# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_ss03

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17.85 H111 Br N O41.69'
_chemical_formula_weight         1087.28

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Imma

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

_cell_length_a                   21.0197(7)
_cell_length_b                   25.2728(8)
_cell_length_c                   12.0096(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6379.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2375
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87521
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         36.38
_reflns_number_total             8002
_reflns_number_gt                6444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ATOMS V.5.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0287P)²+1.2601P] 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         8002
_refine_ls_number_parameters     453
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003

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
Br1 Br 0.5000 0.2500 0.219961(2) 0.02751(0) Uani 1 4 d S . .
O1 O 0.352926(4) 0.2500 0.124160(8) 0.02614(2) Uani 1 2 d SD . .
H11 H 0.38855(7) 0.2500 0.13010(13) 0.021 Uiso 1 2 d S . .
H12 H 0.33968(12) 0.27793(10) 0.1471(2) 0.0379(7) Uiso 0.50 1 d P . .
H13 H 0.353(4) 0.2500 0.0422(2) 1.14(5) Uiso 0.50 2 d SPD . .
O2 O 0.327704(5) 0.7500 0.105017(8) 0.02969(2) Uani 1 2 d S . .
H21 H 0.33283(15) 0.7500 0.0404(3) 0.021 Uiso 0.50 2 d SP . .
H22 H 0.31986(11) 0.72484(8) 0.12510(18) 0.0218(5) Uiso 0.50 1 d P . .
O3 O 0.0000 0.611014(4) 0.083189(8) 0.02728(2) Uani 1 2 d S . .
H31 H 0.0000 0.62240(10) 0.0224(2) 0.0007(5) Uiso 0.50 2 d SP . .
H32 H 0.02793(9) 0.60803(9) 0.10628(18) 0.0191(5) Uiso 0.50 1 d P . .
O4 O 0.306689(3) 0.348039(3) 0.190537(5) 0.02503(1) Uani 1 1 d . . .
H41 H 0.27312(11) 0.34687(10) 0.22458(18) 0.0249(6) Uiso 0.50 1 d P . .
H42 H 0.31944(11) 0.32016(10) 0.1748(2) 0.0283(6) Uiso 0.50 1 d P . .
H43 H 0.32934(12) 0.36359(11) 0.22488(19) 0.0286(6) Uiso 0.50 1 d P . .
H44 H 0.29990(12) 0.36358(11) 0.1394(2) 0.0329(6) Uiso 0.50 1 d P . .
O5 O 0.109066(3) 0.411537(3) 0.192378(5) 0.02706(2) Uani 1 1 d . . .
H51 H 0.40093(13) 0.43561(11) 0.2767(2) 0.0346(7) Uiso 0.50 1 d P . .
H52 H 0.12627(11) 0.57965(10) -0.1375(2) 0.0264(6) Uiso 0.50 1 d P . .
H53 H 0.07656(12) 0.39634(11) 0.1762(2) 0.0342(6) Uiso 0.50 1 d P . .
H54 H 0.13482(13) 0.39372(11) 0.2265(2) 0.0363(7) Uiso 0.50 1 d P . .
O6 O 0.0000 0.358641(4) 0.135053(8) 0.02926(2) Uani 1 2 d S . .
H61 H 0.02998(12) 0.36996(12) 0.1517(2) 0.0453(8) Uiso 0.50 1 d P . .
H62 H 0.0000 0.32837(10) 0.1661(2) 0.0012(5) Uiso 0.50 2 d SP . .
H63 H 0.0000 0.3703 0.0846 0.558(17) Uiso 0.50 2 d SP . .
O7 O 0.293444(3) 0.408961(3) 0.001173(5) 0.02688(2) Uani 1 1 d . . .
H71 H 0.29710(13) 0.39325(12) -0.0554(2) 0.0424(7) Uiso 0.50 1 d P . .
H72 H 0.31416(12) 0.43113(12) 0.0021(2) 0.0351(7) Uiso 0.50 1 d P . .
H73 H 0.29766(11) 0.39220(10) 0.0553(2) 0.0303(6) Uiso 0.50 1 d P . .
H74 H 0.25734(12) 0.42067(11) 0.00280(18) 0.0300(6) Uiso 0.50 1 d P . .
O8 O 0.367394(5) 0.5000 0.0000 0.02735(2) Uani 1 2 d S . .
H81 H 0.34543(12) 0.52520(11) -0.0018(2) 0.0373(7) Uiso 0.50 1 d P . .
H82 H 0.38995(12) 0.50033(10) 0.0535(2) 0.0314(6) Uiso 0.50 1 d P . .
O9 O 0.433460(3) 0.501804(3) 0.196567(6) 0.02590(1) Uani 1 1 d . . .
H91 H 0.42136(11) 0.47607(10) 0.22794(18) 0.0230(5) Uiso 0.50 1 d P . .
H92 H 0.42092(12) 0.52558(11) 0.2269(2) 0.0317(6) Uiso 0.50 1 d P . .
H93 H 0.41515(13) 0.50169(11) 0.1340(2) 0.0377(7) Uiso 0.50 1 d P . .
H94 H 0.46885(12) 0.50238(11) 0.1972(2) 0.0319(7) Uiso 0.50 1 d P . .
O10 O 0.111415(3) 0.588230(3) 0.186697(5) 0.02659(1) Uani 1 1 d . . .
H101 H 0.10003(12) 0.56503(11) 0.2217(2) 0.0325(7) Uiso 0.50 1 d P . .
H102 H 0.13192(11) 0.57785(10) 0.1335(2) 0.0268(6) Uiso 0.50 1 d P . .
H103 H 0.13544(12) 0.60497(11) 0.21953(19) 0.0289(6) Uiso 0.50 1 d P . .
H104 H 0.07641(13) 0.59621(12) 0.1580(2) 0.0434(7) Uiso 0.50 1 d P . .
O11 O 0.171389(3) 0.554310(3) -0.003104(5) 0.02733(2) Uani 1 1 d . . .
H111 H 0.15340(11) 0.56318(10) -0.0520(2) 0.0290(6) Uiso 0.50 1 d P . .
H112 H 0.15378(12) 0.56257(11) 0.0504(2) 0.0344(6) Uiso 0.50 1 d P . .
H113 H 0.20779(12) 0.43446(11) 0.00334(19) 0.0277(6) Uiso 0.50 1 d P . .
H114 H 0.16937(12) 0.52236(10) -0.0020(2) 0.0334(7) Uiso 0.50 1 d P . .
O12 O 0.306216(3) 0.650257(3) 0.190530(5) 0.02539(1) Uani 1 1 d . . .
H121 H 0.16811(12) 0.63595(11) 0.27648(19) 0.0287(6) Uiso 0.50 1 d P . .
H122 H 0.27498(11) 0.65104(10) 0.22456(19) 0.0270(6) Uiso 0.50 1 d P . .
H123 H 0.31188(13) 0.67833(11) 0.1691(2) 0.0362(7) Uiso 0.50 1 d P . .
H124 H 0.30105(11) 0.63395(10) 0.1359(2) 0.0283(6) Uiso 0.50 1 d P . .
N1 N 0.49795(2) 0.75089(3) 0.256439(10) 0.01513(3) Uani 1 4 d SD A -1
C1A C 0.472919(16) 0.706630(12) 0.18127(3) 0.02116(6) Uani 0.25 1 d PD A -1
H1A2 H 0.4568 0.6782 0.2305 0.025 Uiso 0.25 1 calc PR A -1
H1A1 H 0.4357 0.7209 0.1406 0.025 Uiso 0.25 1 calc PR A -1
C2A C 0.514474(13) 0.681711(15) 0.09899(3) 0.02864(8) Uani 0.25 1 d PD A -1
H2A2 H 0.5527 0.6679 0.1374 0.034 Uiso 0.25 1 calc PR A -1
H2A1 H 0.5287 0.7089 0.0452 0.034 Uiso 0.25 1 calc PR A -1
C3A C 0.48385(2) 0.637675(19) 0.03669(4) 0.04825(16) Uani 0.25 1 d PD A -1
H3A2 H 0.4705 0.6104 0.0911 0.058 Uiso 0.25 1 calc PR A -1
H3A1 H 0.4448 0.6516 0.0009 0.058 Uiso 0.25 1 calc PR A -1
C4A C 0.52242(2) 0.611832(18) -0.04906(4) 0.04014(11) Uani 0.25 1 d PD A -1
H4A1 H 0.5421 0.6388 -0.0966 0.060 Uiso 0.25 1 calc PR A -1
H4A2 H 0.4953 0.5889 -0.0945 0.060 Uiso 0.25 1 calc PR A -1
H4A3 H 0.5557 0.5906 -0.0135 0.060 Uiso 0.25 1 calc PR A -1
C1B C 0.445419(12) 0.774334(10) 0.32583(2) 0.01368(5) Uani 0.25 1 d PD A -1
H1B2 H 0.4109 0.7860 0.2753 0.016 Uiso 0.25 1 calc PR A -1
H1B1 H 0.4621 0.8062 0.3639 0.016 Uiso 0.25 1 calc PR A -1
C2B C 0.417024(18) 0.737938(13) 0.41278(3) 0.03303(10) Uani 0.25 1 d PD A -1
H2B2 H 0.4004 0.7056 0.3763 0.040 Uiso 0.25 1 calc PR A -1
H2B1 H 0.4504 0.7272 0.4663 0.040 Uiso 0.25 1 calc PR A -1
C3B C 0.364112(14) 0.765358(14) 0.47389(2) 0.02704(7) Uani 0.25 1 d PD A -1
H3B2 H 0.3319 0.7781 0.4200 0.032 Uiso 0.25 1 calc PR A -1
H3B1 H 0.3812 0.7964 0.5144 0.032 Uiso 0.25 1 calc PR A -1
C4B C 0.332333(18) 0.726274(19) 0.55834(3) 0.04058(10) Uani 0.25 1 d PD A -1
H4B1 H 0.3136 0.6965 0.5177 0.061 Uiso 0.25 1 calc PR A -1
H4B2 H 0.2990 0.7448 0.5999 0.061 Uiso 0.25 1 calc PR A -1
H4B3 H 0.3646 0.7130 0.6103 0.061 Uiso 0.25 1 calc PR A -1
C1C C 0.526961(11) 0.795057(11) 0.18919(2) 0.01412(5) Uani 0.25 1 d PD A -1
H1C2 H 0.5661 0.7819 0.1526 0.017 Uiso 0.25 1 calc PR A -1
H1C1 H 0.5394 0.8241 0.2401 0.017 Uiso 0.25 1 calc PR A -1
C2C C 0.481043(12) 0.817478(10) 0.09837(2) 0.01410(5) Uani 0.25 1 d PD A -1
H2C2 H 0.4666 0.7889 0.0481 0.017 Uiso 0.25 1 calc PR A -1
H2C1 H 0.4433 0.8339 0.1335 0.017 Uiso 0.25 1 calc PR A -1
C3C C 0.519717(13) 0.859323(12) 0.03296(2) 0.01854(6) Uani 0.25 1 d PD A -1
H3C2 H 0.5373 0.8859 0.0852 0.022 Uiso 0.25 1 calc PR A -1
H3C1 H 0.5557 0.8420 -0.0058 0.022 Uiso 0.25 1 calc PR A -1
C4C C 0.476401(19) 0.886811(15) -0.05266(3) 0.03224(8) Uani 0.25 1 d PD A -1
H4C1 H 0.4654 0.8618 -0.1120 0.048 Uiso 0.25 1 calc PR A -1
H4C2 H 0.4987 0.9172 -0.0847 0.048 Uiso 0.50 2 calc SPR A -1
H4C3 H 0.4374 0.8989 -0.0158 0.048 Uiso 0.25 1 calc PR A -1
C1D C 0.552363(14) 0.730080(12) 0.32930(3) 0.02141(6) Uani 0.25 1 d PD A -1
H1D2 H 0.5364 0.6987 0.3698 0.026 Uiso 0.25 1 calc PR A -1
H1D1 H 0.5866 0.7177 0.2790 0.026 Uiso 0.25 1 calc PR A -1
C2D C 0.581936(12) 0.766397(11) 0.41321(2) 0.01553(5) Uani 0.25 1 d PD A -1
H2D2 H 0.5493 0.7777 0.4678 0.019 Uiso 0.25 1 calc PR A -1
H2D1 H 0.5983 0.7984 0.3752 0.019 Uiso 0.25 1 calc PR A -1
C3D C 0.63615(2) 0.738765(14) 0.47367(4) 0.03905(12) Uani 0.25 1 d PD A -1
H3D2 H 0.6195 0.7055 0.5060 0.047 Uiso 0.25 1 calc PR A -1
H3D1 H 0.6688 0.7290 0.4180 0.047 Uiso 0.25 1 calc PR A -1
C4D C 0.66753(2) 0.76922(2) 0.56354(4) 0.04692(13) Uani 0.25 1 d PD A -1
H4D1 H 0.6865 0.8014 0.5323 0.070 Uiso 0.25 1 calc PR A -1
H4D2 H 0.7009 0.7475 0.5978 0.070 Uiso 0.25 1 calc PR A -1
H4D3 H 0.6360 0.7789 0.6200 0.070 Uiso 0.25 1 calc PR A -1
C1N C 0.2500 0.49816(3) 0.2500 0.03064(6) Uani 0.1398(2) 2 d SPD B 2
O1N O 0.2500 0.45256(3) 0.2500 0.0617(2) Uani 0.1398(2) 2 d SPD B 2
O2N O 0.2500 0.54387(3) 0.2500 0.0616(2) Uani 0.1398(2) 2 d SPD B 2
C1O C 0.2500 0.49948(3) 0.2500 0.03064(6) Uani 0.1387(3) 2 d SPGD . 3
O1O O 0.28778(5) 0.47982(6) 0.19448(10) 0.0617(2) Uani 0.0694(2) 1 d PGD . 3
O2O O 0.21237(5) 0.51921(6) 0.30790(10) 0.0616(2) Uani 0.0694(2) 1 d PGD . 3
C1P C 0.2500 0.49811(2) 0.2500 0.03064(6) Uani 0.2117(3) 2 d SPG . 4
O1P O 0.22731(4) 0.45915(3) 0.28060(9) 0.0617(2) Uani 0.1058(2) 1 d PG . 4
O2P O 0.27177(4) 0.53698(3) 0.21530(8) 0.0616(2) Uani 0.1058(2) 1 d PG . 4
C1K C 0.0000 0.5000 0.0000 0.02607(5) Uani 0.1060(3) 4 d SPD . 5
O1K O 0.05490(4) 0.5000 0.0000 0.03212(14) Uani 0.0530(1) 2 d SPD . 5
O2K O -0.05464(4) 0.5000 0.0000 0.02758(13) Uani 0.0530(1) 2 d SPD . 5
C1L C 0.0000 0.5000 0.0000 0.02607(5) Uani 0.3564(3) 4 d SPG . 6
O1L O 0.047449(12) 0.49097(2) 0.04899(3) 0.03212(14) Uani 0.0891(1) 1 d PG . 6
O2L O -0.039746(15) 0.51129(2) -0.06071(3) 0.02758(13) Uani 0.0891(1) 1 d PG .
6
C1M C 0.0000 0.5000 0.0000 0.02607(5) Uani 0.4056(3) 4 d SPGD . 7
O1M O 0.014850(18) 0.484425(14) 0.086814(12) 0.03212(14) Uani 0.1014(1) 1 d PGD
. 7
O2M O -0.014851(18) 0.515596(14) -0.086815(12) 0.02758(13) Uani 0.1014(1) 1 d
PGD . 7


_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
N1 C1B 1.5050(5) . ?
N1 C1C 1.5066(6) . ?
N1 C1A 1.5308(6) . ?
N1 C1D 1.5331(5) . ?
C1A C2A 1.4615(5) . ?
C2A C3A 1.4876(6) . ?
C3A C4A 1.4645(7) . ?
C1B C2B 1.5142(4) . ?
C2B C3B 1.5019(5) . ?
C3B C4B 1.5654(5) . ?
C1C C2C 1.5628(4) . ?
C2C C3C 1.5480(4) . ?
C3C C4C 1.5392(5) . ?
C1D C2D 1.4981(4) . ?
C2D C3D 1.5210(5) . ?
C3D C4D 1.4806(7) . ?
C1N O1N 1.1525(10) . ?
C1N O2N 1.1553(10) . ?
C1O O1O 1.1497 . ?
C1O O1O 1.1498(11) 7_545 ?
C1O O2O 1.1652 . ?
C1O O2O 1.1653(11) 7_545 ?
O1O O2O 0.9959 7_545 ?
O2O O1O 0.9959 7_545 ?
C1P O1P 1.1543 7_545 ?
C1P O1P 1.1543 . ?
C1P O2P 1.1611 . ?
C1P O2P 1.1612 7_545 ?
O1P O1P 1.2041(14) 7_545 ?
O2P O2P 1.2379(14) 7_545 ?
C1K O2K 1.1484(9) 9_565 ?
C1K O2K 1.1484(9) . ?
C1K O1K 1.1540(9) 9_565 ?
C1K O1K 1.1540(9) . ?
O1K O2K 0.0056(13) 9_565 ?
O2K O1K 0.0056(13) 9_565 ?
C1L O2L 1.1450 . ?
C1L O2L 1.1450 12 ?
C1L O2L 1.1450 9_565 ?
C1L O2L 1.1450 4_565 ?
C1L O1L 1.1802 9_565 ?
C1L O1L 1.1802 4_565 ?
C1L O1L 1.1802 12 ?
C1L O1L 1.1802 . ?
O1L O2L 0.2220 9_565 ?
O1L O1L 1.2621 4_565 ?
O1L O2L 1.4232 12 ?
O2L O1L 0.2220 9_565 ?
O2L O1L 1.4232 12 ?
O2L O2L 1.5659 4_565 ?
O2L O2L 1.6710 12 ?
C1M O1M 1.1573 . ?
C1M O1M 1.1573 9_565 ?
C1M O1M 1.1573 4_565 ?
C1M O1M 1.1574 12 ?
C1M O2M 1.1575 12 ?
C1M O2M 1.1575 . ?
C1M O2M 1.1575 9_565 ?
C1M O2M 1.1575 4_565 ?
O1M O2M 0.0005 9_565 ?
O1M O1M 0.6242 12 ?
O1M O2M 0.6244 4_565 ?
O2M O1M 0.0005 9_565 ?
O2M O1M 0.6242 4_565 ?
O2M O2M 0.6244 12 ?

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
C1B N1 C1C 107.59(4) . . ?
C1B N1 C1A 111.22(3) . . ?
C1C N1 C1A 111.369(17) . . ?
C1B N1 C1D 111.491(17) . . ?
C1C N1 C1D 104.97(3) . . ?
C1A N1 C1D 110.02(4) . . ?
C2A C1A N1 120.54(3) . . ?
C1A C2A C3A 113.81(3) . . ?
C4A C3A C2A 116.60(4) . . ?
N1 C1B C2B 115.59(3) . . ?
C3B C2B C1B 110.40(3) . . ?
C2B C3B C4B 109.96(3) . . ?
N1 C1C C2C 113.13(2) . . ?
C3C C2C C1C 106.11(2) . . ?
C4C C3C C2C 109.68(2) . . ?
C2D C1D N1 118.90(3) . . ?
C1D C2D C3D 110.53(3) . . ?
C4D C3D C2D 116.30(3) . . ?
O1N C1N O2N 180.0 . . ?
O1O C1O O1O 128.8 . 7_545 ?
O1O C1O O2O 178.8 . . ?
O1O C1O O2O 51.0 7_545 . ?
O1O C1O O2O 51.0 . 7_545 ?
O1O C1O O2O 178.8 7_545 7_545 ?
O2O C1O O2O 129.3 . 7_545 ?
O2O O1O C1O 65.33(7) 7_545 . ?
O1O O2O C1O 63.72(7) 7_545 . ?
O1P C1P O1P 62.88(6) 7_545 . ?
O1P C1P O2P 116.41(6) 7_545 . ?
O1P C1P O2P 177.4 . . ?
O1P C1P O2P 177.4 7_545 7_545 ?
O1P C1P O2P 116.41(6) . 7_545 ?
O2P C1P O2P 64.43(6) . 7_545 ?
C1P O1P O1P 58.6 . 7_545 ?
C1P O2P O2P 57.8 . 7_545 ?
O2K C1K O2K 180.0 9_565 . ?
O2K C1K O1K 180.0 9_565 9_565 ?
O2K C1K O1K 0.0 . 9_565 ?
O2K C1K O1K 0.0 9_565 . ?
O2K C1K O1K 180.0 . . ?
O1K C1K O1K 180.0 9_565 . ?
O2K O1K C1K 0.2(6) 9_565 . ?
O1K O2K C1K 179.8(6) 9_565 . ?
O2L C1L O2L 93.7 . 12 ?
O2L C1L O2L 180.00(7) . 9_565 ?
O2L C1L O2L 86.3 12 9_565 ?
O2L C1L O2L 86.3 . 4_565 ?
O2L C1L O2L 180.0 12 4_565 ?
O2L C1L O2L 93.7 9_565 4_565 ?
O2L C1L O1L 10.8 . 9_565 ?
O2L C1L O1L 104.5 12 9_565 ?
O2L C1L O1L 169.2 9_565 9_565 ?
O2L C1L O1L 75.5 4_565 9_565 ?
O2L C1L O1L 104.5 . 4_565 ?
O2L C1L O1L 10.8 12 4_565 ?
O2L C1L O1L 75.5 9_565 4_565 ?
O2L C1L O1L 169.2 4_565 4_565 ?
O1L C1L O1L 115.4 9_565 4_565 ?
O2L C1L O1L 75.5 . 12 ?
O2L C1L O1L 169.2 12 12 ?
O2L C1L O1L 104.5 9_565 12 ?
O2L C1L O1L 10.8 4_565 12 ?
O1L C1L O1L 64.6 9_565 12 ?
O1L C1L O1L 180.0 4_565 12 ?
O2L C1L O1L 169.2 . . ?
O2L C1L O1L 75.5 12 . ?
O2L C1L O1L 10.8 9_565 . ?
O2L C1L O1L 104.5 4_565 . ?
O1L C1L O1L 180.00(7) 9_565 . ?
O1L C1L O1L 64.6 4_565 . ?
O1L C1L O1L 115.4 12 . ?
O2L O1L C1L 75.5 9_565 . ?
O2L O1L O1L 133.2 9_565 4_565 ?
C1L O1L O1L 57.7 . 4_565 ?
O2L O1L O2L 126.7 9_565 12 ?
C1L O1L O2L 51.1 . 12 ?
O1L O1L O2L 6.5 4_565 12 ?
O1L O2L C1L 93.68(6) 9_565 . ?
O1L O2L O1L 40.3 9_565 12 ?
C1L O2L O1L 53.4 . 12 ?
O1L O2L O2L 46.83(6) 9_565 4_565 ?
C1L O2L O2L 46.9 . 4_565 ?
O1L O2L O2L 6.5 12 4_565 ?
O1L O2L O2L 136.82(6) 9_565 12 ?
C1L O2L O2L 43.1 . 12 ?
O1L O2L O2L 96.5 12 12 ?
O2L O2L O2L 90.0 4_565 12 ?
O1M C1M O1M 180.00(6) . 9_565 ?
O1M C1M O1M 148.7 . 4_565 ?
O1M C1M O1M 31.3 9_565 4_565 ?
O1M C1M O1M 31.3 . 12 ?
O1M C1M O1M 148.7 9_565 12 ?
O1M C1M O1M 180.00(6) 4_565 12 ?
O1M C1M O2M 148.7 . 12 ?
O1M C1M O2M 31.3 9_565 12 ?
O1M C1M O2M 0.02(6) 4_565 12 ?
O1M C1M O2M 180.0 12 12 ?
O1M C1M O2M 180.0 . . ?
O1M C1M O2M 0.0 9_565 . ?
O1M C1M O2M 31.3 4_565 . ?
O1M C1M O2M 148.7 12 . ?
O2M C1M O2M 31.3 12 . ?
O1M C1M O2M 0.0 . 9_565 ?
O1M C1M O2M 180.0 9_565 9_565 ?
O1M C1M O2M 148.7 4_565 9_565 ?
O1M C1M O2M 31.3 12 9_565 ?
O2M C1M O2M 148.7 12 9_565 ?
O2M C1M O2M 180.00(6) . 9_565 ?
O1M C1M O2M 31.3 . 4_565 ?
O1M C1M O2M 148.7 9_565 4_565 ?
O1M C1M O2M 180.0 4_565 4_565 ?
O1M C1M O2M 0.02(6) 12 4_565 ?
O2M C1M O2M 180.00(6) 12 4_565 ?
O2M C1M O2M 148.7 . 4_565 ?
O2M C1M O2M 31.3 9_565 4_565 ?
O2M O1M O1M 101(10) 9_565 12 ?
O2M O1M O2M 101(10) 9_565 4_565 ?
O1M O1M O2M 0.04(5) 12 4_565 ?
O2M O1M C1M 119(2) 9_565 . ?
O1M O1M C1M 74.4 12 . ?
O2M O1M C1M 74.4 4_565 . ?
O1M O2M O1M 79(10) 9_565 4_565 ?
O1M O2M O2M 79(10) 9_565 12 ?
O1M O2M O2M 0.04(5) 4_565 12 ?
O1M O2M C1M 67(2) 9_565 . ?
O1M O2M C1M 74.3 4_565 . ?
O2M O2M C1M 74.4 12 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        36.38
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 963037'
