# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_201222fs_0m
_database_code_depnum_ccdc_archive 'CCDC 2076465'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I2, 6(Br), C90 H54 N12 O12'
_chemical_formula_sum            'C90 H54 Br6 I2 N12 O12'
_chemical_formula_weight         2228.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.102(2)
_cell_length_b                   23.347(6)
_cell_length_c                   31.702(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.798(16)
_cell_angle_gamma                90
_cell_volume                     8827(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      48.60
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    6.225
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1394 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.6043. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46285
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.575
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7782
_reflns_number_total             16794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.209
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         16794
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1368
_refine_ls_restrained_S_all      1.366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3099
_refine_ls_wR_factor_ref         0.3416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C6, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C60 \\sim C61: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: I1(0.5) I3(0.5) Br7(0.5) Br0A(0.25) Br2(0.5) Br1(0.5) Br4(0.5)
 Br2A(0.5) Br3A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C34(H34A,H34B), C41(H41A,H41B),
 C42(H42A,H42B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14), C17(H17),
 C18(H18), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C38(H38), C40(H40), C43(H43), C44(H44), C45(H45), C47(H47), C56(H56),
 C57(H57), C50(H50), C51(H51), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C71(H71), C74(H74), C75(H75), C80(H80), C81(H81),
 C87(H87), C88(H88), C89(H89), C90(H90)
5.c Fitted hexagon refined as free rotating group:
 C60(C49,C50,C51,C52,C61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.14763(14) 0.70342(8) 0.16523(5) 0.0545(5) Uani 0.5 1 d . . P A 2
I0AA I 0.06717(9) 0.69903(5) 0.24081(3) 0.0742(4) Uani 1 1 d . . . . .
I3 I -0.01394(14) 0.69497(8) 0.31662(5) 0.0511(4) Uani 0.5 1 d . . P A 1
Br1A Br -0.08141(18) 0.40040(10) 0.26321(6) 0.0908(7) Uani 1 1 d . . . . .
Br5 Br 0.51783(14) 0.79840(9) 0.40528(5) 0.0784(6) Uani 1 1 d . . . . .
Br6 Br -0.38010(15) 0.79891(9) 0.07027(5) 0.0773(6) Uani 1 1 d . . . . .
Br7 Br -0.1770(6) 0.51863(19) 0.04015(13) 0.130(2) Uani 0.5 1 d . . P . .
Br0A Br 0.4648(12) 0.8972(6) 0.3300(5) 0.160(5) Uani 0.25 1 d . . P . .
Br2 Br 0.5723(5) 0.5675(3) 0.47688(16) 0.1268(19) Uani 0.5 1 d . . P . .
Br1 Br 0.3006(8) 0.5264(4) 0.4338(3) 0.213(4) Uani 0.5 1 d . . P . .
Br4 Br -0.4657(8) 0.5673(4) -0.0064(2) 0.186(3) Uani 0.5 1 d . . P . .
O1 O -0.2815(9) 0.5501(5) 0.2269(3) 0.079(3) Uani 1 1 d . . . . .
O2 O -0.0423(9) 0.5422(6) 0.3539(3) 0.082(4) Uani 1 1 d . . . . .
O3 O 0.1745(9) 0.5686(6) 0.1188(3) 0.087(4) Uani 1 1 d . . . . .
O4 O 0.4165(9) 0.5496(6) 0.2453(3) 0.087(4) Uani 1 1 d . . . . .
O5 O 0.4336(9) 0.7613(5) 0.1668(3) 0.075(3) Uani 1 1 d . . . . .
O6 O 0.2199(10) 0.9108(5) 0.1968(3) 0.074(3) Uani 1 1 d . . . . .
O7 O 0.3918(10) 0.6393(5) 0.3662(3) 0.075(3) Uani 1 1 d . . . . .
O8 O 0.1725(9) 0.7843(5) 0.3944(3) 0.074(3) Uani 1 1 d . . . . .
O9 O -0.0321(9) 0.7844(5) 0.0833(3) 0.069(3) Uani 1 1 d . . . . .
O10 O -0.2611(9) 0.6419(5) 0.1100(3) 0.070(3) Uani 1 1 d . U . . .
O11 O -0.0783(9) 0.9090(5) 0.2826(3) 0.070(3) Uani 1 1 d . . . . .
O12 O -0.2971(9) 0.7606(5) 0.3102(3) 0.071(3) Uani 1 1 d . . . . .
N1 N -0.3400(10) 0.5986(6) 0.3636(4) 0.062(3) Uani 1 1 d . . . . .
N2 N -0.1505(11) 0.8436(6) 0.4117(4) 0.065(3) Uani 1 1 d . . . . .
N3 N 0.1617(11) 0.6385(7) 0.4615(4) 0.075(4) Uani 1 1 d . . . . .
N4 N 0.4763(10) 0.6086(6) 0.1095(4) 0.069(4) Uani 1 1 d . . . . .
N5 N 0.2837(12) 0.8489(6) 0.0670(4) 0.068(4) Uani 1 1 d . . . . .
N6 N -0.0251(10) 0.6379(6) 0.0145(3) 0.067(4) Uani 1 1 d . . . . .
N7 N 0.2968(11) 0.5577(6) 0.1824(4) 0.072(4) Uani 1 1 d . . . . .
N8 N 0.3254(10) 0.8363(5) 0.1828(3) 0.054(3) Uani 1 1 d . . . . .
N9 N -0.1417(11) 0.7121(6) 0.0977(3) 0.062(3) Uani 1 1 d . . . . .
N10 N -0.1610(10) 0.5497(6) 0.2903(4) 0.066(3) Uani 1 1 d . . . . .
N11 N 0.2806(10) 0.7122(6) 0.3787(3) 0.059(3) Uani 1 1 d . . . . .
N12 N -0.1826(10) 0.8334(6) 0.2964(3) 0.059(3) Uani 1 1 d . . . . .
C1 C -0.3452(13) 0.6493(8) 0.3917(6) 0.081(5) Uani 1 1 d . . . . .
H1A H -0.393549 0.640023 0.412983 0.097 Uiso 1 1 calc R . . . .
H1B H -0.380471 0.681568 0.374027 0.097 Uiso 1 1 calc R . . . .
C2 C -0.2321(14) 0.6680(8) 0.4149(5) 0.068(4) Uani 1 1 d . . . . .
C3 C -0.1440(12) 0.6321(8) 0.4295(4) 0.061(4) Uani 1 1 d . . . . .
H3 H -0.153067 0.592061 0.424684 0.073 Uiso 1 1 calc R . . . .
C4 C -0.0442(14) 0.6520(8) 0.4509(5) 0.063(4) Uani 1 1 d . . . . .
C5 C -0.0307(14) 0.7101(8) 0.4573(5) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.038684 0.724159 0.472240 0.079 Uiso 1 1 calc R . . . .
C6 C -0.1170(16) 0.7492(8) 0.4422(5) 0.072(4) Uani 1 1 d . U . . .
C7 C -0.2204(14) 0.7267(8) 0.4208(5) 0.069(4) Uani 1 1 d . . . . .
H7 H -0.281104 0.751693 0.410684 0.083 Uiso 1 1 calc R . . . .
C8 C -0.0983(17) 0.8095(8) 0.4483(4) 0.080(5) Uani 1 1 d . U . . .
H8A H -0.016579 0.816911 0.453734 0.096 Uiso 1 1 calc R . . . .
H8B H -0.128574 0.821797 0.473996 0.096 Uiso 1 1 calc R . . . .
C9 C 0.0483(15) 0.6125(8) 0.4652(5) 0.081(5) Uani 1 1 d . U . . .
H9A H 0.037127 0.577157 0.447762 0.097 Uiso 1 1 calc R . . . .
H9B H 0.047724 0.601886 0.495373 0.097 Uiso 1 1 calc R . . . .
C10 C -0.4166(13) 0.5587(8) 0.3604(5) 0.064(4) Uani 1 1 d . . . . .
H10 H -0.475003 0.562166 0.376852 0.077 Uiso 1 1 calc R . . . .
C11 C -0.4156(15) 0.5130(8) 0.3349(6) 0.075(5) Uani 1 1 d . . . . .
H11 H -0.470743 0.483935 0.334145 0.090 Uiso 1 1 calc R . . . .
C12 C -0.3316(15) 0.5088(7) 0.3093(5) 0.070(4) Uani 1 1 d . . . . .
H12 H -0.328706 0.477474 0.290419 0.084 Uiso 1 1 calc R . . . .
C13 C -0.2547(13) 0.5518(7) 0.3130(5) 0.061(4) Uani 1 1 d . . . . .
C14 C -0.2606(14) 0.5981(8) 0.3380(5) 0.070(4) Uani 1 1 d . . . . .
H14 H -0.210609 0.629406 0.337733 0.083 Uiso 1 1 calc R . . . .
C15 C -0.1870(14) 0.5497(7) 0.2451(5) 0.061(4) Uani 1 1 d . U . . .
C16 C -0.0877(12) 0.5487(7) 0.2224(5) 0.061(4) Uani 1 1 d . . . . .
C17 C -0.1059(13) 0.5510(7) 0.1794(4) 0.063(4) Uani 1 1 d . . . . .
H17 H -0.180164 0.550151 0.163759 0.075 Uiso 1 1 calc R . . . .
C18 C -0.0160(14) 0.5545(8) 0.1583(5) 0.074(5) Uani 1 1 d . . . . .
H18 H -0.029986 0.557821 0.127945 0.089 Uiso 1 1 calc R . . . .
C19 C 0.0947(14) 0.5533(8) 0.1793(4) 0.068(4) Uani 1 1 d . . . . .
C20 C 0.1874(13) 0.5611(8) 0.1571(5) 0.070(5) Uani 1 1 d . . . . .
C21 C 0.3223(15) 0.5519(8) 0.2271(5) 0.075(5) Uani 1 1 d . . . . .
C22 C 0.2228(13) 0.5465(7) 0.2496(4) 0.065(4) Uani 1 1 d . . . . .
C23 C 0.2390(15) 0.5453(8) 0.2933(5) 0.083(5) Uani 1 1 d . . . . .
H23 H 0.312926 0.544415 0.309233 0.099 Uiso 1 1 calc R . . . .
C24 C 0.1484(13) 0.5453(7) 0.3143(5) 0.070(5) Uani 1 1 d . . . . .
H24 H 0.159891 0.545550 0.344731 0.083 Uiso 1 1 calc R . . . .
C25 C -0.0507(14) 0.5452(8) 0.3155(5) 0.073(5) Uani 1 1 d . . . . .
C27 C 0.0207(12) 0.5458(6) 0.2471(4) 0.056(4) Uani 1 1 d . U . . .
C28 C 0.1131(13) 0.5481(6) 0.2247(4) 0.056(4) Uani 1 1 d . . . . .
C29 C 0.3880(14) 0.5589(8) 0.1604(5) 0.066(4) Uani 1 1 d . . . . .
C30 C 0.3977(13) 0.6097(9) 0.1358(4) 0.078(5) Uani 1 1 d . . . . .
H30 H 0.352072 0.642395 0.137766 0.093 Uiso 1 1 calc R . . . .
C31 C 0.5457(14) 0.5629(9) 0.1093(6) 0.076(5) Uani 1 1 d . . . . .
H31 H 0.598638 0.563091 0.090349 0.092 Uiso 1 1 calc R . . . .
C32 C 0.5419(15) 0.5174(8) 0.1351(6) 0.075(5) Uani 1 1 d . . . . .
H32 H 0.594964 0.487402 0.135259 0.089 Uiso 1 1 calc R . . . .
C33 C 0.4613(15) 0.5136(8) 0.1618(6) 0.083(5) Uani 1 1 d . . . . .
H33 H 0.457348 0.481538 0.179908 0.099 Uiso 1 1 calc R . . . .
C34 C 0.4822(13) 0.6595(8) 0.0812(5) 0.073(5) Uani 1 1 d . . . . .
H34A H 0.519081 0.691748 0.098314 0.087 Uiso 1 1 calc R . . . .
H34B H 0.527313 0.649889 0.058850 0.087 Uiso 1 1 calc R . . . .
C35 C 0.3670(14) 0.6765(9) 0.0607(5) 0.070(5) Uani 1 1 d . . . . .
C36 C 0.3487(13) 0.7381(9) 0.0563(4) 0.070(5) Uani 1 1 d . . . . .
H36 H 0.405419 0.764442 0.068121 0.084 Uiso 1 1 calc R . . . .
C37 C 0.2433(13) 0.7575(8) 0.0339(4) 0.063(4) Uani 1 1 d . . . . .
C38 C 0.1605(13) 0.7177(8) 0.0191(4) 0.067(5) Uani 1 1 d . . . . .
H38 H 0.089912 0.731231 0.004890 0.080 Uiso 1 1 calc R . . . .
C39 C 0.1765(12) 0.6572(8) 0.0244(4) 0.061(4) Uani 1 1 d . . . . .
C40 C 0.2789(15) 0.6364(8) 0.0439(5) 0.077(5) Uani 1 1 d . . . . .
H40 H 0.291756 0.596257 0.046262 0.092 Uiso 1 1 calc R . . . .
C41 C 0.0867(14) 0.6142(8) 0.0101(5) 0.075(5) Uani 1 1 d . . . . .
H41A H 0.087017 0.603986 -0.020219 0.090 Uiso 1 1 calc R . . . .
H41B H 0.101421 0.579010 0.027510 0.090 Uiso 1 1 calc R . . . .
C42 C 0.2225(15) 0.8163(7) 0.0294(4) 0.065(4) Uani 1 1 d . . . . .
H42A H 0.141017 0.823406 0.026753 0.078 Uiso 1 1 calc R . . . .
H42B H 0.246804 0.830130 0.002877 0.078 Uiso 1 1 calc R . . . .
C43 C 0.3472(14) 0.8932(8) 0.0607(5) 0.071(5) Uani 1 1 d . . . . .
H43 H 0.353553 0.904230 0.032395 0.085 Uiso 1 1 calc R . . . .
C44 C 0.4052(15) 0.9238(8) 0.0957(5) 0.077(5) Uani 1 1 d . . . . .
H44 H 0.448136 0.956656 0.091243 0.092 Uiso 1 1 calc R . . . .
C45 C 0.3988(13) 0.9058(8) 0.1359(5) 0.069(4) Uani 1 1 d . . . . .
H45 H 0.441429 0.924556 0.159851 0.082 Uiso 1 1 calc R . . . .
C46 C 0.3305(13) 0.8604(7) 0.1419(4) 0.060(4) Uani 1 1 d . . . . .
C47 C 0.2711(13) 0.8326(7) 0.1068(5) 0.066(4) Uani 1 1 d . U . . .
H47 H 0.221588 0.802151 0.110615 0.080 Uiso 1 1 calc R . . . .
C48 C 0.2669(14) 0.8652(8) 0.2090(4) 0.062(4) Uani 1 1 d . . . . .
C53 C 0.2290(13) 0.7646(8) 0.3698(5) 0.066(4) Uani 1 1 d . . . . .
C54 C 0.3472(13) 0.6846(8) 0.3543(4) 0.064(4) Uani 1 1 d . . . . .
C55 C 0.3623(12) 0.7130(7) 0.3140(4) 0.056(4) Uani 1 1 d . . . . .
C56 C 0.4214(13) 0.6858(7) 0.2863(4) 0.061(4) Uani 1 1 d . . . . .
H56 H 0.458229 0.650612 0.294708 0.073 Uiso 1 1 calc R . . . .
C57 C 0.4281(13) 0.7085(7) 0.2470(4) 0.064(4) Uani 1 1 d . . . . .
H57 H 0.467454 0.688566 0.228071 0.077 Uiso 1 1 calc R . . . .
C58 C 0.3774(12) 0.7604(7) 0.2350(4) 0.058(4) Uani 1 1 d . . . . .
C59 C 0.3826(13) 0.7844(7) 0.1929(4) 0.062(4) Uani 1 1 d . . . . .
C60 C 0.3193(8) 0.7900(4) 0.2639(2) 0.057(3) Uani 1 1 d . U . . .
C49 C 0.2639(8) 0.8410(4) 0.2517(2) 0.062(3) Uani 1 1 d G U . . .
C50 C 0.1982(8) 0.8668(4) 0.2782(3) 0.065(3) Uani 1 1 d G U . . .
H50 H 0.160373 0.901679 0.269882 0.078 Uiso 1 1 calc R . . . .
C51 C 0.1880(8) 0.8415(4) 0.3171(3) 0.064(3) Uani 1 1 d G U . . .
H51 H 0.143082 0.859088 0.335258 0.077 Uiso 1 1 calc R . . . .
C52 C 0.2434(8) 0.7904(4) 0.3293(2) 0.058(3) Uani 1 1 d G U . . .
C61 C 0.3091(8) 0.7647(3) 0.3027(3) 0.055(3) Uani 1 1 d G U . . .
C62 C 0.2707(14) 0.6865(7) 0.4195(4) 0.065(4) Uani 1 1 d . . . . .
C63 C 0.3594(13) 0.6888(8) 0.4537(4) 0.073(5) Uani 1 1 d . . . . .
H63 H 0.428405 0.706490 0.450785 0.088 Uiso 1 1 calc R . . . .
C64 C 0.3441(15) 0.6646(8) 0.4920(5) 0.076(5) Uani 1 1 d . U . . .
H64 H 0.402064 0.666400 0.516256 0.091 Uiso 1 1 calc R . . . .
C65 C 0.2471(13) 0.6385(8) 0.4947(5) 0.069(5) Uani 1 1 d . . . . .
H65 H 0.238460 0.619643 0.520492 0.083 Uiso 1 1 calc R . . . .
C66 C 0.1743(15) 0.6600(7) 0.4237(4) 0.069(5) Uani 1 1 d . . . . .
H66 H 0.115542 0.656717 0.399758 0.083 Uiso 1 1 calc R . . . .
C67 C -0.2132(15) 0.8866(9) 0.4175(5) 0.082(6) Uani 1 1 d . . . . .
H67 H -0.224362 0.896131 0.445579 0.098 Uiso 1 1 calc R . . . .
C68 C -0.2674(14) 0.9209(8) 0.3808(5) 0.072(5) Uani 1 1 d . . . . .
H68 H -0.309907 0.953999 0.384959 0.086 Uiso 1 1 calc R . . . .
C69 C -0.2558(14) 0.9046(7) 0.3417(5) 0.066(4) Uani 1 1 d . . . . .
H69 H -0.289498 0.925803 0.317328 0.079 Uiso 1 1 calc R . . . .
C70 C -0.1935(12) 0.8561(7) 0.3373(4) 0.059(4) Uani 1 1 d . U . . .
C71 C -0.1383(14) 0.8266(7) 0.3725(4) 0.068(4) Uani 1 1 d . . . . .
H71 H -0.092313 0.794578 0.368915 0.081 Uiso 1 1 calc R . . . .
C72 C -0.1232(13) 0.8642(8) 0.2698(5) 0.063(4) Uani 1 1 d . . . . .
C73 C -0.1182(12) 0.8393(6) 0.2279(4) 0.053(3) Uani 1 1 d . U . . .
C74 C -0.0545(12) 0.8644(6) 0.2011(4) 0.056(4) Uani 1 1 d . . . . .
H74 H -0.015277 0.898620 0.210416 0.067 Uiso 1 1 calc R . . . .
C75 C -0.0442(12) 0.8430(7) 0.1620(4) 0.059(4) Uani 1 1 d . . . . .
H75 H -0.000004 0.861859 0.144175 0.071 Uiso 1 1 calc R . . . .
C76 C -0.1017(13) 0.7916(7) 0.1488(4) 0.065(4) Uani 1 1 d . . . . .
C77 C -0.0888(12) 0.7654(7) 0.1071(4) 0.056(4) Uani 1 1 d . . . . .
C78 C -0.2169(14) 0.6855(7) 0.1221(5) 0.063(4) Uani 1 1 d . U . . .
C79 C -0.2261(11) 0.7127(6) 0.1635(4) 0.051(4) Uani 1 1 d . . . . .
C80 C -0.2856(12) 0.6856(8) 0.1895(4) 0.067(4) Uani 1 1 d . . . . .
H80 H -0.324651 0.651308 0.180168 0.080 Uiso 1 1 calc R . . . .
C81 C -0.2905(13) 0.7075(7) 0.2302(4) 0.060(4) Uani 1 1 d . . . . .
H81 H -0.328395 0.687187 0.249401 0.072 Uiso 1 1 calc R . . . .
C82 C -0.2398(13) 0.7588(7) 0.2417(4) 0.058(4) Uani 1 1 d . . . . .
C83 C -0.2477(13) 0.7835(7) 0.2855(5) 0.060(4) Uani 1 1 d . . . . .
C84 C -0.1783(11) 0.7882(6) 0.2149(4) 0.051(3) Uani 1 1 d . U . . .
C85 C -0.1709(12) 0.7642(6) 0.1751(4) 0.052(3) Uani 1 1 d . U . . .
C86 C -0.1325(13) 0.6863(8) 0.0577(4) 0.066(4) Uani 1 1 d . . . . .
C87 C -0.2245(14) 0.6888(8) 0.0248(4) 0.073(5) Uani 1 1 d . . . . .
H87 H -0.293367 0.705681 0.028842 0.087 Uiso 1 1 calc R . . . .
C88 C -0.2103(14) 0.6652(8) -0.0141(4) 0.074(5) Uani 1 1 d . . . . .
H88 H -0.270485 0.666291 -0.037609 0.088 Uiso 1 1 calc R . . . .
C89 C -0.1102(13) 0.6404(8) -0.0189(5) 0.069(5) Uani 1 1 d . . . . .
H89 H -0.101033 0.624979 -0.045862 0.083 Uiso 1 1 calc R . . . .
C90 C -0.0363(13) 0.6617(7) 0.0534(4) 0.058(4) Uani 1 1 d . U . . .
H90 H 0.024163 0.660465 0.076813 0.070 Uiso 1 1 calc R . . . .
C0AA C 0.0414(12) 0.5449(7) 0.2913(4) 0.061(4) Uani 1 1 d . . . . .
Br2A Br 0.1779(17) 0.4916(4) 0.5132(3) 0.354(11) Uani 0.5 1 d . . P . .
Br3A Br -0.3214(12) 0.8999(6) 0.1439(4) 0.152(4) Uani 0.25 1 d . . P . .


_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
I1 I0AA 2.737(2) . ?
I0AA I3 2.748(2) . ?
O1 C15 1.190(18) . ?
O2 C25 1.207(17) . ?
O3 C20 1.211(16) . ?
O4 C21 1.189(19) . ?
O5 C59 1.236(17) . ?
O6 C48 1.237(18) . ?
O7 C54 1.218(18) . ?
O8 C53 1.212(17) . ?
O9 C77 1.189(16) . ?
O10 C78 1.182(17) . ?
O11 C72 1.216(18) . ?
O12 C83 1.190(18) . ?
N1 C1 1.49(2) . ?
N1 C10 1.307(19) . ?
N1 C14 1.358(19) . ?
N2 C8 1.461(19) . ?
N2 C67 1.29(2) . ?
N2 C71 1.334(17) . ?
N3 C9 1.52(2) . ?
N3 C65 1.343(19) . ?
N3 C66 1.333(17) . ?
N4 C30 1.368(19) . ?
N4 C31 1.36(2) . ?
N4 C34 1.50(2) . ?
N5 C42 1.499(18) . ?
N5 C43 1.32(2) . ?
N5 C47 1.351(17) . ?
N6 C41 1.49(2) . ?
N6 C89 1.349(18) . ?
N6 C90 1.378(17) . ?
N7 C20 1.428(19) . ?
N7 C21 1.404(19) . ?
N7 C29 1.403(19) . ?
N8 C46 1.424(16) . ?
N8 C48 1.359(19) . ?
N8 C59 1.407(19) . ?
N9 C77 1.407(19) . ?
N9 C78 1.432(19) . ?
N9 C86 1.428(17) . ?
N10 C13 1.445(19) . ?
N10 C15 1.414(17) . ?
N10 C25 1.44(2) . ?
N11 C53 1.38(2) . ?
N11 C54 1.370(19) . ?
N11 C62 1.450(18) . ?
N12 C70 1.427(17) . ?
N12 C72 1.396(19) . ?
N12 C83 1.417(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.50(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.36(2) . ?
C4 C5 1.38(2) . ?
C4 C9 1.46(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.41(2) . ?
C6 C7 1.42(2) . ?
C6 C8 1.43(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(2) . ?
C13 C14 1.35(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.50(2) . ?
C16 C17 1.345(18) . ?
C16 C27 1.41(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.37(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.39(2) . ?
C19 C20 1.43(2) . ?
C19 C28 1.423(19) . ?
C21 C22 1.51(2) . ?
C22 C23 1.37(2) . ?
C22 C28 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C0AA 1.37(2) . ?
C25 C0AA 1.46(2) . ?
C27 C28 1.42(2) . ?
C27 C0AA 1.382(18) . ?
C29 C30 1.43(2) . ?
C29 C33 1.38(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.35(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.40(2) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.49(2) . ?
C35 C36 1.46(2) . ?
C35 C40 1.45(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.43(2) . ?
C37 C38 1.39(2) . ?
C37 C42 1.40(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.43(2) . ?
C39 C40 1.38(2) . ?
C39 C41 1.49(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.40(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.36(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.471(15) . ?
C53 C52 1.454(16) . ?
C54 C55 1.476(19) . ?
C55 C56 1.378(19) . ?
C55 C61 1.386(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.38(2) . ?
C58 C59 1.458(19) . ?
C58 C60 1.425(16) . ?
C60 C49 1.3900 . ?
C60 C61 1.3900 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 C61 1.3900 . ?
C62 C63 1.39(2) . ?
C62 C66 1.35(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.38(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.34(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.47(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.325(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.38(2) . ?
C70 C71 1.38(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.462(19) . ?
C73 C74 1.370(19) . ?
C73 C84 1.422(19) . ?
C74 H74 0.9500 . ?
C74 C75 1.364(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.41(2) . ?
C76 C77 1.489(19) . ?
C76 C85 1.43(2) . ?
C78 C79 1.479(19) . ?
C79 C80 1.34(2) . ?
C79 C85 1.395(19) . ?
C80 H80 0.9500 . ?
C80 C81 1.399(18) . ?
C81 H81 0.9500 . ?
C81 C82 1.37(2) . ?
C82 C83 1.521(19) . ?
C82 C84 1.401(19) . ?
C84 C85 1.397(18) . ?
C86 C87 1.39(2) . ?
C86 C90 1.33(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.39(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.38(2) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C1 120.7(13) . . ?
C10 N1 C14 120.8(15) . . ?
C14 N1 C1 118.1(14) . . ?
C67 N2 C8 119.7(14) . . ?
C67 N2 C71 121.7(14) . . ?
C71 N2 C8 118.5(14) . . ?
C65 N3 C9 121.5(13) . . ?
C66 N3 C9 117.5(13) . . ?
C66 N3 C65 121.0(14) . . ?
C30 N4 C34 117.3(15) . . ?
C31 N4 C30 120.9(16) . . ?
C31 N4 C34 121.8(13) . . ?
C43 N5 C42 119.8(12) . . ?
C43 N5 C47 121.4(14) . . ?
C47 N5 C42 118.8(14) . . ?
C89 N6 C41 121.7(12) . . ?
C89 N6 C90 120.5(14) . . ?
C90 N6 C41 117.6(12) . . ?
C21 N7 C20 126.5(13) . . ?
C29 N7 C20 116.9(12) . . ?
C29 N7 C21 116.6(14) . . ?
C48 N8 C46 118.0(13) . . ?
C48 N8 C59 125.1(12) . . ?
C59 N8 C46 116.9(12) . . ?
C77 N9 C78 125.3(12) . . ?
C77 N9 C86 117.4(12) . . ?
C86 N9 C78 116.6(13) . . ?
C15 N10 C13 116.5(12) . . ?
C15 N10 C25 126.1(13) . . ?
C25 N10 C13 117.3(12) . . ?
C53 N11 C62 116.5(12) . . ?
C54 N11 C53 126.1(13) . . ?
C54 N11 C62 117.1(13) . . ?
C72 N12 C70 119.6(13) . . ?
C72 N12 C83 126.8(12) . . ?
C83 N12 C70 113.1(12) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.3(14) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 125.3(17) . . ?
C3 C2 C7 120.1(16) . . ?
C7 C2 C1 114.6(16) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.9(15) . . ?
C3 C4 C9 120.5(17) . . ?
C5 C4 C9 120.6(16) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(16) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 117.8(17) . . ?
C5 C6 C8 119.9(18) . . ?
C7 C6 C8 122.3(17) . . ?
C2 C7 C6 119.5(16) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C6 C8 N2 112.9(14) . . ?
C6 C8 H8A 109.0 . . ?
C6 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C4 C9 N3 112.2(15) . . ?
C4 C9 H9A 109.2 . . ?
C4 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 H10 118.8 . . ?
N1 C10 C11 122.3(15) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(17) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.7(16) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 N10 121.0(15) . . ?
C14 C13 N10 116.4(15) . . ?
C14 C13 C12 122.6(15) . . ?
N1 C14 H14 120.9 . . ?
C13 C14 N1 118.1(16) . . ?
C13 C14 H14 120.9 . . ?
O1 C15 N10 121.3(14) . . ?
O1 C15 C16 123.4(14) . . ?
N10 C15 C16 115.3(13) . . ?
C17 C16 C15 118.6(13) . . ?
C17 C16 C27 122.7(14) . . ?
C27 C16 C15 118.7(13) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(14) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.9(14) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 122.2(13) . . ?
C18 C19 C28 117.4(14) . . ?
C28 C19 C20 120.3(14) . . ?
O3 C20 N7 121.3(15) . . ?
O3 C20 C19 122.2(14) . . ?
N7 C20 C19 116.5(13) . . ?
O4 C21 N7 121.5(15) . . ?
O4 C21 C22 123.0(15) . . ?
N7 C21 C22 115.5(14) . . ?
C23 C22 C21 119.6(15) . . ?
C23 C22 C28 121.5(14) . . ?
C28 C22 C21 118.7(13) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(16) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C0AA C24 C23 119.9(14) . . ?
C0AA C24 H24 120.0 . . ?
O2 C25 N10 118.4(14) . . ?
O2 C25 C0AA 126.2(15) . . ?
N10 C25 C0AA 115.4(13) . . ?
C16 C27 C28 117.2(13) . . ?
C0AA C27 C16 123.7(14) . . ?
C0AA C27 C28 118.9(13) . . ?
C19 C28 C22 122.3(14) . . ?
C19 C28 C27 120.4(14) . . ?
C22 C28 C27 117.3(13) . . ?
N7 C29 C30 115.5(15) . . ?
C33 C29 N7 121.7(16) . . ?
C33 C29 C30 122.8(15) . . ?
N4 C30 C29 116.4(16) . . ?
N4 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
N4 C31 H31 119.0 . . ?
C32 C31 N4 122.1(16) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(17) . . ?
C33 C32 H32 119.4 . . ?
C29 C33 C32 116.3(17) . . ?
C29 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
N4 C34 H34A 109.7 . . ?
N4 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 N4 109.7(14) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C36 C35 C34 114.8(15) . . ?
C40 C35 C34 124.2(18) . . ?
C40 C35 C36 120.8(15) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.0(16) . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 119.3(17) . . ?
C38 C37 C42 121.1(16) . . ?
C42 C37 C36 119.6(16) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 123.1(15) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C41 123.4(14) . . ?
C40 C39 C38 119.6(16) . . ?
C40 C39 C41 116.9(17) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 C35 119.1(17) . . ?
C39 C40 H40 120.5 . . ?
N6 C41 C39 110.3(14) . . ?
N6 C41 H41A 109.6 . . ?
N6 C41 H41B 109.6 . . ?
C39 C41 H41A 109.6 . . ?
C39 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N5 C42 H42A 109.4 . . ?
N5 C42 H42B 109.4 . . ?
C37 C42 N5 111.1(13) . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N5 C43 H43 119.8 . . ?
N5 C43 C44 120.3(14) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(17) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(15) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 N8 123.4(13) . . ?
C45 C46 C47 119.6(13) . . ?
C47 C46 N8 116.8(15) . . ?
N5 C47 C46 119.6(15) . . ?
N5 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
O6 C48 N8 119.6(13) . . ?
O6 C48 C49 122.4(13) . . ?
N8 C48 C49 118.0(14) . . ?
O8 C53 N11 119.3(14) . . ?
O8 C53 C52 125.1(16) . . ?
N11 C53 C52 115.5(12) . . ?
O7 C54 N11 120.4(14) . . ?
O7 C54 C55 123.0(14) . . ?
N11 C54 C55 116.6(15) . . ?
C56 C55 C54 119.8(15) . . ?
C56 C55 C61 120.4(12) . . ?
C61 C55 C54 119.6(12) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(15) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(14) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.2(14) . . ?
C57 C58 C60 119.4(12) . . ?
C60 C58 C59 120.4(14) . . ?
O5 C59 N8 120.4(13) . . ?
O5 C59 C58 123.3(15) . . ?
N8 C59 C58 116.3(13) . . ?
C49 C60 C58 120.2(8) . . ?
C49 C60 C61 120.0 . . ?
C61 C60 C58 119.5(8) . . ?
C60 C49 C48 119.9(9) . . ?
C50 C49 C48 119.9(9) . . ?
C50 C49 C60 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 118.5(9) . . ?
C51 C52 C61 120.0 . . ?
C61 C52 C53 121.4(9) . . ?
C55 C61 C60 119.4(8) . . ?
C55 C61 C52 120.6(8) . . ?
C52 C61 C60 120.0 . . ?
C63 C62 N11 120.6(14) . . ?
C66 C62 N11 118.8(13) . . ?
C66 C62 C63 120.6(14) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 C62 117.9(16) . . ?
C64 C63 H63 121.0 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(16) . . ?
C65 C64 H64 120.2 . . ?
N3 C65 H65 119.5 . . ?
C64 C65 N3 121.0(14) . . ?
C64 C65 H65 119.5 . . ?
N3 C66 C62 119.6(15) . . ?
N3 C66 H66 120.2 . . ?
C62 C66 H66 120.2 . . ?
N2 C67 H67 119.9 . . ?
N2 C67 C68 120.3(14) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.6(17) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 H69 120.8 . . ?
C68 C69 C70 118.5(16) . . ?
C70 C69 H69 120.8 . . ?
C69 C70 N12 122.2(13) . . ?
C69 C70 C71 121.6(14) . . ?
C71 C70 N12 116.2(14) . . ?
N2 C71 C70 119.2(15) . . ?
N2 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
O11 C72 N12 119.2(14) . . ?
O11 C72 C73 124.0(14) . . ?
N12 C72 C73 116.8(15) . . ?
C74 C73 C72 120.5(14) . . ?
C74 C73 C84 119.6(12) . . ?
C84 C73 C72 119.9(13) . . ?
C73 C74 H74 118.2 . . ?
C75 C74 C73 123.7(14) . . ?
C75 C74 H74 118.2 . . ?
C74 C75 H75 121.2 . . ?
C74 C75 C76 117.6(13) . . ?
C76 C75 H75 121.2 . . ?
C75 C76 C77 119.3(14) . . ?
C75 C76 C85 121.0(13) . . ?
C85 C76 C77 119.7(14) . . ?
O9 C77 N9 119.1(13) . . ?
O9 C77 C76 124.8(15) . . ?
N9 C77 C76 116.0(13) . . ?
O10 C78 N9 119.6(14) . . ?
O10 C78 C79 123.9(14) . . ?
N9 C78 C79 116.3(13) . . ?
C80 C79 C78 118.1(14) . . ?
C80 C79 C85 121.9(12) . . ?
C85 C79 C78 120.0(12) . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.3(15) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.7(14) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 C83 118.8(13) . . ?
C81 C82 C84 121.8(13) . . ?
C84 C82 C83 119.4(15) . . ?
O12 C83 N12 122.0(13) . . ?
O12 C83 C82 123.2(15) . . ?
N12 C83 C82 114.5(14) . . ?
C82 C84 C73 122.3(13) . . ?
C85 C84 C73 119.3(12) . . ?
C85 C84 C82 118.3(14) . . ?
C79 C85 C76 122.2(12) . . ?
C79 C85 C84 118.9(12) . . ?
C84 C85 C76 118.8(13) . . ?
C87 C86 N9 118.3(14) . . ?
C90 C86 N9 118.5(13) . . ?
C90 C86 C87 123.2(14) . . ?
C86 C87 H87 121.8 . . ?
C88 C87 C86 116.4(16) . . ?
C88 C87 H87 121.8 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.7(14) . . ?
C89 C88 H88 119.6 . . ?
N6 C89 C88 119.9(14) . . ?
N6 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
N6 C90 H90 120.4 . . ?
C86 C90 N6 119.2(13) . . ?
C86 C90 H90 120.4 . . ?
C24 C0AA C25 117.2(13) . . ?
C24 C0AA C27 122.1(13) . . ?
C27 C0AA C25 120.8(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.031 -0.072 0.082 43.9 23.3 ?
2 0.031 0.072 0.918 43.9 23.0 ?
3 -0.257 0.050 0.584 69.5 24.9 ?
4 0.243 0.450 0.084 69.5 24.9 ?
5 -0.243 0.550 0.916 69.5 24.0 ?
6 0.257 0.950 0.416 69.5 24.0 ?
7 0.469 0.572 0.582 43.9 23.3 ?
8 0.531 0.428 0.418 43.9 22.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191008fs_0m
_database_code_depnum_ccdc_archive 'CCDC 2076466'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(Br), C90 H54 N12 O12, 3(H2 O)'
_chemical_formula_sum            'C90 H60 Br6 N12 O15'
_chemical_formula_weight         2028.96
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.159(7)
_cell_length_b                   23.995(13)
_cell_length_c                   14.229(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.068(14)
_cell_angle_gamma                90
_cell_volume                     4689(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.54
_cell_measurement_theta_min      7.57
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1590 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.7238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.1488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48663
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.226
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      169.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                7951
_reflns_number_total             17334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 2523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.455(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         17334
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C40(H40A,H40B), C44(H44A,H44B), C52(H52A,
 H52B), C71(H71A,H71B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C13(H13), C14(H14), C16(H16), C19(H19), C22(H22), C29(H29),
 C30(H30), C36(H36), C37(H37), C39(H39), C42(H42), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C53(H53), C60(H60), C61(H61), C67(H67), C68(H68),
 C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.8823(2) 0.53729(9) 0.51864(16) 0.0808(7) Uani 1 1 d . . . . .
Br2 Br 0.51884(17) 0.39330(9) 0.88324(18) 0.0782(7) Uani 1 1 d . . . . .
Br3 Br 0.9678(2) 0.33222(15) 0.9585(2) 0.1095(10) Uani 1 1 d . . . . .
Br4 Br 0.1612(2) 0.67727(12) 0.3552(2) 0.1110(10) Uani 1 1 d . . . . .
Br5 Br 0.3557(3) 0.25348(11) 0.16107(19) 0.1122(11) Uani 1 1 d . . . . .
Br6 Br 0.9591(2) 0.59830(15) 0.96791(19) 0.1128(11) Uani 1 1 d . . . . .
O1 O 0.4994(9) 0.3888(6) 0.1908(9) 0.062(3) Uani 1 1 d . . . . .
O2 O 0.7188(9) 0.2704(5) 0.3727(7) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.2161(9) 0.3723(5) 0.5341(9) 0.068(4) Uani 1 1 d . . . . .
O4 O 0.4319(8) 0.2520(6) 0.7152(8) 0.058(3) Uani 1 1 d . . . . .
O5 O 0.3720(8) 0.6596(5) 0.7196(8) 0.048(3) Uani 1 1 d . . . . .
O6 O 0.1911(9) 0.5414(5) 0.4987(8) 0.056(3) Uani 1 1 d . . . . .
O7 O 0.5374(9) 0.5564(5) 0.2172(10) 0.066(4) Uani 1 1 d . U . . .
O8 O 0.7155(9) 0.6775(6) 0.4347(8) 0.060(3) Uani 1 1 d . . . . .
O9 O 0.9635(9) 0.3929(6) 0.6892(9) 0.060(3) Uani 1 1 d . . . . .
O10 O 0.7122(9) 0.4023(6) 0.4239(8) 0.064(4) Uani 1 1 d . . . . .
O11 O 0.4254(9) 0.5278(5) 0.7127(8) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.6872(9) 0.5374(6) 0.9618(9) 0.060(3) Uani 1 1 d . . . . .
N1 N 0.6027(10) 0.3241(7) 0.2758(9) 0.053(4) Uani 1 1 d . . . . .
N2 N 0.3243(10) 0.3114(6) 0.6214(9) 0.048(4) Uani 1 1 d . . . . .
N3 N 0.2097(11) 0.3120(6) 0.8284(9) 0.051(4) Uani 1 1 d . . . . .
N4 N 0.0950(10) 0.5673(6) 0.7371(10) 0.049(4) Uani 1 1 d . . . . .
N5 N 0.2757(9) 0.6070(5) 0.6021(9) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.6214(10) 0.6182(6) 0.3233(11) 0.053(4) Uani 1 1 d . . . . .
N7 N 0.8302(10) 0.6153(6) 0.2103(9) 0.047(3) Uani 1 1 d . . . . .
N8 N 0.7402(10) 0.3624(6) 0.0963(10) 0.050(4) Uani 1 1 d . . . . .
N9 N 1.0061(10) 0.3713(7) 0.4112(9) 0.053(4) Uani 1 1 d . . . . .
N10 N 0.8303(9) 0.3933(6) 0.5568(9) 0.043(3) Uani 1 1 d . . . . .
N11 N 0.5600(9) 0.5366(6) 0.8317(9) 0.047(3) Uani 1 1 d . . . . .
N12 N 0.4081(9) 0.5577(6) 1.0050(9) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.5229(12) 0.3591(8) 0.2624(14) 0.054(5) Uani 1 1 d . . . . .
C2 C 0.6427(13) 0.2941(7) 0.3640(11) 0.042(4) Uani 1 1 d . . . . .
C3 C 0.5863(12) 0.2941(7) 0.4361(11) 0.048(4) Uani 1 1 d . . . . .
C4 C 0.5014(12) 0.3245(7) 0.4236(11) 0.048(4) Uani 1 1 d . . . . .
C5 C 0.4678(12) 0.3565(7) 0.3384(10) 0.043(4) Uani 1 1 d . . . . .
C6 C 0.3803(13) 0.3884(9) 0.3235(13) 0.061(5) Uani 1 1 d . . . . .
H6 H 0.359413 0.411248 0.267829 0.073 Uiso 1 1 calc R . . . .
C7 C 0.3269(12) 0.3848(7) 0.3926(12) 0.050(4) Uani 1 1 d . . . . .
H7 H 0.268774 0.406023 0.384769 0.060 Uiso 1 1 calc R . . . .
C8 C 0.3567(12) 0.3509(7) 0.4730(11) 0.043(4) Uani 1 1 d . . . . .
C9 C 0.2882(14) 0.3476(9) 0.5404(12) 0.057(5) Uani 1 1 d . . . . .
C10 C 0.4156(12) 0.2810(8) 0.6442(14) 0.053(5) Uani 1 1 d . . . . .
C11 C 0.4761(11) 0.2876(7) 0.5734(11) 0.041(4) Uani 1 1 d . . . . .
C12 C 0.4401(11) 0.3221(8) 0.4906(11) 0.053(5) Uani 1 1 d . . . . .
C13 C 0.5631(12) 0.2594(9) 0.5931(13) 0.058(5) Uani 1 1 d . . . . .
H13 H 0.586173 0.238547 0.650868 0.070 Uiso 1 1 calc R . . . .
C14 C 0.6151(12) 0.2638(7) 0.5218(11) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.675356 0.244521 0.532692 0.052 Uiso 1 1 calc R . . . .
C15 C 0.2539(15) 0.2991(8) 0.6772(12) 0.057(5) Uani 1 1 d . . . . .
C16 C 0.2728(11) 0.3227(7) 0.7742(12) 0.048(4) Uani 1 1 d . . . . .
H16 H 0.328650 0.345170 0.798544 0.058 Uiso 1 1 calc R . . . .
C17 C 0.2266(13) 0.3377(8) 0.9241(10) 0.049(4) Uani 1 1 d . . . . .
H17A H 0.291891 0.326695 0.962825 0.059 Uiso 1 1 calc R . . . .
H17B H 0.177864 0.323311 0.957513 0.059 Uiso 1 1 calc R . . . .
C18 C 0.2203(12) 0.4002(9) 0.9197(11) 0.056(5) Uani 1 1 d . . . . .
C19 C 0.1471(12) 0.4290(6) 0.8494(11) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.101301 0.408480 0.802125 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1428(13) 0.4870(7) 0.8501(13) 0.053(5) Uani 1 1 d . . . . .
C21 C 0.0603(13) 0.5147(9) 0.7777(14) 0.064(6) Uani 1 1 d . . . . .
H21A H 0.007528 0.524138 0.809525 0.077 Uiso 1 1 calc R . . . .
H21B H 0.033677 0.488487 0.724041 0.077 Uiso 1 1 calc R . . . .
C22 C 0.1723(11) 0.5631(7) 0.6900(11) 0.044(4) Uani 1 1 d . . . . .
H22 H 0.202970 0.528408 0.684452 0.052 Uiso 1 1 calc R . . . .
C23 C 0.1995(12) 0.6089(7) 0.6545(12) 0.047(4) Uani 1 1 d . . . . .
C24 C 0.3651(11) 0.6352(7) 0.6428(11) 0.039(4) Uani 1 1 d . . . . .
C25 C 0.4405(12) 0.6359(7) 0.5886(11) 0.044(4) Uani 1 1 d . . . . .
C26 C 0.4238(11) 0.6059(7) 0.5014(11) 0.044(4) Uani 1 1 d . . . . .
C27 C 0.3379(11) 0.5741(7) 0.4673(10) 0.041(4) Uani 1 1 d . . . . .
C28 C 0.2611(12) 0.5700(7) 0.5213(11) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.3244(14) 0.5407(8) 0.3808(12) 0.058(5) Uani 1 1 d . . . . .
H29 H 0.270763 0.515987 0.361674 0.070 Uiso 1 1 calc R . . . .
C30 C 0.3930(15) 0.5463(8) 0.3270(12) 0.061(5) Uani 1 1 d . . . . .
H30 H 0.383399 0.526462 0.267700 0.073 Uiso 1 1 calc R . . . .
C31 C 0.4717(12) 0.5781(7) 0.3543(11) 0.046(4) Uani 1 1 d . . . . .
C32 C 0.5425(14) 0.5807(10) 0.2875(16) 0.070(6) Uani 1 1 d . . . . .
C33 C 0.6460(12) 0.6485(7) 0.4151(10) 0.037(4) Uani 1 1 d . . . . .
C34 C 0.5741(11) 0.6404(6) 0.4739(11) 0.038(4) Uani 1 1 d . . . . .
C35 C 0.4916(14) 0.6090(7) 0.4439(12) 0.056(5) Uani 1 1 d . . . . .
C36 C 0.5930(12) 0.6685(7) 0.5636(10) 0.045(4) Uani 1 1 d . . . . .
H36 H 0.652125 0.688166 0.587426 0.054 Uiso 1 1 calc R . . . .
C37 C 0.5205(13) 0.6662(8) 0.6171(11) 0.052(5) Uani 1 1 d . . . . .
H37 H 0.529682 0.687210 0.675214 0.062 Uiso 1 1 calc R . . . .
C38 C 0.6812(15) 0.6294(7) 0.2557(11) 0.055(5) Uani 1 1 d . . . . .
C39 C 0.7737(11) 0.6080(8) 0.2719(12) 0.048(4) Uani 1 1 d . . . . .
H39 H 0.798551 0.587234 0.329364 0.058 Uiso 1 1 calc R . . . .
C40 C 0.9269(10) 0.5925(8) 0.2257(10) 0.042(4) Uani 1 1 d . . . . .
H40A H 0.966231 0.602857 0.290846 0.051 Uiso 1 1 calc R . . . .
H40B H 0.959477 0.607398 0.176757 0.051 Uiso 1 1 calc R . . . .
C41 C 0.9180(11) 0.5307(9) 0.2169(11) 0.051(5) Uani 1 1 d . . . . .
C42 C 0.8516(12) 0.5007(7) 0.1492(11) 0.041(4) Uani 1 1 d . . . . .
H42 H 0.802169 0.520141 0.103892 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8544(13) 0.4437(7) 0.1449(12) 0.049(5) Uani 1 1 d . . . . .
C44 C 0.7783(16) 0.4151(7) 0.0591(13) 0.064(5) Uani 1 1 d . . . . .
H44A H 0.723670 0.441012 0.033276 0.076 Uiso 1 1 calc R . . . .
H44B H 0.809677 0.405818 0.006054 0.076 Uiso 1 1 calc R . . . .
C45 C 0.6912(11) 0.3666(7) 0.1696(11) 0.045(4) Uani 1 1 d . . . . .
H45 H 0.683231 0.401915 0.196662 0.054 Uiso 1 1 calc R . . . .
C46 C 0.6549(14) 0.3202(8) 0.2024(12) 0.060(5) Uani 1 1 d . . . . .
C47 C 0.6658(15) 0.2703(8) 0.1587(14) 0.066(6) Uani 1 1 d . . . . .
H47 H 0.637217 0.237577 0.177374 0.079 Uiso 1 1 calc R . . . .
C48 C 0.7166(14) 0.2670(8) 0.0898(12) 0.060(5) Uani 1 1 d . . . . .
H48 H 0.728401 0.231874 0.063888 0.072 Uiso 1 1 calc R . . . .
C49 C 0.7504(12) 0.3148(8) 0.0581(12) 0.050(4) Uani 1 1 d . . . . .
H49 H 0.782372 0.312990 0.006717 0.060 Uiso 1 1 calc R . . . .
C50 C 0.9209(12) 0.4138(8) 0.2088(14) 0.055(5) Uani 1 1 d . . . . .
H50 H 0.921305 0.374288 0.204243 0.066 Uiso 1 1 calc R . . . .
C51 C 0.9875(13) 0.4403(9) 0.2800(12) 0.054(5) Uani 1 1 d . . . . .
C52 C 1.0604(12) 0.4073(8) 0.3573(11) 0.052(5) Uani 1 1 d . . . . .
H52A H 1.101874 0.383995 0.326123 0.062 Uiso 1 1 calc R . . . .
H52B H 1.103077 0.433317 0.402577 0.062 Uiso 1 1 calc R . . . .
C53 C 0.9449(11) 0.3956(8) 0.4546(10) 0.044(4) Uani 1 1 d . . . . .
H53 H 0.936833 0.434908 0.449553 0.053 Uiso 1 1 calc R . . . .
C54 C 0.8926(12) 0.3660(8) 0.5066(12) 0.049(4) Uani 1 1 d . . . . .
C55 C 0.8827(14) 0.4063(7) 0.6603(12) 0.045(4) Uani 1 1 d . . . . .
C56 C 0.8201(11) 0.4370(7) 0.7104(10) 0.039(4) Uani 1 1 d . . . . .
C57 C 0.7237(11) 0.4503(7) 0.6671(11) 0.041(4) Uani 1 1 d . . . . .
C58 C 0.6806(13) 0.4400(6) 0.5648(12) 0.044(4) Uani 1 1 d . . . . .
C59 C 0.7367(13) 0.4117(7) 0.5059(14) 0.050(4) Uani 1 1 d . . . . .
C60 C 0.5899(15) 0.4517(7) 0.5326(14) 0.058(5) Uani 1 1 d . . . . .
H60 H 0.559808 0.443089 0.466920 0.070 Uiso 1 1 calc R . . . .
C61 C 0.5324(15) 0.4766(8) 0.5897(15) 0.064(5) Uani 1 1 d . . . . .
H61 H 0.466249 0.484610 0.559633 0.077 Uiso 1 1 calc R . . . .
C62 C 0.5638(13) 0.4891(7) 0.6793(14) 0.052(4) Uani 1 1 d . . . . .
C63 C 0.5084(15) 0.5178(6) 0.7381(11) 0.046(4) Uani 1 1 d . . . . .
C64 C 0.6549(14) 0.5263(9) 0.8809(15) 0.061(5) Uani 1 1 d . . . . .
C65 C 0.7156(11) 0.4931(7) 0.8200(10) 0.038(4) Uani 1 1 d . . . . .
C66 C 0.6636(13) 0.4797(6) 0.7217(11) 0.047(4) Uani 1 1 d . . . . .
C67 C 0.8098(12) 0.4807(7) 0.8608(12) 0.051(5) Uani 1 1 d . . . . .
H67 H 0.840442 0.493757 0.923864 0.061 Uiso 1 1 calc R . . . .
C68 C 0.8613(11) 0.4482(8) 0.8087(11) 0.050(5) Uani 1 1 d . . . . .
H68 H 0.923657 0.433831 0.839489 0.060 Uiso 1 1 calc R . . . .
C69 C 0.5037(12) 0.5642(7) 0.8907(11) 0.048(4) Uani 1 1 d . . . . .
C70 C 0.4552(11) 0.5323(8) 0.9419(11) 0.048(4) Uani 1 1 d . . . . .
H70 H 0.453514 0.492912 0.934543 0.058 Uiso 1 1 calc R . . . .
C71 C 0.3564(13) 0.5226(9) 1.0623(12) 0.059(5) Uani 1 1 d . . . . .
H71A H 0.324971 0.546104 1.103140 0.070 Uiso 1 1 calc R . . . .
H71B H 0.402430 0.496839 1.104839 0.070 Uiso 1 1 calc R . . . .
C72 C 0.2799(13) 0.4898(8) 0.9888(12) 0.050(5) Uani 1 1 d . . . . .
C73 C 0.2060(12) 0.5157(8) 0.9230(12) 0.047(4) Uani 1 1 d . . . . .
H73 H 0.198016 0.554845 0.927777 0.056 Uiso 1 1 calc R . . . .
C74 C 0.2860(12) 0.4321(8) 0.9875(10) 0.047(4) Uani 1 1 d . . . . .
H74 H 0.336160 0.413923 1.033931 0.056 Uiso 1 1 calc R . . . .
C75 C 0.4111(12) 0.6159(8) 1.0168(12) 0.052(5) Uani 1 1 d . . . . .
H75 H 0.375234 0.633394 1.056996 0.063 Uiso 1 1 calc R . . . .
C76 C 0.4636(11) 0.6454(7) 0.9719(11) 0.044(4) Uani 1 1 d . . . . .
H76 H 0.469749 0.684171 0.985229 0.053 Uiso 1 1 calc R . . . .
C77 C 0.5121(12) 0.6230(7) 0.9041(12) 0.051(4) Uani 1 1 d . . . . .
H77 H 0.547795 0.645572 0.870086 0.061 Uiso 1 1 calc R . . . .
C78 C 0.9038(14) 0.3063(7) 0.5114(11) 0.054(5) Uani 1 1 d . . . . .
H78 H 0.867649 0.284284 0.545711 0.065 Uiso 1 1 calc R . . . .
C79 C 0.9700(13) 0.2813(9) 0.4637(13) 0.062(5) Uani 1 1 d . . . . .
H79 H 0.980157 0.242133 0.466290 0.075 Uiso 1 1 calc R . . . .
C80 C 1.0190(14) 0.3152(7) 0.4136(12) 0.054(5) Uani 1 1 d . . . . .
H80 H 1.062730 0.299103 0.380167 0.065 Uiso 1 1 calc R . . . .
C81 C 0.9875(12) 0.4982(9) 0.2867(11) 0.051(5) Uani 1 1 d . . . . .
H81 H 1.033239 0.516400 0.337303 0.061 Uiso 1 1 calc R . . . .
C82 C 0.7919(14) 0.6488(7) 0.1293(13) 0.056(5) Uani 1 1 d . . . . .
H82 H 0.831031 0.656364 0.085211 0.067 Uiso 1 1 calc R . . . .
C83 C 0.7043(13) 0.6701(7) 0.1122(11) 0.046(4) Uani 1 1 d . . . . .
H83 H 0.679389 0.690329 0.054090 0.055 Uiso 1 1 calc R . . . .
C84 C 0.6491(12) 0.6636(6) 0.1765(10) 0.039(4) Uani 1 1 d . . . . .
H84 H 0.588561 0.682491 0.167195 0.047 Uiso 1 1 calc R . . . .
C85 C 0.1630(12) 0.6609(8) 0.6654(12) 0.052(5) Uani 1 1 d . . . . .
H85 H 0.187027 0.693466 0.641192 0.063 Uiso 1 1 calc R . . . .
C86 C 0.0884(12) 0.6631(7) 0.7142(13) 0.054(5) Uani 1 1 d . . . . .
H86 H 0.058819 0.697816 0.721552 0.065 Uiso 1 1 calc R . . . .
C87 C 0.0580(12) 0.6162(7) 0.7510(11) 0.048(4) Uani 1 1 d . . . . .
H87 H 0.009784 0.618611 0.787050 0.057 Uiso 1 1 calc R . . . .
C88 C 0.1243(14) 0.2812(8) 0.7954(12) 0.054(5) Uani 1 1 d . . . . .
H88 H 0.078600 0.276280 0.833779 0.065 Uiso 1 1 calc R . . . .
C89 C 0.1097(13) 0.2579(8) 0.7025(13) 0.056(5) Uani 1 1 d . . . . .
H89 H 0.053623 0.235787 0.677172 0.068 Uiso 1 1 calc R . . . .
C90 C 0.1759(12) 0.2668(7) 0.6484(12) 0.048(4) Uani 1 1 d . . . . .
H90 H 0.165678 0.248994 0.587069 0.058 Uiso 1 1 calc R . . . .
O14 O 0.9789(15) 0.6542(6) 0.4529(11) 0.097(5) Uani 1 1 d . . . . .
H14A H 0.936008 0.676348 0.467736 0.145 Uiso 1 1 d G . . . .
H14B H 1.016332 0.673202 0.424478 0.145 Uiso 1 1 d G . . . .
O15 O 0.7385(12) 0.6286(7) 0.8114(12) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.718354 0.662424 0.795791 0.131 Uiso 1 1 d G . . . .
H15B H 0.799783 0.626018 0.811455 0.131 Uiso 1 1 d G . . . .
O16 O 0.8098(10) 0.3024(6) 0.7358(11) 0.079(4) Uani 1 1 d . . . . .
H16A H 0.805943 0.281903 0.785208 0.118 Uiso 1 1 d G . . . .
H16B H 0.869658 0.302810 0.730262 0.118 Uiso 1 1 d G . . . .


_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 C1 1.22(2) . ?
O2 C2 1.198(18) . ?
O3 C9 1.17(2) . ?
O4 C10 1.20(2) . ?
O5 C24 1.223(18) . ?
O6 C28 1.185(18) . ?
O7 C32 1.14(2) . ?
O8 C33 1.182(18) . ?
O9 C55 1.16(2) . ?
O10 C59 1.156(19) . ?
O11 C63 1.168(19) . ?
O12 C64 1.16(2) . ?
N1 C1 1.38(2) . ?
N1 C2 1.44(2) . ?
N1 C46 1.422(19) . ?
N2 C9 1.43(2) . ?
N2 C10 1.45(2) . ?
N2 C15 1.45(2) . ?
N3 C16 1.339(19) . ?
N3 C17 1.460(19) . ?
N3 C88 1.40(2) . ?
N4 C21 1.52(2) . ?
N4 C22 1.421(19) . ?
N4 C87 1.32(2) . ?
N5 C23 1.454(18) . ?
N5 C24 1.429(19) . ?
N5 C28 1.43(2) . ?
N6 C32 1.43(2) . ?
N6 C33 1.46(2) . ?
N6 C38 1.453(19) . ?
N7 C39 1.333(19) . ?
N7 C40 1.440(19) . ?
N7 C82 1.40(2) . ?
N8 C44 1.52(2) . ?
N8 C45 1.39(2) . ?
N8 C49 1.29(2) . ?
N9 C52 1.49(2) . ?
N9 C53 1.316(19) . ?
N9 C80 1.36(2) . ?
N10 C54 1.421(19) . ?
N10 C55 1.51(2) . ?
N10 C59 1.42(2) . ?
N11 C63 1.43(2) . ?
N11 C64 1.38(2) . ?
N11 C69 1.45(2) . ?
N12 C70 1.38(2) . ?
N12 C71 1.48(2) . ?
N12 C75 1.41(2) . ?
C1 C5 1.48(2) . ?
C2 C3 1.45(2) . ?
C3 C4 1.38(2) . ?
C3 C14 1.39(2) . ?
C4 C5 1.42(2) . ?
C4 C12 1.44(2) . ?
C5 C6 1.43(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(2) . ?
C8 C9 1.52(2) . ?
C8 C12 1.34(2) . ?
C10 C11 1.48(2) . ?
C11 C12 1.43(2) . ?
C11 C13 1.37(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.46(2) . ?
C15 C90 1.33(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.50(3) . ?
C18 C19 1.43(2) . ?
C18 C74 1.40(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C20 C21 1.51(3) . ?
C20 C73 1.38(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.31(2) . ?
C23 C85 1.37(2) . ?
C24 C25 1.46(2) . ?
C25 C26 1.40(2) . ?
C25 C37 1.32(2) . ?
C26 C27 1.42(2) . ?
C26 C35 1.41(2) . ?
C27 C28 1.479(19) . ?
C27 C29 1.44(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(2) . ?
C31 C32 1.54(3) . ?
C31 C35 1.44(2) . ?
C33 C34 1.479(19) . ?
C34 C35 1.37(2) . ?
C34 C36 1.41(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 C84 1.38(2) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.49(3) . ?
C41 C42 1.37(2) . ?
C41 C81 1.44(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.37(2) . ?
C43 C44 1.58(3) . ?
C43 C50 1.35(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.36(2) . ?
C46 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.35(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.36(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.36(3) . ?
C51 C52 1.53(2) . ?
C51 C81 1.39(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54 1.37(2) . ?
C54 C78 1.44(2) . ?
C55 C56 1.46(2) . ?
C56 C57 1.39(2) . ?
C56 C68 1.40(2) . ?
C57 C58 1.46(2) . ?
C57 C66 1.47(2) . ?
C58 C59 1.46(2) . ?
C58 C60 1.29(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.42(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.28(2) . ?
C62 C63 1.45(2) . ?
C62 C66 1.41(2) . ?
C64 C65 1.58(2) . ?
C65 C66 1.45(2) . ?
C65 C67 1.35(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.35(2) . ?
C69 C77 1.42(2) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.53(2) . ?
C72 C73 1.37(2) . ?
C72 C74 1.39(2) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.30(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.42(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.42(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.38(2) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.31(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.35(2) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.40(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.35(2) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.40(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.37(2) . ?
C90 H90 0.9500 . ?
O14 H14A 0.8695 . ?
O14 H14B 0.8701 . ?
O15 H15A 0.8698 . ?
O15 H15B 0.8702 . ?
O16 H16A 0.8702 . ?
O16 H16B 0.8700 . ?

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
C1 N1 C2 124.0(13) . . ?
C1 N1 C46 119.4(15) . . ?
C46 N1 C2 116.3(15) . . ?
C9 N2 C10 127.5(12) . . ?
C9 N2 C15 113.9(14) . . ?
C15 N2 C10 118.0(14) . . ?
C16 N3 C17 118.4(15) . . ?
C16 N3 C88 123.5(14) . . ?
C88 N3 C17 117.9(13) . . ?
C22 N4 C21 118.5(13) . . ?
C87 N4 C21 120.4(13) . . ?
C87 N4 C22 121.0(14) . . ?
C24 N5 C23 118.2(13) . . ?
C28 N5 C23 116.9(13) . . ?
C28 N5 C24 124.1(12) . . ?
C32 N6 C33 129.0(14) . . ?
C32 N6 C38 114.3(15) . . ?
C38 N6 C33 116.7(13) . . ?
C39 N7 C40 123.4(14) . . ?
C39 N7 C82 116.1(15) . . ?
C82 N7 C40 120.4(13) . . ?
C45 N8 C44 119.0(14) . . ?
C49 N8 C44 120.4(14) . . ?
C49 N8 C45 120.6(14) . . ?
C53 N9 C52 117.8(15) . . ?
C53 N9 C80 121.8(15) . . ?
C80 N9 C52 120.3(14) . . ?
C54 N10 C55 111.5(13) . . ?
C59 N10 C54 120.3(13) . . ?
C59 N10 C55 127.6(14) . . ?
C63 N11 C69 117.1(14) . . ?
C64 N11 C63 129.2(15) . . ?
C64 N11 C69 113.2(13) . . ?
C70 N12 C71 119.1(15) . . ?
C70 N12 C75 120.6(14) . . ?
C75 N12 C71 120.2(14) . . ?
O1 C1 N1 121.2(15) . . ?
O1 C1 C5 123.2(16) . . ?
N1 C1 C5 115.6(17) . . ?
O2 C2 N1 118.8(14) . . ?
O2 C2 C3 124.4(15) . . ?
N1 C2 C3 116.8(15) . . ?
C4 C3 C2 121.5(15) . . ?
C4 C3 C14 116.7(13) . . ?
C14 C3 C2 121.9(15) . . ?
C3 C4 C5 119.8(14) . . ?
C3 C4 C12 122.7(15) . . ?
C5 C4 C12 117.3(16) . . ?
C4 C5 C1 121.4(16) . . ?
C4 C5 C6 121.0(13) . . ?
C6 C5 C1 117.5(15) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.9(17) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(16) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 116.0(15) . . ?
C12 C8 C7 122.5(14) . . ?
C12 C8 C9 121.5(15) . . ?
O3 C9 N2 120.3(14) . . ?
O3 C9 C8 127.3(16) . . ?
N2 C9 C8 112.4(15) . . ?
O4 C10 N2 117.2(13) . . ?
O4 C10 C11 127.5(16) . . ?
N2 C10 C11 115.2(15) . . ?
C12 C11 C10 118.2(14) . . ?
C13 C11 C10 116.6(14) . . ?
C13 C11 C12 125.2(13) . . ?
C8 C12 C4 120.1(16) . . ?
C8 C12 C11 125.1(13) . . ?
C11 C12 C4 114.7(14) . . ?
C11 C13 H13 122.6 . . ?
C11 C13 C14 114.8(15) . . ?
C14 C13 H13 122.6 . . ?
C3 C14 C13 125.7(15) . . ?
C3 C14 H14 117.2 . . ?
C13 C14 H14 117.2 . . ?
N2 C15 C16 116.6(17) . . ?
C90 C15 N2 125.5(15) . . ?
C90 C15 C16 117.8(15) . . ?
N3 C16 C15 118.5(17) . . ?
N3 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
N3 C17 C18 112.8(13) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C18 C17 122.4(17) . . ?
C74 C18 C17 119.8(15) . . ?
C74 C18 C19 117.8(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 117.5(17) . . ?
C73 C20 C19 119.0(18) . . ?
C73 C20 C21 123.0(17) . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C20 C21 N4 111.0(14) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C22 H22 121.5 . . ?
C23 C22 N4 117.0(15) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 N5 119.8(15) . . ?
C22 C23 C85 124.6(15) . . ?
C85 C23 N5 115.6(14) . . ?
O5 C24 N5 117.3(13) . . ?
O5 C24 C25 123.9(15) . . ?
N5 C24 C25 118.7(14) . . ?
C26 C25 C24 118.3(15) . . ?
C37 C25 C24 121.7(15) . . ?
C37 C25 C26 120.0(14) . . ?
C25 C26 C27 121.7(13) . . ?
C25 C26 C35 119.6(15) . . ?
C35 C26 C27 118.7(14) . . ?
C26 C27 C28 122.4(13) . . ?
C26 C27 C29 121.1(13) . . ?
C29 C27 C28 116.4(14) . . ?
O6 C28 N5 121.7(13) . . ?
O6 C28 C27 124.8(14) . . ?
N5 C28 C27 113.3(14) . . ?
C27 C29 H29 121.5 . . ?
C30 C29 C27 117.0(17) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(16) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C32 118.0(15) . . ?
C30 C31 C35 121.6(15) . . ?
C35 C31 C32 120.5(16) . . ?
O7 C32 N6 120.8(17) . . ?
O7 C32 C31 127.2(18) . . ?
N6 C32 C31 112.0(17) . . ?
O8 C33 N6 120.5(12) . . ?
O8 C33 C34 126.3(14) . . ?
N6 C33 C34 113.1(14) . . ?
C35 C34 C33 123.3(15) . . ?
C35 C34 C36 120.3(14) . . ?
C36 C34 C33 116.4(14) . . ?
C26 C35 C31 118.1(17) . . ?
C34 C35 C26 120.0(15) . . ?
C34 C35 C31 121.9(14) . . ?
C34 C36 H36 121.1 . . ?
C34 C36 C37 117.7(14) . . ?
C37 C36 H36 121.1 . . ?
C25 C37 C36 122.2(14) . . ?
C25 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 N6 120.4(16) . . ?
C39 C38 C84 118.0(14) . . ?
C84 C38 N6 121.5(17) . . ?
N7 C39 C38 122.8(17) . . ?
N7 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
N7 C40 H40A 110.1 . . ?
N7 C40 H40B 110.1 . . ?
N7 C40 C41 107.8(12) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C42 C41 C40 127.4(16) . . ?
C42 C41 C81 115.9(18) . . ?
C81 C41 C40 116.7(15) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.0(17) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 116.5(17) . . ?
C50 C43 C42 121.7(18) . . ?
C50 C43 C44 121.7(17) . . ?
N8 C44 C43 109.0(13) . . ?
N8 C44 H44A 109.9 . . ?
N8 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N8 C45 H45 120.0 . . ?
C46 C45 N8 120.0(15) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 N1 120.5(16) . . ?
C45 C46 C47 117.8(15) . . ?
C47 C46 N1 121.6(16) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(17) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(18) . . ?
C49 C48 H48 120.6 . . ?
N8 C49 C48 121.5(15) . . ?
N8 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C43 C50 H50 120.1 . . ?
C43 C50 C51 119.9(18) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 121.1(18) . . ?
C50 C51 C81 120.3(17) . . ?
C81 C51 C52 118.5(17) . . ?
N9 C52 C51 109.1(13) . . ?
N9 C52 H52A 109.9 . . ?
N9 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
N9 C53 H53 119.0 . . ?
N9 C53 C54 121.9(16) . . ?
C54 C53 H53 119.0 . . ?
N10 C54 C78 120.6(16) . . ?
C53 C54 N10 121.1(16) . . ?
C53 C54 C78 118.3(14) . . ?
O9 C55 N10 119.7(15) . . ?
O9 C55 C56 128.8(16) . . ?
C56 C55 N10 111.5(15) . . ?
C57 C56 C55 123.0(14) . . ?
C57 C56 C68 121.5(14) . . ?
C68 C56 C55 115.3(14) . . ?
C56 C57 C58 122.1(13) . . ?
C56 C57 C66 120.6(13) . . ?
C58 C57 C66 117.1(14) . . ?
C59 C58 C57 120.0(15) . . ?
C60 C58 C57 117.4(15) . . ?
C60 C58 C59 122.3(16) . . ?
O10 C59 N10 117.9(16) . . ?
O10 C59 C58 126.9(17) . . ?
N10 C59 C58 115.2(15) . . ?
C58 C60 H60 118.3 . . ?
C58 C60 C61 123.4(18) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 H61 117.9 . . ?
C62 C61 C60 124.2(19) . . ?
C62 C61 H61 117.9 . . ?
C61 C62 C63 125.4(18) . . ?
C61 C62 C66 117.2(17) . . ?
C66 C62 C63 117.0(17) . . ?
O11 C63 N11 118.1(15) . . ?
O11 C63 C62 124.3(16) . . ?
N11 C63 C62 117.5(16) . . ?
O12 C64 N11 124.2(16) . . ?
O12 C64 C65 121.6(16) . . ?
N11 C64 C65 114.0(16) . . ?
C66 C65 C64 115.2(14) . . ?
C67 C65 C64 119.2(15) . . ?
C67 C65 C66 125.6(15) . . ?
C62 C66 C57 120.0(15) . . ?
C62 C66 C65 126.7(15) . . ?
C65 C66 C57 113.2(15) . . ?
C65 C67 H67 120.6 . . ?
C65 C67 C68 118.9(16) . . ?
C68 C67 H67 120.6 . . ?
C56 C68 H68 120.3 . . ?
C67 C68 C56 119.4(15) . . ?
C67 C68 H68 120.3 . . ?
C70 C69 N11 118.4(16) . . ?
C70 C69 C77 121.7(15) . . ?
C77 C69 N11 119.3(15) . . ?
N12 C70 H70 120.4 . . ?
C69 C70 N12 119.2(16) . . ?
C69 C70 H70 120.4 . . ?
N12 C71 H71A 110.5 . . ?
N12 C71 H71B 110.5 . . ?
N12 C71 C72 106.1(12) . . ?
H71A C71 H71B 108.7 . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
C73 C72 C71 122.1(17) . . ?
C73 C72 C74 118.9(16) . . ?
C74 C72 C71 119.0(18) . . ?
C20 C73 H73 118.8 . . ?
C72 C73 C20 122.3(17) . . ?
C72 C73 H73 118.8 . . ?
C18 C74 H74 119.2 . . ?
C72 C74 C18 121.5(17) . . ?
C72 C74 H74 119.2 . . ?
N12 C75 H75 120.5 . . ?
C76 C75 N12 119.1(16) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 118.1 . . ?
C75 C76 C77 123.8(17) . . ?
C77 C76 H76 118.1 . . ?
C69 C77 H77 122.3 . . ?
C76 C77 C69 115.3(16) . . ?
C76 C77 H77 122.3 . . ?
C54 C78 H78 120.7 . . ?
C79 C78 C54 118.5(16) . . ?
C79 C78 H78 120.7 . . ?
C78 C79 H79 120.9 . . ?
C80 C79 C78 118.2(18) . . ?
C80 C79 H79 120.9 . . ?
N9 C80 C79 121.2(17) . . ?
N9 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C41 C81 H81 119.9 . . ?
C51 C81 C41 120.2(18) . . ?
C51 C81 H81 119.9 . . ?
N7 C82 H82 118.8 . . ?
C83 C82 N7 122.5(14) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(15) . . ?
C84 C83 H83 119.7 . . ?
C38 C84 H84 120.2 . . ?
C83 C84 C38 119.5(15) . . ?
C83 C84 H84 120.2 . . ?
C23 C85 H85 121.9 . . ?
C23 C85 C86 116.1(15) . . ?
C86 C85 H85 121.9 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.7(17) . . ?
C87 C86 H86 119.7 . . ?
N4 C87 C86 120.4(16) . . ?
N4 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
N3 C88 H88 121.8 . . ?
N3 C88 C89 116.4(15) . . ?
C89 C88 H88 121.8 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.3(18) . . ?
C90 C89 H89 119.9 . . ?
C15 C90 C89 123.3(17) . . ?
C15 C90 H90 118.3 . . ?
C89 C90 H90 118.3 . . ?
H14A O14 H14B 109.5 . . ?
H15A O15 H15B 109.4 . . ?
H16A O16 H16B 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.293 0.000 721.6 243.0 ?
2 0.235 0.443 0.685 20.8 0.0 ?
3 0.275 -0.010 0.706 12.5 1.2 ?
4 0.410 0.971 0.903 8.5 0.0 ?
5 0.590 0.471 0.097 8.5 0.0 ?
6 0.765 0.943 0.315 20.8 0.0 ?
7 0.725 0.490 0.294 12.5 1.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_201215fs_164i3_0m
_database_code_depnum_ccdc_archive 'CCDC 2076469'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I3), 2(Br), C90 H54 N12 O12'
_chemical_formula_sum            'C90 H54 Br2 I6 N12 O12'
_chemical_formula_weight         2416.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1313(8)
_cell_length_b                   23.4871(17)
_cell_length_c                   31.769(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.440(4)
_cell_angle_gamma                90
_cell_volume                     8929.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.84
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    12.046
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1664 before and 0.1052 after correction. The Ratio of minimum to maximum transmission is 0.6252. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            84247
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.430
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6308
_reflns_number_total             16949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.206
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.649
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         16949
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.2937
_refine_ls_R_factor_gt           0.1652
_refine_ls_restrained_S_all      1.646
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3397
_refine_ls_wR_factor_ref         0.3825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C6, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C60 \\sim C61: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: I6(0.5) I7(0.5) Br1(0.5) Br2(0.5) Br3(0.5) Br4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C34(H34A,H34B), C41(H41A,H41B),
 C42(H42A,H42B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14), C17(H17),
 C18(H18), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C38(H38), C40(H40), C43(H43), C44(H44), C45(H45), C47(H47), C56(H56),
 C57(H57), C50(H50), C51(H51), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C71(H71), C74(H74), C75(H75), C80(H80), C81(H81),
 C87(H87), C88(H88), C89(H89), C90(H90)
5.c Fitted hexagon refined as free rotating group:
 C60(C49,C50,C51,C52,C61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.15123(14) 0.70253(9) 0.16034(5) 0.0822(6) Uani 1 1 d . . . . .
I2 I 0.06782(12) 0.69918(7) 0.23899(5) 0.0634(5) Uani 1 1 d . . . . .
I3 I -0.01665(13) 0.69527(9) 0.31819(5) 0.0785(6) Uani 1 1 d . . . . .
I4 I -0.0807(2) 0.40088(13) 0.26354(8) 0.1374(10) Uani 1 1 d . . . . .
I5 I 0.51876(19) 0.79911(13) 0.40498(7) 0.1266(9) Uani 1 1 d . . . . .
I6 I -0.38290(19) 0.79973(13) 0.06981(7) 0.0471(7) Uani 0.5 1 d . . P . .
I7 I -0.1821(8) 0.5194(3) 0.03905(19) 0.187(3) Uani 0.5 1 d . . P . .
Br1 Br 0.4655(13) 0.8979(8) 0.3287(5) 0.254(7) Uani 0.5 1 d . . P . .
Br2 Br 0.5718(12) 0.5678(5) 0.4776(3) 0.186(5) Uani 0.5 1 d . . P . .
Br3 Br 0.3091(8) 0.5255(4) 0.4318(3) 0.151(3) Uani 0.5 1 d . . P . .
Br4 Br -0.4600(11) 0.5665(6) -0.0070(3) 0.190(5) Uani 0.5 1 d . . P . .
O1 O -0.2801(12) 0.5504(7) 0.2273(5) 0.065(4) Uani 1 1 d . . . . .
O2 O -0.0488(11) 0.5390(8) 0.3538(5) 0.070(5) Uani 1 1 d . . . . .
O3 O 0.1723(14) 0.5604(8) 0.1179(5) 0.083(5) Uani 1 1 d . . . . .
O4 O 0.4178(13) 0.5501(8) 0.2454(5) 0.078(5) Uani 1 1 d . . . . .
O5 O 0.4373(12) 0.7624(8) 0.1677(5) 0.071(5) Uani 1 1 d . . . . .
O6 O 0.2187(13) 0.9111(7) 0.1962(4) 0.057(4) Uani 1 1 d . . . . .
O7 O 0.3923(13) 0.6384(7) 0.3653(4) 0.060(4) Uani 1 1 d . . . . .
O8 O 0.1761(13) 0.7846(7) 0.3947(4) 0.065(5) Uani 1 1 d . . . . .
O9 O -0.0398(12) 0.7847(6) 0.0812(4) 0.056(4) Uani 1 1 d . . . . .
O10 O -0.2645(12) 0.6405(7) 0.1088(4) 0.061(4) Uani 1 1 d . U . . .
O11 O -0.0814(12) 0.9066(8) 0.2810(4) 0.066(5) Uani 1 1 d . . . . .
O12 O -0.3006(14) 0.7593(8) 0.3109(5) 0.068(5) Uani 1 1 d . . . . .
N1 N -0.3428(15) 0.5981(9) 0.3634(6) 0.059(5) Uani 1 1 d . . . . .
N2 N -0.1529(16) 0.8434(8) 0.4120(5) 0.057(5) Uani 1 1 d . . . . .
N3 N 0.1598(15) 0.6372(9) 0.4617(5) 0.063(5) Uani 1 1 d . . . . .
N4 N 0.4718(14) 0.6074(10) 0.1076(6) 0.062(6) Uani 1 1 d . . . . .
N5 N 0.2849(15) 0.8507(8) 0.0670(5) 0.058(5) Uani 1 1 d . . . . .
N6 N -0.0283(15) 0.6411(8) 0.0136(5) 0.060(5) Uani 1 1 d . . . . .
N7 N 0.2953(15) 0.5527(9) 0.1814(6) 0.066(6) Uani 1 1 d . . . . .
N8 N 0.3294(14) 0.8367(8) 0.1827(5) 0.050(5) Uani 1 1 d . . . . .
N9 N -0.1477(14) 0.7125(9) 0.0979(5) 0.059(5) Uani 1 1 d . . . . .
N10 N -0.1613(14) 0.5483(8) 0.2898(6) 0.060(5) Uani 1 1 d . . . . .
N11 N 0.2818(13) 0.7116(8) 0.3792(5) 0.047(5) Uani 1 1 d . . . . .
N12 N -0.1855(14) 0.8327(8) 0.2956(5) 0.056(5) Uani 1 1 d . . . . .
C1 C -0.343(2) 0.6483(11) 0.3954(8) 0.074(7) Uani 1 1 d . . . . .
H1A H -0.382478 0.681095 0.380100 0.089 Uiso 1 1 calc R . . . .
H1B H -0.385695 0.636701 0.418022 0.089 Uiso 1 1 calc R . . . .
C2 C -0.2291(19) 0.6669(11) 0.4157(7) 0.059(6) Uani 1 1 d . . . . .
C3 C -0.1439(18) 0.6286(12) 0.4298(6) 0.061(7) Uani 1 1 d . . . . .
H3 H -0.153782 0.588689 0.426097 0.074 Uiso 1 1 calc R . . . .
C4 C -0.0404(17) 0.6526(11) 0.4502(6) 0.051(6) Uani 1 1 d . . . . .
C5 C -0.0289(18) 0.7101(13) 0.4579(7) 0.065(7) Uani 1 1 d . . . . .
H5 H 0.037744 0.724336 0.474533 0.079 Uiso 1 1 calc R . . . .
C6 C -0.1179(18) 0.7493(11) 0.4409(6) 0.051(5) Uani 1 1 d . U . . .
C7 C -0.2171(17) 0.7244(11) 0.4218(6) 0.053(6) Uani 1 1 d . . . . .
H7 H -0.279522 0.748343 0.412603 0.064 Uiso 1 1 calc R . . . .
C8 C -0.104(2) 0.8060(11) 0.4458(7) 0.068(7) Uani 1 1 d . U . . .
H8A H -0.022606 0.813594 0.451351 0.082 Uiso 1 1 calc R . . . .
H8B H -0.133667 0.817122 0.471830 0.082 Uiso 1 1 calc R . . . .
C9 C 0.0509(18) 0.6137(10) 0.4643(7) 0.061(6) Uani 1 1 d . U . . .
H9A H 0.048844 0.602661 0.494189 0.073 Uiso 1 1 calc R . . . .
H9B H 0.039947 0.578794 0.446625 0.073 Uiso 1 1 calc R . . . .
C10 C -0.4169(17) 0.5539(12) 0.3611(7) 0.063(7) Uani 1 1 d . . . . .
H10 H -0.470855 0.554687 0.379699 0.076 Uiso 1 1 calc R . . . .
C11 C -0.4186(18) 0.5101(11) 0.3348(8) 0.060(6) Uani 1 1 d . . . . .
H11 H -0.473046 0.480835 0.333997 0.073 Uiso 1 1 calc R . . . .
C12 C -0.3366(17) 0.5084(10) 0.3079(7) 0.057(6) Uani 1 1 d . . . . .
H12 H -0.336730 0.479801 0.286698 0.069 Uiso 1 1 calc R . . . .
C13 C -0.260(2) 0.5488(12) 0.3139(7) 0.063(7) Uani 1 1 d . . . . .
C14 C -0.2629(16) 0.5976(13) 0.3393(6) 0.062(7) Uani 1 1 d . . . . .
H14 H -0.211537 0.628125 0.339248 0.075 Uiso 1 1 calc R . . . .
C15 C -0.190(2) 0.5491(10) 0.2459(7) 0.051(6) Uani 1 1 d . U . . .
C16 C -0.0912(19) 0.5497(11) 0.2243(7) 0.068(7) Uani 1 1 d . . . . .
C17 C -0.1100(18) 0.5504(10) 0.1777(6) 0.054(6) Uani 1 1 d . . . . .
H17 H -0.182411 0.549017 0.161034 0.065 Uiso 1 1 calc R . . . .
C18 C -0.0151(19) 0.5531(12) 0.1603(8) 0.075(8) Uani 1 1 d . . . . .
H18 H -0.025416 0.558466 0.130299 0.090 Uiso 1 1 calc R . . . .
C19 C 0.088(2) 0.5494(11) 0.1794(6) 0.062(7) Uani 1 1 d . . . . .
C20 C 0.1853(19) 0.5567(12) 0.1578(8) 0.070(7) Uani 1 1 d . . . . .
C21 C 0.322(2) 0.5466(11) 0.2269(7) 0.070(7) Uani 1 1 d . . . . .
C22 C 0.2197(17) 0.5490(11) 0.2494(7) 0.062(7) Uani 1 1 d . . . . .
C23 C 0.234(2) 0.5451(11) 0.2919(8) 0.080(9) Uani 1 1 d . . . . .
H23 H 0.307887 0.542070 0.306831 0.096 Uiso 1 1 calc R . . . .
C24 C 0.1504(19) 0.5452(10) 0.3153(8) 0.059(6) Uani 1 1 d . . . . .
H24 H 0.164068 0.545267 0.345617 0.071 Uiso 1 1 calc R . . . .
C25 C 0.0416(15) 0.5453(9) 0.2915(6) 0.045(5) Uani 1 1 d . . . . .
C26 C -0.0574(18) 0.5423(12) 0.3168(9) 0.072(8) Uani 1 1 d . . . . .
C27 C 0.0211(18) 0.5459(9) 0.2451(6) 0.049(5) Uani 1 1 d . U . . .
C28 C 0.1116(15) 0.5454(9) 0.2249(7) 0.044(5) Uani 1 1 d . . . . .
C29 C 0.3875(17) 0.5555(13) 0.1599(8) 0.063(7) Uani 1 1 d . . . . .
C30 C 0.396(2) 0.6056(13) 0.1335(9) 0.082(9) Uani 1 1 d . . . . .
H30 H 0.347538 0.637073 0.134860 0.098 Uiso 1 1 calc R . . . .
C31 C 0.5450(19) 0.5634(14) 0.1086(7) 0.080(9) Uani 1 1 d . . . . .
H31 H 0.600732 0.565785 0.090860 0.096 Uiso 1 1 calc R . . . .
C32 C 0.5438(19) 0.5158(10) 0.1335(8) 0.062(7) Uani 1 1 d . . . . .
H32 H 0.596200 0.485955 0.132565 0.074 Uiso 1 1 calc R . . . .
C33 C 0.4603(19) 0.5121(11) 0.1614(7) 0.063(7) Uani 1 1 d . . . . .
H33 H 0.457344 0.480450 0.179795 0.076 Uiso 1 1 calc R . . . .
C34 C 0.4762(19) 0.6592(13) 0.0807(8) 0.073(8) Uani 1 1 d . . . . .
H34A H 0.510565 0.690950 0.098672 0.088 Uiso 1 1 calc R . . . .
H34B H 0.523291 0.651393 0.058634 0.088 Uiso 1 1 calc R . . . .
C35 C 0.363(2) 0.6755(11) 0.0599(7) 0.055(6) Uani 1 1 d . . . . .
C36 C 0.3465(18) 0.7326(12) 0.0556(6) 0.056(6) Uani 1 1 d . . . . .
H36 H 0.403511 0.758245 0.067724 0.067 Uiso 1 1 calc R . . . .
C37 C 0.2441(18) 0.7538(11) 0.0329(6) 0.053(6) Uani 1 1 d . . . . .
C38 C 0.1617(17) 0.7172(14) 0.0187(6) 0.068(9) Uani 1 1 d . . . . .
H38 H 0.092274 0.731784 0.004664 0.081 Uiso 1 1 calc R . . . .
C39 C 0.1739(17) 0.6591(12) 0.0237(6) 0.053(6) Uani 1 1 d . . . . .
C40 C 0.2792(19) 0.6374(11) 0.0431(6) 0.057(6) Uani 1 1 d . . . . .
H40 H 0.292365 0.597505 0.044544 0.068 Uiso 1 1 calc R . . . .
C41 C 0.0844(18) 0.6166(10) 0.0079(7) 0.059(6) Uani 1 1 d . . . . .
H41A H 0.098320 0.580646 0.024248 0.070 Uiso 1 1 calc R . . . .
H41B H 0.084818 0.608129 -0.022575 0.070 Uiso 1 1 calc R . . . .
C42 C 0.217(2) 0.8164(11) 0.0283(6) 0.068(7) Uani 1 1 d . . . . .
H42A H 0.136057 0.822260 0.027525 0.081 Uiso 1 1 calc R . . . .
H42B H 0.236815 0.830694 0.001156 0.081 Uiso 1 1 calc R . . . .
C43 C 0.3531(18) 0.8976(11) 0.0599(8) 0.066(7) Uani 1 1 d . . . . .
H43 H 0.357219 0.910497 0.031827 0.079 Uiso 1 1 calc R . . . .
C44 C 0.4090(16) 0.9221(10) 0.0927(7) 0.055(6) Uani 1 1 d . . . . .
H44 H 0.457787 0.952186 0.087851 0.066 Uiso 1 1 calc R . . . .
C45 C 0.4038(19) 0.9082(10) 0.1348(8) 0.064(7) Uani 1 1 d . . . . .
H45 H 0.446526 0.927791 0.158061 0.077 Uiso 1 1 calc R . . . .
C46 C 0.3282(16) 0.8613(11) 0.1411(5) 0.054(6) Uani 1 1 d . . . . .
C47 C 0.2728(16) 0.8323(9) 0.1061(6) 0.049(5) Uani 1 1 d . U . . .
H47 H 0.227251 0.800296 0.109502 0.059 Uiso 1 1 calc R . . . .
C48 C 0.2647(19) 0.8686(13) 0.2072(6) 0.058(7) Uani 1 1 d . . . . .
C53 C 0.231(2) 0.7664(13) 0.3739(8) 0.066(7) Uani 1 1 d . . . . .
C54 C 0.3496(17) 0.6861(11) 0.3548(7) 0.049(6) Uani 1 1 d . . . . .
C55 C 0.3616(18) 0.7129(11) 0.3125(6) 0.060(7) Uani 1 1 d . . . . .
C56 C 0.4251(16) 0.6863(11) 0.2846(7) 0.061(7) Uani 1 1 d . . . . .
H56 H 0.464996 0.652159 0.292587 0.073 Uiso 1 1 calc R . . . .
C57 C 0.4278(18) 0.7110(11) 0.2461(6) 0.059(7) Uani 1 1 d . . . . .
H57 H 0.465166 0.691588 0.226289 0.071 Uiso 1 1 calc R . . . .
C58 C 0.3790(15) 0.7626(10) 0.2343(6) 0.043(5) Uani 1 1 d . . . . .
C59 C 0.3833(18) 0.7843(10) 0.1917(6) 0.049(6) Uani 1 1 d . . . . .
C60 C 0.3204(10) 0.7912(6) 0.2634(4) 0.056(4) Uani 1 1 d . U . . .
C49 C 0.2648(12) 0.8418(6) 0.2513(3) 0.063(4) Uani 1 1 d G U . . .
C50 C 0.1984(12) 0.8670(5) 0.2778(4) 0.062(4) Uani 1 1 d G U . . .
H50 H 0.160356 0.901619 0.269553 0.075 Uiso 1 1 calc R . . . .
C51 C 0.1876(11) 0.8416(6) 0.3164(4) 0.055(4) Uani 1 1 d G U . . .
H51 H 0.142279 0.858814 0.334583 0.066 Uiso 1 1 calc R . . . .
C52 C 0.2433(11) 0.7910(6) 0.3285(3) 0.052(4) Uani 1 1 d G U . . .
C61 C 0.3097(11) 0.7658(5) 0.3020(4) 0.056(4) Uani 1 1 d G U . . .
C62 C 0.2759(17) 0.6882(11) 0.4204(7) 0.057(6) Uani 1 1 d . . . . .
C63 C 0.3617(18) 0.6891(10) 0.4538(6) 0.060(7) Uani 1 1 d . . . . .
H63 H 0.429921 0.707498 0.451114 0.072 Uiso 1 1 calc R . . . .
C64 C 0.3497(19) 0.6647(10) 0.4896(7) 0.059(6) Uani 1 1 d . U . . .
H64 H 0.410773 0.664144 0.512531 0.070 Uiso 1 1 calc R . . . .
C65 C 0.252(2) 0.6402(11) 0.4946(6) 0.070(7) Uani 1 1 d . . . . .
H65 H 0.245728 0.624295 0.521603 0.084 Uiso 1 1 calc R . . . .
C66 C 0.183(2) 0.6617(11) 0.4234(6) 0.066(7) Uani 1 1 d . . . . .
H66 H 0.128398 0.658558 0.398510 0.079 Uiso 1 1 calc R . . . .
C67 C -0.215(2) 0.8857(13) 0.4181(8) 0.080(8) Uani 1 1 d . . . . .
H67 H -0.229331 0.893634 0.445949 0.095 Uiso 1 1 calc R . . . .
C68 C -0.263(2) 0.9216(10) 0.3827(8) 0.070(7) Uani 1 1 d . . . . .
H68 H -0.294582 0.957591 0.387229 0.084 Uiso 1 1 calc R . . . .
C69 C -0.2605(18) 0.9015(11) 0.3424(6) 0.059(7) Uani 1 1 d . . . . .
H69 H -0.301552 0.919648 0.318021 0.071 Uiso 1 1 calc R . . . .
C70 C -0.1976(18) 0.8549(10) 0.3386(7) 0.055(6) Uani 1 1 d . U . . .
C71 C -0.147(2) 0.8281(11) 0.3711(6) 0.069(7) Uani 1 1 d . . . . .
H71 H -0.102900 0.795879 0.366492 0.082 Uiso 1 1 calc R . . . .
C72 C -0.1237(17) 0.8641(12) 0.2697(6) 0.053(6) Uani 1 1 d . . . . .
C73 C -0.1175(17) 0.8401(9) 0.2273(6) 0.046(5) Uani 1 1 d . U . . .
C74 C -0.0533(19) 0.8655(10) 0.2024(7) 0.060(6) Uani 1 1 d . . . . .
H74 H -0.012836 0.899247 0.211273 0.072 Uiso 1 1 calc R . . . .
C75 C -0.047(2) 0.8392(10) 0.1605(7) 0.064(7) Uani 1 1 d . . . . .
H75 H -0.001110 0.855866 0.142478 0.076 Uiso 1 1 calc R . . . .
C76 C -0.1061(19) 0.7923(10) 0.1475(8) 0.061(6) Uani 1 1 d . . . . .
C77 C -0.093(2) 0.7687(11) 0.1076(7) 0.057(6) Uani 1 1 d . . . . .
C78 C -0.227(2) 0.6811(11) 0.1194(7) 0.057(6) Uani 1 1 d . U . . .
C79 C -0.2305(17) 0.7120(9) 0.1637(6) 0.044(5) Uani 1 1 d . . . . .
C80 C -0.2848(16) 0.6832(10) 0.1891(6) 0.053(6) Uani 1 1 d . . . . .
H80 H -0.316115 0.646771 0.181609 0.064 Uiso 1 1 calc R . . . .
C81 C -0.294(2) 0.7110(10) 0.2305(6) 0.061(7) Uani 1 1 d . . . . .
H81 H -0.338619 0.694072 0.249146 0.073 Uiso 1 1 calc R . . . .
C82 C -0.2435(19) 0.7571(10) 0.2408(8) 0.059(6) Uani 1 1 d . . . . .
C83 C -0.258(2) 0.7813(11) 0.2872(9) 0.064(8) Uani 1 1 d . . . . .
C84 C -0.1819(15) 0.7870(9) 0.2139(6) 0.041(5) Uani 1 1 d . U . . .
C85 C -0.1703(16) 0.7642(9) 0.1762(6) 0.044(5) Uani 1 1 d . U . . .
C86 C -0.1387(16) 0.6870(10) 0.0579(6) 0.053(6) Uani 1 1 d . . . . .
C87 C -0.2302(19) 0.6875(11) 0.0244(8) 0.069(7) Uani 1 1 d . . . . .
H87 H -0.300216 0.703278 0.027916 0.082 Uiso 1 1 calc R . . . .
C88 C -0.2130(19) 0.6633(12) -0.0146(7) 0.071(8) Uani 1 1 d . . . . .
H88 H -0.272045 0.662372 -0.038273 0.085 Uiso 1 1 calc R . . . .
C89 C -0.1126(18) 0.6417(11) -0.0181(7) 0.059(6) Uani 1 1 d . . . . .
H89 H -0.102041 0.626087 -0.044721 0.071 Uiso 1 1 calc R . . . .
C90 C -0.0427(17) 0.6615(9) 0.0519(7) 0.050(5) Uani 1 1 d . U . . .
H90 H 0.016370 0.657830 0.075379 0.060 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
I1 I2 2.847(2) . ?
I2 I3 2.870(2) . ?
O1 C15 1.15(2) . ?
O2 C26 1.17(3) . ?
O3 C20 1.25(3) . ?
O4 C21 1.21(3) . ?
O5 C59 1.20(2) . ?
O6 C48 1.17(3) . ?
O7 C54 1.25(2) . ?
O8 C53 1.10(3) . ?
O9 C77 1.20(3) . ?
O10 C78 1.09(3) . ?
O11 C72 1.15(3) . ?
O12 C83 1.11(3) . ?
N1 C1 1.56(3) . ?
N1 C10 1.37(3) . ?
N1 C14 1.33(3) . ?
N2 C8 1.44(3) . ?
N2 C67 1.28(3) . ?
N2 C71 1.36(3) . ?
N3 C9 1.45(3) . ?
N3 C65 1.40(3) . ?
N3 C66 1.41(3) . ?
N4 C30 1.33(3) . ?
N4 C31 1.36(3) . ?
N4 C34 1.49(3) . ?
N5 C42 1.58(3) . ?
N5 C43 1.42(3) . ?
N5 C47 1.34(2) . ?
N6 C41 1.52(3) . ?
N6 C89 1.31(2) . ?
N6 C90 1.34(2) . ?
N7 C20 1.42(3) . ?
N7 C21 1.43(3) . ?
N7 C29 1.41(3) . ?
N8 C46 1.44(2) . ?
N8 C48 1.41(3) . ?
N8 C59 1.40(3) . ?
N9 C77 1.48(3) . ?
N9 C78 1.47(3) . ?
N9 C86 1.43(3) . ?
N10 C13 1.52(3) . ?
N10 C15 1.38(3) . ?
N10 C26 1.41(3) . ?
N11 C53 1.43(3) . ?
N11 C54 1.36(3) . ?
N11 C62 1.43(3) . ?
N12 C70 1.49(3) . ?
N12 C72 1.41(3) . ?
N12 C83 1.49(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.49(3) . ?
C2 C3 1.39(3) . ?
C2 C7 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.43(3) . ?
C4 C5 1.38(3) . ?
C4 C9 1.45(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.45(3) . ?
C6 C7 1.38(3) . ?
C6 C8 1.35(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.32(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.32(3) . ?
C13 C14 1.41(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.48(3) . ?
C16 C17 1.46(3) . ?
C16 C27 1.42(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.30(3) . ?
C19 C20 1.47(3) . ?
C19 C28 1.43(3) . ?
C21 C22 1.54(3) . ?
C22 C23 1.34(3) . ?
C22 C28 1.41(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(3) . ?
C25 C26 1.55(3) . ?
C25 C27 1.45(3) . ?
C27 C28 1.36(3) . ?
C29 C30 1.46(4) . ?
C29 C33 1.35(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.37(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.45(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.47(3) . ?
C35 C36 1.36(3) . ?
C35 C40 1.39(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.42(3) . ?
C37 C38 1.34(3) . ?
C37 C42 1.51(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(3) . ?
C39 C40 1.42(3) . ?
C39 C41 1.50(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.28(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.47(3) . ?
C46 C47 1.38(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.54(2) . ?
C53 C52 1.58(3) . ?
C54 C55 1.51(3) . ?
C55 C56 1.41(3) . ?
C55 C61 1.41(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(3) . ?
C58 C59 1.46(3) . ?
C58 C60 1.42(2) . ?
C60 C49 1.3900 . ?
C60 C61 1.3900 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 C61 1.3900 . ?
C62 C63 1.36(3) . ?
C62 C66 1.30(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.30(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.35(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.45(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.37(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.35(3) . ?
C70 C71 1.28(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.47(3) . ?
C73 C74 1.34(3) . ?
C73 C84 1.50(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.48(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.34(3) . ?
C76 C77 1.42(3) . ?
C76 C85 1.45(3) . ?
C78 C79 1.59(3) . ?
C79 C80 1.31(3) . ?
C79 C85 1.45(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.49(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.26(3) . ?
C82 C83 1.62(3) . ?
C82 C84 1.41(3) . ?
C84 C85 1.34(2) . ?
C86 C87 1.41(3) . ?
C86 C90 1.35(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.41(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.34(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I3 179.73(9) . . ?
C10 N1 C1 123(2) . . ?
C14 N1 C1 118(2) . . ?
C14 N1 C10 120(2) . . ?
C67 N2 C8 123(2) . . ?
C67 N2 C71 118(2) . . ?
C71 N2 C8 118(2) . . ?
C65 N3 C9 127.0(19) . . ?
C65 N3 C66 112(2) . . ?
C66 N3 C9 121.2(18) . . ?
C30 N4 C31 118(2) . . ?
C30 N4 C34 118(2) . . ?
C31 N4 C34 123(2) . . ?
C43 N5 C42 120.9(17) . . ?
C47 N5 C42 115.7(19) . . ?
C47 N5 C43 123.4(18) . . ?
C89 N6 C41 121.0(18) . . ?
C89 N6 C90 119(2) . . ?
C90 N6 C41 119.6(17) . . ?
C20 N7 C21 125(2) . . ?
C29 N7 C20 119.5(19) . . ?
C29 N7 C21 115.2(19) . . ?
C48 N8 C46 111.8(19) . . ?
C59 N8 C46 118.3(17) . . ?
C59 N8 C48 129.7(19) . . ?
C78 N9 C77 130.8(19) . . ?
C86 N9 C77 117.5(18) . . ?
C86 N9 C78 110.9(19) . . ?
C15 N10 C13 114.6(17) . . ?
C15 N10 C26 132(2) . . ?
C26 N10 C13 113.0(18) . . ?
C53 N11 C62 111.6(18) . . ?
C54 N11 C53 128.6(19) . . ?
C54 N11 C62 118.5(18) . . ?
C72 N12 C70 119.5(18) . . ?
C72 N12 C83 132(2) . . ?
C83 N12 C70 107.7(19) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 N1 113.7(19) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 123(2) . . ?
C7 C2 C1 115(2) . . ?
C7 C2 C3 123(2) . . ?
C2 C3 H3 121.9 . . ?
C2 C3 C4 116(2) . . ?
C4 C3 H3 121.9 . . ?
C3 C4 C9 117(2) . . ?
C5 C4 C3 122(2) . . ?
C5 C4 C9 121(2) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120(2) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 116(2) . . ?
C8 C6 C5 121(2) . . ?
C8 C6 C7 123(2) . . ?
C2 C7 C6 123(2) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N2 C8 H8A 107.5 . . ?
N2 C8 H8B 107.5 . . ?
C6 C8 N2 119.3(19) . . ?
C6 C8 H8A 107.5 . . ?
C6 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
N3 C9 C4 114(2) . . ?
N3 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C4 C9 H9A 108.8 . . ?
C4 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 H10 117.8 . . ?
C11 C10 N1 124(2) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 118(2) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116(2) . . ?
C13 C12 H12 121.9 . . ?
C12 C13 N10 121(2) . . ?
C12 C13 C14 126(2) . . ?
C14 C13 N10 113(2) . . ?
N1 C14 C13 115(2) . . ?
N1 C14 H14 122.3 . . ?
C13 C14 H14 122.3 . . ?
O1 C15 N10 126(2) . . ?
O1 C15 C16 122(2) . . ?
N10 C15 C16 112.0(19) . . ?
C17 C16 C15 117.8(18) . . ?
C27 C16 C15 125(2) . . ?
C27 C16 C17 117(2) . . ?
C16 C17 H17 122.8 . . ?
C18 C17 C16 114(2) . . ?
C18 C17 H17 122.8 . . ?
C17 C18 H18 115.8 . . ?
C19 C18 C17 128(2) . . ?
C19 C18 H18 115.8 . . ?
C18 C19 C20 124(2) . . ?
C18 C19 C28 120(2) . . ?
C28 C19 C20 116(2) . . ?
O3 C20 N7 119(2) . . ?
O3 C20 C19 120(2) . . ?
N7 C20 C19 120(2) . . ?
O4 C21 N7 122(2) . . ?
O4 C21 C22 124(2) . . ?
N7 C21 C22 113(2) . . ?
C23 C22 C21 119(2) . . ?
C23 C22 C28 120(2) . . ?
C28 C22 C21 119.4(19) . . ?
C22 C23 H23 117.4 . . ?
C22 C23 C24 125(2) . . ?
C24 C23 H23 117.4 . . ?
C23 C24 H24 122.5 . . ?
C23 C24 C25 115(2) . . ?
C25 C24 H24 122.5 . . ?
C24 C25 C26 117(2) . . ?
C24 C25 C27 122.3(19) . . ?
C27 C25 C26 120.5(19) . . ?
O2 C26 N10 123(2) . . ?
O2 C26 C25 125(2) . . ?
N10 C26 C25 112(2) . . ?
C16 C27 C25 118(2) . . ?
C28 C27 C16 125(2) . . ?
C28 C27 C25 117.4(18) . . ?
C22 C28 C19 125(2) . . ?
C27 C28 C19 115.6(18) . . ?
C27 C28 C22 119.2(19) . . ?
N7 C29 C30 117(2) . . ?
C33 C29 N7 121(3) . . ?
C33 C29 C30 122(2) . . ?
N4 C30 C29 120(2) . . ?
N4 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N4 C31 H31 117.8 . . ?
N4 C31 C32 124(2) . . ?
C32 C31 H31 117.8 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118(2) . . ?
C33 C32 H32 120.8 . . ?
C29 C33 C32 117(2) . . ?
C29 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
N4 C34 H34A 109.6 . . ?
N4 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 N4 110(2) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C36 C35 C34 114(2) . . ?
C36 C35 C40 121(2) . . ?
C40 C35 C34 125(3) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C42 123(2) . . ?
C38 C37 C36 119(2) . . ?
C38 C37 C42 117(2) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122(2) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 119(2) . . ?
C38 C39 C41 124(2) . . ?
C40 C39 C41 117(2) . . ?
C35 C40 C39 119(2) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N6 C41 H41A 109.9 . . ?
N6 C41 H41B 109.9 . . ?
C39 C41 N6 108.8(18) . . ?
C39 C41 H41A 109.9 . . ?
C39 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N5 C42 H42A 109.6 . . ?
N5 C42 H42B 109.6 . . ?
C37 C42 N5 110.1(16) . . ?
C37 C42 H42A 109.6 . . ?
C37 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
N5 C43 H43 121.2 . . ?
C44 C43 N5 118(2) . . ?
C44 C43 H43 121.2 . . ?
C43 C44 H44 117.4 . . ?
C43 C44 C45 125(2) . . ?
C45 C44 H44 117.4 . . ?
C44 C45 H45 122.0 . . ?
C44 C45 C46 115.9(19) . . ?
C46 C45 H45 122.0 . . ?
N8 C46 C45 121.0(17) . . ?
C47 C46 N8 118(2) . . ?
C47 C46 C45 119.4(18) . . ?
N5 C47 C46 118(2) . . ?
N5 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
O6 C48 N8 125(2) . . ?
O6 C48 C49 124(2) . . ?
N8 C48 C49 112(2) . . ?
O8 C53 N11 125(2) . . ?
O8 C53 C52 124(2) . . ?
N11 C53 C52 109(2) . . ?
O7 C54 N11 120.2(19) . . ?
O7 C54 C55 121(2) . . ?
N11 C54 C55 119(2) . . ?
C56 C55 C54 121(2) . . ?
C61 C55 C54 118.2(19) . . ?
C61 C55 C56 121(2) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118(2) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123(2) . . ?
C58 C57 H57 118.4 . . ?
C57 C58 C59 119(2) . . ?
C57 C58 C60 118.6(17) . . ?
C60 C58 C59 122.5(19) . . ?
O5 C59 N8 122.1(19) . . ?
O5 C59 C58 123(2) . . ?
N8 C59 C58 114.2(19) . . ?
C49 C60 C58 119.7(12) . . ?
C49 C60 C61 120.0 . . ?
C61 C60 C58 120.0(13) . . ?
C60 C49 C48 122.1(15) . . ?
C50 C49 C48 117.7(14) . . ?
C50 C49 C60 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 116.6(14) . . ?
C51 C52 C61 120.0 . . ?
C61 C52 C53 123.3(14) . . ?
C60 C61 C55 119.0(13) . . ?
C52 C61 C55 120.9(13) . . ?
C52 C61 C60 120.0 . . ?
C63 C62 N11 124(2) . . ?
C66 C62 N11 115.1(19) . . ?
C66 C62 C63 121(2) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 120(2) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121(2) . . ?
C65 C64 H64 119.4 . . ?
N3 C65 H65 118.6 . . ?
C64 C65 N3 123(2) . . ?
C64 C65 H65 118.6 . . ?
N3 C66 H66 118.1 . . ?
C62 C66 N3 124(2) . . ?
C62 C66 H66 118.1 . . ?
N2 C67 H67 119.8 . . ?
N2 C67 C68 120(2) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 121.4 . . ?
C69 C68 C67 117(2) . . ?
C69 C68 H68 121.4 . . ?
C68 C69 H69 121.2 . . ?
C70 C69 C68 118(2) . . ?
C70 C69 H69 121.2 . . ?
C69 C70 N12 120.5(19) . . ?
C71 C70 N12 117(2) . . ?
C71 C70 C69 122(2) . . ?
N2 C71 H71 118.4 . . ?
C70 C71 N2 123(2) . . ?
C70 C71 H71 118.4 . . ?
O11 C72 N12 122(2) . . ?
O11 C72 C73 122(2) . . ?
N12 C72 C73 116(2) . . ?
C72 C73 C84 118.4(19) . . ?
C74 C73 C72 120(2) . . ?
C74 C73 C84 122.1(19) . . ?
C73 C74 H74 121.2 . . ?
C73 C74 C75 118(2) . . ?
C75 C74 H74 121.2 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121(2) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 118(2) . . ?
C75 C76 C85 120(2) . . ?
C77 C76 C85 122(2) . . ?
O9 C77 N9 114.0(18) . . ?
O9 C77 C76 131(2) . . ?
C76 C77 N9 115(2) . . ?
O10 C78 N9 125(2) . . ?
O10 C78 C79 127(2) . . ?
N9 C78 C79 107(2) . . ?
C80 C79 C78 113.5(19) . . ?
C80 C79 C85 123.4(19) . . ?
C85 C79 C78 122.8(18) . . ?
C79 C80 H80 122.1 . . ?
C79 C80 C81 116(2) . . ?
C81 C80 H80 122.1 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120(2) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 115(2) . . ?
C81 C82 C84 124(2) . . ?
C84 C82 C83 122(2) . . ?
O12 C83 N12 126(2) . . ?
O12 C83 C82 126(2) . . ?
N12 C83 C82 108(2) . . ?
C82 C84 C73 123.1(19) . . ?
C85 C84 C73 117.4(18) . . ?
C85 C84 C82 119(2) . . ?
C79 C85 C76 120.8(18) . . ?
C84 C85 C76 122(2) . . ?
C84 C85 C79 117.4(19) . . ?
C87 C86 N9 120(2) . . ?
C90 C86 N9 120.4(17) . . ?
C90 C86 C87 119(2) . . ?
C86 C87 H87 121.6 . . ?
C86 C87 C88 117(2) . . ?
C88 C87 H87 121.6 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 120(2) . . ?
C89 C88 H88 120.2 . . ?
N6 C89 C88 123(2) . . ?
N6 C89 H89 118.5 . . ?
C88 C89 H89 118.5 . . ?
N6 C90 C86 122(2) . . ?
N6 C90 H90 119.1 . . ?
C86 C90 H90 119.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 248.6 78.5 ?
2 -0.255 0.055 0.587 67.6 18.1 ?
3 0.245 0.445 0.087 67.6 16.5 ?
4 0.000 0.500 0.500 248.6 78.5 ?
5 -0.245 0.555 0.913 67.6 17.0 ?
6 0.255 0.945 0.413 67.6 15.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191118_fang_164_hg_0m
_database_code_depnum_ccdc_archive 'CCDC 2076470'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(Br), C90 H54 N12 O12, 12(C5 H4 O), 3(H2 O)'
_chemical_formula_sum            'C150 H108 Br6 N12 O27'
_chemical_formula_weight         2989.94
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4602(5)
_cell_length_b                   21.9065(8)
_cell_length_c                   25.8360(10)
_cell_angle_alpha                106.9800(10)
_cell_angle_beta                 100.1400(10)
_cell_angle_gamma                109.1810(10)
_cell_volume                     7049.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.767
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76545
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.813
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16972
_reflns_number_total             26612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.802
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         26612
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1393
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3247
_refine_ls_wR_factor_ref         0.3485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O04L-C050
 1.45 with sigma of 0.02
 O30-C20
 1.45 with sigma of 0.02
 O28-C27
 1.45 with sigma of 0.02
 O9-C9 = O049-C04K
 1.4 with sigma of 0.02
 O9-C9
 1.4 with sigma of 0.02
 O049-C04K
 1.4 with sigma of 0.01
 C23-O28 \\sim O28-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C04Z \\sim O049 \\sim C04K \\sim C04P \\sim C04O \\sim C04Q \\sim C04S \\sim
C04A \\sim C04W \\sim C48 \\sim C057 \\sim O051: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
O30 \\sim O04L \\sim C050 \\sim C05B \\sim C14 \\sim C04F \\sim C04X \\sim C04M
\\sim C04V \\sim C05E \\sim C055 \\sim C20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O28 \\sim C23 \\sim C27 \\sim C11 \\sim C26 \\sim C15 \\sim C19 \\sim C24 \\sim
C12 \\sim C0AA \\sim C9 \\sim O9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(O9) \\sim Ueq, : with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: Br1(0.5) Br2(0.75) Br3(0.75) Br05(0.5)
5.a Free rotating group:
 O010(H01B,H01C), O03D(H03E,H03F), O048(H04X,H04Y)
5.b Secondary CH2 refined with riding coordinates:
 C022(H02A,H02B), C02T(H02C,H02D), C039(H03A,H03B), C043(H04A,H04B), C047(H04C,
 H04D), C04N(H04L,H04M)
5.c Aromatic/amide H refined with riding coordinates:
 C016(H016), C017(H017), C01A(H01A), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01J(H01J), C01O(H01O), C01R(H01R), C01X(H01X), C01Y(H01Y),
 C023(H023), C029(H029), C02A(H02E), C02D(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02K(H02K), C02M(H02M), C02S(H02S), C02V(H02V), C02W(H02W),
 C02Y(H02Y), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C03C(H03C), C03G(H03G), C03I(H03I),
 C03J(H03J), C03L(H03L), C03M(H03M), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03T(H03T), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C041(H041),
 C044(H044), C046(H046), C04B(H04E), C04C(H04F), C04D(H04G), C04E(H04H),
 C04G(H04I), C04H(H04J), C04I(H04S), C04J(H04K), C04Q(H04Q), C04P(H04P),
 C04O(H04O), C48(H48), C04Z(H04Z), C04W(H04W), C04T(H04T), C04U(H04U),
 C05E(H05E), C055(H055), C04V(H04V), C04F(H04R), C05B(H05B), C14(H14), C23(H23),
  C26(H26), C24(H24), C19(H19), C0AA(H0AA), C12(H12)
5.d Tetrahedral OH refined with riding coordinates:
 O013(H013), O04L(H04N), O28(H28)
5.e Naphthalene refined as free rotating group:
 C04Q(C04P,C04K,C04O,C04S,C04A,C48,C057,C04Z,C04W), C05E(C20,C055,C04V,C04X,
 C04M,C04F,C05B,C050,C14), C23(C27,C26,C24,C15,C11,C19,C0AA,C9,C12)
5.f Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00H(H00H), O00L(H00L), O02Q(H02Q), O03B(H03D), O049(H049),
 O051(H051), O30(H30), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.3905 0.3383 0.7273 0.0781(3) Uani 1 1 d . . . . .
Br02 Br 0.3181 -0.0001 0.7973 0.0843(3) Uani 1 1 d . . . . .
Br00 Br -0.0221 0.4169 0.8086 0.2078(13) Uani 1 1 d . . . . .
Br1 Br -0.0122 0.2295 1.0195 0.180(2) Uani 0.5 1 d . . . . .
Br2 Br 0.4459 -0.2319 0.7630 0.1916(13) Uani 0.75 1 d . . . . .
Br3 Br 0.3740 -0.1536 0.9015 0.254(2) Uani 0.75 1 d . . . . .
Br4 Br 0.5000 0.5000 0.5000 0.363(4) Uani 1 2 d S T P . .
O008 O 0.6717 0.2316 0.6346 0.0622(14) Uani 1 1 d . . . . .
O009 O 0.2549 0.1228 0.9137 0.0699(15) Uani 1 1 d . . . . .
N00A N 0.3879 0.0949 0.9427 0.0542(15) Uani 1 1 d . . . . .
O00B O 0.3097 -0.1719 0.4995 0.0704(15) Uani 1 1 d . . . . .
H00B H 0.2468 -0.1862 0.4830 0.106 Uiso 1 1 calc GR . . . .
O00C O -0.2144 0.0404 0.6623 0.0729(16) Uani 1 1 d . . . . .
O00D O 0.3468 0.2121 0.5660 0.0805(18) Uani 1 1 d . . . . .
N00E N 0.1688 -0.0548 0.9341 0.0562(15) Uani 1 1 d . . . . .
O00F O 0.8610 0.3583 0.9381 0.0791(18) Uani 1 1 d . . . . .
N00G N -0.1095 0.0512 0.7435 0.0559(15) Uani 1 1 d . . . . .
O00H O 0.6099 0.3268 0.7465 0.0757(17) Uani 1 1 d . . . . .
H00H H 0.5516 0.3281 0.7413 0.114 Uiso 1 1 calc GR . . . .
O00I O 0.4686 -0.0837 0.6776 0.0822(18) Uani 1 1 d . . . . .
O00J O -0.0062 0.0623 0.8253 0.0812(18) Uani 1 1 d . . . . .
N00K N 0.5086 0.2210 0.5991 0.0577(16) Uani 1 1 d . . . . .
O00L O 0.1036 -0.0264 0.7135 0.0827(19) Uani 1 1 d . . . . .
H00L H 0.1415 -0.0108 0.7470 0.124 Uiso 1 1 calc GR . . . .
N00M N -0.1772 -0.1352 0.7082 0.0597(16) Uani 1 1 d . . . . .
O00N O 0.5951 0.4154 0.8830 0.0828(18) Uani 1 1 d . . . . .
O00O O 0.5173 0.0595 0.9608 0.091(2) Uani 1 1 d . . . . .
N00P N 0.2049 -0.2279 0.6935 0.0704(19) Uani 1 1 d . . . . .
N00Q N 0.7283 0.3870 0.9110 0.0661(18) Uani 1 1 d . . . . .
N00R N 0.3082 -0.0974 0.6338 0.0670(19) Uani 1 1 d . . . . .
O00S O 0.1482 -0.1147 0.5877 0.094(2) Uani 1 1 d . . . . .
O00T O 0.2969 0.4093 0.8681 0.089(2) Uani 1 1 d . . . . .
C00U C 0.4283 0.0937 0.6138 0.0493(16) Uani 1 1 d . . . . .
C00V C 0.5371 0.1313 0.6305 0.0483(16) Uani 1 1 d . . . . .
O00W O 0.1073 0.3773 0.6939 0.097(2) Uani 1 1 d . . . . .
C00X C 0.3885 0.0299 0.6207 0.0496(17) Uani 1 1 d . . . . .
C00Y C 0.4748 0.0181 0.4890 0.0520(18) Uani 1 1 d . . . . .
C00Z C 0.5801 0.1976 0.6225 0.0533(18) Uani 1 1 d . . . . .
O010 O -0.1115 0.2426 0.5450 0.098(2) Uani 1 1 d . . . . .
H01B H -0.1030 0.2797 0.5729 0.147 Uiso 1 1 d G . . . .
H01C H -0.0503 0.2428 0.5491 0.147 Uiso 1 1 d G . . . .
N011 N 0.2007 0.3952 0.7824 0.073(2) Uani 1 1 d . . . . .
C012 C 0.4558 0.0051 0.6455 0.0506(17) Uani 1 1 d . . . . .
O013 O 0.0793 0.2268 0.5623 0.098(2) Uani 1 1 d . . . . .
H013 H 0.0524 0.2076 0.5269 0.147 Uiso 1 1 calc R . . . .
C014 C 0.5229 0.2070 0.9225 0.0530(17) Uani 1 1 d . . . . .
C015 C 0.0560 -0.1342 0.8353 0.0507(17) Uani 1 1 d . . . . .
C016 C -0.0253 -0.1395 0.7940 0.0498(16) Uani 1 1 d . . . . .
H016 H -0.0718 -0.1198 0.8048 0.060 Uiso 1 1 calc R . . . .
C017 C 0.6006 0.1050 0.6537 0.0509(17) Uani 1 1 d . . . . .
H017 H 0.6729 0.1301 0.6645 0.061 Uiso 1 1 calc R . . . .
C018 C -0.0387 -0.1737 0.7370 0.0544(18) Uani 1 1 d . . . . .
C019 C -0.0754 0.1498 0.7121 0.0559(18) Uani 1 1 d . . . . .
C01A C -0.1245 -0.0675 0.7178 0.0539(18) Uani 1 1 d . . . . .
H01A H -0.0576 -0.0525 0.7136 0.065 Uiso 1 1 calc R . . . .
C01B C 0.5890 0.2656 0.9174 0.0555(18) Uani 1 1 d . . . . .
C01C C 0.0104 0.1905 0.7606 0.0564(19) Uani 1 1 d . . . . .
C01D C 0.1235 -0.1626 0.8193 0.0518(17) Uani 1 1 d . . . . .
H01D H 0.1791 -0.1590 0.8476 0.062 Uiso 1 1 calc R . . . .
C01E C 0.5119 0.1636 0.7712 0.062(2) Uani 1 1 d . . . . .
H01E H 0.4481 0.1291 0.7676 0.074 Uiso 1 1 calc R . . . .
C01F C 0.5616 0.0432 0.6617 0.0544(18) Uani 1 1 d . . . . .
H01F H 0.6071 0.0264 0.6782 0.065 Uiso 1 1 calc R . . . .
C01G C 0.2304 -0.0056 0.9199 0.0541(18) Uani 1 1 d . . . . .
H01G H 0.2088 -0.0036 0.8837 0.065 Uiso 1 1 calc R . . . .
C01H C 0.5616 0.1641 0.9427 0.0552(18) Uani 1 1 d . . . . .
C01I C -0.1392 0.0784 0.7026 0.060(2) Uani 1 1 d . . . . .
C01J C 0.4678 -0.0830 0.5138 0.0579(19) Uani 1 1 d . . . . .
H01J H 0.5022 -0.1073 0.5286 0.070 Uiso 1 1 calc R . . . .
C01K C 0.6071 0.2704 0.7610 0.064(2) Uani 1 1 d . . . . .
C01L C 0.1289 0.1360 0.6564 0.063(2) Uani 1 1 d . . . . .
N01M N 0.5535 0.3968 0.6040 0.082(2) Uani 1 1 d . . . . .
C01N C 0.3242 0.0416 0.9573 0.0566(18) Uani 1 1 d . . . . .
C01O C 0.1143 0.2052 0.8519 0.063(2) Uani 1 1 d . . . . .
H01O H 0.1287 0.1879 0.8808 0.076 Uiso 1 1 calc R . . . .
C01P C 0.4013 0.1861 0.5832 0.062(2) Uani 1 1 d . . . . .
C01Q C 0.1559 0.2993 0.8176 0.0589(19) Uani 1 1 d . . . . .
C01R C 0.5130 0.2198 0.7560 0.0591(19) Uani 1 1 d . . . . .
H01R H 0.4506 0.2237 0.7424 0.071 Uiso 1 1 calc R . . . .
C01S C 0.2824 -0.0087 0.6022 0.061(2) Uani 1 1 d . . . . .
C01T C 0.0345 0.1629 0.8027 0.0563(18) Uani 1 1 d . . . . .
C01U C 0.5522 0.3093 0.8988 0.0599(19) Uani 1 1 d . . . . .
N01V N 0.4236 0.5560 0.8123 0.099(3) Uani 1 1 d . . . . .
C01W C 0.3615 -0.1105 0.4948 0.061(2) Uani 1 1 d . . . . .
C01X C 0.3661 -0.0122 0.4693 0.061(2) Uani 1 1 d . . . . .
H01X H 0.3309 0.0113 0.4540 0.073 Uiso 1 1 calc R . . . .
C01Y C 0.6973 0.2651 0.7805 0.070(2) Uani 1 1 d . . . . .
H01Y H 0.7604 0.2997 0.7834 0.084 Uiso 1 1 calc R . . . .
C01Z C 0.4171 0.1916 0.9089 0.0587(19) Uani 1 1 d . . . . .
C020 C 0.1113 -0.1963 0.7628 0.0547(18) Uani 1 1 d . . . . .
C021 C -0.1669 -0.0204 0.7334 0.060(2) Uani 1 1 d . . . . .
C022 C 0.0631 -0.1019 0.8963 0.0586(19) Uani 1 1 d . . . . .
H02A H 0.0196 -0.0751 0.8989 0.070 Uiso 1 1 calc R . . . .
H02B H 0.0349 -0.1396 0.9102 0.070 Uiso 1 1 calc R . . . .
C023 C 0.0305 -0.2014 0.7219 0.059(2) Uani 1 1 d . . . . .
H023 H 0.0222 -0.2242 0.6829 0.071 Uiso 1 1 calc R . . . .
C024 C 0.3610 0.1190 0.5896 0.0563(19) Uani 1 1 d . . . . .
C025 C 0.6223 0.3739 0.8964 0.068(2) Uani 1 1 d . . . . .
C026 C 0.4916 0.1028 0.9490 0.064(2) Uani 1 1 d . . . . .
C027 C 0.7701 0.3439 0.9280 0.065(2) Uani 1 1 d . . . . .
C028 C 0.0730 0.2585 0.7686 0.0573(18) Uani 1 1 d . . . . .
C029 C 0.1991 -0.0605 0.9849 0.063(2) Uani 1 1 d . . . . .
H029 H 0.1554 -0.0958 0.9944 0.076 Uiso 1 1 calc R . . . .
C02A C 0.1999 0.1464 0.7076 0.064(2) Uani 1 1 d . . . . .
H02E H 0.2541 0.1911 0.7286 0.077 Uiso 1 1 calc R . . . .
C02B C 0.6033 0.1571 0.7918 0.064(2) Uani 1 1 d . . . . .
C02C C 0.4159 -0.0610 0.6546 0.063(2) Uani 1 1 d . . . . .
C02D C 0.3107 -0.0751 0.4720 0.0574(19) Uani 1 1 d . . . . .
H02F H 0.2378 -0.0947 0.4584 0.069 Uiso 1 1 calc R . . . .
C02E C 0.1117 0.0273 0.6957 0.069(2) Uani 1 1 d . . . . .
C02F C 0.3453 0.1349 0.9206 0.0585(19) Uani 1 1 d . . . . .
C02G C 0.2558 0.0808 0.5728 0.068(2) Uani 1 1 d . . . . .
H02G H 0.2104 0.0985 0.5576 0.081 Uiso 1 1 calc R . . . .
C02H C 0.6653 0.1799 0.9565 0.063(2) Uani 1 1 d . . . . .
H02H H 0.6911 0.1507 0.9697 0.076 Uiso 1 1 calc R . . . .
C02I C 0.2465 -0.1665 0.6888 0.065(2) Uani 1 1 d . . . . .
H02I H 0.2618 -0.1243 0.7194 0.078 Uiso 1 1 calc R . . . .
C02J C 0.6977 0.2812 0.9326 0.061(2) Uani 1 1 d . . . . .
C02K C 0.0412 0.0161 0.6479 0.070(2) Uani 1 1 d . . . . .
H02K H -0.0137 -0.0286 0.6284 0.084 Uiso 1 1 calc R . . . .
C02L C -0.0249 0.0901 0.7933 0.061(2) Uani 1 1 d . . . . .
C02M C 0.1750 0.2747 0.8593 0.063(2) Uani 1 1 d . . . . .
H02M H 0.2292 0.3042 0.8935 0.075 Uiso 1 1 calc R . . . .
C02N C 0.2389 -0.0766 0.6069 0.071(2) Uani 1 1 d . . . . .
N02O N 0.8472 0.5159 0.8531 0.098(3) Uani 1 1 d . . . . .
C02P C 0.0471 0.0691 0.6263 0.065(2) Uani 1 1 d . . . . .
O02Q O 0.6940 0.0448 0.8502 0.132(4) Uani 1 1 d . . . . .
H02Q H 0.6432 0.0073 0.8300 0.198 Uiso 1 1 calc GR . . . .
C02R C 0.0487 0.2837 0.7260 0.066(2) Uani 1 1 d . . . . .
C02S C 0.5232 0.3393 0.6152 0.074(3) Uani 1 1 d . . . . .
H02S H 0.4840 0.3356 0.6409 0.088 Uiso 1 1 calc R . . . .
C02T C -0.1280 -0.1847 0.6904 0.065(2) Uani 1 1 d . . . . .
H02C H -0.1041 -0.1792 0.6577 0.078 Uiso 1 1 calc R . . . .
H02D H -0.1799 -0.2331 0.6775 0.078 Uiso 1 1 calc R . . . .
C02U C 0.6971 0.2087 0.7965 0.073(2) Uani 1 1 d . . . . .
C02V C 0.7324 0.2385 0.9513 0.062(2) Uani 1 1 d . . . . .
H02V H 0.8038 0.2488 0.9610 0.075 Uiso 1 1 calc R . . . .
C02W C 0.3806 0.2330 0.8876 0.071(2) Uani 1 1 d . . . . .
H02W H 0.3088 0.2210 0.8759 0.085 Uiso 1 1 calc R . . . .
C02X C 0.2241 0.3718 0.8265 0.071(2) Uani 1 1 d . . . . .
C02Y C 0.2168 0.0168 0.5780 0.070(2) Uani 1 1 d . . . . .
H02Y H 0.1447 -0.0100 0.5650 0.084 Uiso 1 1 calc R . . . .
C02Z C 0.0266 0.0295 0.9940 0.068(2) Uani 1 1 d . . . . .
C030 C 0.1396 0.1892 0.6346 0.067(2) Uani 1 1 d . . . . .
H030 H 0.1945 0.2338 0.6545 0.081 Uiso 1 1 calc R . . . .
C031 C -0.0973 0.1777 0.6730 0.067(2) Uani 1 1 d . . . . .
H031 H -0.1560 0.1505 0.6406 0.080 Uiso 1 1 calc R . . . .
C032 C 0.4477 0.2918 0.8831 0.073(2) Uani 1 1 d . . . . .
H032 H 0.4215 0.3203 0.8690 0.087 Uiso 1 1 calc R . . . .
C033 C 0.6029 0.1004 0.8090 0.076(3) Uani 1 1 d . . . . .
H033 H 0.5391 0.0651 0.8045 0.091 Uiso 1 1 calc R . . . .
C034 C 0.2943 -0.0141 1.0221 0.074(2) Uani 1 1 d . . . . .
H034 H 0.3171 -0.0182 1.0573 0.089 Uiso 1 1 calc R . . . .
C035 C 0.1918 0.0938 0.7269 0.068(2) Uani 1 1 d . . . . .
H035 H 0.2397 0.1019 0.7610 0.081 Uiso 1 1 calc R . . . .
C036 C -0.2654 -0.0430 0.7399 0.077(3) Uani 1 1 d . . . . .
H036 H -0.2964 -0.0112 0.7508 0.092 Uiso 1 1 calc R . . . .
C037 C -0.0094 0.1112 0.5556 0.080(3) Uani 1 1 d . . . . .
H037 H -0.0560 0.1032 0.5210 0.095 Uiso 1 1 calc R . . . .
C038 C 0.0714 0.1767 0.5850 0.072(2) Uani 1 1 d . . . . .
C039 C 0.1853 -0.2279 0.7486 0.074(2) Uani 1 1 d . . . . .
H03A H 0.1580 -0.2765 0.7466 0.089 Uiso 1 1 calc R . . . .
H03B H 0.2512 -0.2017 0.7794 0.089 Uiso 1 1 calc R . . . .
C03A C 0.5486 0.2845 0.5897 0.068(2) Uani 1 1 d . . . . .
O03B O -0.2447 -0.0923 0.8699 0.134(3) Uani 1 1 d . . . . .
H03D H -0.2710 -0.1347 0.8648 0.201 Uiso 1 1 calc GR . . . .
C03C C 0.3558 0.0374 1.0091 0.068(2) Uani 1 1 d . . . . .
H03C H 0.4202 0.0703 1.0356 0.081 Uiso 1 1 calc R . . . .
O03D O 0.2583 0.3353 0.6092 0.143(4) Uani 1 1 d . . . . .
H03E H 0.2910 0.3340 0.6402 0.214 Uiso 1 1 d G . . . .
H03F H 0.1937 0.3155 0.6063 0.214 Uiso 1 1 d G . . . .
C03E C 0.7982 0.4485 0.9075 0.071(2) Uani 1 1 d . . . . .
C03F C 0.1184 0.3553 0.7309 0.081(3) Uani 1 1 d . . . . .
C03G C 0.6096 0.2919 0.5541 0.074(3) Uani 1 1 d . . . . .
H03G H 0.6275 0.2548 0.5359 0.089 Uiso 1 1 calc R . . . .
C03H C 0.5805 0.4871 0.6962 0.087(3) Uani 1 1 d . . . . .
C03I C -0.0229 0.0588 0.5752 0.077(3) Uani 1 1 d . . . . .
H03I H -0.0793 0.0150 0.5547 0.092 Uiso 1 1 calc R . . . .
C03J C -0.0360 0.2445 0.6795 0.072(2) Uani 1 1 d . . . . .
H03J H -0.0526 0.2631 0.6520 0.087 Uiso 1 1 calc R . . . .
C03L C 0.6732 0.4882 0.7175 0.097(4) Uani 1 1 d . . . . .
H03L H 0.7042 0.4675 0.6921 0.116 Uiso 1 1 calc R . . . .
C03M C 0.7852 0.1489 0.8364 0.103(4) Uani 1 1 d . . . . .
H03M H 0.8475 0.1466 0.8528 0.124 Uiso 1 1 calc R . . . .
C03N C 0.6895 0.0960 0.8311 0.097(4) Uani 1 1 d . . . . .
C03O C 0.2670 -0.1651 0.6393 0.076(3) Uani 1 1 d . . . . .
C03Q C -0.2695 -0.1583 0.7138 0.074(3) Uani 1 1 d . . . . .
H03Q H -0.3054 -0.2062 0.7069 0.088 Uiso 1 1 calc R . . . .
C03R C -0.3139 -0.1099 0.7304 0.088(3) Uani 1 1 d . . . . .
H03R H -0.3805 -0.1258 0.7349 0.106 Uiso 1 1 calc R . . . .
C03S C 0.7860 0.4564 0.8571 0.081(3) Uani 1 1 d . . . . .
H03S H 0.7342 0.4202 0.8243 0.098 Uiso 1 1 calc R . . . .
C03T C 0.7893 0.2017 0.8189 0.090(3) Uani 1 1 d . . . . .
H03T H 0.8539 0.2346 0.8216 0.108 Uiso 1 1 calc R . . . .
C03U C 0.2635 0.4648 0.7896 0.089(3) Uani 1 1 d . . . . .
C03V C 0.5827 0.5463 0.7914 0.093(4) Uani 1 1 d . . . . .
C03W C 0.3666 0.4875 0.8046 0.093(3) Uani 1 1 d . . . . .
H03W H 0.3992 0.4575 0.8097 0.111 Uiso 1 1 calc R . . . .
C03X C 0.5345 0.5159 0.7328 0.094(4) Uani 1 1 d . . . . .
H03X H 0.4690 0.5152 0.7181 0.112 Uiso 1 1 calc R . . . .
C03Y C 0.6764 0.5484 0.8121 0.100(4) Uani 1 1 d . . . . .
H03Y H 0.7103 0.5702 0.8518 0.120 Uiso 1 1 calc R . . . .
C03Z C 0.6432 0.3525 0.5458 0.089(3) Uani 1 1 d . . . . .
H03Z H 0.6869 0.3589 0.5226 0.107 Uiso 1 1 calc R . . . .
C040 C -0.1570 -0.0589 0.9152 0.095(4) Uani 1 1 d . . . . .
C041 C 0.1843 -0.2874 0.6514 0.104(4) Uani 1 1 d . . . . .
H041 H 0.1576 -0.3303 0.6566 0.125 Uiso 1 1 calc R . . . .
C042 C 0.7252 0.5184 0.7751 0.093(3) Uani 1 1 d . . . . .
C043 C 0.5245 0.4538 0.6326 0.096(4) Uani 1 1 d . . . . .
H04A H 0.4494 0.4349 0.6264 0.115 Uiso 1 1 calc R . . . .
H04B H 0.5417 0.4897 0.6158 0.115 Uiso 1 1 calc R . . . .
C044 C 0.8777 0.5000 0.9548 0.094(3) Uani 1 1 d . . . . .
H044 H 0.8897 0.4949 0.9903 0.113 Uiso 1 1 calc R . . . .
C046 C -0.1308 -0.0795 0.9612 0.103(4) Uani 1 1 d . . . . .
H046 H -0.1742 -0.1209 0.9640 0.124 Uiso 1 1 calc R . . . .
C047 C 0.5370 0.5817 0.8339 0.112(5) Uani 1 1 d . . . . .
H04C H 0.5553 0.5737 0.8693 0.134 Uiso 1 1 calc R . . . .
H04D H 0.5679 0.6327 0.8432 0.134 Uiso 1 1 calc R . . . .
O048 O 0.4974 -0.0579 0.8289 0.182(6) Uani 1 1 d . . . . .
H04X H 0.4558 -0.0969 0.8291 0.273 Uiso 1 1 d G . . . .
H04Y H 0.4982 -0.0231 0.8562 0.273 Uiso 1 1 d G . . . .
O049 O 0.6362 0.7641 0.8443 0.211(6) Uani 1 1 d D U . . .
H049 H 0.5875 0.7639 0.8210 0.317 Uiso 1 1 calc GR . . . .
C04B C 0.9399 0.5602 0.9481 0.107(4) Uani 1 1 d . . . . .
H04E H 0.9943 0.5966 0.9797 0.128 Uiso 1 1 calc R . . . .
C04C C 0.3835 0.5991 0.8054 0.139(7) Uani 1 1 d . . . . .
H04F H 0.4261 0.6457 0.8119 0.167 Uiso 1 1 calc R . . . .
C04D C 0.6140 0.4056 0.5712 0.092(3) Uani 1 1 d . . . . .
H04G H 0.6373 0.4480 0.5651 0.110 Uiso 1 1 calc R . . . .
C04E C 0.2145 0.5091 0.7821 0.117(4) Uani 1 1 d . . . . .
H04H H 0.1420 0.4941 0.7729 0.141 Uiso 1 1 calc R . . . .
C04G C 0.9232 0.5666 0.8981 0.118(5) Uani 1 1 d . . . . .
H04I H 0.9656 0.6076 0.8943 0.142 Uiso 1 1 calc R . . . .
C04H C 0.2790 0.5765 0.7888 0.127(5) Uani 1 1 d . . . . .
H04J H 0.2493 0.6071 0.7817 0.152 Uiso 1 1 calc R . . . .
C04I C -0.0046 0.0429 0.9492 0.110(4) Uani 1 1 d . . . . .
H04S H 0.0371 0.0826 0.9436 0.132 Uiso 1 1 calc R . . . .
C04J C 0.2463 -0.2254 0.5960 0.128(6) Uani 1 1 d . . . . .
H04K H 0.2630 -0.2248 0.5621 0.154 Uiso 1 1 calc R . . . .
O04L O 0.1231 0.1413 0.4575 0.226(7) Uani 1 1 d D U . . .
H04N H 0.1305 0.1195 0.4787 0.339 Uiso 1 1 calc R . . . .
C04N C 0.8278 0.5209 0.7960 0.124(5) Uani 1 1 d . . . . .
H04L H 0.8798 0.5651 0.7982 0.148 Uiso 1 1 calc R . . . .
H04M H 0.8357 0.4819 0.7686 0.148 Uiso 1 1 calc R . . . .
C04Q C 0.8464 0.7110 0.8167 0.136(4) Uani 1 1 d . U . . .
H04Q H 0.9107 0.7152 0.8376 0.163 Uiso 1 1 calc R . . . .
C04P C 0.7871 0.7386 0.8448 0.133(4) Uani 1 1 d G U . . .
H04P H 0.8108 0.7616 0.8850 0.159 Uiso 1 1 calc R . . . .
C04K C 0.6930 0.7324 0.8143 0.146(4) Uani 1 1 d DG U . . .
C04O C 0.6582 0.6987 0.7555 0.145(4) Uani 1 1 d G U . . .
H04O H 0.5939 0.6945 0.7346 0.174 Uiso 1 1 calc R . . . .
C04S C 0.7176 0.6712 0.7274 0.138(4) Uani 1 1 d G U . . .
C04A C 0.8117 0.6773 0.7580 0.130(4) Uani 1 1 d G U . . .
C48 C 0.8710 0.6498 0.7299 0.158(4) Uani 1 1 d G U . . .
H48 H 0.9353 0.6540 0.7508 0.189 Uiso 1 1 calc R . . . .
C057 C 0.8363 0.6161 0.6711 0.165(5) Uani 1 1 d G U . . .
C04Z C 0.7422 0.6100 0.6406 0.175(5) Uani 1 1 d G U . . .
H04Z H 0.7185 0.5870 0.6004 0.211 Uiso 1 1 calc R . . . .
C04W C 0.6829 0.6375 0.6687 0.163(5) Uani 1 1 d G U . . .
H04W H 0.6186 0.6333 0.6478 0.196 Uiso 1 1 calc R . . . .
C04T C -0.0931 0.0008 0.9132 0.119(5) Uani 1 1 d . . . . .
H04T H -0.1157 0.0129 0.8822 0.142 Uiso 1 1 calc R . . . .
C04U C 0.2004 -0.2876 0.6026 0.149(7) Uani 1 1 d . . . . .
H04U H 0.1804 -0.3306 0.5719 0.178 Uiso 1 1 calc R . . . .
O051 O 0.8981 0.5915 0.6448 0.222(6) Uani 1 1 d . U . . .
H051 H 0.8819 0.5869 0.6106 0.333 Uiso 1 1 calc GR . . . .
Br05 Br -0.0565 0.2428 1.0542 0.1484(17) Uani 0.5 1 d . . . . .
C05E C 0.4835 0.2203 0.4047 0.158(5) Uani 1 1 d . U . . .
H05E H 0.5069 0.1848 0.3906 0.190 Uiso 1 1 calc R . . . .
C20 C 0.5394 0.2883 0.4105 0.187(5) Uani 1 1 d DG U . . .
C055 C 0.5051 0.3401 0.4311 0.182(5) Uani 1 1 d G U . . .
H055 H 0.5434 0.3866 0.4351 0.219 Uiso 1 1 calc R . . . .
C04V C 0.4148 0.3240 0.4460 0.170(5) Uani 1 1 d G U . . .
H04V H 0.3913 0.3595 0.4601 0.204 Uiso 1 1 calc R . . . .
C04X C 0.3588 0.2560 0.4403 0.143(4) Uani 1 1 d G U . . .
C04M C 0.3931 0.2041 0.4196 0.141(4) Uani 1 1 d G U . . .
C04F C 0.3372 0.1361 0.4138 0.136(4) Uani 1 1 d G U . . .
H04R H 0.3606 0.1007 0.3997 0.163 Uiso 1 1 calc R . . . .
C05B C 0.2468 0.1200 0.4287 0.175(5) Uani 1 1 d G U . . .
H05B H 0.2086 0.0735 0.4248 0.210 Uiso 1 1 calc R . . . .
C050 C 0.2125 0.1719 0.4494 0.190(6) Uani 1 1 d DG U . . .
C14 C 0.2685 0.2399 0.4552 0.184(5) Uani 1 1 d G U . . .
H14 H 0.2450 0.2753 0.4693 0.221 Uiso 1 1 calc R . . . .
O30 O 0.5973 0.2994 0.3757 0.328(10) Uani 1 1 d D U . . .
H30 H 0.6550 0.3319 0.3948 0.492 Uiso 1 1 calc GR . . . .
C23 C 0.6020 0.3155 1.0586 0.223(6) Uani 1 1 d D U . . .
H23 H 0.5985 0.2744 1.0651 0.268 Uiso 1 1 calc R U . . .
C27 C 0.6960 0.3645 1.0628 0.241(6) Uani 1 1 d DG U . . .
C26 C 0.7012 0.4247 1.0534 0.249(6) Uani 1 1 d DG U . . .
H26 H 0.7654 0.4582 1.0563 0.299 Uiso 1 1 calc R U . . .
C24 C 0.6123 0.4359 1.0398 0.237(6) Uani 1 1 d G U . . .
H24 H 0.6158 0.4770 1.0334 0.284 Uiso 1 1 calc R U . . .
C15 C 0.5183 0.3869 1.0356 0.224(5) Uani 1 1 d G U . . .
C11 C 0.5132 0.3267 1.0450 0.212(5) Uani 1 1 d G U . . .
C19 C 0.4192 0.2777 1.0408 0.207(5) Uani 1 1 d G U . . .
H19 H 0.4157 0.2366 1.0472 0.248 Uiso 1 1 calc R U . . .
C0AA C 0.3304 0.2889 1.0272 0.205(6) Uani 1 1 d G U . . .
H0AA H 0.2661 0.2554 1.0243 0.246 Uiso 1 1 calc R U . . .
C9 C 0.3355 0.3491 1.0178 0.231(6) Uani 1 1 d DG U . . .
C12 C 0.4295 0.3981 1.0220 0.218(6) Uani 1 1 d G U . . .
H12 H 0.4330 0.4392 1.0156 0.261 Uiso 1 1 calc R U . . .
O9 O 0.2348 0.3496 1.0065 0.264(7) Uani 1 1 d D U . . .
H9 H 0.2136 0.3495 1.0348 0.396 Uiso 1 1 calc GR U . . .
O28 O 0.7909 0.3575 1.0852 0.367(10) Uani 1 1 d D U . . .
H28 H 0.7779 0.3266 1.0990 0.550 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
Br1 Br05 1.2127 . ?
O008 C00Z 1.2154 . ?
O009 C02F 1.2136 . ?
N00A C01N 1.4237 . ?
N00A C026 1.4249 . ?
N00A C02F 1.4150 . ?
O00B C01W 1.3584 . ?
O00C C01I 1.2081 . ?
O00D C01P 1.2098 . ?
N00E C01G 1.3445 . ?
N00E C022 1.4842 . ?
N00E C029 1.3615 . ?
O00F C027 1.2061 . ?
N00G C01I 1.4258 . ?
N00G C021 1.4297 . ?
N00G C02L 1.4136 . ?
O00H C01K 1.3849 . ?
O00I C02C 1.2021 . ?
O00J C02L 1.2047 . ?
N00K C00Z 1.4163 . ?
N00K C01P 1.4054 . ?
N00K C03A 1.4309 . ?
O00L C02E 1.3622 . ?
N00M C01A 1.3485 . ?
N00M C02T 1.4908 . ?
N00M C03Q 1.3137 . ?
O00N C025 1.2126 . ?
O00O C026 1.2222 . ?
N00P C02I 1.3326 . ?
N00P C039 1.4988 . ?
N00P C041 1.3309 . ?
N00Q C025 1.4204 . ?
N00Q C027 1.4041 . ?
N00Q C03E 1.4327 . ?
N00R C02C 1.4104 . ?
N00R C02N 1.3917 . ?
N00R C03O 1.4648 . ?
O00S C02N 1.2136 . ?
O00T C02X 1.2067 . ?
C00U C00V 1.4284 . ?
C00U C00X 1.4042 . ?
C00U C024 1.4093 . ?
C00V C00Z 1.4718 . ?
C00V C017 1.3743 . ?
O00W C03F 1.1994 . ?
C00X C012 1.4082 . ?
C00X C01S 1.3968 . ?
C00Y C00Y 1.4047 2_656 ?
C00Y C01J 1.4220 2_656 ?
C00Y C01X 1.4161 . ?
N011 C02X 1.4121 . ?
N011 C03F 1.4244 . ?
N011 C03U 1.4318 . ?
C012 C01F 1.3948 . ?
C012 C02C 1.4770 . ?
O013 C038 1.3701 . ?
C014 C01B 1.3854 . ?
C014 C01H 1.4122 . ?
C014 C01Z 1.4080 . ?
C015 C016 1.3886 . ?
C015 C01D 1.3800 . ?
C015 C022 1.4955 . ?
C016 C018 1.3888 . ?
C017 C01F 1.3769 . ?
C018 C023 1.3863 . ?
C018 C02T 1.5020 . ?
C019 C01C 1.4075 . ?
C019 C01I 1.4523 . ?
C019 C031 1.3670 . ?
C01A C021 1.3668 . ?
C01B C01U 1.3948 . ?
C01B C02J 1.4458 . ?
C01C C01T 1.4345 . ?
C01C C028 1.3970 . ?
C01D C020 1.3801 . ?
C01E C01R 1.3923 . ?
C01E C02B 1.4028 . ?
C01G C01N 1.3703 . ?
C01H C026 1.4659 . ?
C01H C02H 1.3759 . ?
C01J C00Y 1.4220 2_656 ?
C01J C01W 1.3857 . ?
C01K C01R 1.3996 . ?
C01K C01Y 1.3666 . ?
C01L C02A 1.4304 . ?
C01L C02P 1.4225 . ?
C01L C030 1.4113 . ?
N01M C02S 1.3272 . ?
N01M C043 1.4813 . ?
N01M C04D 1.3290 . ?
C01N C03C 1.3755 . ?
C01O C01T 1.3772 . ?
C01O C02M 1.4209 . ?
C01P C024 1.4626 . ?
C01Q C028 1.3931 . ?
C01Q C02M 1.3625 . ?
C01Q C02X 1.4913 . ?
C01S C02N 1.4638 . ?
C01S C02Y 1.3939 . ?
C01T C02L 1.4629 . ?
C01U C025 1.4709 . ?
C01U C032 1.3814 . ?
N01V C03W 1.3885 . ?
N01V C047 1.4847 . ?
N01V C04C 1.2961 . ?
C01W C02D 1.4062 . ?
C01X C02D 1.3787 . ?
C01Y C02U 1.4117 . ?
C01Z C02F 1.4806 . ?
C01Z C02W 1.3789 . ?
C020 C023 1.3790 . ?
C020 C039 1.4953 . ?
C021 C036 1.4030 . ?
C024 C02G 1.3853 . ?
C027 C02J 1.4807 . ?
C028 C02R 1.4104 . ?
C029 C034 1.3778 . ?
C02A C035 1.3629 . ?
C02B C02U 1.4099 . ?
C02B C033 1.4359 . ?
C02E C02K 1.3566 . ?
C02E C035 1.4110 . ?
C02G C02Y 1.3853 . ?
C02H C02V 1.3916 . ?
C02I C03O 1.3685 . ?
C02J C02V 1.3608 . ?
C02K C02P 1.4138 . ?
N02O C03S 1.3582 . ?
N02O C04G 1.3377 . ?
N02O C04N 1.4956 . ?
C02P C03I 1.4218 . ?
O02Q C03N 1.3660 . ?
C02R C03F 1.5139 . ?
C02R C03J 1.3664 . ?
C02S C03A 1.3857 . ?
C02U C03T 1.4328 . ?
C02W C032 1.3869 . ?
C02Z C02Z 1.4200 2_557 ?
C02Z C046 1.5397 2_557 ?
C02Z C04I 1.3172 . ?
C030 C038 1.3653 . ?
C031 C03J 1.3807 . ?
C033 C03N 1.3269 . ?
C034 C03C 1.3576 . ?
C036 C03R 1.3241 . ?
C037 C038 1.3968 . ?
C037 C03I 1.3578 . ?
C03A C03G 1.3893 . ?
O03B C040 1.3709 . ?
C03E C03S 1.3520 . ?
C03E C044 1.3914 . ?
C03G C03Z 1.3506 . ?
C03H C03L 1.3452 . ?
C03H C03X 1.3732 . ?
C03H C043 1.5277 . ?
C03L C042 1.3851 . ?
C03M C03N 1.4366 . ?
C03M C03T 1.3461 . ?
C03O C04J 1.3598 . ?
C03Q C03R 1.4142 . ?
C03U C03W 1.3483 . ?
C03U C04E 1.4127 . ?
C03V C03X 1.3984 . ?
C03V C03Y 1.3472 . ?
C03V C047 1.5284 . ?
C03Y C042 1.4215 . ?
C03Z C04D 1.3915 . ?
C040 C046 1.4238 . ?
C040 C04T 1.3529 . ?
C041 C04U 1.3230 . ?
C042 C04N 1.4643 . ?
C044 C04B 1.4094 . ?
C046 C02Z 1.5397 2_557 ?
O049 C04K 1.4293 . ?
C04B C04G 1.3283 . ?
C04C C04H 1.3677 . ?
C04E C04H 1.4030 . ?
C04I C04T 1.2875 . ?
C04J C04U 1.3802 . ?
O04L C050 1.3311 . ?
C04Q C04P 1.3900 . ?
C04Q C04A 1.3900 . ?
C04P C04K 1.3900 . ?
C04K C04O 1.3900 . ?
C04O C04S 1.3900 . ?
C04S C04A 1.3900 . ?
C04S C04W 1.3900 . ?
C04A C48 1.3900 . ?
C48 C057 1.3900 . ?
C057 C04Z 1.3900 . ?
C057 O051 1.3682 . ?
C04Z C04W 1.3900 . ?
C05E C20 1.3900 . ?
C05E C04M 1.3900 . ?
C20 C055 1.3900 . ?
C20 O30 1.3499 . ?
C055 C04V 1.3900 . ?
C04V C04X 1.3900 . ?
C04X C04M 1.3900 . ?
C04X C14 1.3900 . ?
C04M C04F 1.3900 . ?
C04F C05B 1.3900 . ?
C05B C050 1.3900 . ?
C050 C14 1.3900 . ?
C23 C27 1.3900 . ?
C23 C11 1.3900 . ?
C27 C26 1.3900 . ?
C27 O28 1.4666 . ?
C26 C24 1.3900 . ?
C24 C15 1.3900 . ?
C15 C11 1.3900 . ?
C15 C12 1.3900 . ?
C11 C19 1.3900 . ?
C19 C0AA 1.3900 . ?
C0AA C9 1.3900 . ?
C9 C12 1.3900 . ?
C9 O9 1.4391 . ?

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
C01N N00A C026 117.4 . . ?
C02F N00A C01N 119.4 . . ?
C02F N00A C026 123.2 . . ?
C01G N00E C022 120.7 . . ?
C01G N00E C029 121.2 . . ?
C029 N00E C022 118.0 . . ?
C01I N00G C021 118.5 . . ?
C02L N00G C01I 124.2 . . ?
C02L N00G C021 117.3 . . ?
C00Z N00K C03A 117.5 . . ?
C01P N00K C00Z 125.2 . . ?
C01P N00K C03A 117.2 . . ?
C01A N00M C02T 118.1 . . ?
C03Q N00M C01A 122.1 . . ?
C03Q N00M C02T 119.8 . . ?
C02I N00P C039 117.8 . . ?
C041 N00P C02I 121.3 . . ?
C041 N00P C039 120.8 . . ?
C025 N00Q C03E 117.6 . . ?
C027 N00Q C025 125.2 . . ?
C027 N00Q C03E 117.2 . . ?
C02C N00R C03O 115.9 . . ?
C02N N00R C02C 126.4 . . ?
C02N N00R C03O 117.6 . . ?
C00X C00U C00V 119.0 . . ?
C00X C00U C024 119.9 . . ?
C024 C00U C00V 121.1 . . ?
C00U C00V C00Z 119.7 . . ?
C017 C00V C00U 119.6 . . ?
C017 C00V C00Z 120.6 . . ?
C00U C00X C012 119.8 . . ?
C01S C00X C00U 119.3 . . ?
C01S C00X C012 120.9 . . ?
C00Y C00Y C01J 120.5 2_656 2_656 ?
C00Y C00Y C01X 118.4 2_656 . ?
C01X C00Y C01J 121.1 . 2_656 ?
O008 C00Z N00K 120.1 . . ?
O008 C00Z C00V 123.3 . . ?
N00K C00Z C00V 116.5 . . ?
C02X N011 C03F 125.4 . . ?
C02X N011 C03U 118.1 . . ?
C03F N011 C03U 116.5 . . ?
C00X C012 C02C 120.9 . . ?
C01F C012 C00X 119.8 . . ?
C01F C012 C02C 119.3 . . ?
C01B C014 C01H 120.3 . . ?
C01B C014 C01Z 119.3 . . ?
C01Z C014 C01H 120.4 . . ?
C016 C015 C022 118.4 . . ?
C01D C015 C016 119.6 . . ?
C01D C015 C022 121.8 . . ?
C015 C016 C018 120.1 . . ?
C00V C017 C01F 121.4 . . ?
C016 C018 C02T 122.8 . . ?
C023 C018 C016 119.3 . . ?
C023 C018 C02T 117.8 . . ?
C01C C019 C01I 120.6 . . ?
C031 C019 C01C 119.4 . . ?
C031 C019 C01I 120.0 . . ?
N00M C01A C021 120.2 . . ?
C014 C01B C01U 121.0 . . ?
C014 C01B C02J 118.5 . . ?
C01U C01B C02J 120.5 . . ?
C019 C01C C01T 120.6 . . ?
C028 C01C C019 120.2 . . ?
C028 C01C C01T 119.1 . . ?
C015 C01D C020 120.8 . . ?
C01R C01E C02B 121.3 . . ?
C017 C01F C012 120.4 . . ?
N00E C01G C01N 120.2 . . ?
C014 C01H C026 120.1 . . ?
C02H C01H C014 120.1 . . ?
C02H C01H C026 119.8 . . ?
O00C C01I N00G 118.0 . . ?
O00C C01I C019 124.7 . . ?
N00G C01I C019 117.3 . . ?
C01W C01J C00Y 119.6 . 2_656 ?
O00H C01K C01R 120.2 . . ?
C01Y C01K O00H 119.1 . . ?
C01Y C01K C01R 120.8 . . ?
C02P C01L C02A 118.2 . . ?
C030 C01L C02A 122.0 . . ?
C030 C01L C02P 119.8 . . ?
C02S N01M C043 118.0 . . ?
C02S N01M C04D 121.5 . . ?
C04D N01M C043 120.3 . . ?
C01G C01N N00A 120.0 . . ?
C01G C01N C03C 119.5 . . ?
C03C C01N N00A 120.5 . . ?
C01T C01O C02M 119.7 . . ?
O00D C01P N00K 120.1 . . ?
O00D C01P C024 123.1 . . ?
N00K C01P C024 116.9 . . ?
C028 C01Q C02X 120.7 . . ?
C02M C01Q C028 120.8 . . ?
C02M C01Q C02X 118.4 . . ?
C01E C01R C01K 119.3 . . ?
C00X C01S C02N 120.6 . . ?
C02Y C01S C00X 120.1 . . ?
C02Y C01S C02N 119.3 . . ?
C01C C01T C02L 120.1 . . ?
C01O C01T C01C 119.7 . . ?
C01O C01T C02L 120.2 . . ?
C01B C01U C025 121.4 . . ?
C032 C01U C01B 119.0 . . ?
C032 C01U C025 119.6 . . ?
C03W N01V C047 116.9 . . ?
C04C N01V C03W 123.9 . . ?
C04C N01V C047 119.1 . . ?
O00B C01W C01J 117.7 . . ?
O00B C01W C02D 122.1 . . ?
C01J C01W C02D 120.2 . . ?
C02D C01X C00Y 121.1 . . ?
C01K C01Y C02U 120.4 . . ?
C014 C01Z C02F 121.2 . . ?
C02W C01Z C014 119.4 . . ?
C02W C01Z C02F 119.4 . . ?
C01D C020 C039 117.9 . . ?
C023 C020 C01D 119.4 . . ?
C023 C020 C039 122.6 . . ?
C01A C021 N00G 119.2 . . ?
C01A C021 C036 119.3 . . ?
C036 C021 N00G 121.5 . . ?
N00E C022 C015 114.5 . . ?
C020 C023 C018 120.8 . . ?
C00U C024 C01P 120.4 . . ?
C02G C024 C00U 119.9 . . ?
C02G C024 C01P 119.7 . . ?
O00N C025 N00Q 119.4 . . ?
O00N C025 C01U 124.3 . . ?
N00Q C025 C01U 116.3 . . ?
N00A C026 C01H 117.6 . . ?
O00O C026 N00A 118.4 . . ?
O00O C026 C01H 124.1 . . ?
O00F C027 N00Q 120.5 . . ?
O00F C027 C02J 122.7 . . ?
N00Q C027 C02J 116.9 . . ?
C01C C028 C02R 117.9 . . ?
C01Q C028 C01C 120.0 . . ?
C01Q C028 C02R 122.1 . . ?
N00E C029 C034 118.8 . . ?
C035 C02A C01L 121.6 . . ?
C01E C02B C02U 118.4 . . ?
C01E C02B C033 121.6 . . ?
C02U C02B C033 120.0 . . ?
O00I C02C N00R 120.8 . . ?
O00I C02C C012 124.4 . . ?
N00R C02C C012 114.7 . . ?
C01X C02D C01W 120.3 . . ?
O00L C02E C035 120.4 . . ?
C02K C02E O00L 119.0 . . ?
C02K C02E C035 120.6 . . ?
O009 C02F N00A 119.5 . . ?
O009 C02F C01Z 124.0 . . ?
N00A C02F C01Z 116.4 . . ?
C02Y C02G C024 120.2 . . ?
C01H C02H C02V 120.1 . . ?
N00P C02I C03O 118.9 . . ?
C01B C02J C027 119.6 . . ?
C02V C02J C01B 119.8 . . ?
C02V C02J C027 120.6 . . ?
C02E C02K C02P 121.7 . . ?
N00G C02L C01T 116.9 . . ?
O00J C02L N00G 119.1 . . ?
O00J C02L C01T 124.0 . . ?
C01Q C02M C01O 120.4 . . ?
N00R C02N C01S 116.3 . . ?
O00S C02N N00R 120.2 . . ?
O00S C02N C01S 123.4 . . ?
C03S N02O C04N 117.1 . . ?
C04G N02O C03S 121.0 . . ?
C04G N02O C04N 121.8 . . ?
C02K C02P C01L 118.4 . . ?
C02K C02P C03I 123.5 . . ?
C03I C02P C01L 118.0 . . ?
C028 C02R C03F 119.7 . . ?
C03J C02R C028 121.5 . . ?
C03J C02R C03F 118.8 . . ?
N01M C02S C03A 120.3 . . ?
N00M C02T C018 112.9 . . ?
C01Y C02U C03T 122.9 . . ?
C02B C02U C01Y 119.8 . . ?
C02B C02U C03T 117.3 . . ?
C02J C02V C02H 121.2 . . ?
C01Z C02W C032 120.7 . . ?
O00T C02X N011 120.2 . . ?
O00T C02X C01Q 123.4 . . ?
N011 C02X C01Q 116.3 . . ?
C02G C02Y C01S 120.5 . . ?
C02Z C02Z C046 114.0 2_557 2_557 ?
C04I C02Z C02Z 126.1 . 2_557 ?
C04I C02Z C046 119.9 . 2_557 ?
C038 C030 C01L 120.3 . . ?
C019 C031 C03J 121.5 . . ?
C01U C032 C02W 120.5 . . ?
C03N C033 C02B 121.6 . . ?
C03C C034 C029 120.6 . . ?
C02A C035 C02E 119.4 . . ?
C03R C036 C021 118.3 . . ?
C03I C037 C038 121.6 . . ?
O013 C038 C037 117.9 . . ?
C030 C038 O013 122.1 . . ?
C030 C038 C037 120.0 . . ?
C020 C039 N00P 113.4 . . ?
C02S C03A N00K 119.3 . . ?
C02S C03A C03G 119.1 . . ?
C03G C03A N00K 121.6 . . ?
C034 C03C C01N 119.6 . . ?
C03S C03E N00Q 119.0 . . ?
C03S C03E C044 119.6 . . ?
C044 C03E N00Q 121.5 . . ?
O00W C03F N011 121.5 . . ?
O00W C03F C02R 122.9 . . ?
N011 C03F C02R 115.6 . . ?
C03Z C03G C03A 118.9 . . ?
C03L C03H C03X 119.0 . . ?
C03L C03H C043 121.9 . . ?
C03X C03H C043 119.1 . . ?
C037 C03I C02P 120.3 . . ?
C02R C03J C031 119.4 . . ?
C03H C03L C042 122.6 . . ?
C03T C03M C03N 122.1 . . ?
O02Q C03N C03M 117.3 . . ?
C033 C03N O02Q 124.2 . . ?
C033 C03N C03M 118.5 . . ?
C02I C03O N00R 118.3 . . ?
C04J C03O N00R 121.2 . . ?
C04J C03O C02I 120.4 . . ?
N00M C03Q C03R 118.2 . . ?
C036 C03R C03Q 121.8 . . ?
C03E C03S N02O 120.5 . . ?
C03M C03T C02U 120.5 . . ?
C03W C03U N011 120.5 . . ?
C03W C03U C04E 121.4 . . ?
C04E C03U N011 118.1 . . ?
C03X C03V C047 123.2 . . ?
C03Y C03V C03X 119.4 . . ?
C03Y C03V C047 117.3 . . ?
C03U C03W N01V 117.9 . . ?
C03H C03X C03V 121.0 . . ?
C03V C03Y C042 120.5 . . ?
C03G C03Z C04D 120.2 . . ?
O03B C040 C046 127.7 . . ?
C04T C040 O03B 111.7 . . ?
C04T C040 C046 120.5 . . ?
C04U C041 N00P 120.9 . . ?
C03L C042 C03Y 117.5 . . ?
C03L C042 C04N 120.5 . . ?
C03Y C042 C04N 122.0 . . ?
N01M C043 C03H 111.1 . . ?
C03E C044 C04B 117.6 . . ?
C040 C046 C02Z 114.7 . 2_557 ?
N01V C047 C03V 113.1 . . ?
C04G C04B C044 120.7 . . ?
N01V C04C C04H 119.1 . . ?
N01M C04D C03Z 119.9 . . ?
C04H C04E C03U 116.1 . . ?
C04B C04G N02O 120.5 . . ?
C04C C04H C04E 121.5 . . ?
C04T C04I C02Z 118.4 . . ?
C03O C04J C04U 118.1 . . ?
C042 C04N N02O 112.5 . . ?
C04P C04Q C04A 120.0 . . ?
C04K C04P C04Q 120.0 . . ?
C04P C04K O049 118.4 . . ?
C04O C04K O049 121.5 . . ?
C04O C04K C04P 120.0 . . ?
C04K C04O C04S 120.0 . . ?
C04O C04S C04W 120.0 . . ?
C04A C04S C04O 120.0 . . ?
C04A C04S C04W 120.0 . . ?
C04S C04A C04Q 120.0 . . ?
C04S C04A C48 120.0 . . ?
C48 C04A C04Q 120.0 . . ?
C057 C48 C04A 120.0 . . ?
C04Z C057 C48 120.0 . . ?
O051 C057 C48 118.3 . . ?
O051 C057 C04Z 121.7 . . ?
C057 C04Z C04W 120.0 . . ?
C04Z C04W C04S 120.0 . . ?
C04I C04T C040 126.2 . . ?
C041 C04U C04J 120.1 . . ?
C20 C05E C04M 120.0 . . ?
C055 C20 C05E 120.0 . . ?
O30 C20 C05E 119.3 . . ?
O30 C20 C055 114.8 . . ?
C20 C055 C04V 120.0 . . ?
C04X C04V C055 120.0 . . ?
C04V C04X C14 120.0 . . ?
C04M C04X C04V 120.0 . . ?
C04M C04X C14 120.0 . . ?
C04X C04M C05E 120.0 . . ?
C04F C04M C05E 120.0 . . ?
C04F C04M C04X 120.0 . . ?
C04M C04F C05B 120.0 . . ?
C050 C05B C04F 120.0 . . ?
O04L C050 C05B 107.0 . . ?
O04L C050 C14 132.9 . . ?
C14 C050 C05B 120.0 . . ?
C050 C14 C04X 120.0 . . ?
C27 C23 C11 120.0 . . ?
C23 C27 O28 119.6 . . ?
C26 C27 C23 120.0 . . ?
C26 C27 O28 119.8 . . ?
C24 C26 C27 120.0 . . ?
C26 C24 C15 120.0 . . ?
C24 C15 C11 120.0 . . ?
C24 C15 C12 120.0 . . ?
C11 C15 C12 120.0 . . ?
C15 C11 C23 120.0 . . ?
C19 C11 C23 120.0 . . ?
C19 C11 C15 120.0 . . ?
C11 C19 C0AA 120.0 . . ?
C19 C0AA C9 120.0 . . ?
C0AA C9 O9 109.3 . . ?
C12 C9 C0AA 120.0 . . ?
C12 C9 O9 130.6 . . ?
C9 C12 C15 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 783.1 237.6 ?
2 0.056 0.353 0.918 40.1 6.2 ?
3 -0.056 0.647 0.082 40.1 5.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_200909fs_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2076468'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'11.5(Br), H2 O, C90 H53 N12 O12, C9 H6 Br0.5 O4, 3(C9 H6 O4), C90 H55 N12 O12, C9 H5 O4, C8 H8 O3, O'
_chemical_formula_sum            'C233 H147 Br12 N24 O49'
_chemical_formula_weight         5025.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.620(3)
_cell_length_b                   25.189(3)
_cell_length_c                   26.682(3)
_cell_angle_alpha                99.495(9)
_cell_angle_beta                 108.239(7)
_cell_angle_gamma                105.860(7)
_cell_volume                     12766(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 235487 reflections, Rint = 0.0968
 (86795 with I > 3sig(I), Rint = 0.0790)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5050
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            48401
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.173
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25854
_reflns_number_total             48401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2903
_refine_ls_number_reflns         48401
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.1431
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3051
_refine_ls_wR_factor_ref         0.3198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O50S-C50S
 1.2 with sigma of 0.02
 O53S-C56S
 1.2 with sigma of 0.02
 O52S-C52S
 1.4 with sigma of 0.02
 H51S-H115
 2 with sigma of 0.02
 H12S-H102
 2 with sigma of 0.02
 H22S-H55S_$1
 2 with sigma of 0.01
 C57S-O53S \\sim O53S-C55S
 with sigma of 0.02
 C51S-O50S \\sim O50S-O51S
 with sigma of 0.02
 C53S-O52S \\sim O52S-C51S
 with sigma of 0.02
3. Restrained planarity
 O53S, C55S, C56S, C57S
 with sigma of 0.1
 O50S, O51S, C50S, C51S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O20S \\sim C22S \\sim C27S \\sim C26S \\sim C25S \\sim C24S \\sim C23S \\sim
C28S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O51S \\sim C50S \\sim C51S \\sim C53S \\sim C54S \\sim C55S \\sim C56S \\sim
C57S \\sim C58S: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O50S \\sim O51S \\sim O53S \\sim C50S \\sim C51S \\sim C53S \\sim C54S \\sim
C55S \\sim C56S \\sim C57S \\sim C58S: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O52S \\sim C52S: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C50S \\sim O51S \\sim C58S \\sim C57S \\sim C56S \\sim C55S \\sim C54S \\sim
C53S \\sim C52S \\sim C51S \\sim O52S \\sim O50S \\sim O53S: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O53S) \\sim Ueq, Uanis(O50S) \\sim Ueq, Uanis(C50S) \\sim Ueq,
Uanis(O51S) \\sim Ueq, Uanis(C51S) \\sim Ueq, Uanis(C58S) \\sim Ueq,
Uanis(C52S) \\sim Ueq, Uanis(C53S) \\sim Ueq, Uanis(C57S) \\sim Ueq,
Uanis(O52S) \\sim Ueq, Uanis(C54S) \\sim Ueq, Uanis(C56S) \\sim Ueq,
Uanis(C55S) \\sim Ueq, : with sigma of 0.005 and sigma for terminal atoms of
0.01
5. Others
 Fixed Sof: Br4(0.5) Br6(0.5) Br8(0.5) Br9(0.5) Br10(0.5) Br0A(0.5) Br00(0.5)
 Br11(0.5) Br12(0.5) Br02(0.5) Br13(0.5) Br07(0.5) Br15(0.5)
6.a Free rotating group:
 O00Z(H00A,H00B)
6.b :
 C52S(O51S,C50S,C51S,C53S,C54S,C55S,C56S,C57S,C58S)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C39(H39A,H39B), C64(H64A,H64B), C65(H65A,H65B), C90(H90A,
 H90B), C97(H97A,H97B), C122(H12A,H12B), C129(H12C,H12D), C156(H15A,H15B),
 C157(H15C,H15D), C182(H18A,H18B)
6.d Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C15(H15), C16(H16), C22(H22), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C36(H36), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44),
 C47(H47), C48(H48), C53(H53), C54(H54), C60(H60), C61(H61), C62(H62), C63(H63),
  C66(H66), C67(H67), C68(H68), C70(H70), C73(H73), C74(H74), C79(H79),
 C80(H80), C86(H86), C87(H87), C88(H88), C89(H89), C2S(H2S), C5S(H5S), C6S(H6S),
  C8S(H8S), C11S(H11S), C14S(H14S), C15S(H15S), C17S(H17S), C92(H92), C94(H94),
 C96(H96), C98(H98), C99(H99), C100(H100), C102(H102), C108(H108), C109(H109),
 C115(H115), C116(H116), C118(H118), C119(H119), C120(H120), C121(H121),
 C124(H124), C126(H126), C128(H128), C130(H130), C131(H131), C132(H132),
 C134(H134), C137(H137), C138(H138), C144(H144), C145(H145), C152(H152),
 C153(H153), C154(H154), C155(H155), C158(H158), C159(H159), C160(H160),
 C162(H162), C165(H165), C166(H166), C174(H174), C175(H175), C178(H178),
 C179(H179), C180(H180), C181(H181), C21S(H21S), C27S(H27S), C25S(H25S),
 C24S(H24S), C31S(H31S), C34S(H34S), C35S(H35S), C37S(H37S), C42S(H42A),
 C43S(H43S), C45S(H45S), C51S(H51S), C54S(H54S), C55S(H55S), C57S(H57S)
6.e Fitted hexagon refined as free rotating group:
 C27S(C26S,C25S,C24S,C23S,C28S)
6.f Tetrahedral OH refined with riding coordinates:
 O52S(H52S)
6.g Idealised Me refined as rotating group:
 C47S(H47A,H47B,H47C)
6.h Idealised tetrahedral OH refined as rotating group:
 O3S(H3S), O4S(H4S), O12S(H12S), O13S(H13S), O19(H19), O22S(H22S), O23S(H23S),
 O33S(H33S), O41S(H41S), O42S(H42S), O53S(H53S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.325590 0.942010 0.065490 0.0967(4) Uani 1 1 d . . . . .
Br1 Br 0.705000 0.748070 0.301550 0.1004(4) Uani 1 1 d . . . . .
Br2 Br 1.000000 1.000000 0.500000 0.1788(14) Uani 1 2 d S T P . .
Br3 Br 0.711090 1.218960 0.502250 0.1008(4) Uani 1 1 d . . . . .
Br4 Br 1.024200 1.496760 0.390830 0.1551(15) Uani 0.5 1 d . . . . .
Br5 Br 0.098050 1.245830 0.242830 0.1592(7) Uani 1 1 d . . . . .
Br6 Br 0.276190 1.223490 0.021380 0.1141(9) Uani 0.5 1 d . . . . .
Br7 Br 0.224290 1.169480 0.389050 0.1631(8) Uani 1 1 d . . . . .
Br8 Br 0.026140 0.585940 -0.018940 0.230(3) Uani 0.5 1 d . . . . .
Br9 Br 0.025950 1.041140 0.124980 0.1831(18) Uani 0.5 1 d . . . . .
Br10 Br 0.023240 1.038840 0.201860 0.201(2) Uani 0.5 1 d . . . . .
Br0A Br 0.840640 1.161700 0.287950 0.1867(19) Uani 0.5 1 d . . . . .
Br00 Br 0.857030 1.337420 0.330510 0.247(3) Uani 0.5 1 d . . . A 1
O00Z O 0.755830 1.030640 0.177140 0.094(2) Uani 1 1 d . . . . .
H00A H 0.774180 1.065040 0.199480 0.142 Uiso 1 1 d G . . . .
H00B H 0.729750 1.031480 0.145160 0.142 Uiso 1 1 d G . . . .
O1 O 0.753600 0.609870 0.590630 0.114(3) Uani 1 1 d . . . . .
O2 O 0.781940 0.744750 0.497450 0.112(3) Uani 1 1 d . . . . .
O3 O 0.396260 0.563170 0.502140 0.0780(17) Uani 1 1 d . . . . .
O4 O 0.420950 0.694810 0.405300 0.0784(17) Uani 1 1 d . . . . .
O5 O 0.612720 0.334230 0.228470 0.0855(18) Uani 1 1 d . . . . .
O6 O 0.632430 0.481290 0.148740 0.0902(19) Uani 1 1 d . . . . .
O7 O 0.251220 0.274670 0.147030 0.0792(17) Uani 1 1 d . . . . .
O8 O 0.269950 0.419960 0.066060 0.094(2) Uani 1 1 d . . . . .
O9 O 0.698080 0.554970 0.272940 0.0776(16) Uani 1 1 d . . . . .
O10 O 0.715620 0.682130 0.172400 0.094(2) Uani 1 1 d . . . . .
O11 O 0.336400 0.503000 0.190440 0.0751(16) Uani 1 1 d . . . . .
O12 O 0.360050 0.640900 0.098160 0.0878(19) Uani 1 1 d . . . . .
N1 N 0.791930 0.459660 0.302910 0.098(3) Uani 1 1 d . . . . .
N2 N 0.888580 0.658160 0.303590 0.104(3) Uani 1 1 d . . . . .
N3 N 0.936770 0.667370 0.563540 0.107(3) Uani 1 1 d . . . . .
N4 N 0.623280 0.412340 0.193410 0.080(2) Uani 1 1 d . . . . .
N5 N 0.705370 0.618390 0.221110 0.075(2) Uani 1 1 d . . . . .
N6 N 0.769040 0.680470 0.547160 0.086(2) Uani 1 1 d . . . . .
N7 N 0.408340 0.627210 0.451320 0.0653(17) Uani 1 1 d . . . . .
N8 N 0.262040 0.349440 0.107110 0.075(2) Uani 1 1 d . . . . .
N9 N 0.348710 0.571100 0.142170 0.0708(19) Uani 1 1 d . . . . .
N10 N 0.174110 0.555800 0.139390 0.086(2) Uani 1 1 d . . . . .
N11 N 0.226520 0.538790 0.376550 0.081(2) Uani 1 1 d . . . . .
N12 N 0.092530 0.335820 0.112660 0.090(2) Uani 1 1 d . . . . .
C0AA C 0.639810 0.735610 0.463570 0.084(3) Uani 1 1 d . . . . .
H0AA H 0.669163 0.764031 0.453719 0.101 Uiso 1 1 calc R . . . .
C1 C 0.159050 0.472740 0.283260 0.072(2) Uani 1 1 d . . . . .
C2 C 0.128270 0.418580 0.250000 0.079(3) Uani 1 1 d . . . . .
H2 H 0.126797 0.387389 0.265883 0.095 Uiso 1 1 calc R . . . .
C3 C 0.099030 0.407220 0.193910 0.091(3) Uani 1 1 d . . . . .
C4 C 0.101780 0.453450 0.169380 0.085(3) Uani 1 1 d . . . . .
H4 H 0.080546 0.446797 0.130826 0.102 Uiso 1 1 calc R . . . .
C5 C 0.136420 0.508090 0.203780 0.087(3) Uani 1 1 d . . . . .
C6 C 0.164330 0.517680 0.261250 0.080(3) Uani 1 1 d . . . . .
H6 H 0.186873 0.555782 0.284523 0.096 Uiso 1 1 calc R . . . .
C7 C 0.185770 0.479860 0.342730 0.093(3) Uani 1 1 d . . . . .
H7 H 0.177198 0.448460 0.358099 0.111 Uiso 1 1 calc R . . . .
C8 C 0.194450 0.577280 0.386620 0.091(3) Uani 1 1 d . . . . .
H8 H 0.145188 0.565075 0.371760 0.109 Uiso 1 1 calc R . . . .
C9 C 0.232320 0.633410 0.417920 0.096(3) Uani 1 1 d . . . . .
H9 H 0.208898 0.658853 0.425184 0.115 Uiso 1 1 calc R . . . .
C10 C 0.304700 0.652760 0.438830 0.078(3) Uani 1 1 d . . . . .
H10 H 0.332010 0.691320 0.459534 0.094 Uiso 1 1 calc R . . . .
C11 C 0.334460 0.611960 0.427440 0.065(2) Uani 1 1 d . . . . .
C12 C 0.296500 0.556920 0.397330 0.071(2) Uani 1 1 d . . . . .
H12 H 0.319456 0.530846 0.390803 0.085 Uiso 1 1 calc R . . . .
C13 C 0.435200 0.597480 0.488830 0.068(2) Uani 1 1 d . . . . .
C14 C 0.510160 0.608930 0.507990 0.0575(19) Uani 1 1 d . . . . .
C15 C 0.538130 0.577790 0.540020 0.065(2) Uani 1 1 d . . . . .
H15 H 0.509136 0.548952 0.549728 0.077 Uiso 1 1 calc R . . . .
C16 C 0.610940 0.588780 0.558770 0.067(2) Uani 1 1 d . . . . .
H16 H 0.630458 0.567976 0.582044 0.081 Uiso 1 1 calc R . . . .
C17 C 0.653040 0.628690 0.543830 0.065(2) Uani 1 1 d . . . . .
C18 C 0.729240 0.637240 0.562780 0.088(3) Uani 1 1 d . . . . .
C19 C 0.745310 0.711570 0.512180 0.095(3) Uani 1 1 d . . . . .
C20 C 0.667440 0.703880 0.495930 0.078(3) Uani 1 1 d . . . . .
C22 C 0.570210 0.726050 0.445760 0.074(2) Uani 1 1 d . . . . .
H22 H 0.551256 0.748039 0.423675 0.089 Uiso 1 1 calc R . . . .
C23 C 0.527530 0.684840 0.459610 0.067(2) Uani 1 1 d . . . . .
C24 C 0.555720 0.653630 0.493830 0.0587(19) Uani 1 1 d . . . . .
C25 C 0.624820 0.661690 0.510780 0.065(2) Uani 1 1 d . . . . .
C26 C 0.449770 0.671820 0.436570 0.065(2) Uani 1 1 d . . . . .
C27 C 0.842080 0.689930 0.567990 0.109(4) Uani 1 1 d . . . . .
C28 C 0.869330 0.654730 0.542850 0.089(3) Uani 1 1 d . . . . .
H28 H 0.840345 0.622790 0.511927 0.107 Uiso 1 1 calc R . . . .
C29 C 0.980340 0.711500 0.601670 0.183(9) Uani 1 1 d . . . . .
H29 H 1.028343 0.716725 0.612646 0.220 Uiso 1 1 calc R . . . .
C30 C 0.960200 0.753040 0.628340 0.235(11) Uani 1 1 d . . . . .
H30 H 0.992622 0.786975 0.655765 0.281 Uiso 1 1 calc R . . . .
C31 C 0.886020 0.739510 0.610340 0.223(11) Uani 1 1 d . . . . .
H31 H 0.867305 0.764007 0.627076 0.267 Uiso 1 1 calc R . . . .
C32 C 0.965610 0.627880 0.535920 0.114(4) Uani 1 1 d . . . . .
H32A H 1.016171 0.647680 0.547299 0.137 Uiso 1 1 calc R . . . .
H32B H 0.959138 0.593213 0.549411 0.137 Uiso 1 1 calc R . . . .
C33 C 0.934160 0.609750 0.475810 0.087(3) Uani 1 1 d . . . . .
C34 C 0.944220 0.649660 0.448380 0.098(3) Uani 1 1 d . . . . .
H34 H 0.971407 0.688394 0.468568 0.117 Uiso 1 1 calc R . . . .
C35 C 0.916020 0.635830 0.391490 0.094(3) Uani 1 1 d . . . . .
C36 C 0.875690 0.577070 0.364310 0.087(3) Uani 1 1 d . . . . .
H36 H 0.856325 0.565954 0.325334 0.105 Uiso 1 1 calc R . . . .
C37 C 0.863050 0.535810 0.390430 0.084(3) Uani 1 1 d . . . . .
C38 C 0.894410 0.554090 0.447380 0.082(3) Uani 1 1 d . . . . .
H38 H 0.887856 0.526560 0.467409 0.099 Uiso 1 1 calc R . . . .
C39 C 0.822270 0.475660 0.365160 0.104(3) Uani 1 1 d . . . . .
H39A H 0.783854 0.465389 0.378463 0.125 Uiso 1 1 calc R . . . .
H39B H 0.851885 0.452704 0.377001 0.125 Uiso 1 1 calc R . . . .
C40 C 0.837080 0.458910 0.276740 0.110(4) Uani 1 1 d . . . . .
H40 H 0.885065 0.466409 0.295921 0.132 Uiso 1 1 calc R . . . .
C41 C 0.806330 0.445920 0.218090 0.131(5) Uani 1 1 d . . . . .
H41 H 0.835909 0.447717 0.198065 0.157 Uiso 1 1 calc R . . . .
C42 C 0.740460 0.431900 0.191100 0.121(5) Uani 1 1 d . . . . .
H42 H 0.722248 0.422756 0.152170 0.145 Uiso 1 1 calc R . . . .
C43 C 0.697070 0.430410 0.219590 0.083(3) Uani 1 1 d . . . . .
C44 C 0.722700 0.444400 0.275170 0.084(3) Uani 1 1 d . . . . .
H44 H 0.692392 0.443510 0.294482 0.101 Uiso 1 1 calc R . . . .
C45 C 0.584790 0.362210 0.202570 0.080(3) Uani 1 1 d . . . . .
C46 C 0.507750 0.348940 0.182810 0.073(2) Uani 1 1 d . . . . .
C47 C 0.467240 0.304100 0.194890 0.071(2) Uani 1 1 d . . . . .
H47 H 0.488156 0.281199 0.214399 0.086 Uiso 1 1 calc R . . . .
C48 C 0.396010 0.292120 0.178750 0.069(2) Uani 1 1 d . . . . .
H48 H 0.368867 0.261168 0.187502 0.083 Uiso 1 1 calc R . . . .
C49 C 0.364170 0.324630 0.150150 0.066(2) Uani 1 1 d . . . . .
C50 C 0.290200 0.312720 0.137120 0.073(2) Uani 1 1 d . . . . .
C51 C 0.298480 0.392360 0.091910 0.074(2) Uani 1 1 d . . . . .
C52 C 0.373540 0.403360 0.106890 0.070(2) Uani 1 1 d . . . . .
C53 C 0.415990 0.446180 0.092730 0.088(3) Uani 1 1 d . . . . .
H53 H 0.395076 0.467638 0.071110 0.105 Uiso 1 1 calc R . . . .
C54 C 0.486630 0.458740 0.108610 0.076(2) Uani 1 1 d . . . . .
H54 H 0.513417 0.489005 0.098865 0.091 Uiso 1 1 calc R . . . .
C55 C 0.518510 0.427250 0.138750 0.074(2) Uani 1 1 d . . . . .
C56 C 0.478610 0.383110 0.153340 0.068(2) Uani 1 1 d . . . . .
C57 C 0.404170 0.370370 0.135990 0.068(2) Uani 1 1 d . . . . .
C58 C 0.593690 0.442960 0.157850 0.074(2) Uani 1 1 d . . . . .
C59 C 0.187700 0.335830 0.091430 0.083(3) Uani 1 1 d . . . . .
C60 C 0.148280 0.314620 0.036190 0.123(5) Uani 1 1 d . . . . .
H60 H 0.168125 0.306831 0.009926 0.148 Uiso 1 1 calc R . . . .
C61 C 0.076920 0.305120 0.020800 0.189(9) Uani 1 1 d . . . . .
H61 H 0.047485 0.292658 -0.016930 0.227 Uiso 1 1 calc R . . . .
C62 C 0.049260 0.314000 0.060980 0.121(4) Uani 1 1 d . . . . .
H62 H 0.000619 0.304581 0.051343 0.145 Uiso 1 1 calc R . . . .
C63 C 0.161450 0.346150 0.127960 0.077(2) Uani 1 1 d . . . . .
H63 H 0.190841 0.361055 0.165686 0.092 Uiso 1 1 calc R . . . .
C64 C 0.059640 0.345040 0.155490 0.103(3) Uani 1 1 d . . . . .
H64A H 0.062962 0.316952 0.177253 0.124 Uiso 1 1 calc R . . . .
H64B H 0.009956 0.339368 0.136813 0.124 Uiso 1 1 calc R . . . .
C65 C 0.139760 0.558860 0.177930 0.093(3) Uani 1 1 d . . . . .
H65A H 0.092098 0.558108 0.158750 0.112 Uiso 1 1 calc R . . . .
H65B H 0.165324 0.595462 0.207239 0.112 Uiso 1 1 calc R . . . .
C66 C 0.136640 0.536180 0.082470 0.109(4) Uani 1 1 d . . . . .
H66 H 0.088162 0.529351 0.069112 0.131 Uiso 1 1 calc R . . . .
C67 C 0.165700 0.526720 0.046440 0.117(4) Uani 1 1 d . . . . .
H67 H 0.137967 0.512389 0.008336 0.141 Uiso 1 1 calc R . . . .
C68 C 0.238210 0.538050 0.064950 0.096(3) Uani 1 1 d . . . . .
H68 H 0.260539 0.532227 0.040068 0.115 Uiso 1 1 calc R . . . .
C69 C 0.275120 0.558150 0.121440 0.078(3) Uani 1 1 d . . . . .
C70 C 0.243440 0.566330 0.158610 0.075(2) Uani 1 1 d . . . . .
H70 H 0.269996 0.579122 0.196952 0.090 Uiso 1 1 calc R . . . .
C71 C 0.387100 0.613770 0.126920 0.078(3) Uani 1 1 d . . . . .
C72 C 0.462480 0.624040 0.145290 0.071(2) Uani 1 1 d . . . . .
C73 C 0.505530 0.664660 0.129650 0.092(3) Uani 1 1 d . . . . .
H73 H 0.485516 0.686470 0.107943 0.110 Uiso 1 1 calc R . . . .
C74 C 0.575510 0.674680 0.144110 0.070(2) Uani 1 1 d . . . . .
H74 H 0.603761 0.703382 0.133747 0.084 Uiso 1 1 calc R . . . .
C75 C 0.602870 0.641300 0.174270 0.072(2) Uani 1 1 d . . . . .
C76 C 0.678280 0.650640 0.187180 0.079(3) Uani 1 1 d . . . . .
C77 C 0.667410 0.580040 0.243110 0.069(2) Uani 1 1 d . . . . .
C78 C 0.593040 0.570630 0.227390 0.068(2) Uani 1 1 d . . . . .
C79 C 0.551450 0.530130 0.243860 0.065(2) Uani 1 1 d . . . . .
H79 H 0.571250 0.508617 0.266087 0.078 Uiso 1 1 calc R . . . .
C80 C 0.481600 0.521280 0.227910 0.063(2) Uani 1 1 d . . . . .
H80 H 0.453705 0.493132 0.239041 0.076 Uiso 1 1 calc R . . . .
C81 C 0.451050 0.551900 0.196410 0.0562(18) Uani 1 1 d . . . . .
C82 C 0.490900 0.592470 0.178190 0.062(2) Uani 1 1 d . . . . .
C83 C 0.562480 0.600680 0.193230 0.0599(19) Uani 1 1 d . . . . .
C84 C 0.375040 0.539050 0.178590 0.073(2) Uani 1 1 d . . . . .
C85 C 0.773830 0.622620 0.233330 0.082(3) Uani 1 1 d . . . . .
C86 C 0.819510 0.651250 0.287150 0.094(3) Uani 1 1 d . . . . .
H86 H 0.802441 0.666270 0.312947 0.113 Uiso 1 1 calc R . . . .
C87 C 0.911390 0.635510 0.266180 0.123(5) Uani 1 1 d . . . . .
H87 H 0.958923 0.638990 0.277607 0.148 Uiso 1 1 calc R . . . .
C88 C 0.870150 0.608770 0.214430 0.153(7) Uani 1 1 d . . . . .
H88 H 0.888280 0.593980 0.189337 0.184 Uiso 1 1 calc R . . . .
C89 C 0.798750 0.602260 0.196540 0.106(4) Uani 1 1 d . . . . .
H89 H 0.768856 0.583882 0.159288 0.128 Uiso 1 1 calc R . . . .
C90 C 0.931760 0.680360 0.364540 0.115(4) Uani 1 1 d . . . . .
H90A H 0.981702 0.692935 0.370523 0.138 Uiso 1 1 calc R . . . .
H90B H 0.921831 0.713900 0.380568 0.138 Uiso 1 1 calc R . . . .
Br11 Br 1.046160 1.189210 0.522920 0.330(5) Uani 0.5 1 d . . . . .
Br12 Br 0.730150 1.461660 0.482480 0.280(3) Uani 0.5 1 d . . . . .
O1S O 0.393060 0.499530 0.370890 0.0786(16) Uani 1 1 d . . . . .
O2S O 0.506400 0.518750 0.393270 0.0703(15) Uani 1 1 d . . . . .
O3S O 0.520970 0.649780 0.319320 0.093(2) Uani 1 1 d . . . . .
H3S H 0.498900 0.638343 0.285208 0.139 Uiso 1 1 calc GR . . . .
O4S O 0.747080 0.552460 0.445120 0.0911(19) Uani 1 1 d . . . . .
H4S H 0.735641 0.517376 0.443540 0.137 Uiso 1 1 calc GR . . . .
C1S C 0.445650 0.529490 0.366780 0.065(2) Uani 1 1 d . . . . .
C2S C 0.449270 0.573510 0.340600 0.070(2) Uani 1 1 d . . . . .
H2S H 0.408562 0.581285 0.322737 0.085 Uiso 1 1 calc R . . . .
C3S C 0.510880 0.604580 0.341030 0.078(3) Uani 1 1 d . . . . .
C4S C 0.574760 0.593890 0.369070 0.072(2) Uani 1 1 d . . . . .
C5S C 0.642630 0.624070 0.370570 0.082(3) Uani 1 1 d . . . . .
H5S H 0.647986 0.654304 0.353426 0.098 Uiso 1 1 calc R . . . .
C6S C 0.697570 0.611090 0.394970 0.087(3) Uani 1 1 d . . . . .
H6S H 0.742015 0.632098 0.396121 0.105 Uiso 1 1 calc R . . . .
C7S C 0.688820 0.564870 0.419570 0.081(3) Uani 1 1 d . . . . .
C8S C 0.624660 0.535820 0.418710 0.071(2) Uani 1 1 d . . . . .
H8S H 0.619139 0.505873 0.436190 0.086 Uiso 1 1 calc R . . . .
C9S C 0.568260 0.550100 0.392490 0.067(2) Uani 1 1 d . . . . .
Br02 Br 0.402630 0.655530 0.264470 0.295(4) Uani 0.5 1 d . . . . .
Br13 Br 0.823100 0.738860 0.405480 0.304(4) Uani 0.5 1 d . . . . .
Br07 Br 0.719640 1.333970 0.316140 0.387(6) Uani 0.5 1 d . . . B 2
O10S O 0.426630 0.734960 0.212080 0.101(2) Uani 1 1 d . . . . .
O11S O 0.449580 0.811000 0.182990 0.0763(16) Uani 1 1 d . . . . .
O12S O 0.657340 0.834860 0.241690 0.0872(18) Uani 1 1 d . . . . .
H12S H 0.680821 0.870084 0.253381 0.131 Uiso 1 1 calc DGR . . . .
O13S O 0.487970 0.975000 0.117010 0.0807(17) Uani 1 1 d . . . . .
H13S H 0.450829 0.975420 0.120550 0.121 Uiso 1 1 calc GR . . . .
C10S C 0.472120 0.774790 0.210650 0.077(2) Uani 1 1 d . . . . .
C11S C 0.544610 0.783930 0.232090 0.085(3) Uani 1 1 d . . . . .
H11S H 0.560570 0.758862 0.251551 0.102 Uiso 1 1 calc R . . . .
C12S C 0.591290 0.827820 0.225210 0.070(2) Uani 1 1 d . . . . .
C13S C 0.568910 0.867600 0.199660 0.064(2) Uani 1 1 d . . . . .
C14S C 0.611980 0.916410 0.193000 0.075(2) Uani 1 1 d . . . . .
H14S H 0.660855 0.925338 0.207684 0.090 Uiso 1 1 calc R . . . .
C15S C 0.584920 0.951970 0.165480 0.075(2) Uani 1 1 d . . . . .
H15S H 0.614806 0.984852 0.161154 0.090 Uiso 1 1 calc R . . . .
C16S C 0.511890 0.938560 0.143840 0.075(2) Uani 1 1 d . . . . .
C17S C 0.467610 0.891850 0.151710 0.073(2) Uani 1 1 d . . . . .
H17S H 0.418900 0.883884 0.138749 0.088 Uiso 1 1 calc R . . . .
C18S C 0.496950 0.857740 0.178890 0.066(2) Uani 1 1 d . . . . .
O13 O 0.566890 0.778510 0.098020 0.0730(15) Uani 1 1 d . . . . .
O14 O 0.673740 0.929550 0.047080 0.0753(16) Uani 1 1 d . . . . .
O15 O 0.242080 0.796850 -0.044700 0.0843(18) Uani 1 1 d . . . . .
O16 O 0.352000 0.947300 -0.096050 0.0747(16) Uani 1 1 d . . . . .
O17 O 0.580100 0.822500 0.387930 0.097(2) Uani 1 1 d . . . . .
O18 O 0.691250 0.976890 0.341990 0.0719(15) Uani 1 1 d . . . . .
O19 O 0.257750 0.849470 0.257380 0.124(3) Uani 1 1 d . . . . .
H19 H 0.243307 0.819321 0.231817 0.187 Uiso 1 1 calc GR . . . .
O20 O 0.368030 1.008120 0.215400 0.0663(14) Uani 1 1 d . . . . .
O21 O 0.647850 1.039170 0.437440 0.0795(17) Uani 1 1 d . . . . .
O22 O 0.754800 1.187680 0.381330 0.096(2) Uani 1 1 d . . . . .
O23 O 0.326780 1.069190 0.310160 0.0773(16) Uani 1 1 d . . . . .
O24 O 0.431540 1.212060 0.248320 0.0777(16) Uani 1 1 d . . . . .
N13 N 0.166620 0.940760 -0.093120 0.0698(18) Uani 1 1 d . . . . .
N14 N 0.153260 0.931740 0.141410 0.084(2) Uani 1 1 d . . . . .
N15 N 0.232190 1.141650 0.164220 0.079(2) Uani 1 1 d . . . . .
N16 N 0.377320 1.138260 0.276750 0.0611(16) Uani 1 1 d . . . . .
N17 N 0.314730 0.931020 0.239270 0.0728(19) Uani 1 1 d . . . . .
N18 N 0.297200 0.872190 -0.069590 0.0585(15) Uani 1 1 d . . . . .
N19 N 0.621350 0.853650 0.073910 0.0639(17) Uani 1 1 d . . . . .
N20 N 0.635520 0.901460 0.368330 0.0647(17) Uani 1 1 d . . . . .
N21 N 0.700260 1.109480 0.405090 0.0683(18) Uani 1 1 d . . . . .
N22 N 0.865320 1.093670 0.417430 0.092(3) Uani 1 1 d . . . . .
N23 N 0.802390 0.897650 0.167590 0.081(2) Uani 1 1 d . . . . .
N24 N 0.808650 0.886820 0.400270 0.0689(18) Uani 1 1 d . . . . .
C91 C 0.862440 0.929240 0.343560 0.070(2) Uani 1 1 d . . . . .
C92 C 0.879170 0.985310 0.372560 0.074(2) Uani 1 1 d . . . . .
H92 H 0.885364 0.993998 0.410215 0.089 Uiso 1 1 calc R . . . .
C93 C 0.886950 1.028910 0.346970 0.076(2) Uani 1 1 d . . . . .
C94 C 0.875680 1.017040 0.292520 0.073(2) Uani 1 1 d . . . . .
H94 H 0.876574 1.046578 0.274456 0.087 Uiso 1 1 calc R . . . .
C95 C 0.862980 0.961960 0.263800 0.072(2) Uani 1 1 d . . . . .
C96 C 0.854470 0.916600 0.287740 0.074(2) Uani 1 1 d . . . . .
H96 H 0.843664 0.878428 0.267209 0.089 Uiso 1 1 calc R . . . .
C97 C 0.854900 0.883090 0.371950 0.074(2) Uani 1 1 d . . . . .
H97A H 0.836106 0.845105 0.344792 0.089 Uiso 1 1 calc R . . . .
H97B H 0.900891 0.887241 0.398541 0.089 Uiso 1 1 calc R . . . .
C98 C 0.827440 0.888200 0.454970 0.101(3) Uani 1 1 d . . . . .
H98 H 0.870545 0.884830 0.474610 0.122 Uiso 1 1 calc R . . . .
C99 C 0.783830 0.894380 0.479970 0.120(5) Uani 1 1 d . . . . .
H99 H 0.796052 0.893496 0.517183 0.144 Uiso 1 1 calc R . . . .
C100 C 0.721570 0.902020 0.453950 0.099(3) Uani 1 1 d . . . . .
H100 H 0.693556 0.909484 0.473517 0.119 Uiso 1 1 calc R . . . .
C101 C 0.701680 0.898350 0.398170 0.071(2) Uani 1 1 d . . . . .
C102 C 0.745460 0.889990 0.371740 0.065(2) Uani 1 1 d . . . . .
H102 H 0.731621 0.886416 0.333501 0.078 Uiso 1 1 calc DR . . . .
C103 C 0.638450 0.946130 0.341020 0.064(2) Uani 1 1 d . . . . .
C104 C 0.567880 0.949450 0.311820 0.0579(18) Uani 1 1 d . . . . .
C105 C 0.506600 0.909660 0.311520 0.063(2) Uani 1 1 d . . . . .
C106 C 0.511010 0.865250 0.337130 0.070(2) Uani 1 1 d . . . . .
C107 C 0.576940 0.860150 0.365640 0.074(2) Uani 1 1 d . . . . .
C108 C 0.448530 0.826670 0.334460 0.088(3) Uani 1 1 d . . . . .
H108 H 0.450231 0.796040 0.350779 0.105 Uiso 1 1 calc R . . . .
C109 C 0.384800 0.831420 0.309120 0.086(3) Uani 1 1 d . . . . .
H109 H 0.343257 0.804189 0.307192 0.103 Uiso 1 1 calc R . . . .
C110 C 0.383010 0.878590 0.285780 0.075(2) Uani 1 1 d . . . . .
C111 C 0.315010 0.882450 0.259290 0.091(3) Uani 1 1 d . . . . .
C112 C 0.372660 0.969740 0.234800 0.070(2) Uani 1 1 d . . . . .
C113 C 0.440130 0.960490 0.260470 0.0563(18) Uani 1 1 d . . . . .
C114 C 0.440950 0.915290 0.284970 0.0564(18) Uani 1 1 d . . . . .
C115 C 0.498890 0.996240 0.259760 0.0580(18) Uani 1 1 d . . . . .
H115 H 0.496777 1.025653 0.241801 0.070 Uiso 1 1 calc DR . . . .
C116 C 0.562760 0.990340 0.285210 0.0604(19) Uani 1 1 d . . . . .
H116 H 0.603486 1.015555 0.283823 0.073 Uiso 1 1 calc R . . . .
C117 C 0.247640 0.938510 0.217950 0.081(3) Uani 1 1 d . . . . .
C118 C 0.218720 0.955780 0.252240 0.082(3) Uani 1 1 d . . . . .
H118 H 0.242266 0.964345 0.290786 0.098 Uiso 1 1 calc R . . . .
C119 C 0.155120 0.960960 0.231300 0.092(3) Uani 1 1 d . . . . .
H119 H 0.133496 0.973184 0.254735 0.110 Uiso 1 1 calc R . . . .
C120 C 0.124210 0.948310 0.176830 0.094(3) Uani 1 1 d . . . . .
H120 H 0.079471 0.951044 0.162035 0.113 Uiso 1 1 calc R . . . .
C121 C 0.215530 0.928120 0.161660 0.072(2) Uani 1 1 d . . . . .
H121 H 0.238099 0.918518 0.137988 0.087 Uiso 1 1 calc R . . . .
C122 C 0.117950 0.920230 0.080780 0.084(3) Uani 1 1 d . . . . .
H12A H 0.067452 0.911209 0.071300 0.100 Uiso 1 1 calc R . . . .
H12B H 0.124851 0.886371 0.061816 0.100 Uiso 1 1 calc R . . . .
C123 C 0.145920 0.971340 0.060820 0.073(2) Uani 1 1 d . . . . .
C124 C 0.144430 0.961570 0.007580 0.0615(19) Uani 1 1 d . . . . .
H124 H 0.127411 0.923393 -0.015153 0.074 Uiso 1 1 calc R . . . .
C125 C 0.167360 1.006680 -0.012230 0.0602(19) Uani 1 1 d . . . . .
C126 C 0.190980 1.062370 0.018590 0.070(2) Uani 1 1 d . . . . .
H126 H 0.206406 1.093096 0.003966 0.084 Uiso 1 1 calc R . . . .
C127 C 0.192030 1.073340 0.072270 0.072(2) Uani 1 1 d . . . . .
C128 C 0.168830 1.027050 0.092510 0.075(2) Uani 1 1 d . . . . .
H128 H 0.168896 1.034180 0.128621 0.090 Uiso 1 1 calc R . . . .
C129 C 0.212520 1.135060 0.104150 0.098(4) Uani 1 1 d . . . . .
H12C H 0.252214 1.159192 0.097607 0.118 Uiso 1 1 calc R . . . .
H12D H 0.173197 1.148745 0.090735 0.118 Uiso 1 1 calc R . . . .
C130 C 0.190200 1.152240 0.187520 0.093(3) Uani 1 1 d . . . . .
H130 H 0.148344 1.156736 0.166693 0.112 Uiso 1 1 calc R . . . .
C131 C 0.207230 1.156660 0.241420 0.092(3) Uani 1 1 d . . . . .
H131 H 0.176380 1.162884 0.258545 0.110 Uiso 1 1 calc R . . . .
C132 C 0.268740 1.152240 0.271710 0.077(2) Uani 1 1 d . . . . .
H132 H 0.281552 1.156783 0.310040 0.092 Uiso 1 1 calc R . . . .
C133 C 0.311320 1.141280 0.246380 0.066(2) Uani 1 1 d . . . . .
C134 C 0.292580 1.135160 0.192060 0.069(2) Uani 1 1 d . . . . .
H134 H 0.321204 1.126450 0.173616 0.083 Uiso 1 1 calc R . . . .
C136 C 0.447680 1.095970 0.338250 0.067(2) Uani 1 1 d . . . . .
C137 C 0.452220 1.057260 0.369030 0.067(2) Uani 1 1 d . . . . .
H137 H 0.412022 1.034514 0.373089 0.081 Uiso 1 1 calc R . . . .
C138 C 0.518460 1.051640 0.394960 0.067(2) Uani 1 1 d . . . . .
H138 H 0.521729 1.024664 0.415808 0.080 Uiso 1 1 calc R . . . .
C139 C 0.576800 1.084780 0.389880 0.069(2) Uani 1 1 d . . . . .
C140 C 0.644830 1.076920 0.413430 0.069(2) Uani 1 1 d . . . . .
C142 C 0.701000 1.156260 0.382030 0.083(3) Uani 1 1 d . . . . .
C143 C 0.632280 1.163520 0.355410 0.069(2) Uani 1 1 d . . . . .
C144 C 0.629020 1.202630 0.327050 0.073(2) Uani 1 1 d . . . . .
H144 H 0.669363 1.226102 0.323706 0.088 Uiso 1 1 calc R . . . .
C145 C 0.563090 1.207820 0.302110 0.069(2) Uani 1 1 d . . . . .
H145 H 0.560395 1.236815 0.283678 0.082 Uiso 1 1 calc R . . . .
C146 C 0.506090 1.174120 0.303650 0.063(2) Uani 1 1 d . . . . .
C147 C 0.508520 1.132050 0.334220 0.0571(18) Uani 1 1 d . . . . .
C148 C 0.574310 1.127650 0.360840 0.0606(19) Uani 1 1 d . . . . .
C149 C 0.437220 1.177770 0.273920 0.069(2) Uani 1 1 d . . . . .
C150 C 0.379500 1.099520 0.308930 0.070(2) Uani 1 1 d . . . . .
C151 C 0.767020 1.102490 0.427810 0.077(3) Uani 1 1 d . . . . .
C152 C 0.803200 1.096650 0.397030 0.076(3) Uani 1 1 d . . . . .
H152 H 0.783844 1.094551 0.359203 0.091 Uiso 1 1 calc R . . . .
C153 C 0.793350 1.104510 0.482330 0.099(3) Uani 1 1 d . . . . .
H153 H 0.768809 1.110401 0.505468 0.118 Uiso 1 1 calc R . . . .
C154 C 0.858250 1.097490 0.502570 0.117(4) Uani 1 1 d . . . . .
H154 H 0.876095 1.094859 0.539086 0.141 Uiso 1 1 calc R . . . .
C155 C 0.895460 1.094460 0.470260 0.103(4) Uani 1 1 d . . . . .
H155 H 0.940927 1.092955 0.484285 0.124 Uiso 1 1 calc R . . . .
C156 C 0.906840 1.089180 0.380050 0.093(3) Uani 1 1 d . . . . .
H15A H 0.898585 1.113610 0.354953 0.112 Uiso 1 1 calc R . . . .
H15B H 0.957047 1.103858 0.403028 0.112 Uiso 1 1 calc R . . . .
C157 C 0.858220 0.951150 0.204350 0.086(3) Uani 1 1 d . . . . .
H15C H 0.850286 0.983813 0.190523 0.103 Uiso 1 1 calc R . . . .
H15D H 0.903113 0.949566 0.203421 0.103 Uiso 1 1 calc R . . . .
C158 C 0.815280 0.850450 0.161250 0.106(4) Uani 1 1 d . . . . .
H158 H 0.860644 0.850720 0.180211 0.127 Uiso 1 1 calc R . . . .
C159 C 0.761980 0.797560 0.125930 0.098(3) Uani 1 1 d . . . . .
H159 H 0.770188 0.762212 0.123055 0.118 Uiso 1 1 calc R . . . .
C160 C 0.699980 0.799940 0.097060 0.091(3) Uani 1 1 d . . . . .
H160 H 0.664550 0.766039 0.071618 0.110 Uiso 1 1 calc R . . . .
C161 C 0.686770 0.851110 0.103760 0.071(2) Uani 1 1 d . . . . .
C162 C 0.737780 0.899700 0.139860 0.071(2) Uani 1 1 d . . . . .
H162 H 0.729035 0.934703 0.145933 0.085 Uiso 1 1 calc R . . . .
C163 C 0.621670 0.897180 0.045300 0.063(2) Uani 1 1 d . . . . .
C164 C 0.551870 0.898250 0.013470 0.0529(17) Uani 1 1 d . . . . .
C165 C 0.547370 0.937530 -0.015330 0.0612(19) Uani 1 1 d . . . . .
H165 H 0.588581 0.963336 -0.015461 0.073 Uiso 1 1 calc R . . . .
C166 C 0.482670 0.940750 -0.045060 0.0600(19) Uani 1 1 d . . . . .
H166 H 0.480084 0.967818 -0.065867 0.072 Uiso 1 1 calc R . . . .
C167 C 0.423440 0.904430 -0.043680 0.0580(19) Uani 1 1 d . . . . .
C168 C 0.355500 0.908700 -0.071040 0.066(2) Uani 1 1 d . . . . .
C169 C 0.296940 0.828610 -0.042970 0.068(2) Uani 1 1 d . . . . .
C170 C 0.366080 0.824000 -0.013540 0.063(2) Uani 1 1 d . . . . .
C171 C 0.426200 0.862600 -0.014640 0.0587(19) Uani 1 1 d . . . . .
C172 C 0.492230 0.860010 0.014970 0.0600(19) Uani 1 1 d . . . . .
C173 C 0.494230 0.816520 0.043310 0.0594(19) Uani 1 1 d . . . . .
C174 C 0.433770 0.780270 0.041690 0.068(2) Uani 1 1 d . . . . .
H174 H 0.435361 0.751535 0.060589 0.082 Uiso 1 1 calc R . . . .
C175 C 0.369980 0.783670 0.013530 0.066(2) Uani 1 1 d . . . . .
H175 H 0.328783 0.757469 0.013284 0.079 Uiso 1 1 calc R . . . .
C176 C 0.562080 0.813530 0.073510 0.063(2) Uani 1 1 d . . . . .
C177 C 0.232520 0.880530 -0.092650 0.065(2) Uani 1 1 d . . . . .
C178 C 0.226090 0.931260 -0.071690 0.065(2) Uani 1 1 d . . . . .
H178 H 0.263962 0.959795 -0.041846 0.079 Uiso 1 1 calc R . . . .
C179 C 0.176540 0.839050 -0.137430 0.104(4) Uani 1 1 d . . . . .
H179 H 0.180258 0.803844 -0.152921 0.125 Uiso 1 1 calc R . . . .
C180 C 0.117340 0.850190 -0.158030 0.118(4) Uani 1 1 d . . . . .
H180 H 0.078830 0.822684 -0.188205 0.142 Uiso 1 1 calc R . . . .
C181 C 0.113000 0.901680 -0.135080 0.091(3) Uani 1 1 d . . . . .
H181 H 0.071183 0.909267 -0.149454 0.110 Uiso 1 1 calc R . . . .
C182 C 0.164020 0.997950 -0.070940 0.068(2) Uani 1 1 d . . . . .
H18A H 0.120497 1.001491 -0.094364 0.081 Uiso 1 1 calc R . . . .
H18B H 0.203455 1.028320 -0.072065 0.081 Uiso 1 1 calc R . . . .
Br15 Br 0.982650 0.825460 0.353950 0.255(3) Uani 0.5 1 d . . . . .
O20S O 0.485940 0.555190 0.034690 0.166(4) Uani 1 1 d . U . . .
O21S O 0.377410 0.535230 0.023540 0.221(6) Uani 1 1 d . . . . .
O22S O 0.490180 0.687200 -0.038140 0.265(9) Uani 1 1 d . . . . .
H22S H 0.532088 0.708437 -0.022650 0.397 Uiso 1 1 calc DGR . . . .
O23S O 0.732240 0.590330 0.071360 0.208(6) Uani 1 1 d . . . . .
H23S H 0.723846 0.556685 0.053581 0.313 Uiso 1 1 calc GR . . . .
C20S C 0.419510 0.566590 0.009560 0.200(10) Uani 1 1 d . . . . .
C21S C 0.427530 0.608200 -0.010590 0.211(11) Uani 1 1 d . . . . .
H21S H 0.385810 0.615722 -0.025641 0.253 Uiso 1 1 calc R . . . .
C22S C 0.478290 0.641990 -0.015260 0.153(5) Uani 1 1 d . U . . .
C27S C 0.606049 0.573972 0.053729 0.146(4) Uani 1 1 d . U . . .
H27S H 0.603554 0.543042 0.070027 0.175 Uiso 1 1 calc R . . . .
C26S C 0.668904 0.605969 0.052601 0.156(4) Uani 1 1 d G U . . .
C25S C 0.672556 0.651225 0.028754 0.162(4) Uani 1 1 d G U . . .
H25S H 0.715514 0.673094 0.027983 0.194 Uiso 1 1 calc R . . . .
C24S C 0.613351 0.664484 0.006035 0.166(5) Uani 1 1 d G U . . .
H24S H 0.615847 0.695415 -0.010263 0.199 Uiso 1 1 calc R . . . .
C23S C 0.550496 0.632488 0.007163 0.150(4) Uani 1 1 d G U . . .
C28S C 0.546844 0.587232 0.031009 0.149(4) Uani 1 1 d G U . . .
O30S O 0.480890 1.409190 0.295480 0.0677(14) Uani 1 1 d . . . . .
O31S O 0.590270 1.436180 0.304010 0.0757(16) Uani 1 1 d . . . . .
O32S O 0.506660 1.294220 0.386730 0.0850(18) Uani 1 1 d . . . . .
O33S O 0.240940 1.351660 0.260470 0.0921(19) Uani 1 1 d . . . . .
H33S H 0.209330 1.320472 0.254390 0.138 Uiso 1 1 calc GR . . . .
C30S C 0.545420 1.405810 0.315040 0.067(2) Uani 1 1 d . . . . .
C31S C 0.555720 1.365490 0.348270 0.081(3) Uani 1 1 d . . . . .
H31S H 0.600507 1.363041 0.363720 0.097 Uiso 1 1 calc R . . . .
C32S C 0.500550 1.331250 0.357050 0.071(2) Uani 1 1 d . . . . .
C33S C 0.429680 1.333270 0.331330 0.066(2) Uani 1 1 d . . . . .
C34S C 0.373140 1.299610 0.337770 0.072(2) Uani 1 1 d . . . . .
H34S H 0.377582 1.272379 0.358172 0.086 Uiso 1 1 calc R . . . .
C35S C 0.309560 1.305200 0.314610 0.084(3) Uani 1 1 d . . . . .
H35S H 0.269589 1.281633 0.318360 0.101 Uiso 1 1 calc R . . . .
C36S C 0.304820 1.346710 0.285100 0.079(3) Uani 1 1 d . . . . .
C37S C 0.360220 1.380390 0.279050 0.072(2) Uani 1 1 d . . . . .
H37S H 0.355541 1.407387 0.258402 0.086 Uiso 1 1 calc R . . . .
C38S C 0.425700 1.375390 0.303670 0.070(2) Uani 1 1 d . . . . .
O40S O 0.505660 1.049810 0.553090 0.135(3) Uani 1 1 d . . . . .
O41S O 0.387810 1.055540 0.501920 0.133(3) Uani 1 1 d . . . . .
H41S H 0.395192 1.063652 0.535577 0.200 Uiso 1 1 calc GR . . . .
O42S O 0.384600 1.204850 0.417900 0.110(2) Uani 1 1 d . . . . .
H42S H 0.345589 1.198161 0.420409 0.164 Uiso 1 1 calc GR . . . .
C40S C 0.536820 1.091000 0.541800 0.088(3) Uani 1 1 d . . . . .
C41S C 0.492620 1.119090 0.508190 0.077(2) Uani 1 1 d . . . . .
C42S C 0.526220 1.168500 0.493770 0.089(3) Uani 1 1 d . . . . .
H42A H 0.575469 1.182157 0.506411 0.106 Uiso 1 1 calc R . . . .
C43S C 0.491710 1.196480 0.463330 0.080(3) Uani 1 1 d . . . . .
H43S H 0.515237 1.228885 0.454132 0.096 Uiso 1 1 calc R . . . .
C44S C 0.418810 1.175140 0.445830 0.089(3) Uani 1 1 d . . . . .
C45S C 0.382430 1.126260 0.457330 0.095(3) Uani 1 1 d . . . . .
H45S H 0.333140 1.111006 0.443401 0.114 Uiso 1 1 calc R . . . .
C46S C 0.422680 1.102020 0.489950 0.094(3) Uani 1 1 d . . . . .
C47S C 0.608980 1.106590 0.557550 0.133(5) Uani 1 1 d . . . . .
H47A H 0.628440 1.097277 0.592010 0.200 Uiso 1 1 calc GR . . . .
H47B H 0.629408 1.147911 0.562744 0.200 Uiso 1 1 calc GR . . . .
H47C H 0.619541 1.085482 0.528907 0.200 Uiso 1 1 calc GR . . . .
O50S O 0.667380 1.103360 0.247820 0.262(6) Uani 1 1 d D U . . .
O52S O 0.455590 1.102240 0.155000 0.262(6) Uani 1 1 d D U . . .
H52S H 0.449858 1.075363 0.169902 0.393 Uiso 1 1 calc R U . . .
O53S O 0.637690 1.311770 0.097830 0.257(6) Uani 1 1 d D U . . .
H53S H 0.681174 1.324869 0.113283 0.386 Uiso 1 1 calc GR U . . .
C52S C 0.523040 1.129840 0.169590 0.180(4) Uani 1 1 d D U . . .
O51S O 0.661440 1.174110 0.201010 0.199(4) Uani 1 1 d DG U . . .
C50S C 0.632910 1.129210 0.217370 0.191(4) Uani 1 1 d DG U . . .
C51S C 0.563710 1.107080 0.201640 0.180(4) Uani 1 1 d DG U . . .
H51S H 0.543490 1.075276 0.213200 0.216 Uiso 1 1 calc DR U . . .
C53S C 0.551590 1.174730 0.153240 0.182(4) Uani 1 1 d DG U . . .
C54S C 0.510940 1.197470 0.121170 0.216(5) Uani 1 1 d G U . . .
H54S H 0.461928 1.181785 0.110027 0.259 Uiso 1 1 calc R U . . .
C55S C 0.539490 1.242360 0.104830 0.248(5) Uani 1 1 d DG U . . .
H55S H 0.510697 1.258477 0.082125 0.298 Uiso 1 1 calc DR U . . .
C56S C 0.608670 1.264490 0.120540 0.236(5) Uani 1 1 d DG U . . .
C57S C 0.649340 1.241740 0.152600 0.199(5) Uani 1 1 d DG U . . .
H57S H 0.698349 1.257405 0.163714 0.239 Uiso 1 1 calc R U . . .
C58S C 0.620790 1.196870 0.168960 0.196(4) Uani 1 1 d G U . . .
O080 O 0.277270 0.830780 0.118280 0.192(5) 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
Br9 Br10 2.0802 . ?
O1 C18 1.1947 . ?
O2 C19 1.1923 . ?
O3 C13 1.2135 . ?
O4 C26 1.2045 . ?
O5 C45 1.2128 . ?
O6 C58 1.2065 . ?
O7 C50 1.2167 . ?
O8 C51 1.2107 . ?
O9 C77 1.2395 . ?
O10 C76 1.1785 . ?
O11 C84 1.2115 . ?
O12 C71 1.2282 . ?
N1 C39 1.5179 . ?
N1 C40 1.3686 . ?
N1 C44 1.3543 . ?
N2 C86 1.3694 . ?
N2 C87 1.3561 . ?
N2 C90 1.5143 . ?
N3 C28 1.3101 . ?
N3 C29 1.2699 . ?
N3 C32 1.5186 . ?
N4 C43 1.4286 . ?
N4 C45 1.4147 . ?
N4 C58 1.4267 . ?
N5 C76 1.4118 . ?
N5 C77 1.4165 . ?
N5 C85 1.3815 . ?
N6 C18 1.4007 . ?
N6 C19 1.3817 . ?
N6 C27 1.4354 . ?
N7 C11 1.4323 . ?
N7 C13 1.4216 . ?
N7 C26 1.4270 . ?
N8 C50 1.4541 . ?
N8 C51 1.3539 . ?
N8 C59 1.4513 . ?
N9 C69 1.4316 . ?
N9 C71 1.3703 . ?
N9 C84 1.4435 . ?
N10 C65 1.4485 . ?
N10 C66 1.4037 . ?
N10 C70 1.3552 . ?
N11 C7 1.4627 . ?
N11 C8 1.3751 . ?
N11 C12 1.3486 . ?
N12 C62 1.3191 . ?
N12 C63 1.3516 . ?
N12 C64 1.5417 . ?
C0AA C20 1.3809 . ?
C0AA C22 1.3655 . ?
C1 C2 1.3514 . ?
C1 C6 1.3528 . ?
C1 C7 1.4695 . ?
C2 C3 1.3744 . ?
C3 C4 1.4233 . ?
C3 C64 1.5569 . ?
C4 C5 1.3737 . ?
C5 C6 1.4116 . ?
C5 C65 1.5453 . ?
C8 C9 1.3844 . ?
C9 C10 1.3944 . ?
C10 C11 1.3940 . ?
C11 C12 1.3561 . ?
C13 C14 1.4657 . ?
C14 C15 1.3668 . ?
C14 C24 1.4655 . ?
C15 C16 1.4241 . ?
C16 C17 1.3628 . ?
C17 C18 1.5049 . ?
C17 C25 1.4223 . ?
C19 C20 1.5482 . ?
C20 C25 1.4027 . ?
C22 C23 1.3718 . ?
C23 C24 1.4048 . ?
C23 C26 1.5156 . ?
C24 C25 1.3633 . ?
C27 C28 1.3856 . ?
C27 C31 1.3975 . ?
C29 C30 1.4100 . ?
C30 C31 1.4436 . ?
C32 C33 1.4660 . ?
C33 C34 1.3477 . ?
C33 C38 1.3646 . ?
C34 C35 1.3883 . ?
C35 C36 1.4218 . ?
C35 C90 1.4497 . ?
C36 C37 1.3577 . ?
C37 C38 1.3908 . ?
C37 C39 1.4451 . ?
C40 C41 1.4349 . ?
C41 C42 1.2925 . ?
C42 C43 1.3769 . ?
C43 C44 1.3553 . ?
C45 C46 1.5006 . ?
C46 C47 1.3794 . ?
C46 C56 1.4020 . ?
C47 C48 1.3914 . ?
C48 C49 1.3828 . ?
C49 C50 1.4573 . ?
C49 C57 1.4218 . ?
C51 C52 1.4770 . ?
C52 C53 1.3996 . ?
C52 C57 1.3870 . ?
C53 C54 1.3779 . ?
C54 C55 1.3832 . ?
C55 C56 1.4002 . ?
C55 C58 1.4565 . ?
C56 C57 1.4525 . ?
C59 C60 1.3745 . ?
C59 C63 1.2973 . ?
C60 C61 1.4054 . ?
C61 C62 1.3972 . ?
C66 C67 1.3267 . ?
C67 C68 1.4168 . ?
C68 C69 1.3926 . ?
C69 C70 1.3893 . ?
C71 C72 1.4801 . ?
C72 C73 1.3967 . ?
C72 C82 1.3929 . ?
C73 C74 1.3767 . ?
C74 C75 1.3790 . ?
C75 C76 1.4980 . ?
C75 C83 1.4228 . ?
C77 C78 1.4677 . ?
C78 C79 1.3915 . ?
C78 C83 1.4015 . ?
C79 C80 1.3761 . ?
C80 C81 1.3720 . ?
C81 C82 1.4028 . ?
C81 C84 1.4835 . ?
C82 C83 1.4169 . ?
C85 C86 1.3924 . ?
C85 C89 1.3538 . ?
C87 C88 1.3227 . ?
C88 C89 1.4185 . ?
Br11 Br13 2.7569 2_776 ?
O1S C1S 1.2291 . ?
O2S C1S 1.4050 . ?
O2S C9S 1.3632 . ?
O3S C3S 1.3566 . ?
O4S C7S 1.3773 . ?
C1S C2S 1.4021 . ?
C2S C3S 1.3433 . ?
C3S C4S 1.4706 . ?
C4S C5S 1.4409 . ?
C4S C9S 1.3507 . ?
C5S C6S 1.3191 . ?
C6S C7S 1.4253 . ?
C7S C8S 1.3711 . ?
C8S C9S 1.3764 . ?
O10S C10S 1.2133 . ?
O11S C10S 1.3616 . ?
O11S C18S 1.3786 . ?
O12S C12S 1.3064 . ?
O13S C16S 1.3663 . ?
C10S C11S 1.4264 . ?
C11S C12S 1.3592 . ?
C12S C13S 1.4095 . ?
C13S C14S 1.4000 . ?
C13S C18S 1.4117 . ?
C14S C15S 1.3850 . ?
C15S C16S 1.4191 . ?
C16S C17S 1.3916 . ?
C17S C18S 1.3719 . ?
O13 C176 1.1893 . ?
O14 C163 1.1775 . ?
O15 C169 1.2181 . ?
O16 C168 1.2724 . ?
O17 C107 1.2057 . ?
O18 C103 1.1813 . ?
O19 C111 1.2687 . ?
O20 C112 1.1824 . ?
O21 C140 1.2359 . ?
O22 C142 1.2227 . ?
O23 C150 1.1998 . ?
O24 C149 1.1949 . ?
N13 C178 1.3381 . ?
N13 C181 1.3291 . ?
N13 C182 1.4874 . ?
N14 C120 1.3589 . ?
N14 C121 1.3193 . ?
N14 C122 1.4950 . ?
N15 C129 1.4914 . ?
N15 C130 1.3087 . ?
N15 C134 1.3538 . ?
N16 C133 1.4333 . ?
N16 C149 1.4334 . ?
N16 C150 1.4028 . ?
N17 C111 1.4141 . ?
N17 C112 1.4136 . ?
N17 C117 1.4600 . ?
N18 C168 1.3582 . ?
N18 C169 1.4021 . ?
N18 C177 1.4292 . ?
N19 C161 1.4142 . ?
N19 C163 1.4354 . ?
N19 C176 1.3941 . ?
N20 C101 1.4335 . ?
N20 C103 1.4358 . ?
N20 C107 1.3748 . ?
N21 C140 1.3595 . ?
N21 C142 1.4150 . ?
N21 C151 1.4519 . ?
N22 C152 1.3102 . ?
N22 C155 1.3493 . ?
N22 C156 1.5466 . ?
N23 C157 1.4727 . ?
N23 C158 1.2900 . ?
N23 C162 1.3807 . ?
N24 C97 1.4424 . ?
N24 C98 1.3787 . ?
N24 C102 1.3715 . ?
C91 C92 1.3818 . ?
C91 C96 1.4150 . ?
C91 C97 1.4886 . ?
C92 C93 1.3852 . ?
C93 C94 1.3619 . ?
C93 C156 1.4940 . ?
C94 C95 1.3772 . ?
C95 C96 1.3953 . ?
C95 C157 1.5300 . ?
C98 C99 1.3408 . ?
C99 C100 1.3898 . ?
C100 C101 1.3931 . ?
C101 C102 1.3839 . ?
C103 C104 1.5129 . ?
C104 C105 1.4229 . ?
C104 C116 1.3534 . ?
C105 C106 1.4132 . ?
C105 C114 1.4319 . ?
C106 C107 1.4424 . ?
C106 C108 1.4048 . ?
C108 C109 1.3797 . ?
C109 C110 1.4336 . ?
C110 C111 1.4563 . ?
C110 C114 1.3471 . ?
C112 C113 1.5047 . ?
C113 C114 1.4047 . ?
C113 C115 1.3493 . ?
C115 C116 1.3959 . ?
C117 C118 1.3389 . ?
C117 C121 1.3873 . ?
C118 C119 1.3642 . ?
C119 C120 1.3354 . ?
C122 C123 1.5195 . ?
C123 C124 1.3897 . ?
C123 C128 1.3769 . ?
C124 C125 1.3677 . ?
C125 C126 1.3674 . ?
C125 C182 1.5213 . ?
C126 C127 1.4050 . ?
C127 C128 1.4001 . ?
C127 C129 1.5126 . ?
C130 C131 1.3452 . ?
C131 C132 1.3682 . ?
C132 C133 1.3591 . ?
C133 C134 1.3465 . ?
C136 C137 1.3787 . ?
C136 C147 1.4265 . ?
C136 C150 1.4718 . ?
C137 C138 1.4396 . ?
C138 C139 1.3693 . ?
C139 C140 1.4896 . ?
C139 C148 1.4321 . ?
C142 C143 1.5087 . ?
C143 C144 1.3411 . ?
C143 C148 1.3950 . ?
C144 C145 1.4242 . ?
C145 C146 1.3086 . ?
C146 C147 1.4421 . ?
C146 C149 1.4880 . ?
C147 C148 1.4211 . ?
C151 C152 1.3165 . ?
C151 C153 1.3727 . ?
C153 C154 1.4087 . ?
C154 C155 1.3573 . ?
C158 C159 1.4345 . ?
C159 C160 1.3441 . ?
C160 C161 1.3899 . ?
C161 C162 1.3603 . ?
C163 C164 1.4922 . ?
C164 C165 1.3548 . ?
C164 C172 1.3993 . ?
C165 C166 1.4075 . ?
C166 C167 1.3705 . ?
C167 C168 1.4639 . ?
C167 C171 1.4103 . ?
C169 C170 1.5016 . ?
C170 C171 1.4065 . ?
C170 C175 1.3459 . ?
C171 C172 1.4242 . ?
C172 C173 1.4326 . ?
C173 C174 1.3577 . ?
C173 C176 1.4654 . ?
C174 C175 1.3824 . ?
C177 C178 1.3693 . ?
C177 C179 1.4056 . ?
C179 C180 1.3512 . ?
C180 C181 1.3807 . ?
O20S C20S 1.5102 . ?
O20S C28S 1.3860 . ?
O21S C20S 1.2281 . ?
O22S C22S 1.3796 . ?
O23S C26S 1.4871 . ?
C20S C21S 1.2500 . ?
C21S C22S 1.2467 . ?
C22S C23S 1.5871 . ?
C27S C26S 1.3900 . ?
C27S C28S 1.3900 . ?
C26S C25S 1.3900 . ?
C25S C24S 1.3900 . ?
C24S C23S 1.3900 . ?
C23S C28S 1.3900 . ?
O30S C30S 1.3601 . ?
O30S C38S 1.3659 . ?
O31S C30S 1.2081 . ?
O32S C32S 1.3267 . ?
O33S C36S 1.3812 . ?
C30S C31S 1.4712 . ?
C31S C32S 1.3787 . ?
C32S C33S 1.4890 . ?
C33S C34S 1.3622 . ?
C33S C38S 1.3950 . ?
C34S C35S 1.3762 . ?
C35S C36S 1.4154 . ?
C36S C37S 1.3383 . ?
C37S C38S 1.4121 . ?
O40S C40S 1.2121 . ?
O41S C46S 1.3538 . ?
O42S C44S 1.3431 . ?
C40S C41S 1.5035 . ?
C40S C47S 1.4018 . ?
C41S C42S 1.4365 . ?
C41S C46S 1.3502 . ?
C42S C43S 1.3454 . ?
C43S C44S 1.4087 . ?
C44S C45S 1.4054 . ?
C45S C46S 1.3708 . ?
O50S C50S 1.3039 . ?
O52S C52S 1.3276 . ?
O53S C56S 1.4989 . ?
C52S C51S 1.3415 . ?
C52S C53S 1.3415 . ?
O51S C50S 1.3417 . ?
O51S C58S 1.3413 . ?
C50S C51S 1.3413 . ?
C53S C54S 1.3412 . ?
C53S C58S 1.3413 . ?
C54S C55S 1.3413 . ?
C55S C56S 1.3410 . ?
C56S C57S 1.3415 . ?
C57S C58S 1.3413 . ?

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
C40 N1 C39 117.0 . . ?
C44 N1 C39 120.6 . . ?
C44 N1 C40 122.3 . . ?
C86 N2 C90 117.5 . . ?
C87 N2 C86 118.2 . . ?
C87 N2 C90 123.2 . . ?
C28 N3 C32 116.4 . . ?
C29 N3 C28 126.2 . . ?
C29 N3 C32 117.2 . . ?
C45 N4 C43 116.1 . . ?
C45 N4 C58 124.6 . . ?
C58 N4 C43 119.2 . . ?
C76 N5 C77 125.3 . . ?
C85 N5 C76 118.7 . . ?
C85 N5 C77 116.0 . . ?
C18 N6 C27 114.5 . . ?
C19 N6 C18 127.4 . . ?
C19 N6 C27 118.0 . . ?
C13 N7 C11 117.6 . . ?
C13 N7 C26 124.7 . . ?
C26 N7 C11 117.8 . . ?
C51 N8 C50 125.8 . . ?
C51 N8 C59 119.5 . . ?
C59 N8 C50 114.7 . . ?
C69 N9 C84 116.4 . . ?
C71 N9 C69 116.9 . . ?
C71 N9 C84 126.7 . . ?
C66 N10 C65 121.8 . . ?
C70 N10 C65 119.2 . . ?
C70 N10 C66 118.7 . . ?
C8 N11 C7 120.8 . . ?
C12 N11 C7 120.6 . . ?
C12 N11 C8 118.6 . . ?
C62 N12 C63 122.2 . . ?
C62 N12 C64 116.3 . . ?
C63 N12 C64 121.3 . . ?
C22 C0AA C20 119.9 . . ?
C2 C1 C6 119.8 . . ?
C2 C1 C7 117.4 . . ?
C6 C1 C7 122.8 . . ?
C1 C2 C3 122.0 . . ?
C2 C3 C4 119.7 . . ?
C2 C3 C64 122.4 . . ?
C4 C3 C64 117.8 . . ?
C5 C4 C3 117.2 . . ?
C4 C5 C6 121.0 . . ?
C4 C5 C65 118.0 . . ?
C6 C5 C65 120.9 . . ?
C1 C6 C5 120.2 . . ?
N11 C7 C1 115.2 . . ?
N11 C8 C9 121.5 . . ?
C8 C9 C10 120.3 . . ?
C11 C10 C9 115.8 . . ?
C10 C11 N7 119.1 . . ?
C12 C11 N7 117.7 . . ?
C12 C11 C10 123.1 . . ?
N11 C12 C11 120.7 . . ?
O3 C13 N7 120.1 . . ?
O3 C13 C14 123.1 . . ?
N7 C13 C14 116.7 . . ?
C15 C14 C13 119.5 . . ?
C15 C14 C24 119.5 . . ?
C24 C14 C13 121.1 . . ?
C14 C15 C16 119.7 . . ?
C17 C16 C15 121.0 . . ?
C16 C17 C18 119.2 . . ?
C16 C17 C25 120.0 . . ?
C25 C17 C18 120.8 . . ?
O1 C18 N6 123.1 . . ?
O1 C18 C17 121.5 . . ?
N6 C18 C17 115.4 . . ?
O2 C19 N6 123.6 . . ?
O2 C19 C20 121.0 . . ?
N6 C19 C20 115.3 . . ?
C0AA C20 C19 119.6 . . ?
C0AA C20 C25 120.8 . . ?
C25 C20 C19 119.5 . . ?
C0AA C22 C23 120.3 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C26 119.9 . . ?
C24 C23 C26 120.1 . . ?
C23 C24 C14 120.1 . . ?
C25 C24 C14 119.4 . . ?
C25 C24 C23 120.3 . . ?
C20 C25 C17 120.9 . . ?
C24 C25 C17 120.4 . . ?
C24 C25 C20 118.7 . . ?
O4 C26 N7 118.5 . . ?
O4 C26 C23 124.6 . . ?
N7 C26 C23 116.9 . . ?
C28 C27 N6 121.1 . . ?
C28 C27 C31 120.5 . . ?
C31 C27 N6 118.0 . . ?
N3 C28 C27 117.2 . . ?
N3 C29 C30 122.5 . . ?
C29 C30 C31 114.1 . . ?
C27 C31 C30 119.2 . . ?
C33 C32 N3 115.1 . . ?
C34 C33 C32 118.6 . . ?
C34 C33 C38 119.7 . . ?
C38 C33 C32 121.7 . . ?
C33 C34 C35 121.9 . . ?
C34 C35 C36 115.6 . . ?
C34 C35 C90 119.0 . . ?
C36 C35 C90 125.3 . . ?
C37 C36 C35 124.3 . . ?
C36 C37 C38 115.5 . . ?
C36 C37 C39 126.8 . . ?
C38 C37 C39 117.7 . . ?
C33 C38 C37 123.0 . . ?
C37 C39 N1 113.7 . . ?
N1 C40 C41 114.8 . . ?
C42 C41 C40 123.4 . . ?
C41 C42 C43 119.0 . . ?
C42 C43 N4 123.2 . . ?
C44 C43 N4 115.8 . . ?
C44 C43 C42 120.9 . . ?
N1 C44 C43 119.4 . . ?
O5 C45 N4 122.1 . . ?
O5 C45 C46 122.0 . . ?
N4 C45 C46 115.7 . . ?
C47 C46 C45 119.4 . . ?
C47 C46 C56 121.4 . . ?
C56 C46 C45 119.3 . . ?
C46 C47 C48 120.6 . . ?
C49 C48 C47 120.9 . . ?
C48 C49 C50 118.9 . . ?
C48 C49 C57 119.9 . . ?
C57 C49 C50 121.1 . . ?
O7 C50 N8 119.1 . . ?
O7 C50 C49 126.5 . . ?
N8 C50 C49 114.4 . . ?
O8 C51 N8 120.8 . . ?
O8 C51 C52 121.4 . . ?
N8 C51 C52 117.8 . . ?
C53 C52 C51 122.6 . . ?
C57 C52 C51 119.7 . . ?
C57 C52 C53 117.7 . . ?
C54 C53 C52 123.2 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 119.5 . . ?
C54 C55 C58 119.4 . . ?
C56 C55 C58 120.9 . . ?
C46 C56 C57 118.2 . . ?
C55 C56 C46 122.1 . . ?
C55 C56 C57 119.7 . . ?
C49 C57 C56 119.0 . . ?
C52 C57 C49 121.2 . . ?
C52 C57 C56 119.8 . . ?
O6 C58 N4 118.2 . . ?
O6 C58 C55 125.7 . . ?
N4 C58 C55 116.0 . . ?
C60 C59 N8 116.2 . . ?
C63 C59 N8 120.8 . . ?
C63 C59 C60 122.8 . . ?
C59 C60 C61 116.1 . . ?
C62 C61 C60 120.0 . . ?
N12 C62 C61 118.2 . . ?
C59 C63 N12 120.4 . . ?
N12 C64 C3 108.7 . . ?
N10 C65 C5 110.9 . . ?
C67 C66 N10 123.1 . . ?
C66 C67 C68 119.8 . . ?
C69 C68 C67 116.7 . . ?
C68 C69 N9 118.8 . . ?
C70 C69 N9 118.5 . . ?
C70 C69 C68 122.6 . . ?
N10 C70 C69 119.1 . . ?
O12 C71 N9 121.7 . . ?
O12 C71 C72 121.8 . . ?
N9 C71 C72 116.5 . . ?
C73 C72 C71 120.9 . . ?
C82 C72 C71 119.7 . . ?
C82 C72 C73 119.4 . . ?
C74 C73 C72 123.3 . . ?
C73 C74 C75 117.2 . . ?
C74 C75 C76 116.5 . . ?
C74 C75 C83 122.3 . . ?
C83 C75 C76 121.2 . . ?
O10 C76 N5 118.9 . . ?
O10 C76 C75 126.3 . . ?
N5 C76 C75 114.8 . . ?
O9 C77 N5 118.5 . . ?
O9 C77 C78 123.7 . . ?
N5 C77 C78 117.8 . . ?
C79 C78 C77 120.8 . . ?
C79 C78 C83 119.2 . . ?
C83 C78 C77 119.9 . . ?
C80 C79 C78 119.9 . . ?
C81 C80 C79 122.0 . . ?
C80 C81 C82 119.9 . . ?
C80 C81 C84 119.7 . . ?
C82 C81 C84 120.2 . . ?
C72 C82 C81 122.5 . . ?
C72 C82 C83 119.1 . . ?
C81 C82 C83 118.4 . . ?
C78 C83 C75 120.9 . . ?
C78 C83 C82 120.5 . . ?
C82 C83 C75 118.5 . . ?
O11 C84 N9 121.2 . . ?
O11 C84 C81 124.5 . . ?
N9 C84 C81 114.1 . . ?
N5 C85 C86 116.4 . . ?
C89 C85 N5 124.5 . . ?
C89 C85 C86 119.1 . . ?
N2 C86 C85 121.2 . . ?
C88 C87 N2 122.7 . . ?
C87 C88 C89 119.8 . . ?
C85 C89 C88 119.0 . . ?
C35 C90 N2 110.3 . . ?
C9S O2S C1S 120.2 . . ?
O1S C1S O2S 114.8 . . ?
O1S C1S C2S 125.5 . . ?
C2S C1S O2S 119.6 . . ?
C3S C2S C1S 119.3 . . ?
O3S C3S C4S 114.2 . . ?
C2S C3S O3S 124.3 . . ?
C2S C3S C4S 121.3 . . ?
C5S C4S C3S 125.1 . . ?
C9S C4S C3S 117.0 . . ?
C9S C4S C5S 117.7 . . ?
C6S C5S C4S 122.1 . . ?
C5S C6S C7S 118.6 . . ?
O4S C7S C6S 117.4 . . ?
C8S C7S O4S 122.5 . . ?
C8S C7S C6S 120.0 . . ?
C7S C8S C9S 119.9 . . ?
O2S C9S C8S 116.0 . . ?
C4S C9S O2S 122.4 . . ?
C4S C9S C8S 121.6 . . ?
C10S O11S C18S 119.9 . . ?
O10S C10S O11S 115.1 . . ?
O10S C10S C11S 125.6 . . ?
O11S C10S C11S 119.1 . . ?
C12S C11S C10S 121.3 . . ?
O12S C12S C11S 122.1 . . ?
O12S C12S C13S 117.9 . . ?
C11S C12S C13S 120.0 . . ?
C12S C13S C18S 117.6 . . ?
C14S C13S C12S 125.6 . . ?
C14S C13S C18S 116.7 . . ?
C15S C14S C13S 121.5 . . ?
C14S C15S C16S 119.0 . . ?
O13S C16S C15S 116.6 . . ?
O13S C16S C17S 122.2 . . ?
C17S C16S C15S 121.2 . . ?
C18S C17S C16S 117.5 . . ?
O11S C18S C13S 121.9 . . ?
C17S C18S O11S 114.1 . . ?
C17S C18S C13S 124.0 . . ?
C178 N13 C182 117.8 . . ?
C181 N13 C178 121.1 . . ?
C181 N13 C182 121.0 . . ?
C120 N14 C122 121.7 . . ?
C121 N14 C120 118.6 . . ?
C121 N14 C122 119.6 . . ?
C130 N15 C129 119.1 . . ?
C130 N15 C134 122.9 . . ?
C134 N15 C129 118.0 . . ?
C133 N16 C149 116.6 . . ?
C150 N16 C133 118.7 . . ?
C150 N16 C149 124.6 . . ?
C111 N17 C117 116.4 . . ?
C112 N17 C111 125.2 . . ?
C112 N17 C117 118.3 . . ?
C168 N18 C169 123.8 . . ?
C168 N18 C177 119.2 . . ?
C169 N18 C177 116.9 . . ?
C161 N19 C163 116.6 . . ?
C176 N19 C161 118.2 . . ?
C176 N19 C163 125.2 . . ?
C101 N20 C103 114.8 . . ?
C107 N20 C101 118.0 . . ?
C107 N20 C103 127.1 . . ?
C140 N21 C142 124.6 . . ?
C140 N21 C151 119.4 . . ?
C142 N21 C151 115.4 . . ?
C152 N22 C155 122.9 . . ?
C152 N22 C156 119.4 . . ?
C155 N22 C156 117.7 . . ?
C158 N23 C157 119.4 . . ?
C158 N23 C162 121.7 . . ?
C162 N23 C157 118.8 . . ?
C98 N24 C97 121.3 . . ?
C102 N24 C97 118.4 . . ?
C102 N24 C98 120.3 . . ?
C92 C91 C96 119.7 . . ?
C92 C91 C97 119.4 . . ?
C96 C91 C97 120.8 . . ?
C91 C92 C93 120.3 . . ?
C92 C93 C156 118.7 . . ?
C94 C93 C92 120.7 . . ?
C94 C93 C156 120.6 . . ?
C93 C94 C95 119.6 . . ?
C94 C95 C96 121.5 . . ?
C94 C95 C157 118.4 . . ?
C96 C95 C157 120.1 . . ?
C95 C96 C91 117.9 . . ?
N24 C97 C91 109.6 . . ?
C99 C98 N24 118.9 . . ?
C98 C99 C100 123.0 . . ?
C99 C100 C101 117.7 . . ?
C100 C101 N20 120.0 . . ?
C102 C101 N20 120.6 . . ?
C102 C101 C100 119.3 . . ?
N24 C102 C101 120.6 . . ?
O18 C103 N20 122.4 . . ?
O18 C103 C104 124.4 . . ?
N20 C103 C104 113.2 . . ?
C105 C104 C103 120.7 . . ?
C116 C104 C103 119.8 . . ?
C116 C104 C105 119.5 . . ?
C104 C105 C114 119.1 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 C114 120.9 . . ?
C105 C106 C107 121.5 . . ?
C108 C106 C105 117.3 . . ?
C108 C106 C107 121.2 . . ?
O17 C107 N20 121.9 . . ?
O17 C107 C106 120.9 . . ?
N20 C107 C106 117.1 . . ?
C109 C108 C106 122.7 . . ?
C108 C109 C110 118.2 . . ?
C109 C110 C111 116.9 . . ?
C114 C110 C109 121.5 . . ?
C114 C110 C111 121.4 . . ?
O19 C111 N17 117.9 . . ?
O19 C111 C110 125.8 . . ?
N17 C111 C110 116.0 . . ?
O20 C112 N17 121.6 . . ?
O20 C112 C113 123.8 . . ?
N17 C112 C113 114.4 . . ?
C114 C113 C112 119.6 . . ?
C115 C113 C112 119.1 . . ?
C115 C113 C114 121.3 . . ?
C110 C114 C105 119.3 . . ?
C110 C114 C113 122.6 . . ?
C113 C114 C105 118.1 . . ?
C113 C115 C116 120.5 . . ?
C104 C116 C115 121.4 . . ?
C118 C117 N17 120.4 . . ?
C118 C117 C121 121.3 . . ?
C121 C117 N17 118.3 . . ?
C117 C118 C119 119.4 . . ?
C120 C119 C118 117.9 . . ?
C119 C120 N14 123.6 . . ?
N14 C121 C117 119.2 . . ?
N14 C122 C123 111.7 . . ?
C124 C123 C122 118.8 . . ?
C128 C123 C122 122.2 . . ?
C128 C123 C124 118.9 . . ?
C125 C124 C123 120.3 . . ?
C124 C125 C182 121.9 . . ?
C126 C125 C124 121.9 . . ?
C126 C125 C182 116.1 . . ?
C125 C126 C127 118.8 . . ?
C126 C127 C129 118.2 . . ?
C128 C127 C126 119.1 . . ?
C128 C127 C129 122.5 . . ?
C123 C128 C127 120.9 . . ?
N15 C129 C127 111.8 . . ?
N15 C130 C131 119.0 . . ?
C130 C131 C132 120.4 . . ?
C133 C132 C131 119.3 . . ?
C132 C133 N16 121.2 . . ?
C134 C133 N16 119.0 . . ?
C134 C133 C132 119.7 . . ?
C133 C134 N15 118.8 . . ?
C137 C136 C147 120.4 . . ?
C137 C136 C150 119.7 . . ?
C147 C136 C150 120.0 . . ?
C136 C137 C138 119.4 . . ?
C139 C138 C137 120.7 . . ?
C138 C139 C140 121.3 . . ?
C138 C139 C148 121.1 . . ?
C148 C139 C140 117.6 . . ?
O21 C140 N21 122.6 . . ?
O21 C140 C139 118.7 . . ?
N21 C140 C139 118.6 . . ?
O22 C142 N21 121.1 . . ?
O22 C142 C143 121.5 . . ?
N21 C142 C143 117.3 . . ?
C144 C143 C142 119.5 . . ?
C144 C143 C148 123.1 . . ?
C148 C143 C142 117.4 . . ?
C143 C144 C145 117.8 . . ?
C146 C145 C144 122.4 . . ?
C145 C146 C147 120.5 . . ?
C145 C146 C149 121.3 . . ?
C147 C146 C149 118.2 . . ?
C136 C147 C146 122.0 . . ?
C148 C147 C136 120.4 . . ?
C148 C147 C146 117.6 . . ?
C143 C148 C139 123.6 . . ?
C143 C148 C147 118.4 . . ?
C147 C148 C139 117.9 . . ?
O24 C149 N16 120.8 . . ?
O24 C149 C146 121.7 . . ?
N16 C149 C146 117.6 . . ?
O23 C150 N16 120.1 . . ?
O23 C150 C136 122.3 . . ?
N16 C150 C136 117.5 . . ?
C152 C151 N21 120.4 . . ?
C152 C151 C153 120.3 . . ?
C153 C151 N21 119.3 . . ?
N22 C152 C151 121.4 . . ?
C151 C153 C154 117.3 . . ?
C155 C154 C153 120.5 . . ?
N22 C155 C154 117.4 . . ?
C93 C156 N22 112.2 . . ?
N23 C157 C95 113.3 . . ?
N23 C158 C159 120.8 . . ?
C160 C159 C158 117.4 . . ?
C159 C160 C161 121.2 . . ?
C160 C161 N19 121.3 . . ?
C162 C161 N19 119.4 . . ?
C162 C161 C160 119.3 . . ?
C161 C162 N23 119.4 . . ?
O14 C163 N19 121.8 . . ?
O14 C163 C164 122.9 . . ?
N19 C163 C164 115.4 . . ?
C165 C164 C163 119.3 . . ?
C165 C164 C172 120.9 . . ?
C172 C164 C163 119.8 . . ?
C164 C165 C166 121.1 . . ?
C167 C166 C165 119.3 . . ?
C166 C167 C168 121.2 . . ?
C166 C167 C171 121.0 . . ?
C171 C167 C168 117.8 . . ?
O16 C168 N18 120.6 . . ?
O16 C168 C167 118.9 . . ?
N18 C168 C167 120.5 . . ?
O15 C169 N18 119.6 . . ?
O15 C169 C170 123.6 . . ?
N18 C169 C170 116.8 . . ?
C171 C170 C169 118.8 . . ?
C175 C170 C169 120.2 . . ?
C175 C170 C171 121.0 . . ?
C167 C171 C172 118.6 . . ?
C170 C171 C167 122.1 . . ?
C170 C171 C172 119.2 . . ?
C164 C172 C171 119.0 . . ?
C164 C172 C173 122.8 . . ?
C171 C172 C173 118.1 . . ?
C172 C173 C176 118.2 . . ?
C174 C173 C172 119.1 . . ?
C174 C173 C176 122.7 . . ?
C173 C174 C175 122.4 . . ?
C170 C175 C174 120.2 . . ?
O13 C176 N19 120.5 . . ?
O13 C176 C173 121.1 . . ?
N19 C176 C173 118.4 . . ?
C178 C177 N18 118.8 . . ?
C178 C177 C179 119.4 . . ?
C179 C177 N18 121.8 . . ?
N13 C178 C177 120.2 . . ?
C180 C179 C177 118.8 . . ?
C179 C180 C181 119.8 . . ?
N13 C181 C180 120.8 . . ?
N13 C182 C125 111.7 . . ?
C28S O20S C20S 120.2 . . ?
O21S C20S O20S 104.5 . . ?
O21S C20S C21S 141.2 . . ?
C21S C20S O20S 113.3 . . ?
C22S C21S C20S 134.0 . . ?
O22S C22S C23S 105.7 . . ?
C21S C22S O22S 136.9 . . ?
C21S C22S C23S 117.4 . . ?
C26S C27S C28S 120.0 . . ?
C27S C26S O23S 122.3 . . ?
C27S C26S C25S 120.0 . . ?
C25S C26S O23S 117.4 . . ?
C26S C25S C24S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C24S C23S C22S 127.2 . . ?
C28S C23S C22S 112.7 . . ?
C28S C23S C24S 120.0 . . ?
O20S C28S C27S 117.8 . . ?
O20S C28S C23S 122.2 . . ?
C23S C28S C27S 120.0 . . ?
C30S O30S C38S 122.8 . . ?
O30S C30S C31S 117.7 . . ?
O31S C30S O30S 117.8 . . ?
O31S C30S C31S 124.6 . . ?
C32S C31S C30S 120.2 . . ?
O32S C32S C31S 122.9 . . ?
O32S C32S C33S 116.8 . . ?
C31S C32S C33S 120.3 . . ?
C34S C33S C32S 122.7 . . ?
C34S C33S C38S 121.7 . . ?
C38S C33S C32S 115.4 . . ?
C33S C34S C35S 119.8 . . ?
C34S C35S C36S 118.8 . . ?
O33S C36S C35S 119.3 . . ?
C37S C36S O33S 118.8 . . ?
C37S C36S C35S 121.9 . . ?
C36S C37S C38S 119.3 . . ?
O30S C38S C33S 123.4 . . ?
O30S C38S C37S 118.0 . . ?
C33S C38S C37S 118.5 . . ?
O40S C40S C41S 115.6 . . ?
O40S C40S C47S 119.0 . . ?
C47S C40S C41S 125.2 . . ?
C42S C41S C40S 118.6 . . ?
C46S C41S C40S 125.6 . . ?
C46S C41S C42S 115.8 . . ?
C43S C42S C41S 123.5 . . ?
C42S C43S C44S 116.4 . . ?
O42S C44S C43S 116.4 . . ?
O42S C44S C45S 120.5 . . ?
C45S C44S C43S 123.1 . . ?
C46S C45S C44S 115.7 . . ?
O41S C46S C45S 115.8 . . ?
C41S C46S O41S 118.8 . . ?
C41S C46S C45S 125.3 . . ?
O52S C52S C51S 113.8 . . ?
O52S C52S C53S 126.1 . . ?
C53S C52S C51S 120.0 . . ?
C58S O51S C50S 120.0 . . ?
O50S C50S O51S 125.1 . . ?
O50S C50S C51S 114.9 . . ?
C51S C50S O51S 120.0 . . ?
C50S C51S C52S 120.0 . . ?
C54S C53S C52S 120.0 . . ?
C54S C53S C58S 120.0 . . ?
C58S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S O53S 117.9 . . ?
C55S C56S C57S 120.0 . . ?
C57S C56S O53S 121.9 . . ?
C58S C57S C56S 120.0 . . ?
O51S C58S C53S 120.0 . . ?
O51S C58S C57S 120.0 . . ?
C57S C58S C53S 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.056 -0.773 -0.087 5340.7 866.5 ?
2 0.046 0.024 0.800 0.0 0.0 ?
3 0.046 0.944 0.859 0.0 0.0 ?
4 0.046 0.976 0.170 0.0 0.0 ?
5 0.046 0.984 0.156 0.0 0.0 ?
6 0.056 0.016 0.800 0.0 0.0 ?
7 0.056 0.984 0.148 0.0 0.0 ?
8 0.065 0.136 0.615 0.0 0.0 ?
9 0.065 0.992 0.163 0.0 0.0 ?
10 0.074 0.136 0.630 0.0 0.0 ?
11 0.074 0.992 0.185 0.0 0.0 ?
12 0.083 0.256 0.585 0.0 0.0 ?
13 0.093 0.152 0.648 0.0 0.0 ?
14 0.093 0.568 0.037 0.0 0.0 ?
15 0.102 0.048 0.104 0.0 0.0 ?
16 0.111 0.048 0.119 0.0 0.0 ?
17 0.111 0.488 0.119 0.0 0.0 ?
18 0.111 0.496 0.126 0.0 0.0 ?
19 0.111 0.536 0.393 0.0 0.0 ?
20 0.120 0.304 0.600 0.0 0.0 ?
21 0.120 0.416 0.704 0.0 0.0 ?
22 0.120 0.976 0.556 0.0 0.0 ?
23 0.130 0.992 0.133 0.0 0.0 ?
24 0.139 0.968 0.578 0.0 0.0 ?
25 0.148 0.304 0.644 0.0 0.0 ?
26 0.148 0.312 0.637 0.0 0.0 ?
27 0.157 0.248 0.452 0.0 0.0 ?
28 0.157 0.312 0.644 0.0 0.0 ?
29 0.157 0.408 0.163 0.0 0.0 ?
30 0.185 0.960 0.644 0.0 0.0 ?
31 0.194 0.416 0.378 0.0 0.0 ?
32 0.194 0.880 0.667 0.0 0.0 ?
33 0.213 0.432 0.385 0.0 0.0 ?
34 0.222 0.216 0.452 0.0 0.0 ?
35 0.222 0.944 0.867 0.0 0.0 ?
36 0.236 0.176 0.059 0.0 0.0 ?
37 0.241 0.872 0.141 0.0 0.0 ?
38 0.250 0.048 0.652 0.0 0.0 ?
39 0.259 0.320 0.604 0.0 0.0 ?
40 0.278 0.704 0.474 0.0 -0.0 ?
41 0.278 0.760 0.985 0.0 0.0 ?
42 0.287 0.000 0.793 0.0 0.0 ?
43 0.287 0.352 0.541 0.0 0.0 ?
44 0.287 0.848 0.541 0.0 0.0 ?
45 0.301 0.344 0.548 0.0 0.0 ?
46 0.296 0.512 0.807 0.0 0.0 ?
47 0.296 0.576 0.467 0.0 0.0 ?
48 0.296 0.720 0.452 0.0 0.0 ?
49 0.296 0.872 0.015 0.0 0.0 ?
50 0.315 0.056 0.496 0.0 0.0 ?
51 0.315 0.288 0.000 0.0 0.0 ?
52 0.315 0.488 0.541 0.0 0.0 ?
53 0.315 0.576 0.474 0.0 0.0 ?
54 0.324 0.296 0.015 0.0 0.0 ?
55 0.324 0.568 0.474 0.0 0.0 ?
56 0.324 0.728 0.667 0.0 0.0 ?
57 0.333 0.296 0.022 0.0 0.0 ?
58 0.333 0.512 0.563 0.0 0.0 ?
59 0.333 0.728 0.674 0.0 0.0 ?
60 0.333 0.824 0.459 0.0 0.0 ?
61 0.333 0.832 0.467 0.0 0.0 ?
62 0.343 0.104 0.504 0.0 0.0 ?
63 0.343 0.208 0.296 0.0 0.0 ?
64 0.343 0.512 0.541 0.0 0.0 ?
65 0.343 0.824 0.467 0.0 0.0 ?
66 0.343 0.832 0.719 0.0 0.0 ?
67 0.352 0.936 0.652 0.0 0.0 ?
68 0.361 0.064 0.244 0.0 0.0 ?
69 0.375 0.008 0.533 0.0 0.0 ?
70 0.370 0.580 0.733 0.0 0.0 ?
71 0.370 0.720 0.793 0.0 0.0 ?
72 0.370 0.856 0.719 0.0 0.0 ?
73 0.370 0.864 0.363 0.0 0.0 ?
74 0.380 0.224 0.200 0.0 0.0 ?
75 0.380 0.384 0.881 0.0 -0.0 ?
76 0.380 0.480 0.985 0.0 0.0 ?
77 0.380 0.856 0.370 0.0 0.0 ?
78 0.394 0.008 0.541 0.0 0.0 ?
79 0.389 0.472 0.822 0.0 0.0 ?
80 0.389 0.480 0.993 0.0 0.0 ?
81 0.389 0.488 0.133 0.0 0.0 ?
82 0.389 0.488 0.800 0.0 0.0 ?
83 0.389 0.488 0.978 0.0 0.0 ?
84 0.389 0.496 0.126 0.0 0.0 ?
85 0.389 0.856 0.726 0.0 0.0 ?
86 0.389 0.872 0.370 0.0 0.0 ?
87 0.398 0.384 0.889 0.0 0.0 ?
88 0.398 0.480 0.822 0.0 0.0 ?
89 0.398 0.488 0.985 0.0 0.0 ?
90 0.398 0.496 0.133 0.0 0.0 ?
91 0.398 0.720 0.815 0.0 0.0 ?
92 0.407 0.376 0.059 0.0 0.0 ?
93 0.407 0.376 0.896 0.0 0.0 ?
94 0.407 0.504 0.793 0.0 0.0 ?
95 0.407 0.512 0.474 0.0 0.0 ?
96 0.407 0.512 0.785 0.0 0.0 ?
97 0.407 0.520 0.459 0.0 0.0 ?
98 0.407 0.520 0.644 0.0 0.0 ?
99 0.407 0.528 0.778 0.0 0.0 ?
100 0.417 0.216 0.504 0.0 0.0 ?
101 0.417 0.256 0.859 0.0 0.0 ?
102 0.417 0.512 0.489 0.0 0.0 ?
103 0.417 0.520 0.785 0.0 0.0 ?
104 0.417 0.672 0.859 0.0 0.0 ?
105 0.426 0.048 0.770 0.0 0.0 ?
106 0.426 0.192 0.844 0.0 0.0 ?
107 0.426 0.232 0.496 0.0 0.0 ?
108 0.426 0.328 0.926 0.0 0.0 ?
109 0.426 0.336 0.593 0.0 0.0 ?
110 0.426 0.504 0.807 0.0 0.0 ?
111 0.426 0.520 0.481 0.0 0.0 ?
112 0.426 0.520 0.793 0.0 0.0 ?
113 0.435 0.136 0.393 0.0 0.0 ?
114 0.435 0.144 0.867 0.0 0.0 ?
115 0.441 0.307 0.622 0.0 0.0 ?
116 0.438 0.326 0.613 0.0 0.0 ?
117 0.435 0.336 0.600 0.0 0.0 ?
118 0.435 0.400 0.696 0.0 0.0 ?
119 0.440 0.504 0.815 0.0 0.0 ?
120 0.435 0.528 0.481 0.0 0.0 ?
121 0.435 0.552 0.430 0.0 0.0 ?
122 0.435 0.840 0.756 0.0 0.0 ?
123 0.444 0.024 0.304 0.0 0.0 ?
124 0.444 0.080 0.756 0.0 0.0 ?
125 0.444 0.564 0.430 0.0 0.0 ?
126 0.444 0.608 0.237 0.0 0.0 ?
127 0.444 0.608 0.400 0.0 0.0 ?
128 0.444 0.696 0.852 0.0 0.0 ?
129 0.454 0.704 0.844 0.0 0.0 ?
130 0.444 0.928 0.200 0.0 0.0 ?
131 0.454 0.184 0.859 0.0 0.0 ?
132 0.454 0.456 0.519 0.0 0.0 ?
133 0.454 0.536 0.496 0.0 0.0 ?
134 0.454 0.536 0.526 0.0 0.0 ?
135 0.454 0.536 0.793 0.0 0.0 ?
136 0.454 0.848 0.756 0.0 0.0 ?
137 0.463 0.432 0.704 0.0 0.0 ?
138 0.463 0.496 0.156 0.0 0.0 ?
139 0.463 0.696 0.852 0.0 0.0 ?
140 0.463 0.864 0.400 0.0 0.0 ?
141 0.463 0.888 0.896 0.0 0.0 ?
142 0.463 0.936 0.207 0.0 0.0 ?
143 0.477 0.272 0.822 0.0 0.0 ?
144 0.472 0.400 0.059 0.0 0.0 ?
145 0.472 0.440 0.704 0.0 0.0 ?
146 0.472 0.504 0.156 0.0 0.0 ?
147 0.472 0.512 0.148 0.0 0.0 ?
148 0.477 0.640 0.748 0.0 0.0 ?
149 0.472 0.696 0.859 0.0 0.0 ?
150 0.472 0.704 0.852 0.0 0.0 ?
151 0.472 0.808 0.956 0.0 0.0 ?
152 0.472 0.928 0.215 0.0 0.0 ?
153 0.481 0.248 0.156 0.0 0.0 ?
154 0.481 0.256 0.504 0.0 0.0 ?
155 0.481 0.264 0.141 0.0 0.0 ?
156 0.481 0.272 0.889 0.0 0.0 ?
157 0.481 0.280 0.904 0.0 0.0 ?
158 0.491 0.360 0.252 0.0 0.0 ?
159 0.481 0.368 0.926 0.0 0.0 ?
160 0.481 0.384 0.919 0.0 0.0 ?
161 0.481 0.504 0.163 0.0 0.0 ?
162 0.481 0.512 0.156 0.0 0.0 ?
163 0.486 0.512 0.822 0.0 0.0 ?
164 0.481 0.520 0.148 0.0 0.0 ?
165 0.481 0.600 0.081 0.0 0.0 ?
166 0.486 0.640 0.393 0.0 0.0 ?
167 0.481 0.696 0.867 0.0 0.0 ?
168 0.481 0.800 0.963 0.0 0.0 ?
169 0.481 0.856 0.096 0.0 0.0 ?
170 0.481 0.880 0.911 0.0 0.0 ?
171 0.481 0.896 0.896 0.0 0.0 ?
172 0.491 0.280 0.141 0.0 0.0 ?
173 0.491 0.472 0.178 0.0 0.0 ?
174 0.491 0.512 0.163 0.0 0.0 ?
175 0.491 0.608 0.926 0.0 0.0 ?
176 0.495 0.808 0.963 0.0 0.0 ?
177 0.491 0.816 0.956 0.0 0.0 ?
178 0.491 0.936 0.215 0.0 0.0 ?
179 0.491 0.976 0.193 0.0 0.0 ?
180 0.500 0.080 0.104 0.0 0.0 ?
181 0.505 0.192 0.037 0.0 0.0 ?
182 0.500 0.276 0.148 0.0 0.0 ?
183 0.500 0.288 0.141 0.0 0.0 ?
184 0.500 0.392 0.919 0.0 0.0 ?
185 0.500 0.400 0.911 0.0 0.0 ?
186 0.500 0.472 0.185 0.0 0.0 ?
187 0.500 0.480 0.178 0.0 0.0 ?
188 0.500 0.520 0.822 0.0 0.0 ?
189 0.500 0.528 0.815 0.0 0.0 ?
190 0.500 0.600 0.089 0.0 0.0 ?
191 0.500 0.608 0.081 0.0 0.0 ?
192 0.509 0.640 0.748 0.0 0.0 ?
193 0.500 0.712 0.859 0.0 0.0 ?
194 0.500 0.724 0.852 0.0 0.0 ?
195 0.500 0.920 0.896 0.0 0.0 ?
196 0.509 0.024 0.807 0.0 0.0 ?
197 0.509 0.064 0.785 0.0 0.0 ?
198 0.509 0.184 0.044 0.0 0.0 ?
199 0.514 0.360 0.607 0.0 0.0 ?
200 0.509 0.392 0.074 0.0 0.0 ?
201 0.514 0.488 0.178 0.0 0.0 ?
202 0.509 0.488 0.837 0.0 0.0 ?
203 0.509 0.528 0.822 0.0 0.0 ?
204 0.509 0.720 0.859 0.0 0.0 ?
205 0.519 0.104 0.104 0.0 0.0 ?
206 0.519 0.120 0.089 0.0 0.0 ?
207 0.519 0.144 0.904 0.0 0.0 ?
208 0.519 0.200 0.037 0.0 0.0 ?
209 0.519 0.304 0.133 0.0 0.0 ?
210 0.523 0.360 0.252 0.0 0.0 ?
211 0.519 0.400 0.919 0.0 0.0 ?
212 0.519 0.480 0.852 0.0 0.0 ?
213 0.519 0.488 0.844 0.0 0.0 ?
214 0.519 0.496 0.837 0.0 0.0 ?
215 0.519 0.616 0.081 0.0 0.0 ?
216 0.519 0.632 0.074 0.0 0.0 ?
217 0.519 0.720 0.096 0.0 0.0 ?
218 0.519 0.728 0.111 0.0 0.0 ?
219 0.523 0.728 0.178 0.0 0.0 ?
220 0.519 0.736 0.859 0.0 0.0 ?
221 0.519 0.744 0.496 0.0 0.0 ?
222 0.519 0.752 0.844 0.0 0.0 ?
223 0.528 0.072 0.785 0.0 0.0 ?
224 0.528 0.192 0.044 0.0 0.0 ?
225 0.528 0.296 0.148 0.0 0.0 ?
226 0.528 0.304 0.141 0.0 0.0 ?
227 0.528 0.488 0.852 0.0 0.0 ?
228 0.528 0.496 0.844 0.0 0.0 ?
229 0.528 0.560 0.296 0.0 0.0 ?
230 0.528 0.600 0.941 0.0 0.0 ?
231 0.537 0.064 0.793 0.0 0.0 ?
232 0.537 0.112 0.104 0.0 0.0 ?
233 0.537 0.136 0.600 0.0 0.0 ?
234 0.546 0.296 0.156 0.0 0.0 ?
235 0.537 0.304 0.148 0.0 0.0 ?
236 0.537 0.504 0.844 0.0 0.0 ?
237 0.537 0.568 0.296 0.0 0.0 ?
238 0.546 0.152 0.244 0.0 0.0 ?
239 0.546 0.464 0.207 0.0 0.0 ?
240 0.546 0.464 0.474 0.0 0.0 ?
241 0.546 0.464 0.504 0.0 0.0 ?
242 0.546 0.544 0.481 0.0 0.0 ?
243 0.559 0.693 0.378 0.0 0.0 ?
244 0.546 0.816 0.141 0.0 0.0 ?
245 0.556 0.072 0.800 0.0 0.0 ?
246 0.556 0.304 0.148 0.0 0.0 ?
247 0.556 0.392 0.600 0.0 0.0 ?
248 0.556 0.392 0.763 0.0 0.0 ?
249 0.556 0.436 0.570 0.0 0.0 ?
250 0.560 0.496 0.185 0.0 0.0 ?
251 0.562 0.674 0.387 0.0 0.0 ?
252 0.556 0.920 0.244 0.0 0.0 ?
253 0.556 0.976 0.696 0.0 0.0 ?
254 0.565 0.160 0.244 0.0 0.0 ?
255 0.565 0.448 0.570 0.0 0.0 ?
256 0.565 0.472 0.519 0.0 -0.0 ?
257 0.565 0.600 0.304 0.0 0.0 ?
258 0.565 0.664 0.400 0.0 0.0 ?
259 0.565 0.856 0.133 0.0 0.0 ?
260 0.565 0.864 0.607 0.0 0.0 ?
261 0.574 0.480 0.207 0.0 0.0 ?
262 0.574 0.480 0.519 0.0 0.0 ?
263 0.574 0.496 0.193 0.0 0.0 ?
264 0.574 0.664 0.407 0.0 0.0 ?
265 0.574 0.672 0.074 0.0 0.0 ?
266 0.574 0.768 0.504 0.0 0.0 ?
267 0.574 0.808 0.156 0.0 0.0 ?
268 0.574 0.952 0.230 0.0 0.0 ?
269 0.583 0.328 0.141 0.0 0.0 ?
270 0.583 0.480 0.215 0.0 0.0 ?
271 0.583 0.488 0.511 0.0 0.0 ?
272 0.583 0.744 0.141 0.0 0.0 ?
273 0.583 0.784 0.496 0.0 0.0 ?
274 0.593 0.472 0.222 0.0 0.0 ?
275 0.593 0.480 0.356 0.0 0.0 ?
276 0.593 0.480 0.541 0.0 0.0 ?
277 0.593 0.488 0.215 0.0 0.0 ?
278 0.593 0.488 0.526 0.0 0.0 ?
279 0.593 0.496 0.207 0.0 0.0 ?
280 0.593 0.624 0.104 0.0 0.0 ?
281 0.593 0.624 0.941 0.0 0.0 ?
282 0.602 0.280 0.185 0.0 0.0 ?
283 0.602 0.504 0.867 0.0 0.0 ?
284 0.602 0.512 0.015 0.0 0.0 ?
285 0.602 0.520 0.178 0.0 0.0 ?
286 0.602 0.616 0.111 0.0 0.0 ?
287 0.606 0.992 0.459 0.0 0.0 ?
288 0.611 0.128 0.630 0.0 0.0 ?
289 0.611 0.144 0.274 0.0 0.0 ?
290 0.611 0.504 0.874 0.0 0.0 ?
291 0.611 0.512 0.022 0.0 0.0 ?
292 0.611 0.512 0.200 0.0 0.0 ?
293 0.611 0.512 0.867 0.0 0.0 ?
294 0.611 0.520 0.007 0.0 0.0 ?
295 0.611 0.528 0.178 0.0 0.0 ?
296 0.620 0.144 0.630 0.0 0.0 ?
297 0.620 0.520 0.015 0.0 0.0 ?
298 0.620 0.616 0.119 0.0 -0.0 ?
299 0.620 0.776 0.800 0.0 0.0 ?
300 0.625 0.992 0.467 0.0 0.0 ?
301 0.630 0.136 0.637 0.0 0.0 ?
302 0.630 0.144 0.281 0.0 0.0 ?
303 0.630 0.280 0.207 0.0 0.0 ?
304 0.630 0.420 0.267 0.0 0.0 ?
305 0.639 0.936 0.756 0.0 0.0 ?
306 0.648 0.064 0.348 0.0 0.0 ?
307 0.657 0.168 0.281 0.0 0.0 ?
308 0.657 0.176 0.533 0.0 0.0 ?
309 0.657 0.488 0.459 0.0 0.0 ?
310 0.657 0.792 0.704 0.0 0.0 ?
311 0.657 0.896 0.496 0.0 0.0 ?
312 0.667 0.168 0.533 0.0 0.0 ?
313 0.667 0.176 0.541 0.0 0.0 ?
314 0.667 0.272 0.326 0.0 0.0 ?
315 0.667 0.488 0.437 0.0 0.0 ?
316 0.667 0.704 0.978 0.0 0.0 ?
317 0.676 0.272 0.333 0.0 0.0 ?
318 0.676 0.432 0.526 0.0 0.0 ?
319 0.676 0.704 0.985 0.0 0.0 ?
320 0.685 0.424 0.526 0.0 0.0 ?
321 0.685 0.512 0.459 0.0 0.0 ?
322 0.685 0.712 0.000 0.0 0.0 ?
323 0.685 0.944 0.504 0.0 0.0 ?
324 0.699 0.656 0.452 0.0 0.0 ?
325 0.704 0.128 0.985 0.0 0.0 ?
326 0.704 0.280 0.548 0.0 0.0 ?
327 0.704 0.424 0.533 0.0 0.0 ?
328 0.704 0.488 0.193 0.0 0.0 ?
329 0.713 0.000 0.207 0.0 0.0 ?
330 0.713 0.152 0.459 0.0 0.0 ?
331 0.713 0.648 0.459 0.0 0.0 ?
332 0.722 0.240 0.015 0.0 0.0 ?
333 0.722 0.296 0.526 0.0 -0.0 ?
334 0.741 0.680 0.396 0.0 0.0 ?
335 0.750 0.952 0.348 0.0 0.0 ?
336 0.759 0.128 0.859 0.0 0.0 ?
337 0.764 0.824 0.941 0.0 0.0 ?
338 0.778 0.056 0.133 0.0 0.0 ?
339 0.778 0.784 0.548 0.0 0.0 ?
340 0.787 0.568 0.615 0.0 0.0 ?
341 0.806 0.120 0.333 0.0 0.0 ?
342 0.806 0.584 0.622 0.0 0.0 ?
343 0.815 0.040 0.356 0.0 0.0 ?
344 0.843 0.592 0.837 0.0 0.0 ?
345 0.843 0.688 0.356 0.0 0.0 ?
346 0.843 0.752 0.548 0.0 0.0 ?
347 0.852 0.688 0.363 0.0 0.0 ?
348 0.852 0.696 0.356 0.0 0.0 ?
349 0.861 0.032 0.422 0.0 0.0 ?
350 0.870 0.008 0.867 0.0 0.0 ?
351 0.880 0.024 0.444 0.0 0.0 ?
352 0.880 0.584 0.296 0.0 0.0 ?
353 0.880 0.696 0.400 0.0 0.0 ?
354 0.889 0.464 0.607 0.0 0.0 ?
355 0.889 0.504 0.874 0.0 0.0 ?
356 0.889 0.512 0.881 0.0 0.0 ?
357 0.889 0.952 0.881 0.0 0.0 ?
358 0.898 0.952 0.896 0.0 0.0 ?
359 0.907 0.432 0.963 0.0 0.0 ?
360 0.907 0.848 0.352 0.0 0.0 ?
361 0.917 0.744 0.415 0.0 0.0 ?
362 0.926 0.008 0.815 0.0 0.0 ?
363 0.926 0.864 0.370 0.0 0.0 ?
364 0.935 0.008 0.837 0.0 0.0 ?
365 0.935 0.864 0.385 0.0 0.0 ?
366 0.944 0.016 0.852 0.0 0.0 ?
367 0.944 0.984 0.200 0.0 0.0 ?
368 0.954 0.016 0.844 0.0 0.0 ?
369 0.954 0.024 0.830 0.0 0.0 ?
370 0.954 0.056 0.141 0.0 0.0 ?
371 0.954 0.976 0.200 0.0 0.0 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj19808_0m
_database_code_depnum_ccdc_archive 'CCDC 2076467'
loop_
_audit_author_name
_audit_author_address
'Shuai Fang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(Br), C90 H53 N12 O12, C10 H8 O, 2(H2 O)'
_chemical_formula_sum            'C100 H65 Br6 N12 O15'
_chemical_formula_weight         2154.10
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.8016(17)
_cell_length_b                   21.9859(17)
_cell_length_c                   28.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.666(6)
_cell_angle_gamma                90
_cell_volume                     11142.9(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.50
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1770 before and 0.1047 after correction. The Ratio of minimum to maximum transmission is 0.4494. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2021
_diffrn_reflns_av_unetI/netI     0.3486
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45398
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.635
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                6839
_reflns_number_total             19832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.262
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details 
;
 Flack x determined using 695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         19832
_refine_ls_number_restraints     983
_refine_ls_R_factor_all          0.2889
_refine_ls_R_factor_gt           0.1777
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3724
_refine_ls_wR_factor_ref         0.4512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-C102
 1.42 with sigma of 0.02
 Br1-H97
 2.2 with sigma of 0.02
 C102-C101 = C93-C102 = C94-C93 = C99-C94 = C99-C100 = C101-C100 = C99-C98 =
 C98-C97 = C97-C96 = C96-C95 = C95-C94
 1.39 with sigma of 0.02
 N11-C92
 1.5 with sigma of 0.01
 C101-O13 \\sim O13-C93
 with sigma of 0.02
3. Restrained planarity
 O13, C93, C101, C102
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C40 \\sim C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100
\\sim C101 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N3 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O13 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim
C100 \\sim C101 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C14 \\sim O1 \\sim C50 \\sim N4 \\sim C49 \\sim C51 \\sim C59 \\sim C57 \\sim
C48 \\sim O2 \\sim C52 \\sim C60 \\sim C61 \\sim C56 \\sim C47 \\sim C53 \\sim
N3 \\sim C62 \\sim C46 \\sim C55 \\sim C54 \\sim C63 \\sim C64 \\sim C45 \\sim
C58 \\sim C1 \\sim O3 \\sim N7 \\sim O4 \\sim C2 \\sim C6 \\sim C43 \\sim C3
\\sim C5 \\sim C44 \\sim C42 \\sim C4 \\sim C7 \\sim C65 \\sim N10 \\sim C41
\\sim N1 \\sim N2 \\sim C40 \\sim C39 \\sim C8 \\sim C12 \\sim C66 \\sim C70
\\sim C35 \\sim C9 \\sim C11 \\sim C67 \\sim C69 \\sim C34 \\sim C36 \\sim C10
\\sim N6 \\sim C68 \\sim N5 \\sim C33 \\sim C37 \\sim C26 \\sim C13 \\sim C86
\\sim C72 \\sim C32 \\sim C38 \\sim C92 \\sim O9 \\sim C23 \\sim O10 \\sim O5
\\sim C83 \\sim O0AA \\sim C73 \\sim N12 \\sim N11 \\sim C22 \\sim C24 \\sim
C15 \\sim C82 \\sim C84 \\sim C74 \\sim C28 \\sim C31 \\sim C88 \\sim C91 \\sim
C21 \\sim C25 \\sim C16 \\sim C81 \\sim C85 \\sim C75 \\sim C27 \\sim C30 \\sim
C87 \\sim C90 \\sim C20 \\sim C17 \\sim C80 \\sim C76 \\sim N9 \\sim C29 \\sim
N8 \\sim C89 \\sim C19 \\sim C18 \\sim C79 \\sim C77 \\sim O11 \\sim O12 \\sim
O8 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: Br2A(0.5) Br1(0.5) Br3(0.5) Br7(0.5)
6.a Free rotating group:
 O14(H14A,H14B), O6(H6A,H6B)
6.b :
 C98(C93,C94,C95,C96,C97,C99,C100,C101,C102)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C32(H32A,H32B), C39(H39A,H39B), C64(H64A,H64B), C65(H65A,H65B),
 C92(H92A,H92B)
6.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C42(H42), C41(H41), C40(H40), C2(H2), C4(H4), C6(H6), C10(H10),
 C9(H9), C8(H8), C12(H12), C15(H15), C16(H16), C21(H21), C22(H22), C28(H28),
 C31(H31), C30(H30), C29(H29), C34(H34), C38(H38), C36(H36), C47(H47), C48(H48),
  C53(H53), C54(H54), C60(H60), C63(H63), C62(H62), C61(H61), C68(H68),
 C67(H67), C66(H66), C74(H74), C75(H75), C81(H81), C82(H82), C88(H88), C91(H91),
  C90(H90), C89(H89), C98(H98), C93(H93), C95(H95), C96(H96), C97(H97),
 C100(H100), C101(H101)
6.e Fitted hexagon refined as free rotating group:
 N4(C51,C52,C57,C49,C50), N10(C44,C43,C42,C41,C40), C2(C3,C4,C5,C6,C1),
 C11(C10,C9,C8,N1,C12), C25(C20,C19,N9,C18,C17), C26(C23,C24,C14,C13,N6),
 C27(C28,N12,C31,C30,C29), C35(C34,C33,C38,C37,C36), C59(C60,N3,C63,C62,C61),
 C69(C68,C67,C66,N2,C70), C84(C83,C86,N5,C72,C73), C85(C76,C77,N8,C79,C80),
 C87(C88,N11,C91,C90,C89)
6.f Tetrahedral OH refined with riding coordinates:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1A Br 0.500000 0.409090 0.500000 0.0508(12) Uani 1 2 d S T P . .
Br0A Br 0.500000 0.664520 0.500000 0.0499(12) Uani 1 2 d S T P . .
Br2A Br 0.119330 0.755440 0.067290 0.099(4) Uani 0.5 1 d . . . . .
Br4 Br 0.127120 0.337700 0.078970 0.127(2) Uani 1 1 d . . . . .
Br5 Br -0.175920 0.538390 0.116480 0.149(3) Uani 1 1 d . . . . .
Br1 Br 0.450210 0.744860 0.215660 0.092(3) Uani 0.5 1 d D . . . .
Br2 Br 0.681060 0.531850 0.281150 0.1200(19) Uani 1 1 d . . . . .
Br3 Br 0.042900 0.421770 0.205820 0.119(4) Uani 0.5 1 d . . . . .
Br7 Br 0.040700 0.640400 0.202910 0.103(3) Uani 0.5 1 d . . . . .
O1 O 0.263630 0.374220 0.017250 0.057(5) Uani 1 1 d . U . . .
O2 O 0.500870 0.376800 0.133400 0.057(5) Uani 1 1 d . U . . .
O3 O 0.265870 0.690800 0.012110 0.067(6) Uani 1 1 d . U . . .
O4 O 0.496020 0.696280 0.125700 0.061(6) Uani 1 1 d . U . . .
O5 O 0.318910 0.372030 0.398560 0.055(5) Uani 1 1 d . U . . .
O0AA O 0.521970 0.377950 0.347840 0.054(5) Uani 1 1 d . U . . .
O7 O 0.522970 0.698000 0.348500 0.066(6) Uani 1 1 d . U . . .
O8 O 0.316890 0.693730 0.401280 0.036(4) Uani 1 1 d . U . . .
O9 O 0.243920 0.384520 0.285540 0.071(6) Uani 1 1 d . U . . .
O10 O 0.075270 0.373990 0.354290 0.073(6) Uani 1 1 d . U . . .
O11 O 0.254520 0.694550 0.278730 0.054(5) Uani 1 1 d . U . . .
O12 O 0.076480 0.692750 0.363380 0.047(5) Uani 1 1 d . U . . .
N4 N 0.383228 0.375162 0.070451 0.042(4) Uani 1 1 d . U . . .
C51 C 0.445290 0.406854 0.100228 0.043(5) Uani 1 1 d G U . . .
C52 C 0.443382 0.469958 0.102563 0.039(4) Uani 1 1 d G U . . .
C57 C 0.379413 0.501370 0.075120 0.034(4) Uani 1 1 d G U . . .
C49 C 0.317350 0.469679 0.045342 0.038(4) Uani 1 1 d G U . . .
C50 C 0.319257 0.406575 0.043007 0.037(4) Uani 1 1 d G U . . .
N7 N 0.378120 0.692400 0.075760 0.041(4) Uani 1 1 d . U . . .
N10 N 0.320408 0.852849 0.089301 0.046(4) Uani 1 1 d . U . . .
C44 C 0.323769 0.789750 0.087810 0.043(5) Uani 1 1 d G U . . .
H44 H 0.288228 0.765884 0.097017 0.052 Uiso 1 1 calc R . . . .
C43 C 0.379130 0.761571 0.072850 0.041(4) Uani 1 1 d G U . . .
C42 C 0.431131 0.796490 0.059380 0.050(5) Uani 1 1 d G U . . .
H42 H 0.468968 0.777231 0.049155 0.060 Uiso 1 1 calc R . . . .
C41 C 0.427772 0.859590 0.060870 0.052(5) Uani 1 1 d G U . . .
H41 H 0.463312 0.883455 0.051663 0.062 Uiso 1 1 calc R . . . .
C40 C 0.372410 0.887770 0.075830 0.058(6) Uani 1 1 d G U . . .
H40 H 0.370114 0.930895 0.076848 0.070 Uiso 1 1 calc R . . . .
C2 C 0.197060 0.191338 0.168642 0.042(5) Uani 1 1 d . U . . .
H2 H 0.148057 0.191546 0.145101 0.050 Uiso 1 1 calc R . . . .
C3 C 0.206341 0.185762 0.218919 0.045(5) Uani 1 1 d G U . . .
C4 C 0.278040 0.185458 0.253362 0.039(5) Uani 1 1 d G U . . .
H4 H 0.284383 0.181647 0.287724 0.047 Uiso 1 1 calc R . . . .
C5 C 0.340459 0.190732 0.237529 0.043(5) Uani 1 1 d G U . . .
C6 C 0.331179 0.196308 0.187252 0.048(5) Uani 1 1 d G U . . .
H6 H 0.373840 0.199912 0.176431 0.058 Uiso 1 1 calc R . . . .
C1 C 0.259480 0.196612 0.152808 0.044(5) Uani 1 1 d G U . . .
C7 C 0.129300 0.181200 0.237690 0.046(5) Uani 1 1 d . U . . .
H7A H 0.085063 0.199939 0.213037 0.055 Uiso 1 1 calc R . . . .
H7B H 0.117527 0.138390 0.243077 0.055 Uiso 1 1 calc R . . . .
C11 C 0.168368 0.313411 0.322300 0.045(4) Uani 1 1 d . U . . .
C10 C 0.192641 0.285998 0.368750 0.051(5) Uani 1 1 d G U . . .
H10 H 0.206826 0.310341 0.397867 0.061 Uiso 1 1 calc R . . . .
C9 C 0.196158 0.222968 0.372596 0.059(6) Uani 1 1 d G U . . .
H9 H 0.212748 0.204233 0.404342 0.070 Uiso 1 1 calc R . . . .
C8 C 0.175403 0.187350 0.329993 0.054(5) Uani 1 1 d G U . . .
H8 H 0.177807 0.144272 0.332622 0.065 Uiso 1 1 calc R . . . .
N1 N 0.151129 0.214762 0.283544 0.050(4) Uani 1 1 d G U . . .
C12 C 0.147612 0.277792 0.279697 0.046(5) Uani 1 1 d G U . . .
H12 H 0.131022 0.296526 0.247951 0.055 Uiso 1 1 calc R . . . .
C15 C 0.073270 0.505680 0.364170 0.044(5) Uani 1 1 d . U . . .
H15 H 0.046891 0.487202 0.383854 0.053 Uiso 1 1 calc R . . . .
C16 C 0.074650 0.575260 0.361000 0.048(5) Uani 1 1 d . U . . .
H16 H 0.044809 0.600512 0.374312 0.057 Uiso 1 1 calc R . . . .
C21 C 0.247720 0.569250 0.275600 0.054(5) Uani 1 1 d . U . . .
H21 H 0.279826 0.593237 0.263227 0.065 Uiso 1 1 calc R . . . .
C22 C 0.251700 0.506500 0.271930 0.045(5) Uani 1 1 d . U . . .
H22 H 0.281467 0.488296 0.254358 0.054 Uiso 1 1 calc R . . . .
C25 C 0.158932 0.564552 0.316212 0.036(4) Uani 1 1 d . U . . .
C20 C 0.203902 0.596657 0.294441 0.043(4) Uani 1 1 d G U . . .
C19 C 0.206297 0.659802 0.296846 0.055(5) Uani 1 1 d G U . . .
N9 N 0.163722 0.690841 0.321022 0.050(4) Uani 1 1 d G U . . .
C18 C 0.118751 0.658736 0.342792 0.048(5) Uani 1 1 d G U . . .
C17 C 0.116355 0.595592 0.340387 0.039(4) Uani 1 1 d G U . . .
C26 C 0.209239 0.404187 0.298072 0.034(4) Uani 1 1 d . U . . .
C23 C 0.206799 0.467373 0.296979 0.041(4) Uani 1 1 d G U . . .
C24 C 0.158221 0.498228 0.316591 0.036(4) Uani 1 1 d G U . . .
C14 C 0.112081 0.465897 0.337298 0.043(4) Uani 1 1 d G U . . .
C13 C 0.114520 0.402710 0.338391 0.038(4) Uani 1 1 d G U . . .
N6 N 0.163099 0.371854 0.318779 0.041(4) Uani 1 1 d G U . . .
C27 C 0.164398 0.758812 0.323829 0.054(5) Uani 1 1 d . U . . .
C28 C 0.143910 0.788889 0.278485 0.065(6) Uani 1 1 d G U . . .
H28 H 0.128011 0.766299 0.248457 0.078 Uiso 1 1 calc R . . . .
N12 N 0.146684 0.852018 0.277076 0.058(5) Uani 1 1 d G U . . .
C31 C 0.169945 0.885071 0.321011 0.048(5) Uani 1 1 d G U . . .
H31 H 0.171841 0.928217 0.320047 0.058 Uiso 1 1 calc R . . . .
C30 C 0.190433 0.854995 0.366355 0.053(5) Uani 1 1 d G U . . .
H30 H 0.206332 0.877585 0.396383 0.064 Uiso 1 1 calc R . . . .
C29 C 0.187660 0.791865 0.367765 0.050(5) Uani 1 1 d G U . . .
H29 H 0.201663 0.771310 0.398756 0.060 Uiso 1 1 calc R . . . .
C32 C 0.142510 0.880630 0.232660 0.052(5) Uani 1 1 d . U . . .
H32A H 0.125549 0.922958 0.234376 0.063 Uiso 1 1 calc R . . . .
H32B H 0.102979 0.860007 0.205746 0.063 Uiso 1 1 calc R . . . .
C35 C 0.270092 0.880193 0.156381 0.040(4) Uani 1 1 d . U . . .
C34 C 0.204570 0.880828 0.169052 0.049(5) Uani 1 1 d G U . . .
H34 H 0.157097 0.879882 0.143814 0.059 Uiso 1 1 calc R . . . .
C33 C 0.208508 0.882848 0.218650 0.051(5) Uani 1 1 d G U . . .
C38 C 0.277967 0.884233 0.255578 0.048(5) Uani 1 1 d G U . . .
H38 H 0.280658 0.885614 0.289476 0.057 Uiso 1 1 calc R . . . .
C37 C 0.343490 0.883598 0.242908 0.041(4) Uani 1 1 d G U . . .
C36 C 0.339553 0.881578 0.193310 0.042(5) Uani 1 1 d G U . . .
H36 H 0.384335 0.881144 0.184651 0.050 Uiso 1 1 calc R . . . .
C39 C 0.249720 0.873400 0.093930 0.043(5) Uani 1 1 d . U . . .
H39A H 0.209376 0.843206 0.080070 0.052 Uiso 1 1 calc R . . . .
H39B H 0.234390 0.912927 0.077062 0.052 Uiso 1 1 calc R . . . .
C45 C 0.311950 0.668490 0.044400 0.050(5) Uani 1 1 d . U . . .
C46 C 0.320080 0.596730 0.043790 0.042(4) Uani 1 1 d . U . . .
C47 C 0.254220 0.566070 0.015100 0.049(5) Uani 1 1 d . U . . .
H47 H 0.213768 0.587639 -0.007444 0.059 Uiso 1 1 calc R . . . .
C48 C 0.250810 0.508130 0.020480 0.048(5) Uani 1 1 d . U . . .
H48 H 0.203236 0.488874 0.007897 0.058 Uiso 1 1 calc R . . . .
C53 C 0.508420 0.501030 0.131080 0.036(4) Uani 1 1 d . U . . .
H53 H 0.553003 0.479899 0.148825 0.044 Uiso 1 1 calc R . . . .
C54 C 0.504000 0.566410 0.132010 0.040(5) Uani 1 1 d . U . . .
H54 H 0.544282 0.588889 0.153838 0.048 Uiso 1 1 calc R . . . .
C55 C 0.444110 0.595900 0.102640 0.036(4) Uani 1 1 d . U . . .
C56 C 0.380670 0.571820 0.069930 0.036(4) Uani 1 1 d . U . . .
C58 C 0.443920 0.666350 0.105780 0.040(4) Uani 1 1 d . U . . .
C59 C 0.381859 0.312072 0.076997 0.045(4) Uani 1 1 d . U . . .
C60 C 0.320757 0.284461 0.085712 0.054(5) Uani 1 1 d G U . . .
H60 H 0.281475 0.308665 0.090062 0.064 Uiso 1 1 calc R . . . .
N3 N 0.317132 0.221436 0.088062 0.056(5) Uani 1 1 d G U . . .
C63 C 0.374608 0.186022 0.081697 0.054(5) Uani 1 1 d G U . . .
H63 H 0.372129 0.142947 0.083303 0.065 Uiso 1 1 calc R . . . .
C62 C 0.435709 0.213632 0.072982 0.052(5) Uani 1 1 d G U . . .
H62 H 0.474991 0.189428 0.068631 0.062 Uiso 1 1 calc R . . . .
C61 C 0.439335 0.276657 0.070631 0.048(5) Uani 1 1 d G U . . .
H61 H 0.481096 0.295527 0.064675 0.058 Uiso 1 1 calc R . . . .
C64 C 0.258070 0.190150 0.101270 0.052(5) Uani 1 1 d . U . . .
H64A H 0.260927 0.146288 0.094209 0.063 Uiso 1 1 calc R . . . .
H64B H 0.209054 0.205230 0.079360 0.063 Uiso 1 1 calc R . . . .
C65 C 0.411970 0.182510 0.277480 0.040(5) Uani 1 1 d . U . . .
H65A H 0.453746 0.194196 0.265218 0.048 Uiso 1 1 calc R . . . .
H65B H 0.418223 0.139010 0.286894 0.048 Uiso 1 1 calc R . . . .
C69 C 0.424839 0.312893 0.372043 0.046(4) Uani 1 1 d . U . . .
C68 C 0.422928 0.278510 0.412618 0.053(5) Uani 1 1 d G U . . .
H68 H 0.425228 0.298064 0.442844 0.064 Uiso 1 1 calc R . . . .
C67 C 0.417653 0.215518 0.408969 0.049(5) Uani 1 1 d G U . . .
H67 H 0.416348 0.192019 0.436700 0.059 Uiso 1 1 calc R . . . .
C66 C 0.414288 0.186908 0.364744 0.053(5) Uani 1 1 d G U . . .
H66 H 0.410683 0.143855 0.362250 0.063 Uiso 1 1 calc R . . . .
N2 N 0.416198 0.221290 0.324168 0.048(4) Uani 1 1 d G U . . .
C70 C 0.421473 0.284282 0.327817 0.049(5) Uani 1 1 d G U . . .
C74 C 0.536320 0.505780 0.347770 0.049(5) Uani 1 1 d . U . . .
H74 H 0.573114 0.485789 0.336962 0.059 Uiso 1 1 calc R . . . .
C75 C 0.534730 0.572280 0.352970 0.043(5) Uani 1 1 d . U . . .
H75 H 0.574522 0.595736 0.348512 0.052 Uiso 1 1 calc R . . . .
C81 C 0.324540 0.572560 0.413510 0.035(4) Uani 1 1 d . U . . .
H81 H 0.298306 0.593287 0.432222 0.042 Uiso 1 1 calc R . . . .
C82 C 0.317680 0.506090 0.408330 0.035(4) Uani 1 1 d . U . . .
H82 H 0.278510 0.485478 0.416164 0.042 Uiso 1 1 calc R . . . .
C84 C 0.423720 0.503437 0.377212 0.042(4) Uani 1 1 d . U . . .
C83 C 0.369432 0.472861 0.391678 0.042(4) Uani 1 1 d G U . . .
C86 C 0.366162 0.409711 0.389861 0.046(5) Uani 1 1 d G U . . .
N5 N 0.417179 0.377137 0.373579 0.047(4) Uani 1 1 d G U . . .
C72 C 0.471468 0.407712 0.359112 0.050(5) Uani 1 1 d G U . . .
C73 C 0.474739 0.470862 0.360929 0.043(4) Uani 1 1 d G U . . .
C85 C 0.422112 0.572216 0.379148 0.039(4) Uani 1 1 d . U . . .
C76 C 0.476458 0.602123 0.364278 0.040(4) Uani 1 1 d G U . . .
C77 C 0.476792 0.665279 0.362133 0.038(4) Uani 1 1 d G U . . .
N8 N 0.422782 0.698530 0.374858 0.036(4) Uani 1 1 d G U . . .
C79 C 0.368436 0.668624 0.389729 0.028(4) Uani 1 1 d G U . . .
C80 C 0.368100 0.605468 0.391874 0.037(4) Uani 1 1 d G U . . .
C87 C 0.411112 0.760877 0.369368 0.030(4) Uani 1 1 d . U . . .
C88 C 0.411472 0.789824 0.326014 0.034(4) Uani 1 1 d G U . . .
H88 H 0.409063 0.766503 0.297437 0.041 Uiso 1 1 calc R . . . .
N11 N 0.415357 0.852894 0.324472 0.036(4) Uani 1 1 d DG U . . .
C91 C 0.418882 0.887016 0.366285 0.042(5) Uani 1 1 d G U . . .
H91 H 0.421537 0.930122 0.365231 0.050 Uiso 1 1 calc R . . . .
C90 C 0.418521 0.858069 0.409639 0.041(5) Uani 1 1 d G U . . .
H90 H 0.420930 0.881391 0.438216 0.050 Uiso 1 1 calc R . . . .
C89 C 0.414637 0.795000 0.411182 0.040(5) Uani 1 1 d G U . . .
H89 H 0.414390 0.775216 0.440812 0.047 Uiso 1 1 calc R . . . .
C92 C 0.426260 0.878430 0.279980 0.037(4) Uani 1 1 d D U . . .
H92A H 0.457124 0.851151 0.266684 0.045 Uiso 1 1 calc R . . . .
H92B H 0.450619 0.918848 0.286770 0.045 Uiso 1 1 calc R . . . .
O13 O 0.312950 0.377480 0.170860 0.155(12) Uani 1 1 d D U . . .
H13 H 0.327812 0.366701 0.200755 0.233 Uiso 1 1 calc R . . . .
C98 C 0.290030 0.626640 0.167480 0.132(10) Uani 1 1 d D U . . .
H98 H 0.243996 0.645234 0.148923 0.159 Uiso 1 1 calc R . . . .
C93 C 0.370170 0.476140 0.194530 0.131(9) Uani 1 1 d DG U . . .
H93 H 0.416201 0.457527 0.213070 0.157 Uiso 1 1 calc R . . . .
C94 C 0.363240 0.538000 0.194360 0.130(9) Uani 1 1 d DG U . . .
C95 C 0.422480 0.573210 0.220840 0.142(10) Uani 1 1 d DG U . . .
H95 H 0.468550 0.554643 0.239366 0.170 Uiso 1 1 calc R . . . .
C96 C 0.415460 0.635020 0.220670 0.147(11) Uani 1 1 d DG U . . .
H96 H 0.456615 0.659437 0.239121 0.176 Uiso 1 1 calc R . . . .
C97 C 0.349260 0.661780 0.193970 0.144(10) Uani 1 1 d DG U . . .
H97 H 0.344409 0.704795 0.193821 0.173 Uiso 1 1 calc DR . . . .
C99 C 0.297000 0.564830 0.167680 0.129(9) Uani 1 1 d DG U . . .
C100 C 0.237790 0.529700 0.141200 0.130(9) Uani 1 1 d DG U . . .
H100 H 0.191736 0.548289 0.122672 0.156 Uiso 1 1 calc R . . . .
C101 C 0.244800 0.467830 0.141360 0.132(10) Uani 1 1 d DG U . . .
H101 H 0.203644 0.443425 0.122893 0.159 Uiso 1 1 calc R . . . .
C102 C 0.310980 0.441050 0.168070 0.132(9) Uani 1 1 d DG U . . .
O14 O 0.580000 0.527760 0.472390 0.057(5) Uani 1 1 d . . . . .
H14A H 0.611110 0.558050 0.481890 0.085 Uiso 1 1 d G . . . .
H14B H 0.601210 0.498770 0.460890 0.085 Uiso 1 1 d G . . . .
O6 O 0.450170 0.324490 0.217630 0.040(4) Uani 1 1 d . U . . .
H6A H 0.408880 0.316750 0.224110 0.060 Uiso 1 1 d G . . . .
H6B H 0.462890 0.292880 0.203770 0.060 Uiso 1 1 d G . . . .


_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 C50 1.2831 . ?
O2 C51 1.3372 . ?
O3 C45 1.1514 . ?
O4 C58 1.1655 . ?
O5 C86 1.2952 . ?
O0AA C72 1.2758 . ?
O7 C77 1.2796 . ?
O8 C79 1.2473 . ?
O9 C26 0.9424 . ?
O10 C13 1.1669 . ?
O11 C19 1.4038 . ?
O12 C18 1.3535 . ?
N4 C51 1.3900 . ?
N4 C50 1.3900 . ?
N4 C59 1.4009 . ?
C51 C52 1.3900 . ?
C52 C57 1.3900 . ?
C52 C53 1.4090 . ?
C57 C49 1.3900 . ?
C57 C56 1.5568 . ?
C49 C50 1.3900 . ?
C49 C48 1.4879 . ?
N7 C43 1.5235 . ?
N7 C45 1.3819 . ?
N7 C58 1.3827 . ?
N10 C44 1.3900 . ?
N10 C40 1.3900 . ?
N10 C39 1.4491 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.6996 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C65 1.4677 . ?
C6 H6 0.9500 . ?
C6 C1 1.3900 . ?
C1 C64 1.4650 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N1 1.4396 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 N6 1.2902 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 N1 1.3900 . ?
N1 C12 1.3900 . ?
C12 H12 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.5331 . ?
C15 C14 1.4964 . ?
C16 H16 0.9500 . ?
C16 C17 1.2054 . ?
C21 H21 0.9500 . ?
C21 C22 1.3874 . ?
C21 C20 1.2696 . ?
C22 H22 0.9500 . ?
C22 C23 1.5316 . ?
C25 C20 1.3900 . ?
C25 C17 1.3900 . ?
C25 C24 1.4583 . ?
C20 C19 1.3900 . ?
C19 N9 1.3900 . ?
N9 C18 1.3900 . ?
N9 C27 1.4964 . ?
C18 C17 1.3900 . ?
C26 C23 1.3900 . ?
C26 N6 1.3900 . ?
C23 C24 1.3900 . ?
C24 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 N6 1.3900 . ?
C27 C28 1.3900 . ?
C27 C29 1.3900 . ?
C28 H28 0.9500 . ?
C28 N12 1.3900 . ?
N12 C31 1.3900 . ?
N12 C32 1.3912 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.4204 . ?
C35 C34 1.3900 . ?
C35 C36 1.3900 . ?
C35 C39 1.7002 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 C92 1.5801 . ?
C36 H36 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C45 C46 1.5857 . ?
C46 C47 1.4167 . ?
C46 C56 1.2683 . ?
C47 H47 0.9500 . ?
C47 C48 1.2871 . ?
C48 H48 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.4406 . ?
C54 H54 0.9500 . ?
C54 C55 1.3358 . ?
C55 C56 1.3633 . ?
C55 C58 1.5516 . ?
C59 C60 1.3900 . ?
C59 C61 1.3900 . ?
C60 H60 0.9500 . ?
C60 N3 1.3900 . ?
N3 C63 1.3900 . ?
N3 C64 1.4542 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 N2 1.5590 . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C69 N5 1.4219 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 N2 1.3900 . ?
N2 C70 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.4708 . ?
C74 C73 1.5322 . ?
C75 H75 0.9500 . ?
C75 C76 1.4000 . ?
C81 H81 0.9500 . ?
C81 C82 1.4703 . ?
C81 C80 1.3769 . ?
C82 H82 0.9500 . ?
C82 C83 1.4142 . ?
C84 C83 1.3900 . ?
C84 C73 1.3900 . ?
C84 C85 1.5138 . ?
C83 C86 1.3900 . ?
C86 N5 1.3900 . ?
N5 C72 1.3900 . ?
C72 C73 1.3900 . ?
C85 C76 1.3900 . ?
C85 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 N8 1.3900 . ?
N8 C79 1.3900 . ?
N8 C87 1.3891 . ?
C79 C80 1.3900 . ?
C87 C88 1.3900 . ?
C87 C89 1.3900 . ?
C88 H88 0.9500 . ?
C88 N11 1.3900 . ?
N11 C91 1.3900 . ?
N11 C92 1.4581 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O13 H13 0.8400 . ?
O13 C102 1.3997 . ?
C98 H98 0.9500 . ?
C98 C97 1.3667 . ?
C98 C99 1.3651 . ?
C93 H93 0.9500 . ?
C93 C94 1.3661 . ?
C93 C102 1.3653 . ?
C94 C95 1.3676 . ?
C94 C99 1.3675 . ?
C95 H95 0.9500 . ?
C95 C96 1.3652 . ?
C96 H96 0.9500 . ?
C96 C97 1.3665 . ?
C97 H97 0.9500 . ?
C99 C100 1.3662 . ?
C100 H100 0.9500 . ?
C100 C101 1.3665 . ?
C101 H101 0.9500 . ?
C101 C102 1.3665 . ?
O14 H14A 0.8703 . ?
O14 H14B 0.8694 . ?
O6 H6A 0.8702 . ?
O6 H6B 0.8695 . ?

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
C51 N4 C50 120.0 . . ?
C51 N4 C59 117.6 . . ?
C50 N4 C59 121.1 . . ?
O2 C51 N4 119.8 . . ?
O2 C51 C52 119.1 . . ?
C52 C51 N4 120.0 . . ?
C51 C52 C57 120.0 . . ?
C51 C52 C53 118.7 . . ?
C57 C52 C53 121.2 . . ?
C52 C57 C56 120.7 . . ?
C49 C57 C52 120.0 . . ?
C49 C57 C56 118.4 . . ?
C57 C49 C50 120.0 . . ?
C57 C49 C48 114.8 . . ?
C50 C49 C48 125.1 . . ?
O1 C50 N4 116.5 . . ?
O1 C50 C49 123.5 . . ?
C49 C50 N4 120.0 . . ?
C45 N7 C43 111.7 . . ?
C45 N7 C58 133.2 . . ?
C58 N7 C43 115.0 . . ?
C44 N10 C40 120.0 . . ?
C44 N10 C39 111.5 . . ?
C40 N10 C39 126.8 . . ?
N10 C44 H44 120.0 . . ?
N10 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 N7 113.9 . . ?
C42 C43 N7 126.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
N10 C40 H40 120.0 . . ?
C41 C40 N10 120.0 . . ?
C41 C40 H40 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C7 119.3 . . ?
C4 C3 C7 120.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C65 113.4 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C65 126.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2 C1 C64 124.7 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 C64 114.1 . . ?
C3 C7 H7A 111.1 . . ?
C3 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
N1 C7 C3 103.3 . . ?
N1 C7 H7A 111.1 . . ?
N1 C7 H7B 111.1 . . ?
C10 C11 C12 120.0 . . ?
N6 C11 C10 120.0 . . ?
N6 C11 C12 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
N1 C8 C9 120.0 . . ?
N1 C8 H8 120.0 . . ?
C8 N1 C7 123.4 . . ?
C12 N1 C7 116.6 . . ?
C12 N1 C8 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C12 C11 120.0 . . ?
N1 C12 H12 120.0 . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2 . . ?
C15 C16 H16 122.4 . . ?
C17 C16 C15 115.1 . . ?
C17 C16 H16 122.4 . . ?
C22 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C20 C21 C22 124.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2 . . ?
C23 C22 H22 120.9 . . ?
C20 C25 C17 120.0 . . ?
C20 C25 C24 121.3 . . ?
C17 C25 C24 118.6 . . ?
C21 C20 C25 121.1 . . ?
C21 C20 C19 118.7 . . ?
C25 C20 C19 120.0 . . ?
C20 C19 O11 122.7 . . ?
N9 C19 O11 117.2 . . ?
N9 C19 C20 120.0 . . ?
C19 N9 C18 120.0 . . ?
C19 N9 C27 121.4 . . ?
C18 N9 C27 118.6 . . ?
O12 C18 N9 115.9 . . ?
O12 C18 C17 124.0 . . ?
C17 C18 N9 120.0 . . ?
C16 C17 C25 128.8 . . ?
C16 C17 C18 111.2 . . ?
C18 C17 C25 120.0 . . ?
O9 C26 C23 118.2 . . ?
O9 C26 N6 121.8 . . ?
C23 C26 N6 120.0 . . ?
C26 C23 C22 123.5 . . ?
C26 C23 C24 120.0 . . ?
C24 C23 C22 116.3 . . ?
C23 C24 C25 118.4 . . ?
C23 C24 C14 120.0 . . ?
C14 C24 C25 121.5 . . ?
C24 C14 C15 113.0 . . ?
C24 C14 C13 120.0 . . ?
C13 C14 C15 126.2 . . ?
O10 C13 C14 121.9 . . ?
O10 C13 N6 118.0 . . ?
N6 C13 C14 120.0 . . ?
C11 N6 C26 120.0 . . ?
C11 N6 C13 119.9 . . ?
C13 N6 C26 120.0 . . ?
C28 C27 N9 115.5 . . ?
C28 C27 C29 120.0 . . ?
C29 C27 N9 124.4 . . ?
C27 C28 H28 120.0 . . ?
N12 C28 C27 120.0 . . ?
N12 C28 H28 120.0 . . ?
C28 N12 C32 119.1 . . ?
C31 N12 C28 120.0 . . ?
C31 N12 C32 119.4 . . ?
N12 C31 H31 120.0 . . ?
C30 C31 N12 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C27 C29 H29 120.0 . . ?
C30 C29 C27 120.0 . . ?
C30 C29 H29 120.0 . . ?
N12 C32 H32A 107.8 . . ?
N12 C32 H32B 107.8 . . ?
N12 C32 C33 118.0 . . ?
H32A C32 H32B 107.1 . . ?
C33 C32 H32A 107.8 . . ?
C33 C32 H32B 107.8 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C39 110.5 . . ?
C36 C35 C39 129.4 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 C32 121.1 . . ?
C34 C33 C38 120.0 . . ?
C38 C33 C32 118.8 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C92 126.4 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C92 113.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
N10 C39 C35 102.5 . . ?
N10 C39 H39A 111.3 . . ?
N10 C39 H39B 111.3 . . ?
C35 C39 H39A 111.3 . . ?
C35 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O3 C45 N7 130.2 . . ?
O3 C45 C46 117.8 . . ?
N7 C45 C46 108.4 . . ?
C47 C46 C45 114.2 . . ?
C56 C46 C45 119.7 . . ?
C56 C46 C47 126.0 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 118.0 . . ?
C48 C47 H47 121.0 . . ?
C49 C48 H48 118.2 . . ?
C47 C48 C49 123.5 . . ?
C47 C48 H48 118.2 . . ?
C52 C53 H53 121.6 . . ?
C52 C53 C54 116.7 . . ?
C54 C53 H53 121.6 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 128.1 . . ?
C54 C55 C58 117.7 . . ?
C56 C55 C58 114.2 . . ?
C46 C56 C57 116.6 . . ?
C46 C56 C55 131.2 . . ?
C55 C56 C57 111.0 . . ?
O4 C58 N7 120.9 . . ?
O4 C58 C55 125.1 . . ?
N7 C58 C55 113.3 . . ?
C60 C59 N4 120.5 . . ?
C60 C59 C61 120.0 . . ?
C61 C59 N4 119.3 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 N3 120.0 . . ?
N3 C60 H60 120.0 . . ?
C60 N3 C64 122.5 . . ?
C63 N3 C60 120.0 . . ?
C63 N3 C64 117.3 . . ?
N3 C63 H63 120.0 . . ?
N3 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C59 C61 H61 120.0 . . ?
C62 C61 C59 120.0 . . ?
C62 C61 H61 120.0 . . ?
C1 C64 H64A 108.2 . . ?
C1 C64 H64B 108.2 . . ?
N3 C64 C1 116.2 . . ?
N3 C64 H64A 108.2 . . ?
N3 C64 H64B 108.2 . . ?
H64A C64 H64B 107.4 . . ?
C5 C65 H65A 109.2 . . ?
C5 C65 H65B 109.2 . . ?
C5 C65 N2 112.1 . . ?
H65A C65 H65B 107.9 . . ?
N2 C65 H65A 109.2 . . ?
N2 C65 H65B 109.2 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 N5 119.0 . . ?
C70 C69 N5 120.1 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 N2 120.0 . . ?
N2 C66 H66 120.0 . . ?
C66 N2 C65 113.7 . . ?
C70 N2 C65 126.3 . . ?
C70 N2 C66 120.0 . . ?
N2 C70 C69 120.0 . . ?
C75 C74 H74 122.2 . . ?
C75 C74 C73 115.6 . . ?
C73 C74 H74 122.2 . . ?
C74 C75 H75 118.9 . . ?
C76 C75 C74 122.1 . . ?
C76 C75 H75 118.9 . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.5 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C84 C73 120.0 . . ?
C83 C84 C85 116.6 . . ?
C73 C84 C85 123.4 . . ?
C84 C83 C82 119.9 . . ?
C86 C83 C82 120.1 . . ?
C86 C83 C84 120.0 . . ?
O5 C86 C83 131.0 . . ?
O5 C86 N5 108.8 . . ?
N5 C86 C83 120.0 . . ?
C86 N5 C69 127.6 . . ?
C86 N5 C72 120.0 . . ?
C72 N5 C69 112.3 . . ?
O0AA C72 N5 120.2 . . ?
O0AA C72 C73 119.6 . . ?
C73 C72 N5 120.0 . . ?
C84 C73 C74 118.6 . . ?
C72 C73 C74 121.3 . . ?
C72 C73 C84 120.0 . . ?
C76 C85 C84 115.9 . . ?
C76 C85 C80 120.0 . . ?
C80 C85 C84 124.0 . . ?
C85 C76 C75 123.6 . . ?
C85 C76 C77 120.0 . . ?
C77 C76 C75 116.3 . . ?
O7 C77 C76 126.0 . . ?
O7 C77 N8 114.0 . . ?
C76 C77 N8 120.0 . . ?
C79 N8 C77 120.0 . . ?
C87 N8 C77 126.3 . . ?
C87 N8 C79 113.3 . . ?
O8 C79 N8 125.4 . . ?
O8 C79 C80 114.6 . . ?
N8 C79 C80 120.0 . . ?
C81 C80 C85 115.4 . . ?
C81 C80 C79 123.8 . . ?
C79 C80 C85 120.0 . . ?
N8 C87 C88 120.4 . . ?
N8 C87 C89 118.3 . . ?
C88 C87 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 N11 120.0 . . ?
N11 C88 H88 120.0 . . ?
C88 N11 C92 115.8 . . ?
C91 N11 C88 120.0 . . ?
C91 N11 C92 123.6 . . ?
N11 C91 H91 120.0 . . ?
N11 C91 C90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C87 C89 H89 120.0 . . ?
C90 C89 C87 120.0 . . ?
C90 C89 H89 120.0 . . ?
C37 C92 H92A 111.2 . . ?
C37 C92 H92B 111.2 . . ?
N11 C92 C37 103.0 . . ?
N11 C92 H92A 111.2 . . ?
N11 C92 H92B 111.2 . . ?
H92A C92 H92B 109.1 . . ?
C102 O13 H13 109.5 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C94 C93 H93 120.0 . . ?
C102 C93 H93 120.0 . . ?
C102 C93 C94 120.0 . . ?
C93 C94 C95 120.1 . . ?
C93 C94 C99 120.0 . . ?
C99 C94 C95 119.9 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C99 C94 120.1 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 C94 119.9 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C93 C102 O13 122.1 . . ?
C93 C102 C101 120.0 . . ?
C101 C102 O13 117.7 . . ?
H14A O14 H14B 109.5 . . ?
H6A O6 H6B 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.758 -0.132 -0.036 2298.9 691.7 ?
2 0.000 0.572 0.000 277.0 50.7 ?
3 0.198 0.325 0.198 9.8 0.0 ?
4 0.500 0.072 1.000 277.0 50.7 ?
5 0.302 0.825 0.802 9.8 0.0 ?
6 0.698 0.825 0.198 9.8 0.0 ?
7 0.802 0.325 0.802 9.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
