# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1407322'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H74 Fe2 N16 O6, 4(Cl O4)'
_chemical_formula_sum            'C60 H74 Cl4 Fe2 N16 O22'
_chemical_formula_weight         1624.85

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6236(17)
_cell_length_b                   13.530(2)
_cell_length_c                   16.128(2)
_cell_angle_alpha                66.459(15)
_cell_angle_beta                 87.591(12)
_cell_angle_gamma                78.066(14)
_cell_volume                     2077.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    426
_cell_measurement_theta_min      3.3790
_cell_measurement_theta_max      19.5150

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            15018
_diffrn_reflns_av_unetI/netI     0.3131
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.800
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7301
_reflns_number_gt                2549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7301
_refine_ls_number_parameters     476
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 0.000 385 122 ' '
2 -0.001 0.123 0.519 13 3 ' '
3 0.000 0.877 0.481 13 4 ' '
4 0.125 0.789 0.631 7 1 ' '
5 0.875 0.211 0.369 7 1 ' '
_platon_squeeze_details          
;
;

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
Fe1 Fe 0.37330(12) 0.45769(10) 0.53158(7) 0.0290(3) Uani 1 1 d . . . . .
N1A N 0.1584(6) 0.6318(6) -0.0338(4) 0.0315(17) Uani 1 1 d . U . . .
H1A H 0.1554 0.7006 -0.0420 0.038 Uiso 1 1 calc R U . . .
C2A C 0.2046(8) 0.5398(7) 0.0423(5) 0.031(2) Uani 1 1 d . U . . .
N3A N 0.1902(6) 0.4501(6) 0.0302(4) 0.0332(17) Uani 1 1 d . U . . .
H3A H 0.2106 0.3819 0.0709 0.040 Uiso 1 1 calc R U . . .
C4A C 0.1381(8) 0.4812(8) -0.0565(5) 0.034(2) Uani 1 1 d . U . . .
C5A C 0.1039(8) 0.4254(8) -0.1039(5) 0.039(2) Uani 1 1 d . U . . .
H5A H 0.1168 0.3473 -0.0770 0.047 Uiso 1 1 calc R U . . .
C6A C 0.0515(7) 0.4823(8) -0.1893(5) 0.037(2) Uani 1 1 d . U . . .
H6A H 0.0287 0.4441 -0.2228 0.044 Uiso 1 1 calc R U . . .
C7A C 0.0306(7) 0.5997(8) -0.2289(5) 0.040(2) Uani 1 1 d . U . . .
H7A H -0.0068 0.6376 -0.2886 0.049 Uiso 1 1 calc R U . . .
C8A C 0.0621(8) 0.6620(8) -0.1848(5) 0.043(2) Uani 1 1 d . U . . .
H8A H 0.0484 0.7401 -0.2111 0.052 Uiso 1 1 calc R U . . .
C9A C 0.1167(8) 0.5959(8) -0.0963(5) 0.034(2) Uani 1 1 d . U . . .
N10A N 0.2490(6) 0.5414(6) 0.1163(4) 0.0312(17) Uani 1 1 d . U . . .
C11A C 0.2625(9) 0.6408(7) 0.1263(5) 0.042(2) Uani 1 1 d . U . . .
H11A H 0.2669 0.6991 0.0664 0.063 Uiso 1 1 calc R U . . .
H11B H 0.3415 0.6256 0.1624 0.063 Uiso 1 1 calc R U . . .
H11C H 0.1882 0.6647 0.1569 0.063 Uiso 1 1 calc R U . . .
N12A N 0.2624(6) 0.4391(5) 0.1889(4) 0.0286(16) Uani 1 1 d . U . . .
C13A C 0.2838(7) 0.4330(6) 0.2676(5) 0.0254(19) Uani 1 1 d . U . . .
H13A H 0.2947 0.4966 0.2758 0.030 Uiso 1 1 calc R U . . .
C14A C 0.2918(7) 0.3290(7) 0.3455(5) 0.0268(19) Uani 1 1 d . U . . .
C15A C 0.3125(7) 0.3290(7) 0.4319(5) 0.0242(18) Uani 1 1 d . U . . .
O16A O 0.3357(5) 0.4156(4) 0.4392(3) 0.0281(13) Uani 1 1 d . U . . .
C17A C 0.3165(7) 0.2268(7) 0.5106(5) 0.030(2) Uani 1 1 d . U . . .
C18A C 0.2963(7) 0.1323(7) 0.4983(5) 0.031(2) Uani 1 1 d . U . . .
H18A H 0.2946 0.0666 0.5503 0.038 Uiso 1 1 calc R U . . .
C19A C 0.2790(8) 0.1326(7) 0.4125(5) 0.033(2) Uani 1 1 d . U . . .
C20A C 0.2629(10) 0.0322(8) 0.4000(6) 0.053(3) Uani 1 1 d . U . . .
C21A C 0.2703(10) -0.0693(8) 0.4891(6) 0.069(3) Uani 1 1 d . U . . .
H21A H 0.3531 -0.0850 0.5211 0.104 Uiso 1 1 calc R U . . .
H21B H 0.2624 -0.1327 0.4762 0.104 Uiso 1 1 calc R U . . .
H21C H 0.2001 -0.0551 0.5268 0.104 Uiso 1 1 calc R U . . .
C22A C 0.1326(10) 0.0565(8) 0.3466(6) 0.079(3) Uani 1 1 d . U . . .
H22A H 0.0606 0.0691 0.3836 0.119 Uiso 1 1 calc R U . . .
H22B H 0.1274 -0.0066 0.3324 0.119 Uiso 1 1 calc R U . . .
H22C H 0.1282 0.1223 0.2902 0.119 Uiso 1 1 calc R U . . .
C23A C 0.3741(10) 0.0007(7) 0.3413(6) 0.063(3) Uani 1 1 d . U . . .
H23A H 0.3760 0.0646 0.2845 0.094 Uiso 1 1 calc R U . . .
H23B H 0.3584 -0.0604 0.3280 0.094 Uiso 1 1 calc R U . . .
H23C H 0.4569 -0.0215 0.3750 0.094 Uiso 1 1 calc R U . . .
C24A C 0.2772(7) 0.2329(6) 0.3373(5) 0.0277(19) Uani 1 1 d . U . . .
H24A H 0.2657 0.2352 0.2784 0.033 Uiso 1 1 calc R U . . .
C25A C 0.3276(7) 0.2174(7) 0.6003(5) 0.0277(19) Uani 1 1 d . U . . .
H25A H 0.3215 0.1489 0.6477 0.033 Uiso 1 1 calc R U . . .
N26A N 0.3452(6) 0.2939(5) 0.6224(4) 0.0260(16) Uani 1 1 d . U . . .
N27A N 0.3593(7) 0.2738(6) 0.7137(4) 0.0340(17) Uani 1 1 d . U . . .
C28A C 0.3680(8) 0.1630(6) 0.7846(5) 0.034(2) Uani 1 1 d . U . . .
H28A H 0.3868 0.1636 0.8433 0.051 Uiso 1 1 calc R U . . .
H28B H 0.4370 0.1113 0.7718 0.051 Uiso 1 1 calc R U . . .
H28C H 0.2860 0.1401 0.7861 0.051 Uiso 1 1 calc R U . . .
N29A N 0.3689(6) 0.4594(6) 0.6582(4) 0.0321(16) Uani 1 1 d . U . . .
C30A C 0.3682(8) 0.3632(7) 0.7277(5) 0.0306(19) Uani 1 1 d . U . . .
N31A N 0.3888(6) 0.3694(5) 0.8091(4) 0.0290(17) Uani 1 1 d . U . . .
H31A H 0.3957 0.3147 0.8628 0.035 Uiso 1 1 calc R U . . .
C32A C 0.3966(8) 0.4735(7) 0.7924(5) 0.0277(19) Uani 1 1 d . U . . .
C33A C 0.4148(7) 0.5226(7) 0.8492(5) 0.0293(19) Uani 1 1 d . U . . .
H33A H 0.4274 0.4825 0.9129 0.035 Uiso 1 1 calc R U . . .
C34A C 0.4136(7) 0.6353(7) 0.8079(5) 0.0294(19) Uani 1 1 d . U . . .
H34A H 0.4226 0.6728 0.8454 0.035 Uiso 1 1 calc R U . . .
C35A C 0.3996(7) 0.6960(7) 0.7139(5) 0.031(2) Uani 1 1 d . U . . .
H35A H 0.3978 0.7729 0.6884 0.037 Uiso 1 1 calc R U . . .
C36A C 0.3884(7) 0.6399(7) 0.6585(5) 0.0286(19) Uani 1 1 d . U . . .
H36A H 0.3841 0.6779 0.5945 0.034 Uiso 1 1 calc R U . . .
C37A C 0.3838(8) 0.5308(7) 0.6968(5) 0.0283(19) Uani 1 1 d . U . . .
O1B O 0.1794(5) 0.5400(5) 0.5094(3) 0.0401(16) Uani 1 1 d . . . . .
H1B H 0.1415 0.5482 0.4617 0.048 Uiso 1 1 d R U . . .
C1B C 0.0926(10) 0.5987(8) 0.5525(6) 0.067(3) Uani 1 1 d . . . . .
H1B1 H 0.1208 0.5724 0.6162 0.100 Uiso 1 1 calc R U . . .
H1B2 H 0.0057 0.5862 0.5490 0.100 Uiso 1 1 calc R U . . .
H1B3 H 0.0918 0.6776 0.5220 0.100 Uiso 1 1 calc R U . . .
O1C O 0.4335(5) 0.5922(4) 0.4606(3) 0.0280(14) Uani 1 1 d . . . . .
C1C C 0.3620(8) 0.6832(7) 0.3871(5) 0.038(2) Uani 1 1 d . . . . .
H1C1 H 0.3585 0.6633 0.3353 0.057 Uiso 1 1 calc R U . . .
H1C2 H 0.4038 0.7463 0.3702 0.057 Uiso 1 1 calc R U . . .
H1C3 H 0.2743 0.7029 0.4052 0.057 Uiso 1 1 calc R U . . .
Cl1D Cl 0.0204(2) 0.7448(2) 0.28420(16) 0.0489(7) Uani 1 1 d . . . . .
O1D O -0.0549(7) 0.7580(6) 0.2082(5) 0.090(3) Uani 1 1 d . . . . .
O2D O 0.1155(6) 0.8094(6) 0.2521(4) 0.077(2) Uani 1 1 d . . . . .
O3D O -0.0563(7) 0.7787(6) 0.3439(5) 0.089(3) Uani 1 1 d . . . . .
O4D O 0.0810(6) 0.6317(5) 0.3283(3) 0.0459(17) Uani 1 1 d . . . . .
Cl1E Cl 0.4120(3) 0.1969(2) 0.06000(16) 0.0635(8) Uani 1 1 d . . . . .
O1E O 0.4828(7) 0.2859(6) 0.0272(4) 0.076(2) Uani 1 1 d . . . . .
O2E O 0.3598(6) 0.1917(5) -0.0181(3) 0.0557(19) Uani 1 1 d . . . . .
O3E O 0.4914(7) 0.0911(5) 0.1137(4) 0.076(2) Uani 1 1 d . . . . .
O4E O 0.3056(8) 0.2228(5) 0.1145(4) 0.083(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
Fe1 O16A 1.878(5) . ?
Fe1 O1C 1.946(5) . ?
Fe1 O1C 2.016(5) 2_666 ?
Fe1 N29A 2.050(6) . ?
Fe1 O1B 2.099(6) . ?
Fe1 N26A 2.189(6) . ?
N1A C2A 1.370(9) . ?
N1A C9A 1.401(9) . ?
N1A H1A 0.8800 . ?
C2A N10A 1.312(9) . ?
C2A N3A 1.343(10) . ?
N3A C4A 1.392(9) . ?
N3A H3A 0.8800 . ?
C4A C5A 1.373(10) . ?
C4A C9A 1.394(11) . ?
C5A C6A 1.357(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.427(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(11) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.417(10) . ?
C8A H8A 0.9500 . ?
N10A N12A 1.394(8) . ?
N10A C11A 1.452(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
N12A C13A 1.266(8) . ?
C13A C14A 1.454(9) . ?
C13A H13A 0.9500 . ?
C14A C24A 1.398(10) . ?
C14A C15A 1.420(9) . ?
C15A O16A 1.296(9) . ?
C15A C17A 1.450(10) . ?
C17A C25A 1.409(9) . ?
C17A C18A 1.429(10) . ?
C18A C19A 1.401(9) . ?
C18A H18A 0.9500 . ?
C19A C24A 1.410(10) . ?
C19A C20A 1.495(11) . ?
C20A C21A 1.531(11) . ?
C20A C22A 1.566(13) . ?
C20A C23A 1.579(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9500 . ?
C25A N26A 1.269(9) . ?
C25A H25A 0.9500 . ?
N26A N27A 1.395(7) . ?
N27A C30A 1.338(10) . ?
N27A C28A 1.464(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
N29A C30A 1.337(9) . ?
N29A C37A 1.376(9) . ?
C30A N31A 1.379(9) . ?
N31A C32A 1.343(9) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.370(10) . ?
C32A C37A 1.420(9) . ?
C33A C34A 1.396(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.404(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.406(9) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.365(10) . ?
C36A H36A 0.9500 . ?
O1B C1B 1.432(9) . ?
O1B H1B 0.8401 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
O1C C1C 1.422(8) . ?
O1C Fe1 2.016(5) 2_666 ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
Cl1D O3D 1.390(6) . ?
Cl1D O2D 1.419(6) . ?
Cl1D O4D 1.423(6) . ?
Cl1D O1D 1.422(7) . ?
Cl1E O2E 1.431(6) . ?
Cl1E O3E 1.443(7) . ?
Cl1E O1E 1.459(7) . ?
Cl1E O4E 1.473(7) . ?

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
O16A Fe1 O1C 100.3(2) . . ?
O16A Fe1 O1C 98.6(2) . 2_666 ?
O1C Fe1 O1C 76.3(2) . 2_666 ?
O16A Fe1 N29A 157.0(2) . . ?
O1C Fe1 N29A 101.7(2) . . ?
O1C Fe1 N29A 92.9(2) 2_666 . ?
O16A Fe1 O1B 83.8(2) . . ?
O1C Fe1 O1B 92.6(2) . . ?
O1C Fe1 O1B 168.9(2) 2_666 . ?
N29A Fe1 O1B 88.7(2) . . ?
O16A Fe1 N26A 84.4(2) . . ?
O1C Fe1 N26A 168.6(2) . . ?
O1C Fe1 N26A 92.8(2) 2_666 . ?
N29A Fe1 N26A 75.1(3) . . ?
O1B Fe1 N26A 98.2(2) . . ?
C2A N1A C9A 107.1(7) . . ?
C2A N1A H1A 126.4 . . ?
C9A N1A H1A 126.4 . . ?
N10A C2A N3A 126.3(8) . . ?
N10A C2A N1A 124.4(8) . . ?
N3A C2A N1A 109.1(7) . . ?
C2A N3A C4A 109.7(7) . . ?
C2A N3A H3A 125.1 . . ?
C4A N3A H3A 125.1 . . ?
C5A C4A N3A 134.5(9) . . ?
C5A C4A C9A 119.5(8) . . ?
N3A C4A C9A 105.9(7) . . ?
C6A C5A C4A 119.7(9) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 119.9(9) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A H6A 120.1 . . ?
C8A C7A C6A 123.7(8) . . ?
C8A C7A H7A 118.2 . . ?
C6A C7A H7A 118.2 . . ?
C7A C8A C9A 112.6(9) . . ?
C7A C8A H8A 123.7 . . ?
C9A C8A H8A 123.7 . . ?
N1A C9A C4A 108.0(7) . . ?
N1A C9A C8A 127.4(9) . . ?
C4A C9A C8A 124.6(8) . . ?
C2A N10A N12A 111.8(7) . . ?
C2A N10A C11A 124.3(7) . . ?
N12A N10A C11A 123.1(6) . . ?
N10A C11A H11A 109.5 . . ?
N10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A N12A N10A 118.5(7) . . ?
N12A C13A C14A 120.1(7) . . ?
N12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C24A C14A C15A 120.6(7) . . ?
C24A C14A C13A 122.4(7) . . ?
C15A C14A C13A 117.0(7) . . ?
O16A C15A C14A 120.7(7) . . ?
O16A C15A C17A 121.3(7) . . ?
C14A C15A C17A 117.8(7) . . ?
C15A O16A Fe1 138.0(5) . . ?
C25A C17A C18A 117.1(7) . . ?
C25A C17A C15A 123.5(8) . . ?
C18A C17A C15A 119.1(7) . . ?
C19A C18A C17A 122.5(7) . . ?
C19A C18A H18A 118.7 . . ?
C17A C18A H18A 118.7 . . ?
C18A C19A C24A 117.0(7) . . ?
C18A C19A C20A 122.2(8) . . ?
C24A C19A C20A 120.8(7) . . ?
C19A C20A C21A 113.4(8) . . ?
C19A C20A C22A 110.0(8) . . ?
C21A C20A C22A 110.1(8) . . ?
C19A C20A C23A 109.7(7) . . ?
C21A C20A C23A 106.4(8) . . ?
C22A C20A C23A 107.0(8) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C14A C24A C19A 122.9(7) . . ?
C14A C24A H24A 118.5 . . ?
C19A C24A H24A 118.5 . . ?
N26A C25A C17A 124.7(8) . . ?
N26A C25A H25A 117.6 . . ?
C17A C25A H25A 117.6 . . ?
C25A N26A N27A 119.6(7) . . ?
C25A N26A Fe1 127.2(5) . . ?
N27A N26A Fe1 113.0(5) . . ?
C30A N27A N26A 113.5(6) . . ?
C30A N27A C28A 125.2(6) . . ?
N26A N27A C28A 121.3(6) . . ?
N27A C28A H28A 109.5 . . ?
N27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A N29A C37A 105.5(6) . . ?
C30A N29A Fe1 116.3(5) . . ?
C37A N29A Fe1 137.5(6) . . ?
N27A C30A N29A 121.1(7) . . ?
N27A C30A N31A 127.6(8) . . ?
N29A C30A N31A 111.1(7) . . ?
C32A N31A C30A 108.3(7) . . ?
C32A N31A H31A 125.9 . . ?
C30A N31A H31A 125.9 . . ?
N31A C32A C33A 131.5(8) . . ?
N31A C32A C37A 105.6(7) . . ?
C33A C32A C37A 122.9(8) . . ?
C32A C33A C34A 115.9(7) . . ?
C32A C33A H33A 122.1 . . ?
C34A C33A H33A 122.1 . . ?
C33A C34A C35A 123.4(7) . . ?
C33A C34A H34A 118.3 . . ?
C35A C34A H34A 118.3 . . ?
C36A C35A C34A 118.2(8) . . ?
C36A C35A H35A 120.9 . . ?
C34A C35A H35A 120.9 . . ?
C37A C36A C35A 119.9(8) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A N29A 131.0(7) . . ?
C36A C37A C32A 119.5(8) . . ?
N29A C37A C32A 109.4(7) . . ?
C1B O1B Fe1 135.2(5) . . ?
C1B O1B H1B 107.3 . . ?
Fe1 O1B H1B 117.1 . . ?
O1B C1B H1B1 109.5 . . ?
O1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1C O1C Fe1 124.6(5) . . ?
C1C O1C Fe1 124.8(4) . 2_666 ?
Fe1 O1C Fe1 103.7(2) . 2_666 ?
O1C C1C H1C1 109.5 . . ?
O1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
O1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O3D Cl1D O2D 110.0(5) . . ?
O3D Cl1D O4D 110.1(4) . . ?
O2D Cl1D O4D 109.6(4) . . ?
O3D Cl1D O1D 110.7(5) . . ?
O2D Cl1D O1D 108.0(4) . . ?
O4D Cl1D O1D 108.4(4) . . ?
O2E Cl1E O3E 109.1(4) . . ?
O2E Cl1E O1E 106.8(4) . . ?
O3E Cl1E O1E 113.3(5) . . ?
O2E Cl1E O4E 109.2(4) . . ?
O3E Cl1E O4E 108.9(4) . . ?
O1E Cl1E O4E 109.5(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
C9A N1A C2A N10A -178.1(7) . . . . ?
C9A N1A C2A N3A -1.5(9) . . . . ?
N10A C2A N3A C4A 178.8(7) . . . . ?
N1A C2A N3A C4A 2.3(9) . . . . ?
C2A N3A C4A C5A -179.8(9) . . . . ?
C2A N3A C4A C9A -2.1(9) . . . . ?
N3A C4A C5A C6A 178.5(8) . . . . ?
C9A C4A C5A C6A 1.0(12) . . . . ?
C4A C5A C6A C7A -0.9(12) . . . . ?
C5A C6A C7A C8A 0.4(12) . . . . ?
C6A C7A C8A C9A -0.1(11) . . . . ?
C2A N1A C9A C4A 0.2(8) . . . . ?
C2A N1A C9A C8A -179.8(7) . . . . ?
C5A C4A C9A N1A 179.3(7) . . . . ?
N3A C4A C9A N1A 1.1(8) . . . . ?
C5A C4A C9A C8A -0.7(12) . . . . ?
N3A C4A C9A C8A -178.9(7) . . . . ?
C7A C8A C9A N1A -179.7(7) . . . . ?
C7A C8A C9A C4A 0.3(12) . . . . ?
N3A C2A N10A N12A -9.4(11) . . . . ?
N1A C2A N10A N12A 166.7(7) . . . . ?
N3A C2A N10A C11A -179.8(8) . . . . ?
N1A C2A N10A C11A -3.8(12) . . . . ?
C2A N10A N12A C13A -168.5(7) . . . . ?
C11A N10A N12A C13A 2.1(10) . . . . ?
N10A N12A C13A C14A 176.8(6) . . . . ?
N12A C13A C14A C24A 0.3(11) . . . . ?
N12A C13A C14A C15A -178.4(7) . . . . ?
C24A C14A C15A O16A 174.8(7) . . . . ?
C13A C14A C15A O16A -6.5(11) . . . . ?
C24A C14A C15A C17A -0.7(11) . . . . ?
C13A C14A C15A C17A 178.0(6) . . . . ?
C14A C15A O16A Fe1 -177.7(5) . . . . ?
C17A C15A O16A Fe1 -2.4(11) . . . . ?
O1C Fe1 O16A C15A 165.5(7) . . . . ?
O1C Fe1 O16A C15A 88.0(7) 2_666 . . . ?
N29A Fe1 O16A C15A -31.3(11) . . . . ?
O1B Fe1 O16A C15A -102.9(7) . . . . ?
N26A Fe1 O16A C15A -4.0(7) . . . . ?
O16A C15A C17A C25A 9.0(11) . . . . ?
C14A C15A C17A C25A -175.5(7) . . . . ?
O16A C15A C17A C18A -177.0(7) . . . . ?
C14A C15A C17A C18A -1.6(10) . . . . ?
C25A C17A C18A C19A 177.6(7) . . . . ?
C15A C17A C18A C19A 3.2(11) . . . . ?
C17A C18A C19A C24A -2.4(12) . . . . ?
C17A C18A C19A C20A 177.7(8) . . . . ?
C18A C19A C20A C21A -1.3(12) . . . . ?
C24A C19A C20A C21A 178.8(8) . . . . ?
C18A C19A C20A C22A 122.5(9) . . . . ?
C24A C19A C20A C22A -57.4(11) . . . . ?
C18A C19A C20A C23A -120.0(8) . . . . ?
C24A C19A C20A C23A 60.0(11) . . . . ?
C15A C14A C24A C19A 1.6(12) . . . . ?
C13A C14A C24A C19A -177.1(7) . . . . ?
C18A C19A C24A C14A 0.0(12) . . . . ?
C20A C19A C24A C14A 179.9(8) . . . . ?
C18A C17A C25A N26A -179.7(8) . . . . ?
C15A C17A C25A N26A -5.7(12) . . . . ?
C17A C25A N26A N27A -177.7(7) . . . . ?
C17A C25A N26A Fe1 -3.3(12) . . . . ?
C25A N26A N27A C30A -175.6(7) . . . . ?
Fe1 N26A N27A C30A 9.3(8) . . . . ?
C25A N26A N27A C28A 6.6(10) . . . . ?
Fe1 N26A N27A C28A -168.6(5) . . . . ?
N26A N27A C30A N29A -2.9(11) . . . . ?
C28A N27A C30A N29A 174.9(7) . . . . ?
N26A N27A C30A N31A -176.6(7) . . . . ?
C28A N27A C30A N31A 1.1(13) . . . . ?
C37A N29A C30A N27A -177.8(7) . . . . ?
Fe1 N29A C30A N27A -5.7(10) . . . . ?
C37A N29A C30A N31A -3.1(9) . . . . ?
Fe1 N29A C30A N31A 169.0(5) . . . . ?
N27A C30A N31A C32A 177.4(8) . . . . ?
N29A C30A N31A C32A 3.1(9) . . . . ?
C30A N31A C32A C33A 179.2(8) . . . . ?
C30A N31A C32A C37A -1.7(8) . . . . ?
N31A C32A C33A C34A -177.9(8) . . . . ?
C37A C32A C33A C34A 3.2(12) . . . . ?
C32A C33A C34A C35A -2.3(11) . . . . ?
C33A C34A C35A C36A -1.1(11) . . . . ?
C34A C35A C36A C37A 3.8(11) . . . . ?
C35A C36A C37A N29A 177.5(8) . . . . ?
C35A C36A C37A C32A -3.0(12) . . . . ?
C30A N29A C37A C36A -178.5(8) . . . . ?
Fe1 N29A C37A C36A 12.0(15) . . . . ?
C30A N29A C37A C32A 2.0(9) . . . . ?
Fe1 N29A C37A C32A -167.6(6) . . . . ?
N31A C32A C37A C36A -179.7(7) . . . . ?
C33A C32A C37A C36A -0.6(12) . . . . ?
N31A C32A C37A N29A -0.1(9) . . . . ?
C33A C32A C37A N29A 179.0(7) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1482453'
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H76 Cl4 N16 O19'
_chemical_formula_weight         1515.20

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4426(5)
_cell_length_b                   13.0011(5)
_cell_length_c                   24.5126(10)
_cell_angle_alpha                90.991(3)
_cell_angle_beta                 91.953(4)
_cell_angle_gamma                92.005(4)
_cell_volume                     3641.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8821
_cell_measurement_theta_min      3.3993
_cell_measurement_theta_max      76.3451

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.55425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            12871
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.402
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_full        67.493
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             12871
_reflns_number_gt                7644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+7.0900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12871
_refine_ls_number_parameters     942
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2603
_refine_ls_wR_factor_gt          0.2313
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.4074(4) 1.1735(4) 0.3311(2) 0.0798(14) Uani 1 1 d . . . . .
H1A H 0.4573 1.1486 0.3095 0.096 Uiso 1 1 calc R U . . .
C2A C 0.3732(5) 1.1310(5) 0.3783(2) 0.0716(15) Uani 1 1 d . . . . .
N3A N 0.2954(4) 1.1906(4) 0.3999(2) 0.0740(13) Uani 1 1 d . . . . .
H3A H 0.2609 1.1789 0.4299 0.089 Uiso 1 1 calc R U . . .
C4A C 0.2770(6) 1.2753(5) 0.3672(3) 0.0807(17) Uani 1 1 d . . . . .
C5A C 0.2045(6) 1.3571(5) 0.3710(3) 0.092(2) Uani 1 1 d . . . . .
H5A H 0.1543 1.3640 0.3998 0.110 Uiso 1 1 calc R U . . .
C6A C 0.2099(7) 1.4282(6) 0.3301(4) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.1636 1.4854 0.3319 0.127 Uiso 1 1 calc R U . . .
C7A C 0.2818(8) 1.4173(7) 0.2863(4) 0.111(3) Uani 1 1 d . . . . .
H7A H 0.2819 1.4667 0.2594 0.133 Uiso 1 1 calc R U . . .
C8A C 0.3537(7) 1.3344(6) 0.2819(3) 0.097(2) Uani 1 1 d . . . . .
H8A H 0.4025 1.3265 0.2526 0.116 Uiso 1 1 calc R U . . .
C9A C 0.3486(6) 1.2636(5) 0.3235(3) 0.0818(18) Uani 1 1 d . . . . .
N10A N 0.4133(4) 1.0448(4) 0.39906(19) 0.0715(13) Uani 1 1 d . . . . .
C11A C 0.5007(6) 0.9825(5) 0.3730(3) 0.0856(19) Uani 1 1 d . . . . .
H11A H 0.4670 0.9155 0.3640 0.103 Uiso 1 1 calc R U . . .
H11B H 0.5668 0.9759 0.3977 0.103 Uiso 1 1 calc R U . . .
H11C H 0.5254 1.0153 0.3404 0.103 Uiso 1 1 calc R U . . .
N12A N 0.3563(4) 1.0142(4) 0.4455(2) 0.0732(13) Uani 1 1 d . . . . .
C13A C 0.3883(5) 0.9317(5) 0.4673(2) 0.0712(15) Uani 1 1 d . . . . .
H13A H 0.4483 0.8959 0.4518 0.085 Uiso 1 1 calc R U . . .
C14A C 0.3339(5) 0.8908(5) 0.5159(2) 0.0677(14) Uani 1 1 d . . . . .
C15A C 0.3769(5) 0.7991(5) 0.5369(2) 0.0681(15) Uani 1 1 d . . . . .
O16A O 0.4669(4) 0.7573(3) 0.51147(18) 0.0836(12) Uani 1 1 d . . . . .
H16A H 0.4835 0.7034 0.5262 0.125 Uiso 1 1 calc R U . . .
C17A C 0.3268(5) 0.7541(4) 0.5823(2) 0.0692(15) Uani 1 1 d . . . . .
C18A C 0.2345(5) 0.8035(4) 0.6064(2) 0.0698(15) Uani 1 1 d . . . . .
H18A H 0.2016 0.7739 0.6368 0.084 Uiso 1 1 calc R U . . .
C19A C 0.1893(5) 0.8943(4) 0.5873(2) 0.0674(14) Uani 1 1 d . . . . .
C20A C 0.0889(5) 0.9449(5) 0.6156(3) 0.0740(16) Uani 1 1 d . . . . .
C21A C 0.0110(10) 0.9987(12) 0.5762(4) 0.253(9) Uani 1 1 d . . . . .
H21A H -0.0285 0.9489 0.5520 0.303 Uiso 1 1 calc R U . . .
H21B H 0.0570 1.0459 0.5554 0.303 Uiso 1 1 calc R U . . .
H21C H -0.0457 1.0358 0.5959 0.303 Uiso 1 1 calc R U . . .
C22A C 0.1383(9) 1.0250(11) 0.6536(5) 0.222(8) Uani 1 1 d . . . . .
H22A H 0.0760 1.0623 0.6689 0.267 Uiso 1 1 calc R U . . .
H22B H 0.1884 1.0714 0.6343 0.267 Uiso 1 1 calc R U . . .
H22C H 0.1827 0.9935 0.6823 0.267 Uiso 1 1 calc R U . . .
C23A C 0.0159(9) 0.8718(7) 0.6452(6) 0.194(6) Uani 1 1 d . . . . .
H23A H 0.0594 0.8480 0.6764 0.232 Uiso 1 1 calc R U . . .
H23B H -0.0069 0.8144 0.6216 0.232 Uiso 1 1 calc R U . . .
H23C H -0.0526 0.9051 0.6571 0.232 Uiso 1 1 calc R U . . .
C24A C 0.2405(5) 0.9362(5) 0.5416(2) 0.0691(15) Uani 1 1 d . . . . .
H24A H 0.2117 0.9967 0.5276 0.083 Uiso 1 1 calc R U . . .
C25A C 0.3645(5) 0.6590(5) 0.6056(2) 0.0718(15) Uani 1 1 d . . . . .
H25A H 0.3260 0.6340 0.6357 0.086 Uiso 1 1 calc R U . . .
N26A N 0.4484(4) 0.6069(4) 0.5869(2) 0.0757(13) Uani 1 1 d . . . . .
N27A N 0.4759(4) 0.5164(4) 0.6131(2) 0.0772(14) Uani 1 1 d . . . . .
C28A C 0.4123(7) 0.4783(5) 0.6592(3) 0.103(2) Uani 1 1 d . . . . .
H28A H 0.3363 0.4522 0.6469 0.124 Uiso 1 1 calc R U . . .
H28B H 0.4039 0.5334 0.6853 0.124 Uiso 1 1 calc R U . . .
H28C H 0.4546 0.4242 0.6762 0.124 Uiso 1 1 calc R U . . .
C29A C 0.5656(6) 0.4665(5) 0.5924(3) 0.0770(17) Uani 1 1 d . . . . .
N30A N 0.6090(5) 0.3801(4) 0.6125(2) 0.0786(14) Uani 1 1 d . . . . .
H30A H 0.5809 0.3457 0.6390 0.094 Uiso 1 1 calc R U . . .
C31A C 0.7072(6) 0.3548(5) 0.5835(3) 0.0768(17) Uani 1 1 d . . . . .
C32A C 0.7852(6) 0.2781(5) 0.5889(3) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.7765 0.2269 0.6146 0.111 Uiso 1 1 calc R U . . .
C33A C 0.8768(7) 0.2805(6) 0.5544(3) 0.100(2) Uani 1 1 d . . . . .
H33A H 0.9319 0.2298 0.5574 0.121 Uiso 1 1 calc R U . . .
C34A C 0.8908(6) 0.3547(6) 0.5154(3) 0.100(2) Uani 1 1 d . . . . .
H34A H 0.9539 0.3519 0.4925 0.120 Uiso 1 1 calc R U . . .
C35A C 0.8119(6) 0.4342(5) 0.5096(3) 0.0881(19) Uani 1 1 d . . . . .
H35A H 0.8207 0.4855 0.4839 0.106 Uiso 1 1 calc R U . . .
C36A C 0.7201(6) 0.4308(5) 0.5448(3) 0.0771(17) Uani 1 1 d . . . . .
N37A N 0.6286(4) 0.4983(4) 0.5508(2) 0.0763(13) Uani 1 1 d . . . . .
H37A H 0.6154 0.5510 0.5311 0.092 Uiso 1 1 calc R U . . .
N1B N -0.0368(4) 0.1821(4) 1.0493(2) 0.0761(14) Uani 1 1 d . . . . .
H1B H 0.0180 0.1625 1.0287 0.091 Uiso 1 1 calc R U . . .
C2B C -0.0793(5) 0.1296(5) 1.0905(3) 0.0768(17) Uani 1 1 d . . . . .
N3B N -0.1678(4) 0.1805(4) 1.1112(2) 0.0796(14) Uani 1 1 d . . . . .
H3B H -0.2106 0.1599 1.1373 0.096 Uiso 1 1 calc R U . . .
C4B C -0.1790(6) 0.2728(5) 1.0834(3) 0.0795(17) Uani 1 1 d . . . . .
C5B C -0.2523(6) 0.3536(6) 1.0913(3) 0.094(2) Uani 1 1 d . . . . .
H5B H -0.3090 0.3527 1.1175 0.113 Uiso 1 1 calc R U . . .
C6B C -0.2350(7) 0.4362(6) 1.0571(4) 0.105(2) Uani 1 1 d . . . . .
H6B H -0.2816 0.4929 1.0607 0.127 Uiso 1 1 calc R U . . .
C7B C -0.1505(7) 0.4376(6) 1.0176(3) 0.103(2) Uani 1 1 d . . . . .
H7B H -0.1415 0.4953 0.9961 0.124 Uiso 1 1 calc R U . . .
C8B C -0.0797(6) 0.3553(6) 1.0097(3) 0.091(2) Uani 1 1 d . . . . .
H8B H -0.0250 0.3547 0.9825 0.109 Uiso 1 1 calc R U . . .
C9B C -0.0950(5) 0.2740(5) 1.0446(3) 0.0763(16) Uani 1 1 d . . . . .
N10B N -0.0419(4) 0.0391(4) 1.1087(2) 0.0760(14) Uani 1 1 d . . . . .
C11B C -0.0970(6) -0.0157(6) 1.1531(3) 0.094(2) Uani 1 1 d . . . . .
H11D H -0.1569 0.0254 1.1679 0.112 Uiso 1 1 calc R U . . .
H11E H -0.0392 -0.0286 1.1812 0.112 Uiso 1 1 calc R U . . .
H11F H -0.1312 -0.0799 1.1394 0.112 Uiso 1 1 calc R U . . .
N12B N 0.0555(4) 0.0031(4) 1.0824(2) 0.0756(13) Uani 1 1 d . . . . .
C13B C 0.0977(6) -0.0803(5) 1.1003(3) 0.0798(17) Uani 1 1 d . . . . .
H13B H 0.0627 -0.1126 1.1294 0.096 Uiso 1 1 calc R U . . .
C14B C 0.1994(5) -0.1263(5) 1.0764(2) 0.0729(16) Uani 1 1 d . . . . .
C15B C 0.2558(5) -0.0847(5) 1.0315(2) 0.0726(16) Uani 1 1 d . . . . .
O16B O 0.2189(4) -0.0001(3) 1.00570(19) 0.0874(13) Uani 1 1 d . . . . .
H16B H 0.1673 0.0260 1.0231 0.131 Uiso 1 1 calc R U . . .
C17B C 0.3529(5) -0.1335(5) 1.0108(2) 0.0716(15) Uani 1 1 d . . . . .
C18B C 0.3923(5) -0.2204(5) 1.0358(2) 0.0749(16) Uani 1 1 d . . . . .
H18B H 0.4578 -0.2510 1.0221 0.090 Uiso 1 1 calc R U . . .
C19B C 0.3392(6) -0.2650(5) 1.0805(3) 0.0794(17) Uani 1 1 d . . . . .
C20B C 0.3884(6) -0.3581(6) 1.1096(3) 0.0876(19) Uani 1 1 d . . . . .
C21B C 0.2926(8) -0.4188(6) 1.1386(4) 0.146(4) Uani 1 1 d . . . . .
H21D H 0.2330 -0.4424 1.1124 0.175 Uiso 1 1 calc R U . . .
H21E H 0.2589 -0.3751 1.1654 0.175 Uiso 1 1 calc R U . . .
H21F H 0.3258 -0.4768 1.1562 0.175 Uiso 1 1 calc R U . . .
C22B C 0.4807(8) -0.3196(7) 1.1522(4) 0.137(3) Uani 1 1 d . . . . .
H22D H 0.5094 -0.3768 1.1723 0.164 Uiso 1 1 calc R U . . .
H22E H 0.4466 -0.2718 1.1768 0.164 Uiso 1 1 calc R U . . .
H22F H 0.5443 -0.2858 1.1342 0.164 Uiso 1 1 calc R U . . .
C23B C 0.4440(8) -0.4300(6) 1.0705(4) 0.130(3) Uani 1 1 d . . . . .
H23D H 0.4639 -0.4919 1.0890 0.156 Uiso 1 1 calc R U . . .
H23E H 0.5135 -0.3975 1.0570 0.156 Uiso 1 1 calc R U . . .
H23F H 0.3900 -0.4467 1.0406 0.156 Uiso 1 1 calc R U . . .
C24B C 0.2433(6) -0.2141(5) 1.0996(3) 0.0785(17) Uani 1 1 d . . . . .
H24B H 0.2064 -0.2406 1.1298 0.094 Uiso 1 1 calc R U . . .
C25B C 0.4082(5) -0.0856(5) 0.9643(2) 0.0719(15) Uani 1 1 d . . . . .
H25B H 0.3781 -0.0262 0.9495 0.086 Uiso 1 1 calc R U . . .
N26B N 0.4985(4) -0.1256(4) 0.9435(2) 0.0761(13) Uani 1 1 d . . . . .
N27B N 0.5470(4) -0.0753(4) 0.8994(2) 0.0737(13) Uani 1 1 d . . . . .
C28B C 0.4988(6) 0.0148(5) 0.8739(3) 0.0862(19) Uani 1 1 d . . . . .
H28D H 0.5450 0.0340 0.8435 0.103 Uiso 1 1 calc R U . . .
H28E H 0.4999 0.0707 0.9000 0.103 Uiso 1 1 calc R U . . .
H28F H 0.4197 -0.0009 0.8614 0.103 Uiso 1 1 calc R U . . .
C29B C 0.6352(5) -0.1265(5) 0.8787(2) 0.0740(16) Uani 1 1 d . . . . .
N30B N 0.6817(4) -0.2092(4) 0.9016(2) 0.0773(14) Uani 1 1 d . . . . .
H30B H 0.6588 -0.2377 0.9310 0.093 Uiso 1 1 calc R U . . .
C31B C 0.7737(6) -0.2419(5) 0.8698(3) 0.0801(17) Uani 1 1 d . . . . .
C32B C 0.8467(6) -0.3216(6) 0.8749(3) 0.092(2) Uani 1 1 d . . . . .
H32B H 0.8426 -0.3669 0.9037 0.110 Uiso 1 1 calc R U . . .
C33B C 0.9279(7) -0.3314(7) 0.8343(4) 0.104(2) Uani 1 1 d . . . . .
H33B H 0.9779 -0.3862 0.8355 0.125 Uiso 1 1 calc R U . . .
C34B C 0.9367(7) -0.2637(7) 0.7929(4) 0.110(3) Uani 1 1 d . . . . .
H34B H 0.9938 -0.2726 0.7673 0.132 Uiso 1 1 calc R U . . .
C35B C 0.8639(6) -0.1824(6) 0.7876(3) 0.092(2) Uani 1 1 d . . . . .
H35B H 0.8694 -0.1366 0.7590 0.111 Uiso 1 1 calc R U . . .
C36B C 0.7813(6) -0.1724(5) 0.8275(3) 0.0809(18) Uani 1 1 d . . . . .
N37B N 0.6942(5) -0.1020(4) 0.8347(2) 0.0804(14) Uani 1 1 d . . . . .
H37B H 0.6807 -0.0507 0.8140 0.096 Uiso 1 1 calc R U . . .
Cl1C Cl 0.63502(19) 1.18983(17) 0.23066(8) 0.1031(6) Uani 1 1 d . . . . .
O1C O 0.7466(7) 1.1581(7) 0.2198(3) 0.183(3) Uani 1 1 d . . . . .
O2C O 0.5838(7) 1.2261(7) 0.1818(3) 0.177(3) Uani 1 1 d . . . . .
O3C O 0.6385(6) 1.2691(5) 0.2710(3) 0.154(3) Uani 1 1 d . . . . .
O4C O 0.5629(7) 1.1067(5) 0.2491(3) 0.154(3) Uani 1 1 d . . . . .
Cl1D Cl 0.73339(16) 0.72177(14) 0.45262(7) 0.0881(5) Uani 1 1 d . . . . .
O1D O 0.6664(6) 0.7958(6) 0.4257(3) 0.175(3) Uani 1 1 d . . . . .
O2D O 0.7978(6) 0.7704(7) 0.4956(3) 0.173(3) Uani 1 1 d . . . . .
O3D O 0.8112(6) 0.6783(6) 0.4169(3) 0.161(3) Uani 1 1 d . . . . .
O4D O 0.6557(5) 0.6460(4) 0.4726(2) 0.123(2) Uani 1 1 d . . . . .
Cl1E Cl 0.76107(17) 0.09801(16) 0.73610(8) 0.0953(5) Uani 1 1 d . . . . .
O1E O 0.7798(6) 0.0636(6) 0.6834(2) 0.157(3) Uani 1 1 d . . . . .
O2E O 0.7468(6) 0.2066(5) 0.7352(3) 0.165(3) Uani 1 1 d . . . . .
O3E O 0.6537(5) 0.0506(6) 0.7537(3) 0.151(3) Uani 1 1 d . . . . .
O4E O 0.8561(5) 0.0739(6) 0.7713(3) 0.148(2) Uani 1 1 d . . . . .
Cl1F Cl 0.22558(17) 0.24229(15) 0.94995(8) 0.0929(5) Uani 1 1 d . . . . .
O1F O 0.2835(7) 0.2989(6) 0.9939(3) 0.156(3) Uani 1 1 d . . . . .
O2F O 0.1849(7) 0.3134(5) 0.9114(3) 0.160(3) Uani 1 1 d . . . . .
O3F O 0.3023(6) 0.1736(5) 0.9264(3) 0.149(3) Uani 1 1 d . . . . .
O4F O 0.1267(5) 0.1845(4) 0.9688(2) 0.124(2) Uani 1 1 d . . . . .
C1G C 0.4053(7) 0.2179(8) 0.7133(4) 0.153(4) Uani 1 1 d D . . . .
H1G1 H 0.4144 0.1513 0.7290 0.229 Uiso 1 1 calc R U . . .
H1G2 H 0.3519 0.2119 0.6823 0.229 Uiso 1 1 calc R U . . .
H1G3 H 0.3751 0.2639 0.7400 0.229 Uiso 1 1 calc R U . . .
O1G O 0.5164(6) 0.2573(5) 0.6965(3) 0.140(2) Uani 1 1 d D . . . .
H1G H 0.5792 0.2362 0.7079 0.195 Uiso 1 1 d R U . . .
C1H C 0.9053(5) 0.6411(8) 0.2494(5) 0.256(7) Uani 1 1 d D U . . .
C2H C 0.8538(4) 0.5609(8) 0.2175(4) 0.261(7) Uani 1 1 d D U . . .
H2H H 0.8299 0.5715 0.1814 0.313 Uiso 1 1 calc R U . . .
C3H C 0.8389(5) 0.4650(8) 0.2407(5) 0.232(6) Uani 1 1 d D U . . .
H3H H 0.8047 0.4105 0.2200 0.278 Uiso 1 1 calc R U . . .
C4H C 0.8750(6) 0.4499(10) 0.2946(5) 0.220(5) Uani 1 1 d D U . . .
H4H H 0.8644 0.3851 0.3096 0.264 Uiso 1 1 calc R U . . .
C5H C 0.9265(7) 0.5294(11) 0.3268(5) 0.223(5) Uani 1 1 d D U . . .
H5H H 0.9502 0.5183 0.3628 0.268 Uiso 1 1 calc R U . . .
C6H C 0.9421(6) 0.6274(10) 0.3036(5) 0.231(6) Uani 1 1 d D U . . .
H6H H 0.9763 0.6820 0.3241 0.277 Uiso 1 1 calc R U . . .
C11H C 0.9199(10) 0.7446(10) 0.2224(9) 0.59(3) Uani 1 1 d D . . . .
H11G H 0.9561 0.7935 0.2481 0.713 Uiso 1 1 calc R U . . .
H11H H 0.9683 0.7379 0.1914 0.713 Uiso 1 1 calc R U . . .
H11I H 0.8446 0.7679 0.2107 0.713 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C2A 1.355(7) . ?
N1A C9A 1.383(8) . ?
N1A H1A 0.8600 . ?
C2A N3A 1.320(7) . ?
C2A N10A 1.328(7) . ?
N3A C4A 1.391(8) . ?
N3A H3A 0.8600 . ?
C4A C5A 1.375(9) . ?
C4A C9A 1.380(9) . ?
C5A C6A 1.377(10) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.382(11) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.384(11) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.387(9) . ?
C8A H8A 0.9300 . ?
N10A N12A 1.389(6) . ?
N10A C11A 1.465(7) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
N12A C13A 1.266(7) . ?
C13A C14A 1.464(8) . ?
C13A H13A 0.9300 . ?
C14A C24A 1.402(7) . ?
C14A C15A 1.404(8) . ?
C15A O16A 1.347(6) . ?
C15A C17A 1.399(8) . ?
O16A H16A 0.8200 . ?
C17A C18A 1.397(7) . ?
C17A C25A 1.444(8) . ?
C18A C19A 1.388(8) . ?
C18A H18A 0.9300 . ?
C19A C24A 1.392(8) . ?
C19A C20A 1.525(8) . ?
C20A C23A 1.462(9) . ?
C20A C22A 1.469(11) . ?
C20A C21A 1.491(10) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9300 . ?
C25A N26A 1.286(7) . ?
C25A H25A 0.9300 . ?
N26A N27A 1.392(6) . ?
N27A C29A 1.343(7) . ?
N27A C28A 1.450(8) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A N37A 1.331(8) . ?
C29A N30A 1.340(7) . ?
N30A C31A 1.396(7) . ?
N30A H30A 0.8600 . ?
C31A C32A 1.367(8) . ?
C31A C36A 1.389(9) . ?
C32A C33A 1.368(10) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.378(10) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.402(9) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.382(9) . ?
C35A H35A 0.9300 . ?
C36A N37A 1.399(7) . ?
N37A H37A 0.8600 . ?
N1B C2B 1.326(7) . ?
N1B C9B 1.394(8) . ?
N1B H1B 0.8600 . ?
C2B N3B 1.339(7) . ?
C2B N10B 1.344(8) . ?
N3B C4B 1.397(8) . ?
N3B H3B 0.8600 . ?
C4B C9B 1.376(8) . ?
C4B C5B 1.382(9) . ?
C5B C6B 1.387(10) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.391(10) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.379(10) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.381(9) . ?
C8B H8B 0.9300 . ?
N10B N12B 1.397(6) . ?
N10B C11B 1.460(7) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
N12B C13B 1.281(8) . ?
C13B C14B 1.462(8) . ?
C13B H13B 0.9300 . ?
C14B C24B 1.387(8) . ?
C14B C15B 1.401(8) . ?
C15B O16B 1.352(7) . ?
C15B C17B 1.403(8) . ?
O16B H16B 0.8200 . ?
C17B C18B 1.377(8) . ?
C17B C25B 1.462(8) . ?
C18B C19B 1.397(8) . ?
C18B H18B 0.9300 . ?
C19B C24B 1.392(8) . ?
C19B C20B 1.530(9) . ?
C20B C23B 1.500(10) . ?
C20B C22B 1.524(11) . ?
C20B C21B 1.529(10) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24B 0.9300 . ?
C25B N26B 1.288(7) . ?
C25B H25B 0.9300 . ?
N26B N27B 1.395(6) . ?
N27B C29B 1.338(7) . ?
N27B C28B 1.453(7) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B N37B 1.329(7) . ?
C29B N30B 1.340(8) . ?
N30B C31B 1.404(7) . ?
N30B H30B 0.8600 . ?
C31B C32B 1.357(9) . ?
C31B C36B 1.390(9) . ?
C32B C33B 1.392(10) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.359(11) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.374(10) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.391(8) . ?
C35B H35B 0.9300 . ?
C36B N37B 1.390(8) . ?
N37B H37B 0.8600 . ?
Cl1C O1C 1.388(6) . ?
Cl1C O2C 1.410(7) . ?
Cl1C O3C 1.415(6) . ?
Cl1C O4C 1.426(6) . ?
Cl1D O2D 1.394(6) . ?
Cl1D O3D 1.396(5) . ?
Cl1D O4D 1.409(5) . ?
Cl1D O1D 1.410(6) . ?
Cl1E O1E 1.385(6) . ?
Cl1E O4E 1.412(5) . ?
Cl1E O2E 1.428(7) . ?
Cl1E O3E 1.438(6) . ?
Cl1F O3F 1.404(5) . ?
Cl1F O2F 1.412(6) . ?
Cl1F O1F 1.426(7) . ?
Cl1F O4F 1.430(5) . ?
C1G O1G 1.4311(10) . ?
C1G H1G1 0.9600 . ?
C1G H1G2 0.9600 . ?
C1G H1G3 0.9600 . ?
O1G H1G 0.8201 . ?
C1H C2H 1.394(8) . ?
C1H C6H 1.396(8) . ?
C1H C11H 1.516(9) . ?
C2H C3H 1.386(8) . ?
C2H H2H 0.9300 . ?
C3H C4H 1.392(9) . ?
C3H H3H 0.9300 . ?
C4H C5H 1.391(9) . ?
C4H H4H 0.9300 . ?
C5H C6H 1.412(9) . ?
C5H H5H 0.9300 . ?
C6H H6H 0.9300 . ?
C11H H11G 0.9600 . ?
C11H H11H 0.9600 . ?
C11H H11I 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
C2A N1A C9A 108.7(5) . . ?
C2A N1A H1A 125.7 . . ?
C9A N1A H1A 125.7 . . ?
N3A C2A N10A 126.6(5) . . ?
N3A C2A N1A 108.1(6) . . ?
N10A C2A N1A 125.2(6) . . ?
C2A N3A C4A 110.3(5) . . ?
C2A N3A H3A 124.9 . . ?
C4A N3A H3A 124.9 . . ?
C5A C4A C9A 121.5(7) . . ?
C5A C4A N3A 132.8(7) . . ?
C9A C4A N3A 105.7(6) . . ?
C4A C5A C6A 116.7(7) . . ?
C4A C5A H5A 121.7 . . ?
C6A C5A H5A 121.7 . . ?
C5A C6A C7A 122.2(8) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A H6A 118.9 . . ?
C6A C7A C8A 121.3(8) . . ?
C6A C7A H7A 119.3 . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A C9A 116.1(8) . . ?
C7A C8A H8A 121.9 . . ?
C9A C8A H8A 121.9 . . ?
C4A C9A N1A 107.2(6) . . ?
C4A C9A C8A 122.1(7) . . ?
N1A C9A C8A 130.7(7) . . ?
C2A N10A N12A 113.2(5) . . ?
C2A N10A C11A 123.8(5) . . ?
N12A N10A C11A 122.8(5) . . ?
N10A C11A H11A 109.5 . . ?
N10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A N12A N10A 117.0(5) . . ?
N12A C13A C14A 122.1(5) . . ?
N12A C13A H13A 118.9 . . ?
C14A C13A H13A 118.9 . . ?
C24A C14A C15A 118.7(5) . . ?
C24A C14A C13A 124.0(5) . . ?
C15A C14A C13A 117.3(5) . . ?
O16A C15A C17A 122.2(5) . . ?
O16A C15A C14A 117.4(5) . . ?
C17A C15A C14A 120.4(5) . . ?
C15A O16A H16A 109.5 . . ?
C18A C17A C15A 118.2(5) . . ?
C18A C17A C25A 118.1(5) . . ?
C15A C17A C25A 123.7(5) . . ?
C19A C18A C17A 123.5(6) . . ?
C19A C18A H18A 118.2 . . ?
C17A C18A H18A 118.2 . . ?
C18A C19A C24A 116.6(5) . . ?
C18A C19A C20A 121.0(5) . . ?
C24A C19A C20A 122.3(5) . . ?
C23A C20A C22A 109.7(9) . . ?
C23A C20A C21A 107.6(9) . . ?
C22A C20A C21A 106.0(10) . . ?
C23A C20A C19A 113.0(6) . . ?
C22A C20A C19A 108.5(6) . . ?
C21A C20A C19A 111.9(6) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19A C24A C14A 122.6(5) . . ?
C19A C24A H24A 118.7 . . ?
C14A C24A H24A 118.7 . . ?
N26A C25A C17A 123.5(6) . . ?
N26A C25A H25A 118.2 . . ?
C17A C25A H25A 118.2 . . ?
C25A N26A N27A 117.7(5) . . ?
C29A N27A N26A 114.9(5) . . ?
C29A N27A C28A 122.4(5) . . ?
N26A N27A C28A 122.6(5) . . ?
N27A C28A H28A 109.5 . . ?
N27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N37A C29A N30A 109.8(6) . . ?
N37A C29A N27A 125.3(6) . . ?
N30A C29A N27A 124.8(6) . . ?
C29A N30A C31A 109.0(5) . . ?
C29A N30A H30A 125.5 . . ?
C31A N30A H30A 125.5 . . ?
C32A C31A C36A 121.6(6) . . ?
C32A C31A N30A 132.6(7) . . ?
C36A C31A N30A 105.7(5) . . ?
C31A C32A C33A 116.5(7) . . ?
C31A C32A H32A 121.7 . . ?
C33A C32A H32A 121.7 . . ?
C32A C33A C34A 122.8(7) . . ?
C32A C33A H33A 118.6 . . ?
C34A C33A H33A 118.6 . . ?
C33A C34A C35A 121.3(7) . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A H34A 119.3 . . ?
C36A C35A C34A 115.1(7) . . ?
C36A C35A H35A 122.4 . . ?
C34A C35A H35A 122.4 . . ?
C35A C36A C31A 122.6(6) . . ?
C35A C36A N37A 130.0(6) . . ?
C31A C36A N37A 107.4(6) . . ?
C29A N37A C36A 108.0(5) . . ?
C29A N37A H37A 126.0 . . ?
C36A N37A H37A 126.0 . . ?
C2B N1B C9B 109.1(5) . . ?
C2B N1B H1B 125.5 . . ?
C9B N1B H1B 125.5 . . ?
N1B C2B N3B 109.1(6) . . ?
N1B C2B N10B 126.2(6) . . ?
N3B C2B N10B 124.7(6) . . ?
C2B N3B C4B 108.7(5) . . ?
C2B N3B H3B 125.7 . . ?
C4B N3B H3B 125.7 . . ?
C9B C4B C5B 122.6(7) . . ?
C9B C4B N3B 106.4(6) . . ?
C5B C4B N3B 131.0(6) . . ?
C4B C5B C6B 115.1(7) . . ?
C4B C5B H5B 122.5 . . ?
C6B C5B H5B 122.5 . . ?
C5B C6B C7B 122.5(7) . . ?
C5B C6B H6B 118.7 . . ?
C7B C6B H6B 118.7 . . ?
C8B C7B C6B 121.5(7) . . ?
C8B C7B H7B 119.2 . . ?
C6B C7B H7B 119.2 . . ?
C9B C8B C7B 116.0(7) . . ?
C9B C8B H8B 122.0 . . ?
C7B C8B H8B 122.0 . . ?
C4B C9B C8B 122.3(6) . . ?
C4B C9B N1B 106.7(6) . . ?
C8B C9B N1B 131.1(6) . . ?
C2B N10B N12B 114.4(5) . . ?
C2B N10B C11B 122.7(5) . . ?
N12B N10B C11B 122.9(5) . . ?
N10B C11B H11D 109.5 . . ?
N10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B N12B N10B 116.5(5) . . ?
N12B C13B C14B 122.1(6) . . ?
N12B C13B H13B 119.0 . . ?
C14B C13B H13B 119.0 . . ?
C24B C14B C15B 118.4(6) . . ?
C24B C14B C13B 118.6(6) . . ?
C15B C14B C13B 123.0(6) . . ?
O16B C15B C14B 122.8(6) . . ?
O16B C15B C17B 117.6(5) . . ?
C14B C15B C17B 119.6(6) . . ?
C15B O16B H16B 109.5 . . ?
C18B C17B C15B 119.2(5) . . ?
C18B C17B C25B 124.0(6) . . ?
C15B C17B C25B 116.8(6) . . ?
C17B C18B C19B 123.5(6) . . ?
C17B C18B H18B 118.3 . . ?
C19B C18B H18B 118.3 . . ?
C24B C19B C18B 115.3(6) . . ?
C24B C19B C20B 121.9(6) . . ?
C18B C19B C20B 122.6(6) . . ?
C23B C20B C22B 108.8(7) . . ?
C23B C20B C21B 108.1(7) . . ?
C22B C20B C21B 108.6(7) . . ?
C23B C20B C19B 111.6(6) . . ?
C22B C20B C19B 108.4(6) . . ?
C21B C20B C19B 111.3(6) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C14B C24B C19B 124.0(6) . . ?
C14B C24B H24B 118.0 . . ?
C19B C24B H24B 118.0 . . ?
N26B C25B C17B 120.2(6) . . ?
N26B C25B H25B 119.9 . . ?
C17B C25B H25B 119.9 . . ?
C25B N26B N27B 117.0(5) . . ?
C29B N27B N26B 112.2(5) . . ?
C29B N27B C28B 123.0(5) . . ?
N26B N27B C28B 124.4(5) . . ?
N27B C28B H28D 109.5 . . ?
N27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N37B C29B N27B 126.6(6) . . ?
N37B C29B N30B 109.2(6) . . ?
N27B C29B N30B 124.1(5) . . ?
C29B N30B C31B 109.0(5) . . ?
C29B N30B H30B 125.5 . . ?
C31B N30B H30B 125.5 . . ?
C32B C31B C36B 122.2(6) . . ?
C32B C31B N30B 132.2(6) . . ?
C36B C31B N30B 105.6(6) . . ?
C31B C32B C33B 116.1(7) . . ?
C31B C32B H32B 122.0 . . ?
C33B C32B H32B 122.0 . . ?
C34B C33B C32B 122.3(8) . . ?
C34B C33B H33B 118.8 . . ?
C32B C33B H33B 118.8 . . ?
C33B C34B C35B 122.1(7) . . ?
C33B C34B H34B 119.0 . . ?
C35B C34B H34B 119.0 . . ?
C34B C35B C36B 116.2(7) . . ?
C34B C35B H35B 121.9 . . ?
C36B C35B H35B 121.9 . . ?
C31B C36B N37B 107.1(5) . . ?
C31B C36B C35B 121.1(7) . . ?
N37B C36B C35B 131.8(7) . . ?
C29B N37B C36B 109.1(5) . . ?
C29B N37B H37B 125.4 . . ?
C36B N37B H37B 125.4 . . ?
O1C Cl1C O2C 108.2(5) . . ?
O1C Cl1C O3C 111.3(5) . . ?
O2C Cl1C O3C 109.5(5) . . ?
O1C Cl1C O4C 111.3(5) . . ?
O2C Cl1C O4C 108.1(5) . . ?
O3C Cl1C O4C 108.3(4) . . ?
O2D Cl1D O3D 108.5(4) . . ?
O2D Cl1D O4D 110.4(4) . . ?
O3D Cl1D O4D 110.9(4) . . ?
O2D Cl1D O1D 108.6(6) . . ?
O3D Cl1D O1D 110.5(5) . . ?
O4D Cl1D O1D 107.9(4) . . ?
O1E Cl1E O4E 110.3(4) . . ?
O1E Cl1E O2E 108.4(5) . . ?
O4E Cl1E O2E 110.6(5) . . ?
O1E Cl1E O3E 108.3(5) . . ?
O4E Cl1E O3E 111.1(4) . . ?
O2E Cl1E O3E 107.9(4) . . ?
O3F Cl1F O2F 111.2(5) . . ?
O3F Cl1F O1F 110.3(5) . . ?
O2F Cl1F O1F 108.0(4) . . ?
O3F Cl1F O4F 108.5(4) . . ?
O2F Cl1F O4F 108.1(4) . . ?
O1F Cl1F O4F 110.6(4) . . ?
O1G C1G H1G1 109.5 . . ?
O1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
O1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
C1G O1G H1G 123.6 . . ?
C2H C1H C6H 122.0(9) . . ?
C2H C1H C11H 116.8(10) . . ?
C6H C1H C11H 121.2(10) . . ?
C3H C2H C1H 118.5(8) . . ?
C3H C2H H2H 120.7 . . ?
C1H C2H H2H 120.7 . . ?
C2H C3H C4H 120.3(9) . . ?
C2H C3H H3H 119.8 . . ?
C4H C3H H3H 119.8 . . ?
C5H C4H C3H 121.6(10) . . ?
C5H C4H H4H 119.2 . . ?
C3H C4H H4H 119.2 . . ?
C4H C5H C6H 118.6(10) . . ?
C4H C5H H5H 120.7 . . ?
C6H C5H H5H 120.7 . . ?
C1H C6H C5H 119.0(10) . . ?
C1H C6H H6H 120.5 . . ?
C5H C6H H6H 120.5 . . ?
C1H C11H H11G 109.5 . . ?
C1H C11H H11H 109.5 . . ?
H11G C11H H11H 109.5 . . ?
C1H C11H H11I 109.5 . . ?
H11G C11H H11I 109.5 . . ?
H11H C11H H11I 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
C9A N1A C2A N3A 0.4(7) . . . . ?
C9A N1A C2A N10A -178.8(6) . . . . ?
N10A C2A N3A C4A 178.7(6) . . . . ?
N1A C2A N3A C4A -0.5(7) . . . . ?
C2A N3A C4A C5A 178.5(7) . . . . ?
C2A N3A C4A C9A 0.4(7) . . . . ?
C9A C4A C5A C6A -2.1(11) . . . . ?
N3A C4A C5A C6A 180.0(7) . . . . ?
C4A C5A C6A C7A 1.8(12) . . . . ?
C5A C6A C7A C8A -0.9(13) . . . . ?
C6A C7A C8A C9A 0.2(12) . . . . ?
C5A C4A C9A N1A -178.5(6) . . . . ?
N3A C4A C9A N1A -0.1(7) . . . . ?
C5A C4A C9A C8A 1.6(11) . . . . ?
N3A C4A C9A C8A 180.0(6) . . . . ?
C2A N1A C9A C4A -0.2(7) . . . . ?
C2A N1A C9A C8A 179.7(7) . . . . ?
C7A C8A C9A C4A -0.6(11) . . . . ?
C7A C8A C9A N1A 179.5(7) . . . . ?
N3A C2A N10A N12A 6.0(9) . . . . ?
N1A C2A N10A N12A -175.0(6) . . . . ?
N3A C2A N10A C11A -179.5(6) . . . . ?
N1A C2A N10A C11A -0.5(10) . . . . ?
C2A N10A N12A C13A 178.9(6) . . . . ?
C11A N10A N12A C13A 4.4(9) . . . . ?
N10A N12A C13A C14A -179.2(5) . . . . ?
N12A C13A C14A C24A 2.1(10) . . . . ?
N12A C13A C14A C15A -179.5(6) . . . . ?
C24A C14A C15A O16A -179.8(5) . . . . ?
C13A C14A C15A O16A 1.7(8) . . . . ?
C24A C14A C15A C17A 0.3(9) . . . . ?
C13A C14A C15A C17A -178.2(6) . . . . ?
O16A C15A C17A C18A 179.3(6) . . . . ?
C14A C15A C17A C18A -0.8(9) . . . . ?
O16A C15A C17A C25A -1.2(10) . . . . ?
C14A C15A C17A C25A 178.7(6) . . . . ?
C15A C17A C18A C19A 0.6(10) . . . . ?
C25A C17A C18A C19A -178.9(6) . . . . ?
C17A C18A C19A C24A 0.1(9) . . . . ?
C17A C18A C19A C20A -179.5(6) . . . . ?
C18A C19A C20A C23A -25.6(11) . . . . ?
C24A C19A C20A C23A 154.8(8) . . . . ?
C18A C19A C20A C22A 96.2(9) . . . . ?
C24A C19A C20A C22A -83.5(10) . . . . ?
C18A C19A C20A C21A -147.3(9) . . . . ?
C24A C19A C20A C21A 33.1(11) . . . . ?
C18A C19A C24A C14A -0.6(9) . . . . ?
C20A C19A C24A C14A 179.1(6) . . . . ?
C15A C14A C24A C19A 0.3(9) . . . . ?
C13A C14A C24A C19A 178.8(6) . . . . ?
C18A C17A C25A N26A 180.0(6) . . . . ?
C15A C17A C25A N26A 0.5(10) . . . . ?
C17A C25A N26A N27A -180.0(6) . . . . ?
C25A N26A N27A C29A -178.8(6) . . . . ?
C25A N26A N27A C28A 1.5(9) . . . . ?
N26A N27A C29A N37A 1.5(9) . . . . ?
C28A N27A C29A N37A -178.8(7) . . . . ?
N26A N27A C29A N30A 177.6(6) . . . . ?
C28A N27A C29A N30A -2.6(11) . . . . ?
N37A C29A N30A C31A 1.4(7) . . . . ?
N27A C29A N30A C31A -175.3(6) . . . . ?
C29A N30A C31A C32A 176.8(7) . . . . ?
C29A N30A C31A C36A -0.1(7) . . . . ?
C36A C31A C32A C33A 0.3(11) . . . . ?
N30A C31A C32A C33A -176.2(7) . . . . ?
C31A C32A C33A C34A -0.8(12) . . . . ?
C32A C33A C34A C35A 1.2(13) . . . . ?
C33A C34A C35A C36A -1.0(11) . . . . ?
C34A C35A C36A C31A 0.5(10) . . . . ?
C34A C35A C36A N37A 178.4(7) . . . . ?
C32A C31A C36A C35A -0.2(11) . . . . ?
N30A C31A C36A C35A 177.2(6) . . . . ?
C32A C31A C36A N37A -178.5(6) . . . . ?
N30A C31A C36A N37A -1.1(7) . . . . ?
N30A C29A N37A C36A -2.1(7) . . . . ?
N27A C29A N37A C36A 174.5(6) . . . . ?
C35A C36A N37A C29A -176.2(7) . . . . ?
C31A C36A N37A C29A 2.0(7) . . . . ?
C9B N1B C2B N3B 3.5(8) . . . . ?
C9B N1B C2B N10B -177.4(6) . . . . ?
N1B C2B N3B C4B -2.8(8) . . . . ?
N10B C2B N3B C4B 178.0(6) . . . . ?
C2B N3B C4B C9B 1.1(8) . . . . ?
C2B N3B C4B C5B -176.2(8) . . . . ?
C9B C4B C5B C6B 0.0(11) . . . . ?
N3B C4B C5B C6B 176.9(7) . . . . ?
C4B C5B C6B C7B 0.3(12) . . . . ?
C5B C6B C7B C8B 1.0(13) . . . . ?
C6B C7B C8B C9B -2.4(12) . . . . ?
C5B C4B C9B C8B -1.6(11) . . . . ?
N3B C4B C9B C8B -179.1(6) . . . . ?
C5B C4B C9B N1B 178.5(6) . . . . ?
N3B C4B C9B N1B 1.0(7) . . . . ?
C7B C8B C9B C4B 2.7(11) . . . . ?
C7B C8B C9B N1B -177.5(7) . . . . ?
C2B N1B C9B C4B -2.8(8) . . . . ?
C2B N1B C9B C8B 177.4(7) . . . . ?
N1B C2B N10B N12B 3.9(10) . . . . ?
N3B C2B N10B N12B -177.1(6) . . . . ?
N1B C2B N10B C11B -177.4(6) . . . . ?
N3B C2B N10B C11B 1.6(11) . . . . ?
C2B N10B N12B C13B 176.6(6) . . . . ?
C11B N10B N12B C13B -2.1(9) . . . . ?
N10B N12B C13B C14B 180.0(6) . . . . ?
N12B C13B C14B C24B 177.1(6) . . . . ?
N12B C13B C14B C15B -1.9(11) . . . . ?
C24B C14B C15B O16B 179.2(6) . . . . ?
C13B C14B C15B O16B -1.8(10) . . . . ?
C24B C14B C15B C17B 1.1(10) . . . . ?
C13B C14B C15B C17B -179.9(6) . . . . ?
O16B C15B C17B C18B -179.4(6) . . . . ?
C14B C15B C17B C18B -1.2(10) . . . . ?
O16B C15B C17B C25B 2.2(9) . . . . ?
C14B C15B C17B C25B -179.5(6) . . . . ?
C15B C17B C18B C19B 1.3(10) . . . . ?
C25B C17B C18B C19B 179.6(6) . . . . ?
C17B C18B C19B C24B -1.3(10) . . . . ?
C17B C18B C19B C20B -176.5(6) . . . . ?
C24B C19B C20B C23B 150.7(7) . . . . ?
C18B C19B C20B C23B -34.4(10) . . . . ?
C24B C19B C20B C22B -89.5(8) . . . . ?
C18B C19B C20B C22B 85.4(9) . . . . ?
C24B C19B C20B C21B 29.9(10) . . . . ?
C18B C19B C20B C21B -155.2(7) . . . . ?
C15B C14B C24B C19B -1.2(10) . . . . ?
C13B C14B C24B C19B 179.8(6) . . . . ?
C18B C19B C24B C14B 1.2(10) . . . . ?
C20B C19B C24B C14B 176.4(7) . . . . ?
C18B C17B C25B N26B 1.0(10) . . . . ?
C15B C17B C25B N26B 179.3(6) . . . . ?
C17B C25B N26B N27B -179.6(5) . . . . ?
C25B N26B N27B C29B -175.8(6) . . . . ?
C25B N26B N27B C28B -3.5(9) . . . . ?
N26B N27B C29B N37B 175.6(6) . . . . ?
C28B N27B C29B N37B 3.1(10) . . . . ?
N26B N27B C29B N30B -8.0(9) . . . . ?
C28B N27B C29B N30B 179.6(6) . . . . ?
N37B C29B N30B C31B -1.7(7) . . . . ?
N27B C29B N30B C31B -178.7(6) . . . . ?
C29B N30B C31B C32B -179.0(8) . . . . ?
C29B N30B C31B C36B 1.5(7) . . . . ?
C36B C31B C32B C33B -1.6(11) . . . . ?
N30B C31B C32B C33B 178.9(7) . . . . ?
C31B C32B C33B C34B 2.0(12) . . . . ?
C32B C33B C34B C35B -1.6(14) . . . . ?
C33B C34B C35B C36B 0.8(12) . . . . ?
C32B C31B C36B N37B 179.8(6) . . . . ?
N30B C31B C36B N37B -0.6(7) . . . . ?
C32B C31B C36B C35B 0.9(11) . . . . ?
N30B C31B C36B C35B -179.5(6) . . . . ?
C34B C35B C36B C31B -0.4(11) . . . . ?
C34B C35B C36B N37B -178.9(7) . . . . ?
N27B C29B N37B C36B 178.2(6) . . . . ?
N30B C29B N37B C36B 1.3(8) . . . . ?
C31B C36B N37B C29B -0.4(8) . . . . ?
C35B C36B N37B C29B 178.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O4C 0.86 2.02 2.874(8) 170.1 .
N3A H3A O2D 0.86 2.07 2.852(8) 150.5 2_676
C11A H11C O4C 0.96 2.59 3.548(9) 172.3 .
O16A H16A N26A 0.82 2.00 2.722(6) 145.8 .
C28A H28C O1G 0.96 2.36 3.282(9) 160.2 .
N30A H30A O1G 0.86 1.98 2.838(8) 175.8 .
N37A H37A O4D 0.86 1.97 2.754(7) 152.0 .
N1B H1B O4F 0.86 1.98 2.765(7) 152.0 .
N3B H3B O1C 0.86 2.10 2.883(8) 151.8 1_446
C11B H11D O1C 0.96 2.44 3.367(10) 161.3 1_446
C11B H11E O4E 0.96 2.46 3.384(9) 162.4 2_657
O16B H16B N12B 0.82 1.99 2.697(6) 144.4 .
C28B H28D O3E 0.96 2.57 3.520(8) 168.5 .
N30B H30B O1F 0.86 2.11 2.853(8) 144.1 2_657
N37B H37B O3E 0.86 2.02 2.869(8) 169.2 .
O1G H1G O2E 0.82 2.06 2.873(10) 171.0 .

_refine_diff_density_max         1.522
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.076

