# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Pillar_ADN1
_database_code_depnum_ccdc_archive 'CCDC 2355740'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H75 Br N2 O10'
_chemical_formula_weight         1088.15

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2957(12)
_cell_length_b                   12.2233(12)
_cell_length_c                   24.689(3)
_cell_angle_alpha                75.969(5)
_cell_angle_beta                 89.341(6)
_cell_angle_gamma                62.754(4)
_cell_volume                     2920.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7356
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.963
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22026
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             9923
_reflns_number_gt                3156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1540P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9923
_refine_ls_number_parameters     741
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.2748
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.3433
_refine_ls_wR_factor_gt          0.2568
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.3593(5) 0.2669(5) 0.1202(2) 0.1103(17) Uani 1 1 d . . . . .
N1 N 0.3713(17) 0.6212(19) 0.1352(8) 0.225(7) Uani 1 1 d . U . . .
O2 O 0.1590(6) 0.1576(5) 0.3184(2) 0.1114(18) Uani 1 1 d . . . . .
N2 N -0.260(2) 0.582(2) 0.2774(12) 0.316(11) Uani 1 1 d . U . . .
O3 O 0.0341(5) 0.7168(4) 0.01193(19) 0.0921(14) Uani 1 1 d . . . . .
O4 O -0.1536(5) 0.3963(4) 0.1326(2) 0.0991(16) Uani 1 1 d . . . . .
O5 O -0.0034(5) 1.0091(5) 0.1288(2) 0.0995(16) Uani 1 1 d . . . . .
O6 O -0.4003(5) 0.8713(5) 0.1168(2) 0.1047(16) Uani 1 1 d . . . . .
O7 O 0.2877(6) 0.7677(5) 0.3138(2) 0.1052(16) Uani 1 1 d . . . . .
O8 O -0.2516(6) 0.9113(5) 0.2978(2) 0.1058(17) Uani 1 1 d . . . . .
O9 O 0.5152(6) 0.3193(5) 0.3003(2) 0.1072(17) Uani 1 1 d . . . . .
O10 O 0.0999(6) 0.4632(5) 0.4306(2) 0.1108(17) Uani 1 1 d . . . . .
C1 C 0.3272(8) 0.1851(6) 0.2725(3) 0.0775(19) Uani 1 1 d . . . . .
C2 C 0.3791(7) 0.2114(6) 0.2229(4) 0.083(2) Uani 1 1 d . . . . .
H2 H 0.463614 0.210218 0.224744 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3129(8) 0.2391(6) 0.1712(3) 0.081(2) Uani 1 1 d . . . . .
C4 C 0.1895(7) 0.2424(6) 0.1676(3) 0.0739(19) Uani 1 1 d . . . . .
C5 C 0.1358(8) 0.2167(6) 0.2172(3) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.050060 0.220223 0.215532 0.097 Uiso 1 1 calc R U . . .
C6 C 0.2053(8) 0.1863(6) 0.2681(3) 0.0787(19) Uani 1 1 d . . . . .
C7 C 0.1085(7) 0.2817(6) 0.1099(3) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.171260 0.253599 0.081877 0.102 Uiso 1 1 calc R U . . .
H7B H 0.052365 0.238113 0.112878 0.102 Uiso 1 1 calc R U . . .
C8 C 0.0193(8) 0.4250(6) 0.0899(3) 0.0680(17) Uani 1 1 d . . . . .
C9 C 0.0697(7) 0.5025(7) 0.0597(3) 0.0721(18) Uani 1 1 d . . . . .
H9 H 0.159849 0.465729 0.051375 0.087 Uiso 1 1 calc R U . . .
C10 C -0.0099(7) 0.6319(7) 0.0418(3) 0.0706(18) Uani 1 1 d . . . . .
C11 C -0.1433(7) 0.6887(6) 0.0517(3) 0.0687(17) Uani 1 1 d . . . . .
C12 C -0.1929(7) 0.6098(7) 0.0819(3) 0.0771(19) Uani 1 1 d . . . . .
H12 H -0.283685 0.645778 0.089459 0.093 Uiso 1 1 calc R U . . .
C13 C -0.1114(8) 0.4798(8) 0.1010(3) 0.0732(19) Uani 1 1 d . . . . .
C14 C -0.2316(7) 0.8309(6) 0.0340(3) 0.084(2) Uani 1 1 d . . . . .
H14A H -0.326014 0.849503 0.027292 0.101 Uiso 1 1 calc R U . . .
H14B H -0.206356 0.867529 -0.001782 0.101 Uiso 1 1 calc R U . . .
C15 C -0.2195(7) 0.8933(6) 0.0779(3) 0.0754(19) Uani 1 1 d . . . . .
C16 C -0.1212(7) 0.9289(6) 0.0814(3) 0.0748(18) Uani 1 1 d . . . . .
H16 H -0.061858 0.919537 0.053297 0.090 Uiso 1 1 calc R U . . .
C17 C -0.1056(7) 0.9768(6) 0.1235(3) 0.0769(19) Uani 1 1 d . . . . .
C18 C -0.1877(7) 0.9935(5) 0.1656(3) 0.0734(18) Uani 1 1 d . . . . .
C19 C -0.2894(7) 0.9583(6) 0.1626(3) 0.084(2) Uani 1 1 d . . . . .
H19 H -0.349768 0.969100 0.190379 0.101 Uiso 1 1 calc R U . . .
C20 C -0.3024(7) 0.9079(6) 0.1196(3) 0.082(2) Uani 1 1 d . . . . .
C21 C -0.1678(7) 1.0430(6) 0.2126(3) 0.088(2) Uani 1 1 d . . . . .
H21A H -0.133227 1.104574 0.198232 0.106 Uiso 1 1 calc R U . . .
H21B H -0.255407 1.089312 0.225949 0.106 Uiso 1 1 calc R U . . .
C22 C -0.0728(8) 0.9398(6) 0.2606(3) 0.079(2) Uani 1 1 d . . . . .
C23 C 0.0629(9) 0.9028(7) 0.2652(3) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.095660 0.946599 0.237042 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1515(8) 0.8071(7) 0.3079(3) 0.080(2) Uani 1 1 d . . . . .
C25 C 0.1074(9) 0.7407(6) 0.3506(3) 0.0781(19) Uani 1 1 d . . . . .
C26 C -0.0279(9) 0.7756(7) 0.3466(3) 0.085(2) Uani 1 1 d . . . . .
H26 H -0.060578 0.732125 0.374976 0.102 Uiso 1 1 calc R U . . .
C27 C -0.1155(9) 0.8712(7) 0.3029(4) 0.084(2) Uani 1 1 d . . . . .
C28 C 0.2069(8) 0.6305(7) 0.3974(3) 0.091(2) Uani 1 1 d . . . . .
H28A H 0.162987 0.625813 0.432219 0.109 Uiso 1 1 calc R U . . .
H28B H 0.283127 0.646016 0.404797 0.109 Uiso 1 1 calc R U . . .
C29 C 0.2589(8) 0.5045(7) 0.3822(3) 0.0775(19) Uani 1 1 d . . . . .
C30 C 0.3653(8) 0.4686(7) 0.3500(3) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.406894 0.521647 0.339279 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4117(8) 0.3577(8) 0.3333(3) 0.086(2) Uani 1 1 d . . . . .
C32 C 0.3540(8) 0.2775(6) 0.3484(3) 0.0776(19) Uani 1 1 d . . . . .
C33 C 0.2509(8) 0.3124(7) 0.3817(3) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.212028 0.257508 0.393831 0.101 Uiso 1 1 calc R U . . .
C34 C 0.2024(8) 0.4237(8) 0.3980(3) 0.082(2) Uani 1 1 d . . . . .
C35 C 0.4026(7) 0.1585(6) 0.3284(3) 0.089(2) Uani 1 1 d . . . . .
H35A H 0.390444 0.092733 0.356705 0.107 Uiso 1 1 calc R U . . .
H35B H 0.499485 0.124602 0.324572 0.107 Uiso 1 1 calc R U . . .
C36 C 0.4714(8) 0.2857(8) 0.1163(4) 0.112(3) Uani 1 1 d . . . . .
H36A H 0.549606 0.208888 0.139401 0.134 Uiso 1 1 calc R U . . .
H36B H 0.456135 0.358842 0.131194 0.134 Uiso 1 1 calc R U . . .
C37 C 0.4989(10) 0.3103(9) 0.0596(5) 0.129(4) Uani 1 1 d . . . . .
C38 C 0.5195(11) 0.3231(13) 0.0140(5) 0.181(6) Uani 1 1 d . . . . .
H38 H 0.536819 0.333853 -0.024195 0.217 Uiso 1 1 calc R U . . .
C39 C 0.0327(9) 0.1656(8) 0.3178(3) 0.107(3) Uani 1 1 d . . . . .
H39A H 0.024409 0.117099 0.292558 0.128 Uiso 1 1 calc R U . . .
H39B H -0.036393 0.255889 0.303499 0.128 Uiso 1 1 calc R U . . .
C40 C 0.0110(10) 0.1111(10) 0.3772(4) 0.138(3) Uani 1 1 d . . . . .
H40A H 0.085610 0.023593 0.391910 0.166 Uiso 1 1 calc R U . . .
H40B H 0.015476 0.163403 0.401267 0.166 Uiso 1 1 calc R U . . .
C41 C -0.1167(10) 0.1058(9) 0.3823(4) 0.123(3) Uani 1 1 d . . . . .
H41A H -0.190233 0.194189 0.368418 0.148 Uiso 1 1 calc R U . . .
H41B H -0.122027 0.057416 0.356379 0.148 Uiso 1 1 calc R U . . .
C42 C -0.1438(12) 0.0508(12) 0.4369(5) 0.179(5) Uani 1 1 d . . . . .
H42A H -0.129099 0.093102 0.463690 0.215 Uiso 1 1 calc R U . . .
H42B H -0.075533 -0.040214 0.448960 0.215 Uiso 1 1 calc R U . . .
C43 C -0.2872(12) 0.0571(13) 0.4436(5) 0.211(4) Uani 1 1 d D U . . .
H43A H -0.356174 0.138427 0.418628 0.253 Uiso 1 1 calc R U . . .
H43B H -0.288424 -0.013523 0.431111 0.253 Uiso 1 1 calc R U . . .
C44 C -0.3244(14) 0.0475(13) 0.5049(5) 0.244(4) Uani 1 1 d D U . . .
H44A H -0.356227 -0.016791 0.517324 0.293 Uiso 0.598(5) 1 calc R U P A 1
H44B H -0.248099 0.027305 0.531726 0.293 Uiso 0.598(5) 1 calc R U P A 1
H44C H -0.287889 -0.042599 0.527137 0.293 Uiso 0.402(5) 1 calc R U P A 2
H44D H -0.291007 0.092081 0.524103 0.293 Uiso 0.402(5) 1 calc R U P A 2
C45A C -0.438(2) 0.1837(18) 0.4978(8) 0.226(5) Uani 0.598(5) 1 d D U P A 1
H45A H -0.423659 0.245285 0.467694 0.271 Uiso 0.598(5) 1 calc R U P A 1
H45B H -0.525662 0.189409 0.488457 0.271 Uiso 0.598(5) 1 calc R U P A 1
C46A C -0.431(2) 0.2086(17) 0.5508(8) 0.236(5) Uani 0.598(5) 1 d D U P A 1
H46A H -0.407956 0.128938 0.580548 0.283 Uiso 0.598(5) 1 calc R U P A 1
H46B H -0.357040 0.229771 0.553088 0.283 Uiso 0.598(5) 1 calc R U P A 1
C47A C -0.543(2) 0.3027(15) 0.5621(8) 0.226(4) Uani 0.598(5) 1 d D U P A 1
H47A H -0.527299 0.297926 0.602179 0.271 Uiso 0.598(5) 1 calc R U P A 1
H47B H -0.615044 0.278932 0.559279 0.271 Uiso 0.598(5) 1 calc R U P A 1
C48A C -0.595(2) 0.4277(15) 0.5340(9) 0.226(5) Uani 0.598(5) 1 d D U P A 1
H48A H -0.655298 0.438213 0.502025 0.271 Uiso 0.598(5) 1 calc R U P A 1
H48B H -0.519036 0.436273 0.517365 0.271 Uiso 0.598(5) 1 calc R U P A 1
Br1A Br -0.6900(4) 0.5762(4) 0.55824(13) 0.2011(17) Uani 0.598(5) 1 d D U P A 1
C45B C -0.475(2) 0.113(2) 0.4963(12) 0.238(5) Uani 0.402(5) 1 d D U P A 2
H45C H -0.510164 0.050906 0.501677 0.285 Uiso 0.402(5) 1 calc R U P A 2
H45D H -0.510385 0.174198 0.458711 0.285 Uiso 0.402(5) 1 calc R U P A 2
C46B C -0.504(3) 0.180(2) 0.5430(11) 0.230(5) Uani 0.402(5) 1 d D U P A 2
H46C H -0.582774 0.179893 0.560886 0.276 Uiso 0.402(5) 1 calc R U P A 2
H46D H -0.425847 0.138621 0.572162 0.276 Uiso 0.402(5) 1 calc R U P A 2
C47B C -0.530(3) 0.307(2) 0.5149(12) 0.229(4) Uani 0.402(5) 1 d D U P A 2
H47C H -0.536879 0.320669 0.473592 0.275 Uiso 0.402(5) 1 calc R U P A 2
H47D H -0.459738 0.325500 0.526903 0.275 Uiso 0.402(5) 1 calc R U P A 2
C48B C -0.666(3) 0.388(2) 0.5341(10) 0.218(5) Uani 0.402(5) 1 d D U P A 2
H48C H -0.709480 0.333312 0.548313 0.261 Uiso 0.402(5) 1 calc R U P A 2
H48D H -0.725735 0.457132 0.501480 0.261 Uiso 0.402(5) 1 calc R U P A 2
Br1B Br -0.6469(5) 0.4580(7) 0.5903(2) 0.233(3) Uani 0.402(5) 1 d D U P A 2
C49 C 0.1700(8) 0.6660(7) 0.0014(3) 0.103(2) Uani 1 1 d . . . . .
H49A H 0.187090 0.735354 -0.019702 0.155 Uiso 1 1 calc R U . . .
H49B H 0.228094 0.623611 0.037237 0.155 Uiso 1 1 calc R U . . .
H49C H 0.188848 0.604090 -0.020490 0.155 Uiso 1 1 calc R U . . .
C50 C -0.2919(9) 0.4460(8) 0.1391(4) 0.122(3) Uani 1 1 d . . . . .
H50A H -0.308545 0.378049 0.162079 0.182 Uiso 1 1 calc R U . . .
H50B H -0.318692 0.514968 0.157591 0.182 Uiso 1 1 calc R U . . .
H50C H -0.344094 0.479488 0.102065 0.182 Uiso 1 1 calc R U . . .
C51 C 0.0922(8) 0.9846(7) 0.0899(3) 0.109(3) Uani 1 1 d . . . . .
H51A H 0.157638 1.011627 0.098406 0.163 Uiso 1 1 calc R U . . .
H51B H 0.138483 0.892947 0.092585 0.163 Uiso 1 1 calc R U . . .
H51C H 0.046898 1.032098 0.051749 0.163 Uiso 1 1 calc R U . . .
C52 C -0.4971(11) 0.8961(11) 0.1528(5) 0.178(5) Uani 1 1 d . . . . .
H52A H -0.557555 0.863300 0.144632 0.267 Uiso 1 1 calc R U . . .
H52B H -0.454596 0.854173 0.191633 0.267 Uiso 1 1 calc R U . . .
H52C H -0.548235 0.988435 0.147740 0.267 Uiso 1 1 calc R U . . .
C53 C 0.3404(9) 0.8283(8) 0.2733(4) 0.137(3) Uani 1 1 d . . . . .
H53A H 0.437349 0.790244 0.283093 0.206 Uiso 1 1 calc R U . . .
H53B H 0.322462 0.817988 0.236566 0.206 Uiso 1 1 calc R U . . .
H53C H 0.298356 0.919395 0.271546 0.206 Uiso 1 1 calc R U . . .
C54 C -0.2989(9) 0.8382(8) 0.3366(4) 0.141(4) Uani 1 1 d . . . . .
H54A H -0.396390 0.876048 0.328706 0.212 Uiso 1 1 calc R U . . .
H54B H -0.256766 0.750504 0.333113 0.212 Uiso 1 1 calc R U . . .
H54C H -0.276074 0.837549 0.374939 0.212 Uiso 1 1 calc R U . . .
C55 C 0.5840(8) 0.3939(8) 0.2856(4) 0.120(3) Uani 1 1 d . . . . .
H55A H 0.654304 0.355433 0.262339 0.180 Uiso 1 1 calc R U . . .
H55B H 0.520218 0.480976 0.264483 0.180 Uiso 1 1 calc R U . . .
H55C H 0.624473 0.396474 0.319852 0.180 Uiso 1 1 calc R U . . .
C56 C 0.0394(11) 0.3848(10) 0.4492(5) 0.180(5) Uani 1 1 d . . . . .
H56A H -0.031760 0.424369 0.471907 0.270 Uiso 1 1 calc R U . . .
H56B H 0.000958 0.374263 0.416625 0.270 Uiso 1 1 calc R U . . .
H56C H 0.106829 0.301080 0.471939 0.270 Uiso 1 1 calc R U . . .
C57 C 0.303(3) 0.629(3) 0.1583(11) 0.254(8) Uani 1 1 d . U . . .
C58 C 0.1881(18) 0.6433(15) 0.1962(8) 0.274(7) Uani 1 1 d D U . . .
H58A H 0.222403 0.634244 0.234664 0.329 Uiso 0.81(3) 1 calc R U P B 1
H58B H 0.114161 0.731480 0.182387 0.329 Uiso 0.81(3) 1 calc R U P B 1
H58C H 0.229660 0.584049 0.233869 0.329 Uiso 0.19(3) 1 calc R U P B 2
H58D H 0.146321 0.731017 0.200867 0.329 Uiso 0.19(3) 1 calc R U P B 2
C59A C 0.130(2) 0.555(2) 0.2007(10) 0.273(8) Uani 0.81(3) 1 d D U P B 1
H59A H 0.201561 0.465465 0.212655 0.328 Uiso 0.81(3) 1 calc R U P B 1
H59B H 0.082901 0.569985 0.164161 0.328 Uiso 0.81(3) 1 calc R U P B 1
C60A C 0.034(2) 0.584(3) 0.2442(9) 0.281(8) Uani 0.81(3) 1 d D U P B 1
H60A H 0.077500 0.524231 0.281534 0.337 Uiso 0.81(3) 1 calc R U P B 1
H60B H 0.002666 0.672373 0.246948 0.337 Uiso 0.81(3) 1 calc R U P B 1
C59B C 0.077(7) 0.619(9) 0.177(2) 0.283(12) Uani 0.19(3) 1 d D U P B 2
H59C H 0.111588 0.529304 0.176782 0.340 Uiso 0.19(3) 1 calc R U P B 2
H59D H 0.031768 0.676146 0.139825 0.340 Uiso 0.19(3) 1 calc R U P B 2
C60B C -0.015(6) 0.652(7) 0.223(4) 0.287(12) Uani 0.19(3) 1 d D U P B 2
H60C H 0.036278 0.630139 0.259940 0.344 Uiso 0.19(3) 1 calc R U P B 2
H60D H -0.082330 0.743190 0.213161 0.344 Uiso 0.19(3) 1 calc R U P B 2
C61 C -0.0808(18) 0.5683(19) 0.2251(8) 0.298(8) Uani 1 1 d D U . . .
H61A H -0.044156 0.495875 0.207832 0.357 Uiso 0.81(3) 1 calc R U P B 1
H61B H -0.138580 0.645907 0.195000 0.357 Uiso 0.81(3) 1 calc R U P B 1
H61C H -0.007110 0.482669 0.226047 0.357 Uiso 0.19(3) 1 calc R U P B 2
H61D H -0.134728 0.600357 0.188077 0.357 Uiso 0.19(3) 1 calc R U P B 2
C62 C -0.171(3) 0.545(3) 0.2686(13) 0.291(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.384(8) . ?
O1 C36 1.386(9) . ?
N1 C57 0.94(3) . ?
O2 C6 1.370(8) . ?
O2 C39 1.385(9) . ?
N2 C62 0.94(4) . ?
O3 C10 1.400(7) . ?
O3 C49 1.416(8) . ?
O4 C13 1.389(7) . ?
O4 C50 1.417(8) . ?
O5 C17 1.396(8) . ?
O5 C51 1.413(8) . ?
O6 C52 1.370(10) . ?
O6 C20 1.377(8) . ?
O7 C24 1.383(8) . ?
O7 C53 1.391(8) . ?
O8 C27 1.380(8) . ?
O8 C54 1.417(8) . ?
O9 C31 1.382(8) . ?
O9 C55 1.432(8) . ?
O10 C34 1.371(8) . ?
O10 C56 1.405(9) . ?
C1 C6 1.375(9) . ?
C1 C2 1.381(9) . ?
C1 C35 1.515(9) . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(9) . ?
C4 C5 1.390(8) . ?
C4 C7 1.548(9) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.518(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.370(9) . ?
C8 C9 1.385(8) . ?
C9 C10 1.368(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(8) . ?
C11 C12 1.391(8) . ?
C11 C14 1.504(8) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C14 C15 1.510(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.371(9) . ?
C15 C16 1.375(9) . ?
C16 C17 1.361(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(9) . ?
C18 C19 1.406(9) . ?
C18 C21 1.495(9) . ?
C19 C20 1.391(9) . ?
C19 H19 0.9500 . ?
C21 C22 1.488(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(9) . ?
C22 C27 1.400(9) . ?
C23 C24 1.355(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(9) . ?
C25 C26 1.383(9) . ?
C25 C28 1.518(9) . ?
C26 C27 1.365(9) . ?
C26 H26 0.9500 . ?
C28 C29 1.518(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.386(9) . ?
C29 C30 1.392(9) . ?
C30 C31 1.378(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(9) . ?
C32 C33 1.382(9) . ?
C32 C35 1.506(9) . ?
C33 C34 1.374(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.421(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.135(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.523(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.475(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.449(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.595(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.559(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45B 1.499(17) . ?
C44 C45A 1.534(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C45A C46A 1.421(16) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.347(15) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.353(15) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A Br1A 1.879(15) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C45B C46B 1.523(18) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.423(18) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.546(18) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B Br1B 1.862(18) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.56(3) . ?
C58 C59A 1.476(9) . ?
C58 C59B 1.51(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59A C60A 1.506(9) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61 1.492(9) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C59B C60B 1.53(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61 1.50(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61 C62 1.54(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?

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
C3 O1 C36 122.0(7) . . ?
C6 O2 C39 118.7(6) . . ?
C10 O3 C49 118.0(6) . . ?
C13 O4 C50 117.4(6) . . ?
C17 O5 C51 118.1(6) . . ?
C52 O6 C20 121.0(7) . . ?
C24 O7 C53 118.9(6) . . ?
C27 O8 C54 117.3(7) . . ?
C31 O9 C55 118.6(6) . . ?
C34 O10 C56 118.2(6) . . ?
C6 C1 C2 117.0(7) . . ?
C6 C1 C35 122.7(7) . . ?
C2 C1 C35 120.3(7) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 O1 125.1(7) . . ?
C4 C3 O1 115.2(7) . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 C7 120.9(7) . . ?
C5 C4 C7 120.5(6) . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 O2 123.3(7) . . ?
C5 C6 C1 121.8(7) . . ?
O2 C6 C1 114.9(7) . . ?
C8 C7 C4 111.7(5) . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C4 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C13 C8 C9 119.0(7) . . ?
C13 C8 C7 121.1(7) . . ?
C9 C8 C7 120.0(7) . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 O3 123.7(6) . . ?
C11 C10 O3 114.8(7) . . ?
C10 C11 C12 117.7(7) . . ?
C10 C11 C14 122.5(6) . . ?
C12 C11 C14 119.8(7) . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C8 C13 C12 121.0(6) . . ?
C8 C13 O4 115.6(7) . . ?
C12 C13 O4 123.4(7) . . ?
C11 C14 C15 111.7(5) . . ?
C11 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 116.6(7) . . ?
C20 C15 C14 120.0(7) . . ?
C16 C15 C14 123.2(7) . . ?
C17 C16 C15 122.6(7) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 122.0(7) . . ?
C16 C17 O5 123.3(7) . . ?
C18 C17 O5 114.6(7) . . ?
C17 C18 C19 116.3(7) . . ?
C17 C18 C21 121.8(7) . . ?
C19 C18 C21 121.9(7) . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C15 C20 O6 117.1(7) . . ?
C15 C20 C19 121.7(7) . . ?
O6 C20 C19 121.2(7) . . ?
C22 C21 C18 112.7(5) . . ?
C22 C21 H21A 109.0 . . ?
C18 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C18 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 116.0(7) . . ?
C23 C22 C21 122.3(7) . . ?
C27 C22 C21 121.6(8) . . ?
C24 C23 C22 123.2(7) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 O7 124.7(7) . . ?
C23 C24 C25 120.2(8) . . ?
O7 C24 C25 115.0(7) . . ?
C26 C25 C24 117.5(7) . . ?
C26 C25 C28 122.0(7) . . ?
C24 C25 C28 120.4(8) . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 O8 123.6(7) . . ?
C26 C27 C22 121.5(8) . . ?
O8 C27 C22 114.9(8) . . ?
C25 C28 C29 111.4(5) . . ?
C25 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 117.8(7) . . ?
C34 C29 C28 122.7(8) . . ?
C30 C29 C28 119.5(7) . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 O9 123.5(8) . . ?
C30 C31 C32 121.0(8) . . ?
O9 C31 C32 115.5(8) . . ?
C33 C32 C31 117.1(7) . . ?
C33 C32 C35 122.3(7) . . ?
C31 C32 C35 120.6(8) . . ?
C34 C33 C32 122.5(7) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
O10 C34 C33 124.8(7) . . ?
O10 C34 C29 114.9(8) . . ?
C33 C34 C29 120.3(8) . . ?
C32 C35 C1 111.4(5) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 C37 110.7(8) . . ?
O1 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 175.4(13) . . ?
C37 C38 H38 180.0 . . ?
O2 C39 C40 109.4(7) . . ?
O2 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O2 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 115.3(8) . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 119.2(9) . . ?
C42 C41 H41A 107.5 . . ?
C40 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C40 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C41 C42 C43 119.2(10) . . ?
C41 C42 H42A 107.5 . . ?
C43 C42 H42A 107.5 . . ?
C41 C42 H42B 107.5 . . ?
C43 C42 H42B 107.5 . . ?
H42A C42 H42B 107.0 . . ?
C44 C43 C42 113.5(10) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45B C44 C43 102.5(12) . . ?
C45A C44 C43 100.1(10) . . ?
C45A C44 H44A 111.7 . . ?
C43 C44 H44A 111.7 . . ?
C45A C44 H44B 111.7 . . ?
C43 C44 H44B 111.7 . . ?
H44A C44 H44B 109.5 . . ?
C45B C44 H44C 111.3 . . ?
C43 C44 H44C 111.3 . . ?
C45B C44 H44D 111.3 . . ?
C43 C44 H44D 111.3 . . ?
H44C C44 H44D 109.2 . . ?
C46A C45A C44 104.8(14) . . ?
C46A C45A H45A 110.8 . . ?
C44 C45A H45A 110.8 . . ?
C46A C45A H45B 110.8 . . ?
C44 C45A H45B 110.8 . . ?
H45A C45A H45B 108.9 . . ?
C47A C46A C45A 116.5(17) . . ?
C47A C46A H46A 108.2 . . ?
C45A C46A H46A 108.2 . . ?
C47A C46A H46B 108.2 . . ?
C45A C46A H46B 108.2 . . ?
H46A C46A H46B 107.3 . . ?
C46A C47A C48A 124.6(18) . . ?
C46A C47A H47A 106.2 . . ?
C48A C47A H47A 106.2 . . ?
C46A C47A H47B 106.2 . . ?
C48A C47A H47B 106.2 . . ?
H47A C47A H47B 106.4 . . ?
C47A C48A Br1A 131.1(16) . . ?
C47A C48A H48A 104.5 . . ?
Br1A C48A H48A 104.5 . . ?
C47A C48A H48B 104.5 . . ?
Br1A C48A H48B 104.5 . . ?
H48A C48A H48B 105.6 . . ?
C44 C45B C46B 99.3(15) . . ?
C44 C45B H45C 111.9 . . ?
C46B C45B H45C 111.9 . . ?
C44 C45B H45D 111.9 . . ?
C46B C45B H45D 111.9 . . ?
H45C C45B H45D 109.6 . . ?
C47B C46B C45B 103.7(16) . . ?
C47B C46B H46C 111.0 . . ?
C45B C46B H46C 111.0 . . ?
C47B C46B H46D 111.0 . . ?
C45B C46B H46D 111.0 . . ?
H46C C46B H46D 109.0 . . ?
C46B C47B C48B 101.9(15) . . ?
C46B C47B H47C 111.4 . . ?
C48B C47B H47C 111.4 . . ?
C46B C47B H47D 111.4 . . ?
C48B C47B H47D 111.4 . . ?
H47C C47B H47D 109.2 . . ?
C47B C48B Br1B 111.9(15) . . ?
C47B C48B H48C 109.2 . . ?
Br1B C48B H48C 109.2 . . ?
C47B C48B H48D 109.2 . . ?
Br1B C48B H48D 109.2 . . ?
H48C C48B H48D 107.9 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 C58 180(3) . . ?
C59A C58 C57 118.7(16) . . ?
C59B C58 C57 118(2) . . ?
C59A C58 H58A 107.6 . . ?
C57 C58 H58A 107.6 . . ?
C59A C58 H58B 107.6 . . ?
C57 C58 H58B 107.6 . . ?
H58A C58 H58B 107.1 . . ?
C59B C58 H58C 107.7 . . ?
C57 C58 H58C 107.7 . . ?
C59B C58 H58D 107.7 . . ?
C57 C58 H58D 107.7 . . ?
H58C C58 H58D 107.1 . . ?
C58 C59A C60A 105.8(11) . . ?
C58 C59A H59A 110.6 . . ?
C60A C59A H59A 110.6 . . ?
C58 C59A H59B 110.6 . . ?
C60A C59A H59B 110.6 . . ?
H59A C59A H59B 108.7 . . ?
C61 C60A C59A 106.1(11) . . ?
C61 C60A H60A 110.5 . . ?
C59A C60A H60A 110.5 . . ?
C61 C60A H60B 110.5 . . ?
C59A C60A H60B 110.5 . . ?
H60A C60A H60B 108.7 . . ?
C58 C59B C60B 101.1(18) . . ?
C58 C59B H59C 111.6 . . ?
C60B C59B H59C 111.6 . . ?
C58 C59B H59D 111.6 . . ?
C60B C59B H59D 111.6 . . ?
H59C C59B H59D 109.4 . . ?
C61 C60B C59B 102.3(18) . . ?
C61 C60B H60C 111.3 . . ?
C59B C60B H60C 111.3 . . ?
C61 C60B H60D 111.3 . . ?
C59B C60B H60D 111.3 . . ?
H60C C60B H60D 109.2 . . ?
C60A C61 C62 118.5(18) . . ?
C60B C61 C62 127(3) . . ?
C60A C61 H61A 107.7 . . ?
C62 C61 H61A 107.7 . . ?
C60A C61 H61B 107.7 . . ?
C62 C61 H61B 107.7 . . ?
H61A C61 H61B 107.1 . . ?
C60B C61 H61C 105.7 . . ?
C62 C61 H61C 105.7 . . ?
C60B C61 H61D 105.7 . . ?
C62 C61 H61D 105.7 . . ?
H61C C61 H61D 106.1 . . ?
N2 C62 C61 142(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.7(9) . . . . ?
C35 C1 C2 C3 -178.4(6) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C1 C2 C3 O1 179.6(6) . . . . ?
C36 O1 C3 C2 -8.6(11) . . . . ?
C36 O1 C3 C4 170.4(6) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
O1 C3 C4 C5 -179.4(5) . . . . ?
C2 C3 C4 C7 176.1(6) . . . . ?
O1 C3 C4 C7 -2.9(9) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C7 C4 C5 C6 -177.7(6) . . . . ?
C4 C5 C6 O2 -178.7(6) . . . . ?
C4 C5 C6 C1 2.7(10) . . . . ?
C39 O2 C6 C5 -3.3(10) . . . . ?
C39 O2 C6 C1 175.4(6) . . . . ?
C2 C1 C6 C5 -2.3(10) . . . . ?
C35 C1 C6 C5 176.7(6) . . . . ?
C2 C1 C6 O2 178.9(6) . . . . ?
C35 C1 C6 O2 -2.0(9) . . . . ?
C3 C4 C7 C8 -88.3(8) . . . . ?
C5 C4 C7 C8 88.1(7) . . . . ?
C4 C7 C8 C13 -93.3(7) . . . . ?
C4 C7 C8 C9 87.2(7) . . . . ?
C13 C8 C9 C10 0.8(9) . . . . ?
C7 C8 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 -2.1(9) . . . . ?
C8 C9 C10 O3 178.9(5) . . . . ?
C49 O3 C10 C9 -2.4(9) . . . . ?
C49 O3 C10 C11 178.5(6) . . . . ?
C9 C10 C11 C12 1.7(9) . . . . ?
O3 C10 C11 C12 -179.2(5) . . . . ?
C9 C10 C11 C14 178.2(6) . . . . ?
O3 C10 C11 C14 -2.7(9) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C14 C11 C12 C13 -176.7(6) . . . . ?
C9 C8 C13 C12 0.7(9) . . . . ?
C7 C8 C13 C12 -178.8(6) . . . . ?
C9 C8 C13 O4 -178.5(5) . . . . ?
C7 C8 C13 O4 1.9(8) . . . . ?
C11 C12 C13 C8 -1.0(9) . . . . ?
C11 C12 C13 O4 178.2(6) . . . . ?
C50 O4 C13 C8 -172.4(6) . . . . ?
C50 O4 C13 C12 8.4(9) . . . . ?
C10 C11 C14 C15 -86.5(8) . . . . ?
C12 C11 C14 C15 89.8(7) . . . . ?
C11 C14 C15 C20 -89.8(8) . . . . ?
C11 C14 C15 C16 85.1(7) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 -175.3(6) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C15 C16 C17 O5 177.6(5) . . . . ?
C51 O5 C17 C16 -3.2(9) . . . . ?
C51 O5 C17 C18 174.7(6) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
O5 C17 C18 C19 -178.1(5) . . . . ?
C16 C17 C18 C21 178.4(6) . . . . ?
O5 C17 C18 C21 0.4(8) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C21 C18 C19 C20 -177.5(6) . . . . ?
C16 C15 C20 O6 -179.3(5) . . . . ?
C14 C15 C20 O6 -4.1(9) . . . . ?
C16 C15 C20 C19 1.1(10) . . . . ?
C14 C15 C20 C19 176.3(6) . . . . ?
C52 O6 C20 C15 -172.4(8) . . . . ?
C52 O6 C20 C19 7.2(11) . . . . ?
C18 C19 C20 C15 -1.5(10) . . . . ?
C18 C19 C20 O6 179.0(6) . . . . ?
C17 C18 C21 C22 -87.9(8) . . . . ?
C19 C18 C21 C22 90.5(8) . . . . ?
C18 C21 C22 C23 92.3(8) . . . . ?
C18 C21 C22 C27 -85.3(8) . . . . ?
C27 C22 C23 C24 -0.7(10) . . . . ?
C21 C22 C23 C24 -178.4(6) . . . . ?
C22 C23 C24 O7 -180.0(6) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C53 O7 C24 C23 -0.6(10) . . . . ?
C53 O7 C24 C25 179.8(6) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
O7 C24 C25 C26 -179.6(6) . . . . ?
C23 C24 C25 C28 177.9(6) . . . . ?
O7 C24 C25 C28 -2.5(9) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C28 C25 C26 C27 -177.1(6) . . . . ?
C25 C26 C27 O8 -178.6(6) . . . . ?
C25 C26 C27 C22 -1.2(11) . . . . ?
C54 O8 C27 C26 -7.8(10) . . . . ?
C54 O8 C27 C22 174.6(6) . . . . ?
C23 C22 C27 C26 1.5(10) . . . . ?
C21 C22 C27 C26 179.2(6) . . . . ?
C23 C22 C27 O8 179.1(6) . . . . ?
C21 C22 C27 O8 -3.2(9) . . . . ?
C26 C25 C28 C29 87.2(8) . . . . ?
C24 C25 C28 C29 -89.8(8) . . . . ?
C25 C28 C29 C34 -94.4(8) . . . . ?
C25 C28 C29 C30 83.9(8) . . . . ?
C34 C29 C30 C31 1.2(10) . . . . ?
C28 C29 C30 C31 -177.2(6) . . . . ?
C29 C30 C31 O9 178.7(6) . . . . ?
C29 C30 C31 C32 -0.4(10) . . . . ?
C55 O9 C31 C30 4.1(10) . . . . ?
C55 O9 C31 C32 -176.8(6) . . . . ?
C30 C31 C32 C33 -1.4(10) . . . . ?
O9 C31 C32 C33 179.5(6) . . . . ?
C30 C31 C32 C35 178.1(6) . . . . ?
O9 C31 C32 C35 -1.0(9) . . . . ?
C31 C32 C33 C34 2.4(10) . . . . ?
C35 C32 C33 C34 -177.1(6) . . . . ?
C56 O10 C34 C33 0.2(12) . . . . ?
C56 O10 C34 C29 -178.8(8) . . . . ?
C32 C33 C34 O10 179.5(6) . . . . ?
C32 C33 C34 C29 -1.6(11) . . . . ?
C30 C29 C34 O10 178.7(6) . . . . ?
C28 C29 C34 O10 -2.9(10) . . . . ?
C30 C29 C34 C33 -0.3(10) . . . . ?
C28 C29 C34 C33 178.1(6) . . . . ?
C33 C32 C35 C1 90.1(8) . . . . ?
C31 C32 C35 C1 -89.3(8) . . . . ?
C6 C1 C35 C32 -84.0(8) . . . . ?
C2 C1 C35 C32 95.0(8) . . . . ?
C3 O1 C36 C37 178.8(7) . . . . ?
C6 O2 C39 C40 171.7(6) . . . . ?
O2 C39 C40 C41 -176.2(7) . . . . ?
C39 C40 C41 C42 177.6(9) . . . . ?
C40 C41 C42 C43 174.2(10) . . . . ?
C41 C42 C43 C44 -156.5(10) . . . . ?
C42 C43 C44 C45B 155.3(14) . . . . ?
C42 C43 C44 C45A 110.8(15) . . . . ?
C43 C44 C45A C46A -149.7(16) . . . . ?
C44 C45A C46A C47A -159.4(18) . . . . ?
C45A C46A C47A C48A -66(4) . . . . ?
C46A C47A C48A Br1A -148(2) . . . . ?
C43 C44 C45B C46B -143.0(15) . . . . ?
C44 C45B C46B C47B 98(2) . . . . ?
C45B C46B C47B C48B 128.0(19) . . . . ?
C46B C47B C48B Br1B 102(2) . . . . ?
C57 C58 C59A C60A 174.4(17) . . . . ?
C58 C59A C60A C61 144(2) . . . . ?
C57 C58 C59B C60B -176(4) . . . . ?
C58 C59B C60B C61 -151(5) . . . . ?
C59A C60A C61 C62 159.1(19) . . . . ?
C59B C60B C61 C62 171(4) . . . . ?
C60A C61 C62 N2 117(7) . . . . ?
C60B C61 C62 N2 81(8) . . . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Pillar_D1
_database_code_depnum_ccdc_archive 'CCDC 2355741'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H146 Br2 Cl12 O21'
_chemical_formula_weight         2557.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.9763(19)
_cell_length_b                   12.9809(10)
_cell_length_c                   24.889(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.730(8)
_cell_angle_gamma                90
_cell_volume                     6490.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20201
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.935
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  0.972
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            49692
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11302
_reflns_number_gt                4677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11302
_refine_ls_number_parameters     748
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.3150
_refine_ls_wR_factor_gt          0.2477
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.32057(4) -0.40909(7) 0.76408(5) 0.1312(5) Uani 1 1 d . . . . .
Cl1 Cl 1.20583(19) 0.3803(2) 0.41678(19) 0.2138(18) Uani 1 1 d . . . . .
Cl2 Cl 1.28478(19) 0.2130(2) 0.46601(17) 0.2123(17) Uani 1 1 d . . . . .
Cl3 Cl 1.14581(18) 0.2049(2) 0.45007(15) 0.1904(13) Uani 1 1 d . . . . .
Cl4 Cl 0.5657(2) -0.0652(4) 0.4423(2) 0.249(2) Uani 1 1 d . . . . .
Cl5A Cl 0.4631(6) 0.0353(15) 0.3495(5) 0.319(8) Uani 0.662(16) 1 d . U P A 1
Cl5B Cl 0.5075(14) -0.047(2) 0.3387(6) 0.266(9) Uani 0.338(16) 1 d . U P A 2
Cl6 Cl 0.5127(3) 0.1295(5) 0.4387(3) 0.331(4) Uani 1 1 d . . . . .
O1 O 0.7274(3) 0.6548(4) 0.3908(3) 0.1338(19) Uani 1 1 d . U . . .
O2 O 0.82431(19) 0.2805(3) 0.48399(18) 0.0846(12) Uani 1 1 d . . . . .
O3 O 0.7986(2) 0.6634(3) 0.21108(19) 0.0940(13) Uani 1 1 d . . . . .
O4 O 0.9732(2) 0.5166(3) 0.4070(2) 0.0976(14) Uani 1 1 d . . . . .
O5 O 0.7137(2) 0.3471(3) 0.0811(2) 0.1029(15) Uani 1 1 d . . . . .
O6 O 0.9685(2) 0.3547(3) 0.2251(2) 0.0940(14) Uani 1 1 d . . . . .
O7 O 0.5724(2) 0.1346(5) 0.1681(2) 0.1206(17) Uani 1 1 d . . . . .
O8 O 0.8345(2) 0.0245(3) 0.1960(2) 0.0918(13) Uani 1 1 d . . . . .
O9 O 0.5886(2) 0.3327(4) 0.3514(2) 0.1061(15) Uani 1 1 d . . . . .
O10 O 0.7294(3) -0.0294(4) 0.3613(2) 0.1126(16) Uani 1 1 d . . . . .
C1 C 0.7338(3) 0.3857(5) 0.4428(3) 0.0752(16) Uani 1 1 d . . . . .
C2 C 0.7081(4) 0.4805(6) 0.4195(3) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.661346 0.491279 0.408087 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7503(4) 0.5592(5) 0.4129(3) 0.0830(18) Uani 1 1 d . . . . .
C4 C 0.8179(3) 0.5453(5) 0.4294(3) 0.0783(17) Uani 1 1 d . . . . .
C5 C 0.8432(3) 0.4519(5) 0.4539(2) 0.0733(16) Uani 1 1 d . . . . .
H5 H 0.890029 0.442212 0.466493 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8018(3) 0.3731(5) 0.4604(2) 0.0719(16) Uani 1 1 d . . . . .
C7 C 0.8647(3) 0.6273(4) 0.4184(3) 0.0816(18) Uani 1 1 d . . . . .
H7A H 0.845089 0.696472 0.419265 0.098 Uiso 1 1 calc R U . . .
H7B H 0.907732 0.624593 0.448207 0.098 Uiso 1 1 calc R U . . .
C62 C 0.4773(6) -0.0536(9) 0.0395(5) 0.146(4) Uani 1 1 d . . . . .
H62 H 0.461640 -0.091043 0.065954 0.175 Uiso 1 1 calc R U . . .
C61 C 0.5687(6) -0.0006(8) 0.0050(5) 0.144(4) Uani 1 1 d . . . . .
H61 H 0.614601 -0.000998 0.007089 0.172 Uiso 1 1 calc R U . . .
C60 C 0.5476(5) -0.0518(7) 0.0444(4) 0.127(3) Uani 1 1 d D U . . .
C59A C 0.6015(16) -0.102(2) 0.0929(14) 0.132(5) Uani 0.5 1 d D U P B 1
H59A H 0.646740 -0.086293 0.096040 0.158 Uiso 0.5 1 calc R U P B 1
O11A O 0.5897(7) -0.1604(11) 0.1281(7) 0.160(5) Uani 0.5 1 d . U P B 1
C63A C 0.5839(14) -0.116(3) 0.0871(16) 0.137(6) Uani 0.5 1 d . U P B 2
H63A H 0.554899 -0.141634 0.108806 0.205 Uiso 0.5 1 calc R U P B 2
H63B H 0.601333 -0.174476 0.070712 0.205 Uiso 0.5 1 calc R U P B 2
H63C H 0.620991 -0.077468 0.111851 0.205 Uiso 0.5 1 calc R U P B 2
C8 C 0.8761(3) 0.6095(4) 0.3620(3) 0.0709(16) Uani 1 1 d . . . . .
C9 C 0.8326(3) 0.6480(4) 0.3125(3) 0.0726(16) Uani 1 1 d . . . . .
H9 H 0.796179 0.689800 0.314607 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8410(3) 0.6270(4) 0.2611(3) 0.0744(17) Uani 1 1 d . . . . .
C11 C 0.8949(3) 0.5677(4) 0.2568(3) 0.0685(15) Uani 1 1 d . . . . .
C12 C 0.9386(3) 0.5323(4) 0.3050(3) 0.0724(16) Uani 1 1 d . . . . .
H12 H 0.975993 0.493003 0.302861 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9297(3) 0.5520(4) 0.3567(3) 0.0723(16) Uani 1 1 d . . . . .
C14 C 0.9056(3) 0.5441(4) 0.1999(3) 0.0722(16) Uani 1 1 d . . . . .
H14A H 0.887679 0.601658 0.173808 0.087 Uiso 1 1 calc R U . . .
H14B H 0.953888 0.538909 0.204339 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8718(3) 0.4444(4) 0.1747(3) 0.0703(15) Uani 1 1 d . . . . .
C16 C 0.8079(3) 0.4434(4) 0.1400(3) 0.0758(16) Uani 1 1 d . . . . .
H16 H 0.783911 0.506240 0.131929 0.091 Uiso 1 1 calc R U . . .
C17 C 0.7773(3) 0.3518(5) 0.1162(3) 0.0782(17) Uani 1 1 d . . . . .
C18 C 0.8109(3) 0.2594(4) 0.1294(2) 0.0722(16) Uani 1 1 d . . . . .
C19 C 0.8739(3) 0.2593(4) 0.1653(3) 0.0761(16) Uani 1 1 d . . . . .
H19 H 0.896957 0.195773 0.174464 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9053(3) 0.3509(4) 0.1890(3) 0.0711(16) Uani 1 1 d . . . . .
C21 C 0.7764(3) 0.1579(4) 0.1075(3) 0.0835(18) Uani 1 1 d . . . . .
H21A H 0.744818 0.169318 0.069914 0.100 Uiso 1 1 calc R U . . .
H21B H 0.810185 0.107542 0.103460 0.100 Uiso 1 1 calc R U . . .
C22 C 0.7393(3) 0.1136(5) 0.1458(3) 0.0757(17) Uani 1 1 d . . . . .
C23 C 0.6733(3) 0.1420(5) 0.1384(3) 0.0849(18) Uani 1 1 d . . . . .
H23 H 0.651574 0.185984 0.108166 0.102 Uiso 1 1 calc R U . . .
C24 C 0.6392(3) 0.1071(5) 0.1745(3) 0.0873(19) Uani 1 1 d . . . . .
C25 C 0.6691(3) 0.0437(5) 0.2191(3) 0.0753(17) Uani 1 1 d . . . . .
C26 C 0.7342(3) 0.0145(4) 0.2249(3) 0.0816(18) Uani 1 1 d . . . . .
H26 H 0.755406 -0.031742 0.254223 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7693(3) 0.0503(4) 0.1896(3) 0.0722(16) Uani 1 1 d . . . . .
C28 C 0.6333(4) 0.0083(5) 0.2603(3) 0.099(2) Uani 1 1 d . . . . .
H28A H 0.648430 -0.061912 0.273545 0.119 Uiso 1 1 calc R U . . .
H28B H 0.584852 0.005322 0.241391 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6465(3) 0.0814(5) 0.3108(3) 0.0840(18) Uani 1 1 d . . . . .
C30 C 0.6099(3) 0.1744(6) 0.3073(3) 0.0825(18) Uani 1 1 d . . . . .
H30 H 0.575748 0.189399 0.273776 0.099 Uiso 1 1 calc R U . . .
C31 C 0.6223(3) 0.2436(6) 0.3510(3) 0.0843(18) Uani 1 1 d . . . . .
C32 C 0.6726(3) 0.2219(5) 0.4003(3) 0.0782(17) Uani 1 1 d . . . . .
C33 C 0.7074(3) 0.1317(5) 0.4030(3) 0.0831(18) Uani 1 1 d . . . . .
H33 H 0.741715 0.116787 0.436441 0.100 Uiso 1 1 calc R U . . .
C34 C 0.6950(3) 0.0616(5) 0.3597(3) 0.0837(18) Uani 1 1 d . . . . .
C35 C 0.6879(3) 0.2973(5) 0.4486(3) 0.0868(19) Uani 1 1 d . . . . .
H35A H 0.708963 0.259558 0.483788 0.104 Uiso 1 1 calc R U . . .
H35B H 0.645556 0.326696 0.451703 0.104 Uiso 1 1 calc R U . . .
C36 C 0.6601(5) 0.6824(9) 0.3830(5) 0.165(3) Uani 1 1 d D U . . .
H36A H 0.642033 0.645354 0.410137 0.199 Uiso 1 1 calc R U . . .
H36B H 0.656424 0.757382 0.388714 0.199 Uiso 1 1 calc R U . . .
C37 C 0.6249(6) 0.6555(10) 0.3282(6) 0.181(4) Uani 1 1 d D U . . .
C38 C 0.5895(8) 0.6243(14) 0.2872(8) 0.257(7) Uani 1 1 d . U . . .
H38 H 0.560198 0.598605 0.253312 0.309 Uiso 1 1 calc R U . . .
C39 C 0.8935(3) 0.2672(5) 0.5087(3) 0.0829(18) Uani 1 1 d . . . . .
H39A H 0.909859 0.315029 0.540722 0.100 Uiso 1 1 calc R U . . .
H39B H 0.918019 0.281027 0.480925 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9036(3) 0.1559(5) 0.5287(3) 0.0817(18) Uani 1 1 d . . . . .
H40A H 0.876620 0.142886 0.554738 0.098 Uiso 1 1 calc R U . . .
H40B H 0.887151 0.109681 0.496003 0.098 Uiso 1 1 calc R U . . .
C41 C 0.9753(3) 0.1300(5) 0.5579(3) 0.091(2) Uani 1 1 d . . . . .
H41A H 0.991743 0.175045 0.591155 0.110 Uiso 1 1 calc R U . . .
H41B H 1.002599 0.143502 0.532209 0.110 Uiso 1 1 calc R U . . .
C42 C 0.9835(3) 0.0174(5) 0.5766(3) 0.0885(19) Uani 1 1 d . . . . .
H42A H 0.957526 0.005063 0.603444 0.106 Uiso 1 1 calc R U . . .
H42B H 0.964867 -0.027177 0.543488 0.106 Uiso 1 1 calc R U . . .
C43 C 1.0557(4) -0.0129(5) 0.6040(3) 0.105(2) Uani 1 1 d . . . . .
H43A H 1.074743 0.032782 0.636486 0.126 Uiso 1 1 calc R U . . .
H43B H 1.081463 -0.002542 0.576757 0.126 Uiso 1 1 calc R U . . .
C44 C 1.0628(3) -0.1246(5) 0.6237(3) 0.092(2) Uani 1 1 d . . . . .
H44A H 1.037966 -0.134180 0.651664 0.111 Uiso 1 1 calc R U . . .
H44B H 1.042298 -0.169886 0.591327 0.111 Uiso 1 1 calc R U . . .
C45 C 1.1334(4) -0.1570(6) 0.6492(4) 0.116(3) Uani 1 1 d . . . . .
H45A H 1.157397 -0.148478 0.620546 0.139 Uiso 1 1 calc R U . . .
H45B H 1.153929 -0.109014 0.680299 0.139 Uiso 1 1 calc R U . . .
C46 C 1.1448(3) -0.2618(6) 0.6709(3) 0.108(2) Uani 1 1 d . . . . .
H46A H 1.130877 -0.311187 0.639400 0.130 Uiso 1 1 calc R U . . .
H46B H 1.117059 -0.274524 0.696456 0.130 Uiso 1 1 calc R U . . .
C47 C 1.2190(4) -0.2806(6) 0.7031(5) 0.136(3) Uani 1 1 d D . . . .
H47A H 1.246431 -0.267443 0.677450 0.164 Uiso 1 1 calc R U . . .
H47B H 1.232658 -0.230664 0.734406 0.164 Uiso 1 1 calc R U . . .
C48 C 1.2322(5) -0.3829(8) 0.7253(6) 0.175(5) Uani 1 1 d D . . . .
H48A H 1.218180 -0.432467 0.693852 0.210 Uiso 1 1 calc R U . . .
H48B H 1.204549 -0.395688 0.750776 0.210 Uiso 1 1 calc R U . . .
C49 C 0.7350(3) 0.6991(6) 0.2100(3) 0.109(2) Uani 1 1 d . . . . .
H49A H 0.714287 0.650050 0.229818 0.164 Uiso 1 1 calc R U . . .
H49B H 0.707475 0.705648 0.171040 0.164 Uiso 1 1 calc R U . . .
H49C H 0.739002 0.766411 0.228513 0.164 Uiso 1 1 calc R U . . .
C50 C 1.0279(4) 0.4566(6) 0.4046(3) 0.122(3) Uani 1 1 d . . . . .
H50A H 1.012300 0.396479 0.380605 0.183 Uiso 1 1 calc R U . . .
H50B H 1.052221 0.433586 0.442459 0.183 Uiso 1 1 calc R U . . .
H50C H 1.057554 0.497823 0.389041 0.183 Uiso 1 1 calc R U . . .
C51 C 0.6759(5) 0.4352(6) 0.0696(4) 0.151(4) Uani 1 1 d . . . . .
H51A H 0.676826 0.469882 0.104796 0.226 Uiso 1 1 calc R U . . .
H51B H 0.629893 0.417282 0.049287 0.226 Uiso 1 1 calc R U . . .
H51C H 0.694030 0.481364 0.046474 0.226 Uiso 1 1 calc R U . . .
C52 C 1.0041(3) 0.2607(5) 0.2378(4) 0.125(3) Uani 1 1 d . . . . .
H52A H 0.977301 0.210251 0.251001 0.187 Uiso 1 1 calc R U . . .
H52B H 1.046062 0.272500 0.267140 0.187 Uiso 1 1 calc R U . . .
H52C H 1.013660 0.234362 0.204009 0.187 Uiso 1 1 calc R U . . .
C53 C 0.5419(4) 0.2063(8) 0.1250(5) 0.160(4) Uani 1 1 d . . . . .
H53A H 0.570283 0.267318 0.128368 0.240 Uiso 1 1 calc R U . . .
H53B H 0.498412 0.226755 0.128869 0.240 Uiso 1 1 calc R U . . .
H53C H 0.535908 0.174234 0.088285 0.240 Uiso 1 1 calc R U . . .
C54 C 0.8651(4) -0.0534(6) 0.2337(4) 0.121(3) Uani 1 1 d . . . . .
H54A H 0.877312 -0.026263 0.272052 0.182 Uiso 1 1 calc R U . . .
H54B H 0.905217 -0.077287 0.224795 0.182 Uiso 1 1 calc R U . . .
H54C H 0.834144 -0.111170 0.230604 0.182 Uiso 1 1 calc R U . . .
C55 C 0.5346(4) 0.3534(7) 0.3027(4) 0.124(3) Uani 1 1 d . . . . .
H55A H 0.550009 0.348607 0.269232 0.186 Uiso 1 1 calc R U . . .
H55B H 0.517464 0.422899 0.305416 0.186 Uiso 1 1 calc R U . . .
H55C H 0.499046 0.302965 0.300177 0.186 Uiso 1 1 calc R U . . .
C56 C 0.7686(5) -0.0651(6) 0.4129(4) 0.133(3) Uani 1 1 d . . . . .
H56A H 0.804853 -0.016242 0.428346 0.199 Uiso 1 1 calc R U . . .
H56B H 0.787242 -0.132424 0.407931 0.199 Uiso 1 1 calc R U . . .
H56C H 0.741279 -0.071734 0.438687 0.199 Uiso 1 1 calc R U . . .
C57 C 0.5383(5) 0.0301(10) 0.3984(4) 0.151(4) Uani 1 1 d . . . . .
H57 H 0.574136 0.055977 0.382677 0.181 Uiso 1 1 calc R U . A 1
C58 C 1.2120(5) 0.2829(7) 0.4606(5) 0.155(4) Uani 1 1 d . . . . .
H58 H 1.218058 0.314645 0.498309 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C48 1.858(9) . ?
Cl1 C58 1.649(9) . ?
Cl2 C58 1.747(9) . ?
Cl3 C58 1.678(10) . ?
Cl4 C57 1.641(12) . ?
Cl5A C57 1.693(14) . ?
Cl5B C57 1.75(2) . ?
Cl6 C57 1.808(13) . ?
O1 C3 1.385(8) . ?
O1 C36 1.414(10) . ?
O2 C6 1.362(7) . ?
O2 C39 1.414(7) . ?
O3 C10 1.388(7) . ?
O3 C49 1.405(7) . ?
O4 C13 1.398(7) . ?
O4 C50 1.403(8) . ?
O5 C17 1.369(7) . ?
O5 C51 1.374(8) . ?
O6 C20 1.372(7) . ?
O6 C52 1.418(7) . ?
O7 C24 1.409(8) . ?
O7 C53 1.425(10) . ?
O8 C27 1.372(7) . ?
O8 C54 1.403(8) . ?
O9 C31 1.357(8) . ?
O9 C55 1.426(8) . ?
O10 C34 1.378(8) . ?
O10 C56 1.389(9) . ?
C1 C6 1.376(8) . ?
C1 C2 1.401(8) . ?
C1 C35 1.531(9) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(9) . ?
C4 C5 1.392(8) . ?
C4 C7 1.525(9) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.510(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C62 C61 1.427(14) 3_655 ?
C62 C60 1.444(13) . ?
C62 H62 0.9500 . ?
C61 C60 1.359(12) . ?
C61 H61 0.9500 . ?
C60 C63A 1.39(3) . ?
C60 C59A 1.539(10) . ?
C59A O11A 1.24(4) . ?
C59A H59A 0.9500 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C8 C13 1.387(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(8) . ?
C11 C12 1.363(8) . ?
C11 C14 1.525(8) . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C14 C15 1.522(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.369(8) . ?
C15 C20 1.397(7) . ?
C16 C17 1.399(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(8) . ?
C18 C19 1.366(8) . ?
C18 C21 1.526(8) . ?
C19 C20 1.405(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.508(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.364(8) . ?
C22 C23 1.393(9) . ?
C23 C24 1.376(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(9) . ?
C25 C26 1.384(8) . ?
C25 C28 1.507(9) . ?
C26 C27 1.381(9) . ?
C26 H26 0.9500 . ?
C28 C29 1.535(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.367(9) . ?
C29 C30 1.420(9) . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C32 C33 1.372(8) . ?
C32 C35 1.510(9) . ?
C33 C34 1.378(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.394(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.150(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.495(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.459(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.552(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.434(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C58 H58 1.0000 . ?

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
C3 O1 C36 120.0(7) . . ?
C6 O2 C39 118.6(5) . . ?
C10 O3 C49 119.3(5) . . ?
C13 O4 C50 118.4(6) . . ?
C17 O5 C51 119.6(5) . . ?
C20 O6 C52 117.5(5) . . ?
C24 O7 C53 117.9(7) . . ?
C27 O8 C54 120.2(5) . . ?
C31 O9 C55 116.3(6) . . ?
C34 O10 C56 118.6(6) . . ?
C6 C1 C2 118.4(6) . . ?
C6 C1 C35 120.3(6) . . ?
C2 C1 C35 121.3(6) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 O1 116.6(7) . . ?
C4 C3 C2 120.4(6) . . ?
O1 C3 C2 123.0(6) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 C7 121.2(6) . . ?
C5 C4 C7 120.2(6) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O2 C6 C1 116.1(6) . . ?
O2 C6 C5 123.6(5) . . ?
C1 C6 C5 120.2(6) . . ?
C8 C7 C4 110.0(5) . . ?
C8 C7 H7A 109.7 . . ?
C4 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C61 C62 C60 120.2(10) 3_655 . ?
C61 C62 H62 119.9 3_655 . ?
C60 C62 H62 119.9 . . ?
C60 C61 C62 120.9(11) . 3_655 ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 3_655 . ?
C61 C60 C63A 129(2) . . ?
C61 C60 C62 118.9(10) . . ?
C63A C60 C62 112.0(18) . . ?
C61 C60 C59A 116.9(19) . . ?
C62 C60 C59A 124.2(19) . . ?
O11A C59A C60 124(3) . . ?
O11A C59A H59A 117.9 . . ?
C60 C59A H59A 117.9 . . ?
C60 C63A H63A 109.5 . . ?
C60 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C60 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C13 C8 C9 116.8(6) . . ?
C13 C8 C7 121.4(6) . . ?
C9 C8 C7 121.8(6) . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 O3 123.3(6) . . ?
C9 C10 C11 120.5(6) . . ?
O3 C10 C11 116.2(6) . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 C14 120.6(6) . . ?
C10 C11 C14 121.3(6) . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 O4 123.2(6) . . ?
C8 C13 O4 115.5(6) . . ?
C15 C14 C11 112.2(4) . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 119.6(6) . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
O5 C17 C18 116.7(5) . . ?
O5 C17 C16 123.5(6) . . ?
C18 C17 C16 119.8(6) . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 C21 120.1(5) . . ?
C17 C18 C21 120.6(6) . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
O6 C20 C15 117.2(5) . . ?
O6 C20 C19 123.7(5) . . ?
C15 C20 C19 119.1(6) . . ?
C22 C21 C18 112.4(5) . . ?
C22 C21 H21A 109.1 . . ?
C18 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C18 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.5(6) . . ?
C27 C22 C21 122.0(6) . . ?
C23 C22 C21 119.4(6) . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 O7 121.9(7) . . ?
C25 C24 O7 116.7(7) . . ?
C24 C25 C26 117.0(7) . . ?
C24 C25 C28 122.0(7) . . ?
C26 C25 C28 121.0(7) . . ?
C27 C26 C25 122.1(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C22 C27 O8 117.1(6) . . ?
C22 C27 C26 120.2(6) . . ?
O8 C27 C26 122.7(6) . . ?
C25 C28 C29 111.2(5) . . ?
C25 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 117.7(7) . . ?
C34 C29 C28 121.6(7) . . ?
C30 C29 C28 120.6(7) . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O9 C31 C30 125.5(6) . . ?
O9 C31 C32 115.4(6) . . ?
C30 C31 C32 119.1(6) . . ?
C33 C32 C31 118.1(6) . . ?
C33 C32 C35 121.7(6) . . ?
C31 C32 C35 120.2(6) . . ?
C32 C33 C34 123.2(6) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C29 C34 O10 115.9(7) . . ?
C29 C34 C33 119.8(7) . . ?
O10 C34 C33 124.3(6) . . ?
C32 C35 C1 113.9(5) . . ?
C32 C35 H35A 108.8 . . ?
C1 C35 H35A 108.8 . . ?
C32 C35 H35B 108.8 . . ?
C1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 O1 107.3(9) . . ?
C37 C36 H36A 110.3 . . ?
O1 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O1 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C36 169(2) . . ?
C37 C38 H38 180.0 . . ?
O2 C39 C40 106.6(5) . . ?
O2 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 113.3(5) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 111.7(6) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 113.2(6) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 112.5(6) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 113.4(6) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 117.1(7) . . ?
C46 C45 H45A 108.0 . . ?
C44 C45 H45A 108.0 . . ?
C46 C45 H45B 108.0 . . ?
C44 C45 H45B 108.0 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 111.7(7) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 113.5(7) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 Br1 115.0(7) . . ?
C47 C48 H48A 108.5 . . ?
Br1 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
Br1 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl4 C57 Cl5A 125.7(8) . . ?
Cl4 C57 Cl5B 96.1(11) . . ?
Cl4 C57 Cl6 105.8(6) . . ?
Cl5A C57 Cl6 90.3(10) . . ?
Cl5B C57 Cl6 141.4(13) . . ?
Cl4 C57 H57 110.8 . . ?
Cl5A C57 H57 110.8 . . ?
Cl6 C57 H57 110.8 . . ?
Cl1 C58 Cl3 117.1(7) . . ?
Cl1 C58 Cl2 110.5(6) . . ?
Cl3 C58 Cl2 111.3(5) . . ?
Cl1 C58 H58 105.6 . . ?
Cl3 C58 H58 105.6 . . ?
Cl2 C58 H58 105.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.7(9) . . . . ?
C35 C1 C2 C3 -178.1(6) . . . . ?
C36 O1 C3 C4 -167.7(7) . . . . ?
C36 O1 C3 C2 11.1(11) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 O1 -179.2(6) . . . . ?
O1 C3 C4 C5 177.5(6) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
O1 C3 C4 C7 -5.9(9) . . . . ?
C2 C3 C4 C7 175.2(6) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C7 C4 C5 C6 -174.8(5) . . . . ?
C39 O2 C6 C1 -172.8(5) . . . . ?
C39 O2 C6 C5 6.9(9) . . . . ?
C2 C1 C6 O2 178.4(5) . . . . ?
C35 C1 C6 O2 -1.8(8) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
C35 C1 C6 C5 178.5(5) . . . . ?
C4 C5 C6 O2 179.9(5) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C3 C4 C7 C8 -89.4(7) . . . . ?
C5 C4 C7 C8 87.1(7) . . . . ?
C62 C61 C60 C63A 173(2) 3_655 . . . ?
C62 C61 C60 C62 2.2(17) 3_655 . . . ?
C62 C61 C60 C59A -175.9(18) 3_655 . . . ?
C61 C62 C60 C61 -2.2(17) 3_655 . . . ?
C61 C62 C60 C63A -175(2) 3_655 . . . ?
C61 C62 C60 C59A 175.8(19) 3_655 . . . ?
C61 C60 C59A O11A -171(3) . . . . ?
C62 C60 C59A O11A 11(5) . . . . ?
C4 C7 C8 C13 -93.2(7) . . . . ?
C4 C7 C8 C9 85.4(7) . . . . ?
C13 C8 C9 C10 2.2(9) . . . . ?
C7 C8 C9 C10 -176.4(5) . . . . ?
C8 C9 C10 O3 179.6(5) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C49 O3 C10 C9 -17.9(8) . . . . ?
C49 O3 C10 C11 163.1(5) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
O3 C10 C11 C12 178.7(5) . . . . ?
C9 C10 C11 C14 -179.5(5) . . . . ?
O3 C10 C11 C14 -0.5(8) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C14 C11 C12 C13 -179.5(5) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C11 C12 C13 O4 179.7(5) . . . . ?
C9 C8 C13 C12 -1.3(8) . . . . ?
C7 C8 C13 C12 177.3(5) . . . . ?
C9 C8 C13 O4 178.6(5) . . . . ?
C7 C8 C13 O4 -2.8(8) . . . . ?
C50 O4 C13 C12 -1.1(9) . . . . ?
C50 O4 C13 C8 179.0(6) . . . . ?
C12 C11 C14 C15 89.9(7) . . . . ?
C10 C11 C14 C15 -91.0(6) . . . . ?
C11 C14 C15 C16 90.9(7) . . . . ?
C11 C14 C15 C20 -86.4(6) . . . . ?
C20 C15 C16 C17 -3.7(9) . . . . ?
C14 C15 C16 C17 179.0(5) . . . . ?
C51 O5 C17 C18 175.3(7) . . . . ?
C51 O5 C17 C16 -2.6(11) . . . . ?
C15 C16 C17 O5 -179.7(6) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
O5 C17 C18 C19 -178.4(6) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
O5 C17 C18 C21 -2.7(9) . . . . ?
C16 C17 C18 C21 175.3(6) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C21 C18 C19 C20 -175.9(6) . . . . ?
C52 O6 C20 C15 -177.1(6) . . . . ?
C52 O6 C20 C19 1.5(9) . . . . ?
C16 C15 C20 O6 -178.3(5) . . . . ?
C14 C15 C20 O6 -1.0(8) . . . . ?
C16 C15 C20 C19 3.1(9) . . . . ?
C14 C15 C20 C19 -179.6(5) . . . . ?
C18 C19 C20 O6 -179.7(6) . . . . ?
C18 C19 C20 C15 -1.2(9) . . . . ?
C19 C18 C21 C22 88.1(7) . . . . ?
C17 C18 C21 C22 -87.6(7) . . . . ?
C18 C21 C22 C27 -87.8(7) . . . . ?
C18 C21 C22 C23 88.7(7) . . . . ?
C27 C22 C23 C24 0.0(9) . . . . ?
C21 C22 C23 C24 -176.6(5) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C22 C23 C24 O7 180.0(5) . . . . ?
C53 O7 C24 C23 -4.4(10) . . . . ?
C53 O7 C24 C25 175.3(7) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
O7 C24 C25 C26 178.6(5) . . . . ?
C23 C24 C25 C28 177.5(6) . . . . ?
O7 C24 C25 C28 -2.2(9) . . . . ?
C24 C25 C26 C27 2.8(9) . . . . ?
C28 C25 C26 C27 -176.4(5) . . . . ?
C23 C22 C27 O8 -179.4(5) . . . . ?
C21 C22 C27 O8 -2.9(8) . . . . ?
C23 C22 C27 C26 1.0(9) . . . . ?
C21 C22 C27 C26 177.6(5) . . . . ?
C54 O8 C27 C22 -169.1(6) . . . . ?
C54 O8 C27 C26 10.4(9) . . . . ?
C25 C26 C27 C22 -2.6(9) . . . . ?
C25 C26 C27 O8 177.9(5) . . . . ?
C24 C25 C28 C29 -92.2(7) . . . . ?
C26 C25 C28 C29 86.9(8) . . . . ?
C25 C28 C29 C34 -96.1(8) . . . . ?
C25 C28 C29 C30 81.6(8) . . . . ?
C34 C29 C30 C31 0.4(9) . . . . ?
C28 C29 C30 C31 -177.4(6) . . . . ?
C55 O9 C31 C30 2.3(10) . . . . ?
C55 O9 C31 C32 -176.5(6) . . . . ?
C29 C30 C31 O9 -178.5(6) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
O9 C31 C32 C33 178.5(5) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
O9 C31 C32 C35 -2.1(9) . . . . ?
C30 C31 C32 C35 179.1(6) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C35 C32 C33 C34 -179.6(6) . . . . ?
C30 C29 C34 O10 -179.9(5) . . . . ?
C28 C29 C34 O10 -2.2(9) . . . . ?
C30 C29 C34 C33 -0.9(9) . . . . ?
C28 C29 C34 C33 176.8(6) . . . . ?
C56 O10 C34 C29 -166.1(6) . . . . ?
C56 O10 C34 C33 15.0(10) . . . . ?
C32 C33 C34 C29 0.8(10) . . . . ?
C32 C33 C34 O10 179.7(6) . . . . ?
C33 C32 C35 C1 96.7(7) . . . . ?
C31 C32 C35 C1 -82.7(7) . . . . ?
C6 C1 C35 C32 -85.3(7) . . . . ?
C2 C1 C35 C32 94.5(7) . . . . ?
C3 O1 C36 C37 -92.8(11) . . . . ?
O1 C36 C37 C38 125(8) . . . . ?
C6 O2 C39 C40 -177.3(5) . . . . ?
O2 C39 C40 C41 -178.2(5) . . . . ?
C39 C40 C41 C42 -179.2(6) . . . . ?
C40 C41 C42 C43 177.4(6) . . . . ?
C41 C42 C43 C44 178.5(6) . . . . ?
C42 C43 C44 C45 178.3(7) . . . . ?
C43 C44 C45 C46 178.0(7) . . . . ?
C44 C45 C46 C47 -172.4(7) . . . . ?
C45 C46 C47 C48 179.9(9) . . . . ?
C46 C47 C48 Br1 179.9(7) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_Pillar_D2_C2_by_C
_database_code_depnum_ccdc_archive 'CCDC 2375228'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H81 Br N2 O12'
_chemical_formula_weight         1126.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.6570(4)
_cell_length_b                   16.4198(3)
_cell_length_c                   37.8697(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.4980(10)
_cell_angle_gamma                90
_cell_volume                     12222.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      66.61

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             4784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.402
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            34185
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.945
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_full        66.639
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10664
_reflns_number_gt                9492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+9.5578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10664
_refine_ls_number_parameters     785
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1656
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.14275(2) 0.46345(3) 0.67281(2) 0.09313(16) Uani 1 1 d . . . . .
O13 O -0.1026(6) 0.5386(10) 0.2273(4) 0.252(5) Uani 0.5 1 d D U P A -1
N3 N -0.0056(7) 0.5956(5) 0.2503(6) 0.151(3) Uani 0.5 1 d D U P A -1
C63 C 0.0317(8) 0.5239(5) 0.2568(4) 0.174(5) Uani 0.5 1 d D U P A -1
H63A H 0.000685 0.477160 0.256946 0.261 Uiso 0.5 1 calc R U P A -1
H63B H 0.065540 0.516544 0.238239 0.261 Uiso 0.5 1 calc R U P A -1
H63C H 0.054779 0.528067 0.279779 0.261 Uiso 0.5 1 calc R U P A -1
C64 C 0.0434(7) 0.6609(5) 0.2505(4) 0.176(5) Uani 0.5 1 d D U P A -1
H64A H 0.020124 0.712686 0.246121 0.264 Uiso 0.5 1 calc R U P A -1
H64B H 0.066359 0.662927 0.273614 0.264 Uiso 0.5 1 calc R U P A -1
H64C H 0.077119 0.651405 0.232074 0.264 Uiso 0.5 1 calc R U P A -1
C65 C -0.0758(7) 0.5997(9) 0.2389(4) 0.184(4) Uani 0.5 1 d D U P A -1
H65 H -0.100458 0.649235 0.240443 0.221 Uiso 0.5 1 calc R U P A -1
O11 O 0.000000 0.2595(2) 0.250000 0.1312(16) Uani 1 2 d S T P . .
N1 N 0.000000 0.1230(2) 0.250000 0.0762(9) Uani 1 2 d S T P . .
C59 C -0.0167(4) 0.1953(4) 0.26167(16) 0.0875(18) Uani 0.5 1 d . . P B -1
H59 H -0.045335 0.196663 0.281730 0.105 Uiso 0.5 1 calc R U P B -1
C58 C -0.0205(4) 0.0498(5) 0.2655(2) 0.107(3) Uani 0.5 1 d . . P B -1
H58A H -0.001784 0.003968 0.252145 0.161 Uiso 0.5 1 calc R U P B -1
H58B H -0.003773 0.047536 0.289924 0.161 Uiso 0.5 1 calc R U P B -1
H58C H -0.070277 0.046619 0.265250 0.161 Uiso 0.5 1 calc R U P B -1
C57 C 0.0452(4) 0.1166(6) 0.2192(2) 0.108(2) Uani 0.5 1 d . . P B -1
H57A H 0.052899 0.058993 0.213711 0.161 Uiso 0.5 1 calc R U P B -1
H57B H 0.023872 0.143479 0.198852 0.161 Uiso 0.5 1 calc R U P B -1
H57C H 0.088766 0.142875 0.224663 0.161 Uiso 0.5 1 calc R U P B -1
O1 O 0.83592(8) 0.79928(11) 0.34540(5) 0.0681(4) Uani 1 1 d . . . . .
C60A C 0.1981(6) 0.0160(7) 0.1469(4) 0.173(3) Uani 0.578(5) 1 d D U P C 1
H60A H 0.153868 0.036253 0.138591 0.260 Uiso 0.578(5) 1 calc R U P C 1
H60B H 0.191342 -0.033533 0.160939 0.260 Uiso 0.578(5) 1 calc R U P C 1
H60C H 0.220210 0.057591 0.161572 0.260 Uiso 0.578(5) 1 calc R U P C 1
C61A C 0.3033(5) -0.0312(7) 0.1263(4) 0.185(3) Uani 0.578(5) 1 d D U P C 1
H61A H 0.328178 -0.041860 0.104527 0.277 Uiso 0.578(5) 1 calc R U P C 1
H61B H 0.327965 0.009304 0.140494 0.277 Uiso 0.578(5) 1 calc R U P C 1
H61C H 0.299097 -0.081820 0.139861 0.277 Uiso 0.578(5) 1 calc R U P C 1
C62A C 0.2107(6) 0.0063(7) 0.0831(3) 0.184(3) Uani 0.578(5) 1 d D U P C 1
H62A H 0.164004 0.017810 0.078804 0.221 Uiso 0.578(5) 1 calc R U P C 1
N2A N 0.2389(6) -0.0017(12) 0.1181(2) 0.156(2) Uani 0.578(5) 1 d D U P C 1
O12A O 0.2521(7) -0.0029(6) 0.0590(3) 0.231(3) Uani 0.578(5) 1 d D U P C 1
C60B C 0.2821(9) -0.0300(10) 0.0964(5) 0.184(3) Uani 0.422(5) 1 d D U P C -1
H60D H 0.330620 -0.037689 0.101589 0.276 Uiso 0.422(5) 1 calc R U P C -1
H60E H 0.261758 -0.082365 0.089745 0.276 Uiso 0.422(5) 1 calc R U P C -1
H60F H 0.276734 0.008656 0.076856 0.276 Uiso 0.422(5) 1 calc R U P C -1
C61B C 0.1797(7) 0.0121(9) 0.1197(5) 0.171(3) Uani 0.422(5) 1 d D U P C -1
H61D H 0.157388 0.033412 0.140765 0.257 Uiso 0.422(5) 1 calc R U P C -1
H61E H 0.174094 0.050868 0.100180 0.257 Uiso 0.422(5) 1 calc R U P C -1
H61F H 0.159118 -0.040153 0.113068 0.257 Uiso 0.422(5) 1 calc R U P C -1
C62B C 0.2793(10) -0.0182(10) 0.1613(5) 0.191(3) Uani 0.422(5) 1 d D U P C -1
H62B H 0.272918 -0.069874 0.172044 0.229 Uiso 0.422(5) 1 calc R U P C -1
N2B N 0.2492(8) 0.0008(19) 0.1268(4) 0.167(3) Uani 0.422(5) 1 d D U P C -1
O12B O 0.3126(10) 0.0343(11) 0.1755(4) 0.281(7) Uani 0.422(5) 1 d D U P C -1
C1 C 0.66469(10) 0.70770(12) 0.35451(6) 0.0510(5) Uani 1 1 d . . . . .
O2 O 0.60446(9) 0.66875(11) 0.40482(5) 0.0689(4) Uani 1 1 d . . . . .
C2 C 0.72256(11) 0.74023(13) 0.33926(6) 0.0546(5) Uani 1 1 d . . . . .
H2 H 0.724755 0.744799 0.314290 0.065 Uiso 1 1 calc R U . . .
O3 O 1.03215(9) 0.61379(11) 0.38606(5) 0.0671(4) Uani 1 1 d . . . . .
C3 C 0.77716(11) 0.76617(13) 0.35965(6) 0.0535(5) Uani 1 1 d . . . . .
O4 O 0.82617(11) 0.68870(13) 0.47881(5) 0.0835(6) Uani 1 1 d . . . . .
C4 C 0.77558(11) 0.76154(12) 0.39627(6) 0.0535(5) Uani 1 1 d . . . . .
C5 C 0.71688(12) 0.72961(14) 0.41162(6) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.714228 0.726107 0.436615 0.068 Uiso 1 1 calc R U . . .
O5 O 0.98958(9) 0.32604(10) 0.34140(4) 0.0626(4) Uani 1 1 d . . . . .
O6 O 0.92506(11) 0.41024(12) 0.47821(4) 0.0785(5) Uani 1 1 d . . . . .
C6 C 0.66248(11) 0.70295(13) 0.39114(7) 0.0551(5) Uani 1 1 d . . . . .
C7 C 0.83568(12) 0.78724(14) 0.41886(6) 0.0575(5) Uani 1 1 d . . . . .
H7A H 0.818861 0.809126 0.441524 0.069 Uiso 1 1 calc R U . . .
H7B H 0.860451 0.831469 0.406707 0.069 Uiso 1 1 calc R U . . .
O7 O 0.77138(8) 0.33233(11) 0.27013(4) 0.0646(4) Uani 1 1 d . . . . .
C8 C 0.88467(11) 0.71736(13) 0.42637(6) 0.0503(5) Uani 1 1 d . . . . .
O8 O 0.76944(10) 0.21514(12) 0.40694(5) 0.0763(5) Uani 1 1 d . . . . .
C9 C 0.93626(11) 0.69911(13) 0.40288(6) 0.0501(5) Uani 1 1 d . . . . .
H9 H 0.941634 0.731857 0.382408 0.060 Uiso 1 1 calc R U . . .
O9 O 0.68528(9) 0.62050(10) 0.27549(5) 0.0678(4) Uani 1 1 d . . . . .
C10 C 0.98020(10) 0.63417(13) 0.40856(5) 0.0487(5) Uani 1 1 d . . . . .
O10 O 0.56435(8) 0.38508(10) 0.35871(5) 0.0640(4) Uani 1 1 d . . . . .
C11 C 0.97352(10) 0.58480(13) 0.43828(5) 0.0489(5) Uani 1 1 d . . . . .
C14 C 1.01785(11) 0.51074(14) 0.44397(6) 0.0531(5) Uani 1 1 d . . . . .
H14A H 1.023600 0.501158 0.469628 0.064 Uiso 1 1 calc R U . . .
H14B H 1.063384 0.521152 0.433956 0.064 Uiso 1 1 calc R U . . .
C13 C 0.87824(12) 0.66842(15) 0.45624(6) 0.0573(5) Uani 1 1 d . . . . .
C12 C 0.92216(12) 0.60367(15) 0.46190(6) 0.0574(5) Uani 1 1 d . . . . .
H12 H 0.917032 0.571284 0.482495 0.069 Uiso 1 1 calc R U . . .
C15 C 0.98782(11) 0.43533(13) 0.42695(5) 0.0487(4) Uani 1 1 d . . . . .
C16 C 1.00476(10) 0.41439(13) 0.39246(6) 0.0497(5) Uani 1 1 d . . . . .
H16 H 1.037107 0.446435 0.380187 0.060 Uiso 1 1 calc R U . . .
C17 C 0.97549(10) 0.34785(13) 0.37564(5) 0.0494(5) Uani 1 1 d . . . . .
C23 C 0.83186(11) 0.27957(12) 0.32163(6) 0.0500(5) Uani 1 1 d . . . . .
H23 H 0.874089 0.283264 0.309730 0.060 Uiso 1 1 calc R U . . .
C22 C 0.83058(11) 0.25023(12) 0.35605(6) 0.0485(4) Uani 1 1 d . . . . .
C21 C 0.89585(12) 0.22690(13) 0.37492(6) 0.0555(5) Uani 1 1 d . . . . .
H21A H 0.927994 0.203646 0.357650 0.067 Uiso 1 1 calc R U . . .
H21B H 0.885969 0.184399 0.392698 0.067 Uiso 1 1 calc R U . . .
C20 C 0.94066(12) 0.38681(14) 0.44434(5) 0.0543(5) Uani 1 1 d . . . . .
C19 C 0.91227(12) 0.31924(14) 0.42768(6) 0.0551(5) Uani 1 1 d . . . . .
H19 H 0.880961 0.286093 0.440136 0.066 Uiso 1 1 calc R U . . .
C18 C 0.92889(11) 0.29930(12) 0.39312(6) 0.0496(5) Uani 1 1 d . . . . .
C27 C 0.76778(12) 0.24511(13) 0.37267(6) 0.0528(5) Uani 1 1 d . . . . .
C26 C 0.70899(11) 0.26877(13) 0.35538(6) 0.0532(5) Uani 1 1 d . . . . .
H26 H 0.666704 0.264441 0.367189 0.064 Uiso 1 1 calc R U . . .
C25 C 0.71019(10) 0.29879(12) 0.32112(6) 0.0482(4) Uani 1 1 d . . . . .
C24 C 0.77279(11) 0.30354(12) 0.30433(5) 0.0485(4) Uani 1 1 d . . . . .
C28 C 0.64599(11) 0.32892(13) 0.30333(6) 0.0532(5) Uani 1 1 d . . . . .
H28A H 0.606750 0.297150 0.312028 0.064 Uiso 1 1 calc R U . . .
H28B H 0.649301 0.319940 0.277549 0.064 Uiso 1 1 calc R U . . .
C29 C 0.63386(9) 0.41903(13) 0.31040(6) 0.0481(4) Uani 1 1 d . . . . .
C30 C 0.66498(11) 0.47757(14) 0.28936(6) 0.0520(5) Uani 1 1 d . . . . .
H30 H 0.692491 0.460611 0.270217 0.062 Uiso 1 1 calc R U . . .
C31 C 0.65663(10) 0.55989(13) 0.29579(6) 0.0510(5) Uani 1 1 d . . . . .
C35 C 0.60739(11) 0.67610(13) 0.33155(7) 0.0556(5) Uani 1 1 d . . . . .
H35A H 0.606056 0.707102 0.309130 0.067 Uiso 1 1 calc R U . . .
H35B H 0.563575 0.684662 0.343696 0.067 Uiso 1 1 calc R U . . .
C34 C 0.59349(10) 0.44517(13) 0.33809(6) 0.0495(5) Uani 1 1 d . . . . .
C33 C 0.58467(10) 0.52769(13) 0.34426(6) 0.0505(5) Uani 1 1 d . . . . .
H33 H 0.556429 0.544714 0.363111 0.061 Uiso 1 1 calc R U . . .
C32 C 0.61616(10) 0.58592(13) 0.32353(6) 0.0489(5) Uani 1 1 d . . . . .
C46 C 0.24997(15) 0.5181(2) 0.57915(8) 0.0790(8) Uani 1 1 d . . . . .
H46A H 0.243889 0.464730 0.567352 0.095 Uiso 1 1 calc R U . . .
H46B H 0.216717 0.556300 0.568480 0.095 Uiso 1 1 calc R U . . .
C45 C 0.31949(17) 0.5482(2) 0.57157(9) 0.0876(9) Uani 1 1 d . . . . .
H45A H 0.352602 0.508832 0.581547 0.105 Uiso 1 1 calc R U . . .
H45B H 0.326077 0.600413 0.584221 0.105 Uiso 1 1 calc R U . . .
C44 C 0.33646(16) 0.5615(2) 0.53316(8) 0.0820(8) Uani 1 1 d . . . . .
H44A H 0.302269 0.598696 0.522603 0.098 Uiso 1 1 calc R U . . .
H44B H 0.333188 0.508771 0.520578 0.098 Uiso 1 1 calc R U . . .
C43 C 0.40692(17) 0.5970(2) 0.52752(9) 0.0900(9) Uani 1 1 d . . . . .
H43A H 0.408345 0.652094 0.538091 0.108 Uiso 1 1 calc R U . . .
H43B H 0.440384 0.562893 0.540447 0.108 Uiso 1 1 calc R U . . .
C42 C 0.42878(15) 0.6032(2) 0.48959(8) 0.0785(7) Uani 1 1 d . . . . .
H42A H 0.395198 0.636766 0.476480 0.094 Uiso 1 1 calc R U . . .
H42B H 0.428355 0.548059 0.479029 0.094 Uiso 1 1 calc R U . . .
C41 C 0.49898(15) 0.6401(2) 0.48486(8) 0.0811(8) Uani 1 1 d . . . . .
H41A H 0.498212 0.697415 0.492955 0.097 Uiso 1 1 calc R U . . .
H41B H 0.532004 0.610164 0.499890 0.097 Uiso 1 1 calc R U . . .
C40 C 0.52242(13) 0.63750(17) 0.44723(7) 0.0670(6) Uani 1 1 d . . . . .
H40A H 0.487814 0.664628 0.432168 0.080 Uiso 1 1 calc R U . . .
H40B H 0.525135 0.579878 0.439677 0.080 Uiso 1 1 calc R U . . .
C39 C 0.59036(14) 0.67733(18) 0.44096(7) 0.0710(7) Uani 1 1 d . . . . .
H39A H 0.588574 0.735683 0.447467 0.085 Uiso 1 1 calc R U . . .
H39B H 0.626177 0.650596 0.455377 0.085 Uiso 1 1 calc R U . . .
C38 C 0.96051(16) 0.8561(3) 0.29172(8) 0.0950(11) Uani 1 1 d . . . . .
H38 H 1.003766 0.877295 0.285539 0.114 Uiso 1 1 calc R U . . .
C37 C 0.90749(14) 0.8301(2) 0.29928(7) 0.0778(8) Uani 1 1 d . . . . .
C36 C 0.84154(14) 0.7961(2) 0.30831(7) 0.0787(8) Uani 1 1 d . . . . .
H36A H 0.804639 0.828220 0.297051 0.094 Uiso 1 1 calc R U . . .
H36B H 0.838081 0.739135 0.299981 0.094 Uiso 1 1 calc R U . . .
C48 C 0.16540(18) 0.4801(3) 0.62428(9) 0.1012(12) Uani 1 1 d . . . . .
H48A H 0.158535 0.428040 0.611532 0.121 Uiso 1 1 calc R U . . .
H48B H 0.132999 0.520060 0.614128 0.121 Uiso 1 1 calc R U . . .
C47 C 0.23345(14) 0.50825(19) 0.61748(7) 0.0728(7) Uani 1 1 d . . . . .
H47A H 0.266092 0.469252 0.628135 0.087 Uiso 1 1 calc R U . . .
H47B H 0.240029 0.561344 0.629422 0.087 Uiso 1 1 calc R U . . .
C49 C 1.03415(16) 0.6531(2) 0.35294(8) 0.0812(8) Uani 1 1 d . . . . .
H49A H 0.991199 0.643677 0.340249 0.122 Uiso 1 1 calc R U . . .
H49B H 1.071887 0.631132 0.339127 0.122 Uiso 1 1 calc R U . . .
H49C H 1.040744 0.711689 0.356438 0.122 Uiso 1 1 calc R U . . .
C51 C 1.03380(19) 0.37595(19) 0.32212(8) 0.0869(9) Uani 1 1 d . . . . .
H51A H 1.016407 0.431885 0.321932 0.130 Uiso 1 1 calc R U . . .
H51B H 1.036795 0.355794 0.297830 0.130 Uiso 1 1 calc R U . . .
H51C H 1.079079 0.375023 0.333158 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8111(2) 0.6342(2) 0.50624(9) 0.1026(12) Uani 1 1 d . . . . .
H50A H 0.803257 0.579770 0.496392 0.154 Uiso 1 1 calc R U . . .
H50B H 0.770180 0.652557 0.518493 0.154 Uiso 1 1 calc R U . . .
H50C H 0.849410 0.632223 0.522958 0.154 Uiso 1 1 calc R U . . .
C53 C 0.83419(15) 0.3478(2) 0.25364(7) 0.0815(8) Uani 1 1 d . . . . .
H53A H 0.861274 0.384934 0.268362 0.122 Uiso 1 1 calc R U . . .
H53B H 0.825978 0.372790 0.230488 0.122 Uiso 1 1 calc R U . . .
H53C H 0.858922 0.296507 0.250623 0.122 Uiso 1 1 calc R U . . .
C54 C 0.7072(2) 0.2022(3) 0.42388(10) 0.1087(12) Uani 1 1 d . . . . .
H54A H 0.686068 0.254796 0.429190 0.163 Uiso 1 1 calc R U . . .
H54B H 0.715070 0.172131 0.445890 0.163 Uiso 1 1 calc R U . . .
H54C H 0.676960 0.170619 0.408380 0.163 Uiso 1 1 calc R U . . .
C55 C 0.73045(17) 0.5975(2) 0.24849(9) 0.0894(9) Uani 1 1 d . . . . .
H55A H 0.765926 0.562004 0.258345 0.134 Uiso 1 1 calc R U . . .
H55B H 0.751461 0.646259 0.238408 0.134 Uiso 1 1 calc R U . . .
H55C H 0.705331 0.568221 0.229976 0.134 Uiso 1 1 calc R U . . .
C56 C 0.51020(16) 0.40851(19) 0.38083(8) 0.0817(8) Uani 1 1 d . . . . .
H56A H 0.527356 0.445228 0.399262 0.123 Uiso 1 1 calc R U . . .
H56B H 0.490432 0.360013 0.391793 0.123 Uiso 1 1 calc R U . . .
H56C H 0.475278 0.436536 0.366764 0.123 Uiso 1 1 calc R U . . .
C52 C 0.8804(2) 0.3622(2) 0.49773(8) 0.1021(12) Uani 1 1 d . . . . .
H52A H 0.837985 0.354707 0.484335 0.153 Uiso 1 1 calc R U . . .
H52B H 0.870589 0.389256 0.520190 0.153 Uiso 1 1 calc R U . . .
H52C H 0.901285 0.309061 0.502358 0.153 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C48 1.914(3) . ?
O13 C65 1.214(9) . ?
N3 C63 1.407(8) . ?
N3 C64 1.441(8) . ?
N3 C65 1.444(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
O11 C59 1.190(7) . ?
N1 C59 1.309(7) . ?
N1 C58 1.399(7) . ?
N1 C57 1.475(8) . ?
C59 H59 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 C3 1.390(3) . ?
O1 C36 1.411(3) . ?
C60A C61B 1.09(2) . ?
C60A N2B 1.292(18) . ?
C60A N2A 1.392(8) . ?
C60A C62B 1.77(2) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A N2B 1.19(2) . ?
C61A C60B 1.20(2) . ?
C61A N2A 1.388(9) . ?
C61A C62B 1.42(2) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A O12A 1.237(8) . ?
C62A N2A 1.437(9) . ?
C62A C61B 1.52(2) . ?
C62A C60B 1.60(2) . ?
C62A N2B 1.814(19) . ?
C62A H62A 0.9500 . ?
N2A C61B 1.187(18) . ?
N2A C60B 1.275(17) . ?
N2A C62B 1.83(2) . ?
O12A C60B 1.59(2) . ?
C60B N2B 1.418(9) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B N2B 1.401(9) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B O12B 1.205(9) . ?
C62B N2B 1.464(10) . ?
C62B H62B 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.390(3) . ?
C1 C35 1.509(3) . ?
O2 C6 1.377(3) . ?
O2 C39 1.406(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
O3 C10 1.377(3) . ?
O3 C49 1.411(3) . ?
C3 C4 1.389(3) . ?
O4 C13 1.380(3) . ?
O4 C50 1.404(4) . ?
C4 C5 1.399(3) . ?
C4 C7 1.513(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
O5 C17 1.376(3) . ?
O5 C51 1.404(3) . ?
O6 C20 1.376(3) . ?
O6 C52 1.396(3) . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O7 C24 1.379(3) . ?
O7 C53 1.411(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.394(3) . ?
O8 C27 1.388(3) . ?
O8 C54 1.402(4) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
O9 C31 1.381(3) . ?
O9 C55 1.411(4) . ?
C10 C11 1.394(3) . ?
O10 C34 1.385(3) . ?
O10 C56 1.413(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.510(3) . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C15 C20 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C23 C24 1.385(3) . ?
C23 C22 1.390(3) . ?
C23 H23 0.9500 . ?
C22 C27 1.393(3) . ?
C22 C21 1.513(3) . ?
C21 C18 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.391(3) . ?
C19 C18 1.391(3) . ?
C19 H19 0.9500 . ?
C27 C26 1.379(3) . ?
C26 C25 1.388(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.392(3) . ?
C25 C28 1.509(3) . ?
C28 C29 1.523(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.389(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C35 C32 1.522(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.386(3) . ?
C33 C32 1.387(3) . ?
C33 H33 0.9500 . ?
C46 C45 1.484(4) . ?
C46 C47 1.499(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 C44 1.511(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 C43 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C43 C42 1.506(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 C41 1.519(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 C40 1.502(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.508(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 C37 1.164(4) . ?
C38 H38 0.9500 . ?
C37 C36 1.455(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C48 C47 1.441(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
C63 N3 C64 105.9(9) . . ?
C63 N3 C65 125.9(11) . . ?
C64 N3 C65 127.2(11) . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 N3 118.8(12) . . ?
O13 C65 H65 120.6 . . ?
N3 C65 H65 120.6 . . ?
C59 N1 C58 124.3(5) . . ?
C59 N1 C57 119.1(6) . . ?
C58 N1 C57 116.5(7) . . ?
O11 C59 N1 127.4(6) . . ?
O11 C59 H59 116.3 . . ?
N1 C59 H59 116.3 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 O1 C36 116.41(18) . . ?
C61B C60A N2B 71.4(9) . . ?
C61B C60A N2A 55.5(10) . . ?
N2B C60A N2A 16.0(8) . . ?
C61B C60A C62B 124.0(11) . . ?
N2B C60A C62B 54.4(7) . . ?
N2A C60A C62B 69.6(8) . . ?
C61B C60A H60A 55.3 . . ?
N2B C60A H60A 124.5 . . ?
N2A C60A H60A 109.5 . . ?
C62B C60A H60A 178.2 . . ?
C61B C60A H60B 114.8 . . ?
N2B C60A H60B 105.7 . . ?
N2A C60A H60B 109.5 . . ?
C62B C60A H60B 72.4 . . ?
H60A C60A H60B 109.5 . . ?
C61B C60A H60C 135.8 . . ?
N2B C60A H60C 97.2 . . ?
N2A C60A H60C 109.5 . . ?
C62B C60A H60C 69.7 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N2B C61A C60B 72.7(10) . . ?
N2B C61A N2A 14.8(9) . . ?
C60B C61A N2A 58.4(9) . . ?
N2B C61A C62B 67.6(8) . . ?
C60B C61A C62B 139.3(13) . . ?
N2A C61A C62B 81.3(10) . . ?
N2B C61A H61A 123.0 . . ?
C60B C61A H61A 51.7 . . ?
N2A C61A H61A 109.5 . . ?
C62B C61A H61A 169.0 . . ?
N2B C61A H61B 97.6 . . ?
C60B C61A H61B 132.0 . . ?
N2A C61A H61B 109.5 . . ?
C62B C61A H61B 63.7 . . ?
H61A C61A H61B 109.5 . . ?
N2B C61A H61C 106.9 . . ?
C60B C61A H61C 118.4 . . ?
N2A C61A H61C 109.5 . . ?
C62B C61A H61C 67.2 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
O12A C62A N2A 114.7(10) . . ?
O12A C62A C61B 161.9(13) . . ?
N2A C62A C61B 47.2(9) . . ?
O12A C62A C60B 66.8(9) . . ?
N2A C62A C60B 49.2(9) . . ?
C61B C62A C60B 95.4(10) . . ?
O12A C62A N2B 113.2(11) . . ?
N2A C62A N2B 3.1(17) . . ?
C61B C62A N2B 48.7(6) . . ?
C60B C62A N2B 48.6(6) . . ?
O12A C62A H62A 122.6 . . ?
N2A C62A H62A 122.6 . . ?
C61B C62A H62A 75.5 . . ?
C60B C62A H62A 166.0 . . ?
N2B C62A H62A 124.1 . . ?
C61B N2A C60B 139.6(16) . . ?
C61B N2A C61A 161.3(14) . . ?
C60B N2A C61A 53.6(10) . . ?
C61B N2A C60A 49.4(9) . . ?
C60B N2A C60A 166.9(14) . . ?
C61A N2A C60A 115.2(9) . . ?
C61B N2A C62A 70.1(12) . . ?
C60B N2A C62A 72.1(12) . . ?
C61A N2A C62A 125.7(10) . . ?
C60A N2A C62A 119.0(11) . . ?
C61B N2A C62B 113.6(12) . . ?
C60B N2A C62B 103.6(12) . . ?
C61A N2A C62B 50.2(8) . . ?
C60A N2A C62B 65.1(8) . . ?
C62A N2A C62B 175.4(12) . . ?
C62A O12A C60B 67.6(8) . . ?
C61A C60B N2A 68.0(10) . . ?
C61A C60B N2B 53.0(11) . . ?
N2A C60B N2B 15.4(8) . . ?
C61A C60B O12A 164.5(15) . . ?
N2A C60B O12A 103.1(12) . . ?
N2B C60B O12A 116.9(14) . . ?
C61A C60B C62A 126.6(11) . . ?
N2A C60B C62A 58.6(7) . . ?
N2B C60B C62A 73.6(9) . . ?
O12A C60B C62A 45.6(7) . . ?
C61A C60B H60D 58.8 . . ?
N2A C60B H60D 124.8 . . ?
N2B C60B H60D 109.5 . . ?
O12A C60B H60D 124.5 . . ?
C62A C60B H60D 163.5 . . ?
C61A C60B H60E 111.4 . . ?
N2A C60B H60E 102.2 . . ?
N2B C60B H60E 109.5 . . ?
O12A C60B H60E 82.5 . . ?
C62A C60B H60E 83.8 . . ?
H60D C60B H60E 109.5 . . ?
C61A C60B H60F 139.0 . . ?
N2A C60B H60F 100.5 . . ?
N2B C60B H60F 109.5 . . ?
O12A C60B H60F 27.3 . . ?
C62A C60B H60F 55.4 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C60A C61B N2A 75.1(12) . . ?
C60A C61B N2B 60.9(12) . . ?
N2A C61B N2B 14.3(8) . . ?
C60A C61B C62A 137.1(14) . . ?
N2A C61B C62A 62.7(8) . . ?
N2B C61B C62A 76.6(10) . . ?
C60A C61B H61D 49.8 . . ?
N2A C61B H61D 123.8 . . ?
N2B C61B H61D 109.5 . . ?
C62A C61B H61D 162.0 . . ?
C60A C61B H61E 135.1 . . ?
N2A C61B H61E 101.0 . . ?
N2B C61B H61E 109.5 . . ?
C62A C61B H61E 53.0 . . ?
H61D C61B H61E 109.5 . . ?
C60A C61B H61F 115.1 . . ?
N2A C61B H61F 102.9 . . ?
N2B C61B H61F 109.5 . . ?
C62A C61B H61F 83.2 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
O12B C62B C61A 109.8(17) . . ?
O12B C62B N2B 117.3(11) . . ?
C61A C62B N2B 48.5(11) . . ?
O12B C62B C60A 113.2(16) . . ?
C61A C62B C60A 93.8(11) . . ?
N2B C62B C60A 45.8(9) . . ?
O12B C62B N2A 121.4(18) . . ?
C61A C62B N2A 48.5(7) . . ?
N2B C62B N2A 4.1(18) . . ?
C60A C62B N2A 45.4(5) . . ?
O12B C62B H62B 121.3 . . ?
C61A C62B H62B 108.1 . . ?
N2B C62B H62B 121.3 . . ?
C60A C62B H62B 107.0 . . ?
N2A C62B H62B 117.2 . . ?
C61A N2B C60A 143(2) . . ?
C61A N2B C61B 158(2) . . ?
C60A N2B C61B 47.7(10) . . ?
C61A N2B C60B 54.2(11) . . ?
C60A N2B C60B 155.7(16) . . ?
C61B N2B C60B 110.0(10) . . ?
C61A N2B C62B 64.0(13) . . ?
C60A N2B C62B 79.9(13) . . ?
C61B N2B C62B 125.8(18) . . ?
C60B N2B C62B 117.6(18) . . ?
C61A N2B C62A 112.1(12) . . ?
C60A N2B C62A 102.1(11) . . ?
C61B N2B C62A 54.6(9) . . ?
C60B N2B C62A 57.9(9) . . ?
C62B N2B C62A 170(2) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C35 120.2(2) . . ?
C6 C1 C35 121.74(19) . . ?
C6 O2 C39 119.78(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C10 O3 C49 117.7(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 O1 123.1(2) . . ?
C4 C3 O1 115.77(19) . . ?
C13 O4 C50 117.8(2) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C7 121.68(19) . . ?
C5 C4 C7 120.8(2) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C17 O5 C51 117.95(19) . . ?
C20 O6 C52 118.8(2) . . ?
O2 C6 C5 123.7(2) . . ?
O2 C6 C1 115.6(2) . . ?
C5 C6 C1 120.7(2) . . ?
C4 C7 C8 112.64(17) . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C24 O7 C53 117.84(19) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 120.5(2) . . ?
C13 C8 C7 121.6(2) . . ?
C27 O8 C54 117.9(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C31 O9 C55 118.2(2) . . ?
O3 C10 C9 123.68(19) . . ?
O3 C10 C11 115.71(19) . . ?
C9 C10 C11 120.61(19) . . ?
C34 O10 C56 117.22(19) . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C14 120.6(2) . . ?
C10 C11 C14 121.67(19) . . ?
C11 C14 C15 112.06(17) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O4 C13 C12 123.6(2) . . ?
O4 C13 C8 115.9(2) . . ?
C12 C13 C8 120.5(2) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C20 C15 C16 117.87(19) . . ?
C20 C15 C14 121.71(19) . . ?
C16 C15 C14 120.37(19) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O5 C17 C16 123.5(2) . . ?
O5 C17 C18 116.07(19) . . ?
C16 C17 C18 120.44(19) . . ?
C24 C23 C22 121.33(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C22 C27 117.89(19) . . ?
C23 C22 C21 120.57(19) . . ?
C27 C22 C21 121.5(2) . . ?
C22 C21 C18 111.97(17) . . ?
C22 C21 H21A 109.2 . . ?
C18 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C18 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O6 C20 C19 123.6(2) . . ?
O6 C20 C15 115.8(2) . . ?
C19 C20 C15 120.5(2) . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C17 C18 C19 118.38(19) . . ?
C17 C18 C21 121.0(2) . . ?
C19 C18 C21 120.6(2) . . ?
C26 C27 O8 123.8(2) . . ?
C26 C27 C22 120.7(2) . . ?
O8 C27 C22 115.5(2) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C25 C24 117.96(19) . . ?
C26 C25 C28 120.86(19) . . ?
C24 C25 C28 121.12(19) . . ?
O7 C24 C23 123.46(19) . . ?
O7 C24 C25 115.95(18) . . ?
C23 C24 C25 120.58(19) . . ?
C25 C28 C29 111.83(16) . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 118.4(2) . . ?
C34 C29 C28 121.63(19) . . ?
C30 C29 C28 120.0(2) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O9 C31 C30 123.8(2) . . ?
O9 C31 C32 116.0(2) . . ?
C30 C31 C32 120.2(2) . . ?
C1 C35 C32 111.37(17) . . ?
C1 C35 H35A 109.4 . . ?
C32 C35 H35A 109.4 . . ?
C1 C35 H35B 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O10 C34 C33 123.2(2) . . ?
O10 C34 C29 116.58(19) . . ?
C33 C34 C29 120.17(19) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 C35 120.4(2) . . ?
C31 C32 C35 121.09(19) . . ?
C45 C46 C47 115.5(3) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C45 C44 116.5(3) . . ?
C46 C45 H45A 108.2 . . ?
C44 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C45 C44 C43 113.6(3) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C42 C43 C44 115.4(3) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C42 C41 114.0(3) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C40 C41 C42 112.8(3) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C40 C39 114.6(2) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
O2 C39 C40 107.0(2) . . ?
O2 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O2 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C37 C38 H38 180.0 . . ?
C38 C37 C36 178.8(4) . . ?
O1 C36 C37 107.3(2) . . ?
O1 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C47 C48 Br1 116.2(2) . . ?
C47 C48 H48A 108.2 . . ?
Br1 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
Br1 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C48 C47 C46 114.6(3) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C63 N3 C65 O13 -15(3) . . . . ?
C64 N3 C65 O13 151.6(19) . . . . ?
C58 N1 C59 O11 178.7(6) . . . . ?
C57 N1 C59 O11 0.8(9) . . . . ?
N2B C61A N2A C61B -54(6) . . . . ?
C60B C61A N2A C61B 140(6) . . . . ?
C62B C61A N2A C61B -33(6) . . . . ?
N2B C61A N2A C60B 166(9) . . . . ?
C62B C61A N2A C60B -174.0(17) . . . . ?
N2B C61A N2A C60A -22(7) . . . . ?
C60B C61A N2A C60A 172(2) . . . . ?
C62B C61A N2A C60A -2.0(16) . . . . ?
N2B C61A N2A C62A 162(10) . . . . ?
C60B C61A N2A C62A -3.7(19) . . . . ?
C62B C61A N2A C62A -178(2) . . . . ?
N2B C61A N2A C62B -20(9) . . . . ?
C60B C61A N2A C62B 174.0(17) . . . . ?
N2B C60A N2A C61B -174(8) . . . . ?
C62B C60A N2A C61B 168.9(17) . . . . ?
C61B C60A N2A C60B -138(8) . . . . ?
N2B C60A N2A C60B 48(6) . . . . ?
C62B C60A N2A C60B 31(8) . . . . ?
C61B C60A N2A C61A -167(2) . . . . ?
N2B C60A N2A C61A 19(6) . . . . ?
C62B C60A N2A C61A 1.7(13) . . . . ?
C61B C60A N2A C62A 8.8(18) . . . . ?
N2B C60A N2A C62A -165(9) . . . . ?
C62B C60A N2A C62A 178(2) . . . . ?
C61B C60A N2A C62B -168.9(17) . . . . ?
N2B C60A N2A C62B 17(7) . . . . ?
O12A C62A N2A C61B -179.6(14) . . . . ?
C60B C62A N2A C61B -165.4(17) . . . . ?
N2B C62A N2A C61B 118(18) . . . . ?
O12A C62A N2A C60B -14.2(16) . . . . ?
C61B C62A N2A C60B 165.4(17) . . . . ?
N2B C62A N2A C60B -76(18) . . . . ?
O12A C62A N2A C61A -11(3) . . . . ?
C61B C62A N2A C61A 168(2) . . . . ?
C60B C62A N2A C61A 3.1(16) . . . . ?
N2B C62A N2A C61A -73(17) . . . . ?
O12A C62A N2A C60A 173.4(15) . . . . ?
C61B C62A N2A C60A -7.1(15) . . . . ?
C60B C62A N2A C60A -172(2) . . . . ?
N2B C62A N2A C60A 111(19) . . . . ?
N2A C62A O12A C60B 11.7(13) . . . . ?
C61B C62A O12A C60B 11(4) . . . . ?
N2B C62A O12A C60B 14.7(14) . . . . ?
N2B C61A C60B N2A -4(2) . . . . ?
C62B C61A C60B N2A 9(3) . . . . ?
N2A C61A C60B N2B 4(2) . . . . ?
C62B C61A C60B N2B 13(2) . . . . ?
N2B C61A C60B O12A 54(6) . . . . ?
N2A C61A C60B O12A 57(5) . . . . ?
C62B C61A C60B O12A 67(7) . . . . ?
N2B C61A C60B C62A 0(2) . . . . ?
N2A C61A C60B C62A 3.3(17) . . . . ?
C62B C61A C60B C62A 13(4) . . . . ?
C61B N2A C60B C61A -162(3) . . . . ?
C60A N2A C60B C61A -34(8) . . . . ?
C62A N2A C60B C61A 176.9(16) . . . . ?
C62B N2A C60B C61A -4.8(13) . . . . ?
C61B N2A C60B N2B -173(10) . . . . ?
C61A N2A C60B N2B -12(8) . . . . ?
C60A N2A C60B N2B -45(5) . . . . ?
C62A N2A C60B N2B 165(8) . . . . ?
C62B N2A C60B N2B -16(7) . . . . ?
C61B N2A C60B O12A 32(3) . . . . ?
C61A N2A C60B O12A -166.6(17) . . . . ?
C60A N2A C60B O12A 160(8) . . . . ?
C62A N2A C60B O12A 10.3(12) . . . . ?
C62B N2A C60B O12A -171.4(12) . . . . ?
C61B N2A C60B C62A 22(2) . . . . ?
C61A N2A C60B C62A -176.9(16) . . . . ?
C60A N2A C60B C62A 149(9) . . . . ?
C62B N2A C60B C62A 178.3(17) . . . . ?
C62A O12A C60B C61A -66(6) . . . . ?
C62A O12A C60B N2A -12.3(14) . . . . ?
C62A O12A C60B N2B -19.5(18) . . . . ?
O12A C62A C60B C61A 162(2) . . . . ?
N2A C62A C60B C61A -3.6(19) . . . . ?
C61B C62A C60B C61A -14(2) . . . . ?
N2B C62A C60B C61A 0.4(18) . . . . ?
O12A C62A C60B N2A 165.9(16) . . . . ?
C61B C62A C60B N2A -10.7(13) . . . . ?
N2B C62A C60B N2A 4(2) . . . . ?
O12A C62A C60B N2B 161.9(18) . . . . ?
N2A C62A C60B N2B -4(2) . . . . ?
C61B C62A C60B N2B -14.7(17) . . . . ?
N2A C62A C60B O12A -165.9(16) . . . . ?
C61B C62A C60B O12A -176.7(13) . . . . ?
N2B C62A C60B O12A -161.9(18) . . . . ?
N2B C60A C61B N2A 2(2) . . . . ?
C62B C60A C61B N2A -12.6(19) . . . . ?
N2A C60A C61B N2B -2(2) . . . . ?
C62B C60A C61B N2B -14(2) . . . . ?
N2B C60A C61B C62A -9(2) . . . . ?
N2A C60A C61B C62A -11(2) . . . . ?
C62B C60A C61B C62A -23(3) . . . . ?
C60B N2A C61B C60A 166(3) . . . . ?
C61A N2A C61B C60A 39(6) . . . . ?
C62A N2A C61B C60A -171.9(17) . . . . ?
C62B N2A C61B C60A 11.0(16) . . . . ?
C60B N2A C61B N2B 173(11) . . . . ?
C61A N2A C61B N2B 45(5) . . . . ?
C60A N2A C61B N2B 6(8) . . . . ?
C62A N2A C61B N2B -166(9) . . . . ?
C62B N2A C61B N2B 17(8) . . . . ?
C60B N2A C61B C62A -22(2) . . . . ?
C61A N2A C61B C62A -150(6) . . . . ?
C60A N2A C61B C62A 171.9(17) . . . . ?
C62B N2A C61B C62A -177.1(19) . . . . ?
O12A C62A C61B C60A 13(6) . . . . ?
N2A C62A C61B C60A 12(2) . . . . ?
C60B C62A C61B C60A 23(3) . . . . ?
N2B C62A C61B C60A 8(2) . . . . ?
O12A C62A C61B N2A 1(4) . . . . ?
C60B C62A C61B N2A 11.1(13) . . . . ?
N2B C62A C61B N2A -4(2) . . . . ?
O12A C62A C61B N2B 5(5) . . . . ?
N2A C62A C61B N2B 4(2) . . . . ?
C60B C62A C61B N2B 14.7(17) . . . . ?
N2B C61A C62B O12B -109.4(17) . . . . ?
C60B C61A C62B O12B -123(3) . . . . ?
N2A C61A C62B O12B -115(2) . . . . ?
C60B C61A C62B N2B -13(3) . . . . ?
N2A C61A C62B N2B -6(2) . . . . ?
N2B C61A C62B C60A 6.9(17) . . . . ?
C60B C61A C62B C60A -7(3) . . . . ?
N2A C61A C62B C60A 1.4(11) . . . . ?
N2B C61A C62B N2A 6(2) . . . . ?
C60B C61A C62B N2A -8(2) . . . . ?
C61B C60A C62B O12B 123(2) . . . . ?
N2B C60A C62B O12B 106.2(18) . . . . ?
N2A C60A C62B O12B 112(2) . . . . ?
C61B C60A C62B C61A 10(2) . . . . ?
N2B C60A C62B C61A -7.2(18) . . . . ?
N2A C60A C62B C61A -1.5(12) . . . . ?
C61B C60A C62B N2B 17(2) . . . . ?
N2A C60A C62B N2B 6(2) . . . . ?
C61B C60A C62B N2A 11.1(17) . . . . ?
N2B C60A C62B N2A -6(2) . . . . ?
C61B N2A C62B O12B -102(3) . . . . ?
C60B N2A C62B O12B 94(2) . . . . ?
C61A N2A C62B O12B 89(2) . . . . ?
C60A N2A C62B O12B -93(2) . . . . ?
C61B N2A C62B C61A 169(2) . . . . ?
C60B N2A C62B C61A 5.0(14) . . . . ?
C60A N2A C62B C61A 178.0(16) . . . . ?
C61B N2A C62B N2B -103(11) . . . . ?
C60B N2A C62B N2B 93(11) . . . . ?
C61A N2A C62B N2B 88(11) . . . . ?
C60A N2A C62B N2B -94(11) . . . . ?
C61B N2A C62B C60A -9.2(14) . . . . ?
C60B N2A C62B C60A -173.0(19) . . . . ?
C61A N2A C62B C60A -178.0(16) . . . . ?
C60B C61A N2B C60A 155(4) . . . . ?
N2A C61A N2B C60A 142(12) . . . . ?
C62B C61A N2B C60A -16(4) . . . . ?
C60B C61A N2B C61B 49(6) . . . . ?
N2A C61A N2B C61B 36(4) . . . . ?
C62B C61A N2B C61B -122(7) . . . . ?
N2A C61A N2B C60B -13(8) . . . . ?
C62B C61A N2B C60B -170.9(18) . . . . ?
C60B C61A N2B C62B 170.9(18) . . . . ?
N2A C61A N2B C62B 158(9) . . . . ?
C60B C61A N2B C62A 0.4(17) . . . . ?
N2A C61A N2B C62A -12(7) . . . . ?
C62B C61A N2B C62A -171(2) . . . . ?
C61B C60A N2B C61A -151(4) . . . . ?
N2A C60A N2B C61A -146(11) . . . . ?
C62B C60A N2B C61A 14(3) . . . . ?
N2A C60A N2B C61B 5(7) . . . . ?
C62B C60A N2B C61B 165(2) . . . . ?
C61B C60A N2B C60B -27(6) . . . . ?
N2A C60A N2B C60B -22(3) . . . . ?
C62B C60A N2B C60B 138(7) . . . . ?
C61B C60A N2B C62B -165(2) . . . . ?
N2A C60A N2B C62B -160(9) . . . . ?
C61B C60A N2B C62A 5.2(14) . . . . ?
N2A C60A N2B C62A 10(6) . . . . ?
C62B C60A N2B C62A 171(2) . . . . ?
C60A C61B N2B C61A 128(7) . . . . ?
N2A C61B N2B C61A -45(5) . . . . ?
C62A C61B N2B C61A -58(6) . . . . ?
N2A C61B N2B C60A -173(9) . . . . ?
C62A C61B N2B C60A 173.8(17) . . . . ?
C60A C61B N2B C60B 169(3) . . . . ?
N2A C61B N2B C60B -5(7) . . . . ?
C62A C61B N2B C60B -18(2) . . . . ?
C60A C61B N2B C62B 18(2) . . . . ?
N2A C61B N2B C62B -155(11) . . . . ?
C62A C61B N2B C62B -168(3) . . . . ?
C60A C61B N2B C62A -173.8(17) . . . . ?
N2A C61B N2B C62A 13(9) . . . . ?
N2A C60B N2B C61A 167(9) . . . . ?
O12A C60B N2B C61A -166.0(19) . . . . ?
C62A C60B N2B C61A 179.6(18) . . . . ?
C61A C60B N2B C60A -142(7) . . . . ?
N2A C60B N2B C60A 25(3) . . . . ?
O12A C60B N2B C60A 52(7) . . . . ?
C62A C60B N2B C60A 38(6) . . . . ?
C61A C60B N2B C61B -163(3) . . . . ?
N2A C60B N2B C61B 4(6) . . . . ?
O12A C60B N2B C61B 31(3) . . . . ?
C62A C60B N2B C61B 17(2) . . . . ?
C61A C60B N2B C62B -9.3(17) . . . . ?
N2A C60B N2B C62B 157(10) . . . . ?
O12A C60B N2B C62B -175.3(16) . . . . ?
C62A C60B N2B C62B 170(2) . . . . ?
C61A C60B N2B C62A -179.6(18) . . . . ?
N2A C60B N2B C62A -13(8) . . . . ?
O12A C60B N2B C62A 14.4(13) . . . . ?
O12B C62B N2B C61A 93(2) . . . . ?
C60A C62B N2B C61A -170(2) . . . . ?
N2A C62B N2B C61A -88(11) . . . . ?
O12B C62B N2B C60A -97(2) . . . . ?
C61A C62B N2B C60A 170(2) . . . . ?
N2A C62B N2B C60A 82(11) . . . . ?
O12B C62B N2B C61B -110(3) . . . . ?
C61A C62B N2B C61B 157(3) . . . . ?
C60A C62B N2B C61B -13.3(17) . . . . ?
N2A C62B N2B C61B 69(11) . . . . ?
O12B C62B N2B C60B 101(3) . . . . ?
C61A C62B N2B C60B 8.4(16) . . . . ?
C60A C62B N2B C60B -162(3) . . . . ?
N2A C62B N2B C60B -80(11) . . . . ?
O12A C62A N2B C61A -18(3) . . . . ?
N2A C62A N2B C61A 101(19) . . . . ?
C61B C62A N2B C61A 160(3) . . . . ?
C60B C62A N2B C61A -0.4(16) . . . . ?
O12A C62A N2B C60A 176.9(16) . . . . ?
N2A C62A N2B C60A -64(17) . . . . ?
C61B C62A N2B C60A -4.7(13) . . . . ?
C60B C62A N2B C60A -165(3) . . . . ?
O12A C62A N2B C61B -178.4(15) . . . . ?
N2A C62A N2B C61B -59(17) . . . . ?
C60B C62A N2B C61B -160(2) . . . . ?
O12A C62A N2B C60B -18.1(17) . . . . ?
N2A C62A N2B C60B 101(19) . . . . ?
C61B C62A N2B C60B 160(2) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C35 C1 C2 C3 -176.97(19) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 O1 -179.8(2) . . . . ?
C36 O1 C3 C2 -7.8(3) . . . . ?
C36 O1 C3 C4 173.2(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
O1 C3 C4 C5 179.13(19) . . . . ?
C2 C3 C4 C7 178.1(2) . . . . ?
O1 C3 C4 C7 -2.9(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C4 C5 C6 -177.5(2) . . . . ?
C39 O2 C6 C5 15.7(3) . . . . ?
C39 O2 C6 C1 -165.9(2) . . . . ?
C4 C5 C6 O2 177.9(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C2 C1 C6 O2 -178.80(19) . . . . ?
C35 C1 C6 O2 -0.9(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C35 C1 C6 C5 177.5(2) . . . . ?
C3 C4 C7 C8 -90.4(3) . . . . ?
C5 C4 C7 C8 87.5(2) . . . . ?
C4 C7 C8 C9 86.6(2) . . . . ?
C4 C7 C8 C13 -91.5(2) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -177.93(19) . . . . ?
C49 O3 C10 C9 -10.1(3) . . . . ?
C49 O3 C10 C11 169.8(2) . . . . ?
C8 C9 C10 O3 -179.88(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
O3 C10 C11 C12 179.35(19) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
O3 C10 C11 C14 -3.7(3) . . . . ?
C9 C10 C11 C14 176.21(19) . . . . ?
C12 C11 C14 C15 88.7(2) . . . . ?
C10 C11 C14 C15 -88.1(2) . . . . ?
C50 O4 C13 C12 -9.2(4) . . . . ?
C50 O4 C13 C8 170.5(3) . . . . ?
C9 C8 C13 O4 -179.9(2) . . . . ?
C7 C8 C13 O4 -1.7(3) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C7 C8 C13 C12 178.0(2) . . . . ?
O4 C13 C12 C11 179.3(2) . . . . ?
C8 C13 C12 C11 -0.3(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C14 C11 C12 C13 -176.2(2) . . . . ?
C11 C14 C15 C20 -86.0(2) . . . . ?
C11 C14 C15 C16 91.2(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C14 C15 C16 C17 -176.86(19) . . . . ?
C51 O5 C17 C16 -2.7(3) . . . . ?
C51 O5 C17 C18 176.8(2) . . . . ?
C15 C16 C17 O5 178.52(19) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C24 C23 C22 C27 0.4(3) . . . . ?
C24 C23 C22 C21 -178.02(19) . . . . ?
C23 C22 C21 C18 86.6(2) . . . . ?
C27 C22 C21 C18 -91.7(2) . . . . ?
C52 O6 C20 C19 2.6(4) . . . . ?
C52 O6 C20 C15 -177.2(3) . . . . ?
C16 C15 C20 O6 -179.5(2) . . . . ?
C14 C15 C20 O6 -2.1(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C14 C15 C20 C19 178.0(2) . . . . ?
O6 C20 C19 C18 178.7(2) . . . . ?
C15 C20 C19 C18 -1.4(3) . . . . ?
O5 C17 C18 C19 -179.30(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
O5 C17 C18 C21 -0.2(3) . . . . ?
C16 C17 C18 C21 179.29(19) . . . . ?
C20 C19 C18 C17 1.0(3) . . . . ?
C20 C19 C18 C21 -178.1(2) . . . . ?
C22 C21 C18 C17 -89.8(2) . . . . ?
C22 C21 C18 C19 89.2(2) . . . . ?
C54 O8 C27 C26 5.3(4) . . . . ?
C54 O8 C27 C22 -174.7(3) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C21 C22 C27 C26 178.19(19) . . . . ?
C23 C22 C27 O8 179.77(19) . . . . ?
C21 C22 C27 O8 -1.8(3) . . . . ?
O8 C27 C26 C25 179.7(2) . . . . ?
C22 C27 C26 C25 -0.4(3) . . . . ?
C27 C26 C25 C24 0.7(3) . . . . ?
C27 C26 C25 C28 -176.46(19) . . . . ?
C53 O7 C24 C23 -8.4(3) . . . . ?
C53 O7 C24 C25 172.2(2) . . . . ?
C22 C23 C24 O7 -179.40(19) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C26 C25 C24 O7 178.88(18) . . . . ?
C28 C25 C24 O7 -3.9(3) . . . . ?
C26 C25 C24 C23 -0.5(3) . . . . ?
C28 C25 C24 C23 176.65(19) . . . . ?
C26 C25 C28 C29 89.0(2) . . . . ?
C24 C25 C28 C29 -88.1(2) . . . . ?
C25 C28 C29 C34 -93.6(2) . . . . ?
C25 C28 C29 C30 84.7(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C30 C31 -177.99(18) . . . . ?
C55 O9 C31 C30 -5.7(4) . . . . ?
C55 O9 C31 C32 175.8(2) . . . . ?
C29 C30 C31 O9 -178.88(19) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C2 C1 C35 C32 91.0(2) . . . . ?
C6 C1 C35 C32 -86.9(2) . . . . ?
C56 O10 C34 C33 16.6(3) . . . . ?
C56 O10 C34 C29 -164.2(2) . . . . ?
C30 C29 C34 O10 -178.99(18) . . . . ?
C28 C29 C34 O10 -0.6(3) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C28 C29 C34 C33 178.60(18) . . . . ?
O10 C34 C33 C32 178.32(19) . . . . ?
C29 C34 C33 C32 -0.8(3) . . . . ?
C34 C33 C32 C31 0.8(3) . . . . ?
C34 C33 C32 C35 -178.12(19) . . . . ?
O9 C31 C32 C33 178.39(18) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
O9 C31 C32 C35 -2.7(3) . . . . ?
C30 C31 C32 C35 178.76(19) . . . . ?
C1 C35 C32 C33 94.4(2) . . . . ?
C1 C35 C32 C31 -84.5(3) . . . . ?
C47 C46 C45 C44 -177.9(3) . . . . ?
C46 C45 C44 C43 176.6(3) . . . . ?
C45 C44 C43 C42 174.0(3) . . . . ?
C44 C43 C42 C41 179.1(3) . . . . ?
C43 C42 C41 C40 174.0(3) . . . . ?
C42 C41 C40 C39 177.0(3) . . . . ?
C6 O2 C39 C40 177.1(2) . . . . ?
C41 C40 C39 O2 179.5(2) . . . . ?
C3 O1 C36 C37 -177.3(2) . . . . ?
Br1 C48 C47 C46 178.2(3) . . . . ?
C45 C46 C47 C48 179.1(3) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Pillar_ADN2
_database_code_depnum_ccdc_archive 'CCDC 2355743'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H154 Br2 N5 O20'
_chemical_formula_weight         2230.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.665(2)
_cell_length_b                   16.584(2)
_cell_length_c                   38.621(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.573(6)
_cell_angle_gamma                90
_cell_volume                     12591(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      64.89

_exptl_crystal_description       Platlet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             4724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            64117
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11138
_reflns_number_gt                8125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1459P)²+6.5385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11138
_refine_ls_number_parameters     731
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3467
_refine_ls_wR_factor_gt          0.3233
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_restrained_S_all      1.604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.22995(5) -0.04335(6) 0.29782(2) 0.1237(4) Uani 1 1 d . . . . .
O1 O 0.86579(17) 0.3044(3) 0.64330(10) 0.0868(11) Uani 1 1 d . . . . .
N1 N 0.7803(10) 0.5685(9) 0.7010(4) 0.244(6) Uani 1 1 d . U . . .
N2 N 0.5518(7) 0.4040(8) 0.5392(4) 0.188(4) Uani 1 1 d . U . . .
C2 C 0.7515(2) 0.2520(3) 0.65081(12) 0.0592(11) Uani 1 1 d . . . . .
H2 H 0.758553 0.251137 0.675242 0.071 Uiso 1 1 calc R U . . .
O3 O 0.88767(19) 0.6012(2) 0.60085(10) 0.0814(10) Uani 1 1 d . . . . .
C3 C 0.8032(2) 0.2773(3) 0.63053(12) 0.0610(11) Uani 1 1 d . . . . .
O4 O 0.77195(18) 0.3679(2) 0.51587(9) 0.0749(9) Uani 1 1 d . . . . .
C4 C 0.7954(2) 0.2795(2) 0.59467(12) 0.0558(10) Uani 1 1 d . . . . .
O5 O 0.68610(19) 0.7695(2) 0.64658(9) 0.0790(10) Uani 1 1 d . . . . .
C1 C 0.6895(2) 0.2277(2) 0.63693(11) 0.0547(10) Uani 1 1 d . . . . .
O2 O 0.61811(15) 0.2034(2) 0.58833(8) 0.0647(8) Uani 1 1 d . . . . .
C5 C 0.7328(2) 0.2538(3) 0.58053(12) 0.0559(10) Uani 1 1 d . . . . .
H5 H 0.725976 0.253887 0.556085 0.067 Uiso 1 1 calc R U . . .
O6 O 0.6755(2) 0.6483(3) 0.51370(9) 0.0844(11) Uani 1 1 d . . . . .
C6 C 0.6809(2) 0.2283(2) 0.60102(11) 0.0538(10) Uani 1 1 d . . . . .
O7 O 0.55302(19) 0.5817(2) 0.72054(8) 0.0713(9) Uani 1 1 d . . . . .
C7 C 0.8499(2) 0.3123(3) 0.57164(13) 0.0620(11) Uani 1 1 d . . . . .
H7A H 0.848678 0.282516 0.549411 0.074 Uiso 1 1 calc R U . . .
H7B H 0.895099 0.303393 0.582927 0.074 Uiso 1 1 calc R U . . .
O8 O 0.4635(2) 0.6467(2) 0.58702(9) 0.0781(10) Uani 1 1 d . . . . .
C8 C 0.8404(2) 0.4018(3) 0.56452(11) 0.0551(10) Uani 1 1 d . . . . .
O9 O 0.6575(2) 0.3025(2) 0.71622(9) 0.0858(11) Uani 1 1 d . . . . .
C9 C 0.8703(2) 0.4595(3) 0.58584(12) 0.0582(10) Uani 1 1 d . . . . .
H9 H 0.898942 0.442822 0.604702 0.070 Uiso 1 1 calc R U . . .
O10 O 0.42787(15) 0.3721(2) 0.63661(9) 0.0672(8) Uani 1 1 d . . . . .
C10 C 0.8592(2) 0.5416(3) 0.58027(12) 0.0586(11) Uani 1 1 d . . . . .
C11 C 0.8181(2) 0.5682(3) 0.55259(11) 0.0560(10) Uani 1 1 d . . . . .
C12 C 0.7887(2) 0.5092(3) 0.53139(11) 0.0583(10) Uani 1 1 d . . . . .
H12 H 0.760287 0.525561 0.512385 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7992(2) 0.4284(3) 0.53679(11) 0.0570(10) Uani 1 1 d . . . . .
C14 C 0.8043(2) 0.6559(3) 0.54624(13) 0.0656(12) Uani 1 1 d . . . . .
H14A H 0.799957 0.665445 0.520968 0.079 Uiso 1 1 calc R U . . .
H14B H 0.843527 0.687838 0.555219 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7399(2) 0.6853(3) 0.56334(11) 0.0566(10) Uani 1 1 d . . . . .
C16 C 0.7430(2) 0.7154(3) 0.59678(12) 0.0608(11) Uani 1 1 d . . . . .
H16 H 0.785985 0.719926 0.608473 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6852(2) 0.7391(3) 0.61357(11) 0.0587(10) Uani 1 1 d . . . . .
C18 C 0.6213(2) 0.7323(2) 0.59716(11) 0.0535(10) Uani 1 1 d . . . . .
C19 C 0.6180(2) 0.7036(3) 0.56393(12) 0.0579(10) Uani 1 1 d . . . . .
H19 H 0.574979 0.699916 0.552189 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6762(2) 0.6795(3) 0.54693(11) 0.0595(10) Uani 1 1 d . . . . .
C21 C 0.5575(2) 0.7542(3) 0.61593(12) 0.0615(11) Uani 1 1 d . . . . .
H21A H 0.522530 0.773525 0.598946 0.074 Uiso 1 1 calc R U . . .
H21B H 0.567654 0.798748 0.632355 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5295(2) 0.6826(2) 0.63568(11) 0.0526(9) Uani 1 1 d . . . . .
C23 C 0.5528(2) 0.6676(3) 0.66957(11) 0.0557(10) Uani 1 1 d . . . . .
H23 H 0.584770 0.703182 0.680350 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5297(2) 0.6013(2) 0.68754(10) 0.0518(9) Uani 1 1 d . . . . .
C25 C 0.4815(2) 0.5497(2) 0.67298(10) 0.0495(9) Uani 1 1 d . . . . .
C26 C 0.4582(2) 0.5656(3) 0.63952(11) 0.0543(10) Uani 1 1 d . . . . .
H26 H 0.424819 0.531366 0.629078 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4827(2) 0.6303(3) 0.62094(11) 0.0548(10) Uani 1 1 d . . . . .
C28 C 0.4569(2) 0.4757(2) 0.69216(11) 0.0526(9) Uani 1 1 d . . . . .
H28A H 0.459028 0.486237 0.717399 0.063 Uiso 1 1 calc R U . . .
H28B H 0.408922 0.464704 0.685330 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4996(2) 0.4027(2) 0.68433(10) 0.0473(9) Uani 1 1 d . . . . .
C30 C 0.5571(2) 0.3846(3) 0.70466(10) 0.0543(10) Uani 1 1 d . . . . .
H30 H 0.567410 0.417138 0.724373 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5996(2) 0.3216(3) 0.69725(11) 0.0581(10) Uani 1 1 d . . . . .
C32 C 0.5855(2) 0.2716(2) 0.66885(10) 0.0508(9) Uani 1 1 d . . . . .
C33 C 0.5279(2) 0.2891(2) 0.64851(10) 0.0499(9) Uani 1 1 d . . . . .
H33 H 0.517164 0.256249 0.628968 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4861(2) 0.3531(2) 0.65607(10) 0.0499(9) Uani 1 1 d . . . . .
C35 C 0.6317(2) 0.2025(3) 0.66014(12) 0.0594(10) Uani 1 1 d . . . . .
H35A H 0.604586 0.159824 0.648351 0.071 Uiso 1 1 calc R U . . .
H35B H 0.651239 0.179536 0.681873 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8854(3) 0.2837(5) 0.67750(18) 0.1051(19) Uani 1 1 d . U . . .
H36A H 0.870172 0.227524 0.681143 0.126 Uiso 0.518(10) 1 calc R U P A 1
H36B H 0.935791 0.282648 0.678422 0.126 Uiso 0.518(10) 1 calc R U P A 1
H36C H 0.902479 0.227608 0.679057 0.126 Uiso 0.482(10) 1 calc R U P A 2
H36D H 0.847654 0.290864 0.693639 0.126 Uiso 0.482(10) 1 calc R U P A 2
C37A C 0.8663(6) 0.3255(10) 0.7047(4) 0.103(3) Uani 0.518(10) 1 d . U P A 1
C38A C 0.8553(9) 0.3677(12) 0.7279(5) 0.139(6) Uani 0.518(10) 1 d . U P A 1
H38A H 0.846341 0.402270 0.746825 0.166 Uiso 0.518(10) 1 calc R U P A 1
C37B C 0.9448(6) 0.3477(10) 0.6846(4) 0.098(3) Uani 0.482(10) 1 d . U P A 2
C38B C 0.9895(8) 0.3902(11) 0.6908(4) 0.113(5) Uani 0.482(10) 1 d . U P A 2
H38B H 1.026587 0.425407 0.695959 0.136 Uiso 0.482(10) 1 calc R U P A 2
C39 C 0.6102(2) 0.1945(3) 0.55194(12) 0.0615(11) Uani 1 1 d . . . . .
H39A H 0.644015 0.155608 0.543401 0.074 Uiso 1 1 calc R U . . .
H39B H 0.617595 0.247001 0.540412 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5395(2) 0.1647(3) 0.54374(12) 0.0623(11) Uani 1 1 d . . . . .
H40A H 0.506287 0.206833 0.549949 0.075 Uiso 1 1 calc R U . . .
H40B H 0.530429 0.116396 0.557965 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5295(2) 0.1436(3) 0.50584(12) 0.0624(11) Uani 1 1 d . . . . .
H41A H 0.538395 0.192158 0.491783 0.075 Uiso 1 1 calc R U . . .
H41B H 0.563367 0.102151 0.499710 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4598(2) 0.1126(3) 0.49651(11) 0.0598(10) Uani 1 1 d . . . . .
H42A H 0.426143 0.155304 0.501286 0.072 Uiso 1 1 calc R U . . .
H42B H 0.449741 0.066088 0.511626 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4507(2) 0.0864(3) 0.45892(11) 0.0593(10) Uani 1 1 d . . . . .
H43A H 0.465098 0.131230 0.443847 0.071 Uiso 1 1 calc R U . . .
H43B H 0.481298 0.040183 0.454781 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3799(3) 0.0628(3) 0.44858(12) 0.0652(12) Uani 1 1 d . . . . .
H44A H 0.349114 0.108590 0.453001 0.078 Uiso 1 1 calc R U . . .
H44B H 0.365753 0.017152 0.463261 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3719(3) 0.0382(3) 0.41060(13) 0.0728(14) Uani 1 1 d . . . . .
H45A H 0.389411 0.082506 0.396145 0.087 Uiso 1 1 calc R U . . .
H45B H 0.400854 -0.009656 0.406703 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3014(3) 0.0190(4) 0.39843(15) 0.0842(16) Uani 1 1 d . . . . .
H46A H 0.271036 0.064832 0.403646 0.101 Uiso 1 1 calc R U . . .
H46B H 0.284852 -0.028988 0.410883 0.101 Uiso 1 1 calc R U . . .
C47 C 0.2990(3) 0.0024(4) 0.35879(16) 0.0844(16) Uani 1 1 d . . . . .
H47A H 0.311906 0.052009 0.346313 0.101 Uiso 1 1 calc R U . . .
H47B H 0.332412 -0.040089 0.353405 0.101 Uiso 1 1 calc R U . . .
C48 C 0.2317(3) -0.0230(5) 0.3468(2) 0.101(2) Uani 1 1 d . . . . .
H48A H 0.198226 0.019462 0.352082 0.121 Uiso 1 1 calc R U . . .
H48B H 0.218714 -0.072681 0.359222 0.121 Uiso 1 1 calc R U . . .
C49 C 0.9308(4) 0.5762(4) 0.62863(18) 0.107(2) Uani 1 1 d . . . . .
H49A H 0.947874 0.623578 0.641293 0.160 Uiso 1 1 calc R U . . .
H49B H 0.905324 0.541739 0.644298 0.160 Uiso 1 1 calc R U . . .
H49C H 0.969246 0.545830 0.619592 0.160 Uiso 1 1 calc R U . . .
C50 C 0.7192(3) 0.3910(4) 0.49198(16) 0.0910(18) Uani 1 1 d . . . . .
H50A H 0.703963 0.343749 0.478659 0.136 Uiso 1 1 calc R U . . .
H50B H 0.680966 0.413140 0.504646 0.136 Uiso 1 1 calc R U . . .
H50C H 0.736403 0.431988 0.476175 0.136 Uiso 1 1 calc R U . . .
C51 C 0.7502(4) 0.7758(5) 0.66455(18) 0.114(2) Uani 1 1 d . . . . .
H51A H 0.743518 0.798249 0.687680 0.171 Uiso 1 1 calc R U . . .
H51B H 0.770809 0.722151 0.666702 0.171 Uiso 1 1 calc R U . . .
H51C H 0.780233 0.811220 0.651631 0.171 Uiso 1 1 calc R U . . .
C52 C 0.6126(4) 0.6368(5) 0.49671(15) 0.102(2) Uani 1 1 d . . . . .
H52A H 0.619655 0.614545 0.473581 0.153 Uiso 1 1 calc R U . . .
H52B H 0.585117 0.599222 0.510040 0.153 Uiso 1 1 calc R U . . .
H52C H 0.588809 0.688597 0.494581 0.153 Uiso 1 1 calc R U . . .
C53 C 0.5938(4) 0.6386(4) 0.73852(15) 0.100(2) Uani 1 1 d . . . . .
H53A H 0.606731 0.617244 0.761424 0.150 Uiso 1 1 calc R U . . .
H53B H 0.634804 0.649366 0.725449 0.150 Uiso 1 1 calc R U . . .
H53C H 0.568107 0.688762 0.741202 0.150 Uiso 1 1 calc R U . . .
C54 C 0.4171(4) 0.5947(5) 0.57035(16) 0.103(2) Uani 1 1 d . . . . .
H54A H 0.408108 0.613488 0.546600 0.154 Uiso 1 1 calc R U . . .
H54B H 0.436165 0.540157 0.569829 0.154 Uiso 1 1 calc R U . . .
H54C H 0.374495 0.594096 0.582940 0.154 Uiso 1 1 calc R U . . .
C55 C 0.6753(4) 0.3540(6) 0.74534(19) 0.135(3) Uani 1 1 d . . . . .
H55A H 0.717279 0.334246 0.756692 0.203 Uiso 1 1 calc R U . . .
H55B H 0.682248 0.409211 0.737154 0.203 Uiso 1 1 calc R U . . .
H55C H 0.638443 0.353302 0.761909 0.203 Uiso 1 1 calc R U . . .
C56 C 0.4159(3) 0.3296(4) 0.60540(15) 0.0831(16) Uani 1 1 d . . . . .
H56A H 0.373524 0.348674 0.594268 0.125 Uiso 1 1 calc R U . . .
H56B H 0.453784 0.338817 0.589885 0.125 Uiso 1 1 calc R U . . .
H56C H 0.412215 0.271872 0.610351 0.125 Uiso 1 1 calc R U . . .
C57 C 0.7544(11) 0.5300(9) 0.6837(6) 0.213(4) Uani 1 1 d . U . . .
C58 C 0.7341(8) 0.4747(7) 0.6598(4) 0.206(4) Uani 1 1 d D U . . .
H58A H 0.714333 0.427511 0.671622 0.247 Uiso 1 1 calc R U . . .
H58B H 0.773810 0.456038 0.646841 0.247 Uiso 1 1 calc R U . . .
C59 C 0.6825(7) 0.5101(6) 0.6354(3) 0.188(4) Uani 1 1 d D U . . .
H59A H 0.704297 0.554077 0.622366 0.226 Uiso 1 1 calc R U . . .
H59B H 0.645888 0.534426 0.648996 0.226 Uiso 1 1 calc R U . . .
C60 C 0.6508(7) 0.4523(6) 0.6098(3) 0.190(4) Uani 1 1 d D U . . .
H60A H 0.688084 0.423468 0.598357 0.228 Uiso 1 1 calc R U . . .
H60B H 0.625311 0.411670 0.623026 0.228 Uiso 1 1 calc R U . . .
C61 C 0.6041(8) 0.4842(7) 0.5822(4) 0.196(4) Uani 1 1 d D U . . .
H61A H 0.567249 0.513567 0.593699 0.235 Uiso 1 1 calc R U . . .
H61B H 0.629861 0.524517 0.568915 0.235 Uiso 1 1 calc R U . . .
C62 C 0.5750(9) 0.4342(7) 0.5594(5) 0.177(4) Uani 1 1 d . U . . .
N3 N 0.9155(8) 0.4377(8) 0.7811(4) 0.122(4) Uani 0.5 1 d D U P . .
C63 C 0.9199(11) 0.5060(8) 0.7817(7) 0.169(5) Uani 0.5 1 d D U P . .
C64 C 0.9364(10) 0.5945(8) 0.7770(6) 0.169(5) Uani 0.5 1 d D U P . .
H64A H 0.966192 0.603349 0.797727 0.203 Uiso 0.5 1 calc R U P . .
H64B H 0.892394 0.618613 0.783244 0.203 Uiso 0.5 1 calc R U P . .
C65 C 0.9636(8) 0.6623(8) 0.7530(5) 0.160(6) Uani 0.5 1 d D U P . .
H65A H 0.939239 0.658185 0.730299 0.192 Uiso 0.5 1 calc R U P . .
H65B H 0.951456 0.715025 0.763195 0.192 Uiso 0.5 1 calc R U 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
Br1 C48 1.921(8) . ?
O1 C3 1.388(5) . ?
O1 C36 1.409(8) . ?
N1 C57 1.05(2) . ?
N2 C62 1.02(2) . ?
C2 C3 1.366(7) . ?
C2 C1 1.380(6) . ?
C2 H2 0.9500 . ?
O3 C10 1.378(5) . ?
O3 C49 1.412(8) . ?
C3 C4 1.390(7) . ?
O4 C13 1.386(5) . ?
O4 C50 1.421(6) . ?
C4 C5 1.399(6) . ?
C4 C7 1.513(7) . ?
O5 C17 1.371(5) . ?
O5 C51 1.426(7) . ?
C1 C6 1.393(6) . ?
C1 C35 1.524(7) . ?
O2 C6 1.379(5) . ?
O2 C39 1.417(5) . ?
C5 C6 1.375(6) . ?
C5 H5 0.9500 . ?
O6 C20 1.384(6) . ?
O6 C52 1.397(7) . ?
O7 C24 1.381(5) . ?
O7 C53 1.409(6) . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C27 1.381(5) . ?
O8 C54 1.399(7) . ?
C8 C9 1.383(6) . ?
C8 C13 1.397(6) . ?
O9 C31 1.375(5) . ?
O9 C55 1.447(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9500 . ?
O10 C34 1.389(5) . ?
O10 C56 1.411(6) . ?
C10 C11 1.394(7) . ?
C11 C12 1.391(6) . ?
C11 C14 1.499(7) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(6) . ?
C15 C20 1.391(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(6) . ?
C18 C19 1.369(6) . ?
C18 C21 1.512(6) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.376(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C25 C26 1.384(6) . ?
C25 C28 1.520(6) . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.386(6) . ?
C29 C30 1.391(6) . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C32 C33 1.391(6) . ?
C32 C35 1.506(6) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37A 1.322(16) . ?
C36 C37B 1.595(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37A C38A 1.16(2) . ?
C38A H38A 0.9500 . ?
C37B C38B 1.148(19) . ?
C38B H38B 0.9500 . ?
C39 C40 1.502(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.499(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.490(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.487(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.555(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.451(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.35(2) . ?
C58 C59 1.488(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.499(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.485(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.33(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N3 C63 1.135(9) . ?
C63 C64 1.516(10) . ?
C64 C65 1.560(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.46(3) 2_756 ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

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
C3 O1 C36 118.2(5) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 O3 C49 117.0(4) . . ?
C2 C3 O1 124.2(4) . . ?
C2 C3 C4 121.0(4) . . ?
O1 C3 C4 114.7(4) . . ?
C13 O4 C50 116.6(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 122.3(4) . . ?
C5 C4 C7 120.7(4) . . ?
C17 O5 C51 118.0(4) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C35 121.1(4) . . ?
C6 C1 C35 121.1(4) . . ?
C6 O2 C39 117.1(3) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C20 O6 C52 118.3(4) . . ?
C5 C6 O2 124.0(4) . . ?
C5 C6 C1 120.3(4) . . ?
O2 C6 C1 115.7(4) . . ?
C24 O7 C53 117.8(4) . . ?
C4 C7 C8 111.8(3) . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C27 O8 C54 118.3(4) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 121.3(4) . . ?
C13 C8 C7 120.9(4) . . ?
C31 O9 C55 117.2(4) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C34 O10 C56 117.7(4) . . ?
O3 C10 C11 115.6(4) . . ?
O3 C10 C9 123.5(4) . . ?
C11 C10 C9 120.8(4) . . ?
C12 C11 C10 116.8(4) . . ?
C12 C11 C14 121.1(4) . . ?
C10 C11 C14 122.1(4) . . ?
C13 C12 C11 122.7(4) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 O4 124.4(4) . . ?
C12 C13 C8 120.5(4) . . ?
O4 C13 C8 115.2(4) . . ?
C11 C14 C15 112.8(4) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 117.8(4) . . ?
C16 C15 C14 120.2(4) . . ?
C20 C15 C14 121.9(4) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O5 C17 C16 123.4(4) . . ?
O5 C17 C18 116.1(4) . . ?
C16 C17 C18 120.4(4) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C21 120.9(4) . . ?
C17 C18 C21 120.8(4) . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
O6 C20 C15 115.8(4) . . ?
O6 C20 C19 123.7(4) . . ?
C15 C20 C19 120.5(4) . . ?
C18 C21 C22 111.6(3) . . ?
C18 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C18 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.3(4) . . ?
C27 C22 C21 122.1(4) . . ?
C23 C22 C21 119.6(4) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O7 C24 C23 123.1(4) . . ?
O7 C24 C25 115.8(4) . . ?
C23 C24 C25 121.2(4) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C28 120.5(4) . . ?
C24 C25 C28 121.6(4) . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 O8 115.6(4) . . ?
C22 C27 C26 120.8(4) . . ?
O8 C27 C26 123.6(4) . . ?
C29 C28 C25 111.4(3) . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 116.9(4) . . ?
C34 C29 C28 122.6(4) . . ?
C30 C29 C28 120.5(4) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 O9 124.3(4) . . ?
C30 C31 C32 120.5(4) . . ?
O9 C31 C32 115.2(4) . . ?
C33 C32 C31 117.4(4) . . ?
C33 C32 C35 121.3(4) . . ?
C31 C32 C35 121.3(4) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 O10 123.2(4) . . ?
C29 C34 O10 115.4(4) . . ?
C32 C35 C1 112.8(3) . . ?
C32 C35 H35A 109.0 . . ?
C1 C35 H35A 109.0 . . ?
C32 C35 H35B 109.0 . . ?
C1 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37A C36 O1 122.8(9) . . ?
O1 C36 C37B 100.3(8) . . ?
C37A C36 H36A 106.6 . . ?
O1 C36 H36A 106.6 . . ?
C37A C36 H36B 106.6 . . ?
O1 C36 H36B 106.6 . . ?
H36A C36 H36B 106.6 . . ?
O1 C36 H36C 111.7 . . ?
C37B C36 H36C 111.7 . . ?
O1 C36 H36D 111.7 . . ?
C37B C36 H36D 111.7 . . ?
H36C C36 H36D 109.5 . . ?
C38A C37A C36 172.6(18) . . ?
C37A C38A H38A 180.0 . . ?
C38B C37B C36 175.9(18) . . ?
C37B C38B H38B 180.0 . . ?
O2 C39 C40 108.6(4) . . ?
O2 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O2 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 112.0(4) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 114.2(4) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 114.5(4) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 113.5(4) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 115.5(5) . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 110.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 111.6(6) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 Br1 110.9(5) . . ?
C47 C48 H48A 109.5 . . ?
Br1 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
Br1 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 C58 168(3) . . ?
C57 C58 C59 110.5(13) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 115.5(10) . . ?
C58 C59 H59A 108.4 . . ?
C60 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
C60 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 118.9(10) . . ?
C61 C60 H60A 107.6 . . ?
C59 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
C59 C60 H60B 107.6 . . ?
H60A C60 H60B 107.0 . . ?
C62 C61 C60 120.1(12) . . ?
C62 C61 H61A 107.3 . . ?
C60 C61 H61A 107.3 . . ?
C62 C61 H61B 107.3 . . ?
C60 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
N2 C62 C61 170(2) . . ?
N3 C63 C64 168(2) . . ?
C63 C64 C65 148.0(17) . . ?
C63 C64 H64A 99.8 . . ?
C65 C64 H64A 99.8 . . ?
C63 C64 H64B 99.8 . . ?
C65 C64 H64B 99.8 . . ?
H64A C64 H64B 104.1 . . ?
C65 C65 C64 116.6(16) 2_756 . ?
C65 C65 H65A 108.1 2_756 . ?
C64 C65 H65A 108.1 . . ?
C65 C65 H65B 108.1 2_756 . ?
C64 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 O1 178.2(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C36 O1 C3 C2 19.2(8) . . . . ?
C36 O1 C3 C4 -162.5(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
O1 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C7 176.0(4) . . . . ?
O1 C3 C4 C7 -2.5(6) . . . . ?
C3 C2 C1 C6 1.0(6) . . . . ?
C3 C2 C1 C35 -177.8(4) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C7 C4 C5 C6 -176.1(4) . . . . ?
C4 C5 C6 O2 179.1(4) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C39 O2 C6 C5 8.0(6) . . . . ?
C39 O2 C6 C1 -173.0(4) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C35 C1 C6 C5 177.8(4) . . . . ?
C2 C1 C6 O2 179.9(4) . . . . ?
C35 C1 C6 O2 -1.3(6) . . . . ?
C3 C4 C7 C8 -91.3(5) . . . . ?
C5 C4 C7 C8 85.4(5) . . . . ?
C4 C7 C8 C9 90.2(5) . . . . ?
C4 C7 C8 C13 -87.7(5) . . . . ?
C13 C8 C9 C10 0.8(7) . . . . ?
C7 C8 C9 C10 -177.1(4) . . . . ?
C49 O3 C10 C11 -178.6(5) . . . . ?
C49 O3 C10 C9 0.8(8) . . . . ?
C8 C9 C10 O3 179.8(4) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
O3 C10 C11 C12 179.9(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
O3 C10 C11 C14 -1.5(6) . . . . ?
C9 C10 C11 C14 179.0(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C14 C11 C12 C13 -178.8(4) . . . . ?
C11 C12 C13 O4 -178.7(4) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C50 O4 C13 C12 -13.6(7) . . . . ?
C50 O4 C13 C8 167.5(4) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
C7 C8 C13 C12 177.4(4) . . . . ?
C9 C8 C13 O4 178.5(4) . . . . ?
C7 C8 C13 O4 -3.6(6) . . . . ?
C12 C11 C14 C15 85.9(5) . . . . ?
C10 C11 C14 C15 -92.5(5) . . . . ?
C11 C14 C15 C16 90.0(5) . . . . ?
C11 C14 C15 C20 -87.0(5) . . . . ?
C20 C15 C16 C17 0.1(7) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
C51 O5 C17 C16 -0.9(8) . . . . ?
C51 O5 C17 C18 178.7(5) . . . . ?
C15 C16 C17 O5 -179.7(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
O5 C17 C18 C19 178.9(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
O5 C17 C18 C21 -2.6(6) . . . . ?
C16 C17 C18 C21 177.0(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C21 C18 C19 C20 -176.9(4) . . . . ?
C52 O6 C20 C15 176.4(5) . . . . ?
C52 O6 C20 C19 -2.9(8) . . . . ?
C16 C15 C20 O6 -179.3(4) . . . . ?
C14 C15 C20 O6 -2.3(6) . . . . ?
C16 C15 C20 C19 0.0(6) . . . . ?
C14 C15 C20 C19 177.1(4) . . . . ?
C18 C19 C20 O6 178.4(4) . . . . ?
C18 C19 C20 C15 -0.9(7) . . . . ?
C19 C18 C21 C22 90.0(5) . . . . ?
C17 C18 C21 C22 -88.5(5) . . . . ?
C18 C21 C22 C27 -90.7(5) . . . . ?
C18 C21 C22 C23 87.8(5) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?
C21 C22 C23 C24 -177.9(4) . . . . ?
C53 O7 C24 C23 10.3(7) . . . . ?
C53 O7 C24 C25 -170.2(5) . . . . ?
C22 C23 C24 O7 177.3(4) . . . . ?
C22 C23 C24 C25 -2.1(6) . . . . ?
O7 C24 C25 C26 -178.0(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
O7 C24 C25 C28 -0.9(6) . . . . ?
C23 C24 C25 C28 178.6(4) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C28 C25 C26 C27 -176.5(4) . . . . ?
C23 C22 C27 O8 -177.8(4) . . . . ?
C21 C22 C27 O8 0.7(6) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C21 C22 C27 C26 179.9(4) . . . . ?
C54 O8 C27 C22 178.7(5) . . . . ?
C54 O8 C27 C26 -0.5(7) . . . . ?
C25 C26 C27 C22 -2.1(6) . . . . ?
C25 C26 C27 O8 177.1(4) . . . . ?
C26 C25 C28 C29 86.5(5) . . . . ?
C24 C25 C28 C29 -90.5(5) . . . . ?
C25 C28 C29 C34 -86.7(5) . . . . ?
C25 C28 C29 C30 90.0(5) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C31 -176.1(4) . . . . ?
C29 C30 C31 O9 178.8(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C55 O9 C31 C30 -1.6(9) . . . . ?
C55 O9 C31 C32 178.3(6) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
O9 C31 C32 C33 -179.1(4) . . . . ?
C30 C31 C32 C35 179.5(4) . . . . ?
O9 C31 C32 C35 -0.4(6) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C35 C32 C33 C34 -178.9(4) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C32 C33 C34 O10 -179.4(4) . . . . ?
C30 C29 C34 C33 -0.1(6) . . . . ?
C28 C29 C34 C33 176.7(4) . . . . ?
C30 C29 C34 O10 179.2(4) . . . . ?
C28 C29 C34 O10 -4.0(6) . . . . ?
C56 O10 C34 C33 -7.8(6) . . . . ?
C56 O10 C34 C29 172.9(4) . . . . ?
C33 C32 C35 C1 91.3(5) . . . . ?
C31 C32 C35 C1 -87.3(5) . . . . ?
C2 C1 C35 C32 91.7(5) . . . . ?
C6 C1 C35 C32 -87.1(5) . . . . ?
C3 O1 C36 C37A -84.4(11) . . . . ?
C3 O1 C36 C37B -162.9(6) . . . . ?
C6 O2 C39 C40 178.2(4) . . . . ?
O2 C39 C40 C41 -172.8(4) . . . . ?
C39 C40 C41 C42 179.4(4) . . . . ?
C40 C41 C42 C43 -176.5(4) . . . . ?
C41 C42 C43 C44 -174.6(4) . . . . ?
C42 C43 C44 C45 179.0(4) . . . . ?
C43 C44 C45 C46 -176.3(4) . . . . ?
C44 C45 C46 C47 175.0(4) . . . . ?
C45 C46 C47 C48 175.2(5) . . . . ?
C46 C47 C48 Br1 -179.9(4) . . . . ?
N1 C57 C58 C59 -134(11) . . . . ?
C57 C58 C59 C60 -174.1(14) . . . . ?
C58 C59 C60 C61 -173.8(13) . . . . ?
C59 C60 C61 C62 -179.5(14) . . . . ?
N3 C63 C64 C65 25(17) . . . . ?
C63 C64 C65 C65 -72(4) . . . 2_756 ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_Pillar_D2
_database_code_depnum_ccdc_archive 'CCDC 2355742'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C245 H317 Br4 N7 O47'
_chemical_formula_weight         4431.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.6591(4)
_cell_length_b                   16.4212(4)
_cell_length_c                   37.8641(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.4870(10)
_cell_angle_gamma                90
_cell_volume                     12223.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      66.61

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             4704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.390
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            34180
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.945
_diffrn_reflns_theta_max         66.641
_diffrn_reflns_theta_full        66.641
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.834
_reflns_number_total             18068
_reflns_number_gt                15880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_max     0.684
_reflns_Friedel_fraction_full    0.684

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+4.7944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18068
_refine_ls_number_parameters     1388
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.35791(6) 0.46327(7) 0.66968(3) 0.0920(3) Uani 1 1 d . . . . .
O1 O 0.3355(3) 0.8004(3) 0.34219(15) 0.0657(13) Uani 1 1 d . . . . .
N1 N 0.5034(8) 0.5944(4) 0.2483(4) 0.159(3) Uani 1 1 d D U . . .
C1 C 0.1637(3) 0.7084(4) 0.35139(19) 0.0492(14) Uani 1 1 d . . . . .
Br2 Br 1.35673(6) 0.53644(7) 0.32399(3) 0.0925(3) Uani 1 1 d . . . . .
N2 N 0.7402(4) 1.0021(6) 0.6164(3) 0.124(3) Uani 1 1 d D U . . .
C2 C 0.2221(4) 0.7400(4) 0.33528(18) 0.0529(15) Uani 1 1 d . . . . .
H2 H 0.224598 0.743580 0.310287 0.063 Uiso 1 1 calc R U . . .
O3 O 0.5323(3) 0.6132(3) 0.38300(15) 0.0656(13) Uani 1 1 d . . . . .
O2 O 0.1034(3) 0.6680(3) 0.40206(15) 0.0676(14) Uani 1 1 d . . . . .
N3 N 0.2497(8) -0.0026(7) 0.3726(4) 0.124(5) Uani 0.5 1 d D U P . .
C3 C 0.2767(3) 0.7660(4) 0.35639(19) 0.0518(14) Uani 1 1 d . . . . .
O4 O 0.3258(4) 0.6885(4) 0.47542(16) 0.0865(18) Uani 1 1 d . . . . .
N4 N 0.4994(4) 0.8773(2) 0.7476(2) 0.0745(9) Uani 1 1 d D U . . .
C4 C 0.2740(3) 0.7621(4) 0.39246(18) 0.0501(14) Uani 1 1 d . . . . .
O5 O 0.4897(3) 0.3263(3) 0.33773(14) 0.0620(12) Uani 1 1 d . . . . .
C5 C 0.2155(4) 0.7323(4) 0.40813(19) 0.0562(16) Uani 1 1 d . . . . .
H5 H 0.211974 0.731807 0.433133 0.067 Uiso 1 1 calc R U . . .
O6 O 0.4259(4) 0.4097(4) 0.47488(13) 0.0833(19) Uani 1 1 d . . . . .
C6 C 0.1620(3) 0.7032(4) 0.3874(2) 0.0562(17) Uani 1 1 d . . . . .
O7 O 0.2702(3) 0.3327(3) 0.26718(12) 0.0620(12) Uani 1 1 d . . . . .
C7 C 0.3353(4) 0.7893(4) 0.41551(19) 0.0551(16) Uani 1 1 d . . . . .
H7A H 0.318554 0.811027 0.438223 0.066 Uiso 1 1 calc R U . . .
H7B H 0.360040 0.833413 0.403313 0.066 Uiso 1 1 calc R U . . .
O8 O 0.2695(3) 0.2139(3) 0.40378(16) 0.0743(14) Uani 1 1 d . . . . .
C8 C 0.3851(3) 0.7166(4) 0.42288(19) 0.0548(16) Uani 1 1 d . . . . .
O9 O 0.1850(3) 0.6203(3) 0.27200(14) 0.0646(13) Uani 1 1 d . . . . .
C9 C 0.4357(3) 0.6975(4) 0.39977(15) 0.0462(13) Uani 1 1 d . . . . .
H9 H 0.440510 0.729686 0.379087 0.055 Uiso 1 1 calc R U . . .
O10 O 0.0640(3) 0.3851(3) 0.35564(14) 0.0638(12) Uani 1 1 d . . . . .
C10 C 0.4797(3) 0.6340(4) 0.40516(17) 0.0481(14) Uani 1 1 d . . . . .
O11 O 0.6638(3) 0.2019(4) 0.65145(15) 0.0687(13) Uani 1 1 d . . . . .
C11 C 0.4728(3) 0.5851(4) 0.43530(16) 0.0468(13) Uani 1 1 d . . . . .
O12 O 0.8943(3) 0.3307(3) 0.59258(15) 0.0677(13) Uani 1 1 d . . . . .
C12 C 0.4216(4) 0.6038(5) 0.45879(18) 0.0583(17) Uani 1 1 d . . . . .
H12 H 0.417353 0.572547 0.479753 0.070 Uiso 1 1 calc R U . . .
O13 O 0.8144(3) 0.3793(3) 0.72117(16) 0.0703(14) Uani 1 1 d . . . . .
C13 C 0.3767(4) 0.6665(5) 0.45262(18) 0.0598(17) Uani 1 1 d . . . . .
O14 O 0.9355(3) 0.6149(3) 0.63836(15) 0.0632(12) Uani 1 1 d . . . . .
C14 C 0.5169(4) 0.5103(4) 0.44101(16) 0.0508(15) Uani 1 1 d . . . . .
H14A H 0.562777 0.520847 0.431399 0.061 Uiso 1 1 calc R U . . .
H14B H 0.521978 0.500248 0.466677 0.061 Uiso 1 1 calc R U . . .
O15 O 0.7271(3) 0.6681(3) 0.72700(13) 0.0668(13) Uani 1 1 d . . . . .
C15 C 0.4876(4) 0.4348(4) 0.42353(18) 0.0513(15) Uani 1 1 d . . . . .
O16 O 0.7308(3) 0.7838(4) 0.58974(15) 0.0781(16) Uani 1 1 d . . . . .
C16 C 0.5046(3) 0.4150(4) 0.38954(17) 0.0493(14) Uani 1 1 d . . . . .
H16 H 0.537073 0.446904 0.377263 0.059 Uiso 1 1 calc R U . . .
O17 O 0.5106(3) 0.6743(3) 0.65499(14) 0.0619(12) Uani 1 1 d . . . . .
C17 C 0.4745(3) 0.3481(4) 0.37293(17) 0.0472(14) Uani 1 1 d . . . . .
O18 O 0.5756(3) 0.5895(4) 0.51834(13) 0.0733(15) Uani 1 1 d . . . . .
C18 C 0.4288(3) 0.3006(4) 0.39005(18) 0.0502(15) Uani 1 1 d . . . . .
O19 O 0.4680(3) 0.3854(3) 0.61093(14) 0.0665(13) Uani 1 1 d . . . . .
C19 C 0.4112(4) 0.3192(4) 0.42434(18) 0.0549(16) Uani 1 1 d . . . . .
H19 H 0.379459 0.286105 0.436518 0.066 Uiso 1 1 calc R U . . .
O20 O 0.6740(3) 0.3107(4) 0.51794(15) 0.0790(16) Uani 1 1 d . . . . .
C20 C 0.4408(4) 0.3877(4) 0.44136(17) 0.0536(15) Uani 1 1 d . . . . .
O21 O 0.4144(8) 0.5368(11) 0.2268(6) 0.308(9) Uani 1 1 d D U . . .
C21 C 0.3959(4) 0.2262(4) 0.37231(19) 0.0529(15) Uani 1 1 d . . . . .
H21A H 0.385647 0.184669 0.390456 0.063 Uiso 1 1 calc R U . . .
H21B H 0.428262 0.202032 0.355378 0.063 Uiso 1 1 calc R U . . .
O23 O 0.3541(10) 0.0176(17) 0.3546(6) 0.230(9) Uani 0.5 1 d D U P . .
C23 C 0.3323(3) 0.2789(4) 0.31829(18) 0.0509(15) Uani 1 1 d . . . . .
H23 H 0.374473 0.281617 0.306304 0.061 Uiso 1 1 calc R U . . .
O22 O 0.7600(10) 1.0076(11) 0.5577(3) 0.286(8) Uani 1 1 d D U . . .
C22 C 0.3298(3) 0.2497(4) 0.35268(17) 0.0464(13) Uani 1 1 d . . . . .
O24 O 0.5009(7) 0.7396(3) 0.7458(3) 0.130(2) Uani 1 1 d D U . . .
C24 C 0.2718(3) 0.3047(4) 0.30114(17) 0.0482(14) Uani 1 1 d . . . . .
C25 C 0.2100(3) 0.2980(4) 0.31743(18) 0.0466(14) Uani 1 1 d . . . . .
C27 C 0.2676(4) 0.2432(4) 0.36932(19) 0.0531(15) Uani 1 1 d . . . . .
C26 C 0.2079(4) 0.2692(4) 0.35289(18) 0.0503(14) Uani 1 1 d . . . . .
H26 H 0.166089 0.267740 0.365233 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1463(3) 0.3294(4) 0.29983(18) 0.0511(15) Uani 1 1 d . . . . .
H28A H 0.107010 0.297373 0.308270 0.061 Uiso 1 1 calc R U . . .
H28B H 0.149835 0.320798 0.274035 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1328(3) 0.4191(4) 0.30674(18) 0.0487(14) Uani 1 1 d . . . . .
C30 C 0.1635(4) 0.4761(4) 0.2867(2) 0.0549(16) Uani 1 1 d . . . . .
H30 H 0.191433 0.458522 0.267848 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1561(3) 0.5596(4) 0.29235(18) 0.0499(14) Uani 1 1 d . . . . .
C32 C 0.1155(3) 0.5873(4) 0.32054(18) 0.0486(14) Uani 1 1 d . . . . .
C33 C 0.0830(3) 0.5267(4) 0.3412(2) 0.0532(16) Uani 1 1 d . . . . .
H33 H 0.053462 0.543134 0.359538 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0931(3) 0.4447(4) 0.33535(18) 0.0481(14) Uani 1 1 d . . . . .
C35 C 0.1061(3) 0.6752(4) 0.3288(2) 0.0561(16) Uani 1 1 d . . . . .
H35A H 0.062572 0.682578 0.341424 0.067 Uiso 1 1 calc R U . . .
H35B H 0.103358 0.706538 0.306511 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3402(4) 0.7963(6) 0.3058(2) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.303073 0.828176 0.294626 0.086 Uiso 1 1 calc R U . . .
H36B H 0.336328 0.739058 0.297787 0.086 Uiso 1 1 calc R U . . .
C37 C 0.4076(5) 0.8305(6) 0.2958(2) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.4599(5) 0.8596(7) 0.2885(2) 0.097(3) Uani 1 1 d . . . . .
H38 H 0.502356 0.883299 0.282538 0.116 Uiso 1 1 calc R U . . .
C39 C 0.0890(4) 0.6748(6) 0.4375(2) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.088150 0.732926 0.444340 0.086 Uiso 1 1 calc R U . . .
H39B H 0.124824 0.647218 0.451588 0.086 Uiso 1 1 calc R U . . .
C40 C 0.0213(4) 0.6366(5) 0.4448(2) 0.068(2) Uani 1 1 d . . . . .
H40A H -0.013272 0.664025 0.429819 0.082 Uiso 1 1 calc R U . . .
H40B H 0.023232 0.578947 0.437253 0.082 Uiso 1 1 calc R U . . .
C41 C -0.0022(5) 0.6389(6) 0.4814(3) 0.080(2) Uani 1 1 d . . . . .
H41A H -0.001465 0.696030 0.489712 0.096 Uiso 1 1 calc R U . . .
H41B H 0.030203 0.607676 0.496328 0.096 Uiso 1 1 calc R U . . .
C42 C -0.0725(4) 0.6049(6) 0.4867(2) 0.075(2) Uani 1 1 d . . . . .
H42A H -0.075555 0.551634 0.474554 0.090 Uiso 1 1 calc R U . . .
H42B H -0.105731 0.641917 0.475218 0.090 Uiso 1 1 calc R U . . .
C43 C -0.0927(5) 0.5934(7) 0.5249(2) 0.085(2) Uani 1 1 d . . . . .
H43A H -0.090279 0.646699 0.537135 0.102 Uiso 1 1 calc R U . . .
H43B H -0.059566 0.556545 0.536557 0.102 Uiso 1 1 calc R U . . .
C44 C -0.1649(5) 0.5580(7) 0.5293(3) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.198763 0.596867 0.519652 0.113 Uiso 1 1 calc R U . . .
H44B H -0.168787 0.506566 0.515788 0.113 Uiso 1 1 calc R U . . .
C45 C -0.1796(5) 0.5418(5) 0.5682(2) 0.075(2) Uani 1 1 d . . . . .
H45A H -0.149113 0.498038 0.576861 0.090 Uiso 1 1 calc R U . . .
H45B H -0.169378 0.591598 0.582015 0.090 Uiso 1 1 calc R U . . .
C46 C -0.2519(5) 0.5174(7) 0.5746(3) 0.084(3) Uani 1 1 d . . . . .
H46A H -0.261323 0.465531 0.562170 0.101 Uiso 1 1 calc R U . . .
H46B H -0.282590 0.559410 0.564635 0.101 Uiso 1 1 calc R U . . .
C47 C -0.2677(5) 0.5063(6) 0.6152(2) 0.072(2) Uani 1 1 d . . . . .
H47A H -0.237632 0.463594 0.625140 0.086 Uiso 1 1 calc R U . . .
H47B H -0.257613 0.557881 0.627766 0.086 Uiso 1 1 calc R U . . .
C48 C -0.3353(4) 0.4849(7) 0.6210(2) 0.094(3) Uani 1 1 d . . . . .
H48A H -0.345884 0.435728 0.606850 0.112 Uiso 1 1 calc R U . . .
H48B H -0.364828 0.529454 0.612212 0.112 Uiso 1 1 calc R U . . .
C49 C 0.5340(5) 0.6538(6) 0.3510(3) 0.081(2) Uani 1 1 d . . . . .
H49A H 0.572975 0.634735 0.337311 0.121 Uiso 1 1 calc R U . . .
H49B H 0.491865 0.642846 0.337747 0.121 Uiso 1 1 calc R U . . .
H49C H 0.538199 0.712451 0.355168 0.121 Uiso 1 1 calc R U . . .
C50 C 0.3110(6) 0.6293(7) 0.5037(3) 0.103(3) Uani 1 1 d . . . . .
H50A H 0.274317 0.650235 0.518453 0.155 Uiso 1 1 calc R U . . .
H50B H 0.297002 0.577380 0.493072 0.155 Uiso 1 1 calc R U . . .
H50C H 0.351924 0.620845 0.518172 0.155 Uiso 1 1 calc R U . . .
C51 C 0.5334(5) 0.3748(5) 0.3184(2) 0.080(2) Uani 1 1 d . . . . .
H51A H 0.538773 0.351776 0.294730 0.120 Uiso 1 1 calc R U . . .
H51B H 0.514478 0.429884 0.316527 0.120 Uiso 1 1 calc R U . . .
H51C H 0.577801 0.377161 0.330322 0.120 Uiso 1 1 calc R U . . .
C52 C 0.3827(6) 0.3609(7) 0.4946(2) 0.096(3) Uani 1 1 d . . . . .
H52A H 0.376929 0.384784 0.518097 0.144 Uiso 1 1 calc R U . . .
H52B H 0.338365 0.357249 0.482672 0.144 Uiso 1 1 calc R U . . .
H52C H 0.402377 0.306337 0.496895 0.144 Uiso 1 1 calc R U . . .
C53 C 0.3317(4) 0.3496(7) 0.2503(2) 0.087(3) Uani 1 1 d . . . . .
H53A H 0.322366 0.369011 0.226257 0.131 Uiso 1 1 calc R U . . .
H53B H 0.356399 0.391730 0.263516 0.131 Uiso 1 1 calc R U . . .
H53C H 0.359329 0.300035 0.249294 0.131 Uiso 1 1 calc R U . . .
C54 C 0.2058(6) 0.2001(6) 0.4189(3) 0.100(3) Uani 1 1 d . . . . .
H54A H 0.211965 0.179628 0.443058 0.150 Uiso 1 1 calc R U . . .
H54B H 0.180077 0.251155 0.419466 0.150 Uiso 1 1 calc R U . . .
H54C H 0.180797 0.159726 0.404842 0.150 Uiso 1 1 calc R U . . .
C55 C 0.2300(5) 0.5963(6) 0.2458(2) 0.080(2) Uani 1 1 d . . . . .
H55A H 0.246793 0.644432 0.233326 0.120 Uiso 1 1 calc R U . . .
H55B H 0.268344 0.567034 0.256539 0.120 Uiso 1 1 calc R U . . .
H55C H 0.206389 0.560369 0.229001 0.120 Uiso 1 1 calc R U . . .
C56 C 0.0129(5) 0.4075(5) 0.3793(3) 0.083(2) Uani 1 1 d . . . . .
H56A H -0.002981 0.359058 0.391924 0.125 Uiso 1 1 calc R U . . .
H56B H 0.031162 0.446988 0.396306 0.125 Uiso 1 1 calc R U . . .
H56C H -0.025141 0.431943 0.366236 0.125 Uiso 1 1 calc R U . . .
C57 C 0.7226(4) 0.2392(4) 0.6000(2) 0.0559(16) Uani 1 1 d . . . . .
C58 C 0.7223(4) 0.2332(4) 0.63713(19) 0.0546(15) Uani 1 1 d . . . . .
C59 C 0.7770(4) 0.2592(4) 0.6568(2) 0.0550(16) Uani 1 1 d . . . . .
H59 H 0.775137 0.253532 0.681711 0.066 Uiso 1 1 calc R U . . .
C60 C 0.8344(3) 0.2929(4) 0.6423(2) 0.0532(15) Uani 1 1 d . . . . .
C61 C 0.8375(3) 0.2976(4) 0.6051(2) 0.0531(15) Uani 1 1 d . . . . .
C62 C 0.7816(4) 0.2722(4) 0.5848(2) 0.0556(16) Uani 1 1 d . . . . .
H62 H 0.783655 0.277340 0.559832 0.067 Uiso 1 1 calc R U . . .
C63 C 0.8910(3) 0.3230(4) 0.6658(2) 0.0538(15) Uani 1 1 d . . . . .
H63A H 0.935209 0.312924 0.654335 0.065 Uiso 1 1 calc R U . . .
H63B H 0.890515 0.292455 0.688386 0.065 Uiso 1 1 calc R U . . .
C64 C 0.8833(3) 0.4152(4) 0.67350(18) 0.0482(14) Uani 1 1 d . . . . .
C65 C 0.8429(3) 0.4395(4) 0.70074(19) 0.0511(15) Uani 1 1 d . . . . .
C66 C 0.8333(3) 0.5211(4) 0.70819(18) 0.0480(13) Uani 1 1 d . . . . .
H66 H 0.806208 0.537306 0.727638 0.058 Uiso 1 1 calc R U . . .
C67 C 0.8650(3) 0.5816(4) 0.68590(18) 0.0461(13) Uani 1 1 d . . . . .
C68 C 0.9059(3) 0.5550(4) 0.65935(18) 0.0492(14) Uani 1 1 d . . . . .
C69 C 0.9137(3) 0.4708(4) 0.65283(18) 0.0462(13) Uani 1 1 d . . . . .
H69 H 0.940778 0.453228 0.633606 0.055 Uiso 1 1 calc R U . . .
C70 C 0.8545(3) 0.6712(4) 0.6932(2) 0.0536(15) Uani 1 1 d . . . . .
H70A H 0.893639 0.702721 0.684303 0.064 Uiso 1 1 calc R U . . .
H70B H 0.851462 0.680272 0.719038 0.064 Uiso 1 1 calc R U . . .
C71 C 0.7893(3) 0.7004(4) 0.67528(18) 0.0490(14) Uani 1 1 d . . . . .
C72 C 0.7262(3) 0.6970(4) 0.69254(17) 0.0472(14) Uani 1 1 d . . . . .
C73 C 0.6680(3) 0.7197(4) 0.67514(18) 0.0486(14) Uani 1 1 d . . . . .
H73 H 0.625763 0.715107 0.686938 0.058 Uiso 1 1 calc R U . . .
C74 C 0.6687(4) 0.7495(4) 0.64061(18) 0.0503(14) Uani 1 1 d . . . . .
C75 C 0.7320(4) 0.7532(4) 0.62393(17) 0.0513(14) Uani 1 1 d . . . . .
C76 C 0.7900(4) 0.7320(4) 0.6421(2) 0.0547(15) Uani 1 1 d . . . . .
H76 H 0.832657 0.739655 0.630917 0.066 Uiso 1 1 calc R U . . .
C77 C 0.6042(4) 0.7724(4) 0.6223(2) 0.0566(16) Uani 1 1 d . . . . .
H77A H 0.613738 0.815770 0.604894 0.068 Uiso 1 1 calc R U . . .
H77B H 0.572176 0.794840 0.639884 0.068 Uiso 1 1 calc R U . . .
C78 C 0.5709(3) 0.7015(4) 0.60364(17) 0.0486(14) Uani 1 1 d . . . . .
C79 C 0.5234(3) 0.6525(4) 0.62171(17) 0.0503(15) Uani 1 1 d . . . . .
C80 C 0.4949(3) 0.5860(4) 0.60447(17) 0.0492(14) Uani 1 1 d . . . . .
H80 H 0.462634 0.553635 0.616663 0.059 Uiso 1 1 calc R U . . .
C81 C 0.5117(3) 0.5648(4) 0.56976(16) 0.0461(13) Uani 1 1 d . . . . .
C82 C 0.5593(4) 0.6145(4) 0.55287(17) 0.0540(15) Uani 1 1 d . . . . .
C83 C 0.5866(4) 0.6804(4) 0.56890(18) 0.0542(15) Uani 1 1 d . . . . .
H83 H 0.617566 0.713449 0.556153 0.065 Uiso 1 1 calc R U . . .
C84 C 0.4811(4) 0.4884(4) 0.55303(19) 0.0532(15) Uani 1 1 d . . . . .
H84A H 0.435938 0.477819 0.563445 0.064 Uiso 1 1 calc R U . . .
H84B H 0.474597 0.497472 0.527372 0.064 Uiso 1 1 calc R U . . .
C85 C 0.5258(3) 0.4158(4) 0.55868(17) 0.0500(14) Uani 1 1 d . . . . .
C86 C 0.5194(3) 0.3662(4) 0.58799(18) 0.0478(14) Uani 1 1 d . . . . .
C87 C 0.5632(3) 0.2988(4) 0.59416(19) 0.0522(15) Uani 1 1 d . . . . .
H87 H 0.557076 0.265569 0.614417 0.063 Uiso 1 1 calc R U . . .
C88 C 0.6155(3) 0.2814(3) 0.57030(15) 0.0467(14) Uani 1 1 d . . . . .
C89 C 0.6203(4) 0.3303(4) 0.54032(17) 0.0543(16) Uani 1 1 d . . . . .
C90 C 0.5774(4) 0.3963(4) 0.53486(16) 0.0549(16) Uani 1 1 d . . . . .
H90 H 0.583056 0.428989 0.514406 0.066 Uiso 1 1 calc R U . . .
C91 C 0.6633(4) 0.2145(4) 0.57789(19) 0.0572(17) Uani 1 1 d . . . . .
H91A H 0.680081 0.192298 0.555268 0.069 Uiso 1 1 calc R U . . .
H91B H 0.638597 0.170391 0.590134 0.069 Uiso 1 1 calc R U . . .
C92 C 0.6568(5) 0.2037(7) 0.6894(3) 0.084(3) Uani 1 1 d . . . . .
H92A H 0.693500 0.171615 0.700739 0.101 Uiso 1 1 calc R U . . .
H92B H 0.659673 0.260495 0.698072 0.101 Uiso 1 1 calc R U . . .
C93 C 0.5930(5) 0.1702(6) 0.6975(2) 0.075(2) Uani 1 1 d . . . . .
C94 C 0.5390(5) 0.1463(7) 0.7051(3) 0.091(3) Uani 1 1 d . . . . .
H94 H 0.495199 0.126831 0.711283 0.110 Uiso 1 1 calc R U . . .
C95 C 0.9083(4) 0.3209(5) 0.5554(2) 0.0684(19) Uani 1 1 d . . . . .
H95A H 0.872569 0.347272 0.540789 0.082 Uiso 1 1 calc R U . . .
H95B H 0.910733 0.262487 0.549027 0.082 Uiso 1 1 calc R U . . .
C96 C 0.9760(4) 0.3618(5) 0.5502(2) 0.0638(18) Uani 1 1 d . . . . .
H96A H 1.010387 0.335227 0.565619 0.077 Uiso 1 1 calc R U . . .
H96B H 0.972484 0.419512 0.557550 0.077 Uiso 1 1 calc R U . . .
C97 C 1.0001(5) 0.3580(7) 0.5116(2) 0.081(2) Uani 1 1 d . . . . .
H97A H 1.002907 0.300432 0.504061 0.097 Uiso 1 1 calc R U . . .
H97B H 0.966453 0.385852 0.496220 0.097 Uiso 1 1 calc R U . . .
C98 C 1.0695(5) 0.3983(6) 0.5074(3) 0.083(2) Uani 1 1 d . . . . .
H98A H 1.066883 0.454896 0.516331 0.099 Uiso 1 1 calc R U . . .
H98B H 1.103149 0.368763 0.522197 0.099 Uiso 1 1 calc R U . . .
C99 C 1.0942(6) 0.4000(7) 0.4699(3) 0.096(3) Uani 1 1 d . . . . .
H99A H 1.094365 0.343296 0.461029 0.115 Uiso 1 1 calc R U . . .
H99B H 1.060472 0.430579 0.455604 0.115 Uiso 1 1 calc R U . . .
C100 C 1.1625(4) 0.4357(6) 0.4631(2) 0.073(2) Uani 1 1 d . . . . .
H10A H 1.196934 0.401829 0.475450 0.088 Uiso 1 1 calc R U . . .
H10B H 1.164046 0.490535 0.473975 0.088 Uiso 1 1 calc R U . . .
C101 C 1.1832(6) 0.4437(6) 0.4254(3) 0.094(3) Uani 1 1 d . . . . .
H10C H 1.182852 0.388344 0.415074 0.113 Uiso 1 1 calc R U . . .
H10D H 1.147228 0.475212 0.413111 0.113 Uiso 1 1 calc R U . . .
C102 C 1.2490(5) 0.4814(6) 0.4166(2) 0.073(2) Uani 1 1 d . . . . .
H10E H 1.250417 0.536143 0.427485 0.087 Uiso 1 1 calc R U . . .
H10F H 1.285480 0.448656 0.427880 0.087 Uiso 1 1 calc R U . . .
C103 C 1.2651(5) 0.4901(5) 0.3803(2) 0.071(2) Uani 1 1 d . . . . .
H10G H 1.229631 0.524297 0.369010 0.085 Uiso 1 1 calc R U . . .
H10H H 1.262838 0.435643 0.369122 0.085 Uiso 1 1 calc R U . . .
C104 C 1.3323(6) 0.5262(7) 0.3725(3) 0.112(4) Uani 1 1 d . . . . .
H10I H 1.367527 0.492750 0.384417 0.134 Uiso 1 1 calc R U . . .
H10J H 1.333964 0.581073 0.383234 0.134 Uiso 1 1 calc R U . . .
C105 C 0.7691(6) 0.4001(7) 0.7490(3) 0.097(3) Uani 1 1 d . . . . .
H10K H 0.753658 0.350319 0.760777 0.146 Uiso 1 1 calc R U . . .
H10L H 0.792705 0.434978 0.766174 0.146 Uiso 1 1 calc R U . . .
H10M H 0.729710 0.429273 0.739240 0.146 Uiso 1 1 calc R U . . .
C106 C 0.9917(4) 0.5900(5) 0.6176(2) 0.073(2) Uani 1 1 d . . . . .
H10N H 1.008449 0.636552 0.603957 0.110 Uiso 1 1 calc R U . . .
H10O H 1.028115 0.569749 0.633074 0.110 Uiso 1 1 calc R U . . .
H10P H 0.977323 0.546679 0.601372 0.110 Uiso 1 1 calc R U . . .
C107 C 0.6630(5) 0.6547(5) 0.7435(2) 0.075(2) Uani 1 1 d . . . . .
H10Q H 0.670536 0.634391 0.767603 0.113 Uiso 1 1 calc R U . . .
H10R H 0.637654 0.705980 0.744415 0.113 Uiso 1 1 calc R U . . .
H10S H 0.636929 0.614414 0.729947 0.113 Uiso 1 1 calc R U . . .
C108 C 0.7918(7) 0.7973(9) 0.5713(3) 0.113(4) Uani 1 1 d . . . . .
H10T H 0.781265 0.818823 0.547761 0.170 Uiso 1 1 calc R U . . .
H10U H 0.819819 0.836741 0.584336 0.170 Uiso 1 1 calc R U . . .
H10V H 0.816651 0.745904 0.569101 0.170 Uiso 1 1 calc R U . . .
C109 C 0.4662(6) 0.6229(6) 0.6744(2) 0.096(3) Uani 1 1 d . . . . .
H10W H 0.460597 0.644824 0.698250 0.144 Uiso 1 1 calc R U . . .
H10X H 0.421849 0.620543 0.662431 0.144 Uiso 1 1 calc R U . . .
H10Y H 0.485645 0.568063 0.675800 0.144 Uiso 1 1 calc R U . . .
C110 C 0.6223(7) 0.6353(7) 0.4991(2) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.628408 0.610679 0.475806 0.152 Uiso 1 1 calc R U . . .
H11B H 0.605157 0.691034 0.496347 0.152 Uiso 1 1 calc R U . . .
H11C H 0.665960 0.636457 0.511766 0.152 Uiso 1 1 calc R U . . .
C111 C 0.4656(5) 0.3472(6) 0.6448(2) 0.077(2) Uani 1 1 d . . . . .
H11D H 0.426192 0.367458 0.657765 0.115 Uiso 1 1 calc R U . . .
H11E H 0.461787 0.288134 0.641756 0.115 Uiso 1 1 calc R U . . .
H11F H 0.507353 0.359897 0.658021 0.115 Uiso 1 1 calc R U . . .
C112 C 0.6893(7) 0.3622(6) 0.4914(3) 0.098(3) Uani 1 1 d . . . . .
H11G H 0.727808 0.340422 0.478060 0.147 Uiso 1 1 calc R U . . .
H11H H 0.649842 0.368035 0.475618 0.147 Uiso 1 1 calc R U . . .
H11I H 0.701556 0.415546 0.501162 0.147 Uiso 1 1 calc R U . . .
C113 C 0.5718(7) 0.6132(11) 0.2556(4) 0.232(7) Uani 1 1 d D U . . .
H11J H 0.575726 0.670867 0.261923 0.348 Uiso 1 1 calc R U . . .
H11K H 0.587996 0.579645 0.275416 0.348 Uiso 1 1 calc R U . . .
H11L H 0.599344 0.601999 0.234752 0.348 Uiso 1 1 calc R U . . .
C119 C 0.2233(13) 0.0132(19) 0.3377(5) 0.186(8) Uani 0.5 1 d D U P . .
H11M H 0.260005 0.032928 0.322565 0.279 Uiso 0.5 1 calc R U P . .
H11N H 0.204445 -0.037196 0.327739 0.279 Uiso 0.5 1 calc R U P . .
H11O H 0.187417 0.054491 0.338936 0.279 Uiso 0.5 1 calc R U P . .
C118 C 0.7183(7) 0.9965(8) 0.5808(3) 0.174(4) Uani 1 1 d D U . . .
H118 H 0.672294 0.984450 0.575125 0.209 Uiso 1 1 calc R U . . .
C117 C 0.6919(7) 0.9825(8) 0.6419(4) 0.161(5) Uani 1 1 d D U . . .
H11P H 0.649929 0.964335 0.630226 0.242 Uiso 1 1 calc R U . . .
H11Q H 0.709611 0.938852 0.657024 0.242 Uiso 1 1 calc R U . . .
H11R H 0.682436 1.030707 0.656310 0.242 Uiso 1 1 calc R U . . .
C116 C 0.8021(5) 1.0288(10) 0.6274(5) 0.215(7) Uani 1 1 d D U . . .
H11S H 0.830595 1.040105 0.606893 0.323 Uiso 1 1 calc R U . . .
H11T H 0.796705 1.078624 0.641351 0.323 Uiso 1 1 calc R U . . .
H11U H 0.823880 0.986769 0.642065 0.323 Uiso 1 1 calc R U . . .
C114 C 0.4626(9) 0.6671(6) 0.2483(5) 0.222(8) Uani 1 1 d D U . . .
H11V H 0.490572 0.713567 0.255711 0.332 Uiso 1 1 calc R U . . .
H11W H 0.444574 0.676960 0.224459 0.332 Uiso 1 1 calc R U . . .
H11$ H 0.424743 0.660404 0.264730 0.332 Uiso 1 1 calc R U . . .
C120 C 0.2017(10) -0.0305(9) 0.3957(6) 0.136(7) Uani 0.5 1 d D U P . .
H12A H 0.157609 -0.034265 0.383518 0.204 Uiso 0.5 1 calc R U P . .
H12B H 0.215010 -0.084524 0.404341 0.204 Uiso 0.5 1 calc R U P . .
H12C H 0.198170 0.007146 0.415640 0.204 Uiso 0.5 1 calc R U P . .
C122 C 0.5434(4) 0.8845(7) 0.7167(2) 0.119(3) Uani 1 1 d D U . . .
H12D H 0.551379 0.942194 0.711588 0.179 Uiso 1 1 calc R U . . .
H12E H 0.586939 0.857539 0.721624 0.179 Uiso 1 1 calc R U . . .
H12F H 0.521317 0.858615 0.696327 0.179 Uiso 1 1 calc R U . . .
C121 C 0.3176(8) 0.0104(9) 0.3803(5) 0.151(6) Uani 0.5 1 d D U P . .
H121 H 0.334546 0.013609 0.403803 0.182 Uiso 0.5 1 calc R U P . .
C123 C 0.4798(5) 0.9507(4) 0.7616(3) 0.117(3) Uani 1 1 d D U . . .
H12G H 0.499892 0.995089 0.747918 0.176 Uiso 1 1 calc R U . . .
H12H H 0.430073 0.955011 0.760658 0.176 Uiso 1 1 calc R U . . .
H12I H 0.495344 0.954258 0.786202 0.176 Uiso 1 1 calc R U . . .
C124 C 0.4822(4) 0.8033(4) 0.75909(18) 0.098(2) Uani 1 1 d D U . . .
H124 H 0.453409 0.800077 0.779057 0.118 Uiso 1 1 calc R U . . .
C115 C 0.4715(9) 0.5243(6) 0.2385(5) 0.199(5) Uani 1 1 d D U . . .
H115 H 0.491341 0.471760 0.240561 0.239 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C48 1.933(8) . ?
O1 C36 1.383(9) . ?
O1 C3 1.398(8) . ?
N1 C115 1.362(10) . ?
N1 C113 1.404(10) . ?
N1 C114 1.439(10) . ?
C1 C6 1.368(10) . ?
C1 C2 1.405(10) . ?
C1 C35 1.514(9) . ?
Br2 C104 1.908(10) . ?
N2 C116 1.357(10) . ?
N2 C117 1.397(9) . ?
N2 C118 1.412(10) . ?
C2 C3 1.400(9) . ?
C2 H2 0.9500 . ?
O3 C10 1.380(8) . ?
O3 C49 1.384(10) . ?
O2 C39 1.377(10) . ?
O2 C6 1.406(8) . ?
N3 C120 1.371(11) . ?
N3 C121 1.378(11) . ?
N3 C119 1.441(11) . ?
C3 C4 1.369(10) . ?
O4 C13 1.374(9) . ?
O4 C50 1.476(12) . ?
N4 C124 1.335(7) . ?
N4 C123 1.373(7) . ?
N4 C122 1.465(9) . ?
C4 C5 1.388(10) . ?
C4 C7 1.547(9) . ?
O5 C51 1.385(10) . ?
O5 C17 1.415(8) . ?
C5 C6 1.392(11) . ?
C5 H5 0.9500 . ?
O6 C20 1.354(9) . ?
O6 C52 1.389(9) . ?
O7 C24 1.365(8) . ?
O7 C53 1.401(9) . ?
C7 C8 1.567(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C27 1.391(9) . ?
O8 C54 1.401(12) . ?
C8 C9 1.367(10) . ?
C8 C13 1.406(10) . ?
O9 C31 1.384(8) . ?
O9 C55 1.392(9) . ?
C9 C10 1.370(10) . ?
C9 H9 0.9500 . ?
O10 C34 1.371(8) . ?
O10 C56 1.401(10) . ?
C10 C11 1.403(9) . ?
O11 C58 1.375(8) . ?
O11 C92 1.444(11) . ?
C11 C12 1.384(10) . ?
C11 C14 1.518(10) . ?
O12 C61 1.334(9) . ?
O12 C95 1.446(10) . ?
C12 C13 1.374(11) . ?
C12 H12 0.9500 . ?
O13 C65 1.376(8) . ?
O13 C105 1.428(12) . ?
O14 C68 1.395(8) . ?
O14 C106 1.422(10) . ?
C14 C15 1.517(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C72 1.389(8) . ?
O15 C107 1.429(10) . ?
C15 C16 1.372(9) . ?
C15 C20 1.383(10) . ?
O16 C75 1.388(8) . ?
O16 C108 1.410(12) . ?
C16 C17 1.396(9) . ?
C16 H16 0.9500 . ?
O17 C79 1.336(8) . ?
O17 C109 1.422(10) . ?
C17 C18 1.358(9) . ?
O18 C110 1.396(10) . ?
O18 C82 1.410(8) . ?
C18 C19 1.380(10) . ?
C18 C21 1.534(9) . ?
O19 C86 1.375(8) . ?
O19 C111 1.428(9) . ?
C19 C20 1.418(10) . ?
C19 H19 0.9500 . ?
O20 C112 1.350(11) . ?
O20 C89 1.396(9) . ?
O21 C115 1.2214(14) . ?
C21 C22 1.540(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O23 C121 1.2198(14) . ?
C23 C22 1.389(9) . ?
C23 C24 1.415(9) . ?
C23 H23 0.9500 . ?
O22 C118 1.2199(14) . ?
C22 C27 1.386(9) . ?
O24 C124 1.2195(14) . ?
C24 C25 1.372(9) . ?
C25 C26 1.424(9) . ?
C25 C28 1.504(9) . ?
C27 C26 1.390(10) . ?
C26 H26 0.9500 . ?
C28 C29 1.520(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.350(10) . ?
C29 C34 1.406(10) . ?
C30 C31 1.395(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.413(10) . ?
C32 C33 1.420(9) . ?
C32 C35 1.490(9) . ?
C33 C34 1.378(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.169(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.499(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.466(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.505(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.517(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.543(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.529(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.498(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.581(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.394(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.408(10) . ?
C57 C58 1.411(10) . ?
C57 C91 1.484(10) . ?
C58 C59 1.370(10) . ?
C59 C60 1.376(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.412(11) . ?
C60 C63 1.502(10) . ?
C61 C62 1.399(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.549(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.346(9) . ?
C64 C65 1.367(10) . ?
C65 C66 1.384(9) . ?
C66 C67 1.448(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.364(10) . ?
C67 C70 1.513(9) . ?
C68 C69 1.413(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.523(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.361(10) . ?
C71 C72 1.408(9) . ?
C72 C73 1.366(10) . ?
C73 C74 1.396(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(10) . ?
C74 C77 1.489(10) . ?
C75 C76 1.372(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.509(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.398(10) . ?
C78 C79 1.413(10) . ?
C79 C80 1.388(9) . ?
C80 C81 1.402(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.399(9) . ?
C81 C84 1.526(9) . ?
C82 C83 1.350(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.496(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.383(9) . ?
C85 C90 1.399(10) . ?
C86 C87 1.419(10) . ?
C87 C88 1.405(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(9) . ?
C88 C91 1.473(10) . ?
C89 C90 1.388(10) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.405(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.171(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.506(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.541(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.526(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.505(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.490(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.492(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.476(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.419(12) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.480(12) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C118 H118 0.9500 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C114 H11V 0.9800 . ?
C114 H11W 0.9800 . ?
C114 H11$ 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C121 H121 0.9500 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H124 0.9500 . ?
C115 H115 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
C36 O1 C3 115.2(6) . . ?
C115 N1 C113 132.7(10) . . ?
C115 N1 C114 116.5(9) . . ?
C113 N1 C114 110.6(9) . . ?
C6 C1 C2 118.9(6) . . ?
C6 C1 C35 121.0(6) . . ?
C2 C1 C35 119.9(6) . . ?
C116 N2 C117 118.3(10) . . ?
C116 N2 C118 125.4(9) . . ?
C117 N2 C118 116.2(9) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C10 O3 C49 115.9(6) . . ?
C39 O2 C6 121.8(6) . . ?
C120 N3 C121 126.0(12) . . ?
C120 N3 C119 113.6(11) . . ?
C121 N3 C119 120.4(10) . . ?
C4 C3 O1 116.3(6) . . ?
C4 C3 C2 121.2(6) . . ?
O1 C3 C2 122.5(6) . . ?
C13 O4 C50 115.5(7) . . ?
C124 N4 C123 126.9(8) . . ?
C124 N4 C122 119.1(6) . . ?
C123 N4 C122 114.0(7) . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 C7 120.8(6) . . ?
C5 C4 C7 120.3(6) . . ?
C51 O5 C17 119.3(6) . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C20 O6 C52 119.1(6) . . ?
C1 C6 C5 121.0(6) . . ?
C1 C6 O2 116.5(6) . . ?
C5 C6 O2 122.5(7) . . ?
C24 O7 C53 118.9(6) . . ?
C4 C7 C8 111.3(5) . . ?
C4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C27 O8 C54 115.0(7) . . ?
C9 C8 C13 118.0(6) . . ?
C9 C8 C7 121.2(6) . . ?
C13 C8 C7 120.7(6) . . ?
C31 O9 C55 117.3(6) . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C34 O10 C56 118.4(6) . . ?
C9 C10 O3 125.0(6) . . ?
C9 C10 C11 119.5(6) . . ?
O3 C10 C11 115.5(6) . . ?
C58 O11 C92 118.2(6) . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 C14 120.4(6) . . ?
C10 C11 C14 121.3(6) . . ?
C61 O12 C95 117.9(6) . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C65 O13 C105 120.2(7) . . ?
O4 C13 C12 124.0(7) . . ?
O4 C13 C8 116.1(7) . . ?
C12 C13 C8 119.6(6) . . ?
C68 O14 C106 116.3(6) . . ?
C15 C14 C11 112.6(5) . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C72 O15 C107 117.4(5) . . ?
C16 C15 C20 119.6(6) . . ?
C16 C15 C14 120.5(6) . . ?
C20 C15 C14 119.8(6) . . ?
C75 O16 C108 120.7(7) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C79 O17 C109 116.7(5) . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 O5 116.8(6) . . ?
C16 C17 O5 122.0(6) . . ?
C110 O18 C82 118.8(6) . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 C21 121.7(6) . . ?
C19 C18 C21 118.7(6) . . ?
C86 O19 C111 119.7(6) . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C112 O20 C89 118.9(7) . . ?
O6 C20 C15 117.2(6) . . ?
O6 C20 C19 123.2(6) . . ?
C15 C20 C19 119.6(6) . . ?
C18 C21 C22 111.2(5) . . ?
C18 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C18 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C27 C22 C23 119.4(6) . . ?
C27 C22 C21 120.4(6) . . ?
C23 C22 C21 120.2(6) . . ?
O7 C24 C25 115.9(6) . . ?
O7 C24 C23 123.1(6) . . ?
C25 C24 C23 120.9(6) . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 C28 120.7(6) . . ?
C26 C25 C28 120.1(6) . . ?
C22 C27 C26 121.2(6) . . ?
C22 C27 O8 115.8(6) . . ?
C26 C27 O8 122.9(6) . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C28 C29 113.7(5) . . ?
C25 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C25 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C34 118.7(6) . . ?
C30 C29 C28 119.8(7) . . ?
C34 C29 C28 121.4(6) . . ?
C29 C30 C31 123.2(7) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
O9 C31 C30 125.4(6) . . ?
O9 C31 C32 115.2(6) . . ?
C30 C31 C32 119.4(6) . . ?
C31 C32 C33 116.7(6) . . ?
C31 C32 C35 122.9(6) . . ?
C33 C32 C35 120.4(6) . . ?
C34 C33 C32 122.1(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O10 C34 C33 123.1(7) . . ?
O10 C34 C29 117.1(6) . . ?
C33 C34 C29 119.7(7) . . ?
C32 C35 C1 111.9(5) . . ?
C32 C35 H35A 109.2 . . ?
C1 C35 H35A 109.2 . . ?
C32 C35 H35B 109.2 . . ?
C1 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 C37 107.5(7) . . ?
O1 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C36 177.8(13) . . ?
C37 C38 H38 180.0 . . ?
O2 C39 C40 109.7(7) . . ?
O2 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 116.9(8) . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
C39 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 C42 114.4(8) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 114.9(8) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 113.4(8) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 110.5(9) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.0(8) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 112.5(8) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 112.2(7) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 Br1 115.1(5) . . ?
C47 C48 H48A 108.5 . . ?
Br1 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
Br1 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 116.4(7) . . ?
C62 C57 C91 121.4(7) . . ?
C58 C57 C91 122.2(6) . . ?
C59 C58 O11 123.9(7) . . ?
C59 C58 C57 120.6(6) . . ?
O11 C58 C57 115.5(6) . . ?
C58 C59 C60 123.6(7) . . ?
C58 C59 H59 118.2 . . ?
C60 C59 H59 118.2 . . ?
C59 C60 C61 117.4(7) . . ?
C59 C60 C63 120.2(7) . . ?
C61 C60 C63 122.4(6) . . ?
O12 C61 C62 125.5(7) . . ?
O12 C61 C60 114.9(6) . . ?
C62 C61 C60 119.6(6) . . ?
C61 C62 C57 122.4(7) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
C60 C63 C64 111.1(5) . . ?
C60 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C60 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C69 C64 C65 120.3(6) . . ?
C69 C64 C63 120.7(6) . . ?
C65 C64 C63 118.9(6) . . ?
C64 C65 O13 117.2(6) . . ?
C64 C65 C66 121.2(6) . . ?
O13 C65 C66 121.6(7) . . ?
C65 C66 C67 119.0(6) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C68 C67 C66 118.0(6) . . ?
C68 C67 C70 122.0(6) . . ?
C66 C67 C70 120.0(6) . . ?
C67 C68 O14 116.4(6) . . ?
C67 C68 C69 120.5(6) . . ?
O14 C68 C69 122.9(6) . . ?
C64 C69 C68 120.8(6) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C67 C70 C71 109.9(5) . . ?
C67 C70 H70A 109.7 . . ?
C71 C70 H70A 109.7 . . ?
C67 C70 H70B 109.7 . . ?
C71 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
C76 C71 C72 117.4(6) . . ?
C76 C71 C70 121.2(6) . . ?
C72 C71 C70 121.4(6) . . ?
C73 C72 O15 123.4(6) . . ?
C73 C72 C71 120.2(6) . . ?
O15 C72 C71 116.4(6) . . ?
C72 C73 C74 122.2(6) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 117.0(6) . . ?
C73 C74 C77 120.6(7) . . ?
C75 C74 C77 122.4(6) . . ?
C76 C75 O16 124.5(6) . . ?
C76 C75 C74 120.1(6) . . ?
O16 C75 C74 115.3(6) . . ?
C71 C76 C75 123.0(6) . . ?
C71 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C74 C77 C78 112.8(5) . . ?
C74 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C74 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C83 C78 C79 117.8(6) . . ?
C83 C78 C77 122.3(7) . . ?
C79 C78 C77 119.9(6) . . ?
O17 C79 C80 125.1(6) . . ?
O17 C79 C78 115.8(6) . . ?
C80 C79 C78 119.1(6) . . ?
C79 C80 C81 122.6(6) . . ?
C79 C80 H80 118.7 . . ?
C81 C80 H80 118.7 . . ?
C82 C81 C80 116.6(6) . . ?
C82 C81 C84 123.5(6) . . ?
C80 C81 C84 119.8(6) . . ?
C83 C82 C81 121.8(6) . . ?
C83 C82 O18 123.9(6) . . ?
C81 C82 O18 114.3(6) . . ?
C82 C83 C78 122.1(6) . . ?
C82 C83 H83 119.0 . . ?
C78 C83 H83 119.0 . . ?
C85 C84 C81 111.5(6) . . ?
C85 C84 H84A 109.3 . . ?
C81 C84 H84A 109.3 . . ?
C85 C84 H84B 109.3 . . ?
C81 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
C86 C85 C90 117.0(6) . . ?
C86 C85 C84 121.8(6) . . ?
C90 C85 C84 121.2(6) . . ?
O19 C86 C85 116.4(6) . . ?
O19 C86 C87 121.5(6) . . ?
C85 C86 C87 122.1(6) . . ?
C88 C87 C86 119.9(6) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C87 117.5(6) . . ?
C89 C88 C91 122.8(5) . . ?
C87 C88 C91 119.7(6) . . ?
C90 C89 C88 121.7(6) . . ?
C90 C89 O20 123.4(6) . . ?
C88 C89 O20 114.7(6) . . ?
C89 C90 C85 121.7(6) . . ?
C89 C90 H90 119.1 . . ?
C85 C90 H90 119.1 . . ?
C88 C91 C57 113.7(5) . . ?
C88 C91 H91A 108.8 . . ?
C57 C91 H91A 108.8 . . ?
C88 C91 H91B 108.8 . . ?
C57 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C93 C92 O11 107.6(8) . . ?
C93 C92 H92A 110.2 . . ?
O11 C92 H92A 110.2 . . ?
C93 C92 H92B 110.2 . . ?
O11 C92 H92B 110.2 . . ?
H92A C92 H92B 108.5 . . ?
C94 C93 C92 176.4(13) . . ?
C93 C94 H94 180.0 . . ?
O12 C95 C96 104.6(7) . . ?
O12 C95 H95A 110.8 . . ?
C96 C95 H95A 110.8 . . ?
O12 C95 H95B 110.8 . . ?
C96 C95 H95B 110.8 . . ?
H95A C95 H95B 108.9 . . ?
C95 C96 C97 112.6(7) . . ?
C95 C96 H96A 109.1 . . ?
C97 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C97 C96 H96B 109.1 . . ?
H96A C96 H96B 107.8 . . ?
C98 C97 C96 111.3(8) . . ?
C98 C97 H97A 109.4 . . ?
C96 C97 H97A 109.4 . . ?
C98 C97 H97B 109.4 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C99 C98 C97 113.8(9) . . ?
C99 C98 H98A 108.8 . . ?
C97 C98 H98A 108.8 . . ?
C99 C98 H98B 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
C100 C99 C98 118.0(9) . . ?
C100 C99 H99A 107.8 . . ?
C98 C99 H99A 107.8 . . ?
C100 C99 H99B 107.8 . . ?
C98 C99 H99B 107.8 . . ?
H99A C99 H99B 107.1 . . ?
C99 C100 C101 116.9(8) . . ?
C99 C100 H10A 108.1 . . ?
C101 C100 H10A 108.1 . . ?
C99 C100 H10B 108.1 . . ?
C101 C100 H10B 108.1 . . ?
H10A C100 H10B 107.3 . . ?
C102 C101 C100 120.0(9) . . ?
C102 C101 H10C 107.3 . . ?
C100 C101 H10C 107.3 . . ?
C102 C101 H10D 107.3 . . ?
C100 C101 H10D 107.3 . . ?
H10C C101 H10D 106.9 . . ?
C103 C102 C101 117.7(8) . . ?
C103 C102 H10E 107.9 . . ?
C101 C102 H10E 107.9 . . ?
C103 C102 H10F 107.9 . . ?
C101 C102 H10F 107.9 . . ?
H10E C102 H10F 107.2 . . ?
C102 C103 C104 116.2(8) . . ?
C102 C103 H10G 108.2 . . ?
C104 C103 H10G 108.2 . . ?
C102 C103 H10H 108.2 . . ?
C104 C103 H10H 108.2 . . ?
H10G C103 H10H 107.4 . . ?
C103 C104 Br2 117.4(7) . . ?
C103 C104 H10I 107.9 . . ?
Br2 C104 H10I 107.9 . . ?
C103 C104 H10J 108.0 . . ?
Br2 C104 H10J 107.9 . . ?
H10I C104 H10J 107.2 . . ?
O13 C105 H10K 109.5 . . ?
O13 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O13 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
O14 C106 H10N 109.5 . . ?
O14 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
O14 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
O15 C107 H10Q 109.5 . . ?
O15 C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
O15 C107 H10S 109.5 . . ?
H10Q C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
O16 C108 H10T 109.5 . . ?
O16 C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O16 C108 H10V 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
O17 C109 H10W 109.5 . . ?
O17 C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
O17 C109 H10Y 109.5 . . ?
H10W C109 H10Y 109.5 . . ?
H10X C109 H10Y 109.5 . . ?
O18 C110 H11A 109.5 . . ?
O18 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
O18 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O19 C111 H11D 109.5 . . ?
O19 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O19 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O20 C112 H11G 109.5 . . ?
O20 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O20 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N1 C113 H11J 109.5 . . ?
N1 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
N1 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
N3 C119 H11M 109.5 . . ?
N3 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
N3 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
O22 C118 N2 118.4(11) . . ?
O22 C118 H118 120.8 . . ?
N2 C118 H118 120.8 . . ?
N2 C117 H11P 109.5 . . ?
N2 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
N2 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
N2 C116 H11S 109.5 . . ?
N2 C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
N2 C116 H11U 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
N1 C114 H11V 109.5 . . ?
N1 C114 H11W 109.5 . . ?
H11V C114 H11W 109.5 . . ?
N1 C114 H11$ 109.5 . . ?
H11V C114 H11$ 109.5 . . ?
H11W C114 H11$ 109.5 . . ?
N3 C120 H12A 109.5 . . ?
N3 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N3 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N4 C122 H12D 109.5 . . ?
N4 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
N4 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
O23 C121 N3 115.0(12) . . ?
O23 C121 H121 122.5 . . ?
N3 C121 H121 122.5 . . ?
N4 C123 H12G 109.5 . . ?
N4 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
N4 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
O24 C124 N4 124.6(7) . . ?
O24 C124 H124 117.7 . . ?
N4 C124 H124 117.7 . . ?
O21 C115 N1 112.2(11) . . ?
O21 C115 H115 123.9 . . ?
N1 C115 H115 123.9 . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.063

