# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_01
_database_code_depnum_ccdc_archive 'CCDC 1534775'
_audit_update_record             
;
2017-02-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H128 Br6 N64 O61'
_chemical_formula_weight         3634.08

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   25.909(5)
_cell_length_b                   26.983(5)
_cell_length_c                   13.028(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9108(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             3700
_exptl_transmission_factor_min   0.5227
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            54602
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_full        25.162
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8093
_reflns_number_gt                6445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (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 0.000 0.000 0.000 468 139 ' '
2 0.500 0.500 0.000 468 140 ' '
3 0.500 0.000 0.500 468 140 ' '
4 1.000 0.500 0.500 468 138 ' '
5 0.750 0.250 0.159 14 8 ' '
6 0.250 0.750 0.341 14 8 ' '
7 0.750 0.250 0.659 14 8 ' '
8 0.250 0.750 0.841 14 9 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+125.0000P] 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         8093
_refine_ls_number_parameters     542
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1198
_refine_ls_wR_factor_ref         0.2696
_refine_ls_wR_factor_gt          0.2610
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.007
_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
Br1 Br 0.2500 0.2500 0.1779(4) 0.130(2) Uani 1 2 d S T P . .
Br2 Br 0.77700(11) 0.20225(12) 0.4148(3) 0.0971(11) Uani 0.5 1 d . . P . .
Br1A Br 0.2500 0.2500 0.2300(2) 0.0573(6) Uani 1 2 d S T P . .
C1 C -0.2303(3) 0.4200(3) 0.5147(6) 0.0367(19) Uani 1 1 d . . . . .
H1A H -0.2321 0.4162 0.4392 0.044 Uiso 1 1 calc R U . . .
H1B H -0.2635 0.4083 0.5435 0.044 Uiso 1 1 calc R U . . .
C2 C -0.1892(3) 0.3715(3) 0.6594(6) 0.0316(17) Uani 1 1 d . . . . .
H2 H -0.2246 0.3622 0.6831 0.038 Uiso 1 1 calc R U . . .
C3 C -0.1522(3) 0.3262(3) 0.6572(6) 0.0317(17) Uani 1 1 d . . . . .
H3A H -0.1700 0.2949 0.6780 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1216(3) 0.3842(3) 0.7760(6) 0.0377(19) Uani 1 1 d . . . . .
C5 C -0.1603(3) 0.3593(3) 0.4924(6) 0.0320(17) Uani 1 1 d . . . . .
C6 C -0.1106(3) 0.2811(3) 0.5067(6) 0.0322(17) Uani 1 1 d . . . . .
H6A H -0.1263 0.2511 0.5371 0.039 Uiso 1 1 calc R U . . .
H6B H -0.1174 0.2804 0.4319 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0753(3) 0.3040(3) 0.7675(6) 0.0368(19) Uani 1 1 d . . . . .
H7A H -0.0629 0.3151 0.8356 0.044 Uiso 1 1 calc R U . . .
H7B H -0.0928 0.2717 0.7769 0.044 Uiso 1 1 calc R U . . .
C8 C -0.0323(3) 0.2620(2) 0.6176(5) 0.0241(15) Uani 1 1 d . . . . .
H8 H -0.0477 0.2297 0.6395 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0260(2) 0.2561(2) 0.5887(5) 0.0199(13) Uani 1 1 d . . . . .
H9 H 0.0382 0.2212 0.5967 0.024 Uiso 1 1 calc R U . . .
C10 C 0.0175(3) 0.3118(2) 0.7260(5) 0.0257(16) Uani 1 1 d . . . . .
C11 C -0.0214(3) 0.2831(2) 0.4448(6) 0.0286(17) Uani 1 1 d . . . . .
C12 C 0.1060(3) 0.2894(3) 0.6753(5) 0.0244(15) Uani 1 1 d . . . . .
H13' H 0.1184 0.2548 0.6734 0.029 Uiso 1 1 calc R U . . .
H12' H 0.1136 0.3029 0.7443 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0705(3) 0.2618(3) 0.4145(5) 0.0280(16) Uani 1 1 d . . . . .
H13A H 0.0839 0.2284 0.4304 0.034 Uiso 1 1 calc R U . . .
H13B H 0.0578 0.2614 0.3429 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1510(3) 0.2954(2) 0.5018(5) 0.0243(15) Uani 1 1 d . . . . .
H14 H 0.1647 0.2611 0.5120 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1927(3) 0.3312(2) 0.4626(5) 0.0216(14) Uani 1 1 d . . . . .
H15' H 0.2259 0.3136 0.4487 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1659(3) 0.3567(2) 0.6256(5) 0.0224(14) Uani 1 1 d . . . . .
C17 C 0.1251(3) 0.3281(2) 0.3435(5) 0.0224(15) Uani 1 1 d . . . . .
C18 C 0.2385(2) 0.4033(2) 0.5511(5) 0.0199(14) Uani 1 1 d . . . . .
H18A H 0.2713 0.3881 0.5278 0.024 Uiso 1 1 calc R U . . .
H18B H 0.2430 0.4132 0.6237 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2007(3) 0.3777(3) 0.2916(5) 0.0260(15) Uani 1 1 d . . . . .
H19A H 0.2358 0.3633 0.2898 0.031 Uiso 1 1 calc R U . . .
H19B H 0.1849 0.3728 0.2232 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2424(3) 0.4517(2) 0.3827(5) 0.0204(14) Uani 1 1 d . . . . .
H20 H 0.2781 0.4394 0.3690 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2375(3) 0.5078(2) 0.3616(5) 0.0251(15) Uani 1 1 d . . . . .
H21 H 0.2707 0.5219 0.3355 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2215(3) 0.4924(3) 0.5357(6) 0.0260(16) Uani 1 1 d . . . . .
C23 C 0.1811(3) 0.4655(3) 0.2517(5) 0.0291(16) Uani 1 1 d . . . . .
C24 C 0.1922(4) 0.5548(3) 0.2208(6) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.2271 0.5668 0.2020 0.048 Uiso 1 1 calc R U . . .
H24B H 0.1742 0.5454 0.1567 0.048 Uiso 1 1 calc R U . . .
N1 N -0.1890(2) 0.3888(2) 0.5539(5) 0.0285(14) Uani 1 1 d . . . . .
N2 N -0.1355(2) 0.3249(2) 0.5506(4) 0.0246(13) Uani 1 1 d . . . . .
N3 N -0.1640(3) 0.4051(2) 0.7301(5) 0.0350(16) Uani 1 1 d . . . . .
N4 N -0.1127(2) 0.3401(2) 0.7284(4) 0.0313(15) Uani 1 1 d . . . . .
N5 N -0.0551(2) 0.2797(2) 0.5235(4) 0.0250(13) Uani 1 1 d . . . . .
N6 N 0.0277(2) 0.2725(2) 0.4823(4) 0.0231(12) Uani 1 1 d . . . . .
N7 N -0.0317(2) 0.2974(2) 0.7004(4) 0.0253(13) Uani 1 1 d . . . . .
N8 N 0.0513(2) 0.2895(2) 0.6603(4) 0.0230(12) Uani 1 1 d . . . . .
N9 N 0.1120(2) 0.2972(2) 0.4227(4) 0.0258(13) Uani 1 1 d . . . . .
N10 N 0.1700(2) 0.3512(2) 0.3681(4) 0.0256(13) Uani 1 1 d . . . . .
N11 N 0.1343(2) 0.3181(2) 0.5993(4) 0.0221(12) Uani 1 1 d . . . . .
N12 N 0.1979(2) 0.3667(2) 0.5450(4) 0.0209(12) Uani 1 1 d . . . . .
N13 N 0.2048(2) 0.4304(2) 0.3114(4) 0.0243(13) Uani 1 1 d . . . . .
N14 N 0.1973(2) 0.5113(2) 0.2858(4) 0.0273(13) Uani 1 1 d . . . . .
N15 N 0.2285(2) 0.44713(19) 0.4901(4) 0.0185(11) Uani 1 1 d . . . . .
N16 N 0.2240(3) 0.5286(2) 0.4611(5) 0.0288(14) Uani 1 1 d . . . . .
O1 O -0.1571(3) 0.3630(2) 0.3983(4) 0.0437(15) Uani 1 1 d . . . . .
O2 O -0.0972(3) 0.4017(2) 0.8464(4) 0.0537(18) Uani 1 1 d . . . . .
O3 O -0.0308(2) 0.29351(19) 0.3560(4) 0.0326(12) Uani 1 1 d . . . . .
O4 O 0.0287(2) 0.33863(19) 0.7977(4) 0.0342(12) Uani 1 1 d . . . . .
O5 O 0.1009(2) 0.33305(19) 0.2634(3) 0.0293(11) Uani 1 1 d . . . . .
O6 O 0.16488(19) 0.37925(17) 0.7081(3) 0.0254(11) Uani 1 1 d . . . . .
O7 O 0.1516(2) 0.4571(2) 0.1806(4) 0.0405(14) Uani 1 1 d . . . . .
O8 O 0.2149(2) 0.50010(18) 0.6275(4) 0.0287(11) Uani 1 1 d . . . . .
O9 O 0.1732(4) 0.3314(6) 0.9053(7) 0.132(5) Uani 1 1 d D . . . .
O10 O 0.0699(9) 0.4375(6) 0.807(2) 0.270(13) Uani 1 1 d . . . . .
O11 O 0.1471(4) 0.4706(11) 0.9708(8) 0.278(15) Uani 1 1 d . . . . .
O12 O 0.0931(6) 0.3563(6) 0.0528(7) 0.168(7) Uani 1 1 d . . . . .
O13 O 0.8415(5) 0.3009(4) 0.2168(9) 0.125(4) Uani 1 1 d . . . . .
O14 O 0.8824(6) 0.3490(5) 0.0481(13) 0.146(5) Uani 1 1 d D U . . .
O15 O 0.9827(5) 0.3471(4) 0.0062(7) 0.097(3) Uani 1 1 d D . . . .
O16 O 0.9781(9) 0.5198(11) 0.861(3) 0.067(8) Uani 0.25 1 d . U P . .
H9A H 0.1412(13) 0.337(5) 0.898(7) 0.080 Uiso 1 1 d D U . . .
H9B H 0.184(3) 0.325(4) 0.965(4) 0.080 Uiso 1 1 d D U . . .
H14B H 0.853(2) 0.335(3) 0.051(11) 0.080 Uiso 1 1 d D U . . .
H15B H 0.9509(15) 0.342(4) 0.016(11) 0.080 Uiso 1 1 d D U . . .
H15A H 0.995(3) 0.3759(19) 0.014(10) 0.080 Uiso 1 1 d D U . . .
H14A H 0.885(4) 0.3798(15) 0.061(10) 0.080 Uiso 1 1 d D 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
Br1 Br1A 0.678(6) . ?
C1 N16 1.434(9) 5_566 ?
C1 N1 1.454(9) . ?
C2 N3 1.448(11) . ?
C2 N1 1.452(9) . ?
C2 C3 1.552(10) . ?
C3 N4 1.432(10) . ?
C3 N2 1.455(9) . ?
C4 O2 1.212(10) . ?
C4 N4 1.361(10) . ?
C4 N3 1.372(10) . ?
C5 O1 1.233(9) . ?
C5 N1 1.352(10) . ?
C5 N2 1.361(10) . ?
C6 N5 1.455(9) . ?
C6 N2 1.461(9) . ?
C7 N7 1.440(9) . ?
C7 N4 1.464(9) . ?
C8 N7 1.441(9) . ?
C8 N5 1.443(9) . ?
C8 C9 1.563(9) . ?
C9 N8 1.454(9) . ?
C9 N6 1.456(8) . ?
C10 O4 1.216(9) . ?
C10 N8 1.366(9) . ?
C10 N7 1.374(10) . ?
C11 O3 1.215(9) . ?
C11 N5 1.350(9) . ?
C11 N6 1.393(10) . ?
C12 N8 1.428(9) . ?
C12 N11 1.455(8) . ?
C13 N9 1.443(9) . ?
C13 N6 1.444(9) . ?
C14 N9 1.444(9) . ?
C14 N11 1.476(8) . ?
C14 C15 1.537(9) . ?
C15 N12 1.444(8) . ?
C15 N10 1.467(9) . ?
C16 O6 1.235(8) . ?
C16 N12 1.365(9) . ?
C16 N11 1.367(9) . ?
C17 O5 1.224(8) . ?
C17 N10 1.357(9) . ?
C17 N9 1.370(9) . ?
C18 N12 1.446(8) . ?
C18 N15 1.448(8) . ?
C19 N13 1.449(9) . ?
C19 N10 1.462(8) . ?
C20 N15 1.451(8) . ?
C20 N13 1.464(9) . ?
C20 C21 1.543(9) . ?
C21 N14 1.439(9) . ?
C21 N16 1.454(9) . ?
C22 O8 1.226(9) . ?
C22 N15 1.370(9) . ?
C22 N16 1.379(9) . ?
C23 O7 1.220(9) . ?
C23 N13 1.371(9) . ?
C23 N14 1.377(10) . ?
C24 N3 1.454(9) 5_566 ?
C24 N14 1.455(9) . ?
N3 C24 1.454(9) 5_566 ?
N16 C1 1.434(9) 5_566 ?
O9 H9B 0.85(2) . ?
O9 H9A 0.85(2) . ?
O15 H15B 0.84(2) . ?

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
N16 C1 N1 113.5(6) 5_566 . ?
N3 C2 N1 113.5(6) . . ?
N3 C2 C3 103.1(6) . . ?
N1 C2 C3 103.5(6) . . ?
N4 C3 N2 114.3(6) . . ?
N4 C3 C2 103.0(6) . . ?
N2 C3 C2 102.8(6) . . ?
O2 C4 N4 126.7(8) . . ?
O2 C4 N3 126.0(7) . . ?
N4 C4 N3 107.3(7) . . ?
O1 C5 N1 125.2(7) . . ?
O1 C5 N2 125.4(7) . . ?
N1 C5 N2 109.4(6) . . ?
N5 C6 N2 113.4(6) . . ?
N7 C7 N4 113.0(6) . . ?
N7 C8 N5 114.8(5) . . ?
N7 C8 C9 103.7(5) . . ?
N5 C8 C9 103.0(5) . . ?
N8 C9 N6 114.1(5) . . ?
N8 C9 C8 102.7(5) . . ?
N6 C9 C8 103.2(5) . . ?
O4 C10 N8 126.2(7) . . ?
O4 C10 N7 125.2(7) . . ?
N8 C10 N7 108.6(6) . . ?
O3 C11 N5 127.5(7) . . ?
O3 C11 N6 124.4(7) . . ?
N5 C11 N6 108.1(6) . . ?
N8 C12 N11 114.0(6) . . ?
N9 C13 N6 113.3(5) . . ?
N9 C14 N11 113.3(6) . . ?
N9 C14 C15 103.5(5) . . ?
N11 C14 C15 103.3(5) . . ?
N12 C15 N10 114.7(5) . . ?
N12 C15 C14 103.6(5) . . ?
N10 C15 C14 103.2(5) . . ?
O6 C16 N12 125.8(6) . . ?
O6 C16 N11 125.4(6) . . ?
N12 C16 N11 108.8(6) . . ?
O5 C17 N10 126.1(6) . . ?
O5 C17 N9 125.5(6) . . ?
N10 C17 N9 108.3(6) . . ?
N12 C18 N15 113.5(5) . . ?
N13 C19 N10 113.5(6) . . ?
N15 C20 N13 114.4(5) . . ?
N15 C20 C21 103.6(5) . . ?
N13 C20 C21 102.6(5) . . ?
N14 C21 N16 114.4(6) . . ?
N14 C21 C20 104.2(6) . . ?
N16 C21 C20 103.8(5) . . ?
O8 C22 N15 126.3(6) . . ?
O8 C22 N16 125.0(7) . . ?
N15 C22 N16 108.6(6) . . ?
O7 C23 N13 125.6(7) . . ?
O7 C23 N14 127.0(7) . . ?
N13 C23 N14 107.4(6) . . ?
N3 C24 N14 112.9(6) 5_566 . ?
C5 N1 C2 111.9(6) . . ?
C5 N1 C1 122.6(6) . . ?
C2 N1 C1 121.0(6) . . ?
C5 N2 C3 111.9(6) . . ?
C5 N2 C6 122.8(6) . . ?
C3 N2 C6 121.7(6) . . ?
C4 N3 C2 112.3(6) . . ?
C4 N3 C24 121.1(7) . 5_566 ?
C2 N3 C24 121.3(7) . 5_566 ?
C4 N4 C3 113.6(6) . . ?
C4 N4 C7 122.4(7) . . ?
C3 N4 C7 121.7(6) . . ?
C11 N5 C8 113.7(6) . . ?
C11 N5 C6 121.5(6) . . ?
C8 N5 C6 122.8(6) . . ?
C11 N6 C13 121.8(6) . . ?
C11 N6 C9 111.6(6) . . ?
C13 N6 C9 123.1(6) . . ?
C10 N7 C7 123.0(6) . . ?
C10 N7 C8 112.3(5) . . ?
C7 N7 C8 122.0(6) . . ?
C10 N8 C12 123.5(6) . . ?
C10 N8 C9 112.6(6) . . ?
C12 N8 C9 122.3(6) . . ?
C17 N9 C13 122.2(6) . . ?
C17 N9 C14 112.6(5) . . ?
C13 N9 C14 123.5(6) . . ?
C17 N10 C19 122.0(6) . . ?
C17 N10 C15 111.9(5) . . ?
C19 N10 C15 122.3(6) . . ?
C16 N11 C12 122.5(5) . . ?
C16 N11 C14 110.8(5) . . ?
C12 N11 C14 120.8(5) . . ?
C16 N12 C15 112.5(5) . . ?
C16 N12 C18 122.3(5) . . ?
C15 N12 C18 124.2(5) . . ?
C23 N13 C19 122.9(6) . . ?
C23 N13 C20 112.8(6) . . ?
C19 N13 C20 123.2(6) . . ?
C23 N14 C21 112.6(6) . . ?
C23 N14 C24 120.6(6) . . ?
C21 N14 C24 121.1(7) . . ?
C22 N15 C18 121.0(5) . . ?
C22 N15 C20 112.0(5) . . ?
C18 N15 C20 123.7(5) . . ?
C22 N16 C1 122.4(6) . 5_566 ?
C22 N16 C21 111.5(6) . . ?
C1 N16 C21 122.8(6) 5_566 . ?
H9B O9 H9A 118(4) . . ?

_refine_diff_density_max         2.432
_refine_diff_density_min         -2.450
_refine_diff_density_rms         0.177



