . . .
O6B O 0.15595(19) 0.92114(11) 1.06970(18) 0.0448(7) Uani 1 1 d . . . . .
O7A O 0.87759(14) 0.65535(8) 0.85987(13) 0.0208(5) Uani 1 1 d . . . . .
O7B O 0.85366(15) 0.64836(9) 1.07994(15) 0.0284(5) Uani 1 1 d . . . . .
O8A O 1.04791(16) 0.61465(10) 0.84136(16) 0.0362(6) Uani 1 1 d . . . . .
O8B O 1.02871(15) 0.61844(10) 1.08727(15) 0.0298(5) Uani 1 1 d . . . . .
O9A O 1.13458(19) 0.70229(11) 0.89218(19) 0.0456(7) Uani 1 1 d . . . . .
O9B O 1.11469(17) 0.71030(10) 1.14025(16) 0.0341(6) Uani 1 1 d . . . . .
O10A O 1.04839(15) 0.79445(9) 0.91543(14) 0.0288(5) Uani 1 1 d . . . . .
O10B O 1.00985(16) 0.79593(10) 1.10225(15) 0.0325(6) Uani 1 1 d . . . . .
O11A O 0.87804(14) 0.75650(8) 0.86212(14) 0.0228(5) Uani 1 1 d . . . . .
O11B O 0.85207(15) 0.74391(9) 1.08556(16) 0.0303(5) Uani 1 1 d . . . . .
N1A N 0.58432(17) 0.65512(10) 0.68696(16) 0.0216(6) Uani 1 1 d . . . . .
H1A H 0.5344 0.6717 0.6802 0.026 Uiso 1 1 calc R . . . .
N1B N 0.55949(17) 0.64725(10) 0.90253(17) 0.0239(6) Uani 1 1 d . . . . .
H1B H 0.5319 0.6655 0.8630 0.029 Uiso 1 1 calc R . . . .
N2A N 0.49607(17) 0.58694(10) 0.64334(17) 0.0226(6) Uani 1 1 d . . . . .
H2A H 0.4537 0.6077 0.6514 0.027 Uiso 1 1 calc R . . . .
N2B N 0.44326(17) 0.59424(10) 0.86076(17) 0.0238(6) Uani 1 1 d . . . . .
H2B H 0.4212 0.6216 0.8370 0.029 Uiso 1 1 calc R . . . .
N3A N 0.59617(17) 0.76032(10) 0.67175(16) 0.0203(6) Uani 1 1 d . . . . .
H3A H 0.5812 0.7493 0.6218 0.024 Uiso 1 1 calc R . . . .
N3B N 0.56621(17) 0.75130(10) 0.90326(16) 0.0193(5) Uani 1 1 d . . . . .
H3B H 0.5699 0.7594 0.8524 0.023 Uiso 1 1 calc R . . . .
N4A N 0.49847(17) 0.82468(10) 0.63087(16) 0.0211(6) Uani 1 1 d . . . . .
H4A H 0.4965 0.8097 0.5835 0.025 Uiso 1 1 calc R . . . .
N4B N 0.43653(17) 0.79857(10) 0.89307(16) 0.0213(6) Uani 1 1 d . . . . .
H4B H 0.4442 0.8025 0.8418 0.026 Uiso 1 1 calc R . . . .
N5A N 0.3660(2) 0.39284(11) 0.54229(19) 0.0305(7) Uani 1 1 d . . . . .
N5B N 0.2361(2) 0.42214(12) 0.7610(2) 0.0324(7) Uani 1 1 d . . . . .
N6A N 0.2905(2) 1.00265(12) 0.6103(2) 0.0336(7) Uani 1 1 d . . . . .
N6B N 0.15640(19) 0.91479(11) 0.9947(2) 0.0317(7) Uani 1 1 d . . . . .
C1A C 0.5829(2) 0.60603(12) 0.65824(19) 0.0210(7) Uani 1 1 d . . . . .
C1B C 0.5253(2) 0.59976(12) 0.9112(2) 0.0228(7) Uani 1 1 d . . . . .
C2A C 0.4687(2) 0.53823(12) 0.61695(19) 0.0216(7) Uani 1 1 d . . . . .
C2B C 0.3920(2) 0.55037(13) 0.8435(2) 0.0232(7) Uani 1 1 d . . . . .
C3A C 0.5282(2) 0.49796(12) 0.6067(2) 0.0230(7) Uani 1 1 d . . . . .
H3AA H 0.5901 0.5031 0.6168 0.028 Uiso 1 1 calc R . . . .
C3B C 0.4140(2) 0.50300(13) 0.8787(2) 0.0266(7) Uani 1 1 d . . . . .
H3BA H 0.4634 0.4994 0.9196 0.032 Uiso 1 1 calc R . . . .
C4A C 0.4938(2) 0.45060(13) 0.5815(2) 0.0260(7) Uani 1 1 d . . . . .
H4AA H 0.5326 0.4240 0.5734 0.031 Uiso 1 1 calc R . . . .
C4B C 0.3615(2) 0.46125(13) 0.8522(2) 0.0286(8) Uani 1 1 d . . . . .
H4BA H 0.3763 0.4292 0.8745 0.034 Uiso 1 1 calc R . . . .
C5A C 0.4014(2) 0.44313(12) 0.5684(2) 0.0255(7) Uani 1 1 d . . . . .
C5B C 0.2873(2) 0.46716(13) 0.7927(2) 0.0267(7) Uani 1 1 d . . . . .
C6A C 0.3420(2) 0.48196(13) 0.5784(2) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.2801 0.4763 0.5695 0.034 Uiso 1 1 calc R . . . .
C6B C 0.2609(2) 0.51459(13) 0.7602(2) 0.0286(8) Uani 1 1 d . . . . .
H6B H 0.2090 0.5183 0.7221 0.034 Uiso 1 1 calc R . . . .
C7A C 0.3758(2) 0.52920(13) 0.6018(2) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.3361 0.5558 0.6076 0.031 Uiso 1 1 calc R . . . .
C7B C 0.3139(2) 0.55596(12) 0.7860(2) 0.0256(7) Uani 1 1 d . . . . .
H7B H 0.2977 0.5881 0.7650 0.031 Uiso 1 1 calc R . . . .
C8A C 0.5530(2) 0.80213(11) 0.69550(19) 0.0184(6) Uani 1 1 d . . . . .
C8B C 0.4936(2) 0.76533(12) 0.93920(19) 0.0190(6) Uani 1 1 d . . . . .
C9A C 0.4462(2) 0.86814(11) 0.63134(19) 0.0182(6) Uani 1 1 d . . . . .
C9B C 0.3677(2) 0.82651(12) 0.9207(2) 0.0210(7) Uani 1 1 d . . . . .
C10A C 0.4507(2) 0.90237(12) 0.6978(2) 0.0238(7) Uani 1 1 d . . . . .
H10A H 0.4886 0.8957 0.7470 0.029 Uiso 1 1 calc R . . . .
C10B C 0.3493(2) 0.82534(13) 1.0035(2) 0.0236(7) Uani 1 1 d . . . . .
H10B H 0.3835 0.8049 1.0426 0.028 Uiso 1 1 calc R . . . .
C11A C 0.3987(2) 0.94605(13) 0.6905(2) 0.0268(7) Uani 1 1 d . . . . .
H11A H 0.4017 0.9688 0.7347 0.032 Uiso 1 1 calc R . . . .
C11B C 0.2803(2) 0.85451(13) 1.0263(2) 0.0264(7) Uani 1 1 d . . . . .
H11B H 0.2681 0.8540 1.0810 0.032 Uiso 1 1 calc R . . . .
C12A C 0.3424(2) 0.95589(12) 0.6175(2) 0.0253(7) Uani 1 1 d . . . . .
C12B C 0.2289(2) 0.88483(13) 0.9675(2) 0.0259(7) Uani 1 1 d . . . . .
C13A C 0.3366(2) 0.92242(13) 0.5509(2) 0.0271(7) Uani 1 1 d . . . . .
H13A H 0.2988 0.9294 0.5018 0.032 Uiso 1 1 calc R . . . .
C13B C 0.2464(2) 0.88680(13) 0.8864(2) 0.0251(7) Uani 1 1 d . . . . .
H13B H 0.2118 0.9073 0.8477 0.030 Uiso 1 1 calc R . . . .
C14A C 0.3875(2) 0.87867(13) 0.5584(2) 0.0252(7) Uani 1 1 d . . . . .
H14A H 0.3829 0.8557 0.5144 0.030 Uiso 1 1 calc R . . . .
C14B C 0.3159(2) 0.85798(12) 0.8631(2) 0.0246(7) Uani 1 1 d . . . . .
H14B H 0.3284 0.8595 0.8085 0.030 Uiso 1 1 calc R . . . .
C15A C 0.6614(2) 0.68054(12) 0.72678(19) 0.0186(6) Uani 1 1 d . . . . .
C15B C 0.6340(2) 0.67024(12) 0.94992(19) 0.0210(7) Uani 1 1 d . . . . .
C16A C 0.6646(2) 0.73326(12) 0.72387(18) 0.0184(6) Uani 1 1 d . . . . .
C16B C 0.6365(2) 0.72305(12) 0.95045(19) 0.0186(6) Uani 1 1 d . . . . .
C17A C 0.7366(2) 0.75917(12) 0.76814(19) 0.0204(6) Uani 1 1 d . . . . .
H17A H 0.7382 0.7945 0.7660 0.024 Uiso 1 1 calc R . . . .
C17B C 0.7075(2) 0.74940(13) 0.9958(2) 0.0226(7) Uani 1 1 d . . . . .
H17B H 0.7077 0.7848 0.9964 0.027 Uiso 1 1 calc R . . . .
C18A C 0.8055(2) 0.73327(12) 0.81525(19) 0.0190(6) Uani 1 1 d . . . . .
C18B C 0.7775(2) 0.72271(13) 1.0398(2) 0.0231(7) Uani 1 1 d . . . . .
C19A C 0.8046(2) 0.67949(12) 0.81524(19) 0.0186(6) Uani 1 1 d . . . . .
C19B C 0.7780(2) 0.66969(13) 1.0369(2) 0.0227(7) Uani 1 1 d . . . . .
C20A C 0.7322(2) 0.65387(12) 0.77223(19) 0.0193(6) Uani 1 1 d . . . . .
H20A H 0.7306 0.6185 0.7736 0.023 Uiso 1 1 calc R . . . .
C20B C 0.7067(2) 0.64297(12) 0.9932(2) 0.0228(7) Uani 1 1 d . . . . .
H20B H 0.7070 0.6076 0.9925 0.027 Uiso 1 1 calc R . . . .
C21A C 0.8905(2) 0.60370(12) 0.8346(2) 0.0233(7) Uani 1 1 d . . . . .
H21A H 0.8871 0.6020 0.7745 0.028 Uiso 1 1 calc R . . . .
H21B H 0.8434 0.5822 0.8514 0.028 Uiso 1 1 calc R . . . .
C21B C 0.8722(2) 0.59598(12) 1.0689(2) 0.0274(7) Uani 1 1 d . . . . .
H21C H 0.8728 0.5884 1.0104 0.033 Uiso 1 1 calc R . . . .
H21D H 0.8269 0.5749 1.0897 0.033 Uiso 1 1 calc R . . . .
C22A C 0.9806(2) 0.58516(12) 0.8742(2) 0.0261(7) Uani 1 1 d . . . . .
H22A H 0.9862 0.5892 0.9341 0.031 Uiso 1 1 calc R . . . .
H22B H 0.9878 0.5494 0.8618 0.031 Uiso 1 1 calc R . . . .
C22B C 0.9640(2) 0.58640(14) 1.1180(2) 0.0312(8) Uani 1 1 d . . . . .
H22C H 0.9622 0.5934 1.1765 0.037 Uiso 1 1 calc R . . . .
H22D H 0.9807 0.5510 1.1125 0.037 Uiso 1 1 calc R . . . .
C23A C 1.1325(2) 0.61225(15) 0.8897(2) 0.0358(9) Uani 1 1 d . . . . .
H23A H 1.1646 0.5822 0.8755 0.043 Uiso 1 1 calc R . . . .
H23B H 1.1256 0.6105 0.9483 0.043 Uiso 1 1 calc R . . . .
C23B C 1.1131(2) 0.61970(15) 1.1408(2) 0.0332(8) Uani 1 1 d . . . . .
H23C H 1.1479 0.5895 1.1321 0.040 Uiso 1 1 calc R . . . .
H23D H 1.1026 0.6203 1.1985 0.040 Uiso 1 1 calc R . . . .
C24A C 1.1838(2) 0.65941(15) 0.8726(2) 0.0341(8) Uani 1 1 d . . . . .
H24A H 1.2426 0.6592 0.9061 0.041 Uiso 1 1 calc R . . . .
H24B H 1.1925 0.6604 0.8144 0.041 Uiso 1 1 calc R . . . .
C24B C 1.1650(2) 0.66722(15) 1.1214(3) 0.0361(9) Uani 1 1 d . . . . .
H24C H 1.2239 0.6676 1.1547 0.043 Uiso 1 1 calc R . . . .
H24D H 1.1732 0.6676 1.0631 0.043 Uiso 1 1 calc R . . . .
C25A C 1.1689(2) 0.74976(15) 0.8679(2) 0.0349(9) Uani 1 1 d . . . . .
H25A H 1.2019 0.7448 0.8209 0.042 Uiso 1 1 calc R . . . .
H25B H 1.2097 0.7641 0.9135 0.042 Uiso 1 1 calc R . . . .
C25B C 1.1548(2) 0.75721(15) 1.1212(2) 0.0346(8) Uani 1 1 d . . . . .
H25C H 1.1574 0.7596 1.0619 0.041 Uiso 1 1 calc R . . . .
H25D H 1.2156 0.7595 1.1503 0.041 Uiso 1 1 calc R . . . .
C26A C 1.0910(3) 0.78537(15) 0.8441(2) 0.0345(8) Uani 1 1 d . . . . .
H26A H 1.1124 0.8172 0.8235 0.041 Uiso 1 1 calc R . . . .
H26B H 1.0485 0.7703 0.8004 0.041 Uiso 1 1 calc R . . . .
C26B C 1.0979(2) 0.79909(15) 1.1484(2) 0.0341(8) Uani 1 1 d . . . . .
H26C H 1.0942 0.7960 1.2074 0.041 Uiso 1 1 calc R . . . .
H26D H 1.1248 0.8318 1.1387 0.041 Uiso 1 1 calc R . . . .
C27A C 0.9728(2) 0.82787(13) 0.9012(2) 0.0317(8) Uani 1 1 d . . . . .
H27A H 0.9927 0.8599 0.8802 0.038 Uiso 1 1 calc R . . . .
H27B H 0.9518 0.8347 0.9542 0.038 Uiso 1 1 calc R . . . .
C27B C 0.9406(2) 0.80956(15) 1.1494(2) 0.0328(8) Uani 1 1 d . . . . .
H27C H 0.9442 0.8456 1.1626 0.039 Uiso 1 1 calc R . . . .
H27D H 0.9468 0.7905 1.2010 0.039 Uiso 1 1 calc R . . . .
C28A C 0.8942(2) 0.80827(13) 0.8410(2) 0.0295(8) Uani 1 1 d . . . . .
H28A H 0.8410 0.8287 0.8449 0.035 Uiso 1 1 calc R . . . .
H28B H 0.9082 0.8103 0.7844 0.035 Uiso 1 1 calc R . . . .
C28B C 0.8521(2) 0.79759(13) 1.0979(2) 0.0297(8) Uani 1 1 d . . . . .
H28C H 0.8023 0.8076 1.1270 0.036 Uiso 1 1 calc R . . . .
H28D H 0.8467 0.8153 1.0450 0.036 Uiso 1 1 calc R . . . .
O12 O 0.8589(2) 0.48363(13) 0.7537(2) 0.0581(9) Uani 1 1 d . . . . .
N7 N 0.9085(2) 0.53010(12) 0.6491(2) 0.0413(8) Uani 1 1 d . . . . .
C29 C 0.8441(3) 0.51126(17) 0.6926(3) 0.0497(12) Uani 1 1 d . . . . .
H29 H 0.7845 0.5200 0.6744 0.060 Uiso 1 1 calc R . . . .
C30 C 0.8872(5) 0.5573(2) 0.5717(3) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.8966 0.5354 0.5262 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.9255 0.5866 0.5718 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.8254 0.5680 0.5654 0.128 Uiso 1 1 calc GR . . . .
C31 C 1.0011(3) 0.51603(18) 0.6731(3) 0.0475(11) Uani 1 1 d . . . . .
H31A H 1.0227 0.4980 0.6282 0.071 Uiso 1 1 calc GR . . . .
H31B H 1.0058 0.4946 0.7214 0.071 Uiso 1 1 calc GR . . . .
H31C H 1.0367 0.5461 0.6856 0.071 Uiso 1 1 calc GR . . . .
Br1 Br 0.38415(2) 0.69356(2) 0.73680(2) 0.02536(10) 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
K1 O7A 2.853(2) . ?
K1 O7B 3.022(2) . ?
K1 O8B 2.825(3) . ?
K1 O9A 2.923(3) . ?
K1 O9B 2.874(3) . ?
K1 O10A 2.821(2) . ?
K1 O10B 2.929(3) . ?
K1 O11A 2.792(2) . ?
K1 O11B 2.844(3) . ?
K1 C18B 3.344(3) . ?
K1 C24B 3.344(4) . ?
K1 C25B 3.328(4) . ?
O1A C1A 1.219(4) . ?
O1B C1B 1.215(4) . ?
O2A C8A 1.239(4) . ?
O2B C8B 1.230(4) . ?
O3A N5A 1.231(4) . ?
O3B N5B 1.222(4) . ?
O4A N5A 1.231(4) . ?
O4B N5B 1.234(4) . ?
O5A N6A 1.230(4) . ?
O5B N6B 1.232(4) . ?
O6A N6A 1.223(4) . ?
O6B N6B 1.228(4) . ?
O7A C19A 1.381(4) . ?
O7A C21A 1.438(4) . ?
O7B C19B 1.369(4) . ?
O7B C21B 1.419(4) . ?
O8A C22A 1.429(4) . ?
O8A C23A 1.398(4) . ?
O8B C22B 1.423(4) . ?
O8B C23B 1.434(4) . ?
O9A C24A 1.406(5) . ?
O9A C25A 1.425(4) . ?
O9B C24B 1.415(4) . ?
O9B C25B 1.423(4) . ?
O10A C26A 1.414(4) . ?
O10A C27A 1.426(4) . ?
O10B C26B 1.428(4) . ?
O10B C27B 1.414(4) . ?
O11A C18A 1.381(4) . ?
O11A C28A 1.431(4) . ?
O11B C18B 1.373(4) . ?
O11B C28B 1.424(4) . ?
N1A C1A 1.370(4) . ?
N1A C15A 1.413(4) . ?
N1B C1B 1.363(4) . ?
N1B C15B 1.404(4) . ?
N2A C1A 1.384(4) . ?
N2A C2A 1.393(4) . ?
N2B C1B 1.389(4) . ?
N2B C2B 1.392(4) . ?
N3A C8A 1.356(4) . ?
N3A C16A 1.427(4) . ?
N3B C8B 1.352(4) . ?
N3B C16B 1.424(4) . ?
N4A C8A 1.373(4) . ?
N4A C9A 1.385(4) . ?
N4B C8B 1.371(4) . ?
N4B C9B 1.388(4) . ?
N5A C5A 1.465(4) . ?
N5B C5B 1.464(4) . ?
N6A C12A 1.449(4) . ?
N6B C12B 1.457(4) . ?
C2A C3A 1.407(4) . ?
C2A C7A 1.400(5) . ?
C2B C3B 1.390(5) . ?
C2B C7B 1.401(5) . ?
C3A C4A 1.387(5) . ?
C3B C4B 1.383(5) . ?
C4A C5A 1.385(5) . ?
C4B C5B 1.379(5) . ?
C5A C6A 1.378(5) . ?
C5B C6B 1.389(5) . ?
C6A C7A 1.374(5) . ?
C6B C7B 1.378(5) . ?
C9A C10A 1.399(4) . ?
C9A C14A 1.403(5) . ?
C9B C10B 1.407(4) . ?
C9B C14B 1.401(5) . ?
C10A C11A 1.382(5) . ?
C10B C11B 1.376(5) . ?
C11A C12A 1.382(5) . ?
C11B C12B 1.392(5) . ?
C12A C13A 1.387(5) . ?
C12B C13B 1.377(5) . ?
C13A C14A 1.375(5) . ?
C13B C14B 1.380(5) . ?
C15A C16A 1.387(4) . ?
C15A C20A 1.395(4) . ?
C15B C16B 1.388(5) . ?
C15B C20B 1.409(4) . ?
C16A C17A 1.390(4) . ?
C16B C17B 1.393(4) . ?
C17A C18A 1.378(4) . ?
C17B C18B 1.377(5) . ?
C18A C19A 1.413(4) . ?
C18B C19B 1.393(5) . ?
C19A C20A 1.383(4) . ?
C19B C20B 1.389(5) . ?
C21A C22A 1.496(4) . ?
C21B C22B 1.514(5) . ?
C23A C24A 1.504(5) . ?
C23B C24B 1.525(5) . ?
C25A C26A 1.505(6) . ?
C25B C26B 1.493(5) . ?
C27A C28A 1.515(5) . ?
C27B C28B 1.502(5) . ?
O12 C29 1.225(6) . ?
N7 C29 1.362(6) . ?
N7 C30 1.443(6) . ?
N7 C31 1.437(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A K1 O7B 76.46(7) . . ?
O7A K1 O9A 87.87(8) . . ?
O7A K1 O9B 152.96(7) . . ?
O7A K1 O10B 148.02(7) . . ?
O7A K1 C18B 77.11(7) . . ?
O7A K1 C24B 130.36(8) . . ?
O7A K1 C25B 165.54(8) . . ?
O7B K1 C18B 42.18(7) . . ?
O7B K1 C24B 93.61(8) . . ?
O7B K1 C25B 113.23(8) . . ?
O8B K1 O7A 94.56(7) . . ?
O8B K1 O7B 55.40(6) . . ?
O8B K1 O9A 97.65(8) . . ?
O8B K1 O9B 59.17(7) . . ?
O8B K1 O10B 108.78(7) . . ?
O8B K1 O11B 96.33(7) . . ?
O8B K1 C18B 96.99(8) . . ?
O8B K1 C24B 45.02(8) . . ?
O8B K1 C25B 83.33(8) . . ?
O9A K1 O7B 146.61(7) . . ?
O9A K1 O10B 109.57(7) . . ?
O9A K1 C18B 159.77(9) . . ?
O9A K1 C24B 74.24(9) . . ?
O9A K1 C25B 78.28(9) . . ?
O9B K1 O7B 91.52(7) . . ?
O9B K1 O9A 89.44(8) . . ?
O9B K1 O10B 56.90(7) . . ?
O9B K1 C18B 110.09(8) . . ?
O9B K1 C24B 24.86(8) . . ?
O9B K1 C25B 25.18(8) . . ?
O10A K1 O7A 104.33(7) . . ?
O10A K1 O7B 154.18(7) . . ?
O10A K1 O8B 147.91(7) . . ?
O10A K1 O9A 58.16(8) . . ?
O10A K1 O9B 96.98(7) . . ?
O10A K1 O10B 66.62(7) . . ?
O10A K1 O11B 105.03(7) . . ?
O10A K1 C18B 112.24(8) . . ?
O10A K1 C24B 104.30(9) . . ?
O10A K1 C25B 71.89(8) . . ?
O10B K1 O7B 98.72(7) . . ?
O10B K1 C18B 78.57(7) . . ?
O10B K1 C24B 81.09(8) . . ?
O10B K1 C25B 44.12(8) . . ?
O11A K1 O7A 56.14(6) . . ?
O11A K1 O7B 104.04(7) . . ?
O11A K1 O8B 149.34(7) . . ?
O11A K1 O9A 90.65(8) . . ?
O11A K1 O9B 150.82(7) . . ?
O11A K1 O10A 59.07(7) . . ?
O11A K1 O10B 95.90(7) . . ?
O11A K1 O11B 82.35(7) . . ?
O11A K1 C18B 69.78(7) . . ?
O11A K1 C24B 162.36(8) . . ?
O11A K1 C25B 127.31(8) . . ?
O11B K1 O7A 101.00(7) . . ?
O11B K1 O7B 50.59(7) . . ?
O11B K1 O9A 162.78(8) . . ?
O11B K1 O9B 89.12(7) . . ?
O11B K1 O10B 56.00(7) . . ?
O11B K1 C18B 23.92(7) . . ?
O11B K1 C24B 109.51(8) . . ?
O11B K1 C25B 93.45(8) . . ?
C18B K1 C24B 125.90(9) . . ?
C25B K1 C18B 117.33(9) . . ?
C25B K1 C24B 41.59(9) . . ?
C19A O7A K1 120.25(18) . . ?
C19A O7A C21A 114.3(2) . . ?
C21A O7A K1 125.46(18) . . ?
C19B O7B K1 95.76(17) . . ?
C19B O7B C21B 119.7(3) . . ?
C21B O7B K1 106.56(18) . . ?
C23A O8A C22A 113.4(3) . . ?
C22B O8B K1 124.48(18) . . ?
C22B O8B C23B 112.8(3) . . ?
C23B O8B K1 115.4(2) . . ?
C24A O9A K1 128.5(2) . . ?
C24A O9A C25A 114.8(3) . . ?
C25A O9A K1 116.3(2) . . ?
C24B O9B K1 96.5(2) . . ?
C24B O9B C25B 113.2(3) . . ?
C25B O9B K1 95.6(2) . . ?
C26A O10A K1 115.8(2) . . ?
C26A O10A C27A 114.0(3) . . ?
C27A O10A K1 105.57(19) . . ?
C26B O10B K1 113.2(2) . . ?
C27B O10B K1 119.6(2) . . ?
C27B O10B C26B 113.3(3) . . ?
C18A O11A K1 122.88(18) . . ?
C18A O11A C28A 115.7(2) . . ?
C28A O11A K1 121.37(19) . . ?
C18B O11B K1 98.92(18) . . ?
C18B O11B C28B 117.5(3) . . ?
C28B O11B K1 115.1(2) . . ?
C1A N1A C15A 125.1(3) . . ?
C1B N1B C15B 128.3(3) . . ?
C1A N2A C2A 128.1(3) . . ?
C1B N2B C2B 128.7(3) . . ?
C8A N3A C16A 124.5(3) . . ?
C8B N3B C16B 119.3(3) . . ?
C8A N4A C9A 129.1(3) . . ?
C8B N4B C9B 126.6(3) . . ?
O3A N5A O4A 123.7(3) . . ?
O3A N5A C5A 118.3(3) . . ?
O4A N5A C5A 118.0(3) . . ?
O3B N5B O4B 123.7(3) . . ?
O3B N5B C5B 118.1(3) . . ?
O4B N5B C5B 118.2(3) . . ?
O5A N6A C12A 118.0(3) . . ?
O6A N6A O5A 123.4(3) . . ?
O6A N6A C12A 118.5(3) . . ?
O5B N6B C12B 117.6(3) . . ?
O6B N6B O5B 123.9(3) . . ?
O6B N6B C12B 118.5(3) . . ?
O1A C1A N1A 124.6(3) . . ?
O1A C1A N2A 123.6(3) . . ?
N1A C1A N2A 111.8(3) . . ?
O1B C1B N1B 125.0(3) . . ?
O1B C1B N2B 124.5(3) . . ?
N1B C1B N2B 110.5(3) . . ?
N2A C2A C3A 124.2(3) . . ?
N2A C2A C7A 117.0(3) . . ?
C7A C2A C3A 118.8(3) . . ?
N2B C2B C7B 115.8(3) . . ?
C3B C2B N2B 124.4(3) . . ?
C3B C2B C7B 119.8(3) . . ?
C4A C3A C2A 119.6(3) . . ?
C4B C3B C2B 119.3(3) . . ?
C5A C4A C3A 119.7(3) . . ?
C5B C4B C3B 119.9(3) . . ?
C4A C5A N5A 119.2(3) . . ?
C6A C5A N5A 119.1(3) . . ?
C6A C5A C4A 121.7(3) . . ?
C4B C5B N5B 119.3(3) . . ?
C4B C5B C6B 121.9(3) . . ?
C6B C5B N5B 118.9(3) . . ?
C7A C6A C5A 118.8(3) . . ?
C7B C6B C5B 118.0(3) . . ?
C6A C7A C2A 121.5(3) . . ?
C6B C7B C2B 121.0(3) . . ?
O2A C8A N3A 124.1(3) . . ?
O2A C8A N4A 123.0(3) . . ?
N3A C8A N4A 112.9(3) . . ?
O2B C8B N3B 122.7(3) . . ?
O2B C8B N4B 122.7(3) . . ?
N3B C8B N4B 114.6(3) . . ?
N4A C9A C10A 124.4(3) . . ?
N4A C9A C14A 116.6(3) . . ?
C10A C9A C14A 118.9(3) . . ?
N4B C9B C10B 123.1(3) . . ?
N4B C9B C14B 117.8(3) . . ?
C14B C9B C10B 119.1(3) . . ?
C11A C10A C9A 120.0(3) . . ?
C11B C10B C9B 119.7(3) . . ?
C10A C11A C12A 120.0(3) . . ?
C10B C11B C12B 120.0(3) . . ?
C11A C12A N6A 119.1(3) . . ?
C11A C12A C13A 121.0(3) . . ?
C13A C12A N6A 119.9(3) . . ?
C11B C12B N6B 117.9(3) . . ?
C13B C12B N6B 121.0(3) . . ?
C13B C12B C11B 121.1(3) . . ?
C14A C13A C12A 119.0(3) . . ?
C12B C13B C14B 119.2(3) . . ?
C13A C14A C9A 121.1(3) . . ?
C13B C14B C9B 120.8(3) . . ?
C16A C15A N1A 119.1(3) . . ?
C16A C15A C20A 119.5(3) . . ?
C20A C15A N1A 121.3(3) . . ?
N1B C15B C20B 123.9(3) . . ?
C16B C15B N1B 116.9(3) . . ?
C16B C15B C20B 119.1(3) . . ?
C15A C16A N3A 119.5(3) . . ?
C15A C16A C17A 120.0(3) . . ?
C17A C16A N3A 120.5(3) . . ?
C15B C16B N3B 120.0(3) . . ?
C15B C16B C17B 121.2(3) . . ?
C17B C16B N3B 118.8(3) . . ?
C18A C17A C16A 121.0(3) . . ?
C18B C17B C16B 119.6(3) . . ?
O11A C18A C19A 116.7(3) . . ?
C17A C18A O11A 124.2(3) . . ?
C17A C18A C19A 119.2(3) . . ?
O11B C18B K1 57.16(15) . . ?
O11B C18B C17B 125.5(3) . . ?
O11B C18B C19B 114.6(3) . . ?
C17B C18B K1 127.6(2) . . ?
C17B C18B C19B 119.9(3) . . ?
C19B C18B K1 82.08(18) . . ?
O7A C19A C18A 116.9(3) . . ?
O7A C19A C20A 123.5(3) . . ?
C20A C19A C18A 119.6(3) . . ?
O7B C19B K1 60.93(15) . . ?
O7B C19B C18B 113.5(3) . . ?
O7B C19B C20B 125.4(3) . . ?
C18B C19B K1 74.27(18) . . ?
C20B C19B K1 133.8(2) . . ?
C20B C19B C18B 121.0(3) . . ?
C19A C20A C15A 120.7(3) . . ?
C19B C20B C15B 119.1(3) . . ?
O7A C21A C22A 109.4(3) . . ?
O7B C21B C22B 105.9(3) . . ?
O8A C22A C21A 107.7(3) . . ?
O8B C22B C21B 109.3(3) . . ?
O8A C23A C24A 107.8(3) . . ?
O8B C23B C24B 109.0(3) . . ?
O9A C24A C23A 108.7(3) . . ?
O9B C24B K1 58.61(17) . . ?
O9B C24B C23B 108.0(3) . . ?
C23B C24B K1 90.0(2) . . ?
O9A C25A C26A 108.6(3) . . ?
O9B C25B K1 59.26(17) . . ?
O9B C25B C26B 107.5(3) . . ?
C26B C25B K1 93.5(2) . . ?
O10A C26A C25A 108.4(3) . . ?
O10B C26B C25B 109.0(3) . . ?
O10A C27A K1 51.22(15) . . ?
O10A C27A C28A 115.2(3) . . ?
C28A C27A K1 87.59(19) . . ?
O10B C27B C28B 107.7(3) . . ?
O11A C28A C27A 108.1(3) . . ?
O11B C28B C27B 105.6(3) . . ?
C29 N7 C30 122.8(4) . . ?
C29 N7 C31 119.4(4) . . ?
C31 N7 C30 117.0(4) . . ?
O12 C29 N7 124.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O7A C19A C18A 22.7(3) . . . . ?
K1 O7A C19A C20A -156.7(2) . . . . ?
K1 O7A C21A C22A -12.8(3) . . . . ?
K1 O7B C19B C18B -54.5(3) . . . . ?
K1 O7B C19B C20B 125.2(3) . . . . ?
K1 O7B C21B C22B 67.6(3) . . . . ?
K1 O8B C22B C21B 19.2(4) . . . . ?
K1 O8B C23B C24B -8.6(3) . . . . ?
K1 O9A C24A C23A 16.4(4) . . . . ?
K1 O9A C25A C26A -40.1(4) . . . . ?
K1 O9B C24B C23B -78.5(3) . . . . ?
K1 O9B C25B C26B 83.6(3) . . . . ?
K1 O10A C26A C25A -57.2(3) . . . . ?
K1 O10A C27A C28A -64.1(3) . . . . ?
K1 O10B C26B C25B 4.1(3) . . . . ?
K1 O10B C27B C28B -34.7(4) . . . . ?
K1 O11A C18A C17A 160.7(2) . . . . ?
K1 O11A C18A C19A -20.7(3) . . . . ?
K1 O11A C28A C27A -1.8(4) . . . . ?
K1 O11B C18B C17B -115.6(3) . . . . ?
K1 O11B C18B C19B 61.6(3) . . . . ?
K1 O11B C28B C27B -64.2(3) . . . . ?
K1 C18B C19B O7B 47.7(2) . . . . ?
K1 C18B C19B C20B -132.1(3) . . . . ?
K1 C19B C20B C15B -96.7(3) . . . . ?
K1 C25B C26B O10B -3.3(3) . . . . ?
K1 C27A C28A O11A 1.2(2) . . . . ?
O3A N5A C5A C4A -11.7(5) . . . . ?
O3A N5A C5A C6A 167.5(3) . . . . ?
O3B N5B C5B C4B -5.3(5) . . . . ?
O3B N5B C5B C6B 173.0(3) . . . . ?
O4A N5A C5A C4A 168.4(3) . . . . ?
O4A N5A C5A C6A -12.4(5) . . . . ?
O4B N5B C5B C4B 175.0(3) . . . . ?
O4B N5B C5B C6B -6.8(5) . . . . ?
O5A N6A C12A C11A -171.0(3) . . . . ?
O5A N6A C12A C13A 10.6(5) . . . . ?
O5B N6B C12B C11B -164.4(3) . . . . ?
O5B N6B C12B C13B 16.1(5) . . . . ?
O6A N6A C12A C11A 9.5(5) . . . . ?
O6A N6A C12A C13A -169.0(3) . . . . ?
O6B N6B C12B C11B 16.0(5) . . . . ?
O6B N6B C12B C13B -163.5(3) . . . . ?
O7A C19A C20A C15A -178.6(3) . . . . ?
O7A C21A C22A O8A -65.1(3) . . . . ?
O7B C19B C20B C15B -178.4(3) . . . . ?
O7B C21B C22B O8B -59.1(4) . . . . ?
O8A C23A C24A O9A 58.5(4) . . . . ?
O8B C23B C24B K1 6.6(3) . . . . ?
O8B C23B C24B O9B 63.4(4) . . . . ?
O9A C25A C26A O10A 63.7(4) . . . . ?
O9B C25B C26B O10B -62.1(4) . . . . ?
O10A C27A C28A O11A 45.8(4) . . . . ?
O10B C27B C28B O11B 62.6(4) . . . . ?
O11A C18A C19A O7A -2.0(4) . . . . ?
O11A C18A C19A C20A 177.5(3) . . . . ?
O11B C18B C19B K1 -48.2(2) . . . . ?
O11B C18B C19B O7B -0.6(4) . . . . ?
O11B C18B C19B C20B 179.7(3) . . . . ?
N1A C15A C16A N3A -8.4(4) . . . . ?
N1A C15A C16A C17A 174.9(3) . . . . ?
N1A C15A C20A C19A -175.9(3) . . . . ?
N1B C15B C16B N3B -1.0(4) . . . . ?
N1B C15B C16B C17B 179.8(3) . . . . ?
N1B C15B C20B C19B 178.7(3) . . . . ?
N2A C2A C3A C4A 178.9(3) . . . . ?
N2A C2A C7A C6A -177.7(3) . . . . ?
N2B C2B C3B C4B -175.2(3) . . . . ?
N2B C2B C7B C6B 175.9(3) . . . . ?
N3A C16A C17A C18A -176.6(3) . . . . ?
N3B C16B C17B C18B -178.0(3) . . . . ?
N4A C9A C10A C11A 176.7(3) . . . . ?
N4A C9A C14A C13A -176.2(3) . . . . ?
N4B C9B C10B C11B 179.4(3) . . . . ?
N4B C9B C14B C13B -180.0(3) . . . . ?
N5A C5A C6A C7A -179.1(3) . . . . ?
N5B C5B C6B C7B -175.0(3) . . . . ?
N6A C12A C13A C14A 178.9(3) . . . . ?
N6B C12B C13B C14B 179.8(3) . . . . ?
C1A N1A C15A C16A 154.9(3) . . . . ?
C1A N1A C15A C20A -28.2(5) . . . . ?
C1A N2A C2A C3A 5.1(5) . . . . ?
C1A N2A C2A C7A -176.4(3) . . . . ?
C1B N1B C15B C16B -157.0(3) . . . . ?
C1B N1B C15B C20B 25.8(5) . . . . ?
C1B N2B C2B C3B 3.1(5) . . . . ?
C1B N2B C2B C7B -176.4(3) . . . . ?
C2A N2A C1A O1A 3.0(5) . . . . ?
C2A N2A C1A N1A -177.4(3) . . . . ?
C2A C3A C4A C5A -1.4(5) . . . . ?
C2B N2B C1B O1B -10.2(5) . . . . ?
C2B N2B C1B N1B 171.4(3) . . . . ?
C2B C3B C4B C5B -1.3(5) . . . . ?
C3A C2A C7A C6A 0.9(5) . . . . ?
C3A C4A C5A N5A -179.6(3) . . . . ?
C3A C4A C5A C6A 1.2(5) . . . . ?
C3B C2B C7B C6B -3.6(5) . . . . ?
C3B C4B C5B N5B 175.7(3) . . . . ?
C3B C4B C5B C6B -2.5(5) . . . . ?
C4A C5A C6A C7A 0.1(5) . . . . ?
C4B C5B C6B C7B 3.2(5) . . . . ?
C5A C6A C7A C2A -1.2(5) . . . . ?
C5B C6B C7B C2B -0.1(5) . . . . ?
C7A C2A C3A C4A 0.4(5) . . . . ?
C7B C2B C3B C4B 4.2(5) . . . . ?
C8A N3A C16A C15A 134.2(3) . . . . ?
C8A N3A C16A C17A -49.1(4) . . . . ?
C8A N4A C9A C10A 10.7(5) . . . . ?
C8A N4A C9A C14A -171.7(3) . . . . ?
C8B N3B C16B C15B 90.6(4) . . . . ?
C8B N3B C16B C17B -90.2(3) . . . . ?
C8B N4B C9B C10B 2.3(5) . . . . ?
C8B N4B C9B C14B -179.1(3) . . . . ?
C9A N4A C8A O2A 1.5(5) . . . . ?
C9A N4A C8A N3A -178.5(3) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C9B N4B C8B O2B 14.5(5) . . . . ?
C9B N4B C8B N3B -166.6(3) . . . . ?
C9B C10B C11B C12B 0.3(5) . . . . ?
C10A C9A C14A C13A 1.6(5) . . . . ?
C10A C11A C12A N6A -178.2(3) . . . . ?
C10A C11A C12A C13A 0.2(5) . . . . ?
C10B C9B C14B C13B -1.3(5) . . . . ?
C10B C11B C12B N6B 179.7(3) . . . . ?
C10B C11B C12B C13B -0.8(5) . . . . ?
C11A C12A C13A C14A 0.5(5) . . . . ?
C11B C12B C13B C14B 0.3(5) . . . . ?
C12A C13A C14A C9A -1.4(5) . . . . ?
C12B C13B C14B C9B 0.8(5) . . . . ?
C14A C9A C10A C11A -0.9(5) . . . . ?
C14B C9B C10B C11B 0.8(5) . . . . ?
C15A N1A C1A O1A -17.0(5) . . . . ?
C15A N1A C1A N2A 163.5(3) . . . . ?
C15A C16A C17A C18A 0.1(4) . . . . ?
C15B N1B C1B O1B -7.6(5) . . . . ?
C15B N1B C1B N2B 170.8(3) . . . . ?
C15B C16B C17B C18B 1.2(5) . . . . ?
C16A N3A C8A O2A -7.8(5) . . . . ?
C16A N3A C8A N4A 172.3(3) . . . . ?
C16A C15A C20A C19A 1.0(4) . . . . ?
C16A C17A C18A O11A -178.6(3) . . . . ?
C16A C17A C18A C19A 2.8(4) . . . . ?
C16B N3B C8B O2B -10.3(5) . . . . ?
C16B N3B C8B N4B 170.8(3) . . . . ?
C16B C15B C20B C19B 1.5(5) . . . . ?
C16B C17B C18B K1 105.7(3) . . . . ?
C16B C17B C18B O11B 178.7(3) . . . . ?
C16B C17B C18B C19B 1.7(5) . . . . ?
C17A C18A C19A O7A 176.7(3) . . . . ?
C17A C18A C19A C20A -3.9(4) . . . . ?
C17B C18B C19B K1 129.1(3) . . . . ?
C17B C18B C19B O7B 176.8(3) . . . . ?
C17B C18B C19B C20B -2.9(5) . . . . ?
C18A O11A C28A C27A 177.3(3) . . . . ?
C18A C19A C20A C15A 2.0(4) . . . . ?
C18B O11B C28B C27B 179.9(3) . . . . ?
C18B C19B C20B C15B 1.3(5) . . . . ?
C19A O7A C21A C22A 168.4(3) . . . . ?
C19B O7B C21B C22B 174.4(3) . . . . ?
C20A C15A C16A N3A 174.7(3) . . . . ?
C20A C15A C16A C17A -2.0(4) . . . . ?
C20B C15B C16B N3B 176.4(3) . . . . ?
C20B C15B C16B C17B -2.8(5) . . . . ?
C21A O7A C19A C18A -158.4(3) . . . . ?
C21A O7A C19A C20A 22.2(4) . . . . ?
C21B O7B C19B K1 -112.8(3) . . . . ?
C21B O7B C19B C18B -167.3(3) . . . . ?
C21B O7B C19B C20B 12.4(5) . . . . ?
C22A O8A C23A C24A -155.9(3) . . . . ?
C22B O8B C23B C24B -160.1(3) . . . . ?
C23A O8A C22A C21A 161.9(3) . . . . ?
C23B O8B C22B C21B 167.7(3) . . . . ?
C24A O9A C25A C26A 146.7(3) . . . . ?
C24B O9B C25B K1 99.5(3) . . . . ?
C24B O9B C25B C26B -176.9(3) . . . . ?
C25A O9A C24A C23A -171.5(3) . . . . ?
C25B O9B C24B K1 -98.9(3) . . . . ?
C25B O9B C24B C23B -177.5(3) . . . . ?
C26A O10A C27A K1 128.2(3) . . . . ?
C26A O10A C27A C28A 64.1(4) . . . . ?
C26B O10B C27B C28B -172.2(3) . . . . ?
C27A O10A C26A C25A -180.0(3) . . . . ?
C27B O10B C26B C25B 144.3(3) . . . . ?
C28A O11A C18A C17A -18.4(4) . . . . ?
C28A O11A C18A C19A 160.2(3) . . . . ?
C28B O11B C18B K1 124.4(3) . . . . ?
C28B O11B C18B C17B 8.8(5) . . . . ?
C28B O11B C18B C19B -174.0(3) . . . . ?
C30 N7 C29 O12 172.2(4) . . . . ?
C31 N7 C29 O12 2.3(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -17 -1 0.0328 -0.9998 -16.9998 -1.0002 -0.1033 -0.5931 0.8091
1 17 1 0.0328 0.9998 16.9998 1.0002 0.1033 0.5931 -0.8091
3 0 -10 0.0686 2.9999 0.0001 -9.9999 -0.0617 -0.8139 -0.5188
-3 0 10 0.0686 -2.9999 -0.0001 9.9999 0.0617 0.8139 0.5188
9 -3 1 0.0066 9.0001 -2.9999 1.0001 0.9464 -0.2006 0.0421
-9 3 -1 0.0066 -9.0001 2.9999 -1.0001 -0.9464 0.2006 -0.0421

_olex2_date_sample_data_collection 5.2.2015
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_KI
_database_code_depnum_ccdc_archive 'CCDC 1425266'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H60 K N12 O22, I'
_chemical_formula_sum            'C56 H60 I K N12 O22'
_chemical_formula_weight         1419.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H28 N6 O12 K1 I1'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5513(4)
_cell_length_b                   25.3840(6)
_cell_length_c                   16.1619(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.677(2)
_cell_angle_gamma                90
_cell_volume                     6336.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8788
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.2690
_cell_measurement_theta_min      4.1080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.299
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.1819
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.028
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21888
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.734
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00  -17.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -37.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   33.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   15.0000   60.0000 122

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   89.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   99.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00  101.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -94.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00  100.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -94.0000  -30.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0988987000
_diffrn_orient_matrix_UB_12      -0.0050999000
_diffrn_orient_matrix_UB_13      -0.0014975000
_diffrn_orient_matrix_UB_21      -0.0069376000
_diffrn_orient_matrix_UB_22      -0.0187533000
_diffrn_orient_matrix_UB_23      -0.0912819000
_diffrn_orient_matrix_UB_31      0.0107000000
_diffrn_orient_matrix_UB_32      -0.0574613000
_diffrn_orient_matrix_UB_33      0.0297776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9271
_reflns_number_total             11106
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+21.6323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C25A(H25A,H25B),
 C25B(H25C,H25D), C26A(H26A,H26B), C26B(H26C,H26D), C27A(H27A,H27B), C27B(H27C,
 H27D), C28A(H28A,H28B), C28B(H28C,H28D)
2.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C4A(H4AA), C4B(H4BA), C5A(H5A), C5B(H5B), C7A(H7A), C7B(H7B),
 C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.49896(7) 0.68520(5) 0.55185(8) 0.0362(3) Uani 1 1 d . . . . .
O1A O 0.8546(2) 0.56931(15) 0.8647(3) 0.0392(9) Uani 1 1 d . . . . .
O1B O 0.9317(2) 0.56639(15) 0.5598(3) 0.0370(9) Uani 1 1 d . . . . .
O2A O 0.9030(2) 0.81914(14) 0.7677(2) 0.0292(8) Uani 1 1 d . . . . .
O2B O 0.9951(2) 0.75015(15) 0.5270(2) 0.0336(8) Uani 1 1 d . . . . .
O3A O 1.1239(4) 0.35859(17) 0.9647(3) 0.0585(13) Uani 1 1 d . . . . .
O3B O 1.2533(3) 0.38176(17) 0.6642(3) 0.0513(11) Uani 1 1 d . . . . .
O4A O 1.2476(3) 0.3995(2) 0.9732(4) 0.0723(16) Uani 1 1 d . . . . .
O4B O 1.3242(5) 0.4228(3) 0.7667(4) 0.108(3) Uani 1 1 d . . . . .
O5A O 1.1949(4) 1.0210(2) 0.8194(4) 0.0680(15) Uani 1 1 d . . . . .
O5B O 1.3539(4) 0.9036(3) 0.5001(5) 0.099(2) Uani 1 1 d . . . . .
O6A O 1.2608(3) 0.99686(18) 0.9383(4) 0.0582(13) Uani 1 1 d . . . . .
O6B O 1.3766(4) 0.9279(3) 0.6294(5) 0.113(3) Uani 1 1 d . . . . .
O7B O 0.6330(2) 0.64120(13) 0.4677(2) 0.0328(8) Uani 1 1 d . . . . .
O8B O 0.4722(2) 0.59975(17) 0.4345(3) 0.0406(9) Uani 1 1 d . . . . .
O9B O 0.3859(3) 0.69028(19) 0.3826(3) 0.0506(11) Uani 1 1 d . . . . .
O10B O 0.4626(3) 0.78252(18) 0.4511(3) 0.0442(10) Uani 1 1 d . . . . .
O11B O 0.6250(2) 0.74126(14) 0.4708(2) 0.0342(8) Uani 1 1 d . . . . .
O33 O 0.6101(2) 0.64254(14) 0.6902(3) 0.0373(9) Uani 1 1 d . . . . .
O36 O 0.4716(3) 0.58122(17) 0.6246(3) 0.0458(10) Uani 1 1 d . . . . .
O39 O 0.3405(3) 0.66020(18) 0.6136(3) 0.0464(10) Uani 1 1 d . . . . .
O42 O 0.4237(3) 0.74870(18) 0.6845(3) 0.0451(10) Uani 1 1 d . . . . .
O45 O 0.5971(2) 0.74632(14) 0.6881(2) 0.0352(8) Uani 1 1 d . . . . .
N1A N 0.8986(3) 0.65382(17) 0.8421(3) 0.0317(10) Uani 1 1 d . . . . .
H1A H 0.9427 0.6744 0.8499 0.038 Uiso 1 1 calc R . . . .
N1B N 0.9233(3) 0.64545(17) 0.6268(3) 0.0321(10) Uani 1 1 d . . . . .
H1B H 0.9483 0.6633 0.6680 0.038 Uiso 1 1 calc R . . . .
N2A N 0.9989(3) 0.59058(17) 0.8831(3) 0.0349(10) Uani 1 1 d . . . . .
H2A H 1.0340 0.6168 0.8832 0.042 Uiso 1 1 calc R . . . .
N2B N 1.0407(3) 0.59299(17) 0.6595(3) 0.0320(10) Uani 1 1 d . . . . .
H2B H 1.0575 0.6198 0.6897 0.038 Uiso 1 1 calc R . . . .
N3A N 0.8721(3) 0.76021(16) 0.8667(3) 0.0277(9) Uani 1 1 d . . . . .
H3A H 0.8858 0.7501 0.9173 0.033 Uiso 1 1 calc R . . . .
N3B N 0.9089(3) 0.75266(16) 0.6321(3) 0.0255(9) Uani 1 1 d . . . . .
H3B H 0.9048 0.7619 0.6827 0.031 Uiso 1 1 calc R . . . .
N4A N 0.9688(3) 0.82614(16) 0.9018(3) 0.0271(9) Uani 1 1 d . . . . .
H4A H 0.9691 0.8136 0.9512 0.033 Uiso 1 1 calc R . . . .
N4B N 1.0331(3) 0.80172(16) 0.6422(3) 0.0279(9) Uani 1 1 d . . . . .
H4B H 1.0175 0.8105 0.6896 0.034 Uiso 1 1 calc R . . . .
N5A N 1.1682(4) 0.3987(2) 0.9597(4) 0.0496(13) Uani 1 1 d . . . . .
N5B N 1.2647(4) 0.4196(2) 0.7095(4) 0.0559(15) Uani 1 1 d . . . . .
N6A N 1.2029(3) 0.9926(2) 0.8803(4) 0.0454(13) Uani 1 1 d . . . . .
N6B N 1.3350(4) 0.9044(3) 0.5716(5) 0.0712(19) Uani 1 1 d . . . . .
C1A C 0.9118(3) 0.6020(2) 0.8628(3) 0.0320(11) Uani 1 1 d . . . . .
C1B C 0.9623(3) 0.5986(2) 0.6105(3) 0.0306(11) Uani 1 1 d . . . . .
C2A C 0.9131(3) 0.80331(19) 0.8402(3) 0.0263(10) Uani 1 1 d . . . . .
C2B C 0.9799(3) 0.76700(19) 0.5953(3) 0.0253(10) Uani 1 1 d . . . . .
C3A C 1.0361(4) 0.5418(2) 0.9034(3) 0.0323(11) Uani 1 1 d . . . . .
C3B C 1.0963(3) 0.5495(2) 0.6663(3) 0.0298(11) Uani 1 1 d . . . . .
C4A C 0.9918(4) 0.4940(2) 0.8916(3) 0.0352(12) Uani 1 1 d . . . . .
H4AA H 0.9335 0.4935 0.8708 0.042 Uiso 1 1 calc R . . . .
C4B C 1.0939(3) 0.5089(2) 0.6083(3) 0.0323(11) Uani 1 1 d . . . . .
H4BA H 1.0549 0.5103 0.5602 0.039 Uiso 1 1 calc R . . . .
C5A C 1.0359(4) 0.4471(2) 0.9112(4) 0.0389(13) Uani 1 1 d . . . . .
H5A H 1.0070 0.4151 0.9048 0.047 Uiso 1 1 calc R . . . .
C5B C 1.1497(4) 0.4663(2) 0.6223(4) 0.0360(12) Uani 1 1 d . . . . .
H5B H 1.1478 0.4387 0.5842 0.043 Uiso 1 1 calc R . . . .
C6A C 1.1230(4) 0.4485(2) 0.9403(4) 0.0385(13) Uani 1 1 d . . . . .
C6B C 1.2077(4) 0.4655(2) 0.6930(4) 0.0386(13) Uani 1 1 d . . . . .
C7A C 1.1677(4) 0.4951(2) 0.9523(4) 0.0431(14) Uani 1 1 d . . . . .
H7A H 1.2263 0.4952 0.9724 0.052 Uiso 1 1 calc R . . . .
C7B C 1.2142(4) 0.5065(3) 0.7499(4) 0.0454(14) Uani 1 1 d . . . . .
H7B H 1.2555 0.5059 0.7964 0.054 Uiso 1 1 calc R . . . .
C8A C 1.1246(4) 0.5412(2) 0.9341(4) 0.0388(13) Uani 1 1 d . . . . .
H8A H 1.1544 0.5729 0.9422 0.047 Uiso 1 1 calc R . . . .
C8B C 1.1579(4) 0.5482(2) 0.7360(4) 0.0399(13) Uani 1 1 d . . . . .
H8B H 1.1610 0.5760 0.7737 0.048 Uiso 1 1 calc R . . . .
C9A C 1.0251(3) 0.86769(19) 0.8921(3) 0.0257(10) Uani 1 1 d . . . . .
C9B C 1.1089(3) 0.82414(19) 0.6216(3) 0.0275(10) Uani 1 1 d . . . . .
C10A C 1.0149(3) 0.9035(2) 0.8263(3) 0.0302(11) Uani 1 1 d . . . . .
H10A H 0.9689 0.8999 0.7845 0.036 Uiso 1 1 calc R . . . .
C10B C 1.1396(4) 0.8173(2) 0.5436(4) 0.0368(13) Uani 1 1 d . . . . .
H10B H 1.1108 0.7955 0.5033 0.044 Uiso 1 1 calc R . . . .
C11A C 1.0731(4) 0.9445(2) 0.8232(4) 0.0349(12) Uani 1 1 d . . . . .
H11A H 1.0667 0.9684 0.7792 0.042 Uiso 1 1 calc R . . . .
C11B C 1.2148(4) 0.8445(2) 0.5288(4) 0.0416(14) Uani 1 1 d . . . . .
H11B H 1.2367 0.8407 0.4780 0.050 Uiso 1 1 calc R . . . .
C12A C 1.1407(3) 0.9496(2) 0.8860(4) 0.0344(12) Uani 1 1 d . . . . .
C12B C 1.2565(4) 0.8769(3) 0.5895(4) 0.0475(16) Uani 1 1 d . . . . .
C13A C 1.1514(4) 0.9153(2) 0.9515(4) 0.0375(13) Uani 1 1 d . . . . .
H13A H 1.1971 0.9197 0.9934 0.045 Uiso 1 1 calc R . . . .
C13B C 1.2270(4) 0.8838(2) 0.6659(4) 0.0469(15) Uani 1 1 d . . . . .
H13B H 1.2558 0.9061 0.7055 0.056 Uiso 1 1 calc R . . . .
C14A C 1.0936(3) 0.8736(2) 0.9552(3) 0.0327(11) Uani 1 1 d . . . . .
H14A H 1.1007 0.8499 0.9994 0.039 Uiso 1 1 calc R . . . .
C14B C 1.1538(4) 0.8570(2) 0.6826(4) 0.0379(13) Uani 1 1 d . . . . .
H14B H 1.1339 0.8605 0.7344 0.046 Uiso 1 1 calc R . . . .
C15A C 0.8195(3) 0.6765(2) 0.8093(3) 0.0291(11) Uani 1 1 d . . . . .
C15B C 0.8481(3) 0.6680(2) 0.5849(3) 0.0275(10) Uani 1 1 d . . . . .
C16A C 0.8081(3) 0.7308(2) 0.8164(3) 0.0273(10) Uani 1 1 d . . . . .
C16B C 0.8419(3) 0.7227(2) 0.5876(3) 0.0269(10) Uani 1 1 d . . . . .
C17A C 0.7346(3) 0.7547(2) 0.7767(3) 0.0296(11) Uani 1 1 d . . . . .
H17A H 0.7283 0.7911 0.7797 0.036 Uiso 1 1 calc R . . . .
C17B C 0.7684(3) 0.74864(19) 0.5503(3) 0.0276(10) Uani 1 1 d . . . . .
H17B H 0.7650 0.7852 0.5522 0.033 Uiso 1 1 calc R . . . .
C18A C 0.6706(3) 0.7251(2) 0.7328(3) 0.0318(11) Uani 1 1 d . . . . .
C18B C 0.7007(3) 0.7198(2) 0.5105(3) 0.0286(11) Uani 1 1 d . . . . .
C19A C 0.6788(3) 0.6701(2) 0.7297(3) 0.0327(11) Uani 1 1 d . . . . .
C19B C 0.7055(3) 0.6643(2) 0.5079(3) 0.0291(11) Uani 1 1 d . . . . .
C20A C 0.7537(3) 0.6465(2) 0.7655(4) 0.0328(12) Uani 1 1 d . . . . .
H20A H 0.7606 0.6103 0.7604 0.039 Uiso 1 1 calc R . . . .
C20B C 0.7783(3) 0.6390(2) 0.5445(3) 0.0309(11) Uani 1 1 d . . . . .
H20B H 0.7815 0.6024 0.5426 0.037 Uiso 1 1 calc R . . . .
C21A C 0.6007(4) 0.5890(2) 0.7163(4) 0.0424(14) Uani 1 1 d . . . . .
H21A H 0.6264 0.5846 0.7735 0.051 Uiso 1 1 calc R . . . .
H21B H 0.6296 0.5654 0.6814 0.051 Uiso 1 1 calc R . . . .
C21B C 0.6232(4) 0.5853(2) 0.4722(4) 0.0346(12) Uani 1 1 d . . . . .
H21C H 0.6146 0.5746 0.5282 0.042 Uiso 1 1 calc R . . . .
H21D H 0.6743 0.5676 0.4566 0.042 Uiso 1 1 calc R . . . .
C22A C 0.5053(4) 0.5767(3) 0.7089(4) 0.0492(16) Uani 1 1 d . . . . .
H22A H 0.4964 0.5413 0.7287 0.059 Uiso 1 1 calc R . . . .
H22B H 0.4761 0.6012 0.7424 0.059 Uiso 1 1 calc R . . . .
C22B C 0.5455(4) 0.5719(2) 0.4123(4) 0.0418(14) Uani 1 1 d . . . . .
H22C H 0.5559 0.5813 0.3562 0.050 Uiso 1 1 calc R . . . .
H22D H 0.5347 0.5343 0.4136 0.050 Uiso 1 1 calc R . . . .
C23A C 0.3809(4) 0.5694(3) 0.6098(4) 0.0502(16) Uani 1 1 d . . . . .
H23A H 0.3710 0.5353 0.6339 0.060 Uiso 1 1 calc R . . . .
H23B H 0.3645 0.5669 0.5502 0.060 Uiso 1 1 calc R . . . .
C23B C 0.4011(4) 0.5992(3) 0.3707(4) 0.0445(14) Uani 1 1 d . . . . .
H23C H 0.3714 0.5655 0.3703 0.053 Uiso 1 1 calc R . . . .
H23D H 0.4214 0.6042 0.3167 0.053 Uiso 1 1 calc R . . . .
C24A C 0.3238(4) 0.6088(3) 0.6446(4) 0.0532(17) Uani 1 1 d . . . . .
H24A H 0.2636 0.5996 0.6287 0.064 Uiso 1 1 calc R . . . .
H24B H 0.3345 0.6087 0.7049 0.064 Uiso 1 1 calc R . . . .
C24B C 0.3410(4) 0.6425(3) 0.3876(4) 0.0525(17) Uani 1 1 d . . . . .
H24C H 0.2901 0.6419 0.3468 0.063 Uiso 1 1 calc R . . . .
H24D H 0.3228 0.6384 0.4426 0.063 Uiso 1 1 calc R . . . .
C25A C 0.2950(4) 0.6995(3) 0.6527(4) 0.0556(18) Uani 1 1 d . . . . .
H25A H 0.2942 0.6907 0.7110 0.067 Uiso 1 1 calc R . . . .
H25B H 0.2357 0.7011 0.6267 0.067 Uiso 1 1 calc R . . . .
C25B C 0.3359(4) 0.7349(3) 0.3961(4) 0.0514(16) Uani 1 1 d . . . . .
H25C H 0.3168 0.7332 0.4510 0.062 Uiso 1 1 calc R . . . .
H25D H 0.2851 0.7360 0.3552 0.062 Uiso 1 1 calc R . . . .
C26A C 0.3375(4) 0.7516(3) 0.6454(4) 0.0498(16) Uani 1 1 d . . . . .
H26A H 0.3373 0.7609 0.5871 0.060 Uiso 1 1 calc R . . . .
H26B H 0.3060 0.7786 0.6719 0.060 Uiso 1 1 calc R . . . .
C26B C 0.3891(4) 0.7835(3) 0.3891(4) 0.0485(16) Uani 1 1 d . . . . .
H26C H 0.4082 0.7852 0.3341 0.058 Uiso 1 1 calc R . . . .
H26D H 0.3543 0.8144 0.3966 0.058 Uiso 1 1 calc R . . . .
C27A C 0.4693(4) 0.7966(2) 0.6794(4) 0.0472(15) Uani 1 1 d . . . . .
H27A H 0.4388 0.8250 0.7036 0.057 Uiso 1 1 calc R . . . .
H27B H 0.4739 0.8052 0.6216 0.057 Uiso 1 1 calc R . . . .
C27B C 0.5328(4) 0.8112(2) 0.4239(4) 0.0459(15) Uani 1 1 d . . . . .
H27C H 0.5219 0.8487 0.4272 0.055 Uiso 1 1 calc R . . . .
H27D H 0.5385 0.8025 0.3663 0.055 Uiso 1 1 calc R . . . .
C28A C 0.5578(4) 0.7900(2) 0.7260(4) 0.0440(14) Uani 1 1 d . . . . .
H28A H 0.5918 0.8218 0.7218 0.053 Uiso 1 1 calc R . . . .
H28B H 0.5537 0.7829 0.7844 0.053 Uiso 1 1 calc R . . . .
C28B C 0.6147(4) 0.7973(2) 0.4779(4) 0.0451(15) Uani 1 1 d . . . . .
H28C H 0.6636 0.8156 0.4591 0.054 Uiso 1 1 calc R . . . .
H28D H 0.6104 0.8071 0.5353 0.054 Uiso 1 1 calc R . . . .
I1 I 1.10723(2) 0.70321(2) 0.80020(2) 0.03291(11) 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
K1 O7B 2.846(4) . ?
K1 O8B 2.879(4) . ?
K1 O9B 3.078(5) . ?
K1 O10B 2.977(5) . ?
K1 O11B 2.860(4) . ?
K1 O33 2.875(4) . ?
K1 O36 2.941(4) . ?
K1 O39 2.836(4) . ?
K1 O42 3.025(4) . ?
K1 O45 2.967(4) . ?
K1 C18B 3.399(5) . ?
K1 C19B 3.411(5) . ?
O1A C1A 1.220(6) . ?
O1B C1B 1.214(7) . ?
O2A C2A 1.232(6) . ?
O2B C2B 1.232(6) . ?
O3A N5A 1.237(7) . ?
O3B N5B 1.209(8) . ?
O4A N5A 1.229(8) . ?
O4B N5B 1.233(9) . ?
O5A N6A 1.216(8) . ?
O5B N6B 1.225(10) . ?
O6A N6A 1.226(7) . ?
O6B N6B 1.229(10) . ?
O7B C19B 1.366(6) . ?
O7B C21B 1.430(6) . ?
O8B C22B 1.423(7) . ?
O8B C23B 1.422(7) . ?
O9B C24B 1.406(8) . ?
O9B C25B 1.406(8) . ?
O10B C26B 1.430(7) . ?
O10B C27B 1.423(8) . ?
O11B C18B 1.386(6) . ?
O11B C28B 1.438(7) . ?
O33 C19A 1.371(6) . ?
O33 C21A 1.434(7) . ?
O36 C22A 1.406(8) . ?
O36 C23A 1.434(7) . ?
O39 C24A 1.431(8) . ?
O39 C25A 1.414(8) . ?
O42 C26A 1.416(7) . ?
O42 C27A 1.415(8) . ?
O45 C18A 1.388(6) . ?
O45 C28A 1.437(7) . ?
N1A C1A 1.367(7) . ?
N1A C15A 1.404(7) . ?
N1B C1B 1.374(7) . ?
N1B C15B 1.404(7) . ?
N2A C1A 1.387(7) . ?
N2A C3A 1.389(7) . ?
N2B C1B 1.382(7) . ?
N2B C3B 1.399(7) . ?
N3A C2A 1.360(6) . ?
N3A C16A 1.422(6) . ?
N3B C2B 1.363(6) . ?
N3B C16B 1.417(6) . ?
N4A C2A 1.370(6) . ?
N4A C9A 1.391(6) . ?
N4B C2B 1.375(6) . ?
N4B C9B 1.385(6) . ?
N5A C6A 1.463(7) . ?
N5B C6B 1.469(8) . ?
N6A C12A 1.469(7) . ?
N6B C12B 1.465(8) . ?
C3A C4A 1.398(8) . ?
C3A C8A 1.409(8) . ?
C3B C4B 1.390(8) . ?
C3B C8B 1.391(8) . ?
C4A C5A 1.391(8) . ?
C4B C5B 1.388(8) . ?
C5A C6A 1.381(9) . ?
C5B C6B 1.371(9) . ?
C6A C7A 1.373(9) . ?
C6B C7B 1.386(9) . ?
C7A C8A 1.364(8) . ?
C7B C8B 1.375(8) . ?
C9A C10A 1.393(7) . ?
C9A C14A 1.396(7) . ?
C9B C10B 1.409(8) . ?
C9B C14B 1.411(8) . ?
C10A C11A 1.385(8) . ?
C10B C11B 1.403(8) . ?
C11A C12A 1.380(8) . ?
C11B C12B 1.382(9) . ?
C12A C13A 1.365(9) . ?
C12B C13B 1.377(10) . ?
C13A C14A 1.395(8) . ?
C13B C14B 1.380(8) . ?
C15A C16A 1.396(7) . ?
C15A C20A 1.401(7) . ?
C15B C16B 1.393(7) . ?
C15B C20B 1.407(7) . ?
C16A C17A 1.386(7) . ?
C16B C17B 1.393(7) . ?
C17A C18A 1.376(7) . ?
C17B C18B 1.379(7) . ?
C18A C19A 1.403(8) . ?
C18B C19B 1.410(7) . ?
C19A C20A 1.376(8) . ?
C19B C20B 1.376(7) . ?
C21A C22A 1.507(8) . ?
C21B C22B 1.498(8) . ?
C23A C24A 1.490(10) . ?
C23B C24B 1.488(10) . ?
C25A C26A 1.490(10) . ?
C25B C26B 1.495(10) . ?
C27A C28A 1.499(9) . ?
C27B C28B 1.500(9) . ?

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
O7B K1 O8B 56.45(11) . . ?
O7B K1 O9B 88.06(12) . . ?
O7B K1 O10B 99.63(11) . . ?
O7B K1 O11B 52.94(10) . . ?
O7B K1 O33 79.43(12) . . ?
O7B K1 O36 89.27(12) . . ?
O7B K1 O42 155.96(12) . . ?
O7B K1 O45 102.59(11) . . ?
O7B K1 C18B 42.53(11) . . ?
O7B K1 C19B 23.04(11) . . ?
O8B K1 O9B 54.72(12) . . ?
O8B K1 O10B 105.14(12) . . ?
O8B K1 O36 64.58(12) . . ?
O8B K1 O42 146.10(12) . . ?
O8B K1 O45 154.85(11) . . ?
O8B K1 C18B 97.52(12) . . ?
O8B K1 C19B 79.23(12) . . ?
O9B K1 C18B 105.05(12) . . ?
O9B K1 C19B 106.02(13) . . ?
O10B K1 O9B 55.00(12) . . ?
O10B K1 O42 83.16(12) . . ?
O10B K1 C18B 78.42(12) . . ?
O10B K1 C19B 97.97(12) . . ?
O11B K1 O8B 97.32(11) . . ?
O11B K1 O9B 85.60(12) . . ?
O11B K1 O10B 55.48(11) . . ?
O11B K1 O33 99.30(11) . . ?
O11B K1 O36 140.23(12) . . ?
O11B K1 O42 113.70(12) . . ?
O11B K1 O45 76.07(11) . . ?
O11B K1 C18B 23.64(11) . . ?
O11B K1 C19B 43.10(11) . . ?
O33 K1 O8B 104.85(12) . . ?
O33 K1 O9B 159.55(13) . . ?
O33 K1 O10B 142.86(12) . . ?
O33 K1 O36 56.81(11) . . ?
O33 K1 O42 84.08(12) . . ?
O33 K1 O45 53.75(11) . . ?
O33 K1 C18B 76.39(12) . . ?
O33 K1 C19B 66.91(13) . . ?
O36 K1 O9B 107.38(12) . . ?
O36 K1 O10B 159.48(12) . . ?
O36 K1 O42 96.25(13) . . ?
O36 K1 O45 104.97(12) . . ?
O36 K1 C18B 119.36(12) . . ?
O36 K1 C19B 97.32(13) . . ?
O39 K1 O7B 142.64(13) . . ?
O39 K1 O8B 89.90(12) . . ?
O39 K1 O9B 83.81(13) . . ?
O39 K1 O10B 105.11(13) . . ?
O39 K1 O11B 160.46(13) . . ?
O39 K1 O33 96.33(13) . . ?
O39 K1 O36 59.07(13) . . ?
O39 K1 O42 56.35(13) . . ?
O39 K1 O45 104.39(12) . . ?
O39 K1 C18B 170.69(13) . . ?
O39 K1 C19B 156.39(14) . . ?
O42 K1 O9B 112.28(12) . . ?
O42 K1 C18B 116.38(13) . . ?
O42 K1 C19B 133.01(13) . . ?
O45 K1 O9B 146.01(12) . . ?
O45 K1 O10B 91.19(11) . . ?
O45 K1 O42 53.37(11) . . ?
O45 K1 C18B 66.68(12) . . ?
O45 K1 C19B 79.66(12) . . ?
C18B K1 C19B 23.91(12) . . ?
C19B O7B K1 102.3(3) . . ?
C19B O7B C21B 119.2(4) . . ?
C21B O7B K1 106.1(3) . . ?
C22B O8B K1 118.9(3) . . ?
C23B O8B K1 121.8(4) . . ?
C23B O8B C22B 112.9(5) . . ?
C24B O9B K1 98.6(4) . . ?
C25B O9B K1 99.5(4) . . ?
C25B O9B C24B 113.6(5) . . ?
C26B O10B K1 118.9(4) . . ?
C27B O10B K1 119.3(3) . . ?
C27B O10B C26B 110.8(5) . . ?
C18B O11B K1 100.5(3) . . ?
C18B O11B C28B 116.7(4) . . ?
C28B O11B K1 111.5(4) . . ?
C19A O33 K1 122.4(3) . . ?
C19A O33 C21A 116.6(4) . . ?
C21A O33 K1 120.8(3) . . ?
C22A O36 K1 113.9(3) . . ?
C22A O36 C23A 113.2(5) . . ?
C23A O36 K1 107.8(4) . . ?
C24A O39 K1 121.8(4) . . ?
C25A O39 K1 120.0(4) . . ?
C25A O39 C24A 111.5(5) . . ?
C26A O42 K1 97.8(3) . . ?
C27A O42 K1 100.3(3) . . ?
C27A O42 C26A 112.6(5) . . ?
C18A O45 K1 120.3(3) . . ?
C18A O45 C28A 116.3(4) . . ?
C28A O45 K1 120.8(3) . . ?
C1A N1A C15A 125.9(4) . . ?
C1B N1B C15B 128.4(5) . . ?
C1A N2A C3A 127.6(5) . . ?
C1B N2B C3B 128.5(5) . . ?
C2A N3A C16A 124.4(4) . . ?
C2B N3B C16B 120.5(4) . . ?
C2A N4A C9A 126.3(4) . . ?
C2B N4B C9B 127.3(4) . . ?
O3A N5A C6A 117.9(6) . . ?
O4A N5A O3A 123.8(5) . . ?
O4A N5A C6A 118.2(6) . . ?
O3B N5B O4B 123.5(6) . . ?
O3B N5B C6B 118.5(6) . . ?
O4B N5B C6B 117.9(6) . . ?
O5A N6A O6A 124.3(5) . . ?
O5A N6A C12A 119.1(5) . . ?
O6A N6A C12A 116.6(6) . . ?
O5B N6B O6B 124.3(7) . . ?
O5B N6B C12B 118.4(7) . . ?
O6B N6B C12B 117.3(7) . . ?
O1A C1A N1A 124.8(5) . . ?
O1A C1A N2A 123.2(5) . . ?
N1A C1A N2A 112.0(4) . . ?
O1B C1B N1B 124.4(5) . . ?
O1B C1B N2B 124.6(5) . . ?
N1B C1B N2B 111.0(5) . . ?
O2A C2A N3A 123.4(5) . . ?
O2A C2A N4A 123.5(5) . . ?
N3A C2A N4A 113.1(4) . . ?
O2B C2B N3B 123.2(4) . . ?
O2B C2B N4B 123.4(5) . . ?
N3B C2B N4B 113.4(4) . . ?
N2A C3A C4A 123.9(5) . . ?
N2A C3A C8A 117.1(5) . . ?
C4A C3A C8A 118.9(5) . . ?
C4B C3B N2B 124.3(5) . . ?
C4B C3B C8B 119.4(5) . . ?
C8B C3B N2B 116.3(5) . . ?
C5A C4A C3A 119.3(5) . . ?
C5B C4B C3B 120.0(5) . . ?
C6A C5A C4A 119.6(5) . . ?
C6B C5B C4B 119.0(6) . . ?
C5A C6A N5A 118.6(5) . . ?
C7A C6A N5A 119.4(5) . . ?
C7A C6A C5A 122.1(5) . . ?
C5B C6B N5B 119.2(6) . . ?
C5B C6B C7B 122.2(5) . . ?
C7B C6B N5B 118.7(6) . . ?
C8A C7A C6A 118.7(6) . . ?
C8B C7B C6B 118.3(6) . . ?
C7A C8A C3A 121.4(5) . . ?
C7B C8B C3B 121.0(6) . . ?
N4A C9A C10A 124.3(5) . . ?
N4A C9A C14A 115.8(5) . . ?
C10A C9A C14A 119.8(5) . . ?
N4B C9B C10B 123.4(5) . . ?
N4B C9B C14B 116.2(5) . . ?
C10B C9B C14B 120.4(5) . . ?
C11A C10A C9A 120.1(5) . . ?
C11B C10B C9B 117.9(6) . . ?
C12A C11A C10A 119.2(5) . . ?
C12B C11B C10B 120.2(6) . . ?
C11A C12A N6A 118.3(5) . . ?
C13A C12A N6A 120.1(5) . . ?
C13A C12A C11A 121.7(5) . . ?
C11B C12B N6B 118.4(7) . . ?
C13B C12B N6B 119.3(6) . . ?
C13B C12B C11B 122.3(5) . . ?
C12A C13A C14A 119.8(5) . . ?
C12B C13B C14B 118.7(6) . . ?
C13A C14A C9A 119.4(5) . . ?
C13B C14B C9B 120.5(6) . . ?
C16A C15A N1A 119.2(5) . . ?
C16A C15A C20A 119.1(5) . . ?
C20A C15A N1A 121.7(5) . . ?
N1B C15B C20B 124.4(5) . . ?
C16B C15B N1B 116.6(4) . . ?
C16B C15B C20B 118.9(5) . . ?
C15A C16A N3A 118.6(5) . . ?
C17A C16A N3A 121.3(5) . . ?
C17A C16A C15A 120.1(5) . . ?
C15B C16B N3B 120.1(5) . . ?
C15B C16B C17B 120.9(5) . . ?
C17B C16B N3B 118.9(4) . . ?
C18A C17A C16A 120.5(5) . . ?
C18B C17B C16B 119.6(5) . . ?
O45 C18A C19A 116.1(5) . . ?
C17A C18A O45 123.9(5) . . ?
C17A C18A C19A 119.9(5) . . ?
O11B C18B K1 55.8(2) . . ?
O11B C18B C19B 115.1(4) . . ?
C17B C18B K1 135.8(4) . . ?
C17B C18B O11B 124.6(5) . . ?
C17B C18B C19B 120.3(5) . . ?
C19B C18B K1 78.5(3) . . ?
O33 C19A C18A 117.1(5) . . ?
O33 C19A C20A 123.2(5) . . ?
C20A C19A C18A 119.6(5) . . ?
O7B C19B K1 54.6(2) . . ?
O7B C19B C18B 113.5(4) . . ?
O7B C19B C20B 126.6(5) . . ?
C18B C19B K1 77.6(3) . . ?
C20B C19B K1 137.0(4) . . ?
C20B C19B C18B 119.8(5) . . ?
C19A C20A C15A 120.6(5) . . ?
C19B C20B C15B 120.4(5) . . ?
O33 C21A C22A 107.8(5) . . ?
O7B C21B K1 50.9(2) . . ?
O7B C21B C22B 106.0(5) . . ?
C22B C21B K1 87.9(3) . . ?
O36 C22A C21A 108.2(5) . . ?
O8B C22B C21B 109.5(5) . . ?
O36 C23A C24A 114.5(6) . . ?
O8B C23B C24B 108.1(5) . . ?
O39 C24A C23A 109.8(5) . . ?
O9B C24B C23B 107.5(5) . . ?
O39 C25A C26A 110.0(5) . . ?
O9B C25B C26B 109.4(5) . . ?
O42 C26A K1 58.6(3) . . ?
O42 C26A C25A 108.8(5) . . ?
C25A C26A K1 87.3(4) . . ?
O10B C26B C25B 109.7(5) . . ?
O42 C27A C28A 108.2(5) . . ?
O10B C27B C28B 109.3(5) . . ?
O45 C28A C27A 106.4(5) . . ?
O11B C28B C27B 106.3(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
K1 O7B C19B C18B -53.3(5) . . . . ?
K1 O7B C19B C20B 126.1(5) . . . . ?
K1 O7B C21B C22B 73.7(4) . . . . ?
K1 O8B C22B C21B 13.7(6) . . . . ?
K1 O8B C23B C24B -10.2(6) . . . . ?
K1 O9B C24B C23B -76.6(5) . . . . ?
K1 O9B C25B C26B 76.5(5) . . . . ?
K1 O10B C26B C25B 8.0(6) . . . . ?
K1 O10B C27B C28B -20.9(6) . . . . ?
K1 O11B C18B C17B -125.8(5) . . . . ?
K1 O11B C18B C19B 54.3(5) . . . . ?
K1 O11B C28B C27B -70.3(6) . . . . ?
K1 O33 C19A C18A 31.6(7) . . . . ?
K1 O33 C19A C20A -148.2(4) . . . . ?
K1 O33 C21A C22A -38.7(6) . . . . ?
K1 O36 C22A C21A -57.4(6) . . . . ?
K1 O36 C23A C24A -58.1(6) . . . . ?
K1 O39 C24A C23A -21.8(7) . . . . ?
K1 O39 C25A C26A 6.4(7) . . . . ?
K1 O42 C26A C25A 74.5(5) . . . . ?
K1 O42 C27A C28A -79.7(5) . . . . ?
K1 O45 C18A C17A 158.2(4) . . . . ?
K1 O45 C18A C19A -20.3(6) . . . . ?
K1 O45 C28A C27A -3.3(7) . . . . ?
K1 C18B C19B O7B 42.0(4) . . . . ?
K1 C18B C19B C20B -137.5(5) . . . . ?
K1 C19B C20B C15B -104.3(6) . . . . ?
K1 C21B C22B O8B -9.8(4) . . . . ?
O3A N5A C6A C5A -13.6(9) . . . . ?
O3A N5A C6A C7A 165.7(6) . . . . ?
O3B N5B C6B C5B -6.8(9) . . . . ?
O3B N5B C6B C7B 172.9(6) . . . . ?
O4A N5A C6A C5A 169.0(6) . . . . ?
O4A N5A C6A C7A -11.6(9) . . . . ?
O4B N5B C6B C5B 170.0(7) . . . . ?
O4B N5B C6B C7B -10.2(10) . . . . ?
O5A N6A C12A C11A -2.9(8) . . . . ?
O5A N6A C12A C13A 176.1(6) . . . . ?
O5B N6B C12B C11B 10.2(11) . . . . ?
O5B N6B C12B C13B -170.3(8) . . . . ?
O6A N6A C12A C11A 178.0(5) . . . . ?
O6A N6A C12A C13A -3.0(7) . . . . ?
O6B N6B C12B C11B -171.6(8) . . . . ?
O6B N6B C12B C13B 7.9(11) . . . . ?
O7B C19B C20B C15B -179.2(5) . . . . ?
O7B C21B C22B O8B -58.0(6) . . . . ?
O8B C23B C24B O9B 63.1(6) . . . . ?
O9B C25B C26B O10B -61.2(7) . . . . ?
O10B C27B C28B O11B 58.3(7) . . . . ?
O11B C18B C19B K1 -43.3(4) . . . . ?
O11B C18B C19B O7B -1.3(7) . . . . ?
O11B C18B C19B C20B 179.2(5) . . . . ?
O33 C19A C20A C15A -176.1(5) . . . . ?
O33 C21A C22A O36 62.5(7) . . . . ?
O36 C23A C24A O39 55.3(7) . . . . ?
O39 C25A C26A K1 -4.5(5) . . . . ?
O39 C25A C26A O42 -60.0(7) . . . . ?
O42 C27A C28A O45 57.8(7) . . . . ?
O45 C18A C19A O33 -6.1(7) . . . . ?
O45 C18A C19A C20A 173.7(5) . . . . ?
N1A C15A C16A N3A -8.8(7) . . . . ?
N1A C15A C16A C17A 172.9(5) . . . . ?
N1A C15A C20A C19A -176.2(5) . . . . ?
N1B C15B C16B N3B -0.9(7) . . . . ?
N1B C15B C16B C17B -177.8(5) . . . . ?
N1B C15B C20B C19B 177.4(5) . . . . ?
N2A C3A C4A C5A 177.8(5) . . . . ?
N2A C3A C8A C7A -177.2(6) . . . . ?
N2B C3B C4B C5B -177.5(5) . . . . ?
N2B C3B C8B C7B 178.2(5) . . . . ?
N3A C16A C17A C18A -175.7(5) . . . . ?
N3B C16B C17B C18B -176.7(5) . . . . ?
N4A C9A C10A C11A 178.3(5) . . . . ?
N4A C9A C14A C13A -178.0(5) . . . . ?
N4B C9B C10B C11B 176.5(5) . . . . ?
N4B C9B C14B C13B -175.8(5) . . . . ?
N5A C6A C7A C8A -179.9(6) . . . . ?
N5B C6B C7B C8B -177.1(6) . . . . ?
N6A C12A C13A C14A -178.2(5) . . . . ?
N6B C12B C13B C14B -178.8(6) . . . . ?
C1A N1A C15A C16A 159.2(5) . . . . ?
C1A N1A C15A C20A -24.6(8) . . . . ?
C1A N2A C3A C4A 12.3(9) . . . . ?
C1A N2A C3A C8A -170.5(6) . . . . ?
C1B N1B C15B C16B -153.0(5) . . . . ?
C1B N1B C15B C20B 30.0(8) . . . . ?
C1B N2B C3B C4B 18.3(8) . . . . ?
C1B N2B C3B C8B -162.4(5) . . . . ?
C2A N3A C16A C15A 126.3(5) . . . . ?
C2A N3A C16A C17A -55.3(7) . . . . ?
C2A N4A C9A C10A 21.9(8) . . . . ?
C2A N4A C9A C14A -160.5(5) . . . . ?
C2B N3B C16B C15B 85.1(6) . . . . ?
C2B N3B C16B C17B -98.0(6) . . . . ?
C2B N4B C9B C10B 5.4(8) . . . . ?
C2B N4B C9B C14B -177.3(5) . . . . ?
C3A N2A C1A O1A 4.2(9) . . . . ?
C3A N2A C1A N1A -176.8(5) . . . . ?
C3A C4A C5A C6A -1.4(8) . . . . ?
C3B N2B C1B O1B -5.4(9) . . . . ?
C3B N2B C1B N1B 174.4(5) . . . . ?
C3B C4B C5B C6B -1.1(8) . . . . ?
C4A C3A C8A C7A 0.1(9) . . . . ?
C4A C5A C6A N5A -179.3(5) . . . . ?
C4A C5A C6A C7A 1.3(9) . . . . ?
C4B C3B C8B C7B -2.5(9) . . . . ?
C4B C5B C6B N5B 177.8(5) . . . . ?
C4B C5B C6B C7B -1.9(9) . . . . ?
C5A C6A C7A C8A -0.5(9) . . . . ?
C5B C6B C7B C8B 2.6(9) . . . . ?
C6A C7A C8A C3A -0.2(9) . . . . ?
C6B C7B C8B C3B -0.4(9) . . . . ?
C8A C3A C4A C5A 0.7(8) . . . . ?
C8B C3B C4B C5B 3.2(8) . . . . ?
C9A N4A C2A O2A -3.7(8) . . . . ?
C9A N4A C2A N3A 174.1(4) . . . . ?
C9A C10A C11A C12A -0.4(8) . . . . ?
C9B N4B C2B O2B 1.6(8) . . . . ?
C9B N4B C2B N3B -178.9(4) . . . . ?
C9B C10B C11B C12B -0.2(8) . . . . ?
C10A C9A C14A C13A -0.3(8) . . . . ?
C10A C11A C12A N6A 178.6(5) . . . . ?
C10A C11A C12A C13A -0.4(8) . . . . ?
C10B C9B C14B C13B 1.6(8) . . . . ?
C10B C11B C12B N6B 179.7(6) . . . . ?
C10B C11B C12B C13B 0.2(10) . . . . ?
C11A C12A C13A C14A 0.8(8) . . . . ?
C11B C12B C13B C14B 0.7(10) . . . . ?
C12A C13A C14A C9A -0.5(8) . . . . ?
C12B C13B C14B C9B -1.6(9) . . . . ?
C14A C9A C10A C11A 0.7(8) . . . . ?
C14B C9B C10B C11B -0.7(8) . . . . ?
C15A N1A C1A O1A -9.0(9) . . . . ?
C15A N1A C1A N2A 172.0(5) . . . . ?
C15A C16A C17A C18A 2.6(8) . . . . ?
C15B N1B C1B O1B -7.0(9) . . . . ?
C15B N1B C1B N2B 173.1(5) . . . . ?
C15B C16B C17B C18B 0.3(8) . . . . ?
C16A N3A C2A O2A -5.2(8) . . . . ?
C16A N3A C2A N4A 177.0(4) . . . . ?
C16A C15A C20A C19A 0.1(8) . . . . ?
C16A C17A C18A O45 -176.9(5) . . . . ?
C16A C17A C18A C19A 1.5(8) . . . . ?
C16B N3B C2B O2B -8.9(7) . . . . ?
C16B N3B C2B N4B 171.7(4) . . . . ?
C16B C15B C20B C19B 0.4(8) . . . . ?
C16B C17B C18B K1 106.1(5) . . . . ?
C16B C17B C18B O11B -179.5(5) . . . . ?
C16B C17B C18B C19B 0.4(8) . . . . ?
C17A C18A C19A O33 175.3(5) . . . . ?
C17A C18A C19A C20A -4.9(8) . . . . ?
C17B C18B C19B K1 136.8(5) . . . . ?
C17B C18B C19B O7B 178.9(5) . . . . ?
C17B C18B C19B C20B -0.6(8) . . . . ?
C18A O45 C28A C27A -165.3(5) . . . . ?
C18A C19A C20A C15A 4.1(8) . . . . ?
C18B O11B C28B C27B 174.9(5) . . . . ?
C18B C19B C20B C15B 0.2(8) . . . . ?
C19A O33 C21A C22A 146.8(5) . . . . ?
C19B O7B C21B K1 114.6(5) . . . . ?
C19B O7B C21B C22B -171.7(5) . . . . ?
C20A C15A C16A N3A 174.9(5) . . . . ?
C20A C15A C16A C17A -3.4(8) . . . . ?
C20B C15B C16B N3B 176.3(5) . . . . ?
C20B C15B C16B C17B -0.7(8) . . . . ?
C21A O33 C19A C18A -153.9(5) . . . . ?
C21A O33 C19A C20A 26.3(8) . . . . ?
C21B O7B C19B K1 -116.6(5) . . . . ?
C21B O7B C19B C18B -169.9(5) . . . . ?
C21B O7B C19B C20B 9.5(8) . . . . ?
C22A O36 C23A C24A 68.8(7) . . . . ?
C22B O8B C23B C24B -161.7(5) . . . . ?
C23A O36 C22A C21A 179.0(5) . . . . ?
C23B O8B C22B C21B 166.1(5) . . . . ?
C24A O39 C25A C26A 158.2(5) . . . . ?
C24B O9B C25B C26B -179.7(5) . . . . ?
C25A O39 C24A C23A -173.0(5) . . . . ?
C25B O9B C24B C23B 179.0(5) . . . . ?
C26A O42 C27A C28A 177.3(5) . . . . ?
C26B O10B C27B C28B -164.5(5) . . . . ?
C27A O42 C26A K1 104.6(5) . . . . ?
C27A O42 C26A C25A 179.2(5) . . . . ?
C27B O10B C26B C25B 151.8(5) . . . . ?
C28A O45 C18A C17A -39.7(7) . . . . ?
C28A O45 C18A C19A 141.8(5) . . . . ?
C28B O11B C18B K1 120.7(5) . . . . ?
C28B O11B C18B C17B -5.1(8) . . . . ?
C28B O11B C18B C19B 175.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 185.3 37.2 ?
2 0.500 0.500 0.000 185.3 37.2 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 -16 -2 0.0183 2.9995 -15.9997 -2.0000 -0.2121 0.4618 0.8919
4 3 -10 0.0969 4.0003 2.9993 -9.9999 -0.3959 0.8288 -0.4273
10 3 2 0.0066 10.0004 2.9990 2.0002 -1.0073 -0.3082 -0.0058
-10 -2 -2 0.0197 -10.0003 -1.9990 -2.0002 1.0022 0.2894 -0.0517
-2 16 0 0.0140 -1.9995 15.9996 0.0000 0.1161 -0.2862 -0.9407
2 -16 -1 0.0198 1.9995 -15.9996 -1.0000 -0.1147 0.3775 0.9110
-4 0 10 0.0763 -4.0002 0.0006 9.9999 0.3806 -0.8851 0.2549

_olex2_date_sample_data_collection 7.10.2014
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_RbF
_database_code_depnum_ccdc_archive 'CCDC 1425267'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C56 H60 N12 O22 Rb, 0.5(C4 H10 O), C0.5 H2.5 O, C H4 O, F'
_chemical_formula_sum            'C59.50 H71.50 F N12 O24.50 Rb'
_chemical_formula_weight         1451.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 N6 O10 Rb1 F1'
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'
F F 0.0727 0.0534 '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'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0458(3)
_cell_length_b                   15.7391(4)
_cell_length_c                   18.0442(4)
_cell_angle_alpha                83.6625(19)
_cell_angle_beta                 71.3472(18)
_cell_angle_gamma                65.190(2)
_cell_volume                     3429.30(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17687
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      4.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1509
_exptl_crystal_size_max          0.2507
_exptl_crystal_size_mid          0.2431
_exptl_crystal_size_min          0.1219
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22929
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -57.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176   37.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  125.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00    3.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  165.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   99.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega  106.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00  176.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00  105.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   99.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   98.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  114.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 77
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0794793000
_diffrn_orient_matrix_UB_12      0.0719470000
_diffrn_orient_matrix_UB_13      -0.0414275000
_diffrn_orient_matrix_UB_21      0.0056741000
_diffrn_orient_matrix_UB_22      -0.0801555000
_diffrn_orient_matrix_UB_23      -0.0454679000
_diffrn_orient_matrix_UB_31      -0.0986396000
_diffrn_orient_matrix_UB_32      -0.0059872000
_diffrn_orient_matrix_UB_33      0.0658980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11431
_reflns_number_total             12028
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+2.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6C-N6B = O6B-N6B
 1.22 with sigma of 0.02
 O5C-N6A
 1.21 with sigma of 0.005
 N6A-O5A
 1.21 with sigma of 0.02
 O5D-N6A
 1.21 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6C) = Uanis(O6B)
Uanis(O5A) = Uanis(N6A)
Uanis(O5D) = Uanis(N6A)
Uanis(O5C) = Uanis(N6A)
Uanis(N6A) = Uanis(O6A)
4. Others
 Fixed Sof: H25C(0.8) H25D(0.8) H25E(0.2) H25F(0.2) H27E(0.2) H27F(0.2)
 H27C(0.8) H27D(0.8) O5A(0.4) O6C(0.5) O10B(0.8) C26B(0.8) H26C(0.8) H26D(0.8)
 O5C(0.3) O6B(0.5) O10C(0.2) C26C(0.2) H26E(0.2) H26F(0.2) O5D(0.3) O14(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C25A(H25A,H25B),
 C25B(H25C,H25D), C25B(H25E,H25F), C26A(H26A,H26B), C27A(H27A,H27B), C27B(H27E,
 H27F), C27B(H27C,H27D), C28A(H28A,H28B), C28B(H28C,H28D), C26B(H26C,H26D),
 C26C(H26E,H26F), C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C4A(H4AA), C4B(H4BA), C5A(H5A), C5B(H5B), C7A(H7A), C7B(H7B),
 C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
5.d Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.67331(2) 0.19442(2) 0.43191(2) 0.02694(6) Uani 1 1 d . . . . .
O1A O 0.99477(13) 0.21493(12) 0.65327(8) 0.0402(3) Uani 1 1 d . . . . .
O1B O 0.79144(15) 0.48117(12) 0.69396(9) 0.0442(4) Uani 1 1 d . . . . .
O2A O 0.81925(12) -0.01651(11) 0.82951(8) 0.0429(4) Uani 1 1 d . . . . .
O2B O 0.48374(12) 0.24407(9) 0.88453(7) 0.0328(3) Uani 1 1 d . . . . .
O3A O 1.23422(15) 0.45223(13) 0.77733(11) 0.0537(4) Uani 1 1 d . . . . .
O3B O 1.08465(18) 0.68257(15) 0.79797(12) 0.0624(5) Uani 1 1 d . . . . .
O4A O 1.1862(2) 0.42402(19) 0.90052(12) 0.0774(7) Uani 1 1 d . . . . .
O4B O 1.0127(2) 0.68595(17) 0.92305(13) 0.0697(6) Uani 1 1 d . . . . .
O5B O 0.2414(2) 0.14974(17) 1.25847(12) 0.0772(7) Uani 1 1 d . . . . .
O6A O 0.53660(14) -0.10018(14) 1.24787(10) 0.0552(3) Uani 1 1 d . . . . .
O7A O 0.89485(11) 0.08861(9) 0.46965(7) 0.0291(3) Uani 1 1 d . . . . .
O7B O 0.69466(11) 0.33251(9) 0.52414(7) 0.0293(3) Uani 1 1 d . . . . .
O8A O 0.89344(11) 0.16411(10) 0.32456(7) 0.0322(3) Uani 1 1 d . . . . .
O8B O 0.63043(15) 0.39505(11) 0.38763(8) 0.0452(4) Uani 1 1 d . . . . .
O9A O 0.78532(13) 0.05286(11) 0.29542(9) 0.0401(3) Uani 1 1 d . . . . .
O9B O 0.51826(13) 0.30927(11) 0.34117(9) 0.0413(3) Uani 1 1 d . . . . .
O10A O 0.62386(14) 0.02620(11) 0.42900(9) 0.0399(3) Uani 1 1 d . . . . .
O11A O 0.74937(12) 0.02086(10) 0.52497(7) 0.0308(3) Uani 1 1 d . . . . .
O11B O 0.52290(12) 0.28949(12) 0.58953(8) 0.0391(3) Uani 1 1 d . . . . .
N1A N 0.85376(13) 0.17864(11) 0.73298(9) 0.0292(3) Uani 1 1 d . . . . .
H1A H 0.8139 0.1825 0.7809 0.035 Uiso 1 1 calc R . . . .
N1B N 0.67964(14) 0.41891(12) 0.78081(9) 0.0311(3) Uani 1 1 d . . . . .
H1B H 0.6553 0.4103 0.8299 0.037 Uiso 1 1 calc R . . . .
N2A N 0.93558(14) 0.24241(12) 0.78601(10) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.8921 0.2332 0.8289 0.039 Uiso 1 1 calc R . . . .
N2B N 0.76825(14) 0.48310(11) 0.82615(10) 0.0311(3) Uani 1 1 d . . . . .
H2B H 0.7355 0.4659 0.8702 0.037 Uiso 1 1 calc R . . . .
N3A N 0.69226(13) 0.11133(11) 0.79087(9) 0.0288(3) Uani 1 1 d . . . . .
H3A H 0.6313 0.1595 0.8075 0.035 Uiso 1 1 calc R . . . .
N3B N 0.49766(13) 0.38369(11) 0.84709(9) 0.0281(3) Uani 1 1 d . . . . .
H3B H 0.4763 0.4397 0.8641 0.034 Uiso 1 1 calc R . . . .
N4A N 0.64950(16) 0.06465(13) 0.91622(10) 0.0427(5) Uani 1 1 d . . . . .
H4A H 0.5910 0.1153 0.9207 0.051 Uiso 1 1 calc R . . . .
N4B N 0.45173(14) 0.35211(12) 0.97566(9) 0.0318(4) Uani 1 1 d . . . . .
H4B H 0.4569 0.4033 0.9816 0.038 Uiso 1 1 calc R . . . .
N5A N 1.18406(17) 0.42002(15) 0.83340(13) 0.0492(5) Uani 1 1 d . . . . .
N5B N 1.02310(19) 0.66523(15) 0.85647(14) 0.0499(5) Uani 1 1 d . . . . .
N6A N 0.62080(17) -0.13429(17) 1.19343(12) 0.0552(3) Uani 1 1 d D . . . .
N6B N 0.3082(2) 0.18097(15) 1.25271(11) 0.0560(6) Uani 1 1 d D . . . .
C1A C 0.93270(16) 0.21270(13) 0.71790(11) 0.0296(4) Uani 1 1 d . . . . .
C1B C 0.74994(16) 0.46253(13) 0.76054(11) 0.0301(4) Uani 1 1 d . . . . .
C2A C 0.72884(16) 0.04709(13) 0.84359(11) 0.0283(4) Uani 1 1 d . . . . .
C2B C 0.47786(15) 0.32075(14) 0.89995(10) 0.0278(4) Uani 1 1 d . . . . .
C3A C 1.00067(16) 0.28547(13) 0.79319(12) 0.0311(4) Uani 1 1 d . . . . .
C3B C 0.83342(17) 0.52831(13) 0.82915(12) 0.0321(4) Uani 1 1 d . . . . .
C4A C 1.05984(18) 0.32221(15) 0.73056(13) 0.0358(4) Uani 1 1 d . . . . .
H4AA H 1.0596 0.3163 0.6799 0.043 Uiso 1 1 calc R . . . .
C4B C 0.88644(19) 0.56770(15) 0.76448(13) 0.0373(5) Uani 1 1 d . . . . .
H4BA H 0.8793 0.5643 0.7155 0.045 Uiso 1 1 calc R . . . .
C5A C 1.11855(18) 0.36727(15) 0.74442(13) 0.0387(5) Uani 1 1 d . . . . .
H5A H 1.1573 0.3926 0.7032 0.046 Uiso 1 1 calc R . . . .
C5B C 0.94926(19) 0.61160(15) 0.77374(14) 0.0406(5) Uani 1 1 d . . . . .
H5B H 0.9851 0.6372 0.7310 0.049 Uiso 1 1 calc R . . . .
C6A C 1.11938(18) 0.37459(15) 0.81983(14) 0.0388(5) Uani 1 1 d . . . . .
C6B C 0.95832(19) 0.61710(15) 0.84702(14) 0.0402(5) Uani 1 1 d . . . . .
C7A C 1.06156(19) 0.33883(16) 0.88259(13) 0.0391(5) Uani 1 1 d . . . . .
H7A H 1.0628 0.3446 0.9330 0.047 Uiso 1 1 calc R . . . .
C7B C 0.90689(19) 0.57899(15) 0.91164(13) 0.0388(5) Uani 1 1 d . . . . .
H7B H 0.9139 0.5833 0.9605 0.047 Uiso 1 1 calc R . . . .
C8A C 1.00232(17) 0.29470(14) 0.86911(12) 0.0345(4) Uani 1 1 d . . . . .
H8A H 0.9628 0.2706 0.9109 0.041 Uiso 1 1 calc R . . . .
C8B C 0.84489(18) 0.53446(14) 0.90240(12) 0.0339(4) Uani 1 1 d . . . . .
H8B H 0.8103 0.5082 0.9454 0.041 Uiso 1 1 calc R . . . .
C9A C 0.65209(19) 0.01117(14) 0.98268(11) 0.0359(5) Uani 1 1 d . . . . .
C9B C 0.41750(17) 0.30617(14) 1.04307(11) 0.0308(4) Uani 1 1 d . . . . .
C10A C 0.5563(3) 0.0419(2) 1.04573(16) 0.0920(15) Uani 1 1 d . . . . .
H10A H 0.4968 0.0962 1.0411 0.110 Uiso 1 1 calc R . . . .
C10B C 0.34756(17) 0.26204(14) 1.04850(12) 0.0325(4) Uani 1 1 d . . . . .
H10B H 0.3255 0.2598 1.0056 0.039 Uiso 1 1 calc R . . . .
C11A C 0.5466(3) -0.00507(18) 1.11438(14) 0.0670(9) Uani 1 1 d . . . . .
H11A H 0.4818 0.0170 1.1558 0.080 Uiso 1 1 calc R . . . .
C11B C 0.31125(18) 0.22167(14) 1.11769(12) 0.0364(5) Uani 1 1 d . . . . .
H11B H 0.2634 0.1933 1.1222 0.044 Uiso 1 1 calc R . . . .
C12A C 0.63296(18) -0.08399(15) 1.12071(12) 0.0352(4) Uani 1 1 d . . . . .
C12B C 0.3471(2) 0.22405(15) 1.17993(12) 0.0412(5) Uani 1 1 d . . . . .
C13A C 0.72832(19) -0.1174(2) 1.05899(15) 0.0534(7) Uani 1 1 d . . . . .
H13A H 0.7864 -0.1727 1.0639 0.064 Uiso 1 1 calc R . . . .
C13B C 0.4168(2) 0.26636(17) 1.17578(12) 0.0460(6) Uani 1 1 d . . . . .
H13B H 0.4401 0.2667 1.2185 0.055 Uiso 1 1 calc R . . . .
C14A C 0.73895(17) -0.06999(16) 0.98988(12) 0.0359(5) Uani 1 1 d . . . . .
H14A H 0.8040 -0.0926 0.9487 0.043 Uiso 1 1 calc R . . . .
C14B C 0.4517(2) 0.30831(16) 1.10716(11) 0.0390(5) Uani 1 1 d . . . . .
H14B H 0.4979 0.3380 1.1037 0.047 Uiso 1 1 calc R . . . .
C15A C 0.82997(15) 0.13804(13) 0.67936(11) 0.0267(4) Uani 1 1 d . . . . .
C15B C 0.64230(15) 0.38645(13) 0.73094(11) 0.0267(4) Uani 1 1 d . . . . .
C16A C 0.75052(15) 0.10229(13) 0.70915(10) 0.0267(4) Uani 1 1 d . . . . .
C16B C 0.55121(15) 0.36470(13) 0.76515(10) 0.0260(4) Uani 1 1 d . . . . .
C17A C 0.72171(15) 0.06216(13) 0.65950(11) 0.0274(4) Uani 1 1 d . . . . .
H17A H 0.6688 0.0380 0.6802 0.033 Uiso 1 1 calc R . . . .
C17B C 0.51177(16) 0.32945(13) 0.72001(11) 0.0281(4) Uani 1 1 d . . . . .
H17B H 0.4531 0.3126 0.7439 0.034 Uiso 1 1 calc R . . . .
C18A C 0.77136(15) 0.05805(13) 0.57953(11) 0.0264(4) Uani 1 1 d . . . . .
C18B C 0.55948(16) 0.31912(14) 0.63930(11) 0.0284(4) Uani 1 1 d . . . . .
C19A C 0.85152(15) 0.09453(13) 0.54930(10) 0.0262(4) Uani 1 1 d . . . . .
C19B C 0.64950(15) 0.34278(13) 0.60471(10) 0.0260(4) Uani 1 1 d . . . . .
C20A C 0.88138(15) 0.13351(13) 0.59840(11) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.9353 0.1566 0.5778 0.033 Uiso 1 1 calc R . . . .
C20B C 0.69153(15) 0.37445(13) 0.64979(11) 0.0270(4) Uani 1 1 d . . . . .
H20B H 0.7528 0.3879 0.6262 0.032 Uiso 1 1 calc R . . . .
C21A C 0.96007(17) 0.14033(14) 0.43446(11) 0.0315(4) Uani 1 1 d . . . . .
H21A H 1.0254 0.1174 0.4513 0.038 Uiso 1 1 calc R . . . .
H21B H 0.9182 0.2062 0.4492 0.038 Uiso 1 1 calc R . . . .
C21B C 0.6961(3) 0.4167(2) 0.48570(13) 0.0590(8) Uani 1 1 d . . . . .
H21C H 0.7524 0.4308 0.4949 0.071 Uiso 1 1 calc R . . . .
H21D H 0.6255 0.4686 0.5066 0.071 Uiso 1 1 calc R . . . .
C22A C 0.99132(17) 0.12663(15) 0.34749(11) 0.0342(4) Uani 1 1 d . . . . .
H22A H 1.0386 0.1583 0.3208 0.041 Uiso 1 1 calc R . . . .
H22B H 1.0313 0.0605 0.3334 0.041 Uiso 1 1 calc R . . . .
C22B C 0.7195(3) 0.40437(19) 0.39941(13) 0.0531(7) Uani 1 1 d . . . . .
H22C H 0.7291 0.4582 0.3721 0.064 Uiso 1 1 calc R . . . .
H22D H 0.7866 0.3490 0.3792 0.064 Uiso 1 1 calc R . . . .
C23A C 0.91047(18) 0.12604(15) 0.25067(11) 0.0363(5) Uani 1 1 d . . . . .
H23A H 0.9836 0.1164 0.2167 0.044 Uiso 1 1 calc R . . . .
H23B H 0.8575 0.1704 0.2262 0.044 Uiso 1 1 calc R . . . .
C23B C 0.6384(2) 0.38742(18) 0.30829(13) 0.0482(6) Uani 1 1 d . . . . .
H23C H 0.7000 0.3299 0.2848 0.058 Uiso 1 1 calc R . . . .
H23D H 0.6511 0.4396 0.2799 0.058 Uiso 1 1 calc R . . . .
C24A C 0.8985(2) 0.03479(16) 0.25961(13) 0.0432(5) Uani 1 1 d . . . . .
H24A H 0.9248 0.0043 0.2087 0.052 Uiso 1 1 calc R . . . .
H24B H 0.9420 -0.0064 0.2918 0.052 Uiso 1 1 calc R . . . .
C24B C 0.5366(3) 0.38742(19) 0.30283(15) 0.0548(7) Uani 1 1 d . . . . .
H24C H 0.4750 0.4448 0.3266 0.066 Uiso 1 1 calc R . . . .
H24D H 0.5412 0.3852 0.2482 0.066 Uiso 1 1 calc R . . . .
C25A C 0.7674(2) -0.03093(18) 0.30488(14) 0.0495(6) Uani 1 1 d . . . . .
H25A H 0.8158 -0.0766 0.3319 0.059 Uiso 1 1 calc R . . . .
H25B H 0.7830 -0.0575 0.2541 0.059 Uiso 1 1 calc R . . . .
C25B C 0.4046(2) 0.3303(2) 0.37839(15) 0.0516(6) Uani 1 1 d . . . . .
H25C H 0.3669 0.3405 0.3395 0.062 Uiso 0.8 1 calc R . P A 1
H25D H 0.3705 0.3865 0.4112 0.062 Uiso 0.8 1 calc R . P A 1
H25E H 0.3670 0.3979 0.3849 0.062 Uiso 0.2 1 calc R . P B 2
H25F H 0.3786 0.3124 0.3415 0.062 Uiso 0.2 1 calc R . P B 2
C26A C 0.6497(2) -0.00729(19) 0.35156(14) 0.0489(6) Uani 1 1 d . . . . .
H26A H 0.6023 0.0402 0.3249 0.059 Uiso 1 1 calc R . . . .
H26B H 0.6348 -0.0626 0.3545 0.059 Uiso 1 1 calc R . . . .
C27A C 0.6552(2) -0.04704(16) 0.48162(13) 0.0413(5) Uani 1 1 d . . . . .
H27A H 0.7267 -0.0953 0.4558 0.050 Uiso 1 1 calc R . . . .
H27B H 0.6022 -0.0750 0.4978 0.050 Uiso 1 1 calc R . . . .
C27B C 0.3713(2) 0.2933(3) 0.55556(15) 0.0613(8) Uani 1 1 d . . . . .
H27E H 0.3728 0.2326 0.5481 0.074 Uiso 0.2 1 calc R . P C 2
H27F H 0.2943 0.3359 0.5746 0.074 Uiso 0.2 1 calc R . P C 2
H27C H 0.3035 0.2842 0.5762 0.074 Uiso 0.8 1 calc R . P D 1
H27D H 0.3527 0.3566 0.5367 0.074 Uiso 0.8 1 calc R . P D 1
C28A C 0.66005(19) -0.00796(16) 0.55193(12) 0.0368(5) Uani 1 1 d . . . . .
H28A H 0.5914 0.0450 0.5748 0.044 Uiso 1 1 calc R . . . .
H28B H 0.6727 -0.0553 0.5912 0.044 Uiso 1 1 calc R . . . .
C28B C 0.41893(17) 0.28388(17) 0.62046(11) 0.0352(4) Uani 1 1 d . . . . .
H28C H 0.3697 0.3335 0.6595 0.042 Uiso 1 1 calc R . . . .
H28D H 0.4279 0.2243 0.6453 0.042 Uiso 1 1 calc R . . . .
O5A O 0.6908(4) -0.2162(4) 1.1986(3) 0.0552(3) Uani 0.4 1 d D . P E 1
O6C O 0.3318(18) 0.187(2) 1.3114(11) 0.089(4) Uani 0.5 1 d D . P F 1
O10B O 0.43866(15) 0.23229(13) 0.49406(10) 0.0330(4) Uani 0.8 1 d . . P G 1
C26B C 0.3973(3) 0.2451(3) 0.42909(17) 0.0365(6) Uani 0.8 1 d . . P G 1
H26C H 0.3210 0.2535 0.4484 0.044 Uiso 0.8 1 calc R . P G 1
H26D H 0.4383 0.1887 0.3961 0.044 Uiso 0.8 1 calc R . P G 1
O5C O 0.6785(5) -0.2223(3) 1.1798(4) 0.0552(3) Uani 0.3 1 d D . P E 2
O6B O 0.3633(18) 0.166(2) 1.2985(11) 0.089(4) Uani 0.5 1 d D . P F 2
O10C O 0.4048(5) 0.3168(5) 0.4969(4) 0.0275(14) Uani 0.2 1 d . . P G 2
C26C C 0.3752(11) 0.3011(12) 0.4349(6) 0.038(3) Uani 0.2 1 d . . P G 2
H26E H 0.4020 0.2340 0.4274 0.046 Uiso 0.2 1 calc R . P G 2
H26F H 0.2955 0.3266 0.4499 0.046 Uiso 0.2 1 calc R . P G 2
O5D O 0.7060(4) -0.1750(5) 1.2136(3) 0.0552(3) Uani 0.3 1 d D . P E 3
O14 O 0.8327(4) 0.0992(4) 1.0108(3) 0.0786(13) Uani 0.5 1 d . . P H -1
C31 C 1.0329(7) 0.0494(7) 0.9618(6) 0.101(3) Uani 0.5 1 d . . P H -1
H31A H 1.0328 0.1004 0.9272 0.151 Uiso 0.5 1 calc GR . P H -1
H31B H 1.1007 -0.0045 0.9426 0.151 Uiso 0.5 1 calc GR . P H -1
H31C H 1.0259 0.0669 1.0132 0.151 Uiso 0.5 1 calc GR . P H -1
C32 C 0.9388(6) 0.0267(7) 0.9653(4) 0.087(2) Uani 0.5 1 d . . P H -1
H32A H 0.9372 0.0219 0.9127 0.105 Uiso 0.5 1 calc R . P H -1
H32B H 0.9489 -0.0335 0.9894 0.105 Uiso 0.5 1 calc R . P H -1
C33 C 0.8165(7) 0.0938(6) 1.0912(4) 0.083(2) Uani 0.5 1 d . . P H -1
H33A H 0.8674 0.1116 1.1045 0.099 Uiso 0.5 1 calc R . P H -1
H33B H 0.8288 0.0303 1.1079 0.099 Uiso 0.5 1 calc R . P H -1
C34 C 0.7032(6) 0.1578(6) 1.1297(4) 0.0781(19) Uani 0.5 1 d . . P H -1
H34A H 0.6896 0.2189 1.1084 0.117 Uiso 0.5 1 calc GR . P H -1
H34B H 0.6919 0.1611 1.1848 0.117 Uiso 0.5 1 calc GR . P H -1
H34C H 0.6536 0.1353 1.1211 0.117 Uiso 0.5 1 calc GR . P H -1
O12 O 0.75516(16) 0.23445(14) 0.90892(9) 0.0491(4) Uani 1 1 d . . . H 1
H12 H 0.717(3) 0.290(3) 0.933(2) 0.088(12) Uiso 1 1 d . . . I 1
C29 C 0.7657(5) 0.1794(4) 0.9757(3) 0.0579(13) Uani 0.5 1 d . . P H 1
H29A H 0.8130 0.1154 0.9596 0.087 Uiso 0.5 1 calc GR . P H 1
H29B H 0.6945 0.1835 1.0076 0.087 Uiso 0.5 1 calc GR . P H 1
H29C H 0.7967 0.2020 1.0053 0.087 Uiso 0.5 1 calc GR . P H 1
O13 O 0.38961(13) 0.56881(11) 0.91116(8) 0.0373(3) Uani 1 1 d . . . . .
H13 H 0.3890 0.5693 0.9567 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.2792(2) 0.60426(18) 0.90822(14) 0.0459(5) Uani 1 1 d . . . . .
H30A H 0.2689 0.6520 0.8699 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.2290 0.6304 0.9586 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.2655 0.5543 0.8942 0.069 Uiso 1 1 calc GR . . . .
F1 F 0.63121(12) 0.41407(11) 0.94406(7) 0.0481(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
Rb1 O7A 3.1106(14) . ?
Rb1 O7B 3.0411(13) . ?
Rb1 O8A 2.9453(13) . ?
Rb1 O8B 3.0211(16) . ?
Rb1 O9A 3.0489(15) . ?
Rb1 O9B 3.0025(15) . ?
Rb1 O10A 3.0153(15) . ?
Rb1 O11A 3.0180(14) . ?
Rb1 O11B 3.0388(14) . ?
Rb1 C18A 3.4932(18) . ?
Rb1 O10B 2.9344(18) . ?
Rb1 O10C 3.299(7) . ?
O1A C1A 1.220(2) . ?
O1B C1B 1.219(3) . ?
O2A C2A 1.209(2) . ?
O2B C2B 1.231(3) . ?
O3A N5A 1.228(3) . ?
O3B N5B 1.219(3) . ?
O4A N5A 1.230(3) . ?
O4B N5B 1.227(3) . ?
O5B N6B 1.202(3) . ?
O6A N6A 1.222(3) . ?
O7A C19A 1.366(2) . ?
O7A C21A 1.430(2) . ?
O7B C19B 1.385(2) . ?
O7B C21B 1.431(3) . ?
O8A C22A 1.428(3) . ?
O8A C23A 1.430(2) . ?
O8B C22B 1.401(3) . ?
O8B C23B 1.415(3) . ?
O9A C24A 1.425(3) . ?
O9A C25A 1.426(3) . ?
O9B C24B 1.422(3) . ?
O9B C25B 1.424(3) . ?
O10A C26A 1.428(3) . ?
O10A C27A 1.423(3) . ?
O11A C18A 1.371(2) . ?
O11A C28A 1.434(2) . ?
O11B C18B 1.370(2) . ?
O11B C28B 1.424(2) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.365(3) . ?
N1A C15A 1.407(2) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.365(3) . ?
N1B C15B 1.405(2) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.380(3) . ?
N2A C3A 1.388(3) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.386(3) . ?
N2B C3B 1.391(3) . ?
N3A H3A 0.8600 . ?
N3A C2A 1.362(2) . ?
N3A C16A 1.429(2) . ?
N3B H3B 0.8600 . ?
N3B C2B 1.350(3) . ?
N3B C16B 1.428(2) . ?
N4A H4A 0.8600 . ?
N4A C2A 1.387(2) . ?
N4A C9A 1.388(3) . ?
N4B H4B 0.8600 . ?
N4B C2B 1.386(2) . ?
N4B C9B 1.399(2) . ?
N5A C6A 1.457(3) . ?
N5B C6B 1.462(3) . ?
N6A C12A 1.455(3) . ?
N6A O5A 1.267(6) . ?
N6A O5C 1.281(5) . ?
N6A O5D 1.248(5) . ?
N6B C12B 1.462(3) . ?
N6B O6C 1.231(14) . ?
N6B O6B 1.246(15) . ?
C3A C4A 1.400(3) . ?
C3A C8A 1.402(3) . ?
C3B C4B 1.405(3) . ?
C3B C8B 1.400(3) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.381(3) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.384(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.382(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.384(3) . ?
C6A C7A 1.383(3) . ?
C6B C7B 1.383(3) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.373(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.381(3) . ?
C8A H8A 0.9300 . ?
C8B H8B 0.9300 . ?
C9A C10A 1.391(3) . ?
C9A C14A 1.376(3) . ?
C9B C10B 1.397(3) . ?
C9B C14B 1.395(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.369(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.383(3) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.349(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.380(3) . ?
C12A C13A 1.377(3) . ?
C12B C13B 1.378(4) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.380(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.383(3) . ?
C14A H14A 0.9300 . ?
C14B H14B 0.9300 . ?
C15A C16A 1.388(3) . ?
C15A C20A 1.402(3) . ?
C15B C16B 1.397(3) . ?
C15B C20B 1.401(3) . ?
C16A C17A 1.392(3) . ?
C16B C17B 1.387(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.383(3) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.390(3) . ?
C18A C19A 1.405(3) . ?
C18B C19B 1.402(3) . ?
C19A C20A 1.382(3) . ?
C19B C20B 1.379(3) . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.502(3) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.502(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C24A 1.500(3) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.464(4) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.498(4) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B H25E 0.9700 . ?
C25B H25F 0.9700 . ?
C25B C26B 1.559(4) . ?
C25B C26C 1.100(12) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.502(3) . ?
C27B H27E 0.9700 . ?
C27B H27F 0.9700 . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.490(3) . ?
C27B O10B 1.360(3) . ?
C27B O10C 1.103(7) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
O10B C26B 1.428(3) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
O10C C26C 1.390(12) . ?
C26C H26E 0.9700 . ?
C26C H26F 0.9700 . ?
O14 C32 1.481(9) . ?
O14 C33 1.393(8) . ?
O14 C29 1.446(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.488(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.461(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O12 H12 0.88(4) . ?
O12 C29 1.415(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O13 H13 0.8200 . ?
O13 C30 1.428(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O7A Rb1 C18A 40.93(4) . . ?
O7A Rb1 O10C 148.17(11) . . ?
O7B Rb1 O7A 73.70(4) . . ?
O7B Rb1 O9A 146.30(4) . . ?
O7B Rb1 C18A 76.94(4) . . ?
O7B Rb1 O10C 86.86(11) . . ?
O8A Rb1 O7A 54.05(4) . . ?
O8A Rb1 O7B 87.86(4) . . ?
O8A Rb1 O8B 81.30(4) . . ?
O8A Rb1 O9A 58.53(4) . . ?
O8A Rb1 O9B 104.49(4) . . ?
O8A Rb1 O10A 110.65(4) . . ?
O8A Rb1 O11A 95.87(4) . . ?
O8A Rb1 O11B 138.85(4) . . ?
O8A Rb1 C18A 94.67(4) . . ?
O8A Rb1 O10C 151.97(12) . . ?
O8B Rb1 O7A 113.02(4) . . ?
O8B Rb1 O7B 55.59(4) . . ?
O8B Rb1 O9A 115.44(4) . . ?
O8B Rb1 O11B 81.23(4) . . ?
O8B Rb1 C18A 132.39(4) . . ?
O8B Rb1 O10C 73.04(12) . . ?
O9A Rb1 O7A 83.36(4) . . ?
O9A Rb1 C18A 101.55(4) . . ?
O9A Rb1 O10C 123.61(11) . . ?
O9B Rb1 O7A 158.45(4) . . ?
O9B Rb1 O7B 106.44(4) . . ?
O9B Rb1 O8B 55.58(5) . . ?
O9B Rb1 O9A 86.17(4) . . ?
O9B Rb1 O10A 92.70(4) . . ?
O9B Rb1 O11A 147.09(4) . . ?
O9B Rb1 O11B 95.65(4) . . ?
O9B Rb1 C18A 160.58(4) . . ?
O9B Rb1 O10C 51.27(11) . . ?
O10A Rb1 O7A 97.06(4) . . ?
O10A Rb1 O7B 149.37(4) . . ?
O10A Rb1 O8B 148.28(4) . . ?
O10A Rb1 O9A 56.38(4) . . ?
O10A Rb1 O11A 55.57(4) . . ?
O10A Rb1 O11B 103.69(4) . . ?
O10A Rb1 C18A 77.38(4) . . ?
O10A Rb1 O10C 86.90(12) . . ?
O11A Rb1 O7A 49.53(4) . . ?
O11A Rb1 O7B 99.79(4) . . ?
O11A Rb1 O8B 155.17(4) . . ?
O11A Rb1 O9A 82.74(4) . . ?
O11A Rb1 O11B 85.12(4) . . ?
O11A Rb1 C18A 22.85(4) . . ?
O11A Rb1 O10C 112.15(12) . . ?
O11B Rb1 O7A 100.60(4) . . ?
O11B Rb1 O7B 51.77(4) . . ?
O11B Rb1 O9A 160.07(4) . . ?
O11B Rb1 C18A 71.08(4) . . ?
O11B Rb1 O10C 48.17(11) . . ?
O10B Rb1 O7A 141.73(4) . . ?
O10B Rb1 O7B 103.12(4) . . ?
O10B Rb1 O8A 162.66(4) . . ?
O10B Rb1 O8B 93.77(5) . . ?
O10B Rb1 O9A 110.12(5) . . ?
O10B Rb1 O9B 59.78(5) . . ?
O10B Rb1 O10A 65.88(5) . . ?
O10B Rb1 O11A 95.41(4) . . ?
O10B Rb1 O11B 55.40(4) . . ?
O10B Rb1 C18A 100.81(5) . . ?
O10C Rb1 C18A 110.84(12) . . ?
C19A O7A Rb1 96.99(10) . . ?
C19A O7A C21A 117.40(15) . . ?
C21A O7A Rb1 106.06(11) . . ?
C19B O7B Rb1 121.54(11) . . ?
C19B O7B C21B 114.05(16) . . ?
C21B O7B Rb1 116.45(12) . . ?
C22A O8A Rb1 124.01(10) . . ?
C22A O8A C23A 112.13(15) . . ?
C23A O8A Rb1 111.07(12) . . ?
C22B O8B Rb1 101.74(14) . . ?
C22B O8B C23B 114.76(19) . . ?
C23B O8B Rb1 98.54(13) . . ?
C24A O9A Rb1 113.19(12) . . ?
C24A O9A C25A 111.89(18) . . ?
C25A O9A Rb1 118.70(13) . . ?
C24B O9B Rb1 115.74(14) . . ?
C24B O9B C25B 112.7(2) . . ?
C25B O9B Rb1 116.43(13) . . ?
C26A O10A Rb1 113.01(12) . . ?
C27A O10A Rb1 118.61(12) . . ?
C27A O10A C26A 113.07(18) . . ?
C18A O11A Rb1 98.43(10) . . ?
C18A O11A C28A 117.44(15) . . ?
C28A O11A Rb1 106.27(11) . . ?
C18B O11B Rb1 122.41(11) . . ?
C18B O11B C28B 117.57(15) . . ?
C28B O11B Rb1 118.43(11) . . ?
C1A N1A H1A 116.2 . . ?
C1A N1A C15A 127.68(16) . . ?
C15A N1A H1A 116.2 . . ?
C1B N1B H1B 116.2 . . ?
C1B N1B C15B 127.70(16) . . ?
C15B N1B H1B 116.2 . . ?
C1A N2A H2A 116.3 . . ?
C1A N2A C3A 127.40(17) . . ?
C3A N2A H2A 116.3 . . ?
C1B N2B H2B 116.2 . . ?
C1B N2B C3B 127.63(18) . . ?
C3B N2B H2B 116.2 . . ?
C2A N3A H3A 118.5 . . ?
C2A N3A C16A 123.00(16) . . ?
C16A N3A H3A 118.5 . . ?
C2B N3B H3B 117.4 . . ?
C2B N3B C16B 125.18(17) . . ?
C16B N3B H3B 117.4 . . ?
C2A N4A H4A 115.7 . . ?
C2A N4A C9A 128.52(18) . . ?
C9A N4A H4A 115.7 . . ?
C2B N4B H4B 117.8 . . ?
C2B N4B C9B 124.48(17) . . ?
C9B N4B H4B 117.8 . . ?
O3A N5A O4A 123.0(2) . . ?
O3A N5A C6A 118.5(2) . . ?
O4A N5A C6A 118.4(2) . . ?
O3B N5B O4B 123.4(2) . . ?
O3B N5B C6B 118.5(2) . . ?
O4B N5B C6B 118.1(2) . . ?
O6A N6A C12A 119.01(19) . . ?
O6A N6A O5A 119.5(3) . . ?
O6A N6A O5C 124.7(4) . . ?
O6A N6A O5D 114.2(3) . . ?
O5A N6A C12A 121.1(3) . . ?
O5C N6A C12A 110.1(3) . . ?
O5D N6A C12A 115.6(3) . . ?
O5B N6B C12B 119.7(2) . . ?
O5B N6B O6C 119.0(16) . . ?
O5B N6B O6B 125.3(17) . . ?
O6C N6B C12B 120.7(17) . . ?
O6B N6B C12B 113.9(16) . . ?
O1A C1A N1A 125.03(18) . . ?
O1A C1A N2A 123.84(19) . . ?
N1A C1A N2A 111.11(16) . . ?
O1B C1B N1B 125.04(18) . . ?
O1B C1B N2B 124.16(19) . . ?
N1B C1B N2B 110.80(17) . . ?
O2A C2A N3A 124.64(17) . . ?
O2A C2A N4A 124.05(18) . . ?
N3A C2A N4A 111.30(17) . . ?
O2B C2B N3B 125.58(17) . . ?
O2B C2B N4B 123.08(17) . . ?
N3B C2B N4B 111.33(17) . . ?
N2A C3A C4A 124.16(19) . . ?
N2A C3A C8A 116.41(18) . . ?
C4A C3A C8A 119.39(19) . . ?
N2B C3B C4B 124.39(19) . . ?
N2B C3B C8B 116.46(19) . . ?
C8B C3B C4B 119.2(2) . . ?
C3A C4A H4AA 120.2 . . ?
C5A C4A C3A 119.6(2) . . ?
C5A C4A H4AA 120.2 . . ?
C3B C4B H4BA 120.1 . . ?
C5B C4B C3B 119.9(2) . . ?
C5B C4B H4BA 120.1 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.7(2) . . ?
C6A C5A H5A 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.6(2) . . ?
C6B C5B H5B 120.2 . . ?
C5A C6A N5A 119.1(2) . . ?
C5A C6A C7A 121.7(2) . . ?
C7A C6A N5A 119.1(2) . . ?
C5B C6B N5B 119.1(2) . . ?
C7B C6B N5B 119.2(2) . . ?
C7B C6B C5B 121.7(2) . . ?
C6A C7A H7A 120.6 . . ?
C8A C7A C6A 118.8(2) . . ?
C8A C7A H7A 120.6 . . ?
C6B C7B H7B 120.6 . . ?
C8B C7B C6B 118.8(2) . . ?
C8B C7B H7B 120.6 . . ?
C3A C8A H8A 119.6 . . ?
C7A C8A C3A 120.8(2) . . ?
C7A C8A H8A 119.6 . . ?
C3B C8B H8B 119.6 . . ?
C7B C8B C3B 120.9(2) . . ?
C7B C8B H8B 119.6 . . ?
N4A C9A C10A 116.0(2) . . ?
C14A C9A N4A 125.64(19) . . ?
C14A C9A C10A 118.3(2) . . ?
C10B C9B N4B 121.91(18) . . ?
C14B C9B N4B 118.12(19) . . ?
C14B C9B C10B 119.92(18) . . ?
C9A C10A H10A 118.9 . . ?
C11A C10A C9A 122.2(2) . . ?
C11A C10A H10A 118.9 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 119.9(2) . . ?
C11B C10B H10B 120.0 . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A C10A 118.7(2) . . ?
C12A C11A H11A 120.7 . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B C10B 118.9(2) . . ?
C12B C11B H11B 120.5 . . ?
C11A C12A N6A 118.1(2) . . ?
C11A C12A C13A 120.7(2) . . ?
C13A C12A N6A 121.2(2) . . ?
C11B C12B N6B 118.4(2) . . ?
C13B C12B N6B 119.4(2) . . ?
C13B C12B C11B 122.18(19) . . ?
C12A C13A H13A 119.5 . . ?
C12A C13A C14A 120.9(2) . . ?
C14A C13A H13A 119.5 . . ?
C12B C13B H13B 120.5 . . ?
C12B C13B C14B 119.0(2) . . ?
C14B C13B H13B 120.5 . . ?
C9A C14A C13A 119.2(2) . . ?
C9A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C9B C14B H14B 120.0 . . ?
C13B C14B C9B 120.0(2) . . ?
C13B C14B H14B 120.0 . . ?
C16A C15A N1A 117.45(16) . . ?
C16A C15A C20A 119.43(18) . . ?
C20A C15A N1A 123.11(17) . . ?
C16B C15B N1B 117.42(16) . . ?
C16B C15B C20B 118.85(17) . . ?
C20B C15B N1B 123.73(18) . . ?
C15A C16A N3A 120.36(17) . . ?
C15A C16A C17A 120.65(17) . . ?
C17A C16A N3A 118.88(17) . . ?
C15B C16B N3B 117.85(17) . . ?
C17B C16B N3B 121.37(17) . . ?
C17B C16B C15B 120.73(16) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A C16A 120.33(18) . . ?
C18A C17A H17A 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.34(18) . . ?
C18B C17B H17B 119.8 . . ?
O11A C18A Rb1 58.72(9) . . ?
O11A C18A C17A 125.59(17) . . ?
O11A C18A C19A 115.36(16) . . ?
C17A C18A Rb1 130.37(12) . . ?
C17A C18A C19A 119.06(18) . . ?
C19A C18A Rb1 80.62(10) . . ?
O11B C18B C17B 124.58(18) . . ?
O11B C18B C19B 116.47(16) . . ?
C17B C18B C19B 118.92(18) . . ?
O7A C19A Rb1 60.53(9) . . ?
O7A C19A C18A 114.92(17) . . ?
O7A C19A C20A 124.20(17) . . ?
C18A C19A Rb1 76.36(11) . . ?
C20A C19A Rb1 132.51(12) . . ?
C20A C19A C18A 120.88(17) . . ?
O7B C19B C18B 117.59(16) . . ?
C20B C19B O7B 121.58(17) . . ?
C20B C19B C18B 120.83(16) . . ?
C15A C20A H20A 120.2 . . ?
C19A C20A C15A 119.65(18) . . ?
C19A C20A H20A 120.2 . . ?
C15B C20B H20B 119.9 . . ?
C19B C20B C15B 120.26(18) . . ?
C19B C20B H20B 119.9 . . ?
O7A C21A H21A 110.4 . . ?
O7A C21A H21B 110.4 . . ?
O7A C21A C22A 106.64(16) . . ?
H21A C21A H21B 108.6 . . ?
C22A C21A H21A 110.4 . . ?
C22A C21A H21B 110.4 . . ?
O7B C21B H21C 109.8 . . ?
O7B C21B H21D 109.8 . . ?
O7B C21B C22B 109.40(19) . . ?
H21C C21B H21D 108.2 . . ?
C22B C21B H21C 109.8 . . ?
C22B C21B H21D 109.8 . . ?
O8A C22A C21A 108.80(16) . . ?
O8A C22A H22A 109.9 . . ?
O8A C22A H22B 109.9 . . ?
C21A C22A H22A 109.9 . . ?
C21A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
Rb1 C22B H22C 158.6 . . ?
Rb1 C22B H22D 67.8 . . ?
O8B C22B Rb1 55.72(11) . . ?
O8B C22B C21B 108.3(2) . . ?
O8B C22B H22C 110.0 . . ?
O8B C22B H22D 110.0 . . ?
C21B C22B Rb1 90.57(13) . . ?
C21B C22B H22C 110.0 . . ?
C21B C22B H22D 110.0 . . ?
H22C C22B H22D 108.4 . . ?
Rb1 C23A H23A 157.1 . . ?
Rb1 C23A H23B 84.1 . . ?
O8A C23A Rb1 47.83(9) . . ?
O8A C23A H23A 109.3 . . ?
O8A C23A H23B 109.3 . . ?
O8A C23A C24A 111.54(17) . . ?
H23A C23A H23B 108.0 . . ?
C24A C23A Rb1 83.54(12) . . ?
C24A C23A H23A 109.3 . . ?
C24A C23A H23B 109.3 . . ?
Rb1 C23B H23C 65.6 . . ?
Rb1 C23B H23D 159.0 . . ?
O8B C23B Rb1 58.05(10) . . ?
O8B C23B H23C 109.7 . . ?
O8B C23B H23D 109.7 . . ?
O8B C23B C24B 109.9(2) . . ?
H23C C23B H23D 108.2 . . ?
C24B C23B Rb1 91.13(14) . . ?
C24B C23B H23C 109.7 . . ?
C24B C23B H23D 109.7 . . ?
O9A C24A C23A 108.73(18) . . ?
O9A C24A H24A 109.9 . . ?
O9A C24A H24B 109.9 . . ?
C23A C24A H24A 109.9 . . ?
C23A C24A H24B 109.9 . . ?
H24A C24A H24B 108.3 . . ?
O9B C24B C23B 110.9(2) . . ?
O9B C24B H24C 109.5 . . ?
O9B C24B H24D 109.5 . . ?
C23B C24B H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
H24C C24B H24D 108.0 . . ?
O9A C25A H25A 110.0 . . ?
O9A C25A H25B 110.0 . . ?
O9A C25A C26A 108.3(2) . . ?
H25A C25A H25B 108.4 . . ?
C26A C25A H25A 110.0 . . ?
C26A C25A H25B 110.0 . . ?
O9B C25B H25C 110.2 . . ?
O9B C25B H25D 110.2 . . ?
O9B C25B H25E 106.7 . . ?
O9B C25B H25F 106.7 . . ?
O9B C25B C26B 107.4(2) . . ?
H25C C25B H25D 108.5 . . ?
H25E C25B H25F 106.6 . . ?
C26B C25B H25C 110.2 . . ?
C26B C25B H25D 110.2 . . ?
C26C C25B O9B 122.3(8) . . ?
C26C C25B H25E 106.7 . . ?
C26C C25B H25F 106.7 . . ?
O10A C26A C25A 112.5(2) . . ?
O10A C26A H26A 109.1 . . ?
O10A C26A H26B 109.1 . . ?
C25A C26A H26A 109.1 . . ?
C25A C26A H26B 109.1 . . ?
H26A C26A H26B 107.8 . . ?
O10A C27A H27A 109.8 . . ?
O10A C27A H27B 109.8 . . ?
O10A C27A C28A 109.37(18) . . ?
H27A C27A H27B 108.2 . . ?
C28A C27A H27A 109.8 . . ?
C28A C27A H27B 109.8 . . ?
H27E C27B H27F 106.6 . . ?
H27C C27B H27D 107.6 . . ?
C28B C27B H27E 106.6 . . ?
C28B C27B H27F 106.6 . . ?
C28B C27B H27C 108.6 . . ?
C28B C27B H27D 108.6 . . ?
O10B C27B H27C 108.6 . . ?
O10B C27B H27D 108.6 . . ?
O10B C27B C28B 114.5(2) . . ?
O10C C27B H27E 106.6 . . ?
O10C C27B H27F 106.6 . . ?
O10C C27B C28B 122.7(4) . . ?
Rb1 C28A H28A 73.8 . . ?
Rb1 C28A H28B 159.4 . . ?
O11A C28A Rb1 51.81(9) . . ?
O11A C28A C27A 106.54(17) . . ?
O11A C28A H28A 110.4 . . ?
O11A C28A H28B 110.4 . . ?
C27A C28A Rb1 86.80(11) . . ?
C27A C28A H28A 110.4 . . ?
C27A C28A H28B 110.4 . . ?
H28A C28A H28B 108.6 . . ?
O11B C28B C27B 109.05(17) . . ?
O11B C28B H28C 109.9 . . ?
O11B C28B H28D 109.9 . . ?
C27B C28B H28C 109.9 . . ?
C27B C28B H28D 109.9 . . ?
H28C C28B H28D 108.3 . . ?
C27B O10B Rb1 120.97(15) . . ?
C27B O10B C26B 115.1(2) . . ?
C26B O10B Rb1 107.67(15) . . ?
Rb1 C26B H26C 158.9 . . ?
Rb1 C26B H26D 80.3 . . ?
C25B C26B Rb1 86.09(15) . . ?
C25B C26B H26C 108.8 . . ?
C25B C26B H26D 108.8 . . ?
O10B C26B Rb1 50.34(12) . . ?
O10B C26B C25B 113.9(3) . . ?
O10B C26B H26C 108.8 . . ?
O10B C26B H26D 108.8 . . ?
H26C C26B H26D 107.7 . . ?
C27B O10C Rb1 109.8(4) . . ?
C27B O10C C26C 118.8(8) . . ?
C26C O10C Rb1 99.5(7) . . ?
C25B C26C O10C 116.9(11) . . ?
C25B C26C H26E 108.1 . . ?
C25B C26C H26F 108.1 . . ?
O10C C26C H26E 108.1 . . ?
O10C C26C H26F 108.1 . . ?
H26E C26C H26F 107.3 . . ?
C33 O14 C32 112.8(6) . . ?
C33 O14 C29 122.5(6) . . ?
C29 O14 C32 123.3(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O14 C32 C31 111.4(8) . . ?
O14 C32 H32A 109.4 . . ?
O14 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O14 C33 H33A 110.2 . . ?
O14 C33 H33B 110.2 . . ?
O14 C33 C34 107.5(6) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 O12 H12 98(3) . . ?
O14 C29 H29A 45.0 . . ?
O14 C29 H29B 98.6 . . ?
O14 C29 H29C 72.9 . . ?
O12 C29 O14 148.3(5) . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O13 H13 109.5 . . ?
O13 C30 H30A 109.5 . . ?
O13 C30 H30B 109.5 . . ?
O13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Rb1 O7A C19A C18A 55.86(16) . . . . ?
Rb1 O7A C19A C20A -123.67(17) . . . . ?
Rb1 O7A C21A C22A -69.65(15) . . . . ?
Rb1 O7B C19B C18B -25.2(2) . . . . ?
Rb1 O7B C19B C20B 154.35(14) . . . . ?
Rb1 O7B C21B C22B -16.4(3) . . . . ?
Rb1 O8A C22A C21A -21.3(2) . . . . ?
Rb1 O8A C23A C24A -58.63(19) . . . . ?
Rb1 O8B C22B C21B -77.7(2) . . . . ?
Rb1 O8B C23B C24B 78.4(2) . . . . ?
Rb1 O9A C24A C23A -43.5(2) . . . . ?
Rb1 O9A C25A C26A 38.3(2) . . . . ?
Rb1 O9B C24B C23B 7.3(3) . . . . ?
Rb1 O9B C25B C26B -33.6(2) . . . . ?
Rb1 O9B C25B C26C -5.4(9) . . . . ?
Rb1 O10A C26A C25A 56.5(2) . . . . ?
Rb1 O10A C27A C28A 25.9(2) . . . . ?
Rb1 O11A C18A C17A 119.81(17) . . . . ?
Rb1 O11A C18A C19A -60.07(16) . . . . ?
Rb1 O11A C28A C27A 72.07(17) . . . . ?
Rb1 O11B C18B C17B -154.42(15) . . . . ?
Rb1 O11B C18B C19B 27.5(2) . . . . ?
Rb1 O11B C28B C27B -39.2(2) . . . . ?
Rb1 C18A C19A O7A -47.86(14) . . . . ?
Rb1 C18A C19A C20A 131.69(17) . . . . ?
Rb1 C19A C20A C15A 99.2(2) . . . . ?
Rb1 C23A C24A O9A 31.54(15) . . . . ?
Rb1 C23B C24B O9B -5.6(2) . . . . ?
Rb1 O10B C26B C25B -62.3(3) . . . . ?
Rb1 O10C C26C C25B -65.8(14) . . . . ?
O3A N5A C6A C5A 1.5(3) . . . . ?
O3A N5A C6A C7A -179.4(2) . . . . ?
O3B N5B C6B C5B -14.4(3) . . . . ?
O3B N5B C6B C7B 166.1(2) . . . . ?
O4A N5A C6A C5A -178.3(2) . . . . ?
O4A N5A C6A C7A 0.9(3) . . . . ?
O4B N5B C6B C5B 165.7(2) . . . . ?
O4B N5B C6B C7B -13.8(3) . . . . ?
O5B N6B C12B C11B -4.5(4) . . . . ?
O5B N6B C12B C13B 174.8(3) . . . . ?
O6A N6A C12A C11A -5.2(4) . . . . ?
O6A N6A C12A C13A 177.0(3) . . . . ?
O7A C19A C20A C15A 178.55(17) . . . . ?
O7A C21A C22A O8A 62.0(2) . . . . ?
O7B C19B C20B C15B 178.32(16) . . . . ?
O7B C21B C22B Rb1 12.4(2) . . . . ?
O7B C21B C22B O8B 66.3(3) . . . . ?
O8A C23A C24A O9A 71.1(2) . . . . ?
O8B C23B C24B O9B -61.9(3) . . . . ?
O9A C25A C26A O10A -63.7(3) . . . . ?
O9B C25B C26B Rb1 24.24(17) . . . . ?
O9B C25B C26B O10B 67.3(3) . . . . ?
O9B C25B C26C O10C 55.7(16) . . . . ?
O10A C27A C28A Rb1 -18.31(17) . . . . ?
O10A C27A C28A O11A -66.8(2) . . . . ?
O11A C18A C19A Rb1 48.65(13) . . . . ?
O11A C18A C19A O7A 0.8(2) . . . . ?
O11A C18A C19A C20A -179.66(16) . . . . ?
O11B C18B C19B O7B -1.2(3) . . . . ?
O11B C18B C19B C20B 179.22(17) . . . . ?
N1A C15A C16A N3A 3.0(3) . . . . ?
N1A C15A C16A C17A 179.19(16) . . . . ?
N1A C15A C20A C19A -178.40(17) . . . . ?
N1B C15B C16B N3B 4.7(2) . . . . ?
N1B C15B C16B C17B -177.93(17) . . . . ?
N1B C15B C20B C19B -179.59(17) . . . . ?
N2A C3A C4A C5A 177.27(19) . . . . ?
N2A C3A C8A C7A -178.02(19) . . . . ?
N2B C3B C4B C5B 179.75(19) . . . . ?
N2B C3B C8B C7B -179.25(19) . . . . ?
N3A C16A C17A C18A 175.68(16) . . . . ?
N3B C16B C17B C18B 174.42(17) . . . . ?
N4A C9A C10A C11A 178.7(4) . . . . ?
N4A C9A C14A C13A -177.9(3) . . . . ?
N4B C9B C10B C11B -176.65(18) . . . . ?
N4B C9B C14B C13B 177.9(2) . . . . ?
N5A C6A C7A C8A -178.9(2) . . . . ?
N5B C6B C7B C8B 179.3(2) . . . . ?
N6A C12A C13A C14A 179.3(2) . . . . ?
N6B C12B C13B C14B -178.9(2) . . . . ?
C1A N1A C15A C16A 175.62(18) . . . . ?
C1A N1A C15A C20A -5.3(3) . . . . ?
C1A N2A C3A C4A 12.9(3) . . . . ?
C1A N2A C3A C8A -169.54(19) . . . . ?
C1B N1B C15B C16B -164.88(18) . . . . ?
C1B N1B C15B C20B 15.5(3) . . . . ?
C1B N2B C3B C4B 5.0(3) . . . . ?
C1B N2B C3B C8B -175.38(18) . . . . ?
C2A N3A C16A C15A -88.7(2) . . . . ?
C2A N3A C16A C17A 95.1(2) . . . . ?
C2A N4A C9A C10A -174.6(3) . . . . ?
C2A N4A C9A C14A 3.0(4) . . . . ?
C2B N3B C16B C15B -125.9(2) . . . . ?
C2B N3B C16B C17B 56.7(3) . . . . ?
C2B N4B C9B C10B -38.2(3) . . . . ?
C2B N4B C9B C14B 144.2(2) . . . . ?
C3A N2A C1A O1A 5.4(3) . . . . ?
C3A N2A C1A N1A -176.24(18) . . . . ?
C3A C4A C5A C6A 0.8(3) . . . . ?
C3B N2B C1B O1B 1.0(3) . . . . ?
C3B N2B C1B N1B -179.03(18) . . . . ?
C3B C4B C5B C6B -0.7(3) . . . . ?
C4A C3A C8A C7A -0.3(3) . . . . ?
C4A C5A C6A N5A 178.3(2) . . . . ?
C4A C5A C6A C7A -0.8(3) . . . . ?
C4B C3B C8B C7B 0.3(3) . . . . ?
C4B C5B C6B N5B -178.8(2) . . . . ?
C4B C5B C6B C7B 0.6(3) . . . . ?
C5A C6A C7A C8A 0.2(3) . . . . ?
C5B C6B C7B C8B -0.1(3) . . . . ?
C6A C7A C8A C3A 0.3(3) . . . . ?
C6B C7B C8B C3B -0.4(3) . . . . ?
C8A C3A C4A C5A -0.3(3) . . . . ?
C8B C3B C4B C5B 0.2(3) . . . . ?
C9A N4A C2A O2A -6.6(4) . . . . ?
C9A N4A C2A N3A 174.3(2) . . . . ?
C9A C10A C11A C12A -0.2(7) . . . . ?
C9B N4B C2B O2B -7.3(3) . . . . ?
C9B N4B C2B N3B 173.95(18) . . . . ?
C9B C10B C11B C12B -1.4(3) . . . . ?
C10A C9A C14A C13A -0.4(4) . . . . ?
C10A C11A C12A N6A -178.8(3) . . . . ?
C10A C11A C12A C13A -1.0(5) . . . . ?
C10B C9B C14B C13B 0.4(3) . . . . ?
C10B C11B C12B N6B -179.9(2) . . . . ?
C10B C11B C12B C13B 0.8(3) . . . . ?
C11A C12A C13A C14A 1.5(5) . . . . ?
C11B C12B C13B C14B 0.4(4) . . . . ?
C12A C13A C14A C9A -0.8(4) . . . . ?
C12B C13B C14B C9B -0.9(4) . . . . ?
C14A C9A C10A C11A 0.9(6) . . . . ?
C14B C9B C10B C11B 0.8(3) . . . . ?
C15A N1A C1A O1A 1.8(3) . . . . ?
C15A N1A C1A N2A -176.62(17) . . . . ?
C15A C16A C17A C18A -0.5(3) . . . . ?
C15B N1B C1B O1B 0.7(3) . . . . ?
C15B N1B C1B N2B -179.30(17) . . . . ?
C15B C16B C17B C18B -2.9(3) . . . . ?
C16A N3A C2A O2A 10.2(3) . . . . ?
C16A N3A C2A N4A -170.64(19) . . . . ?
C16A C15A C20A C19A 0.7(3) . . . . ?
C16A C17A C18A Rb1 -102.9(2) . . . . ?
C16A C17A C18A O11A -179.58(17) . . . . ?
C16A C17A C18A C19A 0.3(3) . . . . ?
C16B N3B C2B O2B -14.4(3) . . . . ?
C16B N3B C2B N4B 164.28(17) . . . . ?
C16B C15B C20B C19B 0.8(3) . . . . ?
C16B C17B C18B O11B -176.56(18) . . . . ?
C16B C17B C18B C19B 1.5(3) . . . . ?
C17A C18A C19A Rb1 -131.24(17) . . . . ?
C17A C18A C19A O7A -179.10(16) . . . . ?
C17A C18A C19A C20A 0.4(3) . . . . ?
C17B C18B C19B O7B -179.46(17) . . . . ?
C17B C18B C19B C20B 1.0(3) . . . . ?
C18A O11A C28A Rb1 108.88(16) . . . . ?
C18A O11A C28A C27A -179.05(17) . . . . ?
C18A C19A C20A C15A -0.9(3) . . . . ?
C18B O11B C28B C27B 154.7(2) . . . . ?
C18B C19B C20B C15B -2.1(3) . . . . ?
C19A O7A C21A C22A -176.61(16) . . . . ?
C19B O7B C21B C22B -166.0(2) . . . . ?
C20A C15A C16A N3A -176.13(16) . . . . ?
C20A C15A C16A C17A 0.0(3) . . . . ?
C20B C15B C16B N3B -175.68(16) . . . . ?
C20B C15B C16B C17B 1.7(3) . . . . ?
C21A O7A C19A Rb1 112.18(15) . . . . ?
C21A O7A C19A C18A 168.04(16) . . . . ?
C21A O7A C19A C20A -11.5(3) . . . . ?
C21B O7B C19B C18B 122.6(2) . . . . ?
C21B O7B C19B C20B -57.8(3) . . . . ?
C22A O8A C23A Rb1 143.48(17) . . . . ?
C22A O8A C23A C24A 84.9(2) . . . . ?
C22B O8B C23B Rb1 107.21(19) . . . . ?
C22B O8B C23B C24B -174.4(2) . . . . ?
C23A O8A C22A C21A -159.25(16) . . . . ?
C23B O8B C22B Rb1 -105.24(19) . . . . ?
C23B O8B C22B C21B 177.0(2) . . . . ?
C24A O9A C25A C26A 173.05(18) . . . . ?
C24B O9B C25B C26B -170.8(2) . . . . ?
C24B O9B C25B C26C -142.7(9) . . . . ?
C25A O9A C24A C23A 179.22(18) . . . . ?
C25B O9B C24B C23B 144.9(2) . . . . ?
C26A O10A C27A C28A 161.65(19) . . . . ?
C27A O10A C26A C25A -81.7(2) . . . . ?
C27B O10B C26B Rb1 138.2(2) . . . . ?
C27B O10B C26B C25B 75.9(3) . . . . ?
C27B O10C C26C C25B 175.3(10) . . . . ?
C28A O11A C18A Rb1 -113.33(16) . . . . ?
C28A O11A C18A C17A 6.5(3) . . . . ?
C28A O11A C18A C19A -173.40(17) . . . . ?
C28B O11B C18B C17B 11.0(3) . . . . ?
C28B O11B C18B C19B -167.12(18) . . . . ?
C28B C27B O10B Rb1 -43.4(3) . . . . ?
C28B C27B O10B C26B -175.6(2) . . . . ?
C28B C27B O10C Rb1 50.2(5) . . . . ?
C28B C27B O10C C26C 163.7(9) . . . . ?
O5A N6A C12A C11A 168.0(4) . . . . ?
O5A N6A C12A C13A -9.8(5) . . . . ?
O6C N6B C12B C11B -174.9(14) . . . . ?
O6C N6B C12B C13B 4.4(15) . . . . ?
O10B C27B C28B O11B 53.7(3) . . . . ?
O10B C27B O10C Rb1 -50.1(2) . . . . ?
O10B C27B O10C C26C 63.4(9) . . . . ?
C26B C25B C26C O10C 122(2) . . . . ?
O5C N6A C12A C11A 148.4(4) . . . . ?
O5C N6A C12A C13A -29.4(5) . . . . ?
O6B N6B C12B C11B 163.8(14) . . . . ?
O6B N6B C12B C13B -16.9(15) . . . . ?
O10C C27B C28B O11B -12.5(6) . . . . ?
O10C C27B O10B Rb1 71.1(4) . . . . ?
O10C C27B O10B C26B -61.1(4) . . . . ?
C26C C25B C26B Rb1 -101.6(14) . . . . ?
C26C C25B C26B O10B -58.5(14) . . . . ?
O5D N6A C12A C11A -147.0(5) . . . . ?
O5D N6A C12A C13A 35.2(6) . . . . ?
C32 O14 C33 C34 -170.9(7) . . . . ?
C32 O14 C29 O12 -9.4(13) . . . . ?
C33 O14 C32 C31 -74.9(9) . . . . ?
C33 O14 C29 O12 155.8(9) . . . . ?
C29 O14 C32 C31 91.6(8) . . . . ?
C29 O14 C33 C34 22.5(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 237.1 35.4 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 6 5 0.1077 -2.0000 6.0000 5.0000 0.3835 -0.7196 0.4908
2 -7 -5 0.1085 2.0000 -7.0000 -5.0000 -0.4555 0.7998 -0.4849
-6 -8 4 0.1196 -6.0000 -8.0000 4.0000 -0.2644 0.4253 0.9033
6 8 -4 0.1196 6.0000 8.0000 -4.0000 0.2644 -0.4253 -0.9033
7 0 8 0.0717 7.0000 0.0000 8.0000 -0.8878 -0.3240 -0.1633
-8 -1 -8 0.0462 -8.0000 -1.0000 -8.0000 0.8953 0.3985 0.2679
-2 -10 -2 0.1248 -2.0000 -10.0000 -2.0000 -0.4777 0.8811 0.1254
-6 -3 6 0.1167 -6.0000 -3.0000 6.0000 0.0125 -0.0664 1.0052
5 -1 -6 0.1261 5.0000 -1.0000 -6.0000 -0.2208 0.3813 -0.8826
3 10 1 0.1383 3.0000 10.0000 1.0000 0.4396 -0.8300 -0.2899
-1 -7 7 0.0896 -1.0000 -7.0000 7.0000 -0.7141 0.2371 0.6018
7 -3 0 0.0947 7.0000 -3.0000 0.0000 -0.7722 0.2802 -0.6725
2 -5 9 0.0794 2.0000 -5.0000 9.0000 -0.8915 0.0029 0.4257
7 -2 4 0.0770 7.0000 -2.0000 4.0000 -0.8660 0.0182 -0.4149
8 6 7 0.1014 8.0000 6.0000 7.0000 -0.4941 -0.7538 -0.3638
2 3 11 0.1187 2.0000 3.0000 11.0000 -0.3988 -0.7293 0.5096
8 2 8 0.0757 8.0000 2.0000 8.0000 -0.8234 -0.4787 -0.2739

_olex2_date_sample_data_collection 15.7.2013
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_RbCl
_database_code_depnum_ccdc_archive 'CCDC 1425268'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H60 N12 O21.65 Rb, C H4 O, Cl, 0.35(O1)'
_chemical_formula_sum            'C57 H64 Cl N12 O23 Rb'
_chemical_formula_weight         1406.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 N6 O10 Rb1 Cl1'
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'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.38455(15)
_cell_length_b                   12.4289(2)
_cell_length_c                   25.4568(5)
_cell_angle_alpha                91.9928(15)
_cell_angle_beta                 92.1858(14)
_cell_angle_gamma                91.3214(13)
_cell_volume                     3280.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16473
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.2620
_cell_measurement_theta_min      4.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2498
_exptl_crystal_size_mid          0.2061
_exptl_crystal_size_min          0.1427
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21889
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -10.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -73.0000  134.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  125.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega -126.00  -34.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -45.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00   17.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   61.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  141.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  116.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   91.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega  144.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   67.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  116.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  122.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00   99.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  145.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 14 omega   24.00  175.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000  150.0000 151
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0981368000
_diffrn_orient_matrix_UB_12      0.0159257000
_diffrn_orient_matrix_UB_13      0.0467058000
_diffrn_orient_matrix_UB_21      -0.0649258000
_diffrn_orient_matrix_UB_22      0.1054923000
_diffrn_orient_matrix_UB_23      0.0164572000
_diffrn_orient_matrix_UB_31      -0.0905933000
_diffrn_orient_matrix_UB_32      -0.0633180000
_diffrn_orient_matrix_UB_33      0.0349287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10977
_reflns_number_total             11512
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         11512
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+11.9901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9B-C25B = O9C-C25C
 1.42 with sigma of 0.01
 O9C-C24C = O9B-C24B
 1.42 with sigma of 0.01
 C23B-C24B
 1.52 with sigma of 0.02
 O9C-C25C = O9B-C25B = O9B-C24B = O8C-C23C = O8B-C23B = O10B-C26B = O10C-C26C =
  O10C-C27B = O10B-C27B
 1.42 with sigma of 0.01
 C23B-C24B = C26C-C25C = C26B-C25B
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) \\sim Ueq, Uanis(C24C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23B) \\sim Ueq, Uanis(C23C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9D) = Uanis(O9C) = Uanis(O9B)
Uanis(C25C) = Uanis(C25B)
Uanis(C22C) = Uanis(C22B)
Uanis(Cl1B) = Uanis(Cl1A)
Uanis(C24C) = Uanis(C24B)
Uanis(C23C) = Uanis(C23B)
Uanis(C26B) = Uanis(C26C)
4. Others
 Fixed Sof: H21A(0.5) H21B(0.5) H21C(0.5) H21D(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5) H27D(0.5) O8B(0.5) O9B(0.35) O10B(0.5) C22B(0.5) H22C(0.5) H22D(0.5)
 C23B(0.5) H23C(0.5) H23D(0.5) C24B(0.5) H24C(0.5) H24D(0.5) C25B(0.5)
 H25C(0.5) H25D(0.5) C26B(0.5) H26C(0.5) H26D(0.5) O8C(0.5) O9C(0.3) O10C(0.5)
 C22C(0.5) H22E(0.5) H22F(0.5) C23C(0.5) H23E(0.5) H23F(0.5) C24C(0.5)
 H24E(0.5) H24F(0.5) C25C(0.5) H25E(0.5) H25F(0.5) C26C(0.5) H26E(0.5)
 H26F(0.5) Cl1B(0.05) O9D(0.35) Cl1A(0.95)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21E,H21F), C21B(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C23A(H23A,
 H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27E,H27F),
 C27B(H27A,H27B), C27B(H27C,H27D), C28A(H28C,H28D), C28B(H28A,H28B), C22B(H22C,
 H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D),
 C22C(H22E,H22F), C23C(H23E,H23F), C24C(H24E,H24F), C25C(H25E,H25F), C26C(H26E,
 H26F)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C4A(H4AA), C4B(H4BA), C5A(H5A), C5B(H5B), C7A(H7A), C7B(H7B),
 C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.99850(3) 0.54422(3) 0.75831(2) 0.02538(11) Uani 1 1 d . . . . .
O1A O 0.4808(3) 0.8944(2) 0.89716(11) 0.0312(6) Uani 1 1 d . . . . .
O1B O 0.8175(3) 1.0355(2) 0.87208(11) 0.0299(6) Uani 1 1 d . . . . .
O2A O 0.4796(3) 0.9211(3) 0.65557(15) 0.0568(11) Uani 1 1 d . . . . .
O2B O 0.8453(3) 1.0644(2) 0.61461(11) 0.0280(6) Uani 1 1 d . . . . .
O3A O 0.1414(4) 1.1855(3) 1.08234(12) 0.0444(8) Uani 1 1 d . . . . .
O3B O 0.5316(3) 1.3573(3) 1.06233(12) 0.0461(8) Uani 1 1 d . . . . .
O4A O -0.0410(4) 1.1757(4) 1.03739(14) 0.0566(10) Uani 1 1 d . . . . .
O4B O 0.3765(4) 1.4151(3) 1.01365(13) 0.0510(9) Uani 1 1 d . . . . .
O5A O 0.2728(5) 1.1870(4) 0.43990(16) 0.0791(15) Uani 1 1 d . . . . .
O5B O 0.5605(3) 1.3732(3) 0.41944(13) 0.0512(9) Uani 1 1 d . . . . .
O6A O 0.0702(6) 1.1904(4) 0.45818(19) 0.0907(17) Uani 1 1 d . . . . .
O6B O 0.4028(3) 1.4322(2) 0.46359(12) 0.0359(7) Uani 1 1 d . . . . .
O7A O 0.7885(2) 0.6491(2) 0.81534(10) 0.0238(6) Uani 1 1 d . . . . .
O7B O 1.1049(3) 0.7743(2) 0.78848(10) 0.0245(6) Uani 1 1 d . . . . .
O8A O 0.8480(3) 0.4321(2) 0.83660(12) 0.0332(7) Uani 1 1 d . . . . .
O9A O 0.9730(3) 0.3122(2) 0.75533(11) 0.0302(6) Uani 1 1 d . . . . .
O10A O 0.8712(3) 0.4237(2) 0.66587(11) 0.0301(6) Uani 1 1 d . . . . .
O11A O 0.7260(3) 0.5770(2) 0.71752(11) 0.0328(7) Uani 1 1 d . . . . .
O11B O 1.0827(3) 0.7451(2) 0.68837(11) 0.0307(6) Uani 1 1 d . . . . .
N1A N 0.4332(3) 0.8999(3) 0.80819(13) 0.0263(7) Uani 1 1 d . . . . .
H1A H 0.3911 0.9366 0.7855 0.032 Uiso 1 1 calc R . . . .
N1B N 0.7453(3) 1.0242(3) 0.78545(12) 0.0222(6) Uani 1 1 d . . . . .
H1B H 0.6885 1.0506 0.7644 0.027 Uiso 1 1 calc R . . . .
N2A N 0.3218(3) 1.0025(3) 0.86451(13) 0.0267(7) Uani 1 1 d . . . . .
H2A H 0.2933 1.0288 0.8356 0.032 Uiso 1 1 calc R . . . .
N2B N 0.6305(3) 1.1163(2) 0.84554(12) 0.0223(6) Uani 1 1 d . . . . .
H2B H 0.5773 1.1190 0.8189 0.027 Uiso 1 1 calc R . . . .
N3A N 0.3650(3) 0.8196(3) 0.70931(13) 0.0263(7) Uani 1 1 d . . . . .
H3A H 0.2895 0.8019 0.7193 0.032 Uiso 1 1 calc R . . . .
N3B N 0.7242(3) 0.9939(3) 0.67974(12) 0.0263(7) Uani 1 1 d . . . . .
H3B H 0.6465 0.9865 0.6898 0.032 Uiso 1 1 calc R . . . .
N4A N 0.2647(3) 0.9051(3) 0.64102(14) 0.0315(8) Uani 1 1 d . . . . .
H4A H 0.1959 0.8741 0.6516 0.038 Uiso 1 1 calc R . . . .
N4B N 0.6375(3) 1.1187(3) 0.62698(12) 0.0268(7) Uani 1 1 d . . . . .
H4B H 0.5777 1.1148 0.6493 0.032 Uiso 1 1 calc R . . . .
N5A N 0.0754(4) 1.1627(3) 1.04166(14) 0.0366(8) Uani 1 1 d . . . . .
N5B N 0.4715(4) 1.3599(3) 1.02021(14) 0.0336(8) Uani 1 1 d . . . . .
N6A N 0.1812(6) 1.1633(4) 0.46729(18) 0.0645(15) Uani 1 1 d . . . . .
N6B N 0.4981(3) 1.3780(3) 0.45907(13) 0.0294(7) Uani 1 1 d . . . . .
C1A C 0.4183(4) 0.9289(3) 0.86014(15) 0.0246(8) Uani 1 1 d . . . . .
C1B C 0.7388(4) 1.0561(3) 0.83801(14) 0.0214(7) Uani 1 1 d . . . . .
C2A C 0.3773(4) 0.8847(3) 0.66789(16) 0.0265(8) Uani 1 1 d . . . . .
C2B C 0.7450(4) 1.0580(3) 0.63801(14) 0.0234(8) Uani 1 1 d . . . . .
C3A C 0.2653(4) 1.0393(3) 0.91004(15) 0.0243(8) Uani 1 1 d . . . . .
C3B C 0.5966(4) 1.1730(3) 0.89077(15) 0.0223(8) Uani 1 1 d . . . . .
C4A C 0.3292(4) 1.0447(3) 0.95959(15) 0.0269(8) Uani 1 1 d . . . . .
H4AA H 0.4130 1.0204 0.9634 0.032 Uiso 1 1 calc R . . . .
C4B C 0.6592(4) 1.1665(3) 0.94046(15) 0.0267(8) Uani 1 1 d . . . . .
H4BA H 0.7285 1.1213 0.9450 0.032 Uiso 1 1 calc R . . . .
C5A C 0.2679(4) 1.0861(3) 1.00260(15) 0.0275(8) Uani 1 1 d . . . . .
H5A H 0.3107 1.0915 1.0354 0.033 Uiso 1 1 calc R . . . .
C5B C 0.6171(4) 1.2278(3) 0.98272(16) 0.0285(8) Uani 1 1 d . . . . .
H5B H 0.6579 1.2235 1.0157 0.034 Uiso 1 1 calc R . . . .
C6A C 0.1414(4) 1.1198(3) 0.99655(16) 0.0287(9) Uani 1 1 d . . . . .
C6B C 0.5149(4) 1.2951(3) 0.97577(15) 0.0270(8) Uani 1 1 d . . . . .
C7A C 0.0764(4) 1.1128(4) 0.94807(17) 0.0342(9) Uani 1 1 d . . . . .
H7A H -0.0088 1.1338 0.9446 0.041 Uiso 1 1 calc R . . . .
C7B C 0.4506(4) 1.3021(3) 0.92770(16) 0.0321(9) Uani 1 1 d . . . . .
H7B H 0.3812 1.3475 0.9238 0.039 Uiso 1 1 calc R . . . .
C8A C 0.1392(4) 1.0745(3) 0.90522(16) 0.0289(9) Uani 1 1 d . . . . .
H8A H 0.0969 1.0719 0.8723 0.035 Uiso 1 1 calc R . . . .
C8B C 0.4914(4) 1.2402(3) 0.88519(15) 0.0287(9) Uani 1 1 d . . . . .
H8B H 0.4481 1.2436 0.8527 0.034 Uiso 1 1 calc R . . . .
C9A C 0.2503(4) 0.9716(3) 0.59794(16) 0.0281(8) Uani 1 1 d . . . . .
C9B C 0.6122(4) 1.1852(3) 0.58503(14) 0.0224(8) Uani 1 1 d . . . . .
C10A C 0.3495(4) 0.9959(3) 0.56522(16) 0.0319(9) Uani 1 1 d . . . . .
H10A H 0.4313 0.9695 0.5720 0.038 Uiso 1 1 calc R . . . .
C10B C 0.6877(4) 1.1894(3) 0.54090(15) 0.0245(8) Uani 1 1 d . . . . .
H10B H 0.7623 1.1498 0.5390 0.029 Uiso 1 1 calc R . . . .
C11A C 0.3270(5) 1.0592(4) 0.52245(17) 0.0399(11) Uani 1 1 d . . . . .
H11A H 0.3933 1.0764 0.5005 0.048 Uiso 1 1 calc R . . . .
C11B C 0.6494(4) 1.2538(3) 0.49985(15) 0.0277(8) Uani 1 1 d . . . . .
H11B H 0.6981 1.2571 0.4700 0.033 Uiso 1 1 calc R . . . .
C12A C 0.2060(5) 1.0959(4) 0.51298(18) 0.0444(12) Uani 1 1 d . . . . .
C12B C 0.5397(4) 1.3124(3) 0.50339(14) 0.0231(8) Uani 1 1 d . . . . .
C13A C 0.1056(5) 1.0734(5) 0.5443(2) 0.0498(13) Uani 1 1 d . . . . .
H13A H 0.0242 1.1002 0.5369 0.060 Uiso 1 1 calc R . . . .
C13B C 0.4655(4) 1.3118(3) 0.54744(16) 0.0274(8) Uani 1 1 d . . . . .
H13B H 0.3927 1.3538 0.5495 0.033 Uiso 1 1 calc R . . . .
C14A C 0.1274(4) 1.0097(4) 0.58728(19) 0.0410(11) Uani 1 1 d . . . . .
H14A H 0.0602 0.9926 0.6089 0.049 Uiso 1 1 calc R . . . .
C14B C 0.5022(4) 1.2474(3) 0.58813(15) 0.0269(8) Uani 1 1 d . . . . .
H14B H 0.4533 1.2454 0.6179 0.032 Uiso 1 1 calc R . . . .
C15A C 0.5089(4) 0.8174(3) 0.78760(15) 0.0225(8) Uani 1 1 d . . . . .
C15B C 0.8328(3) 0.9543(3) 0.76214(14) 0.0199(7) Uani 1 1 d . . . . .
C16A C 0.4768(4) 0.7802(3) 0.73633(15) 0.0230(8) Uani 1 1 d . . . . .
C16B C 0.8223(3) 0.9392(3) 0.70732(14) 0.0222(8) Uani 1 1 d . . . . .
C17A C 0.5510(4) 0.7043(3) 0.71138(15) 0.0280(8) Uani 1 1 d . . . . .
H17A H 0.5315 0.6840 0.6764 0.034 Uiso 1 1 calc R . . . .
C17B C 0.9025(4) 0.8678(3) 0.68187(15) 0.0251(8) Uani 1 1 d . . . . .
H17B H 0.8936 0.8564 0.6456 0.030 Uiso 1 1 calc R . . . .
C18A C 0.6533(4) 0.6585(3) 0.73766(15) 0.0247(8) Uani 1 1 d . . . . .
C18B C 0.9949(3) 0.8139(3) 0.70997(15) 0.0220(7) Uani 1 1 d . . . . .
C19A C 0.6835(3) 0.6930(3) 0.79012(15) 0.0217(7) Uani 1 1 d . . . . .
C19B C 1.0083(3) 0.8307(3) 0.76483(14) 0.0198(7) Uani 1 1 d . . . . .
C20A C 0.6135(4) 0.7727(3) 0.81443(14) 0.0232(8) Uani 1 1 d . . . . .
H20A H 0.6361 0.7966 0.8486 0.028 Uiso 1 1 calc R . . . .
C20B C 0.9261(3) 0.8989(3) 0.79088(14) 0.0204(7) Uani 1 1 d . . . . .
H20B H 0.9330 0.9078 0.8273 0.024 Uiso 1 1 calc R . . . .
C21A C 0.7645(4) 0.5988(3) 0.86424(15) 0.0293(9) Uani 1 1 d . . . . .
H21E H 0.6917 0.6323 0.8805 0.035 Uiso 1 1 calc R . . . .
H21F H 0.8392 0.6095 0.8880 0.035 Uiso 1 1 calc R . . . .
C21B C 1.1070(4) 0.7693(3) 0.84469(15) 0.0262(8) Uani 1 1 d . . . . .
H21A H 1.0289 0.7346 0.8563 0.031 Uiso 0.5 1 calc R . P A 1
H21B H 1.1156 0.8408 0.8612 0.031 Uiso 0.5 1 calc R . P A 1
H21C H 1.0229 0.7454 0.8557 0.031 Uiso 0.5 1 calc R . P B 2
H21D H 1.1250 0.8407 0.8602 0.031 Uiso 0.5 1 calc R . P B 2
C22A C 0.7366(4) 0.4814(4) 0.85549(18) 0.0339(9) Uani 1 1 d . . . . .
H22A H 0.7129 0.4499 0.8882 0.041 Uiso 1 1 calc R . . . .
H22B H 0.6652 0.4701 0.8301 0.041 Uiso 1 1 calc R . . . .
C23A C 0.8310(5) 0.3183(3) 0.82953(18) 0.0356(10) Uani 1 1 d . . . . .
H23A H 0.7565 0.3015 0.8063 0.043 Uiso 1 1 calc R . . . .
H23B H 0.8167 0.2863 0.8631 0.043 Uiso 1 1 calc R . . . .
C24A C 0.9497(4) 0.2737(3) 0.80621(17) 0.0341(9) Uani 1 1 d . . . . .
H24A H 1.0235 0.2926 0.8295 0.041 Uiso 1 1 calc R . . . .
H24B H 0.9414 0.1958 0.8039 0.041 Uiso 1 1 calc R . . . .
C25A C 0.8975(4) 0.2579(3) 0.71369(18) 0.0345(10) Uani 1 1 d . . . . .
H25A H 0.8069 0.2579 0.7217 0.041 Uiso 1 1 calc R . . . .
H25B H 0.9238 0.1839 0.7095 0.041 Uiso 1 1 calc R . . . .
C26A C 0.9186(4) 0.3166(3) 0.66411(18) 0.0342(9) Uani 1 1 d . . . . .
H26A H 1.0101 0.3197 0.6579 0.041 Uiso 1 1 calc R . . . .
H26B H 0.8760 0.2765 0.6348 0.041 Uiso 1 1 calc R . . . .
C27A C 0.7362(4) 0.4258(4) 0.65860(18) 0.0355(10) Uani 1 1 d . . . . .
H27E H 0.6963 0.3811 0.6842 0.043 Uiso 1 1 calc R . . . .
H27F H 0.7112 0.3966 0.6238 0.043 Uiso 1 1 calc R . . . .
C27B C 1.1511(5) 0.6121(4) 0.62863(18) 0.0468(12) Uani 1 1 d D . . . .
H27A H 1.1266 0.5663 0.5981 0.056 Uiso 0.5 1 calc R . P C 1
H27B H 1.2282 0.6532 0.6210 0.056 Uiso 0.5 1 calc R . P C 1
H27C H 1.1428 0.5882 0.5919 0.056 Uiso 0.5 1 calc R . P D 2
H27D H 1.2334 0.6499 0.6343 0.056 Uiso 0.5 1 calc R . P D 2
C28A C 0.6898(4) 0.5387(4) 0.66466(16) 0.0330(9) Uani 1 1 d . . . . .
H28C H 0.7292 0.5842 0.6392 0.040 Uiso 1 1 calc R . . . .
H28D H 0.5970 0.5398 0.6590 0.040 Uiso 1 1 calc R . . . .
C28B C 1.0445(5) 0.6862(4) 0.64122(17) 0.0417(11) Uani 1 1 d . . . . .
H28A H 1.0298 0.7350 0.6128 0.050 Uiso 1 1 calc R . . . .
H28B H 0.9654 0.6453 0.6460 0.050 Uiso 1 1 calc R . . . .
O8B O 1.2103(7) 0.5964(7) 0.8341(4) 0.0247(18) Uani 0.5 1 d D . P E 1
O9B O 1.2626(9) 0.4728(9) 0.7612(4) 0.0356(14) Uani 0.35 1 d D . P E 1
O10B O 1.1744(15) 0.5492(10) 0.6725(5) 0.065(4) Uani 0.5 1 d D . P E 1
C22B C 1.228(4) 0.701(5) 0.858(2) 0.024(5) Uani 0.5 1 d . . P E 1
H22C H 1.3049 0.7352 0.8452 0.029 Uiso 0.5 1 calc R . P E 1
H22D H 1.2394 0.6953 0.8959 0.029 Uiso 0.5 1 calc R . P E 1
C23B C 1.3270(8) 0.5377(7) 0.8344(4) 0.0394(16) Uani 0.5 1 d D U P E 1
H23C H 1.3577 0.5292 0.8704 0.047 Uiso 0.5 1 calc R . P E 1
H23D H 1.3923 0.5782 0.8166 0.047 Uiso 0.5 1 calc R . P E 1
C24B C 1.3076(14) 0.4293(8) 0.8077(4) 0.067(3) Uani 0.5 1 d D U P E 1
H24C H 1.3872 0.3908 0.8040 0.080 Uiso 0.5 1 calc R . P E 1
H24D H 1.2436 0.3846 0.8240 0.080 Uiso 0.5 1 calc R . P E 1
C25B C 1.3456(9) 0.4729(9) 0.7188(4) 0.0456(18) Uani 0.5 1 d D . P E 1
H25C H 1.4046 0.4137 0.7208 0.055 Uiso 0.5 1 calc R . P E 1
H25D H 1.3953 0.5399 0.7188 0.055 Uiso 0.5 1 calc R . P E 1
C26B C 1.2602(17) 0.4605(15) 0.6706(6) 0.056(3) Uani 0.5 1 d D . P E 1
H26C H 1.3105 0.4624 0.6393 0.067 Uiso 0.5 1 calc R . P E 1
H26D H 1.2121 0.3926 0.6702 0.067 Uiso 0.5 1 calc R . P E 1
O8C O 1.1647(9) 0.5896(7) 0.8495(4) 0.040(2) Uani 0.5 1 d D . P E 2
O9C O 1.2518(11) 0.4304(9) 0.7601(4) 0.0356(14) Uani 0.3 1 d D . P E 2
O10C O 1.1465(13) 0.5232(7) 0.6605(4) 0.032(2) Uani 0.5 1 d D . P E 2
C22C C 1.203(4) 0.697(4) 0.863(2) 0.024(5) Uani 0.5 1 d . . P E 2
H22E H 1.2847 0.7136 0.8480 0.029 Uiso 0.5 1 calc R . P E 2
H22F H 1.2142 0.7053 0.9013 0.029 Uiso 0.5 1 calc R . P E 2
C23C C 1.2611(9) 0.5111(7) 0.8548(4) 0.0394(16) Uani 0.5 1 d D U P E 2
H23E H 1.2223 0.4455 0.8673 0.047 Uiso 0.5 1 calc R . P E 2
H23F H 1.3259 0.5369 0.8810 0.047 Uiso 0.5 1 calc R . P E 2
C24C C 1.3285(13) 0.4846(11) 0.8015(5) 0.067(3) Uani 0.5 1 d D U P E 2
H24E H 1.3611 0.5517 0.7883 0.080 Uiso 0.5 1 calc R . P E 2
H24F H 1.4023 0.4406 0.8093 0.080 Uiso 0.5 1 calc R . P E 2
C25C C 1.2829(9) 0.4123(8) 0.7070(4) 0.0456(18) Uani 0.5 1 d D . P E 2
H25E H 1.2370 0.3456 0.6968 0.055 Uiso 0.5 1 calc R . P E 2
H25F H 1.3733 0.3942 0.7091 0.055 Uiso 0.5 1 calc R . P E 2
C26C C 1.2717(17) 0.4773(16) 0.6591(7) 0.056(3) Uani 0.5 1 d D . P E 2
H26E H 1.3383 0.5333 0.6598 0.067 Uiso 0.5 1 calc R . P E 2
H26F H 1.2792 0.4321 0.6276 0.067 Uiso 0.5 1 calc R . P E 2
O12 O 0.2745(3) 1.0582(3) 0.75634(13) 0.0445(8) Uani 1 1 d . . . F 1
H12 H 0.3412 1.0905 0.7496 0.067 Uiso 1 1 calc GR . . F 1
C29 C 0.1700(5) 1.1045(4) 0.7302(2) 0.0476(12) Uani 1 1 d . . . F 1
H29A H 0.0930 1.0626 0.7354 0.071 Uiso 1 1 calc GR . . F 1
H29B H 0.1853 1.1061 0.6933 0.071 Uiso 1 1 calc GR . . F 1
H29C H 0.1599 1.1766 0.7439 0.071 Uiso 1 1 calc GR . . F 1
Cl1B Cl 0.479(2) 1.141(2) 0.7324(9) 0.0345(3) Uani 0.05 1 d . . P G 2
O9D O 1.2983(10) 0.4932(7) 0.7473(5) 0.0356(14) Uani 0.35 1 d . . P H 3
Cl1A Cl 0.51616(11) 1.19474(11) 0.73635(4) 0.0345(3) Uani 0.95 1 d . . P I 1


_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
Rb1 O7A 2.967(3) . ?
Rb1 O7B 3.102(3) . ?
Rb1 O8A 2.947(3) . ?
Rb1 O9A 2.888(3) . ?
Rb1 O10A 2.992(3) . ?
Rb1 O11A 3.019(3) . ?
Rb1 O8B 2.917(10) . ?
Rb1 O9B 2.901(9) . ?
Rb1 O10B 2.902(13) . ?
Rb1 O8C 2.872(10) . ?
Rb1 O9C 3.015(12) . ?
Rb1 O10C 2.983(14) . ?
O1A C1A 1.220(5) . ?
O1B C1B 1.207(5) . ?
O2A C2A 1.202(5) . ?
O2B C2B 1.222(5) . ?
O3A N5A 1.240(5) . ?
O3B N5B 1.222(5) . ?
O4A N5A 1.225(5) . ?
O4B N5B 1.225(5) . ?
O5A N6A 1.237(8) . ?
O5B N6B 1.220(5) . ?
O6A N6A 1.224(8) . ?
O6B N6B 1.217(5) . ?
O7A C19A 1.378(4) . ?
O7A C21A 1.440(5) . ?
O7B C19B 1.370(4) . ?
O7B C21B 1.434(4) . ?
O8A C22A 1.414(5) . ?
O8A C23A 1.426(5) . ?
O9A C24A 1.424(5) . ?
O9A C25A 1.434(5) . ?
O10A C26A 1.429(5) . ?
O10A C27A 1.408(5) . ?
O11A C18A 1.374(5) . ?
O11A C28A 1.445(5) . ?
O11B C18B 1.381(5) . ?
O11B C28B 1.422(5) . ?
N1A C1A 1.374(5) . ?
N1A C15A 1.406(5) . ?
N1B C1B 1.387(5) . ?
N1B C15B 1.405(5) . ?
N2A C1A 1.377(5) . ?
N2A C3A 1.387(5) . ?
N2B C1B 1.381(5) . ?
N2B C3B 1.390(5) . ?
N3A C2A 1.360(5) . ?
N3A C16A 1.431(5) . ?
N3B C2B 1.370(5) . ?
N3B C16B 1.416(5) . ?
N4A C2A 1.365(5) . ?
N4A C9A 1.402(5) . ?
N4B C2B 1.387(5) . ?
N4B C9B 1.394(5) . ?
N5A C6A 1.451(5) . ?
N5B C6B 1.457(5) . ?
N6A C12A 1.475(6) . ?
N6B C12B 1.472(5) . ?
C3A C4A 1.401(5) . ?
C3A C8A 1.393(6) . ?
C3B C4B 1.406(5) . ?
C3B C8B 1.397(5) . ?
C4A C5A 1.377(6) . ?
C4B C5B 1.387(6) . ?
C5A C6A 1.393(6) . ?
C5B C6B 1.376(6) . ?
C6A C7A 1.383(6) . ?
C6B C7B 1.378(6) . ?
C7A C8A 1.369(6) . ?
C7B C8B 1.391(6) . ?
C9A C10A 1.383(6) . ?
C9A C14A 1.392(6) . ?
C9B C10B 1.396(5) . ?
C9B C14B 1.397(5) . ?
C10A C11A 1.381(6) . ?
C10B C11B 1.390(6) . ?
C11A C12A 1.362(7) . ?
C11B C12B 1.371(6) . ?
C12A C13A 1.366(8) . ?
C12B C13B 1.385(6) . ?
C13A C14A 1.387(7) . ?
C13B C14B 1.379(6) . ?
C15A C16A 1.395(5) . ?
C15A C20A 1.397(5) . ?
C15B C16B 1.401(5) . ?
C15B C20B 1.400(5) . ?
C16A C17A 1.384(6) . ?
C16B C17B 1.392(6) . ?
C17A C18A 1.379(5) . ?
C17B C18B 1.375(5) . ?
C18A C19A 1.410(5) . ?
C18B C19B 1.406(5) . ?
C19A C20A 1.385(5) . ?
C19B C20B 1.388(5) . ?
C21A C22A 1.488(6) . ?
C21B C22B 1.57(6) . ?
C21B C22C 1.44(6) . ?
C23A C24A 1.498(6) . ?
C25A C26A 1.500(6) . ?
C27A C28A 1.498(6) . ?
C27B C28B 1.494(7) . ?
C27B O10B 1.402(8) . ?
C27B O10C 1.393(8) . ?
O8B C22B 1.42(6) . ?
O8B C23B 1.428(8) . ?
O9B C24B 1.388(7) . ?
O9B C25B 1.407(7) . ?
O10B C26B 1.434(9) . ?
C23B C24B 1.494(8) . ?
C25B C26B 1.487(10) . ?
O8C C22C 1.41(6) . ?
O8C C23C 1.420(8) . ?
O9C C24C 1.435(9) . ?
O9C C25C 1.415(7) . ?
O10C C26C 1.432(9) . ?
C23C C24C 1.578(17) . ?
C25C C26C 1.487(10) . ?
O12 C29 1.397(6) . ?

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
O7A Rb1 O7B 75.10(7) . . ?
O7A Rb1 O10A 106.10(8) . . ?
O7A Rb1 O11A 52.94(7) . . ?
O7A Rb1 O9C 149.85(18) . . ?
O7A Rb1 O10C 148.3(2) . . ?
O8A Rb1 O7A 57.51(8) . . ?
O8A Rb1 O7B 117.63(8) . . ?
O8A Rb1 O10A 94.44(8) . . ?
O8A Rb1 O11A 78.42(9) . . ?
O8A Rb1 O9C 103.76(19) . . ?
O8A Rb1 O10C 146.49(17) . . ?
O9A Rb1 O7A 112.43(8) . . ?
O9A Rb1 O7B 159.85(7) . . ?
O9A Rb1 O8A 59.03(8) . . ?
O9A Rb1 O10A 58.74(8) . . ?
O9A Rb1 O11A 94.30(8) . . ?
O9A Rb1 O8B 105.33(18) . . ?
O9A Rb1 O9B 76.1(2) . . ?
O9A Rb1 O10B 94.2(3) . . ?
O9A Rb1 O9C 65.9(2) . . ?
O9A Rb1 O10C 87.58(17) . . ?
O10A Rb1 O7B 139.07(7) . . ?
O10A Rb1 O11A 55.15(8) . . ?
O10A Rb1 O9C 98.26(19) . . ?
O11A Rb1 O7B 104.62(7) . . ?
O8B Rb1 O7A 98.41(16) . . ?
O8B Rb1 O7B 54.54(18) . . ?
O8B Rb1 O8A 92.70(16) . . ?
O8B Rb1 O10A 154.47(17) . . ?
O8B Rb1 O11A 150.36(16) . . ?
O9B Rb1 O7A 147.5(2) . . ?
O9B Rb1 O7B 87.9(2) . . ?
O9B Rb1 O8A 110.45(19) . . ?
O9B Rb1 O10A 104.8(2) . . ?
O9B Rb1 O11A 159.5(2) . . ?
O9B Rb1 O8B 49.9(3) . . ?
O9B Rb1 O10B 53.7(3) . . ?
O10B Rb1 O7A 148.2(2) . . ?
O10B Rb1 O7B 85.9(3) . . ?
O10B Rb1 O8A 152.9(2) . . ?
O10B Rb1 O10A 72.3(3) . . ?
O10B Rb1 O11A 110.2(3) . . ?
O10B Rb1 O8B 90.6(3) . . ?
O8C Rb1 O7A 88.10(19) . . ?
O8C Rb1 O7B 57.55(18) . . ?
O8C Rb1 O8A 81.2(2) . . ?
O8C Rb1 O9A 103.10(18) . . ?
O8C Rb1 O10A 159.99(18) . . ?
O8C Rb1 O11A 141.02(19) . . ?
O8C Rb1 O9C 64.3(3) . . ?
O8C Rb1 O10C 111.9(3) . . ?
O9C Rb1 O7B 97.9(2) . . ?
O9C Rb1 O11A 153.3(2) . . ?
O10C Rb1 O7B 94.59(16) . . ?
O10C Rb1 O10A 62.47(19) . . ?
O10C Rb1 O11A 103.4(2) . . ?
O10C Rb1 O9C 60.1(3) . . ?
C19A O7A Rb1 123.0(2) . . ?
C19A O7A C21A 116.1(3) . . ?
C21A O7A Rb1 112.1(2) . . ?
C19B O7B Rb1 97.8(2) . . ?
C19B O7B C21B 117.6(3) . . ?
C21B O7B Rb1 99.6(2) . . ?
C22A O8A Rb1 118.6(2) . . ?
C22A O8A C23A 112.2(3) . . ?
C23A O8A Rb1 117.2(2) . . ?
C24A O9A Rb1 110.9(2) . . ?
C24A O9A C25A 114.1(3) . . ?
C25A O9A Rb1 119.8(2) . . ?
C26A O10A Rb1 108.5(2) . . ?
C27A O10A Rb1 119.3(2) . . ?
C27A O10A C26A 112.4(3) . . ?
C18A O11A Rb1 121.1(2) . . ?
C18A O11A C28A 115.8(3) . . ?
C28A O11A Rb1 118.5(2) . . ?
C18B O11B Rb1 94.1(2) . . ?
C18B O11B C28B 117.8(3) . . ?
C28B O11B Rb1 90.9(3) . . ?
C1A N1A C15A 127.8(3) . . ?
C1B N1B C15B 128.4(3) . . ?
C1A N2A C3A 127.6(3) . . ?
C1B N2B C3B 128.1(3) . . ?
C2A N3A C16A 120.5(3) . . ?
C2B N3B C16B 124.3(3) . . ?
C2A N4A C9A 126.4(4) . . ?
C2B N4B C9B 129.6(3) . . ?
O3A N5A C6A 117.6(4) . . ?
O4A N5A O3A 123.7(4) . . ?
O4A N5A C6A 118.7(4) . . ?
O3B N5B O4B 122.7(4) . . ?
O3B N5B C6B 118.8(4) . . ?
O4B N5B C6B 118.5(3) . . ?
O5A N6A C12A 118.2(6) . . ?
O6A N6A O5A 124.0(5) . . ?
O6A N6A C12A 117.7(6) . . ?
O5B N6B C12B 117.7(3) . . ?
O6B N6B O5B 123.8(3) . . ?
O6B N6B C12B 118.5(3) . . ?
O1A C1A N1A 125.1(4) . . ?
O1A C1A N2A 124.7(4) . . ?
N1A C1A N2A 110.1(3) . . ?
O1B C1B N1B 124.8(3) . . ?
O1B C1B N2B 124.9(3) . . ?
N2B C1B N1B 110.2(3) . . ?
O2A C2A N3A 122.6(4) . . ?
O2A C2A N4A 122.4(4) . . ?
N3A C2A N4A 115.0(3) . . ?
O2B C2B N3B 125.3(3) . . ?
O2B C2B N4B 124.0(3) . . ?
N3B C2B N4B 110.6(3) . . ?
N2A C3A C4A 123.5(4) . . ?
N2A C3A C8A 117.3(3) . . ?
C8A C3A C4A 119.2(4) . . ?
N2B C3B C4B 125.0(3) . . ?
N2B C3B C8B 116.0(3) . . ?
C8B C3B C4B 119.0(4) . . ?
C5A C4A C3A 120.0(4) . . ?
C5B C4B C3B 119.8(4) . . ?
C4A C5A C6A 119.4(4) . . ?
C6B C5B C4B 119.9(4) . . ?
C5A C6A N5A 119.9(4) . . ?
C7A C6A N5A 118.9(4) . . ?
C7A C6A C5A 121.1(4) . . ?
C5B C6B N5B 119.7(4) . . ?
C5B C6B C7B 121.7(4) . . ?
C7B C6B N5B 118.6(4) . . ?
C8A C7A C6A 119.1(4) . . ?
C6B C7B C8B 118.8(4) . . ?
C7A C8A C3A 121.2(4) . . ?
C7B C8B C3B 120.8(4) . . ?
C10A C9A N4A 123.3(4) . . ?
C10A C9A C14A 120.0(4) . . ?
C14A C9A N4A 116.7(4) . . ?
N4B C9B C10B 123.6(3) . . ?
N4B C9B C14B 116.3(3) . . ?
C10B C9B C14B 120.1(3) . . ?
C11A C10A C9A 120.0(4) . . ?
C11B C10B C9B 118.9(4) . . ?
C12A C11A C10A 118.9(5) . . ?
C12B C11B C10B 119.9(4) . . ?
C11A C12A N6A 119.2(5) . . ?
C11A C12A C13A 122.8(4) . . ?
C13A C12A N6A 118.0(5) . . ?
C11B C12B N6B 119.4(3) . . ?
C11B C12B C13B 122.1(3) . . ?
C13B C12B N6B 118.4(3) . . ?
C12A C13A C14A 118.7(5) . . ?
C14B C13B C12B 118.3(4) . . ?
C13A C14A C9A 119.7(5) . . ?
C13B C14B C9B 120.7(4) . . ?
C16A C15A N1A 116.5(3) . . ?
C16A C15A C20A 118.9(3) . . ?
C20A C15A N1A 124.6(3) . . ?
C16B C15B N1B 117.0(3) . . ?
C20B C15B N1B 123.4(3) . . ?
C20B C15B C16B 119.6(3) . . ?
C15A C16A N3A 119.9(3) . . ?
C17A C16A N3A 119.4(3) . . ?
C17A C16A C15A 120.7(3) . . ?
C15B C16B N3B 118.0(3) . . ?
C17B C16B N3B 121.9(3) . . ?
C17B C16B C15B 120.0(3) . . ?
C18A C17A C16A 120.9(4) . . ?
C18B C17B C16B 120.5(3) . . ?
O11A C18A C17A 125.0(3) . . ?
O11A C18A C19A 116.3(3) . . ?
C17A C18A C19A 118.6(3) . . ?
O11B C18B Rb1 63.47(19) . . ?
O11B C18B C19B 115.0(3) . . ?
C17B C18B Rb1 131.7(3) . . ?
C17B C18B O11B 125.1(3) . . ?
C17B C18B C19B 119.9(3) . . ?
C19B C18B Rb1 76.5(2) . . ?
O7A C19A C18A 118.0(3) . . ?
O7A C19A C20A 121.2(3) . . ?
C20A C19A C18A 120.7(3) . . ?
O7B C19B Rb1 59.77(17) . . ?
O7B C19B C18B 114.7(3) . . ?
O7B C19B C20B 125.1(3) . . ?
C18B C19B Rb1 80.8(2) . . ?
C20B C19B Rb1 127.8(2) . . ?
C20B C19B C18B 120.2(3) . . ?
C19A C20A C15A 120.1(3) . . ?
C19B C20B C15B 119.8(3) . . ?
O7A C21A C22A 110.9(3) . . ?
O7B C21B Rb1 57.46(18) . . ?
O7B C21B C22B 104(2) . . ?
O7B C21B C22C 111(2) . . ?
C22B C21B Rb1 86(2) . . ?
C22C C21B Rb1 85(2) . . ?
O8A C22A C21A 108.8(3) . . ?
O8A C23A C24A 108.7(4) . . ?
O9A C24A Rb1 47.72(17) . . ?
O9A C24A C23A 113.3(3) . . ?
C23A C24A Rb1 84.9(2) . . ?
O9A C25A C26A 107.8(3) . . ?
O10A C26A Rb1 50.05(18) . . ?
O10A C26A C25A 113.1(4) . . ?
C25A C26A Rb1 82.5(2) . . ?
O10A C27A C28A 110.6(4) . . ?
O10B C27B C28B 107.7(7) . . ?
O10C C27B C28B 110.0(7) . . ?
O11A C28A C27A 107.3(3) . . ?
O11B C28B Rb1 65.5(2) . . ?
O11B C28B C27B 107.2(4) . . ?
C27B C28B Rb1 88.7(3) . . ?
C22B O8B Rb1 122(2) . . ?
C22B O8B C23B 112(2) . . ?
C23B O8B Rb1 121.6(6) . . ?
C24B O9B Rb1 116.7(8) . . ?
C24B O9B C25B 117.6(10) . . ?
C25B O9B Rb1 125.6(6) . . ?
C27B O10B Rb1 121.6(8) . . ?
C27B O10B C26B 121.4(10) . . ?
C26B O10B Rb1 114.2(8) . . ?
O8B C22B C21B 109(4) . . ?
O8B C23B C24B 111.5(8) . . ?
O9B C24B Rb1 43.9(6) . . ?
O9B C24B C23B 92.6(8) . . ?
C23B C24B Rb1 83.5(5) . . ?
O9B C25B C26B 105.6(10) . . ?
O10B C26B Rb1 45.3(6) . . ?
O10B C26B C25B 106.0(12) . . ?
C25B C26B Rb1 85.1(8) . . ?
C22C O8C Rb1 120(3) . . ?
C22C O8C C23C 116(2) . . ?
C23C O8C Rb1 111.5(6) . . ?
C24C O9C Rb1 105.0(8) . . ?
C25C O9C Rb1 106.3(7) . . ?
C25C O9C C24C 128.1(11) . . ?
C27B O10C Rb1 117.3(8) . . ?
C27B O10C C26C 105.9(10) . . ?
C26C O10C Rb1 123.1(8) . . ?
O8C C22C C21B 110(4) . . ?
O8C C23C Rb1 47.2(5) . . ?
O8C C23C C24C 112.7(8) . . ?
C24C C23C Rb1 78.2(5) . . ?
O9C C24C Rb1 52.7(6) . . ?
O9C C24C C23C 117.4(11) . . ?
C23C C24C Rb1 76.9(5) . . ?
O9C C25C Rb1 52.0(6) . . ?
O9C C25C C26C 133.9(12) . . ?
C26C C25C Rb1 89.6(8) . . ?
O10C C26C C25C 105.2(11) . . ?

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
Rb1 O7A C19A C18A 20.3(4) . . . . ?
Rb1 O7A C19A C20A -156.4(3) . . . . ?
Rb1 O7A C21A C22A -55.4(4) . . . . ?
Rb1 O7B C19B C18B -61.9(3) . . . . ?
Rb1 O7B C19B C20B 117.3(3) . . . . ?
Rb1 O7B C21B C22B 76.3(19) . . . . ?
Rb1 O7B C21B C22C 69(2) . . . . ?
Rb1 O8A C22A C21A -41.0(4) . . . . ?
Rb1 O8A C23A C24A 34.0(4) . . . . ?
Rb1 O9A C24A C23A 58.5(4) . . . . ?
Rb1 O9A C25A C26A 37.4(4) . . . . ?
Rb1 O10A C26A C25A 57.1(4) . . . . ?
Rb1 O10A C27A C28A 47.2(4) . . . . ?
Rb1 O11A C18A C17A 155.8(3) . . . . ?
Rb1 O11A C18A C19A -27.4(5) . . . . ?
Rb1 O11A C28A C27A 47.6(4) . . . . ?
Rb1 O11B C18B C17B -123.9(4) . . . . ?
Rb1 O11B C18B C19B 58.7(3) . . . . ?
Rb1 O11B C28B C27B -80.4(4) . . . . ?
Rb1 C18B C19B O7B 50.5(3) . . . . ?
Rb1 C18B C19B C20B -128.7(3) . . . . ?
Rb1 C19B C20B C15B -105.1(4) . . . . ?
Rb1 C21B C22B O8B -7(3) . . . . ?
Rb1 C21B C22C O8C -18(3) . . . . ?
Rb1 O8B C22B C21B 10(4) . . . . ?
Rb1 O8B C23B C24B -21.3(11) . . . . ?
Rb1 O9B C24B C23B -77.8(10) . . . . ?
Rb1 O9B C25B C26B -28.3(13) . . . . ?
Rb1 O10B C26B C25B -65.9(15) . . . . ?
Rb1 O8C C22C C21B 27(4) . . . . ?
Rb1 O8C C23C C24C 46.3(10) . . . . ?
Rb1 O9C C24C C23C 44.3(11) . . . . ?
Rb1 O9C C25C C26C 40.0(17) . . . . ?
Rb1 O10C C26C C25C 19.9(19) . . . . ?
Rb1 C23C C24C O9C -34.8(9) . . . . ?
Rb1 C25C C26C O10C -13.4(13) . . . . ?
O3A N5A C6A C5A 12.4(6) . . . . ?
O3A N5A C6A C7A -167.8(4) . . . . ?
O3B N5B C6B C5B 3.9(6) . . . . ?
O3B N5B C6B C7B -176.9(4) . . . . ?
O4A N5A C6A C5A -168.6(4) . . . . ?
O4A N5A C6A C7A 11.2(6) . . . . ?
O4B N5B C6B C5B -176.5(4) . . . . ?
O4B N5B C6B C7B 2.7(6) . . . . ?
O5A N6A C12A C11A -2.2(7) . . . . ?
O5A N6A C12A C13A 177.5(5) . . . . ?
O5B N6B C12B C11B 3.6(6) . . . . ?
O5B N6B C12B C13B -176.1(4) . . . . ?
O6A N6A C12A C11A 176.3(5) . . . . ?
O6A N6A C12A C13A -4.0(8) . . . . ?
O6B N6B C12B C11B -177.7(4) . . . . ?
O6B N6B C12B C13B 2.6(5) . . . . ?
O7A C19A C20A C15A 178.8(3) . . . . ?
O7A C21A C22A O8A 64.7(4) . . . . ?
O7B C19B C20B C15B 178.4(3) . . . . ?
O7B C21B C22B O8B -62(3) . . . . ?
O7B C21B C22C O8C -70(3) . . . . ?
O8A C23A C24A Rb1 -23.8(3) . . . . ?
O8A C23A C24A O9A -63.1(5) . . . . ?
O9A C25A C26A Rb1 -24.5(3) . . . . ?
O9A C25A C26A O10A -65.0(5) . . . . ?
O10A C27A C28A O11A -60.9(5) . . . . ?
O11A C18A C19A O7A 5.1(5) . . . . ?
O11A C18A C19A C20A -178.3(4) . . . . ?
O11B C18B C19B Rb1 -51.8(3) . . . . ?
O11B C18B C19B O7B -1.3(5) . . . . ?
O11B C18B C19B C20B 179.5(3) . . . . ?
N1A C15A C16A N3A -5.3(5) . . . . ?
N1A C15A C16A C17A 175.6(4) . . . . ?
N1A C15A C20A C19A -178.7(4) . . . . ?
N1B C15B C16B N3B -0.8(5) . . . . ?
N1B C15B C16B C17B -177.4(3) . . . . ?
N1B C15B C20B C19B 179.5(3) . . . . ?
N2A C3A C4A C5A 177.5(4) . . . . ?
N2A C3A C8A C7A -179.5(4) . . . . ?
N2B C3B C4B C5B 179.5(4) . . . . ?
N2B C3B C8B C7B -178.9(4) . . . . ?
N3A C16A C17A C18A -174.9(4) . . . . ?
N3B C16B C17B C18B -178.4(3) . . . . ?
N4A C9A C10A C11A 177.8(4) . . . . ?
N4A C9A C14A C13A -178.1(5) . . . . ?
N4B C9B C10B C11B 176.2(4) . . . . ?
N4B C9B C14B C13B -176.8(4) . . . . ?
N5A C6A C7A C8A 178.6(4) . . . . ?
N5B C6B C7B C8B -179.8(4) . . . . ?
N6A C12A C13A C14A 179.7(5) . . . . ?
N6B C12B C13B C14B 177.8(4) . . . . ?
C1A N1A C15A C16A 159.5(4) . . . . ?
C1A N1A C15A C20A -21.8(6) . . . . ?
C1A N2A C3A C4A 28.5(6) . . . . ?
C1A N2A C3A C8A -153.0(4) . . . . ?
C1B N1B C15B C16B -177.0(4) . . . . ?
C1B N1B C15B C20B 4.2(6) . . . . ?
C1B N2B C3B C4B -9.8(6) . . . . ?
C1B N2B C3B C8B 170.7(4) . . . . ?
C2A N3A C16A C15A 110.7(4) . . . . ?
C2A N3A C16A C17A -70.2(5) . . . . ?
C2A N4A C9A C10A 23.6(7) . . . . ?
C2A N4A C9A C14A -159.5(4) . . . . ?
C2B N3B C16B C15B 127.1(4) . . . . ?
C2B N3B C16B C17B -56.3(5) . . . . ?
C2B N4B C9B C10B 10.1(6) . . . . ?
C2B N4B C9B C14B -171.9(4) . . . . ?
C3A N2A C1A O1A -9.9(7) . . . . ?
C3A N2A C1A N1A 169.9(4) . . . . ?
C3A C4A C5A C6A 1.6(6) . . . . ?
C3B N2B C1B O1B 6.8(6) . . . . ?
C3B N2B C1B N1B -172.1(3) . . . . ?
C3B C4B C5B C6B -0.4(6) . . . . ?
C4A C3A C8A C7A -0.9(6) . . . . ?
C4A C5A C6A N5A 179.5(4) . . . . ?
C4A C5A C6A C7A -0.3(6) . . . . ?
C4B C3B C8B C7B 1.6(6) . . . . ?
C4B C5B C6B N5B -179.6(4) . . . . ?
C4B C5B C6B C7B 1.2(7) . . . . ?
C5A C6A C7A C8A -1.6(7) . . . . ?
C5B C6B C7B C8B -0.6(7) . . . . ?
C6A C7A C8A C3A 2.2(7) . . . . ?
C6B C7B C8B C3B -0.8(7) . . . . ?
C8A C3A C4A C5A -1.1(6) . . . . ?
C8B C3B C4B C5B -1.0(6) . . . . ?
C9A N4A C2A O2A -2.3(7) . . . . ?
C9A N4A C2A N3A 178.2(4) . . . . ?
C9A C10A C11A C12A -0.7(7) . . . . ?
C9B N4B C2B O2B 9.8(7) . . . . ?
C9B N4B C2B N3B -172.6(4) . . . . ?
C9B C10B C11B C12B 0.5(6) . . . . ?
C10A C9A C14A C13A -1.0(7) . . . . ?
C10A C11A C12A N6A -179.8(4) . . . . ?
C10A C11A C12A C13A 0.5(7) . . . . ?
C10B C9B C14B C13B 1.3(6) . . . . ?
C10B C11B C12B N6B -178.4(4) . . . . ?
C10B C11B C12B C13B 1.4(6) . . . . ?
C11A C12A C13A C14A -0.6(8) . . . . ?
C11B C12B C13B C14B -1.9(6) . . . . ?
C12A C13A C14A C9A 0.8(8) . . . . ?
C12B C13B C14B C9B 0.5(6) . . . . ?
C14A C9A C10A C11A 0.9(6) . . . . ?
C14B C9B C10B C11B -1.8(6) . . . . ?
C15A N1A C1A O1A 8.7(7) . . . . ?
C15A N1A C1A N2A -171.1(4) . . . . ?
C15A C16A C17A C18A 4.2(6) . . . . ?
C15B N1B C1B O1B 7.4(6) . . . . ?
C15B N1B C1B N2B -173.6(3) . . . . ?
C15B C16B C17B C18B -1.9(6) . . . . ?
C16A N3A C2A O2A -8.0(6) . . . . ?
C16A N3A C2A N4A 171.6(4) . . . . ?
C16A C15A C20A C19A 0.0(6) . . . . ?
C16A C17A C18A O11A 174.8(4) . . . . ?
C16A C17A C18A C19A -1.9(6) . . . . ?
C16B N3B C2B O2B 10.8(6) . . . . ?
C16B N3B C2B N4B -166.7(3) . . . . ?
C16B C15B C20B C19B 0.8(5) . . . . ?
C16B C17B C18B Rb1 99.0(4) . . . . ?
C16B C17B C18B O11B -177.1(3) . . . . ?
C16B C17B C18B C19B 0.2(6) . . . . ?
C17A C18A C19A O7A -177.9(4) . . . . ?
C17A C18A C19A C20A -1.3(6) . . . . ?
C17B C18B C19B Rb1 130.6(3) . . . . ?
C17B C18B C19B O7B -178.8(3) . . . . ?
C17B C18B C19B C20B 1.9(5) . . . . ?
C18A O11A C28A C27A -156.0(4) . . . . ?
C18A C19A C20A C15A 2.2(6) . . . . ?
C18B O11B C28B Rb1 -95.1(3) . . . . ?
C18B O11B C28B C27B -175.5(4) . . . . ?
C18B C19B C20B C15B -2.4(5) . . . . ?
C19A O7A C21A C22A 93.1(4) . . . . ?
C19B O7B C21B Rb1 104.1(3) . . . . ?
C19B O7B C21B C22B -179.6(19) . . . . ?
C19B O7B C21B C22C 173(2) . . . . ?
C20A C15A C16A N3A 175.9(3) . . . . ?
C20A C15A C16A C17A -3.2(6) . . . . ?
C20B C15B C16B N3B 178.0(3) . . . . ?
C20B C15B C16B C17B 1.4(5) . . . . ?
C21A O7A C19A C18A -124.5(4) . . . . ?
C21A O7A C19A C20A 58.8(5) . . . . ?
C21B O7B C19B Rb1 -105.2(3) . . . . ?
C21B O7B C19B C18B -167.1(3) . . . . ?
C21B O7B C19B C20B 12.1(5) . . . . ?
C22A O8A C23A C24A 176.3(4) . . . . ?
C23A O8A C22A C21A 177.2(3) . . . . ?
C24A O9A C25A C26A 172.3(3) . . . . ?
C25A O9A C24A Rb1 -138.8(4) . . . . ?
C25A O9A C24A C23A -80.3(4) . . . . ?
C26A O10A C27A C28A 175.9(3) . . . . ?
C27A O10A C26A Rb1 -134.0(4) . . . . ?
C27A O10A C26A C25A -76.9(4) . . . . ?
C27B O10B C26B Rb1 -161.5(19) . . . . ?
C27B O10B C26B C25B 132.6(14) . . . . ?
C27B O10C C26C C25C 158.9(12) . . . . ?
C28A O11A C18A C17A 0.2(6) . . . . ?
C28A O11A C18A C19A 177.0(4) . . . . ?
C28B O11B C18B Rb1 93.2(3) . . . . ?
C28B O11B C18B C17B -30.7(6) . . . . ?
C28B O11B C18B C19B 151.9(4) . . . . ?
C28B C27B O10B Rb1 11.9(11) . . . . ?
C28B C27B O10B C26B 172.0(13) . . . . ?
C28B C27B O10C Rb1 -19.0(7) . . . . ?
C28B C27B O10C C26C -160.9(10) . . . . ?
O8B C23B C24B Rb1 14.1(8) . . . . ?
O8B C23B C24B O9B 57.2(12) . . . . ?
O9B C25B C26B Rb1 17.5(8) . . . . ?
O9B C25B C26B O10B 58.1(15) . . . . ?
O10B C27B C28B Rb1 -8.2(8) . . . . ?
O10B C27B C28B O11B 55.6(9) . . . . ?
O10B C27B O10C Rb1 69(3) . . . . ?
O10B C27B O10C C26C -73(3) . . . . ?
C22B C21B C22C O8C -117(27) . . . . ?
C22B O8B C23B C24B -178(2) . . . . ?
C23B O8B C22B C21B 166.7(18) . . . . ?
C24B O9B C25B C26B 147.8(12) . . . . ?
C25B O9B C24B Rb1 -176.4(15) . . . . ?
C25B O9B C24B C23B 105.8(11) . . . . ?
O8C C23C C24C Rb1 -32.8(7) . . . . ?
O8C C23C C24C O9C -67.6(14) . . . . ?
O9C C25C C26C O10C -44(2) . . . . ?
O10C C27B C28B Rb1 14.1(5) . . . . ?
O10C C27B C28B O11B 77.9(6) . . . . ?
O10C C27B O10B Rb1 -88(3) . . . . ?
O10C C27B O10B C26B 72(3) . . . . ?
C22C C21B C22B O8B 74(24) . . . . ?
C22C O8C C23C Rb1 -143(3) . . . . ?
C22C O8C C23C C24C -96(3) . . . . ?
C23C O8C C22C C21B 166.5(19) . . . . ?
C24C O9C C25C Rb1 -124.9(14) . . . . ?
C24C O9C C25C C26C -85(2) . . . . ?
C25C O9C C24C Rb1 125.4(14) . . . . ?
C25C O9C C24C C23C 169.7(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 159.9 35.4 ?
2 0.000 0.500 0.000 149.5 40.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 8 0 0.1014 -0.9978 7.9993 -0.0049 0.0292 0.9086 -0.4163
5 -5 -6 0.1254 4.5005 -4.9993 -6.4954 0.0587 -0.9265 -0.3180
1 -1 -16 0.0768 0.5030 -1.0017 -16.4934 -0.7369 -0.4098 -0.5582
5 -3 6 0.1222 5.4987 -2.9977 6.4984 0.7954 -0.5663 -0.0814
-1 5 -12 0.0662 -0.9963 4.9981 -11.9986 -0.5786 0.3945 -0.6453
6 4 0 0.1249 6.0021 4.0013 -0.0038 0.6526 0.0324 -0.7972
-6 -3 -1 0.0742 -6.0016 -3.0015 -0.9964 -0.6833 0.0566 0.6990
0 -2 15 0.0789 0.4965 -1.9980 15.4955 0.7406 0.0120 0.6228
0 2 -15 0.0638 -0.4965 1.9980 -15.4955 -0.7406 -0.0120 -0.6228
5 -1 -11 0.1249 5.0026 -0.9999 -10.9964 -0.0386 -0.6113 -0.7740
-5 0 11 0.1009 -5.0029 -0.0000 10.9970 0.0227 0.5058 0.8373
1 -8 0 0.1014 0.9978 -7.9993 0.0049 -0.0292 -0.9086 0.4163
-5 -6 0 0.0873 -4.5024 -6.0009 -0.4950 -0.5605 -0.3489 0.7706
-7 1 0 0.0568 -6.5006 0.9982 -0.4991 -0.6454 0.5191 0.5083

_olex2_date_sample_data_collection 15.7.2013
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_R1_RbI
_database_code_depnum_ccdc_archive 'CCDC 1425269'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H60 N12 O22 Rb, 0.5(C3 H7 N O), I'
_chemical_formula_sum            'C57.50 H63.50 I N12.50 O22.50 Rb'
_chemical_formula_weight         1502.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N6 O11 Rb1 I1'
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'
I I -0.3257 6.8362 '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'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4923(4)
_cell_length_b                   25.4062(6)
_cell_length_c                   16.2455(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.788(2)
_cell_angle_gamma                90
_cell_volume                     6349.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10684
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.1540
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58482
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.0895
_exptl_crystal_size_min          0.0405
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15987
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00  -23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013  -37.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013  -37.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   99.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -45.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega   76.00  153.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818   61.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  121.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818 -125.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   76.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   88.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -30.0000 -150.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0814436000
_diffrn_orient_matrix_UB_12      -0.0141107000
_diffrn_orient_matrix_UB_13      -0.0413279000
_diffrn_orient_matrix_UB_21      0.0581085000
_diffrn_orient_matrix_UB_22      0.0149288000
_diffrn_orient_matrix_UB_23      0.0801872000
_diffrn_orient_matrix_UB_31      -0.0049809000
_diffrn_orient_matrix_UB_32      -0.0570901000
_diffrn_orient_matrix_UB_33      0.0311105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13164
_reflns_number_total             15987
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15987
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+4.4056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-N7
 1.45 with sigma of 0.02
 N7-C29
 1.33 with sigma of 0.02
 C29-O12
 1.23 with sigma of 0.02
 N7-C30
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(O12)
Uanis(C30) = Uanis(C31)
4. Others
 Fixed Sof: O12(0.5) C29(0.5) H29(0.5) C30(0.5) H7C(0.5) H30(0.5) H7D(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C25A(H25A,H25B),
 C25B(H25C,H25D), C26A(H26A,H26B), C26B(H26C,H26D), C27A(H27A,H27B), C27B(H27C,
 H27D), C28A(H28A,H28B), C28B(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C3A(H3AA), C3B(H3BA), C4A(H4AA), C4B(H4BA), C6A(H6A), C6B(H6B),
 C7A(H7A), C7B(H7B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B), C29(H29)
5.c Idealised Me refined as rotating group:
 C30(H7C,H30,H7D), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.49772(3) 0.81402(2) 0.54587(3) 0.02644(13) Uani 1 1 d . . . . .
O1A O 0.9296(2) 0.93365(15) 0.5575(3) 0.0301(8) Uani 1 1 d . . . . .
O1B O 0.9050(2) 0.68171(14) 0.7631(2) 0.0232(7) Uani 1 1 d . . . . .
O2A O 0.9925(2) 0.75037(16) 0.5226(2) 0.0284(8) Uani 1 1 d . . . . .
O2B O 0.8544(2) 0.93067(15) 0.8640(3) 0.0304(9) Uani 1 1 d . . . . .
O3A O 1.2500(3) 1.11844(18) 0.6713(3) 0.0462(11) Uani 1 1 d . . . . .
O3B O 1.1943(4) 0.4775(2) 0.8193(3) 0.0575(14) Uani 1 1 d . . . . .
O4A O 1.3244(4) 1.0746(3) 0.7691(4) 0.0743(19) Uani 1 1 d . . . . .
O4B O 1.2601(3) 0.50129(17) 0.9383(3) 0.0442(11) Uani 1 1 d . . . . .
O5A O 1.3513(4) 0.5968(3) 0.4930(5) 0.083(2) Uani 1 1 d . . . . .
O5B O 1.2500(3) 1.0999(2) 0.9735(4) 0.0566(14) Uani 1 1 d . . . . .
O6A O 1.3790(4) 0.5754(3) 0.6231(5) 0.097(3) Uani 1 1 d . . . . .
O6B O 1.1263(3) 1.14069(17) 0.9674(3) 0.0493(12) Uani 1 1 d . . . . .
O7A O 0.6338(2) 0.85959(14) 0.4552(2) 0.0250(8) Uani 1 1 d . . . . .
O7B O 0.5968(2) 0.75356(15) 0.6859(2) 0.0257(8) Uani 1 1 d . . . . .
O8A O 0.4712(2) 0.90152(16) 0.4266(2) 0.0303(8) Uani 1 1 d . . . . .
O8B O 0.4215(2) 0.75130(18) 0.6822(3) 0.0328(9) Uani 1 1 d . . . . .
O9A O 0.3834(2) 0.81025(18) 0.3727(3) 0.0360(9) Uani 1 1 d . . . . .
O9B O 0.3367(2) 0.84014(18) 0.6114(3) 0.0356(9) Uani 1 1 d . . . . .
O10A O 0.4615(2) 0.71817(18) 0.4402(3) 0.0335(9) Uani 1 1 d . . . . .
O10B O 0.4690(2) 0.91930(17) 0.6225(3) 0.0344(9) Uani 1 1 d . . . . .
O11A O 0.6266(2) 0.75880(14) 0.4565(2) 0.0259(8) Uani 1 1 d . . . . .
O11B O 0.6075(2) 0.85750(15) 0.6903(3) 0.0312(9) Uani 1 1 d . . . . .
N1A N 0.9198(3) 0.85528(18) 0.6246(3) 0.0261(9) Uani 1 1 d . . . . .
H1A H 0.9431 0.8379 0.6669 0.031 Uiso 1 1 calc R . . . .
N1B N 0.8730(3) 0.74002(17) 0.8629(3) 0.0224(9) Uani 1 1 d . . . . .
H1B H 0.8867 0.7496 0.9135 0.027 Uiso 1 1 calc R . . . .
N2A N 1.0381(3) 0.90694(18) 0.6588(3) 0.0287(10) Uani 1 1 d . . . . .
H2A H 1.0548 0.8802 0.6891 0.034 Uiso 1 1 calc R . . . .
N2B N 0.9690(3) 0.67342(17) 0.8967(3) 0.0233(9) Uani 1 1 d . . . . .
H2B H 0.9682 0.6856 0.9460 0.028 Uiso 1 1 calc R . . . .
N3A N 0.9065(3) 0.74763(17) 0.6269(3) 0.0206(8) Uani 1 1 d . . . . .
H3A H 0.9023 0.7386 0.6773 0.025 Uiso 1 1 calc R . . . .
N3B N 0.8986(3) 0.84636(18) 0.8407(3) 0.0268(9) Uani 1 1 d . . . . .
H3B H 0.9428 0.8257 0.8486 0.032 Uiso 1 1 calc R . . . .
N4A N 1.0316(3) 0.69880(17) 0.6370(3) 0.0242(9) Uani 1 1 d . . . . .
H4A H 1.0169 0.6905 0.6848 0.029 Uiso 1 1 calc R . . . .
N4B N 0.9991(3) 0.90923(18) 0.8829(3) 0.0284(10) Uani 1 1 d . . . . .
H4B H 1.0341 0.8829 0.8839 0.034 Uiso 1 1 calc R . . . .
N5A N 1.2638(4) 1.0788(2) 0.7137(4) 0.0432(13) Uani 1 1 d . . . . .
N5B N 1.2023(3) 0.5064(2) 0.8802(4) 0.0364(12) Uani 1 1 d . . . . .
N6A N 1.3342(4) 0.5970(3) 0.5650(5) 0.0600(19) Uani 1 1 d . . . . .
N6B N 1.1702(4) 1.1004(2) 0.9625(4) 0.0406(12) Uani 1 1 d . . . . .
C1A C 0.9590(3) 0.9011(2) 0.6087(3) 0.0244(11) Uani 1 1 d . . . . .
C1B C 0.9144(3) 0.69721(19) 0.8351(3) 0.0200(10) Uani 1 1 d . . . . .
C2A C 1.0931(3) 0.9499(2) 0.6663(3) 0.0263(11) Uani 1 1 d . . . . .
C2B C 1.0255(3) 0.6320(2) 0.8884(3) 0.0213(10) Uani 1 1 d . . . . .
C3A C 1.0910(3) 0.9914(2) 0.6098(4) 0.0290(11) Uani 1 1 d . . . . .
H3AA H 1.0517 0.9908 0.5619 0.035 Uiso 1 1 calc R . . . .
C3B C 1.0157(3) 0.5965(2) 0.8226(3) 0.0267(11) Uani 1 1 d . . . . .
H3BA H 0.9700 0.6005 0.7806 0.032 Uiso 1 1 calc R . . . .
C4A C 1.1475(3) 1.0334(2) 0.6252(4) 0.0312(12) Uani 1 1 d . . . . .
H4AA H 1.1453 1.0615 0.5882 0.037 Uiso 1 1 calc R . . . .
C4B C 1.0741(3) 0.5550(2) 0.8194(4) 0.0271(11) Uani 1 1 d . . . . .
H4BA H 1.0685 0.5316 0.7750 0.033 Uiso 1 1 calc R . . . .
C5A C 1.2070(4) 1.0335(2) 0.6953(4) 0.0318(12) Uani 1 1 d . . . . .
C5B C 1.1406(3) 0.5494(2) 0.8838(4) 0.0272(11) Uani 1 1 d . . . . .
C6A C 1.2137(4) 0.9916(3) 0.7504(4) 0.0349(13) Uani 1 1 d . . . . .
H6A H 1.2561 0.9914 0.7960 0.042 Uiso 1 1 calc R . . . .
C6B C 1.1501(3) 0.5834(2) 0.9507(4) 0.0317(12) Uani 1 1 d . . . . .
H6B H 1.1947 0.5785 0.9937 0.038 Uiso 1 1 calc R . . . .
C7A C 1.1564(4) 0.9501(2) 0.7364(4) 0.0318(12) Uani 1 1 d . . . . .
H7A H 1.1595 0.9220 0.7734 0.038 Uiso 1 1 calc R . . . .
C7B C 1.0930(3) 0.6244(2) 0.9528(3) 0.0271(11) Uani 1 1 d . . . . .
H7B H 1.0991 0.6475 0.9975 0.033 Uiso 1 1 calc R . . . .
C8A C 0.9772(3) 0.73314(19) 0.5901(3) 0.0200(10) Uani 1 1 d . . . . .
C8B C 0.9120(3) 0.8981(2) 0.8621(3) 0.0258(11) Uani 1 1 d . . . . .
C9A C 1.1071(3) 0.6762(2) 0.6158(3) 0.0246(10) Uani 1 1 d . . . . .
C9B C 1.0373(3) 0.9583(2) 0.9027(3) 0.0241(10) Uani 1 1 d . . . . .
C10A C 1.1384(3) 0.6836(2) 0.5395(4) 0.0283(11) Uani 1 1 d . . . . .
H10A H 1.1097 0.7058 0.4999 0.034 Uiso 1 1 calc R . . . .
C10B C 0.9922(3) 1.0060(2) 0.8932(4) 0.0299(12) Uani 1 1 d . . . . .
H10B H 0.9333 1.0065 0.8738 0.036 Uiso 1 1 calc R . . . .
C11A C 1.2129(4) 0.6571(2) 0.5240(4) 0.0336(13) Uani 1 1 d . . . . .
H11A H 1.2342 0.6614 0.4732 0.040 Uiso 1 1 calc R . . . .
C11B C 1.0363(4) 1.0524(2) 0.9127(4) 0.0315(12) Uani 1 1 d . . . . .
H11B H 1.0072 1.0844 0.9070 0.038 Uiso 1 1 calc R . . . .
C12A C 1.2556(4) 0.6246(3) 0.5832(5) 0.0423(16) Uani 1 1 d . . . . .
C12B C 1.1240(4) 1.0510(2) 0.9410(4) 0.0314(12) Uani 1 1 d . . . . .
C13A C 1.2267(4) 0.6170(3) 0.6590(4) 0.0404(15) Uani 1 1 d . . . . .
H13A H 1.2561 0.5946 0.6980 0.049 Uiso 1 1 calc R . . . .
C13B C 1.1699(4) 1.0044(2) 0.9521(4) 0.0337(13) Uani 1 1 d . . . . .
H13B H 1.2288 1.0043 0.9718 0.040 Uiso 1 1 calc R . . . .
C14A C 1.1530(4) 0.6436(2) 0.6761(4) 0.0321(12) Uani 1 1 d . . . . .
H14A H 1.1335 0.6399 0.7278 0.039 Uiso 1 1 calc R . . . .
C14B C 1.1256(4) 0.9584(2) 0.9330(4) 0.0318(12) Uani 1 1 d . . . . .
H14B H 1.1550 0.9265 0.9404 0.038 Uiso 1 1 calc R . . . .
C15A C 0.8449(3) 0.8323(2) 0.5797(3) 0.0235(10) Uani 1 1 d . . . . .
C15B C 0.8088(3) 0.7697(2) 0.8132(3) 0.0213(10) Uani 1 1 d . . . . .
C16A C 0.8391(3) 0.7779(2) 0.5815(3) 0.0210(10) Uani 1 1 d . . . . .
C16B C 0.8191(3) 0.8239(2) 0.8071(3) 0.0221(10) Uani 1 1 d . . . . .
C17A C 0.7667(3) 0.7517(2) 0.5414(3) 0.0221(10) Uani 1 1 d . . . . .
H17A H 0.7635 0.7152 0.5433 0.027 Uiso 1 1 calc R . . . .
C17B C 0.7524(3) 0.8540(2) 0.7652(3) 0.0240(10) Uani 1 1 d . . . . .
H17B H 0.7586 0.8903 0.7617 0.029 Uiso 1 1 calc R . . . .
C18A C 0.7001(3) 0.7803(2) 0.4989(3) 0.0211(10) Uani 1 1 d . . . . .
C18B C 0.6773(3) 0.8301(2) 0.7288(3) 0.0251(11) Uani 1 1 d . . . . .
C19A C 0.7049(3) 0.8354(2) 0.4981(3) 0.0219(10) Uani 1 1 d . . . . .
C19B C 0.6703(3) 0.7752(2) 0.7300(3) 0.0230(10) Uani 1 1 d . . . . .
C20A C 0.7766(3) 0.8619(2) 0.5383(3) 0.0236(11) Uani 1 1 d . . . . .
H20A H 0.7791 0.8984 0.5378 0.028 Uiso 1 1 calc R . . . .
C20B C 0.7349(3) 0.7453(2) 0.7732(3) 0.0221(10) Uani 1 1 d . . . . .
H20B H 0.7291 0.7090 0.7755 0.027 Uiso 1 1 calc R . . . .
C21A C 0.6228(3) 0.9151(2) 0.4642(4) 0.0267(11) Uani 1 1 d . . . . .
H21A H 0.6737 0.9339 0.4505 0.032 Uiso 1 1 calc R . . . .
H21B H 0.6137 0.9236 0.5208 0.032 Uiso 1 1 calc R . . . .
C21B C 0.5570(4) 0.7098(2) 0.7234(4) 0.0304(12) Uani 1 1 d . . . . .
H21C H 0.5528 0.7169 0.7815 0.037 Uiso 1 1 calc R . . . .
H21D H 0.5910 0.6781 0.7193 0.037 Uiso 1 1 calc R . . . .
C22A C 0.5439(4) 0.9298(2) 0.4051(4) 0.0331(12) Uani 1 1 d . . . . .
H22A H 0.5332 0.9673 0.4082 0.040 Uiso 1 1 calc R . . . .
H22B H 0.5538 0.9214 0.3487 0.040 Uiso 1 1 calc R . . . .
C22B C 0.4674(4) 0.7035(2) 0.6763(4) 0.0336(13) Uani 1 1 d . . . . .
H22C H 0.4721 0.6954 0.6187 0.040 Uiso 1 1 calc R . . . .
H22D H 0.4369 0.6749 0.6998 0.040 Uiso 1 1 calc R . . . .
C23A C 0.3988(4) 0.9023(3) 0.3642(4) 0.0369(14) Uani 1 1 d . . . . .
H23A H 0.4183 0.8977 0.3100 0.044 Uiso 1 1 calc R . . . .
H23B H 0.3689 0.9358 0.3648 0.044 Uiso 1 1 calc R . . . .
C23B C 0.3346(4) 0.7480(3) 0.6429(4) 0.0396(15) Uani 1 1 d . . . . .
H23C H 0.3033 0.7208 0.6689 0.048 Uiso 1 1 calc R . . . .
H23D H 0.3347 0.7391 0.5849 0.048 Uiso 1 1 calc R . . . .
C24A C 0.3386(4) 0.8584(3) 0.3809(4) 0.0402(15) Uani 1 1 d . . . . .
H24A H 0.3220 0.8616 0.4364 0.048 Uiso 1 1 calc R . . . .
H24B H 0.2864 0.8596 0.3416 0.048 Uiso 1 1 calc R . . . .
C24B C 0.2912(4) 0.8002(3) 0.6509(4) 0.0454(17) Uani 1 1 d . . . . .
H24C H 0.2315 0.7984 0.6253 0.054 Uiso 1 1 calc R . . . .
H24D H 0.2908 0.8088 0.7090 0.054 Uiso 1 1 calc R . . . .
C25A C 0.3324(4) 0.7660(3) 0.3898(4) 0.0401(15) Uani 1 1 d . . . . .
H25A H 0.2795 0.7648 0.3514 0.048 Uiso 1 1 calc R . . . .
H25B H 0.3166 0.7682 0.4457 0.048 Uiso 1 1 calc R . . . .
C25B C 0.3207(4) 0.8905(3) 0.6428(4) 0.0406(15) Uani 1 1 d . . . . .
H25C H 0.3326 0.8902 0.7027 0.049 Uiso 1 1 calc R . . . .
H25D H 0.2601 0.8997 0.6280 0.049 Uiso 1 1 calc R . . . .
C26A C 0.3864(4) 0.7173(3) 0.3803(4) 0.0358(14) Uani 1 1 d . . . . .
H26A H 0.3522 0.6861 0.3881 0.043 Uiso 1 1 calc R . . . .
H26B H 0.4040 0.7162 0.3250 0.043 Uiso 1 1 calc R . . . .
C26B C 0.3782(4) 0.9306(3) 0.6071(4) 0.0379(14) Uani 1 1 d . . . . .
H26C H 0.3618 0.9326 0.5477 0.045 Uiso 1 1 calc R . . . .
H26D H 0.3676 0.9648 0.6303 0.045 Uiso 1 1 calc R . . . .
C27A C 0.5312(4) 0.6890(2) 0.4127(4) 0.0342(13) Uani 1 1 d . . . . .
H27A H 0.5363 0.6972 0.3551 0.041 Uiso 1 1 calc R . . . .
H27B H 0.5201 0.6515 0.4168 0.041 Uiso 1 1 calc R . . . .
C27B C 0.5032(4) 0.9238(3) 0.7069(4) 0.0359(13) Uani 1 1 d . . . . .
H27C H 0.4735 0.8995 0.7401 0.043 Uiso 1 1 calc R . . . .
H27D H 0.4944 0.9592 0.7265 0.043 Uiso 1 1 calc R . . . .
C28A C 0.6150(4) 0.7032(2) 0.4662(4) 0.0312(12) Uani 1 1 d . . . . .
H28A H 0.6109 0.6946 0.5238 0.037 Uiso 1 1 calc R . . . .
H28B H 0.6636 0.6840 0.4482 0.037 Uiso 1 1 calc R . . . .
C28B C 0.5992(4) 0.9112(2) 0.7152(4) 0.0323(13) Uani 1 1 d . . . . .
H28C H 0.6287 0.9343 0.6802 0.039 Uiso 1 1 calc R . . . .
H28D H 0.6248 0.9158 0.7722 0.039 Uiso 1 1 calc R . . . .
O12 O 0.5366(15) 0.9498(7) 0.8919(13) 0.126(6) Uani 0.5 1 d D . . . .
N7 N 0.5000 1.0000 1.0000 0.063(3) Uani 1 2 d DS T P . .
C29 C 0.549(2) 0.9633(10) 0.9674(17) 0.126(6) Uani 0.5 1 d D . . A -1
H29 H 0.5930 0.9471 1.0018 0.151 Uiso 0.5 1 calc R . . A -1
C30 C 0.5210(18) 1.0130(11) 1.0873(12) 0.108(6) Uani 0.5 1 d D . . A -1
H7C H 0.4902 0.9813 1.0705 0.162 Uiso 0.5 1 calc GR . . A -1
H30 H 0.5629 1.0059 1.1343 0.162 Uiso 0.5 1 calc GR . . A -1
H7D H 0.5503 1.0259 1.0424 0.162 Uiso 0.5 1 calc GR . . A -1
C31 C 0.4335(14) 1.0300(10) 0.9502(18) 0.108(6) Uani 0.5 1 d D . . A -1
H31A H 0.4585 1.0616 0.9309 0.162 Uiso 0.5 1 calc GR . . A -1
H31B H 0.3881 1.0389 0.9831 0.162 Uiso 0.5 1 calc GR . . A -1
H31C H 0.4098 1.0092 0.9035 0.162 Uiso 0.5 1 calc GR . . A -1
I1 I 1.10469(2) 0.79626(2) 0.79649(2) 0.02624(11) 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
Rb1 O7A 2.948(4) . ?
Rb1 O7B 3.011(4) . ?
Rb1 O8A 2.946(4) . ?
Rb1 O8B 3.076(4) . ?
Rb1 O9A 3.144(4) . ?
Rb1 O9B 2.902(4) . ?
Rb1 O10A 2.994(4) . ?
Rb1 O10B 3.005(4) . ?
Rb1 O11A 2.957(4) . ?
Rb1 O11B 2.944(4) . ?
Rb1 C18A 3.422(5) . ?
Rb1 C19A 3.434(5) . ?
O1A C1A 1.222(7) . ?
O1B C1B 1.226(7) . ?
O2A C8A 1.229(7) . ?
O2B C8B 1.220(6) . ?
O3A N5A 1.225(8) . ?
O3B N5B 1.227(8) . ?
O4A N5A 1.226(8) . ?
O4B N5B 1.230(7) . ?
O5A N6A 1.229(10) . ?
O5B N6B 1.227(8) . ?
O6A N6A 1.233(10) . ?
O6B N6B 1.236(8) . ?
O7A C19A 1.376(6) . ?
O7A C21A 1.430(6) . ?
O7B C19B 1.386(6) . ?
O7B C21B 1.440(7) . ?
O8A C22A 1.414(7) . ?
O8A C23A 1.420(6) . ?
O8B C22B 1.417(8) . ?
O8B C23B 1.422(7) . ?
O9A C24A 1.420(8) . ?
O9A C25A 1.420(8) . ?
O9B C24B 1.430(8) . ?
O9B C25B 1.409(8) . ?
O10A C26A 1.425(7) . ?
O10A C27A 1.426(8) . ?
O10B C26B 1.429(6) . ?
O10B C27B 1.415(7) . ?
O11A C18A 1.373(6) . ?
O11A C28A 1.435(6) . ?
O11B C18B 1.374(6) . ?
O11B C28B 1.433(7) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.352(7) . ?
N1A C15A 1.420(7) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.366(7) . ?
N1B C15B 1.421(6) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.397(7) . ?
N2A C2A 1.380(7) . ?
N2B H2B 0.8600 . ?
N2B C1B 1.372(6) . ?
N2B C2B 1.386(7) . ?
N3A H3A 0.8600 . ?
N3A C8A 1.359(7) . ?
N3A C16A 1.429(6) . ?
N3B H3B 0.8600 . ?
N3B C8B 1.370(7) . ?
N3B C16B 1.408(6) . ?
N4A H4A 0.8600 . ?
N4A C8A 1.379(6) . ?
N4A C9A 1.384(7) . ?
N4B H4B 0.8600 . ?
N4B C8B 1.381(7) . ?
N4B C9B 1.400(7) . ?
N5A C5A 1.458(7) . ?
N5B C5B 1.456(7) . ?
N6A C12A 1.466(8) . ?
N6B C12B 1.467(8) . ?
C2A C3A 1.396(8) . ?
C2A C7A 1.412(8) . ?
C2B C3B 1.393(8) . ?
C2B C7B 1.402(7) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.385(8) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.393(8) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.378(9) . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.386(8) . ?
C5A C6A 1.388(9) . ?
C5B C6B 1.383(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.379(8) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.370(8) . ?
C7A H7A 0.9300 . ?
C7B H7B 0.9300 . ?
C9A C10A 1.396(8) . ?
C9A C14A 1.408(8) . ?
C9B C10B 1.400(8) . ?
C9B C14B 1.398(7) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.384(8) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.380(8) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.377(9) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.382(8) . ?
C12A C13A 1.372(11) . ?
C12B C13B 1.381(9) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.383(8) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.373(8) . ?
C14A H14A 0.9300 . ?
C14B H14B 0.9300 . ?
C15A C16A 1.387(8) . ?
C15A C20A 1.403(7) . ?
C15B C16B 1.392(8) . ?
C15B C20B 1.392(7) . ?
C16A C17A 1.396(7) . ?
C16B C17B 1.397(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.378(7) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.381(7) . ?
C18A C19A 1.402(8) . ?
C18B C19B 1.399(8) . ?
C19A C20A 1.393(7) . ?
C19B C20B 1.379(7) . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.509(7) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.511(7) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C24A 1.500(10) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.498(10) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.511(10) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.513(10) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.518(7) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.511(7) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
O12 C29 1.26(2) . ?
N7 C29 1.346(18) . ?
N7 C30 1.45(2) . ?
N7 C31 1.449(19) . ?
C29 H29 0.9300 . ?
C30 O12 1.37(3) 3_677 ?
C30 H7C 0.9600 . ?
C30 H30 0.9600 . ?
C30 H7D 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
O7A Rb1 O7B 104.32(10) . . ?
O7A Rb1 O8B 157.17(10) . . ?
O7A Rb1 O9A 85.72(10) . . ?
O7A Rb1 O10A 97.45(11) . . ?
O7A Rb1 O10B 90.40(11) . . ?
O7A Rb1 O11A 51.46(10) . . ?
O7A Rb1 C18A 42.16(11) . . ?
O7A Rb1 C19A 23.36(11) . . ?
O7B Rb1 O8B 52.87(10) . . ?
O7B Rb1 O9A 147.53(11) . . ?
O7B Rb1 C18A 69.03(11) . . ?
O7B Rb1 C19A 81.09(11) . . ?
O8A Rb1 O7A 55.06(10) . . ?
O8A Rb1 O7B 154.30(10) . . ?
O8A Rb1 O8B 146.01(11) . . ?
O8A Rb1 O9A 54.15(11) . . ?
O8A Rb1 O10A 103.57(12) . . ?
O8A Rb1 O10B 65.46(12) . . ?
O8A Rb1 O11A 94.88(11) . . ?
O8A Rb1 C18A 95.89(11) . . ?
O8A Rb1 C19A 78.07(11) . . ?
O8B Rb1 O9A 113.88(11) . . ?
O8B Rb1 C18A 118.09(12) . . ?
O8B Rb1 C19A 133.93(11) . . ?
O9A Rb1 C18A 103.13(12) . . ?
O9A Rb1 C19A 104.21(11) . . ?
O9B Rb1 O7A 142.18(11) . . ?
O9B Rb1 O7B 102.88(11) . . ?
O9B Rb1 O8A 90.54(11) . . ?
O9B Rb1 O8B 55.56(12) . . ?
O9B Rb1 O9A 85.25(11) . . ?
O9B Rb1 O10A 106.56(12) . . ?
O9B Rb1 O10B 57.93(12) . . ?
O9B Rb1 O11A 161.40(11) . . ?
O9B Rb1 O11B 93.58(12) . . ?
O9B Rb1 C18A 171.41(12) . . ?
O9B Rb1 C19A 156.02(13) . . ?
O10A Rb1 O7B 93.59(11) . . ?
O10A Rb1 O8B 85.96(11) . . ?
O10A Rb1 O9A 54.16(12) . . ?
O10A Rb1 O10B 159.14(11) . . ?
O10A Rb1 C18A 77.48(11) . . ?
O10A Rb1 C19A 96.66(12) . . ?
O10B Rb1 O7B 103.19(11) . . ?
O10B Rb1 O8B 94.28(12) . . ?
O10B Rb1 O9A 107.60(11) . . ?
O10B Rb1 C18A 119.96(12) . . ?
O10B Rb1 C19A 98.09(12) . . ?
O11A Rb1 O7B 79.37(10) . . ?
O11A Rb1 O8B 116.54(11) . . ?
O11A Rb1 O9A 83.57(11) . . ?
O11A Rb1 O10A 54.86(10) . . ?
O11A Rb1 O10B 140.08(11) . . ?
O11A Rb1 C18A 23.43(11) . . ?
O11A Rb1 C19A 42.34(11) . . ?
O11B Rb1 O7A 82.60(11) . . ?
O11B Rb1 O7B 52.75(10) . . ?
O11B Rb1 O8A 105.27(11) . . ?
O11B Rb1 O8B 81.68(11) . . ?
O11B Rb1 O9A 159.31(12) . . ?
O11B Rb1 O10A 144.43(11) . . ?
O11B Rb1 O10B 55.66(11) . . ?
O11B Rb1 O11A 102.09(10) . . ?
O11B Rb1 C18A 79.26(12) . . ?
O11B Rb1 C19A 69.74(12) . . ?
C18A Rb1 C19A 23.60(13) . . ?
C19A O7A Rb1 98.5(3) . . ?
C19A O7A C21A 119.1(4) . . ?
C21A O7A Rb1 103.6(3) . . ?
C19B O7B Rb1 120.2(3) . . ?
C19B O7B C21B 117.0(4) . . ?
C21B O7B Rb1 120.5(3) . . ?
C22A O8A Rb1 119.5(3) . . ?
C22A O8A C23A 113.6(5) . . ?
C23A O8A Rb1 121.1(4) . . ?
C22B O8B Rb1 99.0(3) . . ?
C22B O8B C23B 112.1(5) . . ?
C23B O8B Rb1 97.5(3) . . ?
C24A O9A Rb1 96.9(3) . . ?
C24A O9A C25A 112.0(5) . . ?
C25A O9A Rb1 96.7(3) . . ?
C24B O9B Rb1 119.5(4) . . ?
C25B O9B Rb1 122.4(3) . . ?
C25B O9B C24B 111.4(5) . . ?
C26A O10A Rb1 119.1(4) . . ?
C26A O10A C27A 111.4(5) . . ?
C27A O10A Rb1 120.4(3) . . ?
C26B O10B Rb1 107.3(3) . . ?
C27B O10B Rb1 114.6(3) . . ?
C27B O10B C26B 113.6(5) . . ?
C18A O11A Rb1 97.7(3) . . ?
C18A O11A C28A 116.3(4) . . ?
C28A O11A Rb1 108.3(3) . . ?
C18B O11B Rb1 121.5(3) . . ?
C18B O11B C28B 116.4(4) . . ?
C28B O11B Rb1 121.3(3) . . ?
C1A N1A H1A 116.1 . . ?
C1A N1A C15A 127.9(4) . . ?
C15A N1A H1A 116.1 . . ?
C1B N1B H1B 118.0 . . ?
C1B N1B C15B 124.0(4) . . ?
C15B N1B H1B 118.0 . . ?
C1A N2A H2A 115.7 . . ?
C2A N2A H2A 115.7 . . ?
C2A N2A C1A 128.7(5) . . ?
C1B N2B H2B 116.3 . . ?
C1B N2B C2B 127.3(4) . . ?
C2B N2B H2B 116.3 . . ?
C8A N3A H3A 120.1 . . ?
C8A N3A C16A 119.8(4) . . ?
C16A N3A H3A 120.1 . . ?
C8B N3B H3B 117.0 . . ?
C8B N3B C16B 126.0(4) . . ?
C16B N3B H3B 117.0 . . ?
C8A N4A H4A 116.4 . . ?
C8A N4A C9A 127.2(5) . . ?
C9A N4A H4A 116.4 . . ?
C8B N4B H4B 116.1 . . ?
C8B N4B C9B 127.8(5) . . ?
C9B N4B H4B 116.1 . . ?
O3A N5A O4A 123.4(6) . . ?
O3A N5A C5A 118.2(6) . . ?
O4A N5A C5A 118.3(6) . . ?
O3B N5B O4B 123.4(5) . . ?
O3B N5B C5B 118.5(5) . . ?
O4B N5B C5B 118.1(5) . . ?
O5A N6A O6A 124.2(6) . . ?
O5A N6A C12A 118.1(7) . . ?
O6A N6A C12A 117.7(7) . . ?
O5B N6B O6B 123.5(5) . . ?
O5B N6B C12B 118.7(6) . . ?
O6B N6B C12B 117.8(5) . . ?
O1A C1A N1A 124.9(5) . . ?
O1A C1A N2A 123.8(5) . . ?
N1A C1A N2A 111.3(5) . . ?
O1B C1B N1B 124.2(4) . . ?
O1B C1B N2B 123.2(5) . . ?
N1B C1B N2B 112.6(4) . . ?
N2A C2A C3A 124.9(5) . . ?
N2A C2A C7A 115.9(5) . . ?
C3A C2A C7A 119.2(5) . . ?
N2B C2B C3B 123.7(4) . . ?
N2B C2B C7B 117.1(5) . . ?
C3B C2B C7B 119.1(5) . . ?
C2A C3A H3AA 120.1 . . ?
C4A C3A C2A 119.9(5) . . ?
C4A C3A H3AA 120.1 . . ?
C2B C3B H3BA 119.8 . . ?
C4B C3B C2B 120.4(5) . . ?
C4B C3B H3BA 119.8 . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A C3A 119.9(6) . . ?
C5A C4A H4AA 120.1 . . ?
C3B C4B H4BA 120.7 . . ?
C5B C4B C3B 118.5(5) . . ?
C5B C4B H4BA 120.7 . . ?
C4A C5A N5A 120.0(6) . . ?
C4A C5A C6A 121.5(5) . . ?
C6A C5A N5A 118.4(6) . . ?
C4B C5B N5B 118.7(5) . . ?
C6B C5B N5B 119.3(5) . . ?
C6B C5B C4B 122.0(5) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.9(6) . . ?
C7A C6A H6A 120.6 . . ?
C5B C6B H6B 120.5 . . ?
C7B C6B C5B 119.0(5) . . ?
C7B C6B H6B 120.5 . . ?
C2A C7A H7A 119.7 . . ?
C6A C7A C2A 120.5(6) . . ?
C6A C7A H7A 119.7 . . ?
C2B C7B H7B 119.6 . . ?
C6B C7B C2B 120.9(5) . . ?
C6B C7B H7B 119.6 . . ?
O2A C8A N3A 123.1(4) . . ?
O2A C8A N4A 123.3(5) . . ?
N3A C8A N4A 113.6(4) . . ?
O2B C8B N3B 124.6(5) . . ?
O2B C8B N4B 123.5(5) . . ?
N3B C8B N4B 111.9(4) . . ?
N4A C9A C10A 123.9(5) . . ?
N4A C9A C14A 116.3(5) . . ?
C10A C9A C14A 119.8(5) . . ?
N4B C9B C10B 123.7(5) . . ?
C14B C9B N4B 116.9(5) . . ?
C14B C9B C10B 119.4(5) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A C9A 118.8(5) . . ?
C11A C10A H10A 120.6 . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B C9B 119.2(5) . . ?
C11B C10B H10B 120.4 . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.4(6) . . ?
C12A C11A H11A 119.8 . . ?
C10B C11B H11B 120.2 . . ?
C10B C11B C12B 119.7(5) . . ?
C12B C11B H11B 120.2 . . ?
C11A C12A N6A 119.2(7) . . ?
C13A C12A N6A 118.8(6) . . ?
C13A C12A C11A 122.1(6) . . ?
C11B C12B N6B 119.3(5) . . ?
C13B C12B N6B 118.2(5) . . ?
C13B C12B C11B 122.5(5) . . ?
C12A C13A H13A 120.8 . . ?
C12A C13A C14A 118.5(6) . . ?
C14A C13A H13A 120.8 . . ?
C12B C13B H13B 121.2 . . ?
C14B C13B C12B 117.6(5) . . ?
C14B C13B H13B 121.2 . . ?
C9A C14A H14A 119.7 . . ?
C13A C14A C9A 120.5(6) . . ?
C13A C14A H14A 119.7 . . ?
C9B C14B H14B 119.2 . . ?
C13B C14B C9B 121.7(5) . . ?
C13B C14B H14B 119.2 . . ?
C16A C15A N1A 116.8(4) . . ?
C16A C15A C20A 119.8(5) . . ?
C20A C15A N1A 123.4(5) . . ?
C16B C15B N1B 119.1(4) . . ?
C16B C15B C20B 120.0(5) . . ?
C20B C15B N1B 120.8(5) . . ?
C15A C16A N3A 120.1(4) . . ?
C15A C16A C17A 121.0(5) . . ?
C17A C16A N3A 118.9(5) . . ?
C15B C16B N3B 118.5(4) . . ?
C15B C16B C17B 119.5(5) . . ?
C17B C16B N3B 122.0(5) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.7(5) . . ?
C18A C17A H17A 120.1 . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B C16B 120.3(5) . . ?
C18B C17B H17B 119.8 . . ?
O11A C18A Rb1 58.9(2) . . ?
O11A C18A C17A 124.7(5) . . ?
O11A C18A C19A 115.7(4) . . ?
C17A C18A Rb1 132.2(3) . . ?
C17A C18A C19A 119.6(5) . . ?
C19A C18A Rb1 78.7(3) . . ?
O11B C18B C17B 123.4(5) . . ?
O11B C18B C19B 117.0(5) . . ?
C17B C18B C19B 119.6(5) . . ?
O7A C19A Rb1 58.1(2) . . ?
O7A C19A C18A 114.2(4) . . ?
O7A C19A C20A 124.6(5) . . ?
C18A C19A Rb1 77.7(3) . . ?
C20A C19A Rb1 133.2(3) . . ?
C20A C19A C18A 121.2(5) . . ?
O7B C19B C18B 116.7(4) . . ?
C20B C19B O7B 123.2(5) . . ?
C20B C19B C18B 120.2(5) . . ?
C15A C20A H20A 120.6 . . ?
C19A C20A C15A 118.8(5) . . ?
C19A C20A H20A 120.6 . . ?
C15B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0(5) . . ?
C19B C20B H20B 120.0 . . ?
Rb1 C21A H21A 158.8 . . ?
Rb1 C21A H21B 70.3 . . ?
O7A C21A Rb1 53.5(2) . . ?
O7A C21A H21A 110.5 . . ?
O7A C21A H21B 110.5 . . ?
O7A C21A C22A 106.1(4) . . ?
H21A C21A H21B 108.7 . . ?
C22A C21A Rb1 88.9(3) . . ?
C22A C21A H21A 110.5 . . ?
C22A C21A H21B 110.5 . . ?
O7B C21B H21C 110.5 . . ?
O7B C21B H21D 110.5 . . ?
O7B C21B C22B 106.4(4) . . ?
H21C C21B H21D 108.6 . . ?
C22B C21B H21C 110.5 . . ?
C22B C21B H21D 110.5 . . ?
O8A C22A C21A 109.0(5) . . ?
O8A C22A H22A 109.9 . . ?
O8A C22A H22B 109.9 . . ?
C21A C22A H22A 109.9 . . ?
C21A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
Rb1 C22B H22C 64.3 . . ?
Rb1 C22B H22D 157.5 . . ?
O8B C22B Rb1 58.0(3) . . ?
O8B C22B C21B 108.2(4) . . ?
O8B C22B H22C 110.1 . . ?
O8B C22B H22D 110.1 . . ?
C21B C22B Rb1 92.2(3) . . ?
C21B C22B H22C 110.1 . . ?
C21B C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
O8A C23A H23A 110.0 . . ?
O8A C23A H23B 110.0 . . ?
O8A C23A C24A 108.4(5) . . ?
H23A C23A H23B 108.4 . . ?
C24A C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
Rb1 C23B H23C 161.5 . . ?
Rb1 C23B H23D 66.2 . . ?
O8B C23B Rb1 59.1(3) . . ?
O8B C23B H23C 110.0 . . ?
O8B C23B H23D 110.0 . . ?
O8B C23B C24B 108.7(5) . . ?
H23C C23B H23D 108.3 . . ?
C24B C23B Rb1 88.3(4) . . ?
C24B C23B H23C 110.0 . . ?
C24B C23B H23D 110.0 . . ?
Rb1 C24A H24A 64.3 . . ?
Rb1 C24A H24B 160.8 . . ?
O9A C24A Rb1 60.1(3) . . ?
O9A C24A C23A 107.6(5) . . ?
O9A C24A H24A 110.2 . . ?
O9A C24A H24B 110.2 . . ?
C23A C24A Rb1 89.0(3) . . ?
C23A C24A H24A 110.2 . . ?
C23A C24A H24B 110.2 . . ?
H24A C24A H24B 108.5 . . ?
O9B C24B C23B 109.8(5) . . ?
O9B C24B H24C 109.7 . . ?
O9B C24B H24D 109.7 . . ?
C23B C24B H24C 109.7 . . ?
C23B C24B H24D 109.7 . . ?
H24C C24B H24D 108.2 . . ?
Rb1 C25A H25A 160.2 . . ?
Rb1 C25A H25B 63.7 . . ?
O9A C25A Rb1 60.2(3) . . ?
O9A C25A H25A 110.2 . . ?
O9A C25A H25B 110.2 . . ?
O9A C25A C26A 107.5(5) . . ?
H25A C25A H25B 108.5 . . ?
C26A C25A Rb1 89.6(3) . . ?
C26A C25A H25A 110.2 . . ?
C26A C25A H25B 110.2 . . ?
O9B C25B H25C 109.7 . . ?
O9B C25B H25D 109.7 . . ?
O9B C25B C26B 109.6(5) . . ?
H25C C25B H25D 108.2 . . ?
C26B C25B H25C 109.7 . . ?
C26B C25B H25D 109.7 . . ?
O10A C26A C25A 109.6(5) . . ?
O10A C26A H26A 109.8 . . ?
O10A C26A H26B 109.8 . . ?
C25A C26A H26A 109.8 . . ?
C25A C26A H26B 109.8 . . ?
H26A C26A H26B 108.2 . . ?
Rb1 C26B H26C 81.7 . . ?
Rb1 C26B H26D 159.7 . . ?
O10B C26B Rb1 51.0(3) . . ?
O10B C26B C25B 114.2(5) . . ?
O10B C26B H26C 108.7 . . ?
O10B C26B H26D 108.7 . . ?
C25B C26B Rb1 84.2(4) . . ?
C25B C26B H26C 108.7 . . ?
C25B C26B H26D 108.7 . . ?
H26C C26B H26D 107.6 . . ?
O10A C27A H27A 109.9 . . ?
O10A C27A H27B 109.9 . . ?
O10A C27A C28A 108.9(5) . . ?
H27A C27A H27B 108.3 . . ?
C28A C27A H27A 109.9 . . ?
C28A C27A H27B 109.9 . . ?
O10B C27B H27C 109.9 . . ?
O10B C27B H27D 109.9 . . ?
O10B C27B C28B 108.7(5) . . ?
H27C C27B H27D 108.3 . . ?
C28B C27B H27C 109.9 . . ?
C28B C27B H27D 109.9 . . ?
Rb1 C28A H28A 74.9 . . ?
Rb1 C28A H28B 157.8 . . ?
O11A C28A Rb1 49.9(3) . . ?
O11A C28A C27A 106.3(5) . . ?
O11A C28A H28A 110.5 . . ?
O11A C28A H28B 110.5 . . ?
C27A C28A Rb1 87.7(3) . . ?
C27A C28A H28A 110.5 . . ?
C27A C28A H28B 110.5 . . ?
H28A C28A H28B 108.7 . . ?
O11B C28B C27B 107.2(5) . . ?
O11B C28B H28C 110.3 . . ?
O11B C28B H28D 110.3 . . ?
C27B C28B H28C 110.3 . . ?
C27B C28B H28D 110.3 . . ?
H28C C28B H28D 108.5 . . ?
C29 N7 C30 118.1(16) . . ?
C29 N7 C31 122.5(17) . . ?
C31 N7 C30 119.1(16) . . ?
O12 C29 N7 123(2) . . ?
O12 C29 H29 118.5 . . ?
N7 C29 H29 118.5 . . ?
O12 C30 N7 109(2) 3_677 . ?
O12 C30 H7C 109.5 3_677 . ?
O12 C30 H30 109.5 3_677 . ?
O12 C30 H7D 109.5 3_677 . ?
N7 C30 H7C 59.0 . . ?
N7 C30 H30 141.7 . . ?
N7 C30 H7D 53.8 . . ?
H7C C30 H30 109.5 . . ?
H7C C30 H7D 109.5 . . ?
H30 C30 H7D 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Rb1 O7A C19A C18A 56.3(4) . . . . ?
Rb1 O7A C19A C20A -123.4(5) . . . . ?
Rb1 O7A C21A C22A -76.2(4) . . . . ?
Rb1 O7B C19B C18B 23.0(6) . . . . ?
Rb1 O7B C19B C20B -156.6(4) . . . . ?
Rb1 O7B C21B C22B 2.1(6) . . . . ?
Rb1 O8A C22A C21A -11.8(6) . . . . ?
Rb1 O8A C23A C24A 8.8(6) . . . . ?
Rb1 O8B C22B C21B 81.0(4) . . . . ?
Rb1 O8B C23B C24B -76.2(5) . . . . ?
Rb1 O9A C24A C23A 78.2(4) . . . . ?
Rb1 O9A C25A C26A -79.1(4) . . . . ?
Rb1 O9B C24B C23B -5.6(7) . . . . ?
Rb1 O9B C25B C26B 22.1(6) . . . . ?
Rb1 O10A C26A C25A -6.4(6) . . . . ?
Rb1 O10A C27A C28A 18.1(6) . . . . ?
Rb1 O10B C26B C25B 59.6(6) . . . . ?
Rb1 O10B C27B C28B 56.4(6) . . . . ?
Rb1 O11A C18A C17A 122.5(5) . . . . ?
Rb1 O11A C18A C19A -56.9(4) . . . . ?
Rb1 O11A C28A C27A 72.4(5) . . . . ?
Rb1 O11B C18B C17B 146.8(4) . . . . ?
Rb1 O11B C18B C19B -32.9(6) . . . . ?
Rb1 O11B C28B C27B 41.0(6) . . . . ?
Rb1 C18A C19A O7A -46.3(4) . . . . ?
Rb1 C18A C19A C20A 133.4(5) . . . . ?
Rb1 C19A C20A C15A 103.6(5) . . . . ?
Rb1 C21A C22A O8A 8.5(4) . . . . ?
Rb1 C23B C24B O9B 4.0(5) . . . . ?
Rb1 C25A C26A O10A 4.6(4) . . . . ?
O3A N5A C5A C4A 8.7(8) . . . . ?
O3A N5A C5A C6A -170.4(6) . . . . ?
O3B N5B C5B C4B 1.6(8) . . . . ?
O3B N5B C5B C6B -178.0(6) . . . . ?
O4A N5A C5A C4A -169.2(6) . . . . ?
O4A N5A C5A C6A 11.6(9) . . . . ?
O4B N5B C5B C4B -178.7(5) . . . . ?
O4B N5B C5B C6B 1.6(8) . . . . ?
O5A N6A C12A C11A -12.0(11) . . . . ?
O5A N6A C12A C13A 167.9(8) . . . . ?
O5B N6B C12B C11B -167.4(6) . . . . ?
O5B N6B C12B C13B 14.3(9) . . . . ?
O6A N6A C12A C11A 168.0(8) . . . . ?
O6A N6A C12A C13A -12.0(11) . . . . ?
O6B N6B C12B C11B 11.5(9) . . . . ?
O6B N6B C12B C13B -166.7(6) . . . . ?
O7A C19A C20A C15A -179.9(5) . . . . ?
O7A C21A C22A O8A 59.8(6) . . . . ?
O7B C19B C20B C15B 177.3(5) . . . . ?
O7B C21B C22B Rb1 -1.5(4) . . . . ?
O7B C21B C22B O8B -58.4(6) . . . . ?
O8A C23A C24A Rb1 -6.2(4) . . . . ?
O8A C23A C24A O9A -64.2(6) . . . . ?
O8B C23B C24B O9B 60.5(7) . . . . ?
O9A C25A C26A O10A 63.1(6) . . . . ?
O9B C25B C26B Rb1 -14.6(4) . . . . ?
O9B C25B C26B O10B -57.0(7) . . . . ?
O10A C27A C28A Rb1 -12.6(4) . . . . ?
O10A C27A C28A O11A -59.5(6) . . . . ?
O10B C27B C28B O11B -63.1(6) . . . . ?
O11A C18A C19A Rb1 47.1(4) . . . . ?
O11A C18A C19A O7A 0.7(6) . . . . ?
O11A C18A C19A C20A -179.5(5) . . . . ?
O11B C18B C19B O7B 5.5(7) . . . . ?
O11B C18B C19B C20B -174.9(5) . . . . ?
N1A C15A C16A N3A 0.0(7) . . . . ?
N1A C15A C16A C17A 178.1(5) . . . . ?
N1A C15A C20A C19A -178.2(5) . . . . ?
N1B C15B C16B N3B 8.8(7) . . . . ?
N1B C15B C16B C17B -173.8(5) . . . . ?
N1B C15B C20B C19B 175.4(5) . . . . ?
N2A C2A C3A C4A 177.7(5) . . . . ?
N2A C2A C7A C6A -179.0(5) . . . . ?
N2B C2B C3B C4B -178.6(5) . . . . ?
N2B C2B C7B C6B 178.0(5) . . . . ?
N3A C16A C17A C18A 178.4(5) . . . . ?
N3B C16B C17B C18B 176.2(5) . . . . ?
N4A C9A C10A C11A -177.3(5) . . . . ?
N4A C9A C14A C13A 176.6(5) . . . . ?
N4B C9B C10B C11B -178.6(5) . . . . ?
N4B C9B C14B C13B 178.1(6) . . . . ?
N5A C5A C6A C7A 175.9(5) . . . . ?
N5B C5B C6B C7B 178.5(5) . . . . ?
N6A C12A C13A C14A 179.4(6) . . . . ?
N6B C12B C13B C14B 179.0(6) . . . . ?
C1A N1A C15A C16A 151.3(5) . . . . ?
C1A N1A C15A C20A -31.8(8) . . . . ?
C1A N2A C2A C3A -17.1(9) . . . . ?
C1A N2A C2A C7A 164.1(5) . . . . ?
C1B N1B C15B C16B -126.4(5) . . . . ?
C1B N1B C15B C20B 55.6(7) . . . . ?
C1B N2B C2B C3B -22.5(8) . . . . ?
C1B N2B C2B C7B 161.0(5) . . . . ?
C2A N2A C1A O1A 6.1(9) . . . . ?
C2A N2A C1A N1A -173.8(5) . . . . ?
C2A C3A C4A C5A 1.5(8) . . . . ?
C2B N2B C1B O1B 4.8(8) . . . . ?
C2B N2B C1B N1B -174.5(5) . . . . ?
C2B C3B C4B C5B 1.3(8) . . . . ?
C3A C2A C7A C6A 2.1(9) . . . . ?
C3A C4A C5A N5A -177.2(5) . . . . ?
C3A C4A C5A C6A 2.0(9) . . . . ?
C3B C2B C7B C6B 1.4(8) . . . . ?
C3B C4B C5B N5B -179.3(5) . . . . ?
C3B C4B C5B C6B 0.4(8) . . . . ?
C4A C5A C6A C7A -3.3(9) . . . . ?
C4B C5B C6B C7B -1.1(8) . . . . ?
C5A C6A C7A C2A 1.2(9) . . . . ?
C5B C6B C7B C2B 0.2(8) . . . . ?
C7A C2A C3A C4A -3.4(8) . . . . ?
C7B C2B C3B C4B -2.2(8) . . . . ?
C8A N3A C16A C15A -86.6(6) . . . . ?
C8A N3A C16A C17A 95.4(6) . . . . ?
C8A N4A C9A C10A -2.8(8) . . . . ?
C8A N4A C9A C14A 177.9(5) . . . . ?
C8B N3B C16B C15B -159.7(5) . . . . ?
C8B N3B C16B C17B 22.9(8) . . . . ?
C8B N4B C9B C10B -9.2(9) . . . . ?
C8B N4B C9B C14B 171.3(6) . . . . ?
C9A N4A C8A O2A -3.8(8) . . . . ?
C9A N4A C8A N3A 178.4(5) . . . . ?
C9A C10A C11A C12A -0.6(8) . . . . ?
C9B N4B C8B O2B -5.6(9) . . . . ?
C9B N4B C8B N3B 175.6(5) . . . . ?
C9B C10B C11B C12B 0.3(9) . . . . ?
C10A C9A C14A C13A -2.8(9) . . . . ?
C10A C11A C12A N6A 179.9(6) . . . . ?
C10A C11A C12A C13A 0.0(10) . . . . ?
C10B C9B C14B C13B -1.4(9) . . . . ?
C10B C11B C12B N6B -179.4(5) . . . . ?
C10B C11B C12B C13B -1.2(9) . . . . ?
C11A C12A C13A C14A -0.7(10) . . . . ?
C11B C12B C13B C14B 0.8(9) . . . . ?
C12A C13A C14A C9A 2.1(10) . . . . ?
C12B C13B C14B C9B 0.6(9) . . . . ?
C14A C9A C10A C11A 2.0(8) . . . . ?
C14B C9B C10B C11B 1.0(9) . . . . ?
C15A N1A C1A O1A 8.9(9) . . . . ?
C15A N1A C1A N2A -171.2(5) . . . . ?
C15A C16A C17A C18A 0.4(8) . . . . ?
C15B N1B C1B O1B 5.0(8) . . . . ?
C15B N1B C1B N2B -175.7(4) . . . . ?
C15B C16B C17B C18B -1.1(8) . . . . ?
C16A N3A C8A O2A 9.9(7) . . . . ?
C16A N3A C8A N4A -172.4(4) . . . . ?
C16A C15A C20A C19A -1.4(8) . . . . ?
C16A C17A C18A Rb1 -103.5(5) . . . . ?
C16A C17A C18A O11A 179.2(5) . . . . ?
C16A C17A C18A C19A -1.4(7) . . . . ?
C16B N3B C8B O2B 9.2(9) . . . . ?
C16B N3B C8B N4B -172.0(5) . . . . ?
C16B C15B C20B C19B -2.5(8) . . . . ?
C16B C17B C18B O11B 176.7(5) . . . . ?
C16B C17B C18B C19B -3.7(8) . . . . ?
C17A C18A C19A Rb1 -132.4(5) . . . . ?
C17A C18A C19A O7A -178.7(4) . . . . ?
C17A C18A C19A C20A 1.0(8) . . . . ?
C17B C18B C19B O7B -174.2(5) . . . . ?
C17B C18B C19B C20B 5.4(8) . . . . ?
C18A O11A C28A Rb1 108.7(5) . . . . ?
C18A O11A C28A C27A -178.9(5) . . . . ?
C18A C19A C20A C15A 0.4(8) . . . . ?
C18B O11B C28B C27B -148.5(5) . . . . ?
C18B C19B C20B C15B -2.3(8) . . . . ?
C19A O7A C21A Rb1 -108.0(4) . . . . ?
C19A O7A C21A C22A 175.8(4) . . . . ?
C19B O7B C21B C22B 164.9(5) . . . . ?
C20A C15A C16A N3A -177.0(5) . . . . ?
C20A C15A C16A C17A 1.1(8) . . . . ?
C20B C15B C16B N3B -173.2(5) . . . . ?
C20B C15B C16B C17B 4.2(8) . . . . ?
C21A O7A C19A Rb1 110.8(4) . . . . ?
C21A O7A C19A C18A 167.1(5) . . . . ?
C21A O7A C19A C20A -12.6(7) . . . . ?
C21B O7B C19B C18B -139.9(5) . . . . ?
C21B O7B C19B C20B 40.5(7) . . . . ?
C22A O8A C23A C24A 162.0(5) . . . . ?
C22B O8B C23B Rb1 -102.9(4) . . . . ?
C22B O8B C23B C24B -179.1(5) . . . . ?
C23A O8A C22A C21A -165.5(5) . . . . ?
C23B O8B C22B Rb1 101.9(4) . . . . ?
C23B O8B C22B C21B -177.1(5) . . . . ?
C24A O9A C25A Rb1 -100.2(4) . . . . ?
C24A O9A C25A C26A -179.3(5) . . . . ?
C24B O9B C25B C26B 173.2(5) . . . . ?
C25A O9A C24A Rb1 100.1(4) . . . . ?
C25A O9A C24A C23A 178.3(5) . . . . ?
C25B O9B C24B C23B -157.6(5) . . . . ?
C26A O10A C27A C28A 164.7(5) . . . . ?
C26B O10B C27B C28B -179.8(5) . . . . ?
C27A O10A C26A C25A -153.5(5) . . . . ?
C27B O10B C26B Rb1 -127.7(5) . . . . ?
C27B O10B C26B C25B -68.0(7) . . . . ?
C28A O11A C18A Rb1 -114.8(5) . . . . ?
C28A O11A C18A C17A 7.7(7) . . . . ?
C28A O11A C18A C19A -171.7(5) . . . . ?
C28B O11B C18B C17B -23.6(8) . . . . ?
C28B O11B C18B C19B 156.7(5) . . . . ?
C29 N7 C30 O12 -179(2) . . . 3_677 ?
C30 N7 C29 O12 -179(3) . . . . ?
C31 N7 C29 O12 -4(4) . . . . ?
C31 N7 C30 O12 6(2) . . . 3_677 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 16 0 0.0280 0.0038 15.9983 0.0013 -0.2255 0.2392 -0.9133
0 -16 0 0.0493 -0.0038 -15.9983 -0.0013 0.2255 -0.2392 0.9133
2 0 -10 0.1384 2.2351 0.0049 -10.0007 0.5953 -0.6720 -0.3225
-2 0 10 0.1384 -2.2351 -0.0049 10.0007 -0.5953 0.6720 0.3225
10 4 1 0.0203 9.7819 4.0019 0.9904 0.6993 0.7076 -0.2464
-10 -4 -1 0.0203 -9.7819 -4.0019 -0.9904 -0.6993 -0.7076 0.2464
-1 -16 4 0.0688 -0.8978 -16.0003 3.9990 -0.0126 0.0296 1.0423

_olex2_date_sample_data_collection 3.2.2015
_olex2_submission_special_instructions 'No special instructions were received'
