# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_01
_audit_block_doi                 10.5517/ccdc.csd.cc1lsbk8
_database_code_depnum_ccdc_archive 'CCDC 1483150'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-08-24 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            'C62 H64 Cl N30 O25'
_chemical_formula_weight         1664.88

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

_cell_length_a                   23.156(3)
_cell_length_b                   23.156(3)
_cell_length_c                   13.0810(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7014(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3452
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      25.06

_exptl_crystal_description       Block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             3452
_exptl_transmission_factor_min   0.4874
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            44501
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.244
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6223
_reflns_number_gt                5345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The abnormal anisotropic displacement parameters for these atoms of N11 C28
 N12 C34 N14 C30 C26 C29 C6 C25 O1AA N13 C11 C12 C27 O6AA C30 C34 O7 C28 C29 N11 N12 N14 N0AA 
were treated by the command of isor delu simu 0.01 or 0.0001. 
 Restrained distances
 O4-O5 ∼ O5-O7
 with sigma of 0.04
 N0AA-O4 ∼ N0AA-O5 ∼ N0AA-O7
 with sigma of 0.02
??
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+28.5784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.60(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6223
_refine_ls_number_parameters     550
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4452(6) -0.0953(7) 0.1678(10) 0.075(4) Uani 1 1 d . . . . .
H H 0.4498 -0.1352 0.1687 0.090 Uiso 1 1 calc R U . . .
C2 C 0.4933(5) -0.0618(5) 0.1618(7) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.5295 -0.0792 0.1579 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4892(4) -0.0025(5) 0.1615(7) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.4334(4) 0.0209(6) 0.1633(9) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.4277 0.0606 0.1603 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3868(5) -0.0166(8) 0.1698(9) 0.073(5) Uani 1 1 d . . . . .
H5 H 0.3499 -0.0007 0.1724 0.088 Uiso 1 1 calc R U . . .
C6 C 0.5411(4) 0.0362(4) 0.1582(6) 0.0283(19) Uani 1 1 d . U . . .
C7 C 0.5961(4) 0.0124(4) 0.1486(7) 0.0304(19) Uani 1 1 d . . . . .
H7 H 0.6006 -0.0275 0.1470 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6437(4) 0.0473(4) 0.1413(8) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.6801 0.0309 0.1339 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5858(4) 0.1300(4) 0.1529(7) 0.0296(19) Uani 1 1 d . . . . .
H9 H 0.5822 0.1700 0.1518 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5370(4) 0.0955(4) 0.1629(7) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.5012 0.1126 0.1729 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6899(4) 0.1427(4) 0.1297(8) 0.040(2) Uani 1 1 d . U . . .
H11A H 0.6826 0.1692 0.0738 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7225 0.1187 0.1109 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7050(4) 0.1768(4) 0.2241(8) 0.034(2) Uani 1 1 d . U . . .
H12A H 0.7166 0.1505 0.2780 0.041 Uiso 1 1 calc R U . . .
H12B H 0.6712 0.1977 0.2474 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7541(4) 0.2197(4) 0.2029(9) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.7842 0.2000 0.1650 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7394 0.2505 0.1600 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5772(3) 0.2625(3) 0.3519(7) 0.0282(19) Uani 1 1 d . . . . .
C15 C 0.5688(4) 0.3296(3) 0.2044(7) 0.0289(19) Uani 1 1 d . . . . .
H15A H 0.5450 0.3641 0.2058 0.035 Uiso 1 1 calc R U . . .
H15B H 0.5452 0.2982 0.1783 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6045(3) 0.3585(3) 0.3828(7) 0.0248(18) Uani 1 1 d . . . . .
H16 H 0.5752 0.3886 0.3922 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6123(3) 0.3225(4) 0.4788(8) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.5888 0.3377 0.5350 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6994(3) 0.3673(4) 0.4374(7) 0.0277(18) Uani 1 1 d . . . . .
C19 C 0.5901(4) 0.2174(4) 0.5199(9) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.5766 0.2314 0.5856 0.049 Uiso 1 1 calc R U . . .
H19B H 0.5620 0.1899 0.4945 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6844(4) 0.2016(4) 0.6165(9) 0.046(3) Uani 1 1 d . . . . .
H20 H 0.6652 0.2033 0.6831 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7003(4) 0.3104(4) 0.5971(8) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.7322 0.3362 0.6122 0.048 Uiso 1 1 calc R U . . .
H21B H 0.6720 0.3147 0.6513 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6603(4) 0.1401(5) 0.4810(8) 0.044(3) Uani 1 1 d . . . . .
C23 C 0.7288(4) 0.1495(5) 0.6092(10) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.7248 0.1233 0.6676 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7783(4) 0.2385(5) 0.6032(9) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.7343(4) 0.0662(5) 0.4894(10) 0.054(3) Uani 1 1 d . U . . .
H25A H 0.7045 0.0462 0.4511 0.065 Uiso 1 1 calc R U . . .
H25B H 0.7416 0.0442 0.5512 0.065 Uiso 1 1 calc R U . . .
C26 C 0.8452(4) 0.0735(4) 0.4720(11) 0.059(3) Uani 1 1 d . U . . .
H26 H 0.8527 0.0433 0.5226 0.071 Uiso 1 1 calc R U . . .
C27 C 0.8396(4) 0.1512(5) 0.6111(10) 0.052(3) Uani 1 1 d . U . . .
H27A H 0.8683 0.1779 0.6373 0.062 Uiso 1 1 calc R U . . .
H27B H 0.8380 0.1186 0.6576 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7895(4) 0.0540(4) 0.3299(10) 0.045(2) Uani 1 1 d . U . . .
C29 C 0.8853(4) 0.0671(4) 0.3773(11) 0.058(3) Uani 1 1 d . U . . .
H1AA H 0.9134 0.0359 0.3866 0.069 Uiso 1 1 calc R U . . .
C30 C 0.9017(4) 0.1565(4) 0.4560(10) 0.048(3) Uani 1 1 d . U . . .
C34 C 0.9608(4) 0.1357(4) 0.3054(12) 0.057(3) Uani 1 1 d . U . . .
H2AA H 0.9846 0.1657 0.3358 0.069 Uiso 1 1 calc R U . . .
H3AA H 0.9843 0.1012 0.3001 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3913(6) -0.0739(7) 0.1724(9) 0.086(4) Uani 1 1 d . . . . .
N2 N 0.6383(3) 0.1055(3) 0.1449(6) 0.0288(16) Uani 1 1 d . . . . .
N3 N 0.5864(3) 0.3159(3) 0.3074(6) 0.0269(16) Uani 1 1 d . . . . .
N4 N 0.5934(3) 0.2657(3) 0.4494(6) 0.0321(17) Uani 1 1 d . . . . .
N5 N 0.6611(3) 0.3832(3) 0.3647(6) 0.0291(17) Uani 1 1 d . . . . .
N6 N 0.6743(3) 0.3279(3) 0.5019(6) 0.0299(16) Uani 1 1 d . . . . .
N7 N 0.6444(3) 0.1885(4) 0.5339(7) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.7133(3) 0.1221(4) 0.5173(8) 0.047(2) Uani 1 1 d . . . . .
N9 N 0.7213(3) 0.2520(3) 0.5979(7) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.7838(3) 0.1798(4) 0.6118(9) 0.057(3) Uani 1 1 d . . . . .
N11 N 0.7876(3) 0.0675(4) 0.4277(9) 0.051(2) Uani 1 1 d . U . . .
N12 N 0.8463(4) 0.0550(4) 0.2959(9) 0.054(2) Uani 1 1 d . U . . .
N13 N 0.8586(3) 0.1308(3) 0.5129(9) 0.049(2) Uani 1 1 d . U . . .
N14 N 0.9133(3) 0.1239(4) 0.3737(9) 0.054(2) Uani 1 1 d . U . . .
O4AA O 0.5556(2) 0.2205(2) 0.3071(5) 0.0325(14) Uani 1 1 d . . . . .
O5AA O 0.7493(2) 0.3861(3) 0.4466(5) 0.0383(16) Uani 1 1 d . . . . .
O3 O 0.6320(3) 0.1175(3) 0.4131(6) 0.0483(19) Uani 1 1 d . . . . .
O0AA O 0.8182(3) 0.2736(3) 0.6037(6) 0.051(2) Uani 1 1 d . . . . .
O1AA O 0.7483(3) 0.0411(3) 0.2749(8) 0.059(2) Uani 1 1 d . U . . .
O6 O 0.9262(3) 0.2020(3) 0.4790(7) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.2471(6) 0.0713(5) 0.0157(15) 0.151(7) Uani 1 1 d D . . . .
O5 O 0.1439(16) 0.0670(9) -0.0443(17) 0.36(3) Uani 1 1 d D . . . .
N0AA N 0.1907(8) 0.0658(8) 0.0167(17) 0.141(7) Uani 1 1 d D U . . .
O7 O 0.1726(11) 0.0522(8) 0.1142(14) 0.190(8) Uani 1 1 d D U . . .
O2AA O 0.4456(5) 0.2040(4) 0.1480(10) 0.100(4) Uani 1 1 d . . . . .
O3AA O 0.4722(4) 0.2779(5) -0.0089(10) 0.106(4) Uani 1 1 d . . . . .
Cl1 Cl 0.98277(16) 0.98277(16) 0.0000 0.115(3) Uani 1 2 d S T P . .
O6AA O 0.4568(9) 0.4013(11) 0.045(2) 0.103(7) Uani 0.5 1 d . U P A -1
O7AA O 0.0500(15) 0.0331(17) 0.153(3) 0.187(17) Uani 0.5 1 d . . P . .
O1 O 0.3406(14) 0.1153(13) 0.126(2) 0.153(14) Uani 0.5 1 d . . P . .
O2 O 0.5195(12) 0.3888(13) -0.009(2) 0.245(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.34(2) . ?
C1 C2 1.361(14) . ?
C1 H 0.9300 . ?
C2 C3 1.377(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(15) . ?
C3 C6 1.501(12) . ?
C4 C5 1.388(17) . ?
C4 H4 0.9300 . ?
C5 N1 1.33(2) . ?
C5 H5 0.9300 . ?
C6 C10 1.377(13) . ?
C6 C7 1.394(12) . ?
C7 C8 1.370(12) . ?
C7 H7 0.9300 . ?
C8 N2 1.352(11) . ?
C8 H8 0.9300 . ?
C9 N2 1.345(10) . ?
C9 C10 1.390(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N2 1.487(10) . ?
C11 C12 1.506(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.536(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C13 1.50(2) 8_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O4AA 1.240(10) . ?
C14 N4 1.331(12) . ?
C14 N3 1.384(11) . ?
C15 N3 1.443(12) . ?
C15 N5 1.451(11) 8_665 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.449(9) . ?
C16 N3 1.457(11) . ?
C16 C17 1.518(13) . ?
C16 H16 0.9800 . ?
C17 N4 1.439(11) . ?
C17 N6 1.472(10) . ?
C17 H17 0.9800 . ?
C18 O5AA 1.240(10) . ?
C18 N5 1.351(11) . ?
C18 N6 1.372(11) . ?
C19 N7 1.436(12) . ?
C19 N4 1.450(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N7 1.455(13) . ?
C20 N9 1.466(11) . ?
C20 C23 1.587(15) . ?
C20 H20 0.9800 . ?
C21 N9 1.437(13) . ?
C21 N6 1.442(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O3 1.222(12) . ?
C22 N7 1.367(15) . ?
C22 N8 1.380(12) . ?
C23 N8 1.405(16) . ?
C23 N10 1.455(12) . ?
C23 H23 0.9800 . ?
C24 O0AA 1.229(11) . ?
C24 N9 1.359(13) . ?
C24 N10 1.370(13) . ?
C25 N8 1.431(15) . ?
C25 N11 1.476(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N11 1.460(13) . ?
C26 N13 1.463(14) . ?
C26 C29 1.555(19) . ?
C26 H26 0.9800 . ?
C27 N13 1.436(16) . ?
C27 N10 1.452(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O1AA 1.233(13) . ?
C28 N11 1.317(16) . ?
C28 N12 1.388(13) . ?
C29 N12 1.424(16) . ?
C29 N14 1.468(12) . ?
C29 H1AA 0.9800 . ?
C30 O6 1.234(12) . ?
C30 N14 1.342(16) . ?
C30 N13 1.381(14) . ?
C34 N12 1.436(17) 8_665 ?
C34 N14 1.442(15) . ?
C34 H2AA 0.9700 . ?
C34 H3AA 0.9700 . ?
N5 C15 1.451(11) 8_665 ?
N12 C34 1.436(17) 8_665 ?
O4 N0AA 1.314(18) . ?
O5 N0AA 1.34(2) . ?
N0AA O7 1.380(19) . ?
O6AA O2 1.64(3) . ?

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
N1 C1 C2 123.5(15) . . ?
N1 C1 H 118.2 . . ?
C2 C1 H 118.2 . . ?
C1 C2 C3 120.8(13) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.7(10) . . ?
C2 C3 C6 122.7(10) . . ?
C4 C3 C6 120.6(10) . . ?
C5 C4 C3 118.5(13) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.3(14) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C10 C6 C7 117.4(8) . . ?
C10 C6 C3 122.6(8) . . ?
C7 C6 C3 119.9(8) . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N2 C8 C7 120.6(8) . . ?
N2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N2 C9 C10 119.9(7) . . ?
N2 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C6 C10 C9 120.9(8) . . ?
C6 C10 H10 119.6 . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C12 112.4(8) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.4(8) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C13 C12 114.4(11) 8_665 . ?
C13 C13 H13A 108.7 8_665 . ?
C12 C13 H13A 108.7 . . ?
C13 C13 H13B 108.7 8_665 . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O4AA C14 N4 127.6(8) . . ?
O4AA C14 N3 124.3(8) . . ?
N4 C14 N3 108.1(7) . . ?
N3 C15 N5 113.4(7) . 8_665 ?
N3 C15 H15A 108.9 . . ?
N5 C15 H15A 108.9 8_665 . ?
N3 C15 H15B 108.9 . . ?
N5 C15 H15B 108.9 8_665 . ?
H15A C15 H15B 107.7 . . ?
N5 C16 N3 114.6(7) . . ?
N5 C16 C17 104.0(6) . . ?
N3 C16 C17 102.8(6) . . ?
N5 C16 H16 111.6 . . ?
N3 C16 H16 111.6 . . ?
C17 C16 H16 111.6 . . ?
N4 C17 N6 115.4(7) . . ?
N4 C17 C16 104.2(7) . . ?
N6 C17 C16 103.9(7) . . ?
N4 C17 H17 111.0 . . ?
N6 C17 H17 111.0 . . ?
C16 C17 H17 111.0 . . ?
O5AA C18 N5 125.8(8) . . ?
O5AA C18 N6 124.6(8) . . ?
N5 C18 N6 109.6(7) . . ?
N7 C19 N4 113.3(8) . . ?
N7 C19 H19A 108.9 . . ?
N4 C19 H19A 108.9 . . ?
N7 C19 H19B 108.9 . . ?
N4 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N7 C20 N9 114.5(8) . . ?
N7 C20 C23 102.1(9) . . ?
N9 C20 C23 102.6(8) . . ?
N7 C20 H20 112.3 . . ?
N9 C20 H20 112.3 . . ?
C23 C20 H20 112.3 . . ?
N9 C21 N6 114.4(8) . . ?
N9 C21 H21A 108.7 . . ?
N6 C21 H21A 108.7 . . ?
N9 C21 H21B 108.7 . . ?
N6 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
O3 C22 N7 125.1(9) . . ?
O3 C22 N8 126.6(11) . . ?
N7 C22 N8 108.2(9) . . ?
N8 C23 N10 117.5(10) . . ?
N8 C23 C20 103.2(8) . . ?
N10 C23 C20 101.4(8) . . ?
N8 C23 H23 111.3 . . ?
N10 C23 H23 111.3 . . ?
C20 C23 H23 111.3 . . ?
O0AA C24 N9 125.4(10) . . ?
O0AA C24 N10 125.8(9) . . ?
N9 C24 N10 108.8(8) . . ?
N8 C25 N11 114.0(8) . . ?
N8 C25 H25A 108.8 . . ?
N11 C25 H25A 108.8 . . ?
N8 C25 H25B 108.8 . . ?
N11 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N11 C26 N13 115.2(8) . . ?
N11 C26 C29 102.7(11) . . ?
N13 C26 C29 104.6(8) . . ?
N11 C26 H26 111.3 . . ?
N13 C26 H26 111.3 . . ?
C29 C26 H26 111.3 . . ?
N13 C27 N10 115.3(9) . . ?
N13 C27 H27A 108.4 . . ?
N10 C27 H27A 108.4 . . ?
N13 C27 H27B 108.4 . . ?
N10 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
O1AA C28 N11 126.7(10) . . ?
O1AA C28 N12 123.4(12) . . ?
N11 C28 N12 109.9(10) . . ?
N12 C29 N14 115.6(9) . . ?
N12 C29 C26 103.7(8) . . ?
N14 C29 C26 101.7(9) . . ?
N12 C29 H1AA 111.7 . . ?
N14 C29 H1AA 111.7 . . ?
C26 C29 H1AA 111.7 . . ?
O6 C30 N14 125.7(10) . . ?
O6 C30 N13 124.7(12) . . ?
N14 C30 N13 109.6(9) . . ?
N12 C34 N14 115.7(9) 8_665 . ?
N12 C34 H2AA 108.4 8_665 . ?
N14 C34 H2AA 108.4 . . ?
N12 C34 H3AA 108.4 8_665 . ?
N14 C34 H3AA 108.4 . . ?
H2AA C34 H3AA 107.4 . . ?
C5 N1 C1 116.2(11) . . ?
C9 N2 C8 120.5(7) . . ?
C9 N2 C11 119.4(7) . . ?
C8 N2 C11 119.8(7) . . ?
C14 N3 C15 123.1(7) . . ?
C14 N3 C16 111.4(7) . . ?
C15 N3 C16 124.4(7) . . ?
C14 N4 C17 113.1(7) . . ?
C14 N4 C19 123.4(8) . . ?
C17 N4 C19 123.4(8) . . ?
C18 N5 C16 111.9(7) . . ?
C18 N5 C15 123.3(7) . 8_665 ?
C16 N5 C15 122.6(7) . 8_665 ?
C18 N6 C21 122.8(7) . . ?
C18 N6 C17 110.1(7) . . ?
C21 N6 C17 124.0(8) . . ?
C22 N7 C19 123.6(9) . . ?
C22 N7 C20 112.0(8) . . ?
C19 N7 C20 123.8(10) . . ?
C22 N8 C23 112.7(10) . . ?
C22 N8 C25 119.2(9) . . ?
C23 N8 C25 122.6(9) . . ?
C24 N9 C21 123.0(8) . . ?
C24 N9 C20 112.0(8) . . ?
C21 N9 C20 123.6(8) . . ?
C24 N10 C27 122.3(8) . . ?
C24 N10 C23 113.3(8) . . ?
C27 N10 C23 123.9(8) . . ?
C28 N11 C26 112.2(10) . . ?
C28 N11 C25 123.7(9) . . ?
C26 N11 C25 123.2(11) . . ?
C28 N12 C29 111.3(11) . . ?
C28 N12 C34 124.5(10) . 8_665 ?
C29 N12 C34 123.9(9) . 8_665 ?
C30 N13 C27 124.1(9) . . ?
C30 N13 C26 110.3(10) . . ?
C27 N13 C26 124.1(9) . . ?
C30 N14 C34 122.9(9) . . ?
C30 N14 C29 112.9(10) . . ?
C34 N14 C29 121.8(10) . . ?
O4 N0AA O5 142(2) . . ?
O4 N0AA O7 109(2) . . ?
O5 N0AA O7 108.0(17) . . ?

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
N1 C1 C2 C3 0.9(19) . . . . ?
C1 C2 C3 C4 -2.6(15) . . . . ?
C1 C2 C3 C6 178.1(9) . . . . ?
C2 C3 C4 C5 2.7(15) . . . . ?
C6 C3 C4 C5 -177.9(9) . . . . ?
C3 C4 C5 N1 -1.4(18) . . . . ?
C2 C3 C6 C10 -176.7(9) . . . . ?
C4 C3 C6 C10 4.0(14) . . . . ?
C2 C3 C6 C7 4.1(14) . . . . ?
C4 C3 C6 C7 -175.2(9) . . . . ?
C10 C6 C7 C8 -1.8(13) . . . . ?
C3 C6 C7 C8 177.4(9) . . . . ?
C6 C7 C8 N2 0.9(15) . . . . ?
C7 C6 C10 C9 3.4(14) . . . . ?
C3 C6 C10 C9 -175.8(8) . . . . ?
N2 C9 C10 C6 -4.2(14) . . . . ?
N2 C11 C12 C13 -173.7(7) . . . . ?
C11 C12 C13 C13 -167.4(5) . . . 8_665 ?
N5 C16 C17 N4 -124.5(7) . . . . ?
N3 C16 C17 N4 -4.7(8) . . . . ?
N5 C16 C17 N6 -3.3(8) . . . . ?
N3 C16 C17 N6 116.5(7) . . . . ?
N7 C20 C23 N8 9.4(9) . . . . ?
N9 C20 C23 N8 -109.5(8) . . . . ?
N7 C20 C23 N10 131.4(9) . . . . ?
N9 C20 C23 N10 12.6(12) . . . . ?
N11 C26 C29 N12 -3.4(9) . . . . ?
N13 C26 C29 N12 -124.1(8) . . . . ?
N11 C26 C29 N14 116.9(8) . . . . ?
N13 C26 C29 N14 -3.7(10) . . . . ?
C4 C5 N1 C1 -0.4(19) . . . . ?
C2 C1 N1 C5 1(2) . . . . ?
C10 C9 N2 C8 3.3(14) . . . . ?
C10 C9 N2 C11 177.4(9) . . . . ?
C7 C8 N2 C9 -1.7(15) . . . . ?
C7 C8 N2 C11 -175.8(9) . . . . ?
C12 C11 N2 C9 70.9(11) . . . . ?
C12 C11 N2 C8 -114.9(9) . . . . ?
O4AA C14 N3 C15 3.6(12) . . . . ?
N4 C14 N3 C15 -174.1(7) . . . . ?
O4AA C14 N3 C16 171.7(7) . . . . ?
N4 C14 N3 C16 -6.0(9) . . . . ?
N5 C15 N3 C14 -112.8(8) 8_665 . . . ?
N5 C15 N3 C16 80.7(9) 8_665 . . . ?
N5 C16 N3 C14 118.9(7) . . . . ?
C17 C16 N3 C14 6.6(8) . . . . ?
N5 C16 N3 C15 -73.2(10) . . . . ?
C17 C16 N3 C15 174.6(7) . . . . ?
O4AA C14 N4 C17 -175.0(8) . . . . ?
N3 C14 N4 C17 2.7(9) . . . . ?
O4AA C14 N4 C19 2.7(14) . . . . ?
N3 C14 N4 C19 -179.6(8) . . . . ?
N6 C17 N4 C14 -111.7(9) . . . . ?
C16 C17 N4 C14 1.5(9) . . . . ?
N6 C17 N4 C19 70.6(11) . . . . ?
C16 C17 N4 C19 -176.2(8) . . . . ?
N7 C19 N4 C14 99.4(10) . . . . ?
N7 C19 N4 C17 -83.1(12) . . . . ?
O5AA C18 N5 C16 -172.9(8) . . . . ?
N6 C18 N5 C16 5.6(10) . . . . ?
O5AA C18 N5 C15 -9.4(14) . . . 8_665 ?
N6 C18 N5 C15 169.0(7) . . . 8_665 ?
N3 C16 N5 C18 -112.7(8) . . . . ?
C17 C16 N5 C18 -1.2(9) . . . . ?
N3 C16 N5 C15 83.8(10) . . . 8_665 ?
C17 C16 N5 C15 -164.7(8) . . . 8_665 ?
O5AA C18 N6 C21 9.7(13) . . . . ?
N5 C18 N6 C21 -168.8(8) . . . . ?
O5AA C18 N6 C17 170.7(8) . . . . ?
N5 C18 N6 C17 -7.8(10) . . . . ?
N9 C21 N6 C18 -110.1(9) . . . . ?
N9 C21 N6 C17 91.6(10) . . . . ?
N4 C17 N6 C18 120.1(9) . . . . ?
C16 C17 N6 C18 6.8(9) . . . . ?
N4 C17 N6 C21 -79.2(11) . . . . ?
C16 C17 N6 C21 167.4(8) . . . . ?
O3 C22 N7 C19 3.5(15) . . . . ?
N8 C22 N7 C19 -176.8(8) . . . . ?
O3 C22 N7 C20 174.5(9) . . . . ?
N8 C22 N7 C20 -5.9(10) . . . . ?
N4 C19 N7 C22 -95.7(11) . . . . ?
N4 C19 N7 C20 94.3(11) . . . . ?
N9 C20 N7 C22 107.7(10) . . . . ?
C23 C20 N7 C22 -2.3(10) . . . . ?
N9 C20 N7 C19 -81.3(12) . . . . ?
C23 C20 N7 C19 168.6(8) . . . . ?
O3 C22 N8 C23 -167.4(9) . . . . ?
N7 C22 N8 C23 13.0(11) . . . . ?
O3 C22 N8 C25 -12.8(15) . . . . ?
N7 C22 N8 C25 167.6(9) . . . . ?
N10 C23 N8 C22 -124.4(9) . . . . ?
C20 C23 N8 C22 -13.8(10) . . . . ?
N10 C23 N8 C25 82.0(11) . . . . ?
C20 C23 N8 C25 -167.4(8) . . . . ?
N11 C25 N8 C22 116.1(10) . . . . ?
N11 C25 N8 C23 -91.9(12) . . . . ?
O0AA C24 N9 C21 -3.1(18) . . . . ?
N10 C24 N9 C21 174.6(10) . . . . ?
O0AA C24 N9 C20 -170.2(11) . . . . ?
N10 C24 N9 C20 7.5(13) . . . . ?
N6 C21 N9 C24 112.2(11) . . . . ?
N6 C21 N9 C20 -82.1(12) . . . . ?
N7 C20 N9 C24 -122.6(10) . . . . ?
C23 C20 N9 C24 -12.8(12) . . . . ?
N7 C20 N9 C21 70.4(14) . . . . ?
C23 C20 N9 C21 -179.8(9) . . . . ?
O0AA C24 N10 C27 -7(2) . . . . ?
N9 C24 N10 C27 175.1(11) . . . . ?
O0AA C24 N10 C23 179.7(12) . . . . ?
N9 C24 N10 C23 2.0(15) . . . . ?
N13 C27 N10 C24 -94.0(14) . . . . ?
N13 C27 N10 C23 78.3(13) . . . . ?
N8 C23 N10 C24 102.1(12) . . . . ?
C20 C23 N10 C24 -9.5(14) . . . . ?
N8 C23 N10 C27 -70.8(14) . . . . ?
C20 C23 N10 C27 177.6(11) . . . . ?
O1AA C28 N11 C26 173.1(9) . . . . ?
N12 C28 N11 C26 -5.7(11) . . . . ?
O1AA C28 N11 C25 3.5(16) . . . . ?
N12 C28 N11 C25 -175.3(8) . . . . ?
N13 C26 N11 C28 118.8(12) . . . . ?
C29 C26 N11 C28 5.7(10) . . . . ?
N13 C26 N11 C25 -71.6(13) . . . . ?
C29 C26 N11 C25 175.3(8) . . . . ?
N8 C25 N11 C28 -109.1(11) . . . . ?
N8 C25 N11 C26 82.5(12) . . . . ?
O1AA C28 N12 C29 -175.7(8) . . . . ?
N11 C28 N12 C29 3.2(11) . . . . ?
O1AA C28 N12 C34 -2.5(14) . . . 8_665 ?
N11 C28 N12 C34 176.4(8) . . . 8_665 ?
N14 C29 N12 C28 -110.0(11) . . . . ?
C26 C29 N12 C28 0.4(10) . . . . ?
N14 C29 N12 C34 76.8(12) . . . 8_665 ?
C26 C29 N12 C34 -172.8(8) . . . 8_665 ?
O6 C30 N13 C27 -5.3(14) . . . . ?
N14 C30 N13 C27 173.6(8) . . . . ?
O6 C30 N13 C26 -171.7(9) . . . . ?
N14 C30 N13 C26 7.1(11) . . . . ?
N10 C27 N13 C30 106.3(10) . . . . ?
N10 C27 N13 C26 -89.0(11) . . . . ?
N11 C26 N13 C30 -113.6(11) . . . . ?
C29 C26 N13 C30 -1.7(10) . . . . ?
N11 C26 N13 C27 79.9(14) . . . . ?
C29 C26 N13 C27 -168.1(8) . . . . ?
O6 C30 N14 C34 6.0(15) . . . . ?
N13 C30 N14 C34 -172.8(9) . . . . ?
O6 C30 N14 C29 168.7(9) . . . . ?
N13 C30 N14 C29 -10.1(11) . . . . ?
N12 C34 N14 C30 -112.7(11) 8_665 . . . ?
N12 C34 N14 C29 86.1(11) 8_665 . . . ?
N12 C29 N14 C30 120.0(11) . . . . ?
C26 C29 N14 C30 8.5(10) . . . . ?
N12 C29 N14 C34 -77.1(12) . . . . ?
C26 C29 N14 C34 171.4(10) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_02
_database_code_depnum_ccdc_archive 'CCDC 1483151'
_audit_update_record             
;
2016-08-17 deposited with the CCDC.
2016-08-24 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            'C99.50 H112.50 N56 O41'
_chemical_formula_weight         2748.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.597(2)
_cell_length_b                   27.378(2)
_cell_length_c                   19.9414(15)
_cell_angle_alpha                90
_cell_angle_beta                 124.6390(10)
_cell_angle_gamma                90
_cell_volume                     12845.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9281
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.01

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             5718
_exptl_transmission_factor_min   0.6898
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            41095
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_full        25.032
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11485
_reflns_number_gt                7988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The abnormal anisotropic displacement parameters for these atoms of O20, O20A, O26, O26A, C47, C56, C57,
N30, O18, O20A, O20B, O26A, O26B were treated by the command of isor delu simu 0.01 or 0.0001. 
 Restrained distances
 O16-O17A ∼ O16-O17B∼ O16-O15A∼ O16-O15B∼ O15A-O17A∼ O15B-O17B
 with sigma of 0.01
 O18-O20A ∼ O18-O20B ∼ O18-O26A∼ O18-O26B∼ O20A-O26A∼ O20B-O26B
 with sigma of 0.01
The disordered solvent molecules were treated by Platon Squeeze program. 
??
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (Version =  30715)
# 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 0.000 0.000 0.500 239 65 ' '
2 0.500 0.000 0.550 636 193 ' '
3 0.250 0.250 0.500 142 32 ' '
4 0.750 0.250 0.500 142 32 ' '
5 0.500 0.500 0.500 239 65 ' '
6 0.000 0.500 0.495 636 193 ' '
7 0.250 0.750 0.500 142 32 ' '
8 0.750 0.750 0.500 142 32 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²+19.7049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11485
_refine_ls_number_parameters     923
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2553
_refine_ls_wR_factor_gt          0.2379
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      8.855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4039(2) 0.0000 1.2067(4) 0.067(2) Uani 1 2 d S T P . .
C2 C 0.43165(19) 0.0281(3) 1.1226(3) 0.088(2) Uani 1 1 d . . . . .
H2 H 0.4701 0.0410 1.1472 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3785(2) 0.0000 0.9901(4) 0.0466(13) Uani 1 2 d S T P . .
C4 C 0.4060(3) 0.0900(3) 1.1952(3) 0.095(2) Uani 1 1 d . . . . .
H4A H 0.4087 0.0890 1.2459 0.114 Uiso 1 1 calc R U . . .
H4B H 0.4379 0.1089 1.2046 0.114 Uiso 1 1 calc R U . . .
C5 C 0.3864(3) 0.0888(2) 1.0056(3) 0.0840(19) Uani 1 1 d . . . . .
H5A H 0.3783 0.0872 0.9514 0.101 Uiso 1 1 calc R U . . .
H5B H 0.4211 0.1074 1.0398 0.101 Uiso 1 1 calc R U . . .
C6 C 0.3476(3) 0.1428(2) 1.0689(3) 0.0829(15) Uani 1 1 d . U . . .
H6 H 0.3784 0.1666 1.0888 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3116(2) 0.12306(18) 1.1452(3) 0.0656(14) Uani 1 1 d . . . . .
C8 C 0.2898(3) 0.16835(18) 1.0311(3) 0.0784(15) Uani 1 1 d . U . . .
H8 H 0.2941 0.2039 1.0365 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2904(3) 0.12510(17) 0.9297(4) 0.0735(17) Uani 1 1 d . . . . .
C10 C 0.2235(3) 0.17207(15) 1.0768(3) 0.0695(16) Uani 1 1 d . . . . .
H10A H 0.2297 0.1673 1.1294 0.083 Uiso 1 1 calc R U . . .
H10B H 0.2241 0.2069 1.0686 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1371(3) 0.16928(15) 0.9318(3) 0.0738(17) Uani 1 1 d . . . . .
H11 H 0.1331 0.2049 0.9275 0.089 Uiso 1 1 calc R U . . .
C12 C 0.2035(4) 0.17251(17) 0.8840(4) 0.086(2) Uani 1 1 d . . . . .
H12A H 0.1971 0.1670 0.8314 0.104 Uiso 1 1 calc R U . . .
H12B H 0.2032 0.2075 0.8914 0.104 Uiso 1 1 calc R U . . .
C13 C 0.1382(2) 0.12493(13) 1.0329(3) 0.0462(10) Uani 1 1 d . . . . .
C14 C 0.0797(3) 0.14403(16) 0.8945(3) 0.0682(16) Uani 1 1 d . . . . .
H14 H 0.0490 0.1679 0.8751 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1165(2) 0.12322(14) 0.8191(3) 0.0618(14) Uani 1 1 d . . . . .
C16 C 0.0427(2) 0.0893(2) 0.9590(3) 0.0707(15) Uani 1 1 d . . . . .
H16A H 0.0077 0.1076 0.9251 0.085 Uiso 1 1 calc R U . . .
H16B H 0.0515 0.0884 1.0136 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0219(2) 0.08936(17) 0.7697(3) 0.0669(15) Uani 1 1 d . . . . .
H17A H 0.0187 0.0874 0.7187 0.080 Uiso 1 1 calc R U . . .
H17B H -0.0107 0.1075 0.7595 0.080 Uiso 1 1 calc R U . . .
C18 C -0.00250(16) 0.02803(19) 0.8430(2) 0.0596(12) Uani 1 1 d . . . . .
H18 H -0.0410 0.0409 0.8178 0.071 Uiso 1 1 calc R U . . .
C19 C 0.02709(19) 0.0000 0.7617(3) 0.0372(11) Uani 1 2 d S T P . .
C20 C 0.0512(2) 0.0000 0.9776(3) 0.0553(17) Uani 1 2 d S T P . .
C21 C 0.42922(18) 0.23823(15) 0.7951(3) 0.0527(10) Uani 1 1 d . . . . .
H21 H 0.4579 0.2351 0.8538 0.063 Uiso 1 1 calc DR U . . .
C22 C 0.45674(17) 0.23666(14) 0.7477(2) 0.0465(9) Uani 1 1 d . . . . .
H22 H 0.4982 0.2337 0.7843 0.056 Uiso 1 1 calc R U . . .
C23 C 0.39535(18) 0.17031(14) 0.7102(2) 0.0476(9) Uani 1 1 d . . . . .
C24 C 0.41038(15) 0.31125(13) 0.7248(2) 0.0451(9) Uani 1 1 d . . . . .
C25 C 0.45838(15) 0.30084(12) 0.6550(2) 0.0414(9) Uani 1 1 d . . . . .
H25A H 0.4555 0.3362 0.6525 0.050 Uiso 1 1 calc R U . . .
H25B H 0.4981 0.2925 0.6817 0.050 Uiso 1 1 calc R U . . .
C26 C 0.44232(16) 0.23720(12) 0.5516(2) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.4831 0.2361 0.5747 0.047 Uiso 1 1 calc R U . . .
C27 C 0.45024(18) 0.17284(13) 0.6499(3) 0.0455(9) Uani 1 1 d . . . . .
H27A H 0.4431 0.1380 0.6452 0.055 Uiso 1 1 calc R U . . .
H27B H 0.4910 0.1775 0.6795 0.055 Uiso 1 1 calc R U . . .
C28 C 0.39302(15) 0.31134(12) 0.5065(2) 0.0399(8) Uani 1 1 d . . . . .
C29 C 0.40650(16) 0.23873(12) 0.4583(2) 0.0396(8) Uani 1 1 d . . . . .
H29 H 0.4303 0.2360 0.4375 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38155(16) 0.16951(12) 0.5002(2) 0.0394(8) Uani 1 1 d . . . . .
C31 C 0.34670(18) 0.30729(13) 0.3580(3) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.3649 0.2981 0.3310 0.059 Uiso 1 1 calc R U . . .
H31B H 0.3484 0.3426 0.3631 0.059 Uiso 1 1 calc R U . . .
C32 C 0.33266(17) 0.17938(12) 0.3513(2) 0.0424(9) Uani 1 1 d . . . . .
H32A H 0.3520 0.1843 0.3246 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3269 0.1445 0.3523 0.051 Uiso 1 1 calc R U . . .
C33 C 0.26795(17) 0.24819(12) 0.2595(2) 0.0435(9) Uani 1 1 d . . . . .
H33 H 0.2817 0.2460 0.2244 0.052 Uiso 1 1 calc R U . . .
C34 C 0.24440(18) 0.32206(13) 0.2923(2) 0.0459(9) Uani 1 1 d . . . . .
C35 C 0.20207(18) 0.25325(14) 0.2085(3) 0.0499(10) Uani 1 1 d . . . . .
H35 H 0.1859 0.2548 0.1500 0.060 Uiso 1 1 calc R U . . .
C36 C 0.22853(18) 0.18055(14) 0.2819(3) 0.0456(10) Uani 1 1 d . . . . .
C37 C 0.12571(19) 0.19470(16) 0.1881(3) 0.0587(12) Uani 1 1 d . . . . .
H37A H 0.1246 0.1593 0.1896 0.070 Uiso 1 1 calc R U . . .
H37B H 0.1046 0.2045 0.1313 0.070 Uiso 1 1 calc R U . . .
C38 C 0.13919(19) 0.32140(15) 0.2021(2) 0.0510(10) Uani 1 1 d . . . . .
H38A H 0.1441 0.3564 0.2103 0.061 Uiso 1 1 calc R U . . .
H38B H 0.1161 0.3154 0.1438 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2010(2) 0.45735(17) 0.3908(3) 0.0574(12) Uani 1 1 d . . . . .
H39 H 0.2004 0.4282 0.3665 0.069 Uiso 1 1 calc R U . . .
C40 C 0.20215(19) 0.45679(15) 0.4609(3) 0.0516(10) Uani 1 1 d . . . . .
H40 H 0.2018 0.4271 0.4833 0.062 Uiso 1 1 calc R U . . .
C41 C 0.20380(19) 0.5000 0.4978(3) 0.0340(11) Uani 1 2 d S T P . .
C42 C 0.20800(19) 0.5000 0.5754(3) 0.0346(11) Uani 1 2 d S T P . .
C43 C 0.2123(3) 0.45741(15) 0.6149(3) 0.0797(18) Uani 1 1 d . . . . .
H43 H 0.2122 0.4275 0.5927 0.096 Uiso 1 1 calc R U . . .
C44 C 0.2168(3) 0.45911(17) 0.6871(3) 0.0830(19) Uani 1 1 d . . . . .
H44 H 0.2184 0.4299 0.7121 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2281(2) 0.5000 0.8029(3) 0.0432(12) Uani 1 2 d S T P . .
H45A H 0.2104 0.5287 0.8079 0.052 Uiso 0.5 1 calc R U P . .
H45B H 0.2104 0.4713 0.8079 0.052 Uiso 0.5 1 calc R U P . .
C46 C 0.2876(3) 0.5000 0.8669(4) 0.076(2) Uani 1 2 d S T P B .
H46A H 0.3052 0.5286 0.8615 0.091 Uiso 0.5 1 calc R U P . .
H46B H 0.3052 0.4714 0.8615 0.091 Uiso 0.5 1 calc R U P . .
C47 C 0.2983(6) 0.5000 0.9505(8) 0.137(4) Uiso 1 2 d DS . P . .
H47A H 0.3392 0.4980 0.9895 0.164 Uiso 0.5 1 calc R U P A -1
H48A H 0.2871 0.5320 0.9574 0.164 Uiso 0.5 1 calc R U P A -1
C58 C 0.2774(3) 0.4698(3) 0.9728(5) 0.0483(18) Uiso 0.5 1 d D . P B -1
H58A H 0.2900 0.4768 1.0278 0.072 Uiso 0.5 1 calc R U P B -1
H58B H 0.2367 0.4718 0.9377 0.072 Uiso 0.5 1 calc R U P B -1
H58C H 0.2893 0.4375 0.9701 0.072 Uiso 0.5 1 calc R U P B -1
C48 C 0.14516(15) 0.04270(13) 0.3643(2) 0.0363(8) Uani 1 1 d . . . . .
H48 H 0.1445 0.0719 0.3399 0.044 Uiso 1 1 calc R U . . .
C49 C 0.14586(15) 0.04362(12) 0.4335(2) 0.0355(8) Uani 1 1 d . . . . .
H49 H 0.1453 0.0734 0.4555 0.043 Uiso 1 1 calc R U . . .
C50 C 0.14738(19) 0.0000 0.4712(3) 0.0298(10) Uani 1 2 d S T P . .
C51 C 0.15133(19) 0.0000 0.5486(3) 0.0285(10) Uani 1 2 d S T P . .
C52 C 0.1545(2) 0.04288(14) 0.5871(3) 0.0633(14) Uani 1 1 d . . . . .
H52 H 0.1550 0.0727 0.5651 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1570(3) 0.04153(14) 0.6576(3) 0.0672(15) Uani 1 1 d . . . . .
H53 H 0.1582 0.0708 0.6822 0.081 Uiso 1 1 calc R U . . .
C54 C 0.1617(2) 0.0000 0.7692(3) 0.0338(11) Uani 1 2 d S T P D .
H54A H 0.1429 0.0287 0.7717 0.041 Uiso 0.5 1 calc R U P . .
H54B H 0.1429 -0.0287 0.7717 0.041 Uiso 0.5 1 calc R U P . .
N1 N 0.41012(16) 0.0401(2) 1.1724(2) 0.0775(14) Uani 1 1 d . . . . .
N2 N 0.39494(18) 0.04057(17) 1.0373(2) 0.0685(12) Uani 1 1 d . . . . .
N3 N 0.3548(2) 0.11405(16) 1.1352(3) 0.0754(14) Uani 1 1 d . . . . .
N4 N 0.3402(2) 0.11372(16) 1.0017(3) 0.0779(14) Uani 1 1 d . . . . .
N5 N 0.2701(2) 0.14920(13) 1.0780(3) 0.0663(12) Uani 1 1 d . . . . .
N6 N 0.2580(3) 0.15357(15) 0.9463(3) 0.0774(15) Uani 1 1 d . . . . .
N7 N 0.1691(2) 0.15348(11) 1.0153(2) 0.0604(11) Uani 1 1 d . . . . .
N8 N 0.1576(2) 0.15040(12) 0.8843(2) 0.0671(12) Uani 1 1 d . . . . .
N9 N 0.08745(16) 0.11479(12) 0.9613(2) 0.0504(9) Uani 1 1 d . . . . .
N10 N 0.0723(2) 0.11561(13) 0.8273(2) 0.0641(12) Uani 1 1 d . . . . .
N11 N 0.03351(14) 0.04037(17) 0.9285(2) 0.0566(10) Uani 1 1 d . . . . .
N12 N 0.01981(15) 0.04060(13) 0.79531(19) 0.0534(9) Uani 1 1 d . . . . .
N13 N 0.40231(15) 0.28527(12) 0.7756(2) 0.0516(9) Uani 1 1 d . . . . .
N14 N 0.39054(14) 0.19651(11) 0.7639(2) 0.0463(8) Uani 1 1 d . . . . .
N15 N 0.43961(13) 0.28292(11) 0.7042(2) 0.0454(8) Uani 1 1 d . . . . .
N16 N 0.43102(15) 0.19402(11) 0.6964(2) 0.0485(8) Uani 1 1 d . . . . .
N17 N 0.42694(13) 0.28201(10) 0.5734(2) 0.0431(7) Uani 1 1 d . . . . .
N18 N 0.42343(13) 0.19306(10) 0.56916(19) 0.0385(7) Uani 1 1 d . . . . .
N19 N 0.37778(12) 0.28609(10) 0.43809(19) 0.0370(7) Uani 1 1 d . . . . .
N20 N 0.36877(14) 0.19696(10) 0.43436(19) 0.0405(7) Uani 1 1 d . . . . .
N21 N 0.28769(15) 0.29225(11) 0.3079(2) 0.0519(9) Uani 1 1 d . . . . .
N22 N 0.27806(14) 0.20308(11) 0.3042(2) 0.0434(8) Uani 1 1 d . . . . .
N23 N 0.19430(15) 0.29908(11) 0.2373(2) 0.0455(8) Uani 1 1 d . . . . .
N24 N 0.18414(15) 0.21003(12) 0.2281(2) 0.0525(9) Uani 1 1 d . . . . .
N25 N 0.20074(19) 0.5000 0.3581(3) 0.0494(12) Uani 1 2 d S T P . .
N26 N 0.21901(18) 0.5000 0.7217(3) 0.0395(10) Uani 1 2 d S T P . .
N27 N 0.14540(16) 0.0000 0.3316(2) 0.0338(9) Uani 1 2 d S T P . .
N28 N 0.15792(16) 0.0000 0.6919(2) 0.0306(8) Uani 1 2 d S T P . .
N29 N 0.39425(12) 0.23518(11) 0.23017(19) 0.0380(7) Uani 1 1 d D U . . .
N30 N 0.41459(14) 0.22995(11) 0.0159(2) 0.0412(7) Uani 1 1 d D U . . .
O1 O 0.35031(15) 0.0000 0.9142(2) 0.0447(9) Uani 1 2 d S T P . .
O2 O 0.39352(19) 0.0000 1.2574(3) 0.0792(15) Uani 1 2 d S T P . .
O3 O 0.30983(15) 0.10972(12) 1.20180(18) 0.0683(10) Uani 1 1 d . . . . .
O4 O 0.2758(2) 0.11196(11) 0.8620(2) 0.0836(12) Uani 1 1 d . . . . .
O5 O 0.15342(12) 0.11083(10) 1.10038(16) 0.0458(6) Uani 1 1 d . . . . .
O6 O 0.11858(16) 0.10832(10) 0.76320(17) 0.0652(9) Uani 1 1 d . . . . .
O7 O 0.07652(16) 0.0000 1.0515(2) 0.0612(12) Uani 1 2 d S T P . .
O8 O 0.03771(14) 0.0000 0.71113(19) 0.0378(8) Uani 1 2 d S T P . .
O9 O 0.39532(12) 0.35344(9) 0.7021(2) 0.0577(8) Uani 1 1 d . . . . .
O10 O 0.37153(14) 0.13124(10) 0.67946(19) 0.0581(8) Uani 1 1 d . . . . .
O11 O 0.38048(12) 0.35395(9) 0.50834(17) 0.0496(7) Uani 1 1 d . . . . .
O12 O 0.36057(13) 0.13020(9) 0.49763(17) 0.0476(7) Uani 1 1 d . . . . .
O13 O 0.24969(13) 0.36272(8) 0.32111(16) 0.0487(7) Uani 1 1 d . . . . .
O14 O 0.22461(13) 0.14023(10) 0.30486(18) 0.0525(7) Uani 1 1 d . . . . .
O16 O 0.34384(13) 0.22392(13) 0.1913(2) 0.0814(11) Uani 1 1 d D U . . .
O18 O 0.36230(18) 0.22504(14) -0.0155(2) 0.0866(11) Uani 1 1 d D U . . .
O21 O 0.5000 0.3176(2) 0.0000 0.126(3) Uani 1 2 d DS T P . .
H21B H 0.4697 0.3221 0.0046 0.151 Uiso 0.5 1 d DR U P . .
O23 O 0.13684(17) 0.05717(12) 0.2101(2) 0.0717(10) Uani 1 1 d D . . . .
H23A H 0.1166 0.0421 0.1655 0.108 Uiso 1 1 d DR U . . .
H23B H 0.1502 0.0861 0.2189 0.108 Uiso 1 1 d DR U . . .
C55 C 0.2218(3) 0.0000 0.8386(4) 0.0602(17) Uani 1 2 d S T P . .
H55A H 0.2429 0.0229 0.8283 0.072 Uiso 0.5 1 calc R U P C -1
H55B H 0.2379 -0.0323 0.8448 0.072 Uiso 0.5 1 calc R U P C -1
C56 C 0.2275(3) 0.0149(2) 0.9202(4) 0.0402(9) Uani 0.5 1 d . U P D -1
H56A H 0.2671 0.0185 0.9651 0.048 Uiso 0.5 1 calc R U P D -1
H56B H 0.2078 0.0454 0.9130 0.048 Uiso 0.5 1 calc R U P D -1
C57 C 0.2002(3) -0.0267(3) 0.9354(5) 0.0402(9) Uani 0.5 1 d . U P D -1
H57A H 0.2019 -0.0204 0.9841 0.060 Uiso 0.5 1 calc R U P D -1
H57B H 0.1612 -0.0297 0.8900 0.060 Uiso 0.5 1 calc R U P D -1
H57C H 0.2200 -0.0565 0.9417 0.060 Uiso 0.5 1 calc R U P D -1
O22 O 0.1904(2) 0.44605(11) 0.2303(2) 0.0874(13) Uani 1 1 d D . . . .
H22A H 0.2306 0.4586 0.2658 0.131 Uiso 1 1 d DR U . . .
H22B H 0.1613 0.4447 0.2084 0.131 Uiso 1 1 d DR U . . .
O26A O 0.4294(3) 0.2708(2) 0.0092(7) 0.124(3) Uiso 0.677(11) 1 d D U P E 1
O20A O 0.4476(2) 0.1967(2) 0.0567(4) 0.091(2) Uiso 0.677(11) 1 d D U P E 1
O26B O 0.4439(3) 0.2647(3) 0.0517(7) 0.062(3) Uiso 0.323(11) 1 d D U P E 2
O20B O 0.4368(5) 0.1960(5) -0.0025(11) 0.126(6) Uiso 0.323(11) 1 d D U P E 2
O15A O 0.4167(2) 0.2584(2) 0.2942(3) 0.072(2) Uiso 0.541(9) 1 d D U P F 1
O17A O 0.4156(2) 0.2363(2) 0.1909(3) 0.0538(17) Uiso 0.541(9) 1 d D U P F 1
O15B O 0.4251(2) 0.2175(3) 0.2991(4) 0.065(2) Uiso 0.459(9) 1 d D U P F 2
O17B O 0.4140(3) 0.2608(4) 0.2023(6) 0.098(3) Uiso 0.459(9) 1 d D U P F 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
C1 O2 1.206(8) . ?
C1 N1 1.357(6) 6 ?
C1 N1 1.357(6) . ?
C2 N2 1.443(6) . ?
C2 N1 1.473(6) . ?
C2 C2 1.538(14) 6 ?
C2 H2 0.9800 . ?
C3 O1 1.247(7) . ?
C3 N2 1.356(5) 6 ?
C3 N2 1.356(5) . ?
C4 N3 1.420(9) . ?
C4 N1 1.466(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.423(7) . ?
C5 N4 1.451(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.449(7) . ?
C6 N4 1.466(6) . ?
C6 C8 1.542(9) . ?
C6 H6 0.9800 . ?
C7 O3 1.214(5) . ?
C7 N3 1.380(7) . ?
C7 N5 1.383(7) . ?
C8 N5 1.437(5) . ?
C8 N6 1.449(6) . ?
C8 H8 0.9800 . ?
C9 O4 1.219(6) . ?
C9 N4 1.363(8) . ?
C9 N6 1.387(7) . ?
C10 N7 1.420(7) . ?
C10 N5 1.459(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N7 1.437(6) . ?
C11 N8 1.462(6) . ?
C11 C14 1.530(9) . ?
C11 H11 0.9800 . ?
C12 N6 1.429(9) . ?
C12 N8 1.448(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O5 1.218(5) . ?
C13 N7 1.367(5) . ?
C13 N9 1.367(6) . ?
C14 N10 1.458(5) . ?
C14 N9 1.459(5) . ?
C14 H14 0.9800 . ?
C15 O6 1.221(5) . ?
C15 N10 1.377(7) . ?
C15 N8 1.374(7) . ?
C16 N9 1.436(6) . ?
C16 N11 1.433(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N10 1.426(7) . ?
C17 N12 1.443(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N11 1.444(5) . ?
C18 N12 1.456(5) . ?
C18 C18 1.535(11) 6 ?
C18 H18 0.9800 . ?
C19 O8 1.208(6) . ?
C19 N12 1.373(4) 6 ?
C19 N12 1.373(4) . ?
C20 O7 1.219(7) . ?
C20 N11 1.368(5) . ?
C20 N11 1.368(5) 6 ?
C21 N13 1.436(5) . ?
C21 N14 1.460(5) . ?
C21 C22 1.535(6) . ?
C21 H21 0.9800 . ?
C22 N16 1.448(5) . ?
C22 N15 1.454(5) . ?
C22 H22 0.9800 . ?
C23 O10 1.228(5) . ?
C23 N16 1.362(5) . ?
C23 N14 1.360(5) . ?
C24 O9 1.226(5) . ?
C24 N13 1.362(5) . ?
C24 N15 1.363(5) . ?
C25 N17 1.435(5) . ?
C25 N15 1.445(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N18 1.446(4) . ?
C26 N17 1.451(4) . ?
C26 C29 1.532(6) . ?
C26 H26 0.9800 . ?
C27 N16 1.442(5) . ?
C27 N18 1.443(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O11 1.227(4) . ?
C28 N19 1.362(5) . ?
C28 N17 1.376(5) . ?
C29 N20 1.454(4) . ?
C29 N19 1.464(4) . ?
C29 H29 0.9800 . ?
C30 O12 1.219(4) . ?
C30 N18 1.367(5) . ?
C30 N20 1.370(5) . ?
C31 N19 1.436(5) . ?
C31 N21 1.449(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N22 1.440(5) . ?
C32 N20 1.447(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N21 1.444(5) . ?
C33 N22 1.453(5) . ?
C33 C35 1.557(6) . ?
C33 H33 0.9800 . ?
C34 O13 1.222(4) . ?
C34 N21 1.363(5) . ?
C34 N23 1.366(5) . ?
C35 N24 1.430(5) . ?
C35 N23 1.449(5) . ?
C35 H35 0.9800 . ?
C36 O14 1.225(5) . ?
C36 N24 1.365(6) . ?
C36 N22 1.367(5) . ?
C37 N24 1.445(6) . ?
C37 N13 1.458(5) 7_556 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N14 1.443(5) 7_556 ?
C38 N23 1.446(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N25 1.336(5) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9300 . ?
C41 C40 1.380(5) 6_565 ?
C41 C42 1.483(7) . ?
C42 C43 1.372(5) 6_565 ?
C42 C43 1.372(5) . ?
C43 C44 1.371(6) . ?
C43 H43 0.9300 . ?
C44 N26 1.299(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.434(9) . ?
C45 N26 1.486(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.513(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C58 1.242(10) . ?
C47 C58 1.242(10) 6_565 ?
C47 H47A 0.9700 . ?
C47 H48A 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C48 N27 1.341(4) . ?
C48 C49 1.368(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.399(4) . ?
C49 H49 0.9300 . ?
C50 C49 1.399(4) 6 ?
C50 C51 1.482(6) . ?
C51 C52 1.377(4) . ?
C51 C52 1.377(4) 6 ?
C52 C53 1.367(6) . ?
C52 H52 0.9300 . ?
C53 N28 1.320(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.471(8) . ?
C54 N28 1.482(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
N13 C37 1.458(5) 7_556 ?
N14 C38 1.443(5) 7_556 ?
N25 C39 1.336(5) 6_565 ?
N26 C44 1.299(5) 6_565 ?
N27 C48 1.341(4) 6 ?
N28 C53 1.320(4) 6 ?
N29 O17B 1.217(7) . ?
N29 O16 1.226(4) . ?
N29 O15A 1.232(6) . ?
N29 O17A 1.237(5) . ?
N29 O15B 1.235(6) . ?
N30 O26B 1.199(7) . ?
N30 O20A 1.228(6) . ?
N30 O26A 1.229(6) . ?
N30 O18 1.258(5) . ?
N30 O20B 1.292(8) . ?
O21 H21B 0.9292 . ?
O23 H23A 0.8430 . ?
O23 H23B 0.8528 . ?
C55 C56 1.595(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.506(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O22 H22A 1.0085 . ?
O22 H22B 0.6858 . ?

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 C1 N1 126.0(3) . 6 ?
O2 C1 N1 126.0(3) . . ?
N1 C1 N1 107.9(6) 6 . ?
N2 C2 N1 116.1(4) . . ?
N2 C2 C2 103.7(3) . 6 ?
N1 C2 C2 102.9(3) . 6 ?
N2 C2 H2 111.2 . . ?
N1 C2 H2 111.2 . . ?
C2 C2 H2 111.2 6 . ?
O1 C3 N2 125.0(3) . 6 ?
O1 C3 N2 125.0(3) . . ?
N2 C3 N2 110.0(5) 6 . ?
N3 C4 N1 113.4(4) . . ?
N3 C4 H4A 108.9 . . ?
N1 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N2 C5 N4 112.4(4) . . ?
N2 C5 H5A 109.1 . . ?
N4 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
N4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 N4 114.2(4) . . ?
N3 C6 C8 104.4(4) . . ?
N4 C6 C8 104.0(5) . . ?
N3 C6 H6 111.3 . . ?
N4 C6 H6 111.3 . . ?
C8 C6 H6 111.3 . . ?
O3 C7 N3 126.5(6) . . ?
O3 C7 N5 126.1(5) . . ?
N3 C7 N5 107.3(4) . . ?
N5 C8 N6 116.1(4) . . ?
N5 C8 C6 103.0(5) . . ?
N6 C8 C6 103.3(4) . . ?
N5 C8 H8 111.3 . . ?
N6 C8 H8 111.3 . . ?
C6 C8 H8 111.3 . . ?
O4 C9 N4 126.5(6) . . ?
O4 C9 N6 125.1(7) . . ?
N4 C9 N6 108.4(4) . . ?
N7 C10 N5 113.7(3) . . ?
N7 C10 H10A 108.8 . . ?
N5 C10 H10A 108.8 . . ?
N7 C10 H10B 108.8 . . ?
N5 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N7 C11 N8 114.8(4) . . ?
N7 C11 C14 103.1(4) . . ?
N8 C11 C14 103.9(4) . . ?
N7 C11 H11 111.5 . . ?
N8 C11 H11 111.5 . . ?
C14 C11 H11 111.5 . . ?
N6 C12 N8 112.9(4) . . ?
N6 C12 H12A 109.0 . . ?
N8 C12 H12A 109.0 . . ?
N6 C12 H12B 109.0 . . ?
N8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O5 C13 N7 126.0(4) . . ?
O5 C13 N9 126.2(4) . . ?
N7 C13 N9 107.8(3) . . ?
N10 C14 N9 114.4(3) . . ?
N10 C14 C11 104.0(4) . . ?
N9 C14 C11 103.9(4) . . ?
N10 C14 H14 111.3 . . ?
N9 C14 H14 111.3 . . ?
C11 C14 H14 111.3 . . ?
O6 C15 N10 125.6(5) . . ?
O6 C15 N8 125.8(5) . . ?
N10 C15 N8 108.7(4) . . ?
N9 C16 N11 114.4(3) . . ?
N9 C16 H16A 108.7 . . ?
N11 C16 H16A 108.7 . . ?
N9 C16 H16B 108.7 . . ?
N11 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N10 C17 N12 114.0(3) . . ?
N10 C17 H17A 108.7 . . ?
N12 C17 H17A 108.7 . . ?
N10 C17 H17B 108.7 . . ?
N12 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N11 C18 N12 115.7(4) . . ?
N11 C18 C18 103.5(3) . 6 ?
N12 C18 C18 103.7(2) . 6 ?
N11 C18 H18 111.1 . . ?
N12 C18 H18 111.1 . . ?
C18 C18 H18 111.1 6 . ?
O8 C19 N12 126.0(2) . 6 ?
O8 C19 N12 126.0(2) . . ?
N12 C19 N12 108.1(4) 6 . ?
O7 C20 N11 126.1(2) . . ?
O7 C20 N11 126.1(2) . 6 ?
N11 C20 N11 107.8(5) . 6 ?
N13 C21 N14 115.3(3) . . ?
N13 C21 C22 104.0(3) . . ?
N14 C21 C22 104.2(3) . . ?
N13 C21 H21 111.0 . . ?
N14 C21 H21 111.0 . . ?
C22 C21 H21 111.0 . . ?
N16 C22 N15 114.6(3) . . ?
N16 C22 C21 103.0(3) . . ?
N15 C22 C21 103.1(3) . . ?
N16 C22 H22 111.8 . . ?
N15 C22 H22 111.8 . . ?
C21 C22 H22 111.8 . . ?
O10 C23 N16 125.5(4) . . ?
O10 C23 N14 125.2(4) . . ?
N16 C23 N14 109.3(3) . . ?
O9 C24 N13 126.4(4) . . ?
O9 C24 N15 124.9(4) . . ?
N13 C24 N15 108.6(3) . . ?
N17 C25 N15 114.4(3) . . ?
N17 C25 H25A 108.7 . . ?
N15 C25 H25A 108.7 . . ?
N17 C25 H25B 108.7 . . ?
N15 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N18 C26 N17 114.5(3) . . ?
N18 C26 C29 103.5(3) . . ?
N17 C26 C29 103.5(3) . . ?
N18 C26 H26 111.6 . . ?
N17 C26 H26 111.6 . . ?
C29 C26 H26 111.6 . . ?
N16 C27 N18 114.1(3) . . ?
N16 C27 H27A 108.7 . . ?
N18 C27 H27A 108.7 . . ?
N16 C27 H27B 108.7 . . ?
N18 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O11 C28 N19 125.4(4) . . ?
O11 C28 N17 125.7(3) . . ?
N19 C28 N17 108.8(3) . . ?
N20 C29 N19 114.2(3) . . ?
N20 C29 C26 103.7(3) . . ?
N19 C29 C26 104.0(3) . . ?
N20 C29 H29 111.5 . . ?
N19 C29 H29 111.5 . . ?
C26 C29 H29 111.5 . . ?
O12 C30 N18 126.0(4) . . ?
O12 C30 N20 125.9(4) . . ?
N18 C30 N20 108.0(3) . . ?
N19 C31 N21 113.3(3) . . ?
N19 C31 H31A 108.9 . . ?
N21 C31 H31A 108.9 . . ?
N19 C31 H31B 108.9 . . ?
N21 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N22 C32 N20 113.6(3) . . ?
N22 C32 H32A 108.8 . . ?
N20 C32 H32A 108.8 . . ?
N22 C32 H32B 108.8 . . ?
N20 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N21 C33 N22 115.8(3) . . ?
N21 C33 C35 103.3(3) . . ?
N22 C33 C35 102.8(3) . . ?
N21 C33 H33 111.4 . . ?
N22 C33 H33 111.4 . . ?
C35 C33 H33 111.4 . . ?
O13 C34 N21 125.8(4) . . ?
O13 C34 N23 126.2(4) . . ?
N21 C34 N23 108.0(3) . . ?
N24 C35 N23 116.6(3) . . ?
N24 C35 C33 103.6(3) . . ?
N23 C35 C33 102.6(3) . . ?
N24 C35 H35 111.1 . . ?
N23 C35 H35 111.1 . . ?
C33 C35 H35 111.1 . . ?
O14 C36 N24 125.8(4) . . ?
O14 C36 N22 125.7(4) . . ?
N24 C36 N22 108.6(3) . . ?
N24 C37 N13 113.9(3) . 7_556 ?
N24 C37 H37A 108.8 . . ?
N13 C37 H37A 108.8 7_556 . ?
N24 C37 H37B 108.8 . . ?
N13 C37 H37B 108.8 7_556 . ?
H37A C37 H37B 107.7 . . ?
N14 C38 N23 113.5(3) 7_556 . ?
N14 C38 H38A 108.9 7_556 . ?
N23 C38 H38A 108.9 . . ?
N14 C38 H38B 108.9 7_556 . ?
N23 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
N25 C39 C40 119.7(4) . . ?
N25 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C40 118.0(5) 6_565 . ?
C40 C41 C42 121.0(2) 6_565 . ?
C40 C41 C42 121.0(2) . . ?
C43 C42 C43 116.4(5) 6_565 . ?
C43 C42 C41 121.7(3) 6_565 . ?
C43 C42 C41 121.7(3) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
N26 C44 C43 122.4(4) . . ?
N26 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 N26 110.7(4) . . ?
C46 C45 H45A 109.5 . . ?
N26 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
N26 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 112.1(7) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C58 C47 C58 83.4(11) . 6_565 ?
C58 C47 C46 123.9(9) . . ?
C58 C47 C46 123.9(9) 6_565 . ?
C58 C47 H47A 106.4 . . ?
C58 C47 H47A 110.9 6_565 . ?
C46 C47 H47A 106.4 . . ?
C58 C47 H48A 106.4 . . ?
C58 C47 H48A 23.2 6_565 . ?
C46 C47 H48A 106.4 . . ?
H47A C47 H48A 106.4 . . ?
C47 C58 H58A 109.5 . . ?
C47 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C47 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N27 C48 C49 120.3(3) . . ?
N27 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C49 117.3(4) . 6 ?
C49 C50 C51 121.4(2) . . ?
C49 C50 C51 121.3(2) 6 . ?
C52 C51 C52 116.9(5) . 6 ?
C52 C51 C50 121.5(2) . . ?
C52 C51 C50 121.5(2) 6 . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N28 C53 C52 122.0(4) . . ?
N28 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 N28 109.5(4) . . ?
C55 C54 H54A 109.8 . . ?
N28 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
N28 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C1 N1 C4 122.8(4) . . ?
C1 N1 C2 112.6(5) . . ?
C4 N1 C2 123.7(5) . . ?
C3 N2 C5 123.2(4) . . ?
C3 N2 C2 111.0(5) . . ?
C5 N2 C2 124.7(4) . . ?
C7 N3 C4 122.6(4) . . ?
C7 N3 C6 111.2(5) . . ?
C4 N3 C6 124.3(5) . . ?
C9 N4 C5 122.5(4) . . ?
C9 N4 C6 111.1(5) . . ?
C5 N4 C6 123.5(5) . . ?
C7 N5 C8 112.4(5) . . ?
C7 N5 C10 120.7(4) . . ?
C8 N5 C10 121.6(5) . . ?
C9 N6 C12 122.9(4) . . ?
C9 N6 C8 112.0(6) . . ?
C12 N6 C8 124.3(5) . . ?
C13 N7 C10 122.3(4) . . ?
C13 N7 C11 113.1(5) . . ?
C10 N7 C11 123.8(4) . . ?
C15 N8 C12 120.9(4) . . ?
C15 N8 C11 111.2(5) . . ?
C12 N8 C11 123.5(4) . . ?
C13 N9 C16 122.0(3) . . ?
C13 N9 C14 111.3(4) . . ?
C16 N9 C14 124.6(4) . . ?
C15 N10 C17 123.8(4) . . ?
C15 N10 C14 111.4(5) . . ?
C17 N10 C14 124.1(5) . . ?
C20 N11 C16 123.3(3) . . ?
C20 N11 C18 112.4(4) . . ?
C16 N11 C18 123.7(4) . . ?
C19 N12 C17 121.9(3) . . ?
C19 N12 C18 111.8(4) . . ?
C17 N12 C18 124.8(3) . . ?
C24 N13 C21 112.2(3) . . ?
C24 N13 C37 123.2(4) . 7_556 ?
C21 N13 C37 124.4(4) . 7_556 ?
C23 N14 C38 122.8(3) . 7_556 ?
C23 N14 C21 110.9(3) . . ?
C38 N14 C21 124.9(3) 7_556 . ?
C24 N15 C25 122.6(3) . . ?
C24 N15 C22 111.8(3) . . ?
C25 N15 C22 124.9(3) . . ?
C23 N16 C27 122.8(3) . . ?
C23 N16 C22 112.3(3) . . ?
C27 N16 C22 123.6(3) . . ?
C28 N17 C25 122.1(3) . . ?
C28 N17 C26 111.7(3) . . ?
C25 N17 C26 122.8(3) . . ?
C30 N18 C27 123.2(3) . . ?
C30 N18 C26 112.6(3) . . ?
C27 N18 C26 123.8(3) . . ?
C28 N19 C31 123.5(3) . . ?
C28 N19 C29 111.4(3) . . ?
C31 N19 C29 124.0(3) . . ?
C30 N20 C32 122.8(3) . . ?
C30 N20 C29 111.9(3) . . ?
C32 N20 C29 123.4(3) . . ?
C34 N21 C31 122.5(3) . . ?
C34 N21 C33 112.9(3) . . ?
C31 N21 C33 123.9(3) . . ?
C36 N22 C32 123.2(3) . . ?
C36 N22 C33 112.1(3) . . ?
C32 N22 C33 123.2(3) . . ?
C34 N23 C38 123.5(3) . . ?
C34 N23 C35 113.0(3) . . ?
C38 N23 C35 122.9(3) . . ?
C36 N24 C35 112.7(3) . . ?
C36 N24 C37 122.0(4) . . ?
C35 N24 C37 124.8(4) . . ?
C39 N25 C39 121.9(5) . 6_565 ?
C44 N26 C44 119.1(5) 6_565 . ?
C44 N26 C45 120.4(3) 6_565 . ?
C44 N26 C45 120.4(3) . . ?
C48 N27 C48 121.4(4) . 6 ?
C53 N28 C53 119.0(4) . 6 ?
C53 N28 C54 120.5(2) . . ?
C53 N28 C54 120.5(2) 6 . ?
O17B N29 O16 122.8(5) . . ?
O16 N29 O15A 121.2(4) . . ?
O16 N29 O17A 115.5(4) . . ?
O15A N29 O17A 119.4(4) . . ?
O17B N29 O15B 120.8(5) . . ?
O16 N29 O15B 116.4(4) . . ?
O20A N30 O26A 124.3(5) . . ?
O26B N30 O18 127.7(5) . . ?
O20A N30 O18 119.9(4) . . ?
O26A N30 O18 115.4(5) . . ?
O26B N30 O20B 116.8(6) . . ?
O18 N30 O20B 114.8(5) . . ?
H23A O23 H23B 129.0 . . ?
C54 C55 C56 110.2(5) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 104.4(5) . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H22A O22 H22B 161.9 . . ?

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
N3 C6 C8 N5 -2.6(4) . . . . ?
N4 C6 C8 N5 117.4(4) . . . . ?
N3 C6 C8 N6 -123.9(3) . . . . ?
N4 C6 C8 N6 -3.8(4) . . . . ?
N7 C11 C14 N10 -123.0(3) . . . . ?
N8 C11 C14 N10 -2.9(4) . . . . ?
N7 C11 C14 N9 -2.9(4) . . . . ?
N8 C11 C14 N9 117.2(3) . . . . ?
N13 C21 C22 N16 -121.8(3) . . . . ?
N14 C21 C22 N16 -0.7(4) . . . . ?
N13 C21 C22 N15 -2.3(4) . . . . ?
N14 C21 C22 N15 118.8(3) . . . . ?
N18 C26 C29 N20 3.9(3) . . . . ?
N17 C26 C29 N20 -115.9(3) . . . . ?
N18 C26 C29 N19 123.6(3) . . . . ?
N17 C26 C29 N19 3.8(3) . . . . ?
N21 C33 C35 N24 -123.3(3) . . . . ?
N22 C33 C35 N24 -2.4(4) . . . . ?
N21 C33 C35 N23 -1.5(4) . . . . ?
N22 C33 C35 N23 119.4(3) . . . . ?
N25 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C40 2.3(8) . . . 6_565 ?
C39 C40 C41 C42 -176.9(4) . . . . ?
C40 C41 C42 C43 -2.2(7) 6_565 . . 6_565 ?
C40 C41 C42 C43 176.9(5) . . . 6_565 ?
C40 C41 C42 C43 -176.9(5) 6_565 . . . ?
C40 C41 C42 C43 2.2(7) . . . . ?
C43 C42 C43 C44 4.2(11) 6_565 . . . ?
C41 C42 C43 C44 179.2(5) . . . . ?
C42 C43 C44 N26 -2.2(10) . . . . ?
N26 C45 C46 C47 180.000(3) . . . . ?
C45 C46 C47 C58 53.2(10) . . . . ?
C45 C46 C47 C58 -53.2(10) . . . 6_565 ?
N27 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C49 -2.5(7) . . . 6 ?
C48 C49 C50 C51 176.6(4) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
C49 C50 C51 C52 178.1(4) 6 . . . ?
C49 C50 C51 C52 -178.1(4) . . . 6 ?
C49 C50 C51 C52 1.0(7) 6 . . 6 ?
C52 C51 C52 C53 -4.0(10) 6 . . . ?
C50 C51 C52 C53 178.8(5) . . . . ?
C51 C52 C53 N28 1.7(9) . . . . ?
O2 C1 N1 C4 1.4(9) . . . . ?
N1 C1 N1 C4 180.0(4) 6 . . . ?
O2 C1 N1 C2 170.7(5) . . . . ?
N1 C1 N1 C2 -10.7(6) 6 . . . ?
N3 C4 N1 C1 -106.3(6) . . . . ?
N3 C4 N1 C2 85.6(5) . . . . ?
N2 C2 N1 C1 118.9(5) . . . . ?
C2 C2 N1 C1 6.4(4) 6 . . . ?
N2 C2 N1 C4 -71.9(6) . . . . ?
C2 C2 N1 C4 175.6(4) 6 . . . ?
O1 C3 N2 C5 -6.3(8) . . . . ?
N2 C3 N2 C5 176.5(3) 6 . . . ?
O1 C3 N2 C2 -174.3(5) . . . . ?
N2 C3 N2 C2 8.6(6) 6 . . . ?
N4 C5 N2 C3 104.5(5) . . . . ?
N4 C5 N2 C2 -89.1(6) . . . . ?
N1 C2 N2 C3 -117.0(5) . . . . ?
C2 C2 N2 C3 -5.0(4) 6 . . . ?
N1 C2 N2 C5 75.2(6) . . . . ?
C2 C2 N2 C5 -172.8(4) 6 . . . ?
O3 C7 N3 C4 -4.7(7) . . . . ?
N5 C7 N3 C4 176.6(4) . . . . ?
O3 C7 N3 C6 -169.5(4) . . . . ?
N5 C7 N3 C6 11.8(5) . . . . ?
N1 C4 N3 C7 107.6(5) . . . . ?
N1 C4 N3 C6 -89.6(5) . . . . ?
N4 C6 N3 C7 -118.4(5) . . . . ?
C8 C6 N3 C7 -5.5(5) . . . . ?
N4 C6 N3 C4 77.1(7) . . . . ?
C8 C6 N3 C4 -170.0(4) . . . . ?
O4 C9 N4 C5 8.3(7) . . . . ?
N6 C9 N4 C5 -173.1(4) . . . . ?
O4 C9 N4 C6 169.9(4) . . . . ?
N6 C9 N4 C6 -11.5(5) . . . . ?
N2 C5 N4 C9 -111.6(5) . . . . ?
N2 C5 N4 C6 89.1(5) . . . . ?
N3 C6 N4 C9 122.6(5) . . . . ?
C8 C6 N4 C9 9.4(5) . . . . ?
N3 C6 N4 C5 -76.0(6) . . . . ?
C8 C6 N4 C5 170.8(4) . . . . ?
O3 C7 N5 C8 167.4(4) . . . . ?
N3 C7 N5 C8 -13.9(4) . . . . ?
O3 C7 N5 C10 12.6(6) . . . . ?
N3 C7 N5 C10 -168.8(3) . . . . ?
N6 C8 N5 C7 122.2(5) . . . . ?
C6 C8 N5 C7 10.1(4) . . . . ?
N6 C8 N5 C10 -83.2(6) . . . . ?
C6 C8 N5 C10 164.7(4) . . . . ?
N7 C10 N5 C7 -117.4(4) . . . . ?
N7 C10 N5 C8 90.1(4) . . . . ?
O4 C9 N6 C12 -2.3(7) . . . . ?
N4 C9 N6 C12 179.0(4) . . . . ?
O4 C9 N6 C8 -172.5(4) . . . . ?
N4 C9 N6 C8 8.8(5) . . . . ?
N8 C12 N6 C9 111.6(4) . . . . ?
N8 C12 N6 C8 -79.5(5) . . . . ?
N5 C8 N6 C9 -114.6(5) . . . . ?
C6 C8 N6 C9 -2.8(5) . . . . ?
N5 C8 N6 C12 75.4(7) . . . . ?
C6 C8 N6 C12 -172.7(4) . . . . ?
O5 C13 N7 C10 -2.7(6) . . . . ?
N9 C13 N7 C10 177.8(4) . . . . ?
O5 C13 N7 C11 -172.5(3) . . . . ?
N9 C13 N7 C11 8.0(4) . . . . ?
N5 C10 N7 C13 109.0(4) . . . . ?
N5 C10 N7 C11 -82.3(5) . . . . ?
N8 C11 N7 C13 -115.2(5) . . . . ?
C14 C11 N7 C13 -2.9(4) . . . . ?
N8 C11 N7 C10 75.2(5) . . . . ?
C14 C11 N7 C10 -172.5(4) . . . . ?
O6 C15 N8 C12 12.6(6) . . . . ?
N10 C15 N8 C12 -167.2(4) . . . . ?
O6 C15 N8 C11 169.8(4) . . . . ?
N10 C15 N8 C11 -10.0(4) . . . . ?
N6 C12 N8 C15 -116.3(5) . . . . ?
N6 C12 N8 C11 89.3(5) . . . . ?
N7 C11 N8 C15 119.7(5) . . . . ?
C14 C11 N8 C15 7.9(4) . . . . ?
N7 C11 N8 C12 -83.8(6) . . . . ?
C14 C11 N8 C12 164.4(5) . . . . ?
O5 C13 N9 C16 6.5(6) . . . . ?
N7 C13 N9 C16 -173.9(4) . . . . ?
O5 C13 N9 C14 170.5(3) . . . . ?
N7 C13 N9 C14 -9.9(4) . . . . ?
N11 C16 N9 C13 -108.4(4) . . . . ?
N11 C16 N9 C14 89.7(5) . . . . ?
N10 C14 N9 C13 120.6(5) . . . . ?
C11 C14 N9 C13 7.9(4) . . . . ?
N10 C14 N9 C16 -75.9(6) . . . . ?
C11 C14 N9 C16 171.4(4) . . . . ?
O6 C15 N10 C17 -0.9(6) . . . . ?
N8 C15 N10 C17 179.0(3) . . . . ?
O6 C15 N10 C14 -171.9(4) . . . . ?
N8 C15 N10 C14 8.0(4) . . . . ?
N12 C17 N10 C15 103.7(4) . . . . ?
N12 C17 N10 C14 -86.5(4) . . . . ?
N9 C14 N10 C15 -115.5(5) . . . . ?
C11 C14 N10 C15 -2.9(4) . . . . ?
N9 C14 N10 C17 73.5(6) . . . . ?
C11 C14 N10 C17 -173.9(4) . . . . ?
O7 C20 N11 C16 -0.3(7) . . . . ?
N11 C20 N11 C16 177.5(3) 6 . . . ?
O7 C20 N11 C18 -171.5(4) . . . . ?
N11 C20 N11 C18 6.4(5) 6 . . . ?
N9 C16 N11 C20 103.9(5) . . . . ?
N9 C16 N11 C18 -86.0(5) . . . . ?
N12 C18 N11 C20 -116.5(4) . . . . ?
C18 C18 N11 C20 -3.9(3) 6 . . . ?
N12 C18 N11 C16 72.4(5) . . . . ?
C18 C18 N11 C16 -175.0(3) 6 . . . ?
O8 C19 N12 C17 2.8(7) . . . . ?
N12 C19 N12 C17 -176.8(3) 6 . . . ?
O8 C19 N12 C18 169.6(4) . . . . ?
N12 C19 N12 C18 -10.0(5) 6 . . . ?
N10 C17 N12 C19 -106.6(4) . . . . ?
N10 C17 N12 C18 88.4(5) . . . . ?
N11 C18 N12 C19 118.6(4) . . . . ?
C18 C18 N12 C19 6.0(3) 6 . . . ?
N11 C18 N12 C17 -75.1(5) . . . . ?
C18 C18 N12 C17 172.4(4) 6 . . . ?
O9 C24 N13 C21 -175.2(4) . . . . ?
N15 C24 N13 C21 3.2(4) . . . . ?
O9 C24 N13 C37 -0.8(6) . . . 7_556 ?
N15 C24 N13 C37 177.6(3) . . . 7_556 ?
N14 C21 N13 C24 -113.8(4) . . . . ?
C22 C21 N13 C24 -0.4(4) . . . . ?
N14 C21 N13 C37 71.9(5) . . . 7_556 ?
C22 C21 N13 C37 -174.7(3) . . . 7_556 ?
O10 C23 N14 C38 6.6(6) . . . 7_556 ?
N16 C23 N14 C38 -173.0(3) . . . 7_556 ?
O10 C23 N14 C21 173.7(4) . . . . ?
N16 C23 N14 C21 -5.8(5) . . . . ?
N13 C21 N14 C23 117.3(4) . . . . ?
C22 C21 N14 C23 3.9(4) . . . . ?
N13 C21 N14 C38 -75.9(5) . . . 7_556 ?
C22 C21 N14 C38 170.8(3) . . . 7_556 ?
O9 C24 N15 C25 2.7(6) . . . . ?
N13 C24 N15 C25 -175.8(3) . . . . ?
O9 C24 N15 C22 173.6(3) . . . . ?
N13 C24 N15 C22 -4.9(4) . . . . ?
N17 C25 N15 C24 -107.2(4) . . . . ?
N17 C25 N15 C22 83.1(4) . . . . ?
N16 C22 N15 C24 115.6(4) . . . . ?
C21 C22 N15 C24 4.4(4) . . . . ?
N16 C22 N15 C25 -73.7(5) . . . . ?
C21 C22 N15 C25 175.1(3) . . . . ?
O10 C23 N16 C27 -7.1(7) . . . . ?
N14 C23 N16 C27 172.4(3) . . . . ?
O10 C23 N16 C22 -174.2(4) . . . . ?
N14 C23 N16 C22 5.4(5) . . . . ?
N18 C27 N16 C23 105.3(4) . . . . ?
N18 C27 N16 C22 -89.1(5) . . . . ?
N15 C22 N16 C23 -113.9(4) . . . . ?
C21 C22 N16 C23 -2.7(4) . . . . ?
N15 C22 N16 C27 79.2(5) . . . . ?
C21 C22 N16 C27 -169.6(4) . . . . ?
O11 C28 N17 C25 -8.9(6) . . . . ?
N19 C28 N17 C25 168.2(3) . . . . ?
O11 C28 N17 C26 -168.8(3) . . . . ?
N19 C28 N17 C26 8.3(4) . . . . ?
N15 C25 N17 C28 113.4(4) . . . . ?
N15 C25 N17 C26 -88.9(4) . . . . ?
N18 C26 N17 C28 -119.4(4) . . . . ?
C29 C26 N17 C28 -7.4(4) . . . . ?
N18 C26 N17 C25 80.9(4) . . . . ?
C29 C26 N17 C25 -167.1(3) . . . . ?
O12 C30 N18 C27 2.3(5) . . . . ?
N20 C30 N18 C27 -175.5(3) . . . . ?
O12 C30 N18 C26 175.4(3) . . . . ?
N20 C30 N18 C26 -2.4(4) . . . . ?
N16 C27 N18 C30 -103.4(4) . . . . ?
N16 C27 N18 C26 84.3(4) . . . . ?
N17 C26 N18 C30 110.9(4) . . . . ?
C29 C26 N18 C30 -1.1(4) . . . . ?
N17 C26 N18 C27 -76.1(4) . . . . ?
C29 C26 N18 C27 171.9(3) . . . . ?
O11 C28 N19 C31 3.1(6) . . . . ?
N17 C28 N19 C31 -174.1(3) . . . . ?
O11 C28 N19 C29 171.6(3) . . . . ?
N17 C28 N19 C29 -5.5(4) . . . . ?
N21 C31 N19 C28 -105.3(4) . . . . ?
N21 C31 N19 C29 87.6(4) . . . . ?
N20 C29 N19 C28 113.1(3) . . . . ?
C26 C29 N19 C28 0.8(4) . . . . ?
N20 C29 N19 C31 -78.4(4) . . . . ?
C26 C29 N19 C31 169.3(3) . . . . ?
O12 C30 N20 C32 -7.7(6) . . . . ?
N18 C30 N20 C32 170.1(3) . . . . ?
O12 C30 N20 C29 -172.6(3) . . . . ?
N18 C30 N20 C29 5.2(4) . . . . ?
N22 C32 N20 C30 109.4(4) . . . . ?
N22 C32 N20 C29 -87.5(4) . . . . ?
N19 C29 N20 C30 -118.1(3) . . . . ?
C26 C29 N20 C30 -5.7(4) . . . . ?
N19 C29 N20 C32 77.1(4) . . . . ?
C26 C29 N20 C32 -170.4(3) . . . . ?
O13 C34 N21 C31 -4.1(6) . . . . ?
N23 C34 N21 C31 174.1(3) . . . . ?
O13 C34 N21 C33 -175.1(4) . . . . ?
N23 C34 N21 C33 3.1(5) . . . . ?
N19 C31 N21 C34 104.2(4) . . . . ?
N19 C31 N21 C33 -85.8(5) . . . . ?
N22 C33 N21 C34 -112.5(4) . . . . ?
C35 C33 N21 C34 -0.9(4) . . . . ?
N22 C33 N21 C31 76.7(5) . . . . ?
C35 C33 N21 C31 -171.8(4) . . . . ?
O14 C36 N22 C32 7.5(6) . . . . ?
N24 C36 N22 C32 -171.1(3) . . . . ?
O14 C36 N22 C33 173.7(3) . . . . ?
N24 C36 N22 C33 -4.9(4) . . . . ?
N20 C32 N22 C36 -108.0(4) . . . . ?
N20 C32 N22 C33 87.3(4) . . . . ?
N21 C33 N22 C36 116.4(4) . . . . ?
C35 C33 N22 C36 4.5(4) . . . . ?
N21 C33 N22 C32 -77.4(4) . . . . ?
C35 C33 N22 C32 170.7(3) . . . . ?
O13 C34 N23 C38 2.8(6) . . . . ?
N21 C34 N23 C38 -175.4(3) . . . . ?
O13 C34 N23 C35 173.9(4) . . . . ?
N21 C34 N23 C35 -4.2(4) . . . . ?
N14 C38 N23 C34 -104.2(4) 7_556 . . . ?
N14 C38 N23 C35 85.5(4) 7_556 . . . ?
N24 C35 N23 C34 116.0(4) . . . . ?
C33 C35 N23 C34 3.5(4) . . . . ?
N24 C35 N23 C38 -72.8(5) . . . . ?
C33 C35 N23 C38 174.7(3) . . . . ?
O14 C36 N24 C35 -175.5(3) . . . . ?
N22 C36 N24 C35 3.1(4) . . . . ?
O14 C36 N24 C37 -3.7(6) . . . . ?
N22 C36 N24 C37 174.9(3) . . . . ?
N23 C35 N24 C36 -112.2(4) . . . . ?
C33 C35 N24 C36 -0.2(4) . . . . ?
N23 C35 N24 C37 76.2(5) . . . . ?
C33 C35 N24 C37 -171.8(3) . . . . ?
N13 C37 N24 C36 100.9(4) 7_556 . . . ?
N13 C37 N24 C35 -88.3(5) 7_556 . . . ?
C40 C39 N25 C39 -0.6(8) . . . 6_565 ?
C43 C44 N26 C44 0.0(12) . . . 6_565 ?
C43 C44 N26 C45 -175.6(6) . . . . ?
C46 C45 N26 C44 -87.8(5) . . . 6_565 ?
C46 C45 N26 C44 87.8(5) . . . . ?
C49 C48 N27 C48 1.4(7) . . . 6 ?
C52 C53 N28 C53 0.9(10) . . . 6 ?
C52 C53 N28 C54 178.9(5) . . . . ?
C55 C54 N28 C53 -89.0(4) . . . . ?
C55 C54 N28 C53 89.0(4) . . . 6 ?
N28 C54 C55 C56 164.2(2) . . . . ?
C54 C55 C56 C57 66.7(5) . . . . ?

_refine_diff_density_max         1.474
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_03
_database_code_depnum_ccdc_archive 'CCDC 1483223'
_audit_update_record             
;
2016-08-17 deposited with the CCDC.
2016-08-24 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            'C126 H142 Br6 N40 O28'
_chemical_formula_weight         3144.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.382(2)
_cell_length_b                   23.126(2)
_cell_length_c                   27.053(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.5210(10)
_cell_angle_gamma                90
_cell_volume                     14378(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.59

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             6448
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            91921
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.189
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             25488
_reflns_number_gt                15250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (Version =  30715)
# 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 0.203 -0.097 0.213 287 82 ' '
2 0.797 0.097 0.787 288 82 ' '
3 0.738 0.041 0.265 45 1 ' '
4 0.245 0.122 0.113 16 8 ' '
5 0.772 0.207 0.624 5 0 ' '
6 0.797 0.403 0.287 287 82 ' '
7 0.772 0.293 0.124 6 1 ' '
8 0.245 0.377 0.613 16 8 ' '
9 0.738 0.459 0.765 45 1 ' '
10 0.203 0.597 0.713 288 82 ' '
11 0.262 0.541 0.235 45 1 ' '
12 0.755 0.622 0.387 16 8 ' '
13 0.228 0.707 0.875 5 0 ' '
14 0.228 0.793 0.376 6 0 ' '
15 0.755 0.877 0.887 16 8 ' '
16 0.262 0.959 0.735 45 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1394P)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         25488
_refine_ls_number_parameters     1747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.2163
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.76533(5) 0.58001(5) 0.16690(4) 0.0484(3) Uani 0.802(2) 1 d . . P A 1
Br1B Br 0.7307(2) 0.5912(2) 0.17044(17) 0.0484(3) Uani 0.198(2) 1 d . . P A 2
Br3A Br 0.05036(5) 0.22633(7) 0.34124(4) 0.0470(4) Uani 0.820(3) 1 d . . P B 1
Br3B Br 0.0631(3) 0.1979(3) 0.3282(2) 0.0470(4) Uani 0.180(3) 1 d . . P B 2
Br5A Br 0.51182(10) 0.76357(4) 0.38214(4) 0.0236(4) Uani 0.840(5) 1 d . . P C 1
Br5B Br 0.4855(4) 0.7622(2) 0.3744(2) 0.0236(4) Uani 0.160(5) 1 d . . P C 2
Br6A Br 0.61728(15) 0.58478(18) 0.34002(13) 0.0161(5) Uani 0.617(8) 1 d . . P D
1
Br6B Br 0.6244(2) 0.5692(2) 0.3360(2) 0.0161(5) Uani 0.383(8) 1 d . . P D 2
Br2 Br 0.39241(5) 0.79621(5) 0.17589(3) 0.0802(4) Uani 1 1 d . . . . .
Br4 Br 0.09643(3) 0.76632(3) 0.32042(3) 0.0408(2) Uani 1 1 d . . . . .
C1 C 0.0788(3) 0.5966(3) 0.3013(3) 0.0301(15) Uani 1 1 d . . . . .
H1A H 0.0434 0.6209 0.2917 0.036 Uiso 1 1 calc R U . . .
H1B H 0.0948 0.5945 0.3400 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0211(3) 0.5246(3) 0.2298(2) 0.0296(15) Uani 1 1 d . . . . .
H2 H -0.0167 0.5451 0.2234 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0447(3) 0.5881(3) 0.1624(2) 0.0239(14) Uani 1 1 d . . . . .
H3A H 0.0112 0.6114 0.1638 0.029 Uiso 1 1 calc R U . . .
H3B H 0.0404 0.5824 0.1250 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1060(3) 0.6553(3) 0.2332(2) 0.0254(14) Uani 1 1 d . . . . .
H4 H 0.0717 0.6811 0.2283 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0143(3) 0.4584(3) 0.2318(2) 0.0275(15) Uani 1 1 d . . . . .
H5 H -0.0238 0.4473 0.2354 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0878(3) 0.4894(3) 0.3082(3) 0.0276(15) Uani 1 1 d . . . . .
C7 C 0.0373(3) 0.4816(3) 0.1568(2) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.0053(3) 0.3810(3) 0.1620(2) 0.0269(15) Uani 1 1 d . . . . .
H8A H -0.0047 0.3826 0.1234 0.032 Uiso 1 1 calc R U . . .
H8B H -0.0296 0.3673 0.1695 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0685(3) 0.3850(3) 0.3024(2) 0.0271(15) Uani 1 1 d . . . . .
H9A H 0.0916 0.3884 0.3401 0.033 Uiso 1 1 calc R U . . .
H9B H 0.0292 0.3710 0.2997 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0631(3) 0.3100(3) 0.2327(2) 0.0275(15) Uani 1 1 d . . . . .
H10 H 0.0267 0.2935 0.2363 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1473(3) 0.3180(3) 0.3061(2) 0.0242(14) Uani 1 1 d . . . . .
C12 C 0.0783(3) 0.3142(3) 0.1516(2) 0.0246(14) Uani 1 1 d . . . . .
C13 C 0.1061(3) 0.2622(3) 0.2306(2) 0.0255(14) Uani 1 1 d . . . . .
H13 H 0.0898 0.2229 0.2323 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2030(3) 0.2321(3) 0.2981(2) 0.0265(15) Uani 1 1 d . . . . .
H14A H 0.1856 0.1930 0.2941 0.032 Uiso 1 1 calc R U . . .
H14B H 0.2216 0.2395 0.3361 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1427(3) 0.2298(3) 0.1576(2) 0.0272(15) Uani 1 1 d . . . . .
H16' H 0.1290 0.2362 0.1192 0.033 Uiso 1 1 calc R U . . .
H15' H 0.1308 0.1904 0.1640 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2417(3) 0.2043(3) 0.2245(2) 0.0266(15) Uani 1 1 d . . . . .
H17 H 0.2288 0.1633 0.2249 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3046(3) 0.2441(3) 0.3023(2) 0.0260(15) Uani 1 1 d . . . . .
C19 C 0.3027(3) 0.2068(3) 0.2206(2) 0.0264(14) Uani 1 1 d . . . . .
H19 H 0.3173 0.1679 0.2148 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2375(3) 0.2569(3) 0.1491(2) 0.0264(15) Uani 1 1 d . . . . .
C21 C 0.3397(3) 0.2548(3) 0.1531(2) 0.0296(15) Uani 1 1 d . . . . .
H24' H 0.3610 0.2181 0.1543 0.036 Uiso 1 1 calc R U . . .
H21' H 0.3216 0.2659 0.1158 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3999(3) 0.2316(3) 0.2905(2) 0.0285(15) Uani 1 1 d . . . . .
H23' H 0.4137 0.1954 0.2788 0.034 Uiso 1 1 calc R U . . .
H26' H 0.4133 0.2312 0.3293 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3863(3) 0.3501(3) 0.1534(2) 0.0289(15) Uani 1 1 d . . . . .
C24 C 0.4697(3) 0.3429(3) 0.2288(2) 0.0280(15) Uani 1 1 d . . . . .
H24 H 0.5099 0.3348 0.2285 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4328(3) 0.2863(3) 0.2227(2) 0.0263(14) Uani 1 1 d . . . . .
H33' H 0.4536 0.2523 0.2145 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4501(3) 0.3269(3) 0.3058(2) 0.0282(15) Uani 1 1 d . . . . .
C27 C 0.4602(3) 0.4259(3) 0.1656(2) 0.0321(16) Uani 1 1 d . . . . .
H31' H 0.4409 0.4292 0.1272 0.039 Uiso 1 1 calc R U . . .
H34' H 0.5022 0.4191 0.1723 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4909(3) 0.4982(3) 0.2412(2) 0.0271(15) Uani 1 1 d . . . . .
H28 H 0.5327 0.4970 0.2435 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5071(3) 0.4131(3) 0.3042(2) 0.0300(15) Uani 1 1 d . . . . .
H35' H 0.5452 0.4095 0.2988 0.036 Uiso 1 1 calc R U . . .
H32' H 0.5141 0.4108 0.3424 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4627(2) 0.5065(3) 0.3152(2) 0.0269(15) Uani 1 1 d . . . . .
C31 C 0.4706(3) 0.5606(3) 0.2452(2) 0.0259(15) Uani 1 1 d . . . . .
H31 H 0.5026 0.5890 0.2488 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4163(3) 0.5236(3) 0.1628(2) 0.0267(15) Uani 1 1 d . . . . .
C33 C 0.4026(3) 0.6264(3) 0.1783(2) 0.0302(16) Uani 1 1 d . . . . .
H25 H 0.3861 0.6257 0.1395 0.036 Uiso 1 1 calc R U . . .
H33B H 0.4363 0.6531 0.1883 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3723(3) 0.6760(3) 0.2500(2) 0.0272(15) Uani 1 1 d . . . . .
H34 H 0.4029 0.7065 0.2556 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4425(3) 0.6104(3) 0.3173(2) 0.0273(15) Uani 1 1 d . . . . .
H35A H 0.4474 0.6003 0.3541 0.033 Uiso 1 1 calc R U . . .
H35B H 0.4723 0.6398 0.3181 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3143(3) 0.7016(3) 0.2481(2) 0.0250(14) Uani 1 1 d . . . . .
H36 H 0.3170 0.7446 0.2525 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3029(3) 0.6586(3) 0.1675(2) 0.0236(14) Uani 1 1 d . . . . .
C38 C 0.3453(3) 0.6370(3) 0.3183(2) 0.0242(14) Uani 1 1 d . . . . .
C39 C 0.2582(3) 0.6958(3) 0.3129(2) 0.0274(15) Uani 1 1 d . . . . .
H39A H 0.2707 0.6873 0.3509 0.033 Uiso 1 1 calc R U . . .
H39B H 0.2548 0.7383 0.3085 0.033 Uiso 1 1 calc R U . . .
C40 C 0.2154(3) 0.7052(3) 0.1746(2) 0.0292(15) Uani 1 1 d . . . . .
H40A H 0.2134 0.7466 0.1830 0.035 Uiso 1 1 calc R U . . .
H40B H 0.2035 0.7017 0.1360 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1610(3) 0.6904(3) 0.2384(2) 0.0248(14) Uani 1 1 d . . . . .
H41 H 0.1539 0.7330 0.2392 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1374(3) 0.6335(3) 0.1630(2) 0.0272(15) Uani 1 1 d . . . . .
C43 C 0.1766(3) 0.6344(3) 0.3145(2) 0.0241(14) Uani 1 1 d . . . . .
C44 C 0.2807(3) 0.5522(3) -0.0916(3) 0.0380(17) Uani 1 1 d . . . . .
H44 H 0.2793 0.5354 -0.1240 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2650(3) 0.5191(3) -0.0569(2) 0.0332(16) Uani 1 1 d . . . . .
H45 H 0.2525 0.4804 -0.0659 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3001(3) 0.6304(3) -0.0357(3) 0.0368(17) Uani 1 1 d . . . . .
H46 H 0.3115 0.6696 -0.0284 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2859(3) 0.5984(3) 0.0021(3) 0.0358(17) Uani 1 1 d . . . . .
H47 H 0.2887 0.6153 0.0349 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2672(3) 0.5409(3) -0.0091(2) 0.0300(16) Uani 1 1 d . . . . .
C49 C 0.2475(2) 0.5075(3) 0.0275(2) 0.0263(15) Uani 1 1 d . . . . .
C50 C 0.2257(3) 0.5339(3) 0.0635(2) 0.0270(15) Uani 1 1 d . . . . .
H50 H 0.2269 0.5748 0.0668 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2027(3) 0.5021(3) 0.0939(2) 0.0298(16) Uani 1 1 d . . . . .
H51 H 0.1868 0.5212 0.1171 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2472(3) 0.4458(3) 0.0272(2) 0.0291(15) Uani 1 1 d . . . . .
H52 H 0.2627 0.4257 0.0042 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2251(3) 0.4154(3) 0.0592(3) 0.0321(16) Uani 1 1 d . . . . .
H53 H 0.2259 0.3744 0.0589 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1760(3) 0.4111(3) 0.1255(2) 0.0290(15) Uani 1 1 d . . . . .
H54A H 0.1674 0.3710 0.1124 0.035 Uiso 1 1 calc R U . . .
H54B H 0.1388 0.4296 0.1240 0.035 Uiso 1 1 calc R U . . .
C55 C 0.2162(3) 0.4101(3) 0.1809(3) 0.0301(15) Uani 1 1 d . . . . .
C56 C 0.1950(3) 0.4142(3) 0.2220(3) 0.0351(17) Uani 1 1 d . . . . .
H56 H 0.1543 0.4186 0.2145 0.042 Uiso 1 1 calc R U . . .
C57 C 0.2907(3) 0.4059(3) 0.2849(2) 0.0322(16) Uani 1 1 d . . . . .
C58 C 0.2762(3) 0.4044(4) 0.1932(3) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.2921 0.4018 0.1656 0.068 Uiso 1 1 calc R U . . .
C59 C 0.3127(3) 0.4025(4) 0.2439(3) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.3535 0.3988 0.2512 0.062 Uiso 1 1 calc R U . . .
C60 C 0.3328(3) 0.4009(3) 0.3404(2) 0.0348(17) Uani 1 1 d . . . . .
H60A H 0.3411 0.3596 0.3495 0.042 Uiso 1 1 calc R U . . .
H60B H 0.3699 0.4202 0.3429 0.042 Uiso 1 1 calc R U . . .
C61 C 0.2311(3) 0.4121(3) 0.2738(3) 0.0348(17) Uani 1 1 d . . . . .
H61 H 0.2153 0.4149 0.3014 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2920(3) 0.3950(3) 0.4121(2) 0.0281(15) Uani 1 1 d . . . . .
H62 H 0.2954 0.3541 0.4111 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2707(3) 0.4202(3) 0.4479(3) 0.0297(15) Uani 1 1 d . . . . .
H63 H 0.2599 0.3969 0.4721 0.036 Uiso 1 1 calc R U . . .
C64 C 0.2650(3) 0.4801(3) 0.4488(2) 0.0263(15) Uani 1 1 d . . . . .
C65 C 0.2793(3) 0.5131(3) 0.4119(2) 0.0242(14) Uani 1 1 d . . . . .
H65 H 0.2738 0.5538 0.4104 0.029 Uiso 1 1 calc R U . . .
C66 C 0.3016(3) 0.4857(3) 0.3776(2) 0.0233(14) Uani 1 1 d . . . . .
H66 H 0.3126 0.5080 0.3529 0.028 Uiso 1 1 calc R U . . .
C67 C 0.2459(3) 0.5094(3) 0.4888(3) 0.0325(16) Uani 1 1 d . . . . .
C68 C 0.2609(4) 0.4880(3) 0.5396(3) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.2798 0.4516 0.5482 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2483(4) 0.5202(4) 0.5776(3) 0.062(3) Uani 1 1 d . . . . .
H69 H 0.2608 0.5058 0.6125 0.075 Uiso 1 1 calc R U . . .
C70 C 0.2026(5) 0.5897(4) 0.5189(4) 0.073(3) Uani 1 1 d . . . . .
H70 H 0.1822 0.6254 0.5113 0.087 Uiso 1 1 calc R U . . .
C71 C 0.2135(4) 0.5602(3) 0.4782(3) 0.046(2) Uani 1 1 d . . . . .
H71 H 0.1989 0.5748 0.4434 0.056 Uiso 1 1 calc R U . . .
C72 C 0.0874(3) 0.4061(3) 0.9322(3) 0.0367(17) Uani 1 1 d . . . . .
H72 H 0.0931 0.3821 0.9058 0.044 Uiso 1 1 calc R U . . .
C73 C 0.0968(3) 0.4649(3) 0.9296(2) 0.0276(15) Uani 1 1 d . . . . .
H73 H 0.1084 0.4806 0.9022 0.033 Uiso 1 1 calc R U . . .
C74 C 0.0887(2) 0.5005(3) 0.9679(2) 0.0267(15) Uani 1 1 d . . . . .
C75 C 0.0719(3) 0.4745(3) 1.0074(2) 0.0282(15) Uani 1 1 d . . . . .
H75 H 0.0661 0.4973 1.0345 0.034 Uiso 1 1 calc R U . . .
C76 C 0.0639(3) 0.4160(3) 1.0065(3) 0.0332(17) Uani 1 1 d . . . . .
H76 H 0.0528 0.3990 1.0337 0.040 Uiso 1 1 calc R U . . .
C77 C 0.0980(3) 0.5637(3) 0.9673(2) 0.0242(14) Uani 1 1 d . . . . .
C78 C 0.0839(3) 0.6011(3) 1.0022(2) 0.0316(16) Uani 1 1 d . . . . .
H78 H 0.0678 0.5855 1.0268 0.038 Uiso 1 1 calc R U . . .
C79 C 0.0928(3) 0.6596(3) 1.0016(2) 0.0328(16) Uani 1 1 d . . . . .
H79 H 0.0821 0.6842 1.0250 0.039 Uiso 1 1 calc R U . . .
C80 C 0.1324(3) 0.6483(3) 0.9345(2) 0.0272(15) Uani 1 1 d . . . . .
H80 H 0.1500 0.6653 0.9115 0.033 Uiso 1 1 calc R U . . .
C81 C 0.1234(3) 0.5895(3) 0.9332(2) 0.0274(15) Uani 1 1 d . . . . .
H81 H 0.1343 0.5662 0.9090 0.033 Uiso 1 1 calc R U . . .
C82 C 0.1265(3) 0.7456(3) 0.9670(3) 0.0351(17) Uani 1 1 d . . . . .
H82A H 0.1108 0.7653 0.9919 0.042 Uiso 1 1 calc R U . . .
H82B H 0.1060 0.7609 0.9314 0.042 Uiso 1 1 calc R U . . .
C83 C 0.1914(3) 0.7577(3) 0.9821(2) 0.0290(15) Uani 1 1 d . . . . .
C84 C 0.2280(3) 0.7415(3) 1.0303(3) 0.0358(17) Uani 1 1 d . . . . .
H84 H 0.2130 0.7221 1.0540 0.043 Uiso 1 1 calc R U . . .
C85 C 0.2881(3) 0.7533(3) 1.0451(3) 0.0364(18) Uani 1 1 d . . . . .
H85 H 0.3139 0.7415 1.0784 0.044 Uiso 1 1 calc R U . . .
C86 C 0.3091(3) 0.7825(3) 1.0104(3) 0.0311(16) Uani 1 1 d . . . . .
C87 C 0.2719(3) 0.7991(3) 0.9624(2) 0.0318(16) Uani 1 1 d . . . . .
H87 H 0.2864 0.8198 0.9390 0.038 Uiso 1 1 calc R U . . .
C88 C 0.2130(3) 0.7859(3) 0.9476(3) 0.0340(17) Uani 1 1 d . . . . .
H88 H 0.1876 0.7963 0.9137 0.041 Uiso 1 1 calc R U . . .
C89 C 0.3739(3) 0.7912(3) 1.0265(3) 0.0371(18) Uani 1 1 d . . . . .
H89A H 0.3923 0.7787 1.0634 0.044 Uiso 1 1 calc R U . . .
H89B H 0.3897 0.7670 1.0043 0.044 Uiso 1 1 calc R U . . .
C90 C 0.3894(3) 0.8913(3) 1.0595(3) 0.0347(17) Uani 1 1 d . . . . .
H90 H 0.3806 0.8783 1.0893 0.042 Uiso 1 1 calc R U . . .
C91 C 0.4026(3) 0.9481(3) 1.0559(2) 0.0294(15) Uani 1 1 d . . . . .
H91 H 0.4040 0.9740 1.0836 0.035 Uiso 1 1 calc R U . . .
C92 C 0.4141(2) 0.9684(3) 1.0113(2) 0.0209(13) Uani 1 1 d . . . . .
C93 C 0.4119(3) 0.9283(3) 0.9721(2) 0.0239(14) Uani 1 1 d . . . . .
H93 H 0.4200 0.9404 0.9417 0.029 Uiso 1 1 calc R U . . .
C94 C 0.3982(3) 0.8719(3) 0.9773(3) 0.0331(16) Uani 1 1 d . . . . .
H94 H 0.3951 0.8453 0.9497 0.040 Uiso 1 1 calc R U . . .
C95 C 0.4285(2) 1.0307(3) 1.0064(2) 0.0216(14) Uani 1 1 d . . . . .
C96 C 0.4335(3) 1.0706(3) 1.0459(3) 0.0310(16) Uani 1 1 d . . . . .
H96 H 0.4283 1.0586 1.0777 0.037 Uiso 1 1 calc R U . . .
C97 C 0.4458(3) 1.1274(3) 1.0394(3) 0.0333(16) Uani 1 1 d . . . . .
H97 H 0.4471 1.1541 1.0664 0.040 Uiso 1 1 calc R U . . .
C98 C 0.4515(3) 1.1090(3) 0.9583(2) 0.0292(15) Uani 1 1 d . . . . .
H98 H 0.4571 1.1221 0.9270 0.035 Uiso 1 1 calc R U . . .
C99 C 0.4388(3) 1.0506(3) 0.9621(2) 0.0249(14) Uani 1 1 d . . . . .
H99 H 0.4372 1.0247 0.9344 0.030 Uiso 1 1 calc R U . . .
C100 C 0.4508(3) -0.1068(4) 0.4369(3) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.4581 -0.1249 0.4082 0.052 Uiso 1 1 calc R U . . .
C101 C 0.4372(3) -0.0487(3) 0.4330(3) 0.0380(18) Uani 1 1 d . . . . .
H101 H 0.4350 -0.0278 0.4022 0.046 Uiso 1 1 calc R U . . .
C102 C 0.4266(3) -0.0209(3) 0.4746(2) 0.0304(16) Uani 1 1 d . . . . .
C103 C 0.4296(3) -0.0545(3) 0.5187(3) 0.0370(17) Uani 1 1 d . . . . .
H103 H 0.4228 -0.0379 0.5482 0.044 Uiso 1 1 calc R U . . .
C104 C 0.4427(3) -0.1131(3) 0.5178(3) 0.0403(18) Uani 1 1 d . . . . .
H104 H 0.4433 -0.1360 0.5471 0.048 Uiso 1 1 calc R U . . .
C105 C 0.4123(3) 0.0416(3) 0.4730(2) 0.0267(15) Uani 1 1 d . . . . .
C106 C 0.4174(3) 0.0774(3) 0.4337(3) 0.0414(19) Uani 1 1 d . . . . .
H106 H 0.4296 0.0618 0.4066 0.050 Uiso 1 1 calc R U . . .
C107 C 0.4052(3) 0.1348(4) 0.4336(3) 0.0420(19) Uani 1 1 d . . . . .
H107 H 0.4080 0.1583 0.4057 0.050 Uiso 1 1 calc R U . . .
C108 C 0.3849(3) 0.1253(3) 0.5117(2) 0.0315(16) Uani 1 1 d . . . . .
H108 H 0.3745 0.1425 0.5391 0.038 Uiso 1 1 calc R U . . .
C109 C 0.3950(3) 0.0676(3) 0.5129(2) 0.0267(15) Uani 1 1 d . . . . .
H109 H 0.3905 0.0447 0.5405 0.032 Uiso 1 1 calc R U . . .
C110 C 0.3765(3) 0.2217(3) 0.4722(3) 0.0350(17) Uani 1 1 d . . . . .
H11A H 0.3796 0.2398 0.4401 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4053 0.2403 0.5029 0.042 Uiso 1 1 calc R U . . .
C111 C 0.3164(3) 0.2311(3) 0.4743(2) 0.0290(15) Uani 1 1 d . . . . .
C112 C 0.3078(3) 0.2693(3) 0.5113(2) 0.0295(15) Uani 1 1 d . . . . .
H112 H 0.3398 0.2897 0.5346 0.035 Uiso 1 1 calc R U . . .
C113 C 0.2524(3) 0.2771(3) 0.5140(3) 0.0319(16) Uani 1 1 d . . . . .
H113 H 0.2467 0.3026 0.5394 0.038 Uiso 1 1 calc R U . . .
C114 C 0.2052(3) 0.2476(3) 0.4795(3) 0.0296(16) Uani 1 1 d . . . . .
C115 C 0.2689(3) 0.2027(3) 0.4403(3) 0.0404(19) Uani 1 1 d . . . . .
H115 H 0.2743 0.1770 0.4149 0.048 Uiso 1 1 calc R U . . .
C116 C 0.2145(3) 0.2110(3) 0.4426(3) 0.0365(18) Uani 1 1 d . . . . .
H116 H 0.1824 0.1914 0.4185 0.044 Uiso 1 1 calc R U . . .
C117 C 0.1041(7) 0.3922(6) 0.5279(4) 0.135(7) Uani 1 1 d . . . . .
H117 H 0.0976 0.4050 0.5588 0.163 Uiso 1 1 calc R U . . .
C118 C 0.1211(6) 0.3370(5) 0.5256(4) 0.119(6) Uani 1 1 d . . . . .
H118 H 0.1283 0.3134 0.5558 0.143 Uiso 1 1 calc R U . . .
C119 C 0.1224(9) 0.3495(5) 0.4460(4) 0.159(8) Uani 1 1 d . . . . .
H119 H 0.1302 0.3352 0.4160 0.191 Uiso 1 1 calc R U . . .
C120 C 0.0960(3) 0.4299(3) 0.4879(3) 0.0364(17) Uani 1 1 d . . . . .
C121 C 0.1061(9) 0.4047(5) 0.4472(4) 0.172(9) Uani 1 1 d . . . . .
H121 H 0.1014 0.4277 0.4169 0.206 Uiso 1 1 calc R U . . .
C122 C 0.0785(3) 0.4905(4) 0.4888(3) 0.047(2) Uani 1 1 d . . . . .
C123 C 0.0634(4) 0.5239(4) 0.4441(3) 0.067(3) Uani 1 1 d . . . . .
H123 H 0.0658 0.5084 0.4124 0.081 Uiso 1 1 calc R U . . .
C124 C 0.0451(5) 0.5786(4) 0.4455(4) 0.088(4) Uani 1 1 d . . . . .
H124 H 0.0319 0.5995 0.4135 0.106 Uiso 1 1 calc R U . . .
C125 C 0.0776(4) 0.5162(4) 0.5337(3) 0.057(2) Uani 1 1 d . . . . .
H125 H 0.0887 0.4951 0.5656 0.068 Uiso 1 1 calc R U . . .
C126 C 0.0603(4) 0.5733(5) 0.5324(4) 0.075(3) Uani 1 1 d . . . . .
H126 H 0.0598 0.5909 0.5640 0.090 Uiso 1 1 calc R U . . .
C128 C 0.1454(3) 0.2534(3) 0.4831(3) 0.0376(18) Uani 1 1 d . . . . .
H12A H 0.1441 0.2328 0.5148 0.045 Uiso 1 1 calc R U . . .
H12B H 0.1170 0.2346 0.4521 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1209(2) 0.6235(2) 0.28234(19) 0.0253(12) Uani 1 1 d . . . . .
N2 N 0.0984(2) 0.6203(2) 0.18798(19) 0.0243(12) Uani 1 1 d . . . . .
N3 N 0.0626(2) 0.5384(2) 0.2806(2) 0.0295(13) Uani 1 1 d . . . . .
N4 N 0.0432(2) 0.5320(2) 0.18621(19) 0.0250(12) Uani 1 1 d . . . . .
N5 N 0.0632(2) 0.4423(2) 0.27795(19) 0.0285(13) Uani 1 1 d . . . . .
N6 N 0.0191(2) 0.4387(2) 0.1829(2) 0.0260(12) Uani 1 1 d . . . . .
N7 N 0.0516(2) 0.3396(2) 0.18275(18) 0.0246(12) Uani 1 1 d . . . . .
N8 N 0.0954(2) 0.3438(2) 0.27861(18) 0.0261(12) Uani 1 1 d . . . . .
N9 N 0.1573(2) 0.2739(2) 0.27687(19) 0.0254(12) Uani 1 1 d . . . . .
N10 N 0.1148(2) 0.2715(2) 0.18158(19) 0.0254(12) Uani 1 1 d . . . . .
N11 N 0.2061(2) 0.2336(2) 0.1776(2) 0.0281(12) Uani 1 1 d . . . . .
N12 N 0.2474(2) 0.2329(2) 0.27371(19) 0.0260(12) Uani 1 1 d . . . . .
N13 N 0.2944(2) 0.2456(2) 0.17577(19) 0.0266(12) Uani 1 1 d . . . . .
N14 N 0.3375(2) 0.2321(2) 0.27107(19) 0.0281(13) Uani 1 1 d . . . . .
N15 N 0.3807(2) 0.2993(2) 0.17987(18) 0.0246(12) Uani 1 1 d . . . . .
N16 N 0.4266(2) 0.2806(2) 0.27325(19) 0.0275(12) Uani 1 1 d . . . . .
N17 N 0.4366(2) 0.3771(2) 0.18429(19) 0.0267(12) Uani 1 1 d . . . . .
N18 N 0.4701(2) 0.3651(2) 0.27826(19) 0.0271(12) Uani 1 1 d . . . . .
N19 N 0.4532(2) 0.4802(2) 0.19034(19) 0.0297(13) Uani 1 1 d . . . . .
N20 N 0.4821(2) 0.4693(2) 0.28507(19) 0.0259(12) Uani 1 1 d . . . . .
N21 N 0.4225(2) 0.5693(2) 0.19676(19) 0.0267(12) Uani 1 1 d . . . . .
N22 N 0.4532(2) 0.5600(2) 0.29156(19) 0.0247(12) Uani 1 1 d . . . . .
N23 N 0.3592(2) 0.6482(2) 0.19900(18) 0.0271(12) Uani 1 1 d . . . . .
N24 N 0.3864(2) 0.6356(2) 0.29388(18) 0.0248(12) Uani 1 1 d . . . . .
N25 N 0.2754(2) 0.6860(2) 0.19718(18) 0.0261(12) Uani 1 1 d . . . . .
N26 N 0.3029(2) 0.6746(2) 0.29166(19) 0.0275(12) Uani 1 1 d . . . . .
N27 N 0.1745(2) 0.6739(2) 0.19225(18) 0.0245(12) Uani 1 1 d . . . . .
N28 N 0.2019(2) 0.6700(2) 0.28762(18) 0.0232(12) Uani 1 1 d . . . . .
N29 N 0.2196(4) 0.5699(3) 0.5682(3) 0.072(3) Uani 1 1 d . . . . .
N30 N 0.2982(3) 0.6077(3) -0.0824(2) 0.0399(15) Uani 1 1 d . . . . .
N31 N 0.2018(2) 0.4431(2) 0.09165(19) 0.0274(13) Uani 1 1 d . . . . .
N32 N 0.3081(2) 0.4282(2) 0.3784(2) 0.0299(13) Uani 1 1 d . . . . .
N33 N 0.4543(3) -0.1391(3) 0.4791(3) 0.0433(16) Uani 1 1 d . . . . .
N34 N 0.3893(2) 0.1593(2) 0.47215(19) 0.0288(13) Uani 1 1 d . . . . .
N35 N 0.1278(2) 0.3153(3) 0.4857(2) 0.0345(14) Uani 1 1 d . . . . .
N36 N 0.0443(4) 0.6050(4) 0.4880(4) 0.092(3) Uani 1 1 d . . . . .
N37 N 0.0709(2) 0.3809(3) 0.9694(2) 0.0383(15) Uani 1 1 d . . . . .
N38 N 0.1165(2) 0.6819(2) 0.96808(19) 0.0272(12) Uani 1 1 d . . . . .
N39 N 0.3888(2) 0.8534(2) 1.0214(2) 0.0288(13) Uani 1 1 d . . . . .
N40 N 0.4563(2) 1.1474(2) 0.9964(2) 0.0331(13) Uani 1 1 d . . . . .
O1 O 0.38435(19) 0.5212(2) 0.11759(16) 0.0335(11) Uani 1 1 d . . . . .
O2 O 0.35240(19) 0.3669(2) 0.11188(16) 0.0306(11) Uani 1 1 d . . . . .
O3 O 0.21739(19) 0.2816(2) 0.10712(15) 0.0289(10) Uani 1 1 d . . . . .
O4 O 0.07254(18) 0.32608(19) 0.10659(15) 0.0268(10) Uani 1 1 d . . . . .
O5 O 0.04650(18) 0.47645(18) 0.11532(15) 0.0251(10) Uani 1 1 d . . . . .
O6 O 0.13848(19) 0.61308(19) 0.12147(16) 0.0304(11) Uani 1 1 d . . . . .
O7 O 0.28195(18) 0.64412(19) 0.12186(15) 0.0280(10) Uani 1 1 d . . . . .
O8 O 0.1234(2) 0.4884(2) 0.35212(17) 0.0372(12) Uani 1 1 d . . . . .
O9 O 0.45442(18) 0.49344(19) 0.35626(15) 0.0277(10) Uani 1 1 d . . . . .
O10 O 0.18003(19) 0.3335(2) 0.34953(16) 0.0318(11) Uani 1 1 d . . . . .
O11 O 0.45193(19) 0.3310(2) 0.35203(16) 0.0308(11) Uani 1 1 d . . . . .
O12 O 0.32339(19) 0.2611(2) 0.34715(16) 0.0298(10) Uani 1 1 d . . . . .
O13 O 0.34722(19) 0.6098(2) 0.35753(16) 0.0311(11) Uani 1 1 d . . . . .
O14 O 0.19878(19) 0.61727(19) 0.35933(16) 0.0306(11) Uani 1 1 d . . . . .
O15 O 0.4775(2) 0.7098(3) 0.1191(2) 0.0564(15) Uiso 1 1 d . . . . .
H15B H 0.4931 0.7350 0.0979 0.085 Uiso 1 1 d R U . . .
H15A H 0.5042 0.6863 0.1332 0.085 Uiso 1 1 d R U . . .
O16 O 0.4988(2) 0.7469(3) 0.0315(2) 0.0559(15) Uiso 1 1 d . . . . .
H16A H 0.4758 0.7355 0.0019 0.084 Uiso 1 1 d R U . . .
H16B H 0.5129 0.7843 0.0255 0.084 Uiso 1 1 d R U . . .
O17 O 0.9896(3) 0.7103(4) 0.4493(3) 0.097(2) Uiso 1 1 d . . . . .
H17A H 0.9968 0.7366 0.4729 0.146 Uiso 1 1 d R U . . .
H17B H 1.0051 0.6855 0.4454 0.146 Uiso 1 1 d R U . . .
O18 O -0.0028(3) 0.6921(3) 0.3533(2) 0.0655(16) Uiso 1 1 d . . . . .
H18A H 0.0324 0.7110 0.3419 0.098 Uiso 1 1 d R U . . .
H18B H -0.0122 0.7312 0.3620 0.098 Uiso 1 1 d R U . . .
O19 O 0.9364(3) 0.5934(3) 0.3136(2) 0.0662(17) Uiso 1 1 d . . . . .
H19B H 0.9016 0.5897 0.3048 0.099 Uiso 1 1 d R U . . .
H19A H 0.9389 0.5850 0.3510 0.099 Uiso 1 1 d R U . . .
O20 O 0.9040(3) 0.6140(3) 0.2068(3) 0.084(2) Uiso 1 1 d . . . . .
H20B H 0.8728 0.5977 0.1987 0.127 Uiso 1 1 d R U . . .
H20A H 0.9294 0.6155 0.1886 0.127 Uiso 1 1 d R U . . .
O21 O 0.8400(3) 0.5714(3) 0.3497(3) 0.098(2) Uiso 1 1 d . . . . .
H21A H 0.8055 0.5834 0.3421 0.147 Uiso 1 1 d R U . . .
H21B H 0.8585 0.5506 0.3489 0.147 Uiso 1 1 d R U . . .
O22 O 0.6452(3) 0.5967(4) 0.2003(3) 0.098(2) Uiso 1 1 d . . . . .
H22B H 0.6428 0.5674 0.1779 0.147 Uiso 1 1 d R U . . .
H22A H 0.6379 0.5839 0.2277 0.147 Uiso 1 1 d R U . . .
O23 O 0.5225(2) 0.5986(2) 0.15627(19) 0.0485(13) Uiso 1 1 d . . . . .
H23B H 0.4949 0.5681 0.1590 0.073 Uiso 1 1 d R U . . .
H23A H 0.5610 0.6021 0.1765 0.073 Uiso 1 1 d R U . . .
O24 O 0.3833(3) 0.7416(3) 0.4043(3) 0.0774(19) Uiso 1 1 d . . . . .
H24B H 0.4258 0.7491 0.4211 0.116 Uiso 1 1 d R U . . .
H24A H 0.3774 0.7635 0.3714 0.116 Uiso 1 1 d R U . . .
O25 O 0.1267(3) 0.7830(4) 0.0826(3) 0.100(2) Uiso 1 1 d . . . . .
H25A H 0.1047 0.7724 0.0912 0.150 Uiso 1 1 d R U . . .
H25B H 0.1537 0.8052 0.0844 0.150 Uiso 1 1 d R U . . .
O26 O 0.3138(3) 0.6657(3) 0.8332(3) 0.081(2) Uiso 1 1 d . . . . .
H26A H 0.3094 0.6608 0.8596 0.122 Uiso 1 1 d R U . . .
H26B H 0.3510 0.6740 0.8339 0.122 Uiso 1 1 d R U . . .
O27 O 0.1303(2) 0.5301(3) 0.8264(2) 0.0540(14) Uiso 1 1 d . . . . .
H27A H 0.1507 0.5648 0.8205 0.081 Uiso 1 1 d R U . . .
H27B H 0.1488 0.4999 0.8249 0.081 Uiso 1 1 d R U . . .
O29 O 0.0076(3) 0.2768(3) 0.9659(2) 0.0643(16) Uiso 1 1 d . . . . .
H29B H -0.0175 0.2681 0.9372 0.096 Uiso 1 1 d R U . . .
H29A H 0.0270 0.3111 0.9620 0.096 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.434(8) . ?
C1 N3 1.459(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.443(8) . ?
C2 N4 1.461(8) . ?
C2 C5 1.542(9) . ?
C2 H2 1.0000 . ?
C3 N4 1.455(8) . ?
C3 N2 1.463(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.425(8) . ?
C4 N1 1.456(7) . ?
C4 C41 1.533(9) . ?
C4 H4 1.0000 . ?
C5 N6 1.441(8) . ?
C5 N5 1.457(8) . ?
C5 H5 1.0000 . ?
C6 O8 1.214(7) . ?
C6 N5 1.375(8) . ?
C6 N3 1.385(8) . ?
C7 O5 1.222(7) . ?
C7 N6 1.373(8) . ?
C7 N4 1.390(8) . ?
C8 N6 1.444(8) . ?
C8 N7 1.443(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N8 1.428(8) . ?
C9 N5 1.466(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N8 1.456(8) . ?
C10 N7 1.458(7) . ?
C10 C13 1.537(9) . ?
C10 H10 1.0000 . ?
C11 O10 1.233(7) . ?
C11 N9 1.362(8) . ?
C11 N8 1.370(8) . ?
C12 O4 1.211(7) . ?
C12 N7 1.358(8) . ?
C12 N10 1.394(8) . ?
C13 N10 1.429(8) . ?
C13 N9 1.467(8) . ?
C13 H13 1.0000 . ?
C14 N9 1.443(8) . ?
C14 N12 1.443(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N10 1.453(8) . ?
C15 N11 1.458(8) . ?
C15 H16' 0.9900 . ?
C15 H15' 0.9900 . ?
C17 N11 1.445(8) . ?
C17 N12 1.452(8) . ?
C17 C19 1.527(9) . ?
C17 H17 1.0000 . ?
C18 O12 1.211(7) . ?
C18 N12 1.376(8) . ?
C18 N14 1.372(8) . ?
C19 N14 1.467(8) . ?
C19 N13 1.466(8) . ?
C19 H19 1.0000 . ?
C20 O3 1.218(7) . ?
C20 N13 1.358(8) . ?
C20 N11 1.368(8) . ?
C21 N15 1.447(8) . ?
C21 N13 1.447(8) . ?
C21 H24' 0.9900 . ?
C21 H21' 0.9900 . ?
C22 N14 1.435(8) . ?
C22 N16 1.459(8) . ?
C22 H23' 0.9900 . ?
C22 H26' 0.9900 . ?
C23 O2 1.215(7) . ?
C23 N17 1.382(8) . ?
C23 N15 1.406(8) . ?
C24 N18 1.430(8) . ?
C24 N17 1.442(8) . ?
C24 C25 1.567(9) . ?
C24 H24 1.0000 . ?
C25 N16 1.432(8) . ?
C25 N15 1.435(8) . ?
C25 H33' 1.0000 . ?
C26 O11 1.239(7) . ?
C26 N18 1.349(8) . ?
C26 N16 1.384(8) . ?
C27 N17 1.433(8) . ?
C27 N19 1.461(8) . ?
C27 H31' 0.9900 . ?
C27 H34' 0.9900 . ?
C28 N19 1.436(8) . ?
C28 N20 1.440(8) . ?
C28 C31 1.540(9) . ?
C28 H28 1.0000 . ?
C29 N18 1.454(8) . ?
C29 N20 1.455(8) . ?
C29 H35' 0.9900 . ?
C29 H32' 0.9900 . ?
C30 O9 1.231(7) . ?
C30 N20 1.374(8) . ?
C30 N22 1.376(8) . ?
C31 N22 1.453(8) . ?
C31 N21 1.452(8) . ?
C31 H31 1.0000 . ?
C32 O1 1.211(7) . ?
C32 N21 1.377(8) . ?
C32 N19 1.386(8) . ?
C33 N21 1.436(8) . ?
C33 N23 1.445(8) . ?
C33 H25 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N23 1.458(8) . ?
C34 N24 1.457(8) . ?
C34 C36 1.519(9) . ?
C34 H34 1.0000 . ?
C35 N24 1.426(8) . ?
C35 N22 1.426(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N25 1.435(7) . ?
C36 N26 1.440(8) . ?
C36 H36 1.0000 . ?
C37 O7 1.216(7) . ?
C37 N25 1.362(8) . ?
C37 N23 1.372(8) . ?
C38 O13 1.222(7) . ?
C38 N26 1.358(8) . ?
C38 N24 1.372(8) . ?
C39 N28 1.440(8) . ?
C39 N26 1.476(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N27 1.436(8) . ?
C40 N25 1.453(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N28 1.451(7) . ?
C41 N27 1.444(8) . ?
C41 H41 1.0000 . ?
C42 O6 1.227(7) . ?
C42 N27 1.357(8) . ?
C42 N2 1.373(8) . ?
C43 O14 1.217(7) . ?
C43 N1 1.369(8) . ?
C43 N28 1.376(8) . ?
C44 N30 1.347(9) . ?
C44 C45 1.362(10) . ?
C44 H44 0.9500 . ?
C45 C48 1.373(9) . ?
C45 H45 0.9500 . ?
C46 N30 1.354(9) . ?
C46 C47 1.397(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.456(9) . ?
C49 C50 1.397(9) . ?
C49 C52 1.427(9) . ?
C50 C51 1.356(9) . ?
C50 H50 0.9500 . ?
C51 N31 1.365(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.361(9) . ?
C52 H52 0.9500 . ?
C53 N31 1.354(8) . ?
C53 H53 0.9500 . ?
C54 N31 1.473(8) . ?
C54 C55 1.492(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.376(9) . ?
C55 C58 1.396(10) . ?
C56 C61 1.386(9) . ?
C56 H56 0.9500 . ?
C57 C59 1.387(10) . ?
C57 C61 1.389(9) . ?
C57 C60 1.514(9) . ?
C58 C59 1.364(10) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 N32 1.493(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61 0.9500 . ?
C62 N32 1.347(8) . ?
C62 C63 1.373(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(9) . ?
C64 C67 1.477(9) . ?
C65 C66 1.377(9) . ?
C65 H65 0.9500 . ?
C66 N32 1.338(8) . ?
C66 H66 0.9500 . ?
C67 C71 1.392(10) . ?
C67 C68 1.391(9) . ?
C68 C69 1.386(10) . ?
C68 H68 0.9500 . ?
C69 N29 1.323(11) . ?
C69 H69 0.9500 . ?
C70 N29 1.339(11) . ?
C70 C71 1.393(11) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 N37 1.337(9) . ?
C72 C73 1.386(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.402(9) . ?
C74 C77 1.480(9) . ?
C75 C76 1.366(9) . ?
C75 H75 0.9500 . ?
C76 N37 1.346(9) . ?
C76 H76 0.9500 . ?
C77 C81 1.405(9) . ?
C77 C78 1.406(9) . ?
C78 C79 1.372(10) . ?
C78 H78 0.9500 . ?
C79 N38 1.331(8) . ?
C79 H79 0.9500 . ?
C80 N38 1.349(8) . ?
C80 C81 1.376(9) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 N38 1.495(8) . ?
C82 C83 1.521(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.365(9) . ?
C83 C88 1.378(9) . ?
C84 C85 1.412(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.367(9) . ?
C86 C89 1.507(9) . ?
C87 C88 1.390(9) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 N39 1.502(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 N39 1.349(9) . ?
C90 C91 1.362(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.407(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(8) . ?
C92 C95 1.501(9) . ?
C93 C94 1.366(9) . ?
C93 H93 0.9500 . ?
C94 N39 1.357(8) . ?
C94 H94 0.9500 . ?
C95 C99 1.380(8) . ?
C95 C96 1.388(9) . ?
C96 C97 1.371(9) . ?
C96 H96 0.9500 . ?
C97 N40 1.352(8) . ?
C97 H97 0.9500 . ?
C98 N40 1.334(8) . ?
C98 C99 1.397(9) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 N33 1.342(10) . ?
C100 C101 1.381(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.392(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.406(10) . ?
C102 C105 1.484(10) . ?
C103 C104 1.395(10) . ?
C103 H103 0.9500 . ?
C104 N33 1.317(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(10) . ?
C105 C109 1.417(9) . ?
C106 C107 1.358(10) . ?
C106 H106 0.9500 . ?
C107 N34 1.353(9) . ?
C107 H107 0.9500 . ?
C108 N34 1.358(8) . ?
C108 C109 1.355(9) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 N34 1.478(9) . ?
C110 C111 1.501(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C115 1.381(9) . ?
C111 C112 1.403(9) . ?
C112 C113 1.387(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.396(9) . ?
C113 H113 0.9500 . ?
C114 C116 1.384(10) . ?
C114 C128 1.499(9) . ?
C115 C116 1.363(10) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C120 1.352(12) . ?
C117 C118 1.350(14) . ?
C117 H117 0.9500 . ?
C118 N35 1.248(10) . ?
C118 H118 0.9500 . ?
C119 N35 1.305(11) . ?
C119 C121 1.341(14) . ?
C119 H119 0.9500 . ?
C120 C121 1.339(12) . ?
C120 C122 1.468(11) . ?
C121 H121 0.9500 . ?
C122 C125 1.359(10) . ?
C122 C123 1.377(11) . ?
C123 C124 1.347(12) . ?
C123 H123 0.9500 . ?
C124 N36 1.307(12) . ?
C124 H124 0.9500 . ?
C125 C126 1.383(13) . ?
C125 H125 0.9500 . ?
C126 N36 1.350(13) . ?
C126 H126 0.9500 . ?
C128 N35 1.504(9) . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
O15 H15B 0.9805 . ?
O15 H15A 0.8351 . ?
O16 H16A 0.8510 . ?
O16 H16B 0.9641 . ?
O17 H17A 0.8572 . ?
O17 H17B 0.7160 . ?
O18 H18A 1.0937 . ?
O18 H18B 0.9808 . ?
O19 H19B 0.8044 . ?
O19 H19A 1.0114 . ?
O20 H20B 0.8095 . ?
O20 H20A 0.9102 . ?
O21 H21A 0.8423 . ?
O21 H21B 0.6658 . ?
O22 H22B 0.8986 . ?
O22 H22A 0.8706 . ?
O23 H23B 0.9945 . ?
O23 H23A 0.9185 . ?
O24 H24B 0.9978 . ?
O24 H24A 0.9908 . ?
O25 H25A 0.6943 . ?
O25 H25B 0.8247 . ?
O26 H26A 0.7645 . ?
O26 H26B 0.9238 . ?
O27 H27A 0.9855 . ?
O27 H27B 0.8385 . ?
O29 H29B 0.8360 . ?
O29 H29A 0.9470 . ?

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
N1 C1 N3 113.3(5) . . ?
N1 C1 H1A 108.9 . . ?
N3 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N3 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N3 C2 N4 114.3(5) . . ?
N3 C2 C5 103.7(5) . . ?
N4 C2 C5 102.5(5) . . ?
N3 C2 H2 111.9 . . ?
N4 C2 H2 111.9 . . ?
C5 C2 H2 111.9 . . ?
N4 C3 N2 113.3(5) . . ?
N4 C3 H3A 108.9 . . ?
N2 C3 H3A 108.9 . . ?
N4 C3 H3B 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 N1 114.7(5) . . ?
N2 C4 C41 103.9(5) . . ?
N1 C4 C41 103.9(5) . . ?
N2 C4 H4 111.3 . . ?
N1 C4 H4 111.3 . . ?
C41 C4 H4 111.3 . . ?
N6 C5 N5 114.3(5) . . ?
N6 C5 C2 103.8(5) . . ?
N5 C5 C2 102.6(5) . . ?
N6 C5 H5 111.8 . . ?
N5 C5 H5 111.8 . . ?
C2 C5 H5 111.8 . . ?
O8 C6 N5 126.5(6) . . ?
O8 C6 N3 126.0(6) . . ?
N5 C6 N3 107.5(5) . . ?
O5 C7 N6 126.2(6) . . ?
O5 C7 N4 126.2(6) . . ?
N6 C7 N4 107.5(5) . . ?
N6 C8 N7 114.2(5) . . ?
N6 C8 H8A 108.7 . . ?
N7 C8 H8A 108.7 . . ?
N6 C8 H8B 108.7 . . ?
N7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N8 C9 N5 112.6(5) . . ?
N8 C9 H9A 109.1 . . ?
N5 C9 H9A 109.1 . . ?
N8 C9 H9B 109.1 . . ?
N5 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N8 C10 N7 114.8(5) . . ?
N8 C10 C13 103.6(5) . . ?
N7 C10 C13 103.0(5) . . ?
N8 C10 H10 111.6 . . ?
N7 C10 H10 111.6 . . ?
C13 C10 H10 111.6 . . ?
O10 C11 N9 125.9(6) . . ?
O10 C11 N8 125.3(6) . . ?
N9 C11 N8 108.8(5) . . ?
O4 C12 N7 127.5(6) . . ?
O4 C12 N10 125.6(6) . . ?
N7 C12 N10 107.0(5) . . ?
N10 C13 N9 114.6(5) . . ?
N10 C13 C10 104.0(5) . . ?
N9 C13 C10 103.5(5) . . ?
N10 C13 H13 111.4 . . ?
N9 C13 H13 111.4 . . ?
C10 C13 H13 111.4 . . ?
N9 C14 N12 114.0(5) . . ?
N9 C14 H14A 108.8 . . ?
N12 C14 H14A 108.8 . . ?
N9 C14 H14B 108.8 . . ?
N12 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N10 C15 N11 112.9(5) . . ?
N10 C15 H16' 109.0 . . ?
N11 C15 H16' 109.0 . . ?
N10 C15 H15' 109.0 . . ?
N11 C15 H15' 109.0 . . ?
H16' C15 H15' 107.8 . . ?
N11 C17 N12 115.8(5) . . ?
N11 C17 C19 103.6(5) . . ?
N12 C17 C19 104.5(5) . . ?
N11 C17 H17 110.8 . . ?
N12 C17 H17 110.8 . . ?
C19 C17 H17 110.8 . . ?
O12 C18 N12 126.6(6) . . ?
O12 C18 N14 125.4(6) . . ?
N12 C18 N14 107.9(5) . . ?
N14 C19 N13 113.8(5) . . ?
N14 C19 C17 102.9(5) . . ?
N13 C19 C17 102.3(5) . . ?
N14 C19 H19 112.3 . . ?
N13 C19 H19 112.3 . . ?
C17 C19 H19 112.3 . . ?
O3 C20 N13 127.4(6) . . ?
O3 C20 N11 125.7(6) . . ?
N13 C20 N11 106.9(5) . . ?
N15 C21 N13 113.0(5) . . ?
N15 C21 H24' 109.0 . . ?
N13 C21 H24' 109.0 . . ?
N15 C21 H21' 109.0 . . ?
N13 C21 H21' 109.0 . . ?
H24' C21 H21' 107.8 . . ?
N14 C22 N16 114.0(5) . . ?
N14 C22 H23' 108.7 . . ?
N16 C22 H23' 108.7 . . ?
N14 C22 H26' 108.7 . . ?
N16 C22 H26' 108.7 . . ?
H23' C22 H26' 107.6 . . ?
O2 C23 N17 127.3(6) . . ?
O2 C23 N15 125.9(6) . . ?
N17 C23 N15 106.8(5) . . ?
N18 C24 N17 114.3(5) . . ?
N18 C24 C25 102.9(5) . . ?
N17 C24 C25 103.2(5) . . ?
N18 C24 H24 111.9 . . ?
N17 C24 H24 111.9 . . ?
C25 C24 H24 111.9 . . ?
N16 C25 N15 116.3(5) . . ?
N16 C25 C24 102.4(5) . . ?
N15 C25 C24 103.5(5) . . ?
N16 C25 H33' 111.3 . . ?
N15 C25 H33' 111.3 . . ?
C24 C25 H33' 111.3 . . ?
O11 C26 N18 127.6(6) . . ?
O11 C26 N16 124.7(6) . . ?
N18 C26 N16 107.7(5) . . ?
N17 C27 N19 113.1(5) . . ?
N17 C27 H31' 109.0 . . ?
N19 C27 H31' 109.0 . . ?
N17 C27 H34' 109.0 . . ?
N19 C27 H34' 109.0 . . ?
H31' C27 H34' 107.8 . . ?
N19 C28 N20 115.5(5) . . ?
N19 C28 C31 102.8(5) . . ?
N20 C28 C31 103.7(5) . . ?
N19 C28 H28 111.4 . . ?
N20 C28 H28 111.4 . . ?
C31 C28 H28 111.4 . . ?
N18 C29 N20 113.1(5) . . ?
N18 C29 H35' 109.0 . . ?
N20 C29 H35' 109.0 . . ?
N18 C29 H32' 109.0 . . ?
N20 C29 H32' 109.0 . . ?
H35' C29 H32' 107.8 . . ?
O9 C30 N20 125.0(6) . . ?
O9 C30 N22 126.0(6) . . ?
N20 C30 N22 108.9(5) . . ?
N22 C31 N21 113.5(5) . . ?
N22 C31 C28 104.2(5) . . ?
N21 C31 C28 104.4(5) . . ?
N22 C31 H31 111.4 . . ?
N21 C31 H31 111.4 . . ?
C28 C31 H31 111.4 . . ?
O1 C32 N21 126.8(6) . . ?
O1 C32 N19 126.3(6) . . ?
N21 C32 N19 106.9(5) . . ?
N21 C33 N23 113.0(5) . . ?
N21 C33 H25 109.0 . . ?
N23 C33 H25 109.0 . . ?
N21 C33 H33B 109.0 . . ?
N23 C33 H33B 109.0 . . ?
H25 C33 H33B 107.8 . . ?
N23 C34 N24 114.0(5) . . ?
N23 C34 C36 103.4(5) . . ?
N24 C34 C36 103.9(5) . . ?
N23 C34 H34 111.7 . . ?
N24 C34 H34 111.7 . . ?
C36 C34 H34 111.7 . . ?
N24 C35 N22 114.9(5) . . ?
N24 C35 H35A 108.5 . . ?
N22 C35 H35A 108.5 . . ?
N24 C35 H35B 108.5 . . ?
N22 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N25 C36 N26 115.5(5) . . ?
N25 C36 C34 104.1(5) . . ?
N26 C36 C34 103.6(5) . . ?
N25 C36 H36 111.0 . . ?
N26 C36 H36 111.0 . . ?
C34 C36 H36 111.0 . . ?
O7 C37 N25 127.1(6) . . ?
O7 C37 N23 125.2(6) . . ?
N25 C37 N23 107.7(5) . . ?
O13 C38 N26 126.3(6) . . ?
O13 C38 N24 125.7(6) . . ?
N26 C38 N24 108.0(5) . . ?
N28 C39 N26 112.9(5) . . ?
N28 C39 H39A 109.0 . . ?
N26 C39 H39A 109.0 . . ?
N28 C39 H39B 109.0 . . ?
N26 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N27 C40 N25 114.8(5) . . ?
N27 C40 H40A 108.6 . . ?
N25 C40 H40A 108.6 . . ?
N27 C40 H40B 108.6 . . ?
N25 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
N28 C41 N27 114.9(5) . . ?
N28 C41 C4 102.9(5) . . ?
N27 C41 C4 103.0(5) . . ?
N28 C41 H41 111.7 . . ?
N27 C41 H41 111.7 . . ?
C4 C41 H41 111.7 . . ?
O6 C42 N27 125.8(6) . . ?
O6 C42 N2 126.6(6) . . ?
N27 C42 N2 107.6(5) . . ?
O14 C43 N1 126.2(6) . . ?
O14 C43 N28 126.4(6) . . ?
N1 C43 N28 107.4(5) . . ?
N30 C44 C45 123.6(7) . . ?
N30 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C44 C45 C48 120.7(7) . . ?
C44 C45 H45 119.6 . . ?
C48 C45 H45 119.6 . . ?
N30 C46 C47 122.6(7) . . ?
N30 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 119.0(7) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C45 C48 C47 117.3(6) . . ?
C45 C48 C49 121.9(6) . . ?
C47 C48 C49 120.7(6) . . ?
C50 C49 C52 116.0(6) . . ?
C50 C49 C48 122.2(6) . . ?
C52 C49 C48 121.8(6) . . ?
C51 C50 C49 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 N31 121.2(6) . . ?
C50 C51 H51 119.4 . . ?
N31 C51 H51 119.4 . . ?
C53 C52 C49 121.0(6) . . ?
C53 C52 H52 119.5 . . ?
C49 C52 H52 119.5 . . ?
N31 C53 C52 120.6(7) . . ?
N31 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
N31 C54 C55 111.0(5) . . ?
N31 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N31 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C58 117.5(6) . . ?
C56 C55 C54 120.8(6) . . ?
C58 C55 C54 121.7(6) . . ?
C55 C56 C61 122.1(6) . . ?
C55 C56 H56 118.9 . . ?
C61 C56 H56 118.9 . . ?
C59 C57 C61 119.3(6) . . ?
C59 C57 C60 118.3(6) . . ?
C61 C57 C60 122.4(6) . . ?
C59 C58 C55 121.5(7) . . ?
C59 C58 H58 119.2 . . ?
C55 C58 H58 119.2 . . ?
C58 C59 C57 120.4(7) . . ?
C58 C59 H59 119.8 . . ?
C57 C59 H59 119.8 . . ?
N32 C60 C57 110.8(5) . . ?
N32 C60 H60A 109.5 . . ?
C57 C60 H60A 109.5 . . ?
N32 C60 H60B 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C56 C61 C57 119.2(6) . . ?
C56 C61 H61 120.4 . . ?
C57 C61 H61 120.4 . . ?
N32 C62 C63 119.9(6) . . ?
N32 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 119.9(6) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 118.8(6) . . ?
C63 C64 C67 121.7(6) . . ?
C65 C64 C67 119.4(6) . . ?
C66 C65 C64 118.8(6) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
N32 C66 C65 121.1(6) . . ?
N32 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C71 C67 C68 116.6(7) . . ?
C71 C67 C64 122.2(6) . . ?
C68 C67 C64 121.2(6) . . ?
C69 C68 C67 119.4(7) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
N29 C69 C68 123.9(8) . . ?
N29 C69 H69 118.1 . . ?
C68 C69 H69 118.1 . . ?
N29 C70 C71 122.8(8) . . ?
N29 C70 H70 118.6 . . ?
C71 C70 H70 118.6 . . ?
C67 C71 C70 119.8(8) . . ?
C67 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
N37 C72 C73 124.1(7) . . ?
N37 C72 H72 117.9 . . ?
C73 C72 H72 117.9 . . ?
C72 C73 C74 118.7(6) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C73 C74 C75 117.7(6) . . ?
C73 C74 C77 121.2(6) . . ?
C75 C74 C77 121.1(6) . . ?
C76 C75 C74 119.1(6) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
N37 C76 C75 124.0(6) . . ?
N37 C76 H76 118.0 . . ?
C75 C76 H76 118.0 . . ?
C81 C77 C78 116.2(6) . . ?
C81 C77 C74 121.9(6) . . ?
C78 C77 C74 121.9(6) . . ?
C79 C78 C77 121.5(6) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
N38 C79 C78 119.8(6) . . ?
N38 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
N38 C80 C81 120.5(6) . . ?
N38 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C77 120.3(6) . . ?
C80 C81 H81 119.9 . . ?
C77 C81 H81 119.9 . . ?
N38 C82 C83 109.7(5) . . ?
N38 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
N38 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C84 C83 C88 120.1(6) . . ?
C84 C83 C82 119.7(6) . . ?
C88 C83 C82 120.2(6) . . ?
C83 C84 C85 120.2(7) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 119.0(6) . . ?
C86 C85 H85 120.5 . . ?
C84 C85 H85 120.5 . . ?
C87 C86 C85 120.3(6) . . ?
C87 C86 C89 122.4(6) . . ?
C85 C86 C89 117.2(6) . . ?
C86 C87 C88 120.3(6) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 C87 120.1(6) . . ?
C83 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
N39 C89 C86 111.4(5) . . ?
N39 C89 H89A 109.3 . . ?
C86 C89 H89A 109.3 . . ?
N39 C89 H89B 109.3 . . ?
C86 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
N39 C90 C91 120.9(6) . . ?
N39 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C90 C91 C92 120.1(6) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C93 C92 C91 117.6(6) . . ?
C93 C92 C95 121.3(5) . . ?
C91 C92 C95 121.1(6) . . ?
C94 C93 C92 120.2(6) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
N39 C94 C93 120.7(6) . . ?
N39 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C99 C95 C96 116.9(6) . . ?
C99 C95 C92 120.9(5) . . ?
C96 C95 C92 122.2(5) . . ?
C97 C96 C95 120.2(6) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
N40 C97 C96 123.5(6) . . ?
N40 C97 H97 118.3 . . ?
C96 C97 H97 118.3 . . ?
N40 C98 C99 123.3(6) . . ?
N40 C98 H98 118.3 . . ?
C99 C98 H98 118.3 . . ?
C95 C99 C98 119.7(6) . . ?
C95 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
N33 C100 C101 123.5(7) . . ?
N33 C100 H100 118.3 . . ?
C101 C100 H100 118.3 . . ?
C100 C101 C102 119.5(7) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
C103 C102 C101 117.3(7) . . ?
C103 C102 C105 120.5(6) . . ?
C101 C102 C105 122.1(6) . . ?
C102 C103 C104 118.0(6) . . ?
C102 C103 H103 121.0 . . ?
C104 C103 H103 121.0 . . ?
N33 C104 C103 124.6(7) . . ?
N33 C104 H104 117.7 . . ?
C103 C104 H104 117.7 . . ?
C106 C105 C109 117.1(6) . . ?
C106 C105 C102 121.5(6) . . ?
C109 C105 C102 121.3(6) . . ?
C107 C106 C105 120.6(7) . . ?
C107 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
N34 C107 C106 121.7(7) . . ?
N34 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
N34 C108 C109 121.8(6) . . ?
N34 C108 H108 119.1 . . ?
C109 C108 H108 119.1 . . ?
C108 C109 C105 119.8(6) . . ?
C108 C109 H109 120.1 . . ?
C105 C109 H109 120.1 . . ?
N34 C110 C111 110.5(5) . . ?
N34 C110 H11A 109.5 . . ?
C111 C110 H11A 109.5 . . ?
N34 C110 H11B 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
C115 C111 C112 118.9(6) . . ?
C115 C111 C110 121.2(6) . . ?
C112 C111 C110 120.0(6) . . ?
C113 C112 C111 120.1(6) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0(6) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C116 C114 C113 119.0(6) . . ?
C116 C114 C128 119.9(6) . . ?
C113 C114 C128 121.1(7) . . ?
C116 C115 C111 121.0(7) . . ?
C116 C115 H115 119.5 . . ?
C111 C115 H115 119.5 . . ?
C115 C116 C114 121.0(6) . . ?
C115 C116 H116 119.5 . . ?
C114 C116 H116 119.5 . . ?
C120 C117 C118 122.6(8) . . ?
C120 C117 H117 118.7 . . ?
C118 C117 H117 118.7 . . ?
N35 C118 C117 123.3(8) . . ?
N35 C118 H118 118.3 . . ?
C117 C118 H118 118.3 . . ?
N35 C119 C121 120.4(10) . . ?
N35 C119 H119 119.8 . . ?
C121 C119 H119 119.8 . . ?
C121 C120 C117 111.1(8) . . ?
C121 C120 C122 124.3(7) . . ?
C117 C120 C122 124.6(7) . . ?
C120 C121 C119 124.8(9) . . ?
C120 C121 H121 117.6 . . ?
C119 C121 H121 117.6 . . ?
C125 C122 C123 117.3(8) . . ?
C125 C122 C120 121.7(8) . . ?
C123 C122 C120 121.0(7) . . ?
C124 C123 C122 119.7(8) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
N36 C124 C123 124.5(10) . . ?
N36 C124 H124 117.7 . . ?
C123 C124 H124 117.7 . . ?
C122 C125 C126 119.5(9) . . ?
C122 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
N36 C126 C125 122.4(9) . . ?
N36 C126 H126 118.8 . . ?
C125 C126 H126 118.8 . . ?
C114 C128 N35 112.8(6) . . ?
C114 C128 H12A 109.0 . . ?
N35 C128 H12A 109.0 . . ?
C114 C128 H12B 109.0 . . ?
N35 C128 H12B 109.0 . . ?
H12A C128 H12B 107.8 . . ?
C43 N1 C1 121.9(5) . . ?
C43 N1 C4 112.3(5) . . ?
C1 N1 C4 123.9(5) . . ?
C42 N2 C4 112.5(5) . . ?
C42 N2 C3 122.5(5) . . ?
C4 N2 C3 122.4(5) . . ?
C6 N3 C2 112.1(5) . . ?
C6 N3 C1 122.2(5) . . ?
C2 N3 C1 125.7(5) . . ?
C7 N4 C3 120.5(5) . . ?
C7 N4 C2 111.6(5) . . ?
C3 N4 C2 122.2(5) . . ?
C6 N5 C5 112.1(5) . . ?
C6 N5 C9 119.5(5) . . ?
C5 N5 C9 122.7(5) . . ?
C7 N6 C5 112.5(5) . . ?
C7 N6 C8 122.6(5) . . ?
C5 N6 C8 124.9(5) . . ?
C12 N7 C8 121.3(5) . . ?
C12 N7 C10 112.8(5) . . ?
C8 N7 C10 123.8(5) . . ?
C11 N8 C9 121.8(5) . . ?
C11 N8 C10 111.6(5) . . ?
C9 N8 C10 122.9(5) . . ?
C11 N9 C14 122.4(5) . . ?
C11 N9 C13 111.5(5) . . ?
C14 N9 C13 122.8(5) . . ?
C12 N10 C13 112.4(5) . . ?
C12 N10 C15 121.0(5) . . ?
C13 N10 C15 123.5(5) . . ?
C20 N11 C17 113.2(5) . . ?
C20 N11 C15 122.5(5) . . ?
C17 N11 C15 123.4(5) . . ?
C18 N12 C14 121.3(5) . . ?
C18 N12 C17 111.6(5) . . ?
C14 N12 C17 124.0(5) . . ?
C20 N13 C21 122.4(5) . . ?
C20 N13 C19 113.0(5) . . ?
C21 N13 C19 121.7(5) . . ?
C18 N14 C22 122.9(5) . . ?
C18 N14 C19 112.3(5) . . ?
C22 N14 C19 123.3(5) . . ?
C23 N15 C25 112.0(5) . . ?
C23 N15 C21 120.4(5) . . ?
C25 N15 C21 122.1(5) . . ?
C26 N16 C25 112.6(5) . . ?
C26 N16 C22 122.2(5) . . ?
C25 N16 C22 125.2(5) . . ?
C23 N17 C27 121.6(5) . . ?
C23 N17 C24 113.1(5) . . ?
C27 N17 C24 123.2(5) . . ?
C26 N18 C24 113.0(5) . . ?
C26 N18 C29 120.9(5) . . ?
C24 N18 C29 122.3(5) . . ?
C32 N19 C28 113.5(5) . . ?
C32 N19 C27 122.0(5) . . ?
C28 N19 C27 123.5(5) . . ?
C30 N20 C28 112.0(5) . . ?
C30 N20 C29 122.3(5) . . ?
C28 N20 C29 123.2(5) . . ?
C32 N21 C33 121.6(5) . . ?
C32 N21 C31 111.7(5) . . ?
C33 N21 C31 121.3(5) . . ?
C30 N22 C35 122.5(5) . . ?
C30 N22 C31 111.0(5) . . ?
C35 N22 C31 124.6(5) . . ?
C37 N23 C33 122.1(5) . . ?
C37 N23 C34 111.6(5) . . ?
C33 N23 C34 124.3(5) . . ?
C38 N24 C35 122.8(5) . . ?
C38 N24 C34 111.4(5) . . ?
C35 N24 C34 123.6(5) . . ?
C37 N25 C36 112.6(5) . . ?
C37 N25 C40 121.3(5) . . ?
C36 N25 C40 125.3(5) . . ?
C38 N26 C36 113.0(5) . . ?
C38 N26 C39 122.5(5) . . ?
C36 N26 C39 122.9(5) . . ?
C42 N27 C40 123.7(5) . . ?
C42 N27 C41 112.7(5) . . ?
C40 N27 C41 122.6(5) . . ?
C43 N28 C39 121.5(5) . . ?
C43 N28 C41 112.8(5) . . ?
C39 N28 C41 123.7(5) . . ?
C69 N29 C70 117.2(7) . . ?
C44 N30 C46 116.8(6) . . ?
C53 N31 C51 119.9(6) . . ?
C53 N31 C54 121.5(6) . . ?
C51 N31 C54 118.5(5) . . ?
C62 N32 C66 121.3(6) . . ?
C62 N32 C60 120.0(6) . . ?
C66 N32 C60 118.7(6) . . ?
C104 N33 C100 116.9(7) . . ?
C107 N34 C108 118.9(6) . . ?
C107 N34 C110 121.7(6) . . ?
C108 N34 C110 119.5(5) . . ?
C118 N35 C119 117.6(8) . . ?
C118 N35 C128 122.9(7) . . ?
C119 N35 C128 119.4(7) . . ?
C124 N36 C126 116.4(9) . . ?
C72 N37 C76 116.4(6) . . ?
C79 N38 C80 121.6(6) . . ?
C79 N38 C82 120.4(6) . . ?
C80 N38 C82 118.0(6) . . ?
C90 N39 C94 120.3(6) . . ?
C90 N39 C89 119.5(6) . . ?
C94 N39 C89 120.0(6) . . ?
C98 N40 C97 116.3(6) . . ?
H15B O15 H15A 105.1 . . ?
H16A O16 H16B 106.2 . . ?
H17A O17 H17B 133.8 . . ?
H18A O18 H18B 88.2 . . ?
H19B O19 H19A 89.0 . . ?
H20B O20 H20A 128.2 . . ?
H21A O21 H21B 149.5 . . ?
H22B O22 H22A 109.2 . . ?
H23B O23 H23A 126.8 . . ?
H24B O24 H24A 97.9 . . ?
H25A O25 H25B 152.9 . . ?
H26A O26 H26B 117.1 . . ?
H27A O27 H27B 111.2 . . ?
H29B O29 H29A 109.6 . . ?

_refine_diff_density_max         1.882
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.132

