# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mjp13_1
_database_code_depnum_ccdc_archive 'CCDC 1048488'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H45 N5 O3 Zn'
_chemical_formula_weight         853.30

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'
Zn Zn -1.5491 0.6778 '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                   24.4775(4)
_cell_length_b                   12.9680(2)
_cell_length_c                   26.5412(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3830(10)
_cell_angle_gamma                90.00
_cell_volume                     8400.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23068
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         78.00
_reflns_number_total             8544
_reflns_number_gt                6251
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1231P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8544
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.306435(16) 0.58974(3) 0.981300(14) 0.01994(14) Uani 1 1 d . . .
N24 N 0.38036(10) 0.5981(2) 0.94879(9) 0.0197(5) Uani 1 1 d . . .
N21 N 0.33946(10) 0.6759(2) 1.04090(9) 0.0196(5) Uani 1 1 d . . .
N23 N 0.27050(10) 0.5306(2) 0.91415(9) 0.0205(5) Uani 1 1 d . . .
N22 N 0.22912(10) 0.6046(2) 1.00646(9) 0.0205(5) Uani 1 1 d . . .
C11 C 0.21736(12) 0.4971(2) 0.90635(10) 0.0194(6) Uani 1 1 d . . .
C4 C 0.31279(12) 0.6999(2) 1.08279(11) 0.0208(6) Uani 1 1 d . . .
O2 O 0.22835(12) 0.3954(2) 1.20450(10) 0.0376(6) Uani 1 1 d . . .
C200 C 0.49186(13) 0.7164(2) 1.03719(11) 0.0225(6) Uani 1 1 d . . .
O3 O 0.32552(9) 0.44519(18) 1.02249(9) 0.0255(5) Uani 1 1 d . . .
N5 N 0.23616(12) 0.7306(2) 1.13277(9) 0.0241(5) Uani 1 1 d . . .
NH1 H 0.2233(18) 0.797(4) 1.1311(16) 0.033(11) Uiso 1 1 d . . .
C8 C 0.13643(12) 0.5983(3) 1.01487(11) 0.0220(6) Uani 1 1 d . . .
H8 H 0.0994 0.5842 1.0080 0.026 Uiso 1 1 calc R . .
C103 C 0.01238(14) 0.4238(3) 0.87664(13) 0.0291(7) Uani 1 1 d . . .
C16 C 0.39047(13) 0.5665(3) 0.90117(11) 0.0247(6) Uani 1 1 d . . .
C105 C 0.08434(13) 0.4278(2) 0.94570(12) 0.0243(6) Uani 1 1 d . . .
H105 H 0.0966 0.4082 0.9783 0.029 Uiso 1 1 calc R . .
C3 C 0.35184(13) 0.7322(3) 1.12293(11) 0.0246(6) Uani 1 1 d . . .
H3 H 0.3441 0.7519 1.1553 0.030 Uiso 1 1 calc R . .
C6 C 0.21792(13) 0.6502(2) 1.05107(11) 0.0217(6) Uani 1 1 d . . .
C2 C 0.40201(13) 0.7284(3) 1.10460(11) 0.0240(6) Uani 1 1 d . . .
H2 H 0.4353 0.7444 1.1221 0.029 Uiso 1 1 calc R . .
C13 C 0.26215(14) 0.4315(3) 0.84262(12) 0.0288(7) Uani 1 1 d . . .
H13 H 0.2711 0.3963 0.8139 0.035 Uiso 1 1 calc R . .
C9 C 0.18017(13) 0.5715(2) 0.98310(11) 0.0216(6) Uani 1 1 d . . .
C20 C 0.43518(13) 0.6824(2) 1.01910(11) 0.0228(6) Uani 1 1 d . . .
C7 C 0.15927(12) 0.6468(3) 1.05591(11) 0.0236(6) Uani 1 1 d . . .
H7 H 0.1409 0.6733 1.0825 0.028 Uiso 1 1 calc R . .
C10 C 0.17392(12) 0.5202(2) 0.93681(11) 0.0215(6) Uani 1 1 d . . .
C205 C 0.50135(12) 0.8162(3) 1.05644(11) 0.0218(6) Uani 1 1 d . . .
H205 H 0.4721 0.8616 1.0581 0.026 Uiso 1 1 calc R . .
C201 C 0.53793(13) 0.6509(3) 1.03527(12) 0.0258(6) Uani 1 1 d . . .
H201 H 0.5331 0.5840 1.0232 0.031 Uiso 1 1 calc R . .
C17 C 0.44601(14) 0.5941(3) 0.89152(12) 0.0279(7) Uani 1 1 d . . .
H17 H 0.4629 0.5822 0.8618 0.033 Uiso 1 1 calc R . .
C100 C 0.11825(13) 0.4872(2) 0.91725(11) 0.0224(6) Uani 1 1 d . . .
C150 C 0.37509(14) 0.4692(3) 0.82093(12) 0.0316(7) Uani 1 1 d . . .
C204 C 0.55408(13) 0.8483(3) 1.07313(11) 0.0260(6) Uani 1 1 d . . .
H204 H 0.5592 0.9144 1.0862 0.031 Uiso 1 1 calc R . .
C55 C 0.17453(14) 0.6997(3) 1.19821(11) 0.0274(7) Uani 1 1 d . . .
H55 H 0.1637 0.7685 1.1969 0.033 Uiso 1 1 calc R . .
O1 O 0.11379(11) 0.6576(3) 1.26393(10) 0.0436(7) Uani 1 1 d . . .
C50 C 0.21355(13) 0.6619(3) 1.16639(10) 0.0238(6) Uani 1 1 d . . .
C54 C 0.15274(14) 0.6312(3) 1.23146(11) 0.0313(7) Uani 1 1 d . . .
C19 C 0.42772(13) 0.6426(2) 0.97003(11) 0.0227(6) Uani 1 1 d . . .
C51 C 0.20800(14) 0.4943(3) 1.20376(12) 0.0295(7) Uani 1 1 d . . .
C18 C 0.46870(13) 0.6402(3) 0.93328(12) 0.0264(6) Uani 1 1 d . . .
H18 H 0.5042 0.6659 0.9379 0.032 Uiso 1 1 calc R . .
C14 C 0.29827(13) 0.4929(3) 0.87515(11) 0.0231(6) Uani 1 1 d . . .
C155 C 0.41872(15) 0.3989(3) 0.82474(14) 0.0350(8) Uani 1 1 d . . .
H155 H 0.4350 0.3811 0.8564 0.042 Uiso 1 1 calc R . .
C1 C 0.39383(12) 0.6945(2) 1.05247(10) 0.0192(5) Uani 1 1 d . . .
C12 C 0.21220(14) 0.4343(3) 0.86165(12) 0.0264(6) Uani 1 1 d . . .
H12 H 0.1805 0.4017 0.8482 0.032 Uiso 1 1 calc R . .
C52 C 0.23012(13) 0.5598(3) 1.16906(12) 0.0265(6) Uani 1 1 d . . .
H52 H 0.2558 0.5352 1.1479 0.032 Uiso 1 1 calc R . .
C203 C 0.59919(14) 0.7837(3) 1.07068(12) 0.0287(7) Uani 1 1 d . . .
C101 C 0.09769(13) 0.5153(3) 0.86836(11) 0.0243(6) Uani 1 1 d . . .
H101 H 0.1190 0.5562 0.8488 0.029 Uiso 1 1 calc R . .
C202 C 0.58974(14) 0.6848(3) 1.05103(13) 0.0288(7) Uani 1 1 d . . .
H202 H 0.6193 0.6406 1.0485 0.035 Uiso 1 1 calc R . .
C5 C 0.25611(13) 0.6926(2) 1.08662(11) 0.0226(6) Uani 1 1 d . . .
C15 C 0.35368(14) 0.5135(3) 0.86748(12) 0.0281(7) Uani 1 1 d . . .
C104 C 0.03218(14) 0.3972(3) 0.92589(13) 0.0285(7) Uani 1 1 d . . .
H104 H 0.0102 0.3584 0.9458 0.034 Uiso 1 1 calc R . .
C57 C 0.2071(2) 0.3253(4) 1.23926(16) 0.0466(10) Uani 1 1 d . . .
H57A H 0.2243 0.2593 1.2364 0.070 Uiso 1 1 calc R . .
H57B H 0.1682 0.3183 1.2318 0.070 Uiso 1 1 calc R . .
H57C H 0.2143 0.3510 1.2730 0.070 Uiso 1 1 calc R . .
C106 C -0.04294(15) 0.3894(3) 0.85488(14) 0.0367(8) Uani 1 1 d . . .
H10A H -0.0603 0.3493 0.8795 0.055 Uiso 1 1 calc R . .
H10B H -0.0389 0.3481 0.8254 0.055 Uiso 1 1 calc R . .
H10C H -0.0651 0.4486 0.8458 0.055 Uiso 1 1 calc R . .
C300 C 0.2852(2) 0.3673(4) 1.0273(2) 0.0541(12) Uani 1 1 d . . .
H30A H 0.2794 0.3284 0.9961 0.065 Uiso 1 1 calc R . .
H30B H 0.2506 0.3980 1.0349 0.065 Uiso 1 1 calc R . .
C151 C 0.35132(16) 0.4946(4) 0.77272(13) 0.0387(9) Uani 1 1 d . . .
H151 H 0.3222 0.5409 0.7692 0.046 Uiso 1 1 calc R . .
C53 C 0.16859(15) 0.5281(3) 1.23440(12) 0.0345(8) Uani 1 1 d . . .
H53 H 0.1530 0.4831 1.2565 0.041 Uiso 1 1 calc R . .
C102 C 0.04628(14) 0.4833(3) 0.84846(12) 0.0274(7) Uani 1 1 d . . .
H102 H 0.0343 0.5021 0.8156 0.033 Uiso 1 1 calc R . .
C56 C 0.0983(2) 0.7625(4) 1.26618(16) 0.0533(12) Uani 1 1 d . . .
H56A H 0.0709 0.7704 1.2899 0.080 Uiso 1 1 calc R . .
H56B H 0.0837 0.7848 1.2334 0.080 Uiso 1 1 calc R . .
H56C H 0.1298 0.8035 1.2768 0.080 Uiso 1 1 calc R . .
C206 C 0.65550(15) 0.8183(3) 1.08988(16) 0.0394(8) Uani 1 1 d . . .
H20A H 0.6813 0.7641 1.0852 0.059 Uiso 1 1 calc R . .
H20B H 0.6557 0.8345 1.1252 0.059 Uiso 1 1 calc R . .
H20C H 0.6655 0.8785 1.0716 0.059 Uiso 1 1 calc R . .
C303 C 0.3604(3) 0.3343(4) 1.0869(2) 0.0680(16) Uani 1 1 d . . .
H30C H 0.3882 0.2876 1.0760 0.082 Uiso 1 1 calc R . .
H30D H 0.3637 0.3378 1.1235 0.082 Uiso 1 1 calc R . .
C152 C 0.37161(17) 0.4501(5) 0.73011(15) 0.0512(12) Uani 1 1 d . . .
H152 H 0.3555 0.4666 0.6982 0.061 Uiso 1 1 calc R . .
C154 C 0.43791(17) 0.3554(4) 0.78140(15) 0.0463(11) Uani 1 1 d . . .
H154 H 0.4665 0.3080 0.7844 0.056 Uiso 1 1 calc R . .
C304 C 0.36677(17) 0.4389(3) 1.06454(14) 0.0374(8) Uani 1 1 d . . .
H30E H 0.3610 0.4921 1.0893 0.045 Uiso 1 1 calc R . .
H30F H 0.4032 0.4472 1.0530 0.045 Uiso 1 1 calc R . .
C153 C 0.41496(17) 0.3821(5) 0.73425(16) 0.0564(14) Uani 1 1 d . . .
H153 H 0.4286 0.3544 0.7054 0.068 Uiso 1 1 calc R . .
C301 C 0.3063(2) 0.3001(6) 1.0686(4) 0.130(5) Uani 1 1 d . . .
H30G H 0.2820 0.3024 1.0958 0.156 Uiso 1 1 calc R . .
H30H H 0.3079 0.2295 1.0567 0.156 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N21 2.051(2) . ?
Zn1 N22 2.063(2) . ?
Zn1 N24 2.066(2) . ?
Zn1 N23 2.073(2) . ?
Zn1 O3 2.202(2) . ?
N24 C16 1.369(4) . ?
N24 C19 1.377(4) . ?
N21 C1 1.365(4) . ?
N21 C4 1.368(4) . ?
N23 C14 1.372(4) . ?
N23 C11 1.372(4) . ?
N22 C6 1.370(4) . ?
N22 C9 1.375(4) . ?
C11 C10 1.416(4) . ?
C11 C12 1.436(4) . ?
C4 C5 1.402(4) . ?
C4 C3 1.438(4) . ?
O2 C51 1.376(5) . ?
O2 C57 1.422(5) . ?
C200 C205 1.404(5) . ?
C200 C201 1.416(4) . ?
C200 C20 1.499(4) . ?
O3 C300 1.425(5) . ?
O3 C304 1.449(4) . ?
N5 C50 1.404(4) . ?
N5 C5 1.440(4) . ?
C8 C7 1.343(5) . ?
C8 C9 1.454(4) . ?
C103 C102 1.392(5) . ?
C103 C104 1.402(5) . ?
C103 C106 1.499(5) . ?
C16 C15 1.400(5) . ?
C16 C17 1.448(4) . ?
C105 C100 1.396(4) . ?
C105 C104 1.400(5) . ?
C3 C2 1.356(4) . ?
C6 C5 1.390(4) . ?
C6 C7 1.452(4) . ?
C2 C1 1.451(4) . ?
C13 C12 1.359(5) . ?
C13 C14 1.429(5) . ?
C9 C10 1.395(4) . ?
C20 C19 1.400(4) . ?
C20 C1 1.404(4) . ?
C10 C100 1.484(4) . ?
C205 C204 1.396(4) . ?
C201 C202 1.377(5) . ?
C17 C18 1.341(5) . ?
C100 C101 1.403(4) . ?
C150 C155 1.402(5) . ?
C150 C151 1.404(5) . ?
C150 C15 1.493(4) . ?
C204 C203 1.391(5) . ?
C55 C54 1.387(5) . ?
C55 C50 1.410(4) . ?
O1 C54 1.377(4) . ?
O1 C56 1.414(6) . ?
C50 C52 1.385(5) . ?
C54 C53 1.393(6) . ?
C19 C18 1.452(4) . ?
C51 C53 1.380(5) . ?
C51 C52 1.392(5) . ?
C14 C15 1.412(5) . ?
C155 C154 1.394(5) . ?
C203 C202 1.397(5) . ?
C203 C206 1.501(5) . ?
C101 C102 1.390(5) . ?
C300 C301 1.465(7) . ?
C151 C152 1.395(5) . ?
C303 C301 1.446(9) . ?
C303 C304 1.493(6) . ?
C152 C153 1.378(7) . ?
C154 C153 1.376(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Zn1 N22 90.96(10) . . ?
N21 Zn1 N24 89.27(10) . . ?
N22 Zn1 N24 169.87(11) . . ?
N21 Zn1 N23 168.71(11) . . ?
N22 Zn1 N23 88.47(10) . . ?
N24 Zn1 N23 89.32(10) . . ?
N21 Zn1 O3 91.40(9) . . ?
N22 Zn1 O3 94.80(10) . . ?
N24 Zn1 O3 95.32(9) . . ?
N23 Zn1 O3 99.88(10) . . ?
C16 N24 C19 107.3(2) . . ?
C16 N24 Zn1 126.5(2) . . ?
C19 N24 Zn1 126.0(2) . . ?
C1 N21 C4 107.1(2) . . ?
C1 N21 Zn1 126.17(19) . . ?
C4 N21 Zn1 124.5(2) . . ?
C14 N23 C11 107.0(2) . . ?
C14 N23 Zn1 125.3(2) . . ?
C11 N23 Zn1 125.59(18) . . ?
C6 N22 C9 107.4(2) . . ?
C6 N22 Zn1 124.7(2) . . ?
C9 N22 Zn1 127.90(19) . . ?
N23 C11 C10 126.2(3) . . ?
N23 C11 C12 109.1(3) . . ?
C10 C11 C12 124.7(3) . . ?
N21 C4 C5 125.5(3) . . ?
N21 C4 C3 109.7(3) . . ?
C5 C4 C3 124.8(3) . . ?
C51 O2 C57 117.1(3) . . ?
C205 C200 C201 117.1(3) . . ?
C205 C200 C20 120.7(3) . . ?
C201 C200 C20 122.1(3) . . ?
C300 O3 C304 109.8(3) . . ?
C300 O3 Zn1 121.7(2) . . ?
C304 O3 Zn1 122.6(2) . . ?
C50 N5 C5 119.9(3) . . ?
C7 C8 C9 107.6(3) . . ?
C102 C103 C104 117.3(3) . . ?
C102 C103 C106 121.1(3) . . ?
C104 C103 C106 121.6(3) . . ?
N24 C16 C15 125.7(3) . . ?
N24 C16 C17 109.1(3) . . ?
C15 C16 C17 125.1(3) . . ?
C100 C105 C104 121.1(3) . . ?
C2 C3 C4 107.0(3) . . ?
N22 C6 C5 126.1(3) . . ?
N22 C6 C7 109.1(3) . . ?
C5 C6 C7 124.8(3) . . ?
C3 C2 C1 106.9(3) . . ?
C12 C13 C14 107.0(3) . . ?
N22 C9 C10 125.4(3) . . ?
N22 C9 C8 108.6(3) . . ?
C10 C9 C8 126.0(3) . . ?
C19 C20 C1 125.4(3) . . ?
C19 C20 C200 117.3(3) . . ?
C1 C20 C200 117.3(3) . . ?
C8 C7 C6 107.2(3) . . ?
C9 C10 C11 124.6(3) . . ?
C9 C10 C100 118.8(3) . . ?
C11 C10 C100 116.6(3) . . ?
C204 C205 C200 120.9(3) . . ?
C202 C201 C200 121.0(3) . . ?
C18 C17 C16 107.4(3) . . ?
C105 C100 C101 117.2(3) . . ?
C105 C100 C10 122.6(3) . . ?
C101 C100 C10 120.2(3) . . ?
C155 C150 C151 118.6(3) . . ?
C155 C150 C15 120.3(3) . . ?
C151 C150 C15 121.1(3) . . ?
C203 C204 C205 121.6(3) . . ?
C54 C55 C50 118.0(3) . . ?
C54 O1 C56 117.8(3) . . ?
C52 C50 N5 120.7(3) . . ?
C52 C50 C55 120.7(3) . . ?
N5 C50 C55 118.6(3) . . ?
O1 C54 C55 123.9(4) . . ?
O1 C54 C53 114.0(3) . . ?
C55 C54 C53 122.1(3) . . ?
N24 C19 C20 125.5(3) . . ?
N24 C19 C18 108.6(3) . . ?
C20 C19 C18 125.8(3) . . ?
O2 C51 C53 123.8(3) . . ?
O2 C51 C52 114.8(3) . . ?
C53 C51 C52 121.4(4) . . ?
C17 C18 C19 107.5(3) . . ?
N23 C14 C15 125.3(3) . . ?
N23 C14 C13 109.6(3) . . ?
C15 C14 C13 125.1(3) . . ?
C154 C155 C150 120.4(4) . . ?
N21 C1 C20 125.2(3) . . ?
N21 C1 C2 109.2(2) . . ?
C20 C1 C2 125.6(3) . . ?
C13 C12 C11 107.3(3) . . ?
C50 C52 C51 119.3(3) . . ?
C204 C203 C202 117.4(3) . . ?
C204 C203 C206 121.0(3) . . ?
C202 C203 C206 121.5(3) . . ?
C102 C101 C100 121.6(3) . . ?
C201 C202 C203 121.9(3) . . ?
C6 C5 C4 126.5(3) . . ?
C6 C5 N5 117.3(3) . . ?
C4 C5 N5 116.1(3) . . ?
C16 C15 C14 125.4(3) . . ?
C16 C15 C150 117.9(3) . . ?
C14 C15 C150 116.6(3) . . ?
C105 C104 C103 121.4(3) . . ?
O3 C300 C301 106.3(4) . . ?
C152 C151 C150 119.5(4) . . ?
C51 C53 C54 118.4(3) . . ?
C101 C102 C103 121.4(3) . . ?
C301 C303 C304 105.4(4) . . ?
C153 C152 C151 121.4(4) . . ?
C153 C154 C155 120.6(4) . . ?
O3 C304 C303 105.6(4) . . ?
C154 C153 C152 119.4(4) . . ?
C303 C301 C300 109.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.102
