# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1450975'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2016-03-17 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         'C42 H45 Br3 N6 O3, C H2 Cl2'
_chemical_formula_sum            'C43 H47 Br3 Cl2 N6 O3'
_chemical_formula_weight         1006.49

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.614(2)
_cell_length_b                   14.2436(4)
_cell_length_c                   24.5030(10)
_cell_angle_alpha                90
_cell_angle_beta                 124.645(7)
_cell_angle_gamma                90
_cell_volume                     9077.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7170
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
Empirical absorption correction in SCALE3 ABSPACK.
CrysAlisPro, Agilent Technologies, v.1.171.36.28
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            52081
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.860
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7995
_reflns_number_gt                5899
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+18.4788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7995
_refine_ls_number_parameters     544
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.71240(14) 0.5441(3) 0.63236(17) 0.0199(9) Uani 1 1 d . . . . .
H1 H 0.6793 0.5375 0.5877 0.024 Uiso 1 1 calc R U . . .
C2 C 0.72684(13) 0.6480(3) 0.64648(18) 0.0196(9) Uani 1 1 d . . . . .
H2 H 0.7578 0.6558 0.6930 0.023 Uiso 1 1 calc R U . . .
C3 C 0.73794(15) 0.6876(3) 0.5978(2) 0.0293(10) Uani 1 1 d . . . . .
H3A H 0.7059 0.6870 0.5525 0.035 Uiso 1 1 calc R U . . .
H3B H 0.7494 0.7536 0.6096 0.035 Uiso 1 1 calc R U . . .
C4 C 0.77919(15) 0.6311(3) 0.5983(2) 0.0303(10) Uani 1 1 d . . . . .
H4A H 0.7837 0.6564 0.5643 0.036 Uiso 1 1 calc R U . . .
H4B H 0.8123 0.6376 0.6422 0.036 Uiso 1 1 calc R U . . .
C5 C 0.76473(15) 0.5288(3) 0.58450(19) 0.0298(10) Uani 1 1 d . . . . .
H5A H 0.7930 0.4931 0.5878 0.036 Uiso 1 1 calc R U . . .
H5B H 0.7336 0.5216 0.5388 0.036 Uiso 1 1 calc R U . . .
C6 C 0.75433(15) 0.4887(3) 0.63387(19) 0.0252(9) Uani 1 1 d . . . . .
H6A H 0.7436 0.4222 0.6228 0.030 Uiso 1 1 calc R U . . .
H6B H 0.7863 0.4908 0.6792 0.030 Uiso 1 1 calc R U . . .
N1 N 0.70603(11) 0.5069(2) 0.68280(14) 0.0200(7) Uani 1 1 d . . . . .
N2 N 0.68370(11) 0.6987(2) 0.63826(15) 0.0231(8) Uani 1 1 d . . . . .
C7 C 0.68577(14) 0.7372(3) 0.68675(19) 0.0225(9) Uani 1 1 d . . . . .
H7 H 0.7170 0.7359 0.7297 0.027 Uiso 1 1 calc R U . . .
C8 C 0.64065(14) 0.7832(3) 0.67704(18) 0.0218(9) Uani 1 1 d . . . . .
C9 C 0.59363(15) 0.7834(3) 0.61285(19) 0.0257(10) Uani 1 1 d . . . . .
C10 C 0.54976(14) 0.8243(3) 0.60363(18) 0.0224(9) Uani 1 1 d . . . . .
C11 C 0.55279(14) 0.8667(3) 0.65634(18) 0.0218(9) Uani 1 1 d . . . . .
H11 H 0.5231 0.8947 0.6502 0.026 Uiso 1 1 calc R U . . .
C12 C 0.59903(15) 0.8686(3) 0.71830(18) 0.0228(9) Uani 1 1 d . . . . .
C13 C 0.64266(15) 0.8261(3) 0.72924(19) 0.0229(9) Uani 1 1 d . . . . .
H13 H 0.6738 0.8264 0.7723 0.028 Uiso 1 1 calc R U . . .
C14 C 0.50090(14) 0.8202(3) 0.53738(18) 0.0233(9) Uani 1 1 d . . . . .
H14 H 0.4990 0.7826 0.5040 0.028 Uiso 1 1 calc R U . . .
O1 O 0.59086(10) 0.7467(2) 0.56062(12) 0.0393(8) Uani 1 1 d . . . . .
H1A H 0.6195 0.7236 0.5731 0.047 Uiso 1 1 calc R U . . .
Br1 Br 0.60164(2) 0.93241(3) 0.78862(2) 0.02963(12) Uani 1 1 d . . . . .
C15 C 0.41499(14) 0.8539(3) 0.45599(18) 0.0214(9) Uani 1 1 d . . . . .
H15 H 0.4197 0.7991 0.4344 0.026 Uiso 1 1 calc R U . . .
C16 C 0.36889(14) 0.8351(3) 0.45968(18) 0.0218(9) Uani 1 1 d . . . . .
H16 H 0.3650 0.8884 0.4831 0.026 Uiso 1 1 calc R U . . .
C17 C 0.31987(14) 0.8259(3) 0.38981(19) 0.0285(10) Uani 1 1 d . . . . .
H17A H 0.3226 0.7705 0.3676 0.034 Uiso 1 1 calc R U . . .
H17B H 0.2901 0.8165 0.3925 0.034 Uiso 1 1 calc R U . . .
C18 C 0.31150(15) 0.9138(3) 0.34938(19) 0.0302(10) Uani 1 1 d . . . . .
H18A H 0.2804 0.9055 0.3038 0.036 Uiso 1 1 calc R U . . .
H18B H 0.3056 0.9680 0.3695 0.036 Uiso 1 1 calc R U . . .
C19 C 0.35705(15) 0.9346(3) 0.34607(19) 0.0310(10) Uani 1 1 d . . . . .
H19A H 0.3510 0.9942 0.3218 0.037 Uiso 1 1 calc R U . . .
H19B H 0.3608 0.8838 0.3216 0.037 Uiso 1 1 calc R U . . .
C20 C 0.40609(14) 0.9425(3) 0.41544(19) 0.0271(10) Uani 1 1 d . . . . .
H20A H 0.4037 0.9976 0.4382 0.033 Uiso 1 1 calc R U . . .
H20B H 0.4357 0.9523 0.4124 0.033 Uiso 1 1 calc R U . . .
N3 N 0.46123(12) 0.8651(2) 0.52344(15) 0.0233(8) Uani 1 1 d . . . . .
N4 N 0.37836(12) 0.7487(2) 0.49686(15) 0.0235(8) Uani 1 1 d . . . . .
C21 C 0.39038(14) 0.7537(3) 0.55629(19) 0.0230(9) Uani 1 1 d . . . . .
H21 H 0.3906 0.8134 0.5738 0.028 Uiso 1 1 calc R U . . .
C22 C 0.40370(14) 0.6707(3) 0.59791(18) 0.0197(9) Uani 1 1 d . . . . .
C23 C 0.40498(14) 0.5815(3) 0.57422(18) 0.0208(9) Uani 1 1 d . . . . .
C24 C 0.42020(14) 0.5028(3) 0.61543(18) 0.0195(9) Uani 1 1 d . . . . .
C25 C 0.43259(14) 0.5136(3) 0.67943(18) 0.0212(9) Uani 1 1 d . . . . .
H25 H 0.4435 0.4608 0.7081 0.025 Uiso 1 1 calc R U . . .
C26 C 0.42914(14) 0.6012(3) 0.70165(19) 0.0234(9) Uani 1 1 d . . . . .
C27 C 0.41550(14) 0.6791(3) 0.66161(19) 0.0249(9) Uani 1 1 d . . . . .
H27 H 0.4142 0.7389 0.6777 0.030 Uiso 1 1 calc R U . . .
C28 C 0.42296(13) 0.4096(3) 0.59198(18) 0.0186(9) Uani 1 1 d . . . . .
H28 H 0.4178 0.4047 0.5499 0.022 Uiso 1 1 calc R U . . .
O2 O 0.39205(11) 0.56959(19) 0.51157(12) 0.0300(7) Uani 1 1 d . . . . .
H2A H 0.3859 0.6221 0.4929 0.036 Uiso 1 1 calc R U . . .
Br2 Br 0.44364(2) 0.61230(3) 0.78824(2) 0.03452(13) Uani 1 1 d . . . . .
C29 C 0.43319(13) 0.2469(3) 0.59655(17) 0.0164(8) Uani 1 1 d . . . . .
H29 H 0.4307 0.2598 0.5547 0.020 Uiso 1 1 calc R U . . .
C30 C 0.48355(13) 0.1955(2) 0.64583(17) 0.0165(8) Uani 1 1 d . . . . .
H30 H 0.4862 0.1856 0.6881 0.020 Uiso 1 1 calc R U . . .
C31 C 0.48397(14) 0.0998(3) 0.61785(19) 0.0209(9) Uani 1 1 d . . . . .
H31A H 0.4822 0.1089 0.5765 0.025 Uiso 1 1 calc R U . . .
H31B H 0.5166 0.0670 0.6502 0.025 Uiso 1 1 calc R U . . .
C32 C 0.43869(14) 0.0397(3) 0.60323(19) 0.0239(9) Uani 1 1 d . . . . .
H32A H 0.4392 -0.0210 0.5839 0.029 Uiso 1 1 calc R U . . .
H32B H 0.4419 0.0265 0.6451 0.029 Uiso 1 1 calc R U . . .
C33 C 0.38790(14) 0.0896(3) 0.55508(19) 0.0225(9) Uani 1 1 d . . . . .
H33A H 0.3592 0.0515 0.5488 0.027 Uiso 1 1 calc R U . . .
H33B H 0.3828 0.0961 0.5115 0.027 Uiso 1 1 calc R U . . .
C34 C 0.38729(14) 0.1866(3) 0.58112(19) 0.0217(9) Uani 1 1 d . . . . .
H34A H 0.3882 0.1794 0.6219 0.026 Uiso 1 1 calc R U . . .
H34B H 0.3549 0.2191 0.5476 0.026 Uiso 1 1 calc R U . . .
N5 N 0.43195(11) 0.3350(2) 0.62570(14) 0.0179(7) Uani 1 1 d . . . . .
N6 N 0.52723(11) 0.2521(2) 0.65993(15) 0.0184(7) Uani 1 1 d . . . . .
C35 C 0.55988(13) 0.2775(3) 0.71964(18) 0.0180(8) Uani 1 1 d . . . . .
H35 H 0.5548 0.2586 0.7527 0.022 Uiso 1 1 calc R U . . .
C36 C 0.60475(13) 0.3343(3) 0.73921(17) 0.0174(8) Uani 1 1 d . . . . .
C37 C 0.61304(13) 0.3683(3) 0.69214(17) 0.0164(8) Uani 1 1 d . . . . .
C38 C 0.65556(13) 0.4257(3) 0.71193(17) 0.0173(8) Uani 1 1 d . . . . .
C39 C 0.68877(14) 0.4489(3) 0.77881(17) 0.0216(9) Uani 1 1 d . . . . .
H39 H 0.7176 0.4881 0.7930 0.026 Uiso 1 1 calc R U . . .
C40 C 0.68028(14) 0.4156(3) 0.82437(17) 0.0205(9) Uani 1 1 d . . . . .
C41 C 0.63911(13) 0.3590(3) 0.80617(17) 0.0187(9) Uani 1 1 d . . . . .
H41 H 0.6339 0.3368 0.8385 0.022 Uiso 1 1 calc R U . . .
C42 C 0.66486(14) 0.4635(3) 0.66393(18) 0.0198(9) Uani 1 1 d . . . . .
H42 H 0.6396 0.4552 0.6178 0.024 Uiso 1 1 calc R U . . .
O3 O 0.58031(9) 0.34645(19) 0.62729(11) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.5583 0.3079 0.6225 0.026 Uiso 1 1 calc R U . . .
Br3 Br 0.72548(2) 0.45230(3) 0.91542(2) 0.03319(13) Uani 1 1 d . . . . .
C1S C 0.7607(3) 0.8052(6) 1.0091(4) 0.048(3) Uani 0.5 1 d D . P A -1
H1S1 H 0.7441 0.8559 1.0182 0.058 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.7895 0.8336 1.0096 0.058 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.7168(2) 0.7626(5) 0.9310(3) 0.064(2) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.7857(3) 0.7245(6) 1.0726(4) 0.113(3) Uani 0.5 1 d D . P A -1
C2S C 0.4895(4) 0.4846(7) 0.5045(5) 0.033(2) Uani 0.5 1 d . . P B -1
H2S1 H 0.5019 0.4339 0.5379 0.040 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.4548 0.5035 0.4915 0.040 Uiso 0.5 1 calc R U P B -1
Cl3 Cl 0.53173(9) 0.58209(18) 0.53995(12) 0.0441(6) Uani 0.5 1 d . . P B -1
Cl4 Cl 0.48580(12) 0.4428(2) 0.43566(14) 0.0611(8) Uani 0.5 1 d . . P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.460(4) . ?
C1 C6 1.525(5) . ?
C1 C2 1.529(5) . ?
C1 H1 1.0000 . ?
C2 N2 1.452(5) . ?
C2 C3 1.530(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.526(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.508(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 C42 1.268(4) . ?
N2 C7 1.276(5) . ?
C7 C8 1.461(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.386(5) . ?
C8 C9 1.423(5) . ?
C9 O1 1.338(4) . ?
C9 C10 1.399(5) . ?
C10 C11 1.379(5) . ?
C10 C14 1.474(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 Br1 1.908(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.270(4) . ?
C14 H14 0.9500 . ?
O1 H1A 0.8400 . ?
C15 N3 1.465(4) . ?
C15 C20 1.531(5) . ?
C15 C16 1.534(5) . ?
C15 H15 1.0000 . ?
C16 N4 1.457(5) . ?
C16 C17 1.527(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.523(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N4 C21 1.281(5) . ?
C21 C22 1.458(5) . ?
C21 H21 0.9500 . ?
C22 C27 1.388(5) . ?
C22 C23 1.407(5) . ?
C23 O2 1.356(4) . ?
C23 C24 1.398(5) . ?
C24 C25 1.392(5) . ?
C24 C28 1.468(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(5) . ?
C26 Br2 1.905(4) . ?
C27 H27 0.9500 . ?
C28 N5 1.275(4) . ?
C28 H28 0.9500 . ?
O2 H2A 0.8400 . ?
C29 N5 1.455(4) . ?
C29 C30 1.531(5) . ?
C29 C34 1.537(5) . ?
C29 H29 1.0000 . ?
C30 N6 1.461(4) . ?
C30 C31 1.529(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.526(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N6 C35 1.273(4) . ?
C35 C36 1.457(5) . ?
C35 H35 0.9500 . ?
C36 C41 1.403(5) . ?
C36 C37 1.406(5) . ?
C37 O3 1.350(4) . ?
C37 C38 1.404(5) . ?
C38 C39 1.393(5) . ?
C38 C42 1.467(5) . ?
C39 C40 1.372(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(5) . ?
C40 Br3 1.915(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O3 H3 0.8400 . ?
C1S Cl1 1.714(10) . ?
C1S Cl2 1.723(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4 1.728(10) . ?
C2S Cl3 1.774(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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 C6 109.2(3) . . ?
N1 C1 C2 109.1(3) . . ?
C6 C1 C2 110.6(3) . . ?
N1 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
N2 C2 C1 108.3(3) . . ?
N2 C2 C3 108.8(3) . . ?
C1 C2 C3 110.6(3) . . ?
N2 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C3 C2 111.9(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.1(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 111.2(3) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C42 N1 C1 118.4(3) . . ?
C7 N2 C2 122.5(3) . . ?
N2 C7 C8 120.8(3) . . ?
N2 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C13 C8 C9 119.4(3) . . ?
C13 C8 C7 121.3(3) . . ?
C9 C8 C7 119.4(3) . . ?
O1 C9 C10 119.2(3) . . ?
O1 C9 C8 121.0(3) . . ?
C10 C9 C8 119.7(4) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 C14 121.4(3) . . ?
C9 C10 C14 118.9(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 Br1 118.4(3) . . ?
C13 C12 Br1 120.4(3) . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N3 C14 C10 122.1(4) . . ?
N3 C14 H14 118.9 . . ?
C10 C14 H14 118.9 . . ?
C9 O1 H1A 109.5 . . ?
N3 C15 C20 109.8(3) . . ?
N3 C15 C16 108.9(3) . . ?
C20 C15 C16 110.6(3) . . ?
N3 C15 H15 109.1 . . ?
C20 C15 H15 109.1 . . ?
C16 C15 H15 109.1 . . ?
N4 C16 C17 110.2(3) . . ?
N4 C16 C15 108.7(3) . . ?
C17 C16 C15 110.0(3) . . ?
N4 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C18 C17 C16 110.4(3) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 110.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 111.0(3) . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C14 N3 C15 116.6(3) . . ?
C21 N4 C16 119.1(3) . . ?
N4 C21 C22 122.1(4) . . ?
N4 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C27 C22 C23 119.3(4) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 120.6(3) . . ?
O2 C23 C24 118.4(3) . . ?
O2 C23 C22 121.2(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 C28 120.0(3) . . ?
C23 C24 C28 121.0(3) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 Br2 120.4(3) . . ?
C25 C26 Br2 119.2(3) . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
N5 C28 C24 122.7(3) . . ?
N5 C28 H28 118.6 . . ?
C24 C28 H28 118.6 . . ?
C23 O2 H2A 109.5 . . ?
N5 C29 C30 109.3(3) . . ?
N5 C29 C34 108.5(3) . . ?
C30 C29 C34 109.9(3) . . ?
N5 C29 H29 109.7 . . ?
C30 C29 H29 109.7 . . ?
C34 C29 H29 109.7 . . ?
N6 C30 C31 110.5(3) . . ?
N6 C30 C29 110.0(3) . . ?
C31 C30 C29 110.1(3) . . ?
N6 C30 H30 108.8 . . ?
C31 C30 H30 108.8 . . ?
C29 C30 H30 108.8 . . ?
C32 C31 C30 111.1(3) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.8(3) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 110.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 112.0(3) . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C29 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C28 N5 C29 117.3(3) . . ?
C35 N6 C30 117.9(3) . . ?
N6 C35 C36 122.5(3) . . ?
N6 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C41 C36 C37 119.4(3) . . ?
C41 C36 C35 119.1(3) . . ?
C37 C36 C35 121.4(3) . . ?
O3 C37 C38 118.9(3) . . ?
O3 C37 C36 120.7(3) . . ?
C38 C37 C36 120.4(3) . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 C42 119.7(3) . . ?
C37 C38 C42 121.7(3) . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.8(3) . . ?
C39 C40 Br3 119.5(3) . . ?
C41 C40 Br3 118.7(3) . . ?
C40 C41 C36 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C36 C41 H41 120.4 . . ?
N1 C42 C38 121.3(3) . . ?
N1 C42 H42 119.4 . . ?
C38 C42 H42 119.4 . . ?
C37 O3 H3 109.5 . . ?
Cl1 C1S Cl2 116.0(7) . . ?
Cl1 C1S H1S1 108.3 . . ?
Cl2 C1S H1S1 108.3 . . ?
Cl1 C1S H1S2 108.3 . . ?
Cl2 C1S H1S2 108.3 . . ?
H1S1 C1S H1S2 107.4 . . ?
Cl4 C2S Cl3 111.2(4) . . ?
Cl4 C2S H2S1 109.4 . . ?
Cl3 C2S H2S1 109.4 . . ?
Cl4 C2S H2S2 109.4 . . ?
Cl3 C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?

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 N2 -65.3(4) . . . . ?
C6 C1 C2 N2 174.7(3) . . . . ?
N1 C1 C2 C3 175.6(3) . . . . ?
C6 C1 C2 C3 55.6(4) . . . . ?
N2 C2 C3 C4 -174.0(3) . . . . ?
C1 C2 C3 C4 -55.2(4) . . . . ?
C2 C3 C4 C5 55.6(4) . . . . ?
C3 C4 C5 C6 -55.8(4) . . . . ?
N1 C1 C6 C5 -176.7(3) . . . . ?
C2 C1 C6 C5 -56.7(4) . . . . ?
C4 C5 C6 C1 56.9(4) . . . . ?
C6 C1 N1 C42 -111.0(4) . . . . ?
C2 C1 N1 C42 128.1(4) . . . . ?
C1 C2 N2 C7 112.7(4) . . . . ?
C3 C2 N2 C7 -127.1(4) . . . . ?
C2 N2 C7 C8 -176.7(3) . . . . ?
N2 C7 C8 C13 -179.3(4) . . . . ?
N2 C7 C8 C9 1.2(6) . . . . ?
C13 C8 C9 O1 176.7(4) . . . . ?
C7 C8 C9 O1 -3.8(6) . . . . ?
C13 C8 C9 C10 -1.8(6) . . . . ?
C7 C8 C9 C10 177.7(4) . . . . ?
O1 C9 C10 C11 -176.6(4) . . . . ?
C8 C9 C10 C11 2.0(6) . . . . ?
O1 C9 C10 C14 4.0(6) . . . . ?
C8 C9 C10 C14 -177.4(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C14 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C13 -1.8(6) . . . . ?
C10 C11 C12 Br1 177.6(3) . . . . ?
C9 C8 C13 C12 -0.1(6) . . . . ?
C7 C8 C13 C12 -179.6(3) . . . . ?
C11 C12 C13 C8 1.9(6) . . . . ?
Br1 C12 C13 C8 -177.5(3) . . . . ?
C11 C10 C14 N3 9.1(6) . . . . ?
C9 C10 C14 N3 -171.5(4) . . . . ?
N3 C15 C16 N4 -60.9(4) . . . . ?
C20 C15 C16 N4 178.3(3) . . . . ?
N3 C15 C16 C17 178.3(3) . . . . ?
C20 C15 C16 C17 57.5(4) . . . . ?
N4 C16 C17 C18 -176.6(3) . . . . ?
C15 C16 C17 C18 -56.9(4) . . . . ?
C16 C17 C18 C19 56.6(4) . . . . ?
C17 C18 C19 C20 -55.8(4) . . . . ?
C18 C19 C20 C15 55.7(4) . . . . ?
N3 C15 C20 C19 -177.5(3) . . . . ?
C16 C15 C20 C19 -57.2(4) . . . . ?
C10 C14 N3 C15 -179.3(3) . . . . ?
C20 C15 N3 C14 -105.7(4) . . . . ?
C16 C15 N3 C14 133.0(3) . . . . ?
C17 C16 N4 C21 -133.8(4) . . . . ?
C15 C16 N4 C21 105.7(4) . . . . ?
C16 N4 C21 C22 -175.9(3) . . . . ?
N4 C21 C22 C27 -178.7(4) . . . . ?
N4 C21 C22 C23 1.6(6) . . . . ?
C27 C22 C23 O2 177.7(3) . . . . ?
C21 C22 C23 O2 -2.5(5) . . . . ?
C27 C22 C23 C24 -2.9(5) . . . . ?
C21 C22 C23 C24 176.9(3) . . . . ?
O2 C23 C24 C25 -178.7(3) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
O2 C23 C24 C28 0.9(5) . . . . ?
C22 C23 C24 C28 -178.5(3) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C28 C24 C25 C26 -178.7(3) . . . . ?
C24 C25 C26 C27 -2.7(6) . . . . ?
C24 C25 C26 Br2 177.4(3) . . . . ?
C25 C26 C27 C22 1.7(6) . . . . ?
Br2 C26 C27 C22 -178.4(3) . . . . ?
C23 C22 C27 C26 1.1(6) . . . . ?
C21 C22 C27 C26 -178.7(3) . . . . ?
C25 C24 C28 N5 6.4(6) . . . . ?
C23 C24 C28 N5 -173.2(3) . . . . ?
N5 C29 C30 N6 -61.8(4) . . . . ?
C34 C29 C30 N6 179.3(3) . . . . ?
N5 C29 C30 C31 176.3(3) . . . . ?
C34 C29 C30 C31 57.3(4) . . . . ?
N6 C30 C31 C32 179.7(3) . . . . ?
C29 C30 C31 C32 -58.6(4) . . . . ?
C30 C31 C32 C33 57.4(4) . . . . ?
C31 C32 C33 C34 -55.1(4) . . . . ?
C32 C33 C34 C29 55.1(4) . . . . ?
N5 C29 C34 C33 -175.7(3) . . . . ?
C30 C29 C34 C33 -56.2(4) . . . . ?
C24 C28 N5 C29 179.4(3) . . . . ?
C30 C29 N5 C28 127.2(3) . . . . ?
C34 C29 N5 C28 -113.0(3) . . . . ?
C31 C30 N6 C35 -118.6(4) . . . . ?
C29 C30 N6 C35 119.7(3) . . . . ?
C30 N6 C35 C36 -179.8(3) . . . . ?
N6 C35 C36 C41 -179.7(3) . . . . ?
N6 C35 C36 C37 3.2(6) . . . . ?
C41 C36 C37 O3 -179.3(3) . . . . ?
C35 C36 C37 O3 -2.2(5) . . . . ?
C41 C36 C37 C38 0.6(5) . . . . ?
C35 C36 C37 C38 177.7(3) . . . . ?
O3 C37 C38 C39 179.2(3) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
O3 C37 C38 C42 0.8(5) . . . . ?
C36 C37 C38 C42 -179.1(3) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C42 C38 C39 C40 178.9(4) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C38 C39 C40 Br3 -178.0(3) . . . . ?
C39 C40 C41 C36 0.0(6) . . . . ?
Br3 C40 C41 C36 177.9(3) . . . . ?
C37 C36 C41 C40 -0.2(5) . . . . ?
C35 C36 C41 C40 -177.4(3) . . . . ?
C1 N1 C42 C38 -178.9(3) . . . . ?
C39 C38 C42 N1 9.2(6) . . . . ?
C37 C38 C42 N1 -172.5(4) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_3b_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1450976'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2016-03-17 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         'C45 H54 N6 O3, C2 H3 N'
_chemical_formula_sum            'C47 H57 N7 O3'
_chemical_formula_weight         767.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.1389(2)
_cell_length_b                   20.7594(2)
_cell_length_c                   32.7591(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.6650(10)
_cell_angle_gamma                90
_cell_volume                     9449.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16411
_cell_measurement_theta_min      2.5180
_cell_measurement_theta_max      72.2030

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction in SCALE3 ABSPACK.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            38457
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16672
_reflns_number_gt                13552
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+2.6451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16672
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
O1 O 0.50295(10) 0.31543(6) 0.78036(4) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.4621 0.3055 0.7949 0.041 Uiso 1 1 calc R U . . .
O2 O 0.51301(9) 0.33506(6) 0.59747(4) 0.0339(3) Uani 1 1 d . . . . .
H2 H 0.5691 0.3324 0.6114 0.041 Uiso 1 1 calc R U . . .
O3 O 0.16509(10) 0.31720(6) 0.66704(4) 0.0323(3) Uani 1 1 d . . . . .
H3 H 0.1555 0.3137 0.6411 0.039 Uiso 1 1 calc R U . . .
O4 O 0.40915(9) 0.66336(6) 0.73960(4) 0.0338(3) Uani 1 1 d . . . . .
H4 H 0.3672 0.6672 0.7546 0.041 Uiso 1 1 calc R U . . .
O5 O 0.58877(10) 0.65990(7) 0.91015(4) 0.0394(3) Uani 1 1 d . . . . .
H5 H 0.6459 0.6662 0.9221 0.047 Uiso 1 1 calc R U . . .
O6 O 0.81734(9) 0.66726(6) 0.79380(4) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.8030 0.6729 0.7680 0.038 Uiso 1 1 calc R U . . .
N1 N 0.17831(11) 0.34977(8) 0.78943(5) 0.0313(3) Uani 1 1 d . . . . .
N1S N 0.1066(2) 0.56438(15) 0.55890(9) 0.0890(9) Uani 1 1 d . . . . .
N2 N 0.37663(11) 0.33406(8) 0.82768(5) 0.0320(3) Uani 1 1 d . . . . .
N3 N 0.71706(11) 0.38063(7) 0.72408(5) 0.0300(3) Uani 1 1 d . . . . .
N4 N 0.67868(11) 0.37334(7) 0.63368(5) 0.0308(3) Uani 1 1 d . . . . .
N5 N 0.24512(11) 0.37108(7) 0.53426(5) 0.0312(3) Uani 1 1 d . . . . .
N6 N 0.10930(11) 0.34989(7) 0.58966(5) 0.0307(3) Uani 1 1 d . . . . .
N7 N 0.78953(11) 0.63737(8) 0.71645(4) 0.0304(3) Uani 1 1 d . . . . .
N8 N 0.59954(11) 0.62505(8) 0.66536(5) 0.0332(3) Uani 1 1 d . . . . .
N9 N 0.27276(11) 0.62942(7) 0.77714(5) 0.0297(3) Uani 1 1 d . . . . .
N10 N 0.30981(12) 0.61298(7) 0.86690(5) 0.0347(4) Uani 1 1 d . . . . .
N11 N 0.75532(12) 0.63397(8) 0.95537(5) 0.0376(4) Uani 1 1 d . . . . .
N12 N 0.91798(12) 0.62444(8) 0.91406(5) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.21074(13) 0.29457(9) 0.81645(5) 0.0304(4) Uani 1 1 d . . . . .
H1A H 0.2279 0.2583 0.7991 0.036 Uiso 1 1 calc R U . . .
C1S C 0.1751(2) 0.55471(13) 0.58197(8) 0.0574(6) Uani 1 1 d . . . . .
C2 C 0.29974(13) 0.31337(9) 0.84857(5) 0.0309(4) Uani 1 1 d . . . . .
H2A H 0.2825 0.3498 0.8658 0.037 Uiso 1 1 calc R U . . .
C2S C 0.26139(19) 0.54093(13) 0.61182(8) 0.0581(6) Uani 1 1 d . . . . .
H2S1 H 0.2804 0.4960 0.6088 0.087 Uiso 1 1 calc R U . . .
H2S2 H 0.2491 0.5478 0.6400 0.087 Uiso 1 1 calc R U . . .
H2S3 H 0.3132 0.5696 0.6070 0.087 Uiso 1 1 calc R U . . .
C3 C 0.33315(15) 0.25625(10) 0.87690(6) 0.0383(4) Uani 1 1 d . . . . .
H3A H 0.3540 0.2210 0.8603 0.046 Uiso 1 1 calc R U . . .
H3B H 0.3892 0.2694 0.8981 0.046 Uiso 1 1 calc R U . . .
C4 C 0.25362(16) 0.23187(10) 0.89841(6) 0.0407(5) Uani 1 1 d . . . . .
H4A H 0.2380 0.2654 0.9176 0.049 Uiso 1 1 calc R U . . .
H4B H 0.2763 0.1932 0.9150 0.049 Uiso 1 1 calc R U . . .
C5 C 0.16352(15) 0.21516(11) 0.86699(7) 0.0413(5) Uani 1 1 d . . . . .
H5A H 0.1115 0.2025 0.8818 0.050 Uiso 1 1 calc R U . . .
H5B H 0.1771 0.1781 0.8499 0.050 Uiso 1 1 calc R U . . .
C6 C 0.13058(14) 0.27271(10) 0.83879(6) 0.0354(4) Uani 1 1 d . . . . .
H6A H 0.0732 0.2605 0.8181 0.043 Uiso 1 1 calc R U . . .
H6B H 0.1124 0.3087 0.8556 0.043 Uiso 1 1 calc R U . . .
C7 C 0.40410(13) 0.39238(9) 0.83144(6) 0.0318(4) Uani 1 1 d . . . . .
H7 H 0.3735 0.4206 0.8478 0.038 Uiso 1 1 calc R U . . .
C8 C 0.48089(13) 0.41773(9) 0.81170(6) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.52814(13) 0.37806(9) 0.78691(6) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.60094(13) 0.40359(9) 0.76815(6) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.62438(13) 0.46919(10) 0.77407(6) 0.0344(4) Uani 1 1 d . . . . .
H11 H 0.6731 0.4867 0.7609 0.041 Uiso 1 1 calc R U . . .
C12 C 0.57898(13) 0.50937(9) 0.79847(6) 0.0328(4) Uani 1 1 d . . . . .
C13 C 0.50758(14) 0.48204(9) 0.81684(6) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.4756 0.5085 0.8337 0.040 Uiso 1 1 calc R U . . .
C14 C 0.60666(15) 0.57925(10) 0.80528(7) 0.0410(5) Uani 1 1 d . . . . .
H14A H 0.5498 0.6045 0.8083 0.062 Uiso 1 1 calc R U . . .
H14B H 0.6325 0.5953 0.7814 0.062 Uiso 1 1 calc R U . . .
H14C H 0.6557 0.5834 0.8305 0.062 Uiso 1 1 calc R U . . .
C15 C 0.64974(13) 0.36190(9) 0.74193(6) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.6294 0.3183 0.7382 0.036 Uiso 1 1 calc R U . . .
C16 C 0.76029(13) 0.33227(8) 0.70096(6) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.7169 0.2939 0.6965 0.035 Uiso 1 1 calc R U . . .
C17 C 0.77199(13) 0.35860(9) 0.65871(6) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.8116 0.3988 0.6628 0.037 Uiso 1 1 calc R U . . .
C18 C 0.82225(14) 0.30901(10) 0.63519(6) 0.0372(4) Uani 1 1 d . . . . .
H18A H 0.7800 0.2710 0.6285 0.045 Uiso 1 1 calc R U . . .
H18B H 0.8329 0.3281 0.6087 0.045 Uiso 1 1 calc R U . . .
C19 C 0.91820(14) 0.28772(11) 0.66058(7) 0.0442(5) Uani 1 1 d . . . . .
H19A H 0.9462 0.2537 0.6453 0.053 Uiso 1 1 calc R U . . .
H19B H 0.9632 0.3247 0.6643 0.053 Uiso 1 1 calc R U . . .
C20 C 0.90733(15) 0.26223(10) 0.70268(7) 0.0452(5) Uani 1 1 d . . . . .
H20A H 0.9716 0.2520 0.7191 0.054 Uiso 1 1 calc R U . . .
H20B H 0.8691 0.2220 0.6991 0.054 Uiso 1 1 calc R U . . .
C21 C 0.85769(15) 0.31140(10) 0.72604(6) 0.0383(4) Uani 1 1 d . . . . .
H21A H 0.8996 0.3497 0.7324 0.046 Uiso 1 1 calc R U . . .
H21B H 0.8481 0.2925 0.7527 0.046 Uiso 1 1 calc R U . . .
C22 C 0.65984(14) 0.42918(9) 0.61842(6) 0.0325(4) Uani 1 1 d . . . . .
H22 H 0.7068 0.4622 0.6245 0.039 Uiso 1 1 calc R U . . .
C23 C 0.56784(14) 0.44371(9) 0.59178(6) 0.0321(4) Uani 1 1 d . . . . .
C24 C 0.49709(14) 0.39527(9) 0.58283(5) 0.0301(4) Uani 1 1 d . . . . .
C25 C 0.40707(14) 0.41029(9) 0.55857(6) 0.0321(4) Uani 1 1 d . . . . .
C26 C 0.39209(14) 0.47256(10) 0.54215(6) 0.0362(4) Uani 1 1 d . . . . .
H26 H 0.3320 0.4824 0.5250 0.043 Uiso 1 1 calc R U . . .
C27 C 0.46149(16) 0.52039(9) 0.54994(6) 0.0377(4) Uani 1 1 d . . . . .
C28 C 0.54891(15) 0.50497(10) 0.57530(6) 0.0365(4) Uani 1 1 d . . . . .
H28 H 0.5970 0.5373 0.5815 0.044 Uiso 1 1 calc R U . . .
C29 C 0.44308(18) 0.58690(11) 0.53170(8) 0.0505(6) Uani 1 1 d . . . . .
H29A H 0.4692 0.5899 0.5061 0.076 Uiso 1 1 calc R U . . .
H29B H 0.4744 0.6189 0.5517 0.076 Uiso 1 1 calc R U . . .
H29C H 0.3736 0.5950 0.5255 0.076 Uiso 1 1 calc R U . . .
C30 C 0.33160(14) 0.36058(9) 0.55226(6) 0.0314(4) Uani 1 1 d . . . . .
H30 H 0.3483 0.3183 0.5622 0.038 Uiso 1 1 calc R U . . .
C31 C 0.17916(13) 0.31630(9) 0.53024(5) 0.0315(4) Uani 1 1 d . . . . .
H31 H 0.2106 0.2799 0.5476 0.038 Uiso 1 1 calc R U . . .
C32 C 0.08694(13) 0.33533(9) 0.54532(5) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.0595 0.3747 0.5300 0.038 Uiso 1 1 calc R U . . .
C33 C 0.01213(15) 0.28168(10) 0.53791(6) 0.0386(4) Uani 1 1 d . . . . .
H33A H 0.0361 0.2442 0.5555 0.046 Uiso 1 1 calc R U . . .
H33B H -0.0479 0.2969 0.5463 0.046 Uiso 1 1 calc R U . . .
C34 C -0.00998(15) 0.26063(11) 0.49272(6) 0.0419(5) Uani 1 1 d . . . . .
H34A H -0.0409 0.2965 0.4753 0.050 Uiso 1 1 calc R U . . .
H34B H -0.0555 0.2240 0.4896 0.050 Uiso 1 1 calc R U . . .
C35 C 0.08201(17) 0.24064(11) 0.47807(7) 0.0453(5) Uani 1 1 d . . . . .
H35A H 0.1093 0.2019 0.4936 0.054 Uiso 1 1 calc R U . . .
H35B H 0.0669 0.2295 0.4482 0.054 Uiso 1 1 calc R U . . .
C36 C 0.15563(16) 0.29483(10) 0.48486(6) 0.0390(4) Uani 1 1 d . . . . .
H36A H 0.1303 0.3320 0.4673 0.047 Uiso 1 1 calc R U . . .
H36B H 0.2154 0.2802 0.4761 0.047 Uiso 1 1 calc R U . . .
C37 C 0.08367(13) 0.40386(9) 0.60239(6) 0.0311(4) Uani 1 1 d . . . . .
H37 H 0.0556 0.4349 0.5825 0.037 Uiso 1 1 calc R U . . .
C38 C 0.09575(12) 0.41995(9) 0.64655(6) 0.0284(4) Uani 1 1 d . . . . .
C39 C 0.13296(12) 0.37481(9) 0.67743(6) 0.0295(4) Uani 1 1 d . . . . .
C40 C 0.13343(12) 0.38900(9) 0.71926(6) 0.0284(4) Uani 1 1 d . . . . .
C41 C 0.10114(12) 0.44953(9) 0.72942(6) 0.0307(4) Uani 1 1 d . . . . .
H41 H 0.1012 0.4591 0.7578 0.037 Uiso 1 1 calc R U . . .
C42 C 0.06896(13) 0.49626(9) 0.69963(6) 0.0322(4) Uani 1 1 d . . . . .
C43 C 0.06520(13) 0.47983(9) 0.65798(6) 0.0320(4) Uani 1 1 d . . . . .
H43 H 0.0412 0.5103 0.6370 0.038 Uiso 1 1 calc R U . . .
C44 C 0.04191(15) 0.56339(9) 0.71088(7) 0.0391(4) Uani 1 1 d . . . . .
H44A H 0.0287 0.5634 0.7392 0.059 Uiso 1 1 calc R U . . .
H44B H -0.0157 0.5774 0.6915 0.059 Uiso 1 1 calc R U . . .
H44C H 0.0952 0.5929 0.7093 0.059 Uiso 1 1 calc R U . . .
C45 C 0.16765(12) 0.33980(9) 0.75071(6) 0.0290(4) Uani 1 1 d . . . . .
H45 H 0.1826 0.2983 0.7415 0.035 Uiso 1 1 calc R U . . .
C46 C 0.76852(13) 0.65617(9) 0.67283(5) 0.0314(4) Uani 1 1 d . . . . .
H46 H 0.7793 0.6186 0.6552 0.038 Uiso 1 1 calc R U . . .
C47 C 0.66434(14) 0.67841(9) 0.66091(6) 0.0326(4) Uani 1 1 d . . . . .
H47 H 0.6530 0.7141 0.6799 0.039 Uiso 1 1 calc R U . . .
C48 C 0.64411(16) 0.70337(11) 0.61589(6) 0.0445(5) Uani 1 1 d . . . . .
H48A H 0.6516 0.6677 0.5967 0.053 Uiso 1 1 calc R U . . .
H48B H 0.5770 0.7191 0.6089 0.053 Uiso 1 1 calc R U . . .
C49 C 0.71267(18) 0.75764(11) 0.61038(7) 0.0490(5) Uani 1 1 d . . . . .
H49A H 0.7002 0.7716 0.5810 0.059 Uiso 1 1 calc R U . . .
H49B H 0.7007 0.7948 0.6276 0.059 Uiso 1 1 calc R U . . .
C50 C 0.81634(18) 0.73705(12) 0.62262(7) 0.0488(5) Uani 1 1 d . . . . .
H50A H 0.8588 0.7744 0.6205 0.059 Uiso 1 1 calc R U . . .
H50B H 0.8305 0.7035 0.6032 0.059 Uiso 1 1 calc R U . . .
C51 C 0.83761(15) 0.71077(11) 0.66671(6) 0.0407(5) Uani 1 1 d . . . . .
H51A H 0.8319 0.7460 0.6865 0.049 Uiso 1 1 calc R U . . .
H51B H 0.9046 0.6945 0.6729 0.049 Uiso 1 1 calc R U . . .
C52 C 0.54380(13) 0.63353(9) 0.69120(6) 0.0310(4) Uani 1 1 d . . . . .
H52 H 0.5467 0.6736 0.7054 0.037 Uiso 1 1 calc R U . . .
C53 C 0.47532(13) 0.58507(9) 0.70045(6) 0.0309(4) Uani 1 1 d . . . . .
C54 C 0.41010(13) 0.60171(9) 0.72595(6) 0.0296(4) Uani 1 1 d . . . . .
C55 C 0.34768(13) 0.55535(9) 0.73732(6) 0.0309(4) Uani 1 1 d . . . . .
C56 C 0.35062(13) 0.49291(9) 0.72220(6) 0.0324(4) Uani 1 1 d . . . . .
H56 H 0.3081 0.4616 0.7298 0.039 Uiso 1 1 calc R U . . .
C57 C 0.41361(13) 0.47481(9) 0.69634(6) 0.0317(4) Uani 1 1 d . . . . .
C58 C 0.47581(13) 0.52118(9) 0.68594(6) 0.0316(4) Uani 1 1 d . . . . .
H58 H 0.5199 0.5095 0.6686 0.038 Uiso 1 1 calc R U . . .
C59 C 0.41342(15) 0.40649(10) 0.68009(7) 0.0402(5) Uani 1 1 d . . . . .
H59A H 0.3662 0.4028 0.6542 0.060 Uiso 1 1 calc R U . . .
H59B H 0.3963 0.3767 0.7008 0.060 Uiso 1 1 calc R U . . .
H59C H 0.4776 0.3958 0.6748 0.060 Uiso 1 1 calc R U . . .
C60 C 0.28026(13) 0.57235(9) 0.76429(6) 0.0310(4) Uani 1 1 d . . . . .
H60 H 0.2407 0.5396 0.7725 0.037 Uiso 1 1 calc R U . . .
C61 C 0.20042(13) 0.64415(8) 0.80238(6) 0.0290(4) Uani 1 1 d . . . . .
H61 H 0.1605 0.6049 0.8042 0.035 Uiso 1 1 calc R U . . .
C62 C 0.24872(14) 0.66419(9) 0.84616(6) 0.0323(4) Uani 1 1 d . . . . .
H62 H 0.2890 0.7033 0.8443 0.039 Uiso 1 1 calc R U . . .
C63 C 0.17189(17) 0.68042(10) 0.87179(7) 0.0420(5) Uani 1 1 d . . . . .
H63A H 0.1336 0.6413 0.8748 0.050 Uiso 1 1 calc R U . . .
H63B H 0.2035 0.6944 0.8999 0.050 Uiso 1 1 calc R U . . .
C64 C 0.10517(17) 0.73350(11) 0.85151(7) 0.0471(5) Uani 1 1 d . . . . .
H64A H 0.0541 0.7410 0.8680 0.057 Uiso 1 1 calc R U . . .
H64B H 0.1421 0.7740 0.8513 0.057 Uiso 1 1 calc R U . . .
C65 C 0.05941(14) 0.71574(10) 0.80739(7) 0.0408(5) Uani 1 1 d . . . . .
H65A H 0.0208 0.7525 0.7942 0.049 Uiso 1 1 calc R U . . .
H65B H 0.0155 0.6787 0.8079 0.049 Uiso 1 1 calc R U . . .
C66 C 0.13531(13) 0.69821(9) 0.78178(6) 0.0318(4) Uani 1 1 d . . . . .
H66A H 0.1748 0.7366 0.7787 0.038 Uiso 1 1 calc R U . . .
H66B H 0.1032 0.6844 0.7537 0.038 Uiso 1 1 calc R U . . .
C67 C 0.39574(14) 0.62787(9) 0.88256(6) 0.0326(4) Uani 1 1 d . . . . .
H67 H 0.4175 0.6701 0.8779 0.039 Uiso 1 1 calc R U . . .
C68 C 0.46370(15) 0.58298(9) 0.90762(6) 0.0336(4) Uani 1 1 d . . . . .
C69 C 0.55917(15) 0.60174(9) 0.92120(6) 0.0339(4) Uani 1 1 d . . . . .
C70 C 0.62328(15) 0.55973(10) 0.94643(6) 0.0368(4) Uani 1 1 d . . . . .
C71 C 0.58986(16) 0.49991(10) 0.95702(6) 0.0407(5) Uani 1 1 d . . . . .
H71 H 0.6331 0.4719 0.9742 0.049 Uiso 1 1 calc R U . . .
C72 C 0.49542(16) 0.47977(9) 0.94331(6) 0.0392(4) Uani 1 1 d . . . . .
C73 C 0.43318(15) 0.52252(10) 0.91900(6) 0.0359(4) Uani 1 1 d . . . . .
H73 H 0.3679 0.5103 0.9099 0.043 Uiso 1 1 calc R U . . .
C74 C 0.46102(18) 0.41420(10) 0.95436(8) 0.0491(5) Uani 1 1 d . . . . .
H74A H 0.4780 0.3819 0.9351 0.074 Uiso 1 1 calc R U . . .
H74B H 0.3910 0.4150 0.9523 0.074 Uiso 1 1 calc R U . . .
H74C H 0.4917 0.4031 0.9828 0.074 Uiso 1 1 calc R U . . .
C75 C 0.72219(15) 0.57906(10) 0.96292(6) 0.0390(4) Uani 1 1 d . . . . .
H75 H 0.7634 0.5496 0.9799 0.047 Uiso 1 1 calc R U . . .
C76 C 0.85334(15) 0.65114(10) 0.97565(6) 0.0383(4) Uani 1 1 d . . . . .
H76 H 0.8857 0.6121 0.9896 0.046 Uiso 1 1 calc R U . . .
C77 C 0.91126(15) 0.67560(9) 0.94396(6) 0.0345(4) Uani 1 1 d . . . . .
H77 H 0.8777 0.7136 0.9290 0.041 Uiso 1 1 calc R U . . .
C78 C 1.01207(15) 0.69587(10) 0.96591(6) 0.0391(4) Uani 1 1 d . . . . .
H78A H 1.0470 0.6577 0.9792 0.047 Uiso 1 1 calc R U . . .
H78B H 1.0483 0.7130 0.9452 0.047 Uiso 1 1 calc R U . . .
C79 C 1.00722(18) 0.74696(11) 0.99869(7) 0.0478(5) Uani 1 1 d . . . . .
H79A H 0.9783 0.7867 0.9851 0.057 Uiso 1 1 calc R U . . .
H79B H 1.0731 0.7573 1.0134 0.057 Uiso 1 1 calc R U . . .
C80 C 0.94739(19) 0.72362(13) 1.02995(7) 0.0545(6) Uani 1 1 d . . . . .
H80A H 0.9804 0.6869 1.0459 0.065 Uiso 1 1 calc R U . . .
H80B H 0.9415 0.7587 1.0498 0.065 Uiso 1 1 calc R U . . .
C81 C 0.84802(18) 0.70280(13) 1.00847(7) 0.0509(6) Uani 1 1 d . . . . .
H81A H 0.8125 0.7406 0.9951 0.061 Uiso 1 1 calc R U . . .
H81B H 0.8122 0.6856 1.0294 0.061 Uiso 1 1 calc R U . . .
C82 C 0.88241(13) 0.63568(9) 0.87623(6) 0.0308(4) Uani 1 1 d . . . . .
H82 H 0.8546 0.6768 0.8690 0.037 Uiso 1 1 calc R U . . .
C83 C 0.88229(12) 0.58793(9) 0.84307(5) 0.0291(4) Uani 1 1 d . . . . .
C84 C 0.84815(12) 0.60626(9) 0.80175(6) 0.0279(4) Uani 1 1 d . . . . .
C85 C 0.84644(13) 0.56086(9) 0.76975(6) 0.0299(4) Uani 1 1 d . . . . .
C86 C 0.87816(14) 0.49852(9) 0.77956(6) 0.0341(4) Uani 1 1 d . . . . .
H86 H 0.8764 0.4682 0.7577 0.041 Uiso 1 1 calc R U . . .
C87 C 0.91239(15) 0.47879(10) 0.82008(6) 0.0379(4) Uani 1 1 d . . . . .
C88 C 0.91369(14) 0.52448(9) 0.85131(6) 0.0357(4) Uani 1 1 d . . . . .
H88 H 0.9368 0.5121 0.8793 0.043 Uiso 1 1 calc R U . . .
C89 C 0.9459(2) 0.41070(11) 0.83008(8) 0.0566(6) Uani 1 1 d . . . . .
H89A H 0.8941 0.3806 0.8188 0.085 Uiso 1 1 calc R U . . .
H89B H 0.9628 0.4054 0.8603 0.085 Uiso 1 1 calc R U . . .
H89C H 1.0024 0.4018 0.8176 0.085 Uiso 1 1 calc R U . . .
C90 C 0.81444(13) 0.57963(9) 0.72640(6) 0.0313(4) Uani 1 1 d . . . . .
H90 H 0.8122 0.5481 0.7052 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.355(2) . ?
O1 H1 0.8400 . ?
O2 C24 1.343(2) . ?
O2 H2 0.8400 . ?
O3 C39 1.345(2) . ?
O3 H3 0.8400 . ?
O4 C54 1.357(2) . ?
O4 H4 0.8400 . ?
O5 C69 1.349(2) . ?
O5 H5 0.8400 . ?
O6 C84 1.349(2) . ?
O6 H6 0.8400 . ?
N1 C45 1.266(2) . ?
N1 C1 1.468(2) . ?
N1S C1S 1.131(4) . ?
N2 C7 1.271(3) . ?
N2 C2 1.453(2) . ?
N3 C15 1.267(2) . ?
N3 C16 1.458(2) . ?
N4 C22 1.271(2) . ?
N4 C17 1.451(2) . ?
N5 C30 1.274(2) . ?
N5 C31 1.461(2) . ?
N6 C37 1.271(2) . ?
N6 C32 1.460(2) . ?
N7 C90 1.275(3) . ?
N7 C46 1.458(2) . ?
N8 C52 1.271(2) . ?
N8 C47 1.462(2) . ?
N9 C60 1.268(2) . ?
N9 C61 1.462(2) . ?
N10 C67 1.267(3) . ?
N10 C62 1.456(2) . ?
N11 C75 1.274(3) . ?
N11 C76 1.466(3) . ?
N12 C82 1.270(2) . ?
N12 C77 1.460(2) . ?
C1 C6 1.527(3) . ?
C1 C2 1.534(3) . ?
C1 H1A 1.0000 . ?
C1S C2S 1.444(4) . ?
C2 C3 1.526(3) . ?
C2 H2A 1.0000 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.461(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.409(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.477(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C14 1.508(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.525(3) . ?
C16 C21 1.530(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.536(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.512(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.458(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.388(3) . ?
C23 C24 1.410(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.401(3) . ?
C25 C30 1.471(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 C29 1.508(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C36 1.529(3) . ?
C31 C32 1.529(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.524(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.519(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.464(3) . ?
C37 H37 0.9500 . ?
C38 C43 1.390(3) . ?
C38 C39 1.408(3) . ?
C39 C40 1.400(3) . ?
C40 C41 1.398(3) . ?
C40 C45 1.468(3) . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(3) . ?
C42 C44 1.509(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C46 C47 1.524(3) . ?
C46 C51 1.533(3) . ?
C46 H46 1.0000 . ?
C47 C48 1.539(3) . ?
C47 H47 1.0000 . ?
C48 C49 1.519(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.508(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.521(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.466(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(3) . ?
C53 C58 1.409(3) . ?
C54 C55 1.402(3) . ?
C55 C56 1.391(3) . ?
C55 C60 1.458(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(3) . ?
C57 C59 1.515(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 C66 1.527(2) . ?
C61 C62 1.528(3) . ?
C61 H61 1.0000 . ?
C62 C63 1.528(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.521(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.516(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.524(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.474(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.396(3) . ?
C68 C73 1.400(3) . ?
C69 C70 1.410(3) . ?
C70 C71 1.395(3) . ?
C70 C75 1.459(3) . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.392(3) . ?
C72 C74 1.512(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C76 C77 1.523(3) . ?
C76 C81 1.530(3) . ?
C76 H76 1.0000 . ?
C77 C78 1.532(3) . ?
C77 H77 1.0000 . ?
C78 C79 1.520(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.523(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.513(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.470(3) . ?
C82 H82 0.9500 . ?
C83 C88 1.400(3) . ?
C83 C84 1.403(3) . ?
C84 C85 1.406(3) . ?
C85 C86 1.388(3) . ?
C85 C90 1.462(3) . ?
C86 C87 1.388(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(3) . ?
C87 C89 1.507(3) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 H1 109.5 . . ?
C24 O2 H2 109.5 . . ?
C39 O3 H3 109.5 . . ?
C54 O4 H4 109.5 . . ?
C69 O5 H5 109.5 . . ?
C84 O6 H6 109.5 . . ?
C45 N1 C1 116.24(16) . . ?
C7 N2 C2 118.56(16) . . ?
C15 N3 C16 116.84(15) . . ?
C22 N4 C17 121.13(16) . . ?
C30 N5 C31 116.77(16) . . ?
C37 N6 C32 119.10(16) . . ?
C90 N7 C46 119.94(16) . . ?
C52 N8 C47 116.03(16) . . ?
C60 N9 C61 119.57(16) . . ?
C67 N10 C62 116.90(16) . . ?
C75 N11 C76 118.70(17) . . ?
C82 N12 C77 117.26(16) . . ?
N1 C1 C6 110.12(15) . . ?
N1 C1 C2 109.87(15) . . ?
C6 C1 C2 109.52(15) . . ?
N1 C1 H1A 109.1 . . ?
C6 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1S C1S C2S 178.5(3) . . ?
N2 C2 C3 109.99(15) . . ?
N2 C2 C1 110.03(14) . . ?
C3 C2 C1 109.99(15) . . ?
N2 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4 C3 C2 111.61(17) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.15(16) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.71(17) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 110.59(16) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 122.64(17) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C13 C8 C9 118.98(18) . . ?
C13 C8 C7 120.01(17) . . ?
C9 C8 C7 121.01(17) . . ?
O1 C9 C10 119.19(16) . . ?
O1 C9 C8 120.90(17) . . ?
C10 C9 C8 119.90(17) . . ?
C9 C10 C11 118.72(17) . . ?
C9 C10 C15 119.67(16) . . ?
C11 C10 C15 121.59(17) . . ?
C12 C11 C10 122.52(18) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C11 116.97(17) . . ?
C13 C12 C14 121.23(18) . . ?
C11 C12 C14 121.79(18) . . ?
C12 C13 C8 122.90(18) . . ?
C12 C13 H13 118.5 . . ?
C8 C13 H13 118.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C10 124.08(17) . . ?
N3 C15 H15 118.0 . . ?
C10 C15 H15 118.0 . . ?
N3 C16 C17 110.54(15) . . ?
N3 C16 C21 109.77(15) . . ?
C17 C16 C21 110.53(16) . . ?
N3 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C21 C16 H16 108.6 . . ?
N4 C17 C16 110.38(15) . . ?
N4 C17 C18 108.33(15) . . ?
C16 C17 C18 110.66(16) . . ?
N4 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
C19 C18 C17 111.68(16) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.71(17) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.98(18) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C16 111.88(17) . . ?
C20 C21 H21A 109.2 . . ?
C16 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C16 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N4 C22 C23 121.54(17) . . ?
N4 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C28 C23 C24 119.60(18) . . ?
C28 C23 C22 120.59(17) . . ?
C24 C23 C22 119.80(17) . . ?
O2 C24 C25 118.88(17) . . ?
O2 C24 C23 121.59(17) . . ?
C25 C24 C23 119.53(17) . . ?
C26 C25 C24 118.59(17) . . ?
C26 C25 C30 122.62(17) . . ?
C24 C25 C30 118.77(17) . . ?
C27 C26 C25 122.60(18) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.71(18) . . ?
C26 C27 C29 121.24(19) . . ?
C28 C27 C29 121.05(19) . . ?
C23 C28 C27 121.90(18) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C25 123.63(17) . . ?
N5 C30 H30 118.2 . . ?
C25 C30 H30 118.2 . . ?
N5 C31 C36 109.57(15) . . ?
N5 C31 C32 109.76(15) . . ?
C36 C31 C32 110.15(15) . . ?
N5 C31 H31 109.1 . . ?
C36 C31 H31 109.1 . . ?
C32 C31 H31 109.1 . . ?
N6 C32 C33 109.02(15) . . ?
N6 C32 C31 109.53(14) . . ?
C33 C32 C31 111.58(16) . . ?
N6 C32 H32 108.9 . . ?
C33 C32 H32 108.9 . . ?
C31 C32 H32 108.9 . . ?
C34 C33 C32 112.15(16) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 110.56(17) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.68(18) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C31 112.20(16) . . ?
C35 C36 H36A 109.2 . . ?
C31 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C31 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N6 C37 C38 122.49(17) . . ?
N6 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C43 C38 C39 119.67(17) . . ?
C43 C38 C37 119.03(16) . . ?
C39 C38 C37 121.21(16) . . ?
O3 C39 C40 119.59(16) . . ?
O3 C39 C38 120.58(16) . . ?
C40 C39 C38 119.79(17) . . ?
C41 C40 C39 118.64(17) . . ?
C41 C40 C45 122.57(17) . . ?
C39 C40 C45 118.80(16) . . ?
C42 C41 C40 122.60(17) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 117.55(17) . . ?
C41 C42 C44 122.52(17) . . ?
C43 C42 C44 119.89(18) . . ?
C38 C43 C42 121.59(17) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C40 123.51(17) . . ?
N1 C45 H45 118.2 . . ?
C40 C45 H45 118.2 . . ?
N7 C46 C47 110.13(15) . . ?
N7 C46 C51 107.87(15) . . ?
C47 C46 C51 110.58(16) . . ?
N7 C46 H46 109.4 . . ?
C47 C46 H46 109.4 . . ?
C51 C46 H46 109.4 . . ?
N8 C47 C46 109.81(15) . . ?
N8 C47 C48 109.99(15) . . ?
C46 C47 C48 110.29(16) . . ?
N8 C47 H47 108.9 . . ?
C46 C47 H47 108.9 . . ?
C48 C47 H47 108.9 . . ?
C49 C48 C47 110.73(17) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 111.63(19) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 111.44(18) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C46 111.74(17) . . ?
C50 C51 H51A 109.3 . . ?
C46 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C46 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
N8 C52 C53 123.86(17) . . ?
N8 C52 H52 118.1 . . ?
C53 C52 H52 118.1 . . ?
C54 C53 C58 118.64(17) . . ?
C54 C53 C52 119.21(17) . . ?
C58 C53 C52 122.09(17) . . ?
O4 C54 C53 118.56(17) . . ?
O4 C54 C55 121.00(16) . . ?
C53 C54 C55 120.44(16) . . ?
C56 C55 C54 118.91(17) . . ?
C56 C55 C60 120.48(17) . . ?
C54 C55 C60 120.61(16) . . ?
C57 C56 C55 122.26(18) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 117.95(17) . . ?
C58 C57 C59 121.54(17) . . ?
C56 C57 C59 120.51(18) . . ?
C57 C58 C53 121.79(17) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 C55 122.10(17) . . ?
N9 C60 H60 118.9 . . ?
C55 C60 H60 118.9 . . ?
N9 C61 C66 109.35(15) . . ?
N9 C61 C62 110.48(15) . . ?
C66 C61 C62 110.05(15) . . ?
N9 C61 H61 109.0 . . ?
C66 C61 H61 109.0 . . ?
C62 C61 H61 109.0 . . ?
N10 C62 C61 111.26(15) . . ?
N10 C62 C63 108.97(16) . . ?
C61 C62 C63 109.63(16) . . ?
N10 C62 H62 109.0 . . ?
C61 C62 H62 109.0 . . ?
C63 C62 H62 109.0 . . ?
C64 C63 C62 111.49(17) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 111.15(17) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 111.31(17) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C61 111.13(16) . . ?
C65 C66 H66A 109.4 . . ?
C61 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C61 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
N10 C67 C68 123.28(18) . . ?
N10 C67 H67 118.4 . . ?
C68 C67 H67 118.4 . . ?
C69 C68 C73 119.52(18) . . ?
C69 C68 C67 119.54(17) . . ?
C73 C68 C67 120.91(18) . . ?
O5 C69 C68 119.59(17) . . ?
O5 C69 C70 120.88(18) . . ?
C68 C69 C70 119.53(18) . . ?
C71 C70 C69 119.06(19) . . ?
C71 C70 C75 119.89(18) . . ?
C69 C70 C75 120.99(19) . . ?
C72 C71 C70 122.41(18) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C73 C72 C71 117.41(19) . . ?
C73 C72 C74 120.9(2) . . ?
C71 C72 C74 121.67(19) . . ?
C72 C73 C68 122.05(19) . . ?
C72 C73 H73 119.0 . . ?
C68 C73 H73 119.0 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 C70 122.40(19) . . ?
N11 C75 H75 118.8 . . ?
C70 C75 H75 118.8 . . ?
N11 C76 C77 110.75(15) . . ?
N11 C76 C81 108.89(18) . . ?
C77 C76 C81 110.35(18) . . ?
N11 C76 H76 108.9 . . ?
C77 C76 H76 108.9 . . ?
C81 C76 H76 108.9 . . ?
N12 C77 C76 108.96(16) . . ?
N12 C77 C78 110.15(16) . . ?
C76 C77 C78 110.02(16) . . ?
N12 C77 H77 109.2 . . ?
C76 C77 H77 109.2 . . ?
C78 C77 H77 109.2 . . ?
C79 C78 C77 111.33(18) . . ?
C79 C78 H78A 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C79 C78 H78B 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C78 C79 C80 110.87(19) . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 111.21(18) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 C76 111.4(2) . . ?
C80 C81 H81A 109.4 . . ?
C76 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
C76 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
N12 C82 C83 122.90(17) . . ?
N12 C82 H82 118.6 . . ?
C83 C82 H82 118.6 . . ?
C88 C83 C84 118.78(17) . . ?
C88 C83 C82 122.33(17) . . ?
C84 C83 C82 118.88(16) . . ?
O6 C84 C83 118.83(16) . . ?
O6 C84 C85 121.65(16) . . ?
C83 C84 C85 119.52(17) . . ?
C86 C85 C84 119.48(17) . . ?
C86 C85 C90 120.15(17) . . ?
C84 C85 C90 120.34(17) . . ?
C85 C86 C87 122.49(17) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
C86 C87 C88 117.16(18) . . ?
C86 C87 C89 121.64(18) . . ?
C88 C87 C89 121.19(19) . . ?
C87 C88 C83 122.57(18) . . ?
C87 C88 H88 118.7 . . ?
C83 C88 H88 118.7 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N7 C90 C85 121.37(16) . . ?
N7 C90 H90 119.3 . . ?
C85 C90 H90 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 N1 C1 C6 -112.19(18) . . . . ?
C45 N1 C1 C2 127.10(17) . . . . ?
C7 N2 C2 C3 -124.16(18) . . . . ?
C7 N2 C2 C1 114.53(18) . . . . ?
N1 C1 C2 N2 -59.11(19) . . . . ?
C6 C1 C2 N2 179.81(15) . . . . ?
N1 C1 C2 C3 179.58(15) . . . . ?
C6 C1 C2 C3 58.5(2) . . . . ?
N2 C2 C3 C4 -178.33(16) . . . . ?
C1 C2 C3 C4 -57.0(2) . . . . ?
C2 C3 C4 C5 55.3(2) . . . . ?
C3 C4 C5 C6 -55.1(2) . . . . ?
N1 C1 C6 C5 179.93(16) . . . . ?
C2 C1 C6 C5 -59.1(2) . . . . ?
C4 C5 C6 C1 57.5(2) . . . . ?
C2 N2 C7 C8 179.91(16) . . . . ?
N2 C7 C8 C13 179.78(18) . . . . ?
N2 C7 C8 C9 0.5(3) . . . . ?
C13 C8 C9 O1 -178.57(17) . . . . ?
C7 C8 C9 O1 0.7(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C10 179.59(16) . . . . ?
O1 C9 C10 C11 177.96(16) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
O1 C9 C10 C15 -0.6(3) . . . . ?
C8 C9 C10 C15 -179.53(16) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C15 C10 C11 C12 179.67(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C14 178.54(18) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C14 C12 C13 C8 -179.22(19) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C7 C8 C13 C12 -179.07(18) . . . . ?
C16 N3 C15 C10 177.14(16) . . . . ?
C9 C10 C15 N3 -179.22(17) . . . . ?
C11 C10 C15 N3 2.3(3) . . . . ?
C15 N3 C16 C17 134.65(17) . . . . ?
C15 N3 C16 C21 -103.16(19) . . . . ?
C22 N4 C17 C16 124.44(18) . . . . ?
C22 N4 C17 C18 -114.26(19) . . . . ?
N3 C16 C17 N4 -62.99(19) . . . . ?
C21 C16 C17 N4 175.27(15) . . . . ?
N3 C16 C17 C18 177.10(14) . . . . ?
C21 C16 C17 C18 55.4(2) . . . . ?
N4 C17 C18 C19 -176.41(16) . . . . ?
C16 C17 C18 C19 -55.3(2) . . . . ?
C17 C18 C19 C20 55.1(2) . . . . ?
C18 C19 C20 C21 -54.8(2) . . . . ?
C19 C20 C21 C16 55.6(2) . . . . ?
N3 C16 C21 C20 -178.35(17) . . . . ?
C17 C16 C21 C20 -56.2(2) . . . . ?
C17 N4 C22 C23 177.32(16) . . . . ?
N4 C22 C23 C28 -179.75(18) . . . . ?
N4 C22 C23 C24 0.6(3) . . . . ?
C28 C23 C24 O2 178.74(17) . . . . ?
C22 C23 C24 O2 -1.6(3) . . . . ?
C28 C23 C24 C25 -2.3(3) . . . . ?
C22 C23 C24 C25 177.33(17) . . . . ?
O2 C24 C25 C26 -177.75(17) . . . . ?
C23 C24 C25 C26 3.2(3) . . . . ?
O2 C24 C25 C30 3.7(3) . . . . ?
C23 C24 C25 C30 -175.28(16) . . . . ?
C24 C25 C26 C27 -2.0(3) . . . . ?
C30 C25 C26 C27 176.45(19) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C25 C26 C27 C29 179.9(2) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C22 C23 C28 C27 -179.64(18) . . . . ?
C26 C27 C28 C23 1.3(3) . . . . ?
C29 C27 C28 C23 -178.8(2) . . . . ?
C31 N5 C30 C25 179.58(16) . . . . ?
C26 C25 C30 N5 -5.5(3) . . . . ?
C24 C25 C30 N5 173.01(18) . . . . ?
C30 N5 C31 C36 -108.51(19) . . . . ?
C30 N5 C31 C32 130.42(17) . . . . ?
C37 N6 C32 C33 -111.76(19) . . . . ?
C37 N6 C32 C31 125.89(18) . . . . ?
N5 C31 C32 N6 -64.58(19) . . . . ?
C36 C31 C32 N6 174.71(15) . . . . ?
N5 C31 C32 C33 174.61(15) . . . . ?
C36 C31 C32 C33 53.9(2) . . . . ?
N6 C32 C33 C34 -176.14(17) . . . . ?
C31 C32 C33 C34 -55.0(2) . . . . ?
C32 C33 C34 C35 55.6(2) . . . . ?
C33 C34 C35 C36 -55.9(2) . . . . ?
C34 C35 C36 C31 56.8(2) . . . . ?
N5 C31 C36 C35 -176.27(17) . . . . ?
C32 C31 C36 C35 -55.4(2) . . . . ?
C32 N6 C37 C38 174.52(16) . . . . ?
N6 C37 C38 C43 -179.50(18) . . . . ?
N6 C37 C38 C39 -2.8(3) . . . . ?
C43 C38 C39 O3 -178.36(16) . . . . ?
C37 C38 C39 O3 5.0(3) . . . . ?
C43 C38 C39 C40 3.9(3) . . . . ?
C37 C38 C39 C40 -172.74(16) . . . . ?
O3 C39 C40 C41 179.00(16) . . . . ?
C38 C39 C40 C41 -3.3(3) . . . . ?
O3 C39 C40 C45 -1.1(2) . . . . ?
C38 C39 C40 C45 176.68(16) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C45 C40 C41 C42 179.80(16) . . . . ?
C40 C41 C42 C43 3.0(3) . . . . ?
C40 C41 C42 C44 -174.81(17) . . . . ?
C39 C38 C43 C42 -1.1(3) . . . . ?
C37 C38 C43 C42 175.67(17) . . . . ?
C41 C42 C43 C38 -2.4(3) . . . . ?
C44 C42 C43 C38 175.55(17) . . . . ?
C1 N1 C45 C40 178.38(16) . . . . ?
C41 C40 C45 N1 -6.1(3) . . . . ?
C39 C40 C45 N1 173.98(17) . . . . ?
C90 N7 C46 C47 118.39(18) . . . . ?
C90 N7 C46 C51 -120.84(19) . . . . ?
C52 N8 C47 C46 119.14(18) . . . . ?
C52 N8 C47 C48 -119.31(19) . . . . ?
N7 C46 C47 N8 -63.12(19) . . . . ?
C51 C46 C47 N8 177.76(15) . . . . ?
N7 C46 C47 C48 175.52(16) . . . . ?
C51 C46 C47 C48 56.4(2) . . . . ?
N8 C47 C48 C49 -178.43(18) . . . . ?
C46 C47 C48 C49 -57.2(2) . . . . ?
C47 C48 C49 C50 56.5(3) . . . . ?
C48 C49 C50 C51 -55.1(3) . . . . ?
C49 C50 C51 C46 54.5(3) . . . . ?
N7 C46 C51 C50 -175.87(17) . . . . ?
C47 C46 C51 C50 -55.4(2) . . . . ?
C47 N8 C52 C53 -178.74(16) . . . . ?
N8 C52 C53 C54 -173.12(17) . . . . ?
N8 C52 C53 C58 9.7(3) . . . . ?
C58 C53 C54 O4 -179.42(16) . . . . ?
C52 C53 C54 O4 3.3(2) . . . . ?
C58 C53 C54 C55 1.0(3) . . . . ?
C52 C53 C54 C55 -176.22(16) . . . . ?
O4 C54 C55 C56 179.34(17) . . . . ?
C53 C54 C55 C56 -1.1(3) . . . . ?
O4 C54 C55 C60 -0.2(3) . . . . ?
C53 C54 C55 C60 179.33(16) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C60 C55 C56 C57 179.82(17) . . . . ?
C55 C56 C57 C58 0.7(3) . . . . ?
C55 C56 C57 C59 -179.13(18) . . . . ?
C56 C57 C58 C53 -0.8(3) . . . . ?
C59 C57 C58 C53 179.03(18) . . . . ?
C54 C53 C58 C57 -0.1(3) . . . . ?
C52 C53 C58 C57 177.09(17) . . . . ?
C61 N9 C60 C55 176.89(16) . . . . ?
C56 C55 C60 N9 -176.87(18) . . . . ?
C54 C55 C60 N9 2.7(3) . . . . ?
C60 N9 C61 C66 -123.82(18) . . . . ?
C60 N9 C61 C62 114.90(18) . . . . ?
C67 N10 C62 C61 127.95(18) . . . . ?
C67 N10 C62 C63 -111.0(2) . . . . ?
N9 C61 C62 N10 -60.31(19) . . . . ?
C66 C61 C62 N10 178.83(15) . . . . ?
N9 C61 C62 C63 179.08(15) . . . . ?
C66 C61 C62 C63 58.22(19) . . . . ?
N10 C62 C63 C64 -179.63(18) . . . . ?
C61 C62 C63 C64 -57.6(2) . . . . ?
C62 C63 C64 C65 55.8(3) . . . . ?
C63 C64 C65 C66 -54.3(2) . . . . ?
C64 C65 C66 C61 55.7(2) . . . . ?
N9 C61 C66 C65 -179.28(15) . . . . ?
C62 C61 C66 C65 -57.7(2) . . . . ?
C62 N10 C67 C68 174.51(17) . . . . ?
N10 C67 C68 C69 175.40(18) . . . . ?
N10 C67 C68 C73 -6.5(3) . . . . ?
C73 C68 C69 O5 179.79(17) . . . . ?
C67 C68 C69 O5 -2.1(3) . . . . ?
C73 C68 C69 C70 -0.4(3) . . . . ?
C67 C68 C69 C70 177.71(17) . . . . ?
O5 C69 C70 C71 -179.74(18) . . . . ?
C68 C69 C70 C71 0.5(3) . . . . ?
O5 C69 C70 C75 2.9(3) . . . . ?
C68 C69 C70 C75 -176.86(18) . . . . ?
C69 C70 C71 C72 0.5(3) . . . . ?
C75 C70 C71 C72 177.89(19) . . . . ?
C70 C71 C72 C73 -1.5(3) . . . . ?
C70 C71 C72 C74 178.7(2) . . . . ?
C71 C72 C73 C68 1.6(3) . . . . ?
C74 C72 C73 C68 -178.65(19) . . . . ?
C69 C68 C73 C72 -0.6(3) . . . . ?
C67 C68 C73 C72 -178.73(18) . . . . ?
C76 N11 C75 C70 175.61(18) . . . . ?
C71 C70 C75 N11 -177.6(2) . . . . ?
C69 C70 C75 N11 -0.3(3) . . . . ?
C75 N11 C76 C77 129.68(19) . . . . ?
C75 N11 C76 C81 -108.8(2) . . . . ?
C82 N12 C77 C76 119.32(19) . . . . ?
C82 N12 C77 C78 -119.90(19) . . . . ?
N11 C76 C77 N12 -61.4(2) . . . . ?
C81 C76 C77 N12 177.91(17) . . . . ?
N11 C76 C77 C78 177.70(16) . . . . ?
C81 C76 C77 C78 57.1(2) . . . . ?
N12 C77 C78 C79 -177.37(17) . . . . ?
C76 C77 C78 C79 -57.2(2) . . . . ?
C77 C78 C79 C80 56.1(3) . . . . ?
C78 C79 C80 C81 -55.2(3) . . . . ?
C79 C80 C81 C76 55.9(3) . . . . ?
N11 C76 C81 C80 -178.80(19) . . . . ?
C77 C76 C81 C80 -57.0(3) . . . . ?
C77 N12 C82 C83 -178.57(17) . . . . ?
N12 C82 C83 C88 5.9(3) . . . . ?
N12 C82 C83 C84 -175.10(18) . . . . ?
C88 C83 C84 O6 179.60(16) . . . . ?
C82 C83 C84 O6 0.6(2) . . . . ?
C88 C83 C84 C85 -0.1(3) . . . . ?
C82 C83 C84 C85 -179.18(16) . . . . ?
O6 C84 C85 C86 -179.45(17) . . . . ?
C83 C84 C85 C86 0.3(3) . . . . ?
O6 C84 C85 C90 2.5(3) . . . . ?
C83 C84 C85 C90 -177.77(16) . . . . ?
C84 C85 C86 C87 -0.3(3) . . . . ?
C90 C85 C86 C87 177.74(18) . . . . ?
C85 C86 C87 C88 0.2(3) . . . . ?
C85 C86 C87 C89 179.6(2) . . . . ?
C86 C87 C88 C83 0.0(3) . . . . ?
C89 C87 C88 C83 -179.4(2) . . . . ?
C84 C83 C88 C87 0.0(3) . . . . ?
C82 C83 C88 C87 179.02(18) . . . . ?
C46 N7 C90 C85 173.02(16) . . . . ?
C86 C85 C90 N7 -176.46(18) . . . . ?
C84 C85 C90 N7 1.6(3) . . . . ?

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 0.500 0.000 462 108 ' '
2 0.158 0.506 0.443 150 35 ' '
3 -0.159 0.494 0.557 149 35 ' '
4 0.500 0.000 0.500 462 108 ' '
5 0.341 0.006 0.057 149 35 ' '
6 0.659 -0.006 0.943 149 35 ' '
_platon_squeeze_details          
;
one DCM molecule and two MeCN molecules have been aqueezed
;

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046

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

data_3c_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1450977'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2016-03-17 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         'C54 H72 N6 O3, C2 H3 N'
_chemical_formula_sum            'C56 H75 N7 O3'
_chemical_formula_weight         894.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.3951(3)
_cell_length_b                   26.2912(4)
_cell_length_c                   27.8638(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.088(2)
_cell_angle_gamma                90
_cell_volume                     12244.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12987
_cell_measurement_theta_min      2.6910
_cell_measurement_theta_max      75.3000

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction in SCALE3 ABSPACK.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            55529
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         75.636
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24826
_reflns_number_gt                16678
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24826
_refine_ls_number_parameters     1215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
O6 O -0.08245(8) 0.21694(5) 0.27604(5) 0.0404(3) Uani 1 1 d . . . . .
H6 H -0.0708 0.2466 0.2692 0.049 Uiso 1 1 calc R U . . .
O3 O 0.34629(7) 0.37042(5) 0.67732(5) 0.0410(3) Uani 1 1 d . . . . .
H3 H 0.3118 0.3518 0.6845 0.049 Uiso 1 1 calc R U . . .
O5 O 0.24646(8) 0.23600(5) 0.31531(5) 0.0411(3) Uani 1 1 d . . . . .
H5 H 0.2808 0.2127 0.3203 0.049 Uiso 1 1 calc R U . . .
O2 O 0.37700(7) 0.18377(5) 0.60212(4) 0.0401(3) Uani 1 1 d . . . . .
H2 H 0.4138 0.1713 0.5916 0.048 Uiso 1 1 calc R U . . .
O4 O 0.09786(7) 0.04604(5) 0.32496(4) 0.0417(3) Uani 1 1 d . . . . .
H4 H 0.0512 0.0343 0.3150 0.050 Uiso 1 1 calc R U . . .
O1 O 0.60263(9) 0.33017(5) 0.58830(5) 0.0491(3) Uani 1 1 d . . . . .
H1 H 0.6108 0.3591 0.6015 0.059 Uiso 1 1 calc R U . . .
N3 N 0.56273(9) 0.19920(5) 0.50952(6) 0.0361(3) Uani 1 1 d . . . . .
N12 N -0.06510(8) 0.31420(5) 0.28514(5) 0.0342(3) Uani 1 1 d . . . . .
N4 N 0.44278(8) 0.14195(5) 0.53969(5) 0.0322(3) Uani 1 1 d . . . . .
N10 N 0.36524(8) 0.18116(5) 0.36385(5) 0.0346(3) Uani 1 1 d . . . . .
N9 N 0.33188(8) 0.07778(5) 0.38730(5) 0.0338(3) Uani 1 1 d . . . . .
N11 N 0.09712(9) 0.35565(6) 0.30742(6) 0.0402(3) Uani 1 1 d . . . . .
N5 N 0.17780(8) 0.23729(6) 0.63473(5) 0.0363(3) Uani 1 1 d . . . . .
N6 N 0.20543(9) 0.33855(6) 0.67670(6) 0.0388(3) Uani 1 1 d . . . . .
N8 N -0.03863(9) 0.01440(6) 0.33181(6) 0.0390(3) Uani 1 1 d . . . . .
N7 N -0.17253(9) 0.08491(6) 0.31247(6) 0.0402(3) Uani 1 1 d . . . . .
N2 N 0.60528(9) 0.42731(6) 0.59278(6) 0.0426(4) Uani 1 1 d . . . . .
N1 N 0.49009(9) 0.47457(6) 0.63927(6) 0.0409(3) Uani 1 1 d . . . . .
C26 C 0.30626(9) 0.16901(6) 0.51642(6) 0.0308(3) Uani 1 1 d . . . . .
C100 C -0.11810(10) 0.21882(7) 0.31320(6) 0.0335(4) Uani 1 1 d . . . . .
C25 C 0.37618(10) 0.14564(6) 0.50604(6) 0.0309(3) Uani 1 1 d . . . . .
H25 H 0.3720 0.1329 0.4735 0.037 Uiso 1 1 calc R U . . .
C66 C 0.23390(10) 0.04280(6) 0.45084(6) 0.0320(3) Uani 1 1 d . . . . .
H66 H 0.2886 0.0496 0.4669 0.038 Uiso 1 1 calc R U . . .
C27 C 0.30935(9) 0.18656(7) 0.56435(6) 0.0326(3) Uani 1 1 d . . . . .
C20 C 0.50950(10) 0.11735(6) 0.52681(6) 0.0314(3) Uani 1 1 d . . . . .
H20 H 0.4941 0.1103 0.4901 0.038 Uiso 1 1 calc R U . . .
C73 C 0.25885(10) 0.06590(6) 0.36888(6) 0.0331(3) Uani 1 1 d . . . . .
H73 H 0.2372 0.0676 0.3336 0.040 Uiso 1 1 calc R U . . .
C19 C 0.58177(10) 0.15282(6) 0.53999(7) 0.0332(4) Uani 1 1 d . . . . .
H19 H 0.5950 0.1620 0.5762 0.040 Uiso 1 1 calc R U . . .
C31 C 0.23502(10) 0.17306(7) 0.47774(6) 0.0343(4) Uani 1 1 d . . . . .
H31 H 0.2340 0.1614 0.4453 0.041 Uiso 1 1 calc R U . . .
C65 C 0.20592(10) 0.04966(6) 0.39897(6) 0.0319(3) Uani 1 1 d . . . . .
C81 C 0.31941(10) 0.25328(6) 0.40028(6) 0.0336(3) Uani 1 1 d . . . . .
C28 C 0.23955(10) 0.20659(7) 0.57345(6) 0.0342(4) Uani 1 1 d . . . . .
C30 C 0.16594(10) 0.19357(7) 0.48554(6) 0.0362(4) Uani 1 1 d . . . . .
C98 C -0.10003(10) 0.31304(7) 0.31989(6) 0.0348(4) Uani 1 1 d . . . . .
H98 H -0.1083 0.3439 0.3354 0.042 Uiso 1 1 calc R U . . .
C93 C -0.04665(10) 0.36338(6) 0.26655(6) 0.0323(3) Uani 1 1 d . . . . .
H93 H -0.0497 0.3909 0.2907 0.039 Uiso 1 1 calc R U . . .
C38 C 0.15250(10) 0.30205(7) 0.69107(7) 0.0364(4) Uani 1 1 d . . . . .
H38 H 0.0975 0.3053 0.6678 0.044 Uiso 1 1 calc R U . . .
C67 C 0.18493(10) 0.02650(6) 0.47990(6) 0.0331(3) Uani 1 1 d . . . . .
C63 C 0.07415(10) 0.02348(7) 0.40313(7) 0.0352(4) Uani 1 1 d . . . . .
C18 C 0.57926(10) 0.24105(7) 0.53337(7) 0.0363(4) Uani 1 1 d . . . . .
H18 H 0.6004 0.2398 0.5687 0.044 Uiso 1 1 calc R U . . .
C80 C 0.37363(10) 0.21050(6) 0.40168(7) 0.0335(4) Uani 1 1 d . . . . .
H80 H 0.4158 0.2043 0.4311 0.040 Uiso 1 1 calc R U . . .
C104 C -0.16477(10) 0.26603(7) 0.37481(7) 0.0363(4) Uani 1 1 d . . . . .
H104 H -0.1710 0.2976 0.3900 0.044 Uiso 1 1 calc R U . . .
C29 C 0.17055(10) 0.20986(7) 0.53388(7) 0.0373(4) Uani 1 1 d . . . . .
H29 H 0.1240 0.2240 0.5401 0.045 Uiso 1 1 calc R U . . .
C102 C -0.18311(10) 0.17639(7) 0.36799(6) 0.0355(4) Uani 1 1 d . . . . .
H102 H -0.2019 0.1458 0.3789 0.043 Uiso 1 1 calc R U . . .
C101 C -0.14695(10) 0.17399(7) 0.32913(6) 0.0346(4) Uani 1 1 d . . . . .
C92 C 0.03704(10) 0.36177(7) 0.25914(7) 0.0345(4) Uani 1 1 d . . . . .
H92 H 0.0405 0.3321 0.2374 0.041 Uiso 1 1 calc R U . . .
C37 C 0.18394(10) 0.24825(7) 0.68716(6) 0.0353(4) Uani 1 1 d . . . . .
H37 H 0.2412 0.2461 0.7072 0.042 Uiso 1 1 calc R U . . .
C99 C -0.12736(10) 0.26550(7) 0.33611(6) 0.0332(4) Uani 1 1 d . . . . .
C8 C 0.56878(11) 0.38336(7) 0.51491(7) 0.0396(4) Uani 1 1 d . . . . .
C82 C 0.25830(10) 0.26460(7) 0.35683(6) 0.0345(4) Uani 1 1 d . . . . .
C64 C 0.12565(10) 0.03981(7) 0.37477(6) 0.0343(4) Uani 1 1 d . . . . .
C68 C 0.10476(10) 0.01741(7) 0.45444(6) 0.0365(4) Uani 1 1 d . . . . .
H68 H 0.0696 0.0066 0.4731 0.044 Uiso 1 1 calc R U . . .
C10 C 0.56711(10) 0.29111(6) 0.50871(7) 0.0375(4) Uani 1 1 d . . . . .
C62 C -0.00946(10) 0.01118(7) 0.37867(7) 0.0375(4) Uani 1 1 d . . . . .
H62 H -0.0429 0.0005 0.3985 0.045 Uiso 1 1 calc R U . . .
C109 C -0.14264(10) 0.12618(7) 0.30248(7) 0.0365(4) Uani 1 1 d . . . . .
H109 H -0.1164 0.1263 0.2768 0.044 Uiso 1 1 calc R U . . .
C9 C 0.57978(11) 0.33497(7) 0.53801(7) 0.0386(4) Uani 1 1 d . . . . .
C45 C 0.30947(11) 0.40958(7) 0.64852(7) 0.0369(4) Uani 1 1 d . . . . .
C86 C 0.32950(11) 0.28373(7) 0.44273(7) 0.0377(4) Uani 1 1 d . . . . .
H86 H 0.3707 0.2755 0.4720 0.045 Uiso 1 1 calc R U . . .
C12 C 0.53129(11) 0.34313(7) 0.43246(7) 0.0379(4) Uani 1 1 d . . . . .
C14 C 0.50136(11) 0.34833(7) 0.37551(7) 0.0401(4) Uani 1 1 d . . . . .
C69 C 0.21428(11) 0.01901(7) 0.53645(6) 0.0365(4) Uani 1 1 d . . . . .
C103 C -0.19296(10) 0.22198(7) 0.39160(7) 0.0360(4) Uani 1 1 d . . . . .
C83 C 0.20839(10) 0.30669(7) 0.35647(7) 0.0362(4) Uani 1 1 d . . . . .
C91 C 0.14409(10) 0.31827(7) 0.31087(7) 0.0361(4) Uani 1 1 d . . . . .
H91 H 0.1376 0.2966 0.2827 0.043 Uiso 1 1 calc R U . . .
C46 C 0.35576(11) 0.44669(7) 0.63366(7) 0.0388(4) Uani 1 1 d . . . . .
C56 C -0.17045(11) 0.04169(7) 0.27996(7) 0.0394(4) Uani 1 1 d . . . . .
H56 H -0.1458 0.0526 0.2532 0.047 Uiso 1 1 calc R U . . .
C24 C 0.65372(11) 0.12642(7) 0.52925(8) 0.0416(4) Uani 1 1 d . . . . .
H24A H 0.6422 0.1200 0.4929 0.050 Uiso 1 1 calc R U . . .
H24B H 0.7010 0.1490 0.5393 0.050 Uiso 1 1 calc R U . . .
C22 C 0.60051(11) 0.04115(7) 0.54442(8) 0.0421(4) Uani 1 1 d . . . . .
H22A H 0.6132 0.0095 0.5642 0.051 Uiso 1 1 calc R U . . .
H22B H 0.5872 0.0320 0.5086 0.051 Uiso 1 1 calc R U . . .
C74 C 0.37666(11) 0.09023(7) 0.35119(7) 0.0370(4) Uani 1 1 d . . . . .
H74 H 0.3383 0.0945 0.3173 0.044 Uiso 1 1 calc R U . . .
C36 C 0.24054(10) 0.22232(7) 0.62412(7) 0.0354(4) Uani 1 1 d . . . . .
H36 H 0.2896 0.2213 0.6498 0.042 Uiso 1 1 calc R U . . .
C11 C 0.54332(10) 0.29604(7) 0.45661(7) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.5350 0.2660 0.4368 0.043 Uiso 1 1 calc R U . . .
C105 C -0.23241(11) 0.22190(8) 0.43429(7) 0.0407(4) Uani 1 1 d . . . . .
C84 C 0.22148(11) 0.33606(7) 0.39941(7) 0.0393(4) Uani 1 1 d . . . . .
H84 H 0.1880 0.3647 0.3988 0.047 Uiso 1 1 calc R U . . .
C57 C -0.12123(10) -0.00201(7) 0.30972(7) 0.0386(4) Uani 1 1 d . . . . .
H57 H -0.1451 -0.0122 0.3370 0.046 Uiso 1 1 calc R U . . .
C75 C 0.42255(10) 0.13973(7) 0.36646(7) 0.0360(4) Uani 1 1 d . . . . .
H75 H 0.4579 0.1366 0.4014 0.043 Uiso 1 1 calc R U . . .
C7 C 0.58210(11) 0.42968(7) 0.54519(7) 0.0402(4) Uani 1 1 d . . . . .
H7 H 0.5734 0.4619 0.5292 0.048 Uiso 1 1 calc R U . . .
C43 C 0.17528(11) 0.37514(7) 0.64749(7) 0.0414(4) Uani 1 1 d . . . . .
H43 H 0.1187 0.3776 0.6350 0.050 Uiso 1 1 calc R U . . .
C13 C 0.54410(11) 0.38624(7) 0.46280(7) 0.0393(4) Uani 1 1 d . . . . .
H13 H 0.5357 0.4188 0.4475 0.047 Uiso 1 1 calc R U . . .
C85 C 0.28124(11) 0.32567(7) 0.44342(7) 0.0409(4) Uani 1 1 d . . . . .
C47 C 0.31726(11) 0.48637(7) 0.60286(7) 0.0417(4) Uani 1 1 d . . . . .
H47 H 0.3491 0.5113 0.5927 0.050 Uiso 1 1 calc R U . . .
C21 C 0.52877(10) 0.06712(6) 0.55531(7) 0.0373(4) Uani 1 1 d . . . . .
H21A H 0.5405 0.0737 0.5916 0.045 Uiso 1 1 calc R U . . .
H21B H 0.4817 0.0443 0.5454 0.045 Uiso 1 1 calc R U . . .
C54 C 0.44350(11) 0.44333(7) 0.65171(7) 0.0397(4) Uani 1 1 d . . . . .
H54 H 0.4664 0.4164 0.6738 0.048 Uiso 1 1 calc R U . . .
C44 C 0.22500(11) 0.41329(7) 0.63266(7) 0.0401(4) Uani 1 1 d . . . . .
C48 C 0.23444(12) 0.49110(7) 0.58637(8) 0.0451(4) Uani 1 1 d . . . . .
C32 C 0.08695(11) 0.19763(8) 0.44431(7) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.57597(11) 0.46823(7) 0.66353(7) 0.0395(4) Uani 1 1 d . . . . .
H8 H 0.5852 0.4335 0.6787 0.047 Uiso 1 1 calc R U . . .
C42 C 0.13507(12) 0.20879(8) 0.70616(8) 0.0459(4) Uani 1 1 d . . . . .
H42A H 0.0797 0.2083 0.6840 0.055 Uiso 1 1 calc R U . . .
H42B H 0.1585 0.1747 0.7051 0.055 Uiso 1 1 calc R U . . .
C49 C 0.18976(11) 0.45382(8) 0.60244(7) 0.0430(4) Uani 1 1 d . . . . .
H49 H 0.1331 0.4563 0.5923 0.052 Uiso 1 1 calc R U . . .
C15 C 0.41537(12) 0.36926(7) 0.36150(8) 0.0455(4) Uani 1 1 d . . . . .
H15A H 0.3808 0.3458 0.3733 0.068 Uiso 1 1 calc R U . . .
H15B H 0.3956 0.3727 0.3251 0.068 Uiso 1 1 calc R U . . .
H15C H 0.4150 0.4026 0.3771 0.068 Uiso 1 1 calc R U . . .
C17 C 0.50002(13) 0.29744(7) 0.34873(8) 0.0460(4) Uani 1 1 d . . . . .
H17A H 0.5537 0.2825 0.3583 0.069 Uiso 1 1 calc R U . . .
H17B H 0.4830 0.3029 0.3125 0.069 Uiso 1 1 calc R U . . .
H17C H 0.4625 0.2743 0.3582 0.069 Uiso 1 1 calc R U . . .
C23 C 0.67265(11) 0.07606(7) 0.55737(8) 0.0455(5) Uani 1 1 d . . . . .
H23A H 0.7179 0.0593 0.5486 0.055 Uiso 1 1 calc R U . . .
H23B H 0.6889 0.0827 0.5938 0.055 Uiso 1 1 calc R U . . .
C39 C 0.14923(12) 0.31307(8) 0.74424(7) 0.0474(5) Uani 1 1 d . . . . .
H39A H 0.2043 0.3135 0.7669 0.057 Uiso 1 1 calc R U . . .
H39B H 0.1255 0.3471 0.7454 0.057 Uiso 1 1 calc R U . . .
C70 C 0.30527(11) 0.02306(8) 0.55617(7) 0.0448(4) Uani 1 1 d . . . . .
H70A H 0.3303 -0.0013 0.5385 0.067 Uiso 1 1 calc R U . . .
H70B H 0.3217 0.0154 0.5920 0.067 Uiso 1 1 calc R U . . .
H70C H 0.3221 0.0576 0.5507 0.067 Uiso 1 1 calc R U . . .
C2 C 0.62162(11) 0.47282(7) 0.62415(7) 0.0414(4) Uani 1 1 d . . . . .
H9 H 0.6033 0.5037 0.6032 0.050 Uiso 1 1 calc R U . . .
C94 C -0.10934(11) 0.37233(8) 0.21674(7) 0.0437(4) Uani 1 1 d . . . . .
H94A H -0.1100 0.3429 0.1945 0.052 Uiso 1 1 calc R U . . .
H94B H -0.1629 0.3749 0.2225 0.052 Uiso 1 1 calc R U . . .
C72 C 0.17653(12) 0.06045(8) 0.56155(7) 0.0442(4) Uani 1 1 d . . . . .
H72A H 0.1945 0.0561 0.5979 0.066 Uiso 1 1 calc R U . . .
H72B H 0.1181 0.0576 0.5501 0.066 Uiso 1 1 calc R U . . .
H72C H 0.1929 0.0940 0.5527 0.066 Uiso 1 1 calc R U . . .
C61 C -0.25611(11) 0.02354(8) 0.25586(8) 0.0475(5) Uani 1 1 d . . . . .
H61A H -0.2820 0.0153 0.2824 0.057 Uiso 1 1 calc R U . . .
H61B H -0.2870 0.0514 0.2353 0.057 Uiso 1 1 calc R U . . .
C40 C 0.09995(13) 0.27338(9) 0.76238(8) 0.0504(5) Uani 1 1 d . . . . .
H40A H 0.1008 0.2808 0.7973 0.060 Uiso 1 1 calc R U . . .
H40B H 0.0437 0.2749 0.7416 0.060 Uiso 1 1 calc R U . . .
C6 C 0.60223(13) 0.50785(7) 0.70507(7) 0.0471(5) Uani 1 1 d . . . . .
H6A H 0.5841 0.5419 0.6913 0.057 Uiso 1 1 calc R U . . .
H6B H 0.5761 0.5003 0.7316 0.057 Uiso 1 1 calc R U . . .
C97 C 0.05311(12) 0.41052(7) 0.23357(8) 0.0453(4) Uani 1 1 d . . . . .
H97A H 0.0525 0.4400 0.2556 0.054 Uiso 1 1 calc R U . . .
H97B H 0.1068 0.4086 0.2279 0.054 Uiso 1 1 calc R U . . .
C108 C -0.17990(12) 0.19093(9) 0.47812(7) 0.0500(5) Uani 1 1 d . . . . .
H10A H -0.2035 0.1918 0.5062 0.075 Uiso 1 1 calc R U . . .
H10B H -0.1261 0.2057 0.4885 0.075 Uiso 1 1 calc R U . . .
H10C H -0.1767 0.1556 0.4676 0.075 Uiso 1 1 calc R U . . .
C96 C -0.00949(13) 0.41803(8) 0.18405(8) 0.0504(5) Uani 1 1 d . . . . .
H96A H 0.0017 0.4499 0.1683 0.061 Uiso 1 1 calc R U . . .
H96B H -0.0069 0.3895 0.1614 0.061 Uiso 1 1 calc R U . . .
C71 C 0.18947(13) -0.03395(8) 0.55051(7) 0.0460(4) Uani 1 1 d . . . . .
H71A H 0.2161 -0.0602 0.5359 0.069 Uiso 1 1 calc R U . . .
H71B H 0.1313 -0.0378 0.5376 0.069 Uiso 1 1 calc R U . . .
H71C H 0.2052 -0.0375 0.5869 0.069 Uiso 1 1 calc R U . . .
C60 C -0.25829(13) -0.02310(8) 0.22311(8) 0.0525(5) Uani 1 1 d . . . . .
H60A H -0.3142 -0.0351 0.2103 0.063 Uiso 1 1 calc R U . . .
H60B H -0.2389 -0.0137 0.1941 0.063 Uiso 1 1 calc R U . . .
C41 C 0.13338(13) 0.22039(9) 0.75935(8) 0.0521(5) Uani 1 1 d . . . . .
H41A H 0.0998 0.1949 0.7702 0.063 Uiso 1 1 calc R U . . .
H41B H 0.1883 0.2181 0.7820 0.063 Uiso 1 1 calc R U . . .
C16 C 0.55621(13) 0.38481(8) 0.35648(8) 0.0496(5) Uani 1 1 d . . . . .
H16A H 0.5539 0.4188 0.3704 0.074 Uiso 1 1 calc R U . . .
H16B H 0.5381 0.3865 0.3199 0.074 Uiso 1 1 calc R U . . .
H16C H 0.6114 0.3722 0.3670 0.074 Uiso 1 1 calc R U . . .
C76 C 0.47339(13) 0.15188(7) 0.33106(9) 0.0483(5) Uani 1 1 d . . . . .
H76A H 0.5045 0.1833 0.3423 0.058 Uiso 1 1 calc R U . . .
H76B H 0.4380 0.1579 0.2970 0.058 Uiso 1 1 calc R U . . .
C106 C -0.31491(11) 0.19692(9) 0.41700(8) 0.0512(5) Uani 1 1 d . . . . .
H10D H -0.3410 0.1986 0.4439 0.077 Uiso 1 1 calc R U . . .
H10E H -0.3089 0.1613 0.4084 0.077 Uiso 1 1 calc R U . . .
H10F H -0.3477 0.2149 0.3876 0.077 Uiso 1 1 calc R U . . .
C58 C -0.12155(12) -0.04778(8) 0.27605(8) 0.0490(5) Uani 1 1 d . . . . .
H58A H -0.0960 -0.0384 0.2497 0.059 Uiso 1 1 calc R U . . .
H58B H -0.0902 -0.0758 0.2960 0.059 Uiso 1 1 calc R U . . .
C87 C 0.29211(13) 0.36013(8) 0.48918(8) 0.0492(5) Uani 1 1 d . . . . .
C95 C -0.09247(13) 0.42060(8) 0.19131(8) 0.0536(5) Uani 1 1 d . . . . .
H95A H -0.1327 0.4244 0.1585 0.064 Uiso 1 1 calc R U . . .
H95B H -0.0965 0.4505 0.2121 0.064 Uiso 1 1 calc R U . . .
C59 C -0.20670(12) -0.06578(8) 0.25202(9) 0.0532(5) Uani 1 1 d . . . . .
H59A H -0.2057 -0.0944 0.2291 0.064 Uiso 1 1 calc R U . . .
H59B H -0.2304 -0.0783 0.2783 0.064 Uiso 1 1 calc R U . . .
C3 C 0.71222(12) 0.47563(9) 0.64809(9) 0.0533(5) Uani 1 1 d . . . . .
H3A H 0.7313 0.4424 0.6637 0.064 Uiso 1 1 calc R U . . .
H3B H 0.7393 0.4822 0.6218 0.064 Uiso 1 1 calc R U . . .
C35 C 0.09590(12) 0.18250(9) 0.39351(7) 0.0516(5) Uani 1 1 d . . . . .
H35A H 0.1368 0.2038 0.3854 0.077 Uiso 1 1 calc R U . . .
H35B H 0.0447 0.1872 0.3681 0.077 Uiso 1 1 calc R U . . .
H35C H 0.1119 0.1467 0.3943 0.077 Uiso 1 1 calc R U . . .
C79 C 0.43412(14) 0.04676(8) 0.34972(10) 0.0570(6) Uani 1 1 d . . . . .
H79A H 0.4033 0.0151 0.3390 0.068 Uiso 1 1 calc R U . . .
H79B H 0.4703 0.0412 0.3836 0.068 Uiso 1 1 calc R U . . .
C3R C 0.53557(16) 0.25049(11) 0.66103(9) 0.0621(6) Uani 1 1 d . . . . .
C50 C 0.19334(13) 0.53594(8) 0.55382(9) 0.0540(5) Uani 1 1 d . . . . .
C5 C 0.69198(14) 0.50888(10) 0.72774(9) 0.0596(6) Uani 1 1 d . . . . .
H5A H 0.7097 0.4763 0.7450 0.071 Uiso 1 1 calc R U . . .
H5B H 0.7061 0.5365 0.7528 0.071 Uiso 1 1 calc R U . . .
C107 C -0.24244(15) 0.27553(9) 0.45274(9) 0.0596(6) Uani 1 1 d . . . . .
H10G H -0.2762 0.2956 0.4253 0.089 Uiso 1 1 calc R U . . .
H10H H -0.1899 0.2917 0.4647 0.089 Uiso 1 1 calc R U . . .
H10I H -0.2677 0.2737 0.4801 0.089 Uiso 1 1 calc R U . . .
N2R N 0.58452(16) 0.22143(12) 0.66946(10) 0.0921(8) Uani 1 1 d . . . . .
C4 C 0.73502(13) 0.51731(9) 0.68761(9) 0.0570(6) Uani 1 1 d . . . . .
H4A H 0.7936 0.5170 0.7030 0.068 Uiso 1 1 calc R U . . .
H4B H 0.7202 0.5509 0.6718 0.068 Uiso 1 1 calc R U . . .
C34 C 0.02594(12) 0.16233(11) 0.45738(9) 0.0615(6) Uani 1 1 d . . . . .
H34A H -0.0261 0.1663 0.4326 0.092 Uiso 1 1 calc R U . . .
H34B H 0.0209 0.1710 0.4906 0.092 Uiso 1 1 calc R U . . .
H34C H 0.0439 0.1270 0.4574 0.092 Uiso 1 1 calc R U . . .
C77 C 0.53078(15) 0.10800(8) 0.32964(11) 0.0671(7) Uani 1 1 d . . . . .
H77A H 0.5622 0.1163 0.3060 0.081 Uiso 1 1 calc R U . . .
H77B H 0.5685 0.1033 0.3632 0.081 Uiso 1 1 calc R U . . .
C1R C 0.15701(19) 0.15175(10) 0.24252(10) 0.0680(7) Uani 1 1 d . . . . .
C78 C 0.48390(16) 0.05905(8) 0.31333(12) 0.0733(8) Uani 1 1 d . . . . .
H78A H 0.5213 0.0307 0.3130 0.088 Uiso 1 1 calc R U . . .
H78B H 0.4481 0.0631 0.2791 0.088 Uiso 1 1 calc R U . . .
C33 C 0.05762(15) 0.25294(10) 0.44084(9) 0.0691(7) Uani 1 1 d . . . . .
H33A H 0.0974 0.2751 0.4325 0.104 Uiso 1 1 calc R U . . .
H33B H 0.0500 0.2633 0.4730 0.104 Uiso 1 1 calc R U . . .
H33C H 0.0067 0.2557 0.4148 0.104 Uiso 1 1 calc R U . . .
N1R N 0.2054(2) 0.14543(12) 0.22337(11) 0.1048(10) Uani 1 1 d . . . . .
C90 C 0.35636(16) 0.34003(11) 0.53415(9) 0.0679(7) Uani 1 1 d . . . . .
H90A H 0.3614 0.3629 0.5626 0.102 Uiso 1 1 calc R U . . .
H90B H 0.4076 0.3383 0.5260 0.102 Uiso 1 1 calc R U . . .
H90C H 0.3414 0.3060 0.5427 0.102 Uiso 1 1 calc R U . . .
C88 C 0.21329(16) 0.36376(12) 0.50322(10) 0.0741(8) Uani 1 1 d . . . . .
H88A H 0.1717 0.3779 0.4751 0.111 Uiso 1 1 calc R U . . .
H88B H 0.2204 0.3860 0.5324 0.111 Uiso 1 1 calc R U . . .
H88C H 0.1972 0.3298 0.5112 0.111 Uiso 1 1 calc R U . . .
C89 C 0.31711(19) 0.41347(10) 0.47602(10) 0.0740(7) Uani 1 1 d . . . . .
H89A H 0.2762 0.4268 0.4471 0.111 Uiso 1 1 calc R U . . .
H89B H 0.3684 0.4112 0.4680 0.111 Uiso 1 1 calc R U . . .
H89C H 0.3226 0.4363 0.5046 0.111 Uiso 1 1 calc R U . . .
C2R C 0.09671(17) 0.16000(11) 0.26758(10) 0.0728(7) Uani 1 1 d . . . . .
H2R1 H 0.1110 0.1418 0.2995 0.109 Uiso 1 1 calc R U . . .
H2R2 H 0.0452 0.1474 0.2467 0.109 Uiso 1 1 calc R U . . .
H2R3 H 0.0925 0.1965 0.2737 0.109 Uiso 1 1 calc R U . . .
C4R C 0.47138(18) 0.28729(11) 0.65043(12) 0.0821(8) Uani 1 1 d . . . . .
H4R1 H 0.4260 0.2741 0.6241 0.123 Uiso 1 1 calc R U . . .
H4R2 H 0.4900 0.3192 0.6392 0.123 Uiso 1 1 calc R U . . .
H4R3 H 0.4547 0.2935 0.6807 0.123 Uiso 1 1 calc R U . . .
C51 C 0.1762(3) 0.57702(11) 0.58843(13) 0.1071(12) Uani 1 1 d . . . . .
H51A H 0.2258 0.5855 0.6140 0.161 Uiso 1 1 calc R U . . .
H51B H 0.1366 0.5644 0.6046 0.161 Uiso 1 1 calc R U . . .
H51C H 0.1554 0.6075 0.5689 0.161 Uiso 1 1 calc R U . . .
C52 C 0.1164(2) 0.51899(13) 0.51657(14) 0.1188(16) Uani 1 1 d . . . . .
H52A H 0.0999 0.5445 0.4901 0.178 Uiso 1 1 calc R U . . .
H52B H 0.0745 0.5151 0.5336 0.178 Uiso 1 1 calc R U . . .
H52C H 0.1252 0.4864 0.5019 0.178 Uiso 1 1 calc R U . . .
C53 C 0.2468(2) 0.55974(16) 0.52533(15) 0.1203(15) Uani 1 1 d . . . . .
H53A H 0.2997 0.5665 0.5483 0.180 Uiso 1 1 calc R U . . .
H53B H 0.2230 0.5917 0.5102 0.180 Uiso 1 1 calc R U . . .
H53C H 0.2523 0.5364 0.4991 0.180 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C100 1.347(2) . ?
O6 H6 0.8400 . ?
O3 C45 1.353(2) . ?
O3 H3 0.8400 . ?
O5 C82 1.347(2) . ?
O5 H5 0.8400 . ?
O2 C27 1.346(2) . ?
O2 H2 0.8400 . ?
O4 C64 1.347(2) . ?
O4 H4 0.8400 . ?
O1 C9 1.352(2) . ?
O1 H1 0.8400 . ?
N3 C18 1.276(2) . ?
N3 C19 1.470(2) . ?
N12 C98 1.278(2) . ?
N12 C93 1.461(2) . ?
N4 C25 1.276(2) . ?
N4 C20 1.4577(19) . ?
N10 C80 1.281(2) . ?
N10 C75 1.465(2) . ?
N9 C73 1.270(2) . ?
N9 C74 1.470(2) . ?
N11 C91 1.265(2) . ?
N11 C92 1.466(2) . ?
N5 C36 1.270(2) . ?
N5 C37 1.464(2) . ?
N6 C43 1.275(3) . ?
N6 C38 1.461(2) . ?
N8 C62 1.266(2) . ?
N8 C57 1.463(2) . ?
N7 C109 1.267(2) . ?
N7 C56 1.460(2) . ?
N2 C7 1.276(3) . ?
N2 C2 1.463(2) . ?
N1 C54 1.268(2) . ?
N1 C1 1.469(2) . ?
C26 C27 1.400(2) . ?
C26 C31 1.403(2) . ?
C26 C25 1.461(2) . ?
C100 C101 1.401(2) . ?
C100 C99 1.413(2) . ?
C25 H25 0.9500 . ?
C66 C67 1.395(2) . ?
C66 C65 1.403(2) . ?
C66 H66 0.9500 . ?
C27 C28 1.410(2) . ?
C20 C19 1.526(2) . ?
C20 C21 1.530(2) . ?
C20 H20 1.0000 . ?
C73 C65 1.470(2) . ?
C73 H73 0.9500 . ?
C19 C24 1.531(2) . ?
C19 H19 1.0000 . ?
C31 C30 1.388(2) . ?
C31 H31 0.9500 . ?
C65 C64 1.396(2) . ?
C81 C86 1.399(2) . ?
C81 C82 1.404(2) . ?
C81 C80 1.461(2) . ?
C28 C29 1.389(2) . ?
C28 C36 1.467(2) . ?
C30 C29 1.394(2) . ?
C30 C32 1.531(2) . ?
C98 C99 1.453(2) . ?
C98 H98 0.9500 . ?
C93 C92 1.526(2) . ?
C93 C94 1.527(3) . ?
C93 H93 1.0000 . ?
C38 C39 1.526(2) . ?
C38 C37 1.531(2) . ?
C38 H38 1.0000 . ?
C67 C68 1.399(2) . ?
C67 C69 1.529(2) . ?
C63 C68 1.390(3) . ?
C63 C64 1.415(2) . ?
C63 C62 1.461(2) . ?
C18 C10 1.473(2) . ?
C18 H18 0.9500 . ?
C80 H80 0.9500 . ?
C104 C103 1.389(2) . ?
C104 C99 1.406(2) . ?
C104 H104 0.9500 . ?
C29 H29 0.9500 . ?
C102 C101 1.396(2) . ?
C102 C103 1.400(3) . ?
C102 H102 0.9500 . ?
C101 C109 1.472(3) . ?
C92 C97 1.529(2) . ?
C92 H92 1.0000 . ?
C37 C42 1.526(3) . ?
C37 H37 1.0000 . ?
C8 C13 1.397(3) . ?
C8 C9 1.415(2) . ?
C8 C7 1.463(3) . ?
C82 C83 1.405(2) . ?
C68 H68 0.9500 . ?
C10 C9 1.394(3) . ?
C10 C11 1.401(3) . ?
C62 H62 0.9500 . ?
C109 H109 0.9500 . ?
C45 C46 1.399(3) . ?
C45 C44 1.416(3) . ?
C86 C85 1.389(3) . ?
C86 H86 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C11 1.397(2) . ?
C12 C14 1.533(3) . ?
C14 C17 1.529(3) . ?
C14 C15 1.539(3) . ?
C14 C16 1.547(2) . ?
C69 C70 1.529(3) . ?
C69 C72 1.537(2) . ?
C69 C71 1.540(3) . ?
C103 C105 1.529(2) . ?
C83 C84 1.389(2) . ?
C83 C91 1.473(3) . ?
C91 H91 0.9500 . ?
C46 C47 1.398(3) . ?
C46 C54 1.471(3) . ?
C56 C61 1.531(3) . ?
C56 C57 1.532(3) . ?
C56 H56 1.0000 . ?
C24 C23 1.527(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C22 C23 1.515(3) . ?
C22 C21 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C74 C75 1.524(2) . ?
C74 C79 1.526(2) . ?
C74 H74 1.0000 . ?
C36 H36 0.9500 . ?
C11 H11 0.9500 . ?
C105 C107 1.527(3) . ?
C105 C106 1.530(3) . ?
C105 C108 1.540(3) . ?
C84 C85 1.397(3) . ?
C84 H84 0.9500 . ?
C57 C58 1.525(3) . ?
C57 H57 1.0000 . ?
C75 C76 1.530(2) . ?
C75 H75 1.0000 . ?
C7 H7 0.9500 . ?
C43 C44 1.457(3) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C85 C87 1.532(3) . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C54 H54 0.9500 . ?
C44 C49 1.391(3) . ?
C48 C49 1.399(3) . ?
C48 C50 1.538(3) . ?
C32 C35 1.519(3) . ?
C32 C34 1.528(3) . ?
C32 C33 1.535(3) . ?
C1 C2 1.527(3) . ?
C1 C6 1.530(3) . ?
C1 H8 1.0000 . ?
C42 C41 1.521(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C49 H49 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C39 C40 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C2 C3 1.533(3) . ?
C2 H9 1.0000 . ?
C94 C95 1.521(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C61 C60 1.523(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C40 C41 1.521(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C6 C5 1.513(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C97 C96 1.515(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C96 C95 1.514(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C60 C59 1.521(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C76 C77 1.533(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C58 C59 1.522(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C87 C90 1.524(3) . ?
C87 C88 1.530(3) . ?
C87 C89 1.542(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C79 C78 1.539(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C3R N2R 1.119(3) . ?
C3R C4R 1.445(4) . ?
C50 C53 1.515(4) . ?
C50 C52 1.515(4) . ?
C50 C51 1.531(4) . ?
C5 C4 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C77 C78 1.524(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C1R N1R 1.127(4) . ?
C1R C2R 1.429(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C2R H2R1 0.9800 . ?
C2R H2R2 0.9800 . ?
C2R H2R3 0.9800 . ?
C4R H4R1 0.9800 . ?
C4R H4R2 0.9800 . ?
C4R H4R3 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C100 O6 H6 109.5 . . ?
C45 O3 H3 109.5 . . ?
C82 O5 H5 109.5 . . ?
C27 O2 H2 109.5 . . ?
C64 O4 H4 109.5 . . ?
C9 O1 H1 109.5 . . ?
C18 N3 C19 115.59(15) . . ?
C98 N12 C93 119.15(15) . . ?
C25 N4 C20 118.39(14) . . ?
C80 N10 C75 119.07(15) . . ?
C73 N9 C74 116.00(15) . . ?
C91 N11 C92 115.88(15) . . ?
C36 N5 C37 117.62(15) . . ?
C43 N6 C38 119.44(15) . . ?
C62 N8 C57 118.74(15) . . ?
C109 N7 C56 116.62(15) . . ?
C7 N2 C2 122.28(16) . . ?
C54 N1 C1 116.52(16) . . ?
C27 C26 C31 120.00(14) . . ?
C27 C26 C25 120.89(15) . . ?
C31 C26 C25 119.10(15) . . ?
O6 C100 C101 119.63(16) . . ?
O6 C100 C99 120.89(15) . . ?
C101 C100 C99 119.48(15) . . ?
N4 C25 C26 121.49(15) . . ?
N4 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C67 C66 C65 122.94(16) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
O2 C27 C26 121.48(14) . . ?
O2 C27 C28 119.32(15) . . ?
C26 C27 C28 119.18(15) . . ?
N4 C20 C19 109.19(13) . . ?
N4 C20 C21 109.27(13) . . ?
C19 C20 C21 110.81(14) . . ?
N4 C20 H20 109.2 . . ?
C19 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
N9 C73 C65 123.72(16) . . ?
N9 C73 H73 118.1 . . ?
C65 C73 H73 118.1 . . ?
N3 C19 C20 109.22(14) . . ?
N3 C19 C24 109.18(13) . . ?
C20 C19 C24 109.83(14) . . ?
N3 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
C24 C19 H19 109.5 . . ?
C30 C31 C26 121.87(16) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C64 C65 C66 119.26(15) . . ?
C64 C65 C73 118.61(15) . . ?
C66 C65 C73 122.11(15) . . ?
C86 C81 C82 119.70(16) . . ?
C86 C81 C80 119.29(16) . . ?
C82 C81 C80 121.01(15) . . ?
C29 C28 C27 118.56(16) . . ?
C29 C28 C36 121.58(15) . . ?
C27 C28 C36 119.85(15) . . ?
C31 C30 C29 116.74(15) . . ?
C31 C30 C32 123.06(16) . . ?
C29 C30 C32 120.18(15) . . ?
N12 C98 C99 121.43(16) . . ?
N12 C98 H98 119.3 . . ?
C99 C98 H98 119.3 . . ?
N12 C93 C92 109.56(13) . . ?
N12 C93 C94 106.67(14) . . ?
C92 C93 C94 110.43(14) . . ?
N12 C93 H93 110.0 . . ?
C92 C93 H93 110.0 . . ?
C94 C93 H93 110.0 . . ?
N6 C38 C39 109.71(15) . . ?
N6 C38 C37 108.82(13) . . ?
C39 C38 C37 110.78(16) . . ?
N6 C38 H38 109.2 . . ?
C39 C38 H38 109.2 . . ?
C37 C38 H38 109.2 . . ?
C66 C67 C68 116.19(16) . . ?
C66 C67 C69 123.68(16) . . ?
C68 C67 C69 120.13(14) . . ?
C68 C63 C64 119.20(16) . . ?
C68 C63 C62 120.17(15) . . ?
C64 C63 C62 120.59(16) . . ?
N3 C18 C10 123.02(17) . . ?
N3 C18 H18 118.5 . . ?
C10 C18 H18 118.5 . . ?
N10 C80 C81 121.04(16) . . ?
N10 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C103 C104 C99 122.14(17) . . ?
C103 C104 H104 118.9 . . ?
C99 C104 H104 118.9 . . ?
C28 C29 C30 123.61(15) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C101 C102 C103 122.90(16) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C102 C101 C100 119.05(17) . . ?
C102 C101 C109 121.79(16) . . ?
C100 C101 C109 119.06(15) . . ?
N11 C92 C93 110.07(14) . . ?
N11 C92 C97 110.10(15) . . ?
C93 C92 C97 110.13(14) . . ?
N11 C92 H92 108.8 . . ?
C93 C92 H92 108.8 . . ?
C97 C92 H92 108.8 . . ?
N5 C37 C42 108.59(15) . . ?
N5 C37 C38 108.92(14) . . ?
C42 C37 C38 111.04(14) . . ?
N5 C37 H37 109.4 . . ?
C42 C37 H37 109.4 . . ?
C38 C37 H37 109.4 . . ?
C104 C99 C100 119.35(16) . . ?
C104 C99 C98 119.41(16) . . ?
C100 C99 C98 121.23(15) . . ?
C13 C8 C9 119.03(17) . . ?
C13 C8 C7 120.54(16) . . ?
C9 C8 C7 120.43(17) . . ?
O5 C82 C81 121.41(15) . . ?
O5 C82 C83 119.12(16) . . ?
C81 C82 C83 119.47(16) . . ?
O4 C64 C65 120.03(15) . . ?
O4 C64 C63 120.67(16) . . ?
C65 C64 C63 119.31(16) . . ?
C63 C68 C67 123.10(15) . . ?
C63 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C9 C10 C11 118.91(16) . . ?
C9 C10 C18 119.14(17) . . ?
C11 C10 C18 121.95(16) . . ?
N8 C62 C63 121.95(16) . . ?
N8 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
N7 C109 C101 122.60(16) . . ?
N7 C109 H109 118.7 . . ?
C101 C109 H109 118.7 . . ?
O1 C9 C10 118.87(16) . . ?
O1 C9 C8 121.27(17) . . ?
C10 C9 C8 119.86(17) . . ?
O3 C45 C46 119.32(16) . . ?
O3 C45 C44 121.17(16) . . ?
C46 C45 C44 119.51(17) . . ?
C85 C86 C81 122.10(17) . . ?
C85 C86 H86 118.9 . . ?
C81 C86 H86 118.9 . . ?
C13 C12 C11 116.79(17) . . ?
C13 C12 C14 120.43(16) . . ?
C11 C12 C14 122.71(16) . . ?
C17 C14 C12 112.45(15) . . ?
C17 C14 C15 107.87(16) . . ?
C12 C14 C15 108.78(15) . . ?
C17 C14 C16 107.63(16) . . ?
C12 C14 C16 110.20(16) . . ?
C15 C14 C16 109.86(16) . . ?
C67 C69 C70 112.23(14) . . ?
C67 C69 C72 108.36(15) . . ?
C70 C69 C72 108.51(16) . . ?
C67 C69 C71 109.98(15) . . ?
C70 C69 C71 107.87(16) . . ?
C72 C69 C71 109.87(14) . . ?
C104 C103 C102 117.07(16) . . ?
C104 C103 C105 122.67(17) . . ?
C102 C103 C105 120.26(16) . . ?
C84 C83 C82 118.58(16) . . ?
C84 C83 C91 122.15(16) . . ?
C82 C83 C91 119.27(16) . . ?
N11 C91 C83 123.11(17) . . ?
N11 C91 H91 118.4 . . ?
C83 C91 H91 118.4 . . ?
C47 C46 C45 119.01(17) . . ?
C47 C46 C54 121.99(17) . . ?
C45 C46 C54 118.99(17) . . ?
N7 C56 C61 109.05(16) . . ?
N7 C56 C57 110.75(15) . . ?
C61 C56 C57 109.49(15) . . ?
N7 C56 H56 109.2 . . ?
C61 C56 H56 109.2 . . ?
C57 C56 H56 109.2 . . ?
C23 C24 C19 111.36(14) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C23 C22 C21 110.54(15) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N9 C74 C75 109.57(14) . . ?
N9 C74 C79 109.06(15) . . ?
C75 C74 C79 110.53(15) . . ?
N9 C74 H74 109.2 . . ?
C75 C74 H74 109.2 . . ?
C79 C74 H74 109.2 . . ?
N5 C36 C28 122.00(16) . . ?
N5 C36 H36 119.0 . . ?
C28 C36 H36 119.0 . . ?
C12 C11 C10 122.89(17) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C107 C105 C103 112.23(16) . . ?
C107 C105 C106 108.52(17) . . ?
C103 C105 C106 109.86(16) . . ?
C107 C105 C108 108.62(18) . . ?
C103 C105 C108 108.80(15) . . ?
C106 C105 C108 108.75(16) . . ?
C83 C84 C85 123.49(17) . . ?
C83 C84 H84 118.3 . . ?
C85 C84 H84 118.3 . . ?
N8 C57 C58 109.12(15) . . ?
N8 C57 C56 110.06(14) . . ?
C58 C57 C56 110.65(15) . . ?
N8 C57 H57 109.0 . . ?
C58 C57 H57 109.0 . . ?
C56 C57 H57 109.0 . . ?
N10 C75 C74 108.93(14) . . ?
N10 C75 C76 108.66(14) . . ?
C74 C75 C76 110.47(15) . . ?
N10 C75 H75 109.6 . . ?
C74 C75 H75 109.6 . . ?
C76 C75 H75 109.6 . . ?
N2 C7 C8 120.82(17) . . ?
N2 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N6 C43 C44 121.92(17) . . ?
N6 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C12 C13 C8 122.51(17) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C86 C85 C84 116.65(17) . . ?
C86 C85 C87 123.03(17) . . ?
C84 C85 C87 120.32(17) . . ?
C48 C47 C46 123.06(18) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C22 C21 C20 110.91(14) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
N1 C54 C46 123.30(18) . . ?
N1 C54 H54 118.4 . . ?
C46 C54 H54 118.4 . . ?
C49 C44 C45 119.14(17) . . ?
C49 C44 C43 120.16(17) . . ?
C45 C44 C43 120.70(18) . . ?
C47 C48 C49 116.62(19) . . ?
C47 C48 C50 122.21(19) . . ?
C49 C48 C50 121.13(18) . . ?
C35 C32 C34 108.68(18) . . ?
C35 C32 C30 112.23(15) . . ?
C34 C32 C30 108.48(17) . . ?
C35 C32 C33 107.91(18) . . ?
C34 C32 C33 110.47(19) . . ?
C30 C32 C33 109.08(17) . . ?
N1 C1 C2 108.99(15) . . ?
N1 C1 C6 108.87(16) . . ?
C2 C1 C6 112.58(15) . . ?
N1 C1 H8 108.8 . . ?
C2 C1 H8 108.8 . . ?
C6 C1 H8 108.8 . . ?
C41 C42 C37 111.39(17) . . ?
C41 C42 H42A 109.4 . . ?
C37 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C37 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C49 C48 122.65(18) . . ?
C44 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 C24 110.87(16) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C40 C39 C38 111.58(16) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N2 C2 C1 108.12(15) . . ?
N2 C2 C3 107.79(16) . . ?
C1 C2 C3 111.57(17) . . ?
N2 C2 H9 109.8 . . ?
C1 C2 H9 109.8 . . ?
C3 C2 H9 109.8 . . ?
C95 C94 C93 111.76(17) . . ?
C95 C94 H94A 109.3 . . ?
C93 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 107.9 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C61 C56 111.93(17) . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C56 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C41 C40 C39 110.50(16) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C5 C6 C1 112.66(18) . . ?
C5 C6 H6A 109.1 . . ?
C1 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C96 C97 C92 110.83(16) . . ?
C96 C97 H97A 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 108.1 . . ?
C105 C108 H10A 109.5 . . ?
C105 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C105 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C95 C96 C97 110.82(16) . . ?
C95 C96 H96A 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C59 C60 C61 111.33(17) . . ?
C59 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C40 C41 C42 110.40(18) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C75 C76 C77 110.88(16) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C59 C58 C57 110.68(17) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C90 C87 C88 108.4(2) . . ?
C90 C87 C85 111.86(17) . . ?
C88 C87 C85 109.69(18) . . ?
C90 C87 C89 108.7(2) . . ?
C88 C87 C89 109.6(2) . . ?
C85 C87 C89 108.52(18) . . ?
C96 C95 C94 109.84(16) . . ?
C96 C95 H95A 109.7 . . ?
C94 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C60 C59 C58 111.29(16) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C4 C3 C2 112.26(18) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C74 C79 C78 110.64(17) . . ?
C74 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
N2R C3R C4R 178.9(3) . . ?
C53 C50 C52 108.4(3) . . ?
C53 C50 C51 107.0(3) . . ?
C52 C50 C51 110.5(3) . . ?
C53 C50 C48 111.9(2) . . ?
C52 C50 C48 110.9(2) . . ?
C51 C50 C48 108.0(2) . . ?
C6 C5 C4 110.85(18) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C5 C4 C3 110.03(18) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C78 C77 C76 110.16(19) . . ?
C78 C77 H77A 109.6 . . ?
C76 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
C76 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
N1R C1R C2R 179.0(3) . . ?
C77 C78 C79 109.5(2) . . ?
C77 C78 H78A 109.8 . . ?
C79 C78 H78A 109.8 . . ?
C77 C78 H78B 109.8 . . ?
C79 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C1R C2R H2R1 109.5 . . ?
C1R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C1R C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
C3R C4R H4R1 109.5 . . ?
C3R C4R H4R2 109.5 . . ?
H4R1 C4R H4R2 109.5 . . ?
C3R C4R H4R3 109.5 . . ?
H4R1 C4R H4R3 109.5 . . ?
H4R2 C4R H4R3 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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 0.500 0.000 0.000 1224 385 ' '
2 1.000 0.500 0.500 1224 385 ' '
_platon_squeeze_details          
;
4 molecules of DCM have been squeezed
;


_refine_diff_density_max         0.291
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.037

