# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_p
_database_code_depnum_ccdc_archive 'CCDC 1567112'
_audit_update_record             
;
2017-08-07 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H112 Cl2 N28 O26'
_chemical_formula_weight         1856.80

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   24.1839(9)
_cell_length_b                   31.5567(9)
_cell_length_c                   12.6112(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.990(3)
_cell_angle_gamma                90.00
_cell_volume                     9296.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1230
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3928
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9618
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            47509
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8174
_reflns_number_gt                3413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8174
_refine_ls_number_parameters     539
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3470
_refine_ls_wR_factor_gt          0.2997
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.04950(15) 0.24327(13) -0.0755(3) 0.0681(11) Uani 1 1 d . . .
O2 O 0.28659(18) 0.26021(14) 0.3924(3) 0.0750(13) Uani 1 1 d . . .
O3 O 0.22797(19) 0.35347(13) 0.2558(4) 0.0780(13) Uani 1 1 d . . .
O4 O 0.40082(17) 0.21162(15) 0.3077(3) 0.0721(12) Uani 1 1 d . . .
O5 O 0.22206(17) 0.10170(14) -0.0268(3) 0.0735(12) Uani 1 1 d . . .
O6 O 0.11475(16) 0.15362(13) 0.0634(3) 0.0686(11) Uani 1 1 d . . .
N1 N 0.1910(2) 0.24287(19) 0.3343(4) 0.0702(15) Uani 1 1 d . . .
N2 N 0.1518(2) 0.30603(17) 0.2365(4) 0.0688(14) Uani 1 1 d . . .
N3 N 0.08318(19) 0.26302(17) 0.1047(4) 0.0642(13) Uani 1 1 d . . .
N4 N 0.2545(2) 0.1911(2) 0.3559(4) 0.0726(15) Uani 1 1 d . . .
N5 N 0.2616(2) 0.11612(15) 0.1586(4) 0.0628(13) Uani 1 1 d . . .
N6 N 0.3880(2) 0.15878(16) 0.1763(4) 0.0635(13) Uani 1 1 d . . .
N7 N 0.3300(2) 0.16010(17) 0.2867(4) 0.0686(14) Uani 1 1 d . . .
N8 N 0.1497(2) 0.35473(17) 0.1054(4) 0.0684(14) Uani 1 1 d . . .
N9 N 0.3184(2) 0.11551(16) 0.0456(4) 0.0633(13) Uani 1 1 d . . .
N10 N 0.1853(2) 0.14877(17) 0.2239(4) 0.0631(14) Uani 1 1 d . . .
N11 N 0.07939(19) 0.31132(17) -0.0242(4) 0.0625(13) Uani 1 1 d . . .
N12 N 0.1207(2) 0.19934(17) 0.2054(4) 0.0625(13) Uani 1 1 d . . .
C22 C 0.0928(2) 0.3350(2) 0.0748(5) 0.0645(16) Uani 1 1 d . . .
H22A H 0.0631 0.3562 0.0735 0.077 Uiso 1 1 calc R . .
C21 C 0.2005(2) 0.1681(2) 0.3315(5) 0.0655(17) Uani 1 1 d . . .
C20 C 0.0708(2) 0.2237(2) 0.1523(5) 0.0692(18) Uani 1 1 d . . .
H20A H 0.0466 0.2066 0.0949 0.083 Uiso 1 1 calc R . .
H20B H 0.0494 0.2300 0.2056 0.083 Uiso 1 1 calc R . .
C19 C 0.1548(3) 0.2049(2) 0.3192(5) 0.0714(18) Uani 1 1 d . . .
C18 C 0.3587(3) 0.1191(2) 0.1531(5) 0.0692(17) Uani 1 1 d . . .
H18A H 0.3853 0.0951 0.1684 0.083 Uiso 1 1 calc R . .
C17 C 0.1386(2) 0.1659(2) 0.1558(5) 0.0585(16) Uani 1 1 d . . .
C16 C 0.0944(3) 0.3026(2) 0.1657(6) 0.0717(18) Uani 1 1 d . . .
H16A H 0.0653 0.3085 0.2052 0.086 Uiso 1 1 calc R . .
C15 C 0.1810(3) 0.3395(2) 0.2051(6) 0.0759(19) Uani 1 1 d . . .
C14 C 0.1707(3) 0.2852(2) 0.3416(5) 0.077(2) Uani 1 1 d . . .
H14A H 0.2011 0.3018 0.3884 0.093 Uiso 1 1 calc R . .
H14B H 0.1391 0.2843 0.3758 0.093 Uiso 1 1 calc R . .
C13 C 0.2473(3) 0.2343(3) 0.3632(5) 0.075(2) Uani 1 1 d . . .
C12 C 0.2635(3) 0.11032(19) 0.0515(6) 0.0669(17) Uani 1 1 d . . .
C11 C 0.3108(3) 0.1710(2) 0.3822(5) 0.0771(19) Uani 1 1 d . . .
H11A H 0.3385 0.1900 0.4280 0.093 Uiso 1 1 calc R . .
H11B H 0.3095 0.1454 0.4243 0.093 Uiso 1 1 calc R . .
C10 C 0.3188(3) 0.1197(2) 0.2312(5) 0.0658(17) Uani 1 1 d . . .
H10A H 0.3272 0.0961 0.2835 0.079 Uiso 1 1 calc R . .
C9 C 0.0629(2) 0.3291(2) -0.1342(5) 0.0700(18) Uani 1 1 d . . .
H9A H 0.0392 0.3539 -0.1340 0.084 Uiso 1 1 calc R . .
H9B H 0.0400 0.3084 -0.1836 0.084 Uiso 1 1 calc R . .
C8 C 0.2103(3) 0.1097(2) 0.1945(5) 0.0715(18) Uani 1 1 d . . .
H8A H 0.2191 0.0910 0.2577 0.086 Uiso 1 1 calc R . .
H8B H 0.1821 0.0956 0.1364 0.086 Uiso 1 1 calc R . .
C7 C 0.0898(4) 0.1570(3) 0.3932(6) 0.097(3) Uani 1 1 d . . .
H7A H 0.0618 0.1535 0.3232 0.117 Uiso 1 1 calc R . .
H7B H 0.0699 0.1545 0.4506 0.117 Uiso 1 1 calc R . .
C6 C 0.0686(2) 0.2697(2) -0.0059(5) 0.0590(16) Uani 1 1 d . . .
C5 C 0.3762(3) 0.1806(2) 0.2626(5) 0.0698(18) Uani 1 1 d . . .
C4 C 0.1969(3) 0.1376(3) 0.4236(5) 0.090(2) Uani 1 1 d . . .
H4A H 0.2232 0.1142 0.4253 0.107 Uiso 1 1 calc R . .
H4B H 0.2085 0.1523 0.4935 0.107 Uiso 1 1 calc R . .
C3 C 0.1165(3) 0.2008(3) 0.3981(6) 0.087(2) Uani 1 1 d . . .
H3A H 0.1391 0.2063 0.4724 0.104 Uiso 1 1 calc R . .
H3B H 0.0864 0.2219 0.3797 0.104 Uiso 1 1 calc R . .
C2 C 0.3354(3) 0.1075(2) -0.0525(6) 0.0750(19) Uani 1 1 d . . .
H2A H 0.3044 0.0930 -0.1040 0.090 Uiso 1 1 calc R . .
H2B H 0.3681 0.0886 -0.0355 0.090 Uiso 1 1 calc R . .
C1 C 0.1364(4) 0.1204(3) 0.4078(7) 0.114(3) Uani 1 1 d . . .
H1A H 0.1351 0.1032 0.4709 0.137 Uiso 1 1 calc R . .
H1B H 0.1271 0.1022 0.3435 0.137 Uiso 1 1 calc R . .
N14 N 0.10099(12) 0.16126(10) 0.7025(3) 0.0628(13) Uani 1 1 d G . .
C38 C 0.04464(14) 0.17361(10) 0.6574(3) 0.0642(16) Uani 1 1 d G . .
H38A H 0.0342 0.2018 0.6605 0.077 Uiso 1 1 calc R . .
C37 C 0.00393(11) 0.14375(14) 0.6075(3) 0.0609(16) Uani 1 1 d G . .
H37A H -0.0338 0.1520 0.5773 0.073 Uiso 1 1 calc R . .
C36 C 0.01957(18) 0.10154(12) 0.6029(3) 0.077(2) Uani 1 1 d G . .
C34 C 0.0759(2) 0.08919(9) 0.6481(4) 0.095(2) Uani 1 1 d G . .
H34A H 0.0864 0.0609 0.6449 0.113 Uiso 1 1 calc R . .
C35 C 0.11663(13) 0.11905(12) 0.6979(4) 0.082(2) Uani 1 1 d G . .
H35A H 0.1543 0.1108 0.7281 0.098 Uiso 1 1 calc R . .
N13 N -0.1063(2) 0.02013(16) 0.4043(6) 0.200(7) Uani 1 1 d G . .
H13A H -0.1322 0.0043 0.3637 0.239 Uiso 1 1 calc R . .
C33 C -0.0704(3) 0.04398(18) 0.3574(4) 0.150(5) Uani 1 1 d G . .
H33A H -0.0745 0.0428 0.2821 0.180 Uiso 1 1 calc R . .
C31 C -0.0285(3) 0.06958(17) 0.4231(4) 0.096(2) Uani 1 1 d G . .
H31A H -0.0045 0.0855 0.3917 0.115 Uiso 1 1 calc R . .
C30 C -0.0224(3) 0.0713(2) 0.5357(4) 0.192(7) Uani 1 1 d G . .
C29 C -0.0583(3) 0.0475(3) 0.5826(4) 0.206(8) Uani 1 1 d G . .
H29A H -0.0542 0.0487 0.6579 0.248 Uiso 1 1 calc R . .
C32 C -0.1002(3) 0.0219(2) 0.5169(7) 0.149(5) Uani 1 1 d G . .
H32A H -0.1242 0.0059 0.5483 0.179 Uiso 1 1 calc R . .
C28 C 0.1462(3) 0.1907(3) 0.7507(6) 0.102(3) Uani 1 1 d D C .
H28A H 0.1809 0.1823 0.7310 0.122 Uiso 1 1 calc R . .
H28B H 0.1357 0.2187 0.7207 0.122 Uiso 1 1 calc R . .
C27 C 0.1575(3) 0.1924(2) 0.8665(6) 0.097(2) Uani 1 1 d DU . .
H27A H 0.1706 0.1649 0.8973 0.116 Uiso 1 1 calc R A 1
H27B H 0.1225 0.1993 0.8868 0.116 Uiso 1 1 calc R A 1
O1W O 0.45136(19) 0.10059(15) 0.4480(5) 0.111(2) Uani 1 1 d . . .
O2W O 0.4534(2) 0.2067(2) 0.5458(5) 0.126(2) Uani 1 1 d . . .
O3W O 0.2651(3) 0.03466(16) 0.4442(5) 0.132(2) Uani 1 1 d . . .
O4W O 0.2022(3) 0.0361(2) -0.1790(5) 0.134(2) Uani 1 1 d . . .
O5W O 0.2628(4) 0.4341(2) 0.3497(6) 0.178(3) Uani 1 1 d . . .
C25A C 0.2201(8) 0.2257(6) 1.0288(11) 0.152(6) Uani 0.60 1 d PDU B 1
H25A H 0.2480 0.2478 1.0517 0.228 Uiso 0.60 1 d PR B 1
H25B H 0.2369 0.1989 1.0547 0.228 Uiso 0.60 1 d PR B 1
H25C H 0.1880 0.2310 1.0585 0.228 Uiso 0.60 1 d PR B 1
C25B C 0.2612(5) 0.2299(3) 0.9191(8) 0.194(13) Uani 0.40 1 d PDU C 2
H25D H 0.2756 0.2551 0.9599 0.291 Uiso 0.40 1 d PR C 2
H25E H 0.2663 0.2321 0.8464 0.291 Uiso 0.40 1 d PR C 2
H25F H 0.2816 0.2057 0.9553 0.291 Uiso 0.40 1 d PR C 2
C26A C 0.2023(5) 0.2254(3) 0.9129(8) 0.204(16) Uani 0.60 1 d PRDU B 1
H26A H 0.1860 0.2525 0.8880 0.245 Uiso 0.60 1 d PR C 1
H26B H 0.2350 0.2214 0.8841 0.245 Uiso 0.60 1 d PR C 1
C26B C 0.2023(5) 0.2254(3) 0.9129(8) 0.100(9) Uani 0.40 1 d PRDU C 2
H26C H 0.2004 0.2283 0.9877 0.120 Uiso 0.40 1 d PR C 2
H26D H 0.1854 0.2508 0.8767 0.120 Uiso 0.40 1 d PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.213(7) . ?
O2 C13 1.236(8) . ?
O3 C15 1.232(7) . ?
O4 C5 1.208(8) . ?
O5 C12 1.241(7) . ?
O6 C17 1.221(6) . ?
N1 C13 1.342(8) . ?
N1 C14 1.435(9) . ?
N1 C19 1.467(8) . ?
N2 C15 1.385(9) . ?
N2 C14 1.443(8) . ?
N2 C16 1.447(8) . ?
N3 C6 1.364(7) . ?
N3 C20 1.442(8) . ?
N3 C16 1.455(8) . ?
N4 C13 1.381(9) . ?
N4 C21 1.457(7) . ?
N4 C11 1.461(9) . ?
N5 C12 1.375(8) . ?
N5 C8 1.441(8) . ?
N5 C10 1.451(7) . ?
N6 C5 1.378(8) . ?
N6 C18 1.431(8) . ?
N6 C9 1.473(8) 7 ?
N7 C5 1.391(8) . ?
N7 C11 1.439(8) . ?
N7 C10 1.445(8) . ?
N8 C15 1.375(8) . ?
N8 C2 1.456(8) 7 ?
N8 C22 1.468(7) . ?
N9 C12 1.358(8) . ?
N9 C2 1.423(8) . ?
N9 C18 1.455(7) . ?
N10 C17 1.344(7) . ?
N10 C21 1.444(7) . ?
N10 C8 1.462(8) . ?
N11 C6 1.370(8) . ?
N11 C22 1.418(7) . ?
N11 C9 1.454(8) . ?
N12 C17 1.354(8) . ?
N12 C20 1.442(8) . ?
N12 C19 1.470(7) . ?
C22 C16 1.528(9) . ?
C22 H22A 0.9800 . ?
C21 C4 1.528(9) . ?
C21 C19 1.584(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C3 1.530(9) . ?
C18 C10 1.548(9) . ?
C18 H18A 0.9800 . ?
C16 H16A 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9800 . ?
C9 N6 1.473(8) 7 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C3 1.521(10) . ?
C7 C1 1.592(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C1 1.525(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 N8 1.456(8) 7 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N14 C38 1.3900 . ?
N14 C35 1.3900 . ?
N14 C28 1.444(8) . ?
C38 C37 1.3900 . ?
C38 H38A 0.9300 . ?
C37 C36 1.3900 . ?
C37 H37A 0.9300 . ?
C36 C34 1.3900 . ?
C36 C30 1.488(4) . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
N13 C33 1.3900 . ?
N13 C32 1.3900 . ?
N13 H13A 0.8600 . ?
C33 C31 1.3900 . ?
C33 H33A 0.9300 . ?
C31 C30 1.3900 . ?
C31 H31A 0.9300 . ?
C30 C29 1.3900 . ?
C29 C32 1.3900 . ?
C29 H29A 0.9300 . ?
C32 H32A 0.9300 . ?
C28 C27 1.415(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 C26B 1.508(8) . ?
C27 C26A 1.508(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25A C26A 1.412(9) . ?
C25A H25A 0.9599 . ?
C25A H25B 0.9599 . ?
C25A H25C 0.9601 . ?
C25A H26C 0.6112 . ?
C25B C26B 1.4121 . ?
C25B H25D 0.9601 . ?
C25B H25E 0.9601 . ?
C25B H25F 0.9598 . ?
C25B H26B 0.7235 . ?
C26A H26A 0.9599 . ?
C26A H26B 0.9601 . ?
C26A H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26B H26A 0.9599 . ?
C26B H26B 0.9601 . ?
C26B H26C 0.9600 . ?
C26B H26D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C14 120.7(6) . . ?
C13 N1 C19 113.6(6) . . ?
C14 N1 C19 124.4(5) . . ?
C15 N2 C14 123.1(5) . . ?
C15 N2 C16 111.0(5) . . ?
C14 N2 C16 123.9(5) . . ?
C6 N3 C20 122.2(5) . . ?
C6 N3 C16 111.8(5) . . ?
C20 N3 C16 123.3(5) . . ?
C13 N4 C21 112.6(6) . . ?
C13 N4 C11 122.7(5) . . ?
C21 N4 C11 124.3(6) . . ?
C12 N5 C8 122.7(5) . . ?
C12 N5 C10 111.3(5) . . ?
C8 N5 C10 124.7(5) . . ?
C5 N6 C18 114.0(5) . . ?
C5 N6 C9 120.3(5) . 7 ?
C18 N6 C9 123.8(5) . 7 ?
C5 N7 C11 121.5(5) . . ?
C5 N7 C10 111.5(6) . . ?
C11 N7 C10 123.6(5) . . ?
C15 N8 C2 124.1(5) . 7 ?
C15 N8 C22 110.4(6) . . ?
C2 N8 C22 123.7(5) 7 . ?
C12 N9 C2 122.1(5) . . ?
C12 N9 C18 112.8(5) . . ?
C2 N9 C18 123.3(5) . . ?
C17 N10 C21 113.4(5) . . ?
C17 N10 C8 120.7(5) . . ?
C21 N10 C8 124.9(5) . . ?
C6 N11 C22 111.5(5) . . ?
C6 N11 C9 120.8(5) . . ?
C22 N11 C9 125.6(5) . . ?
C17 N12 C20 122.1(5) . . ?
C17 N12 C19 112.3(5) . . ?
C20 N12 C19 125.5(5) . . ?
N11 C22 N8 116.1(5) . . ?
N11 C22 C16 105.3(5) . . ?
N8 C22 C16 104.3(5) . . ?
N11 C22 H22A 110.3 . . ?
N8 C22 H22A 110.3 . . ?
C16 C22 H22A 110.3 . . ?
N10 C21 N4 113.8(5) . . ?
N10 C21 C4 113.5(5) . . ?
N4 C21 C4 112.1(5) . . ?
N10 C21 C19 102.6(5) . . ?
N4 C21 C19 102.7(5) . . ?
C4 C21 C19 111.2(5) . . ?
N3 C20 N12 114.5(5) . . ?
N3 C20 H20A 108.6 . . ?
N12 C20 H20A 108.6 . . ?
N3 C20 H20B 108.6 . . ?
N12 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N1 C19 N12 113.0(5) . . ?
N1 C19 C3 115.3(5) . . ?
N12 C19 C3 110.1(5) . . ?
N1 C19 C21 102.0(5) . . ?
N12 C19 C21 102.0(5) . . ?
C3 C19 C21 113.5(6) . . ?
N6 C18 N9 115.8(5) . . ?
N6 C18 C10 102.4(5) . . ?
N9 C18 C10 102.5(5) . . ?
N6 C18 H18A 111.8 . . ?
N9 C18 H18A 111.8 . . ?
C10 C18 H18A 111.8 . . ?
O6 C17 N10 126.5(6) . . ?
O6 C17 N12 124.0(6) . . ?
N10 C17 N12 109.5(5) . . ?
N2 C16 N3 114.1(5) . . ?
N2 C16 C22 104.3(5) . . ?
N3 C16 C22 102.2(5) . . ?
N2 C16 H16A 111.8 . . ?
N3 C16 H16A 111.8 . . ?
C22 C16 H16A 111.8 . . ?
O3 C15 N8 124.5(7) . . ?
O3 C15 N2 126.4(7) . . ?
N8 C15 N2 109.1(6) . . ?
N1 C14 N2 113.5(5) . . ?
N1 C14 H14A 108.9 . . ?
N2 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
N2 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O2 C13 N1 126.5(8) . . ?
O2 C13 N4 124.9(7) . . ?
N1 C13 N4 108.5(6) . . ?
O5 C12 N9 125.7(6) . . ?
O5 C12 N5 125.8(6) . . ?
N9 C12 N5 108.6(5) . . ?
N7 C11 N4 113.4(5) . . ?
N7 C11 H11A 108.9 . . ?
N4 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
N4 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N7 C10 N5 113.8(5) . . ?
N7 C10 C18 104.4(5) . . ?
N5 C10 C18 104.2(5) . . ?
N7 C10 H10A 111.3 . . ?
N5 C10 H10A 111.3 . . ?
C18 C10 H10A 111.3 . . ?
N11 C9 N6 113.3(4) . 7 ?
N11 C9 H9A 108.9 . . ?
N6 C9 H9A 108.9 7 . ?
N11 C9 H9B 108.9 . . ?
N6 C9 H9B 108.9 7 . ?
H9A C9 H9B 107.7 . . ?
N5 C8 N10 114.0(5) . . ?
N5 C8 H8A 108.7 . . ?
N10 C8 H8A 108.7 . . ?
N5 C8 H8B 108.7 . . ?
N10 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C3 C7 C1 112.0(6) . . ?
C3 C7 H7A 109.2 . . ?
C1 C7 H7A 109.2 . . ?
C3 C7 H7B 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O1 C6 N3 125.6(6) . . ?
O1 C6 N11 126.3(6) . . ?
N3 C6 N11 108.1(5) . . ?
O4 C5 N6 126.9(6) . . ?
O4 C5 N7 126.8(6) . . ?
N6 C5 N7 106.3(6) . . ?
C1 C4 C21 111.4(6) . . ?
C1 C4 H4A 109.3 . . ?
C21 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
C21 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C7 C3 C19 111.9(6) . . ?
C7 C3 H3A 109.2 . . ?
C19 C3 H3A 109.2 . . ?
C7 C3 H3B 109.2 . . ?
C19 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N9 C2 N8 114.5(5) . 7 ?
N9 C2 H2A 108.6 . . ?
N8 C2 H2A 108.6 7 . ?
N9 C2 H2B 108.6 . . ?
N8 C2 H2B 108.6 7 . ?
H2A C2 H2B 107.6 . . ?
C4 C1 C7 112.5(7) . . ?
C4 C1 H1A 109.1 . . ?
C7 C1 H1A 109.1 . . ?
C4 C1 H1B 109.1 . . ?
C7 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C38 N14 C35 120.0 . . ?
C38 N14 C28 123.2(4) . . ?
C35 N14 C28 116.7(4) . . ?
N14 C38 C37 120.0 . . ?
N14 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C34 C36 C37 120.0 . . ?
C34 C36 C30 120.4(4) . . ?
C37 C36 C30 119.0(4) . . ?
C36 C34 C35 120.0 . . ?
C36 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 N14 120.0 . . ?
C34 C35 H35A 120.0 . . ?
N14 C35 H35A 120.0 . . ?
C33 N13 C32 120.0 . . ?
C33 N13 H13A 120.0 . . ?
C32 N13 H13A 120.0 . . ?
N13 C33 C31 120.0 . . ?
N13 C33 H33A 120.0 . . ?
C31 C33 H33A 120.0 . . ?
C30 C31 C33 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C33 C31 H31A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C36 118.9(4) . . ?
C29 C30 C36 120.9(4) . . ?
C30 C29 C32 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C32 C29 H29A 120.0 . . ?
C29 C32 N13 120.0 . . ?
C29 C32 H32A 120.0 . . ?
N13 C32 H32A 120.0 . . ?
C27 C28 N14 112.4(6) . . ?
C27 C28 H28A 109.1 . . ?
N14 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
N14 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C27 C26B 110.8(7) . . ?
C28 C27 C26A 110.8(7) . . ?
C26B C27 C26A 0.0(10) . . ?
C28 C27 H27A 109.5 . . ?
C26B C27 H27A 109.5 . . ?
C26A C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26B C27 H27B 109.5 . . ?
C26A C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C26A C25A H25A 108.6 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 110.2 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A C25A H26C 33.1 . . ?
H25A C25A H26C 119.5 . . ?
H25B C25A H26C 125.0 . . ?
H25C C25A H26C 77.2 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26B C25B H26B 38.7 . . ?
H25D C25B H26B 140.7 . . ?
H25E C25B H26B 75.8 . . ?
H25F C25B H26B 104.7 . . ?
C25A C26A C27 113.8(11) . . ?
C25A C26A H26A 108.7 . . ?
C27 C26A H26A 107.1 . . ?
C25A C26A H26B 109.5 . . ?
C27 C26A H26B 109.9 . . ?
H26A C26A H26B 107.6 . . ?
C25A C26A H26C 20.4 . . ?
C27 C26A H26C 103.6 . . ?
H26A C26A H26C 96.7 . . ?
H26B C26A H26C 129.7 . . ?
C25A C26A H26D 117.7 . . ?
C27 C26A H26D 102.5 . . ?
H26A C26A H26D 9.0 . . ?
H26B C26A H26D 102.8 . . ?
H26C C26A H26D 105.4 . . ?
C25B C26B C27 134.8(6) . . ?
C25B C26B H26A 104.5 . . ?
C27 C26B H26A 107.1 . . ?
C25B C26B H26B 28.1 . . ?
C27 C26B H26B 109.9 . . ?
H26A C26B H26B 107.6 . . ?
C25B C26B H26C 103.9 . . ?
C27 C26B H26C 103.6 . . ?
H26A C26B H26C 96.7 . . ?
H26B C26B H26C 129.7 . . ?
C25B C26B H26D 103.9 . . ?
C27 C26B H26D 102.5 . . ?
H26A C26B H26D 9.0 . . ?
H26B C26B H26D 102.8 . . ?
H26C C26B H26D 105.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.094

# SQUEEZE RESULTS (APPEND TO CIF)
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.017 817 128 ' '
2 0.000 0.500 -0.012 817 128 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1567113'
_audit_update_record             
;
2017-08-07 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H176 Cl6 N52 O50 Sr2'
_chemical_formula_weight         3390.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8381(7)
_cell_length_b                   15.6916(9)
_cell_length_c                   22.2878(13)
_cell_angle_alpha                92.995(2)
_cell_angle_beta                 98.521(2)
_cell_angle_gamma                106.862(2)
_cell_volume                     4227.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8409
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1766
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35274
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.10
_reflns_number_total             14647
_reflns_number_gt                10259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14647
_refine_ls_number_parameters     964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.43485(3) 0.39431(2) 0.101292(16) 0.03720(14) Uani 1 1 d . . .
O1 O 1.0504(2) 0.92611(19) 0.20625(13) 0.0494(7) Uani 1 1 d . . .
O2 O 0.7845(2) 0.6807(2) 0.41901(14) 0.0556(8) Uani 1 1 d . . .
O3 O 0.6298(2) 0.39849(18) 0.15279(12) 0.0431(7) Uani 1 1 d . . .
O4 O 0.4849(2) 0.75500(19) 0.07251(13) 0.0521(8) Uani 1 1 d . . .
O1W O 0.3385(2) 0.5144(2) 0.07988(13) 0.0551(8) Uani 1 1 d . . .
O4W O 0.2422(3) 0.3241(2) 0.13063(16) 0.0675(9) Uani 1 1 d . . .
O5 O 0.9936(2) 0.60439(18) 0.36056(13) 0.0468(7) Uani 1 1 d . . .
O6 O 0.8438(2) 0.9979(2) 0.27053(13) 0.0531(8) Uani 1 1 d . . .
O6W O 0.5736(3) 0.5446(2) 0.08128(16) 0.0636(9) Uani 1 1 d . . .
O7 O 0.7088(2) 0.8686(2) 0.37134(12) 0.0484(7) Uani 1 1 d . . .
O8 O 0.68894(19) 0.68522(16) 0.00082(11) 0.0355(6) Uani 1 1 d . . .
O9 O 0.3484(2) 0.64591(16) 0.17181(11) 0.0388(6) Uani 1 1 d . . .
O10 O 0.76304(19) 0.50485(17) 0.04670(12) 0.0394(6) Uani 1 1 d . . .
O11 O 0.4377(2) 0.45994(17) 0.20924(12) 0.0394(6) Uani 1 1 d . . .
O2W O 0.4266(3) 0.2355(2) 0.12568(19) 0.0798(11) Uani 1 1 d . . .
O12 O 1.1220(2) 0.72766(17) 0.24881(12) 0.0403(6) Uani 1 1 d . . .
O3W O 0.5526(3) 0.3642(3) 0.02218(17) 0.0947(15) Uani 1 1 d . . .
N1 N 0.5499(3) 0.4447(2) 0.29630(14) 0.0378(7) Uani 1 1 d . . .
N2 N 0.5962(2) 0.6307(2) 0.38543(15) 0.0396(8) Uani 1 1 d . . .
N3 N 1.0745(2) 0.70127(19) 0.14408(14) 0.0340(7) Uani 1 1 d . . .
N4 N 0.8113(2) 0.4177(2) 0.19324(15) 0.0381(7) Uani 1 1 d . . .
N5 N 0.6895(2) 0.3960(2) 0.25533(14) 0.0354(7) Uani 1 1 d . . .
N6 N 0.5154(2) 0.86669(19) 0.14933(14) 0.0343(7) Uani 1 1 d . . .
N7 N 0.4116(2) 0.78776(19) 0.22301(13) 0.0321(7) Uani 1 1 d . . .
N8 N 0.6928(3) 0.5354(2) 0.37779(14) 0.0388(8) Uani 1 1 d . . .
N9 N 0.9086(2) 0.49496(19) 0.11663(14) 0.0336(7) Uani 1 1 d . . .
N10 N 0.6585(3) 0.9610(2) 0.22905(15) 0.0430(8) Uani 1 1 d . . .
N11 N 0.9342(2) 0.60993(19) 0.06026(14) 0.0329(7) Uani 1 1 d . . .
N12 N 0.7758(2) 0.83072(19) 0.04307(14) 0.0335(7) Uani 1 1 d . . .
N13 N 0.3940(2) 0.67060(19) 0.27628(13) 0.0326(7) Uani 1 1 d . . .
N14 N 0.9566(2) 0.5031(2) 0.27580(14) 0.0368(7) Uani 1 1 d . . .
N15 N 0.5602(2) 0.8770(2) 0.30218(14) 0.0372(8) Uani 1 1 d . . .
N16 N 1.0515(2) 0.5847(2) 0.19898(14) 0.0355(7) Uani 1 1 d . . .
N17 N 0.9174(2) 0.92510(19) 0.12518(14) 0.0344(7) Uani 1 1 d . . .
N18 N 0.5398(2) 0.7608(2) 0.35781(14) 0.0368(7) Uani 1 1 d . . .
N19 N 1.0163(2) 0.83188(19) 0.11798(14) 0.0348(7) Uani 1 1 d . . .
N20 N 0.7812(2) 0.9778(2) 0.16676(14) 0.0363(7) Uani 1 1 d . . .
N21 N 0.4576(2) 0.5426(2) 0.30145(13) 0.0322(7) Uani 1 1 d . . .
N22 N 0.8767(2) 0.73971(19) 0.03481(14) 0.0321(7) Uani 1 1 d . . .
N23 N 0.6386(2) 0.87944(19) 0.08770(14) 0.0332(7) Uani 1 1 d . . .
N24 N 0.8325(3) 0.4860(2) 0.33717(15) 0.0396(8) Uani 1 1 d . . .
C1 C 0.7914(3) 0.4047(2) 0.29554(18) 0.0372(9) Uani 1 1 d . . .
H1A H 0.7872 0.3513 0.3172 0.045 Uiso 1 1 calc R . .
C2 C 1.1321(3) 0.6346(3) 0.05710(19) 0.0440(10) Uani 1 1 d . . .
H2A H 1.1367 0.6861 0.0350 0.066 Uiso 1 1 calc R . .
H2B H 1.1124 0.5819 0.0288 0.066 Uiso 1 1 calc R . .
H2C H 1.2023 0.6413 0.0819 0.066 Uiso 1 1 calc R . .
C3 C 0.9580(3) 0.8258(2) 0.05637(17) 0.0314(8) Uani 1 1 d . . .
H3A H 1.0094 0.8443 0.0278 0.038 Uiso 1 1 calc R . .
C4 C 1.1073(3) 0.7952(2) 0.13365(18) 0.0364(9) Uani 1 1 d . . .
H4A H 1.1504 0.8027 0.1010 0.044 Uiso 1 1 calc R . .
H4B H 1.1548 0.8295 0.1702 0.044 Uiso 1 1 calc R . .
C5 C 0.5695(3) 0.7108(3) 0.40580(18) 0.0444(10) Uani 1 1 d . . .
H5A H 0.5088 0.6930 0.4283 0.053 Uiso 1 1 calc R . .
H5B H 0.6328 0.7495 0.4337 0.053 Uiso 1 1 calc R . .
C6 C 0.5800(3) 0.4791(3) 0.35998(17) 0.0378(9) Uani 1 1 d . . .
H6A H 0.5603 0.4318 0.3870 0.045 Uiso 1 1 calc R . .
C7 C 1.0609(3) 0.5402(3) 0.25474(18) 0.0391(9) Uani 1 1 d . . .
H7A H 1.0926 0.4922 0.2476 0.047 Uiso 1 1 calc R . .
H7B H 1.1115 0.5829 0.2868 0.047 Uiso 1 1 calc R . .
C8 C 0.4418(3) 0.8297(2) 0.28623(16) 0.0326(8) Uani 1 1 d . . .
C9 C 0.7689(3) 0.9801(2) 0.22665(18) 0.0369(9) Uani 1 1 d . . .
C10 C 1.0963(3) 0.4809(3) 0.1269(2) 0.0457(10) Uani 1 1 d . . .
H10A H 1.0799 0.4333 0.1527 0.069 Uiso 1 1 calc R . .
H10B H 1.1732 0.5141 0.1369 0.069 Uiso 1 1 calc R . .
H10C H 1.0793 0.4563 0.0850 0.069 Uiso 1 1 calc R . .
C11 C 0.3430(3) 0.7359(3) 0.36755(18) 0.0411(9) Uani 1 1 d . . .
H11A H 0.3398 0.6837 0.3887 0.062 Uiso 1 1 calc R . .
H11B H 0.2715 0.7299 0.3444 0.062 Uiso 1 1 calc R . .
H11C H 0.3646 0.7879 0.3966 0.062 Uiso 1 1 calc R . .
C12 C 0.6155(3) 0.9639(3) 0.28489(18) 0.0439(10) Uani 1 1 d . . .
H12A H 0.5639 0.9986 0.2806 0.053 Uiso 1 1 calc R . .
H12B H 0.6759 0.9947 0.3174 0.053 Uiso 1 1 calc R . .
C13 C 0.7848(3) 0.5007(3) 0.39076(17) 0.0420(9) Uani 1 1 d . . .
H13A H 0.7608 0.4445 0.4083 0.050 Uiso 1 1 calc R . .
H13B H 0.8416 0.5423 0.4209 0.050 Uiso 1 1 calc R . .
C14 C 0.8876(3) 1.0020(2) 0.14801(19) 0.0370(9) Uani 1 1 d . . .
H14A H 0.9433 1.0341 0.1824 0.044 Uiso 1 1 calc R . .
H14B H 0.8875 1.0421 0.1163 0.044 Uiso 1 1 calc R . .
C15 C 0.8505(3) 0.4107(2) 0.13596(18) 0.0379(9) Uani 1 1 d . . .
H15A H 0.8991 0.3734 0.1397 0.046 Uiso 1 1 calc R . .
H15B H 0.7877 0.3808 0.1045 0.046 Uiso 1 1 calc R . .
C16 C 0.3707(3) 0.8891(3) 0.2983(2) 0.0458(10) Uani 1 1 d . . .
H16A H 0.3848 0.9379 0.2734 0.069 Uiso 1 1 calc R . .
H16B H 0.3883 0.9122 0.3405 0.069 Uiso 1 1 calc R . .
H16C H 0.2941 0.8547 0.2886 0.069 Uiso 1 1 calc R . .
C17 C 0.5127(3) 0.5468(3) 0.36397(16) 0.0355(9) Uani 1 1 d . . .
H17A H 0.4596 0.5301 0.3919 0.043 Uiso 1 1 calc R . .
C18 C 0.5926(3) 0.9534(2) 0.16964(17) 0.0354(9) Uani 1 1 d . . .
H18A H 0.5562 1.0004 0.1666 0.042 Uiso 1 1 calc R . .
C19 C 0.5812(3) 0.3690(2) 0.27301(19) 0.0366(9) Uani 1 1 d . . .
H19A H 0.5810 0.3280 0.3041 0.044 Uiso 1 1 calc R . .
H19B H 0.5268 0.3374 0.2380 0.044 Uiso 1 1 calc R . .
C20 C 1.0265(3) 0.5434(2) 0.13679(17) 0.0323(8) Uani 1 1 d . . .
C21 C 0.4275(3) 0.7459(2) 0.32446(17) 0.0342(9) Uani 1 1 d . . .
C22 C 1.0448(3) 0.6259(2) 0.09751(17) 0.0335(8) Uani 1 1 d . . .
C23 C 0.8879(3) 0.8893(2) 0.06075(17) 0.0325(8) Uani 1 1 d . . .
H23A H 0.9052 0.9368 0.0337 0.039 Uiso 1 1 calc R . .
C24 C 0.8769(3) 0.4175(2) 0.25206(17) 0.0343(8) Uani 1 1 d . . .
H24A H 0.9110 0.3691 0.2523 0.041 Uiso 1 1 calc R . .
C25 C 0.7009(3) 0.6225(3) 0.39699(17) 0.0387(9) Uani 1 1 d . . .
C26 C 0.6783(3) 0.9642(2) 0.12557(18) 0.0355(9) Uani 1 1 d . . .
H26A H 0.6802 1.0149 0.1015 0.043 Uiso 1 1 calc R . .
C27 C 0.9344(3) 0.5384(3) 0.32813(17) 0.0356(9) Uani 1 1 d . . .
C28 C 0.6809(3) 0.8635(3) 0.03242(17) 0.0366(9) Uani 1 1 d . . .
H28A H 0.6226 0.8202 0.0041 0.044 Uiso 1 1 calc R . .
H28B H 0.7011 0.9189 0.0135 0.044 Uiso 1 1 calc R . .
C29 C 0.4782(3) 0.4802(2) 0.26401(17) 0.0310(8) Uani 1 1 d . . .
C30 C 0.5407(3) 0.8262(2) 0.09973(17) 0.0346(8) Uani 1 1 d . . .
C31 C 0.3637(3) 0.5764(2) 0.28611(17) 0.0340(8) Uani 1 1 d . . .
H31A H 0.3170 0.5419 0.2495 0.041 Uiso 1 1 calc R . .
H31B H 0.3207 0.5672 0.3188 0.041 Uiso 1 1 calc R . .
C32 C 0.9055(3) 0.6626(2) 0.01305(16) 0.0329(8) Uani 1 1 d . . .
H32A H 0.8435 0.6247 -0.0161 0.039 Uiso 1 1 calc R . .
H32B H 0.9674 0.6828 -0.0083 0.039 Uiso 1 1 calc R . .
C33 C 1.0000(3) 0.8976(2) 0.15487(17) 0.0316(8) Uani 1 1 d . . .
C34 C 1.0859(3) 0.6772(2) 0.20234(17) 0.0334(8) Uani 1 1 d . . .
C35 C 0.7025(3) 0.4039(2) 0.19630(18) 0.0337(8) Uani 1 1 d . . .
C36 C 0.4099(3) 0.8342(2) 0.16941(18) 0.0352(9) Uani 1 1 d . . .
H36A H 0.3829 0.8847 0.1771 0.042 Uiso 1 1 calc R . .
H36B H 0.3577 0.7943 0.1365 0.042 Uiso 1 1 calc R . .
C37 C 0.6121(3) 0.8377(3) 0.34583(17) 0.0367(9) Uani 1 1 d . . .
C38 C 0.3832(3) 0.6966(2) 0.21962(16) 0.0311(8) Uani 1 1 d . . .
C39 C 0.7730(3) 0.7462(2) 0.02444(15) 0.0297(8) Uani 1 1 d . . .
C40 C 0.8594(3) 0.5344(2) 0.07261(17) 0.0329(9) Uani 1 1 d . . .
N26 N 0.4617(3) 1.0687(3) 0.5482(2) 0.0695(13) Uani 1 1 d . . .
H26B H 0.5183 1.0981 0.5747 0.083 Uiso 1 1 calc R . .
N25 N -0.0205(3) 0.8393(3) 0.34141(17) 0.0514(10) Uani 1 1 d . . .
C42 C -0.2421(6) 0.6817(7) 0.2176(4) 0.173(5) Uani 1 1 d . . .
H42A H -0.2269 0.6717 0.1769 0.207 Uiso 1 1 calc R . .
H42B H -0.2629 0.6231 0.2324 0.207 Uiso 1 1 calc R . .
C48 C 0.1320(4) 0.9691(4) 0.3716(2) 0.0737(16) Uani 1 1 d . . .
H48A H 0.1701 1.0277 0.3664 0.088 Uiso 1 1 calc R . .
C46 C 0.0221(4) 0.7976(3) 0.3827(3) 0.0765(17) Uani 1 1 d . . .
H46A H -0.0149 0.7382 0.3864 0.092 Uiso 1 1 calc R . .
C54 C 0.4004(4) 0.9879(4) 0.5561(2) 0.0668(15) Uani 1 1 d . . .
H54A H 0.4203 0.9628 0.5912 0.080 Uiso 1 1 calc R . .
C53 C 0.4325(4) 1.1017(4) 0.4987(3) 0.0703(15) Uani 1 1 d . . .
H53A H 0.4746 1.1588 0.4927 0.084 Uiso 1 1 calc R . .
C47 C 0.1190(4) 0.8386(3) 0.4205(3) 0.0721(16) Uani 1 1 d . . .
H47A H 0.1467 0.8066 0.4494 0.086 Uiso 1 1 calc R . .
C52 C 0.3435(4) 1.0581(3) 0.4543(2) 0.0625(13) Uani 1 1 d . . .
H52A H 0.3281 1.0853 0.4194 0.075 Uiso 1 1 calc R . .
C50 C 0.2777(3) 0.9749(3) 0.4616(2) 0.0499(11) Uani 1 1 d . . .
C51 C 0.3090(4) 0.9386(4) 0.5153(2) 0.0593(13) Uani 1 1 d . . .
H51A H 0.2683 0.8821 0.5231 0.071 Uiso 1 1 calc R . .
C49 C 0.1763(3) 0.9245(3) 0.41720(19) 0.0453(10) Uani 1 1 d . . .
C45 C 0.0328(4) 0.9264(4) 0.3347(2) 0.0703(15) Uani 1 1 d . . .
H45A H 0.0022 0.9565 0.3055 0.084 Uiso 1 1 calc R . .
C44 C -0.1316(3) 0.7955(3) 0.3035(2) 0.0609(13) Uani 1 1 d . . .
H44A H -0.1821 0.7667 0.3299 0.073 Uiso 1 1 calc R . .
H44B H -0.1591 0.8413 0.2853 0.073 Uiso 1 1 calc R . .
C43 C -0.1313(4) 0.7287(3) 0.2548(2) 0.0543(11) Uani 1 1 d . . .
H43A H -0.1011 0.6843 0.2731 0.065 Uiso 1 1 calc R . .
H43B H -0.0825 0.7581 0.2278 0.065 Uiso 1 1 calc R . .
C41 C -0.3310(6) 0.7023(7) 0.2089(4) 0.161(5) Uani 1 1 d . . .
H41A H -0.3875 0.6549 0.1835 0.242 Uiso 1 1 calc R . .
H41B H -0.3195 0.7565 0.1893 0.242 Uiso 1 1 calc R . .
H41C H -0.3535 0.7111 0.2474 0.242 Uiso 1 1 calc R . .
Cl2A Cl 0.7617(5) 0.1257(4) 0.0023(3) 0.099(2) Uani 0.30 1 d P A 1
Cl2B Cl 0.8374(3) 0.18773(18) 0.05397(16) 0.0753(9) Uani 0.50 1 d P B 2
Cl2C Cl 0.9487(11) 0.2316(6) 0.0952(7) 0.142(5) Uani 0.20 1 d P C 3
Cl1A Cl 0.1464(2) 0.09736(17) 0.09516(9) 0.0997(9) Uani 0.70 1 d P D 1
Cl1B Cl 0.1533(9) 0.0081(6) 0.0726(5) 0.112(3) Uani 0.20 1 d P E 2
Cl1C Cl 0.0916(12) 0.1493(10) 0.0749(5) 0.075(5) Uani 0.10 1 d P F 3
O8W O 0.1789(4) 0.3605(3) 0.2487(2) 0.1063(15) Uani 1 1 d . . .
O5W O 0.9756(6) 0.2220(4) 0.2205(4) 0.172(3) Uani 1 1 d . . .
O7W O 0.1247(7) 0.1148(5) 0.2653(4) 0.217(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C33 1.220(4) . ?
O2 C25 1.206(4) . ?
O3 C35 1.224(4) . ?
O4 C30 1.211(4) . ?
O5 C27 1.214(4) . ?
O6 C9 1.223(5) . ?
O7 C37 1.229(4) . ?
O8 C39 1.239(4) . ?
O9 C38 1.238(4) . ?
O10 C40 1.227(4) . ?
O11 C29 1.240(4) . ?
O12 C34 1.214(4) . ?
N1 C29 1.349(5) . ?
N1 C6 1.446(5) . ?
N1 C19 1.454(5) . ?
N2 C25 1.375(5) . ?
N2 C17 1.441(5) . ?
N2 C5 1.462(5) . ?
N3 C34 1.370(5) . ?
N3 C4 1.451(5) . ?
N3 C22 1.454(4) . ?
N4 C35 1.363(5) . ?
N4 C15 1.450(5) . ?
N4 C24 1.450(5) . ?
N5 C35 1.358(5) . ?
N5 C1 1.439(5) . ?
N5 C19 1.451(5) . ?
N6 C30 1.373(5) . ?
N6 C18 1.435(5) . ?
N6 C36 1.448(4) . ?
N7 C38 1.364(4) . ?
N7 C36 1.432(5) . ?
N7 C8 1.470(4) . ?
N8 C25 1.381(5) . ?
N8 C13 1.436(5) . ?
N8 C6 1.445(5) . ?
N9 C40 1.361(5) . ?
N9 C15 1.440(5) . ?
N9 C20 1.472(4) . ?
N10 C9 1.371(5) . ?
N10 C12 1.438(5) . ?
N10 C18 1.441(5) . ?
N11 C40 1.362(5) . ?
N11 C32 1.442(5) . ?
N11 C22 1.479(4) . ?
N12 C39 1.358(4) . ?
N12 C28 1.448(5) . ?
N12 C23 1.448(4) . ?
N13 C38 1.348(5) . ?
N13 C31 1.452(5) . ?
N13 C21 1.473(4) . ?
N14 C27 1.368(5) . ?
N14 C24 1.449(4) . ?
N14 C7 1.454(5) . ?
N15 C37 1.370(5) . ?
N15 C12 1.445(5) . ?
N15 C8 1.465(4) . ?
N16 C34 1.383(5) . ?
N16 C20 1.449(5) . ?
N16 C7 1.464(5) . ?
N17 C33 1.355(5) . ?
N17 C14 1.457(4) . ?
N17 C23 1.467(5) . ?
N18 C37 1.360(5) . ?
N18 C5 1.430(5) . ?
N18 C21 1.468(4) . ?
N19 C33 1.367(5) . ?
N19 C3 1.448(5) . ?
N19 C4 1.452(5) . ?
N20 C9 1.367(5) . ?
N20 C14 1.439(5) . ?
N20 C26 1.445(5) . ?
N21 C29 1.362(5) . ?
N21 C17 1.455(5) . ?
N21 C31 1.456(5) . ?
N22 C39 1.352(4) . ?
N22 C32 1.444(4) . ?
N22 C3 1.452(4) . ?
N23 C30 1.365(5) . ?
N23 C26 1.450(5) . ?
N23 C28 1.456(4) . ?
N24 C27 1.378(5) . ?
N24 C1 1.451(5) . ?
N24 C13 1.458(5) . ?
C1 C24 1.547(5) . ?
C1 H1A 0.9800 . ?
C2 C22 1.520(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C23 1.533(5) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C17 1.557(5) . ?
C6 H6A 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C16 1.521(5) . ?
C8 C21 1.585(6) . ?
C10 C20 1.535(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C21 1.534(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9800 . ?
C18 C26 1.561(5) . ?
C18 H18A 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.582(5) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9800 . ?
C26 H26A 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N26 C53 1.294(7) . ?
N26 C54 1.321(7) . ?
N26 H26B 0.8600 . ?
N25 C46 1.302(6) . ?
N25 C45 1.367(6) . ?
N25 C44 1.494(5) . ?
C42 C41 1.264(9) . ?
C42 C43 1.494(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C48 C45 1.372(7) . ?
C48 C49 1.407(7) . ?
C48 H48A 0.9300 . ?
C46 C47 1.357(7) . ?
C46 H46A 0.9300 . ?
C54 C51 1.372(7) . ?
C54 H54A 0.9300 . ?
C53 C52 1.376(7) . ?
C53 H53A 0.9300 . ?
C47 C49 1.346(6) . ?
C47 H47A 0.9300 . ?
C52 C50 1.367(7) . ?
C52 H52A 0.9300 . ?
C50 C51 1.407(7) . ?
C50 C49 1.496(6) . ?
C51 H51A 0.9300 . ?
C45 H45A 0.9300 . ?
C44 C43 1.471(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 N1 C6 113.5(3) . . ?
C29 N1 C19 124.0(3) . . ?
C6 N1 C19 121.7(3) . . ?
C25 N2 C17 112.9(3) . . ?
C25 N2 C5 123.1(3) . . ?
C17 N2 C5 122.6(3) . . ?
C34 N3 C4 120.0(3) . . ?
C34 N3 C22 113.5(3) . . ?
C4 N3 C22 125.9(3) . . ?
C35 N4 C15 122.5(3) . . ?
C35 N4 C24 112.5(3) . . ?
C15 N4 C24 123.3(3) . . ?
C35 N5 C1 112.9(3) . . ?
C35 N5 C19 122.1(3) . . ?
C1 N5 C19 124.5(3) . . ?
C30 N6 C18 112.5(3) . . ?
C30 N6 C36 122.6(3) . . ?
C18 N6 C36 123.5(3) . . ?
C38 N7 C36 121.7(3) . . ?
C38 N7 C8 112.6(3) . . ?
C36 N7 C8 125.7(3) . . ?
C25 N8 C13 121.6(3) . . ?
C25 N8 C6 113.0(3) . . ?
C13 N8 C6 123.3(3) . . ?
C40 N9 C15 121.6(3) . . ?
C40 N9 C20 112.7(3) . . ?
C15 N9 C20 125.4(3) . . ?
C9 N10 C12 123.6(3) . . ?
C9 N10 C18 112.3(3) . . ?
C12 N10 C18 123.2(3) . . ?
C40 N11 C32 121.4(3) . . ?
C40 N11 C22 112.4(3) . . ?
C32 N11 C22 126.2(3) . . ?
C39 N12 C28 123.4(3) . . ?
C39 N12 C23 112.0(3) . . ?
C28 N12 C23 123.0(3) . . ?
C38 N13 C31 121.1(3) . . ?
C38 N13 C21 113.1(3) . . ?
C31 N13 C21 125.5(3) . . ?
C27 N14 C24 112.7(3) . . ?
C27 N14 C7 121.7(3) . . ?
C24 N14 C7 124.5(3) . . ?
C37 N15 C12 121.2(3) . . ?
C37 N15 C8 111.9(3) . . ?
C12 N15 C8 125.8(3) . . ?
C34 N16 C20 112.5(3) . . ?
C34 N16 C7 119.7(3) . . ?
C20 N16 C7 126.9(3) . . ?
C33 N17 C14 123.2(3) . . ?
C33 N17 C23 111.7(3) . . ?
C14 N17 C23 122.2(3) . . ?
C37 N18 C5 121.4(3) . . ?
C37 N18 C21 112.5(3) . . ?
C5 N18 C21 125.2(3) . . ?
C33 N19 C3 111.5(3) . . ?
C33 N19 C4 122.3(3) . . ?
C3 N19 C4 123.3(3) . . ?
C9 N20 C14 122.7(3) . . ?
C9 N20 C26 112.8(3) . . ?
C14 N20 C26 123.7(3) . . ?
C29 N21 C17 111.8(3) . . ?
C29 N21 C31 122.5(3) . . ?
C17 N21 C31 122.3(3) . . ?
C39 N22 C32 123.4(3) . . ?
C39 N22 C3 111.8(3) . . ?
C32 N22 C3 123.1(3) . . ?
C30 N23 C26 112.6(3) . . ?
C30 N23 C28 122.4(3) . . ?
C26 N23 C28 122.9(3) . . ?
C27 N24 C1 112.1(3) . . ?
C27 N24 C13 122.9(3) . . ?
C1 N24 C13 123.6(3) . . ?
N5 C1 N24 114.8(3) . . ?
N5 C1 C24 103.4(3) . . ?
N24 C1 C24 103.4(3) . . ?
N5 C1 H1A 111.6 . . ?
N24 C1 H1A 111.6 . . ?
C24 C1 H1A 111.6 . . ?
C22 C2 H2A 109.5 . . ?
C22 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C22 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N19 C3 N22 114.8(3) . . ?
N19 C3 C23 104.0(3) . . ?
N22 C3 C23 103.6(3) . . ?
N19 C3 H3A 111.3 . . ?
N22 C3 H3A 111.3 . . ?
C23 C3 H3A 111.3 . . ?
N3 C4 N19 114.7(3) . . ?
N3 C4 H4A 108.6 . . ?
N19 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
N19 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N18 C5 N2 114.6(3) . . ?
N18 C5 H5A 108.6 . . ?
N2 C5 H5A 108.6 . . ?
N18 C5 H5B 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N8 C6 N1 114.6(3) . . ?
N8 C6 C17 102.8(3) . . ?
N1 C6 C17 102.3(3) . . ?
N8 C6 H6A 112.1 . . ?
N1 C6 H6A 112.1 . . ?
C17 C6 H6A 112.1 . . ?
N14 C7 N16 114.2(3) . . ?
N14 C7 H7A 108.7 . . ?
N16 C7 H7A 108.7 . . ?
N14 C7 H7B 108.7 . . ?
N16 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N15 C8 N7 111.8(3) . . ?
N15 C8 C16 112.6(3) . . ?
N7 C8 C16 111.1(3) . . ?
N15 C8 C21 103.0(3) . . ?
N7 C8 C21 102.5(3) . . ?
C16 C8 C21 115.3(3) . . ?
O6 C9 N20 125.8(3) . . ?
O6 C9 N10 125.9(4) . . ?
N20 C9 N10 108.3(3) . . ?
C20 C10 H10A 109.5 . . ?
C20 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C20 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C12 N15 114.2(3) . . ?
N10 C12 H12A 108.7 . . ?
N15 C12 H12A 108.7 . . ?
N10 C12 H12B 108.7 . . ?
N15 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N8 C13 N24 113.4(3) . . ?
N8 C13 H13A 108.9 . . ?
N24 C13 H13A 108.9 . . ?
N8 C13 H13B 108.9 . . ?
N24 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N20 C14 N17 113.1(3) . . ?
N20 C14 H14A 109.0 . . ?
N17 C14 H14A 109.0 . . ?
N20 C14 H14B 109.0 . . ?
N17 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N9 C15 N4 114.7(3) . . ?
N9 C15 H15A 108.6 . . ?
N4 C15 H15A 108.6 . . ?
N9 C15 H15B 108.6 . . ?
N4 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 N21 113.9(3) . . ?
N2 C17 C6 103.7(3) . . ?
N21 C17 C6 103.4(3) . . ?
N2 C17 H17A 111.7 . . ?
N21 C17 H17A 111.7 . . ?
C6 C17 H17A 111.7 . . ?
N6 C18 N10 115.3(3) . . ?
N6 C18 C26 103.7(3) . . ?
N10 C18 C26 103.5(3) . . ?
N6 C18 H18A 111.3 . . ?
N10 C18 H18A 111.3 . . ?
C26 C18 H18A 111.3 . . ?
N5 C19 N1 112.4(3) . . ?
N5 C19 H19A 109.1 . . ?
N1 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
N1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N16 C20 N9 113.3(3) . . ?
N16 C20 C10 111.8(3) . . ?
N9 C20 C10 109.8(3) . . ?
N16 C20 C22 103.5(3) . . ?
N9 C20 C22 102.7(3) . . ?
C10 C20 C22 115.4(3) . . ?
N18 C21 N13 112.7(3) . . ?
N18 C21 C11 111.9(3) . . ?
N13 C21 C11 111.6(3) . . ?
N18 C21 C8 102.5(3) . . ?
N13 C21 C8 102.2(3) . . ?
C11 C21 C8 115.2(3) . . ?
N3 C22 N11 113.4(3) . . ?
N3 C22 C2 111.8(3) . . ?
N11 C22 C2 110.8(3) . . ?
N3 C22 C20 102.2(3) . . ?
N11 C22 C20 102.6(3) . . ?
C2 C22 C20 115.7(3) . . ?
N12 C23 N17 114.6(3) . . ?
N12 C23 C3 103.3(3) . . ?
N17 C23 C3 103.0(3) . . ?
N12 C23 H23A 111.8 . . ?
N17 C23 H23A 111.8 . . ?
C3 C23 H23A 111.8 . . ?
N14 C24 N4 114.4(3) . . ?
N14 C24 C1 103.3(3) . . ?
N4 C24 C1 102.9(3) . . ?
N14 C24 H24A 111.9 . . ?
N4 C24 H24A 111.9 . . ?
C1 C24 H24A 111.9 . . ?
O2 C25 N2 126.6(4) . . ?
O2 C25 N8 126.3(4) . . ?
N2 C25 N8 107.2(3) . . ?
N20 C26 N23 114.9(3) . . ?
N20 C26 C18 102.8(3) . . ?
N23 C26 C18 102.7(3) . . ?
N20 C26 H26A 111.9 . . ?
N23 C26 H26A 111.9 . . ?
C18 C26 H26A 111.9 . . ?
O5 C27 N14 126.1(4) . . ?
O5 C27 N24 126.2(4) . . ?
N14 C27 N24 107.7(3) . . ?
N12 C28 N23 113.5(3) . . ?
N12 C28 H28A 108.9 . . ?
N23 C28 H28A 108.9 . . ?
N12 C28 H28B 108.9 . . ?
N23 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
O11 C29 N1 125.9(3) . . ?
O11 C29 N21 125.3(3) . . ?
N1 C29 N21 108.8(3) . . ?
O4 C30 N23 127.0(3) . . ?
O4 C30 N6 124.7(3) . . ?
N23 C30 N6 108.2(3) . . ?
N13 C31 N21 114.0(3) . . ?
N13 C31 H31A 108.7 . . ?
N21 C31 H31A 108.7 . . ?
N13 C31 H31B 108.7 . . ?
N21 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N11 C32 N22 114.3(3) . . ?
N11 C32 H32A 108.7 . . ?
N22 C32 H32A 108.7 . . ?
N11 C32 H32B 108.7 . . ?
N22 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
O1 C33 N17 125.5(3) . . ?
O1 C33 N19 125.8(4) . . ?
N17 C33 N19 108.6(3) . . ?
O12 C34 N3 126.4(3) . . ?
O12 C34 N16 125.7(4) . . ?
N3 C34 N16 107.9(3) . . ?
O3 C35 N5 126.5(3) . . ?
O3 C35 N4 125.2(4) . . ?
N5 C35 N4 108.2(3) . . ?
N7 C36 N6 115.1(3) . . ?
N7 C36 H36A 108.5 . . ?
N6 C36 H36A 108.5 . . ?
N7 C36 H36B 108.5 . . ?
N6 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O7 C37 N18 125.1(4) . . ?
O7 C37 N15 125.1(4) . . ?
N18 C37 N15 109.8(3) . . ?
O9 C38 N13 125.5(3) . . ?
O9 C38 N7 124.9(3) . . ?
N13 C38 N7 109.5(3) . . ?
O8 C39 N22 125.6(3) . . ?
O8 C39 N12 125.4(3) . . ?
N22 C39 N12 109.0(3) . . ?
O10 C40 N9 125.1(3) . . ?
O10 C40 N11 125.2(4) . . ?
N9 C40 N11 109.7(3) . . ?
C53 N26 C54 116.8(5) . . ?
C53 N26 H26B 121.6 . . ?
C54 N26 H26B 121.6 . . ?
C46 N25 C45 120.2(4) . . ?
C46 N25 C44 121.0(4) . . ?
C45 N25 C44 118.6(4) . . ?
C41 C42 C43 131.9(7) . . ?
C41 C42 H42A 104.3 . . ?
C43 C42 H42A 104.3 . . ?
C41 C42 H42B 104.3 . . ?
C43 C42 H42B 104.3 . . ?
H42A C42 H42B 105.6 . . ?
C45 C48 C49 120.2(5) . . ?
C45 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
N25 C46 C47 121.7(5) . . ?
N25 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
N26 C54 C51 123.8(6) . . ?
N26 C54 H54A 118.1 . . ?
C51 C54 H54A 118.1 . . ?
N26 C53 C52 124.5(5) . . ?
N26 C53 H53A 117.7 . . ?
C52 C53 H53A 117.7 . . ?
C49 C47 C46 121.8(5) . . ?
C49 C47 H47A 119.1 . . ?
C46 C47 H47A 119.1 . . ?
C50 C52 C53 119.9(5) . . ?
C50 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C50 C51 115.8(4) . . ?
C52 C50 C49 123.6(5) . . ?
C51 C50 C49 120.6(4) . . ?
C54 C51 C50 119.1(5) . . ?
C54 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
C47 C49 C48 116.7(4) . . ?
C47 C49 C50 123.5(4) . . ?
C48 C49 C50 119.6(4) . . ?
N25 C45 C48 119.3(5) . . ?
N25 C45 H45A 120.4 . . ?
C48 C45 H45A 120.4 . . ?
C43 C44 N25 113.7(4) . . ?
C43 C44 H44A 108.8 . . ?
N25 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
N25 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C43 C42 114.7(4) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.091

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.002 0.493 1144 391 ' '
_platon_squeeze_details          
;
;
